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 8 physical rank 1 will use CUDA device of pe 7 Pe 10 physical rank 3 will use CUDA device of pe 7 Pe 12 physical rank 5 will use CUDA device of pe 7 Pe 9 physical rank 2 will use CUDA device of pe 7 Pe 13 physical rank 6 will use CUDA device of pe 7 Pe 11 physical rank 4 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 Pe 6 physical rank 6 will use CUDA device of pe 4 Pe 5 physical rank 5 will use CUDA device of pe 4 Pe 1 physical rank 1 will use CUDA device of pe 4 Pe 3 physical rank 3 will use CUDA device of pe 4 Pe 0 physical rank 0 will use CUDA device of pe 4 Pe 2 physical rank 2 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 0.0293732 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 37.9297 MB of memory in use based on /proc/self/stat Info: Configuration file is MD.conf Info: Working in the current directory /mnt/c/scratch/sciteam/ribeiro/1kjf/1kjf/HIVprotease_without_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 Equilibration.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 96.2242 0 0 Info: PERIODIC CELL BASIS 2 0 78.5324 0 Info: PERIODIC CELL BASIS 3 0 0 74.3011 Info: PERIODIC CELL CENTER -1.94839 -0.767252 0.471599 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 Equilibration.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.dcd Info: DCD FREQUENCY 5000 Info: DCD FIRST STEP 5000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME MD.xst Info: XST FREQUENCY 5000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME MD Info: RESTART FILENAME MD.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 -9.4587e-06 -9.4587e-06 -9.4587e-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 1475614843 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB HIVprotease_without_substrate_QwikMD.pdb Info: STRUCTURE FILE HIVprotease_without_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 Equilibration.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: 1.31257 Info: Reading pdb file HIVprotease_without_substrate_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.204263 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 57206 ATOMS Info: 39144 BONDS Info: 23804 ANGLES Info: 8488 DIHEDRALS Info: 528 IMPROPERS Info: 194 CROSSTERMS Info: 0 EXCLUSIONS Info: 55568 RIGID BONDS Info: 116050 DEGREES OF FREEDOM Info: 19618 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 19618 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 348861 amu Info: TOTAL CHARGE = 2.30223e-06 e Info: MASS DENSITY = 1.03177 g/cm^3 Info: ATOM DENSITY = 0.101886 atoms/A^3 Info: ***************************** Info: Reading from binary file Equilibration.restart.coor Info: Info: Entering startup at 2.38959 s, 144.574 MB of memory in use Info: Startup phase 0 took 0.000366206 s, 144.605 MB of memory in use Info: ADDED 71306 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.0914047 s, 155.273 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 0.0104503 s, 161.137 MB of memory in use Info: Startup phase 3 took 0.00023081 s, 161.219 MB of memory in use Info: Startup phase 4 took 0.00147085 s, 163.395 MB of memory in use Info: Startup phase 5 took 0.000222069 s, 163.531 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 Equilibration.restart.vel Info: REMOVING COM VELOCITY 0.00920011 0.00544245 -0.000180422 Info: LARGEST PATCH (62) HAS 367 ATOMS Info: TORUS A SIZE 24 USING 14 Info: TORUS B SIZE 24 USING 0 1 Info: TORUS C SIZE 24 USING 19 20 21 22 23 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 0.0568206 s, 174.875 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 0.678573 s, 176.176 MB of memory in use Info: Startup phase 8 took 0.00296946 s, 175.398 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.03891 s, 175.656 MB of memory in use Info: CREATING 6254 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Pe 7 hosts 0 local and 5 remote patches for pe 7 Pe 12 hosts 0 local and 8 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 8 hosts 0 local and 10 remote patches for pe 7 Pe 9 hosts 0 local and 5 remote patches for pe 7 Pe 10 hosts 0 local and 4 remote patches for pe 7 Info: Found 247 unique exclusion lists needing 708 bytes Pe 5 hosts 0 local and 8 remote patches for pe 4 Pe 1 hosts 0 local and 6 remote patches for pe 4 Pe 6 hosts 0 local and 6 remote patches for pe 4 Pe 2 hosts 0 local and 9 remote patches for pe 4 Pe 3 hosts 0 local and 7 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 4 hosts 0 local and 5 remote patches for pe 4 Info: Startup phase 10 took 0.0275212 s, 180.961 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 0.00042816 s, 181.062 MB of memory in use Info: Startup phase 12 took 9.7169e-05 s, 181.062 MB of memory in use Info: Finished startup at 3.29905 s, 181.062 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 -18.5746 -100.791 208.847 -100.792 -244.708 -52.9312 208.847 -52.9303 -38.4547 GPRESSURE: 0 29.0779 -163.326 128.286 -102.305 -158.315 -59.7155 210.88 -26.2959 -78.3424 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 578.7658 1727.4084 1783.6833 104.7842 -212059.1090 17923.9235 0.0000 0.0000 34459.6327 -155480.9111 298.8518 -189940.5438 -155388.2542 298.8518 -100.5790 -69.1930 561472.3175 -100.5790 -69.1930 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 3.37404 LDB: ============== END OF LOAD BALANCING =============== 3.37423 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.37577 LDB: ============= START OF LOAD BALANCING ============== 3.61806 LDB: Largest compute 5841 load 0.014303 is 15.2% of average load 0.093899 LDB: Average compute 0.001099 is 1.2% of average load 0.093899 LDB: Partitioning computes with target load 0.009390 LDB: Increased migratable compute count from 1056 to 1056 LDB: Largest unpartitionable compute is 0.014303 LDB: ============== END OF LOAD BALANCING =============== 3.62313 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.62763 Info: Initial time: 140 CPUs 0.00304697 s/step 0.0176329 days/ns 195.758 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.68489 LDB: ============== END OF LOAD BALANCING =============== 3.68505 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.68654 LDB: ============= START OF LOAD BALANCING ============== 3.89654 LDB: Largest compute 5841 load 0.014605 is 15.2% of average load 0.096292 LDB: Average compute 0.001084 is 1.1% of average load 0.096292 LDB: TIME 3.89999 LOAD: AVG 0.0962923 MAX 0.172187 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 195.168 MB LDB: TIME 3.90132 LOAD: AVG 0.0962923 MAX 0.134932 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 TorusLB MEM: 195.184 MB LDB: ============== END OF LOAD BALANCING =============== 3.90449 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.90895 Info: Initial time: 140 CPUs 0.00266474 s/step 0.015421 days/ns 195.191 MB memory LDB: ============= START OF LOAD BALANCING ============== 4.16735 LDB: Largest compute 5841 load 0.017537 is 14.4% of average load 0.121464 LDB: Average compute 0.001352 is 1.1% of average load 0.121464 LDB: TIME 4.17083 LOAD: AVG 0.121464 MAX 0.168705 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 195.559 MB LDB: TIME 4.17115 LOAD: AVG 0.121464 MAX 0.168705 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 195.562 MB LDB: TIME 4.17124 LOAD: AVG 0.121464 MAX 0.168705 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 195.562 MB LDB: ============== END OF LOAD BALANCING =============== 4.17314 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.17737 Info: Initial time: 140 CPUs 0.00258185 s/step 0.0149413 days/ns 195.512 MB memory LDB: ============= START OF LOAD BALANCING ============== 4.43608 LDB: Largest compute 5788 load 0.017890 is 14.7% of average load 0.121777 LDB: Average compute 0.001346 is 1.1% of average load 0.121777 LDB: TIME 4.43957 LOAD: AVG 0.121777 MAX 0.169602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 195.512 MB LDB: TIME 4.43988 LOAD: AVG 0.121777 MAX 0.169602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 195.527 MB LDB: TIME 4.43998 LOAD: AVG 0.121777 MAX 0.169602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 195.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4.44197 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.44632 Info: Benchmark time: 140 CPUs 0.00258749 s/step 0.0149739 days/ns 196.242 MB memory Info: Benchmark time: 140 CPUs 0.00259183 s/step 0.014999 days/ns 196.312 MB memory Info: Benchmark time: 140 CPUs 0.00258691 s/step 0.0149705 days/ns 196.312 MB memory Info: Benchmark time: 140 CPUs 0.00258021 s/step 0.0149318 days/ns 196.312 MB memory Info: Benchmark time: 140 CPUs 0.00259364 s/step 0.0150095 days/ns 196.312 MB memory Info: Benchmark time: 140 CPUs 0.00260053 s/step 0.0150494 days/ns 196.312 MB memory PRESSURE: 1000 -129.765 -158.601 -33.2152 -158.599 111.151 -79.1053 -33.2165 -79.1052 41.3981 GPRESSURE: 1000 -76.3405 -140.171 17.3094 -216.068 147.463 -15.0509 -55.0621 -93.5312 51.4119 PRESSAVG: 1000 -9.42986 -27.4664 12.756 -27.4664 -6.33081 -1.4941 12.756 -1.49404 6.1113 GPRESSAVG: 1000 -9.55243 -27.3385 12.9979 -27.4276 -6.66511 -1.2627 13.0381 -1.59571 6.38077 TIMING: 1000 CPU: 2.73322, 0.00268664/step Wall: 2.73322, 0.00268664/step, 7.46215 hours remaining, 196.312500 MB of memory in use. ENERGY: 1000 612.9034 1803.7755 1783.6143 110.4491 -212264.4839 18420.6514 0.0000 0.0000 34445.6879 -155087.4024 298.7309 -189533.0903 -154995.5186 298.6638 7.5947 40.8447 564028.0454 -3.2165 -3.2789 PRESSURE: 2000 -22.7349 46.4498 15.1522 46.4501 -345.708 -30.0183 15.1512 -30.0193 -424.006 GPRESSURE: 2000 -11.7646 46.8056 -22.1444 73.323 -314.1 -2.91701 34.2409 -30.4301 -369.791 PRESSAVG: 2000 -10.8552 -23.476 4.41126 -23.476 32.7563 -17.3243 4.4112 -17.3243 -22.1124 GPRESSAVG: 2000 -10.8241 -23.4098 4.18612 -23.117 32.8839 -17.1831 4.4302 -17.2352 -22.3374 TIMING: 2000 CPU: 5.28816, 0.00255493/step Wall: 5.28816, 0.00255493/step, 7.09562 hours remaining, 196.312500 MB of memory in use. ENERGY: 2000 609.7474 1756.9294 1770.2422 96.3242 -211977.9078 17963.7594 0.0000 0.0000 34661.9930 -155118.9121 300.6068 -189780.9052 -155033.7906 300.1229 -264.1496 -231.8853 562340.6656 -0.0704 -0.0925 PRESSURE: 3000 84.0736 151.273 -5.89739 151.272 5.64983 199.406 -5.89849 199.407 7.70457 GPRESSURE: 3000 131.923 255.524 32.0344 69.9203 -17.8446 267.623 50.909 97.6108 79.9577 PRESSAVG: 3000 0.30651 7.97359 -15.6 7.9736 -7.27607 43.8047 -15.6 43.8046 8.36281 GPRESSAVG: 3000 0.33298 8.09187 -15.4859 7.37876 -7.37139 43.896 -15.7632 43.9166 8.40046 TIMING: 3000 CPU: 7.84181, 0.00255365/step Wall: 7.84181, 0.00255365/step, 7.09135 hours remaining, 196.312500 MB of memory in use. ENERGY: 3000 590.5947 1707.9727 1792.7361 103.7422 -212329.7261 18186.0029 0.0000 0.0000 34351.7573 -155596.9203 297.9163 -189948.6775 -155501.2395 299.2333 32.4760 64.6788 561748.3475 0.4644 0.4540 PRESSURE: 4000 33.1366 -8.60301 49.6658 -8.60294 -168.673 16.3104 49.6662 16.3103 59.8311 GPRESSURE: 4000 46.6486 51.3056 144.349 -0.840802 -101.487 47.9398 -13.0602 -25.3662 85.3786 PRESSAVG: 4000 7.18639 13.3684 2.70595 13.3685 -17.0439 1.75903 2.70594 1.75902 5.99516 GPRESSAVG: 4000 7.1162 13.3744 2.87451 13.0454 -17.1471 1.71063 2.55466 1.71091 6.15856 TIMING: 4000 CPU: 10.3969, 0.00255506/step Wall: 10.3969, 0.00255506/step, 7.09456 hours remaining, 196.316406 MB of memory in use. ENERGY: 4000 610.8027 1774.6879 1749.6246 107.7679 -212619.7146 18426.2953 0.0000 0.0000 34665.8797 -155284.6566 300.6405 -189950.5363 -155197.8635 298.8506 -25.2352 10.1800 560491.4769 -1.2874 -1.2908 LDB: ============= START OF LOAD BALANCING ============== 14.4251 LDB: ============== END OF LOAD BALANCING =============== 14.4253 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14.4269 LDB: ============= START OF LOAD BALANCING ============== 14.6825 LDB: Largest compute 5841 load 0.017935 is 15.1% of average load 0.118604 LDB: Average compute 0.001341 is 1.1% of average load 0.118604 LDB: TIME 14.6861 LOAD: AVG 0.118604 MAX 0.16417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 196.562 MB LDB: TIME 14.6864 LOAD: AVG 0.118604 MAX 0.16417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 196.609 MB LDB: TIME 14.6865 LOAD: AVG 0.118604 MAX 0.16417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 196.609 MB LDB: ============== END OF LOAD BALANCING =============== 14.6882 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14.6923 PRESSURE: 5000 -310.219 62.9671 -52.1646 62.9671 104.139 -33.1792 -52.1639 -33.1796 -187.782 GPRESSURE: 5000 -330.337 25.5253 -3.44998 53.8234 165.779 -7.67369 -71.7356 53.6231 -121.125 PRESSAVG: 5000 7.13723 -1.10196 -8.43121 -1.10196 -26.4748 -7.10978 -8.43122 -7.10977 18.1542 GPRESSAVG: 5000 7.27592 -0.73202 -8.69108 -0.70659 -26.4455 -7.34899 -7.67425 -6.69366 17.9381 TIMING: 5000 CPU: 12.9667, 0.00256984/step Wall: 12.9667, 0.00256984/step, 7.13487 hours remaining, 200.132812 MB of memory in use. ENERGY: 5000 604.5375 1729.9593 1779.4838 119.8714 -211935.0509 18023.6350 0.0000 0.0000 34393.0045 -155284.5594 298.2740 -189677.5639 -155193.7179 299.2222 -131.2873 -95.2279 562262.2307 -0.3944 -0.4105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.016 seconds, 200.137 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.005 seconds, 201.484 MB of memory in use PRESSURE: 6000 -78.0324 112.785 -50.1472 112.782 88.3199 -138.877 -50.146 -138.876 57.0989 GPRESSURE: 6000 -7.25373 179.701 -73.3323 77.2429 83.7481 -85.4022 -42.9388 -148.395 81.3412 PRESSAVG: 6000 -17.0962 -14.4658 25.9602 -14.4657 10.3189 -36.0599 25.9602 -36.0599 15.4285 GPRESSAVG: 6000 -16.9346 -14.684 25.8412 -14.5806 10.232 -35.5711 25.9065 -36.1601 15.4675 TIMING: 6000 CPU: 15.6394, 0.00267264/step Wall: 15.6394, 0.00267264/step, 7.41955 hours remaining, 201.570312 MB of memory in use. ENERGY: 6000 588.3141 1767.3460 1765.2105 102.2613 -212521.6015 18110.9462 0.0000 0.0000 34609.8985 -155577.6250 300.1550 -190187.5235 -155488.1453 299.2110 22.4621 52.6119 559589.6924 2.8837 2.9216 PRESSURE: 7000 -260.076 29.281 64.0156 29.28 -391.238 76.7081 64.0151 76.7084 -395.426 GPRESSURE: 7000 -247.969 45.0716 109.498 -18.6589 -348.449 34.5221 45.4585 3.60653 -363.201 PRESSAVG: 7000 20.0679 -13.0138 -2.93119 -13.0138 8.68431 1.62381 -2.93121 1.62384 -35.6729 GPRESSAVG: 7000 20.0362 -12.9809 -2.88719 -12.9028 8.93116 1.46073 -2.46582 1.3639 -36.0012 TIMING: 7000 CPU: 18.1889, 0.0025495/step Wall: 18.1889, 0.0025495/step, 7.07699 hours remaining, 201.714844 MB of memory in use. ENERGY: 7000 611.3462 1727.3641 1783.6103 94.0325 -211791.8067 17857.6344 0.0000 0.0000 34267.9437 -155449.8754 297.1894 -189717.8192 -155356.0778 299.1934 -348.9133 -319.8730 563346.8912 -2.3069 -2.3446 PRESSURE: 8000 -51.6177 -54.1331 -108.452 -54.1323 -280.855 56.3448 -108.451 56.3438 182.192 GPRESSURE: 8000 -32.0511 -33.1184 -93.4042 -42.8245 -262.334 71.0032 -81.2322 32.5518 255.658 PRESSAVG: 8000 30.2818 5.73213 -13.4577 5.73214 -14.3471 -0.963703 -13.4577 -0.963733 -4.94044 GPRESSAVG: 8000 30.0527 4.98037 -13.419 5.91079 -14.3811 -1.67654 -13.8554 -0.837996 -4.62723 TIMING: 8000 CPU: 20.7417, 0.00255288/step Wall: 20.7417, 0.00255288/step, 7.08567 hours remaining, 201.714844 MB of memory in use. ENERGY: 8000 610.8349 1773.8040 1769.2755 100.9335 -212446.5203 18382.2230 0.0000 0.0000 34481.1808 -155328.2686 299.0387 -189809.4494 -155242.5378 299.1464 -50.0935 -12.9090 562258.1846 3.6647 3.6815 LDB: ============= START OF LOAD BALANCING ============== 24.7742 LDB: ============== END OF LOAD BALANCING =============== 24.7743 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24.7761 LDB: ============= START OF LOAD BALANCING ============== 25.0324 LDB: Largest compute 5841 load 0.016838 is 14.2% of average load 0.118691 LDB: Average compute 0.001340 is 1.1% of average load 0.118691 LDB: TIME 25.036 LOAD: AVG 0.118691 MAX 0.164634 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 200.16 MB LDB: TIME 25.0363 LOAD: AVG 0.118691 MAX 0.164634 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.309 MB LDB: TIME 25.0364 LOAD: AVG 0.118691 MAX 0.164634 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25.0383 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25.0425 PRESSURE: 9000 -117.421 -129.387 -190.814 -129.389 5.82463 -193.369 -190.814 -193.368 80.9217 GPRESSURE: 9000 -115.883 -161.992 -213.167 -113.966 113.321 -165.086 -129.901 -195.028 77.9046 PRESSAVG: 9000 -14.9698 26.3864 -35.1979 26.3864 6.81321 -11.0797 -35.1979 -11.0797 5.82105 GPRESSAVG: 9000 -14.867 26.797 -34.8689 26.1968 6.9514 -10.5581 -35.1796 -11.0915 5.57941 TIMING: 9000 CPU: 23.312, 0.00257025/step Wall: 23.312, 0.00257025/step, 7.13315 hours remaining, 202.554688 MB of memory in use. ENERGY: 9000 586.7938 1797.5329 1749.9936 102.9947 -212446.0434 18217.0130 0.0000 0.0000 34366.1804 -155625.5350 298.0413 -189991.7155 -155535.2719 298.9607 -10.2249 25.1144 561941.1690 -0.7785 -0.7787 PRESSURE: 10000 78.0607 74.3294 -146.097 74.3298 187.942 135.441 -146.098 135.441 -196.278 GPRESSURE: 10000 103.707 43.1184 -114.916 128.713 209.804 156.473 -194.488 143.623 -143.73 PRESSAVG: 10000 -25.9962 16.0312 -16.8192 16.0312 -14.2692 1.32995 -16.8191 1.32993 28.6938 GPRESSAVG: 10000 -25.8693 15.793 -17.1888 15.6584 -14.3521 1.18626 -16.6176 1.00919 28.7966 TIMING: 10000 CPU: 25.8655, 0.00255346/step Wall: 25.8655, 0.00255346/step, 7.08586 hours remaining, 202.570312 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: 10000 585.9802 1861.1479 1740.9559 99.2862 -212240.9882 18211.1768 0.0000 0.0000 34396.3821 -155346.0590 298.3033 -189742.4412 -155258.2116 298.6864 23.2416 56.5935 564216.0328 -3.8572 -3.8083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.069 seconds, 202.570 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=10000) takes 0.009 seconds, 203.855 MB of memory in use PRESSURE: 11000 140.923 -20.015 86.8891 -20.0165 116.46 -38.8169 86.8888 -38.8181 -41.5812 GPRESSURE: 11000 118.499 68.4916 125.075 -6.52316 142.823 -11.6617 76.455 44.2578 56.3462 PRESSAVG: 11000 21.9737 -35.4705 -11.1294 -35.4705 33.1626 -6.47337 -11.1293 -6.4734 -43.2965 GPRESSAVG: 11000 21.7804 -35.1634 -11.4756 -35.5238 33.2663 -6.48258 -11.0429 -6.54584 -43.2711 TIMING: 11000 CPU: 28.4973, 0.00263186/step Wall: 28.4973, 0.00263186/step, 7.30268 hours remaining, 203.886719 MB of memory in use. ENERGY: 11000 596.4155 1781.4021 1761.0537 107.4628 -212318.0368 18434.6709 0.0000 0.0000 34447.6637 -155189.3680 298.7480 -189637.0317 -155091.2167 299.2749 71.9342 105.8892 561425.9199 3.9466 3.9252 PRESSURE: 12000 269.468 -54.855 -24.2319 -54.8562 -185.954 -18.9214 -24.2312 -18.9211 27.8234 GPRESSURE: 12000 245.06 -47.5354 -41.0532 -122.148 -122.328 95.2833 -37.011 -94.5705 81.1414 PRESSAVG: 12000 11.8685 3.22121 0.0279899 3.22118 -21.0262 -8.36097 0.0279593 -8.36098 13.4051 GPRESSAVG: 12000 11.9933 2.77815 0.394641 3.74653 -21.2127 -8.39629 -0.234654 -8.23433 13.1715 TIMING: 12000 CPU: 31.0533, 0.00255601/step Wall: 31.0533, 0.00255601/step, 7.09151 hours remaining, 203.886719 MB of memory in use. ENERGY: 12000 604.2266 1770.9689 1744.8569 115.9311 -212282.0901 18218.0744 0.0000 0.0000 34651.0319 -155177.0004 300.5117 -189828.0323 -155085.6089 299.4425 37.1125 67.9579 562231.3715 1.4158 1.3174 LDB: ============= START OF LOAD BALANCING ============== 35.0888 LDB: ============== END OF LOAD BALANCING =============== 35.089 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35.0905 LDB: ============= START OF LOAD BALANCING ============== 35.3487 LDB: Largest compute 5841 load 0.018960 is 16.0% of average load 0.118729 LDB: Average compute 0.001339 is 1.1% of average load 0.118729 LDB: TIME 35.3522 LOAD: AVG 0.118729 MAX 0.16404 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 202.199 MB LDB: TIME 35.3525 LOAD: AVG 0.118729 MAX 0.16404 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.199 MB LDB: TIME 35.3526 LOAD: AVG 0.118729 MAX 0.16404 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.199 MB LDB: ============== END OF LOAD BALANCING =============== 35.3543 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35.3586 PRESSURE: 13000 83.6794 -13.3086 26.7347 -13.3078 -67.8937 180.319 26.7355 180.32 204.736 GPRESSURE: 13000 102.162 -37.7215 25.6582 -14.5605 -32.1775 190.837 -15.0544 173.886 238.364 PRESSAVG: 13000 4.0371 5.48549 -14.1792 5.4855 -26.7336 1.24546 -14.1792 1.24548 19.4312 GPRESSAVG: 13000 4.00911 6.07847 -14.4067 5.1843 -26.9629 1.22444 -13.7982 1.08272 19.8048 TIMING: 13000 CPU: 33.6255, 0.00257216/step Wall: 33.6255, 0.00257216/step, 7.13561 hours remaining, 202.777344 MB of memory in use. ENERGY: 13000 594.6133 1827.2390 1760.6243 113.0291 -212559.2482 18468.5763 0.0000 0.0000 34410.0086 -155385.1576 298.4214 -189795.1662 -155294.4222 299.5919 73.5071 102.7826 562420.0526 -1.0884 -1.0497 PRESSURE: 14000 -259.684 75.8133 28.699 75.8147 -135.055 -32.4402 28.6999 -32.4394 -319.984 GPRESSURE: 14000 -270.104 108.806 64.6358 36.4084 -66.1 -29.3398 -39.912 -65.4991 -280.914 PRESSAVG: 14000 11.2051 -6.39537 -10.1189 -6.3954 -22.1493 -1.65803 -10.1189 -1.65805 -3.97065 GPRESSAVG: 14000 11.0947 -6.24855 -10.0409 -6.35232 -21.7583 -1.71429 -9.90434 -1.70662 -4.15534 TIMING: 14000 CPU: 36.1984, 0.00257287/step Wall: 36.1984, 0.00257287/step, 7.13687 hours remaining, 202.781250 MB of memory in use. ENERGY: 14000 607.2722 1747.5547 1790.6569 100.7114 -212018.2181 18019.6903 0.0000 0.0000 34421.7149 -155330.6176 298.5230 -189752.3325 -155235.9806 298.7284 -238.2412 -205.7059 563514.6853 -4.9716 -4.9397 PRESSURE: 15000 -11.8455 -38.8048 -21.9218 -38.8049 -3.63131 54.9305 -21.9218 54.9303 -148.612 GPRESSURE: 15000 34.4444 -104.554 -59.7063 -19.2636 22.9148 15.3501 -82.3809 32.9623 -119.908 PRESSAVG: 15000 3.92213 35.4006 22.5958 35.4006 -5.37779 26.2542 22.5958 26.2542 -0.567386 GPRESSAVG: 15000 4.20338 34.9147 22.8269 35.6388 -5.55105 26.4466 22.1611 26.2083 -0.696365 TIMING: 15000 CPU: 38.7681, 0.00256979/step Wall: 38.7681, 0.00256979/step, 7.12759 hours remaining, 202.781250 MB of memory in use. ENERGY: 15000 571.2453 1748.3148 1756.4067 86.5934 -212239.2770 18146.2770 0.0000 0.0000 34531.2289 -155399.2110 299.4727 -189930.4399 -155313.0011 298.8839 -54.6961 -20.8496 561729.2693 -0.6744 -0.6813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE MD.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, 202.781 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=15000) takes 0.004 seconds, 202.781 MB of memory in use PRESSURE: 16000 -232.251 -3.88627 -157.213 -3.88617 -63.312 24.573 -157.213 24.5733 -9.51335 GPRESSURE: 16000 -179.971 62.7125 -163.499 -18.9554 -70.3213 -9.93543 -171.595 50.0704 44.4755 PRESSAVG: 16000 19.3581 25.3268 1.21639 25.3268 -2.1767 3.81198 1.21643 3.812 -23.0099 GPRESSAVG: 16000 19.2687 25.4682 1.132 25.1876 -2.18115 3.63394 1.27522 3.74588 -22.5882 TIMING: 16000 CPU: 41.3408, 0.00257264/step Wall: 41.3408, 0.00257264/step, 7.13478 hours remaining, 202.781250 MB of memory in use. ENERGY: 16000 607.6600 1812.8859 1728.5684 112.3859 -212100.4634 18067.9726 0.0000 0.0000 34398.1288 -155372.8619 298.3184 -189770.9907 -155286.7103 299.4383 -101.6922 -68.6057 562047.2549 -1.9428 -1.8336 LDB: ============= START OF LOAD BALANCING ============== 45.3753 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 45.3755 LDB: =============== DONE WITH MIGRATION ================ 45.3771 LDB: ============= START OF LOAD BALANCING ============== 45.6329 LDB: Largest compute 5841 load 0.017455 is 14.7% of average load 0.118727 LDB: Average compute 0.001338 is 1.1% of average load 0.118727 LDB: TIME 45.6365 LOAD: AVG 0.118727 MAX 0.164329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 202.195 MB LDB: TIME 45.6369 LOAD: AVG 0.118727 MAX 0.164329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.332 MB LDB: TIME 45.637 LOAD: AVG 0.118727 MAX 0.164329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.332 MB LDB: ============== END OF LOAD BALANCING =============== 45.6387 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45.643 PRESSURE: 17000 62.0556 44.0643 14.6594 44.0642 -2.44892 36.6504 14.6587 36.6505 -232.182 GPRESSURE: 17000 87.9592 80.5493 4.65934 17.4144 23.2685 21.1677 9.94387 11.1919 -174.596 PRESSAVG: 17000 -18.5574 9.04516 7.29473 9.04518 6.42469 33.3182 7.29469 33.3183 14.6652 GPRESSAVG: 17000 -18.3113 9.04249 7.79784 9.3287 6.41197 32.9489 7.25049 33.2486 14.1924 TIMING: 17000 CPU: 43.9119, 0.00257113/step Wall: 43.9119, 0.00257113/step, 7.12987 hours remaining, 202.101562 MB of memory in use. ENERGY: 17000 632.7733 1799.6696 1764.9532 102.5607 -212529.9442 18415.2118 0.0000 0.0000 34472.4400 -155342.3356 298.9629 -189814.7756 -155248.7019 299.0939 -57.5251 -21.1229 563163.2773 0.8442 0.7643 PRESSURE: 18000 -187.35 -87.4945 193.723 -87.4945 -134.606 -307.521 193.722 -307.519 54.9511 GPRESSURE: 18000 -112.945 -134.527 251.037 -102.515 -114.768 -328.63 172.239 -372.979 71.9768 PRESSAVG: 18000 -20.8734 -2.78843 4.12727 -2.78844 -14.0879 7.72403 4.12727 7.72408 37.7276 GPRESSAVG: 18000 -20.9653 -3.05025 3.60206 -2.54334 -14.058 7.43252 4.10645 8.06051 37.7108 TIMING: 18000 CPU: 46.4746, 0.00256268/step Wall: 46.4746, 0.00256268/step, 7.10574 hours remaining, 202.437500 MB of memory in use. ENERGY: 18000 565.8306 1708.1362 1758.5331 104.8242 -211821.8266 18138.5571 0.0000 0.0000 34269.0301 -155276.9153 297.1988 -189545.9454 -155185.9610 299.7445 -89.0014 -51.9120 563843.0208 0.9221 0.8958 PRESSURE: 19000 -260.005 -76.1653 -18.6805 -76.1658 -177.294 -48.1915 -18.6805 -48.1911 -110.842 GPRESSURE: 19000 -256.63 -49.3154 23.9267 -50.218 -157.264 -67.4797 -36.7067 -98.3747 -41.5649 PRESSAVG: 19000 21.7995 -10.2966 9.51306 -10.2965 -15.9682 -25.8246 9.51306 -25.8245 8.19435 GPRESSAVG: 19000 21.544 -9.9388 9.41643 -10.509 -16.1435 -25.4569 9.92923 -26.1296 8.51953 TIMING: 19000 CPU: 49.03, 0.00255545/step Wall: 49.03, 0.00255545/step, 7.08499 hours remaining, 202.464844 MB of memory in use. ENERGY: 19000 661.8869 1785.9780 1744.2283 111.2362 -211962.7004 18126.0376 0.0000 0.0000 34357.4180 -155175.9154 297.9653 -189533.3334 -155081.0336 299.7563 -182.7137 -151.8198 563849.3915 4.6752 4.6400 PRESSURE: 20000 18.0691 -80.7422 -60.0294 -80.7419 88.8571 46.4266 -60.0287 46.4279 -11.2894 GPRESSURE: 20000 42.0341 -197.142 -137.783 -75.4295 124.803 77.8196 -78.3398 27.2437 18.6313 PRESSAVG: 20000 -29.1043 -13.3998 -4.5931 -13.3998 39.1677 13.2832 -4.5931 13.2832 1.43487 GPRESSAVG: 20000 -28.9751 -13.5222 -4.43093 -13.7337 39.1032 13.2253 -5.27527 13.553 1.5507 TIMING: 20000 CPU: 51.5969, 0.00256681/step Wall: 51.5969, 0.00256681/step, 7.11578 hours remaining, 202.484375 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: 20000 603.0338 1805.7200 1758.0383 97.3827 -212452.0418 18435.1491 0.0000 0.0000 34748.0383 -155004.6795 301.3530 -189752.7179 -154911.1134 300.0611 31.8790 61.8229 561713.1166 3.8328 3.8930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE MD.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, 202.484 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=20000) takes 0.005 seconds, 202.484 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 55.6474 LDB: ============== END OF LOAD BALANCING =============== 55.6476 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55.6493 LDB: ============= START OF LOAD BALANCING ============== 55.9064 LDB: Largest compute 5788 load 0.017545 is 14.8% of average load 0.118801 LDB: Average compute 0.001338 is 1.1% of average load 0.118801 LDB: TIME 55.91 LOAD: AVG 0.118801 MAX 0.164638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 201.223 MB LDB: TIME 55.9103 LOAD: AVG 0.118801 MAX 0.164638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.336 MB LDB: TIME 55.9104 LOAD: AVG 0.118801 MAX 0.164638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 55.9123 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55.9164 PRESSURE: 21000 52.6518 -104.471 139.186 -104.47 -76.1677 35.5742 139.187 35.5737 -126.343 GPRESSURE: 21000 74.4033 -133.951 108.943 -133.705 -26.0533 56.5323 195.173 -4.60435 -103.605 PRESSAVG: 21000 -30.0417 -3.69057 21.318 -3.69053 23.5442 5.51507 21.318 5.5151 13.9811 GPRESSAVG: 21000 -30.2297 -3.77883 21.5962 -3.54282 23.8201 5.71975 21.7388 5.31809 14.1438 TIMING: 21000 CPU: 54.1882, 0.00259134/step Wall: 54.1882, 0.00259134/step, 7.18306 hours remaining, 202.519531 MB of memory in use. ENERGY: 21000 620.3866 1783.4008 1753.2276 100.9287 -212316.9298 18178.7493 0.0000 0.0000 34630.5176 -155249.7192 300.3338 -189880.2368 -155147.1007 299.3014 -49.9530 -18.4184 561178.2021 2.4945 2.5781 PRESSURE: 22000 252.739 -164.828 67.9524 -164.828 -166.103 -14.1172 67.9515 -14.1152 -196.009 GPRESSURE: 22000 246.96 -143.87 47.8971 -170.932 -149.338 35.1707 27.6724 12.8454 -105.086 PRESSAVG: 22000 -9.50159 20.2253 -40.8833 20.2253 11.8066 0.786329 -40.8833 0.786358 3.36954 GPRESSAVG: 22000 -9.23408 19.8231 -41.37 20.6215 11.4658 0.828987 -40.7577 1.18466 3.41917 TIMING: 22000 CPU: 56.7447, 0.00255646/step Wall: 56.7447, 0.00255646/step, 7.08564 hours remaining, 202.558594 MB of memory in use. ENERGY: 22000 632.5205 1793.9305 1760.0358 95.4319 -212052.0668 18139.9540 0.0000 0.0000 34659.0832 -154971.1109 300.5815 -189630.1941 -154878.7055 299.9866 -36.4578 -2.4877 561563.1771 1.8915 1.8836 PRESSURE: 23000 -101.711 11.2138 -103.409 11.2133 -25.3536 -31.548 -103.409 -31.549 82.0915 GPRESSURE: 23000 -70.2412 -42.9973 -41.588 101.513 -33.6939 -117.367 -103.858 79.5278 170.718 PRESSAVG: 23000 12.6055 2.44074 -34.3915 2.44072 -2.61008 -2.04131 -34.3915 -2.0413 0.19006 GPRESSAVG: 23000 12.8345 2.89128 -34.6718 1.81547 -2.57852 -2.02479 -34.3372 -2.1284 0.0348822 TIMING: 23000 CPU: 59.3047, 0.00256005/step Wall: 59.3047, 0.00256005/step, 7.09489 hours remaining, 202.558594 MB of memory in use. ENERGY: 23000 586.8336 1783.9294 1752.7748 108.4489 -212238.7440 18200.9059 0.0000 0.0000 34497.7481 -155308.1033 299.1824 -189805.8514 -155213.6920 300.0586 -14.9911 22.2611 561635.0693 3.3952 3.4303 PRESSURE: 24000 36.824 228.273 -73.7594 228.273 292.988 84.1589 -73.7593 84.1579 23.9661 GPRESSURE: 24000 49.821 212.832 -95.5977 260.202 338.167 144.191 -144.771 40.4159 74.9229 PRESSAVG: 24000 10.4136 4.69525 0.0034147 4.6952 11.547 6.45342 0.00342134 6.45336 -11.5714 GPRESSAVG: 24000 10.239 4.48966 0.394151 4.84078 11.5109 6.71025 -0.46185 6.10144 -11.329 TIMING: 24000 CPU: 61.8595, 0.00255482/step Wall: 61.8595, 0.00255482/step, 7.0797 hours remaining, 202.601562 MB of memory in use. ENERGY: 24000 563.4835 1767.1132 1760.4273 90.4792 -212275.9301 18198.9875 0.0000 0.0000 34432.8819 -155462.5576 298.6198 -189895.4394 -155362.4276 299.3777 117.9261 154.3037 561777.6109 3.4631 3.4736 LDB: ============= START OF LOAD BALANCING ============== 65.8947 LDB: ============== END OF LOAD BALANCING =============== 65.8948 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65.8963 LDB: ============= START OF LOAD BALANCING ============== 66.1529 LDB: Largest compute 5788 load 0.018288 is 15.4% of average load 0.118810 LDB: Average compute 0.001333 is 1.1% of average load 0.118810 LDB: TIME 66.1567 LOAD: AVG 0.11881 MAX 0.169656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.168 MB LDB: TIME 66.1571 LOAD: AVG 0.11881 MAX 0.169656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.375 MB LDB: TIME 66.1572 LOAD: AVG 0.11881 MAX 0.169656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 66.159 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66.1635 PRESSURE: 25000 -60.9831 23.5521 -39.5749 23.5514 185.207 26.7935 -39.5748 26.7947 -406.436 GPRESSURE: 25000 26.4557 59.4989 19.5957 -17.0632 158.641 61.3721 -76.0551 47.066 -369.88 PRESSAVG: 25000 31.3002 42.2834 0.751406 42.2834 15.0936 -0.915582 0.751402 -0.915579 -29.4271 GPRESSAVG: 25000 31.1506 42.0008 0.557888 42.1116 15.1305 -0.730835 0.816021 -0.582029 -29.3604 TIMING: 25000 CPU: 64.4338, 0.00257423/step Wall: 64.4337, 0.00257422/step, 7.13275 hours remaining, 203.242188 MB of memory in use. ENERGY: 25000 592.3858 1774.1639 1725.7504 93.5805 -212707.0853 18334.0985 0.0000 0.0000 34626.0317 -155561.0746 300.2949 -190187.1063 -155466.3095 299.1493 -94.0706 -61.5947 562217.4254 5.6556 5.6402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES The last position output (seq=25000) takes 0.164 seconds, 203.445 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=25000) takes 0.012 seconds, 203.445 MB of memory in use PRESSURE: 26000 -69.1729 46.0452 13.2281 46.0444 -442.101 -155.205 13.2279 -155.205 -76.9305 GPRESSURE: 26000 -28.4625 46.905 73.1536 68.1566 -387.551 -210.423 -21.6513 -92.3983 -81.3424 PRESSAVG: 26000 3.78178 -10.2769 18.5785 -10.2769 -10.2608 -12.1653 18.5785 -12.1653 18.2889 GPRESSAVG: 26000 3.78792 -10.0763 18.7785 -9.89808 -10.1348 -11.9767 18.1006 -12.3208 18.1855 TIMING: 26000 CPU: 67.3336, 0.00289985/step Wall: 67.3336, 0.00289985/step, 8.03421 hours remaining, 203.445312 MB of memory in use. ENERGY: 26000 629.4270 1762.4743 1774.3805 87.7732 -212341.1158 18054.4464 0.0000 0.0000 34384.6497 -155647.9646 298.2015 -190032.6143 -155551.5837 297.6407 -196.0683 -165.7852 561577.0102 3.9366 3.9462 PRESSURE: 27000 -144.716 -57.2821 88.8319 -57.2818 -1.53786 55.1976 88.8319 55.1967 -150.479 GPRESSURE: 27000 -78.3841 8.46581 120.535 -99.4884 22.3181 78.8759 70.3714 -21.0532 -124.954 PRESSAVG: 27000 20.1855 13.1874 14.8222 13.1874 -1.63356 5.20073 14.8221 5.20073 -12.8116 GPRESSAVG: 27000 20.3172 13.1343 14.7726 13.2116 -1.68575 4.8759 15.2926 4.87593 -12.7839 TIMING: 27000 CPU: 69.8818, 0.00254815/step Wall: 69.8818, 0.00254815/step, 7.05908 hours remaining, 203.445312 MB of memory in use. ENERGY: 27000 617.8911 1771.2189 1759.6371 92.5735 -212359.5754 18271.2688 0.0000 0.0000 34389.3863 -155457.5998 298.2426 -189846.9861 -155369.4988 298.3859 -98.9109 -60.3400 563204.5895 1.9134 1.9492 PRESSURE: 28000 -292.809 -83.9429 229.78 -83.9423 75.6513 -113.604 229.782 -113.602 -12.8926 GPRESSURE: 28000 -204.064 -115.508 205.964 -65.5671 111.519 -103.78 227.089 -162.878 -29.9794 PRESSAVG: 28000 -10.5018 -12.7082 25.923 -12.7082 -6.35501 4.32797 25.923 4.32798 25.0536 GPRESSAVG: 28000 -10.3784 -12.7226 25.9976 -12.7433 -6.34143 4.39611 25.916 4.78858 25.0591 TIMING: 28000 CPU: 72.4295, 0.00254779/step Wall: 72.4295, 0.00254779/step, 7.05737 hours remaining, 203.445312 MB of memory in use. ENERGY: 28000 594.1812 1750.5208 1739.0846 89.3563 -212352.0397 18193.0494 0.0000 0.0000 34322.4379 -155663.4094 297.6620 -189985.8473 -155573.2655 298.5671 -76.6835 -40.8413 562603.6841 2.7323 2.7798 LDB: ============= START OF LOAD BALANCING ============== 76.463 LDB: ============== END OF LOAD BALANCING =============== 76.4632 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76.4646 LDB: ============= START OF LOAD BALANCING ============== 76.7208 LDB: Largest compute 5788 load 0.018564 is 15.6% of average load 0.118867 LDB: Average compute 0.001333 is 1.1% of average load 0.118867 LDB: TIME 76.7244 LOAD: AVG 0.118867 MAX 0.167159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.035 MB LDB: TIME 76.7247 LOAD: AVG 0.118867 MAX 0.167159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.234 MB LDB: TIME 76.7248 LOAD: AVG 0.118867 MAX 0.167159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.234 MB LDB: ============== END OF LOAD BALANCING =============== 76.7266 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76.7308 PRESSURE: 29000 -83.9322 -1.25385 -67.7254 -1.25404 -210.261 73.1006 -67.7251 73.1025 -192.629 GPRESSURE: 29000 20.385 -44.7907 2.3527 63.5673 -223.922 104.379 -81.2383 3.95666 -171.886 PRESSAVG: 29000 6.64487 -7.38659 12.1373 -7.38659 11.6291 -25.0829 12.1373 -25.0829 -18.3364 GPRESSAVG: 29000 6.35928 -7.1816 12.0345 -7.1224 11.7095 -25.1798 11.9549 -25.1386 -18.1302 TIMING: 29000 CPU: 75.0018, 0.00257224/step Wall: 75.0018, 0.00257224/step, 7.12439 hours remaining, 201.890625 MB of memory in use. ENERGY: 29000 624.4870 1760.0008 1751.6100 110.4407 -212447.5890 18049.3750 0.0000 0.0000 34587.9808 -155563.6947 299.9649 -190151.6755 -155473.1687 299.1350 -162.2741 -125.1412 561039.8889 -0.0208 -0.0205 PRESSURE: 30000 -51.8863 -5.93233 -101.262 -5.93139 241.086 -180.314 -101.263 -180.313 -326.753 GPRESSURE: 30000 -4.68919 -1.32032 -99.054 6.44042 250.395 -202.938 -83.8538 -117.691 -291.909 PRESSAVG: 30000 -15.7074 -27.0506 -20.0768 -27.0506 20.6255 -40.8696 -20.0768 -40.8695 3.99398 GPRESSAVG: 30000 -15.5662 -27.075 -20.0116 -27.2604 20.5322 -40.7915 -19.9096 -40.8744 3.76957 TIMING: 30000 CPU: 77.5575, 0.00255572/step Wall: 77.5575, 0.00255572/step, 7.07794 hours remaining, 201.890625 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: 30000 607.1973 1816.6609 1770.0953 117.1868 -212652.7909 18332.8718 0.0000 0.0000 34462.0926 -155546.6863 298.8731 -190008.7789 -155453.1117 298.5054 -45.8513 -15.4013 561185.4283 2.9707 2.9119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE MD.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, 201.891 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31000 -297.346 -229.059 88.6118 -229.058 270.6 70.6897 88.6104 70.6902 29.8631 GPRESSURE: 31000 -298.825 -226.072 123.731 -222.49 331.721 74.9112 48.5978 55.3527 64.948 PRESSAVG: 31000 3.01282 -13.6136 -8.46025 -13.6136 24.028 8.00882 -8.46027 8.00879 -3.38267 GPRESSAVG: 31000 2.55448 -13.6803 -8.4503 -13.4585 24.3853 7.93219 -8.5966 7.95083 -3.42237 TIMING: 31000 CPU: 80.1335, 0.00257603/step Wall: 80.1335, 0.00257603/step, 7.13345 hours remaining, 201.890625 MB of memory in use. ENERGY: 31000 606.3084 1777.8850 1753.3280 101.7140 -212797.5972 18419.1538 0.0000 0.0000 34303.2505 -155835.9574 297.4956 -190139.2080 -155747.1099 298.3607 1.0390 32.6147 560212.7114 7.8860 7.8391 PRESSURE: 32000 95.4743 -68.7786 -83.7803 -68.7794 264.652 78.4348 -83.7803 78.4355 -41.1672 GPRESSURE: 32000 153.804 -80.3711 -79.5694 5.36347 249.538 171.356 -170.796 45.5786 12.394 PRESSAVG: 32000 -3.10117 6.92775 -23.8546 6.92774 33.9842 -6.89738 -23.8547 -6.89735 -36.4785 GPRESSAVG: 32000 -2.69872 6.83687 -23.9467 6.81749 33.3977 -6.98172 -23.8539 -6.90184 -36.4924 TIMING: 32000 CPU: 82.695, 0.00256147/step Wall: 82.695, 0.00256147/step, 7.09241 hours remaining, 201.890625 MB of memory in use. ENERGY: 32000 592.7006 1751.1615 1788.9107 90.4942 -213092.7231 18721.1677 0.0000 0.0000 34176.1464 -155972.1420 296.3933 -190148.2884 -155876.1019 297.9407 106.3196 138.5787 561681.8051 -1.8651 -1.9311 LDB: ============= START OF LOAD BALANCING ============== 86.7298 LDB: ============== END OF LOAD BALANCING =============== 86.7299 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86.7314 LDB: ============= START OF LOAD BALANCING ============== 86.9869 LDB: Largest compute 5788 load 0.019118 is 16.1% of average load 0.118828 LDB: Average compute 0.001332 is 1.1% of average load 0.118828 LDB: TIME 86.9904 LOAD: AVG 0.118828 MAX 0.164438 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 202.402 MB LDB: TIME 86.9907 LOAD: AVG 0.118828 MAX 0.164438 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.602 MB LDB: TIME 86.9908 LOAD: AVG 0.118828 MAX 0.164438 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 86.9925 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86.9966 PRESSURE: 33000 -42.317 26.9704 -222.858 26.9705 58.0897 -34.8701 -222.857 -34.8693 -121.794 GPRESSURE: 33000 -43.774 30.3572 -306.111 19.6672 96.6201 23.0618 -241.262 -41.8453 -55.6837 PRESSAVG: 33000 40.9588 -2.9788 8.1848 -2.97885 -16.3597 5.10932 8.18475 5.10934 -31.207 GPRESSAVG: 33000 40.6802 -2.94959 7.89754 -3.15475 -16.1617 4.99989 8.49755 5.09394 -30.9729 TIMING: 33000 CPU: 85.2704, 0.00257536/step Wall: 85.2704, 0.00257536/step, 7.13017 hours remaining, 203.488281 MB of memory in use. ENERGY: 33000 616.8418 1773.0180 1758.5122 102.9316 -212401.0748 18207.8174 0.0000 0.0000 34606.3358 -155335.6179 300.1241 -189941.9537 -155246.2774 298.7808 -35.3404 -0.9459 561530.4525 -2.2026 -2.1515 PRESSURE: 34000 -206.292 154.86 133.836 154.861 165.23 -43.0938 133.837 -43.0942 117.903 GPRESSURE: 34000 -162.149 93.0071 134.584 195.087 210.668 -92.3205 216.417 -31.2046 130.563 PRESSAVG: 34000 17.0108 52.0198 -6.89822 52.0198 -11.2674 6.78046 -6.89822 6.78043 -15.0206 GPRESSAVG: 34000 16.9233 51.8476 -6.49379 51.8375 -11.1578 7.11716 -7.00167 7.26871 -15.4446 TIMING: 34000 CPU: 87.8274, 0.00255701/step Wall: 87.8274, 0.00255701/step, 7.07865 hours remaining, 203.601562 MB of memory in use. ENERGY: 34000 600.3626 1726.7307 1797.0533 94.9708 -212132.0734 18284.1820 0.0000 0.0000 34517.0713 -155111.7027 299.3499 -189628.7740 -155022.4465 299.4435 25.6136 59.6941 562839.2790 -3.0924 -3.2264 PRESSURE: 35000 -148.131 -185.6 -20.7172 -185.6 -123.149 -41.8054 -20.7167 -41.8056 44.9277 GPRESSURE: 35000 -118.321 -163.989 -38.0756 -114.237 -75.1398 48.3468 -41.4544 -121.037 58.0295 PRESSAVG: 35000 -14.1034 6.49723 -13.6916 6.49722 0.476288 6.09797 -13.6916 6.098 15.4908 GPRESSAVG: 35000 -14.1133 6.33491 -13.6689 6.71085 0.207613 6.47393 -13.7168 5.85467 15.6122 TIMING: 35000 CPU: 90.3811, 0.00255375/step Wall: 90.3811, 0.00255375/step, 7.06892 hours remaining, 203.601562 MB of memory in use. ENERGY: 35000 632.8473 1754.7839 1756.6579 91.2651 -212107.6136 18004.5682 0.0000 0.0000 34534.6724 -155332.8189 299.5026 -189867.4913 -155238.6288 299.6332 -75.4507 -45.1438 562287.7848 0.6212 0.5688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE MD.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, 203.602 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36000 -180.617 -37.8347 20.015 -37.8337 -299.207 135.635 20.0156 135.636 115.407 GPRESSURE: 36000 -181.394 -41.0525 -12.0715 -8.34806 -251.075 69.6747 -9.24027 153.641 169.285 PRESSAVG: 36000 -42.5054 -21.618 -2.18533 -21.6179 4.92693 -5.96 -2.18533 -5.95996 20.2028 GPRESSAVG: 36000 -42.3336 -21.5294 -2.05466 -21.7215 4.83708 -6.57321 -2.96397 -5.46699 20.1587 TIMING: 36000 CPU: 92.9575, 0.00257643/step Wall: 92.9575, 0.00257643/step, 7.13099 hours remaining, 203.601562 MB of memory in use. ENERGY: 36000 616.3990 1783.1609 1754.3182 109.0417 -212202.3419 18141.7359 0.0000 0.0000 34452.1798 -155345.5064 298.7872 -189797.6862 -155259.9064 299.5636 -121.4723 -87.7281 562913.0644 -5.7919 -5.7793 LDB: ============= START OF LOAD BALANCING ============== 96.9933 LDB: ============== END OF LOAD BALANCING =============== 96.9935 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 96.995 LDB: ============= START OF LOAD BALANCING ============== 97.251 LDB: Largest compute 5788 load 0.019036 is 16.0% of average load 0.118859 LDB: Average compute 0.001336 is 1.1% of average load 0.118859 LDB: TIME 97.2547 LOAD: AVG 0.118859 MAX 0.164562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.941 MB LDB: TIME 97.255 LOAD: AVG 0.118859 MAX 0.164562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.164 MB LDB: TIME 97.2551 LOAD: AVG 0.118859 MAX 0.164562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.164 MB LDB: ============== END OF LOAD BALANCING =============== 97.2569 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 97.2612 PRESSURE: 37000 123.782 -23.5594 -38.5263 -23.5595 -134.014 -11.5906 -38.5266 -11.5903 84.0604 GPRESSURE: 37000 218.255 -69.6345 -123.821 -64.9622 -118.628 -11.4904 -22.8784 -4.05798 62.0064 PRESSAVG: 37000 21.3588 -11.0162 5.75901 -11.0162 -51.9644 19.4127 5.759 19.4127 32.6817 GPRESSAVG: 37000 21.0707 -11.0927 5.47132 -11.0377 -51.8621 19.6746 6.17048 19.3332 32.5347 TIMING: 37000 CPU: 95.5316, 0.00257404/step Wall: 95.5316, 0.00257404/step, 7.12364 hours remaining, 203.132812 MB of memory in use. ENERGY: 37000 582.1841 1785.5392 1772.9907 105.2527 -212178.8099 18087.8400 0.0000 0.0000 34410.5210 -155434.4821 298.4259 -189845.0031 -155338.5736 298.5657 24.6095 53.8781 560675.9647 0.6920 0.5811 PRESSURE: 38000 210.704 -44.1486 -58.2165 -44.1483 -119.234 -7.80512 -58.2172 -7.8043 99.7049 GPRESSURE: 38000 223.815 10.227 -41.5235 -13.6644 -108.841 26.8833 -68.1959 34.3549 157.063 PRESSAVG: 38000 4.67624 6.12673 14.8208 6.12669 9.79996 -17.5232 14.8208 -17.5232 -11.0985 GPRESSAVG: 38000 4.57636 6.08909 14.759 5.98626 9.88298 -17.4099 15.1998 -17.4865 -11.1761 TIMING: 38000 CPU: 98.0908, 0.00255926/step Wall: 98.0908, 0.00255926/step, 7.08204 hours remaining, 203.332031 MB of memory in use. ENERGY: 38000 603.0080 1750.6786 1780.7763 97.2754 -212362.8691 18285.2989 0.0000 0.0000 34656.2767 -155189.5551 300.5572 -189845.8318 -155097.2692 299.3168 63.7250 90.6789 561927.4491 1.1259 1.0944 PRESSURE: 39000 321.374 -61.7912 70.8705 -61.7907 235.393 -93.7586 70.8698 -93.7585 -141.924 GPRESSURE: 39000 326.694 -27.098 81.2054 -17.9614 205.848 -58.6355 129.999 -17.6687 -25.2671 PRESSAVG: 39000 33.9438 19.1711 10.9997 19.171 -20.6532 -4.60857 10.9998 -4.60853 11.8209 GPRESSAVG: 39000 34.0584 19.5246 11.5625 19.366 -20.8617 -4.74804 10.4188 -4.89171 11.9759 TIMING: 39000 CPU: 100.647, 0.00255664/step Wall: 100.647, 0.00255664/step, 7.07409 hours remaining, 203.332031 MB of memory in use. ENERGY: 39000 572.9953 1779.5806 1746.9024 108.0825 -211940.4749 18273.3375 0.0000 0.0000 34812.1516 -154647.4251 301.9090 -189459.5767 -154556.7560 300.4809 138.2812 169.0916 562547.6034 8.3705 8.3908 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40000) takes 0.076 seconds, 203.332 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40000 -166.942 3.71755 31.1413 3.71877 108.868 -36.9675 31.141 -36.9674 214.47 GPRESSURE: 40000 -114.88 -32.7649 -39.9528 -56.0563 114.529 -70.3455 73.7241 48.0995 256.431 PRESSAVG: 40000 10.3588 -8.49117 24.1128 -8.49116 -36.1129 -0.426184 24.1128 -0.426173 22.5972 GPRESSAVG: 40000 10.2952 -8.85856 23.3749 -8.09754 -35.7647 -0.0653649 24.5845 -0.661382 22.4671 TIMING: 40000 CPU: 103.288, 0.00264054/step Wall: 103.288, 0.00264054/step, 7.3055 hours remaining, 203.332031 MB of memory 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 610.6933 1746.0823 1779.6637 95.6731 -212586.0291 18347.8359 0.0000 0.0000 34491.8920 -155514.1887 299.1316 -190006.0807 -155416.7951 299.7197 52.1320 85.3602 561932.0228 -1.0523 -1.0008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 107.323 LDB: ============== END OF LOAD BALANCING =============== 107.323 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 107.325 LDB: ============= START OF LOAD BALANCING ============== 107.58 LDB: Largest compute 5788 load 0.018271 is 15.4% of average load 0.118885 LDB: Average compute 0.001331 is 1.1% of average load 0.118885 LDB: TIME 107.584 LOAD: AVG 0.118885 MAX 0.164397 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.449 MB LDB: TIME 107.584 LOAD: AVG 0.118885 MAX 0.164397 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.449 MB LDB: TIME 107.584 LOAD: AVG 0.118885 MAX 0.164397 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 107.586 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 107.59 PRESSURE: 41000 -189.702 -12.4346 -31.6319 -12.4353 -90.5793 -135.577 -31.6319 -135.578 13.323 GPRESSURE: 41000 -120.337 -100.97 -21.4883 -60.2703 -77.8733 -121.123 -48.5523 -133.923 32.0331 PRESSAVG: 41000 -9.06183 -4.97357 -8.63338 -4.97356 -2.52819 13.6104 -8.63338 13.6104 8.47619 GPRESSAVG: 41000 -9.16694 -5.05658 -8.04496 -5.15874 -2.31013 13.2642 -8.38101 13.832 8.68655 TIMING: 41000 CPU: 105.863, 0.00257496/step Wall: 105.863, 0.00257496/step, 7.12335 hours remaining, 203.101562 MB of memory in use. ENERGY: 41000 617.8922 1802.1651 1769.2988 109.4854 -212556.9219 18261.0954 0.0000 0.0000 34397.5048 -155599.4803 298.3130 -189996.9851 -155514.0000 299.4626 -88.9862 -55.3924 563277.2584 -1.0379 -0.9302 PRESSURE: 42000 451.048 -102.972 -122.993 -102.973 150.258 53.6934 -122.995 53.6922 62.7349 GPRESSURE: 42000 501.116 -152.662 -47.7824 -49.2859 148.406 3.00268 -214.327 106.263 119.109 PRESSAVG: 42000 3.25648 -23.8286 -13.3719 -23.8286 -2.60637 8.69643 -13.3719 8.69645 -11.1414 GPRESSAVG: 42000 3.24515 -23.4094 -13.2636 -23.4469 -2.887 8.69342 -14.2024 8.48969 -11.0608 TIMING: 42000 CPU: 108.422, 0.00255907/step Wall: 108.422, 0.00255907/step, 7.07866 hours remaining, 203.101562 MB of memory in use. ENERGY: 42000 605.3345 1754.7164 1757.1884 102.2759 -212488.4413 18564.0276 0.0000 0.0000 34296.8037 -155408.0948 297.4397 -189704.8984 -155320.5540 298.8698 221.3471 256.2105 559661.6692 -3.4971 -3.5675 PRESSURE: 43000 -45.2887 -222.414 -85.434 -222.415 204.124 22.6837 -85.434 22.6839 -6.39706 GPRESSURE: 43000 -0.855618 -237.386 -20.3425 -168.732 241.004 -3.28172 -56.5446 127.792 14.0204 PRESSAVG: 43000 48.633 -19.7778 -4.04251 -19.7778 -19.4149 16.955 -4.04253 16.9549 -17.9194 GPRESSAVG: 43000 48.5533 -20.1784 -3.95078 -19.5559 -19.2601 16.9831 -3.51603 17.204 -18.0398 TIMING: 43000 CPU: 110.977, 0.0025545/step Wall: 110.977, 0.0025545/step, 7.06533 hours remaining, 203.101562 MB of memory in use. ENERGY: 43000 600.7973 1741.3544 1769.6847 102.3153 -212128.4189 18022.5605 0.0000 0.0000 34681.7468 -155209.9599 300.7781 -189891.7067 -155116.3338 299.1464 50.8128 84.7228 560231.0744 3.7662 3.7512 PRESSURE: 44000 81.1442 97.8958 -35.9804 97.896 -13.0491 -84.3925 -35.9797 -84.3924 -183.382 GPRESSURE: 44000 123.129 56.535 47.3357 150.257 -15.4962 -18.3981 -72.1351 -129.013 -131.088 PRESSAVG: 44000 -17.5854 -33.058 -18.235 -33.058 23.1926 -2.52916 -18.2351 -2.52914 -2.66633 GPRESSAVG: 44000 -17.4116 -32.2867 -18.2507 -33.6352 23.1362 -2.08317 -18.2462 -2.86808 -2.81656 TIMING: 44000 CPU: 113.525, 0.00254853/step Wall: 113.525, 0.00254853/step, 7.0481 hours remaining, 203.101562 MB of memory in use. ENERGY: 44000 602.3550 1745.7878 1777.8794 107.8046 -212185.1814 18199.9057 0.0000 0.0000 34596.6583 -155154.7907 300.0402 -189751.4490 -155067.5687 299.8231 -38.4289 -7.8185 562035.1818 0.9803 0.9693 LDB: ============= START OF LOAD BALANCING ============== 117.557 LDB: ============== END OF LOAD BALANCING =============== 117.557 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 117.559 LDB: ============= START OF LOAD BALANCING ============== 117.815 LDB: Largest compute 5788 load 0.020015 is 16.8% of average load 0.118796 LDB: Average compute 0.001339 is 1.1% of average load 0.118796 LDB: TIME 117.819 LOAD: AVG 0.118796 MAX 0.163135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.148 MB LDB: TIME 117.819 LOAD: AVG 0.118796 MAX 0.163135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.348 MB LDB: TIME 117.819 LOAD: AVG 0.118796 MAX 0.163135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.348 MB LDB: ============== END OF LOAD BALANCING =============== 117.821 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 117.825 PRESSURE: 45000 154.648 74.7351 115.468 74.7351 40.9083 13.0596 115.468 13.061 -174.682 GPRESSURE: 45000 137.314 109.94 149.648 36.789 91.7927 62.2094 91.4826 31.3828 -108.229 PRESSAVG: 45000 35.8153 -2.88243 23.3119 -2.88241 -15.3861 -6.22972 23.3119 -6.22975 -14.901 GPRESSAVG: 45000 35.5929 -2.66055 22.9659 -3.00758 -15.5031 -6.50176 23.4145 -5.83439 -14.6569 TIMING: 45000 CPU: 116.094, 0.00256921/step Wall: 116.094, 0.00256921/step, 7.10458 hours remaining, 205.023438 MB of memory in use. ENERGY: 45000 573.2945 1785.0937 1745.6431 107.2870 -212346.5431 18416.4661 0.0000 0.0000 34392.4434 -155326.3152 298.2691 -189718.7587 -155233.4506 299.7133 6.9582 40.2926 561751.8571 1.8427 1.8110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE MD.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, 205.266 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46000 112.38 -109.939 -103.43 -109.94 -47.6774 -42.4591 -103.429 -42.4589 153.045 GPRESSURE: 46000 129.995 -135.399 -138.704 -63.3261 25.6796 -44.6924 -103.2 -87.3464 161.512 PRESSAVG: 46000 9.37895 -15.0985 -5.82769 -15.0985 -4.38292 23.481 -5.82771 23.4809 18.9321 GPRESSAVG: 46000 9.19081 -15.5002 -5.88088 -14.566 -4.16161 23.6388 -5.95147 23.4322 18.9741 TIMING: 46000 CPU: 118.668, 0.00257418/step Wall: 118.668, 0.00257418/step, 7.1176 hours remaining, 205.265625 MB of memory in use. ENERGY: 46000 603.0240 1779.9425 1751.4327 97.8632 -212729.8348 18668.7398 0.0000 0.0000 34271.4282 -155557.4043 297.2196 -189828.8325 -155471.6579 299.1717 72.5825 105.7290 562526.2667 7.9760 8.0011 PRESSURE: 47000 157.955 319.58 -57.702 319.579 -78.0895 227.537 -57.7023 227.537 -39.7551 GPRESSURE: 47000 154.264 335.156 -63.63 333.362 -38.2 172.664 -47.5983 259.868 19.4668 PRESSAVG: 47000 1.47608 -4.27041 -18.2078 -4.27041 14.5284 -17.3797 -18.2078 -17.3797 -8.28587 GPRESSAVG: 47000 1.70735 -4.49658 -18.2236 -4.24744 14.4183 -17.5565 -18.5323 -16.9875 -8.54392 TIMING: 47000 CPU: 121.229, 0.00256081/step Wall: 121.229, 0.00256081/step, 7.07993 hours remaining, 205.265625 MB of memory in use. ENERGY: 47000 583.2332 1766.0192 1767.3763 99.1499 -212473.2303 18294.0859 0.0000 0.0000 34607.2355 -155356.1302 300.1319 -189963.3656 -155264.6137 299.0307 13.3700 45.1768 560138.2119 2.5729 2.5272 PRESSURE: 48000 -58.7443 94.7213 -49.8742 94.7213 -108.923 81.2819 -49.8749 81.2822 81.1112 GPRESSURE: 48000 -71.2321 70.0465 1.51263 61.9296 -41.4549 55.6785 -66.4468 95.672 106.552 PRESSAVG: 48000 -20.9767 -36.9555 -3.39524 -36.9555 27.9138 6.73689 -3.39525 6.73687 -5.2475 GPRESSAVG: 48000 -20.9392 -36.8124 -3.17229 -37.2665 27.8486 6.47098 -3.24175 6.8542 -5.37084 TIMING: 48000 CPU: 123.788, 0.00255865/step Wall: 123.788, 0.00255865/step, 7.07325 hours remaining, 205.265625 MB of memory in use. ENERGY: 48000 598.1123 1746.4693 1767.3820 94.1763 -211932.8643 18074.0089 0.0000 0.0000 34378.5418 -155274.1736 298.1485 -189652.7154 -155184.9489 299.5595 -28.8519 -2.0451 561577.2112 0.5632 0.5129 LDB: ============= START OF LOAD BALANCING ============== 127.822 LDB: ============== END OF LOAD BALANCING =============== 127.822 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 127.824 LDB: ============= START OF LOAD BALANCING ============== 128.08 LDB: Largest compute 5788 load 0.022159 is 18.6% of average load 0.118831 LDB: Average compute 0.001342 is 1.1% of average load 0.118831 LDB: TIME 128.083 LOAD: AVG 0.118831 MAX 0.164249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.312 MB LDB: TIME 128.084 LOAD: AVG 0.118831 MAX 0.164249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.324 MB LDB: TIME 128.084 LOAD: AVG 0.118831 MAX 0.164249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.324 MB LDB: ============== END OF LOAD BALANCING =============== 128.086 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 128.09 Info: useSync: 0 useProxySync: 0 PRESSURE: 49000 118.86 -138.438 44.2092 -138.439 35.3169 -183.929 44.2098 -183.929 -129.697 GPRESSURE: 49000 135.401 -33.8127 83.3171 -101.355 84.6611 -123.719 -49.5607 -188.786 -98.6265 PRESSAVG: 49000 -23.8233 8.195 21.797 8.19501 39.6775 6.36424 21.7969 6.36418 -3.53952 GPRESSAVG: 49000 -23.8182 7.93684 21.6637 8.89983 39.646 6.88165 21.5736 5.87508 -3.51381 TIMING: 49000 CPU: 126.363, 0.00257484/step Wall: 126.363, 0.00257484/step, 7.11728 hours remaining, 206.250000 MB of memory in use. ENERGY: 49000 584.9078 1735.6924 1764.6901 110.6390 -212174.5104 18106.9072 0.0000 0.0000 34435.9244 -155435.7496 298.6462 -189871.6740 -155344.5486 299.0197 8.1601 40.4784 560283.7529 4.1049 4.1047 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES The last position output (seq=50000) takes 0.011 seconds, 206.598 MB of memory in use PRESSURE: 50000 -184.365 -63.3186 139.54 -63.3187 -97.5259 102.886 139.54 102.888 -273.984 GPRESSURE: 50000 -177.85 12.5702 85.5247 -110.183 -55.9293 92.4343 108.499 121.908 -224.101 PRESSAVG: 50000 11.7091 -0.65455 -11.7572 -0.654497 5.92357 -5.90519 -11.7573 -5.90516 -13.9666 GPRESSAVG: 50000 11.9106 -0.277147 -11.5301 -1.20242 5.80722 -5.75288 -11.7861 -5.95921 -14.4491 TIMING: 50000 CPU: 128.932, 0.00256957/step Wall: 128.932, 0.00256957/step, 7.102 hours remaining, 206.726562 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: 50000 612.4482 1676.7964 1764.6746 100.6056 -212172.7560 18101.7851 0.0000 0.0000 34360.0245 -155556.4217 297.9880 -189916.4462 -155461.3365 298.6847 -185.2917 -152.6267 562414.8725 1.2220 1.0896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51000 10.1455 5.61066 79.9475 5.61033 80.3019 72.1405 79.9472 72.1396 256.845 GPRESSURE: 51000 91.6899 59.4149 64.8409 64.5474 90.9285 35.6604 60.3982 103.059 274.834 PRESSAVG: 51000 -31.1105 -3.89839 28.9645 -3.89842 20.3585 20.8473 28.9645 20.8473 15.478 GPRESSAVG: 51000 -31.3056 -4.23322 28.7379 -3.45659 20.3054 21.0711 29.4455 20.1319 15.5597 TIMING: 51000 CPU: 131.508, 0.00257551/step Wall: 131.508, 0.00257551/step, 7.11772 hours remaining, 206.726562 MB of memory in use. ENERGY: 51000 605.7794 1756.5902 1754.1110 97.6499 -212507.8108 18378.8944 0.0000 0.0000 34363.5510 -155551.2349 298.0185 -189914.7859 -155467.1368 298.0667 115.7642 152.4842 562578.1537 1.5753 1.5198 PRESSURE: 52000 33.6932 89.8129 -129.35 89.813 -235.25 -42.198 -129.351 -42.1987 -96.5905 GPRESSURE: 52000 48.7721 114.582 -120.226 22.7414 -226.444 -52.0919 -87.1932 -2.26559 -37.6442 PRESSAVG: 52000 4.73278 24.0302 57.4982 24.0302 -20.0962 7.36293 57.4982 7.36286 20.8713 GPRESSAVG: 52000 4.47831 23.8328 57.8378 23.4068 -20.0577 6.62581 57.5117 8.57449 20.7541 TIMING: 52000 CPU: 134.066, 0.00255779/step Wall: 134.066, 0.00255779/step, 7.06803 hours remaining, 206.726562 MB of memory in use. ENERGY: 52000 559.9338 1792.9259 1756.9733 112.4624 -212612.6738 18095.7015 0.0000 0.0000 34493.4640 -155801.2128 299.1452 -190294.6768 -155704.2898 298.3021 -99.3824 -71.7721 563266.9354 1.8360 1.7249 LDB: ============= START OF LOAD BALANCING ============== 138.102 LDB: ============== END OF LOAD BALANCING =============== 138.102 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 138.103 LDB: ============= START OF LOAD BALANCING ============== 138.36 LDB: Largest compute 5788 load 0.019975 is 16.8% of average load 0.118985 LDB: Average compute 0.001337 is 1.1% of average load 0.118985 LDB: TIME 138.364 LOAD: AVG 0.118985 MAX 0.165509 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.801 MB LDB: TIME 138.364 LOAD: AVG 0.118985 MAX 0.165509 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.801 MB LDB: TIME 138.364 LOAD: AVG 0.118985 MAX 0.165509 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.801 MB LDB: ============== END OF LOAD BALANCING =============== 138.366 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 138.37 PRESSURE: 53000 92.6657 56.4075 -4.91246 56.4079 -100.194 -16.5659 -4.91148 -16.5649 -188.474 GPRESSURE: 53000 91.3095 96.7011 29.2721 66.2749 -33.1217 -20.2105 8.99601 23.5796 -156.144 PRESSAVG: 53000 6.0646 -19.5858 -20.1153 -19.5858 2.98165 3.30525 -20.1153 3.30526 -1.15001 GPRESSAVG: 53000 6.072 -19.4717 -20.3383 -18.9992 2.98446 3.75927 -20.2172 2.96901 -1.18189 TIMING: 53000 CPU: 136.641, 0.00257524/step Wall: 136.641, 0.00257524/step, 7.11553 hours remaining, 204.316406 MB of memory in use. ENERGY: 53000 591.7965 1737.6875 1758.6961 96.6216 -212093.5768 18133.0008 0.0000 0.0000 34341.9522 -155433.8222 297.8312 -189775.7744 -155344.6967 298.2044 -65.3343 -32.6522 561898.8284 2.6321 2.6249 PRESSURE: 54000 12.5423 167.642 33.9819 167.642 5.78265 -4.21833 33.982 -4.2181 -262.92 GPRESSURE: 54000 20.4682 167.941 -55.8533 189.577 95.7394 5.65835 64.5445 9.55021 -254.183 PRESSAVG: 54000 40.4502 1.21189 -4.8998 1.21187 -33.3278 -6.07163 -4.89981 -6.07161 -2.24177 GPRESSAVG: 54000 40.3001 1.56679 -5.21018 0.929739 -33.234 -5.74172 -4.43171 -5.73138 -2.12646 TIMING: 54000 CPU: 139.202, 0.00256095/step Wall: 139.202, 0.00256095/step, 7.07534 hours remaining, 204.316406 MB of memory in use. ENERGY: 54000 615.8628 1807.1949 1740.7804 93.2480 -212186.4144 18179.4202 0.0000 0.0000 34712.3055 -155037.6026 301.0431 -189749.9081 -154946.4725 299.4903 -81.5318 -45.9918 561899.9242 1.6269 1.6465 WRITING COORDINATES TO DCD FILE MD.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: 55000 120.094 145.627 -48.6838 145.626 -45.5863 193.216 -48.6827 193.217 -63.1919 GPRESSURE: 55000 134.639 75.9722 -19.2076 223.294 10.9642 149.53 -112.011 172.677 -41.8722 PRESSAVG: 55000 44.5141 11.8057 20.8727 11.8056 -44.4673 -3.84533 20.8727 -3.84532 14.363 GPRESSAVG: 55000 44.4508 11.8394 21.2704 12.0678 -44.5908 -4.20087 20.489 -3.84889 14.3481 TIMING: 55000 CPU: 141.845, 0.00264358/step Wall: 141.845, 0.00264358/step, 7.3029 hours remaining, 204.316406 MB of memory in use. ENERGY: 55000 606.7831 1786.0811 1763.3210 109.0927 -212245.4272 18128.1472 0.0000 0.0000 34782.2112 -155069.7910 301.6494 -189852.0021 -154982.8476 299.6720 3.7720 34.5771 561056.4187 4.8033 4.7361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 PRESSURE: 56000 69.5705 -75.6522 86.8581 -75.6528 -51.9281 -18.3548 86.8586 -18.3542 -86.9299 GPRESSURE: 56000 108.159 -29.3119 35.3349 -57.4273 8.85505 -46.4903 86.0263 29.0792 -92.7335 PRESSAVG: 56000 -13.8226 37.3815 -21.9766 37.3815 -4.47891 -1.65603 -21.9766 -1.65601 -0.139139 GPRESSAVG: 56000 -13.7447 37.0818 -22.205 37.3312 -4.46482 -1.39274 -22.0794 -1.56713 -0.150786 TIMING: 56000 CPU: 144.402, 0.00255666/step Wall: 144.402, 0.00255666/step, 7.06207 hours remaining, 204.316406 MB of memory in use. ENERGY: 56000 615.3358 1786.9242 1777.8334 102.5973 -212507.6122 18389.4016 0.0000 0.0000 34608.2341 -155227.2858 300.1406 -189835.5199 -155130.9103 299.6507 -23.0958 8.0934 562216.5762 -6.1469 -6.1201 LDB: ============= START OF LOAD BALANCING ============== 148.433 LDB: ============== END OF LOAD BALANCING =============== 148.433 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 148.435 LDB: ============= START OF LOAD BALANCING ============== 148.691 LDB: Largest compute 5788 load 0.019261 is 16.2% of average load 0.118824 LDB: Average compute 0.001333 is 1.1% of average load 0.118824 LDB: TIME 148.695 LOAD: AVG 0.118824 MAX 0.165686 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.348 MB LDB: TIME 148.695 LOAD: AVG 0.118824 MAX 0.165686 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.422 MB LDB: TIME 148.695 LOAD: AVG 0.118824 MAX 0.165686 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 148.697 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 148.701 PRESSURE: 57000 -177.863 -58.0033 -111.771 -58.0034 57.4597 -135.237 -111.771 -135.237 -223.089 GPRESSURE: 57000 -138.526 -53.0121 -54.3192 -49.1304 80.1449 -162.553 -130.836 -153.882 -184.583 PRESSAVG: 57000 -12.8996 -14.3216 3.72796 -14.3216 37.9473 12.0457 3.72796 12.0457 -18.438 GPRESSAVG: 57000 -12.9132 -13.9674 4.08795 -14.2971 37.707 12.1668 3.84568 11.6194 -18.3594 TIMING: 57000 CPU: 146.974, 0.00257146/step Wall: 146.974, 0.00257146/step, 7.10223 hours remaining, 205.183594 MB of memory in use. ENERGY: 57000 576.4088 1746.0247 1762.2536 102.1954 -212110.5087 18083.5654 0.0000 0.0000 34349.0626 -155490.9983 297.8929 -189840.0608 -155397.8624 298.8994 -114.4973 -80.9881 561549.7148 2.2032 2.1448 PRESSURE: 58000 -160.834 -48.0607 -59.8348 -48.0612 52.1755 63.7541 -59.8349 63.755 216.719 GPRESSURE: 58000 -162.116 26.3374 3.2056 -60.1534 107.212 37.3679 -51.8948 91.9197 258.193 PRESSAVG: 58000 -6.23804 -19.6137 -19.5108 -19.6137 21.2767 -14.3321 -19.5108 -14.332 -7.50925 GPRESSAVG: 58000 -6.08983 -19.89 -19.9807 -19.9113 21.1657 -14.1475 -19.3511 -14.2156 -7.34277 TIMING: 58000 CPU: 149.533, 0.00255994/step Wall: 149.533, 0.00255994/step, 7.06971 hours remaining, 205.425781 MB of memory in use. ENERGY: 58000 591.7606 1738.4751 1778.7353 99.6942 -212172.6640 18256.9197 0.0000 0.0000 34539.0265 -155168.0527 299.5403 -189707.0792 -155077.2482 298.8363 36.0203 67.7629 561849.7865 2.5098 2.5777 PRESSURE: 59000 -127.952 40.529 -131.6 40.5297 65.9876 44.5709 -131.599 44.571 45.5265 GPRESSURE: 59000 -92.8308 36.4347 -120.26 40.4107 73.9683 -33.082 -108.137 139.338 107.939 PRESSAVG: 59000 -31.3366 -2.78784 -1.40457 -2.78783 15.3266 38.6031 -1.40456 38.6031 10.8276 GPRESSAVG: 59000 -31.6864 -2.58228 -1.81271 -2.63769 15.6095 38.5531 -1.43452 38.7332 10.754 TIMING: 59000 CPU: 152.097, 0.00256364/step Wall: 152.097, 0.00256364/step, 7.0792 hours remaining, 205.425781 MB of memory in use. ENERGY: 59000 585.4974 1732.4140 1770.3511 97.8103 -212438.7135 18436.0608 0.0000 0.0000 34499.7648 -155316.8151 299.1999 -189816.5799 -155217.3160 299.3541 -5.4792 29.6921 565050.6746 -1.7275 -1.7743 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES PRESSURE: 60000 -218.039 -7.79948 -50.244 -7.79884 -92.5384 86.6024 -50.2436 86.6017 103.578 GPRESSURE: 60000 -104.428 -45.2866 4.67997 -32.2429 -46.9713 76.0673 -68.5632 72.4202 52.6787 PRESSAVG: 60000 -8.65711 -9.21049 -10.9284 -9.21055 25.0849 -2.96223 -10.9284 -2.96223 -9.79313 GPRESSAVG: 60000 -8.55493 -9.47176 -10.0348 -9.09987 25.1393 -2.64158 -11.4345 -2.81636 -10.2294 TIMING: 60000 CPU: 154.67, 0.00257262/step Wall: 154.67, 0.00257262/step, 7.1033 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: 60000 576.3251 1804.8352 1737.5020 103.2387 -212204.9824 18272.6595 0.0000 0.0000 34469.1159 -155241.3058 298.9340 -189710.4218 -155148.1450 299.0062 -68.9998 -32.9068 563165.6401 2.2116 2.1183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 158.711 LDB: ============== END OF LOAD BALANCING =============== 158.711 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 158.713 LDB: ============= START OF LOAD BALANCING ============== 158.97 LDB: Largest compute 5788 load 0.021129 is 17.8% of average load 0.118797 LDB: Average compute 0.001338 is 1.1% of average load 0.118797 LDB: TIME 158.973 LOAD: AVG 0.118797 MAX 0.164076 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.695 MB LDB: TIME 158.973 LOAD: AVG 0.118797 MAX 0.164076 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.699 MB LDB: TIME 158.974 LOAD: AVG 0.118797 MAX 0.164076 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.699 MB LDB: ============== END OF LOAD BALANCING =============== 158.975 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 158.98 PRESSURE: 61000 79.6514 -34.4557 -174.631 -34.4555 -36.1554 36.8668 -174.63 36.866 162.178 GPRESSURE: 61000 140.191 -19.7044 -121.329 37.234 31.3267 -59.2509 -302.797 193.942 131.315 PRESSAVG: 61000 19.4832 31.3293 -18.8982 31.3293 -18.9002 13.1066 -18.8982 13.1067 -7.72947 GPRESSAVG: 61000 19.4058 31.6383 -19.3779 30.9031 -19.0048 13.0109 -18.6035 12.9578 -7.37111 TIMING: 61000 CPU: 157.251, 0.00258083/step Wall: 157.251, 0.00258083/step, 7.12524 hours remaining, 204.824219 MB of memory in use. ENERGY: 61000 599.2463 1767.4399 1779.0056 96.8201 -211850.4544 18271.9053 0.0000 0.0000 34491.5796 -154844.4573 299.1289 -189336.0370 -154754.0372 299.4841 68.5581 100.9442 561643.8502 -2.3822 -2.3234 PRESSURE: 62000 -70.9573 -14.7751 -111.064 -14.7747 49.8023 19.0217 -111.065 19.0205 -106.673 GPRESSURE: 62000 -51.7184 -23.034 -98.6265 92.869 96.7708 -66.0527 -136.262 82.6542 -70.827 PRESSAVG: 62000 10.3053 1.05731 -13.2506 1.0573 -0.368063 7.04497 -13.2506 7.04493 3.52011 GPRESSAVG: 62000 10.5765 0.934687 -13.036 1.53403 -0.476714 6.8362 -13.5147 7.20414 3.48858 TIMING: 62000 CPU: 159.806, 0.00255553/step Wall: 159.806, 0.00255553/step, 7.05469 hours remaining, 204.828125 MB of memory in use. ENERGY: 62000 592.8358 1761.1628 1747.4631 97.9564 -212128.8934 18080.6292 0.0000 0.0000 34958.1818 -154890.6644 303.1755 -189848.8461 -154795.6324 300.3094 -42.6093 -8.5915 561429.1466 4.4858 4.5295 PRESSURE: 63000 -140.438 38.7491 -20.0457 38.7497 31.7193 -43.2495 -20.045 -43.25 -327.511 GPRESSURE: 63000 -106.828 -29.3013 14.4075 114.94 53.3532 -91.6854 -66.3751 -57.5795 -283.944 PRESSAVG: 63000 7.45637 8.57343 3.2987 8.57339 19.008 1.01909 3.29871 1.01913 -41.684 GPRESSAVG: 63000 7.38135 8.72495 3.33279 8.50509 19.4375 1.27326 3.31936 0.742821 -41.9128 TIMING: 63000 CPU: 162.361, 0.00255465/step Wall: 162.361, 0.00255465/step, 7.05156 hours remaining, 204.828125 MB of memory in use. ENERGY: 63000 616.4325 1791.8510 1797.5553 92.3906 -212362.9963 18251.4901 0.0000 0.0000 34470.2916 -155342.9853 298.9442 -189813.2769 -155252.9045 299.5168 -145.4099 -112.4731 563451.7185 -5.0732 -5.0313 PRESSURE: 64000 127.027 -28.7324 160.072 -28.7315 53.9631 -13.1184 160.071 -13.1196 31.7434 GPRESSURE: 64000 179.029 -9.41933 125.337 -27.8316 83.2455 35.0712 161.041 -46.2205 41.3862 PRESSAVG: 64000 3.79613 0.938067 26.5416 0.938088 -8.95413 -2.16826 26.5415 -2.16827 8.56459 GPRESSAVG: 64000 3.59699 0.771892 25.806 0.811624 -9.14811 -2.3805 26.4484 -1.53211 8.77672 TIMING: 64000 CPU: 164.918, 0.00255727/step Wall: 164.918, 0.00255727/step, 7.05806 hours remaining, 204.828125 MB of memory in use. ENERGY: 64000 602.7268 1794.2160 1773.8829 101.1506 -212221.9547 18419.1536 0.0000 0.0000 34671.0649 -154859.7599 300.6855 -189530.8248 -154776.0763 300.5038 70.9111 101.2202 563023.6275 1.1355 1.0752 LDB: ============= START OF LOAD BALANCING ============== 168.954 LDB: ============== END OF LOAD BALANCING =============== 168.954 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 168.956 LDB: ============= START OF LOAD BALANCING ============== 169.212 LDB: Largest compute 5788 load 0.020461 is 17.2% of average load 0.118900 LDB: Average compute 0.001334 is 1.1% of average load 0.118900 LDB: TIME 169.216 LOAD: AVG 0.1189 MAX 0.16579 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.34 MB LDB: TIME 169.216 LOAD: AVG 0.1189 MAX 0.16579 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.418 MB LDB: TIME 169.216 LOAD: AVG 0.1189 MAX 0.16579 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 169.218 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 169.222 PRESSURE: 65000 207.879 -4.92347 -7.89485 -4.92358 207.553 23.7356 -7.89517 23.735 128.964 GPRESSURE: 65000 251.485 41.3089 43.1301 -41.0546 229.668 89.9074 -88.2396 44.7596 172.102 PRESSAVG: 65000 -49.4162 29.1333 8.89853 29.1333 27.7064 -0.802315 8.89854 -0.802332 39.6722 GPRESSAVG: 65000 -49.2852 29.1788 9.00154 29.4041 27.7969 -0.597573 9.4156 -1.37 39.5514 TIMING: 65000 CPU: 167.494, 0.00257616/step Wall: 167.494, 0.00257616/step, 7.10948 hours remaining, 205.898438 MB of memory in use. ENERGY: 65000 568.2982 1813.8193 1766.5762 91.9142 -212205.9016 18456.6768 0.0000 0.0000 34579.5160 -154929.1009 299.8915 -189508.6168 -154834.1553 300.4546 181.4653 217.7514 561970.6225 5.9875 6.0210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE MD.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 -144.851 124.134 51.5517 124.135 -142.341 95.2119 51.552 95.2109 155.904 GPRESSURE: 66000 -73.7658 109.312 -5.61329 163.585 -144.768 163.652 33.2593 25.528 182.789 PRESSAVG: 66000 -6.02702 16.8496 15.1459 16.8496 21.2099 -37.1319 15.1459 -37.1319 -14.9568 GPRESSAVG: 66000 -5.91099 16.7617 15.0161 16.8668 21.0976 -37.2235 15.1389 -37.1016 -14.8606 TIMING: 66000 CPU: 170.074, 0.0025794/step Wall: 170.074, 0.0025794/step, 7.1177 hours remaining, 205.914062 MB of memory in use. ENERGY: 66000 568.9471 1792.8412 1756.6340 91.3647 -211924.9039 18126.2374 0.0000 0.0000 34423.5273 -155165.3522 298.5387 -189588.8795 -155077.7013 300.4358 -43.7628 -11.9148 562938.1952 0.0754 0.1087 PRESSURE: 67000 -5.3832 -22.949 95.316 -22.9498 175.202 117.615 95.3164 117.614 -16.8195 GPRESSURE: 67000 52.2743 33.7757 40.8358 -34.8681 202.678 106.375 165.118 95.2265 -0.0737297 PRESSAVG: 67000 0.932167 8.99633 12.8011 8.99635 5.86214 -1.51038 12.801 -1.51036 -12.2023 GPRESSAVG: 67000 0.561812 8.71423 13.2207 9.13375 6.29629 -1.23434 12.3554 -1.30316 -12.4105 TIMING: 67000 CPU: 172.637, 0.00256367/step Wall: 172.637, 0.00256367/step, 7.07359 hours remaining, 205.914062 MB of memory in use. ENERGY: 67000 612.9687 1703.6565 1767.8053 95.5244 -212150.8193 18221.7290 0.0000 0.0000 34623.8940 -155125.2413 300.2764 -189749.1353 -155030.0043 299.5567 50.9999 84.9594 560908.6569 -1.8027 -1.8508 PRESSURE: 68000 -160.863 76.1511 -213.773 76.1506 -227.8 116.531 -213.773 116.531 -92.7927 GPRESSURE: 68000 -195.887 39.8384 -192.747 82.9151 -172.892 53.7845 -199.81 146.151 -13.1123 PRESSAVG: 68000 1.08437 -13.1609 -14.7302 -13.1609 48.6982 13.9138 -14.7302 13.9139 -33.4279 GPRESSAVG: 68000 1.46436 -12.7425 -14.796 -13.3383 48.035 13.6279 -14.402 14.0949 -33.0553 TIMING: 68000 CPU: 175.195, 0.00255742/step Wall: 175.195, 0.00255742/step, 7.05565 hours remaining, 205.914062 MB of memory in use. ENERGY: 68000 607.2354 1797.3372 1769.1540 110.4207 -212253.3918 18191.2110 0.0000 0.0000 34596.7941 -155181.2394 300.0413 -189778.0335 -155089.2647 299.5738 -160.4852 -127.2973 562029.9404 5.4516 5.4813 LDB: ============= START OF LOAD BALANCING ============== 179.229 LDB: ============== END OF LOAD BALANCING =============== 179.229 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 179.23 LDB: ============= START OF LOAD BALANCING ============== 179.488 LDB: Largest compute 5788 load 0.021981 is 18.5% of average load 0.118920 LDB: Average compute 0.001344 is 1.1% of average load 0.118920 LDB: TIME 179.491 LOAD: AVG 0.11892 MAX 0.164087 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.129 MB LDB: TIME 179.492 LOAD: AVG 0.11892 MAX 0.164087 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.129 MB LDB: TIME 179.492 LOAD: AVG 0.11892 MAX 0.164087 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 179.494 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 179.498 PRESSURE: 69000 -164.046 -13.3893 -16.2485 -13.3908 11.5852 38.3457 -16.2473 38.3454 61.3208 GPRESSURE: 69000 -145.841 39.47 -127.714 -46.4128 50.1588 -14.7911 45.773 83.5837 105.166 PRESSAVG: 69000 -30.4718 14.4239 -0.999317 14.4238 34.9298 -14.2556 -0.999283 -14.2556 -2.21361 GPRESSAVG: 69000 -30.3952 14.8084 -0.980486 13.927 35.1562 -13.4882 -1.3234 -14.1328 -2.35297 TIMING: 69000 CPU: 177.768, 0.00257381/step Wall: 177.768, 0.00257381/step, 7.10014 hours remaining, 206.214844 MB of memory in use. ENERGY: 69000 615.7202 1817.0033 1751.2555 99.9804 -212422.4250 18377.3993 0.0000 0.0000 34563.3967 -155197.6697 299.7517 -189761.0664 -155105.5019 299.9302 -30.3801 3.1613 561442.9029 0.7481 0.8027 PRESSURE: 70000 291.908 91.0475 -184.112 91.0475 183.891 -20.6935 -184.111 -20.6937 18.3314 GPRESSURE: 70000 326.313 45.1156 -142.484 67.6775 211.532 -30.1667 -172.31 -45.5462 64.4503 PRESSAVG: 70000 -1.25813 -25.4802 17.3328 -25.4802 10.98 -2.87607 17.3328 -2.87606 -24.8744 GPRESSAVG: 70000 -1.14756 -25.8358 16.712 -25.0347 11.0644 -3.34484 18.3593 -3.20805 -25.0693 TIMING: 70000 CPU: 180.327, 0.00255837/step Wall: 180.327, 0.00255837/step, 7.05685 hours remaining, 206.214844 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: 70000 589.5275 1775.9234 1748.9822 103.7977 -212464.8240 18459.2824 0.0000 0.0000 34612.9624 -155174.3484 300.1816 -189787.3108 -155080.6088 299.5671 164.7101 200.7651 560561.2049 -5.0509 -5.0508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE MD.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 -74.5832 79.533 -38.1671 79.5332 165.183 -159.291 -38.1668 -159.291 7.20386 GPRESSURE: 71000 -26.2255 55.6745 23.0314 30.5061 174.194 -102.828 -92.2903 -188.705 53.5069 PRESSAVG: 71000 17.9088 -4.55228 -14.7761 -4.55227 -9.59584 -31.1831 -14.7761 -31.1831 2.06544 GPRESSAVG: 71000 17.7806 -4.39907 -14.3577 -4.78599 -9.69954 -31.3147 -15.3521 -31.2218 2.38384 TIMING: 71000 CPU: 183.018, 0.00269082/step Wall: 183.018, 0.00269082/step, 7.42143 hours remaining, 206.457031 MB of memory in use. ENERGY: 71000 627.7579 1752.5595 1737.1252 100.5038 -212442.3614 18213.3519 0.0000 0.0000 34657.1696 -155353.8935 300.5649 -190011.0631 -155266.3589 299.2121 32.6013 67.1583 560671.7795 3.4595 3.4883 PRESSURE: 72000 141.092 62.0111 15.0957 62.0114 -129.933 84.7058 15.0949 84.705 -36.3387 GPRESSURE: 72000 195.323 83.4919 45.1575 -2.77076 -64.7683 28.0249 51.5853 174.777 -58.5743 PRESSAVG: 72000 -9.91746 -5.74323 -32.958 -5.7432 3.66509 7.71723 -32.958 7.71719 12.1652 GPRESSAVG: 72000 -9.61416 -5.68288 -32.9781 -5.5281 3.27305 7.32372 -33.1443 7.75143 12.1771 TIMING: 72000 CPU: 185.57, 0.00255229/step Wall: 185.57, 0.00255229/step, 7.03864 hours remaining, 206.457031 MB of memory in use. ENERGY: 72000 577.4440 1786.3519 1746.3297 88.0516 -212212.0412 18216.4766 0.0000 0.0000 34456.3139 -155341.0734 298.8230 -189797.3873 -155244.8187 299.0528 -8.3935 23.9935 560252.3233 1.9709 1.9453 LDB: ============= START OF LOAD BALANCING ============== 189.603 LDB: ============== END OF LOAD BALANCING =============== 189.603 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 189.605 LDB: ============= START OF LOAD BALANCING ============== 189.86 LDB: Largest compute 5788 load 0.018695 is 15.7% of average load 0.118956 LDB: Average compute 0.001329 is 1.1% of average load 0.118956 LDB: TIME 189.863 LOAD: AVG 0.118956 MAX 0.165688 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.617 MB LDB: TIME 189.864 LOAD: AVG 0.118956 MAX 0.165688 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.688 MB LDB: TIME 189.864 LOAD: AVG 0.118956 MAX 0.165688 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.688 MB LDB: ============== END OF LOAD BALANCING =============== 189.865 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 189.87 PRESSURE: 73000 88.6213 1.82256 98.9652 1.82294 112.008 -25.7962 98.9655 -25.7954 69.4533 GPRESSURE: 73000 91.3506 -0.639916 146.089 49.8284 124.086 43.2035 105.009 -35.0121 153.243 PRESSAVG: 73000 -22.1336 22.5545 -25.1546 22.5545 8.12896 14.1535 -25.1547 14.1535 6.66304 GPRESSAVG: 73000 -22.4117 22.2418 -25.388 22.8659 8.73954 14.3495 -24.4999 13.9866 6.50388 TIMING: 73000 CPU: 188.137, 0.00256751/step Wall: 188.137, 0.00256751/step, 7.0799 hours remaining, 206.585938 MB of memory in use. ENERGY: 73000 589.2610 1775.2469 1740.8408 98.9283 -212610.4855 18421.9897 0.0000 0.0000 34320.3571 -155663.8617 297.6439 -189984.2188 -155572.2697 299.0857 90.0274 122.8931 561462.1178 -2.4472 -2.3894 PRESSURE: 74000 -177.335 -144.088 70.246 -144.089 91.5543 76.44 70.2461 76.4394 -266.304 GPRESSURE: 74000 -125.054 -136.486 40.467 -54.4683 54.5783 11.0188 119.421 133.063 -185.551 PRESSAVG: 74000 -16.9931 -23 -9.52516 -23 -23.7648 -22.7957 -9.52512 -22.7957 44.7386 GPRESSAVG: 74000 -17.1044 -22.6845 -9.45045 -22.8356 -24.0576 -22.3185 -9.60852 -22.7206 45.1973 TIMING: 74000 CPU: 190.697, 0.00255978/step Wall: 190.697, 0.00255978/step, 7.05788 hours remaining, 206.585938 MB of memory in use. ENERGY: 74000 585.2121 1744.1479 1762.6642 93.2317 -212705.6376 18239.9574 0.0000 0.0000 34441.3613 -155839.0630 298.6933 -190280.4242 -155745.1740 298.1336 -117.3617 -85.3423 561470.5188 1.3269 1.3451 PRESSURE: 75000 71.0135 -122.049 -35.0283 -122.048 119.482 91.6644 -35.0274 91.6662 198.041 GPRESSURE: 75000 60.3282 -134.062 -97.68 -97.0165 148.132 43.272 11.7539 140.189 271.97 PRESSAVG: 75000 -3.95967 3.49864 16.2378 3.49867 21.9828 36.3731 16.2379 36.3731 -3.48366 GPRESSAVG: 75000 -4.17708 3.34042 16.4259 3.01712 21.9351 36.1596 16.1139 36.1856 -3.32222 TIMING: 75000 CPU: 193.258, 0.00256073/step Wall: 193.258, 0.00256073/step, 7.0598 hours remaining, 206.585938 MB of memory in use. ENERGY: 75000 580.5453 1800.2996 1745.0669 96.3050 -212969.7547 18481.2639 0.0000 0.0000 34359.0278 -155907.2462 297.9793 -190266.2740 -155819.4392 297.6061 129.5121 160.1433 560458.4549 4.8465 4.8119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE MD.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 -50.197 -15.155 -119.128 -15.1549 40.3987 173.919 -119.126 173.918 -84.9387 GPRESSURE: 76000 0.215513 -9.6124 -105.764 -43.2376 21.8764 172.504 -83.871 101.175 -22.3417 PRESSAVG: 76000 -5.17256 17.1723 -42.642 17.1723 -4.51619 -30.1548 -42.6419 -30.1548 11.4132 GPRESSAVG: 76000 -4.76996 17.3231 -43.0897 17.7818 -4.72529 -29.9168 -42.5305 -30.1706 11.2942 TIMING: 76000 CPU: 196.135, 0.00287702/step Wall: 196.135, 0.00287702/step, 7.93098 hours remaining, 206.585938 MB of memory in use. ENERGY: 76000 620.0011 1798.0071 1743.6155 89.2331 -212535.2468 18185.2684 0.0000 0.0000 34205.0821 -155894.0394 296.6442 -190099.1215 -155800.1792 297.3646 -31.5790 -0.0832 560990.9141 0.5748 0.5996 LDB: ============= START OF LOAD BALANCING ============== 200.168 LDB: ============== END OF LOAD BALANCING =============== 200.168 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 200.169 LDB: ============= START OF LOAD BALANCING ============== 200.427 LDB: Largest compute 5788 load 0.020709 is 17.4% of average load 0.118950 LDB: Average compute 0.001334 is 1.1% of average load 0.118950 LDB: TIME 200.43 LOAD: AVG 0.11895 MAX 0.164568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.473 MB LDB: TIME 200.431 LOAD: AVG 0.11895 MAX 0.164568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.719 MB LDB: TIME 200.431 LOAD: AVG 0.11895 MAX 0.164568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.719 MB LDB: ============== END OF LOAD BALANCING =============== 200.433 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 200.437 PRESSURE: 77000 111.468 5.91835 142.498 5.91844 -69.3819 1.10324 142.499 1.1049 -141.215 GPRESSURE: 77000 142.481 8.05946 191.945 -32.7934 -74.6954 -67.7033 108.395 48.3838 -74.7988 PRESSAVG: 77000 -20.1662 9.39605 4.00941 9.39603 1.01914 -6.12059 4.00941 -6.12054 0.110981 GPRESSAVG: 77000 -19.8071 8.99913 3.89732 9.45221 1.17459 -6.23398 4.31606 -5.99442 -0.273734 TIMING: 77000 CPU: 198.704, 0.00256869/step Wall: 198.704, 0.00256869/step, 7.08031 hours remaining, 207.367188 MB of memory in use. ENERGY: 77000 612.0759 1761.2896 1736.6337 107.0971 -212951.8365 18361.9509 0.0000 0.0000 34416.0568 -155956.7324 298.4739 -190372.7892 -155865.4431 297.5236 -33.0431 -2.3378 561040.5257 -6.3454 -6.3021 PRESSURE: 78000 -90.3902 -112.959 -41.9262 -112.958 -166.388 27.068 -41.9262 27.068 -146.479 GPRESSURE: 78000 -73.7734 -25.1775 -55.7607 -122.198 -131.151 21.4565 -3.29051 13.1118 -114.671 PRESSAVG: 78000 24.1447 -2.53101 -8.84232 -2.53098 -22.3597 -4.76342 -8.8423 -4.76346 -5.01659 GPRESSAVG: 78000 23.6672 -2.27149 -8.69694 -2.69511 -22.4453 -5.34298 -9.36596 -4.5844 -4.70045 TIMING: 78000 CPU: 201.265, 0.00256099/step Wall: 201.265, 0.00256099/step, 7.05838 hours remaining, 207.425781 MB of memory in use. ENERGY: 78000 617.6858 1700.1704 1765.4951 93.7954 -212425.5625 18186.2498 0.0000 0.0000 34492.0793 -155570.0866 299.1332 -190062.1659 -155469.2864 298.0778 -134.4189 -106.5318 563756.6278 -1.0772 -1.1595 PRESSURE: 79000 111.643 -229.37 -39.9008 -229.371 -114.793 -58.1424 -39.9002 -58.142 185.611 GPRESSURE: 79000 166.093 -269.557 -50.1263 -167.766 -73.9343 -59.2141 -54.9023 -85.8241 188.476 PRESSAVG: 79000 24.5515 -13.8207 -5.41697 -13.8208 6.1461 -12.363 -5.41695 -12.363 -9.97687 GPRESSAVG: 79000 24.6934 -13.6373 -5.7316 -13.9151 6.06314 -11.505 -5.09852 -12.8474 -10.0268 TIMING: 79000 CPU: 203.819, 0.00255403/step Wall: 203.819, 0.00255403/step, 7.03848 hours remaining, 207.425781 MB of memory in use. ENERGY: 79000 590.1522 1744.4021 1769.3931 106.2474 -212358.2615 18173.5507 0.0000 0.0000 34525.7850 -155448.7309 299.4255 -189974.5159 -155357.0847 298.7107 60.8204 93.5451 560406.3481 6.9069 6.9099 PRESSURE: 80000 -146.443 52.4309 -25.2624 52.4311 -4.4321 -30.5177 -25.2629 -30.5177 119.689 GPRESSURE: 80000 -69.1231 80.8533 59.4704 72.1598 -6.3665 -26.3616 61.0003 -76.8262 142.016 PRESSAVG: 80000 29.991 27.5794 -2.17911 27.5794 1.53404 3.27366 -2.17908 3.27367 -11.444 GPRESSAVG: 80000 30.157 27.3888 -1.44522 27.7424 1.18998 2.97352 -2.40523 3.59563 -11.1123 TIMING: 80000 CPU: 206.377, 0.00255871/step Wall: 206.377, 0.00255871/step, 7.05068 hours remaining, 207.425781 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: 80000 588.4465 1793.5080 1747.7198 112.6895 -212637.3888 18328.5869 0.0000 0.0000 34577.4734 -155488.9647 299.8738 -190066.4381 -155395.6163 299.0537 -10.3955 22.1754 560478.1347 6.6937 6.7449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE MD.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 ============== 210.433 LDB: ============== END OF LOAD BALANCING =============== 210.433 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 210.435 LDB: ============= START OF LOAD BALANCING ============== 210.692 LDB: Largest compute 5788 load 0.021012 is 17.7% of average load 0.118921 LDB: Average compute 0.001338 is 1.1% of average load 0.118921 LDB: TIME 210.695 LOAD: AVG 0.118921 MAX 0.166779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.586 MB LDB: TIME 210.696 LOAD: AVG 0.118921 MAX 0.166779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: TIME 210.696 LOAD: AVG 0.118921 MAX 0.166779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: ============== END OF LOAD BALANCING =============== 210.697 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 210.702 PRESSURE: 81000 -242.45 -2.46129 93.3871 -2.46145 133.75 55.2376 93.3869 55.238 -5.65033 GPRESSURE: 81000 -253.516 42.4772 72.4796 20.0797 166.821 58.8825 123.277 87.5652 76.1866 PRESSAVG: 81000 16.6603 -28.0888 -14.7659 -28.0888 -2.93199 -3.00388 -14.7658 -3.00386 -4.49651 GPRESSAVG: 81000 16.5062 -27.9518 -15.1866 -28.0971 -2.57711 -2.68618 -14.6909 -2.87758 -4.85656 TIMING: 81000 CPU: 208.97, 0.00259277/step Wall: 208.97, 0.00259277/step, 7.1438 hours remaining, 207.062500 MB of memory in use. ENERGY: 81000 582.0662 1791.2273 1731.7798 106.2862 -212275.2334 18212.9198 0.0000 0.0000 34692.1337 -155158.8205 300.8682 -189850.9542 -155065.0058 299.5719 -38.1169 -3.5028 562001.8764 3.0773 3.0242 PRESSURE: 82000 -143.52 -89.7086 143.272 -89.7085 50.0322 67.6008 143.271 67.6008 14.2006 GPRESSURE: 82000 -121.73 -2.7433 141.773 -117.974 86.6139 99.2488 116.35 18.6351 51.2756 PRESSAVG: 82000 3.22177 -8.98058 -15.0054 -8.98062 -43.1889 2.61571 -15.0055 2.61572 31.2766 GPRESSAVG: 82000 3.16665 -9.29008 -14.8104 -9.14584 -43.2874 2.25185 -14.4526 2.64715 31.2605 TIMING: 82000 CPU: 211.525, 0.00255521/step Wall: 211.525, 0.00255521/step, 7.0396 hours remaining, 207.265625 MB of memory in use. ENERGY: 82000 631.0848 1813.9808 1746.9335 101.9871 -212208.9175 18343.6252 0.0000 0.0000 34661.6239 -154909.6822 300.6036 -189571.3061 -154813.8186 299.9048 -26.4290 5.3867 562915.9919 -2.8968 -2.9534 PRESSURE: 83000 233.426 7.43177 192.263 7.43125 -313.169 -245.683 192.262 -245.682 -106.851 GPRESSURE: 83000 190.868 58.2364 136.809 12.7521 -249.135 -254.745 182.78 -186.941 -36.8399 PRESSAVG: 83000 -5.27749 1.68103 -12.234 1.68101 -14.4569 1.53138 -12.234 1.5314 29.841 GPRESSAVG: 83000 -5.55842 1.96792 -12.3411 1.57422 -14.4406 1.81275 -12.4545 1.76512 29.8934 TIMING: 83000 CPU: 214.084, 0.00255819/step Wall: 214.084, 0.00255819/step, 7.0471 hours remaining, 207.265625 MB of memory in use. ENERGY: 83000 615.0240 1795.4683 1728.9955 111.1525 -211916.3904 18162.7472 0.0000 0.0000 34622.0839 -154880.9190 300.2607 -189503.0029 -154786.2677 300.6070 -62.1982 -31.7023 561471.4286 3.3689 3.2981 PRESSURE: 84000 -67.5324 134.591 -93.705 134.59 122.425 -6.26928 -93.7052 -6.26921 71.0695 GPRESSURE: 84000 -63.6168 112.032 -154.931 162.556 207.954 -102.366 -47.4462 81.3539 74.2058 PRESSAVG: 84000 14.5525 26.0359 -6.94464 26.0359 -12.0959 3.0551 -6.94465 3.05515 -17.105 GPRESSAVG: 84000 14.9747 25.7354 -6.38004 26.2488 -12.4109 2.77305 -7.02164 2.9165 -17.1762 TIMING: 84000 CPU: 216.642, 0.00255832/step Wall: 216.642, 0.00255832/step, 7.04676 hours remaining, 207.265625 MB of memory in use. ENERGY: 84000 594.9020 1826.9738 1722.4472 106.3034 -212703.8563 18480.7296 0.0000 0.0000 34616.0796 -155356.4207 300.2086 -189972.5003 -155259.9630 300.2302 41.9874 72.8476 562066.5179 -4.8828 -4.8708 LDB: ============= START OF LOAD BALANCING ============== 220.676 LDB: ============== END OF LOAD BALANCING =============== 220.676 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 220.678 LDB: ============= START OF LOAD BALANCING ============== 220.935 LDB: Largest compute 5788 load 0.019947 is 16.8% of average load 0.118920 LDB: Average compute 0.001337 is 1.1% of average load 0.118920 LDB: TIME 220.939 LOAD: AVG 0.11892 MAX 0.166982 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.266 MB LDB: TIME 220.939 LOAD: AVG 0.11892 MAX 0.166982 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.27 MB LDB: TIME 220.939 LOAD: AVG 0.11892 MAX 0.166982 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.27 MB LDB: ============== END OF LOAD BALANCING =============== 220.941 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 220.945 PRESSURE: 85000 -270.647 -108.192 -91.6084 -108.194 -21.4104 20.4914 -91.6078 20.4908 184.531 GPRESSURE: 85000 -185.984 -137.994 -167.418 -156.779 18.8369 58.9622 -75.3196 2.49731 151.875 PRESSAVG: 85000 0.793992 -1.68336 -32.6906 -1.68337 16.2301 18.8926 -32.6906 18.8926 -30.4103 GPRESSAVG: 85000 0.534805 -1.55935 -32.6253 -1.66456 16.2172 19.3392 -32.7154 18.7835 -30.166 TIMING: 85000 CPU: 219.216, 0.00257422/step Wall: 219.216, 0.00257422/step, 7.08984 hours remaining, 205.878906 MB of memory in use. ENERGY: 85000 630.3788 1801.4811 1730.0313 108.8305 -212736.9257 18368.9609 0.0000 0.0000 34461.0094 -155636.2338 298.8637 -190097.2432 -155543.6256 298.0535 -35.8423 -5.0905 561367.6701 -4.4621 -4.4713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE MD.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 176.166 29.695 -62.0587 29.6934 -104.381 -164.001 -62.0576 -164 127.106 GPRESSURE: 86000 196.391 14.9743 -59.965 -15.3833 -49.6153 -86.4143 -122.071 -174.853 150.929 PRESSAVG: 86000 -24.6741 -18.0601 -31.749 -18.06 21.6489 33.3401 -31.749 33.3401 11.9127 GPRESSAVG: 86000 -24.6839 -17.4551 -31.8889 -17.9782 21.7531 33.0645 -32.063 33.8084 11.7636 TIMING: 86000 CPU: 221.971, 0.00275503/step Wall: 221.971, 0.00275503/step, 7.58705 hours remaining, 205.878906 MB of memory in use. ENERGY: 86000 592.1189 1815.5882 1730.1523 98.1500 -212543.5095 18441.1091 0.0000 0.0000 34289.0043 -155577.3867 297.3720 -189866.3910 -155483.3260 298.3659 66.2970 99.2347 561503.8052 2.9625 2.9443 PRESSURE: 87000 -169.15 -3.01314 137.416 -3.01275 -130.574 -3.31053 137.417 -3.31125 49.477 GPRESSURE: 87000 -160.584 -61.0745 141.182 94.5684 -98.9859 -42.0442 127.987 11.4517 107.945 PRESSAVG: 87000 -18.4833 -11.5246 -6.77108 -11.5245 0.697413 -21.6688 -6.77105 -21.6688 19.2615 GPRESSAVG: 87000 -18.6465 -11.7049 -6.81067 -11.7267 0.940564 -21.5899 -6.32632 -21.933 18.8594 TIMING: 87000 CPU: 224.532, 0.00256036/step Wall: 224.532, 0.00256036/step, 7.05023 hours remaining, 205.878906 MB of memory in use. ENERGY: 87000 576.6772 1762.1812 1730.7867 102.3735 -212427.7660 18232.1256 0.0000 0.0000 34460.7234 -155562.8983 298.8613 -190023.6217 -155467.5094 298.5255 -83.4156 -50.5413 562720.5627 0.4919 0.3845 PRESSURE: 88000 -55.3372 30.8757 148.972 30.8767 -272.185 -95.9141 148.972 -95.9133 81.5913 GPRESSURE: 88000 -26.8749 30.8063 130.144 20.4958 -238.013 -36.374 140.525 -128.004 134.219 PRESSAVG: 88000 30.9894 -9.16166 19.6265 -9.16169 -72.4804 -8.05645 19.6265 -8.05642 35.7631 GPRESSAVG: 88000 31.1056 -9.09936 19.8351 -9.04736 -72.7421 -8.19281 19.4476 -8.24781 35.7326 TIMING: 88000 CPU: 227.091, 0.00255963/step Wall: 227.091, 0.00255963/step, 7.04752 hours remaining, 205.878906 MB of memory in use. ENERGY: 88000 599.7095 1831.3632 1734.5725 102.8395 -212437.0683 18223.8259 0.0000 0.0000 34702.6108 -155242.1469 300.9590 -189944.7576 -155155.8468 299.3262 -81.9769 -43.5566 561874.3804 -1.9093 -1.9680 LDB: ============= START OF LOAD BALANCING ============== 231.128 LDB: ============== END OF LOAD BALANCING =============== 231.128 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 231.129 LDB: ============= START OF LOAD BALANCING ============== 231.387 LDB: Largest compute 5788 load 0.020373 is 17.1% of average load 0.118957 LDB: Average compute 0.001337 is 1.1% of average load 0.118957 LDB: TIME 231.391 LOAD: AVG 0.118957 MAX 0.168282 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.75 MB LDB: TIME 231.391 LOAD: AVG 0.118957 MAX 0.168282 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.75 MB LDB: TIME 231.391 LOAD: AVG 0.118957 MAX 0.168282 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 231.393 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 231.397 PRESSURE: 89000 -53.6486 -63.8386 -22.4849 -63.8377 -125.919 -0.300426 -22.4836 -0.301129 -79.3534 GPRESSURE: 89000 -77.2938 -68.9936 -79.2413 -112.461 -75.2988 -1.60614 -16.7884 47.8982 -12.2062 PRESSAVG: 89000 7.37412 6.03853 -5.27704 6.03852 -34.1503 24.8122 -5.27703 24.8123 9.18717 GPRESSAVG: 89000 7.40739 5.92632 -5.40175 6.19687 -34.043 25.291 -4.84793 24.783 9.14358 TIMING: 89000 CPU: 229.67, 0.00257867/step Wall: 229.67, 0.00257867/step, 7.09922 hours remaining, 207.828125 MB of memory in use. ENERGY: 89000 602.7374 1800.4778 1714.4128 104.2191 -212012.9537 18070.0535 0.0000 0.0000 34431.4250 -155289.6281 298.6072 -189721.0531 -155200.8388 299.2888 -86.3071 -54.9329 563863.7043 -5.8630 -5.8307 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES PRESSURE: 90000 12.9053 -75.5615 -30.1011 -75.562 158.68 -105.128 -30.1016 -105.127 -221.854 GPRESSURE: 90000 5.97771 -124.219 -30.2044 -26.1891 218.988 -121.02 -62.0919 -181.709 -178.447 PRESSAVG: 90000 28.0016 -22.717 5.14053 -22.717 10.3344 -13.9935 5.14052 -13.9936 -42.2979 GPRESSAVG: 90000 27.9683 -22.1703 5.4359 -22.6817 10.1924 -14.4288 4.91836 -13.8603 -42.2153 TIMING: 90000 CPU: 232.321, 0.00265069/step Wall: 232.321, 0.00265069/step, 7.29677 hours remaining, 208.164062 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: 90000 597.1617 1811.7723 1731.4314 97.3156 -212288.0348 18132.5810 0.0000 0.0000 34613.9137 -155303.8591 300.1898 -189917.7728 -155209.5913 299.0417 -16.7563 15.5064 560641.2321 -1.3206 -1.3515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91000 -146.163 68.0749 46.4098 68.0753 -100.166 -0.581976 46.4104 -0.582427 -229.388 GPRESSURE: 91000 -137.993 41.1823 84.4454 69.3664 -117.116 26.9647 94.7241 -123.202 -129.181 PRESSAVG: 91000 4.05267 -20.944 -11.3671 -20.944 13.0289 26.1378 -11.367 26.1379 -6.28708 GPRESSAVG: 91000 4.28171 -21.2649 -11.4665 -21.3075 13.0958 26.1545 -11.9166 25.9818 -6.58529 TIMING: 91000 CPU: 234.913, 0.0025924/step Wall: 234.913, 0.0025924/step, 7.13557 hours remaining, 208.164062 MB of memory in use. ENERGY: 91000 599.4197 1776.8303 1753.2783 102.5236 -212093.5557 18218.6764 0.0000 0.0000 34648.0459 -154994.7815 300.4858 -189642.8275 -154905.6167 299.7023 -158.5725 -128.0968 563807.8212 3.5982 3.5974 PRESSURE: 92000 -71.0858 -91.5179 -7.45246 -91.5173 53.4999 31.8288 -7.4509 31.8286 30.5254 GPRESSURE: 92000 -59.1431 -51.2734 -73.4111 -100.11 105.738 8.56359 -11.6171 -46.9955 62.1561 PRESSAVG: 92000 -14.4372 -0.868401 9.2271 -0.868392 31.6981 8.14407 9.22708 8.14402 -13.6679 GPRESSAVG: 92000 -14.771 -0.607025 9.04285 -0.558787 31.8382 7.38136 9.60422 8.33894 -13.5729 TIMING: 92000 CPU: 237.48, 0.0025673/step Wall: 237.48, 0.0025673/step, 7.06579 hours remaining, 208.164062 MB of memory in use. ENERGY: 92000 576.9536 1801.8106 1776.4210 93.1690 -211651.6727 17799.7094 0.0000 0.0000 34723.8614 -154879.7477 301.1433 -189603.6091 -154791.7407 299.8767 4.3132 36.2503 561462.5336 1.1977 1.1648 LDB: ============= START OF LOAD BALANCING ============== 241.516 LDB: ============== END OF LOAD BALANCING =============== 241.516 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 241.518 LDB: ============= START OF LOAD BALANCING ============== 241.776 LDB: Largest compute 5788 load 0.019766 is 16.6% of average load 0.118906 LDB: Average compute 0.001340 is 1.1% of average load 0.118906 LDB: TIME 241.779 LOAD: AVG 0.118906 MAX 0.164065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.383 MB LDB: TIME 241.779 LOAD: AVG 0.118906 MAX 0.164065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.516 MB LDB: TIME 241.78 LOAD: AVG 0.118906 MAX 0.164065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.516 MB LDB: ============== END OF LOAD BALANCING =============== 241.781 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 241.786 PRESSURE: 93000 -232.04 1.88733 106.559 1.88727 -11.6977 164.64 106.558 164.642 -208.462 GPRESSURE: 93000 -155.605 -25.1305 51.3383 7.41248 -47.6619 155.696 229.522 166.074 -160.769 PRESSAVG: 93000 2.70941 -5.46466 19.9629 -5.46468 -19.6519 9.19331 19.9629 9.19329 1.62416 GPRESSAVG: 93000 2.69648 -5.61037 19.776 -5.14376 -19.8972 9.22191 20.1112 9.03883 1.32236 TIMING: 93000 CPU: 240.061, 0.00258088/step Wall: 240.061, 0.00258088/step, 7.10243 hours remaining, 206.910156 MB of memory in use. ENERGY: 93000 605.2480 1800.9502 1773.1054 104.9683 -211838.6668 18032.4819 0.0000 0.0000 34416.0632 -155105.8498 298.4739 -189521.9129 -155007.4159 300.5342 -150.7330 -121.3454 563677.3409 -5.1061 -5.2928 PRESSURE: 94000 -314.036 24.9481 177.993 24.9491 13.2975 11.7463 177.993 11.7461 -370.847 GPRESSURE: 94000 -308.946 40.0564 145.989 19.9522 55.0468 -21.6925 234.615 -77.929 -328.068 PRESSAVG: 94000 -3.02168 -13.588 -9.12525 -13.588 5.37986 -25.7303 -9.12525 -25.7304 -13.2614 GPRESSAVG: 94000 -3.2674 -13.1289 -8.51635 -14.0108 5.3914 -25.8909 -9.3275 -25.4397 -13.0024 TIMING: 94000 CPU: 242.626, 0.00256478/step Wall: 242.626, 0.00256478/step, 7.05743 hours remaining, 206.910156 MB of memory in use. ENERGY: 94000 640.8520 1784.5378 1772.7720 96.5381 -212033.4198 18023.3558 0.0000 0.0000 34385.8464 -155329.5177 298.2119 -189715.3641 -155236.2463 299.4086 -223.8621 -193.9892 562060.5468 -3.6344 -3.6261 WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES PRESSURE: 95000 -308.552 117.338 -100.14 117.337 90.5139 -89.0561 -100.139 -89.0554 -20.4449 GPRESSURE: 95000 -225.828 145.988 -167.066 33.6659 100.706 -112.615 -34.3429 -71.2708 -19.128 PRESSAVG: 95000 8.16472 -17.4234 11.7616 -17.4235 -0.36614 -5.54727 11.7617 -5.54725 -16.8454 GPRESSAVG: 95000 8.44601 -17.3969 11.6704 -17.2145 -0.480862 -5.02486 11.7374 -5.78737 -16.864 TIMING: 95000 CPU: 245.204, 0.00257799/step Wall: 245.204, 0.00257799/step, 7.09305 hours remaining, 207.035156 MB of memory in use. ENERGY: 95000 624.1939 1726.8539 1753.6992 104.8280 -212496.7192 18227.8130 0.0000 0.0000 34574.3415 -155484.9897 299.8466 -190059.3312 -155394.5168 299.1548 -79.4943 -48.0836 561664.7147 -3.0156 -2.9663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 PRESSURE: 96000 -139.367 52.1729 -3.93918 52.1725 -25.063 70.4694 -3.93948 70.4692 -171.02 GPRESSURE: 96000 -120.042 64.155 66.7821 -28.0802 -16.6545 106.464 -30.6476 46.2311 -105.547 PRESSAVG: 96000 -9.41422 -12.375 16.6525 -12.375 17.1632 20.9318 16.6525 20.9318 0.281895 GPRESSAVG: 96000 -9.36267 -12.7166 16.1668 -12.1337 17.07 20.4437 16.1312 21.0433 0.138155 TIMING: 96000 CPU: 247.756, 0.00255205/step Wall: 247.756, 0.00255205/step, 7.02098 hours remaining, 207.035156 MB of memory in use. ENERGY: 96000 617.6065 1791.5425 1745.9689 121.6253 -212701.0456 18336.4066 0.0000 0.0000 34542.0137 -155545.8822 299.5663 -190087.8959 -155458.3093 299.2801 -111.8169 -80.7478 561660.2675 2.6770 2.6152 LDB: ============= START OF LOAD BALANCING ============== 251.788 LDB: ============== END OF LOAD BALANCING =============== 251.789 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 251.79 LDB: ============= START OF LOAD BALANCING ============== 252.046 LDB: Largest compute 5788 load 0.018433 is 15.5% of average load 0.118922 LDB: Average compute 0.001328 is 1.1% of average load 0.118922 LDB: TIME 252.05 LOAD: AVG 0.118922 MAX 0.166255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.043 MB LDB: TIME 252.05 LOAD: AVG 0.118922 MAX 0.166255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.043 MB LDB: TIME 252.05 LOAD: AVG 0.118922 MAX 0.166255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 252.052 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 252.056 PRESSURE: 97000 -161.867 -72.321 -2.69858 -72.3208 -222.946 33.5685 -2.69885 33.5681 -100.881 GPRESSURE: 97000 -115.091 -77.3943 6.113 -89.5922 -166.054 109.097 -2.38748 -21.7954 -106.803 PRESSAVG: 97000 13.7904 6.34797 18.6949 6.34795 -15.8333 19.4239 18.6949 19.4239 -8.17499 GPRESSAVG: 97000 13.6727 6.78254 18.9199 6.52445 -15.6964 19.7255 19.4196 19.4724 -8.15669 TIMING: 97000 CPU: 250.322, 0.00256593/step Wall: 250.322, 0.00256593/step, 7.05846 hours remaining, 207.789062 MB of memory in use. ENERGY: 97000 575.8753 1742.2319 1757.6332 107.4918 -211917.7537 17900.4570 0.0000 0.0000 34683.2650 -155150.7994 300.7913 -189834.0645 -155053.1553 299.3672 -161.8979 -129.3159 563402.1269 -3.4060 -3.3935 PRESSURE: 98000 -56.8363 -141.231 9.14624 -141.232 -56.7847 5.79438 9.14599 5.79562 91.6543 GPRESSURE: 98000 -36.9642 -149.95 11.6342 -148.683 11.012 142.157 -3.68556 -48.004 108.133 PRESSAVG: 98000 18.2288 -11.8703 -26.9175 -11.8703 17.0213 2.14834 -26.9175 2.14834 -31.7581 GPRESSAVG: 98000 18.3448 -11.9299 -26.8112 -12.1206 17.0821 2.42879 -27.4038 2.37006 -31.9916 TIMING: 98000 CPU: 252.886, 0.0025637/step Wall: 252.886, 0.0025637/step, 7.05159 hours remaining, 207.789062 MB of memory in use. ENERGY: 98000 611.9653 1760.1980 1749.9155 118.0564 -211951.6876 18202.5250 0.0000 0.0000 34327.6106 -155181.4169 297.7068 -189509.0275 -155083.6437 299.6352 -7.3223 27.3936 563303.9016 1.1640 1.1451 PRESSURE: 99000 -295.978 200.211 -103.146 200.212 97.9911 117.564 -103.146 117.565 -232.836 GPRESSURE: 99000 -299.737 223.159 -114.846 122.393 139.317 63.6571 -30.2964 172.557 -174.733 PRESSAVG: 99000 13.1414 -8.82525 -5.88571 -8.82521 40.672 -8.10405 -5.88567 -8.10404 -46.375 GPRESSAVG: 99000 13.3085 -9.25775 -5.97503 -8.67195 40.6479 -8.28042 -5.90616 -8.05166 -46.472 TIMING: 99000 CPU: 255.446, 0.0025603/step Wall: 255.446, 0.0025603/step, 7.04153 hours remaining, 207.789062 MB of memory in use. ENERGY: 99000 616.3260 1720.4185 1733.5866 99.3413 -211861.8620 18008.3112 0.0000 0.0000 34724.6865 -154959.1919 301.1505 -189683.8784 -154865.1153 299.9021 -143.6076 -111.7178 560821.1588 2.4795 2.4948 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 100000 74.6165 25.7811 40.4203 25.7813 61.2484 85.7877 40.4202 85.7883 249.369 GPRESSURE: 100000 144.344 72.2514 -47.745 24.288 107.658 41.1016 33.169 23.4571 235.592 PRESSAVG: 100000 18.4965 -10.2044 1.5328 -10.2044 -17.6883 7.78458 1.5328 7.78449 -1.81341 GPRESSAVG: 100000 18.3977 -9.74233 1.30682 -10.5252 -17.59 7.8845 1.51883 7.54705 -1.67911 TIMING: 100000 CPU: 258.068, 0.00262204/step Wall: 258.068, 0.00262204/step, 7.21061 hours remaining, 207.789062 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: 100000 602.7594 1750.8897 1754.6277 109.1193 -212197.5762 18290.7064 0.0000 0.0000 34666.4876 -155022.9861 300.6458 -189689.4737 -154926.6235 299.7017 128.4113 162.5312 560960.0811 -0.3351 -0.2905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 LDB: ============= START OF LOAD BALANCING ============== 262.105 LDB: ============== END OF LOAD BALANCING =============== 262.105 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 262.106 LDB: ============= START OF LOAD BALANCING ============== 262.363 LDB: Largest compute 5788 load 0.020890 is 17.5% of average load 0.119036 LDB: Average compute 0.001335 is 1.1% of average load 0.119036 LDB: TIME 262.366 LOAD: AVG 0.119036 MAX 0.162681 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.156 MB LDB: TIME 262.367 LOAD: AVG 0.119036 MAX 0.162681 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.156 MB LDB: TIME 262.367 LOAD: AVG 0.119036 MAX 0.162681 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.156 MB LDB: ============== END OF LOAD BALANCING =============== 262.369 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 262.373 PRESSURE: 101000 6.06511 -34.3489 102.687 -34.3481 34.7305 189.695 102.687 189.695 85.7553 GPRESSURE: 101000 1.60371 -74.5179 105.966 64.8224 92.3677 236.439 129.227 152.794 141.617 PRESSAVG: 101000 -18.2724 -7.92437 -18.9266 -7.92436 11.5152 -35.5701 -18.9267 -35.5701 23.9496 GPRESSAVG: 101000 -18.5137 -8.16281 -18.8674 -8.00371 11.3773 -35.5884 -18.6667 -36.0104 24.3158 TIMING: 101000 CPU: 260.644, 0.00257573/step Wall: 260.644, 0.00257573/step, 7.08255 hours remaining, 206.785156 MB of memory in use. ENERGY: 101000 600.5955 1789.1648 1732.9285 99.9721 -211992.0708 18324.4291 0.0000 0.0000 34354.7382 -155090.2426 297.9421 -189444.9808 -154991.8381 299.7258 42.1836 78.5295 561840.2833 5.7308 5.7265 PRESSURE: 102000 -119.154 35.8624 139.795 35.8637 -142.524 -27.2603 139.795 -27.2599 -83.5139 GPRESSURE: 102000 -61.3814 64.6069 168.29 24.1803 -125.504 -40.0643 192.976 57.609 -58.9087 PRESSAVG: 102000 -39.1527 0.201044 0.719706 0.20102 14.7811 -5.89449 0.719712 -5.89449 7.77793 GPRESSAVG: 102000 -38.6945 0.240786 1.13403 0.393264 15.1057 -6.033 -0.0327445 -5.33027 7.49938 TIMING: 102000 CPU: 263.27, 0.00262624/step Wall: 263.27, 0.00262624/step, 7.22071 hours remaining, 206.988281 MB of memory in use. ENERGY: 102000 578.9930 1797.2595 1736.3072 117.9560 -212223.1034 18197.8052 0.0000 0.0000 34564.4805 -155230.3021 299.7611 -189794.7826 -155138.8090 298.9823 -115.0638 -81.9314 562920.7652 -5.5312 -5.3631 PRESSURE: 103000 -135.248 253.799 128.584 253.8 106.388 50.6708 128.585 50.67 162.252 GPRESSURE: 103000 -146.563 264.048 87.2178 189.41 182.319 47.8155 121.126 61.9954 195.133 PRESSAVG: 103000 -40.2453 -0.136211 33.3529 -0.136148 7.37689 23.6295 33.3529 23.6295 25.7106 GPRESSAVG: 103000 -40.0711 0.161521 32.9672 -0.223107 7.25764 23.5041 34.2408 23.2741 25.7455 TIMING: 103000 CPU: 265.864, 0.0025943/step Wall: 265.864, 0.0025943/step, 7.13215 hours remaining, 206.988281 MB of memory in use. ENERGY: 103000 602.8823 1805.7042 1716.8340 97.3569 -212442.5026 18410.8855 0.0000 0.0000 34446.0733 -155362.7665 298.7342 -189808.8398 -155269.7416 299.5652 44.4642 76.9630 561855.1491 -2.3859 -2.3560 PRESSURE: 104000 24.8591 -121.464 -116.878 -121.464 -88.566 -103.733 -116.879 -103.732 13.3735 GPRESSURE: 104000 45.0146 -76.85 -83.5753 -131.501 -35.601 -68.9874 -63.1496 -124.159 44.7026 PRESSAVG: 104000 2.19856 18.787 8.19895 18.787 -21.4509 -6.23139 8.19894 -6.23138 13.9498 GPRESSAVG: 104000 2.22274 18.6193 8.42121 18.8498 -21.5592 -6.21247 8.01147 -6.01233 14.1109 TIMING: 104000 CPU: 268.534, 0.00266952/step Wall: 268.534, 0.00266952/step, 7.33822 hours remaining, 206.988281 MB of memory in use. ENERGY: 104000 598.7815 1758.3243 1752.2493 114.7755 -212278.0595 18272.0763 0.0000 0.0000 34389.2288 -155392.6237 298.2412 -189781.8525 -155300.2492 299.4051 -16.7778 18.0387 560803.5612 -1.7675 -1.7418 LDB: ============= START OF LOAD BALANCING ============== 272.595 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 272.595 LDB: =============== DONE WITH MIGRATION ================ 272.596 LDB: ============= START OF LOAD BALANCING ============== 272.862 LDB: Largest compute 5788 load 0.018913 is 15.9% of average load 0.118848 LDB: Average compute 0.001336 is 1.1% of average load 0.118848 LDB: TIME 272.866 LOAD: AVG 0.118848 MAX 0.163853 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.066 MB LDB: TIME 272.866 LOAD: AVG 0.118848 MAX 0.163853 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.266 MB LDB: TIME 272.866 LOAD: AVG 0.118848 MAX 0.163853 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 272.868 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 272.872 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES PRESSURE: 105000 69.2536 -128.205 -10.4865 -128.206 -16.8737 35.1014 -10.4874 35.1004 284.512 GPRESSURE: 105000 133.42 -101.016 -59.9361 -89.0043 -53.333 -82.9071 -10.0875 85.1777 352.156 PRESSAVG: 105000 19.8812 -8.21565 -21.104 -8.21568 -43.979 -27.2411 -21.104 -27.2411 35.7229 GPRESSAVG: 105000 19.9907 -8.43026 -20.8452 -8.21365 -44.0147 -27.1957 -21.5902 -26.9975 35.6467 TIMING: 105000 CPU: 271.177, 0.00264318/step Wall: 271.177, 0.00264318/step, 7.26507 hours remaining, 208.335938 MB of memory in use. ENERGY: 105000 593.3204 1784.0461 1722.9266 101.9244 -212639.7204 18461.4845 0.0000 0.0000 34414.2728 -155561.7456 298.4584 -189976.0184 -155462.9436 298.5813 112.2972 144.0811 560776.9789 3.8750 3.8742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106000 -50.5171 64.4342 -98.5439 64.4345 -19.0334 -118.08 -98.5435 -118.081 -199.301 GPRESSURE: 106000 35.2187 93.5086 -145.949 13.9736 -3.48838 -66.9347 -129.506 -87.5453 -205.413 PRESSAVG: 106000 -39.6008 0.895622 -39.1167 0.895598 3.28457 3.11741 -39.1167 3.11741 28.7453 GPRESSAVG: 106000 -39.7947 1.19947 -39.2667 0.765516 3.25439 3.24944 -38.6591 2.93959 28.561 TIMING: 106000 CPU: 273.764, 0.00258665/step Wall: 273.764, 0.00258665/step, 7.10898 hours remaining, 208.335938 MB of memory in use. ENERGY: 106000 581.3562 1745.2977 1744.7873 102.5486 -212228.9290 18103.4157 0.0000 0.0000 34539.3974 -155412.1260 299.5436 -189951.5234 -155321.4288 299.0362 -89.6171 -57.8943 561920.9771 -2.5236 -2.6598 PRESSURE: 107000 13.5534 25.8272 -109.649 25.8269 212.384 132.262 -109.648 132.262 12.7296 GPRESSURE: 107000 41.3375 10.356 -14.7683 127.831 265.457 246.932 -184.149 9.20967 31.5747 PRESSAVG: 107000 -5.14711 -0.241053 -12.0281 -0.241022 -3.21848 -0.425402 -12.0281 -0.425384 9.71445 GPRESSAVG: 107000 -5.3454 -0.402894 -12.0859 -0.000328884 -3.35056 -0.253888 -11.7006 -0.64995 9.75384 TIMING: 107000 CPU: 276.323, 0.00255908/step Wall: 276.323, 0.00255908/step, 7.03248 hours remaining, 208.335938 MB of memory in use. ENERGY: 107000 598.5734 1732.9593 1753.0630 101.9300 -212269.6448 18240.1951 0.0000 0.0000 34696.2879 -155146.6361 300.9042 -189842.9240 -155051.6524 299.7738 79.5558 112.7897 561033.7759 0.4496 0.3526 PRESSURE: 108000 301.307 107.65 35.5901 107.649 19.7609 95.5245 35.5908 95.524 32.1983 GPRESSURE: 108000 303.833 122.234 23.1004 52.1097 32.7738 89.3933 -24.8365 100.476 107.329 PRESSAVG: 108000 21.374 -2.16115 3.1418 -2.16114 -26.4637 -13.3858 3.14178 -13.3858 -25.4878 GPRESSAVG: 108000 21.2142 -1.61027 3.40887 -2.37822 -26.3516 -13.572 2.61104 -13.0927 -25.3221 TIMING: 108000 CPU: 278.884, 0.00256141/step Wall: 278.884, 0.00256141/step, 7.03818 hours remaining, 208.335938 MB of memory in use. ENERGY: 108000 584.1882 1778.8060 1749.9522 89.3719 -212761.2797 18522.8037 0.0000 0.0000 34605.8265 -155430.3312 300.1197 -190036.1577 -155328.8828 299.2047 117.7553 147.9786 561664.8625 -10.1925 -10.1532 LDB: ============= START OF LOAD BALANCING ============== 282.919 LDB: ============== END OF LOAD BALANCING =============== 282.919 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 282.92 LDB: ============= START OF LOAD BALANCING ============== 283.177 LDB: Largest compute 5788 load 0.018817 is 15.8% of average load 0.118950 LDB: Average compute 0.001340 is 1.1% of average load 0.118950 LDB: TIME 283.18 LOAD: AVG 0.11895 MAX 0.164971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.422 MB LDB: TIME 283.181 LOAD: AVG 0.11895 MAX 0.164971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.422 MB LDB: TIME 283.181 LOAD: AVG 0.11895 MAX 0.164971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.422 MB LDB: ============== END OF LOAD BALANCING =============== 283.183 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 283.187 PRESSURE: 109000 252.076 92.3715 49.937 92.3714 -150.592 -86.9907 49.9366 -86.9911 -38.7252 GPRESSURE: 109000 274.012 108.695 38.9919 6.04064 -170.251 -121.208 -4.04023 -143.577 50.5749 PRESSAVG: 109000 39.7168 46.2976 -11.5473 46.2976 -50.7092 -26.0731 -11.5472 -26.0731 18.0517 GPRESSAVG: 109000 39.6346 46.1011 -11.352 46.1658 -50.717 -25.6039 -11.391 -26.5308 17.8341 TIMING: 109000 CPU: 281.455, 0.00257124/step Wall: 281.455, 0.00257124/step, 7.06448 hours remaining, 207.394531 MB of memory in use. ENERGY: 109000 606.8094 1769.5896 1763.2572 114.2524 -212615.7148 18382.8391 0.0000 0.0000 34763.4280 -155215.5392 301.4865 -189978.9671 -155120.0336 299.5704 20.9196 51.4455 561351.8831 2.3531 2.2505 WRITING COORDINATES TO DCD FILE MD.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: 110000 116.144 -163.448 46.4628 -163.448 204.563 82.8006 46.4621 82.8004 59.863 GPRESSURE: 110000 132.846 -121.358 35.3911 -209.655 231.465 86.5294 -10.2624 75.5261 116.211 PRESSAVG: 110000 19.6844 8.35267 6.89261 8.35269 -10.4907 -28.0231 6.89264 -28.0231 -4.12069 GPRESSAVG: 110000 19.9334 8.44999 6.28795 8.3717 -10.4864 -28.3759 7.1833 -27.7047 -4.48306 TIMING: 110000 CPU: 284.03, 0.00257485/step Wall: 284.03, 0.00257485/step, 7.0737 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: 110000 587.9752 1793.9287 1740.2533 92.0083 -212341.1581 18308.7141 0.0000 0.0000 34403.1681 -155415.1104 298.3621 -189818.2785 -155325.3440 299.5696 126.8567 160.1736 560925.4829 1.6910 1.6547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 PRESSURE: 111000 68.3309 125.721 90.5889 125.72 77.6244 -101.155 90.5882 -101.154 114.313 GPRESSURE: 111000 181.809 123.241 97.005 124.42 74.5737 -94.2507 70.3798 -69.1039 107.342 PRESSAVG: 111000 -3.93854 5.45292 -26.1256 5.45289 -6.20242 13.3059 -26.1256 13.3059 15.9998 GPRESSAVG: 111000 -4.13066 5.51866 -25.9792 5.43257 -5.95534 12.962 -26.3637 13.4299 16.2497 TIMING: 111000 CPU: 286.586, 0.00255571/step Wall: 286.586, 0.00255571/step, 7.0204 hours remaining, 207.707031 MB of memory in use. ENERGY: 111000 574.1703 1760.2164 1714.6619 101.6943 -212727.3188 18370.3365 0.0000 0.0000 34571.8022 -155634.4372 299.8246 -190206.2395 -155546.6504 298.6450 86.7562 121.2416 559801.7399 1.9529 2.0546 PRESSURE: 112000 -190.549 51.5767 -223.172 51.577 -54.13 -114.296 -223.171 -114.296 12.2335 GPRESSURE: 112000 -140.058 11.6117 -276.213 -31.2877 -50.2672 -97.1551 -163.621 -161.243 64.7721 PRESSAVG: 112000 -46.5452 29.0323 -18.6895 29.0323 33.9107 0.879722 -18.6895 0.879706 11.8651 GPRESSAVG: 112000 -46.255 28.6365 -18.8036 29.5393 33.6623 1.52156 -18.9944 0.392436 12.1322 TIMING: 112000 CPU: 289.145, 0.0025591/step Wall: 289.145, 0.0025591/step, 7.02898 hours remaining, 207.707031 MB of memory in use. ENERGY: 112000 584.6587 1738.4882 1743.7261 90.3485 -212972.9370 18418.8022 0.0000 0.0000 34654.4965 -155742.4169 300.5418 -190396.9134 -155647.1665 297.8128 -77.4817 -41.8511 562569.0807 -0.2564 -0.1535 LDB: ============= START OF LOAD BALANCING ============== 293.18 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 293.181 LDB: =============== DONE WITH MIGRATION ================ 293.182 LDB: ============= START OF LOAD BALANCING ============== 293.44 LDB: Largest compute 5788 load 0.018469 is 15.5% of average load 0.119054 LDB: Average compute 0.001339 is 1.1% of average load 0.119054 LDB: TIME 293.444 LOAD: AVG 0.119054 MAX 0.166895 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.824 MB LDB: TIME 293.444 LOAD: AVG 0.119054 MAX 0.166895 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.023 MB LDB: TIME 293.444 LOAD: AVG 0.119054 MAX 0.166895 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.023 MB LDB: ============== END OF LOAD BALANCING =============== 293.446 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 293.45 PRESSURE: 113000 -91.9528 -50.5455 109.424 -50.5451 -87.652 43.1421 109.425 43.1415 25.7765 GPRESSURE: 113000 -65.8494 30.1915 153.175 -148.167 -87.3666 9.01853 49.7517 70.2471 98.6873 PRESSAVG: 113000 5.35508 -35.7332 0.621572 -35.7332 0.114306 5.40281 0.621557 5.40282 18.7875 GPRESSAVG: 113000 5.58559 -35.7199 0.624549 -35.8697 0.369082 4.93245 0.999024 5.59108 18.3903 TIMING: 113000 CPU: 291.724, 0.0025795/step Wall: 291.724, 0.0025795/step, 7.08432 hours remaining, 209.070312 MB of memory in use. ENERGY: 113000 571.7533 1716.2480 1764.7333 102.2558 -212521.5184 18440.3659 0.0000 0.0000 34398.9190 -155527.2432 298.3253 -189926.1621 -155431.7346 298.1365 -51.2761 -18.1762 564198.9413 8.0856 8.1150 PRESSURE: 114000 -27.7538 137.102 23.2686 137.103 161.438 -213.667 23.269 -213.668 126.07 GPRESSURE: 114000 39.298 104.793 20.3718 172.336 175.849 -186.537 10.5892 -155.487 149.518 PRESSAVG: 114000 12.0798 20.0993 6.54302 20.0993 -6.58491 1.69969 6.54307 1.69969 -4.44057 GPRESSAVG: 114000 12.107 20.1702 6.53555 20.357 -6.79289 1.58316 6.14156 1.91032 -4.28366 TIMING: 114000 CPU: 294.291, 0.00256614/step Wall: 294.291, 0.00256614/step, 7.04691 hours remaining, 209.562500 MB of memory in use. ENERGY: 114000 610.5104 1863.1902 1750.9574 104.6826 -212975.5984 18483.9892 0.0000 0.0000 34641.7616 -155520.5070 300.4313 -190162.2686 -155425.4840 298.0134 86.5846 121.5550 559974.7907 0.3514 0.3435 PRESSURE: 115000 -202.884 186.976 48.5531 186.976 -332.729 30.5987 48.5531 30.5977 -171.793 GPRESSURE: 115000 -172.249 220.801 103.529 269.151 -284.828 27.7743 21.9865 23.4875 -146.296 PRESSAVG: 115000 11.7332 3.24607 -16.4035 3.24604 2.71552 9.63216 -16.4035 9.63216 -9.52176 GPRESSAVG: 115000 11.7056 3.30398 -16.4257 2.97533 2.84056 9.89194 -16.0864 9.60688 -9.322 TIMING: 115000 CPU: 296.855, 0.00256408/step Wall: 296.855, 0.00256408/step, 7.04054 hours remaining, 209.562500 MB of memory in use. ENERGY: 115000 623.7160 1704.8311 1766.4492 95.0549 -212244.4595 18035.7454 0.0000 0.0000 34525.0022 -155493.6609 299.4187 -190018.6630 -155400.8321 298.1794 -235.8020 -201.1243 561370.5715 1.6423 1.7414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE MD.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 -117.988 158.894 -22.5286 158.894 64.5848 41.963 -22.5299 41.9612 81.912 GPRESSURE: 116000 -70.0053 68.1726 37.9647 194.703 85.3261 24.4756 -102.099 53.3753 109.033 PRESSAVG: 116000 -13.025 -6.99842 -0.298443 -6.9984 -6.53275 0.526408 -0.298449 0.526384 25.3168 GPRESSAVG: 116000 -13.1844 -7.24574 -0.260909 -7.17049 -6.45475 0.394393 -0.0160919 0.636737 25.1301 TIMING: 116000 CPU: 299.497, 0.00264271/step Wall: 299.497, 0.00264271/step, 7.25571 hours remaining, 209.687500 MB of memory in use. ENERGY: 116000 623.3614 1751.9009 1752.0511 108.0620 -212589.2877 18304.0829 0.0000 0.0000 34573.6453 -155476.1842 299.8406 -190049.8295 -155376.7643 298.9447 9.5029 41.4511 561995.3781 1.9197 1.8303 LDB: ============= START OF LOAD BALANCING ============== 303.534 LDB: ============== END OF LOAD BALANCING =============== 303.534 LDB: =============== DONE WITH MIGRATION ================ 303.535 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 303.792 LDB: Largest compute 5785 load 0.019511 is 16.4% of average load 0.118866 LDB: Average compute 0.001342 is 1.1% of average load 0.118866 LDB: TIME 303.796 LOAD: AVG 0.118866 MAX 0.165352 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.633 MB LDB: TIME 303.796 LOAD: AVG 0.118866 MAX 0.165352 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: TIME 303.796 LOAD: AVG 0.118866 MAX 0.165352 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: ============== END OF LOAD BALANCING =============== 303.798 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 303.803 PRESSURE: 117000 -17.5595 16.3295 47.7317 16.3312 237.684 72.5431 47.7316 72.5445 88.6858 GPRESSURE: 117000 19.9568 89.8876 42.4918 -52.4879 274.532 95.225 97.6767 -1.84853 106.154 PRESSAVG: 117000 16.4924 -15.9965 -9.37195 -15.9965 4.33322 -2.23366 -9.37193 -2.23362 -18.8659 GPRESSAVG: 117000 16.4405 -15.4186 -9.07924 -16.3296 4.32878 -2.50604 -9.74375 -1.97185 -18.671 TIMING: 117000 CPU: 302.077, 0.00257959/step Wall: 302.077, 0.00257959/step, 7.0817 hours remaining, 208.175781 MB of memory in use. ENERGY: 117000 567.2649 1758.7223 1734.0135 109.8458 -212645.2243 18518.8689 0.0000 0.0000 34568.0580 -155388.4510 299.7921 -189956.5089 -155288.9158 299.4612 102.9366 133.5478 561730.6333 0.6532 0.6994 PRESSURE: 118000 81.9908 80.296 -59.0153 80.2948 124.034 2.14818 -59.0148 2.14834 117.449 GPRESSURE: 118000 115.02 182.637 -79.6216 -15.1791 170.526 -8.37443 -88.0871 39.6381 130.839 PRESSAVG: 118000 -12.9133 -18.8691 -18.9105 -18.8691 7.43495 -5.78415 -18.9105 -5.78413 -23.0112 GPRESSAVG: 118000 -12.9893 -19.6276 -18.9202 -18.4957 7.46597 -5.20881 -19.2854 -5.89008 -23.1209 TIMING: 118000 CPU: 304.637, 0.00256034/step Wall: 304.637, 0.00256034/step, 7.02812 hours remaining, 208.285156 MB of memory in use. ENERGY: 118000 609.7870 1775.4325 1744.9164 102.4833 -212816.2689 18493.1342 0.0000 0.0000 34632.2465 -155458.2690 300.3488 -190090.5154 -155359.9408 298.8229 107.8247 138.7951 562204.5351 -9.4965 -9.5481 PRESSURE: 119000 60.303 -110.077 -1.07874 -110.078 -267.139 -89.4699 -1.07864 -89.4686 -6.51405 GPRESSURE: 119000 99.2756 -170.374 56.381 -115.026 -234.926 -57.6453 -83.6014 -140.865 30.896 PRESSAVG: 119000 1.66827 5.15107 18.9812 5.15108 -20.6949 3.57165 18.9811 3.57166 -3.05939 GPRESSAVG: 119000 1.63666 5.52053 18.8111 4.76282 -20.592 3.19868 19.3708 3.35054 -2.96904 TIMING: 119000 CPU: 307.197, 0.00256019/step Wall: 307.197, 0.00256019/step, 7.027 hours remaining, 208.285156 MB of memory in use. ENERGY: 119000 592.8651 1780.9895 1757.1621 84.0167 -212321.8751 18185.1341 0.0000 0.0000 34441.7244 -155479.9833 298.6965 -189921.7076 -155391.2019 299.0368 -71.1167 -34.9180 562080.7000 -7.3620 -7.3081 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 120000 21.8155 0.880138 -24.3234 0.880469 53.2863 104.356 -24.3241 104.356 8.39059 GPRESSURE: 120000 101.061 1.26481 39.9954 34.516 66.4389 53.8104 11.0282 76.9239 31.2189 PRESSAVG: 120000 40.0972 6.29133 -6.09448 6.29135 10.2296 -26.6744 -6.09453 -26.6744 -49.6005 GPRESSAVG: 120000 40.3327 6.22359 -6.01252 6.4981 9.92571 -26.7347 -6.28707 -26.3631 -49.7168 TIMING: 120000 CPU: 309.916, 0.00271882/step Wall: 309.916, 0.00271882/step, 7.46165 hours remaining, 208.289062 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: 120000 587.8825 1727.2358 1755.9281 102.7986 -212687.1625 18405.0987 0.0000 0.0000 34530.5781 -155577.6408 299.4671 -190108.2189 -155479.7152 298.4610 27.8308 66.2397 562481.2897 0.2421 0.1805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 LDB: ============= START OF LOAD BALANCING ============== 313.959 LDB: ============== END OF LOAD BALANCING =============== 313.959 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 313.961 LDB: ============= START OF LOAD BALANCING ============== 314.219 LDB: Largest compute 5788 load 0.019205 is 16.1% of average load 0.118922 LDB: Average compute 0.001341 is 1.1% of average load 0.118922 LDB: TIME 314.223 LOAD: AVG 0.118922 MAX 0.168952 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.668 MB LDB: TIME 314.223 LOAD: AVG 0.118922 MAX 0.168952 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.668 MB LDB: TIME 314.223 LOAD: AVG 0.118922 MAX 0.168952 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 314.225 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 314.229 PRESSURE: 121000 34.2283 -46.9378 113.119 -46.9372 230.282 157.362 113.119 157.363 125.201 GPRESSURE: 121000 69.7795 -13.868 155.51 -40.257 299.228 31.8037 104.831 167.132 124.759 PRESSAVG: 121000 3.37127 27.9167 8.76525 27.9167 0.16065 -19.1635 8.76525 -19.1635 20.4913 GPRESSAVG: 121000 3.63757 27.9419 8.59473 27.7884 0.0603668 -19.0284 8.72127 -19.6503 20.2896 TIMING: 121000 CPU: 312.5, 0.00258404/step Wall: 312.5, 0.00258404/step, 7.09104 hours remaining, 207.472656 MB of memory in use. ENERGY: 121000 604.1588 1794.0506 1767.0436 92.8780 -212814.4570 18520.2699 0.0000 0.0000 34522.3970 -155513.6591 299.3961 -190036.0561 -155416.5167 298.5976 129.9037 164.5887 561111.4595 8.0077 7.9959 PRESSURE: 122000 -358.971 98.3821 65.7107 98.3825 -177.165 70.5042 65.7097 70.5053 -160.554 GPRESSURE: 122000 -289.317 35.3845 87.4694 129.173 -158.75 50.8174 38.2831 132.178 -136.637 PRESSAVG: 122000 -11.5534 -13.5212 -4.72619 -13.5212 26.213 22.5242 -4.72621 22.5243 -9.99414 GPRESSAVG: 122000 -11.6788 -13.3623 -4.891 -13.4356 26.1755 22.3842 -4.89997 22.7254 -9.71144 TIMING: 122000 CPU: 315.068, 0.00256773/step Wall: 315.068, 0.00256773/step, 7.04556 hours remaining, 207.472656 MB of memory in use. ENERGY: 122000 606.2230 1799.5571 1767.9282 104.0939 -212165.3402 17771.3124 0.0000 0.0000 34754.0986 -155362.1270 301.4056 -190116.2256 -155266.5891 299.5163 -232.2299 -194.9016 560611.8077 1.5551 1.5951 PRESSURE: 123000 -178.963 -29.6693 -83.5231 -29.6699 -109.958 105.245 -83.5231 105.244 -51.4386 GPRESSURE: 123000 -148.723 -35.985 -136.894 -29.5968 -53.5763 161.544 -96.5824 41.5781 -31.3772 PRESSAVG: 123000 -28.4732 -14.2637 -12.644 -14.2637 -23.1017 -19.0376 -12.644 -19.0375 33.221 GPRESSAVG: 123000 -28.6663 -14.4219 -11.9598 -14.0978 -22.9363 -18.9502 -12.3827 -19.2608 33.1908 TIMING: 123000 CPU: 317.629, 0.00256051/step Wall: 317.629, 0.00256051/step, 7.02504 hours remaining, 207.675781 MB of memory in use. ENERGY: 123000 640.0531 1755.9250 1758.8250 106.4973 -212248.9669 18112.9150 0.0000 0.0000 34811.6789 -155063.0727 301.9049 -189874.7516 -154968.5670 300.0288 -113.4533 -77.8922 562454.0402 -6.1180 -6.1373 PRESSURE: 124000 -226.557 29.8829 -134.949 29.8834 -143.012 -193.137 -134.95 -193.136 -205.586 GPRESSURE: 124000 -191.454 16.3942 -143.714 28.3735 -138.529 -153.61 -89.9464 -307.155 -147.455 PRESSAVG: 124000 22.5205 16.2542 -32.0959 16.2542 -10.7711 9.29671 -32.0959 9.29672 -3.96935 GPRESSAVG: 124000 22.5639 16.4135 -32.4512 15.9395 -10.8522 9.35718 -31.9184 8.89348 -3.95583 TIMING: 124000 CPU: 320.198, 0.00256983/step Wall: 320.198, 0.00256983/step, 7.04991 hours remaining, 207.675781 MB of memory in use. ENERGY: 124000 617.5216 1801.5336 1762.5781 105.1146 -212282.4306 18168.4581 0.0000 0.0000 34451.4666 -155375.7580 298.7810 -189827.2246 -155282.8252 299.6540 -191.7183 -159.1464 563247.2402 2.5933 2.5853 LDB: ============= START OF LOAD BALANCING ============== 324.235 LDB: ============== END OF LOAD BALANCING =============== 324.236 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 324.237 LDB: ============= START OF LOAD BALANCING ============== 324.494 LDB: Largest compute 5785 load 0.020022 is 16.8% of average load 0.118923 LDB: Average compute 0.001340 is 1.1% of average load 0.118923 LDB: TIME 324.498 LOAD: AVG 0.118923 MAX 0.167656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.41 MB LDB: TIME 324.498 LOAD: AVG 0.118923 MAX 0.167656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.41 MB LDB: TIME 324.498 LOAD: AVG 0.118923 MAX 0.167656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.41 MB LDB: ============== END OF LOAD BALANCING =============== 324.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 324.504 PRESSURE: 125000 -127.904 9.96445 -61.262 9.96587 34.9538 135.649 -61.2621 135.649 -69.2418 GPRESSURE: 125000 -73.3378 80.3741 -97.2602 -52.1819 55.4834 203.674 -80.8567 106.19 -47.1169 PRESSAVG: 125000 5.79095 -27.9321 -36.6048 -27.9321 12.3375 -22.4133 -36.6048 -22.4133 -9.25033 GPRESSAVG: 125000 6.04206 -28.2469 -36.94 -27.8834 12.1985 -22.7207 -36.7882 -22.0037 -9.37008 TIMING: 125000 CPU: 322.782, 0.00258362/step Wall: 322.782, 0.00258362/step, 7.087 hours remaining, 208.496094 MB of memory in use. ENERGY: 125000 627.0769 1820.5194 1760.6265 100.6615 -212241.7422 18232.3809 0.0000 0.0000 34373.2272 -155327.2497 298.1025 -189700.4770 -155234.9957 299.7894 -54.0639 -21.6571 561368.3017 2.9594 2.9568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE MD.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 -97.9314 -85.0892 -125.691 -85.0908 -200.349 225.201 -125.691 225.203 -309.958 GPRESSURE: 126000 -81.3283 -93.8869 -96.2433 -112.932 -160.849 198.06 -91.6571 212.342 -277.388 PRESSAVG: 126000 12.1548 4.12071 -32.8052 4.12068 -2.87084 20.7704 -32.8052 20.7704 -10.0675 GPRESSAVG: 126000 11.9045 3.99315 -32.4424 4.37556 -2.53357 21.0977 -32.2732 20.7378 -10.0066 TIMING: 126000 CPU: 325.365, 0.00258266/step Wall: 325.365, 0.00258266/step, 7.08367 hours remaining, 208.601562 MB of memory in use. ENERGY: 126000 590.5817 1766.8403 1781.8907 107.8552 -211866.6550 17726.2591 0.0000 0.0000 34535.9484 -155357.2795 299.5137 -189893.2280 -155265.1995 299.5681 -202.7464 -173.1883 560796.1985 -0.2612 -0.2119 PRESSURE: 127000 -202.865 -70.6041 140.974 -70.6039 39.753 122.851 140.973 122.851 -27.0062 GPRESSURE: 127000 -122.604 -1.86937 127.933 -137.753 48.6534 120.883 112.333 84.5599 -2.75997 PRESSAVG: 127000 45.11 4.0461 -3.9528 4.0461 -26.1467 6.08246 -3.9528 6.08245 -6.72596 GPRESSAVG: 127000 45.2412 3.9871 -4.47024 4.29346 -26.3167 5.82842 -4.30279 6.23234 -6.63707 TIMING: 127000 CPU: 327.927, 0.00256261/step Wall: 327.927, 0.00256261/step, 7.02797 hours remaining, 208.601562 MB of memory in use. ENERGY: 127000 604.7449 1810.8103 1751.2494 98.9774 -212082.6256 18149.4904 0.0000 0.0000 34532.5124 -155134.8408 299.4839 -189667.3532 -155044.9783 300.3302 -63.3728 -25.5703 562859.1334 4.0791 4.0958 PRESSURE: 128000 -81.3101 210.277 -50.7471 210.277 -158.477 27.8741 -50.7477 27.8736 -192.915 GPRESSURE: 128000 -40.8588 188.815 33.2807 237.771 -123.864 -62.257 -65.6763 81.5858 -173.866 PRESSAVG: 128000 17.7189 15.6486 -12.6019 15.6486 -14.9218 8.15641 -12.6019 8.15641 17.8008 GPRESSAVG: 128000 17.7159 16.0144 -11.9904 15.3864 -14.7812 8.20827 -12.9233 8.13458 17.757 TIMING: 128000 CPU: 330.489, 0.00256153/step Wall: 330.489, 0.00256153/step, 7.02427 hours remaining, 208.601562 MB of memory in use. ENERGY: 128000 585.1691 1734.0218 1750.1328 102.6345 -212211.4936 18047.3090 0.0000 0.0000 34745.7356 -155246.4908 301.3330 -189992.2264 -155140.9056 299.5548 -144.2340 -112.8632 562467.3770 6.8660 6.8972 LDB: ============= START OF LOAD BALANCING ============== 334.524 LDB: ============== END OF LOAD BALANCING =============== 334.525 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 334.526 LDB: ============= START OF LOAD BALANCING ============== 334.784 LDB: Largest compute 5788 load 0.019560 is 16.5% of average load 0.118881 LDB: Average compute 0.001335 is 1.1% of average load 0.118881 LDB: TIME 334.788 LOAD: AVG 0.118881 MAX 0.169693 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.035 MB LDB: TIME 334.788 LOAD: AVG 0.118881 MAX 0.169693 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: TIME 334.788 LOAD: AVG 0.118881 MAX 0.169693 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: ============== END OF LOAD BALANCING =============== 334.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 334.794 PRESSURE: 129000 -188.76 139.35 1.28096 139.351 -4.76623 -189.307 1.28099 -189.307 -105.01 GPRESSURE: 129000 -126.347 100.181 -67.4732 133.762 62.1424 -144.107 51.7139 -77.6985 -128.581 PRESSAVG: 129000 29.5807 13.5423 1.62515 13.5423 -47.1825 -9.69073 1.6252 -9.69072 14.8014 GPRESSAVG: 129000 29.6529 13.3558 1.13239 13.5815 -47.1234 -10.1747 1.86288 -9.45961 14.5897 TIMING: 129000 CPU: 333.068, 0.00257893/step Wall: 333.068, 0.00257893/step, 7.07127 hours remaining, 207.589844 MB of memory in use. ENERGY: 129000 604.1013 1794.0854 1746.6485 97.8858 -212423.7982 18187.8307 0.0000 0.0000 34475.7223 -155517.5242 298.9913 -189993.2466 -155426.9189 298.7988 -99.5120 -64.2620 562843.1822 -0.9335 -0.9603 WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES PRESSURE: 130000 24.9328 80.3596 -91.4237 80.3594 -36.3671 77.5192 -91.4234 77.519 221.687 GPRESSURE: 130000 30.8335 67.4348 -72.3194 148.682 -8.11038 43.8066 -67.2516 64.3354 288.091 PRESSAVG: 130000 -5.87822 -19.8738 -14.7741 -19.8738 8.7997 -0.870501 -14.774 -0.870501 12.0329 GPRESSAVG: 130000 -5.86051 -19.9093 -14.8924 -19.4055 8.56066 -0.815977 -14.7202 -0.748566 12.1934 TIMING: 130000 CPU: 335.713, 0.00264532/step Wall: 335.713, 0.00264532/step, 7.25257 hours remaining, 207.589844 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: 130000 602.5230 1777.7140 1778.4275 106.5958 -212521.5509 18430.3144 0.0000 0.0000 34095.4203 -155730.5559 295.6932 -189825.9763 -155633.8457 298.4910 70.0841 103.6045 559463.6993 4.9848 4.9645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 PRESSURE: 131000 -252.117 -144.504 -15.0395 -144.506 -1.17536 296.326 -15.0402 296.326 148.998 GPRESSURE: 131000 -227.636 -140.098 -8.2195 -145.182 102.424 269.675 -2.45421 236.052 106.816 PRESSAVG: 131000 16.8234 -10.3192 -24.4843 -10.3192 -14.4442 12.1952 -24.4843 12.1952 2.06758 GPRESSAVG: 131000 16.742 -10.3296 -24.3552 -10.5178 -14.0161 12.1573 -24.4521 11.9233 1.88483 TIMING: 131000 CPU: 338.275, 0.00256213/step Wall: 338.275, 0.00256213/step, 7.02378 hours remaining, 207.589844 MB of memory in use. ENERGY: 131000 574.1848 1718.9313 1762.0615 108.4597 -212428.0179 18242.3993 0.0000 0.0000 34562.8820 -155459.0992 299.7472 -190021.9812 -155364.8393 299.0548 -34.7649 -6.1320 561545.5734 1.4822 1.5369 PRESSURE: 132000 8.34927 -19.9958 140.332 -19.9944 214.156 -4.19157 140.333 -4.19079 39.3055 GPRESSURE: 132000 73.1553 -12.7821 170.27 -47.1328 241.684 -29.5115 157.053 41.1997 45.348 PRESSAVG: 132000 0.906701 -5.13899 4.19928 -5.13897 7.55432 11.3649 4.19928 11.3648 -24.8844 GPRESSAVG: 132000 1.08591 -5.34302 4.3589 -5.10347 7.34182 11.1556 4.16205 11.5894 -24.796 TIMING: 132000 CPU: 340.835, 0.00255994/step Wall: 340.835, 0.00255994/step, 7.01709 hours remaining, 207.589844 MB of memory in use. ENERGY: 132000 625.7611 1741.7982 1758.6672 117.8804 -213052.4090 18672.3293 0.0000 0.0000 34312.8518 -155823.1209 297.5788 -190135.9726 -155730.8682 298.6773 87.2701 120.0626 560683.0249 -5.4745 -5.4561 LDB: ============= START OF LOAD BALANCING ============== 344.867 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 344.867 LDB: =============== DONE WITH MIGRATION ================ 344.869 LDB: ============= START OF LOAD BALANCING ============== 345.124 LDB: Largest compute 5788 load 0.018443 is 15.5% of average load 0.118917 LDB: Average compute 0.001330 is 1.1% of average load 0.118917 LDB: TIME 345.128 LOAD: AVG 0.118917 MAX 0.166863 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.352 MB LDB: TIME 345.128 LOAD: AVG 0.118917 MAX 0.166863 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.426 MB LDB: TIME 345.128 LOAD: AVG 0.118917 MAX 0.166863 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 345.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 345.134 PRESSURE: 133000 180.828 -72.3446 -55.1041 -72.3446 -205.61 -100.418 -55.1035 -100.418 82.2651 GPRESSURE: 133000 194.691 -87.338 -43.3414 -149.066 -181.291 -98.6697 -21.3544 -61.9528 150.043 PRESSAVG: 133000 0.399231 21.4818 8.55288 21.4818 -16.6614 17.5385 8.55288 17.5386 37.2967 GPRESSAVG: 133000 0.416727 21.6977 8.81253 20.9596 -16.578 17.3445 8.55574 17.4885 37.1266 TIMING: 133000 CPU: 343.407, 0.00257214/step Wall: 343.407, 0.00257214/step, 7.04981 hours remaining, 207.785156 MB of memory in use. ENERGY: 133000 600.8473 1852.3927 1746.6750 97.8278 -212768.8729 18389.7989 0.0000 0.0000 34661.1875 -155420.1438 300.5998 -190081.3313 -155330.8172 298.6625 19.1611 54.4813 561883.8307 7.0115 6.9885 PRESSURE: 134000 105.57 -105.301 -53.6334 -105.3 464.158 -231.757 -53.6344 -231.757 -199.179 GPRESSURE: 134000 115.224 -79.9521 -21.6008 -129.906 500.746 -210.424 -47.1968 -200.82 -147.451 PRESSAVG: 134000 -13.691 -27.4368 -11.3171 -27.4368 -5.41146 -7.90318 -11.317 -7.90321 14.1418 GPRESSAVG: 134000 -13.8409 -27.4248 -11.3774 -27.317 -5.46674 -7.47994 -11.1613 -8.40027 14.3847 TIMING: 134000 CPU: 345.973, 0.00256527/step Wall: 345.973, 0.00256527/step, 7.03028 hours remaining, 207.785156 MB of memory in use. ENERGY: 134000 568.5686 1871.6626 1759.0694 90.6522 -212364.4684 18517.7204 0.0000 0.0000 34521.1889 -155035.6063 299.3857 -189556.7952 -154938.7785 299.3872 123.5165 156.1731 562290.2468 -1.6536 -1.6410 PRESSURE: 135000 197.63 -77.9181 109.401 -77.9188 6.71962 -21.9548 109.401 -21.9531 28.6413 GPRESSURE: 135000 183.62 -113.356 84.6367 -71.585 85.5764 -90.1175 107.329 -19.6291 64.094 PRESSAVG: 135000 -27.8119 -18.1963 -17.603 -18.1963 19.1 3.04404 -17.603 3.04399 8.97809 GPRESSAVG: 135000 -27.8176 -18.348 -17.7399 -18.1383 19.1023 3.26626 -17.1538 2.77771 9.13046 TIMING: 135000 CPU: 348.544, 0.0025718/step Wall: 348.544, 0.0025718/step, 7.04744 hours remaining, 207.886719 MB of memory in use. ENERGY: 135000 583.8723 1795.8919 1766.6310 100.3356 -212583.1448 18496.3786 0.0000 0.0000 34525.9687 -155314.0666 299.4271 -189840.0353 -155223.3305 299.8194 77.6636 111.0969 562505.7909 0.0887 0.1384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE MD.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 -168.307 39.4609 34.0567 39.4602 -237.032 56.8666 34.0571 56.8664 -67.3862 GPRESSURE: 136000 -139.726 73.1735 51.5057 22.2297 -253.114 32.7515 56.2382 33.6987 13.7272 PRESSAVG: 136000 41.1753 -0.782371 14.8496 -0.7824 -3.08604 -19.1871 14.8496 -19.1871 -11.1719 GPRESSAVG: 136000 41.2143 -0.684277 14.6555 -0.867193 -3.26914 -19.8769 14.8964 -18.5657 -11.083 TIMING: 136000 CPU: 351.121, 0.00257639/step Wall: 351.121, 0.00257639/step, 7.0593 hours remaining, 207.886719 MB of memory in use. ENERGY: 136000 604.9711 1783.9616 1768.8664 108.9653 -212242.7926 18108.3033 0.0000 0.0000 34268.8112 -155598.9137 297.1969 -189867.7249 -155508.6498 299.1467 -157.5751 -126.3710 563154.4613 8.9724 8.9541 LDB: ============= START OF LOAD BALANCING ============== 355.152 LDB: ============== END OF LOAD BALANCING =============== 355.152 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 355.154 LDB: ============= START OF LOAD BALANCING ============== 355.411 LDB: Largest compute 5788 load 0.020244 is 17.0% of average load 0.118967 LDB: Average compute 0.001335 is 1.1% of average load 0.118967 LDB: TIME 355.414 LOAD: AVG 0.118967 MAX 0.165512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.789 MB LDB: TIME 355.415 LOAD: AVG 0.118967 MAX 0.165512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: TIME 355.415 LOAD: AVG 0.118967 MAX 0.165512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: ============== END OF LOAD BALANCING =============== 355.417 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 355.421 PRESSURE: 137000 -43.554 63.2491 -87.768 63.2501 -28.5279 55.7103 -87.7681 55.7106 14.0454 GPRESSURE: 137000 -60.1687 24.1464 21.1012 93.4495 19.7529 25.3331 -176.438 99.6343 71.2497 PRESSAVG: 137000 -3.18087 6.28772 -5.51886 6.28768 0.0115292 -10.6574 -5.51888 -10.6573 1.5748 GPRESSAVG: 137000 -3.26333 6.25912 -5.15051 6.38831 0.266963 -10.7598 -5.82711 -10.559 1.42861 TIMING: 137000 CPU: 353.688, 0.00256695/step Wall: 353.688, 0.00256695/step, 7.03273 hours remaining, 208.562500 MB of memory in use. ENERGY: 137000 595.8318 1721.4316 1753.6388 101.1595 -212824.0251 18430.0119 0.0000 0.0000 34377.4703 -155844.4813 298.1393 -190221.9516 -155754.7111 298.0602 -19.3455 10.2780 562239.9851 -0.5315 -0.5226 PRESSURE: 138000 23.1376 5.51366 139.122 5.51395 126.108 81.221 139.121 81.2185 179.099 GPRESSURE: 138000 22.3661 25.1217 3.3424 60.5067 189.064 50.0694 89.6363 103.844 220.267 PRESSAVG: 138000 -27.9548 0.107155 18.8031 0.10718 -16.9902 20.163 18.803 20.163 45.7852 GPRESSAVG: 138000 -27.7099 0.51885 18.9292 0.200075 -17.2243 20.4121 18.7123 20.1143 45.772 TIMING: 138000 CPU: 356.244, 0.00255594/step Wall: 356.244, 0.00255594/step, 7.00185 hours remaining, 208.761719 MB of memory in use. ENERGY: 138000 577.3273 1783.4543 1765.4483 103.5911 -212809.9536 18599.9220 0.0000 0.0000 34398.3977 -155581.8129 298.3207 -189980.2106 -155496.3892 297.9309 109.4484 143.8992 562169.2214 0.2801 0.2793 PRESSURE: 139000 173.024 68.5943 -187.514 68.5933 61.2544 -0.0480795 -187.515 -0.0472707 41.5689 GPRESSURE: 139000 217.251 137.777 -184.736 -1.62416 113.906 63.8838 -158.083 3.05115 43.5082 PRESSAVG: 139000 1.48234 3.96389 -5.4228 3.96396 -13.2375 -12.206 -5.4228 -12.2059 6.29057 GPRESSAVG: 139000 1.11621 3.30087 -5.52599 4.44167 -12.8369 -11.7298 -5.60677 -12.0546 6.07575 TIMING: 139000 CPU: 358.802, 0.00255814/step Wall: 358.802, 0.00255814/step, 7.00718 hours remaining, 208.832031 MB of memory in use. ENERGY: 139000 598.0452 1743.2636 1773.4105 103.2508 -212850.6176 18547.2633 0.0000 0.0000 34664.7994 -155420.5848 300.6311 -190085.3842 -155318.1682 298.8828 91.9492 124.8882 561268.1911 -1.8215 -1.8817 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 140000 -290.158 -169.336 135.521 -169.336 -58.6693 -108.548 135.521 -108.549 118.261 GPRESSURE: 140000 -163.387 -106.147 110.713 -174.61 -44.9897 -125.102 88.1438 -133.812 84.3562 PRESSAVG: 140000 -11.1627 14.7055 -1.80202 14.7055 7.54684 16.2043 -1.80199 16.2043 14.4845 GPRESSAVG: 140000 -10.9812 15.2228 -2.09353 14.1376 6.95263 16.1485 -1.73239 15.9651 14.5945 TIMING: 140000 CPU: 361.38, 0.00257781/step Wall: 361.38, 0.00257781/step, 7.06033 hours remaining, 208.832031 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: 140000 593.9624 1758.0361 1777.7038 106.8976 -212401.3615 18156.0495 0.0000 0.0000 34714.8911 -155293.8210 301.0655 -190008.7121 -155201.3860 299.3097 -76.8557 -41.3403 560906.3512 3.6229 3.5220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 LDB: ============= START OF LOAD BALANCING ============== 365.418 LDB: ============== END OF LOAD BALANCING =============== 365.418 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 365.42 LDB: ============= START OF LOAD BALANCING ============== 365.678 LDB: Largest compute 5788 load 0.019104 is 16.1% of average load 0.118895 LDB: Average compute 0.001333 is 1.1% of average load 0.118895 LDB: TIME 365.682 LOAD: AVG 0.118895 MAX 0.169328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.145 MB LDB: TIME 365.682 LOAD: AVG 0.118895 MAX 0.169328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.145 MB LDB: TIME 365.682 LOAD: AVG 0.118895 MAX 0.169328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 365.684 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 365.688 PRESSURE: 141000 -35.5742 15.3557 -15.7161 15.3566 216.01 -27.4269 -15.7155 -27.4261 319.817 GPRESSURE: 141000 46.964 -61.1972 -14.7998 20.1952 265.433 -49.6444 11.993 -50.5688 284.494 PRESSAVG: 141000 -34.8349 -35.5882 5.7673 -35.5882 -20.0171 -19.1599 5.76733 -19.1598 80.1464 GPRESSAVG: 141000 -35.1277 -35.5735 6.30067 -35.3755 -19.4548 -18.9052 5.99636 -19.4063 79.9699 TIMING: 141000 CPU: 363.962, 0.00258222/step Wall: 363.962, 0.00258222/step, 7.07169 hours remaining, 209.882812 MB of memory in use. ENERGY: 141000 598.3447 1752.5586 1748.8269 98.8451 -212847.3386 18600.8897 0.0000 0.0000 34444.0343 -155603.8392 298.7165 -190047.8735 -155513.2996 299.4605 166.7511 198.9636 560645.3628 8.4315 8.4625 PRESSURE: 142000 -357.323 -35.8352 8.0955 -35.8352 -89.7964 29.55 8.09626 29.5511 -151.155 GPRESSURE: 142000 -271.889 -147.438 42.9036 32.6591 -26.018 35.7975 -39.0128 2.25287 -197.672 PRESSAVG: 142000 13.1123 17.4763 1.92704 17.4763 -42.4764 22.4821 1.92707 22.4821 33.4807 GPRESSAVG: 142000 13.472 17.5926 1.13404 17.6949 -42.887 22.2191 1.89405 23.0849 33.6168 TIMING: 142000 CPU: 366.522, 0.00256042/step Wall: 366.522, 0.00256042/step, 7.01127 hours remaining, 210.109375 MB of memory in use. ENERGY: 142000 597.3274 1744.0353 1776.1050 94.4831 -211940.6985 17919.1915 0.0000 0.0000 34322.2819 -155487.2743 297.6606 -189809.5562 -155388.2883 298.6492 -199.4248 -165.1930 562136.9735 1.3722 1.4006 PRESSURE: 143000 -102.944 -43.3265 46.6188 -43.3251 108.673 44.544 46.6184 44.5433 69.6373 GPRESSURE: 143000 -11.5564 13.3485 26.8093 -32.3327 117.093 -14.8251 59.3541 140.322 73.5599 PRESSAVG: 143000 -3.16347 30.8549 -10.9694 30.8549 13.5922 20.0451 -10.9694 20.045 -3.198 GPRESSAVG: 143000 -2.94497 30.8833 -10.6432 30.9374 13.7714 20.1937 -10.719 20.0526 -3.47222 TIMING: 143000 CPU: 369.079, 0.00255645/step Wall: 369.079, 0.00255645/step, 6.99969 hours remaining, 210.109375 MB of memory in use. ENERGY: 143000 612.6118 1786.4228 1755.1385 105.4727 -212044.7334 18118.0824 0.0000 0.0000 34436.7136 -155230.2916 298.6530 -189667.0053 -155138.9588 299.1293 25.1221 59.6989 560206.3775 2.4102 2.4514 PRESSURE: 144000 -244.788 -35.5979 88.7614 -35.598 -186.887 -54.7597 88.7599 -54.7607 -244.194 GPRESSURE: 144000 -181.143 -1.77266 -1.62886 -79.7988 -150.786 1.8483 101.358 -92.0949 -236.923 PRESSAVG: 144000 4.4937 -5.93543 5.31485 -5.93546 18.9684 -6.44975 5.31488 -6.44977 -31.2576 GPRESSAVG: 144000 4.19004 -6.06619 5.56733 -6.68883 18.6987 -6.60425 4.73642 -6.54344 -30.8955 TIMING: 144000 CPU: 371.642, 0.00256339/step Wall: 371.642, 0.00256339/step, 7.018 hours remaining, 210.109375 MB of memory in use. ENERGY: 144000 643.2771 1793.0770 1774.9889 106.3498 -211597.4397 17834.6795 0.0000 0.0000 34406.6750 -155038.3924 298.3925 -189445.0674 -154949.2513 299.8335 -225.2897 -189.6169 561640.3756 -2.5985 -2.6689 LDB: ============= START OF LOAD BALANCING ============== 375.676 LDB: ============== END OF LOAD BALANCING =============== 375.676 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 375.677 LDB: ============= START OF LOAD BALANCING ============== 375.935 LDB: Largest compute 5788 load 0.018541 is 15.6% of average load 0.118933 LDB: Average compute 0.001333 is 1.1% of average load 0.118933 LDB: TIME 375.938 LOAD: AVG 0.118933 MAX 0.17097 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.672 MB LDB: TIME 375.939 LOAD: AVG 0.118933 MAX 0.17097 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: TIME 375.939 LOAD: AVG 0.118933 MAX 0.17097 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: ============== END OF LOAD BALANCING =============== 375.941 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 375.945 PRESSURE: 145000 -36.0561 -35.6812 -156.558 -35.682 293.467 -36.8893 -156.558 -36.8904 -106.36 GPRESSURE: 145000 2.17343 -74.5114 -129.88 -40.6875 305.31 -7.45326 -162.604 -77.4023 -59.2038 PRESSAVG: 145000 -12.5723 -14.0974 -15.0999 -14.0974 14.5345 9.2023 -15.1 9.20225 1.33222 GPRESSAVG: 145000 -12.3004 -14.0984 -15.1575 -13.7771 14.501 9.79657 -15.11 8.90676 1.16653 TIMING: 145000 CPU: 374.217, 0.00257509/step Wall: 374.217, 0.00257509/step, 7.0493 hours remaining, 208.566406 MB of memory in use. ENERGY: 145000 588.6823 1812.9731 1774.6612 107.2975 -212044.2742 18258.3736 0.0000 0.0000 34650.9940 -154851.2926 300.5114 -189502.2866 -154759.3671 300.3021 50.3500 82.7599 561510.1993 1.0981 1.1224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING COORDINATES TO DCD FILE MD.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 -117.021 36.0929 -70.9623 36.0937 -18.6671 103.916 -70.9621 103.915 -115.893 GPRESSURE: 146000 -78.1587 27.3729 -37.7062 86.0545 1.1654 34.2033 -42.2222 64.3446 -81.8076 PRESSAVG: 146000 -30.9171 -37.3018 -13.8753 -37.3018 13.8294 -3.82002 -13.8753 -3.82003 1.18913 GPRESSAVG: 146000 -30.9863 -37.8992 -13.6389 -36.9195 14.0039 -4.48181 -13.9706 -3.79994 1.01709 TIMING: 146000 CPU: 376.833, 0.00261638/step Wall: 376.833, 0.00261638/step, 7.16161 hours remaining, 208.566406 MB of memory in use. ENERGY: 146000 554.5954 1811.4545 1770.5942 109.2860 -211677.1188 17933.6745 0.0000 0.0000 34494.6336 -155002.8808 299.1554 -189497.5143 -154908.0523 299.7922 -83.8604 -52.9336 562697.7616 -5.2995 -5.3218 PRESSURE: 147000 163.407 -20.2054 -86.6419 -20.2058 -128.595 30.3419 -86.6424 30.342 72.1828 GPRESSURE: 147000 188.149 -32.5621 -35.0107 12.834 -105.779 128.632 -88.9348 -81.0194 136.021 PRESSAVG: 147000 10.4428 -10.4568 -11.3117 -10.4568 -30.7676 -2.01084 -11.3117 -2.01081 46.792 GPRESSAVG: 147000 10.3401 -9.88111 -11.5903 -10.6899 -30.706 -1.79927 -11.237 -2.21618 46.9676 TIMING: 147000 CPU: 379.394, 0.00256011/step Wall: 379.394, 0.00256011/step, 7.00688 hours remaining, 208.566406 MB of memory in use. ENERGY: 147000 557.4647 1746.6620 1760.5293 98.9663 -212719.8275 18355.5196 0.0000 0.0000 34638.4046 -155562.2810 300.4022 -190200.6856 -155467.2097 299.4168 35.6649 72.7968 561332.0846 8.8224 8.8672 PRESSURE: 148000 -13.2622 -1.8899 -65.0657 -1.89086 150.209 60.7436 -65.0651 60.7441 239.835 GPRESSURE: 148000 30.3484 4.03285 -117.133 -56.5868 192.581 22.3386 -11.9476 -30.9281 263.336 PRESSAVG: 148000 -8.5927 2.06456 18.832 2.06455 -18.8179 -3.61509 18.8321 -3.61511 41.5355 GPRESSAVG: 148000 -8.65676 2.54003 19.103 1.58755 -18.7768 -3.54298 18.9326 -3.04007 41.485 TIMING: 148000 CPU: 381.946, 0.00255256/step Wall: 381.946, 0.00255256/step, 6.98549 hours remaining, 208.636719 MB of memory in use. ENERGY: 148000 614.9779 1781.7010 1761.4428 112.0737 -212413.7664 18434.6433 0.0000 0.0000 34340.7777 -155368.1499 297.8210 -189708.9277 -155277.9129 299.1199 125.5941 162.0884 560737.7306 4.7083 4.6838 LDB: ============= START OF LOAD BALANCING ============== 385.98 LDB: ============== END OF LOAD BALANCING =============== 385.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 385.982 LDB: ============= START OF LOAD BALANCING ============== 386.238 LDB: Largest compute 5788 load 0.019702 is 16.6% of average load 0.118983 LDB: Average compute 0.001337 is 1.1% of average load 0.118983 LDB: TIME 386.241 LOAD: AVG 0.118983 MAX 0.169628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.141 MB LDB: TIME 386.242 LOAD: AVG 0.118983 MAX 0.169628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.344 MB LDB: TIME 386.242 LOAD: AVG 0.118983 MAX 0.169628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.344 MB LDB: ============== END OF LOAD BALANCING =============== 386.244 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 386.248 PRESSURE: 149000 -156.634 -138.503 -111.001 -138.504 -168.396 61.129 -111.001 61.1302 -246.468 GPRESSURE: 149000 -134.175 -191.621 -155.654 -29.3679 -188.903 -5.91865 -139.127 44.26 -168.894 PRESSAVG: 149000 44.772 27.7418 -37.6903 27.7418 -18.6844 18.3367 -37.6903 18.3368 -24.9578 GPRESSAVG: 149000 44.9464 27.5557 -38.0782 27.8383 -18.7764 18.0861 -37.8821 18.4661 -24.7709 TIMING: 149000 CPU: 384.52, 0.00257405/step Wall: 384.52, 0.00257405/step, 7.04361 hours remaining, 208.703125 MB of memory in use. ENERGY: 149000 626.8367 1780.9973 1757.2059 99.3722 -212138.4808 17918.2946 0.0000 0.0000 34544.1040 -155411.6701 299.5844 -189955.7740 -155304.3851 298.4730 -190.4995 -163.9908 561710.2783 0.3766 0.4664 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 150000 -24.5455 -174.11 -45.5735 -174.111 33.3184 -81.3162 -45.573 -81.3151 -74.928 GPRESSURE: 150000 37.1351 -234.779 -89.2535 -67.5038 44.4444 51.6942 -21.5715 -47.2347 -54.9278 PRESSAVG: 150000 14.3282 6.4192 -24.9126 6.41924 7.12135 20.33 -24.9127 20.33 -21.5033 GPRESSAVG: 150000 14.1864 6.3467 -25.2028 6.42678 7.08909 20.4091 -24.6402 20.1797 -21.45 TIMING: 150000 CPU: 387.116, 0.00259558/step Wall: 387.116, 0.00259558/step, 7.1018 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: 150000 580.4036 1798.9006 1752.2042 83.7027 -212509.0519 18274.6484 0.0000 0.0000 34418.9731 -155600.2193 298.4992 -190019.1924 -155508.5762 298.6480 -22.0517 8.8839 561190.1681 -0.0179 -0.0582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 151000 -40.8376 26.7273 7.01277 26.7283 -105.715 114.627 7.01273 114.626 -192.05 GPRESSURE: 151000 4.27149 -21.6924 -1.96193 11.4552 -108.977 -61.248 22.9352 196.709 -137.002 PRESSAVG: 151000 -0.671232 -43.0052 -14.5635 -43.0053 6.29646 20.9002 -14.5636 20.9003 13.1549 GPRESSAVG: 151000 -0.475667 -43.0628 -14.2987 -42.8752 6.09611 20.6384 -14.5656 20.7068 13.0548 TIMING: 151000 CPU: 389.684, 0.00256857/step Wall: 389.684, 0.00256857/step, 7.02717 hours remaining, 208.828125 MB of memory in use. ENERGY: 151000 597.7034 1725.2629 1756.2040 100.5970 -212230.8394 18150.5195 0.0000 0.0000 34321.7050 -155578.8475 297.6556 -189900.5525 -155491.9524 298.7520 -112.8677 -80.5691 561201.9857 6.2601 6.2251 PRESSURE: 152000 -150.011 -94.1754 20.5793 -94.1744 145.753 -100.481 20.5777 -100.48 -51.9729 GPRESSURE: 152000 -64.0621 -169.822 -105.825 -52.259 125.866 26.3041 71.4927 -121.051 -21.1717 PRESSAVG: 152000 1.96317 -8.26663 -26.974 -8.26664 4.2006 -3.40293 -26.974 -3.403 -1.35585 GPRESSAVG: 152000 2.3255 -8.17344 -26.5874 -8.03845 4.09467 -2.68557 -27.0032 -3.46943 -1.41485 TIMING: 152000 CPU: 392.247, 0.0025625/step Wall: 392.247, 0.0025625/step, 7.00986 hours remaining, 208.828125 MB of memory in use. ENERGY: 152000 593.8564 1769.3203 1755.0244 93.2255 -212490.5630 18400.3998 0.0000 0.0000 34435.1685 -155443.5681 298.6396 -189878.7367 -155349.6306 298.4399 -18.7437 13.5442 562483.9685 1.6026 1.6684 LDB: ============= START OF LOAD BALANCING ============== 396.28 LDB: ============== END OF LOAD BALANCING =============== 396.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 396.282 LDB: ============= START OF LOAD BALANCING ============== 396.537 LDB: Largest compute 5788 load 0.018994 is 16.0% of average load 0.119022 LDB: Average compute 0.001337 is 1.1% of average load 0.119022 LDB: TIME 396.541 LOAD: AVG 0.119022 MAX 0.16504 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.336 MB LDB: TIME 396.541 LOAD: AVG 0.119022 MAX 0.16504 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: TIME 396.541 LOAD: AVG 0.119022 MAX 0.16504 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 396.543 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 396.547 PRESSURE: 153000 73.6497 183.028 -62.1998 183.029 273.752 -52.2947 -62.1995 -52.2942 151.518 GPRESSURE: 153000 96.2021 148.411 25.8771 163.281 313.693 10.9561 -128.935 -80.806 179.917 PRESSAVG: 153000 24.6669 7.34779 -25.3517 7.34776 -20.9072 -18.6392 -25.3517 -18.6392 -4.61839 GPRESSAVG: 153000 24.6506 7.54479 -25.5996 7.33515 -21.0758 -19.0091 -25.2178 -18.5364 -4.42792 TIMING: 153000 CPU: 394.817, 0.00257027/step Wall: 394.817, 0.00257027/step, 7.03041 hours remaining, 210.070312 MB of memory in use. ENERGY: 153000 578.9310 1744.0133 1751.8103 101.9027 -212574.1948 18545.6661 0.0000 0.0000 34449.2647 -155402.6066 298.7619 -189851.8713 -155309.5149 298.6024 166.3065 196.6042 561130.1418 -0.2862 -0.2844 PRESSURE: 154000 -52.8356 -91.9714 -32.4085 -91.9716 0.184908 -161.321 -32.4099 -161.319 -101.791 GPRESSURE: 154000 -4.28086 -70.2605 94.3202 -88.4462 64.6891 -148.412 -76.1587 -128.784 -109.857 PRESSAVG: 154000 -13.1254 -17.6103 -10.8365 -17.6103 22.3744 -22.5155 -10.8364 -22.5155 18.7392 GPRESSAVG: 154000 -12.8352 -17.3903 -10.5129 -17.7865 22.5846 -22.2846 -11.338 -22.8045 18.3277 TIMING: 154000 CPU: 397.369, 0.00255182/step Wall: 397.369, 0.00255182/step, 6.97923 hours remaining, 210.136719 MB of memory in use. ENERGY: 154000 555.1830 1792.7521 1748.6537 96.7731 -212315.9013 18170.3198 0.0000 0.0000 34360.0619 -155592.1576 297.9883 -189952.2195 -155500.2175 298.6732 -51.4804 -16.4830 561597.9740 9.3294 9.3590 PRESSURE: 155000 38.7162 23.8487 -42.0286 23.8492 244.908 -39.8475 -42.0293 -39.8475 20.6091 GPRESSURE: 155000 52.685 -71.6842 -26.2686 33.5851 269.475 46.8433 -35.4668 -121.274 79.7952 PRESSAVG: 155000 -27.7134 -5.53942 -8.50863 -5.5394 18.2547 18.8598 -8.50861 18.8598 6.63591 GPRESSAVG: 155000 -28.03 -6.12489 -9.24967 -5.46035 18.2195 18.434 -8.10656 19.1935 6.907 TIMING: 155000 CPU: 399.935, 0.002566/step Wall: 399.935, 0.002566/step, 7.0173 hours remaining, 210.136719 MB of memory in use. ENERGY: 155000 581.8471 1771.8197 1744.3303 99.7173 -212382.5066 18367.8672 0.0000 0.0000 34412.5801 -155404.3450 298.4437 -189816.9251 -155312.9286 298.7414 101.4112 133.9851 560632.4391 -0.9409 -0.9679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 WRITING COORDINATES TO DCD FILE MD.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 -40.029 125.332 -21.5716 125.331 -117.82 7.86244 -21.5709 7.86136 -303.567 GPRESSURE: 156000 -49.6621 51.4566 15.6734 207.146 -69.456 61.6689 -77.3375 -56.6019 -239.96 PRESSAVG: 156000 -2.22759 -1.98715 6.03851 -1.98715 18.651 26.7585 6.03852 26.7585 -15.7999 GPRESSAVG: 156000 -2.03011 -1.86054 6.89444 -2.41499 18.4836 26.8351 5.96881 26.5958 -15.9754 TIMING: 156000 CPU: 402.513, 0.00257789/step Wall: 402.513, 0.00257789/step, 7.04908 hours remaining, 210.136719 MB of memory in use. ENERGY: 156000 619.6033 1803.2907 1760.6840 105.4186 -212137.7671 17909.9106 0.0000 0.0000 34367.9428 -155570.9171 298.0566 -189938.8600 -155480.9507 298.5520 -153.8053 -119.6925 561073.7758 0.2078 0.1594 LDB: ============= START OF LOAD BALANCING ============== 406.548 LDB: ============== END OF LOAD BALANCING =============== 406.548 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 406.549 LDB: ============= START OF LOAD BALANCING ============== 406.806 LDB: Largest compute 5788 load 0.020076 is 16.9% of average load 0.118940 LDB: Average compute 0.001337 is 1.1% of average load 0.118940 LDB: TIME 406.81 LOAD: AVG 0.11894 MAX 0.168529 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.527 MB LDB: TIME 406.81 LOAD: AVG 0.11894 MAX 0.168529 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.598 MB LDB: TIME 406.81 LOAD: AVG 0.11894 MAX 0.168529 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.598 MB LDB: ============== END OF LOAD BALANCING =============== 406.812 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 406.817 PRESSURE: 157000 -206.434 76.1915 -47.9773 76.1918 -198.355 -164.971 -47.9771 -164.971 -91.2967 GPRESSURE: 157000 -159.709 68.0404 -49.3937 46.0257 -162.743 -176.433 -21.5164 -74.102 -93.4914 PRESSAVG: 157000 0.968188 20.2234 9.6434 20.2234 -3.98837 4.61978 9.64342 4.61976 7.25433 GPRESSAVG: 157000 0.99423 19.9949 9.00921 20.7374 -4.25808 4.60934 9.67865 4.18683 7.42547 TIMING: 157000 CPU: 405.088, 0.00257537/step Wall: 405.088, 0.00257537/step, 7.04149 hours remaining, 208.070312 MB of memory in use. ENERGY: 157000 607.9516 1780.3818 1715.6981 101.1877 -212002.5696 17820.9820 0.0000 0.0000 34241.7196 -155734.6489 296.9619 -189976.3685 -155643.4917 298.3994 -165.3618 -138.6477 561109.5920 1.4114 1.3872 PRESSURE: 158000 -207.492 -35.5147 72.4362 -35.5154 24.997 -3.01449 72.4354 -3.01603 23.7136 GPRESSURE: 158000 -189.413 -9.89945 113.668 -69.4809 62.0269 38.1274 77.9354 -73.5263 83.809 PRESSAVG: 158000 29.2697 -28.2227 16.8397 -28.2227 -14.6342 14.3786 16.8397 14.3786 -12.9864 GPRESSAVG: 158000 29.1506 -28.4976 16.804 -28.2615 -14.7708 14.5445 17.1058 14.8042 -12.8224 TIMING: 158000 CPU: 407.645, 0.00255682/step Wall: 407.645, 0.00255682/step, 6.99006 hours remaining, 208.335938 MB of memory in use. ENERGY: 158000 614.0954 1814.9428 1768.9519 101.2980 -212562.5887 18386.1721 0.0000 0.0000 34528.0300 -155349.0984 299.4450 -189877.1284 -155257.4234 298.4797 -52.9273 -14.5256 560619.7082 0.5497 0.5192 PRESSURE: 159000 146.742 -118.437 -58.5716 -118.436 293.49 -73.5692 -58.5713 -73.5707 44.6267 GPRESSURE: 159000 194.585 -90.6618 -58.9058 -41.973 350.163 -157.038 -26.2025 -31.8935 49.1167 PRESSAVG: 159000 5.04263 -2.4424 19.4712 -2.44243 31.5457 0.55294 19.4712 0.552948 -30.1636 GPRESSAVG: 159000 5.1778 -2.25803 20.1161 -2.67208 31.8984 0.521595 19.3432 0.653522 -30.3943 TIMING: 159000 CPU: 410.206, 0.00256099/step Wall: 410.206, 0.00256099/step, 7.00076 hours remaining, 208.335938 MB of memory in use. ENERGY: 159000 629.1283 1763.3394 1744.4113 104.1263 -212708.7946 18458.8878 0.0000 0.0000 34435.5134 -155573.3881 298.6426 -190008.9015 -155480.5147 299.1120 161.6194 197.9549 559826.9971 2.1416 2.2273 PRESSURE: 160000 85 56.9339 -75.2818 56.9334 -13.9889 -58.1883 -75.2827 -58.1885 140.144 GPRESSURE: 160000 149.563 29.3371 -55.5199 -7.42238 -1.79634 42.9276 -45.1316 -66.4845 166.818 PRESSAVG: 160000 42.4128 0.335453 -2.98494 0.335497 -22.5256 -20.7421 -2.98494 -20.7421 -16.7008 GPRESSAVG: 160000 42.3699 0.754165 -3.57654 0.126563 -22.8521 -20.9182 -2.79555 -20.8777 -16.4313 TIMING: 160000 CPU: 412.769, 0.0025632/step Wall: 412.769, 0.0025632/step, 7.00608 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: 160000 595.0088 1812.4053 1759.8302 107.2764 -212596.4899 18427.2740 0.0000 0.0000 34377.4961 -155517.1992 298.1395 -189894.6953 -155424.0952 299.2462 70.3852 104.8617 560500.0164 1.0621 1.0288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE MD.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 ============== 416.86 LDB: ============== END OF LOAD BALANCING =============== 416.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 416.862 LDB: ============= START OF LOAD BALANCING ============== 417.118 LDB: Largest compute 5788 load 0.019385 is 16.3% of average load 0.118887 LDB: Average compute 0.001342 is 1.1% of average load 0.118887 LDB: TIME 417.122 LOAD: AVG 0.118887 MAX 0.168623 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.934 MB LDB: TIME 417.122 LOAD: AVG 0.118887 MAX 0.168623 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 417.122 LOAD: AVG 0.118887 MAX 0.168623 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 417.124 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 417.128 PRESSURE: 161000 -80.513 159.664 -38.2863 159.663 147.503 54.328 -38.2872 54.3279 -217.611 GPRESSURE: 161000 -80.6626 166.134 -107.297 85.4773 192.62 6.58039 -95.9299 25.0894 -152.556 PRESSAVG: 161000 13.9864 -12.6286 22.954 -12.6286 -3.41632 -10.863 22.9541 -10.863 -2.77461 GPRESSAVG: 161000 13.9691 -12.7729 23.4276 -12.4998 -3.42336 -10.8062 22.7522 -11.0322 -2.78485 TIMING: 161000 CPU: 415.396, 0.00262719/step Wall: 415.396, 0.00262719/step, 7.18027 hours remaining, 208.222656 MB of memory in use. ENERGY: 161000 637.1715 1777.1161 1752.5674 113.1954 -212379.4553 18266.2056 0.0000 0.0000 34553.4089 -155279.7903 299.6651 -189833.1992 -155193.8830 298.9936 -50.2070 -13.5329 562684.5475 2.5985 2.5870 PRESSURE: 162000 46.2561 13.3819 -19.8174 13.3801 39.5371 66.6673 -19.8171 66.6658 90.0713 GPRESSURE: 162000 26.2274 -7.0663 50.3836 -5.99339 103.33 59.249 -150.719 54.6129 151.809 PRESSAVG: 162000 -1.9475 9.73164 -19.9393 9.73169 -29.2707 7.47406 -19.9393 7.47408 19.7827 GPRESSAVG: 162000 -1.9031 9.77206 -19.7477 9.52668 -29.2497 7.43042 -19.8047 7.7799 19.7342 TIMING: 162000 CPU: 417.949, 0.00255241/step Wall: 417.949, 0.00255241/step, 6.97518 hours remaining, 208.230469 MB of memory in use. ENERGY: 162000 639.3250 1784.4369 1753.7566 91.7453 -212585.5389 18317.6884 0.0000 0.0000 34743.8666 -155254.7200 301.3168 -189998.5866 -155162.1859 299.2891 58.6215 93.7890 560559.5150 -3.8118 -3.8062 PRESSURE: 163000 -182.289 -25.9763 113.157 -25.9757 -118.786 -70.9856 113.158 -70.9865 -192.449 GPRESSURE: 163000 -122.737 -21.9235 92.7445 -49.8309 -125.069 -99.5519 32.9363 -133.666 -140.969 PRESSAVG: 163000 16.512 19.9494 1.11137 19.9495 0.174484 7.21207 1.11137 7.21203 -8.61018 GPRESSAVG: 163000 16.6319 19.8544 0.432714 19.3632 0.172308 6.95084 1.54146 7.02446 -8.51208 TIMING: 163000 CPU: 420.5, 0.00255072/step Wall: 420.5, 0.00255072/step, 6.96985 hours remaining, 208.230469 MB of memory in use. ENERGY: 163000 582.1518 1810.8743 1772.2864 100.4894 -211708.8716 17851.6478 0.0000 0.0000 34414.6917 -155176.7300 298.4621 -189591.4218 -155075.5401 299.8040 -164.5078 -129.5917 562008.2937 2.6921 2.7641 PRESSURE: 164000 -107.461 39.0803 -18.277 39.0807 -3.52925 -122.107 -18.277 -122.106 -227.441 GPRESSURE: 164000 -68.2282 58.2634 -16.388 77.871 22.9323 -98.8758 -28.6316 -78.1355 -197.309 PRESSAVG: 164000 1.41437 -6.16412 22.314 -6.16414 -14.8736 3.3709 22.314 3.37089 5.38629 GPRESSAVG: 164000 1.27962 -6.25711 22.7473 -5.98799 -14.5152 3.76384 21.9084 3.01765 5.26593 TIMING: 164000 CPU: 423.054, 0.00255494/step Wall: 423.054, 0.00255494/step, 6.98066 hours remaining, 208.230469 MB of memory in use. ENERGY: 164000 641.8789 1785.9061 1774.2677 98.6354 -212749.3651 18507.7413 0.0000 0.0000 34744.4746 -155196.4610 301.3221 -189940.9357 -155094.0521 299.5486 -112.8103 -80.8682 563496.3542 -2.6910 -2.6566 LDB: ============= START OF LOAD BALANCING ============== 427.086 LDB: ============== END OF LOAD BALANCING =============== 427.086 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 427.088 LDB: ============= START OF LOAD BALANCING ============== 427.344 LDB: Largest compute 5788 load 0.019433 is 16.3% of average load 0.118939 LDB: Average compute 0.001337 is 1.1% of average load 0.118939 LDB: TIME 427.348 LOAD: AVG 0.118939 MAX 0.166749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.742 MB LDB: TIME 427.348 LOAD: AVG 0.118939 MAX 0.166749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.973 MB LDB: TIME 427.348 LOAD: AVG 0.118939 MAX 0.166749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.973 MB LDB: ============== END OF LOAD BALANCING =============== 427.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 427.354 PRESSURE: 165000 -241.029 -57.4535 30.3039 -57.4523 18.8377 29.2051 30.3032 29.2058 -74.3436 GPRESSURE: 165000 -168.294 -22.1498 99.8334 -76.3302 23.4204 18.777 27.8323 35.6462 -48.4843 PRESSAVG: 165000 -51.0198 0.48712 -15.754 0.487132 11.7804 -4.70245 -15.754 -4.70245 19.8278 GPRESSAVG: 165000 -51.0034 0.0569327 -15.3733 1.13581 11.5379 -5.14835 -15.9812 -4.65325 19.9342 TIMING: 165000 CPU: 425.627, 0.00257205/step Wall: 425.627, 0.00257205/step, 7.02669 hours remaining, 209.371094 MB of memory in use. ENERGY: 165000 593.1603 1788.4552 1755.2841 101.2172 -212260.4061 18194.4220 0.0000 0.0000 34515.3136 -155312.5538 299.3347 -189827.8674 -155216.4497 299.2830 -98.8449 -64.4525 563163.5495 -6.4705 -6.5104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE MD.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 -2.95174 -45.9947 -117.258 -45.9944 -307.456 -134.755 -117.256 -134.754 -261.198 GPRESSURE: 166000 17.8866 -76.9882 -114.693 7.73931 -266.648 -55.9166 -120.418 -181.474 -221.252 PRESSAVG: 166000 -27.6356 -22.5697 -0.401068 -22.5697 24.0756 -8.37859 -0.401053 -8.37857 15.3427 GPRESSAVG: 166000 -27.5993 -22.2808 -0.909075 -22.8278 24.0956 -8.10296 -0.223059 -8.46546 15.0603 TIMING: 166000 CPU: 428.223, 0.00259665/step Wall: 428.223, 0.00259665/step, 7.09319 hours remaining, 209.371094 MB of memory in use. ENERGY: 166000 592.4178 1778.2966 1743.6518 109.2612 -212021.1779 18006.7625 0.0000 0.0000 34351.6999 -155439.0881 297.9158 -189790.7879 -155346.7569 299.0065 -190.5355 -156.6712 562335.6095 3.9276 3.8522 PRESSURE: 167000 -57.9316 138.988 41.3969 138.989 120.464 91.9721 41.3978 91.9727 28.5515 GPRESSURE: 167000 24.0433 59.2674 24.9013 152.992 85.1039 197.654 40.1625 59.6097 83.4515 PRESSAVG: 167000 15.0675 -11.236 -8.23243 -11.2359 -4.2642 -9.83381 -8.23239 -9.83377 1.34021 GPRESSAVG: 167000 15.0046 -11.5934 -8.15128 -10.694 -4.27471 -10.043 -8.03643 -9.87347 1.44964 TIMING: 167000 CPU: 430.786, 0.00256329/step Wall: 430.786, 0.00256329/step, 7.00134 hours remaining, 209.480469 MB of memory in use. ENERGY: 167000 594.8139 1757.8109 1769.0653 105.0427 -212658.5650 18268.9806 0.0000 0.0000 34791.8901 -155370.9614 301.7333 -190162.8515 -155279.9822 298.9675 30.3614 64.1996 559656.6171 4.0479 4.0598 PRESSURE: 168000 170.874 -114.373 9.17986 -114.372 -207.779 143.773 9.18051 143.771 -41.3768 GPRESSURE: 168000 182.66 21.0667 -19.6949 -103.782 -144.858 164.253 62.0026 142.48 -16.7855 PRESSAVG: 168000 27.8764 -2.86588 -20.1807 -2.86586 -21.2286 5.97026 -20.1807 5.97028 13.6384 GPRESSAVG: 168000 28.2518 -2.72473 -20.1883 -3.31628 -21.2643 5.48956 -19.9452 6.46848 13.5423 TIMING: 168000 CPU: 433.35, 0.00256351/step Wall: 433.35, 0.00256351/step, 7.00124 hours remaining, 209.480469 MB of memory in use. ENERGY: 168000 592.8557 1777.5542 1760.9475 97.1646 -212645.9340 18454.8463 0.0000 0.0000 34520.9055 -155441.6603 299.3832 -189962.5658 -155345.8288 299.6592 -26.0941 7.0056 562892.6203 6.7621 6.8433 LDB: ============= START OF LOAD BALANCING ============== 437.384 LDB: ============== END OF LOAD BALANCING =============== 437.384 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 437.386 LDB: ============= START OF LOAD BALANCING ============== 437.644 LDB: Largest compute 5788 load 0.020848 is 17.5% of average load 0.118946 LDB: Average compute 0.001337 is 1.1% of average load 0.118946 LDB: TIME 437.648 LOAD: AVG 0.118946 MAX 0.17087 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.238 MB LDB: TIME 437.648 LOAD: AVG 0.118946 MAX 0.17087 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.371 MB LDB: TIME 437.648 LOAD: AVG 0.118946 MAX 0.17087 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 437.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 437.654 PRESSURE: 169000 184.064 97.7055 -15.6519 97.7061 3.79273 -87.116 -15.6515 -87.116 294.747 GPRESSURE: 169000 138.614 112.744 -13.5013 130.454 88.8948 -105.702 23.3745 -44.1409 345.643 PRESSAVG: 169000 6.48555 30.2814 6.62738 30.2814 -20.8087 -2.0311 6.62739 -2.0311 28.0208 GPRESSAVG: 169000 6.41722 29.8388 6.84257 29.9256 -20.6449 -1.52139 6.647 -2.53189 27.9551 TIMING: 169000 CPU: 435.925, 0.00257467/step Wall: 435.925, 0.00257467/step, 7.03099 hours remaining, 208.238281 MB of memory in use. ENERGY: 169000 594.8132 1759.2342 1777.2402 102.4392 -212539.7821 18584.1936 0.0000 0.0000 34334.0286 -155387.8331 297.7625 -189721.8617 -155290.0181 299.2941 160.8677 191.0506 562250.1094 4.5659 4.5758 WRITING COORDINATES TO DCD FILE MD.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: 170000 -108.195 24.494 -163.602 24.4938 -289.303 -161.939 -163.601 -161.939 -286.542 GPRESSURE: 170000 -81.2129 101.46 -125.135 -21.6034 -206.327 -112.807 -158.346 -193.686 -291.789 PRESSAVG: 170000 -11.4379 -28.6778 -8.12203 -28.6778 -14.526 13.8688 -8.12205 13.8688 26.236 GPRESSAVG: 170000 -11.5744 -28.3374 -8.5672 -28.5874 -14.371 13.9023 -8.18885 13.6316 26.3275 TIMING: 170000 CPU: 438.568, 0.00264288/step Wall: 438.568, 0.00264288/step, 7.21652 hours remaining, 208.441406 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: 170000 577.3650 1816.0788 1733.0157 108.6813 -212149.4691 17842.7644 0.0000 0.0000 34599.9094 -155471.6546 300.0684 -190071.5640 -155373.7059 299.5333 -228.0132 -193.1098 560539.8996 0.0907 0.1274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 PRESSURE: 171000 14.1395 94.179 -28.2072 94.1801 -210.774 43.6428 -28.2054 43.6418 -7.65946 GPRESSURE: 171000 -5.36143 145.395 22.7429 110.832 -114.604 52.8931 -167.948 1.07926 7.81506 PRESSAVG: 171000 -14.9635 -10.1709 -26.798 -10.1709 29.9836 -23.4498 -26.7979 -23.4498 -2.22993 GPRESSAVG: 171000 -14.6458 -10.1264 -26.8084 -10.1538 29.901 -23.4622 -26.8472 -23.4409 -2.57438 TIMING: 171000 CPU: 441.133, 0.00256588/step Wall: 441.133, 0.00256588/step, 7.00557 hours remaining, 208.441406 MB of memory in use. ENERGY: 171000 639.8221 1775.9908 1753.9696 105.5082 -212483.4211 18199.1327 0.0000 0.0000 34461.2128 -155547.7850 298.8655 -190008.9978 -155450.0995 298.7353 -68.0979 -37.3834 562394.3270 4.2634 4.2269 PRESSURE: 172000 -66.658 58.6399 -91.2816 58.6401 87.5416 -9.12663 -91.2804 -9.12851 -345.308 GPRESSURE: 172000 -60.1527 24.5274 -85.3343 0.481911 191.401 -112.823 -57.2679 -36.2176 -339.886 PRESSAVG: 172000 -5.54521 7.56083 4.5165 7.56078 10.8044 40.479 4.51648 40.4791 6.86578 GPRESSAVG: 172000 -5.64437 7.61378 4.78798 7.699 10.4936 40.3219 4.30263 40.5534 7.01945 TIMING: 172000 CPU: 443.693, 0.00255977/step Wall: 443.693, 0.00255977/step, 6.98817 hours remaining, 208.441406 MB of memory in use. ENERGY: 172000 612.2357 1725.6781 1763.6204 104.7159 -212494.0895 18276.2193 0.0000 0.0000 34598.5550 -155413.0651 300.0566 -190011.6201 -155323.8405 298.5801 -108.1414 -69.5457 561840.6507 4.0416 3.9562 LDB: ============= START OF LOAD BALANCING ============== 447.731 LDB: ============== END OF LOAD BALANCING =============== 447.731 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 447.732 LDB: ============= START OF LOAD BALANCING ============== 447.99 LDB: Largest compute 5788 load 0.020726 is 17.4% of average load 0.118811 LDB: Average compute 0.001337 is 1.1% of average load 0.118811 LDB: TIME 447.993 LOAD: AVG 0.118811 MAX 0.170888 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.5 MB LDB: TIME 447.993 LOAD: AVG 0.118811 MAX 0.170888 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: TIME 447.994 LOAD: AVG 0.118811 MAX 0.170888 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: ============== END OF LOAD BALANCING =============== 447.995 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 448 PRESSURE: 173000 -192.464 39.0468 90.4893 39.0468 38.8563 -56.5976 90.4883 -56.5975 119.906 GPRESSURE: 173000 -138.263 -26.3064 161.21 73.0294 36.0328 -101.504 1.30631 2.28001 171.675 PRESSAVG: 173000 -13.2658 -4.50145 -3.30804 -4.50144 39.2735 -17.4843 -3.30806 -17.4843 -20.5745 GPRESSAVG: 173000 -13.7663 -4.64739 -3.12265 -4.56068 39.5405 -17.5264 -3.00797 -17.6004 -20.5199 TIMING: 173000 CPU: 446.269, 0.00257596/step Wall: 446.269, 0.00257596/step, 7.03166 hours remaining, 210.609375 MB of memory in use. ENERGY: 173000 583.0493 1772.0281 1787.2167 96.5043 -212209.1047 18085.3521 0.0000 0.0000 34696.0658 -155188.8884 300.9023 -189884.9542 -155092.5036 299.8376 -11.2338 23.1483 561263.5031 1.8111 1.7514 PRESSURE: 174000 -75.2983 -54.2896 -98.9959 -54.2897 -52.5873 147.458 -98.9958 147.459 98.4557 GPRESSURE: 174000 9.40871 -130.965 0.562815 -19.7853 -4.42333 124.265 -141.942 176.538 66.5582 PRESSAVG: 174000 3.31051 15.1343 27.9534 15.1343 -21.5599 -3.3634 27.9533 -3.36346 32.5164 GPRESSAVG: 174000 3.71618 15.6773 28.1976 14.639 -21.7767 -3.50564 28.0292 -3.14215 32.2758 TIMING: 174000 CPU: 448.828, 0.00255913/step Wall: 448.828, 0.00255913/step, 6.98501 hours remaining, 211.007812 MB of memory in use. ENERGY: 174000 605.2213 1823.5232 1738.7879 104.6608 -212080.8537 18031.3702 0.0000 0.0000 34491.5590 -155285.7314 299.1287 -189777.2904 -155191.1647 299.5606 -9.8100 23.8478 560774.9657 4.7557 4.7384 PRESSURE: 175000 -14.7415 41.5292 -24.6842 41.53 -212.12 -150.057 -24.6844 -150.057 122.431 GPRESSURE: 175000 39.4539 43.1199 3.99171 9.02741 -186.56 -189.125 45.2742 -138.802 136.979 PRESSAVG: 175000 -9.69536 2.8412 15.4762 2.84119 10.1393 -19.0764 15.4763 -19.0765 -0.0306258 GPRESSAVG: 175000 -9.6679 2.45298 15.2312 3.27663 10.0802 -19.0236 15.6824 -19.6184 0.108013 TIMING: 175000 CPU: 451.396, 0.00256741/step Wall: 451.396, 0.00256741/step, 7.00688 hours remaining, 211.007812 MB of memory in use. ENERGY: 175000 630.2687 1796.7716 1724.5340 101.6242 -212428.4533 18392.5349 0.0000 0.0000 34543.0110 -155239.7090 299.5749 -189782.7200 -155149.2261 299.6712 -34.8102 -3.3756 563018.6039 0.1378 0.1734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 WRITING COORDINATES TO DCD FILE MD.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 51.4369 -5.22679 -154.588 -5.22648 1.29908 58.7322 -154.588 58.7309 -224.937 GPRESSURE: 176000 91.1908 2.14374 -102.247 -5.33416 11.1818 62.736 -196.02 94.2674 -169.002 PRESSAVG: 176000 7.68375 12.0158 2.87107 12.0157 -4.91029 -8.77968 2.87108 -8.77966 1.18082 GPRESSAVG: 176000 7.70082 12.7641 2.59699 12.0205 -4.81453 -9.12917 2.67541 -8.45955 1.24428 TIMING: 176000 CPU: 454.039, 0.00264369/step Wall: 454.039, 0.00264369/step, 7.21434 hours remaining, 211.007812 MB of memory in use. ENERGY: 176000 584.2672 1775.6744 1762.4408 111.5739 -211960.7558 18201.8512 0.0000 0.0000 34553.9482 -154971.0001 299.6698 -189524.9484 -154887.5576 300.1023 -57.4004 -22.2099 563934.1413 1.3181 1.3769 LDB: ============= START OF LOAD BALANCING ============== 458.073 LDB: ============== END OF LOAD BALANCING =============== 458.074 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 458.075 LDB: ============= START OF LOAD BALANCING ============== 458.331 LDB: Largest compute 5788 load 0.019321 is 16.2% of average load 0.118933 LDB: Average compute 0.001340 is 1.1% of average load 0.118933 LDB: TIME 458.334 LOAD: AVG 0.118933 MAX 0.167581 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.809 MB LDB: TIME 458.335 LOAD: AVG 0.118933 MAX 0.167581 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.809 MB LDB: TIME 458.335 LOAD: AVG 0.118933 MAX 0.167581 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.809 MB LDB: ============== END OF LOAD BALANCING =============== 458.337 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 458.341 PRESSURE: 177000 -81.8843 64.3792 -30.5253 64.3781 59.5558 13.6416 -30.5249 13.6426 -133.881 GPRESSURE: 177000 -25.0639 22.7924 -40.2917 80.4301 114.909 -97.1418 -19.9686 -1.98812 -156.742 PRESSAVG: 177000 -29.3577 30.741 -12.675 30.741 -2.72992 -11.1859 -12.675 -11.1858 40.1551 GPRESSAVG: 177000 -29.37 30.4893 -12.3293 30.5821 -2.70561 -11.1943 -12.6613 -11.2912 40.3106 TIMING: 177000 CPU: 456.613, 0.00257336/step Wall: 456.613, 0.00257336/step, 7.02169 hours remaining, 210.765625 MB of memory in use. ENERGY: 177000 564.1294 1771.9136 1758.6783 96.6602 -211699.5867 18059.4372 0.0000 0.0000 34528.1303 -154920.6378 299.4459 -189448.7681 -154828.1605 300.7354 -52.0699 -22.2990 562615.7222 2.6891 2.7450 PRESSURE: 178000 -101.87 -18.4568 39.8191 -18.4571 -517.668 89.7848 39.8197 89.7836 -429.002 GPRESSURE: 178000 -43.3029 -102.157 58.6984 110.932 -476.173 70.3014 -11.7979 156.823 -422.99 PRESSAVG: 178000 -2.10989 -9.68751 4.82042 -9.68748 29.557 -14.2457 4.82041 -14.2458 -19.6387 GPRESSAVG: 178000 -2.11598 -9.92768 4.55923 -9.36828 29.5729 -13.9548 4.50562 -14.2903 -19.4963 TIMING: 178000 CPU: 459.18, 0.00256681/step Wall: 459.18, 0.00256681/step, 7.00312 hours remaining, 210.976562 MB of memory in use. ENERGY: 178000 634.4449 1757.3035 1732.6699 98.6210 -211570.0067 17826.0676 0.0000 0.0000 34552.6706 -154968.2293 299.6587 -189520.8999 -154878.6076 300.1102 -349.5132 -314.1554 563956.2657 2.6028 2.6535 PRESSURE: 179000 54.3281 -7.53076 85.8606 -7.52905 -212.286 -155.156 85.861 -155.155 93.4872 GPRESSURE: 179000 130.003 -8.02622 36.3786 -30.4691 -176.638 -69.7754 98.4574 -143.92 90.4882 PRESSAVG: 179000 36.3437 -40.7927 10.9232 -40.7927 -41.6951 14.2298 10.9232 14.2298 6.22309 GPRESSAVG: 179000 36.5646 -40.7865 11.1567 -40.8947 -41.6643 14.0784 11.3177 14.4159 6.11695 TIMING: 179000 CPU: 461.747, 0.00256793/step Wall: 461.747, 0.00256793/step, 7.00546 hours remaining, 210.976562 MB of memory in use. ENERGY: 179000 585.5788 1806.1054 1748.9186 110.5250 -212162.7074 18076.8212 0.0000 0.0000 34402.7495 -155432.0089 298.3585 -189834.7584 -155334.2101 300.3409 -21.4901 14.6178 561213.9398 0.2906 0.3391 PRESSURE: 180000 -255.584 -224.489 21.9306 -224.49 131.405 60.2728 21.9306 60.2738 -82.2802 GPRESSURE: 180000 -234.159 -197.137 -11.6133 -233.846 196.147 49.4784 -5.71626 15.7582 -75.2464 PRESSAVG: 180000 13.5263 -13.07 22.541 -13.07 13.0953 -2.10521 22.5409 -2.1053 -4.76808 GPRESSAVG: 180000 13.6446 -12.8254 22.2859 -13.4125 13.1665 -1.99835 22.6152 -2.28569 -5.02166 TIMING: 180000 CPU: 464.318, 0.00257029/step Wall: 464.318, 0.00257029/step, 7.01117 hours remaining, 210.976562 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: 180000 606.1731 1838.6948 1726.6296 101.2381 -212120.5783 18186.4855 0.0000 0.0000 34460.6263 -155200.7309 298.8604 -189661.3572 -155108.8773 299.1750 -68.8199 -37.7529 561354.6757 7.2845 7.2631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 468.39 LDB: ============== END OF LOAD BALANCING =============== 468.391 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 468.392 LDB: ============= START OF LOAD BALANCING ============== 468.648 LDB: Largest compute 5788 load 0.019775 is 16.6% of average load 0.118938 LDB: Average compute 0.001341 is 1.1% of average load 0.118938 LDB: TIME 468.651 LOAD: AVG 0.118938 MAX 0.167468 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.449 MB LDB: TIME 468.652 LOAD: AVG 0.118938 MAX 0.167468 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: TIME 468.652 LOAD: AVG 0.118938 MAX 0.167468 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: ============== END OF LOAD BALANCING =============== 468.654 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 468.658 PRESSURE: 181000 -134.485 26.3715 8.86772 26.3716 -74.1704 -203.682 8.86606 -203.68 -0.211233 GPRESSURE: 181000 -85.5455 86.8952 0.0969752 -1.09564 -48.7426 -171.789 56.9212 -244.982 26.9626 PRESSAVG: 181000 -10.2302 -38.246 4.77449 -38.246 -14.1566 11.0186 4.7745 11.0185 18.4023 GPRESSAVG: 181000 -10.4354 -38.7502 5.16252 -37.9697 -13.8849 11.3843 4.31361 10.7213 18.5318 TIMING: 181000 CPU: 466.927, 0.00260911/step Wall: 466.927, 0.00260911/step, 7.11635 hours remaining, 209.156250 MB of memory in use. ENERGY: 181000 567.0579 1799.9650 1750.2834 97.3939 -212297.8219 18267.4425 0.0000 0.0000 34479.8368 -155335.8424 299.0270 -189815.6792 -155243.2150 299.6887 -69.6222 -35.7752 562459.3670 -1.9949 -1.9295 PRESSURE: 182000 4.51249 18.6879 87.0818 18.6886 26.8511 -29.71 87.0814 -29.7094 -86.4883 GPRESSURE: 182000 -45.6294 67.6366 143.943 21.9762 81.8022 -107.899 39.4061 -52.2415 11.5942 PRESSAVG: 182000 -13.7569 15.2576 14.2513 15.2576 -0.982111 2.29663 14.2513 2.29662 8.25848 GPRESSAVG: 182000 -13.7196 15.3031 13.9702 15.608 -0.950444 2.03918 14.706 2.36657 8.35876 TIMING: 182000 CPU: 469.482, 0.002555/step Wall: 469.482, 0.002555/step, 6.96806 hours remaining, 209.398438 MB of memory in use. ENERGY: 182000 610.0660 1749.6346 1755.8299 109.0716 -212555.3455 18322.5240 0.0000 0.0000 34454.1361 -155554.0833 298.8041 -190008.2194 -155455.7114 298.9654 -18.3749 15.9223 560503.6809 -2.1602 -2.1038 PRESSURE: 183000 -154.616 61.2602 -13.4768 61.259 -240.113 -11.862 -13.4774 -11.8604 -106.716 GPRESSURE: 183000 -116.662 44.293 -69.2832 56.5304 -231.151 -39.3924 -28.2514 34.5664 -62.3065 PRESSAVG: 183000 -3.0494 -1.69981 -14.1324 -1.69979 17.914 -7.03832 -14.1324 -7.0383 -19.9448 GPRESSAVG: 183000 -3.06198 -1.22749 -13.7941 -2.21642 18.1051 -7.1187 -14.7291 -6.73515 -20.2293 TIMING: 183000 CPU: 472.045, 0.00256335/step Wall: 472.045, 0.00256335/step, 6.99011 hours remaining, 209.398438 MB of memory in use. ENERGY: 183000 643.8724 1775.6727 1737.4209 101.3507 -212368.9042 18114.8347 0.0000 0.0000 34628.8404 -155366.9124 300.3193 -189995.7528 -155275.7028 299.3226 -167.1482 -136.7066 562694.2377 -1.6934 -1.7287 PRESSURE: 184000 64.955 78.3259 -16.1474 78.3238 181.97 49.9652 -16.1477 49.9657 75.9256 GPRESSURE: 184000 99.0566 172.354 -37.0339 43.7653 190.05 73.8397 -74.0137 -49.2218 139.083 PRESSAVG: 184000 6.02201 -41.4591 -10.4343 -41.4591 -10.9059 12.5991 -10.4343 12.5991 13.2639 GPRESSAVG: 184000 5.82617 -41.8979 -10.5362 -40.8871 -11.1154 12.8451 -10.0888 12.3266 13.5161 TIMING: 184000 CPU: 474.615, 0.00256928/step Wall: 474.615, 0.00256928/step, 7.00557 hours remaining, 209.398438 MB of memory in use. ENERGY: 184000 602.4647 1822.7111 1731.2830 111.0724 -212190.9804 18353.5592 0.0000 0.0000 34456.0486 -155113.8415 298.8207 -189569.8901 -155022.9324 299.3752 107.6169 142.7298 562002.3518 2.7933 2.7423 LDB: ============= START OF LOAD BALANCING ============== 478.652 LDB: ============== END OF LOAD BALANCING =============== 478.652 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 478.654 LDB: ============= START OF LOAD BALANCING ============== 478.911 LDB: Largest compute 5787 load 0.019178 is 16.1% of average load 0.118839 LDB: Average compute 0.001340 is 1.1% of average load 0.118839 LDB: TIME 478.915 LOAD: AVG 0.118839 MAX 0.168946 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.137 MB LDB: TIME 478.915 LOAD: AVG 0.118839 MAX 0.168946 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: TIME 478.915 LOAD: AVG 0.118839 MAX 0.168946 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: ============== END OF LOAD BALANCING =============== 478.917 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 478.922 PRESSURE: 185000 -205.455 124.347 -156.679 124.348 -31.1437 1.02431 -156.679 1.02495 -83.2405 GPRESSURE: 185000 -134.828 140.561 -190.759 87.5723 -39.7869 5.33785 -43.7418 -62.7637 -45.7248 PRESSAVG: 185000 -12.3522 4.72983 -14.2296 4.72986 -5.17451 -11.6689 -14.2296 -11.6689 19.1504 GPRESSAVG: 185000 -12.2621 4.34345 -14.2877 4.59564 -5.09048 -11.5385 -14.2055 -11.6489 19.0152 TIMING: 185000 CPU: 477.194, 0.00257921/step Wall: 477.194, 0.00257921/step, 7.03193 hours remaining, 207.617188 MB of memory in use. ENERGY: 185000 568.8295 1792.3479 1736.0125 104.3660 -212113.5871 18121.1830 0.0000 0.0000 34922.6269 -154868.2213 302.8671 -189790.8482 -154769.9860 300.1919 -106.6130 -73.4465 561844.1569 0.5412 0.5542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING COORDINATES TO DCD FILE MD.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 76.5177 -2.40178 -9.40568 -2.40248 -168.228 46.7999 -9.40729 46.8002 115.451 GPRESSURE: 186000 135.314 30.3385 15.2344 22.6123 -171.391 79.3257 -56.5861 10.8958 162.139 PRESSAVG: 186000 12.1505 0.343381 0.798053 0.343405 -19.294 -0.405456 0.798066 -0.405485 -1.99656 GPRESSAVG: 186000 12.1965 1.01529 1.1632 0.0078117 -19.2031 -0.50043 0.838991 -0.0945217 -1.97528 TIMING: 186000 CPU: 479.827, 0.00263289/step Wall: 479.827, 0.00263289/step, 7.17755 hours remaining, 207.816406 MB of memory in use. ENERGY: 186000 577.4574 1719.5289 1750.9189 108.0041 -212260.0353 18331.7470 0.0000 0.0000 34507.4461 -155264.9328 299.2665 -189772.3790 -155162.1741 300.5050 7.9135 42.0207 561770.4935 -3.0467 -2.9940 PRESSURE: 187000 46.2888 81.5423 -0.547599 81.5422 -282.882 -31.4709 -0.547515 -31.4701 -44.2142 GPRESSURE: 187000 43.7449 72.4367 -2.23518 90.3826 -194.074 -27.9326 44.5283 35.3734 -26.8207 PRESSAVG: 187000 -21.8916 3.86673 8.54138 3.86674 -15.2873 -9.35544 8.54139 -9.35545 21.69 GPRESSAVG: 187000 -21.9173 3.7987 8.56205 4.23561 -14.9649 -9.13619 8.48138 -9.63429 21.5085 TIMING: 187000 CPU: 482.394, 0.00256785/step Wall: 482.394, 0.00256785/step, 6.99953 hours remaining, 207.816406 MB of memory in use. ENERGY: 187000 576.1314 1738.1542 1730.4376 105.2423 -212072.4767 18056.0561 0.0000 0.0000 34607.8071 -155258.6480 300.1369 -189866.4552 -155166.2687 299.4231 -93.6024 -59.0501 561785.4755 -5.1630 -5.1246 PRESSURE: 188000 61.2159 -79.4676 87.8295 -79.4682 108.19 -90.3625 87.83 -90.3621 -103.575 GPRESSURE: 188000 64.904 -129.963 73.346 -19.9618 161.515 -109.78 88.9593 10.3669 -57.1812 PRESSAVG: 188000 24.4176 10.995 12.2679 10.995 0.0620392 -0.807408 12.2679 -0.807379 -9.44436 GPRESSAVG: 188000 24.5663 10.7901 12.492 11.2258 -0.0866996 -1.02132 12.1661 -0.972262 -9.27831 TIMING: 188000 CPU: 484.96, 0.00256528/step Wall: 484.96, 0.00256528/step, 6.9918 hours remaining, 207.816406 MB of memory in use. ENERGY: 188000 625.9360 1727.1959 1733.8667 87.5551 -212222.6393 18181.9783 0.0000 0.0000 34553.8530 -155312.2544 299.6689 -189866.1074 -155214.9608 299.7381 21.9436 56.4127 561238.6074 5.0118 5.0671 LDB: ============= START OF LOAD BALANCING ============== 488.996 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 488.996 LDB: =============== DONE WITH MIGRATION ================ 488.997 LDB: ============= START OF LOAD BALANCING ============== 489.255 LDB: Largest compute 5787 load 0.020162 is 16.9% of average load 0.118960 LDB: Average compute 0.001341 is 1.1% of average load 0.118960 LDB: TIME 489.259 LOAD: AVG 0.11896 MAX 0.172608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.641 MB LDB: TIME 489.259 LOAD: AVG 0.11896 MAX 0.172608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.641 MB LDB: TIME 489.259 LOAD: AVG 0.11896 MAX 0.172608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 489.261 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 489.265 PRESSURE: 189000 73.7171 29.415 40.1971 29.415 -87.2999 143.61 40.1971 143.61 181.017 GPRESSURE: 189000 109.869 7.29008 -30.3333 13.6028 -48.333 160.149 -19.0468 130.361 210.131 PRESSAVG: 189000 2.73833 -16.2969 24.4597 -16.2969 19.429 10.305 24.4597 10.305 -1.55406 GPRESSAVG: 189000 2.46352 -15.9651 24.0884 -16.6423 19.6047 10.4777 24.35 10.1821 -1.54412 TIMING: 189000 CPU: 487.537, 0.00257692/step Wall: 487.537, 0.00257692/step, 7.02284 hours remaining, 209.156250 MB of memory in use. ENERGY: 189000 615.2947 1762.9733 1764.1905 106.6163 -212227.9911 18426.5412 0.0000 0.0000 34575.5936 -154976.7816 299.8575 -189552.3751 -154879.0194 299.1653 55.8114 90.5559 562610.3849 6.8711 6.8414 PRESSURE: 190000 -109.386 158.972 -42.3618 158.972 -30.5513 -51.346 -42.3621 -51.3461 -142.778 GPRESSURE: 190000 -45.2375 154.119 -61.9777 149.368 -17.5302 -35.6356 -75.889 -49.1228 -118.986 PRESSAVG: 190000 35.7253 15.7387 20.1595 15.7387 1.05346 16.3979 20.1595 16.3978 -41.396 GPRESSAVG: 190000 36.3857 15.3367 20.1663 16.5799 0.823947 16.4978 20.2554 16.3602 -41.5184 TIMING: 190000 CPU: 490.104, 0.00256742/step Wall: 490.104, 0.00256742/step, 6.99622 hours remaining, 209.632812 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: 190000 574.3116 1723.1245 1768.0701 105.0415 -211883.6917 18098.6811 0.0000 0.0000 34442.2448 -155172.2181 298.7010 -189614.4629 -155073.6437 299.4968 -94.2383 -60.5847 563571.6156 -1.5391 -1.4363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE MD.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 -37.052 80.3966 -116.533 80.3966 41.7221 90.9441 -116.534 90.9441 71.0727 GPRESSURE: 191000 56.5264 -32.068 -63.9776 84.3759 17.8849 26.6379 -189.858 22.7876 107.98 PRESSAVG: 191000 14.8804 -4.37193 18.1465 -4.37195 -25.335 38.0134 18.1465 38.0134 10.1293 GPRESSAVG: 191000 14.5051 -3.9801 17.6286 -4.99227 -25.0012 38.0893 18.0784 37.9108 10.2942 TIMING: 191000 CPU: 492.734, 0.00262962/step Wall: 492.734, 0.00262962/step, 7.16497 hours remaining, 209.632812 MB of memory in use. ENERGY: 191000 632.5393 1764.9962 1756.5598 105.4179 -212231.9164 18326.7068 0.0000 0.0000 34875.5454 -154770.1510 302.4588 -189645.6964 -154680.3806 300.2199 25.2476 60.7971 562370.0094 -0.1084 -0.0673 PRESSURE: 192000 -144.81 -2.08429 189.851 -2.0837 -128.303 144.732 189.851 144.732 -147.598 GPRESSURE: 192000 -145.934 53.4162 187.793 29.9231 -99.2412 131.802 76.9012 156.877 -86.4107 PRESSAVG: 192000 -7.44537 -25.4311 41.9069 -25.4311 -20.337 -5.32316 41.907 -5.32318 7.64913 GPRESSAVG: 192000 -7.14822 -25.5119 42.1284 -25.3612 -20.4166 -5.39209 42.0365 -5.44233 7.25929 TIMING: 192000 CPU: 495.305, 0.00257109/step Wall: 495.305, 0.00257109/step, 7.00478 hours remaining, 209.632812 MB of memory in use. ENERGY: 192000 587.4813 1813.3494 1759.8158 103.2892 -212436.6334 18287.8692 0.0000 0.0000 34540.2491 -155344.5795 299.5510 -189884.8285 -155245.4685 300.0393 -140.2370 -110.5286 563989.5372 -6.7111 -6.7685 LDB: ============= START OF LOAD BALANCING ============== 499.34 LDB: ============== END OF LOAD BALANCING =============== 499.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 499.342 LDB: ============= START OF LOAD BALANCING ============== 499.599 LDB: Largest compute 5787 load 0.021481 is 18.1% of average load 0.118872 LDB: Average compute 0.001338 is 1.1% of average load 0.118872 LDB: TIME 499.602 LOAD: AVG 0.118872 MAX 0.168726 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.055 MB LDB: TIME 499.602 LOAD: AVG 0.118872 MAX 0.168726 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.055 MB LDB: TIME 499.602 LOAD: AVG 0.118872 MAX 0.168726 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 499.604 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 499.609 PRESSURE: 193000 -85.753 -104.619 -119.022 -104.62 -150.467 27.0219 -119.022 27.0224 -85.3559 GPRESSURE: 193000 -75.4239 -47.8115 -93.7566 -9.15845 -157.628 9.82909 -187.679 75.6653 1.59951 PRESSAVG: 193000 8.97091 -22.488 28.2622 -22.4879 -22.8161 -17.6668 28.2622 -17.6668 7.42318 GPRESSAVG: 193000 8.63575 -22.4953 28.2455 -22.3239 -22.8945 -17.6307 28.128 -17.1317 7.552 TIMING: 193000 CPU: 497.881, 0.00257662/step Wall: 497.881, 0.00257662/step, 7.01915 hours remaining, 209.683594 MB of memory in use. ENERGY: 193000 641.7550 1768.0538 1766.5874 99.6283 -212135.0731 18056.0850 0.0000 0.0000 34298.7275 -155504.2361 297.4564 -189802.9636 -155412.6752 299.0474 -107.1919 -77.1508 562809.3363 -2.1407 -2.2356 PRESSURE: 194000 137.741 132.006 21.5015 132.006 47.414 59.0417 21.5015 59.0412 328.46 GPRESSURE: 194000 136.507 163.658 13.6245 137.077 111.344 157.286 42.1068 7.58822 376.761 PRESSAVG: 194000 25.0395 14.7921 -22.4428 14.7921 -41.4287 -19.5342 -22.4429 -19.5342 4.17278 GPRESSAVG: 194000 25.0285 14.7845 -22.4931 14.6825 -41.5168 -19.7159 -22.311 -19.8554 3.97192 TIMING: 194000 CPU: 500.45, 0.00256908/step Wall: 500.45, 0.00256908/step, 6.99788 hours remaining, 209.683594 MB of memory in use. ENERGY: 194000 611.3135 1790.3868 1769.9643 87.5985 -212492.5840 18475.2878 0.0000 0.0000 34486.3213 -155271.7117 299.0833 -189758.0330 -155180.6956 298.4215 171.2050 208.2037 560474.2732 -4.0721 -4.1721 PRESSURE: 195000 144.714 -26.2505 61.9282 -26.2514 -149.948 38.315 61.9268 38.3144 -69.8998 GPRESSURE: 195000 150.077 37.2945 46.8812 -29.8717 -115.598 7.06448 97.7011 41.508 -21.5986 PRESSAVG: 195000 16.9375 4.76056 9.98535 4.76049 -28.7477 5.03646 9.98533 5.03647 32.1988 GPRESSAVG: 195000 16.908 4.85518 10.0455 5.12983 -28.8409 4.85288 9.57889 5.23102 32.4566 TIMING: 195000 CPU: 503.023, 0.00257215/step Wall: 503.023, 0.00257215/step, 7.00555 hours remaining, 209.683594 MB of memory in use. ENERGY: 195000 595.2650 1777.6089 1765.8393 100.0844 -212404.1178 18123.0242 0.0000 0.0000 34690.9665 -155351.3295 300.8581 -190042.2960 -155259.1157 299.0317 -25.0444 4.2934 561265.5981 6.7962 6.8412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 WRITING COORDINATES TO DCD FILE MD.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 -105.239 -110.234 -50.609 -110.233 -153.429 25.7455 -50.6091 25.7453 -68.1366 GPRESSURE: 196000 -26.9568 -145.037 -81.8835 -129.612 -100.403 40.8011 -17.8526 6.35681 -102.036 PRESSAVG: 196000 -13.4615 -13.5556 -9.70603 -13.5555 19.1198 12.6394 -9.70602 12.6393 -8.84837 GPRESSAVG: 196000 -13.5386 -14.1036 -9.51523 -13.6 19.2548 12.941 -9.70682 12.6611 -9.00864 TIMING: 196000 CPU: 505.635, 0.00261228/step Wall: 505.635, 0.00261228/step, 7.11411 hours remaining, 209.683594 MB of memory in use. ENERGY: 196000 612.1261 1802.1526 1734.9863 102.2621 -212063.2829 18228.2413 0.0000 0.0000 34586.7499 -154996.7647 299.9542 -189583.5146 -154900.2152 299.7679 -108.9347 -76.4650 563346.5769 -1.0634 -1.0975 LDB: ============= START OF LOAD BALANCING ============== 509.67 LDB: ============== END OF LOAD BALANCING =============== 509.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 509.671 LDB: ============= START OF LOAD BALANCING ============== 509.928 LDB: Largest compute 5787 load 0.021644 is 18.2% of average load 0.118897 LDB: Average compute 0.001337 is 1.1% of average load 0.118897 LDB: TIME 509.932 LOAD: AVG 0.118897 MAX 0.169827 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.203 MB LDB: TIME 509.932 LOAD: AVG 0.118897 MAX 0.169827 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.203 MB LDB: TIME 509.932 LOAD: AVG 0.118897 MAX 0.169827 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 509.934 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 509.938 PRESSURE: 197000 -280.493 29.22 -37.6028 29.2192 143.058 173.349 -37.6027 173.349 -133.127 GPRESSURE: 197000 -236.661 -9.93118 -29.5556 35.8754 154.798 125.555 93.2924 164.51 -79.1719 PRESSAVG: 197000 -18.7097 -4.6347 28.9716 -4.63468 9.35592 7.40523 28.9716 7.40527 6.84113 GPRESSAVG: 197000 -18.6273 -4.5848 29.0508 -4.4916 9.58131 6.9104 28.7944 7.36677 6.70199 TIMING: 197000 CPU: 508.215, 0.00257979/step Wall: 508.215, 0.00257979/step, 7.0249 hours remaining, 209.136719 MB of memory in use. ENERGY: 197000 605.5038 1796.1519 1772.6618 119.6058 -212248.0939 18212.8349 0.0000 0.0000 34379.8441 -155361.4915 298.1598 -189741.3356 -155273.2375 300.4257 -90.1870 -53.6785 562244.2820 -0.8376 -0.7813 PRESSURE: 198000 14.7156 156.95 87.893 156.95 -172.312 47.7808 87.8934 47.7803 93.9573 GPRESSURE: 198000 45.641 166.044 187.392 162.118 -102.892 90.7688 99.4704 6.65228 85.3703 PRESSAVG: 198000 0.357318 -11.3515 62.3479 -11.3515 -3.23355 7.18678 62.3478 7.1868 -7.85055 GPRESSAVG: 198000 0.404415 -11.0887 62.4268 -11.2984 -3.53683 7.74323 62.6028 6.92443 -7.73326 TIMING: 198000 CPU: 510.788, 0.00257344/step Wall: 510.788, 0.00257344/step, 7.00691 hours remaining, 209.136719 MB of memory in use. ENERGY: 198000 637.6339 1801.3529 1767.0561 85.3575 -212302.9604 18216.2489 0.0000 0.0000 34579.6362 -155215.6749 299.8925 -189795.3111 -155124.9994 299.3294 -21.2132 9.3732 561487.4006 -3.5756 -3.6219 PRESSURE: 199000 24.5789 -217.576 180.636 -217.577 -37.7144 41.7455 180.635 41.745 40.6309 GPRESSURE: 199000 48.334 -208.851 156.802 -216.718 -7.79799 27.2962 186.324 91.2108 82.3007 PRESSAVG: 199000 17.331 -8.46647 3.18724 -8.46646 -11.4611 15.2227 3.18725 15.2227 -16.6366 GPRESSAVG: 199000 17.3002 -8.60517 2.67354 -8.42223 -11.3332 15.1401 3.15146 14.9997 -16.4366 TIMING: 199000 CPU: 513.352, 0.00256341/step Wall: 513.352, 0.00256341/step, 6.97889 hours remaining, 209.203125 MB of memory in use. ENERGY: 199000 587.1891 1805.5348 1764.7995 100.6486 -212288.5039 18246.4605 0.0000 0.0000 34628.0763 -155155.7951 300.3126 -189783.8714 -155076.6185 299.1912 9.1651 40.9456 562592.4907 -3.5889 -3.4899 PRESSURE: 200000 -104.585 -84.0688 -8.96511 -84.0704 82.356 -17.8805 -8.96543 -17.8797 152.309 GPRESSURE: 200000 21.5324 -7.78846 21.7645 -54.9352 86.24 15.9014 -105.294 -17.6665 111.736 PRESSAVG: 200000 -5.78229 -29.8613 21.2373 -29.8613 1.10333 -9.74621 21.2373 -9.7462 20.9945 GPRESSAVG: 200000 -5.69456 -29.659 21.0784 -29.7656 1.0192 -10.5088 20.9973 -9.02292 21.1044 TIMING: 200000 CPU: 515.914, 0.00256278/step Wall: 515.914, 0.00256278/step, 6.97647 hours remaining, 209.203125 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: 200000 620.0791 1786.0750 1752.0346 105.5904 -212295.6325 18271.6304 0.0000 0.0000 34444.8088 -155315.4143 298.7232 -189760.2231 -155218.3407 299.4518 43.3598 73.1695 561874.2843 5.4385 5.4764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE MD.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 ============== 519.965 LDB: ============== END OF LOAD BALANCING =============== 519.966 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 519.967 LDB: ============= START OF LOAD BALANCING ============== 520.225 LDB: Largest compute 5787 load 0.020745 is 17.4% of average load 0.119021 LDB: Average compute 0.001334 is 1.1% of average load 0.119021 LDB: TIME 520.229 LOAD: AVG 0.119021 MAX 0.173353 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 520.229 LOAD: AVG 0.119021 MAX 0.173353 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 520.229 LOAD: AVG 0.119021 MAX 0.173353 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 520.231 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 520.236 PRESSURE: 201000 -187.592 51.5487 -5.91886 51.5484 -386.036 -135.371 -5.91938 -135.369 -137.767 GPRESSURE: 201000 -91.6823 74.6893 44.1319 -17.9294 -368.176 -119.104 6.94233 -100.056 -134.9 PRESSAVG: 201000 -16.2878 16.1051 -14.7118 16.1051 18.7746 31.2176 -14.7118 31.2176 6.48505 GPRESSAVG: 201000 -16.2527 16.0116 -14.2332 16.2185 18.7749 31.8546 -14.4546 30.8647 6.25944 TIMING: 201000 CPU: 518.514, 0.00259983/step Wall: 518.514, 0.00259983/step, 7.0766 hours remaining, 208.933594 MB of memory in use. ENERGY: 201000 603.6685 1754.9101 1776.6879 94.5592 -211569.8486 17712.7259 0.0000 0.0000 34647.0574 -154980.2396 300.4772 -189627.2970 -154888.5708 299.5110 -237.1315 -198.2526 563931.7354 2.9906 2.9272 PRESSURE: 202000 260.386 -73.3815 -42.7243 -73.3818 341.296 73.4081 -42.7253 73.4082 377.602 GPRESSURE: 202000 277.465 -59.5874 -76.859 -31.7688 345.777 72.2403 23.5249 82.1393 447.751 PRESSAVG: 202000 50.1708 30.5163 8.11427 30.5163 -27.3509 -10.428 8.1143 -10.428 -15.8809 GPRESSAVG: 202000 50.1847 30.348 7.75398 30.5128 -27.2979 -10.698 8.3112 -10.3899 -15.9117 TIMING: 202000 CPU: 521.077, 0.00256298/step Wall: 521.077, 0.00256298/step, 6.97559 hours remaining, 208.933594 MB of memory in use. ENERGY: 202000 585.3260 1784.7240 1716.8095 103.9556 -212276.0381 18613.9974 0.0000 0.0000 34636.3663 -154834.8594 300.3845 -189471.2256 -154739.8860 300.2454 326.4280 356.9980 562453.3426 2.3130 2.3250 PRESSURE: 203000 64.9152 -60.7281 67.9366 -60.7285 -77.4819 84.8126 67.9357 84.8127 -56.0804 GPRESSURE: 203000 51.5172 90.4109 118.396 -77.0046 8.25152 53.0837 47.4378 86.7648 -18.4453 PRESSAVG: 203000 -13.4106 -5.92999 -8.77758 -5.93002 7.31794 5.98143 -8.77756 5.98147 15.775 GPRESSAVG: 203000 -13.3254 -5.78565 -8.32958 -6.16298 7.11699 6.32055 -8.81706 5.80954 15.935 TIMING: 203000 CPU: 523.633, 0.00255554/step Wall: 523.633, 0.00255554/step, 6.95461 hours remaining, 208.933594 MB of memory in use. ENERGY: 203000 575.9076 1823.9605 1724.1846 103.1925 -212161.7100 18023.7778 0.0000 0.0000 34416.9732 -155493.7138 298.4818 -189910.6870 -155406.6172 299.9647 -22.8824 13.7745 559788.9792 3.2275 3.2422 PRESSURE: 204000 135.195 -43.8933 -104.066 -43.8933 88.7095 -18.6331 -104.066 -18.6321 -257.483 GPRESSURE: 204000 193.598 -10.5365 -26.0686 0.247072 111.738 -40.9975 -135.471 -94.5381 -236.498 PRESSAVG: 204000 -29.4433 5.73054 -3.90821 5.73056 -15.106 4.07581 -3.90819 4.07585 32.2128 GPRESSAVG: 204000 -29.404 5.59199 -4.43695 6.12979 -15.0043 3.61867 -4.00827 4.14717 32.2161 TIMING: 204000 CPU: 526.192, 0.00255953/step Wall: 526.192, 0.00255953/step, 6.96476 hours remaining, 208.933594 MB of memory in use. ENERGY: 204000 619.2409 1752.5122 1770.0694 90.5859 -212249.8786 18263.7005 0.0000 0.0000 34449.9971 -155303.7726 298.7682 -189753.7697 -155217.0915 298.7812 -11.1927 22.9455 560787.6334 -4.1122 -4.0640 LDB: ============= START OF LOAD BALANCING ============== 530.228 LDB: ============== END OF LOAD BALANCING =============== 530.228 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 530.23 LDB: ============= START OF LOAD BALANCING ============== 530.487 LDB: Largest compute 5787 load 0.019861 is 16.7% of average load 0.118991 LDB: Average compute 0.001337 is 1.1% of average load 0.118991 LDB: TIME 530.491 LOAD: AVG 0.118991 MAX 0.171149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.77 MB LDB: TIME 530.491 LOAD: AVG 0.118991 MAX 0.171149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.809 MB LDB: TIME 530.491 LOAD: AVG 0.118991 MAX 0.171149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 530.493 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 530.498 PRESSURE: 205000 72.1751 183.961 96.9858 183.962 -90.735 69.9717 96.9864 69.972 129.068 GPRESSURE: 205000 98.5497 232.344 41.5394 203.685 -62.6564 57.3666 107.902 72.6856 163.029 PRESSAVG: 205000 38.0923 -1.05381 5.79638 -1.05381 -26.3084 -15.5508 5.79638 -15.5508 -8.36937 GPRESSAVG: 205000 38.03 -0.822773 6.0854 -1.61621 -26.332 -15.319 6.45156 -15.3386 -8.5356 TIMING: 205000 CPU: 528.775, 0.00258273/step Wall: 528.775, 0.00258273/step, 7.02717 hours remaining, 208.296875 MB of memory in use. ENERGY: 205000 600.8808 1788.4278 1770.2920 100.3467 -212301.7507 18165.7066 0.0000 0.0000 34777.7154 -155098.3813 301.6104 -189876.0967 -155004.6440 299.9898 36.8360 66.3074 559802.2757 1.1382 1.0541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 205000 WRITING COORDINATES TO DCD FILE MD.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 21.9558 15.0506 -116.203 15.0498 -254.926 -7.01331 -116.204 -7.01154 -106.232 GPRESSURE: 206000 48.5233 26.4693 -175.214 53.5906 -214.291 -14.9105 -44.1436 -71.1221 -74.369 PRESSAVG: 206000 13.6977 17.3719 -10.313 17.3719 -0.944766 16.7843 -10.313 16.7843 10.6867 GPRESSAVG: 206000 13.6187 17.5599 -10.8849 17.5855 -0.854866 16.5365 -10.2135 16.9746 10.8204 TIMING: 206000 CPU: 531.414, 0.00263943/step Wall: 531.414, 0.00263943/step, 7.18071 hours remaining, 208.296875 MB of memory in use. ENERGY: 206000 580.9347 1803.2344 1765.8532 117.1443 -211819.0633 17969.8371 0.0000 0.0000 34668.8205 -154913.2390 300.6660 -189582.0595 -154820.9416 300.3993 -113.0676 -80.0456 562681.1640 7.8132 7.8614 PRESSURE: 207000 14.7559 -72.0617 58.798 -72.0611 193.451 -33.7339 58.7978 -33.7331 -251.403 GPRESSURE: 207000 87.723 -48.5565 32.7072 -68.0126 165.567 10.7819 56.9815 -86.2368 -197.364 PRESSAVG: 207000 7.72868 -5.38185 7.05023 -5.38183 -51.0856 -12.2453 7.05025 -12.2453 41.5233 GPRESSAVG: 207000 8.00489 -5.90158 6.69615 -5.14959 -51.0945 -12.2174 7.03199 -12.261 41.5426 TIMING: 207000 CPU: 533.973, 0.00255866/step Wall: 533.973, 0.00255866/step, 6.96027 hours remaining, 208.367188 MB of memory in use. ENERGY: 207000 612.1475 1762.9335 1773.2953 105.9186 -212562.4491 18433.1794 0.0000 0.0000 34608.2540 -155266.7208 300.1407 -189874.9747 -155170.0969 299.6570 -14.3986 18.6422 562577.3396 -0.6112 -0.5157 PRESSURE: 208000 141.315 -24.2223 107.823 -24.2223 249.074 57.2747 107.824 57.2762 27.7393 GPRESSURE: 208000 108.704 -69.4518 119.012 2.74311 301.362 93.1781 131.095 37.7418 93.6294 PRESSAVG: 208000 6.05294 -16.6422 18.0631 -16.6422 -25.3595 -20.8501 18.0631 -20.8501 31.3047 GPRESSAVG: 208000 5.94555 -16.4649 18.6704 -16.935 -25.2382 -20.5981 17.879 -21.013 31.1165 TIMING: 208000 CPU: 536.537, 0.00256368/step Wall: 536.537, 0.00256368/step, 6.9732 hours remaining, 208.367188 MB of memory in use. ENERGY: 208000 580.4565 1785.1660 1780.5303 97.1131 -212505.1276 18544.6031 0.0000 0.0000 34397.9609 -155319.2978 298.3170 -189717.2587 -155226.7499 299.6004 139.3761 167.8984 561118.1928 3.9994 3.9413 LDB: ============= START OF LOAD BALANCING ============== 540.571 LDB: ============== END OF LOAD BALANCING =============== 540.571 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 540.573 LDB: ============= START OF LOAD BALANCING ============== 540.829 LDB: Largest compute 5787 load 0.020342 is 17.1% of average load 0.118884 LDB: Average compute 0.001339 is 1.1% of average load 0.118884 LDB: TIME 540.833 LOAD: AVG 0.118884 MAX 0.169157 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 540.833 LOAD: AVG 0.118884 MAX 0.169157 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: TIME 540.833 LOAD: AVG 0.118884 MAX 0.169157 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: ============== END OF LOAD BALANCING =============== 540.835 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 540.839 PRESSURE: 209000 169.434 100.706 -12.7169 100.706 14.0018 -36.8843 -12.7174 -36.883 84.5685 GPRESSURE: 209000 185.626 84.2023 -60.8731 45.1336 58.8935 -11.1012 -6.9829 2.47692 123.231 PRESSAVG: 209000 -21.911 24.0026 17.5912 24.0026 -1.17378 2.25558 17.5912 2.25561 21.8933 GPRESSAVG: 209000 -21.938 24.0771 17.3282 24.1334 -1.28032 2.51292 17.8854 2.33492 22.1532 TIMING: 209000 CPU: 539.111, 0.0025739/step Wall: 539.111, 0.0025739/step, 7.00028 hours remaining, 210.734375 MB of memory in use. ENERGY: 209000 574.1648 1840.8476 1750.2957 102.9480 -212321.9920 18307.2748 0.0000 0.0000 34696.0241 -155050.4372 300.9019 -189746.4613 -154953.4358 300.2416 89.3348 122.5836 561402.8659 -0.3972 -0.3551 PRESSURE: 210000 -228.298 112.052 24.2237 112.051 -49.6806 22.3362 24.2233 22.3369 -86.1332 GPRESSURE: 210000 -167.898 120.456 36.9063 82.4206 0.470753 127.872 17.6677 -54.6817 -99.6219 PRESSAVG: 210000 -18.3512 19.1178 5.58755 19.1178 34.0408 -17.461 5.58754 -17.461 -17.2136 GPRESSAVG: 210000 -18.3389 19.3863 5.86507 19.1047 33.9367 -18.2217 5.15367 -17.1629 -17.1296 TIMING: 210000 CPU: 541.671, 0.0025608/step Wall: 541.671, 0.0025608/step, 6.96395 hours remaining, 210.800781 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: 210000 613.0453 1776.1319 1763.2493 114.5233 -212140.4370 18231.9208 0.0000 0.0000 34595.7664 -155045.8001 300.0324 -189641.5665 -154948.6095 300.3970 -121.3707 -89.0164 564387.1256 -0.5080 -0.5106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 210000 WRITING COORDINATES TO DCD FILE MD.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 28.8871 -20.1253 17.099 -20.1263 -47.1877 164.611 17.0992 164.61 311.433 GPRESSURE: 211000 35.6176 29.5896 19.6984 -105.712 25.0471 143.844 35.1985 73.8985 321.234 PRESSAVG: 211000 33.5752 25.8483 -0.860973 25.8484 -27.8029 -14.8216 -0.860985 -14.8216 -17.3469 GPRESSAVG: 211000 34.1534 25.7783 -1.2995 25.7703 -28.0346 -14.5771 -0.575585 -14.6602 -17.4399 TIMING: 211000 CPU: 544.451, 0.00277928/step Wall: 544.451, 0.00277928/step, 7.55734 hours remaining, 210.800781 MB of memory in use. ENERGY: 211000 569.9539 1794.1498 1749.5458 97.5299 -212602.3120 18533.0997 0.0000 0.0000 34423.4652 -155434.5677 298.5381 -189858.0329 -155345.1644 299.2224 97.7107 127.2996 561669.7282 -3.8582 -3.7737 PRESSURE: 212000 -34.4652 -162.55 149.507 -162.55 -62.9897 -156.148 149.507 -156.148 -233.551 GPRESSURE: 212000 61.6868 -143.866 144.468 -140.904 -69.7191 -129.046 103.767 -207.206 -225.804 PRESSAVG: 212000 0.449146 -11.4504 -25.9325 -11.4504 -2.11721 -13.2545 -25.9325 -13.2546 -10.0255 GPRESSAVG: 212000 0.296954 -11.464 -25.3866 -11.4716 -2.0212 -12.899 -26.2642 -13.6298 -10.0367 TIMING: 212000 CPU: 547.014, 0.00256335/step Wall: 547.014, 0.00256335/step, 6.96945 hours remaining, 210.800781 MB of memory in use. ENERGY: 212000 551.9646 1743.1642 1762.8647 102.1874 -212298.1257 18064.0413 0.0000 0.0000 34434.7679 -155639.1356 298.6362 -190073.9035 -155547.3001 298.7713 -110.3354 -77.9453 561883.9730 -3.8979 -3.9203 LDB: ============= START OF LOAD BALANCING ============== 551.046 LDB: ============== END OF LOAD BALANCING =============== 551.046 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 551.048 LDB: ============= START OF LOAD BALANCING ============== 551.304 LDB: Largest compute 5788 load 0.021149 is 17.8% of average load 0.119015 LDB: Average compute 0.001340 is 1.1% of average load 0.119015 LDB: TIME 551.308 LOAD: AVG 0.119015 MAX 0.168354 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.785 MB LDB: TIME 551.308 LOAD: AVG 0.119015 MAX 0.168354 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.785 MB LDB: TIME 551.308 LOAD: AVG 0.119015 MAX 0.168354 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.785 MB LDB: ============== END OF LOAD BALANCING =============== 551.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 551.314 PRESSURE: 213000 -59.4857 37.4515 -69.9689 37.4513 -3.60296 -80.5881 -69.9697 -80.5859 -4.42414 GPRESSURE: 213000 -23.8807 85.0258 -189.531 -14.7838 3.52915 -44.6102 -49.7156 -72.3478 56.3121 PRESSAVG: 213000 1.58915 34.3113 16.8748 34.3112 29.0155 -1.63406 16.8748 -1.63403 -8.03472 GPRESSAVG: 213000 1.49241 34.3038 16.3909 34.3206 29.0606 -1.72374 17.0333 -1.48315 -8.11003 TIMING: 213000 CPU: 549.584, 0.00257013/step Wall: 549.584, 0.00257013/step, 6.98718 hours remaining, 208.750000 MB of memory in use. ENERGY: 213000 569.5177 1768.1906 1740.3479 99.5797 -212426.5815 18159.4121 0.0000 0.0000 34547.2274 -155542.3061 299.6115 -190089.5335 -155452.9967 298.9381 -22.5043 11.9869 560646.7034 7.5233 7.4810 PRESSURE: 214000 -228.639 144.808 -52.0529 144.807 -187.587 -138.324 -52.0514 -138.325 171.343 GPRESSURE: 214000 -191.674 115.559 -17.2448 211.514 -174.788 -176.258 -5.23346 -172.087 210.508 PRESSAVG: 214000 -27.8641 -6.42414 -13.7593 -6.42419 -38.2787 9.98723 -13.7593 9.98717 70.911 GPRESSAVG: 214000 -27.8952 -6.73028 -13.7978 -5.85156 -38.3971 9.9889 -13.7894 9.66657 70.9969 TIMING: 214000 CPU: 552.146, 0.00256214/step Wall: 552.146, 0.00256214/step, 6.96474 hours remaining, 208.792969 MB of memory in use. ENERGY: 214000 604.1746 1760.2728 1767.3566 109.8184 -212365.4076 18186.6772 0.0000 0.0000 34629.7750 -155307.3329 300.3274 -189937.1079 -155222.4940 299.1619 -81.6278 -51.9844 562745.5846 1.5894 1.5682 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 215000 WRITING COORDINATES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 215000 -199.424 29.607 -69.1535 29.606 -101.3 134.611 -69.1539 134.609 109.042 GPRESSURE: 215000 -155.515 -14.4886 -95.9082 101.48 -42.6058 129.823 -169.244 91.7375 94.0087 PRESSAVG: 215000 -49.0897 10.4446 -3.26994 10.4446 15.0614 7.68618 -3.26996 7.68612 44.473 GPRESSAVG: 215000 -49.4135 10.5558 -3.18325 10.3108 15.1082 7.76378 -3.44738 7.99094 44.3596 TIMING: 215000 CPU: 555.247, 0.0031005/step Wall: 555.247, 0.0031005/step, 8.42733 hours remaining, 208.792969 MB of memory in use. ENERGY: 215000 597.4800 1794.0363 1757.0422 101.6025 -212126.5508 18050.0534 0.0000 0.0000 34511.7858 -155314.5507 299.3041 -189826.3364 -155210.6623 299.3799 -63.8942 -34.7041 562092.0501 3.4815 3.3514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 215000 PRESSURE: 216000 -7.44491 -200.994 65.4027 -200.994 -285.148 -155.231 65.4022 -155.233 -144.432 GPRESSURE: 216000 31.5158 -296.494 103.082 -173.229 -215.14 -222.791 85.8162 -77.6739 -163.345 PRESSAVG: 216000 -0.57317 -0.270121 0.240814 -0.270094 41.8091 2.72997 0.240844 2.72995 -30.0435 GPRESSAVG: 216000 -0.51414 0.176472 0.00449064 -0.352334 42.0344 2.48531 0.0708359 3.19774 -30.2382 TIMING: 216000 CPU: 557.807, 0.00256058/step Wall: 557.807, 0.00256058/step, 6.95909 hours remaining, 208.792969 MB of memory in use. ENERGY: 216000 623.8198 1759.3239 1776.8337 107.8828 -212026.6517 17952.6471 0.0000 0.0000 34351.0687 -155455.0756 297.9103 -189806.1443 -155364.1611 298.9909 -145.6751 -115.6564 560043.4306 3.7308 3.7607 LDB: ============= START OF LOAD BALANCING ============== 561.844 LDB: ============== END OF LOAD BALANCING =============== 561.844 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 561.846 LDB: ============= START OF LOAD BALANCING ============== 562.103 LDB: Largest compute 5788 load 0.019554 is 16.4% of average load 0.118879 LDB: Average compute 0.001339 is 1.1% of average load 0.118879 LDB: TIME 562.107 LOAD: AVG 0.118879 MAX 0.171876 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 562.107 LOAD: AVG 0.118879 MAX 0.171876 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 562.107 LOAD: AVG 0.118879 MAX 0.171876 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: ============== END OF LOAD BALANCING =============== 562.109 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 562.113 PRESSURE: 217000 15.4758 -123.362 -15.8079 -123.36 172.996 121.914 -15.8078 121.914 320.255 GPRESSURE: 217000 67.1752 -44.7176 51.1791 -152.126 208.634 61.5765 -155.102 201.427 341.016 PRESSAVG: 217000 23.644 7.38247 25.3385 7.3825 -18.9437 -13.888 25.3385 -13.8879 -4.72802 GPRESSAVG: 217000 23.7187 6.89252 25.463 7.64136 -19.1865 -13.4621 25.3102 -13.9942 -4.36977 TIMING: 217000 CPU: 560.385, 0.00257766/step Wall: 560.385, 0.00257766/step, 7.0048 hours remaining, 210.804688 MB of memory in use. ENERGY: 217000 570.1431 1722.0574 1770.2036 98.7604 -212323.0630 18305.1184 0.0000 0.0000 34424.0503 -155432.7299 298.5432 -189856.7802 -155330.2404 299.1553 169.5757 205.6085 560266.5443 -0.0092 0.0541 PRESSURE: 218000 50.1899 -58.341 124.882 -58.3412 -204.388 -51.2043 124.88 -51.2039 -316.943 GPRESSURE: 218000 33.2986 -33.2163 63.3132 -86.0005 -146.918 -5.06036 102.079 47.8161 -272.685 PRESSAVG: 218000 -8.9258 -6.82705 -9.0159 -6.82704 -27.5934 -12.0056 -9.0159 -12.0055 48.3361 GPRESSAVG: 218000 -8.70748 -6.4719 -9.20796 -6.78874 -27.6739 -11.7742 -8.84229 -12.1663 48.0892 TIMING: 218000 CPU: 562.952, 0.00256648/step Wall: 562.952, 0.00256648/step, 6.97369 hours remaining, 210.855469 MB of memory in use. ENERGY: 218000 615.9311 1783.1304 1763.1186 105.0993 -212165.2926 18176.0490 0.0000 0.0000 34475.6115 -155246.3528 298.9904 -189721.9643 -155152.3176 299.3807 -157.0469 -128.7681 562206.3135 3.9389 3.9026 PRESSURE: 219000 -7.99136 -62.537 57.565 -62.5372 -141.823 -77.7594 57.5651 -77.7594 -274.804 GPRESSURE: 219000 73.845 -68.4639 88.4772 -71.9951 -157.91 -21.341 38.545 -72.1797 -254.966 PRESSAVG: 219000 56.2374 13.1587 -2.20277 13.1587 -32.7212 -8.22248 -2.20279 -8.22243 -21.6226 GPRESSAVG: 219000 55.9907 13.3344 -2.24381 13.087 -32.6739 -8.47464 -1.6927 -7.83779 -21.4439 TIMING: 219000 CPU: 565.524, 0.00257228/step Wall: 565.524, 0.00257228/step, 6.98874 hours remaining, 210.855469 MB of memory in use. ENERGY: 219000 619.3890 1762.1742 1759.2173 103.6470 -212023.5568 17940.7554 0.0000 0.0000 34326.8682 -155511.5058 297.7004 -189838.3740 -155415.2211 299.2046 -141.5395 -113.0104 561643.8969 0.6312 0.6243 PRESSURE: 220000 -102.287 -10.3036 7.62171 -10.3034 112.867 69.4552 7.6217 69.4546 -33.7842 GPRESSURE: 220000 -71.9948 -5.06911 -26.9209 17.2674 152.729 93.0005 34.7339 89.1985 -19.5497 PRESSAVG: 220000 9.58287 -28.846 -9.4021 -28.846 -12.5988 3.60505 -9.40206 3.605 12.9095 GPRESSAVG: 220000 9.47341 -29.0261 -9.4387 -28.7437 -12.6367 3.73828 -9.59061 3.36809 12.9258 TIMING: 220000 CPU: 568.1, 0.00257593/step Wall: 568.1, 0.00257593/step, 6.99794 hours remaining, 210.855469 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: 220000 611.0207 1786.7246 1735.0461 92.4085 -212605.0440 18429.3439 0.0000 0.0000 34329.1030 -155621.3972 297.7198 -189950.5002 -155519.0203 298.5325 -7.7348 20.3947 560558.2444 3.2979 3.2542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 WRITING COORDINATES TO DCD FILE MD.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 ============== 572.433 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 572.433 LDB: =============== DONE WITH MIGRATION ================ 572.434 LDB: ============= START OF LOAD BALANCING ============== 572.692 LDB: Largest compute 5788 load 0.020181 is 17.0% of average load 0.118900 LDB: Average compute 0.001337 is 1.1% of average load 0.118900 LDB: TIME 572.696 LOAD: AVG 0.1189 MAX 0.170523 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 572.696 LOAD: AVG 0.1189 MAX 0.170523 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.148 MB LDB: TIME 572.696 LOAD: AVG 0.1189 MAX 0.170523 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 572.698 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 572.702 PRESSURE: 221000 -35.4273 44.0646 -71.53 44.065 -46.5144 -61.2816 -71.5308 -61.2813 -119.751 GPRESSURE: 221000 -13.0054 39.229 -5.13631 82.9681 -25.7569 -28.4201 -23.1006 -107.366 -82.2112 PRESSAVG: 221000 -8.22604 9.557 14.8545 9.557 2.26849 -0.339513 14.8545 -0.339475 -11.3619 GPRESSAVG: 221000 -8.22987 9.41114 15.3587 9.92127 2.36542 0.0132511 15.1165 -0.430059 -11.4848 TIMING: 221000 CPU: 570.975, 0.00287503/step Wall: 570.975, 0.00287503/step, 7.8097 hours remaining, 208.738281 MB of memory in use. ENERGY: 221000 565.2031 1817.5149 1755.4410 114.2772 -212549.8045 18250.5977 0.0000 0.0000 34128.0511 -155918.7195 295.9762 -190046.7706 -155823.3110 298.5016 -67.2308 -40.3245 562952.3614 -5.7731 -5.7831 PRESSURE: 222000 -128.686 31.6798 75.9019 31.6794 36.8064 -25.5304 75.9021 -25.5305 -257.877 GPRESSURE: 222000 -67.7427 89.7274 76.5353 -15.9385 0.530102 -95.9155 74.995 -59.6955 -194.801 PRESSAVG: 222000 20.8782 11.5217 41.2849 11.5218 -17.1065 -9.01109 41.2849 -9.01114 -13.4569 GPRESSAVG: 222000 21.0321 11.6041 41.0295 11.5344 -17.2738 -9.26298 40.9865 -8.91687 -13.4831 TIMING: 222000 CPU: 573.537, 0.00256219/step Wall: 573.537, 0.00256219/step, 6.9592 hours remaining, 209.140625 MB of memory in use. ENERGY: 222000 618.9514 1735.5752 1757.0126 84.5329 -212236.1628 18182.6798 0.0000 0.0000 34428.4221 -155428.9889 298.5811 -189857.4110 -155343.7325 298.2024 -116.5855 -87.3378 561329.6426 -3.2284 -3.2416 PRESSURE: 223000 -141.758 162.746 117.058 162.748 -315.838 -30.9752 117.058 -30.9758 -117.691 GPRESSURE: 223000 -96.984 131.454 76.6218 177.886 -273.391 104.386 104.682 -102.285 -109.627 PRESSAVG: 223000 28.5033 -25.0103 16.0915 -25.0103 3.81658 -2.67153 16.0915 -2.67151 -20.921 GPRESSAVG: 223000 28.6777 -24.4514 15.5206 -25.3744 3.69683 -2.53995 16.1158 -2.35764 -20.9543 TIMING: 223000 CPU: 576.1, 0.00256274/step Wall: 576.1, 0.00256274/step, 6.95998 hours remaining, 209.140625 MB of memory in use. ENERGY: 223000 599.2659 1772.7714 1757.8481 96.4246 -212270.7029 17915.6834 0.0000 0.0000 34521.0516 -155607.6580 299.3845 -190128.7096 -155510.9767 298.7772 -191.7622 -160.0007 561573.0804 3.7997 3.8067 PRESSURE: 224000 -249.744 97.4427 229.392 97.4424 -406.293 11.8139 229.392 11.8129 -85.9384 GPRESSURE: 224000 -180.021 46.8485 253.652 117.505 -367.729 66.9313 193.379 84.3481 -98.1657 PRESSAVG: 224000 -15.4105 -25.794 -3.31492 -25.794 -4.78061 1.39544 -3.31492 1.39548 31.6858 GPRESSAVG: 224000 -15.5192 -26.1397 -3.35859 -25.1217 -4.71103 1.5863 -2.89422 0.786622 31.9898 TIMING: 224000 CPU: 578.67, 0.00256982/step Wall: 578.67, 0.00256982/step, 6.97849 hours remaining, 209.140625 MB of memory in use. ENERGY: 224000 611.3682 1857.4395 1738.8325 99.4896 -211991.8054 17768.0004 0.0000 0.0000 34336.0049 -155580.6703 297.7796 -189916.6752 -155484.8379 299.1018 -247.3253 -215.3052 561323.5753 3.8316 3.9199 LDB: ============= START OF LOAD BALANCING ============== 582.705 LDB: ============== END OF LOAD BALANCING =============== 582.705 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 582.706 LDB: ============= START OF LOAD BALANCING ============== 582.964 LDB: Largest compute 5788 load 0.019775 is 16.6% of average load 0.118941 LDB: Average compute 0.001341 is 1.1% of average load 0.118941 LDB: TIME 582.968 LOAD: AVG 0.118941 MAX 0.172605 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.484 MB LDB: TIME 582.968 LOAD: AVG 0.118941 MAX 0.172605 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.484 MB LDB: TIME 582.968 LOAD: AVG 0.118941 MAX 0.172605 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.484 MB LDB: ============== END OF LOAD BALANCING =============== 582.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 582.974 WRITING VELOCITIES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 225000 -114.248 -178.592 -100.544 -178.593 -80.0167 4.42526 -100.543 4.42719 -129.109 GPRESSURE: 225000 -75.6527 -157.732 -110.723 -218.3 -50.0822 -25.1542 -115.025 -31.0634 -108.908 PRESSAVG: 225000 19.4434 -0.937252 -22.6731 -0.937227 -24.4443 -19.6754 -22.6732 -19.6754 17.4093 GPRESSAVG: 225000 19.754 -0.827572 -22.4507 -1.36135 -24.6539 -19.6833 -23.0105 -19.505 17.2871 TIMING: 225000 CPU: 581.615, 0.00294521/step Wall: 581.615, 0.00294521/step, 7.99706 hours remaining, 208.949219 MB of memory in use. ENERGY: 225000 592.6340 1750.1848 1782.1353 96.7715 -212349.8017 18178.9117 0.0000 0.0000 34282.5033 -155666.6612 297.3156 -189949.1645 -155582.2089 298.3938 -107.7912 -78.2143 561724.7378 4.1361 4.1291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 225000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 225000 WRITING COORDINATES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART COORDINATES PRESSURE: 226000 108.344 96.8177 103.521 96.8188 166.92 -22.3675 103.522 -22.3688 -23.3123 GPRESSURE: 226000 111.814 87.3709 40.5709 138.529 219.184 -5.20021 124.853 21.2817 23.5659 PRESSAVG: 226000 19.6925 -16.9753 4.06065 -16.9754 8.92449 7.21323 4.06067 7.21325 -23.1273 GPRESSAVG: 226000 19.327 -17.0816 3.96286 -16.7712 9.3208 7.4363 4.06103 7.18567 -23.2148 TIMING: 226000 CPU: 584.267, 0.00265187/step Wall: 584.267, 0.00265187/step, 7.19983 hours remaining, 209.074219 MB of memory in use. ENERGY: 226000 588.8880 1793.0372 1748.1184 98.7473 -212366.0654 18322.1693 0.0000 0.0000 34587.4450 -155227.6602 299.9603 -189815.1052 -155135.2701 298.6769 83.9840 118.1880 561613.7538 1.8299 1.8110 PRESSURE: 227000 53.3097 5.93667 135.814 5.93712 -158.947 -12.0727 135.813 -12.0709 -110.45 GPRESSURE: 227000 63.9402 71.0553 196.716 -37.9235 -112.83 -70.6471 167.252 -20.7778 -75.4873 PRESSAVG: 227000 26.9949 2.31539 6.00463 2.31537 22.9692 21.8051 6.00466 21.8051 -42.7693 GPRESSAVG: 227000 27.0398 2.23981 5.7797 2.58114 22.9726 21.6035 6.38592 21.9703 -43.1534 TIMING: 227000 CPU: 586.827, 0.00256087/step Wall: 586.827, 0.00256087/step, 6.95204 hours remaining, 209.519531 MB of memory in use. ENERGY: 227000 598.4359 1823.7948 1742.9233 102.5975 -212622.4398 18196.3041 0.0000 0.0000 34512.9579 -155645.4264 299.3143 -190158.3843 -155552.3283 298.9779 -72.0291 -41.4591 561783.9095 2.3983 2.2863 PRESSURE: 228000 -1.25669 -4.91281 -51.5854 -4.91246 99.6353 58.4887 -51.584 58.4887 219.237 GPRESSURE: 228000 38.2225 -0.214467 -70.5317 10.0268 132.994 35.9752 -56.7984 74.5995 236.845 PRESSAVG: 228000 6.49768 -46.3207 12.0025 -46.3207 -4.64249 9.99849 12.0025 9.99845 6.23665 GPRESSAVG: 228000 6.4306 -46.6223 12.1469 -46.7604 -4.74991 10.2175 11.7788 9.90499 6.63767 TIMING: 228000 CPU: 589.385, 0.00255737/step Wall: 589.385, 0.00255737/step, 6.94183 hours remaining, 209.519531 MB of memory in use. ENERGY: 228000 598.3679 1803.0540 1754.0177 103.6860 -212802.5758 18501.2491 0.0000 0.0000 34461.3593 -155580.8418 298.8668 -190042.2011 -155487.5598 298.9274 105.8717 136.0206 559899.4162 2.6973 2.7728 LDB: ============= START OF LOAD BALANCING ============== 593.423 LDB: ============== END OF LOAD BALANCING =============== 593.423 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 593.425 LDB: ============= START OF LOAD BALANCING ============== 593.682 LDB: Largest compute 5787 load 0.020192 is 17.0% of average load 0.118903 LDB: Average compute 0.001339 is 1.1% of average load 0.118903 LDB: TIME 593.686 LOAD: AVG 0.118903 MAX 0.170223 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.48 MB LDB: TIME 593.686 LOAD: AVG 0.118903 MAX 0.170223 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: TIME 593.686 LOAD: AVG 0.118903 MAX 0.170223 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: ============== END OF LOAD BALANCING =============== 593.688 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 593.693 PRESSURE: 229000 46.8177 9.67988 -15.6379 9.68046 -76.4005 -16.6591 -15.6366 -16.6572 -165.749 GPRESSURE: 229000 94.8958 65.0241 -22.781 -29.4042 -77.7545 -17.0873 9.60821 -31.5882 -120.329 PRESSAVG: 229000 30.6185 -2.56505 -6.0412 -2.56503 -3.63008 -20.2867 -6.04118 -20.2867 -25.7445 GPRESSAVG: 229000 31.0487 -2.7303 -5.64194 -2.35781 -3.76107 -20.4058 -6.05357 -20.0871 -26.0534 TIMING: 229000 CPU: 591.964, 0.00257955/step Wall: 591.964, 0.00257955/step, 7.00132 hours remaining, 209.695312 MB of memory in use. ENERGY: 229000 616.9748 1837.9941 1758.6312 100.4187 -212501.3449 18224.4478 0.0000 0.0000 34580.8020 -155382.0763 299.9026 -189962.8783 -155285.0413 298.5105 -65.1105 -34.3961 561624.5712 0.4147 0.4114 PRESSURE: 230000 413.961 -50.5507 65.8929 -50.551 22.4451 -59.067 65.8919 -59.0686 25.86 GPRESSURE: 230000 441.276 -16.9088 63.7788 -77.0528 42.5033 -19.3558 -26.0045 -5.04902 63.6008 PRESSAVG: 230000 -11.4025 -0.684373 -17.3181 -0.684382 35.3641 -19.4173 -17.3181 -19.4173 -17.7584 GPRESSAVG: 230000 -11.6361 -0.674717 -17.118 -0.836961 35.631 -19.5364 -17.3733 -19.5605 -17.7649 TIMING: 230000 CPU: 594.532, 0.00256729/step Wall: 594.532, 0.00256729/step, 6.96735 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: 230000 601.1542 1786.2318 1790.6841 114.0552 -212180.4160 18242.3758 0.0000 0.0000 34339.4357 -155306.4791 297.8094 -189645.9149 -155215.3936 299.0711 154.0886 182.4602 560406.3121 2.0677 2.0767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 230000 WRITING COORDINATES TO DCD FILE MD.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 -14.3989 23.4551 -30.0817 23.4554 -210.573 74.9224 -30.0813 74.9229 -11.0944 GPRESSURE: 231000 16.5949 -1.27072 -20.6022 43.7438 -162.43 13.5731 -75.3242 94.1336 14.3744 PRESSAVG: 231000 43.6597 6.62184 8.38863 6.6219 -20.4806 0.323755 8.38863 0.323782 3.89278 GPRESSAVG: 231000 43.4621 6.79027 8.09478 6.57432 -20.4986 0.923106 8.41465 0.370702 3.96915 TIMING: 231000 CPU: 597.242, 0.00271039/step Wall: 597.242, 0.00271039/step, 7.35495 hours remaining, 210.007812 MB of memory in use. ENERGY: 231000 588.3182 1795.6271 1769.3816 94.4701 -211831.2625 17989.8108 0.0000 0.0000 34543.9631 -155049.6916 299.5832 -189593.6547 -154954.9171 299.5396 -78.6888 -43.8202 563293.4820 9.0240 8.9776 PRESSURE: 232000 71.7457 -81.9448 -79.2217 -81.9446 136.242 -1.21294 -79.2214 -1.21441 308.906 GPRESSURE: 232000 141.014 -140.861 -67.4613 -7.30418 184.975 4.7055 -110.245 13.1406 289.056 PRESSAVG: 232000 -20.0322 -8.37162 20.8328 -8.37164 7.54903 -13.5117 20.8328 -13.5117 -6.55814 GPRESSAVG: 232000 -19.9756 -8.04548 21.0337 -8.26053 7.40285 -13.8984 20.5911 -13.2564 -6.47341 TIMING: 232000 CPU: 599.798, 0.00255642/step Wall: 599.798, 0.00255642/step, 6.93641 hours remaining, 210.007812 MB of memory in use. ENERGY: 232000 585.3523 1761.2674 1770.6515 109.0614 -212209.3809 18477.6701 0.0000 0.0000 34567.3768 -154938.0013 299.7862 -189505.3782 -154848.1238 300.0109 172.2978 205.0149 562619.2363 -6.3471 -6.3487 LDB: ============= START OF LOAD BALANCING ============== 603.832 LDB: ============== END OF LOAD BALANCING =============== 603.833 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 603.834 LDB: ============= START OF LOAD BALANCING ============== 604.09 LDB: Largest compute 5787 load 0.019612 is 16.5% of average load 0.118910 LDB: Average compute 0.001341 is 1.1% of average load 0.118910 LDB: TIME 604.094 LOAD: AVG 0.11891 MAX 0.166692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.645 MB LDB: TIME 604.094 LOAD: AVG 0.11891 MAX 0.166692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: TIME 604.094 LOAD: AVG 0.11891 MAX 0.166692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: ============== END OF LOAD BALANCING =============== 604.096 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 604.1 PRESSURE: 233000 -106.196 -5.76113 -4.50127 -5.76235 92.1309 175.531 -4.50124 175.53 -46.4107 GPRESSURE: 233000 -86.1502 -10.5396 2.76845 -55.3705 99.8829 193.224 -29.1238 108.996 25.9517 PRESSAVG: 233000 -12.2761 3.96393 -12.097 3.96392 -6.81489 -5.64935 -12.097 -5.64933 2.9194 GPRESSAVG: 233000 -12.372 3.59598 -11.9713 4.09854 -6.45363 -5.58349 -12.0914 -5.80083 2.61127 TIMING: 233000 CPU: 602.369, 0.00257063/step Wall: 602.369, 0.00257063/step, 6.97427 hours remaining, 208.281250 MB of memory in use. ENERGY: 233000 583.1850 1774.2618 1756.5422 95.4936 -212297.5958 18277.9332 0.0000 0.0000 34664.1260 -155146.0539 300.6253 -189810.1799 -155048.6744 300.0387 -20.1584 13.2281 563087.8596 -5.3905 -5.4048 PRESSURE: 234000 -25.0922 -86.6084 54.2449 -86.6088 -2.72789 62.8429 54.245 62.8433 -4.13777 GPRESSURE: 234000 5.51332 -33.5005 79.4811 -111.007 31.5521 87.631 -12.0799 21.2712 28.2159 PRESSAVG: 234000 -3.32499 -27.2028 6.16064 -27.2028 -17.2042 23.7683 6.16067 23.7683 2.43654 GPRESSAVG: 234000 -3.20797 -26.9848 5.88026 -27.4277 -17.3613 23.8065 5.909 23.7853 2.77678 TIMING: 234000 CPU: 604.924, 0.00255493/step Wall: 604.924, 0.00255493/step, 6.93097 hours remaining, 208.281250 MB of memory in use. ENERGY: 234000 589.0145 1865.1013 1757.8434 92.3894 -212180.0407 18300.8224 0.0000 0.0000 34583.1353 -154991.7345 299.9229 -189574.8697 -154891.6563 300.4756 -10.6526 21.7604 561856.5606 -6.0309 -5.9308 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 235000 WRITING COORDINATES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART COORDINATES PRESSURE: 235000 -177.398 214.723 -244.076 214.722 -6.604 -128.96 -244.077 -128.96 66.2886 GPRESSURE: 235000 -105.762 211.52 -311.012 238.61 23.0123 -132.315 -213.269 -96.3882 62.1009 PRESSAVG: 235000 36.6852 -21.4136 -5.27189 -21.4137 -43.2891 11.8433 -5.2719 11.8433 11.1867 GPRESSAVG: 235000 36.5382 -21.2283 -5.49085 -21.6039 -43.2339 11.5899 -4.90642 11.9821 11.2549 TIMING: 235000 CPU: 607.631, 0.00270663/step Wall: 607.631, 0.00270663/step, 7.34173 hours remaining, 208.281250 MB of memory in use. ENERGY: 235000 614.8572 1814.4625 1788.8141 107.0438 -212033.9150 18054.9176 0.0000 0.0000 34671.5775 -154982.2423 300.6899 -189653.8198 -154892.4879 300.3629 -39.2377 -6.8830 562999.5680 1.5276 1.5197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 235000 WRITING VELOCITIES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 236000 -244.791 -102.314 -78.8351 -102.314 77.2438 -20.3329 -78.8347 -20.3308 -136.756 GPRESSURE: 236000 -223.037 -111.337 -54.5184 -42.8835 117.647 -65.0237 -57.2628 41.7755 -105.909 PRESSAVG: 236000 19.1024 41.6458 4.55211 41.6457 -22.7927 -4.71998 4.5521 -4.71999 16.1669 GPRESSAVG: 236000 19.01 41.4804 4.47523 41.9625 -22.8603 -4.73227 4.92076 -4.36563 16.2769 TIMING: 236000 CPU: 610.205, 0.00257401/step Wall: 610.205, 0.00257401/step, 6.98129 hours remaining, 208.281250 MB of memory in use. ENERGY: 236000 611.3032 1762.5887 1742.2889 105.9973 -211711.5134 18043.2510 0.0000 0.0000 34468.3819 -154977.7023 298.9277 -189446.0842 -154895.1585 299.3302 -101.4345 -70.4330 562482.7390 4.1589 4.1422 LDB: ============= START OF LOAD BALANCING ============== 614.239 LDB: ============== END OF LOAD BALANCING =============== 614.239 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 614.241 LDB: ============= START OF LOAD BALANCING ============== 614.497 LDB: Largest compute 5787 load 0.018640 is 15.7% of average load 0.118986 LDB: Average compute 0.001340 is 1.1% of average load 0.118986 LDB: TIME 614.5 LOAD: AVG 0.118986 MAX 0.168523 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.793 MB LDB: TIME 614.501 LOAD: AVG 0.118986 MAX 0.168523 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: TIME 614.501 LOAD: AVG 0.118986 MAX 0.168523 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: ============== END OF LOAD BALANCING =============== 614.503 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 614.507 PRESSURE: 237000 -149.157 39.7278 -36.3747 39.7281 -22.7335 2.45009 -36.3737 2.44832 55.1715 GPRESSURE: 237000 -137.431 32.6801 -116.351 72.096 22.1282 43.7511 -97.7576 50.3849 101.629 PRESSAVG: 237000 -0.59507 -1.07422 17.7337 -1.07422 0.614198 0.0503588 17.7337 0.050387 3.62187 GPRESSAVG: 237000 -0.531317 -1.23034 18.1357 -1.12803 0.564912 0.291369 17.5369 -0.322248 3.65036 TIMING: 237000 CPU: 612.774, 0.00256884/step Wall: 612.774, 0.00256884/step, 6.96656 hours remaining, 209.562500 MB of memory in use. ENERGY: 237000 582.3048 1737.4817 1767.2437 108.6646 -212224.1130 18046.2164 0.0000 0.0000 34501.6340 -155480.5678 299.2161 -189982.2018 -155385.1638 299.4313 -38.9065 -4.5579 562714.1518 1.2137 1.2280 PRESSURE: 238000 182.779 24.061 50.7093 24.0609 46.5532 64.2413 50.7102 64.2408 144.484 GPRESSURE: 238000 208.176 118.503 -27.3334 -52.5521 90.1031 87.9349 84.6204 68.4707 171.543 PRESSAVG: 238000 -33.5874 -26.4622 -15.5526 -26.4622 -3.43412 -6.66374 -15.5526 -6.66377 28.8676 GPRESSAVG: 238000 -33.5328 -26.4969 -15.8042 -25.9919 -3.28815 -6.68406 -15.3435 -7.05643 28.6219 TIMING: 238000 CPU: 615.329, 0.00255539/step Wall: 615.329, 0.00255539/step, 6.92936 hours remaining, 209.562500 MB of memory in use. ENERGY: 238000 597.0003 1766.8150 1759.4295 93.5461 -212148.8728 18217.8521 0.0000 0.0000 34619.9922 -155094.2376 300.2425 -189714.2298 -155000.4550 299.5690 124.6054 156.6072 560706.3153 -2.7180 -2.7330 PRESSURE: 239000 -58.615 -17.3635 38.4682 -17.3631 -172.644 43.3495 38.4679 43.3487 231.975 GPRESSURE: 239000 -5.14191 -16.6533 -19.1131 -12.6527 -158.313 -42.5522 77.587 75.6669 261.336 PRESSAVG: 239000 -3.41569 -10.4788 -20.1852 -10.4788 -18.4339 -18.2522 -20.1852 -18.2523 22.8952 GPRESSAVG: 239000 -3.35889 -10.0565 -20.1803 -11.162 -18.6432 -18.3121 -20.3785 -17.7179 23.0896 TIMING: 239000 CPU: 617.9, 0.00257093/step Wall: 617.9, 0.00257093/step, 6.97079 hours remaining, 209.562500 MB of memory in use. ENERGY: 239000 570.4728 1773.6928 1768.6423 95.2306 -212551.9153 18412.0525 0.0000 0.0000 34612.9947 -155318.8296 300.1818 -189931.8243 -155228.0148 299.4026 0.2387 32.6271 563385.2981 0.3486 0.3625 PRESSURE: 240000 -124.397 -6.27383 -103.996 -6.2738 -53.1561 -115.131 -103.995 -115.131 -178.069 GPRESSURE: 240000 -81.7115 36.9409 -118.165 39.4263 -60.7477 -150.35 -155.961 -89.7573 -115.231 PRESSAVG: 240000 8.24528 -23.1242 -14.9106 -23.1242 -15.8882 14.8933 -14.9105 14.8933 23.7184 GPRESSAVG: 240000 8.57 -23.176 -14.7352 -22.5209 -15.9682 14.8478 -14.7294 14.7982 23.3536 TIMING: 240000 CPU: 620.467, 0.00256693/step Wall: 620.467, 0.00256693/step, 6.95923 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: 240000 597.1444 1761.6170 1765.8541 101.9484 -212316.2362 18200.8582 0.0000 0.0000 34445.4134 -155443.4006 298.7285 -189888.8140 -155350.3548 299.5212 -118.5409 -85.8966 562989.7450 5.3585 5.3185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 WRITING COORDINATES TO DCD FILE MD.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 ============== 624.541 LDB: ============== END OF LOAD BALANCING =============== 624.541 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 624.542 LDB: ============= START OF LOAD BALANCING ============== 624.8 LDB: Largest compute 5787 load 0.019505 is 16.4% of average load 0.118941 LDB: Average compute 0.001337 is 1.1% of average load 0.118941 LDB: TIME 624.803 LOAD: AVG 0.118941 MAX 0.169745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.164 MB LDB: TIME 624.804 LOAD: AVG 0.118941 MAX 0.169745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.188 MB LDB: TIME 624.804 LOAD: AVG 0.118941 MAX 0.169745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 624.806 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 624.81 PRESSURE: 241000 -68.3281 29.3461 40.4541 29.3469 -3.89604 43.3461 40.4537 43.3475 -171.848 GPRESSURE: 241000 -53.3417 92.6604 9.20749 46.002 7.58759 -17.5501 38.1288 39.8172 -108.607 PRESSAVG: 241000 5.93204 -6.43423 30.3258 -6.4342 -5.34155 -26.9086 30.3258 -26.9086 0.809998 GPRESSAVG: 241000 5.81266 -6.57116 30.0164 -6.44912 -5.33765 -27.0036 30.5732 -26.6999 0.99877 TIMING: 241000 CPU: 623.08, 0.00261339/step Wall: 623.08, 0.00261339/step, 7.08446 hours remaining, 209.843750 MB of memory in use. ENERGY: 241000 571.9743 1793.3596 1754.7535 109.0404 -212217.9456 18054.6427 0.0000 0.0000 34419.3162 -155514.8588 298.5022 -189934.1750 -155415.1588 299.2898 -81.3575 -51.4537 561547.0295 0.4668 0.4913 PRESSURE: 242000 346.296 19.1532 20.986 19.1516 162.661 -108.733 20.9859 -108.732 170.216 GPRESSURE: 242000 369.917 97.396 -61.2471 -8.12314 165.233 -188.527 21.766 -86.899 241.962 PRESSAVG: 242000 -11.7012 -13.6322 10.035 -13.6322 -25.2756 -9.34754 10.0351 -9.34755 35.4026 GPRESSAVG: 242000 -11.6121 -13.643 9.65242 -13.3246 -25.226 -9.36494 10.3396 -9.91156 35.1871 TIMING: 242000 CPU: 625.646, 0.00256565/step Wall: 625.646, 0.00256565/step, 6.95433 hours remaining, 210.042969 MB of memory in use. ENERGY: 242000 598.0061 1735.0271 1758.4202 105.4845 -212793.3488 18577.6601 0.0000 0.0000 34365.7263 -155653.0245 298.0374 -190018.7509 -155564.7651 298.2862 226.3908 259.0376 559352.1039 -0.5248 -0.5503 PRESSURE: 243000 -82.6817 50.7524 30.0692 50.7532 -141.493 -18.6531 30.0691 -18.6526 -100.8 GPRESSURE: 243000 15.3893 58.715 -2.477 37.2104 -114.998 -30.0599 51.637 1.13979 -119.599 PRESSAVG: 243000 -2.89622 -4.48124 4.93473 -4.48122 -7.29053 16.4473 4.93476 16.4473 11.73 GPRESSAVG: 243000 -3.10395 -4.10737 5.2187 -5.00841 -7.28251 16.4231 4.5531 16.9466 11.6506 TIMING: 243000 CPU: 628.209, 0.00256364/step Wall: 628.209, 0.00256364/step, 6.94817 hours remaining, 210.042969 MB of memory in use. ENERGY: 243000 610.4815 1777.2464 1743.0931 92.8213 -212458.3748 18172.9189 0.0000 0.0000 34328.3145 -155733.4990 297.7129 -190061.8135 -155640.7612 298.4621 -108.3247 -73.0693 563130.5113 0.5144 0.4214 PRESSURE: 244000 48.3399 50.0264 37.301 50.0266 -111.729 -80.1504 37.3014 -80.1494 4.17206 GPRESSURE: 244000 65.1253 -32.1751 104.002 52.971 -50.1013 -49.7107 -74.8993 -108.252 27.1012 PRESSAVG: 244000 0.213949 -12.5103 25.7014 -12.5103 -16.2783 -22.9051 25.7014 -22.9051 23.2045 GPRESSAVG: 244000 0.407669 -12.5426 26.2235 -12.2145 -16.5464 -22.5309 25.8138 -23.3085 23.1574 TIMING: 244000 CPU: 630.775, 0.00256602/step Wall: 630.775, 0.00256602/step, 6.95392 hours remaining, 210.042969 MB of memory in use. ENERGY: 244000 582.7789 1721.0746 1783.0842 96.7721 -212567.0723 18123.0076 0.0000 0.0000 34635.7910 -155624.5639 300.3795 -190260.3549 -155521.3514 298.5920 -19.7390 14.0417 561081.7716 2.3800 2.3396 LDB: ============= START OF LOAD BALANCING ============== 634.81 LDB: ============== END OF LOAD BALANCING =============== 634.811 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 634.812 LDB: ============= START OF LOAD BALANCING ============== 635.069 LDB: Largest compute 5788 load 0.019046 is 16.0% of average load 0.118888 LDB: Average compute 0.001340 is 1.1% of average load 0.118888 LDB: TIME 635.072 LOAD: AVG 0.118888 MAX 0.165793 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.363 MB LDB: TIME 635.073 LOAD: AVG 0.118888 MAX 0.165793 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.363 MB LDB: TIME 635.073 LOAD: AVG 0.118888 MAX 0.165793 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 635.075 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 635.079 PRESSURE: 245000 -241.547 -20.7998 -7.68323 -20.8002 -211.494 -47.3748 -7.684 -47.3746 -107.159 GPRESSURE: 245000 -213.562 36.9402 -80.1384 -17.17 -147.309 -37.7939 20.1093 -107.279 -98.2034 PRESSAVG: 245000 29.0059 1.62803 7.47281 1.62806 -28.4608 -2.45762 7.47277 -2.45765 0.982634 GPRESSAVG: 245000 29.0203 1.44044 7.45226 1.94166 -28.4196 -2.29002 7.30771 -2.1585 0.613347 TIMING: 245000 CPU: 633.351, 0.00257586/step Wall: 633.351, 0.00257586/step, 6.97986 hours remaining, 209.023438 MB of memory in use. ENERGY: 245000 612.8964 1736.5667 1766.5701 94.7869 -212756.3102 18206.5876 0.0000 0.0000 34337.9649 -156000.9376 297.7966 -190338.9025 -155909.8279 298.0232 -186.7332 -153.0246 563068.7538 0.5093 0.4047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 245000 WRITING COORDINATES TO DCD FILE MD.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 -162.579 16.5227 134.161 16.5244 2.61499 3.17292 134.161 3.17332 -180.675 GPRESSURE: 246000 -107.649 -19.382 76.6417 44.7157 -14.2653 -12.9394 182.655 53.3839 -109.382 PRESSAVG: 246000 2.08327 -11.314 -17.9601 -11.314 13.6156 -26.1791 -17.9601 -26.1791 3.58138 GPRESSAVG: 246000 2.1242 -11.3616 -18.198 -10.9717 13.5569 -26.6055 -18.1163 -26.2293 3.50896 TIMING: 246000 CPU: 635.935, 0.00258354/step Wall: 635.935, 0.00258354/step, 6.99996 hours remaining, 209.023438 MB of memory in use. ENERGY: 246000 597.4953 1786.9602 1763.7106 107.3358 -212470.1655 18168.2259 0.0000 0.0000 34087.1065 -155959.3311 295.6211 -190046.4377 -155866.0990 296.9811 -113.5462 -77.0986 562242.6086 6.4267 6.3967 PRESSURE: 247000 -104.397 22.6172 0.311048 22.6161 134.307 123.792 0.311438 123.793 28.1552 GPRESSURE: 247000 -22.8918 -60.0934 14.9667 66.6435 142.773 111.812 35.7739 103.125 46.084 PRESSAVG: 247000 27.3968 19.1836 -12.128 19.1836 -1.04152 -8.32578 -12.1279 -8.32578 1.31699 GPRESSAVG: 247000 26.9802 19.1959 -12.1942 18.4707 -0.952602 -8.0694 -11.9777 -8.62498 1.67736 TIMING: 247000 CPU: 638.494, 0.00255874/step Wall: 638.494, 0.00255874/step, 6.93205 hours remaining, 209.023438 MB of memory in use. ENERGY: 247000 622.3538 1781.7957 1751.1196 92.4166 -212930.7098 18482.3403 0.0000 0.0000 34567.3929 -155633.2907 299.7864 -190200.6837 -155534.0324 297.7105 19.3549 55.3219 561219.5378 9.2241 9.2350 PRESSURE: 248000 0.476497 -129.701 89.3076 -129.701 -164.32 107.026 89.3074 107.026 -129.37 GPRESSURE: 248000 -30.0103 -188.511 14.6963 -134.387 -86.9996 113.938 135.717 143.899 -86.9426 PRESSAVG: 248000 -5.03259 -13.2319 -29.1335 -13.2319 44.3824 9.91231 -29.1335 9.91228 -44.9598 GPRESSAVG: 248000 -4.9199 -13.2245 -28.8011 -13.1817 44.3852 9.53683 -28.9069 10.2235 -45.1146 TIMING: 248000 CPU: 641.054, 0.00256066/step Wall: 641.054, 0.00256066/step, 6.93655 hours remaining, 209.023438 MB of memory in use. ENERGY: 248000 590.6449 1775.2533 1732.4700 99.9241 -212159.3733 18088.8421 0.0000 0.0000 34495.8430 -155376.3960 299.1658 -189872.2389 -155285.7202 299.0057 -97.7380 -67.9842 561548.9627 -1.8700 -1.8831 LDB: ============= START OF LOAD BALANCING ============== 645.091 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 645.091 LDB: =============== DONE WITH MIGRATION ================ 645.093 LDB: ============= START OF LOAD BALANCING ============== 645.349 LDB: Largest compute 5788 load 0.021494 is 18.1% of average load 0.118928 LDB: Average compute 0.001341 is 1.1% of average load 0.118928 LDB: TIME 645.353 LOAD: AVG 0.118928 MAX 0.167345 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.305 MB LDB: TIME 645.353 LOAD: AVG 0.118928 MAX 0.167345 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.305 MB LDB: TIME 645.353 LOAD: AVG 0.118928 MAX 0.167345 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.305 MB LDB: ============== END OF LOAD BALANCING =============== 645.355 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 645.36 PRESSURE: 249000 -89.5547 50.867 -47.5492 50.8663 -100.295 -2.46139 -47.5475 -2.46226 -13.1339 GPRESSURE: 249000 -49.3093 -7.5337 -17.7419 159.95 -62.5644 -16.8118 -107.597 -5.30321 19.7555 PRESSAVG: 249000 -4.77999 -25.6122 15.7942 -25.6121 51.4327 -12.5223 15.7942 -12.5223 -39.8283 GPRESSAVG: 249000 -4.58171 -25.3148 15.5742 -25.8578 51.3022 -12.0211 16.1405 -12.4747 -39.9685 TIMING: 249000 CPU: 643.628, 0.00257333/step Wall: 643.628, 0.00257333/step, 6.97014 hours remaining, 209.589844 MB of memory in use. ENERGY: 249000 592.2455 1796.0999 1741.2891 110.9188 -212225.2131 18208.5988 0.0000 0.0000 34554.0647 -155221.9964 299.6708 -189776.0611 -155126.6377 299.3674 -67.6612 -30.7061 563163.9597 2.2748 2.2507 WRITING COORDINATES TO DCD FILE MD.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 -98.6937 -287.546 -82.7435 -287.545 50.971 31.1212 -82.7444 31.123 76.2142 GPRESSURE: 250000 -122.632 -196.475 -63.3084 -237.756 121.747 42.8261 2.64092 40.8899 123.02 PRESSAVG: 250000 -33.8521 -4.1336 -13.419 -4.13357 -4.66671 2.51121 -13.419 2.51122 29.8234 GPRESSAVG: 250000 -33.5497 -4.55921 -13.1119 -3.36415 -4.68954 1.96763 -14.0184 2.7487 29.7963 TIMING: 250000 CPU: 646.258, 0.00263009/step Wall: 646.258, 0.00263009/step, 7.12315 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: 250000 593.1316 1735.5901 1745.7385 99.1555 -212317.4019 18246.0907 0.0000 0.0000 34591.4466 -155306.2490 299.9950 -189897.6955 -155208.5098 299.4076 9.4971 40.7116 562627.5239 -2.8985 -2.8143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 PRESSURE: 251000 -92.7351 74.3786 -50.6678 74.3767 -82.0021 96.9126 -50.6671 96.9118 -75.4967 GPRESSURE: 251000 -13.2992 106.977 -94.4278 3.37945 -96.2626 133.314 -27.1342 110.878 -35.2828 PRESSAVG: 251000 56.2896 7.26274 -9.41562 7.26272 -45.8548 -2.37017 -9.41566 -2.37015 -21.1164 GPRESSAVG: 251000 56.2473 7.42597 -9.72204 7.215 -45.8707 -1.60729 -9.23733 -3.07115 -21.0556 TIMING: 251000 CPU: 648.818, 0.00256058/step Wall: 648.818, 0.00256058/step, 6.93419 hours remaining, 209.589844 MB of memory in use. ENERGY: 251000 603.6174 1718.6613 1771.6328 104.8912 -212402.9688 18186.7042 0.0000 0.0000 34502.3258 -155515.1361 299.2221 -190017.4619 -155423.2277 299.2360 -83.4113 -48.2815 561874.6113 -3.5605 -3.5597 PRESSURE: 252000 -223.524 -36.398 15.6363 -36.3975 116.896 35.0646 15.6375 35.0655 18.0588 GPRESSURE: 252000 -183.141 -114.342 67.2436 -19.7921 161.358 36.9716 -52.0665 25.8737 41.6665 PRESSAVG: 252000 -7.15663 -3.33026 39.963 -3.33033 14.9822 -20.4725 39.963 -20.4725 -19.8727 GPRESSAVG: 252000 -7.16573 -3.57 40.0517 -3.09125 14.8686 -20.3703 40.392 -20.2849 -19.974 TIMING: 252000 CPU: 651.374, 0.00255532/step Wall: 651.374, 0.00255532/step, 6.91924 hours remaining, 209.589844 MB of memory in use. ENERGY: 252000 599.5285 1790.9081 1765.4235 116.9745 -212168.6118 18269.1457 0.0000 0.0000 34266.4809 -155360.1506 297.1767 -189626.6315 -155263.9036 298.9168 -29.5231 6.6277 562666.4580 -4.0157 -4.0904 LDB: ============= START OF LOAD BALANCING ============== 655.407 LDB: ============== END OF LOAD BALANCING =============== 655.407 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 655.409 LDB: ============= START OF LOAD BALANCING ============== 655.665 LDB: Largest compute 5788 load 0.018761 is 15.8% of average load 0.118925 LDB: Average compute 0.001329 is 1.1% of average load 0.118925 LDB: TIME 655.669 LOAD: AVG 0.118925 MAX 0.168482 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.641 MB LDB: TIME 655.669 LOAD: AVG 0.118925 MAX 0.168482 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: TIME 655.669 LOAD: AVG 0.118925 MAX 0.168482 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 655.671 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 655.676 PRESSURE: 253000 -141.651 -26.3547 -56.6166 -26.3556 -88.8431 -94.8292 -56.6158 -94.8282 -195.173 GPRESSURE: 253000 -144.888 -6.63943 8.1932 -7.96942 -18.7812 -46.7626 -123.814 -122.961 -165.085 PRESSAVG: 253000 8.20094 -18.001 18.2669 -18.001 23.7042 -12.1783 18.2669 -12.1783 -5.2517 GPRESSAVG: 253000 8.02971 -17.589 18.4303 -18.7596 23.6483 -12.3931 17.5833 -11.4021 -5.00408 TIMING: 253000 CPU: 653.948, 0.00257425/step Wall: 653.948, 0.00257425/step, 6.96979 hours remaining, 209.773438 MB of memory in use. ENERGY: 253000 591.6352 1738.6088 1773.2381 108.9373 -212057.0594 18140.7973 0.0000 0.0000 34490.2263 -155213.6163 299.1171 -189703.8426 -155118.8602 298.5960 -141.8891 -109.5847 563498.4873 8.8845 8.8913 PRESSURE: 254000 192.422 10.1792 -33.884 10.1778 15.7653 -192.832 -33.8848 -192.833 162.842 GPRESSURE: 254000 222.118 26.9672 -89.88 -11.8687 86.2471 -200.453 28.9906 -175.943 171.337 PRESSAVG: 254000 -0.0681258 6.50279 18.7712 6.50281 41.2005 -10.5715 18.7713 -10.5716 -34.3246 GPRESSAVG: 254000 0.162847 6.43846 18.8865 6.4844 41.3342 -10.4132 18.7751 -11.1153 -34.7533 TIMING: 254000 CPU: 656.518, 0.00257/step Wall: 656.518, 0.00257/step, 6.95756 hours remaining, 209.972656 MB of memory in use. ENERGY: 254000 620.1763 1787.1339 1761.4115 94.1376 -212198.3985 18364.9068 0.0000 0.0000 34612.8274 -154957.8049 300.1804 -189570.6323 -154874.9909 299.6462 123.6763 159.9008 561897.7314 2.2693 2.2479 PRESSURE: 255000 15.5778 -134.777 131.309 -134.778 42.6681 38.0766 131.31 38.0767 -7.01907 GPRESSURE: 255000 40.3541 -154.949 129.248 -164.689 88.3722 37.9784 107.602 49.7828 13.0076 PRESSAVG: 255000 7.75467 17.6431 -3.57361 17.6431 -12.6642 -1.74061 -3.5736 -1.74064 -7.52816 GPRESSAVG: 255000 7.63688 17.7378 -3.62733 17.6815 -12.7313 -1.82812 -3.36874 -1.75684 -7.16177 TIMING: 255000 CPU: 659.085, 0.00256701/step Wall: 659.085, 0.00256701/step, 6.94876 hours remaining, 209.972656 MB of memory in use. ENERGY: 255000 628.7881 1807.6826 1736.1204 107.3781 -212119.1046 18417.2747 0.0000 0.0000 34466.9095 -154954.9509 298.9149 -189421.8605 -154864.5896 300.3037 17.0756 47.2446 562126.7531 -4.1459 -4.0854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 255000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 255000 WRITING COORDINATES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 256000 235.316 -57.3232 94.6014 -57.322 -200.16 -134.376 94.6028 -134.376 204.439 GPRESSURE: 256000 205.09 80.7394 -24.3964 -110.151 -93.9925 -122.143 144.856 -120.98 227.907 PRESSAVG: 256000 17.6674 21.8406 27.2688 21.8406 7.55658 -31.7006 27.2688 -31.7006 -16.4421 GPRESSAVG: 256000 17.4982 21.799 26.8929 21.8555 7.6785 -31.3554 27.1889 -32.0105 -16.5152 TIMING: 256000 CPU: 661.679, 0.00259419/step Wall: 661.679, 0.00259419/step, 7.0216 hours remaining, 209.972656 MB of memory in use. ENERGY: 256000 585.8061 1784.7324 1772.0471 95.8940 -212059.1326 18197.8751 0.0000 0.0000 34725.6096 -154897.1684 301.1585 -189622.7780 -154796.7588 300.1292 79.8652 113.0014 561319.1255 2.9273 2.8872 LDB: ============= START OF LOAD BALANCING ============== 665.715 LDB: ============== END OF LOAD BALANCING =============== 665.716 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 665.717 LDB: ============= START OF LOAD BALANCING ============== 665.975 LDB: Largest compute 5788 load 0.020601 is 17.3% of average load 0.118853 LDB: Average compute 0.001331 is 1.1% of average load 0.118853 LDB: TIME 665.979 LOAD: AVG 0.118853 MAX 0.170068 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.75 MB LDB: TIME 665.979 LOAD: AVG 0.118853 MAX 0.170068 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.75 MB LDB: TIME 665.979 LOAD: AVG 0.118853 MAX 0.170068 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 665.981 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 665.985 PRESSURE: 257000 -106.384 71.7872 78.0657 71.7881 -47.6004 -68.7613 78.0649 -68.7618 -29.0757 GPRESSURE: 257000 -113.603 63.2704 22.1454 52.3128 -29.2702 -61.0827 21.7718 -132.842 56.1848 PRESSAVG: 257000 -16.0001 18.0451 48.2463 18.045 -8.30595 -6.40307 48.2463 -6.40303 17.2174 GPRESSAVG: 257000 -16.12 17.7741 48.4095 18.2727 -8.34607 -6.66434 48.198 -6.29664 17.211 TIMING: 257000 CPU: 664.262, 0.00258274/step Wall: 664.262, 0.00258274/step, 6.98989 hours remaining, 210.804688 MB of memory in use. ENERGY: 257000 659.0530 1711.5208 1738.8663 95.8058 -211709.9104 18121.8316 0.0000 0.0000 34638.4130 -154744.4199 300.4023 -189382.8329 -154651.5660 300.7133 -61.0202 -28.8961 562341.8290 -2.3629 -2.4183 PRESSURE: 258000 -27.1403 -11.3247 -1.59351 -11.3231 117.238 54.4236 -1.59401 54.4245 -49.9222 GPRESSURE: 258000 -30.8041 74.7447 3.0075 -81.4547 155.241 -2.01565 60.8176 73.4206 33.9971 PRESSAVG: 258000 23.0045 13.2523 -21.7433 13.2523 16.6455 -24.4212 -21.7433 -24.4212 -34.0492 GPRESSAVG: 258000 23.2847 13.5348 -21.898 13.1196 16.4543 -24.8598 -21.8292 -23.9277 -34.181 TIMING: 258000 CPU: 666.828, 0.00256574/step Wall: 666.828, 0.00256574/step, 6.94318 hours remaining, 210.804688 MB of memory in use. ENERGY: 258000 632.0059 1794.6226 1736.8693 107.3415 -211764.8902 18122.0799 0.0000 0.0000 34727.4515 -154644.5196 301.1745 -189371.9711 -154550.1290 300.8652 13.3919 52.8115 563459.5175 1.8669 1.8526 PRESSURE: 259000 -52.0344 152.293 -50.1421 152.293 -160.411 52.8725 -50.1417 52.8745 -53.922 GPRESSURE: 259000 -27.4285 87.8227 -92.8219 125.008 -125.55 59.5681 -65.9176 -6.6174 -6.80181 PRESSAVG: 259000 -7.33417 -6.65553 -26.3311 -6.65555 16.5302 -11.891 -26.3311 -11.891 -6.0684 GPRESSAVG: 259000 -7.48952 -6.71862 -25.998 -6.63342 16.7532 -11.9593 -26.4726 -12.1522 -5.78089 TIMING: 259000 CPU: 669.393, 0.00256548/step Wall: 669.393, 0.00256548/step, 6.94176 hours remaining, 210.804688 MB of memory in use. ENERGY: 259000 598.8305 1785.2829 1751.8285 99.4953 -211900.2135 18151.0545 0.0000 0.0000 34412.0569 -155101.6648 298.4392 -189513.7217 -155015.5439 300.2968 -88.7890 -53.2602 563667.5749 1.0425 1.1609 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 260000 -70.7488 -86.9972 -19.7169 -86.9965 -75.5775 157.481 -19.7177 157.481 -34.0001 GPRESSURE: 260000 -63.5241 -115.442 -72.6513 -21.0831 -83.4043 130.49 -30.0977 178.255 54.5183 PRESSAVG: 260000 6.52358 18.5103 -0.947989 18.5103 25.4381 -51.8851 -0.947978 -51.8851 -18.462 GPRESSAVG: 260000 6.65768 18.8279 -1.42862 18.2895 25.4078 -51.8559 -0.642733 -51.4468 -18.6643 TIMING: 260000 CPU: 671.968, 0.00257472/step Wall: 671.968, 0.00257472/step, 6.96604 hours remaining, 210.804688 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: 260000 590.5820 1769.2175 1767.0670 99.4303 -212312.7935 18314.8244 0.0000 0.0000 34513.5334 -155258.1388 299.3193 -189771.6722 -155164.6594 299.6556 -60.1088 -30.8034 563393.3206 4.4999 4.4671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 LDB: ============= START OF LOAD BALANCING ============== 676.004 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 676.005 LDB: =============== DONE WITH MIGRATION ================ 676.006 LDB: ============= START OF LOAD BALANCING ============== 676.263 LDB: Largest compute 5788 load 0.019894 is 16.7% of average load 0.118974 LDB: Average compute 0.001332 is 1.1% of average load 0.118974 LDB: TIME 676.267 LOAD: AVG 0.118974 MAX 0.167011 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.262 MB LDB: TIME 676.267 LOAD: AVG 0.118974 MAX 0.167011 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: TIME 676.267 LOAD: AVG 0.118974 MAX 0.167011 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 676.269 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 676.273 PRESSURE: 261000 154.501 4.39197 -122.26 4.39266 -85.3296 49.1621 -122.261 49.1639 -19.5608 GPRESSURE: 261000 163.608 33.1586 -61.1416 59.6901 -59.3469 1.05914 -102.4 -16.6637 35.9772 PRESSAVG: 261000 9.05227 7.87629 -12.9557 7.87633 -29.186 -7.58418 -12.9557 -7.5842 24.2605 GPRESSAVG: 261000 8.97531 8.09031 -12.9576 7.44692 -29.2503 -7.33949 -13.1876 -7.87813 24.2204 TIMING: 261000 CPU: 674.547, 0.00257899/step Wall: 674.547, 0.00257899/step, 6.97688 hours remaining, 210.035156 MB of memory in use. ENERGY: 261000 612.0132 1764.2075 1732.8732 103.6965 -212112.6206 18125.8338 0.0000 0.0000 34550.5347 -155223.4617 299.6402 -189773.9964 -155130.9170 299.6997 16.5369 46.7462 561747.5798 1.3756 1.3151 PRESSURE: 262000 102.961 -141.647 37.2339 -141.649 -202.841 140.787 37.234 140.787 -59.829 GPRESSURE: 262000 103.426 -169.701 -52.0534 -135.282 -165.125 53.08 64.0043 106.776 12.9192 PRESSAVG: 262000 -11.0471 10.3365 -7.76321 10.3365 -23.8962 25.1788 -7.7632 25.1788 39.4597 GPRESSAVG: 262000 -10.7726 10.198 -7.68759 10.6194 -24.1207 24.9352 -7.68999 25.1525 39.5228 TIMING: 262000 CPU: 677.109, 0.00256259/step Wall: 677.109, 0.00256259/step, 6.93179 hours remaining, 210.234375 MB of memory in use. ENERGY: 262000 591.8140 1771.7906 1757.8937 96.0073 -212191.0202 18225.3414 0.0000 0.0000 34433.9070 -155314.2663 298.6287 -189748.1733 -155218.2620 299.4147 -53.2364 -16.2597 561348.0145 1.5055 1.5432 PRESSURE: 263000 25.7046 68.1438 13.1993 68.1437 55.3804 -45.3259 13.1989 -45.3266 236.253 GPRESSURE: 263000 18.9072 59.7153 80.6037 139.292 142.931 40.9627 -104.323 -65.0953 249.126 PRESSAVG: 263000 43.6956 -2.45595 2.08344 -2.45594 -2.53451 23.977 2.08343 23.977 -16.5706 GPRESSAVG: 263000 43.3309 -2.45096 2.04184 -2.54512 -1.92331 24.4745 1.88281 23.6566 -16.5113 TIMING: 263000 CPU: 679.669, 0.00255947/step Wall: 679.669, 0.00255947/step, 6.92266 hours remaining, 210.234375 MB of memory in use. ENERGY: 263000 613.7215 1790.0502 1768.8972 101.7064 -213208.0710 18635.9959 0.0000 0.0000 34479.3017 -155818.3979 299.0224 -190297.6996 -155721.6520 299.0042 105.7793 136.9881 559604.1524 8.1968 8.2988 PRESSURE: 264000 137.046 -39.2463 26.6975 -39.2458 227.188 31.316 26.6971 31.3157 112.582 GPRESSURE: 264000 211.646 -89.7014 -3.68931 84.5858 241.608 -12.5982 83.7386 51.4923 126.161 PRESSAVG: 264000 13.2949 10.3982 37.0308 10.3982 -1.03559 -27.2664 37.0308 -27.2664 -8.97546 GPRESSAVG: 264000 13.1935 9.99317 36.6547 10.8051 -1.08133 -27.6081 37.2308 -26.9232 -8.69493 TIMING: 264000 CPU: 682.229, 0.00256064/step Wall: 682.229, 0.00256064/step, 6.92512 hours remaining, 210.234375 MB of memory in use. ENERGY: 264000 600.6101 1812.3725 1742.1450 108.2794 -212850.1941 18669.8508 0.0000 0.0000 34556.1914 -155360.7449 299.6892 -189916.9363 -155270.1000 298.6446 158.9386 193.1385 560859.4940 1.0946 1.1391 LDB: ============= START OF LOAD BALANCING ============== 686.264 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 686.264 LDB: =============== DONE WITH MIGRATION ================ 686.266 LDB: ============= START OF LOAD BALANCING ============== 686.523 LDB: Largest compute 5788 load 0.021078 is 17.7% of average load 0.118929 LDB: Average compute 0.001335 is 1.1% of average load 0.118929 LDB: TIME 686.527 LOAD: AVG 0.118929 MAX 0.168682 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.066 MB LDB: TIME 686.527 LOAD: AVG 0.118929 MAX 0.168682 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: TIME 686.527 LOAD: AVG 0.118929 MAX 0.168682 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: ============== END OF LOAD BALANCING =============== 686.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 686.534 WRITING COORDINATES TO DCD FILE MD.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 79.5229 203.309 -16.3146 203.31 -138.704 23.8372 -16.3139 23.836 73.693 GPRESSURE: 265000 131.203 180.789 -42.0473 185.905 -63.0827 -80.7803 45.8171 69.9789 41.1545 PRESSAVG: 265000 -10.9423 32.9349 -29.8775 32.9349 27.5329 -40.0334 -29.8775 -40.0334 -12.0496 GPRESSAVG: 265000 -10.9001 32.7313 -29.7693 32.8367 27.5649 -39.8167 -29.9175 -40.1565 -11.9305 TIMING: 265000 CPU: 684.877, 0.0026478/step Wall: 684.877, 0.0026478/step, 7.16009 hours remaining, 208.945312 MB of memory in use. ENERGY: 265000 577.6767 1792.3705 1793.9333 98.8863 -212304.6492 18172.7339 0.0000 0.0000 34713.0162 -155156.0323 301.0493 -189869.0485 -155058.3289 299.5632 4.8372 36.4249 561910.7183 1.5137 1.5781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 265000 PRESSURE: 266000 -73.7025 -135.994 254.667 -135.993 109.055 -98.3474 254.666 -98.3464 -6.96162 GPRESSURE: 266000 -70.6122 -154.86 208.883 -97.3481 165.54 -49.0609 283.576 -81.1879 43.1011 PRESSAVG: 266000 31.5343 -27.2211 32.8272 -27.2211 17.3213 -21.1972 32.8272 -21.1972 -14.0395 GPRESSAVG: 266000 31.5665 -26.6234 32.757 -27.6551 17.3261 -21.1075 32.6328 -21.5815 -13.9224 TIMING: 266000 CPU: 687.439, 0.00256211/step Wall: 687.439, 0.00256211/step, 6.92766 hours remaining, 209.082031 MB of memory in use. ENERGY: 266000 631.7724 1775.4263 1703.5172 89.8205 -212618.8865 18422.5143 0.0000 0.0000 34571.4601 -155424.3756 299.8216 -189995.8357 -155331.2450 299.2021 9.4636 46.0098 561845.8144 11.6054 11.6567 PRESSURE: 267000 220.855 -17.5664 -134.702 -17.5662 -26.527 37.8465 -134.702 37.8462 -154.993 GPRESSURE: 267000 257.021 -10.1182 -205.931 -89.3711 -2.02344 106.284 -96.8433 56.3927 -121.761 PRESSAVG: 267000 9.98021 29.5344 4.4591 29.5344 4.32512 28.7814 4.45912 28.7814 4.16388 GPRESSAVG: 267000 10.0811 29.3739 4.61746 29.7827 4.26014 28.7718 5.11371 29.2647 4.13612 TIMING: 267000 CPU: 690.002, 0.00256303/step Wall: 690.002, 0.00256303/step, 6.92944 hours remaining, 209.082031 MB of memory in use. ENERGY: 267000 639.4578 1777.3997 1759.2849 99.4316 -213011.3159 18610.2080 0.0000 0.0000 34601.3986 -155524.1353 300.0813 -190125.5339 -155435.8338 299.4668 13.1117 44.4121 561400.6669 6.1564 6.1591 PRESSURE: 268000 -183.733 -30.763 71.5021 -30.7641 41.8712 -189.909 71.5035 -189.909 -71.694 GPRESSURE: 268000 -142.927 -15.7758 24.5693 -76.0272 70.2183 -171.203 112.77 -222.639 -37.1931 PRESSAVG: 268000 -18.9733 22.1156 -9.42444 22.1156 18.9555 -4.80399 -9.4244 -4.80399 2.98099 GPRESSAVG: 268000 -18.8513 22.4974 -9.36998 21.9324 18.9504 -4.6622 -9.77992 -4.98117 2.72062 TIMING: 268000 CPU: 692.573, 0.00257047/step Wall: 692.573, 0.00257047/step, 6.94883 hours remaining, 209.082031 MB of memory in use. ENERGY: 268000 588.3186 1784.5778 1783.8051 99.8835 -212077.8014 17972.9155 0.0000 0.0000 34297.1268 -155551.1741 297.4425 -189848.3009 -155461.2147 299.3767 -71.1852 -36.6339 559881.7785 0.9877 0.9399 LDB: ============= START OF LOAD BALANCING ============== 696.608 LDB: ============== END OF LOAD BALANCING =============== 696.608 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 696.61 LDB: ============= START OF LOAD BALANCING ============== 696.867 LDB: Largest compute 5788 load 0.019837 is 16.7% of average load 0.118920 LDB: Average compute 0.001331 is 1.1% of average load 0.118920 LDB: TIME 696.871 LOAD: AVG 0.11892 MAX 0.169953 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.957 MB LDB: TIME 696.871 LOAD: AVG 0.11892 MAX 0.169953 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.957 MB LDB: TIME 696.871 LOAD: AVG 0.11892 MAX 0.169953 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.957 MB LDB: ============== END OF LOAD BALANCING =============== 696.873 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 696.877 PRESSURE: 269000 96.8307 -0.235106 85.0382 -0.235056 47.1442 -83.0963 85.0392 -83.096 79.0033 GPRESSURE: 269000 95.4035 63.9819 75.5852 -14.9288 111.583 44.0056 79.77 -144.98 107.793 PRESSAVG: 269000 -31.4278 -5.65287 -15.1005 -5.65286 37.9491 30.2831 -15.1005 30.283 -13.0351 GPRESSAVG: 269000 -31.6045 -5.59258 -15.2316 -5.96731 38.0796 30.3459 -14.8799 29.9645 -13.0132 TIMING: 269000 CPU: 695.158, 0.0025855/step Wall: 695.158, 0.0025855/step, 6.98874 hours remaining, 208.351562 MB of memory in use. ENERGY: 269000 568.7269 1762.8181 1759.0096 101.0037 -212431.9817 18194.4259 0.0000 0.0000 34498.1236 -155547.8739 299.1856 -190045.9976 -155447.8761 298.7311 74.3261 104.9264 561168.4792 -2.1713 -2.1794 PRESSURE: 270000 3.24549 12.727 -59.8668 12.7272 133.529 -163.382 -59.866 -163.381 31.9909 GPRESSURE: 270000 29.3344 16.1428 -121.564 18.6035 137.855 -243.744 19.9571 -201.607 102.164 PRESSAVG: 270000 25.6326 12.9397 -26.3558 12.9397 -19.1398 8.75905 -26.3558 8.75905 23.0553 GPRESSAVG: 270000 25.6294 12.7265 -26.8788 13.0869 -19.4113 8.47925 -26.4185 8.99203 23.2403 TIMING: 270000 CPU: 697.728, 0.00256973/step Wall: 697.728, 0.00256973/step, 6.94542 hours remaining, 208.554688 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: 270000 581.8738 1779.2398 1742.2655 101.2990 -212735.8637 18296.0198 0.0000 0.0000 34665.0872 -155570.0787 300.6336 -190235.1658 -155472.0251 298.9929 56.2551 89.7844 562261.6050 9.8494 9.8195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 WRITING COORDINATES TO DCD FILE MD.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 -51.1833 -62.9932 -68.9256 -62.9928 28.4251 154.875 -68.9257 154.874 185.852 GPRESSURE: 271000 -7.37914 2.50648 -107.118 -79.3451 69.9878 195.491 -74.573 76.0551 199.576 PRESSAVG: 271000 -37.005 30.6972 31.9277 30.6972 -4.06481 23.4279 31.9277 23.428 28.1375 GPRESSAVG: 271000 -36.9456 30.6585 32.1759 30.9236 -3.98821 23.0161 32.2666 23.6042 27.8057 TIMING: 271000 CPU: 700.326, 0.00259827/step Wall: 700.326, 0.00259827/step, 7.02184 hours remaining, 208.554688 MB of memory in use. ENERGY: 271000 581.2414 1776.4146 1751.6242 93.6442 -212376.0877 18390.6973 0.0000 0.0000 34389.9439 -155392.5220 298.2474 -189782.4660 -155305.7059 298.9947 54.3645 87.3950 562711.8424 -4.3108 -4.3760 PRESSURE: 272000 50.3226 3.05977 141.762 3.05814 24.43 -156.8 141.761 -156.799 -266.95 GPRESSURE: 272000 111.099 -63.6981 191.232 -72.2205 16.7804 -139.315 57.995 -176.466 -229.797 PRESSAVG: 272000 -1.09583 -14.7891 19.4908 -14.7891 -4.9761 12.9283 19.4908 12.9283 3.69446 GPRESSAVG: 272000 -1.43517 -14.8454 19.9723 -15.1684 -4.96373 13.1652 18.8699 13.1482 3.59981 TIMING: 272000 CPU: 702.887, 0.00256021/step Wall: 702.887, 0.00256021/step, 6.91824 hours remaining, 208.554688 MB of memory in use. ENERGY: 272000 577.5800 1775.5440 1728.1096 110.0323 -212595.9838 18318.5143 0.0000 0.0000 34461.3209 -155624.8827 298.8664 -190086.2036 -155533.8877 298.3700 -64.0659 -33.9724 562713.0997 -0.7925 -0.9330 LDB: ============= START OF LOAD BALANCING ============== 706.92 LDB: ============== END OF LOAD BALANCING =============== 706.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 706.922 LDB: ============= START OF LOAD BALANCING ============== 707.18 LDB: Largest compute 5788 load 0.017490 is 14.7% of average load 0.118947 LDB: Average compute 0.001330 is 1.1% of average load 0.118947 LDB: TIME 707.183 LOAD: AVG 0.118947 MAX 0.166477 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.383 MB LDB: TIME 707.184 LOAD: AVG 0.118947 MAX 0.166477 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.383 MB LDB: TIME 707.184 LOAD: AVG 0.118947 MAX 0.166477 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 707.186 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 707.19 PRESSURE: 273000 282.478 -123.238 14.6297 -123.239 -194.075 107.035 14.6301 107.036 353.673 GPRESSURE: 273000 361.932 -92.587 142.686 -177.579 -94.1213 114.162 -27.132 68.3905 272.482 PRESSAVG: 273000 -10.6117 -16.5747 3.53329 -16.5747 -15.488 12.0511 3.53326 12.0511 16.7818 GPRESSAVG: 273000 -10.508 -16.1128 3.20728 -16.7134 -15.28 12.0163 3.87908 11.6677 16.6349 TIMING: 273000 CPU: 705.454, 0.00256797/step Wall: 705.454, 0.00256797/step, 6.9385 hours remaining, 211.074219 MB of memory in use. ENERGY: 273000 570.2241 1764.7579 1748.3447 91.7898 -212503.4250 18458.3822 0.0000 0.0000 34743.1254 -155126.8010 301.3104 -189869.9264 -155036.1736 299.2677 147.3586 180.0975 561814.7964 -3.1060 -3.0510 PRESSURE: 274000 250.698 -54.9244 -149.253 -54.9236 43.7664 -53.5949 -149.253 -53.5947 -77.3911 GPRESSURE: 274000 236.302 7.54351 -104.161 -116.594 74.5158 -45.3947 -157.281 -60.9683 2.50198 PRESSAVG: 274000 -7.12395 -46.3024 -18.2445 -46.3024 -36.4255 -9.15236 -18.2445 -9.15236 42.4618 GPRESSAVG: 274000 -6.99845 -46.6702 -18.3306 -46.0019 -36.8094 -9.2322 -18.4957 -9.25754 42.7454 TIMING: 274000 CPU: 708.008, 0.00255359/step Wall: 708.008, 0.00255359/step, 6.89894 hours remaining, 211.074219 MB of memory in use. ENERGY: 274000 588.8364 1745.0963 1774.0961 100.3902 -212494.1854 18230.6437 0.0000 0.0000 34747.6662 -155307.4564 301.3498 -190055.1226 -155214.9028 299.8818 72.3577 104.4398 561753.1205 -0.3626 -0.3542 PRESSURE: 275000 40.036 -13.2697 65.708 -13.269 25.8095 173.154 65.7072 173.156 276.066 GPRESSURE: 275000 86.1462 9.94701 40.2841 -98.9558 63.4815 106.393 151.923 123.171 286.204 PRESSAVG: 275000 6.35293 -36.2021 35.871 -36.202 -23.1582 31.8766 35.871 31.8766 19.6877 GPRESSAVG: 275000 6.55322 -36.162 36.0098 -35.781 -23.1699 31.6897 35.8454 31.7347 19.6961 TIMING: 275000 CPU: 710.571, 0.00256306/step Wall: 710.571, 0.00256306/step, 6.92383 hours remaining, 211.074219 MB of memory in use. ENERGY: 275000 596.0365 1742.3016 1739.3058 95.4122 -212643.1725 18370.2620 0.0000 0.0000 34579.5195 -155520.3350 299.8915 -190099.8546 -155426.5528 299.8486 113.9706 145.2773 558473.5085 0.9608 1.0265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 275000 WRITING COORDINATES TO DCD FILE MD.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: 276000 -104.921 26.9067 -23.3334 26.9066 -107.667 184.221 -23.334 184.222 -60.4873 GPRESSURE: 276000 -92.4064 28.8813 -40.3674 50.2188 -128.697 149.272 -38.8061 180.943 49.8273 PRESSAVG: 276000 -14.0809 4.16724 11.9465 4.16723 -4.07184 0.487181 11.9465 0.487177 20.0162 GPRESSAVG: 276000 -14.1039 3.86299 11.6905 3.95559 -3.91 0.768812 11.8465 0.292931 19.9157 TIMING: 276000 CPU: 713.311, 0.00273964/step Wall: 713.311, 0.00273964/step, 7.40007 hours remaining, 211.074219 MB of memory in use. ENERGY: 276000 570.2850 1828.1471 1754.6601 101.0973 -212111.1415 18166.8112 0.0000 0.0000 34408.4250 -155281.7158 298.4077 -189690.1408 -155192.0329 299.1892 -91.0250 -57.0920 563676.0726 0.6212 0.6339 LDB: ============= START OF LOAD BALANCING ============== 717.346 LDB: ============== END OF LOAD BALANCING =============== 717.346 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 717.347 LDB: ============= START OF LOAD BALANCING ============== 717.606 LDB: Largest compute 5788 load 0.020880 is 17.6% of average load 0.118948 LDB: Average compute 0.001329 is 1.1% of average load 0.118948 LDB: TIME 717.609 LOAD: AVG 0.118948 MAX 0.170604 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.621 MB LDB: TIME 717.61 LOAD: AVG 0.118948 MAX 0.170604 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: TIME 717.61 LOAD: AVG 0.118948 MAX 0.170604 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 717.612 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 717.616 PRESSURE: 277000 158.204 47.5018 201.522 47.5019 83.1781 -37.0251 201.522 -37.0257 161.143 GPRESSURE: 277000 179.101 -35.283 157.73 118.998 122.344 21.5908 194.874 -38.3662 198.681 PRESSAVG: 277000 3.16433 4.43099 12.2058 4.43102 5.57665 -33.2365 12.2058 -33.2366 -5.5901 GPRESSAVG: 277000 3.12142 4.83406 11.8856 4.24374 5.52874 -33.7805 12.8254 -32.5967 -5.59323 TIMING: 277000 CPU: 715.888, 0.00257742/step Wall: 715.888, 0.00257742/step, 6.96118 hours remaining, 210.425781 MB of memory in use. ENERGY: 277000 586.5560 1753.2653 1762.0385 115.7212 -212410.8343 18336.4506 0.0000 0.0000 34572.7233 -155284.0794 299.8326 -189856.8027 -155187.5725 299.2380 134.1752 166.7085 561065.4813 1.0503 1.0190 PRESSURE: 278000 159.698 12.0651 86.3209 12.0656 130.284 -31.039 86.3215 -31.0381 57.5424 GPRESSURE: 278000 165.456 10.2241 45.4589 6.63651 181.649 -104.256 54.2897 -35.2238 104.673 PRESSAVG: 278000 23.6692 22.8441 -24.0582 22.8442 13.633 1.37928 -24.0582 1.37924 -14.5876 GPRESSAVG: 278000 23.7035 23.3161 -23.561 22.8473 13.6278 1.64746 -24.5375 0.868804 -14.7211 TIMING: 278000 CPU: 718.444, 0.00255592/step Wall: 718.444, 0.00255592/step, 6.9024 hours remaining, 210.425781 MB of memory in use. ENERGY: 278000 555.0090 1752.1229 1748.9322 99.9482 -212320.2687 18288.3862 0.0000 0.0000 34516.2910 -155359.5790 299.3432 -189875.8701 -155266.2789 298.7339 115.8416 150.5924 561217.5739 7.5715 7.5367 PRESSURE: 279000 8.58769 14.1881 45.7581 14.1878 144.178 39.6013 45.7566 39.6008 -314.637 GPRESSURE: 279000 82.6481 -76.8348 9.73035 40.3859 148.447 -8.29862 -20.849 13.7601 -278.8 PRESSAVG: 279000 -1.90261 -4.66373 0.620757 -4.6638 12.7824 15.5559 0.620732 15.5559 -6.8628 GPRESSAVG: 279000 -1.8069 -5.26931 0.585832 -4.18369 12.8643 15.5553 0.712245 15.7244 -6.98622 TIMING: 279000 CPU: 721.003, 0.00255885/step Wall: 721.003, 0.00255885/step, 6.90962 hours remaining, 210.425781 MB of memory in use. ENERGY: 279000 639.3994 1813.4337 1769.0300 95.1565 -212335.6198 18295.6673 0.0000 0.0000 34509.7210 -155213.2119 299.2862 -189722.9329 -155118.3269 299.6256 -53.9572 -15.9015 561905.6560 1.3390 1.3571 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 280000 WRITING COORDINATES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART COORDINATES PRESSURE: 280000 -27.8457 -104.792 74.8131 -104.792 -419.733 155.27 74.8142 155.27 -144.669 GPRESSURE: 280000 -17.515 -137.053 42.6703 -160.908 -335.157 178.815 -54.968 147.451 -134.25 PRESSAVG: 280000 -22.325 -35.9745 -3.76014 -35.9745 41.1747 -3.68886 -3.76018 -3.68884 3.18898 GPRESSAVG: 280000 -22.62 -35.8596 -3.86263 -36.2603 41.3437 -3.50821 -3.8309 -3.73988 3.36031 TIMING: 280000 CPU: 723.608, 0.0026054/step Wall: 723.608, 0.0026054/step, 7.03457 hours remaining, 210.554688 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: 280000 606.2523 1773.6100 1753.7062 106.8313 -212354.6882 18041.0541 0.0000 0.0000 34658.1128 -155415.1215 300.5731 -190073.2344 -155319.2484 298.9136 -197.4158 -162.3072 561766.3089 7.3462 7.3613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 WRITING VELOCITIES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 727.649 LDB: ============== END OF LOAD BALANCING =============== 727.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 727.651 LDB: ============= START OF LOAD BALANCING ============== 727.907 LDB: Largest compute 5788 load 0.021040 is 17.7% of average load 0.118904 LDB: Average compute 0.001329 is 1.1% of average load 0.118904 LDB: TIME 727.91 LOAD: AVG 0.118904 MAX 0.165339 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.094 MB LDB: TIME 727.91 LOAD: AVG 0.118904 MAX 0.165339 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.094 MB LDB: TIME 727.911 LOAD: AVG 0.118904 MAX 0.165339 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 727.912 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 727.917 PRESSURE: 281000 -29.329 85.6275 90.5538 85.6268 -24.891 -104.041 90.5541 -104.04 -31.8665 GPRESSURE: 281000 -7.06356 55.4657 140.118 19.888 -6.25375 -49.6707 108.172 -88.7508 35.1574 PRESSAVG: 281000 -52.3577 -8.22187 -2.00164 -8.22185 16.2351 7.4259 -2.00162 7.42592 37.9784 GPRESSAVG: 281000 -52.5376 -8.47615 -2.13725 -8.08174 16.2497 7.56833 -1.73267 7.62662 38.0503 TIMING: 281000 CPU: 726.186, 0.00257785/step Wall: 726.186, 0.00257785/step, 6.95949 hours remaining, 208.617188 MB of memory in use. ENERGY: 281000 583.6630 1801.0755 1742.5481 120.1609 -212499.4841 18397.8861 0.0000 0.0000 34431.6734 -155422.4770 298.6093 -189854.1504 -155329.2065 298.8944 -28.6955 7.2800 562476.2068 0.6186 0.5874 PRESSURE: 282000 -90.2041 1.29063 81.5196 1.28881 -150.692 -126.831 81.5192 -126.83 -125.202 GPRESSURE: 282000 -82.4083 -173.224 38.2018 0.211075 -102.557 -124.188 61.5072 -110.942 -78.4343 PRESSAVG: 282000 9.74049 11.6841 -0.373563 11.6841 -39.8771 -23.169 -0.373568 -23.169 34.7004 GPRESSAVG: 282000 9.87602 11.465 -0.176987 11.9343 -39.9573 -23.6581 -0.294785 -23.0214 34.7671 TIMING: 282000 CPU: 728.741, 0.00255434/step Wall: 728.741, 0.00255434/step, 6.8953 hours remaining, 209.121094 MB of memory in use. ENERGY: 282000 601.9542 1801.5527 1752.0984 103.3718 -211755.1415 18176.4235 0.0000 0.0000 34377.4741 -154942.2668 298.1393 -189319.7409 -154847.8901 299.6935 -122.0328 -87.8000 563932.1513 1.5213 1.5620 PRESSURE: 283000 -107.613 -34.6623 -54.9303 -34.6634 14.982 -70.0732 -54.9316 -70.0739 -221.896 GPRESSURE: 283000 -66.7726 -51.4326 -2.47198 19.9353 14.6589 -112.81 -80.7515 -105.071 -158.709 PRESSAVG: 283000 3.46794 12.1007 -12.0654 12.1007 2.60247 -32.925 -12.0654 -32.925 -2.21523 GPRESSAVG: 283000 3.34336 12.6467 -11.8288 11.5634 2.70062 -32.6279 -12.1349 -33.2313 -2.19758 TIMING: 283000 CPU: 731.301, 0.00256053/step Wall: 731.301, 0.00256053/step, 6.91129 hours remaining, 209.121094 MB of memory in use. ENERGY: 283000 615.3994 1711.0804 1763.5662 95.3523 -212007.3094 18027.4734 0.0000 0.0000 34655.2744 -155139.1632 300.5485 -189794.4377 -155042.2102 300.0540 -104.8424 -70.2743 563100.7906 1.2851 1.2821 PRESSURE: 284000 -91.0086 5.4501 71.4645 5.44807 -206.024 -45.1943 71.4643 -45.197 104.583 GPRESSURE: 284000 -107.203 31.8746 58.6134 -62.7263 -134.09 -130.315 148.425 121.971 138.203 PRESSAVG: 284000 -0.979914 -31.528 17.0684 -31.528 -8.41831 15.1568 17.0684 15.1568 1.78845 GPRESSAVG: 284000 -1.08155 -32.0374 16.751 -31.3135 -8.18173 15.2729 17.2723 15.1561 1.8071 TIMING: 284000 CPU: 733.862, 0.00256088/step Wall: 733.862, 0.00256088/step, 6.91154 hours remaining, 209.121094 MB of memory in use. ENERGY: 284000 551.3206 1735.9416 1764.4172 105.0549 -212106.3702 18148.5476 0.0000 0.0000 34424.1152 -155376.9731 298.5438 -189801.0883 -155284.3201 299.2670 -64.1501 -34.3631 564855.1519 -2.5366 -2.4854 LDB: ============= START OF LOAD BALANCING ============== 737.898 LDB: ============== END OF LOAD BALANCING =============== 737.898 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 737.899 LDB: ============= START OF LOAD BALANCING ============== 738.156 LDB: Largest compute 5788 load 0.019081 is 16.0% of average load 0.118928 LDB: Average compute 0.001329 is 1.1% of average load 0.118928 LDB: TIME 738.16 LOAD: AVG 0.118928 MAX 0.17228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.879 MB LDB: TIME 738.16 LOAD: AVG 0.118928 MAX 0.17228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209 MB LDB: TIME 738.16 LOAD: AVG 0.118928 MAX 0.17228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 738.162 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 738.166 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 285000 WRITING COORDINATES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART COORDINATES PRESSURE: 285000 -298.041 52.8203 -14.3021 52.8197 -356.054 24.6165 -14.3012 24.615 -198.791 GPRESSURE: 285000 -273.593 83.2543 0.121043 53.4281 -292.172 38.5165 -7.6703 61.1202 -193.548 PRESSAVG: 285000 46.9579 -8.35123 5.11293 -8.35118 -39.9779 2.06654 5.1129 2.06656 4.1829 GPRESSAVG: 285000 47.0708 -8.3636 5.13134 -8.65981 -39.9756 2.18811 4.81213 1.64787 4.24368 TIMING: 285000 CPU: 736.51, 0.00264812/step Wall: 736.51, 0.00264812/step, 7.14624 hours remaining, 210.335938 MB of memory in use. ENERGY: 285000 620.8900 1732.0968 1775.6561 95.7158 -212280.8521 18065.4088 0.0000 0.0000 34516.4368 -155474.6478 299.3444 -189991.0845 -155380.6245 298.9744 -284.2955 -253.1043 562175.3197 3.7210 3.7796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 285000 WRITING VELOCITIES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 286000 -46.0859 43.5694 -68.193 43.5688 -237.501 -29.2963 -68.1937 -29.2974 -81.434 GPRESSURE: 286000 39.1543 113.306 37.9507 -50.7044 -224.35 26.7088 -125.488 45.491 -75.0271 PRESSAVG: 286000 -0.445963 13.9887 19.1676 13.9887 33.3617 25.0699 19.1676 25.0699 -35.264 GPRESSAVG: 286000 -0.262945 13.7187 18.8719 14.1478 33.2588 24.7257 19.4932 25.5461 -35.5755 TIMING: 286000 CPU: 739.095, 0.00258461/step Wall: 739.095, 0.00258461/step, 6.97413 hours remaining, 210.335938 MB of memory in use. ENERGY: 286000 600.6975 1868.5445 1776.6126 93.3723 -211860.9161 18047.8338 0.0000 0.0000 34327.9989 -155145.8564 297.7102 -189473.8553 -155056.5158 299.1671 -121.6737 -86.7409 561217.6595 -0.7828 -0.8599 PRESSURE: 287000 -97.6143 -162.255 -48.9985 -162.255 81.3188 -147.494 -48.9993 -147.494 -49.8623 GPRESSURE: 287000 -56.3198 -78.55 -70.9701 -143.638 140.802 -7.34222 -78.7083 -257.373 -52.6639 PRESSAVG: 287000 3.20988 -37.04 -9.49736 -37.04 -20.958 11.2195 -9.49735 11.2195 15.2888 GPRESSAVG: 287000 2.91966 -36.8224 -8.79004 -36.877 -20.8264 11.3906 -10.0474 10.6419 15.2693 TIMING: 287000 CPU: 741.654, 0.00255975/step Wall: 741.654, 0.00255975/step, 6.90635 hours remaining, 210.335938 MB of memory in use. ENERGY: 287000 627.0307 1859.1647 1737.4475 98.0902 -212597.1268 18321.4925 0.0000 0.0000 34361.5718 -155592.3294 298.0014 -189953.9012 -155500.2185 299.0952 -22.0526 10.6062 562752.7934 -0.8198 -0.8791 PRESSURE: 288000 212.001 -71.9683 20.2314 -71.9681 -153.602 188.545 20.2319 188.545 118.38 GPRESSURE: 288000 235.717 -128.789 19.2932 5.50836 -93.6541 204.427 -55.6671 94.8632 129.216 PRESSAVG: 288000 22.5498 -33.1511 5.67562 -33.1511 -2.74139 -2.63869 5.67563 -2.63868 -18.0726 GPRESSAVG: 288000 22.5431 -32.8391 5.25035 -33.6637 -2.96353 -2.87074 5.79135 -2.26883 -17.9093 TIMING: 288000 CPU: 744.213, 0.00255857/step Wall: 744.213, 0.00255857/step, 6.90245 hours remaining, 210.335938 MB of memory in use. ENERGY: 288000 572.4830 1797.5347 1740.3028 100.2190 -212550.0714 18274.8288 0.0000 0.0000 34330.6980 -155734.0051 297.7336 -190064.7032 -155637.8294 298.9069 58.9267 90.4266 560783.9795 0.5786 0.5567 LDB: ============= START OF LOAD BALANCING ============== 748.248 LDB: ============== END OF LOAD BALANCING =============== 748.248 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 748.249 LDB: ============= START OF LOAD BALANCING ============== 748.505 LDB: Largest compute 5788 load 0.018958 is 15.9% of average load 0.118965 LDB: Average compute 0.001333 is 1.1% of average load 0.118965 LDB: TIME 748.509 LOAD: AVG 0.118965 MAX 0.169616 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.688 MB LDB: TIME 748.509 LOAD: AVG 0.118965 MAX 0.169616 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.707 MB LDB: TIME 748.509 LOAD: AVG 0.118965 MAX 0.169616 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.707 MB LDB: ============== END OF LOAD BALANCING =============== 748.511 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 748.515 PRESSURE: 289000 -80.3323 10.0281 -85.1745 10.0291 -111.686 -146.514 -85.1735 -146.515 22.1186 GPRESSURE: 289000 -28.1578 -5.68238 -13.9181 63.2717 -66.0161 -128.8 -160.971 -185.259 24.9161 PRESSAVG: 289000 -3.70233 13.1219 33.9075 13.1219 -12.4632 -15.6867 33.9075 -15.6867 25.569 GPRESSAVG: 289000 -3.60948 13.0256 34.3169 13.1918 -12.7314 -15.4317 33.6225 -15.7152 25.5754 TIMING: 289000 CPU: 746.787, 0.0025739/step Wall: 746.787, 0.0025739/step, 6.94309 hours remaining, 209.449219 MB of memory in use. ENERGY: 289000 632.1773 1775.2195 1766.5723 110.4827 -212510.8748 18259.2673 0.0000 0.0000 34666.5913 -155300.5644 300.6467 -189967.1557 -155202.0699 299.0327 -56.6333 -23.0859 560619.4015 3.1345 3.0782 PRESSURE: 290000 -90.7174 176.693 -83.2852 176.692 -61.5602 114.93 -83.2838 114.931 -382.4 GPRESSURE: 290000 -42.7039 91.5309 -49.2149 274.649 -102.767 48.8028 -83.635 163.173 -298.095 PRESSAVG: 290000 6.40946 38.1463 20.2824 38.1463 -8.21935 -6.43415 20.2824 -6.43416 2.59669 GPRESSAVG: 290000 6.26784 38.435 20.266 38.2853 -7.91843 -6.23058 20.4739 -6.24054 2.51124 TIMING: 290000 CPU: 749.346, 0.00255884/step Wall: 749.346, 0.00255884/step, 6.90175 hours remaining, 209.449219 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: 290000 627.6233 1804.4199 1750.0711 94.9718 -212036.3119 17939.0699 0.0000 0.0000 34630.7207 -155189.4352 300.3356 -189820.1559 -155095.1144 300.1105 -178.2260 -147.8555 561665.2431 0.2623 0.2869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 WRITING COORDINATES TO DCD FILE MD.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 38.6574 -145.95 -43.7636 -145.948 88.9339 -43.5972 -43.7633 -43.5983 101.518 GPRESSURE: 291000 99.3059 -206.163 -17.2597 -107.471 125.945 -64.2994 -87.5218 -1.66505 113.373 PRESSAVG: 291000 23.4581 -13.6123 -0.160694 -13.6123 5.11518 22.6669 -0.160689 22.6669 -14.4578 GPRESSAVG: 291000 23.5943 -13.6792 -0.228339 -13.8027 5.09827 22.4635 -0.18547 22.265 -14.4449 TIMING: 291000 CPU: 751.923, 0.00257752/step Wall: 751.923, 0.00257752/step, 6.95143 hours remaining, 209.648438 MB of memory in use. ENERGY: 291000 592.9491 1731.1738 1778.1695 96.8675 -212124.7605 18258.7263 0.0000 0.0000 34474.9368 -155191.9375 298.9845 -189666.8743 -155097.5422 299.5362 76.3698 112.8746 559844.4899 4.7052 4.7492 PRESSURE: 292000 167.129 105.694 -50.1136 105.693 -42.2502 -0.919781 -50.1134 -0.921158 94.1722 GPRESSURE: 292000 190.662 142.945 -109.788 81.0623 11.8249 18.3049 21.6297 -0.289516 114.018 PRESSAVG: 292000 22.4153 20.2346 -20.2626 20.2346 -18.8952 14.3656 -20.2626 14.3656 -1.11636 GPRESSAVG: 292000 22.2323 19.9694 -20.5704 20.5098 -18.8355 14.2099 -20.053 14.908 -1.11599 TIMING: 292000 CPU: 754.488, 0.00256458/step Wall: 754.488, 0.00256458/step, 6.91582 hours remaining, 209.648438 MB of memory in use. ENERGY: 292000 607.4001 1812.9801 1766.8609 107.3853 -212514.7227 18355.1533 0.0000 0.0000 34436.1710 -155428.7719 298.6483 -189864.9429 -155332.2290 299.6653 73.0172 105.5016 559936.8411 0.8013 0.7603 LDB: ============= START OF LOAD BALANCING ============== 758.523 LDB: ============== END OF LOAD BALANCING =============== 758.523 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 758.524 LDB: ============= START OF LOAD BALANCING ============== 758.782 LDB: Largest compute 5788 load 0.017799 is 15.0% of average load 0.118930 LDB: Average compute 0.001333 is 1.1% of average load 0.118930 LDB: TIME 758.786 LOAD: AVG 0.11893 MAX 0.174098 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.52 MB LDB: TIME 758.786 LOAD: AVG 0.11893 MAX 0.174098 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.598 MB LDB: TIME 758.786 LOAD: AVG 0.11893 MAX 0.174098 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.598 MB LDB: ============== END OF LOAD BALANCING =============== 758.788 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 758.792 PRESSURE: 293000 -28.2173 31.0887 -28.4729 31.0877 131.721 -5.65089 -28.4727 -5.6494 -131.191 GPRESSURE: 293000 -28.4447 80.6528 58.1508 96.5542 120.088 46.6376 -21.5801 -70.0038 -31.2956 PRESSAVG: 293000 8.15063 -7.58718 16.3849 -7.58718 -14.2522 2.54719 16.3849 2.5472 7.10592 GPRESSAVG: 293000 8.01122 -7.1987 16.7303 -7.69092 -14.3441 2.86997 15.8849 2.21525 7.29643 TIMING: 293000 CPU: 757.067, 0.0025787/step Wall: 757.067, 0.0025787/step, 6.95318 hours remaining, 210.226562 MB of memory in use. ENERGY: 293000 610.1249 1801.0573 1752.4798 103.6221 -212343.8733 18268.7661 0.0000 0.0000 34312.8812 -155494.9420 297.5791 -189807.8232 -155411.7968 298.8249 -9.2290 20.1159 560594.0670 0.3348 0.3212 PRESSURE: 294000 138.228 -128.194 17.6841 -128.194 140.513 88.3844 17.6838 88.3838 146.388 GPRESSURE: 294000 166.238 -189.309 -70.903 13.0201 145.262 6.11084 21.5196 242.952 212.535 PRESSAVG: 294000 30.7598 5.20617 -1.27853 5.20614 9.91617 -0.263846 -1.27856 -0.263845 -34.9142 GPRESSAVG: 294000 30.7479 5.22197 -1.62973 4.76519 9.84612 -0.296161 -0.592257 -0.144396 -34.9363 TIMING: 294000 CPU: 759.636, 0.00256955/step Wall: 759.636, 0.00256955/step, 6.9278 hours remaining, 210.226562 MB of memory in use. ENERGY: 294000 600.5091 1781.2297 1779.0466 111.7064 -212187.6553 18207.5080 0.0000 0.0000 34433.7082 -155273.9472 298.6270 -189707.6554 -155178.6162 298.8084 141.7095 174.6786 560320.8677 1.9206 1.8859 PRESSURE: 295000 -26.3982 53.9708 14.3214 53.9697 -27.1892 24.487 14.3193 24.487 76.0561 GPRESSURE: 295000 56.7636 12.8134 5.92685 51.8448 3.5052 84.7709 49.2177 -20.2315 71.2421 PRESSAVG: 295000 29.214 42.5393 4.1764 42.5393 0.325958 3.48497 4.17637 3.48502 -25.6422 GPRESSAVG: 295000 29.1792 43.0271 4.55163 42.5479 0.250524 3.62194 3.68876 3.33903 -25.4951 TIMING: 295000 CPU: 762.197, 0.00256071/step Wall: 762.197, 0.00256071/step, 6.90325 hours remaining, 210.226562 MB of memory in use. ENERGY: 295000 616.4585 1773.5333 1732.8783 100.0654 -212384.6876 18260.8220 0.0000 0.0000 34614.4693 -155286.4608 300.1946 -189900.9300 -155192.2359 299.5174 7.4896 43.8370 561896.6439 1.2993 1.3116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 295000 WRITING COORDINATES TO DCD FILE MD.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 1.86724 25.4727 -201.21 25.472 -0.501895 -57.6993 -201.21 -57.6981 39.9404 GPRESSURE: 296000 33.8987 85.9091 -211.309 29.552 21.8661 -12.8834 -149.572 -112.74 83.1351 PRESSAVG: 296000 -13.1189 10.7773 1.23211 10.7773 -19.9984 5.26887 1.23217 5.26893 41.3284 GPRESSAVG: 296000 -13.1966 10.0799 1.5938 11.1839 -20.1856 5.18805 1.1404 5.439 41.6164 TIMING: 296000 CPU: 764.816, 0.00261928/step Wall: 764.816, 0.00261928/step, 7.06041 hours remaining, 210.226562 MB of memory in use. ENERGY: 296000 628.0216 1747.9111 1731.4406 98.1198 -212355.0528 18454.9181 0.0000 0.0000 34478.8038 -155215.8378 299.0181 -189694.6416 -155123.4422 299.0690 13.7686 46.3000 562490.7010 2.7370 2.7447 LDB: ============= START OF LOAD BALANCING ============== 768.85 LDB: ============== END OF LOAD BALANCING =============== 768.851 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 768.852 LDB: ============= START OF LOAD BALANCING ============== 769.108 LDB: Largest compute 5788 load 0.018598 is 15.6% of average load 0.118881 LDB: Average compute 0.001332 is 1.1% of average load 0.118881 LDB: TIME 769.112 LOAD: AVG 0.118881 MAX 0.171205 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.945 MB LDB: TIME 769.112 LOAD: AVG 0.118881 MAX 0.171205 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.945 MB LDB: TIME 769.112 LOAD: AVG 0.118881 MAX 0.171205 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 769.114 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 769.118 PRESSURE: 297000 27.136 214.93 -37.1309 214.929 -291.846 66.1392 -37.1311 66.1402 -117.03 GPRESSURE: 297000 62.0907 127.523 -30.8655 216.801 -207.864 76.5555 -95.882 90.1746 -120.732 PRESSAVG: 297000 17.3873 -7.24715 -14.2039 -7.24713 1.88555 -0.221946 -14.2039 -0.221954 -3.96091 GPRESSAVG: 297000 17.5216 -7.22916 -14.4359 -6.93603 2.35869 -0.378169 -13.9397 -0.0752541 -4.46106 TIMING: 297000 CPU: 767.394, 0.00257776/step Wall: 767.394, 0.00257776/step, 6.94778 hours remaining, 210.023438 MB of memory in use. ENERGY: 297000 613.8128 1767.4650 1759.9848 94.2002 -212121.7614 18068.0568 0.0000 0.0000 34639.9946 -155178.2473 300.4160 -189818.2419 -155082.3658 299.6437 -127.2465 -88.8352 561863.1587 5.1040 5.1397 PRESSURE: 298000 26.4204 31.0069 -67.9977 31.0062 233.096 5.22162 -67.9977 5.22324 24.4329 GPRESSURE: 298000 66.1125 -17.117 -29.6489 39.7262 235.692 96.2011 -146.063 -78.1204 91.7841 PRESSAVG: 298000 -33.4151 -13.8776 -31.5985 -13.8776 22.0484 37.7213 -31.5985 37.7213 19.1123 GPRESSAVG: 298000 -33.1136 -13.9023 -31.6866 -14.0565 21.6918 37.735 -31.624 37.4047 19.5417 TIMING: 298000 CPU: 769.961, 0.00256742/step Wall: 769.961, 0.00256742/step, 6.9192 hours remaining, 210.226562 MB of memory in use. ENERGY: 298000 588.9115 1820.5651 1761.2239 101.3412 -212617.7187 18523.2879 0.0000 0.0000 34376.9402 -155445.4489 298.1347 -189822.3890 -155351.3670 299.2775 94.6497 131.1962 561551.1184 2.5819 2.7066 PRESSURE: 299000 -104.749 36.4039 -80.5829 36.4042 -14.3855 31.2041 -80.5817 31.2036 84.6692 GPRESSURE: 299000 -45.225 31.9077 -149.696 -34.6505 -6.83809 -0.70423 -16.1227 17.3781 103.691 PRESSAVG: 299000 5.77674 -31.3496 -6.39406 -31.3496 13.7768 27.1774 -6.39405 27.1774 -1.59997 GPRESSAVG: 299000 5.69144 -30.8202 -6.4376 -31.4293 13.9155 27.3151 -5.82388 27.165 -1.62011 TIMING: 299000 CPU: 772.525, 0.00256419/step Wall: 772.525, 0.00256419/step, 6.90977 hours remaining, 210.226562 MB of memory in use. ENERGY: 299000 633.2264 1739.2560 1787.7270 92.0994 -212714.0531 18483.0515 0.0000 0.0000 34523.4409 -155455.2519 299.4052 -189978.6928 -155362.2241 299.0553 -11.4885 17.2093 560931.5338 5.9845 5.9956 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 300000 72.1628 73.0818 -57.2285 73.0818 -127.349 23.659 -57.2275 23.6599 206.077 GPRESSURE: 300000 109.556 111.576 -38.1831 21.8853 -87.357 -31.8475 -55.8298 31.7749 232.974 PRESSAVG: 300000 31.0787 4.21279 -7.26633 4.21276 -8.04814 8.57473 -7.26631 8.57467 -9.20553 GPRESSAVG: 300000 31.008 3.65676 -7.04997 4.42711 -8.16176 8.69419 -7.73962 8.43467 -9.18595 TIMING: 300000 CPU: 775.133, 0.00260765/step Wall: 775.133, 0.00260765/step, 7.02618 hours remaining, 210.226562 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: 300000 602.4474 1794.6595 1755.5080 104.5718 -212644.8932 18350.4635 0.0000 0.0000 34430.8898 -155606.3533 298.6025 -190037.2431 -155517.5205 299.0314 50.2968 85.0574 560839.6494 4.6084 4.5534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 LDB: ============= START OF LOAD BALANCING ============== 779.173 LDB: ============== END OF LOAD BALANCING =============== 779.173 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 779.174 LDB: ============= START OF LOAD BALANCING ============== 779.432 LDB: Largest compute 5788 load 0.020048 is 16.9% of average load 0.118902 LDB: Average compute 0.001334 is 1.1% of average load 0.118902 LDB: TIME 779.436 LOAD: AVG 0.118902 MAX 0.170459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.516 MB LDB: TIME 779.436 LOAD: AVG 0.118902 MAX 0.170459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: TIME 779.436 LOAD: AVG 0.118902 MAX 0.170459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 779.438 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 779.442 PRESSURE: 301000 216.659 13.5246 42.1138 13.5252 87.4212 -57.7975 42.1141 -57.7971 -74.0341 GPRESSURE: 301000 214.66 54.1748 -40.8909 -1.03098 131.251 -18.9701 108.59 -56.3603 -28.7708 PRESSAVG: 301000 39.1261 -8.71991 20.1224 -8.71984 -17.5786 6.96295 20.1224 6.96292 -19.7005 GPRESSAVG: 301000 39.1686 -8.6655 20.5965 -8.76625 -17.4882 6.88691 19.8253 7.59183 -19.9607 TIMING: 301000 CPU: 777.718, 0.00258532/step Wall: 777.718, 0.00258532/step, 6.96528 hours remaining, 210.351562 MB of memory in use. ENERGY: 301000 574.8429 1776.9730 1792.9970 101.7925 -212466.3705 18360.4024 0.0000 0.0000 34338.5862 -155520.7765 297.8020 -189859.3627 -155432.9414 298.3777 76.6821 105.7134 560187.4798 0.6157 0.5732 PRESSURE: 302000 -290.274 -88.7469 -8.06543 -88.7456 11.5078 80.1278 -8.06476 80.1279 166.185 GPRESSURE: 302000 -220.112 24.7572 -33.6524 -118.162 26.0873 89.1551 4.16385 63.0562 195.637 PRESSAVG: 302000 13.7073 -16.8758 35.3623 -16.8758 8.80967 -9.38911 35.3623 -9.38909 -19.9798 GPRESSAVG: 302000 13.8965 -16.9634 34.9264 -16.7351 8.57289 -9.28156 35.5069 -9.74781 -19.8503 TIMING: 302000 CPU: 780.285, 0.00256675/step Wall: 780.285, 0.00256675/step, 6.91453 hours remaining, 210.460938 MB of memory in use. ENERGY: 302000 600.0928 1802.4548 1762.3774 107.8453 -212272.9230 18194.3600 0.0000 0.0000 34471.9955 -155333.7973 298.9590 -189805.7928 -155244.4879 299.3712 -37.5270 0.5372 561592.3791 0.8457 0.8730 PRESSURE: 303000 161.55 -69.2871 -124.144 -69.2872 -170.322 -4.26216 -124.143 -4.26264 210.028 GPRESSURE: 303000 217.63 -123.102 -95.2496 -27.2264 -89.1321 21.3978 -115.578 34.1391 164.74 PRESSAVG: 303000 -10.5179 2.84467 16.4637 2.84469 2.52842 9.16437 16.4637 9.16433 17.7071 GPRESSAVG: 303000 -10.4618 2.5236 16.1728 2.9834 2.7546 9.44598 16.7404 9.37521 17.3413 TIMING: 303000 CPU: 782.847, 0.00256143/step Wall: 782.847, 0.00256143/step, 6.8995 hours remaining, 210.460938 MB of memory in use. ENERGY: 303000 616.2338 1771.1620 1750.1972 111.4170 -212480.3210 18362.7186 0.0000 0.0000 34557.0072 -155311.5850 299.6963 -189868.5923 -155217.2936 299.3138 67.0854 97.7460 560494.3530 3.2392 3.2114 PRESSURE: 304000 47.7162 22.4774 -201.79 22.477 -283.573 -11.9836 -201.789 -11.9825 -173.854 GPRESSURE: 304000 69.974 -25.4398 -178.602 54.2351 -193.07 -141.391 -118.095 75.3595 -196.492 PRESSAVG: 304000 26.4252 -6.43251 -31.0217 -6.43252 -12.0796 -26.2432 -31.0217 -26.2432 -3.30374 GPRESSAVG: 304000 26.3266 -6.17411 -30.5716 -6.86088 -11.87 -26.7714 -31.2767 -25.81 -3.24643 TIMING: 304000 CPU: 785.415, 0.00256861/step Wall: 785.415, 0.00256861/step, 6.91811 hours remaining, 210.460938 MB of memory in use. ENERGY: 304000 584.0860 1767.4151 1765.4247 111.3276 -211785.6308 17869.8052 0.0000 0.0000 34828.1796 -154859.3926 302.0480 -189687.5721 -154760.9675 300.2404 -136.5702 -106.5294 562202.5556 3.6806 3.7367 LDB: ============= START OF LOAD BALANCING ============== 789.452 LDB: ============== END OF LOAD BALANCING =============== 789.452 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 789.453 LDB: ============= START OF LOAD BALANCING ============== 789.711 LDB: Largest compute 5787 load 0.019551 is 16.4% of average load 0.118926 LDB: Average compute 0.001333 is 1.1% of average load 0.118926 LDB: TIME 789.715 LOAD: AVG 0.118926 MAX 0.170892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.855 MB LDB: TIME 789.715 LOAD: AVG 0.118926 MAX 0.170892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.855 MB LDB: TIME 789.715 LOAD: AVG 0.118926 MAX 0.170892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.855 MB LDB: ============== END OF LOAD BALANCING =============== 789.717 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 789.721 PRESSURE: 305000 8.16355 -126.94 28.5157 -126.941 -187.029 -104.389 28.5155 -104.39 -136.325 GPRESSURE: 305000 40.514 -183.449 110.853 -123.239 -101.623 -119.545 35.7179 -100.711 -156.794 PRESSAVG: 305000 -3.65089 -23.8394 -11.9083 -23.8395 3.93968 -1.85914 -11.9083 -1.85911 -1.89826 GPRESSAVG: 305000 -3.82801 -24.1215 -12.1967 -23.5271 3.90779 -1.3151 -12.0123 -2.53334 -1.80369 TIMING: 305000 CPU: 787.997, 0.00258129/step Wall: 787.997, 0.00258129/step, 6.95155 hours remaining, 210.648438 MB of memory in use. ENERGY: 305000 582.5982 1809.4334 1791.9872 112.8651 -211454.4772 17874.6147 0.0000 0.0000 34527.5767 -154755.4019 299.4411 -189282.9786 -154658.9235 301.0058 -105.0638 -72.6342 562368.5716 -0.5365 -0.5746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 305000 WRITING COORDINATES TO DCD FILE MD.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 -268.62 -37.3631 -99.842 -37.3632 -46.8445 -68.1961 -99.8414 -68.1987 -292.15 GPRESSURE: 306000 -216.987 -98.6753 -132.549 -31.5253 -33.2796 -60.9982 -77.421 -47.3396 -251.184 PRESSAVG: 306000 25.2654 5.7386 -22.6612 5.73862 -14.9356 12.8847 -22.6611 12.8847 -11.2544 GPRESSAVG: 306000 25.1134 5.74637 -22.7958 5.75007 -15.0572 12.4058 -22.7594 13.2468 -10.9465 TIMING: 306000 CPU: 790.572, 0.0025754/step Wall: 790.572, 0.0025754/step, 6.93499 hours remaining, 210.851562 MB of memory in use. ENERGY: 306000 611.7087 1763.8284 1773.4890 106.5437 -212047.5764 18009.9617 0.0000 0.0000 34575.6597 -155206.3853 299.8581 -189782.0450 -155116.6530 300.1557 -202.5379 -167.1502 563062.6342 -0.3082 -0.2968 PRESSURE: 307000 -86.5579 128.456 -170.849 128.455 11.6239 -38.3971 -170.849 -38.3966 -35.8579 GPRESSURE: 307000 -15.8479 203.362 -176.17 113.516 62.5592 3.39705 -186.508 -54.1232 -51.6007 PRESSAVG: 307000 2.76476 18.7098 -18.8381 18.7098 -3.23873 -6.1649 -18.8381 -6.16492 10.5107 GPRESSAVG: 307000 2.75871 18.7357 -18.9032 18.5341 -3.23878 -5.81383 -18.9391 -6.28284 10.3154 TIMING: 307000 CPU: 793.132, 0.00256028/step Wall: 793.132, 0.00256028/step, 6.89356 hours remaining, 210.851562 MB of memory in use. ENERGY: 307000 613.2542 1789.0030 1765.3931 99.3963 -212423.7233 18317.7798 0.0000 0.0000 34428.8800 -155410.0170 298.5851 -189838.8970 -155321.4600 299.0005 -36.9307 -1.6298 562010.6737 3.3456 3.2784 PRESSURE: 308000 -191.366 36.1494 -14.4973 36.1497 -58.4197 264.122 -14.4972 264.122 -28.5614 GPRESSURE: 308000 -161.596 98.8894 19.2477 102.317 18.1968 321.925 -2.58325 238.918 -42.3769 PRESSAVG: 308000 10.8091 7.35534 -15.9416 7.35533 -2.01607 5.61863 -15.9416 5.61861 -1.68211 GPRESSAVG: 308000 10.7361 7.31863 -15.8655 7.15231 -2.01693 5.0619 -15.8272 6.07884 -1.70189 TIMING: 308000 CPU: 795.695, 0.00256286/step Wall: 795.695, 0.00256286/step, 6.89978 hours remaining, 210.851562 MB of memory in use. ENERGY: 308000 630.3247 1789.9624 1772.8441 106.6003 -212652.5095 18250.1843 0.0000 0.0000 34427.2579 -155675.3358 298.5710 -190102.5937 -155583.6496 297.9696 -92.7825 -61.9253 561436.2501 2.3703 2.3391 LDB: ============= START OF LOAD BALANCING ============== 799.73 LDB: ============== END OF LOAD BALANCING =============== 799.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 799.732 LDB: ============= START OF LOAD BALANCING ============== 799.988 LDB: Largest compute 5787 load 0.019112 is 16.1% of average load 0.118931 LDB: Average compute 0.001332 is 1.1% of average load 0.118931 LDB: TIME 799.992 LOAD: AVG 0.118931 MAX 0.172945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.684 MB LDB: TIME 799.992 LOAD: AVG 0.118931 MAX 0.172945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.762 MB LDB: TIME 799.992 LOAD: AVG 0.118931 MAX 0.172945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 799.994 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 799.999 PRESSURE: 309000 54.8398 -143.428 135.299 -143.428 -247.093 -138.695 135.298 -138.695 -134.35 GPRESSURE: 309000 111.559 -81.5425 187.658 -189.36 -239.351 -160.965 30.0458 -117.075 -111.196 PRESSAVG: 309000 -8.97173 -14.3181 -17.9077 -14.3181 -13.4614 7.84528 -17.9077 7.84529 5.99419 GPRESSAVG: 309000 -9.0857 -14.1383 -17.6339 -13.8664 -13.6982 7.9627 -17.8872 7.53924 6.17078 TIMING: 309000 CPU: 798.274, 0.00257883/step Wall: 798.274, 0.00257883/step, 6.94207 hours remaining, 209.941406 MB of memory in use. ENERGY: 309000 598.1910 1784.5998 1735.5171 108.4928 -212595.6773 18199.7774 0.0000 0.0000 34431.3592 -155737.7401 298.6066 -190169.0993 -155643.5529 297.7680 -108.8677 -79.6627 562230.8277 -5.4796 -5.5377 PRESSURE: 310000 86.5944 129.964 136.504 129.963 -117.504 -92.997 136.504 -92.9967 120.377 GPRESSURE: 310000 96.3315 112.654 127.218 94.0547 -83.3592 -72.9728 153.892 -117.993 177.02 PRESSAVG: 310000 -38.9612 -10.066 0.923925 -10.066 0.433287 -10.4084 0.923874 -10.4084 18.6448 GPRESSAVG: 310000 -38.8303 -9.83552 0.867748 -9.90599 0.391888 -10.9239 1.11153 -10.2779 18.781 TIMING: 310000 CPU: 800.84, 0.00256631/step Wall: 800.84, 0.00256631/step, 6.90765 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: 310000 595.1045 1743.3880 1786.6206 98.1389 -212175.4979 18315.7506 0.0000 0.0000 34480.6978 -155155.7975 299.0345 -189636.4954 -155057.1109 298.8677 29.8226 63.3306 561638.4912 -6.6277 -6.5525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 310000 WRITING COORDINATES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 311000 413.653 133.794 0.871395 133.793 -15.7476 156.714 0.871211 156.715 -93.3695 GPRESSURE: 311000 463.914 118.747 -2.69059 150.211 -4.30182 201.172 18.0089 90.3857 -57.7669 PRESSAVG: 311000 -37.7925 -30.1128 12.5241 -30.1128 14.3124 -44.9149 12.5241 -44.9148 21.1379 GPRESSAVG: 311000 -37.722 -30.5666 12.7539 -30.2225 14.5415 -44.5224 12.5757 -45.4722 20.8593 TIMING: 311000 CPU: 803.53, 0.00268945/step Wall: 803.53, 0.00268945/step, 7.23837 hours remaining, 209.941406 MB of memory in use. ENERGY: 311000 622.3826 1740.8360 1764.5845 97.4695 -212983.9441 18575.1686 0.0000 0.0000 34677.4700 -155506.0328 300.7410 -190183.5028 -155417.0155 299.3506 101.5120 133.9485 560687.9683 -0.7807 -0.7737 PRESSURE: 312000 -141.63 106.518 165.856 106.519 13.9936 11.2912 165.855 11.2926 -19.1849 GPRESSURE: 312000 -97.4564 110.951 147.848 140.512 37.3868 18.2387 115.98 14.8629 8.38127 PRESSAVG: 312000 28.3213 -14.1906 -5.39902 -14.1906 -10.3543 7.24914 -5.39898 7.24916 -5.5416 GPRESSAVG: 312000 28.4194 -14.1075 -5.14458 -13.8458 -10.2916 7.1786 -5.6163 7.51234 -5.38764 TIMING: 312000 CPU: 806.092, 0.00256223/step Wall: 806.092, 0.00256223/step, 6.89524 hours remaining, 209.941406 MB of memory in use. ENERGY: 312000 620.3645 1738.2505 1755.2184 118.8722 -212028.3637 18218.4178 0.0000 0.0000 34282.9773 -155294.2630 297.3198 -189577.2404 -155195.5590 298.6407 -48.9406 -17.2294 561776.1720 4.1418 4.2467 LDB: ============= START OF LOAD BALANCING ============== 810.126 LDB: ============== END OF LOAD BALANCING =============== 810.126 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 810.128 LDB: ============= START OF LOAD BALANCING ============== 810.384 LDB: Largest compute 5788 load 0.019106 is 16.1% of average load 0.118903 LDB: Average compute 0.001328 is 1.1% of average load 0.118903 LDB: TIME 810.388 LOAD: AVG 0.118903 MAX 0.172458 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.367 MB LDB: TIME 810.388 LOAD: AVG 0.118903 MAX 0.172458 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.367 MB LDB: TIME 810.388 LOAD: AVG 0.118903 MAX 0.172458 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.367 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 810.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 810.394 PRESSURE: 313000 81.0769 60.9053 156.052 60.9052 5.10619 64.0562 156.051 64.0551 -98.4357 GPRESSURE: 313000 138.986 147.95 214.218 -7.91235 20.4381 134.778 135.882 54.8301 -75.8642 PRESSAVG: 313000 -22.7517 12.8412 -5.80493 12.8412 24.0783 -15.5235 -5.80501 -15.5235 5.21723 GPRESSAVG: 313000 -22.6428 12.7769 -5.94046 12.8272 24.0699 -15.6441 -5.74536 -15.5334 5.11958 TIMING: 313000 CPU: 808.664, 0.0025717/step Wall: 808.664, 0.0025717/step, 6.92003 hours remaining, 209.406250 MB of memory in use. ENERGY: 313000 590.6346 1777.2721 1789.7064 105.5253 -212250.5092 18314.3992 0.0000 0.0000 34372.5109 -155300.4606 298.0962 -189672.9715 -155207.3756 299.6034 -4.0842 27.8534 561586.1409 2.1812 2.1822 PRESSURE: 314000 80.8022 -40.9036 -8.56751 -40.9054 71.42 37.0794 -8.56686 37.0801 279.617 GPRESSURE: 314000 56.6577 -61.5983 14.5678 -47.1901 167.27 -13.4166 30.3881 77.1981 298.823 PRESSAVG: 314000 -25.3125 13.4957 -13.3005 13.4957 7.25747 12.4875 -13.3006 12.4874 9.44777 GPRESSAVG: 314000 -25.762 13.2573 -13.1601 13.0219 7.31386 12.3248 -13.4319 12.4292 9.45501 TIMING: 314000 CPU: 811.226, 0.00256213/step Wall: 811.226, 0.00256213/step, 6.89355 hours remaining, 209.605469 MB of memory in use. ENERGY: 314000 564.8337 1852.6827 1775.1336 120.1615 -212483.9300 18292.2834 0.0000 0.0000 34726.8280 -155152.0071 301.1691 -189878.8351 -155062.9185 299.4934 143.9463 174.2503 559825.8592 -2.8691 -2.9977 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 315000 WRITING COORDINATES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART COORDINATES PRESSURE: 315000 264.412 18.7193 -29.4751 18.7188 5.26146 14.5752 -29.4735 14.5751 205.986 GPRESSURE: 315000 276.399 31.2019 -45.097 23.0977 21.8763 52.74 -106.679 35.9844 274.065 PRESSAVG: 315000 -1.311 28.1645 -26.7746 28.1645 22.9078 -0.474652 -26.7746 -0.474668 -26.8348 GPRESSAVG: 315000 -1.32635 28.173 -27.2661 27.9512 22.4445 0.0955804 -26.613 -0.776781 -26.6106 TIMING: 315000 CPU: 813.827, 0.00260133/step Wall: 813.827, 0.00260133/step, 6.99831 hours remaining, 209.605469 MB of memory in use. ENERGY: 315000 609.6699 1771.1545 1743.5425 103.8631 -212191.0816 18279.2485 0.0000 0.0000 34528.0693 -155155.5337 299.4453 -189683.6031 -155070.1777 300.1935 158.5531 190.7802 560674.0269 -1.7460 -1.8308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 315000 WRITING VELOCITIES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 316000 21.1987 -1.36357 18.7043 -1.36589 -177.185 90.1542 18.7033 90.1531 -65.9033 GPRESSURE: 316000 93.316 -29.331 60.8804 26.2956 -77.887 83.0879 12.3398 15.2162 -130.338 PRESSAVG: 316000 4.92074 3.16683 15.827 3.16681 -0.417833 -11.7285 15.8271 -11.7285 3.02321 GPRESSAVG: 316000 4.87718 3.10724 16.2792 3.16277 -0.349891 -12.1767 15.964 -11.3314 2.97778 TIMING: 316000 CPU: 816.408, 0.00258094/step Wall: 816.408, 0.00258094/step, 6.94272 hours remaining, 209.605469 MB of memory in use. ENERGY: 316000 626.2410 1780.3908 1765.8430 83.8187 -212022.3128 18120.9140 0.0000 0.0000 34695.2546 -154949.8508 300.8952 -189645.1053 -154857.6126 300.4791 -73.9633 -38.3029 561316.4534 2.5087 2.5017 LDB: ============= START OF LOAD BALANCING ============== 820.445 LDB: ============== END OF LOAD BALANCING =============== 820.445 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 820.447 LDB: ============= START OF LOAD BALANCING ============== 820.705 LDB: Largest compute 5788 load 0.018872 is 15.9% of average load 0.118890 LDB: Average compute 0.001331 is 1.1% of average load 0.118890 LDB: TIME 820.709 LOAD: AVG 0.11889 MAX 0.17433 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.855 MB LDB: TIME 820.709 LOAD: AVG 0.11889 MAX 0.17433 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.859 MB LDB: TIME 820.709 LOAD: AVG 0.11889 MAX 0.17433 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 820.711 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 820.715 PRESSURE: 317000 -123.602 43.8476 -73.4977 43.8467 -158.532 16.8356 -73.4981 16.8351 -147.031 GPRESSURE: 317000 -44.9446 143.18 -6.29255 -35.6942 -185.792 15.8585 -132.218 27.5531 -93.9245 PRESSAVG: 317000 -1.53036 19.6603 30.4123 19.6603 -11.2221 -7.65315 30.4123 -7.6532 14.0558 GPRESSAVG: 317000 -1.60644 19.8558 30.1326 19.863 -11.1928 -7.72575 30.8531 -7.87968 14.0523 TIMING: 317000 CPU: 818.988, 0.00257981/step Wall: 818.988, 0.00257981/step, 6.93897 hours remaining, 208.855469 MB of memory in use. ENERGY: 317000 638.2112 1801.8204 1770.3713 99.4677 -211921.6511 17898.4441 0.0000 0.0000 34467.2265 -155246.1099 298.9177 -189713.3365 -155150.3479 299.9490 -143.0554 -108.2202 561110.2398 0.4345 0.4177 PRESSURE: 318000 -56.9365 13.7317 -94.1636 13.7309 51.3621 24.2181 -94.1625 24.2166 46.4774 GPRESSURE: 318000 -5.58226 13.4154 -109.091 7.16491 18.1388 60.44 -61.8177 -35.3854 119.632 PRESSAVG: 318000 -28.1759 38.4767 -6.97118 38.4768 29.4124 -16.2306 -6.97119 -16.2307 1.0298 GPRESSAVG: 318000 -27.9025 38.0454 -6.94349 38.738 29.3819 -15.9948 -7.33997 -16.2188 0.837228 TIMING: 318000 CPU: 821.555, 0.00256713/step Wall: 821.555, 0.00256713/step, 6.90414 hours remaining, 208.855469 MB of memory in use. ENERGY: 318000 579.4805 1780.9022 1746.3282 96.8688 -212308.5983 18239.3155 0.0000 0.0000 34462.2849 -155403.4184 298.8748 -189865.7032 -155310.6026 299.2325 13.6343 44.0628 560512.2726 0.7554 0.7722 PRESSURE: 319000 -13.3235 156.727 78.3546 156.727 46.9929 -84.0641 78.3558 -84.0641 140.476 GPRESSURE: 319000 25.4279 171.097 35.5523 193.774 70.6374 -83.2216 30.4322 -70.5462 177.368 PRESSAVG: 319000 -13.9705 10.7556 8.50804 10.7557 -38.6649 -36.0148 8.50807 -36.0148 54.055 GPRESSAVG: 319000 -14.0394 10.8412 8.89148 10.3922 -38.4289 -36.2158 8.46255 -35.7618 54.0226 TIMING: 319000 CPU: 824.114, 0.00255878/step Wall: 824.114, 0.00255878/step, 6.88099 hours remaining, 208.855469 MB of memory in use. ENERGY: 319000 622.3765 1786.6997 1765.5260 107.7945 -212456.8089 18376.5952 0.0000 0.0000 34700.7947 -155097.0223 300.9433 -189797.8170 -154999.8469 299.6534 58.0483 91.1443 560183.7924 0.4732 0.5181 PRESSURE: 320000 -293.125 14.6827 49.1718 14.6836 -305.286 107.868 49.1713 107.868 -129.656 GPRESSURE: 320000 -243.736 9.36202 13.4508 41.3858 -240.155 7.6372 126.633 185.163 -154.52 PRESSAVG: 320000 23.8982 12.1455 25.3476 12.1455 20.2559 11.8854 25.3477 11.8854 -14.2657 GPRESSAVG: 320000 23.5169 12.713 25.4461 12.1126 20.4109 11.5709 24.9854 12.2592 -14.1469 TIMING: 320000 CPU: 826.682, 0.00256838/step Wall: 826.682, 0.00256838/step, 6.90609 hours remaining, 208.855469 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: 320000 594.7793 1795.2256 1737.2378 101.2201 -211803.7443 17808.6392 0.0000 0.0000 34392.9921 -155373.6502 298.2739 -189766.6423 -155283.0941 299.4862 -242.6889 -212.8039 562192.6583 9.9628 9.9269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 WRITING COORDINATES TO DCD FILE MD.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 ============== 830.734 LDB: ============== END OF LOAD BALANCING =============== 830.735 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 830.736 LDB: ============= START OF LOAD BALANCING ============== 830.993 LDB: Largest compute 5788 load 0.019435 is 16.3% of average load 0.119003 LDB: Average compute 0.001333 is 1.1% of average load 0.119003 LDB: TIME 830.997 LOAD: AVG 0.119003 MAX 0.172846 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.008 MB LDB: TIME 830.997 LOAD: AVG 0.119003 MAX 0.172846 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: TIME 830.997 LOAD: AVG 0.119003 MAX 0.172846 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 830.999 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 831.003 PRESSURE: 321000 -73.607 -12.2556 -58.6146 -12.2552 -106.489 79.6926 -58.6147 79.6934 -34.4756 GPRESSURE: 321000 -54.7723 -39.8476 -92.8816 37.9857 -38.423 81.721 -34.8083 50.9204 -21.8333 PRESSAVG: 321000 -3.27079 21.5961 -3.08165 21.5961 30.516 -22.654 -3.08166 -22.654 -37.742 GPRESSAVG: 321000 -3.1081 20.7406 -3.49771 21.6885 30.362 -22.9218 -2.63747 -22.968 -37.4755 TIMING: 321000 CPU: 829.274, 0.00259207/step Wall: 829.274, 0.00259207/step, 6.96908 hours remaining, 209.425781 MB of memory in use. ENERGY: 321000 579.8450 1720.9926 1787.4968 105.1189 -212291.8423 18220.4959 0.0000 0.0000 34629.4556 -155248.4375 300.3246 -189877.8931 -155152.6722 299.5074 -71.5238 -38.3428 562895.7769 -3.4989 -3.4072 PRESSURE: 322000 -209.711 -8.37699 135.284 -8.3777 -115.831 27.9293 135.285 27.9298 -135.143 GPRESSURE: 322000 -214.65 20.9194 143.72 37.9051 -92.7801 -67.4579 74.8711 53.7536 -62.946 PRESSAVG: 322000 -21.1094 8.05392 19.594 8.0539 54.7037 29.9305 19.594 29.9305 -34.0906 GPRESSAVG: 322000 -21.0519 8.39538 19.969 8.2265 54.7519 30.3066 18.6508 29.8478 -34.0161 TIMING: 322000 CPU: 831.832, 0.00255823/step Wall: 831.832, 0.00255823/step, 6.87737 hours remaining, 209.628906 MB of memory in use. ENERGY: 322000 628.1539 1771.9832 1755.1643 97.2164 -212204.9525 17945.8595 0.0000 0.0000 34640.7414 -155365.8338 300.4225 -190006.5752 -155269.9868 299.2919 -153.5618 -123.4588 560361.0649 -0.1654 -0.1053 PRESSURE: 323000 -21.8873 165.642 79.776 165.641 -105.902 52.7024 79.7757 52.7013 47.8813 GPRESSURE: 323000 18.8109 235.265 16.0664 203.809 -91.1888 34.8395 91.1592 27.7614 88.3223 PRESSAVG: 323000 -14.0489 -0.942439 -22.7825 -0.942428 3.23785 -4.6412 -22.7825 -4.64118 5.53025 GPRESSAVG: 323000 -13.8234 -0.859203 -22.9179 -1.29729 3.38644 -4.68575 -22.08 -4.53866 5.23567 TIMING: 323000 CPU: 834.389, 0.00255696/step Wall: 834.389, 0.00255696/step, 6.87324 hours remaining, 209.628906 MB of memory in use. ENERGY: 323000 586.8558 1742.7228 1738.6837 91.0208 -212395.5966 18316.4419 0.0000 0.0000 34478.7384 -155441.1333 299.0175 -189919.8717 -155341.2751 299.1884 -26.6359 5.3148 562309.4713 -1.7603 -1.7338 PRESSURE: 324000 -146.058 101.411 -31.7058 101.411 -78.9531 7.48373 -31.7058 7.48164 -176.972 GPRESSURE: 324000 -149.166 72.3776 16.851 132.409 -23.2862 31.043 -3.95232 25.7811 -141.285 PRESSAVG: 324000 -4.15214 -12.0981 -2.71735 -12.0981 -4.0367 -20.7966 -2.71735 -20.7965 19.2953 GPRESSAVG: 324000 -3.92843 -12.5144 -2.77958 -12.0089 -4.39381 -21.1823 -3.06155 -20.8861 19.772 TIMING: 324000 CPU: 836.942, 0.00255245/step Wall: 836.942, 0.00255245/step, 6.86042 hours remaining, 209.628906 MB of memory in use. ENERGY: 324000 641.2691 1804.7849 1760.3568 110.7036 -212057.7069 18118.0094 0.0000 0.0000 34120.3518 -155502.2312 295.9094 -189622.5831 -155415.9390 298.8591 -133.9944 -104.5790 562051.5183 3.7022 3.8166 LDB: ============= START OF LOAD BALANCING ============== 840.974 LDB: ============== END OF LOAD BALANCING =============== 840.975 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 840.976 LDB: ============= START OF LOAD BALANCING ============== 841.233 LDB: Largest compute 5788 load 0.020570 is 17.3% of average load 0.118984 LDB: Average compute 0.001340 is 1.1% of average load 0.118984 LDB: TIME 841.236 LOAD: AVG 0.118984 MAX 0.171674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.656 MB LDB: TIME 841.237 LOAD: AVG 0.118984 MAX 0.171674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.66 MB LDB: TIME 841.237 LOAD: AVG 0.118984 MAX 0.171674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 841.239 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 841.243 PRESSURE: 325000 -30.3239 0.291177 -52.4328 0.290442 -64.3478 67.1984 -52.4329 67.1987 178.126 GPRESSURE: 325000 12.2558 -37.1359 -22.7483 36.7194 -36.5924 133.719 -61.4389 78.2705 207.309 PRESSAVG: 325000 9.42334 -27.0237 -22.6489 -27.0237 2.89844 -3.77502 -22.649 -3.77502 -18.2234 GPRESSAVG: 325000 9.20075 -26.7993 -22.845 -26.9608 3.06421 -3.29004 -22.2716 -3.92184 -18.286 TIMING: 325000 CPU: 839.516, 0.00257431/step Wall: 839.516, 0.00257431/step, 6.91847 hours remaining, 208.656250 MB of memory in use. ENERGY: 325000 594.1881 1808.5994 1736.4331 105.4367 -212190.6607 18134.2888 0.0000 0.0000 34387.0908 -155424.6240 298.2227 -189811.7147 -155334.5730 298.5471 27.8180 60.9909 561916.3897 -1.9672 -2.0070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 325000 WRITING COORDINATES TO DCD FILE MD.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 18.2381 92.5167 -100.165 92.5173 -122.244 28.4102 -100.166 28.4094 -33.1555 GPRESSURE: 326000 32.1997 141.412 -42.7837 59.3651 -59.2815 -2.83788 -101.347 56.0793 -3.02267 PRESSAVG: 326000 -4.02807 31.5815 -13.4075 31.5815 -5.73045 -45.4929 -13.4075 -45.493 6.26782 GPRESSAVG: 326000 -3.90851 31.9237 -13.3068 30.8993 -5.68292 -45.8429 -14.1068 -45.1233 6.09382 TIMING: 326000 CPU: 843.527, 0.00401093/step Wall: 843.527, 0.00401093/step, 10.7783 hours remaining, 208.656250 MB of memory in use. ENERGY: 326000 553.2122 1779.9171 1757.5161 110.0483 -211774.8821 18067.4435 0.0000 0.0000 34669.4140 -154837.3310 300.6711 -189506.7450 -154742.8166 300.0981 -45.7204 -10.0348 563035.2606 -1.1636 -1.1659 PRESSURE: 327000 27.1624 -100.491 -104.34 -100.49 -384.183 -72.3158 -104.339 -72.3157 -242.569 GPRESSURE: 327000 68.7482 -117.829 -169.515 -78.5774 -324.65 -128.332 -25.8968 -96.4434 -244.26 PRESSAVG: 327000 16.194 -12.0983 -11.0935 -12.0983 7.93487 -28.0489 -11.0935 -28.0489 -22.62 GPRESSAVG: 327000 16.3539 -11.9064 -10.6358 -11.8492 7.83873 -27.7569 -11.2293 -28.5367 -22.5126 TIMING: 327000 CPU: 846.087, 0.00256017/step Wall: 846.087, 0.00256017/step, 6.87905 hours remaining, 208.914062 MB of memory in use. ENERGY: 327000 621.5249 1796.6923 1762.7679 97.9890 -211913.9003 17922.7757 0.0000 0.0000 34633.9983 -155078.1522 300.3640 -189712.1506 -154985.6773 300.3904 -199.8630 -166.7206 564012.3699 0.5030 0.5600 PRESSURE: 328000 -61.9697 -49.7281 162.242 -49.7274 -132.459 -36.8105 162.243 -36.8088 142.253 GPRESSURE: 328000 -2.66093 -81.6184 298.073 -24.0859 -44.8356 -55.4002 127.778 -47.0816 85.9238 PRESSAVG: 328000 18.8902 -12.0248 -21.9262 -12.0248 9.48542 -13.1114 -21.9262 -13.1114 -21.4215 GPRESSAVG: 328000 18.8038 -12.3275 -22.1312 -11.9415 9.81626 -12.7174 -21.2049 -13.2309 -21.5873 TIMING: 328000 CPU: 848.654, 0.00256706/step Wall: 848.654, 0.00256706/step, 6.89682 hours remaining, 209.109375 MB of memory in use. ENERGY: 328000 568.4804 1772.5900 1754.6258 109.4806 -212376.2364 18377.8439 0.0000 0.0000 34687.0152 -155106.2006 300.8238 -189793.2158 -155013.7026 299.8010 -17.3920 12.8091 563554.0506 2.3180 2.3442 LDB: ============= START OF LOAD BALANCING ============== 852.689 LDB: ============== END OF LOAD BALANCING =============== 852.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 852.691 LDB: ============= START OF LOAD BALANCING ============== 852.949 LDB: Largest compute 5788 load 0.019953 is 16.8% of average load 0.118970 LDB: Average compute 0.001329 is 1.1% of average load 0.118970 LDB: TIME 852.952 LOAD: AVG 0.11897 MAX 0.175719 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.191 MB LDB: TIME 852.953 LOAD: AVG 0.11897 MAX 0.175719 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.441 MB LDB: TIME 852.953 LOAD: AVG 0.11897 MAX 0.175719 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.441 MB LDB: ============== END OF LOAD BALANCING =============== 852.955 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 852.959 PRESSURE: 329000 -106.093 -84.0718 74.4825 -84.0721 -84.6896 35.4617 74.482 35.461 -21.3941 GPRESSURE: 329000 -52.1024 -33.5282 51.2662 -163.889 -33.356 29.4991 53.107 -58.4508 -26.8167 PRESSAVG: 329000 -6.86187 7.08367 6.02543 7.08367 25.8804 -6.46136 6.02542 -6.46134 1.26375 GPRESSAVG: 329000 -7.12169 6.98082 6.02997 6.9534 26.0665 -6.6745 5.86808 -6.46243 1.49238 TIMING: 329000 CPU: 851.236, 0.00258168/step Wall: 851.236, 0.00258168/step, 6.93539 hours remaining, 208.882812 MB of memory in use. ENERGY: 329000 611.9657 1798.5516 1749.4665 103.4460 -212015.7075 18127.6274 0.0000 0.0000 34489.4893 -155135.1611 299.1107 -189624.6503 -155041.6161 299.4940 -70.7255 -37.4250 562255.2690 6.7608 6.8124 PRESSURE: 330000 -41.9871 145.813 159.931 145.814 110.077 36.105 159.931 36.1064 -17.5026 GPRESSURE: 330000 7.25675 195.818 154.987 42.6937 99.0962 37.1514 163.062 -7.82888 25.6536 PRESSAVG: 330000 3.09456 30.5939 -6.67025 30.5939 31.7055 -16.3971 -6.6703 -16.3971 -23.0644 GPRESSAVG: 330000 3.27551 30.6332 -6.38601 30.7711 31.4816 -16.8461 -6.87121 -16.2129 -23.0321 TIMING: 330000 CPU: 853.804, 0.00256813/step Wall: 853.804, 0.00256813/step, 6.89829 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: 330000 592.6599 1790.3278 1763.5705 97.8484 -212201.5750 18281.6411 0.0000 0.0000 34402.1141 -155273.4131 298.3530 -189675.5272 -155182.2376 299.6238 16.8623 44.0022 561989.5987 3.9119 3.9083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 WRITING COORDINATES TO DCD FILE MD.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 9.18866 117.569 65.7185 117.57 -196.446 65.2706 65.7184 65.2702 -31.7204 GPRESSURE: 331000 31.3153 121.62 21.5023 95.8596 -212.171 61.8736 67.8089 123.441 78.07 PRESSAVG: 331000 32.2325 -5.15078 -24.4189 -5.15078 11.8875 6.24684 -24.4189 6.24682 -32.1956 GPRESSAVG: 331000 32.3258 -5.41713 -24.6955 -4.93534 11.998 6.1513 -23.7846 6.5523 -32.4383 TIMING: 331000 CPU: 856.624, 0.00281988/step Wall: 856.624, 0.00281988/step, 7.57374 hours remaining, 209.023438 MB of memory in use. ENERGY: 331000 621.9818 1786.2051 1725.6993 92.8445 -211990.6162 18135.8345 0.0000 0.0000 34441.0847 -155186.9664 298.6909 -189628.0511 -155088.7154 299.7468 -72.9927 -34.2620 561788.9249 3.9748 3.9618 PRESSURE: 332000 -163.383 52.8489 48.7138 52.8488 92.2022 -111.495 48.7146 -111.496 22.9043 GPRESSURE: 332000 -112.704 -4.21559 71.6143 102.119 127.657 -110.797 -57.0111 -152.722 39.7139 PRESSAVG: 332000 -1.61137 15.5603 19.4839 15.5603 11.0604 13.5289 19.4839 13.5289 -4.6153 GPRESSAVG: 332000 -1.58288 15.8767 19.388 15.2068 11.0675 13.7115 19.0626 13.6063 -4.2765 TIMING: 332000 CPU: 859.182, 0.00255756/step Wall: 859.182, 0.00255756/step, 6.86846 hours remaining, 209.031250 MB of memory in use. ENERGY: 332000 585.2223 1763.1698 1736.2185 97.8661 -212205.0823 18238.8543 0.0000 0.0000 34423.6672 -155360.0840 298.5399 -189783.7512 -155263.5394 299.2390 -16.0922 18.2222 559906.0449 1.6112 1.7360 LDB: ============= START OF LOAD BALANCING ============== 863.216 LDB: ============== END OF LOAD BALANCING =============== 863.216 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 863.217 LDB: ============= START OF LOAD BALANCING ============== 863.474 LDB: Largest compute 5788 load 0.021316 is 17.9% of average load 0.118966 LDB: Average compute 0.001343 is 1.1% of average load 0.118966 LDB: TIME 863.478 LOAD: AVG 0.118966 MAX 0.168573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.188 MB LDB: TIME 863.478 LOAD: AVG 0.118966 MAX 0.168573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.391 MB LDB: TIME 863.478 LOAD: AVG 0.118966 MAX 0.168573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 863.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 863.484 PRESSURE: 333000 -61.3364 -53.2892 27.928 -53.2901 -33.9272 60.0966 27.9278 60.0959 -171.808 GPRESSURE: 333000 -70.3848 58.408 5.8282 -65.4869 -15.243 97.2643 31.0777 49.0828 -94.7066 PRESSAVG: 333000 -5.30398 -52.9223 15.6959 -52.9223 28.7929 -0.389606 15.696 -0.389543 4.28529 GPRESSAVG: 333000 -5.46397 -53.2633 15.5606 -52.8823 29.0639 -0.0808837 15.9683 -0.714771 4.21791 TIMING: 333000 CPU: 861.757, 0.0025755/step Wall: 861.757, 0.0025755/step, 6.91592 hours remaining, 211.246094 MB of memory in use. ENERGY: 333000 584.3999 1761.9713 1726.1666 105.7440 -212168.7020 18179.5625 0.0000 0.0000 34198.4838 -155612.3739 296.5870 -189810.8577 -155522.9455 298.8867 -89.0240 -60.1114 560830.7257 9.2581 9.2726 PRESSURE: 334000 -269.147 -29.818 -51.9157 -29.818 -474.36 43.9909 -51.9164 43.9921 44.5992 GPRESSURE: 334000 -273.176 -16.8384 -36.0079 -25.3845 -356.231 -76.5001 -120.2 73.6431 35.3736 PRESSAVG: 334000 34.9481 -0.0763016 -19.9024 -0.0763233 -13.727 -7.73974 -19.9024 -7.73972 -12.0428 GPRESSAVG: 334000 35.2009 0.00399577 -19.8224 -0.152118 -13.8982 -8.28475 -20.1882 -7.22471 -12.219 TIMING: 334000 CPU: 864.312, 0.00255491/step Wall: 864.312, 0.00255491/step, 6.85995 hours remaining, 211.500000 MB of memory in use. ENERGY: 334000 619.4468 1799.6713 1748.2044 96.8594 -212091.5901 18049.5880 0.0000 0.0000 34358.5456 -155419.2746 297.9751 -189777.8202 -155323.4120 298.2967 -232.9690 -198.0114 563582.7932 3.0594 3.0279 PRESSURE: 335000 -191.918 61.5185 54.3976 61.517 -219.955 60.3164 54.3976 60.3153 -112.47 GPRESSURE: 335000 -159.9 94.947 103.981 -8.22338 -154.309 71.4379 -12.1398 -10.5162 -102.966 PRESSAVG: 335000 -15.4496 -8.53035 -28.5821 -8.53034 18.0014 7.8002 -28.5821 7.80015 -3.69713 GPRESSAVG: 335000 -15.1874 -8.4163 -28.6981 -8.38066 17.987 8.297 -28.445 7.50728 -3.86455 TIMING: 335000 CPU: 866.87, 0.00255819/step Wall: 866.87, 0.00255819/step, 6.86803 hours remaining, 211.785156 MB of memory in use. ENERGY: 335000 625.8929 1785.0948 1753.4581 103.4569 -212394.9769 18242.0974 0.0000 0.0000 34543.3598 -155341.6170 299.5779 -189884.9768 -155248.7134 299.1524 -174.7810 -139.0585 563752.6865 -0.3818 -0.3550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 335000 WRITING COORDINATES TO DCD FILE MD.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 -267.595 -65.9782 -134.017 -65.9789 -172.751 -10.2843 -134.016 -10.2841 -191.503 GPRESSURE: 336000 -236.473 37.9537 -159.85 -103.501 -115.076 22.9309 -133.231 20.1018 -173.688 PRESSAVG: 336000 29.4208 9.49043 -30.1434 9.49043 0.353424 48.1231 -30.1435 48.1232 -32.0376 GPRESSAVG: 336000 28.9655 9.63251 -30.0016 9.50345 0.745064 48.1037 -30.1681 48.6521 -31.89 TIMING: 336000 CPU: 869.448, 0.00257772/step Wall: 869.448, 0.00257772/step, 6.91974 hours remaining, 211.816406 MB of memory in use. ENERGY: 336000 619.5586 1820.5165 1749.5377 101.4785 -212047.8202 17975.2263 0.0000 0.0000 34483.1124 -155298.3901 299.0554 -189781.5025 -155213.0131 299.4956 -210.6162 -175.0791 562930.2845 -0.7545 -0.7265 LDB: ============= START OF LOAD BALANCING ============== 873.484 LDB: ============== END OF LOAD BALANCING =============== 873.484 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 873.486 LDB: ============= START OF LOAD BALANCING ============== 873.743 LDB: Largest compute 5788 load 0.021334 is 17.9% of average load 0.118919 LDB: Average compute 0.001343 is 1.1% of average load 0.118919 LDB: TIME 873.746 LOAD: AVG 0.118919 MAX 0.168674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.461 MB LDB: TIME 873.747 LOAD: AVG 0.118919 MAX 0.168674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.461 MB LDB: TIME 873.747 LOAD: AVG 0.118919 MAX 0.168674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 873.749 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 873.753 PRESSURE: 337000 -264.455 69.5118 54.107 69.5126 -338.779 -78.1394 54.1049 -78.1379 -578.213 GPRESSURE: 337000 -240.036 70.8848 29.836 35.446 -300.399 -90.9808 27.9365 -106.792 -525.166 PRESSAVG: 337000 -13.1783 15.7711 15.6819 15.7711 17.1473 -7.39367 15.6819 -7.39371 -11.7368 GPRESSAVG: 337000 -13.0173 15.8661 15.7426 15.9816 17.1077 -7.14311 15.5411 -7.59109 -11.8246 TIMING: 337000 CPU: 872.024, 0.00257657/step Wall: 872.024, 0.00257657/step, 6.91593 hours remaining, 209.320312 MB of memory in use. ENERGY: 337000 600.9704 1811.2819 1763.0166 91.5861 -212180.0490 17741.1391 0.0000 0.0000 34320.2112 -155851.8437 297.6427 -190172.0549 -155749.6376 298.8350 -393.8156 -355.2005 561949.1910 -2.5893 -2.5781 PRESSURE: 338000 156.181 -26.3722 -94.0497 -26.3721 136.788 35.0215 -94.0496 35.0203 162.093 GPRESSURE: 338000 288.315 -55.655 6.4229 47.6335 153.126 110.47 -179.851 12.043 111.117 PRESSAVG: 338000 9.493 22.8132 8.96667 22.8132 16.6336 10.6564 8.9667 10.6564 -9.16358 GPRESSAVG: 338000 9.50896 22.4603 9.16865 22.7363 16.6615 10.9172 8.4884 10.4452 -9.17997 TIMING: 338000 CPU: 874.577, 0.00255224/step Wall: 874.577, 0.00255224/step, 6.84993 hours remaining, 209.320312 MB of memory in use. ENERGY: 338000 582.2570 1846.9056 1711.8968 110.9841 -212975.2305 18478.9473 0.0000 0.0000 34364.4905 -155879.7492 298.0267 -190244.2397 -155794.0220 297.3933 151.6873 184.1863 560424.2658 5.6543 5.6635 PRESSURE: 339000 -8.2714 -10.3458 119.51 -10.3462 -41.1769 4.66812 119.511 4.66712 -76.9236 GPRESSURE: 339000 23.0247 14.3161 71.6841 46.208 8.41127 2.01405 78.9651 46.1405 -54.8769 PRESSAVG: 339000 4.97968 -3.58983 -17.4085 -3.58983 9.24868 6.81375 -17.4085 6.81374 -17.349 GPRESSAVG: 339000 4.95954 -3.50092 -17.4461 -3.79784 9.46425 6.66895 -17.0954 6.75153 -17.3076 TIMING: 339000 CPU: 877.14, 0.00256347/step Wall: 877.14, 0.00256347/step, 6.87935 hours remaining, 209.320312 MB of memory in use. ENERGY: 339000 566.1540 1775.2518 1756.5075 105.8418 -212396.3815 18151.9050 0.0000 0.0000 34518.5713 -155522.1501 299.3630 -190040.7214 -155434.3406 297.9377 -42.1240 -7.8137 561826.9023 -1.0402 -0.9613 PRESSURE: 340000 -303.365 79.1425 -2.92706 79.1426 126.373 165.553 -2.92727 165.552 33.8767 GPRESSURE: 340000 -243.425 63.9568 -6.53629 69.5317 123.073 136.526 -57.2348 144.02 60.8164 PRESSAVG: 340000 -1.69814 1.15912 -12.9129 1.15913 -11.6998 28.7716 -12.9129 28.7716 19.1856 GPRESSAVG: 340000 -1.70634 1.37819 -12.8964 1.35526 -11.5349 28.6449 -12.9963 29.2211 18.8247 TIMING: 340000 CPU: 879.706, 0.00256638/step Wall: 879.706, 0.00256638/step, 6.88646 hours remaining, 209.320312 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: 340000 592.7438 1760.4835 1754.1270 98.5821 -212359.3808 18318.8195 0.0000 0.0000 34548.2821 -155286.3428 299.6206 -189834.6250 -155200.2393 298.5612 -47.7051 -19.8451 562967.2720 1.9292 1.8612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 WRITING COORDINATES TO DCD FILE MD.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 ============== 883.848 LDB: ============== END OF LOAD BALANCING =============== 883.848 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 883.849 LDB: ============= START OF LOAD BALANCING ============== 884.107 LDB: Largest compute 5788 load 0.021824 is 18.4% of average load 0.118913 LDB: Average compute 0.001342 is 1.1% of average load 0.118913 LDB: TIME 884.11 LOAD: AVG 0.118913 MAX 0.169959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.57 MB LDB: TIME 884.111 LOAD: AVG 0.118913 MAX 0.169959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: TIME 884.111 LOAD: AVG 0.118913 MAX 0.169959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.57 MB LDB: ============== END OF LOAD BALANCING =============== 884.113 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 884.117 PRESSURE: 341000 162.4 69.654 58.0487 69.6524 167.304 -48.6652 58.0486 -48.6647 240.833 GPRESSURE: 341000 164.079 82.6036 -74.2355 36.1697 233.503 -48.5536 94.0616 -102.972 281.751 PRESSAVG: 341000 -2.06754 -12.944 -2.23425 -12.944 -3.98182 -11.2716 -2.23428 -11.2716 29.1798 GPRESSAVG: 341000 -2.03311 -12.9472 -2.81921 -13.3217 -4.09845 -10.994 -2.17591 -11.726 29.4614 TIMING: 341000 CPU: 882.396, 0.00268947/step Wall: 882.396, 0.00268947/step, 7.216 hours remaining, 210.750000 MB of memory in use. ENERGY: 341000 572.3516 1819.2540 1748.9266 97.8768 -212772.2459 18527.4238 0.0000 0.0000 34602.9508 -155403.4622 300.0947 -190006.4130 -155306.7886 299.2099 190.1793 226.4446 560827.1236 7.7101 7.7766 PRESSURE: 342000 163.394 60.6133 99.5355 60.613 -52.9525 67.0638 99.535 67.0649 -45.3139 GPRESSURE: 342000 182.604 46.0668 82.708 30.5092 2.20007 75.3348 136.448 94.9028 -21.6441 PRESSAVG: 342000 36.6128 -7.65913 21.2411 -7.65917 -19.1659 -17.148 21.241 -17.148 -19.4695 GPRESSAVG: 342000 36.5268 -7.76892 21.5768 -7.34061 -19.1209 -17.0531 21.5948 -16.7625 -19.255 TIMING: 342000 CPU: 884.963, 0.00256653/step Wall: 884.963, 0.00256653/step, 6.88543 hours remaining, 210.953125 MB of memory in use. ENERGY: 342000 597.6950 1802.2870 1758.4635 95.2884 -212317.2345 18289.0952 0.0000 0.0000 34463.2014 -155311.2038 298.8828 -189774.4053 -155219.1607 299.2861 21.7093 54.3868 560788.5895 -0.6742 -0.6164 PRESSURE: 343000 -220.435 18.3745 84.9706 18.3748 -179.552 -24.0123 84.9704 -24.0128 -191.422 GPRESSURE: 343000 -230.987 18.1502 125.831 4.96253 -121.485 25.9116 -39.4829 13.5372 -139.471 PRESSAVG: 343000 13.5041 12.2248 -11.4684 12.2248 -24.6389 -1.31359 -11.4684 -1.31361 -0.5484 GPRESSAVG: 343000 13.8433 12.4905 -10.9811 12.248 -24.6744 -1.40087 -11.7772 -1.68571 -0.858477 TIMING: 343000 CPU: 887.519, 0.00255646/step Wall: 887.519, 0.00255646/step, 6.85769 hours remaining, 210.953125 MB of memory in use. ENERGY: 343000 624.5483 1816.7292 1721.9048 87.9501 -212151.5715 17864.9306 0.0000 0.0000 34388.2261 -155647.2825 298.2325 -190035.5086 -155553.3667 298.8436 -197.1363 -163.9812 561788.7555 -3.8944 -3.8965 PRESSURE: 344000 105.597 27.4667 36.7107 27.4671 157.676 215.666 36.7111 215.668 -16.6951 GPRESSURE: 344000 111.839 2.37504 9.67979 22.0692 231.858 143.019 32.8239 281.637 -10.3463 PRESSAVG: 344000 4.96096 -6.97106 -27.9974 -6.97108 -4.74485 -17.8299 -27.9973 -17.83 -8.74869 GPRESSAVG: 344000 5.01217 -6.77398 -28.4399 -7.48856 -4.80526 -17.8761 -28.0291 -17.1042 -8.56626 TIMING: 344000 CPU: 890.082, 0.00256341/step Wall: 890.082, 0.00256341/step, 6.87563 hours remaining, 210.953125 MB of memory in use. ENERGY: 344000 582.7335 1750.0552 1747.2463 102.6340 -212587.3306 18300.9206 0.0000 0.0000 34373.4299 -155730.3112 298.1042 -190103.7411 -155634.1641 298.3609 82.1927 111.1167 560651.1528 -2.8442 -2.7865 LDB: ============= START OF LOAD BALANCING ============== 894.121 LDB: ============== END OF LOAD BALANCING =============== 894.121 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 894.123 LDB: ============= START OF LOAD BALANCING ============== 894.381 LDB: Largest compute 5788 load 0.021590 is 18.2% of average load 0.118948 LDB: Average compute 0.001340 is 1.1% of average load 0.118948 LDB: TIME 894.384 LOAD: AVG 0.118948 MAX 0.168944 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.004 MB LDB: TIME 894.384 LOAD: AVG 0.118948 MAX 0.168944 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.004 MB LDB: TIME 894.385 LOAD: AVG 0.118948 MAX 0.168944 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.004 MB LDB: ============== END OF LOAD BALANCING =============== 894.386 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 894.39 PRESSURE: 345000 -225.43 -27.9696 -3.85302 -27.9691 -244.406 34.1845 -3.85362 34.185 -49.8191 GPRESSURE: 345000 -170.086 -55.3252 -10.7072 98.0817 -195.224 11.28 57.4317 -44.9327 -47.9989 PRESSAVG: 345000 12.9956 -1.25944 27.6489 -1.2594 -12.8433 14.3424 27.649 14.3424 -5.2013 GPRESSAVG: 345000 12.9604 -1.4359 28.1944 -1.00257 -12.8426 14.4783 27.3414 13.9322 -5.09125 TIMING: 345000 CPU: 892.668, 0.00258519/step Wall: 892.668, 0.00258519/step, 6.93333 hours remaining, 211.386719 MB of memory in use. ENERGY: 345000 628.2271 1783.9913 1745.2322 105.2247 -212659.2500 18256.0724 0.0000 0.0000 34585.4048 -155555.0975 299.9426 -190140.5023 -155463.2527 298.1885 -173.2182 -137.7697 561463.5961 -1.6830 -1.6578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 345000 WRITING COORDINATES TO DCD FILE MD.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 -27.17 -7.6204 112.8 -7.62056 -70.0028 -45.3673 112.799 -45.3683 -241.467 GPRESSURE: 346000 64.6008 -14.6988 112.03 20.1554 -90.5489 -28.5893 97.7625 -43.378 -210.037 PRESSAVG: 346000 13.7028 16.6548 6.16311 16.6548 -8.82806 6.05044 6.16309 6.05043 -1.13512 GPRESSAVG: 346000 13.5547 16.6877 5.87885 16.4771 -8.89036 5.73654 6.19569 5.95345 -1.0974 TIMING: 346000 CPU: 895.267, 0.00259929/step Wall: 895.267, 0.00259929/step, 6.97043 hours remaining, 211.585938 MB of memory in use. ENERGY: 346000 618.3446 1800.4635 1743.3027 97.7485 -212413.9864 18098.7761 0.0000 0.0000 34292.5301 -155762.8209 297.4026 -190055.3510 -155677.4091 298.0162 -112.8799 -78.6617 561912.1103 1.2466 1.1890 PRESSURE: 347000 184.217 184.926 63.0216 184.925 -6.6977 -87.6405 63.023 -87.6402 85.831 GPRESSURE: 347000 203.157 161.315 73.3762 106.224 47.332 -34.8255 62.2602 -109.358 111.564 PRESSAVG: 347000 -23.9534 24.017 -26.5255 24.017 12.5618 -3.77152 -26.5255 -3.77148 12.3321 GPRESSAVG: 347000 -24.0482 24.4265 -26.2341 23.8805 12.6197 -3.53143 -26.452 -3.54677 12.5211 TIMING: 347000 CPU: 897.836, 0.00256925/step Wall: 897.836, 0.00256925/step, 6.88916 hours remaining, 211.585938 MB of memory in use. ENERGY: 347000 551.1669 1835.1983 1747.0034 109.7234 -212473.3761 18383.5777 0.0000 0.0000 34428.2383 -155418.4682 298.5795 -189846.7065 -155331.1742 298.5747 87.7834 120.6842 562788.2967 0.3135 0.3642 PRESSURE: 348000 163.373 4.30975 23.7882 4.31042 -20.7567 -45.8905 23.7889 -45.8889 -9.79542 GPRESSURE: 348000 196.967 -29.9259 -45.6992 -26.4618 10.4737 -23.685 0.28896 23.9942 30.4284 PRESSAVG: 348000 26.15 18.6901 -13.2415 18.6901 -7.41677 20.8272 -13.2415 20.8272 -12.6997 GPRESSAVG: 348000 25.9344 18.2938 -13.6333 18.7497 -7.04618 20.8891 -12.9701 20.6434 -12.756 TIMING: 348000 CPU: 900.405, 0.00256937/step Wall: 900.405, 0.00256937/step, 6.88876 hours remaining, 211.585938 MB of memory in use. ENERGY: 348000 621.3568 1796.0267 1727.5411 103.7192 -212407.6142 18506.1053 0.0000 0.0000 34596.9425 -155055.9226 300.0426 -189652.8651 -154964.0597 299.8257 44.2737 79.2897 561876.1282 2.0112 2.0441 LDB: ============= START OF LOAD BALANCING ============== 904.44 LDB: ============== END OF LOAD BALANCING =============== 904.441 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 904.442 LDB: ============= START OF LOAD BALANCING ============== 904.7 LDB: Largest compute 5788 load 0.020992 is 17.7% of average load 0.118909 LDB: Average compute 0.001338 is 1.1% of average load 0.118909 LDB: TIME 904.704 LOAD: AVG 0.118909 MAX 0.172297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 904.704 LOAD: AVG 0.118909 MAX 0.172297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: TIME 904.704 LOAD: AVG 0.118909 MAX 0.172297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 904.706 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 904.71 PRESSURE: 349000 -41.1322 -158.181 85.6501 -158.18 159.739 43.6855 85.6501 43.6868 -90.175 GPRESSURE: 349000 24.0805 -104.119 -20.8659 -132.369 147.365 41.8595 144.739 -13.7097 -54.1458 PRESSAVG: 349000 56.21 -20.6127 2.69169 -20.6126 -16.4465 8.99923 2.69168 8.99922 -17.2295 GPRESSAVG: 349000 56.3545 -20.4547 2.77392 -20.47 -16.6054 8.78442 2.18754 9.04654 -17.3387 TIMING: 349000 CPU: 902.987, 0.00258202/step Wall: 902.987, 0.00258202/step, 6.92196 hours remaining, 209.968750 MB of memory in use. ENERGY: 349000 583.3838 1745.1558 1753.4625 97.9126 -211760.9599 18149.9521 0.0000 0.0000 34485.8250 -154945.2682 299.0790 -189431.0932 -154860.4795 300.7980 9.4773 39.0999 560881.7635 7.5113 7.4701 PRESSURE: 350000 -237.548 -115.058 47.7872 -115.059 -452.004 -18.9097 47.7875 -18.9088 -277.429 GPRESSURE: 350000 -208.133 -109.56 69.0486 -144.61 -453.383 -21.8102 85.3743 -17.4083 -208.061 PRESSAVG: 350000 -27.9406 -11.8779 -7.18762 -11.8779 -15.0904 13.7722 -7.18762 13.7722 45.7689 GPRESSAVG: 350000 -27.8004 -12.0411 -7.25373 -12.1821 -14.9045 13.8548 -6.82798 13.7893 45.6138 TIMING: 350000 CPU: 905.558, 0.00257068/step Wall: 905.558, 0.00257068/step, 6.89086 hours remaining, 209.968750 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: 350000 625.2700 1765.6549 1756.5395 118.7966 -211659.2223 17765.5237 0.0000 0.0000 34694.1528 -154933.2847 300.8857 -189627.4376 -154836.9178 300.5172 -322.3268 -289.8590 564020.1135 0.9126 0.9696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 WRITING COORDINATES TO DCD FILE MD.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 186.763 12.1868 -119.532 12.1871 161.291 -87.473 -119.533 -87.4723 -204.867 GPRESSURE: 351000 197.677 21.5653 -202.9 4.46513 168.093 -144.714 -77.3037 -105.354 -126.538 PRESSAVG: 351000 -1.67881 14.815 -8.38197 14.815 -13.4839 -28.2311 -8.38199 -28.2311 -7.22519 GPRESSAVG: 351000 -1.67783 14.9461 -8.44953 14.9974 -13.7626 -28.1797 -8.68399 -28.1854 -7.02217 TIMING: 351000 CPU: 908.147, 0.00258856/step Wall: 908.147, 0.00258856/step, 6.93805 hours remaining, 209.968750 MB of memory in use. ENERGY: 351000 592.2783 1808.9583 1733.0640 103.1715 -212238.1073 18366.0425 0.0000 0.0000 34472.7321 -155161.8606 298.9654 -189634.5927 -155064.1331 299.8605 47.7292 79.7438 563620.7001 -7.4626 -7.4875 PRESSURE: 352000 -78.2821 -60.7646 -31.7124 -60.7641 -30.9027 -140.451 -31.7112 -140.451 -133.613 GPRESSURE: 352000 -86.1788 -87.924 -71.4026 -86.3073 -30.8183 -112.798 -83.3407 -167.355 -31.3921 PRESSAVG: 352000 -10.1396 -15.8477 -25.7172 -15.8477 14.1858 -5.62058 -25.7172 -5.6206 10.1408 GPRESSAVG: 352000 -10.1467 -16.3751 -25.5465 -15.6227 14.0457 -5.31029 -25.7126 -5.72335 10.1343 TIMING: 352000 CPU: 910.716, 0.00256918/step Wall: 910.716, 0.00256918/step, 6.88541 hours remaining, 209.968750 MB of memory in use. ENERGY: 352000 633.2572 1774.5198 1749.2231 94.5352 -212204.4448 18262.5886 0.0000 0.0000 34358.4751 -155331.8458 297.9745 -189690.3209 -155246.6582 299.8308 -80.9325 -49.4631 563877.1244 4.7290 4.6778 LDB: ============= START OF LOAD BALANCING ============== 914.754 LDB: ============== END OF LOAD BALANCING =============== 914.754 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 914.756 LDB: ============= START OF LOAD BALANCING ============== 915.013 LDB: Largest compute 5788 load 0.022371 is 18.8% of average load 0.118898 LDB: Average compute 0.001346 is 1.1% of average load 0.118898 LDB: TIME 915.017 LOAD: AVG 0.118898 MAX 0.168556 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 915.017 LOAD: AVG 0.118898 MAX 0.168556 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: TIME 915.017 LOAD: AVG 0.118898 MAX 0.168556 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 915.019 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 915.023 PRESSURE: 353000 -51.0154 -74.7368 27.5549 -74.7357 -119.078 -37.8446 27.5542 -37.8468 -15.1094 GPRESSURE: 353000 7.80338 -68.3018 17.1862 -16.5876 -79.6892 -6.30848 -31.2186 -91.6069 -21.8749 PRESSAVG: 353000 -30.1565 -32.8215 7.1221 -32.8215 44.6567 -30.7978 7.12212 -30.7978 -12.3123 GPRESSAVG: 353000 -30.3215 -32.2943 7.06695 -33.0541 44.7024 -31.1755 7.43055 -30.9634 -12.3655 TIMING: 353000 CPU: 913.3, 0.00258428/step Wall: 913.3, 0.00258428/step, 6.92515 hours remaining, 211.667969 MB of memory in use. ENERGY: 353000 604.4137 1810.4689 1749.2986 103.7100 -212556.8735 18219.0472 0.0000 0.0000 34515.6586 -155554.2765 299.3377 -190069.9351 -155467.5454 298.8375 -61.7344 -31.2536 560268.1919 0.7293 0.6718 PRESSURE: 354000 43.7338 32.9162 138.62 32.916 375.639 -28.4626 138.62 -28.4616 88.3275 GPRESSURE: 354000 85.9611 49.134 89.9143 31.2309 398.941 60.0128 212.94 -76.7556 132.119 PRESSAVG: 354000 -13.3241 5.81872 2.51524 5.81867 -9.55595 -4.14131 2.51525 -4.14126 30.6806 GPRESSAVG: 354000 -13.2523 5.75472 2.43918 6.0632 -9.77298 -3.91248 2.74598 -3.92454 30.9119 TIMING: 354000 CPU: 915.866, 0.00256607/step Wall: 915.866, 0.00256607/step, 6.87563 hours remaining, 211.667969 MB of memory in use. ENERGY: 354000 560.9806 1855.1510 1713.6967 112.9597 -212229.7711 18378.0189 0.0000 0.0000 34371.2658 -155237.6984 298.0854 -189608.9642 -155139.9634 298.9676 169.2335 205.6736 561352.2422 2.6002 2.6289 PRESSURE: 355000 92.7868 -37.7355 116.894 -37.7354 -9.12664 7.50396 116.893 7.50431 45.3023 GPRESSURE: 355000 121.297 44.0655 163.487 -73.0944 8.32087 52.911 57.9884 -54.4025 106.92 PRESSAVG: 355000 -18.6711 -13.8919 23.2138 -13.8919 10.1929 -0.602908 23.2139 -0.602945 25.1405 GPRESSAVG: 355000 -18.8707 -13.7678 23.2986 -13.5341 10.514 -0.751629 22.7985 -0.108362 25.0394 TIMING: 355000 CPU: 918.437, 0.00257059/step Wall: 918.437, 0.00257059/step, 6.88703 hours remaining, 211.667969 MB of memory in use. ENERGY: 355000 573.4460 1778.7875 1743.6862 105.9261 -212589.8989 18445.9920 0.0000 0.0000 34357.3120 -155584.7491 297.9644 -189942.0611 -155492.3982 299.2500 42.9875 78.8460 562682.4783 5.5541 5.5609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 355000 WRITING VELOCITIES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 355000 WRITING COORDINATES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART COORDINATES PRESSURE: 356000 -30.4708 -47.1631 -18.0934 -47.1627 -179.903 46.6135 -18.092 46.6129 -392.461 GPRESSURE: 356000 12.2848 -10.2855 -56.3926 -54.0974 -191.089 75.6439 27.004 0.0657229 -330.054 PRESSAVG: 356000 16.2225 -15.1934 -29.2943 -15.1934 -2.521 -33.258 -29.2943 -33.258 -10.5302 GPRESSAVG: 356000 16.2024 -15.2976 -29.2617 -15.3452 -2.80653 -33.1727 -29.059 -33.4851 -10.29 TIMING: 356000 CPU: 921.085, 0.0026479/step Wall: 921.085, 0.0026479/step, 7.09343 hours remaining, 211.667969 MB of memory in use. ENERGY: 356000 616.1916 1774.7469 1764.6138 112.7477 -211903.0394 18018.9421 0.0000 0.0000 34393.4679 -155222.3294 298.2780 -189615.7973 -155126.1206 298.9983 -200.9449 -169.6196 564019.2002 1.0571 1.0353 LDB: ============= START OF LOAD BALANCING ============== 925.124 LDB: ============== END OF LOAD BALANCING =============== 925.124 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 925.126 LDB: ============= START OF LOAD BALANCING ============== 925.384 LDB: Largest compute 5787 load 0.021970 is 18.5% of average load 0.118957 LDB: Average compute 0.001344 is 1.1% of average load 0.118957 LDB: TIME 925.388 LOAD: AVG 0.118957 MAX 0.166667 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.922 MB LDB: TIME 925.388 LOAD: AVG 0.118957 MAX 0.166667 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.121 MB LDB: TIME 925.388 LOAD: AVG 0.118957 MAX 0.166667 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.121 MB LDB: ============== END OF LOAD BALANCING =============== 925.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 925.394 PRESSURE: 357000 60.0163 58.5679 -54.4993 58.567 170.407 -58.4148 -54.4989 -58.4138 37.9867 GPRESSURE: 357000 137.919 96.8983 -78.0441 30.588 185.604 -31.1104 -54.9298 7.69567 47.5744 PRESSAVG: 357000 -7.9192 -3.07263 4.9588 -3.07263 -9.64111 12.4418 4.95878 12.4418 9.85257 GPRESSAVG: 357000 -7.63002 -3.21924 5.02521 -3.15128 -9.6235 12.5475 5.16167 12.8006 9.79546 TIMING: 357000 CPU: 923.667, 0.00258233/step Wall: 923.667, 0.00258233/step, 6.91706 hours remaining, 210.433594 MB of memory in use. ENERGY: 357000 595.9434 1816.3206 1737.1746 101.6455 -212144.1388 18353.8196 0.0000 0.0000 34465.1454 -155074.0896 298.8996 -189539.2350 -154975.8433 300.0475 89.4699 123.6990 561699.9131 -2.5692 -2.4860 PRESSURE: 358000 185.161 23.554 74.2291 23.5537 42.952 -92.6596 74.2298 -92.6601 -65.8235 GPRESSURE: 358000 207.631 41.779 75.0284 77.473 97.4119 -109.66 51.7048 -20.464 -45.7223 PRESSAVG: 358000 27.6623 -6.94567 24.4523 -6.94567 7.77872 -19.6998 24.4523 -19.6998 -17.299 GPRESSAVG: 358000 27.2845 -7.03157 24.1737 -6.89318 7.96223 -19.6409 24.4827 -20.0053 -17.2246 TIMING: 358000 CPU: 926.243, 0.00257613/step Wall: 926.243, 0.00257613/step, 6.89973 hours remaining, 210.730469 MB of memory in use. ENERGY: 358000 629.6049 1813.7816 1749.7454 98.0512 -212751.1959 18569.8898 0.0000 0.0000 34363.9805 -155526.1426 298.0223 -189890.1231 -155431.6056 299.1551 54.0966 86.4402 561704.4302 6.0473 6.0074 PRESSURE: 359000 75.2146 211.071 -33.8448 211.07 150.098 -18.2192 -33.8439 -18.22 104.499 GPRESSURE: 359000 77.7662 262.202 44.8972 122.917 167.565 -88.7014 9.62867 58.7749 181.43 PRESSAVG: 359000 43.5792 -41.9625 27.3729 -41.9625 -20.2934 -0.352867 27.3729 -0.352838 -30.7938 GPRESSAVG: 359000 43.8279 -41.7338 27.7623 -42.3928 -20.3129 -0.245933 27.4954 -0.301903 -30.9716 TIMING: 359000 CPU: 928.816, 0.00257319/step Wall: 928.816, 0.00257319/step, 6.89114 hours remaining, 210.730469 MB of memory in use. ENERGY: 359000 581.9945 1806.8362 1747.0898 85.7244 -212397.3683 18527.8450 0.0000 0.0000 34583.4013 -155064.4770 299.9252 -189647.8784 -154976.6295 299.2345 109.9369 142.2540 561000.2179 -2.5027 -2.4855 PRESSURE: 360000 64.9472 -8.77274 -200.327 -8.77259 -1.14713 -242.948 -200.328 -242.949 -105.89 GPRESSURE: 360000 63.1188 -23.1624 -161.788 -59.3286 51.5513 -184.776 -119.483 -183.642 -64.8042 PRESSAVG: 360000 -7.37124 27.5208 8.24107 27.5208 -8.52643 21.0251 8.24106 21.0251 16.1799 GPRESSAVG: 360000 -7.38312 27.3327 8.06154 27.96 -8.47764 20.9951 8.07312 20.8331 16.5321 TIMING: 360000 CPU: 931.387, 0.00257096/step Wall: 931.387, 0.00257096/step, 6.88447 hours remaining, 210.730469 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: 360000 622.0664 1820.1367 1735.1687 108.4854 -212280.1856 18294.2407 0.0000 0.0000 34240.0662 -155460.0215 296.9476 -189700.0877 -155372.1292 299.3060 -14.0299 16.6220 562137.2547 0.0941 0.2238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 360000 WRITING COORDINATES TO DCD FILE MD.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 ============== 935.476 LDB: ============== END OF LOAD BALANCING =============== 935.476 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 935.477 LDB: ============= START OF LOAD BALANCING ============== 935.734 LDB: Largest compute 5787 load 0.020694 is 17.4% of average load 0.118904 LDB: Average compute 0.001338 is 1.1% of average load 0.118904 LDB: TIME 935.738 LOAD: AVG 0.118904 MAX 0.170009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.18 MB LDB: TIME 935.738 LOAD: AVG 0.118904 MAX 0.170009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: TIME 935.738 LOAD: AVG 0.118904 MAX 0.170009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 935.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 935.744 PRESSURE: 361000 -44.2479 -15.1395 116.082 -15.139 -42.6399 -62.7799 116.083 -62.7781 211.157 GPRESSURE: 361000 -43.942 -8.27118 105.308 -107.229 22.7752 32.0345 45.9226 -43.2129 254.431 PRESSAVG: 361000 -13.6549 35.6611 5.37002 35.6611 2.54265 -17.1385 5.37004 -17.1385 24.5401 GPRESSAVG: 361000 -13.9883 35.6832 5.43428 35.9656 2.58509 -17.0678 5.34911 -17.7445 24.7407 TIMING: 361000 CPU: 934.022, 0.00263509/step Wall: 934.022, 0.00263509/step, 7.05545 hours remaining, 209.984375 MB of memory in use. ENERGY: 361000 612.3376 1746.3956 1727.4557 108.1488 -213019.9040 18521.8057 0.0000 0.0000 34336.9360 -155966.8245 297.7877 -190303.7605 -155870.3861 298.6632 41.4230 77.7548 560212.7937 4.4760 4.4458 PRESSURE: 362000 -72.9588 1.94262 -88.2401 1.94202 -169.608 -3.87185 -88.2395 -3.87336 -196.048 GPRESSURE: 362000 -53.5791 16.1764 -56.3547 -50.9201 -70.5402 -74.9141 -94.7989 34.0473 -202.211 PRESSAVG: 362000 -15.3378 26.0589 -1.80264 26.0589 12.8578 -8.58637 -1.80265 -8.58639 6.60941 GPRESSAVG: 362000 -15.3624 26.118 -1.91885 25.7247 12.8196 -9.00122 -1.72061 -8.10206 6.16804 TIMING: 362000 CPU: 936.6, 0.0025771/step Wall: 936.6, 0.0025771/step, 6.89948 hours remaining, 209.984375 MB of memory in use. ENERGY: 362000 580.2155 1806.2922 1785.3513 94.3068 -212009.7886 17991.2941 0.0000 0.0000 34273.0990 -155479.2296 297.2341 -189752.3286 -155384.7900 297.6222 -146.2049 -108.7766 562265.2857 1.3765 1.2084 PRESSURE: 363000 -173.417 -80.3529 -107.115 -80.3516 -52.3635 -197.69 -107.115 -197.69 17.8639 GPRESSURE: 363000 -147.804 -44.895 15.5975 -16.7435 13.9158 -230.988 -99.5613 -157.354 25.8271 PRESSAVG: 363000 10.0777 -21.0625 -22.0941 -21.0624 -0.168366 -14.2389 -22.0941 -14.2388 6.22484 GPRESSAVG: 363000 9.83954 -21.0658 -22.0901 -21.1613 -0.181259 -13.8456 -21.9883 -14.7524 6.20332 TIMING: 363000 CPU: 939.172, 0.00257254/step Wall: 939.172, 0.00257254/step, 6.88654 hours remaining, 209.984375 MB of memory in use. ENERGY: 363000 603.1556 1776.7544 1756.7845 102.1431 -212338.8870 18280.1485 0.0000 0.0000 34492.4112 -155327.4897 299.1361 -189819.9009 -155233.4221 298.5680 -69.3056 -36.0204 562201.0748 5.3780 5.2872 PRESSURE: 364000 -378.561 38.2562 98.6355 38.2547 -290.988 73.8091 98.6351 73.8083 175.041 GPRESSURE: 364000 -356.042 81.3406 128.742 57.8605 -247.026 82.2787 103.333 84.7336 215.735 PRESSAVG: 364000 -14.6274 2.03587 -7.58546 2.03587 -23.882 -12.0418 -7.58548 -12.0417 25.4809 GPRESSAVG: 364000 -14.1913 2.26879 -7.52684 1.94743 -24.0924 -12.5566 -7.8747 -11.4571 25.389 TIMING: 364000 CPU: 941.738, 0.00256609/step Wall: 941.738, 0.00256609/step, 6.86857 hours remaining, 209.984375 MB of memory in use. ENERGY: 364000 618.3857 1767.4025 1753.1200 91.4046 -212122.8930 18034.6828 0.0000 0.0000 34487.6043 -155370.2931 299.0944 -189857.8975 -155280.9774 299.2676 -164.8362 -129.1109 561799.2135 -4.3428 -4.2982 LDB: ============= START OF LOAD BALANCING ============== 945.775 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 945.775 LDB: =============== DONE WITH MIGRATION ================ 945.777 LDB: ============= START OF LOAD BALANCING ============== 946.035 LDB: Largest compute 5787 load 0.021813 is 18.3% of average load 0.118893 LDB: Average compute 0.001338 is 1.1% of average load 0.118893 LDB: TIME 946.039 LOAD: AVG 0.118893 MAX 0.171311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.496 MB LDB: TIME 946.039 LOAD: AVG 0.118893 MAX 0.171311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.496 MB LDB: TIME 946.039 LOAD: AVG 0.118893 MAX 0.171311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 946.041 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 946.046 PRESSURE: 365000 -473.374 42.0756 -194.664 42.077 -268.018 78.39 -194.664 78.3914 -87.2809 GPRESSURE: 365000 -334.774 41.2877 -218.581 68.6465 -275.324 34.1744 -112.257 95.1061 -125.011 PRESSAVG: 365000 -2.97353 -2.34944 -13.1266 -2.34943 28.2343 9.063 -13.1266 9.06302 -3.37798 GPRESSAVG: 365000 -3.03492 -2.2803 -13.3643 -2.19881 28.5723 9.02189 -13.06 8.99981 -3.44399 TIMING: 365000 CPU: 944.323, 0.00258484/step Wall: 944.323, 0.00258484/step, 6.91804 hours remaining, 211.347656 MB of memory in use. ENERGY: 365000 603.2823 1749.6395 1757.8231 103.5141 -211936.5669 17851.8936 0.0000 0.0000 34245.1999 -155625.2144 296.9921 -189870.4143 -155531.5209 299.1108 -276.2243 -245.0367 561730.7888 7.2943 7.3645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 365000 WRITING COORDINATES TO DCD FILE MD.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 161.221 50.7004 165.09 50.6996 45.5946 -151.2 165.09 -151.201 -11.3508 GPRESSURE: 366000 242.967 34.8958 111.115 44.3959 33.164 -168.515 157.533 -49.6324 17.2792 PRESSAVG: 366000 21.6954 15.3276 -6.44755 15.3275 0.381725 -6.50931 -6.44751 -6.50927 -5.91543 GPRESSAVG: 366000 21.8101 15.2144 -6.54638 15.4078 -0.097154 -6.14927 -6.13912 -6.19524 -5.7298 TIMING: 366000 CPU: 946.916, 0.00259277/step Wall: 946.916, 0.00259277/step, 6.93853 hours remaining, 211.546875 MB of memory in use. ENERGY: 366000 588.6816 1764.0431 1753.3927 104.2247 -212722.6370 18429.2615 0.0000 0.0000 34337.0513 -155745.9821 297.7887 -190083.0334 -155653.3812 298.5458 65.1550 97.8035 560853.6729 5.3872 5.3277 PRESSURE: 367000 19.6658 -19.4242 92.0584 -19.4228 28.9757 70.8234 92.0578 70.8229 -12.0368 GPRESSURE: 367000 15.6646 -35.2102 83.4128 60.166 86.2535 108.195 53.9244 29.9545 30.3512 PRESSAVG: 367000 -8.16246 28.5364 24.5859 28.5364 14.5148 -1.06609 24.5859 -1.06609 -2.3057 GPRESSAVG: 367000 -8.47691 28.0827 24.6234 28.9231 14.6601 -0.867487 24.5109 -1.61844 -2.46283 TIMING: 367000 CPU: 949.478, 0.00256246/step Wall: 949.478, 0.00256246/step, 6.85671 hours remaining, 211.546875 MB of memory in use. ENERGY: 367000 636.6747 1747.8679 1730.3215 101.2853 -212721.6459 18266.9490 0.0000 0.0000 34520.6124 -155717.9351 299.3807 -190238.5475 -155626.2629 298.0406 12.2016 44.0898 560853.7436 1.3489 1.2401 PRESSURE: 368000 -21.7021 41.6692 153.563 41.6684 -385.932 84.3634 153.562 84.3643 -191.9 GPRESSURE: 368000 9.03115 84.2601 146.394 42.7089 -349.152 59.4559 129.904 14.5255 -159.655 PRESSAVG: 368000 30.1196 12.6442 9.98834 12.6442 -23.1244 24.2646 9.98839 24.2646 -0.963075 GPRESSAVG: 368000 30.3021 12.5638 9.44139 12.3219 -23.1778 23.6051 10.0632 24.371 -0.984321 TIMING: 368000 CPU: 952.043, 0.00256436/step Wall: 952.043, 0.00256436/step, 6.86108 hours remaining, 211.546875 MB of memory in use. ENERGY: 368000 573.4201 1802.6927 1764.2013 103.1145 -212086.8190 18009.8593 0.0000 0.0000 34441.3091 -155392.2220 298.6929 -189833.5311 -155294.4526 298.7476 -199.8449 -166.5919 563397.6289 2.0107 2.0467 LDB: ============= START OF LOAD BALANCING ============== 956.077 LDB: ============== END OF LOAD BALANCING =============== 956.078 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 956.079 LDB: ============= START OF LOAD BALANCING ============== 956.337 LDB: Largest compute 5787 load 0.021934 is 18.4% of average load 0.118921 LDB: Average compute 0.001340 is 1.1% of average load 0.118921 LDB: TIME 956.34 LOAD: AVG 0.118921 MAX 0.168991 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 956.341 LOAD: AVG 0.118921 MAX 0.168991 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 956.341 LOAD: AVG 0.118921 MAX 0.168991 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: ============== END OF LOAD BALANCING =============== 956.342 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 956.347 PRESSURE: 369000 -39.5517 -40.0516 -48.548 -40.0529 35.7904 -13.417 -48.5483 -13.4173 -193.382 GPRESSURE: 369000 -45.1043 -53.0514 -46.3656 66.9606 105.082 -48.6465 -54.949 -7.57708 -148.167 PRESSAVG: 369000 21.4284 -2.68444 -5.19063 -2.68448 -11.0851 -20.4823 -5.19062 -20.4823 -3.1109 GPRESSAVG: 369000 21.0661 -2.68155 -5.02578 -2.64643 -10.9863 -20.032 -4.89938 -20.6832 -2.86586 TIMING: 369000 CPU: 954.625, 0.00258208/step Wall: 954.625, 0.00258208/step, 6.90779 hours remaining, 212.250000 MB of memory in use. ENERGY: 369000 562.5598 1816.0815 1738.9406 97.1332 -211981.9377 18158.1138 0.0000 0.0000 34380.4457 -155228.6631 298.1651 -189609.1088 -155136.4483 299.5826 -65.7143 -29.3964 562994.6160 2.4108 2.4047 PRESSURE: 370000 -144.291 79.607 141.081 79.6075 -67.2826 -0.733855 141.082 -0.73536 39.0729 GPRESSURE: 370000 -135.221 76.4581 177.792 59.3943 -58.9493 9.09184 105.081 28.4212 131.896 PRESSAVG: 370000 -41.565 -8.07806 -31.02 -8.07809 37.9362 -9.88602 -31.02 -9.88604 6.40687 GPRESSAVG: 370000 -41.7298 -7.79203 -31.3951 -8.19373 38.2458 -10.0849 -30.8663 -9.81344 6.20402 TIMING: 370000 CPU: 957.191, 0.00256656/step Wall: 957.191, 0.00256656/step, 6.86554 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: 370000 582.5383 1802.8875 1754.5188 89.2163 -212251.1867 18137.5941 0.0000 0.0000 34583.1587 -155301.2730 299.9231 -189884.4317 -155204.0466 299.7476 -57.5002 -20.7581 562676.0002 0.9260 0.9067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 370000 WRITING COORDINATES TO DCD FILE MD.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 23.568 -92.8252 71.2656 -92.8253 -144.513 14.3102 71.2654 14.3098 23.4398 GPRESSURE: 371000 72.217 -89.9439 108.549 -118.527 -143.861 -89.1975 90.1566 104.362 66.6608 PRESSAVG: 371000 -11.8692 -32.4498 4.81105 -32.4498 -11.1411 -3.99108 4.81105 -3.99102 29.6829 GPRESSAVG: 371000 -11.7907 -32.9019 5.12599 -31.9754 -11.1887 -3.80058 4.37404 -4.22854 29.6002 TIMING: 371000 CPU: 959.808, 0.00261722/step Wall: 959.808, 0.00261722/step, 7.00033 hours remaining, 212.250000 MB of memory in use. ENERGY: 371000 580.9910 1815.1572 1739.1706 107.9393 -212574.1384 18287.4241 0.0000 0.0000 34488.1524 -155555.3038 299.0991 -190043.4562 -155465.0943 299.2688 -32.5016 -1.6611 563078.8461 2.2242 2.2069 PRESSURE: 372000 -75.7476 53.2519 -50.3598 53.2519 33.2166 169.054 -50.3601 169.054 252.728 GPRESSURE: 372000 -21.5703 29.6524 -71.2698 101.407 82.8748 132.944 6.42179 157.981 246.017 PRESSAVG: 372000 -35.1624 0.126012 -1.92827 0.125956 17.6877 32.4141 -1.92825 32.4141 30.8459 GPRESSAVG: 372000 -35.1653 0.126359 -2.48071 -0.214192 17.6891 32.3184 -1.99589 32.392 31.1874 TIMING: 372000 CPU: 962.367, 0.00255812/step Wall: 962.367, 0.00255812/step, 6.84155 hours remaining, 212.250000 MB of memory in use. ENERGY: 372000 579.6059 1840.9221 1742.4712 100.2052 -212489.2826 18473.3472 0.0000 0.0000 34618.6987 -155134.0322 300.2313 -189752.7308 -155044.0531 299.3389 70.0655 102.4405 561963.9334 4.4571 4.5704 LDB: ============= START OF LOAD BALANCING ============== 966.404 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 966.404 LDB: =============== DONE WITH MIGRATION ================ 966.405 LDB: ============= START OF LOAD BALANCING ============== 966.663 LDB: Largest compute 5787 load 0.020618 is 17.3% of average load 0.118918 LDB: Average compute 0.001341 is 1.1% of average load 0.118918 LDB: TIME 966.666 LOAD: AVG 0.118918 MAX 0.169444 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 966.667 LOAD: AVG 0.118918 MAX 0.169444 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 966.667 LOAD: AVG 0.118918 MAX 0.169444 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 966.669 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 966.673 PRESSURE: 373000 144.166 -114.947 -61.5433 -114.947 -28.0111 2.21749 -61.5424 2.21727 -81.7517 GPRESSURE: 373000 172.015 -50.3025 -30.0426 -183.215 11.6358 -33.1416 -49.0899 40.4641 -59.6901 PRESSAVG: 373000 -1.55901 25.2424 -7.39184 25.2423 8.1196 8.08268 -7.39187 8.08266 29.8537 GPRESSAVG: 373000 -1.73351 25.6389 -7.53357 24.5946 8.28496 8.09092 -7.29257 8.26388 29.9153 TIMING: 373000 CPU: 964.944, 0.00257698/step Wall: 964.944, 0.00257698/step, 6.89128 hours remaining, 211.148438 MB of memory in use. ENERGY: 373000 619.5097 1799.4807 1751.1686 94.1479 -212233.2533 18338.7926 0.0000 0.0000 34688.8359 -154941.3179 300.8396 -189630.1538 -154840.4002 299.9422 11.4678 41.3201 562889.8806 12.1381 12.1556 PRESSURE: 374000 -262.34 -274.629 10.8198 -274.629 151.828 51.2633 10.8193 51.2632 161.989 GPRESSURE: 374000 -188.266 -319.247 -137.825 -199.009 211.266 -17.499 -15.239 154.858 131.449 PRESSAVG: 374000 0.481264 -6.98649 -18.0266 -6.98652 -32.8518 -9.97384 -18.0266 -9.97383 25.0734 GPRESSAVG: 374000 0.554771 -7.5396 -18.2545 -6.85443 -32.8479 -10.0831 -17.93 -9.78183 25.0572 TIMING: 374000 CPU: 967.506, 0.00256269/step Wall: 967.506, 0.00256269/step, 6.85235 hours remaining, 211.351562 MB of memory in use. ENERGY: 374000 598.6729 1790.0827 1751.5291 96.9556 -211911.3120 18241.5406 0.0000 0.0000 34626.0771 -154806.4541 300.2953 -189432.5311 -154718.5318 300.6961 17.1588 51.4829 563052.9649 -2.4324 -2.4120 PRESSURE: 375000 -61.4709 -149.632 -155.563 -149.631 51.7041 -147.844 -155.564 -147.844 33.9037 GPRESSURE: 375000 28.86 -147.659 -187.376 -134.096 62.1003 -95.9499 -165.683 -159.338 41.9189 PRESSAVG: 375000 -11.113 -4.48936 -3.74332 -4.48934 2.148 10.616 -3.74335 10.616 -11.4159 GPRESSAVG: 375000 -11.0046 -4.49533 -3.57848 -4.53509 2.1235 10.8332 -3.77872 10.2361 -11.5517 TIMING: 375000 CPU: 970.075, 0.00256863/step Wall: 970.075, 0.00256863/step, 6.86751 hours remaining, 211.351562 MB of memory in use. ENERGY: 375000 600.8214 1816.9692 1748.5105 126.2497 -212178.2862 18321.6007 0.0000 0.0000 34585.4909 -154978.6437 299.9433 -189564.1346 -154888.5666 300.6513 8.0456 44.2931 562887.3032 -6.7936 -6.8109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 375000 WRITING COORDINATES TO DCD FILE MD.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 27.6204 -81.6537 -100.899 -81.6532 -137.162 83.812 -100.9 83.8122 146.021 GPRESSURE: 376000 34.1146 -98.0213 -48.1845 -75.2693 -108.386 165.539 -92.068 135.461 190.081 PRESSAVG: 376000 -13.4749 -3.44091 0.855045 -3.44091 6.46746 -6.45532 0.855086 -6.45534 4.23908 GPRESSAVG: 376000 -13.7607 -3.43445 0.727874 -3.24741 6.68725 -5.7551 0.5402 -6.43278 4.40922 TIMING: 376000 CPU: 972.682, 0.00260673/step Wall: 972.682, 0.00260673/step, 6.96867 hours remaining, 211.476562 MB of memory in use. ENERGY: 376000 600.4136 1811.6941 1737.5739 105.5482 -212509.3824 18371.9239 0.0000 0.0000 34879.4413 -155002.7874 302.4926 -189882.2287 -154905.1678 300.6677 12.1600 38.6033 562284.0217 -0.9228 -0.8881 LDB: ============= START OF LOAD BALANCING ============== 976.72 LDB: ============== END OF LOAD BALANCING =============== 976.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 976.722 LDB: ============= START OF LOAD BALANCING ============== 976.98 LDB: Largest compute 5787 load 0.020012 is 16.8% of average load 0.118865 LDB: Average compute 0.001347 is 1.1% of average load 0.118865 LDB: TIME 976.983 LOAD: AVG 0.118865 MAX 0.171659 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.438 MB LDB: TIME 976.984 LOAD: AVG 0.118865 MAX 0.171659 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: TIME 976.984 LOAD: AVG 0.118865 MAX 0.171659 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: ============== END OF LOAD BALANCING =============== 976.985 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 976.99 PRESSURE: 377000 152.719 -71.5982 18.4796 -71.5965 -68.2885 -19.1812 18.4793 -19.1811 -119.782 GPRESSURE: 377000 188.226 -62.6608 96.8812 -27.3051 -15.1346 24.555 5.30384 7.40861 -112.535 PRESSAVG: 377000 2.52111 15.6659 12.453 15.6659 -3.85366 3.85033 12.453 3.85032 0.436744 GPRESSAVG: 377000 2.83992 15.5675 13.2162 15.4582 -3.93689 3.57987 12.2234 3.64783 0.103764 TIMING: 377000 CPU: 975.266, 0.00258467/step Wall: 975.266, 0.00258467/step, 6.90897 hours remaining, 211.917969 MB of memory in use. ENERGY: 377000 610.6149 1740.9193 1756.0214 103.5628 -212228.1629 18348.2925 0.0000 0.0000 34458.6725 -155210.0795 298.8435 -189668.7520 -155128.3503 299.8605 -11.7839 20.1853 561333.2143 -0.2986 -0.3311 PRESSURE: 378000 -231.001 71.9246 214.983 71.9241 28.0977 -46.4228 214.983 -46.4218 -16.5509 GPRESSURE: 378000 -236.685 -2.98722 174.102 68.1274 38.8255 -86.0704 257.663 -59.6639 82.5949 PRESSAVG: 378000 5.74489 3.86313 29.8867 3.86313 12.8767 -4.08418 29.8867 -4.08422 -3.73925 GPRESSAVG: 378000 5.61491 4.24089 29.3664 3.72634 12.6604 -4.39295 30.247 -4.03383 -3.30851 TIMING: 378000 CPU: 977.827, 0.00256116/step Wall: 977.827, 0.00256116/step, 6.8454 hours remaining, 211.988281 MB of memory in use. ENERGY: 378000 619.0531 1717.5267 1757.4074 101.8674 -212223.6814 18234.0935 0.0000 0.0000 34578.7584 -155214.9748 299.8849 -189793.7332 -155121.4120 299.2518 -73.1512 -38.4216 563134.6474 4.9608 4.9889 PRESSURE: 379000 -342.783 -80.3731 -1.01177 -80.3731 -145.317 -96.9543 -1.01216 -96.9548 -129.741 GPRESSURE: 379000 -340.742 -161.116 -94.6491 -103.471 -127.642 -127.163 35.1514 -151.118 -68.1726 PRESSAVG: 379000 9.48223 -36.004 22.6429 -36.0041 -30.9937 -2.57498 22.6429 -2.57499 35.7222 GPRESSAVG: 379000 9.89219 -36.5075 22.7819 -36.2193 -30.9854 -2.32875 22.7244 -2.95385 35.5417 TIMING: 379000 CPU: 980.399, 0.00257141/step Wall: 980.399, 0.00257141/step, 6.8721 hours remaining, 211.988281 MB of memory in use. ENERGY: 379000 652.2160 1812.8281 1739.0194 105.6128 -212060.7734 18074.6034 0.0000 0.0000 34685.5074 -154990.9864 300.8107 -189676.4937 -154890.1183 300.0445 -205.9471 -178.8520 562245.8726 4.7369 4.8162 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 380000 -239.001 -113.482 -144.337 -113.483 -82.8103 -62.3179 -144.337 -62.317 -286.083 GPRESSURE: 380000 -178.635 -177.414 -94.6562 -128.455 -63.4374 -65.001 -190.455 -72.232 -254.711 PRESSAVG: 380000 -1.08931 6.21652 31.6892 6.21653 11.8199 -5.91609 31.6892 -5.91608 -14.4997 GPRESSAVG: 380000 -1.25725 5.82785 32.12 6.67461 11.8762 -6.18843 31.1815 -5.86013 -14.4383 TIMING: 380000 CPU: 982.985, 0.00258663/step Wall: 982.985, 0.00258663/step, 6.91205 hours remaining, 211.988281 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: 380000 609.0452 1697.9081 1768.8762 103.3609 -212141.3373 18163.3927 0.0000 0.0000 34524.7735 -155273.9806 299.4167 -189798.7540 -155179.8250 300.2427 -202.6314 -165.5944 561698.0106 -1.2564 -1.2731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 LDB: ============= START OF LOAD BALANCING ============== 987.023 LDB: ============== END OF LOAD BALANCING =============== 987.023 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 987.025 LDB: ============= START OF LOAD BALANCING ============== 987.282 LDB: Largest compute 5787 load 0.020032 is 16.8% of average load 0.118955 LDB: Average compute 0.001338 is 1.1% of average load 0.118955 LDB: TIME 987.285 LOAD: AVG 0.118955 MAX 0.166065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.145 MB LDB: TIME 987.286 LOAD: AVG 0.118955 MAX 0.166065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: TIME 987.286 LOAD: AVG 0.118955 MAX 0.166065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 987.288 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 987.292 PRESSURE: 381000 214.804 -61.1519 -14.062 -61.1504 158.321 13.7448 -14.0618 13.7469 45.9823 GPRESSURE: 381000 266.8 29.061 75.9963 -143.621 170.339 0.253986 -18.438 111.752 78.7197 PRESSAVG: 381000 -4.91763 9.7781 10.7501 9.77813 40.0031 17.6068 10.7501 17.6068 -37.9855 GPRESSAVG: 381000 -4.81999 10.2299 10.0696 9.45146 39.7506 17.4241 11.3328 18.1398 -37.8729 TIMING: 381000 CPU: 985.561, 0.00257598/step Wall: 985.561, 0.00257599/step, 6.88289 hours remaining, 210.375000 MB of memory in use. ENERGY: 381000 579.1955 1774.3117 1741.4482 106.6536 -212610.9443 18492.1417 0.0000 0.0000 34731.8818 -155185.3119 301.2129 -189917.1937 -155106.7625 299.5797 139.7025 171.9529 561907.0438 -0.9667 -0.9808 PRESSURE: 382000 102.257 -3.02051 -4.46387 -3.02006 -83.1504 15.5324 -4.46435 15.5317 -121.011 GPRESSURE: 382000 131.372 -52.9797 68.9024 8.92376 -70.1333 63.8687 46.8639 0.5675 -68.6167 PRESSAVG: 382000 8.04773 21.457 17.9464 21.457 -0.977984 6.02764 17.9464 6.0276 3.74512 GPRESSAVG: 382000 8.10851 21.2495 18.3691 21.647 -0.672605 6.27023 17.7105 5.77181 3.29703 TIMING: 382000 CPU: 988.13, 0.00256854/step Wall: 988.13, 0.00256854/step, 6.86228 hours remaining, 210.578125 MB of memory in use. ENERGY: 382000 594.5731 1800.8728 1746.4604 103.6395 -212243.8813 18302.2035 0.0000 0.0000 34228.9534 -155467.1785 296.8512 -189696.1319 -155374.5692 298.8540 -33.9681 -2.4594 561693.6973 3.6050 3.5776 PRESSURE: 383000 -113.418 11.0475 71.2414 11.0455 91.6012 27.3341 71.2414 27.3341 -173.348 GPRESSURE: 383000 -52.4869 21.0991 121.789 9.61216 114.477 28.7456 90.4988 92.4138 -154.749 PRESSAVG: 383000 -12.8153 -4.9519 -3.47623 -4.95193 36.0078 -8.78902 -3.47623 -8.78902 -6.09301 GPRESSAVG: 383000 -13.1516 -5.33413 -3.91721 -5.14663 36.3739 -8.83427 -3.63535 -8.41583 -6.20768 TIMING: 383000 CPU: 990.703, 0.00257259/step Wall: 990.703, 0.00257259/step, 6.87238 hours remaining, 210.781250 MB of memory in use. ENERGY: 383000 604.0119 1807.4662 1747.1377 99.7714 -212478.3044 18215.6477 0.0000 0.0000 34414.0848 -155590.1847 298.4568 -190004.2695 -155508.6338 298.2902 -65.0548 -30.9197 558629.2276 5.6998 5.6715 PRESSURE: 384000 52.1542 8.36342 10.3468 8.36287 7.77949 -23.2318 10.3464 -23.2318 -73.4111 GPRESSURE: 384000 71.3537 53.495 86.2311 20.4411 79.5286 41.2606 -20.0312 -70.9629 -78.5178 PRESSAVG: 384000 6.53447 4.02919 -1.04393 4.02924 30.6612 -36.8222 -1.0439 -36.8223 -42.4813 GPRESSAVG: 384000 6.51065 4.34768 -0.804984 3.92214 30.3352 -36.7056 -1.03769 -36.9209 -42.3011 TIMING: 384000 CPU: 993.259, 0.00255625/step Wall: 993.259, 0.00255625/step, 6.82802 hours remaining, 210.781250 MB of memory in use. ENERGY: 384000 593.9736 1774.4154 1752.5085 100.0056 -212239.7818 18076.6172 0.0000 0.0000 34488.8218 -155453.4397 299.1049 -189942.2615 -155363.6578 298.8236 -4.4925 24.1215 560501.4781 -1.7619 -1.8184 LDB: ============= START OF LOAD BALANCING ============== 997.292 LDB: ============== END OF LOAD BALANCING =============== 997.292 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 997.293 LDB: ============= START OF LOAD BALANCING ============== 997.552 LDB: Largest compute 5787 load 0.021355 is 18.0% of average load 0.118934 LDB: Average compute 0.001344 is 1.1% of average load 0.118934 LDB: TIME 997.555 LOAD: AVG 0.118934 MAX 0.166513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.117 MB LDB: TIME 997.556 LOAD: AVG 0.118934 MAX 0.166513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.188 MB LDB: TIME 997.556 LOAD: AVG 0.118934 MAX 0.166513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 997.558 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 997.562 PRESSURE: 385000 112.421 169.725 20.3221 169.725 217.491 -114.241 20.3212 -114.241 -124.241 GPRESSURE: 385000 177.471 86.6336 50.5707 189.289 232.803 -147.11 22.0389 -114.123 -117.392 PRESSAVG: 385000 9.89515 -1.63036 -9.22175 -1.63036 33.6385 -24.5131 -9.22177 -24.5131 -21.5446 GPRESSAVG: 385000 9.80002 -1.63797 -9.42866 -1.84662 33.5491 -24.4222 -8.96064 -24.469 -21.408 TIMING: 385000 CPU: 995.834, 0.00257541/step Wall: 995.834, 0.00257541/step, 6.87848 hours remaining, 210.437500 MB of memory in use. ENERGY: 385000 604.9744 1777.1714 1763.2600 104.7817 -212687.6679 18367.1714 0.0000 0.0000 34314.8768 -155755.4322 297.5964 -190070.3090 -155667.1511 298.5900 68.5572 97.6272 559754.7304 7.3297 7.3137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 385000 WRITING COORDINATES TO DCD FILE MD.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 -315.38 -57.5161 138.577 -57.5154 217.126 39.2842 138.576 39.2842 -323.445 GPRESSURE: 386000 -267.458 -30.452 110.948 -56.778 226.574 142.968 169.902 -41.8913 -276.737 PRESSAVG: 386000 36.8924 29.9416 -3.1599 29.9416 24.0205 -16.5477 -3.15992 -16.5477 -63.4897 GPRESSAVG: 386000 37.096 29.7853 -3.22028 29.8163 23.9277 -16.6464 -2.73357 -17.004 -63.2768 TIMING: 386000 CPU: 998.461, 0.00262649/step Wall: 998.461, 0.00262649/step, 7.0142 hours remaining, 210.562500 MB of memory in use. ENERGY: 386000 621.3694 1870.7376 1758.6516 102.8403 -213212.7769 18405.1316 0.0000 0.0000 34321.3078 -156132.7386 297.6522 -190454.0464 -156044.6712 297.8898 -140.5662 -105.8735 562374.5259 -0.8589 -0.7510 PRESSURE: 387000 204.218 -56.1737 -109.633 -56.1741 8.02489 -79.2115 -109.633 -79.2104 35.6598 GPRESSURE: 387000 201.345 -92.6553 -197.176 -54.4297 61.3105 -155.746 -77.7492 -7.31362 85.9769 PRESSAVG: 387000 22.7256 12.2733 -3.72836 12.2733 14.4574 1.94444 -3.72839 1.94443 -35.5743 GPRESSAVG: 387000 22.5219 12.4991 -3.29939 12.9154 14.6388 1.63171 -4.04598 2.45014 -35.5354 TIMING: 387000 CPU: 1001.02, 0.00256325/step Wall: 1001.02, 0.00256325/step, 6.84458 hours remaining, 210.562500 MB of memory in use. ENERGY: 387000 610.9149 1802.6342 1756.3074 95.5309 -212885.9331 18355.7546 0.0000 0.0000 34248.7767 -156016.0144 297.0232 -190264.7910 -155918.2300 296.7519 82.6344 116.2108 559197.8260 0.5362 0.5418 PRESSURE: 388000 -2.15527 112.416 13.9491 112.416 -39.5957 -26.6111 13.9487 -26.6125 85.9811 GPRESSURE: 388000 48.0462 121.273 49.4259 55.6124 -28.3047 -11.9264 -2.2127 20.7993 100.46 PRESSAVG: 388000 41.4421 11.4894 -18.1003 11.4894 -0.270333 -37.6248 -18.1003 -37.6248 -45.6265 GPRESSAVG: 388000 41.3859 11.88 -18.4127 10.4914 -0.0907869 -37.3255 -18.1139 -37.4299 -45.8638 TIMING: 388000 CPU: 1003.59, 0.00256763/step Wall: 1003.59, 0.00256763/step, 6.85556 hours remaining, 210.703125 MB of memory in use. ENERGY: 388000 573.3367 1736.5411 1733.9606 88.5577 -212549.4621 18176.7033 0.0000 0.0000 34440.2446 -155800.1182 298.6837 -190240.3627 -155707.6751 297.6036 14.7434 40.0673 560659.6447 -1.4849 -1.5229 LDB: ============= START OF LOAD BALANCING ============== 1007.63 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1007.63 LDB: =============== DONE WITH MIGRATION ================ 1007.63 LDB: ============= START OF LOAD BALANCING ============== 1007.89 LDB: Largest compute 5787 load 0.019959 is 16.8% of average load 0.118850 LDB: Average compute 0.001342 is 1.1% of average load 0.118850 LDB: TIME 1007.89 LOAD: AVG 0.11885 MAX 0.169346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.633 MB LDB: TIME 1007.89 LOAD: AVG 0.11885 MAX 0.169346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: TIME 1007.89 LOAD: AVG 0.11885 MAX 0.169346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1007.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1007.9 PRESSURE: 389000 51.7886 -77.0278 -227.334 -77.0283 -199.339 -45.278 -227.335 -45.277 -123.987 GPRESSURE: 389000 32.1008 -135.921 -209.241 -95.5763 -192.609 2.82661 -243.088 -51.3712 -20.3357 PRESSAVG: 389000 -0.87171 -10.0452 -2.4071 -10.0452 -11.6887 5.68841 -2.40711 5.68843 11.8122 GPRESSAVG: 389000 -1.02713 -10.7487 -2.55115 -9.57933 -12.1839 5.60356 -2.6653 5.73411 12.469 TIMING: 389000 CPU: 1006.18, 0.00258757/step Wall: 1006.18, 0.00258757/step, 6.90809 hours remaining, 209.863281 MB of memory in use. ENERGY: 389000 609.1108 1784.3025 1757.2087 105.5863 -212364.8495 18104.8164 0.0000 0.0000 34230.1434 -155773.6814 296.8616 -190003.8248 -155687.2513 298.2895 -90.5125 -60.2813 561138.4212 -0.2494 -0.2473 PRESSURE: 390000 31.0683 -57.1815 -109.588 -57.1813 199.294 247.684 -109.588 247.685 122.62 GPRESSURE: 390000 137.659 -67.7994 -101.355 -15.161 210.051 257.047 -58.7116 252.647 112.481 PRESSAVG: 390000 -8.52768 -10.917 -28.2224 -10.917 25.425 0.0722919 -28.2224 0.0722758 -20.6458 GPRESSAVG: 390000 -8.4836 -10.7785 -27.9947 -10.8435 25.5487 0.210055 -27.7837 -0.353273 -20.7849 TIMING: 390000 CPU: 1008.74, 0.00256413/step Wall: 1008.74, 0.00256413/step, 6.8448 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: 390000 586.0457 1736.3070 1746.2846 87.0296 -212891.6754 18559.7483 0.0000 0.0000 34337.5329 -155838.7272 297.7929 -190176.2601 -155749.9338 297.7416 117.6607 153.3969 562006.0826 -1.2495 -1.2399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 WRITING COORDINATES TO DCD FILE MD.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 62.0149 52.2595 130.006 52.2594 -83.3173 32.8517 130.007 32.8529 -250.632 GPRESSURE: 391000 78.7935 40.3953 138.674 22.1858 -17.7931 10.671 127.568 48.6034 -225.016 PRESSAVG: 391000 14.1726 43.5446 -1.08517 43.5446 9.1196 -2.6716 -1.08515 -2.67154 -11.6562 GPRESSAVG: 391000 14.1537 43.3226 -1.25288 43.75 9.4212 -2.48806 -0.849364 -2.56083 -11.84 TIMING: 391000 CPU: 1011.35, 0.00261007/step Wall: 1011.35, 0.00261007/step, 6.96672 hours remaining, 210.066406 MB of memory in use. ENERGY: 391000 552.2150 1777.7190 1743.5929 103.4731 -212543.3503 18072.8016 0.0000 0.0000 34425.0712 -155868.4775 298.5521 -190293.5486 -155776.9604 298.2473 -90.6449 -54.6718 561827.3374 3.8786 3.9116 PRESSURE: 392000 67.2278 -39.9681 216.081 -39.968 71.3366 57.9089 216.081 57.9087 -25.6933 GPRESSURE: 392000 86.5037 -34.4062 129.544 -66.0957 82.1957 9.73181 260.138 141.538 44.655 PRESSAVG: 392000 14.869 -14.6755 -9.63404 -14.6756 -2.50531 6.1208 -9.63402 6.12078 -7.71037 GPRESSAVG: 392000 14.7429 -14.7415 -9.49921 -14.8239 -2.5824 6.01745 -9.87411 6.0753 -7.79506 TIMING: 392000 CPU: 1013.92, 0.00256913/step Wall: 1013.92, 0.00256913/step, 6.85673 hours remaining, 210.066406 MB of memory in use. ENERGY: 392000 609.9436 1778.6265 1769.1579 103.1506 -212889.9527 18615.9157 0.0000 0.0000 34465.3318 -155547.8265 298.9012 -190013.1584 -155461.4373 298.4351 37.6237 71.1181 561396.8406 1.5511 1.4552 LDB: ============= START OF LOAD BALANCING ============== 1017.96 LDB: ============== END OF LOAD BALANCING =============== 1017.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1017.96 LDB: ============= START OF LOAD BALANCING ============== 1018.22 LDB: Largest compute 5787 load 0.019597 is 16.5% of average load 0.118935 LDB: Average compute 0.001337 is 1.1% of average load 0.118935 LDB: TIME 1018.22 LOAD: AVG 0.118935 MAX 0.168133 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.633 MB LDB: TIME 1018.22 LOAD: AVG 0.118935 MAX 0.168133 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.633 MB LDB: TIME 1018.22 LOAD: AVG 0.118935 MAX 0.168133 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.633 MB LDB: ============== END OF LOAD BALANCING =============== 1018.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1018.23 PRESSURE: 393000 -164.846 155.652 66.2093 155.651 -202.2 65.5384 66.2076 65.5372 -106.952 GPRESSURE: 393000 -155.397 13.8263 91.9036 176.121 -196.03 63.73 99.7978 1.5598 -22.285 PRESSAVG: 393000 9.78791 5.3624 26.3293 5.36239 -1.42707 19.7479 26.3293 19.7479 0.464603 GPRESSAVG: 393000 9.89824 5.58864 26.452 5.53599 -1.70874 19.6453 26.2421 19.7606 0.495641 TIMING: 393000 CPU: 1016.51, 0.00258342/step Wall: 1016.51, 0.00258342/step, 6.89415 hours remaining, 210.066406 MB of memory in use. ENERGY: 393000 573.9934 1792.2757 1748.4028 102.3067 -212004.8779 17936.0443 0.0000 0.0000 34760.7775 -155091.0774 301.4635 -189851.8549 -154995.3455 299.6819 -157.9995 -124.5709 562696.2029 2.9418 2.8950 PRESSURE: 394000 182.331 3.50843 121.907 3.5098 200.776 -106.572 121.907 -106.572 157.358 GPRESSURE: 394000 249.815 -128.526 60.4048 85.5199 266.154 -48.0017 200.325 -48.1921 123.007 PRESSAVG: 394000 -5.33922 -4.13533 1.71864 -4.13536 -16.6271 6.32749 1.71861 6.32746 22.1235 GPRESSAVG: 394000 -5.2534 -3.93806 1.95159 -4.07644 -16.7458 6.59514 1.64516 6.30963 22.0713 TIMING: 394000 CPU: 1019.07, 0.00256579/step Wall: 1019.07, 0.00256579/step, 6.84638 hours remaining, 210.066406 MB of memory in use. ENERGY: 394000 604.2035 1768.1325 1758.1003 104.3740 -212481.3355 18583.3816 0.0000 0.0000 34588.6987 -155074.4450 299.9711 -189663.1436 -154982.4923 300.0780 180.1550 212.9920 562004.7561 0.0524 0.0241 PRESSURE: 395000 47.2974 -15.5531 -81.7743 -15.5521 38.7432 -104.77 -81.7739 -104.77 -43.3628 GPRESSURE: 395000 32.5384 -19.7839 -17.9435 61.2529 64.9383 -142.675 -90.505 -105.848 49.8468 PRESSAVG: 395000 6.54725 1.16653 20.4652 1.16654 -28.2407 50.4039 20.4652 50.4039 29.7356 GPRESSAVG: 395000 6.34049 0.758175 20.3421 0.956179 -28.0631 50.077 20.2719 50.7019 29.9444 TIMING: 395000 CPU: 1021.65, 0.00257551/step Wall: 1021.65, 0.00257551/step, 6.87162 hours remaining, 210.066406 MB of memory in use. ENERGY: 395000 637.6998 1839.3668 1738.8582 97.9104 -212529.7256 18339.1897 0.0000 0.0000 34720.1675 -155156.5331 301.1113 -189876.7006 -155062.1732 299.7726 14.2259 49.1078 562410.9654 2.6807 2.7406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 395000 WRITING COORDINATES TO DCD FILE MD.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 -182.815 3.67355 16.6884 3.67335 103.627 -15.524 16.6876 -15.5234 -272.444 GPRESSURE: 396000 -142.947 23.4885 70.7304 74.0922 130.602 14.1471 27.9273 31.3118 -248.003 PRESSAVG: 396000 26.9088 -26.5129 -17.6082 -26.5128 1.60774 14.9699 -17.6081 14.97 -7.54355 GPRESSAVG: 396000 26.9181 -26.4204 -17.4516 -26.2262 1.735 15.6882 -17.5561 15.1692 -7.81277 TIMING: 396000 CPU: 1024.41, 0.00276103/step Wall: 1024.41, 0.00276103/step, 7.3658 hours remaining, 210.066406 MB of memory in use. ENERGY: 396000 630.4457 1791.1490 1729.9984 96.7702 -212543.4149 18451.9735 0.0000 0.0000 34648.2593 -155194.8189 300.4877 -189843.0782 -155096.9332 299.7456 -117.2106 -86.7829 562286.1982 6.9910 6.9468 LDB: ============= START OF LOAD BALANCING ============== 1028.44 LDB: ============== END OF LOAD BALANCING =============== 1028.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1028.45 LDB: ============= START OF LOAD BALANCING ============== 1028.7 LDB: Largest compute 5787 load 0.020607 is 17.3% of average load 0.118932 LDB: Average compute 0.001339 is 1.1% of average load 0.118932 LDB: TIME 1028.71 LOAD: AVG 0.118932 MAX 0.168437 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 1028.71 LOAD: AVG 0.118932 MAX 0.168437 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 1028.71 LOAD: AVG 0.118932 MAX 0.168437 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1028.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1028.71 PRESSURE: 397000 -184.099 53.9165 -118.478 53.916 -223.981 -109.659 -118.478 -109.658 -83.7023 GPRESSURE: 397000 -160.543 67.4186 -68.1715 74.7074 -160.399 -136.867 -168.729 -79.3003 -82.3008 PRESSAVG: 397000 -10.6207 -9.63588 9.8587 -9.63588 20.6556 -4.54683 9.85869 -4.54681 -10.9854 GPRESSAVG: 397000 -10.7149 -10.0146 9.41976 -9.52757 20.533 -4.79806 10.0781 -4.98327 -10.8778 TIMING: 397000 CPU: 1026.98, 0.00257177/step Wall: 1026.98, 0.00257177/step, 6.86019 hours remaining, 210.835938 MB of memory in use. ENERGY: 397000 613.5719 1787.6580 1736.5178 101.1267 -212698.0407 18152.9004 0.0000 0.0000 34676.0950 -155630.1711 300.7291 -190306.2661 -155532.8639 298.8175 -163.9274 -134.4141 560250.9575 -0.3169 -0.3532 PRESSURE: 398000 -309.288 196.424 4.75715 196.423 269.204 -263.744 4.75752 -263.744 32.255 GPRESSURE: 398000 -282.15 117.025 31.8881 128.806 344.957 -230.489 -4.79807 -286.816 36.8578 PRESSAVG: 398000 0.296835 -11.241 -33.8132 -11.241 16.2129 -2.53603 -33.8132 -2.53601 -0.59235 GPRESSAVG: 398000 0.385968 -11.0643 -33.4177 -11.6712 16.3375 -2.5729 -34.27 -2.32558 -0.512738 TIMING: 398000 CPU: 1029.55, 0.00256633/step Wall: 1029.55, 0.00256633/step, 6.84498 hours remaining, 210.835938 MB of memory in use. ENERGY: 398000 585.7662 1843.1332 1725.7823 97.3391 -212691.1840 18383.1917 0.0000 0.0000 34334.9780 -155720.9935 297.7707 -190055.9716 -155631.9674 298.1533 -2.6096 33.2216 560379.2821 5.3058 5.4036 PRESSURE: 399000 -179.788 -48.6841 -61.5417 -48.6851 -271.515 -73.4541 -61.5412 -73.4551 -193.861 GPRESSURE: 399000 -121.89 -146.178 -80.7333 6.61518 -229.89 -51.0932 -3.96278 -53.2419 -176.837 PRESSAVG: 399000 34.2601 2.1672 -16.8714 2.16723 -13.3704 8.67537 -16.8714 8.67536 2.98841 GPRESSAVG: 399000 33.8786 2.09974 -17.2734 2.54219 -13.0705 8.8078 -16.1349 8.93982 3.03425 TIMING: 399000 CPU: 1032.11, 0.00256381/step Wall: 1032.11, 0.00256381/step, 6.83754 hours remaining, 210.835938 MB of memory in use. ENERGY: 399000 593.4382 1754.6196 1721.0136 89.0659 -212452.8162 18111.4328 0.0000 0.0000 34429.9690 -155753.2771 298.5945 -190183.2461 -155652.8912 298.0981 -215.0547 -176.2056 560932.0476 7.9594 7.9475 PRESSURE: 400000 231.474 34.3059 -92.6641 34.3058 -88.0633 54.4186 -92.6624 54.4174 -95.6902 GPRESSURE: 400000 235.904 -39.2948 -94.1064 48.7815 -66.5376 58.6474 -24.1666 82.8892 -15.2341 PRESSAVG: 400000 -21.912 39.2676 -26.3357 39.2676 3.69693 -7.91451 -26.3357 -7.91448 -7.61239 GPRESSAVG: 400000 -21.8128 39.3263 -25.9941 39.0365 3.4946 -7.64033 -26.28 -8.16038 -7.64113 TIMING: 400000 CPU: 1034.68, 0.00256618/step Wall: 1034.68, 0.00256618/step, 6.84315 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: 400000 584.4215 1741.2790 1746.0608 98.6215 -212780.2834 18427.1850 0.0000 0.0000 34394.3587 -155788.3568 298.2857 -190182.7155 -155698.7360 297.9849 15.9069 51.3776 562400.8725 -8.6092 -8.6531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 WRITING COORDINATES TO DCD FILE MD.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 ============== 1038.78 LDB: ============== END OF LOAD BALANCING =============== 1038.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1038.78 LDB: ============= START OF LOAD BALANCING ============== 1039.04 LDB: Largest compute 5787 load 0.019072 is 16.0% of average load 0.118889 LDB: Average compute 0.001336 is 1.1% of average load 0.118889 LDB: TIME 1039.04 LOAD: AVG 0.118889 MAX 0.164615 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 1039.04 LOAD: AVG 0.118889 MAX 0.164615 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 1039.04 LOAD: AVG 0.118889 MAX 0.164615 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1039.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1039.05 PRESSURE: 401000 -377.979 -155.12 -140.84 -155.121 -257.164 40.6067 -140.84 40.6068 130.165 GPRESSURE: 401000 -376.756 -129.306 -72.1277 -177.403 -167.357 68.1569 -148.307 -45.0135 141.158 PRESSAVG: 401000 -27.0599 -12.3429 -29.2793 -12.3429 33.698 -26.3829 -29.2793 -26.3829 -4.48858 GPRESSAVG: 401000 -27.3303 -12.6476 -29.1811 -11.9481 33.7586 -26.4572 -29.4155 -26.4221 -4.4437 TIMING: 401000 CPU: 1037.32, 0.00264527/step Wall: 1037.32, 0.00264527/step, 7.05332 hours remaining, 209.867188 MB of memory in use. ENERGY: 401000 599.4760 1751.8466 1741.6386 103.4152 -211917.0473 17973.6509 0.0000 0.0000 34527.4195 -155219.6005 299.4397 -189747.0201 -155124.9500 299.0782 -168.3260 -134.3183 563138.5976 0.7165 0.6615 PRESSURE: 402000 -120.762 -155.952 -67.3969 -155.952 325.663 45.9452 -67.3977 45.9455 -195.468 GPRESSURE: 402000 -78.9575 -77.8375 30.5618 -221.474 393.991 50.1094 -101.71 -0.426188 -205.887 PRESSAVG: 402000 -4.91634 -8.60222 14.1872 -8.60223 17.7722 -31.0548 14.1872 -31.0549 -11.2076 GPRESSAVG: 402000 -4.75275 -8.59437 14.0858 -8.8751 17.6896 -31.0111 14.42 -31.2679 -11.4044 TIMING: 402000 CPU: 1039.88, 0.00256187/step Wall: 1039.88, 0.00256187/step, 6.83023 hours remaining, 209.867188 MB of memory in use. ENERGY: 402000 600.2293 1750.8103 1758.6468 108.0399 -211880.2804 17984.4056 0.0000 0.0000 34535.7617 -155142.3868 299.5120 -189678.1485 -155043.5761 299.4124 3.1443 36.3819 559847.4263 0.5494 0.5108 PRESSURE: 403000 36.3938 -13.3752 49.0363 -13.3755 -10.9671 -33.9589 49.0355 -33.9588 -66.9175 GPRESSURE: 403000 68.5488 -45.8426 28.2824 -23.4672 59.3085 -50.8521 101.88 -30.7435 -81.961 PRESSAVG: 403000 24.2597 -7.13509 -15.9291 -7.13508 6.7845 -32.485 -15.9291 -32.485 -2.30992 GPRESSAVG: 403000 24.1958 -6.7642 -15.9407 -6.95027 6.6571 -32.8565 -16.307 -32.459 -2.41837 TIMING: 403000 CPU: 1042.45, 0.00256383/step Wall: 1042.45, 0.00256383/step, 6.83473 hours remaining, 209.867188 MB of memory in use. ENERGY: 403000 610.7770 1776.3515 1733.3282 100.4418 -211891.0878 18283.2859 0.0000 0.0000 34443.0096 -154943.8939 298.7076 -189386.9035 -154853.6485 299.8955 -13.8303 15.2988 563413.3903 9.5781 9.4782 PRESSURE: 404000 154.423 13.6354 -130.158 13.6364 -7.64497 -159.213 -130.159 -159.214 -104.785 GPRESSURE: 404000 178.52 34.5493 -202.169 -14.0911 37.4822 -115.268 -38.7326 -150.563 -85.9358 PRESSAVG: 404000 7.0892 13.518 -8.20203 13.518 -43.7871 11.2745 -8.20206 11.2745 35.5806 GPRESSAVG: 404000 7.01445 13.2632 -8.21916 13.4423 -43.7503 11.4546 -8.14964 11.2798 35.4969 TIMING: 404000 CPU: 1045, 0.00255697/step Wall: 1045, 0.00255697/step, 6.81576 hours remaining, 209.867188 MB of memory in use. ENERGY: 404000 619.3152 1803.6740 1730.5353 94.6767 -212725.6072 18603.5065 0.0000 0.0000 34671.9142 -155201.9853 300.6928 -189873.8995 -155111.7888 300.0628 13.9976 43.3553 562864.9668 -0.3725 -0.4130 LDB: ============= START OF LOAD BALANCING ============== 1049.04 LDB: ============== END OF LOAD BALANCING =============== 1049.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1049.04 LDB: ============= START OF LOAD BALANCING ============== 1049.3 LDB: Largest compute 5787 load 0.021404 is 18.0% of average load 0.119008 LDB: Average compute 0.001338 is 1.1% of average load 0.119008 LDB: TIME 1049.3 LOAD: AVG 0.119008 MAX 0.164978 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.379 MB LDB: TIME 1049.3 LOAD: AVG 0.119008 MAX 0.164978 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: TIME 1049.3 LOAD: AVG 0.119008 MAX 0.164978 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: ============== END OF LOAD BALANCING =============== 1049.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1049.31 WRITING VELOCITIES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 405000 WRITING COORDINATES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART COORDINATES PRESSURE: 405000 89.456 -1.2043 -178.427 -1.20455 29.8594 67.7232 -178.429 67.7238 -70.8555 GPRESSURE: 405000 133.833 -7.99504 -222.405 -17.4959 15.3377 -40.9031 -209.278 75.1857 1.13317 PRESSAVG: 405000 24.0702 -8.28038 0.989945 -8.28039 -9.4114 -50.4655 0.989957 -50.4655 0.798027 GPRESSAVG: 405000 24.2503 -8.36252 1.16853 -7.95207 -9.39216 -50.6731 1.0902 -50.6485 0.492593 TIMING: 405000 CPU: 1047.61, 0.00260865/step Wall: 1047.61, 0.00260865/step, 6.95279 hours remaining, 212.250000 MB of memory in use. ENERGY: 405000 573.9654 1776.0450 1716.0408 97.7164 -212392.7128 18222.4087 0.0000 0.0000 34582.7820 -155423.7546 299.9198 -190006.5366 -155331.8945 298.9170 16.1533 50.1014 561840.4781 5.1523 5.1169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 405000 PRESSURE: 406000 -44.0863 -52.3465 -81.2758 -52.3462 25.4002 58.935 -81.2761 58.9351 -153.98 GPRESSURE: 406000 -40.2448 -23.0011 -107.04 -41.7813 129.293 44.4577 -89.6413 70.2092 -159.172 PRESSAVG: 406000 -6.46115 0.53039 -11.3752 0.530425 21.0378 17.0578 -11.3752 17.0578 -8.00509 GPRESSAVG: 406000 -6.96819 0.619573 -11.5869 -0.318278 20.9522 16.9086 -10.9979 17.0344 -7.70669 TIMING: 406000 CPU: 1050.18, 0.0025705/step Wall: 1050.18, 0.0025705/step, 6.85039 hours remaining, 212.250000 MB of memory in use. ENERGY: 406000 592.0676 1760.6193 1716.1823 94.2383 -212395.0733 18281.4724 0.0000 0.0000 34546.0885 -155404.4048 299.6016 -189950.4933 -155317.2681 299.1609 -57.5553 -23.3745 562092.5299 2.1905 2.0924 PRESSURE: 407000 -86.8123 36.7096 15.7338 36.7105 64.535 307.176 15.7331 307.177 12.5417 GPRESSURE: 407000 -45.6734 53.9282 -89.6112 -36.4794 108.077 271.709 53.8298 282.458 31.0358 PRESSAVG: 407000 -17.0044 16.5772 -30.242 16.5772 18.5117 -12.3126 -30.242 -12.3127 -2.06584 GPRESSAVG: 407000 -16.8617 16.4999 -30.1631 17.1918 18.6982 -11.9107 -30.2269 -12.5909 -2.23188 TIMING: 407000 CPU: 1052.76, 0.00257282/step Wall: 1052.76, 0.00257282/step, 6.85584 hours remaining, 212.250000 MB of memory in use. ENERGY: 407000 588.8239 1849.6021 1732.5597 96.5093 -212523.4387 18315.6748 0.0000 0.0000 34480.1264 -155460.1425 299.0295 -189940.2690 -155366.7634 299.0240 -3.2452 31.1464 561828.3264 -0.1862 -0.1318 PRESSURE: 408000 18.8807 11.0995 9.93844 11.0991 -279.639 29.5138 9.93913 29.512 -174.193 GPRESSURE: 408000 113.721 -65.4339 6.12418 66.1961 -255.022 38.6552 -53.635 13.9578 -187.092 PRESSAVG: 408000 19.7352 -22.4708 -10.7767 -22.4708 -14.9093 35.2448 -10.7767 35.2448 0.598829 GPRESSAVG: 408000 19.7642 -22.5568 -10.8115 -22.442 -14.9667 34.982 -10.9117 35.6356 0.491886 TIMING: 408000 CPU: 1055.33, 0.00256922/step Wall: 1055.33, 0.00256922/step, 6.84555 hours remaining, 212.250000 MB of memory in use. ENERGY: 408000 579.9835 1756.3702 1727.3248 104.0501 -212066.0323 18104.1983 0.0000 0.0000 34522.5350 -155271.5706 299.3973 -189794.1055 -155174.8305 298.9142 -144.9835 -109.4642 562049.9070 1.8082 1.7631 LDB: ============= START OF LOAD BALANCING ============== 1059.36 LDB: ============== END OF LOAD BALANCING =============== 1059.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1059.36 LDB: ============= START OF LOAD BALANCING ============== 1059.62 LDB: Largest compute 5787 load 0.020920 is 17.6% of average load 0.118939 LDB: Average compute 0.001341 is 1.1% of average load 0.118939 LDB: TIME 1059.62 LOAD: AVG 0.118939 MAX 0.166045 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.406 MB LDB: TIME 1059.62 LOAD: AVG 0.118939 MAX 0.166045 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: TIME 1059.62 LOAD: AVG 0.118939 MAX 0.166045 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1059.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1059.63 PRESSURE: 409000 175.052 -79.0783 24.634 -79.0797 -167.593 55.4274 24.635 55.4277 33.4907 GPRESSURE: 409000 219.716 47.6076 74.0873 -117.594 -122.205 81.2235 4.20456 -2.46821 46.2658 PRESSAVG: 409000 -28.6739 19.8394 3.3907 19.8394 -1.4213 11.8114 3.3907 11.8115 43.3083 GPRESSAVG: 409000 -28.7714 20.0346 3.67392 19.4233 -1.30767 11.7385 3.13204 11.4806 43.1588 TIMING: 409000 CPU: 1057.9, 0.00257566/step Wall: 1057.9, 0.00257566/step, 6.86199 hours remaining, 211.609375 MB of memory in use. ENERGY: 409000 603.8232 1768.3804 1734.4372 102.8390 -212290.4899 18173.2996 0.0000 0.0000 34540.1020 -155367.6085 299.5497 -189907.7105 -155274.8270 299.2501 13.6499 47.9256 560370.5465 4.4044 4.3599 PRESSURE: 410000 -8.4715 83.9129 -64.5068 83.9125 -137.11 74.0206 -64.5074 74.0194 -94.376 GPRESSURE: 410000 -1.30297 138.682 -48.6312 -14.2336 -78.4923 78.6791 -47.8564 65.6625 -68.3248 PRESSAVG: 410000 -51.4664 19.1416 9.69893 19.1416 60.5275 10.2063 9.69896 10.2063 -5.52339 GPRESSAVG: 410000 -51.6027 19.1561 9.18514 19.0941 60.5316 9.97373 9.96781 10.6032 -5.50915 TIMING: 410000 CPU: 1060.47, 0.002572/step Wall: 1060.47, 0.002572/step, 6.85152 hours remaining, 211.812500 MB of memory 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 574.6477 1774.3691 1746.7312 95.1361 -212231.3442 18168.0424 0.0000 0.0000 34319.1390 -155553.2786 297.6334 -189872.4176 -155461.4739 299.3205 -79.9857 -49.3733 562021.8023 1.1792 1.1399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 WRITING COORDINATES TO DCD FILE MD.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 -51.2838 -67.8356 -154.267 -67.8361 17.0094 -223.858 -154.267 -223.858 -98.9291 GPRESSURE: 411000 -50.6322 -144.834 -180.074 52.4098 76.4085 -239.064 -86.7334 -189.611 -64.2357 PRESSAVG: 411000 2.31582 2.20209 -18.551 2.20207 -17.2708 -4.91981 -18.551 -4.91981 8.97717 GPRESSAVG: 411000 2.34661 2.12162 -18.5255 2.25448 -17.3553 -4.3293 -18.5485 -5.201 8.98413 TIMING: 411000 CPU: 1063.07, 0.0025926/step Wall: 1063.07, 0.0025926/step, 6.90568 hours remaining, 211.812500 MB of memory in use. ENERGY: 411000 626.4831 1817.8634 1718.9380 100.7585 -212352.7541 18265.5032 0.0000 0.0000 34442.7495 -155380.4585 298.7054 -189823.2080 -155287.5618 299.1810 -44.4012 -12.8198 561453.7907 -1.9926 -2.0082 PRESSURE: 412000 -48.2986 -18.167 91.4778 -18.1671 119.052 0.179829 91.4773 0.180527 205.993 GPRESSURE: 412000 17.5576 -7.78193 73.6569 -123.558 106.333 -29.541 90.9875 67.7772 254.296 PRESSAVG: 412000 44.0667 -16.2794 -32.4919 -16.2795 -11.7618 -20.1611 -32.4919 -20.1611 -34.754 GPRESSAVG: 412000 43.9788 -16.1675 -32.4059 -16.2773 -11.7639 -20.3523 -32.7463 -19.9735 -34.7 TIMING: 412000 CPU: 1065.63, 0.00256633/step Wall: 1065.63, 0.00256633/step, 6.83499 hours remaining, 211.812500 MB of memory in use. ENERGY: 412000 614.9065 1781.9593 1732.2056 104.1054 -212652.0767 18538.8590 0.0000 0.0000 34455.5420 -155424.4989 298.8163 -189880.0409 -155335.9851 298.5777 92.2486 126.0622 563085.0839 -0.8164 -0.8284 LDB: ============= START OF LOAD BALANCING ============== 1069.67 LDB: ============== END OF LOAD BALANCING =============== 1069.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1069.67 LDB: ============= START OF LOAD BALANCING ============== 1069.92 LDB: Largest compute 5787 load 0.020947 is 17.6% of average load 0.118863 LDB: Average compute 0.001341 is 1.1% of average load 0.118863 LDB: TIME 1069.93 LOAD: AVG 0.118863 MAX 0.166656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 1069.93 LOAD: AVG 0.118863 MAX 0.166656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 1069.93 LOAD: AVG 0.118863 MAX 0.166656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1069.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1069.93 PRESSURE: 413000 -264.001 91.7999 70.005 91.7982 -246.241 -59.1661 70.0056 -59.1656 -7.63664 GPRESSURE: 413000 -271.158 135.313 41.482 111.16 -172.582 -58.0361 55.8484 -47.6149 24.0499 PRESSAVG: 413000 24.3461 3.20256 -24.0643 3.2026 -25.6714 7.07202 -24.0643 7.07204 10.2643 GPRESSAVG: 413000 24.2096 2.81896 -24.2772 3.56513 -25.8136 7.33774 -24.1073 6.82173 10.3102 TIMING: 413000 CPU: 1068.21, 0.00257615/step Wall: 1068.21, 0.00257615/step, 6.86043 hours remaining, 211.859375 MB of memory in use. ENERGY: 413000 637.9812 1747.5597 1737.7983 115.8110 -212413.9911 18207.9403 0.0000 0.0000 34623.3544 -155343.5462 300.2717 -189966.9006 -155250.6972 299.2073 -172.6261 -139.8967 562255.4360 2.9797 2.9021 PRESSURE: 414000 -177.387 -22.7089 -49.8143 -22.7074 -262.496 -22.3799 -49.8135 -22.3803 -132.438 GPRESSURE: 414000 -102.157 -2.79814 3.49974 -60.8257 -256.545 1.94281 -136.969 -49.3095 -124.451 PRESSAVG: 414000 -30.0167 -10.2693 25.6661 -10.2693 16.9434 -13.4591 25.6661 -13.4591 15.8924 GPRESSAVG: 414000 -30.0057 -9.86154 25.97 -10.5925 17.288 -13.2707 25.6965 -13.5549 15.6389 TIMING: 414000 CPU: 1070.78, 0.00256767/step Wall: 1070.78, 0.00256767/step, 6.83712 hours remaining, 212.062500 MB of memory in use. ENERGY: 414000 605.9325 1773.4523 1750.5516 101.9870 -212701.6050 18128.1650 0.0000 0.0000 34732.5992 -155608.9175 301.2191 -190341.5166 -155511.3010 299.1774 -190.7739 -161.0510 562776.3160 0.9397 0.9737 PRESSURE: 415000 -65.4342 165.026 35.2494 165.026 55.9916 58.0825 35.2491 58.0826 2.57128 GPRESSURE: 415000 -49.5511 115.945 -58.9898 53.2601 95.2386 9.36053 130.596 16.4313 34.2521 PRESSAVG: 415000 9.30217 -22.7358 22.314 -22.7358 -14.9571 -6.96185 22.314 -6.96182 -14.0729 GPRESSAVG: 415000 9.4315 -23.4096 22.3012 -22.5002 -15.3301 -6.95055 22.4431 -7.29228 -13.8191 TIMING: 415000 CPU: 1073.34, 0.00256702/step Wall: 1073.34, 0.00256702/step, 6.83469 hours remaining, 212.062500 MB of memory in use. ENERGY: 415000 610.8207 1757.9452 1732.6525 95.9680 -212335.2869 18230.8135 0.0000 0.0000 34507.6148 -155399.4721 299.2679 -189907.0869 -155309.1461 298.6535 -2.2904 26.6465 561579.6506 -6.5759 -6.5726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 415000 WRITING COORDINATES TO DCD FILE MD.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 17.8135 41.5063 53.6476 41.506 79.2558 -72.6825 53.6474 -72.6812 -121.766 GPRESSURE: 416000 28.0543 43.2196 46.7908 -14.2857 101.355 -98.5151 -17.673 -50.5309 -46.9336 PRESSAVG: 416000 12.8949 -17.5185 24.037 -17.5185 6.99906 1.02397 24.037 1.02402 -2.46598 GPRESSAVG: 416000 12.7889 -17.0563 23.9506 -17.4183 7.24056 1.06083 24.0018 1.53879 -2.44646 TIMING: 416000 CPU: 1075.97, 0.00262316/step Wall: 1075.97, 0.00262316/step, 6.98342 hours remaining, 212.062500 MB of memory in use. ENERGY: 416000 608.4787 1810.8580 1751.7562 106.2286 -212428.4509 18261.0534 0.0000 0.0000 34481.9878 -155408.0883 299.0457 -189890.0760 -155314.4171 299.5183 -8.2321 27.4920 561085.9030 5.8093 5.8610 LDB: ============= START OF LOAD BALANCING ============== 1080 LDB: ============== END OF LOAD BALANCING =============== 1080 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1080 LDB: ============= START OF LOAD BALANCING ============== 1080.26 LDB: Largest compute 5787 load 0.019748 is 16.6% of average load 0.118998 LDB: Average compute 0.001338 is 1.1% of average load 0.118998 LDB: TIME 1080.26 LOAD: AVG 0.118998 MAX 0.167645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 1080.26 LOAD: AVG 0.118998 MAX 0.167645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: TIME 1080.26 LOAD: AVG 0.118998 MAX 0.167645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1080.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1080.27 PRESSURE: 417000 152.31 -126.269 61.0363 -126.269 -46.9911 1.67724 61.0375 1.67677 34.826 GPRESSURE: 417000 216.187 -192.16 160.46 -94.3489 -8.88524 -16.6844 48.0651 38.9276 40.8231 PRESSAVG: 417000 13.7422 -33.4461 -9.70753 -33.4461 -36.8233 11.4366 -9.70754 11.4366 9.78811 GPRESSAVG: 417000 13.877 -33.7821 -9.99897 -33.1765 -37.0629 11.3976 -9.33404 11.1451 9.98355 TIMING: 417000 CPU: 1078.54, 0.0025761/step Wall: 1078.54, 0.0025761/step, 6.85743 hours remaining, 213.488281 MB of memory in use. ENERGY: 417000 607.8182 1777.5967 1746.1665 109.5138 -212396.4561 18323.4177 0.0000 0.0000 34417.0905 -155414.8528 298.4829 -189831.9433 -155325.2545 298.9381 46.7150 82.7084 560162.9919 -4.4310 -4.4008 PRESSURE: 418000 -172.263 0.534827 35.6177 0.536144 -375.474 103.029 35.6176 103.03 -233.013 GPRESSURE: 418000 -204.889 65.2461 22.5053 -61.7224 -309.655 5.25562 52.097 183.805 -176.668 PRESSAVG: 418000 13.3882 -19.587 -21.5206 -19.587 -10.0544 17.5859 -21.5207 17.5859 10.7624 GPRESSAVG: 418000 13.3175 -19.4353 -21.2866 -19.9849 -9.98495 17.4594 -21.2539 17.7763 10.7304 TIMING: 418000 CPU: 1081.11, 0.00256346/step Wall: 1081.11, 0.00256346/step, 6.82307 hours remaining, 213.667969 MB of memory in use. ENERGY: 418000 569.5487 1736.9851 1731.6780 95.2622 -212026.7672 17890.5647 0.0000 0.0000 34513.2990 -155489.4294 299.3172 -190002.7284 -155385.9646 298.8767 -260.2500 -230.4039 562481.6416 4.6987 4.6876 PRESSURE: 419000 119.844 10.7747 142.218 10.7748 -389.262 92.5985 142.218 92.599 -199.659 GPRESSURE: 419000 87.7211 -56.7718 110.268 0.15566 -313.085 8.75646 228.725 107.356 -154.844 PRESSAVG: 419000 1.70566 -1.96011 10.7167 -1.96012 11.6772 2.79429 10.7167 2.79428 2.60649 GPRESSAVG: 419000 1.8054 -2.1351 10.9216 -1.94695 11.748 2.93253 10.2935 2.30526 2.48649 TIMING: 419000 CPU: 1083.67, 0.00256202/step Wall: 1083.67, 0.00256202/step, 6.81853 hours remaining, 213.667969 MB of memory in use. ENERGY: 419000 603.5844 1808.9392 1732.2074 103.7277 -211752.1274 17911.0506 0.0000 0.0000 34108.3350 -155484.2830 295.8052 -189592.6180 -155396.3216 298.7820 -156.3593 -126.7360 560932.7956 5.3298 5.3466 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 420000 WRITING COORDINATES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART COORDINATES PRESSURE: 420000 -289.054 131.175 -33.0722 131.174 36.9446 -15.1274 -33.0703 -15.1283 84.9222 GPRESSURE: 420000 -178.278 139.312 -145.406 140.032 20.8565 -66.3919 78.8514 67.5236 65.6904 PRESSAVG: 420000 -43.9387 -4.45938 2.77995 -4.4594 -38.6637 9.04848 2.77992 9.0485 66.2885 GPRESSAVG: 420000 -43.8747 -4.06066 2.52639 -4.74386 -38.4604 9.01125 2.79243 9.11431 66.273 TIMING: 420000 CPU: 1086.6, 0.00293574/step Wall: 1086.6, 0.00293574/step, 7.81233 hours remaining, 213.667969 MB of memory 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 580.4675 1826.2165 1731.5644 92.0520 -211794.9693 18101.0039 0.0000 0.0000 34346.2205 -155117.4446 297.8682 -189463.6651 -155032.6181 299.1548 -55.7291 -30.5771 562634.4274 -5.4380 -5.3541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 WRITING VELOCITIES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1090.67 LDB: ============== END OF LOAD BALANCING =============== 1090.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1090.67 LDB: ============= START OF LOAD BALANCING ============== 1090.93 LDB: Largest compute 5787 load 0.021024 is 17.7% of average load 0.118887 LDB: Average compute 0.001340 is 1.1% of average load 0.118887 LDB: TIME 1090.93 LOAD: AVG 0.118887 MAX 0.168993 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.355 MB LDB: TIME 1090.94 LOAD: AVG 0.118887 MAX 0.168993 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.355 MB LDB: TIME 1090.94 LOAD: AVG 0.118887 MAX 0.168993 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1090.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1090.94 PRESSURE: 421000 6.24831 18.8439 -11.839 18.844 163.38 -14.0683 -11.8381 -14.069 19.4647 GPRESSURE: 421000 110.077 -22.5554 -24.9496 25.7045 195.021 -80.4138 30.3889 73.9607 -12.8594 PRESSAVG: 421000 -5.21658 -6.52737 -15.2204 -6.52734 33.0771 -6.37691 -15.2204 -6.37688 -24.4127 GPRESSAVG: 421000 -5.19484 -6.46233 -15.0325 -6.3577 33.0036 -6.65394 -15.0824 -6.194 -24.3682 TIMING: 421000 CPU: 1089.22, 0.00261284/step Wall: 1089.22, 0.00261284/step, 6.95232 hours remaining, 211.738281 MB of memory in use. ENERGY: 421000 586.7135 1723.5713 1721.0583 86.5107 -212136.6506 18271.9145 0.0000 0.0000 34616.0529 -155130.8294 300.2084 -189746.8823 -155032.2750 299.7820 63.0310 97.4128 561808.0505 1.1493 1.1469 PRESSURE: 422000 108.251 208.43 19.5479 208.429 77.9649 -21.1843 19.5479 -21.185 -15.4722 GPRESSURE: 422000 141.978 264.529 10.0733 170.469 102.918 77.7929 26.8143 -159.375 28.5938 PRESSAVG: 422000 21.0372 14.0838 -13.4696 14.0838 -1.74748 -10.0067 -13.4696 -10.0066 -36.2279 GPRESSAVG: 422000 21.0329 13.76 -13.365 14.3186 -1.71418 -10.2117 -13.2678 -10.6899 -36.295 TIMING: 422000 CPU: 1091.78, 0.00256264/step Wall: 1091.78, 0.00256264/step, 6.81804 hours remaining, 211.738281 MB of memory in use. ENERGY: 422000 584.2730 1816.4388 1723.9930 105.5469 -212217.1033 18283.5886 0.0000 0.0000 34777.1759 -154926.0870 301.6057 -189703.2629 -154836.1506 299.5582 56.9146 91.1634 562323.9981 -5.6460 -5.6587 PRESSURE: 423000 -153.392 -15.4179 45.8166 -15.4174 -85.0416 -81.964 45.8167 -81.9642 -259.68 GPRESSURE: 423000 -92.8772 -22.5167 110.248 -44.8513 -55.4673 -40.0416 5.46684 -125.083 -233.751 PRESSAVG: 423000 14.2991 22.0503 20.0814 22.0503 26.1087 5.9958 20.0814 5.99579 -45.9263 GPRESSAVG: 423000 14.2227 22.2195 19.8709 21.9761 26.1352 5.92154 19.7856 6.19339 -45.6073 TIMING: 423000 CPU: 1094.34, 0.00255816/step Wall: 1094.34, 0.00255816/step, 6.80543 hours remaining, 211.738281 MB of memory in use. ENERGY: 423000 626.1380 1849.9463 1744.2243 99.9227 -212248.2775 18125.4815 0.0000 0.0000 34523.1438 -155279.4210 299.4026 -189802.5648 -155180.6516 300.2502 -166.0381 -127.3651 562675.0022 -1.8395 -1.7498 PRESSURE: 424000 -315.246 122.353 -47.428 122.353 -101.398 -107.971 -47.4282 -107.971 -134.566 GPRESSURE: 424000 -263.54 40.4596 29.6154 160.417 -114.159 -56.6738 -50.9899 -78.4937 -54.968 PRESSAVG: 424000 3.29544 -15.2192 26.521 -15.2192 -4.76847 7.0453 26.521 7.04528 -11.5466 GPRESSAVG: 424000 3.65866 -15.2769 26.263 -15.2681 -5.1745 7.04585 26.3558 7.20095 -11.4125 TIMING: 424000 CPU: 1096.9, 0.00256298/step Wall: 1096.9, 0.00256298/step, 6.81754 hours remaining, 211.738281 MB of memory in use. ENERGY: 424000 617.9720 1853.6196 1722.5125 100.4835 -211850.2227 17780.6267 0.0000 0.0000 34466.2131 -155308.7953 298.9089 -189775.0084 -155219.9862 299.3596 -183.7365 -144.2226 560926.8594 -4.3399 -4.3095 LDB: ============= START OF LOAD BALANCING ============== 1100.93 LDB: ============== END OF LOAD BALANCING =============== 1100.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1100.94 LDB: ============= START OF LOAD BALANCING ============== 1101.19 LDB: Largest compute 5787 load 0.019878 is 16.7% of average load 0.118897 LDB: Average compute 0.001341 is 1.1% of average load 0.118897 LDB: TIME 1101.2 LOAD: AVG 0.118897 MAX 0.168867 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.211 MB LDB: TIME 1101.2 LOAD: AVG 0.118897 MAX 0.168867 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: TIME 1101.2 LOAD: AVG 0.118897 MAX 0.168867 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1101.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1101.2 PRESSURE: 425000 -234.704 -13.6253 -80.0354 -13.6261 34.1344 -25.7157 -80.0354 -25.7167 -78.713 GPRESSURE: 425000 -140.072 71.9432 -44.3026 -140.579 64.2266 -2.06173 -123.862 -77.3232 -107.477 PRESSAVG: 425000 7.68787 -2.21562 10.1955 -2.21561 9.68213 33.6904 10.1954 33.6904 -9.65958 GPRESSAVG: 425000 7.45017 -2.07093 9.88094 -2.35159 10.063 34.0077 10.3544 33.5317 -9.60736 TIMING: 425000 CPU: 1099.48, 0.00257569/step Wall: 1099.48, 0.00257569/step, 6.85063 hours remaining, 210.441406 MB of memory in use. ENERGY: 425000 605.4243 1811.5752 1729.9990 103.4732 -212432.4954 18233.0516 0.0000 0.0000 34511.7911 -155437.1810 299.3041 -189948.9721 -155344.6392 299.7716 -93.0943 -61.1077 561989.3853 2.5701 2.6353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 425000 WRITING COORDINATES TO DCD FILE MD.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: 426000 170.773 -143.551 -183.729 -143.552 -81.5282 161.776 -183.729 161.776 -14.8792 GPRESSURE: 426000 160.59 -236.857 -82.3812 -96.1348 -11.0528 155.264 -261.033 75.7438 26.7678 PRESSAVG: 426000 -2.46213 28.05 -15.0671 28.05 28.8998 -11.2538 -15.0671 -11.2539 -9.75594 GPRESSAVG: 426000 -2.27987 27.8754 -15.0317 28.5698 28.859 -11.366 -15.5428 -11.3083 -9.84033 TIMING: 426000 CPU: 1102.07, 0.00259356/step Wall: 1102.07, 0.00259356/step, 6.89742 hours remaining, 210.566406 MB of memory in use. ENERGY: 426000 604.9011 1800.3163 1734.3618 123.1776 -212727.4887 18633.9432 0.0000 0.0000 34583.6681 -155247.1207 299.9275 -189830.7888 -155149.7313 299.2364 24.7886 58.7684 564435.3196 5.5606 5.5796 PRESSURE: 427000 62.2517 -4.3372 33.9801 -4.33855 -79.9631 -38.8247 33.9797 -38.8246 -118.621 GPRESSURE: 427000 95.0752 -98.7489 20.3918 60.563 -23.6305 -15.7705 85.6731 -14.7676 -93.5588 PRESSAVG: 427000 28.3767 14.4022 -26.8194 14.4022 -19.9066 -20.7373 -26.8194 -20.7373 -10.4676 GPRESSAVG: 427000 28.2141 14.3619 -26.8879 14.4835 -19.8937 -21.2439 -26.6021 -20.3453 -10.4254 TIMING: 427000 CPU: 1104.63, 0.00255785/step Wall: 1104.63, 0.00255785/step, 6.80175 hours remaining, 210.769531 MB of memory in use. ENERGY: 427000 584.8986 1806.1343 1745.0376 93.2491 -212438.4288 18185.8837 0.0000 0.0000 34381.4652 -155641.7604 298.1739 -190023.2255 -155549.9733 299.0795 -45.4442 -7.3714 561613.7669 -0.6659 -0.7017 PRESSURE: 428000 -164.531 74.694 -176.101 74.695 -103.265 19.1533 -176.1 19.1553 -107.522 GPRESSURE: 428000 -182.205 44.9594 -130.37 120.017 -49.5102 0.324138 -219.401 125.259 -63.9762 PRESSAVG: 428000 -5.27883 26.8514 5.62287 26.8514 7.49991 28.3311 5.62282 28.3311 5.70426 GPRESSAVG: 428000 -5.254 26.7156 5.20532 27.1189 7.80285 28.6497 5.78016 28.0715 5.34504 TIMING: 428000 CPU: 1107.19, 0.00256333/step Wall: 1107.19, 0.00256333/step, 6.81561 hours remaining, 210.769531 MB of memory in use. ENERGY: 428000 620.5420 1813.7441 1748.6268 95.1071 -212260.1926 18121.1539 0.0000 0.0000 34394.3316 -155466.6873 298.2855 -189861.0188 -155375.4470 298.4252 -125.1061 -98.5637 562593.7838 2.6418 2.6313 LDB: ============= START OF LOAD BALANCING ============== 1111.22 LDB: ============== END OF LOAD BALANCING =============== 1111.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1111.23 LDB: ============= START OF LOAD BALANCING ============== 1111.48 LDB: Largest compute 5787 load 0.020270 is 17.0% of average load 0.118892 LDB: Average compute 0.001342 is 1.1% of average load 0.118892 LDB: TIME 1111.49 LOAD: AVG 0.118892 MAX 0.165807 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.441 MB LDB: TIME 1111.49 LOAD: AVG 0.118892 MAX 0.165807 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.441 MB LDB: TIME 1111.49 LOAD: AVG 0.118892 MAX 0.165807 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.441 MB LDB: ============== END OF LOAD BALANCING =============== 1111.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1111.49 PRESSURE: 429000 -257.555 -53.8696 -12.8829 -53.8689 -310.528 -39.5463 -12.8837 -39.5467 -249.414 GPRESSURE: 429000 -212.128 -20.013 -64.1741 -45.3687 -257.586 -7.44017 97.9162 8.93888 -251.371 PRESSAVG: 429000 -9.07381 -19.439 -17.5008 -19.439 -9.58188 2.24969 -17.5008 2.24966 -2.9407 GPRESSAVG: 429000 -9.28408 -19.4724 -17.9308 -19.4735 -9.46654 2.21373 -17.2382 2.54869 -2.63388 TIMING: 429000 CPU: 1109.76, 0.00257378/step Wall: 1109.76, 0.00257378/step, 6.84269 hours remaining, 212.890625 MB of memory in use. ENERGY: 429000 642.0105 1824.7265 1727.0517 111.4477 -211879.8901 17963.4661 0.0000 0.0000 34420.1244 -155191.0631 298.5092 -189611.1876 -155096.0992 299.3312 -272.4990 -240.3615 561832.0944 -7.1988 -7.1282 PRESSURE: 430000 -126.511 109.237 -3.2611 109.237 -57.3007 45.3425 -3.26075 45.3391 -99.5546 GPRESSURE: 430000 -103.458 129.122 33.6184 57.8839 -42.4078 105.021 -7.32813 38.2809 -49.1888 PRESSAVG: 430000 14.6524 -1.3185 21.3847 -1.31849 35.6355 -0.773433 21.3847 -0.773461 -16.9344 GPRESSAVG: 430000 14.5624 -1.21951 21.716 -1.55017 35.7141 -0.866799 20.959 -1.16121 -17.0296 TIMING: 430000 CPU: 1112.32, 0.00255612/step Wall: 1112.32, 0.00255612/step, 6.79502 hours remaining, 212.890625 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: 430000 630.7113 1783.1405 1754.7515 112.0126 -212034.6672 18206.1971 0.0000 0.0000 34641.3157 -154906.5385 300.4275 -189547.8541 -154811.6950 300.5459 -94.4554 -65.0183 563169.4642 11.1178 11.0823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 WRITING COORDINATES TO DCD FILE MD.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 -3.72333 182.315 -146.734 182.314 -181.891 151.021 -146.734 151.019 48.8354 GPRESSURE: 431000 4.53706 142.795 -64.7351 262.864 -144.68 64.801 -188.656 193.504 100.044 PRESSAVG: 431000 -0.208995 2.92289 5.69403 2.92291 31.6604 9.46771 5.694 9.46773 -34.043 GPRESSAVG: 431000 -0.171269 3.01408 5.15039 2.63558 31.3125 9.18644 6.1102 9.9606 -34.0536 TIMING: 431000 CPU: 1115.91, 0.0035925/step Wall: 1115.91, 0.0035925/step, 9.54907 hours remaining, 212.890625 MB of memory in use. ENERGY: 431000 625.2478 1773.3308 1745.1300 109.7129 -212110.8398 18047.2846 0.0000 0.0000 34568.9168 -155241.2170 299.7996 -189810.1337 -155153.3123 300.0554 -45.5931 -13.3664 561930.8268 -0.8639 -0.9708 PRESSURE: 432000 -7.24088 -39.8123 74.0808 -39.8122 -144.788 -106.689 74.0809 -106.69 -243.827 GPRESSURE: 432000 20.1967 12.4034 129.854 20.5056 -118.087 -216.577 90.9973 -108.537 -199.569 PRESSAVG: 432000 -29.9679 -19.0878 1.37423 -19.0878 3.66378 0.612076 1.37424 0.612041 11.8 GPRESSAVG: 432000 -29.7702 -19.0307 1.86724 -18.9922 3.66888 0.473415 1.56727 0.582096 11.6899 TIMING: 432000 CPU: 1118.47, 0.00255639/step Wall: 1118.47, 0.00255639/step, 6.79431 hours remaining, 212.890625 MB of memory in use. ENERGY: 432000 607.2461 1781.5013 1752.2917 107.3200 -212174.0198 18044.8002 0.0000 0.0000 34322.4283 -155558.4320 297.6619 -189880.8604 -155458.9514 298.7302 -131.9521 -99.1532 560883.4601 -4.8347 -4.8038 LDB: ============= START OF LOAD BALANCING ============== 1122.5 LDB: ============== END OF LOAD BALANCING =============== 1122.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1122.5 LDB: ============= START OF LOAD BALANCING ============== 1122.76 LDB: Largest compute 5787 load 0.019453 is 16.4% of average load 0.118864 LDB: Average compute 0.001342 is 1.1% of average load 0.118864 LDB: TIME 1122.76 LOAD: AVG 0.118864 MAX 0.16907 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.551 MB LDB: TIME 1122.76 LOAD: AVG 0.118864 MAX 0.16907 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 1122.76 LOAD: AVG 0.118864 MAX 0.16907 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1122.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1122.77 PRESSURE: 433000 -159.523 66.0216 -102.63 66.0225 70.7519 95.8532 -102.629 95.8531 63.4822 GPRESSURE: 433000 -46.7918 52.0887 -41.5329 26.143 100.032 88.0911 -106.179 -15.345 40.5007 PRESSAVG: 433000 37.8322 24.1217 -2.95415 24.1217 25.7193 -24.6584 -2.95414 -24.6584 -47.1342 GPRESSAVG: 433000 37.5227 24.2371 -2.75469 24.1437 25.7986 -24.9115 -3.09693 -24.7547 -47.1502 TIMING: 433000 CPU: 1121.04, 0.00256899/step Wall: 1121.04, 0.00256899/step, 6.82709 hours remaining, 211.347656 MB of memory in use. ENERGY: 433000 633.9040 1745.1488 1746.4248 100.0657 -212387.6935 18289.3306 0.0000 0.0000 34445.1211 -155427.6986 298.7260 -189872.8197 -155334.6757 299.0841 -8.4297 31.2468 560625.6131 5.4725 5.3904 PRESSURE: 434000 -70.2576 130.45 60.5095 130.45 39.4049 -33.8768 60.5102 -33.8738 322.323 GPRESSURE: 434000 -26.8136 99.729 107.302 112.941 88.2794 11.2239 -32.7191 -43.8911 331.863 PRESSAVG: 434000 5.74977 11.2207 8.90986 11.2206 17.2491 24.2731 8.90987 24.2731 -6.26375 GPRESSAVG: 434000 5.98134 11.409 8.88295 11.2413 17.5561 24.7478 8.9296 24.0151 -6.49966 TIMING: 434000 CPU: 1123.6, 0.00255754/step Wall: 1123.6, 0.00255754/step, 6.79594 hours remaining, 211.417969 MB of memory in use. ENERGY: 434000 614.8318 1809.3995 1749.0344 110.2586 -212160.5147 18201.8256 0.0000 0.0000 34289.0812 -155386.0835 297.3727 -189675.1647 -155296.9119 298.5462 97.1567 131.1097 560137.3399 5.5784 5.6792 PRESSURE: 435000 -169.54 -80.0815 73.1221 -80.0809 259.058 84.984 73.1214 84.985 -191.42 GPRESSURE: 435000 -123.517 -87.0483 118.186 -84.4033 250.727 84.0324 64.0515 66.0295 -120.221 PRESSAVG: 435000 1.85204 21.8836 9.28997 21.8836 -9.76432 17.9272 9.28996 17.9272 19.2184 GPRESSAVG: 435000 1.8679 21.7673 8.78507 21.7299 -9.97133 17.9836 9.79412 17.6323 19.3818 TIMING: 435000 CPU: 1126.16, 0.00256337/step Wall: 1126.16, 0.00256337/step, 6.81073 hours remaining, 211.417969 MB of memory in use. ENERGY: 435000 601.5929 1787.9247 1730.1662 108.9538 -211835.5119 18107.9415 0.0000 0.0000 34632.0137 -154866.9191 300.3468 -189498.9327 -154774.7089 300.0790 -33.9676 2.3297 562240.8759 3.7687 3.7595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 435000 WRITING COORDINATES TO DCD FILE MD.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 -137.628 -24.7152 93.0787 -24.7153 -99.9947 -42.4267 93.0789 -42.426 -433.101 GPRESSURE: 436000 -117.812 -56.0116 75.9903 -21.9758 -109.68 -102.407 30.2784 -13.3806 -355.933 PRESSAVG: 436000 27.1022 2.33736 -28.841 2.33737 9.89292 -8.32842 -28.8409 -8.32841 -41.7508 GPRESSAVG: 436000 27.1856 2.08722 -28.7192 3.03174 9.87783 -7.98065 -28.8566 -8.38638 -41.7021 TIMING: 436000 CPU: 1128.86, 0.00269628/step Wall: 1128.86, 0.00269628/step, 7.16311 hours remaining, 211.417969 MB of memory in use. ENERGY: 436000 601.5688 1816.9795 1740.7414 100.8623 -211952.6102 18009.3871 0.0000 0.0000 34541.3045 -155141.7666 299.5601 -189683.0711 -155045.1647 300.4443 -223.5746 -194.4750 562821.0460 -1.5852 -1.5462 LDB: ============= START OF LOAD BALANCING ============== 1132.89 LDB: ============== END OF LOAD BALANCING =============== 1132.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1132.89 LDB: ============= START OF LOAD BALANCING ============== 1133.15 LDB: Largest compute 5787 load 0.018842 is 15.9% of average load 0.118865 LDB: Average compute 0.001347 is 1.1% of average load 0.118865 LDB: TIME 1133.15 LOAD: AVG 0.118865 MAX 0.164974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.379 MB LDB: TIME 1133.15 LOAD: AVG 0.118865 MAX 0.164974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: TIME 1133.15 LOAD: AVG 0.118865 MAX 0.164974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1133.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1133.16 PRESSURE: 437000 70.4997 35.7393 94.7595 35.7397 -48.6457 -4.94906 94.7595 -4.94799 113.916 GPRESSURE: 437000 93.6732 116.118 44.7797 -72.3205 49.1706 50.6001 86.7693 -62.9018 102.013 PRESSAVG: 437000 7.52485 -5.88281 -31.2171 -5.88281 -23.6166 1.77039 -31.2171 1.77043 13.8766 GPRESSAVG: 437000 7.42258 -5.27051 -31.2841 -6.50776 -23.5479 1.16043 -31.757 1.86266 13.7523 TIMING: 437000 CPU: 1131.42, 0.00256911/step Wall: 1131.42, 0.00256911/step, 6.82455 hours remaining, 212.050781 MB of memory in use. ENERGY: 437000 584.3990 1826.5761 1767.4480 112.6541 -212702.0311 18455.1006 0.0000 0.0000 34259.1130 -155696.7403 297.1128 -189955.8534 -155608.5828 298.8029 45.2567 81.6188 561513.0468 -0.7384 -0.7910 PRESSURE: 438000 269.871 -86.6757 -142.352 -86.676 -76.8827 116.905 -142.353 116.904 97.7513 GPRESSURE: 438000 268.602 -88.0549 -152.613 -128.874 -54.9545 128.533 -138.438 116.936 174.835 PRESSAVG: 438000 -27.3893 7.19594 -19.1135 7.19594 14.2179 -1.08337 -19.1135 -1.08335 18.1417 GPRESSAVG: 438000 -27.5153 6.5951 -19.0852 7.50055 14.0783 -0.487499 -18.9525 -1.08819 18.2818 TIMING: 438000 CPU: 1133.98, 0.00255698/step Wall: 1133.98, 0.00255698/step, 6.79162 hours remaining, 212.050781 MB of memory in use. ENERGY: 438000 585.4845 1694.0657 1757.2800 108.5799 -212872.1406 18424.0150 0.0000 0.0000 34458.7723 -155843.9431 298.8443 -190302.7154 -155751.2307 297.7063 96.9133 129.4943 560714.7708 1.6567 1.6149 PRESSURE: 439000 142.69 -46.6376 -97.1796 -46.6377 -146.509 6.85088 -97.1786 6.85225 290.647 GPRESSURE: 439000 178.152 -46.7725 -100.485 -42.1165 -80.1653 -60.7864 -59.2674 50.8695 287.604 PRESSAVG: 439000 38.7271 8.25721 -8.07844 8.25719 -30.4947 31.0833 -8.07844 31.0833 -17.3227 GPRESSAVG: 439000 38.7239 8.58441 -7.60361 7.89156 -30.3176 30.7898 -8.15185 31.1895 -17.2955 TIMING: 439000 CPU: 1136.54, 0.00255642/step Wall: 1136.54, 0.00255642/step, 6.78943 hours remaining, 212.050781 MB of memory in use. ENERGY: 439000 615.3800 1708.4925 1719.8715 105.0682 -212580.4393 18307.2146 0.0000 0.0000 34488.0633 -155636.3492 299.0984 -190124.4125 -155542.2545 297.7579 95.6094 128.5302 560296.3629 -3.0301 -2.9631 PRESSURE: 440000 -256.539 29.1219 -95.1552 29.1211 -235.845 148.801 -95.1545 148.801 75.3513 GPRESSURE: 440000 -172.801 24.6847 -47.6457 17.3112 -189.777 135.315 -143.707 95.7261 49.9763 PRESSAVG: 440000 -2.52068 -17.9252 -13.5774 -17.9251 14.8564 3.70398 -13.5774 3.70394 -14.5352 GPRESSAVG: 440000 -2.53075 -18.0834 -14.0284 -17.5673 14.7271 3.56762 -13.3805 3.6109 -14.6676 TIMING: 440000 CPU: 1139.1, 0.00256086/step Wall: 1139.1, 0.00256086/step, 6.80051 hours remaining, 212.050781 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: 440000 608.3612 1758.4319 1756.2648 102.7058 -211994.7504 18114.7994 0.0000 0.0000 34306.1076 -155348.0798 297.5204 -189654.1874 -155258.9220 298.5579 -139.0110 -104.2006 563041.1785 -0.7332 -0.8238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 WRITING COORDINATES TO DCD FILE MD.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 ============== 1143.15 LDB: ============== END OF LOAD BALANCING =============== 1143.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1143.15 LDB: ============= START OF LOAD BALANCING ============== 1143.41 LDB: Largest compute 5787 load 0.018941 is 15.9% of average load 0.119064 LDB: Average compute 0.001344 is 1.1% of average load 0.119064 LDB: TIME 1143.42 LOAD: AVG 0.119064 MAX 0.167265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.988 MB LDB: TIME 1143.42 LOAD: AVG 0.119064 MAX 0.167265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.188 MB LDB: TIME 1143.42 LOAD: AVG 0.119064 MAX 0.167265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1143.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1143.42 PRESSURE: 441000 -333.638 89.364 43.951 89.3646 -162.231 55.7671 43.9505 55.7662 -323.189 GPRESSURE: 441000 -316.776 -19.0456 69.9683 136.86 -137.45 75.4727 -68.372 7.06524 -270.927 PRESSAVG: 441000 6.17942 -3.27637 16.3766 -3.27639 4.69048 -14.041 16.3766 -14.041 11.4219 GPRESSAVG: 441000 6.2905 -3.09875 16.3226 -3.23724 4.71132 -13.5743 16.5114 -14.1665 11.6397 TIMING: 441000 CPU: 1141.69, 0.00259497/step Wall: 1141.69, 0.00259497/step, 6.89038 hours remaining, 210.578125 MB of memory in use. ENERGY: 441000 599.1344 1853.6310 1716.4645 99.1490 -212059.4652 17845.8762 0.0000 0.0000 34234.1534 -155711.0567 296.8963 -189945.2100 -155610.0015 298.5111 -273.0192 -241.7179 561927.2318 7.4306 7.5472 PRESSURE: 442000 268.781 17.5218 -127.434 17.5227 102.412 -171.072 -127.433 -171.073 309.97 GPRESSURE: 442000 283.522 6.96542 -129.858 -48.0179 215.98 -122.745 -74.3315 -174.554 288.616 PRESSAVG: 442000 25.9541 -22.1856 -12.0336 -22.1856 -0.755036 -10.2189 -12.0336 -10.2189 -4.74383 GPRESSAVG: 442000 26.0123 -22.0143 -11.4703 -22.0372 -0.791164 -10.3657 -12.3943 -10.507 -4.97289 TIMING: 442000 CPU: 1144.26, 0.00256357/step Wall: 1144.26, 0.00256357/step, 6.80627 hours remaining, 210.781250 MB of memory in use. ENERGY: 442000 578.6872 1781.3045 1755.6852 103.3814 -212679.6097 18476.7775 0.0000 0.0000 34439.8424 -155543.9315 298.6802 -189983.7739 -155448.4959 298.7084 227.0540 262.7059 561036.9505 6.8184 6.7494 PRESSURE: 443000 -21.8023 -21.7219 -35.8878 -21.7221 120.43 -63.5292 -35.8877 -63.5302 -104.97 GPRESSURE: 443000 37.4566 -23.0944 -119.386 -36.6487 136.179 -49.7896 53.3545 -127.216 -76.0658 PRESSAVG: 443000 9.94715 10.8957 -26.0569 10.8957 3.79294 -8.57677 -26.0568 -8.57674 -25.3277 GPRESSAVG: 443000 10.0611 10.8747 -26.7154 10.3133 3.50277 -8.78935 -25.7735 -8.33287 -25.2313 TIMING: 443000 CPU: 1146.82, 0.00256424/step Wall: 1146.82, 0.00256424/step, 6.80734 hours remaining, 210.980469 MB of memory in use. ENERGY: 443000 621.1577 1787.7476 1751.1475 100.4754 -212544.4861 18277.0730 0.0000 0.0000 34311.8234 -155695.0616 297.5699 -190006.8850 -155604.9515 298.1719 -2.1143 32.5231 561577.8166 -3.8625 -3.8891 PRESSURE: 444000 140.846 -171.846 172.388 -171.846 170.006 -18.1379 172.389 -18.1379 -130.721 GPRESSURE: 444000 98.6222 -160.387 152.381 -136.175 284.236 -3.06511 203.298 21.9708 -106.717 PRESSAVG: 444000 44.6154 0.357317 -3.65979 0.35735 0.355461 1.15047 -3.65975 1.15041 -45.9535 GPRESSAVG: 444000 44.3596 0.814819 -3.20366 0.436753 0.468535 1.18693 -4.14656 1.16025 -45.9294 TIMING: 444000 CPU: 1149.38, 0.00256106/step Wall: 1149.38, 0.00256106/step, 6.79819 hours remaining, 210.980469 MB of memory in use. ENERGY: 444000 578.5538 1853.8574 1764.4931 95.8498 -212823.4472 18552.4696 0.0000 0.0000 34185.5131 -155792.7103 296.4745 -189978.2234 -155710.3117 298.3688 60.0436 92.0470 560722.2561 -0.3275 -0.3671 LDB: ============= START OF LOAD BALANCING ============== 1153.42 LDB: ============== END OF LOAD BALANCING =============== 1153.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1153.42 LDB: ============= START OF LOAD BALANCING ============== 1153.68 LDB: Largest compute 5787 load 0.021184 is 17.8% of average load 0.118883 LDB: Average compute 0.001335 is 1.1% of average load 0.118883 LDB: TIME 1153.68 LOAD: AVG 0.118883 MAX 0.171074 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.086 MB LDB: TIME 1153.68 LOAD: AVG 0.118883 MAX 0.171074 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.105 MB LDB: TIME 1153.68 LOAD: AVG 0.118883 MAX 0.171074 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1153.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1153.69 PRESSURE: 445000 168.306 -1.06172 -74.5669 -1.06165 -93.8266 129.45 -74.5668 129.449 -21.7952 GPRESSURE: 445000 220.031 32.2263 -78.1722 79.6545 -61.5934 96.5093 -145.709 99.3427 7.41762 PRESSAVG: 445000 -2.56187 21.3532 5.60348 21.3532 -1.76382 11.1222 5.60351 11.1221 -0.182001 GPRESSAVG: 445000 -2.62105 20.5401 5.48217 22.0355 -1.68855 11.2525 5.89387 10.5546 -0.108764 TIMING: 445000 CPU: 1151.96, 0.00257685/step Wall: 1151.96, 0.00257685/step, 6.83938 hours remaining, 212.222656 MB of memory in use. ENERGY: 445000 599.5470 1779.6181 1728.5977 98.2713 -212675.1746 18367.4720 0.0000 0.0000 34439.0662 -155662.6024 298.6734 -190101.6686 -155572.7977 298.1596 17.5614 55.2849 560020.5784 -1.5026 -1.4728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 445000 WRITING VELOCITIES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 445000 WRITING COORDINATES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART COORDINATES PRESSURE: 446000 -397.628 185.011 170.518 185.012 130.354 -99.8905 170.519 -99.892 -1.6394 GPRESSURE: 446000 -336.809 100.498 215.251 199.357 158.524 -137.098 34.7742 -77.2049 4.17447 PRESSAVG: 446000 4.14254 -4.15147 -19.702 -4.15145 9.43378 -41.8946 -19.702 -41.8946 -15.8623 GPRESSAVG: 446000 4.38148 -3.87226 -19.3535 -4.64811 9.2939 -41.6467 -20.1231 -41.7022 -15.7308 TIMING: 446000 CPU: 1154.7, 0.00273611/step Wall: 1154.7, 0.00273611/step, 7.26134 hours remaining, 212.625000 MB of memory in use. ENERGY: 446000 613.8323 1815.1445 1723.2596 90.6147 -212310.9253 18221.6201 0.0000 0.0000 34391.1366 -155455.3176 298.2578 -189846.4542 -155365.4149 298.5592 -89.6378 -58.0368 562627.7763 -0.7620 -0.6851 PRESSURE: 447000 210.402 -145.322 0.931904 -145.323 -15.3169 -72.35 0.932291 -72.3501 26.1582 GPRESSURE: 447000 287.418 -102.957 -0.68508 -67.2696 -4.4776 -113.534 15.4728 -34.57 48.3754 PRESSAVG: 447000 -13.8007 2.96316 7.60463 2.96318 -35.2585 9.92482 7.60463 9.9248 66.038 GPRESSAVG: 447000 -14.1276 3.09231 7.47321 3.35376 -35.1203 10.1397 7.85803 9.77523 66.2398 TIMING: 447000 CPU: 1157.26, 0.00256377/step Wall: 1157.26, 0.00256377/step, 6.80325 hours remaining, 212.625000 MB of memory in use. ENERGY: 447000 574.1445 1814.8737 1744.4139 102.8279 -212769.7133 18445.6839 0.0000 0.0000 34497.9394 -155589.8299 299.1840 -190087.7693 -155504.5220 298.7806 73.7479 110.4385 562047.1260 5.6596 5.6640 PRESSURE: 448000 13.1479 -155.81 -50.6304 -155.809 76.4762 6.55039 -50.6292 6.55063 -249.468 GPRESSURE: 448000 41.7024 -200.223 33.6184 -67.3069 56.9714 -16.1567 -65.1316 -24.8086 -157.888 PRESSAVG: 448000 -11.0329 -33.696 -13.013 -33.696 16.4708 -0.735463 -13.0131 -0.735447 -4.01158 GPRESSAVG: 448000 -10.8227 -33.6816 -12.8374 -33.7804 16.5581 -1.46326 -13.2536 -0.232838 -4.06856 TIMING: 448000 CPU: 1159.83, 0.00256657/step Wall: 1159.83, 0.00256657/step, 6.80997 hours remaining, 212.625000 MB of memory in use. ENERGY: 448000 637.6261 1757.6267 1739.1598 97.8988 -212691.4399 18525.3312 0.0000 0.0000 34241.8836 -155691.9136 296.9634 -189933.7972 -155598.9266 298.1910 -53.2812 -19.7381 560991.8586 0.4754 0.5556 LDB: ============= START OF LOAD BALANCING ============== 1163.86 LDB: ============== END OF LOAD BALANCING =============== 1163.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1163.86 LDB: ============= START OF LOAD BALANCING ============== 1164.12 LDB: Largest compute 5787 load 0.019665 is 16.6% of average load 0.118798 LDB: Average compute 0.001336 is 1.1% of average load 0.118798 LDB: TIME 1164.12 LOAD: AVG 0.118798 MAX 0.171774 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.832 MB LDB: TIME 1164.12 LOAD: AVG 0.118798 MAX 0.171774 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: TIME 1164.12 LOAD: AVG 0.118798 MAX 0.171774 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1164.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1164.13 PRESSURE: 449000 13.5927 13.116 -72.9543 13.1169 -299.768 110.858 -72.9538 110.857 -119.111 GPRESSURE: 449000 13.1588 -53.691 -128.854 98.3685 -259.846 111.987 -116.897 80.9991 -65.4215 PRESSAVG: 449000 -8.36683 5.4779 10.8831 5.47789 1.50943 18.7934 10.8831 18.7934 5.32111 GPRESSAVG: 449000 -8.17191 5.365 10.9789 5.57665 1.60657 18.8985 10.8662 18.4381 5.11521 TIMING: 449000 CPU: 1162.4, 0.00257153/step Wall: 1162.4, 0.00257153/step, 6.82242 hours remaining, 211.089844 MB of memory in use. ENERGY: 449000 613.7165 1769.6808 1770.1093 109.5095 -212194.3279 18089.4597 0.0000 0.0000 34543.3311 -155298.5211 299.5777 -189841.8521 -155200.2235 299.2326 -135.0955 -104.0362 563218.8420 -0.5121 -0.4834 WRITING COORDINATES TO DCD FILE MD.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: 450000 193.675 -154.678 -56.8764 -154.679 -214.828 89.0474 -56.8768 89.0475 197.38 GPRESSURE: 450000 233.173 -99.7281 -31.3486 -184.928 -188.484 66.1128 -5.95098 119.585 210.715 PRESSAVG: 450000 34.4505 -10.541 20.8457 -10.541 4.08081 -2.06822 20.8457 -2.06821 -17.0068 GPRESSAVG: 450000 34.1709 -10.6853 20.3527 -10.3562 3.95307 -2.34183 21.0131 -1.55109 -16.7807 TIMING: 450000 CPU: 1165.18, 0.00278695/step Wall: 1165.18, 0.00278695/step, 7.39315 hours remaining, 211.289062 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: 450000 630.4210 1836.4116 1741.9125 103.5151 -212627.5945 18503.4027 0.0000 0.0000 34732.5058 -155079.4257 301.2183 -189811.9315 -154986.2205 300.0841 58.7425 85.1351 561041.9565 7.1748 7.1144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 PRESSURE: 451000 276.853 -81.2964 54.4458 -81.2958 -44.6697 54.1961 54.4466 54.1981 239.609 GPRESSURE: 451000 267.723 39.4153 -22.2446 -120.094 -22.0461 13.2314 61.2389 82.7857 320.563 PRESSAVG: 451000 11.5859 -19.3836 1.82064 -19.3836 16.0066 -21.6738 1.82065 -21.6738 -11.5061 GPRESSAVG: 451000 11.4263 -19.3867 2.03241 -19.7015 16.2767 -21.2125 1.78062 -21.916 -11.7437 TIMING: 451000 CPU: 1167.74, 0.00255533/step Wall: 1167.74, 0.00255533/step, 6.778 hours remaining, 211.289062 MB of memory in use. ENERGY: 451000 591.7393 1772.3873 1766.3709 103.8033 -212462.8528 18533.1663 0.0000 0.0000 34500.5468 -155194.8389 299.2066 -189695.3857 -155097.1254 299.9615 157.2639 188.7464 561632.4739 5.3621 5.3198 PRESSURE: 452000 -100.238 44.6865 -28.4743 44.6866 -130.446 -40.1631 -28.4736 -40.1647 -307.494 GPRESSURE: 452000 -94.9332 21.4311 43.8069 50.5612 -28.0191 -110.313 28.7784 -68.0427 -313.77 PRESSAVG: 452000 -14.9468 -7.11262 11.9298 -7.11267 56.6301 -3.7739 11.9298 -3.77386 -23.5428 GPRESSAVG: 452000 -15.0036 -7.16089 11.8626 -7.17319 56.3134 -3.78854 11.9678 -3.75089 -23.3185 TIMING: 452000 CPU: 1170.3, 0.00255882/step Wall: 1170.3, 0.00255882/step, 6.78656 hours remaining, 211.289062 MB of memory in use. ENERGY: 452000 619.4607 1809.6189 1760.8100 116.7230 -212066.3796 18055.0040 0.0000 0.0000 34430.2317 -155274.5312 298.5968 -189704.7629 -155175.9468 299.5217 -179.3926 -145.5740 563079.4380 6.0469 5.9971 LDB: ============= START OF LOAD BALANCING ============== 1174.33 LDB: ============== END OF LOAD BALANCING =============== 1174.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1174.33 LDB: ============= START OF LOAD BALANCING ============== 1174.59 LDB: Largest compute 5787 load 0.018826 is 15.8% of average load 0.118967 LDB: Average compute 0.001337 is 1.1% of average load 0.118967 LDB: TIME 1174.6 LOAD: AVG 0.118967 MAX 0.168999 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.859 MB LDB: TIME 1174.6 LOAD: AVG 0.118967 MAX 0.168999 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: TIME 1174.6 LOAD: AVG 0.118967 MAX 0.168999 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1174.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1174.6 PRESSURE: 453000 39.6334 86.183 110.277 86.1823 -209.437 26.205 110.278 26.2053 -23.9663 GPRESSURE: 453000 112.478 90.4424 103.185 35.0153 -200.662 140.933 95.815 76.134 8.53917 PRESSAVG: 453000 30.7142 22.6482 -45.3483 22.6482 -43.6878 11.9843 -45.3483 11.9843 23.9888 GPRESSAVG: 453000 30.6007 22.5325 -44.8944 22.4497 -43.435 11.9218 -45.6774 12.1125 23.8799 TIMING: 453000 CPU: 1172.88, 0.00257686/step Wall: 1172.88, 0.00257686/step, 6.83369 hours remaining, 212.691406 MB of memory in use. ENERGY: 453000 629.9376 1846.1477 1780.6288 108.3045 -212309.1895 18305.1366 0.0000 0.0000 34463.2263 -155175.8080 298.8830 -189639.0343 -155082.3628 299.5054 -64.5900 -26.5481 561789.3990 3.6717 3.6818 PRESSURE: 454000 -113.416 -48.8829 18.312 -48.8828 10.1101 -6.27996 18.3124 -6.28227 30.2981 GPRESSURE: 454000 -36.3628 -2.52516 -7.57487 -78.5346 10.8701 18.911 49.5382 -56.812 57.4416 PRESSAVG: 454000 -18.9978 -4.22738 -12.5228 -4.22738 21.6481 -3.36067 -12.5228 -3.36069 12.7853 GPRESSAVG: 454000 -18.8907 -3.74766 -13.3037 -3.94151 21.5745 -3.86034 -11.6788 -3.3633 12.5883 TIMING: 454000 CPU: 1175.44, 0.00256277/step Wall: 1175.44, 0.00256277/step, 6.79561 hours remaining, 212.894531 MB of memory in use. ENERGY: 454000 633.4771 1724.5996 1762.0499 101.8922 -211997.8256 18152.4871 0.0000 0.0000 34664.8083 -154958.5114 300.6312 -189623.3197 -154867.6954 299.9834 -24.3358 10.6496 561878.9193 5.1452 5.0907 PRESSURE: 455000 -82.0233 -99.3934 -88.4254 -99.392 102.316 27.5581 -88.4256 27.5582 239.215 GPRESSURE: 455000 -57.3574 -74.2537 -79.0227 -127.287 157.15 39.9096 -7.53782 60.9722 262.353 PRESSAVG: 455000 -61.9295 31.0818 16.5495 31.0818 28.1664 -3.55023 16.5495 -3.55017 40.3656 GPRESSAVG: 455000 -62.0997 30.7418 16.6124 31.1207 28.3832 -3.19074 16.3659 -3.30904 40.454 TIMING: 455000 CPU: 1178, 0.00256211/step Wall: 1178, 0.00256211/step, 6.79315 hours remaining, 212.894531 MB of memory in use. ENERGY: 455000 594.3361 1794.6916 1726.0174 104.4319 -212246.2670 18345.2579 0.0000 0.0000 34504.8967 -155176.6354 299.2444 -189681.5320 -155093.2595 299.9411 86.5026 120.7151 562524.9243 2.2009 2.2458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 455000 WRITING COORDINATES TO DCD FILE MD.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 -321.398 -79.6253 23.8942 -79.6258 -325.615 -35.5495 23.8932 -35.5474 -72.6555 GPRESSURE: 456000 -337.455 -30.1405 109.659 -70.5465 -232.391 42.7948 67.0789 -36.7628 -50.9501 PRESSAVG: 456000 -29.8681 4.16899 -3.35269 4.16896 -0.437035 -14.9251 -3.35274 -14.9251 38.7922 GPRESSAVG: 456000 -29.8626 3.91716 -3.05871 4.35724 -0.764888 -15.0843 -3.4834 -14.8584 38.8784 TIMING: 456000 CPU: 1180.59, 0.00258476/step Wall: 1180.59, 0.00258476/step, 6.85248 hours remaining, 213.019531 MB of memory in use. ENERGY: 456000 610.3933 1773.6936 1747.4790 103.6926 -212464.7503 18017.1248 0.0000 0.0000 34660.9089 -155551.4581 300.5974 -190212.3670 -155455.0573 299.7230 -239.8892 -206.9322 562501.4329 2.8290 2.7503 LDB: ============= START OF LOAD BALANCING ============== 1184.62 LDB: ============== END OF LOAD BALANCING =============== 1184.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1184.62 LDB: ============= START OF LOAD BALANCING ============== 1184.88 LDB: Largest compute 5787 load 0.018577 is 15.6% of average load 0.118847 LDB: Average compute 0.001342 is 1.1% of average load 0.118847 LDB: TIME 1184.88 LOAD: AVG 0.118847 MAX 0.166512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.738 MB LDB: TIME 1184.88 LOAD: AVG 0.118847 MAX 0.166512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: TIME 1184.88 LOAD: AVG 0.118847 MAX 0.166512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1184.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1184.89 PRESSURE: 457000 33.613 -32.4494 121.112 -32.4497 78.5275 -32.536 121.111 -32.5367 37.9238 GPRESSURE: 457000 104.934 -40.9071 139.688 -20.1589 43.1338 -12.881 66.1607 50.2699 106.621 PRESSAVG: 457000 19.3904 -24.7264 -2.65299 -24.7264 0.9959 -17.9357 -2.65296 -17.9357 -17.1978 GPRESSAVG: 457000 19.5435 -24.4185 -3.15286 -24.8235 0.964713 -17.8024 -2.43399 -18.3109 -17.1963 TIMING: 457000 CPU: 1183.15, 0.00256928/step Wall: 1183.15, 0.00256928/step, 6.81074 hours remaining, 210.617188 MB of memory in use. ENERGY: 457000 595.2808 1728.1101 1757.2932 105.7199 -212621.8531 18383.3539 0.0000 0.0000 34467.4776 -155584.6176 298.9198 -190052.0953 -155493.3209 298.2886 50.0214 84.8962 560710.2807 1.0628 1.1040 PRESSURE: 458000 79.5576 54.9003 -16.997 54.9025 162.482 18.4268 -16.9973 18.4274 185.276 GPRESSURE: 458000 171.323 88.4748 -67.9756 25.5515 94.0655 32.5897 25.6659 37.0109 246.663 PRESSAVG: 458000 23.9548 34.3927 8.30863 34.3927 -11.2486 -2.34665 8.30862 -2.34665 -16.9966 GPRESSAVG: 458000 23.9345 34.6019 8.33411 34.0742 -10.9715 -2.62155 8.31274 -2.15859 -17.0114 TIMING: 458000 CPU: 1185.71, 0.00256042/step Wall: 1185.71, 0.00256042/step, 6.78653 hours remaining, 210.617188 MB of memory in use. ENERGY: 458000 601.1000 1785.3622 1774.4963 102.1128 -212714.9148 18603.4391 0.0000 0.0000 34261.0412 -155587.3631 297.1295 -189848.4043 -155492.6697 298.0761 142.4387 170.6837 561115.1494 -1.4301 -1.3495 PRESSURE: 459000 189.117 74.3839 236.329 74.3832 -151.66 149.237 236.329 149.239 114.947 GPRESSURE: 459000 182.567 196.62 158.076 101.871 -81.4815 143.313 203.528 159.917 148.776 PRESSAVG: 459000 38.3205 16.6823 2.44702 16.6823 -7.92286 -3.75679 2.44702 -3.75679 -16.3433 GPRESSAVG: 459000 38.3539 16.5478 2.83344 16.473 -7.81462 -3.65312 2.09493 -3.74606 -16.2765 TIMING: 459000 CPU: 1188.27, 0.00255621/step Wall: 1188.27, 0.00255621/step, 6.77466 hours remaining, 210.617188 MB of memory in use. ENERGY: 459000 641.6181 1743.0080 1751.1194 101.7325 -213023.7229 18527.8303 0.0000 0.0000 34374.7570 -155883.6576 298.1157 -190258.4146 -155786.3958 298.0355 50.8012 83.2870 561169.8433 4.6848 4.7543 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 460000 -171.634 31.2806 -240.463 31.28 -106.263 37.4997 -240.463 37.5009 54.5105 GPRESSURE: 460000 -180.032 36.0454 -262.396 26.8934 -42.9585 92.984 -210.515 29.1801 89.1611 PRESSAVG: 460000 0.691301 -16.1817 -15.7806 -16.1817 24.4188 -4.13914 -15.7806 -4.13911 -7.02745 GPRESSAVG: 460000 0.548482 -16.2841 -15.9722 -15.8223 24.3896 -4.15 -16.316 -4.21732 -6.85944 TIMING: 460000 CPU: 1191.17, 0.00290402/step Wall: 1191.17, 0.00290402/step, 7.69566 hours remaining, 210.617188 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: 460000 594.8507 1733.9365 1781.5088 98.8085 -212838.3018 18236.1810 0.0000 0.0000 34292.9409 -156100.0755 297.4062 -190393.0164 -156009.5008 297.1201 -74.4622 -44.6096 561088.5917 6.0275 6.0262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 LDB: ============= START OF LOAD BALANCING ============== 1195.21 LDB: ============== END OF LOAD BALANCING =============== 1195.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1195.21 LDB: ============= START OF LOAD BALANCING ============== 1195.47 LDB: Largest compute 5787 load 0.018781 is 15.8% of average load 0.118960 LDB: Average compute 0.001340 is 1.1% of average load 0.118960 LDB: TIME 1195.47 LOAD: AVG 0.11896 MAX 0.165724 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.617 MB LDB: TIME 1195.47 LOAD: AVG 0.11896 MAX 0.165724 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 1195.47 LOAD: AVG 0.11896 MAX 0.165724 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1195.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1195.48 PRESSURE: 461000 220.998 -146.694 -55.6223 -146.694 43.7609 71.3793 -55.6235 71.3783 -75.8611 GPRESSURE: 461000 192.479 -119.454 -71.9805 -139.786 65.7171 94.758 -1.30226 37.3368 34.0978 PRESSAVG: 461000 20.1711 -47.4967 -31.0436 -47.4967 -10.2203 -0.58222 -31.0436 -0.582215 -0.789459 GPRESSAVG: 461000 20.2428 -48.0245 -31.0226 -47.6346 -10.2117 -0.983876 -30.3606 -0.380988 -0.850313 TIMING: 461000 CPU: 1193.74, 0.00256849/step Wall: 1193.74, 0.00256849/step, 6.80578 hours remaining, 211.585938 MB of memory in use. ENERGY: 461000 622.6519 1772.1504 1768.2472 97.3436 -213248.0645 18582.3434 0.0000 0.0000 34492.4362 -155912.8919 299.1363 -190405.3281 -155826.1794 297.2252 62.9658 97.4314 558753.3578 3.0538 3.0603 PRESSURE: 462000 -177.807 133.083 59.3715 133.082 101.673 8.26828 59.3726 8.26832 -170.457 GPRESSURE: 462000 -105.057 127.656 53.3571 172.085 105.285 54.2478 82.2124 -67.7671 -147.13 PRESSAVG: 462000 -16.3234 12.2401 22.5898 12.2402 24.8322 -24.2963 22.5898 -24.2963 1.0622 GPRESSAVG: 462000 -16.2358 12.1666 22.8649 12.6693 24.9145 -24.0468 21.9612 -24.6796 0.853711 TIMING: 462000 CPU: 1196.3, 0.00255923/step Wall: 1196.3, 0.00255923/step, 6.78055 hours remaining, 211.656250 MB of memory in use. ENERGY: 462000 591.2323 1844.3501 1759.5892 104.0799 -212777.1414 18382.6123 0.0000 0.0000 34401.7025 -155693.5751 298.3494 -190095.2776 -155599.6492 298.5837 -82.1970 -48.9674 561334.9715 3.1903 3.1775 PRESSURE: 463000 69.2932 92.2581 -76.9354 92.2572 -1.15686 8.29479 -76.9364 8.29401 -158.542 GPRESSURE: 463000 92.1588 107.588 -82.2369 146.499 11.021 -7.32051 -42.3131 -11.2022 -76.3498 PRESSAVG: 463000 -22.3494 -12.8708 -28.8368 -12.8707 13.6166 -27.0804 -28.8368 -27.0804 -11.3966 GPRESSAVG: 463000 -22.4589 -12.2207 -28.9053 -13.4808 13.6656 -27.1736 -28.9313 -27.1346 -11.0556 TIMING: 463000 CPU: 1198.86, 0.00256095/step Wall: 1198.86, 0.00256095/step, 6.78437 hours remaining, 211.656250 MB of memory in use. ENERGY: 463000 621.0486 1808.8818 1747.1334 105.0795 -212666.2699 18393.1578 0.0000 0.0000 34437.9697 -155552.9992 298.6639 -189990.9689 -155473.1978 297.9475 -30.1352 8.9433 562204.8719 -6.7098 -6.6163 PRESSURE: 464000 -15.0975 -148.963 -101.458 -148.964 -132.646 117.16 -101.458 117.159 8.162 GPRESSURE: 464000 19.4056 -24.7511 -99.3634 -84.3988 -123.128 124.8 -89.8724 109.419 50.215 PRESSAVG: 464000 -28.4722 -0.912091 14.8525 -0.912043 37.9111 -12.3702 14.8525 -12.3702 -4.64562 GPRESSAVG: 464000 -28.1689 -1.24106 14.7984 -0.174265 37.7218 -12.3311 15.1517 -12.3663 -4.78755 TIMING: 464000 CPU: 1201.42, 0.00255948/step Wall: 1201.42, 0.00255948/step, 6.77978 hours remaining, 211.656250 MB of memory in use. ENERGY: 464000 604.0664 1834.5550 1772.2977 104.2692 -212497.1842 18278.6649 0.0000 0.0000 34524.9043 -155378.4267 299.4179 -189903.3310 -155279.4776 298.1388 -46.5271 -17.8359 561847.0345 1.5978 1.5885 LDB: ============= START OF LOAD BALANCING ============== 1205.46 LDB: ============== END OF LOAD BALANCING =============== 1205.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1205.46 LDB: ============= START OF LOAD BALANCING ============== 1205.72 LDB: Largest compute 5787 load 0.019556 is 16.4% of average load 0.118884 LDB: Average compute 0.001341 is 1.1% of average load 0.118884 LDB: TIME 1205.72 LOAD: AVG 0.118884 MAX 0.167613 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.926 MB LDB: TIME 1205.72 LOAD: AVG 0.118884 MAX 0.167613 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.078 MB LDB: TIME 1205.72 LOAD: AVG 0.118884 MAX 0.167613 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1205.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1205.73 PRESSURE: 465000 -197.22 30.327 87.0898 30.3278 -109.382 37.5617 87.0911 37.5615 138.963 GPRESSURE: 465000 -139.696 70.9143 92.3343 30.6059 -108.725 101.64 78.7182 -36.5171 171.811 PRESSAVG: 465000 -37.9948 -4.1535 1.67992 -4.15352 -8.77656 -7.15731 1.67997 -7.15732 32.1833 GPRESSAVG: 465000 -38.3676 -4.56071 1.75632 -4.78123 -8.74473 -7.01589 1.36815 -7.21117 32.1412 TIMING: 465000 CPU: 1204, 0.00257397/step Wall: 1204, 0.00257397/step, 6.81746 hours remaining, 210.617188 MB of memory in use. ENERGY: 465000 606.4052 1728.4372 1751.6140 99.1951 -212301.4107 18269.0453 0.0000 0.0000 34610.2928 -155236.4212 300.1584 -189846.7140 -155142.1129 298.8968 -55.8797 -25.5366 563037.9507 -4.8627 -4.9904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 465000 WRITING COORDINATES TO DCD FILE MD.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 69.5189 96.2424 -57.576 96.2434 99.6755 -94.1693 -57.5766 -94.17 -21.1013 GPRESSURE: 466000 129.02 163.665 -62.8447 -0.0373798 89.073 -117.845 -74.0613 -144.204 36.0079 PRESSAVG: 466000 -6.16316 -13.6806 -4.29929 -13.6806 -11.6276 -9.9233 -4.29929 -9.92333 14.7106 GPRESSAVG: 466000 -5.97818 -13.657 -4.5687 -13.3152 -12.1815 -10.4083 -3.65856 -9.65947 14.9951 TIMING: 466000 CPU: 1206.57, 0.00257678/step Wall: 1206.57, 0.00257678/step, 6.82418 hours remaining, 210.820312 MB of memory in use. ENERGY: 466000 620.7156 1734.8842 1741.9239 102.1914 -212524.8685 18368.2686 0.0000 0.0000 34530.0793 -155426.8056 299.4628 -189956.8849 -155331.9134 299.6794 49.3644 84.7002 560919.5169 -1.0267 -1.0548 PRESSURE: 467000 -190.598 71.0028 194.31 71.0028 -67.1486 5.89763 194.31 5.8958 -169.957 GPRESSURE: 467000 -165.278 35.6285 216.656 50.7035 3.55541 -11.4345 167.703 -23.0737 -158.595 PRESSAVG: 467000 -12.4397 39.0788 -9.82943 39.0788 11.4739 9.2503 -9.82942 9.25036 4.22752 GPRESSAVG: 467000 -12.456 38.9995 -10.1817 39.0252 11.6197 9.05374 -9.78414 9.20451 3.79573 TIMING: 467000 CPU: 1209.14, 0.00256226/step Wall: 1209.14, 0.00256226/step, 6.785 hours remaining, 210.820312 MB of memory in use. ENERGY: 467000 603.6735 1786.1590 1736.8611 101.6222 -211976.1897 17874.6197 0.0000 0.0000 34678.7512 -155194.5030 300.7521 -189873.2542 -155102.7759 298.5764 -142.5677 -106.7725 561803.5950 1.0873 0.9865 PRESSURE: 468000 32.9409 164.327 -63.5372 164.327 109.344 -0.398382 -63.5369 -0.39869 -64.0643 GPRESSURE: 468000 22.8659 100.243 -39.3698 200.66 145.047 20.0992 -79.6856 -58.9797 18.8485 PRESSAVG: 468000 -12.8282 -12.2056 -27.5848 -12.2055 -16.2126 -14.4096 -27.5848 -14.4096 13.1977 GPRESSAVG: 468000 -12.8503 -11.7543 -26.919 -12.174 -16.2934 -14.0743 -28.3489 -14.2106 13.2039 TIMING: 468000 CPU: 1211.69, 0.0025512/step Wall: 1211.69, 0.0025512/step, 6.75501 hours remaining, 210.820312 MB of memory in use. ENERGY: 468000 562.0985 1773.7006 1723.4010 95.7012 -212173.2442 18093.6104 0.0000 0.0000 34437.1034 -155487.6292 298.6564 -189924.7326 -155384.2836 298.8089 26.0735 62.2539 560099.7778 -5.2810 -5.3133 LDB: ============= START OF LOAD BALANCING ============== 1215.72 LDB: ============== END OF LOAD BALANCING =============== 1215.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1215.72 LDB: ============= START OF LOAD BALANCING ============== 1215.98 LDB: Largest compute 5787 load 0.020041 is 16.8% of average load 0.118975 LDB: Average compute 0.001339 is 1.1% of average load 0.118975 LDB: TIME 1215.98 LOAD: AVG 0.118975 MAX 0.16998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.59 MB LDB: TIME 1215.98 LOAD: AVG 0.118975 MAX 0.16998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: TIME 1215.98 LOAD: AVG 0.118975 MAX 0.16998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: ============== END OF LOAD BALANCING =============== 1215.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1215.99 PRESSURE: 469000 -139.828 7.02341 -29.524 7.02397 -66.4262 76.5072 -29.5242 76.5073 -310.831 GPRESSURE: 469000 -105.314 65.2061 32.7913 13.776 -40.677 52.6695 -33.3235 104.4 -271.614 PRESSAVG: 469000 -23.2846 -36.9122 -8.73808 -36.9122 14.9688 -8.38258 -8.73812 -8.38257 8.81319 GPRESSAVG: 469000 -23.1987 -36.9794 -8.94427 -37.2222 14.8459 -7.9996 -8.49865 -9.38389 8.86943 TIMING: 469000 CPU: 1214.26, 0.00257319/step Wall: 1214.26, 0.00257319/step, 6.81253 hours remaining, 210.617188 MB of memory in use. ENERGY: 469000 581.9529 1740.4375 1758.4004 108.4956 -212275.1246 18191.1648 0.0000 0.0000 34360.6143 -155534.0590 297.9931 -189894.6733 -155443.3125 298.3038 -172.3616 -139.2017 562415.7914 0.1658 0.1722 PRESSURE: 470000 -172.926 46.4373 34.2652 46.4385 -56.9527 157.716 34.2653 157.715 -67.5288 GPRESSURE: 470000 -176.758 13.7585 78.5806 152.342 2.68412 190.746 -6.18112 98.4147 -34.3559 PRESSAVG: 470000 11.0601 -41.6788 13.1586 -41.6788 44.7421 16.9126 13.1586 16.9126 -37.6894 GPRESSAVG: 470000 11.1311 -41.8178 13.0764 -41.6554 44.5383 16.4676 13.3352 17.2934 -37.447 TIMING: 470000 CPU: 1216.83, 0.00256529/step Wall: 1216.83, 0.00256529/step, 6.79088 hours remaining, 210.617188 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: 470000 629.4714 1805.1737 1755.5561 105.3167 -212925.8170 18337.0390 0.0000 0.0000 34549.0109 -155744.2493 299.6269 -190293.2602 -155652.9361 298.4222 -99.1358 -69.4766 562902.6100 6.0376 6.0742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 470000 WRITING COORDINATES TO DCD FILE MD.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 -55.8867 183.102 40.6086 183.103 129.75 -2.28824 40.6083 -2.28717 -84.2022 GPRESSURE: 471000 -57.2315 190.845 92.976 225.123 164.661 -68.2806 35.9959 110.516 -24.9208 PRESSAVG: 471000 -17.9621 -5.67429 -2.28949 -5.67434 27.1008 9.89004 -2.28951 9.89003 -17.1552 GPRESSAVG: 471000 -17.8819 -5.71557 -2.24425 -5.30945 27.3094 10.2088 -2.47267 10.0329 -17.4765 TIMING: 471000 CPU: 1219.41, 0.00257958/step Wall: 1219.41, 0.00257958/step, 6.82801 hours remaining, 210.617188 MB of memory in use. ENERGY: 471000 596.1137 1781.6126 1731.2561 107.0484 -213006.6533 18497.2141 0.0000 0.0000 34252.9868 -156040.4215 297.0597 -190293.4083 -155947.7526 297.4682 -3.4464 27.5027 562128.8844 -2.6722 -2.6830 PRESSURE: 472000 50.5862 -59.1023 -39.5951 -59.1008 -78.4055 -100.122 -39.5953 -100.12 -124.467 GPRESSURE: 472000 46.77 31.8745 12.6569 -153.223 -10.2972 -32.0299 -49.102 -120.226 -98.1047 PRESSAVG: 472000 6.43416 -13.846 -12.5752 -13.846 -5.35394 1.51509 -12.5752 1.51509 26.5609 GPRESSAVG: 472000 6.47721 -13.6381 -12.6217 -13.7934 -5.59764 1.75149 -12.1252 1.58235 26.5862 TIMING: 472000 CPU: 1221.96, 0.00255919/step Wall: 1221.96, 0.00255919/step, 6.77333 hours remaining, 210.617188 MB of memory in use. ENERGY: 472000 586.3415 1764.3150 1745.1465 109.6319 -212657.9448 18203.8311 0.0000 0.0000 34159.2238 -156089.4549 296.2465 -190248.6787 -155998.2456 297.2951 -50.7620 -20.5440 560510.6568 9.2137 9.1553 LDB: ============= START OF LOAD BALANCING ============== 1226 LDB: ============== END OF LOAD BALANCING =============== 1226 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1226 LDB: ============= START OF LOAD BALANCING ============== 1226.26 LDB: Largest compute 5787 load 0.020509 is 17.2% of average load 0.118903 LDB: Average compute 0.001342 is 1.1% of average load 0.118903 LDB: TIME 1226.26 LOAD: AVG 0.118903 MAX 0.165396 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.898 MB LDB: TIME 1226.26 LOAD: AVG 0.118903 MAX 0.165396 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: TIME 1226.26 LOAD: AVG 0.118903 MAX 0.165396 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1226.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1226.27 PRESSURE: 473000 -25.8511 173.865 13.5917 173.865 -47.4673 59.9263 13.5913 59.9263 -185.175 GPRESSURE: 473000 24.3857 153.687 64.4912 146.215 -57.4985 -50.3954 -96.7666 76.4935 -126.381 PRESSAVG: 473000 21.898 1.50044 -11.317 1.50047 -34.4448 -4.53498 -11.317 -4.53498 17.372 GPRESSAVG: 473000 21.9565 1.70867 -11.7696 0.808197 -34.3949 -4.87143 -11.3034 -5.01962 17.3029 TIMING: 473000 CPU: 1224.54, 0.00257708/step Wall: 1224.54, 0.00257708/step, 6.81996 hours remaining, 209.906250 MB of memory in use. ENERGY: 473000 599.2436 1791.9812 1756.8612 89.0876 -212795.2168 18289.6596 0.0000 0.0000 34270.3168 -155998.0670 297.2100 -190268.3838 -155909.1065 297.2511 -86.1644 -53.1645 559610.5954 1.6084 1.6215 PRESSURE: 474000 200.348 -88.8787 -17.8814 -88.8793 46.7719 26.3767 -17.8807 26.3758 -81.6411 GPRESSURE: 474000 216.465 -43.0823 14.7297 -168.945 68.2429 98.9846 -26.0794 -82.575 -30.6769 PRESSAVG: 474000 22.4605 -27.8761 -14.9195 -27.876 -20.2007 -17.5732 -14.9195 -17.5732 -2.25043 GPRESSAVG: 474000 22.2513 -27.666 -14.4028 -27.4401 -20.1941 -17.778 -15.1141 -17.4163 -2.04891 TIMING: 474000 CPU: 1227.11, 0.00256363/step Wall: 1227.11, 0.00256363/step, 6.78365 hours remaining, 210.105469 MB of memory in use. ENERGY: 474000 579.4680 1815.5973 1764.1854 105.6535 -212625.1323 18313.3709 0.0000 0.0000 34178.8808 -155867.9764 296.4170 -190046.8572 -155778.1697 297.5911 55.1596 84.6770 560126.8698 0.0031 0.0028 PRESSURE: 475000 -4.10893 103.267 118.933 103.266 -360.655 47.4109 118.931 47.4106 -31.0063 GPRESSURE: 475000 9.70418 49.6265 94.3223 149.717 -336.646 3.34002 18.1292 17.1586 36.4686 PRESSAVG: 475000 3.09907 -3.28395 -22.5067 -3.28399 -33.881 22.8484 -22.5067 22.8484 15.0874 GPRESSAVG: 475000 2.85877 -3.46454 -22.7726 -3.14554 -33.9238 22.7584 -22.6194 22.9209 15.061 TIMING: 475000 CPU: 1229.67, 0.00256469/step Wall: 1229.67, 0.00256469/step, 6.78573 hours remaining, 210.105469 MB of memory in use. ENERGY: 475000 648.2503 1782.3997 1752.1025 112.4644 -212731.3592 18245.1325 0.0000 0.0000 34467.0917 -155723.9180 298.9165 -190191.0098 -155633.0983 297.8990 -131.9233 -96.8243 560650.3150 -5.2315 -5.3347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 475000 WRITING COORDINATES TO DCD FILE MD.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 58.9314 -98.3233 54.963 -98.3226 107.222 20.1161 54.9626 20.1158 -95.5687 GPRESSURE: 476000 103.553 -4.39885 75.3139 -79.166 158.31 30.6274 88.0263 11.5797 -104.225 PRESSAVG: 476000 27.4735 12.0345 -28.8466 12.0345 1.83642 -28.2704 -28.8465 -28.2704 -2.55115 GPRESSAVG: 476000 27.4665 12.1754 -28.8313 11.8842 1.60447 -28.1625 -28.8857 -28.1995 -2.46469 TIMING: 476000 CPU: 1232.28, 0.00261455/step Wall: 1232.28, 0.00261455/step, 6.91694 hours remaining, 210.105469 MB of memory in use. ENERGY: 476000 606.4708 1747.4544 1753.6601 99.7471 -212446.3935 18284.8568 0.0000 0.0000 34343.8721 -155610.3323 297.8479 -189954.2044 -155509.5925 298.2172 23.5281 52.5458 561922.1710 8.9196 8.8688 LDB: ============= START OF LOAD BALANCING ============== 1236.32 LDB: ============== END OF LOAD BALANCING =============== 1236.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1236.32 LDB: ============= START OF LOAD BALANCING ============== 1236.57 LDB: Largest compute 5787 load 0.019459 is 16.4% of average load 0.118938 LDB: Average compute 0.001336 is 1.1% of average load 0.118938 LDB: TIME 1236.58 LOAD: AVG 0.118938 MAX 0.167359 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.617 MB LDB: TIME 1236.58 LOAD: AVG 0.118938 MAX 0.167359 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.672 MB LDB: TIME 1236.58 LOAD: AVG 0.118938 MAX 0.167359 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1236.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1236.58 PRESSURE: 477000 -229.157 220.929 25.4989 220.929 -57.3721 -12.1532 25.4996 -12.1556 -11.1809 GPRESSURE: 477000 -208.795 238.733 16.2529 130.087 -62.74 -1.33258 55.1982 -55.3453 60.547 PRESSAVG: 477000 -25.6528 -11.0284 0.616465 -11.0284 -17.4058 20.6342 0.616414 20.6341 49.0724 GPRESSAVG: 477000 -25.6764 -10.8519 0.350809 -11.1169 -17.498 20.6505 0.858373 20.7396 49.1836 TIMING: 477000 CPU: 1234.85, 0.00256953/step Wall: 1234.85, 0.00256953/step, 6.79713 hours remaining, 211.238281 MB of memory in use. ENERGY: 477000 613.9413 1778.9590 1759.0619 100.8697 -212210.9743 18200.9765 0.0000 0.0000 34352.1951 -155404.9708 297.9201 -189757.1659 -155313.4159 298.9722 -99.2368 -70.3294 561693.8527 2.0046 2.0031 PRESSURE: 478000 101.054 15.5961 -128.827 15.5964 -246.912 -99.8605 -128.827 -99.86 54.3161 GPRESSURE: 478000 151.803 3.30763 -192.699 91.9062 -174.584 -150.991 -30.2737 -111.964 28.4914 PRESSAVG: 478000 -14.6986 33.4613 9.20165 33.4613 35.2735 -7.6031 9.20166 -7.60306 -4.78029 GPRESSAVG: 478000 -14.4145 33.1847 8.87991 33.8878 35.4869 -7.81904 9.44357 -7.59271 -5.14509 TIMING: 478000 CPU: 1237.42, 0.00256362/step Wall: 1237.42, 0.00256362/step, 6.78079 hours remaining, 211.441406 MB of memory in use. ENERGY: 478000 604.9643 1773.3737 1765.2747 95.6435 -212262.1475 18061.7059 0.0000 0.0000 34389.5253 -155571.6601 298.2438 -189961.1855 -155479.9521 299.0075 -30.5142 1.9034 560784.3064 5.2649 5.3091 PRESSURE: 479000 10.0511 66.9888 -125.9 66.9895 -28.1882 6.38703 -125.9 6.3879 -176.601 GPRESSURE: 479000 65.9957 -5.01904 -63.4304 120.563 8.1982 -17.1859 -182.415 27.329 -163.59 PRESSAVG: 479000 30.263 -10.186 35.8418 -10.186 9.14782 19.1392 35.8418 19.1392 -36.2641 GPRESSAVG: 479000 30.0463 -9.74847 36.0007 -10.1728 9.28059 19.333 35.8454 18.8284 -35.9252 TIMING: 479000 CPU: 1239.97, 0.00255715/step Wall: 1239.97, 0.00255715/step, 6.76295 hours remaining, 211.441406 MB of memory in use. ENERGY: 479000 607.4735 1849.6368 1739.7548 98.9384 -212291.5874 18200.5180 0.0000 0.0000 34303.8692 -155491.3967 297.5009 -189795.2659 -155400.8263 298.8677 -64.9128 -29.7986 561340.0885 1.0489 1.1339 PRESSURE: 480000 189.599 -36.6112 182.322 -36.6114 233.819 60.6715 182.321 60.6708 63.4974 GPRESSURE: 480000 193.022 -19.8716 167.347 -0.502552 216.94 43.9783 176.673 83.9642 165.352 PRESSAVG: 480000 29.8559 9.06551 -16.6663 9.06549 9.31855 -14.2629 -16.6663 -14.2629 -19.1422 GPRESSAVG: 480000 29.8414 9.55233 -16.7314 8.60504 9.4049 -14.3816 -16.777 -14.0957 -19.0047 TIMING: 480000 CPU: 1242.54, 0.00256035/step Wall: 1242.54, 0.00256035/step, 6.7707 hours remaining, 211.441406 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: 480000 622.0983 1770.5601 1758.8801 103.2518 -212978.0216 18592.1378 0.0000 0.0000 34632.7491 -155498.3443 300.3532 -190131.0935 -155404.8150 298.5030 162.3049 191.7713 561395.3826 6.6774 6.7472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 WRITING COORDINATES TO DCD FILE MD.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 ============== 1246.59 LDB: ============== END OF LOAD BALANCING =============== 1246.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1246.59 LDB: ============= START OF LOAD BALANCING ============== 1246.85 LDB: Largest compute 5787 load 0.018035 is 15.2% of average load 0.118908 LDB: Average compute 0.001339 is 1.1% of average load 0.118908 LDB: TIME 1246.85 LOAD: AVG 0.118908 MAX 0.165624 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.473 MB LDB: TIME 1246.85 LOAD: AVG 0.118908 MAX 0.165624 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.473 MB LDB: TIME 1246.85 LOAD: AVG 0.118908 MAX 0.165624 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1246.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1246.86 PRESSURE: 481000 -203.182 -7.83576 -56.756 -7.83541 -154.458 -151.324 -56.7544 -151.325 -240.155 GPRESSURE: 481000 -145.248 -14.1221 -94.2362 -29.8343 -170.068 -153.077 -23.5317 -89.4323 -190.244 PRESSAVG: 481000 -20.7652 -15.8972 0.427075 -15.8973 12.5133 -10.3465 0.427084 -10.3465 -0.640822 GPRESSAVG: 481000 -20.6906 -16.4541 0.587088 -15.1644 12.6646 -10.2033 0.557583 -10.0269 -0.7853 TIMING: 481000 CPU: 1245.13, 0.00259449/step Wall: 1245.13, 0.00259449/step, 6.86026 hours remaining, 211.242188 MB of memory in use. ENERGY: 481000 598.6596 1772.2691 1742.5595 104.9541 -212004.9885 17927.7371 0.0000 0.0000 34640.7619 -155218.0471 300.4227 -189858.8090 -155120.3772 298.7877 -199.2653 -168.5202 563939.7959 -2.9642 -2.9371 PRESSURE: 482000 213.063 53.0029 -6.11925 53.0047 -68.1458 -115.616 -6.11785 -115.617 -25.0895 GPRESSURE: 482000 187.587 -60.9846 67.254 78.8668 -54.269 -147.841 -18.3937 -69.1749 69.6189 PRESSAVG: 482000 -27.5763 -20.774 31.3914 -20.774 41.88 -8.1236 31.3915 -8.12362 -3.95566 GPRESSAVG: 482000 -27.4513 -20.8696 31.0097 -21.1382 41.6656 -8.5525 31.2882 -7.98222 -3.85876 TIMING: 482000 CPU: 1247.69, 0.00255552/step Wall: 1247.69, 0.00255552/step, 6.75651 hours remaining, 211.445312 MB of memory in use. ENERGY: 482000 621.4947 1829.5224 1765.8976 95.0320 -212329.0641 18344.5211 0.0000 0.0000 34644.2592 -155028.3371 300.4530 -189672.5962 -154936.7769 300.0231 39.9425 67.6457 562276.0640 3.4493 3.4519 PRESSURE: 483000 -64.8538 -25.1485 -57.4421 -25.15 6.00469 108.671 -57.4422 108.671 -324.449 GPRESSURE: 483000 -18.5188 -65.9897 -51.2273 14.6068 -22.1671 200.76 -44.1866 -33.2298 -241.085 PRESSAVG: 483000 21.1511 13.5453 -9.26515 13.5453 16.1269 5.42259 -9.26513 5.4226 -15.7509 GPRESSAVG: 483000 21.0177 14.2835 -9.21894 12.9061 15.9466 5.35935 -9.39279 5.51323 -15.6193 TIMING: 483000 CPU: 1250.24, 0.00255757/step Wall: 1250.24, 0.00255757/step, 6.76121 hours remaining, 211.445312 MB of memory in use. ENERGY: 483000 576.0142 1821.8448 1763.5318 90.7861 -212339.4266 18034.3367 0.0000 0.0000 34410.7863 -155642.1266 298.4282 -190052.9129 -155554.1570 298.7700 -127.7662 -93.9237 562484.4352 7.1757 7.1150 PRESSURE: 484000 -117.156 -97.4902 -96.2829 -97.4901 149.8 82.2725 -96.2827 82.2738 147.47 GPRESSURE: 484000 -89.3828 -114.126 -71.4974 29.6855 217.586 49.2882 -62.8164 157.312 154.242 PRESSAVG: 484000 -16.0543 -40.0584 -14.4203 -40.0585 -16.6436 -7.6706 -14.4203 -7.67056 36.8905 GPRESSAVG: 484000 -16.1176 -40.8252 -14.0453 -39.0402 -16.1279 -7.569 -14.8129 -7.65472 36.6455 TIMING: 484000 CPU: 1252.8, 0.00255904/step Wall: 1252.8, 0.00255904/step, 6.7644 hours remaining, 211.445312 MB of memory in use. ENERGY: 484000 610.5193 1779.8127 1740.7317 107.2297 -212737.9794 18398.8013 0.0000 0.0000 34696.9170 -155403.9678 300.9097 -190100.8848 -155309.2014 298.8494 60.0384 94.1485 560333.6618 1.3976 1.4667 LDB: ============= START OF LOAD BALANCING ============== 1256.84 LDB: ============== END OF LOAD BALANCING =============== 1256.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1256.84 LDB: ============= START OF LOAD BALANCING ============== 1257.09 LDB: Largest compute 5787 load 0.018415 is 15.5% of average load 0.118848 LDB: Average compute 0.001340 is 1.1% of average load 0.118848 LDB: TIME 1257.1 LOAD: AVG 0.118848 MAX 0.16756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.984 MB LDB: TIME 1257.1 LOAD: AVG 0.118848 MAX 0.16756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 1257.1 LOAD: AVG 0.118848 MAX 0.16756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1257.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1257.11 PRESSURE: 485000 162.771 145.077 27.2309 145.078 32.3504 -57.3259 27.2314 -57.3252 -42.4474 GPRESSURE: 485000 212.416 206.284 22.5556 99.6837 52.9251 -64.3055 21.4075 -21.4831 -4.22569 PRESSAVG: 485000 -6.41992 2.4137 17.3459 2.41368 17.3105 17.7305 17.346 17.7305 -20.1471 GPRESSAVG: 485000 -6.183 2.91911 16.8401 1.78318 17.152 18.2043 17.7931 16.9012 -20.3986 TIMING: 485000 CPU: 1255.37, 0.00257181/step Wall: 1255.37, 0.00257181/step, 6.79744 hours remaining, 211.246094 MB of memory in use. ENERGY: 485000 610.2412 1832.3114 1754.2964 104.9589 -212312.9840 18395.1765 0.0000 0.0000 34289.7623 -155326.2372 297.3786 -189615.9995 -155231.0277 299.2857 50.8914 87.0385 562800.4748 -3.0855 -3.1432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 485000 WRITING COORDINATES TO DCD FILE MD.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 -60.1638 -125.43 -125.198 -125.43 -100.862 11.6584 -125.198 11.6573 215.944 GPRESSURE: 486000 -45.7302 -187.083 -193.733 -48.6216 -70.2182 -37.1616 -58.0957 125.521 286.251 PRESSAVG: 486000 4.99208 5.4003 -2.17068 5.40032 -7.77297 2.06949 -2.17069 2.06952 -1.0858 GPRESSAVG: 486000 5.08452 4.71297 -1.80956 5.79486 -7.87734 1.65763 -2.64542 2.40441 -1.01086 TIMING: 486000 CPU: 1257.95, 0.00257392/step Wall: 1257.95, 0.00257392/step, 6.80231 hours remaining, 211.449219 MB of memory in use. ENERGY: 486000 595.9067 1804.1350 1760.9644 110.4834 -212433.7343 18237.0484 0.0000 0.0000 34441.7788 -155483.4177 298.6970 -189925.1965 -155385.6744 299.3755 18.3060 56.7674 560053.8852 -1.2889 -1.2679 PRESSURE: 487000 -291.134 -6.61144 -65.8714 -6.61136 25.7145 -103.495 -65.8702 -103.495 -56.0103 GPRESSURE: 487000 -225.611 -59.0472 -28.2577 -14.2784 6.85107 -79.4031 -98.7125 -61.4348 -12.5491 PRESSAVG: 487000 -24.8736 -4.79936 -2.20828 -4.79936 6.60957 3.15243 -2.20829 3.15244 -3.63333 GPRESSAVG: 487000 -24.7464 -4.26802 -2.59328 -4.78312 6.37201 3.37644 -2.08689 3.07658 -3.72456 TIMING: 487000 CPU: 1260.5, 0.00255567/step Wall: 1260.5, 0.00255567/step, 6.75335 hours remaining, 211.449219 MB of memory in use. ENERGY: 487000 598.8914 1800.1785 1737.4349 95.2533 -212211.0554 18121.2348 0.0000 0.0000 34580.1930 -155277.8695 299.8974 -189858.0625 -155179.8467 298.9073 -107.1434 -77.1030 563136.9359 -7.2991 -7.3663 PRESSURE: 488000 5.03651 177.651 -183.785 177.651 246.549 -98.0802 -183.785 -98.0781 -133.859 GPRESSURE: 488000 15.0409 160.775 -178.455 168.954 263.86 -110.468 -242.452 -59.6257 -54.8385 PRESSAVG: 488000 7.9761 -19.0549 -3.82475 -19.0549 -28.9598 -29.9452 -3.82475 -29.9451 11.3388 GPRESSAVG: 488000 7.80858 -19.4805 -3.70441 -18.7683 -28.7077 -29.8675 -3.96985 -30.0461 11.3212 TIMING: 488000 CPU: 1263.05, 0.00255132/step Wall: 1263.05, 0.00255132/step, 6.74115 hours remaining, 211.449219 MB of memory in use. ENERGY: 488000 605.0764 1779.8000 1754.9722 100.5544 -212868.8153 18486.1909 0.0000 0.0000 34472.3427 -155669.8785 298.9620 -190142.2213 -155572.8972 298.8993 39.2424 74.6876 560990.5877 -3.2150 -3.1927 LDB: ============= START OF LOAD BALANCING ============== 1267.09 LDB: ============== END OF LOAD BALANCING =============== 1267.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1267.09 LDB: ============= START OF LOAD BALANCING ============== 1267.34 LDB: Largest compute 5787 load 0.019609 is 16.5% of average load 0.118914 LDB: Average compute 0.001336 is 1.1% of average load 0.118914 LDB: TIME 1267.35 LOAD: AVG 0.118914 MAX 0.164867 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.953 MB LDB: TIME 1267.35 LOAD: AVG 0.118914 MAX 0.164867 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: TIME 1267.35 LOAD: AVG 0.118914 MAX 0.164867 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: ============== END OF LOAD BALANCING =============== 1267.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1267.35 PRESSURE: 489000 137.221 -50.4941 70.1587 -50.494 154.079 66.2451 70.1595 66.2443 -95.9603 GPRESSURE: 489000 127.922 -93.3556 27.8246 -47.6 256.417 85.7944 27.3467 157.999 -83.4748 PRESSAVG: 489000 3.98657 -21.2242 -5.71673 -21.2243 -9.97057 2.4287 -5.71674 2.42868 7.82736 GPRESSAVG: 489000 3.648 -21.1422 -5.89581 -21.5243 -9.7637 1.80187 -5.88339 2.96476 8.00838 TIMING: 489000 CPU: 1265.62, 0.00256818/step Wall: 1265.62, 0.00256818/step, 6.78498 hours remaining, 209.960938 MB of memory in use. ENERGY: 489000 566.6793 1757.6972 1745.6604 108.2762 -212474.6056 18300.4347 0.0000 0.0000 34511.9162 -155483.9418 299.3052 -189995.8580 -155386.3391 298.4734 65.1131 100.2882 559998.7567 0.6145 0.6309 PRESSURE: 490000 83.7627 -107.727 70.9746 -107.727 99.4819 -42.3258 70.9746 -42.3248 142.013 GPRESSURE: 490000 59.3781 -135.862 90.7602 -54.9852 145.557 -43.7297 142.068 51.8682 215.822 PRESSAVG: 490000 -22.1494 -2.88327 -14.0579 -2.88327 -16.0165 19.1161 -14.0579 19.1161 45.6084 GPRESSAVG: 490000 -21.8481 -2.47806 -13.7903 -2.80972 -16.3105 19.3363 -14.2112 18.6587 45.434 TIMING: 490000 CPU: 1268.18, 0.00256109/step Wall: 1268.18, 0.00256109/step, 6.76554 hours remaining, 209.960938 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: 490000 593.6032 1802.3622 1755.4666 98.8579 -213144.1992 18584.4039 0.0000 0.0000 34682.7706 -155626.7348 300.7870 -190309.5055 -155533.9103 299.1227 108.4191 140.2526 562482.0399 2.4808 2.4251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 WRITING COORDINATES TO DCD FILE MD.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 -15.7032 146.978 79.2468 146.978 -18.2705 -142.691 79.2464 -142.691 -98.5253 GPRESSURE: 491000 47.19 143.063 28.8962 88.1192 6.47382 -133.47 133.97 -130.243 -88.7081 PRESSAVG: 491000 -8.89655 -38.5766 -5.18286 -38.5766 22.3708 22.2629 -5.1829 22.2629 -26.8263 GPRESSAVG: 491000 -9.27101 -39.1312 -5.02333 -37.9091 22.5065 22.3942 -5.22432 22.2785 -26.8226 TIMING: 491000 CPU: 1270.83, 0.00264265/step Wall: 1270.83, 0.00264265/step, 6.98025 hours remaining, 209.960938 MB of memory in use. ENERGY: 491000 572.8724 1710.3665 1755.9431 104.9611 -212693.9015 18315.4260 0.0000 0.0000 34550.5888 -155683.7437 299.6406 -190234.3325 -155589.6117 298.4033 -44.1663 -11.6814 562085.5574 -4.4507 -4.5290 PRESSURE: 492000 92.6811 -26.175 131.797 -26.1755 -135.597 -32.0303 131.796 -32.0298 125.388 GPRESSURE: 492000 119.937 -87.0103 116.978 74.4466 -81.3357 -89.4284 57.1197 81.049 133.201 PRESSAVG: 492000 13.4791 18.4488 -7.6102 18.4488 -30.4222 -9.99992 -7.61021 -9.99991 7.54862 GPRESSAVG: 492000 13.7413 18.6459 -7.45995 18.2612 -30.4742 -10.1008 -7.84904 -10.0803 7.14827 TIMING: 492000 CPU: 1273.39, 0.00256271/step Wall: 1273.39, 0.00256271/step, 6.7684 hours remaining, 209.960938 MB of memory in use. ENERGY: 492000 591.6384 1737.0438 1732.0648 100.2099 -212484.6264 18258.5929 0.0000 0.0000 34579.3308 -155485.7457 299.8899 -190065.0766 -155395.4483 298.6606 27.4905 57.2671 561482.9163 -3.1315 -3.1949 LDB: ============= START OF LOAD BALANCING ============== 1277.42 LDB: ============== END OF LOAD BALANCING =============== 1277.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1277.43 LDB: ============= START OF LOAD BALANCING ============== 1277.68 LDB: Largest compute 5787 load 0.020179 is 17.0% of average load 0.118935 LDB: Average compute 0.001334 is 1.1% of average load 0.118935 LDB: TIME 1277.69 LOAD: AVG 0.118935 MAX 0.167197 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.246 MB LDB: TIME 1277.69 LOAD: AVG 0.118935 MAX 0.167197 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: TIME 1277.69 LOAD: AVG 0.118935 MAX 0.167197 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: ============== END OF LOAD BALANCING =============== 1277.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1277.69 PRESSURE: 493000 -264.179 -155.549 -95.4165 -155.549 -42.889 17.0973 -95.4156 17.0962 -232.097 GPRESSURE: 493000 -244.463 -159.586 -149.52 -159.352 -81.4164 110.647 -84.4054 -77.8518 -116.529 PRESSAVG: 493000 0.352608 7.93381 6.79066 7.93382 -21.5929 -8.96171 6.7906 -8.96172 30.1195 GPRESSAVG: 493000 0.200085 7.97117 6.55631 7.61626 -21.6652 -8.50028 6.77703 -9.3422 30.2879 TIMING: 493000 CPU: 1275.96, 0.00257499/step Wall: 1275.96, 0.00257499/step, 6.80012 hours remaining, 211.183594 MB of memory in use. ENERGY: 493000 599.2137 1792.3308 1736.7073 100.0029 -211933.0723 17939.5471 0.0000 0.0000 34485.3794 -155279.8911 299.0751 -189765.2705 -155185.3097 299.1209 -179.7217 -147.4695 562919.8595 2.9598 2.9409 PRESSURE: 494000 -123.576 34.348 13.1731 34.3467 -21.5642 -58.8999 13.1714 -58.8969 -153.255 GPRESSURE: 494000 -71.7497 56.5892 -21.4941 15.0672 50.7636 -3.22908 83.1543 -15.6808 -175.931 PRESSAVG: 494000 31.6106 9.03791 -14.4022 9.03796 -6.50756 18.016 -14.4022 18.016 -11.7273 GPRESSAVG: 494000 31.7466 8.82867 -14.3809 9.13812 -6.43418 17.9525 -14.3 18.2726 -11.8067 TIMING: 494000 CPU: 1278.53, 0.0025646/step Wall: 1278.53, 0.0025646/step, 6.77197 hours remaining, 211.183594 MB of memory in use. ENERGY: 494000 584.7977 1785.7472 1731.8440 98.1986 -212535.9278 18295.5184 0.0000 0.0000 34504.1503 -155535.6715 299.2379 -190039.8218 -155444.0614 299.3233 -99.4649 -65.6391 562165.0634 4.4586 4.5019 PRESSURE: 495000 126.423 -11.4576 -39.6457 -11.4567 -186.46 -47.9977 -39.6457 -47.9985 -55.8721 GPRESSURE: 495000 190.698 -7.56524 -59.1674 -28.0651 -198.337 -25.3068 -28.1205 -102.657 -18.5245 PRESSAVG: 495000 15.6943 -37.0153 26.9301 -37.0153 3.53437 23.0546 26.93 23.0547 4.36429 GPRESSAVG: 495000 15.6637 -37.0257 26.6063 -37.4121 3.31725 22.8198 27.1617 23.3583 4.25182 TIMING: 495000 CPU: 1281.1, 0.00256647/step Wall: 1281.1, 0.00256647/step, 6.77618 hours remaining, 211.183594 MB of memory in use. ENERGY: 495000 619.2867 1806.8898 1726.3661 93.7864 -212520.1367 18234.1469 0.0000 0.0000 34464.2172 -155575.4436 298.8916 -190039.6608 -155475.3964 298.3112 -38.6365 -8.7212 561275.8061 7.8643 7.7443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 495000 WRITING COORDINATES TO DCD FILE MD.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 -113.645 -168.485 223.493 -168.484 -249.778 33.6068 223.494 33.6059 -46.0517 GPRESSURE: 496000 -76.3486 -157.532 100.463 -194.755 -205.237 -3.5146 237.944 82.4362 -32.7139 PRESSAVG: 496000 -9.32178 -17.2148 11.8024 -17.2148 -11.7949 -13.4822 11.8024 -13.4823 47.3625 GPRESSAVG: 496000 -9.04355 -16.923 12.613 -17.0286 -12.0514 -13.5311 11.1225 -13.4828 47.2953 TIMING: 496000 CPU: 1283.68, 0.00258102/step Wall: 1283.68, 0.00258102/step, 6.81389 hours remaining, 211.183594 MB of memory in use. ENERGY: 496000 591.8192 1804.1808 1731.7033 97.4989 -212624.8059 18121.3350 0.0000 0.0000 34461.8391 -155816.4296 298.8709 -190278.2687 -155723.0993 297.6492 -136.4915 -104.7663 560672.5395 8.7486 8.7335 LDB: ============= START OF LOAD BALANCING ============== 1287.71 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1287.71 LDB: =============== DONE WITH MIGRATION ================ 1287.71 LDB: ============= START OF LOAD BALANCING ============== 1287.97 LDB: Largest compute 5787 load 0.021871 is 18.4% of average load 0.118939 LDB: Average compute 0.001341 is 1.1% of average load 0.118939 LDB: TIME 1287.97 LOAD: AVG 0.118939 MAX 0.165519 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.441 MB LDB: TIME 1287.97 LOAD: AVG 0.118939 MAX 0.165519 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.512 MB LDB: TIME 1287.97 LOAD: AVG 0.118939 MAX 0.165519 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.512 MB LDB: ============== END OF LOAD BALANCING =============== 1287.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1287.98 PRESSURE: 497000 -183.324 29.3903 -123.001 29.3905 -253.806 20.3875 -123 20.3886 2.05927 GPRESSURE: 497000 -140.958 -17.1613 -74.7813 56.0341 -225.975 77.5606 -148.069 -79.3116 26.3428 PRESSAVG: 497000 -3.87132 0.299929 -24.1715 0.299948 -13.0572 -57.3045 -24.1715 -57.3045 25.3731 GPRESSAVG: 497000 -3.94074 -0.142901 -24.1125 0.633105 -12.5427 -57.2941 -23.8919 -57.5677 25.3576 TIMING: 497000 CPU: 1286.25, 0.00257409/step Wall: 1286.25, 0.00257409/step, 6.79489 hours remaining, 210.222656 MB of memory in use. ENERGY: 497000 607.6494 1780.5451 1731.9449 91.0310 -212136.3097 18068.3729 0.0000 0.0000 34034.8369 -155821.9295 295.1678 -189856.7664 -155727.6596 298.1965 -145.0235 -113.5300 563869.6162 2.8149 2.9580 PRESSURE: 498000 -235.364 -28.0995 -60.689 -28.0996 33.5646 -114.139 -60.6893 -114.138 -232.443 GPRESSURE: 498000 -197.347 17.75 37.1021 -46.8927 20.3129 -61.4114 -49.3668 -120.855 -159.496 PRESSAVG: 498000 -24.3562 5.04255 12.7443 5.04249 16.5727 -3.08359 12.7443 -3.0836 10.5208 GPRESSAVG: 498000 -24.1823 5.52285 12.6732 4.47076 16.403 -3.12825 12.6393 -2.82716 10.7198 TIMING: 498000 CPU: 1288.81, 0.00255899/step Wall: 1288.81, 0.00255899/step, 6.7543 hours remaining, 210.222656 MB of memory in use. ENERGY: 498000 622.2180 1793.5194 1775.1378 113.2400 -212158.1504 17990.2871 0.0000 0.0000 34476.6129 -155387.1353 298.9991 -189863.7482 -155289.8417 298.6272 -144.7477 -112.1767 561086.3110 0.9124 0.9802 PRESSURE: 499000 -141.846 -5.25091 111.957 -5.25039 125.395 -48.0228 111.957 -48.0256 5.64622 GPRESSURE: 499000 -126.333 30.5814 163.154 -28.0886 183.606 -74.9087 67.3023 -64.966 26.6773 PRESSAVG: 499000 -26.4882 -33.6007 0.658496 -33.6007 14.7794 43.2312 0.658518 43.2312 0.662505 GPRESSAVG: 499000 -26.5699 -33.8297 0.767558 -33.1395 14.4205 43.7123 0.503583 42.9507 0.920547 TIMING: 499000 CPU: 1291.38, 0.00256732/step Wall: 1291.38, 0.00256732/step, 6.77558 hours remaining, 210.222656 MB of memory in use. ENERGY: 499000 582.7740 1784.2300 1742.3542 103.7924 -212555.9278 18150.4893 0.0000 0.0000 34426.8740 -155765.4139 298.5677 -190192.2879 -155674.6090 298.7355 -3.6016 27.9833 561044.9444 -3.6821 -3.7429 PRESSURE: 500000 -118.603 21.5686 99.1114 21.569 -33.1871 -215.089 99.1113 -215.089 9.80285 GPRESSURE: 500000 -95.4914 171.02 20.8221 -55.7984 21.0143 -166.705 47.3923 -232.946 18.4777 PRESSAVG: 500000 -1.43565 -27.4704 -3.42528 -27.4704 -26.3514 11.0064 -3.42525 11.0064 23.3906 GPRESSAVG: 500000 -1.5632 -27.3449 -3.64383 -27.5113 -26.1409 10.4853 -2.93502 11.4216 23.2777 TIMING: 500000 CPU: 1293.94, 0.0025656/step Wall: 1293.94, 0.0025656/step, 6.77032 hours remaining, 210.222656 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: 500000 586.8491 1778.2981 1759.5524 93.4915 -212085.0568 18178.7366 0.0000 0.0000 34473.9523 -155214.1768 298.9760 -189688.1291 -155120.1789 298.5170 -47.3290 -18.6665 563303.7428 -1.4655 -1.4754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500000 WRITING COORDINATES TO DCD FILE MD.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 ============== 1297.99 LDB: ============== END OF LOAD BALANCING =============== 1297.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1298 LDB: ============= START OF LOAD BALANCING ============== 1298.25 LDB: Largest compute 5787 load 0.021165 is 17.8% of average load 0.118953 LDB: Average compute 0.001334 is 1.1% of average load 0.118953 LDB: TIME 1298.26 LOAD: AVG 0.118953 MAX 0.166017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.672 MB LDB: TIME 1298.26 LOAD: AVG 0.118953 MAX 0.166017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.672 MB LDB: TIME 1298.26 LOAD: AVG 0.118953 MAX 0.166017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1298.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1298.26 PRESSURE: 501000 78.8874 -174.532 25.3059 -174.533 -269.56 86.603 25.3066 86.6022 9.43272 GPRESSURE: 501000 107.917 -202.348 16.0114 -148.103 -214.146 147.768 30.578 -8.92 27.143 PRESSAVG: 501000 -19.8076 -7.38735 7.55224 -7.38734 -1.69143 -19.594 7.55224 -19.594 16.0409 GPRESSAVG: 501000 -19.8856 -7.06529 7.78966 -7.64969 -1.47423 -19.2505 7.53508 -19.6689 15.9435 TIMING: 501000 CPU: 1296.54, 0.00259359/step Wall: 1296.54, 0.00259359/step, 6.84348 hours remaining, 211.953125 MB of memory in use. ENERGY: 501000 636.3654 1756.1282 1764.1532 106.0017 -212718.6453 18311.1348 0.0000 0.0000 34708.9318 -155435.9301 301.0139 -190144.8619 -155337.7911 299.4774 -60.4134 -26.3619 562243.6762 -1.8194 -1.8054 PRESSURE: 502000 -231.406 7.13707 -34.9904 7.13733 -117.015 17.6984 -34.9897 17.6983 -55.3595 GPRESSURE: 502000 -234.799 -57.0754 10.0272 25.4535 -50.5465 -26.4791 -73.4878 15.8777 -11.1731 PRESSAVG: 502000 -0.496607 -25.1689 26.6351 -25.1689 -5.78598 20.3447 26.6351 20.3447 20.3218 GPRESSAVG: 502000 -0.200114 -25.238 27.1045 -25.1021 -5.93817 20.4276 26.2472 20.2014 20.0907 TIMING: 502000 CPU: 1299.09, 0.00255917/step Wall: 1299.09, 0.00255917/step, 6.75195 hours remaining, 212.156250 MB of memory in use. ENERGY: 502000 603.0791 1792.2650 1737.1995 99.6501 -212291.0444 18060.1231 0.0000 0.0000 34499.3333 -155499.3944 299.1961 -189998.7277 -155406.8996 298.7406 -134.5933 -98.8394 560353.5849 4.6798 4.6508 PRESSURE: 503000 432.901 92.7516 44.7817 92.7525 257.449 -72.0194 44.781 -72.0197 -130.52 GPRESSURE: 503000 455.231 35.2526 70.7026 115.934 296.531 -70.4278 32.8654 -63.1619 -85.637 PRESSAVG: 503000 3.33359 -6.02895 -2.53444 -6.02894 -11.0715 1.82636 -2.53442 1.82636 -3.40639 GPRESSAVG: 503000 3.02074 -6.06463 -3.03253 -6.37139 -11.0431 1.78407 -2.24561 1.89301 -3.28945 TIMING: 503000 CPU: 1301.65, 0.00255782/step Wall: 1301.65, 0.00255782/step, 6.74768 hours remaining, 212.156250 MB of memory in use. ENERGY: 503000 566.8842 1693.2001 1753.1447 112.5600 -212762.9154 18667.0138 0.0000 0.0000 34526.7574 -155443.3552 299.4339 -189970.1125 -155355.1266 299.0128 186.6100 222.0417 562648.7059 -3.7148 -3.7706 PRESSURE: 504000 -15.2331 -69.3741 0.668164 -69.3732 112.475 -69.2452 0.66831 -69.2444 42.3267 GPRESSURE: 504000 63.392 -51.5109 61.9562 -57.2363 97.4758 -97.486 -26.4861 -26.2377 70.5204 PRESSAVG: 504000 -15.718 10.972 -2.15262 10.972 -39.123 26.4274 -2.15267 26.4274 34.3072 GPRESSAVG: 504000 -15.5163 11.2764 -1.94165 10.8033 -39.3232 25.7551 -2.14769 26.7266 34.4007 TIMING: 504000 CPU: 1304.21, 0.00255633/step Wall: 1304.21, 0.00255633/step, 6.74303 hours remaining, 212.156250 MB of memory in use. ENERGY: 504000 587.5723 1822.0370 1759.3342 98.4275 -212360.5641 18287.5379 0.0000 0.0000 34461.9887 -155343.6665 298.8722 -189805.6553 -155257.8473 299.5408 46.5230 77.1294 561933.5258 -6.8446 -6.8130 LDB: ============= START OF LOAD BALANCING ============== 1308.24 LDB: ============== END OF LOAD BALANCING =============== 1308.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1308.24 LDB: ============= START OF LOAD BALANCING ============== 1308.5 LDB: Largest compute 5787 load 0.019036 is 16.0% of average load 0.118976 LDB: Average compute 0.001334 is 1.1% of average load 0.118976 LDB: TIME 1308.5 LOAD: AVG 0.118976 MAX 0.168168 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.16 MB LDB: TIME 1308.5 LOAD: AVG 0.118976 MAX 0.168168 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.16 MB LDB: TIME 1308.5 LOAD: AVG 0.118976 MAX 0.168168 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1308.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1308.51 PRESSURE: 505000 32.843 68.3196 -187.462 68.3199 -104.832 -32.302 -187.461 -32.3024 254.121 GPRESSURE: 505000 41.9663 20.3404 -117.374 91.245 -122.53 -43.6109 -262.761 -32.5648 354.855 PRESSAVG: 505000 -5.44461 7.31038 5.51952 7.31038 12.0536 15.1047 5.51952 15.1047 10.4295 GPRESSAVG: 505000 -5.943 6.8065 5.30694 7.13746 12.1999 15.7151 5.89122 15.2955 10.6177 TIMING: 505000 CPU: 1306.79, 0.00257872/step Wall: 1306.79, 0.00257872/step, 6.80137 hours remaining, 211.441406 MB of memory in use. ENERGY: 505000 586.0711 1736.5683 1757.7368 112.8679 -212665.1100 18489.2110 0.0000 0.0000 34490.3109 -155492.3440 299.1179 -189982.6549 -155397.2969 299.1853 60.7107 91.4305 562294.6329 5.6795 5.6249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 505000 WRITING COORDINATES TO DCD FILE MD.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: 506000 -44.3368 0.182039 -62.9626 0.181452 7.35175 -39.6899 -62.9648 -39.6897 61.955 GPRESSURE: 506000 22.374 -78.3299 -111.758 102.308 29.5884 2.18395 -43.052 -26.5437 75.2945 PRESSAVG: 506000 -12.1833 4.72282 19.9941 4.72285 5.11797 6.30427 19.9942 6.30428 10.1777 GPRESSAVG: 506000 -11.4969 5.16899 19.6035 5.06386 4.97549 6.34121 20.0374 6.10941 9.79762 TIMING: 506000 CPU: 1309.43, 0.00264105/step Wall: 1309.43, 0.00264105/step, 6.96503 hours remaining, 211.441406 MB of memory in use. ENERGY: 506000 604.0253 1794.6132 1764.4725 96.9241 -212549.6704 18478.9049 0.0000 0.0000 34335.8824 -155474.8479 297.7786 -189810.7303 -155382.0667 298.6107 8.3233 42.4189 563214.5903 1.0375 1.0921 PRESSURE: 507000 45.0547 -78.2404 -120.309 -78.2392 -71.9674 -98.9046 -120.309 -98.903 -127.35 GPRESSURE: 507000 88.5712 -8.26917 -149.946 -120.836 -61.6479 -134.426 -4.87102 -42.5611 -96.4173 PRESSAVG: 507000 2.57489 16.9814 9.04114 16.9814 1.58076 19.9332 9.04112 19.9332 6.04856 GPRESSAVG: 507000 2.18077 16.8154 9.37652 16.6903 1.39986 19.595 9.05846 20.2216 6.68012 TIMING: 507000 CPU: 1311.99, 0.0025626/step Wall: 1311.99, 0.0025626/step, 6.75744 hours remaining, 211.441406 MB of memory in use. ENERGY: 507000 580.9210 1790.9764 1753.9583 97.6716 -212420.0465 18309.8635 0.0000 0.0000 34466.5463 -155420.1093 298.9118 -189886.6556 -155322.7348 298.7130 -51.4208 -23.1647 561196.3192 3.4014 3.4202 PRESSURE: 508000 186.611 250.441 185.097 250.441 76.1148 -195.263 185.096 -195.262 -147.791 GPRESSURE: 508000 246.935 167.69 267.438 293.619 92.3223 -178.279 215.511 -154.897 -139.212 PRESSAVG: 508000 13.287 0.0727459 12.0459 0.0727387 7.83422 7.13605 12.0459 7.13606 -11.0691 GPRESSAVG: 508000 13.1302 0.317547 12.182 0.202236 8.40183 7.34105 12.1258 6.76222 -11.5352 TIMING: 508000 CPU: 1314.55, 0.0025569/step Wall: 1314.55, 0.0025569/step, 6.74169 hours remaining, 211.441406 MB of memory in use. ENERGY: 508000 548.6953 1814.1096 1755.8209 105.8587 -212202.2934 18216.4733 0.0000 0.0000 34400.4994 -155360.8361 298.3390 -189761.3355 -155268.1514 299.1915 38.3117 66.6817 562408.9255 3.3507 3.3323 LDB: ============= START OF LOAD BALANCING ============== 1318.58 LDB: ============== END OF LOAD BALANCING =============== 1318.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1318.58 LDB: ============= START OF LOAD BALANCING ============== 1318.84 LDB: Largest compute 5787 load 0.020508 is 17.2% of average load 0.118966 LDB: Average compute 0.001335 is 1.1% of average load 0.118966 LDB: TIME 1318.84 LOAD: AVG 0.118966 MAX 0.165036 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.016 MB LDB: TIME 1318.85 LOAD: AVG 0.118966 MAX 0.165036 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 1318.85 LOAD: AVG 0.118966 MAX 0.165036 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1318.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1318.85 PRESSURE: 509000 -65.2904 -43.8285 146.995 -43.8295 353.113 -2.84585 146.996 -2.84543 222.615 GPRESSURE: 509000 18.4199 40.2379 36.7288 -101.27 363.674 28.635 141.895 -47.494 224.109 PRESSAVG: 509000 -2.15036 15.0727 3.13522 15.0727 -8.30627 8.97483 3.13524 8.97485 14.4117 GPRESSAVG: 509000 -1.82967 15.0331 3.15386 14.9865 -8.47029 8.88583 2.7404 8.7181 14.1409 TIMING: 509000 CPU: 1317.12, 0.00257494/step Wall: 1317.12, 0.00257494/step, 6.78856 hours remaining, 211.183594 MB of memory in use. ENERGY: 509000 597.4645 1796.6020 1744.8829 108.8527 -212416.1429 18397.5557 0.0000 0.0000 34500.8249 -155269.9602 299.2090 -189770.7851 -155178.6544 299.8589 170.1459 202.0677 561379.2637 1.3184 1.2803 PRESSURE: 510000 -81.8783 68.2802 56.7866 68.28 125.988 -38.0656 56.7864 -38.064 110.688 GPRESSURE: 510000 -48.0762 109.592 11.13 41.9251 200.293 -12.2124 38.514 -59.1663 96.4742 PRESSAVG: 510000 -31.6882 15.5846 25.7691 15.5845 46.1251 27.4983 25.7691 27.4984 -8.87659 GPRESSAVG: 510000 -31.7303 16.2102 25.6446 15.6545 46.0171 27.5371 25.6448 27.6925 -8.70086 TIMING: 510000 CPU: 1319.69, 0.00256279/step Wall: 1319.69, 0.00256279/step, 6.7558 hours remaining, 211.386719 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: 510000 590.8996 1769.6801 1741.0054 101.2926 -212645.1177 18339.2334 0.0000 0.0000 34431.9224 -155671.0841 298.6115 -190103.0066 -155575.2069 298.6187 51.5994 82.8968 560518.1789 1.8535 1.8620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 510000 WRITING COORDINATES TO DCD FILE MD.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 145.163 -142.021 118.281 -142.021 -5.48798 189.839 118.282 189.841 78.9902 GPRESSURE: 511000 82.846 -126.798 126.234 -127.422 38.4347 226.974 38.7427 180.351 189.797 PRESSAVG: 511000 -0.285307 3.47079 15.6182 3.47082 21.8316 13.9644 15.6182 13.9644 -0.292618 GPRESSAVG: 511000 -0.388865 3.09149 15.2549 3.20564 21.7196 14.0284 15.9739 13.9434 -0.155553 TIMING: 511000 CPU: 1322.27, 0.00257974/step Wall: 1322.27, 0.00257974/step, 6.79977 hours remaining, 211.386719 MB of memory in use. ENERGY: 511000 596.4696 1838.8472 1773.2901 108.1928 -212778.4264 18382.3374 0.0000 0.0000 34469.2133 -155610.0759 298.9349 -190079.2892 -155502.3008 298.4090 72.8885 103.6926 561348.5555 7.0846 7.0584 PRESSURE: 512000 -79.7922 -11.2656 142.948 -11.2662 -206.94 180.332 142.949 180.331 -21.8092 GPRESSURE: 512000 -44.2262 31.1019 85.2838 19.6243 -161.04 216.711 199.601 200.026 -4.83128 PRESSAVG: 512000 -33.224 8.47033 -8.90789 8.47035 -20.6813 14.5755 -8.9079 14.5755 50.4738 GPRESSAVG: 512000 -32.8765 8.33531 -9.25673 8.90088 -20.4392 14.2887 -9.0066 14.6489 50.1882 TIMING: 512000 CPU: 1324.82, 0.00255894/step Wall: 1324.82, 0.00255894/step, 6.74423 hours remaining, 211.386719 MB of memory in use. ENERGY: 512000 582.2130 1824.0898 1734.0955 94.6139 -212593.8191 18061.3588 0.0000 0.0000 34654.2858 -155643.1622 300.5399 -190297.4480 -155545.8533 298.3990 -102.8471 -70.0324 561304.5993 -1.1438 -1.0425 LDB: ============= START OF LOAD BALANCING ============== 1328.86 LDB: ============== END OF LOAD BALANCING =============== 1328.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1328.86 LDB: ============= START OF LOAD BALANCING ============== 1329.12 LDB: Largest compute 5787 load 0.021137 is 17.8% of average load 0.118833 LDB: Average compute 0.001340 is 1.1% of average load 0.118833 LDB: TIME 1329.12 LOAD: AVG 0.118833 MAX 0.167674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.16 MB LDB: TIME 1329.12 LOAD: AVG 0.118833 MAX 0.167674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.164 MB LDB: TIME 1329.12 LOAD: AVG 0.118833 MAX 0.167674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.164 MB LDB: ============== END OF LOAD BALANCING =============== 1329.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1329.13 PRESSURE: 513000 27.6152 5.44493 -84.4856 5.4418 25.5773 174.16 -84.4861 174.159 173.863 GPRESSURE: 513000 115.702 -36.3672 -61.1204 127.701 -0.499778 220.381 -131.561 141.942 201.52 PRESSAVG: 513000 22.3222 -0.703696 5.42547 -0.703688 33.8631 12.0633 5.42552 12.0633 -49.4417 GPRESSAVG: 513000 22.534 -0.910034 5.80371 -0.37806 33.3458 12.1173 5.15093 12.1073 -49.1566 TIMING: 513000 CPU: 1327.41, 0.00258034/step Wall: 1327.41, 0.00258034/step, 6.7999 hours remaining, 212.210938 MB of memory in use. ENERGY: 513000 599.2345 1863.2978 1736.5947 120.0255 -212934.9693 18558.3151 0.0000 0.0000 34507.8832 -155549.6186 299.2703 -190057.5018 -155454.4581 298.7108 75.6853 105.5742 563098.6910 2.2478 2.2411 PRESSURE: 514000 67.6899 82.1727 -98.9438 82.1715 -29.9414 -26.9554 -98.9443 -26.9538 -67.2887 GPRESSURE: 514000 103.507 102.411 -59.4462 44.7336 29.8751 -18.4418 -66.4781 -78.218 -70.0254 PRESSAVG: 514000 -29.9488 40.185 -20.5418 40.185 26.1472 13.7652 -20.5418 13.7652 -7.6987 GPRESSAVG: 514000 -30.0613 40.6401 -20.558 39.8895 26.3554 14.2107 -19.9798 13.6045 -7.74521 TIMING: 514000 CPU: 1329.97, 0.00255987/step Wall: 1329.97, 0.00255987/step, 6.74527 hours remaining, 212.210938 MB of memory in use. ENERGY: 514000 600.6992 1777.0187 1721.9423 98.3361 -212457.1055 18220.6776 0.0000 0.0000 34130.4573 -155907.9742 295.9970 -190038.4315 -155820.9368 298.0214 -9.8467 21.1190 560113.9543 -3.8334 -3.8170 PRESSURE: 515000 1.00688 -34.9373 25.9872 -34.937 112.514 108.909 25.9864 108.908 -31.7381 GPRESSURE: 515000 26.2879 -38.3496 -53.4236 -60.6469 145.991 155.643 28.9231 -2.804 0.981031 PRESSAVG: 515000 36.1481 30.4323 -15.7802 30.4323 -10.0893 5.84045 -15.7802 5.84045 -20.381 GPRESSAVG: 515000 35.8413 30.3694 -15.9337 29.733 -9.77714 5.72591 -15.825 5.69078 -20.5329 TIMING: 515000 CPU: 1332.53, 0.00256668/step Wall: 1332.53, 0.00256668/step, 6.76248 hours remaining, 212.210938 MB of memory in use. ENERGY: 515000 624.1346 1787.8032 1727.1438 110.0496 -212770.3858 18461.6885 0.0000 0.0000 34469.5727 -155589.9933 298.9380 -190059.5660 -155501.2149 298.5187 27.2609 57.7534 559932.5263 1.8926 1.8438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 515000 WRITING COORDINATES TO DCD FILE MD.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 113.275 -52.2864 115.635 -52.2857 193.346 30.9049 115.635 30.9046 148.418 GPRESSURE: 516000 101.567 -13.7717 97.9845 -91.7978 220.804 51.2856 163.062 29.2482 222.144 PRESSAVG: 516000 26.4514 6.77284 -6.18232 6.77285 15.5411 -46.2979 -6.18229 -46.298 -35.6482 GPRESSAVG: 516000 26.2511 5.90032 -5.74854 7.68642 15.4086 -46.3619 -6.12082 -46.1787 -35.6403 TIMING: 516000 CPU: 1335.12, 0.00259117/step Wall: 1335.12, 0.00259117/step, 6.8263 hours remaining, 212.335938 MB of memory in use. ENERGY: 516000 564.2501 1769.2285 1742.0994 89.9636 -212486.8773 18259.9043 0.0000 0.0000 34339.4256 -155722.0056 297.8093 -190061.4313 -155627.3567 298.0837 151.6796 181.5050 560235.5958 2.1148 2.0065 LDB: ============= START OF LOAD BALANCING ============== 1339.16 LDB: ============== END OF LOAD BALANCING =============== 1339.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1339.16 LDB: ============= START OF LOAD BALANCING ============== 1339.42 LDB: Largest compute 5787 load 0.022255 is 18.7% of average load 0.118967 LDB: Average compute 0.001343 is 1.1% of average load 0.118967 LDB: TIME 1339.42 LOAD: AVG 0.118967 MAX 0.164509 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.168 MB LDB: TIME 1339.42 LOAD: AVG 0.118967 MAX 0.164509 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.238 MB LDB: TIME 1339.42 LOAD: AVG 0.118967 MAX 0.164509 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1339.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1339.43 PRESSURE: 517000 -225.135 29.1639 -82.468 29.1632 -151.857 42.2171 -82.4685 42.218 -100.775 GPRESSURE: 517000 -190.472 61.9499 -64.9117 4.85034 -110.684 81.9158 -111.674 28.1143 -81.077 PRESSAVG: 517000 18.2265 -16.5743 11.6504 -16.5743 -15.8312 3.65341 11.6504 3.65342 -8.82051 GPRESSAVG: 517000 18.1714 -16.1111 11.3593 -17.1786 -15.6572 3.70968 11.2936 3.55393 -8.79996 TIMING: 517000 CPU: 1337.69, 0.0025719/step Wall: 1337.69, 0.0025719/step, 6.77482 hours remaining, 211.296875 MB of memory in use. ENERGY: 517000 562.7837 1810.4744 1732.4731 108.9274 -212323.4585 17951.9320 0.0000 0.0000 34364.2172 -155792.6507 298.0243 -190156.8679 -155693.6960 298.0640 -159.2556 -127.4110 561788.5899 -2.1417 -2.0953 PRESSURE: 518000 -214.35 82.5188 -42.7538 82.5195 -111.343 10.611 -42.754 10.6111 -276.186 GPRESSURE: 518000 -167.265 166.59 -131.489 -10.2988 -88.056 -72.5728 -27.4627 87.855 -242.459 PRESSAVG: 518000 -10.3181 -1.16896 -18.1201 -1.16902 0.716885 -26.6061 -18.1201 -26.6061 0.549329 GPRESSAVG: 518000 -10.2078 -0.640013 -18.4062 -1.32523 0.58444 -26.4384 -17.652 -26.3347 0.469768 TIMING: 518000 CPU: 1340.25, 0.00255491/step Wall: 1340.25, 0.00255491/step, 6.72934 hours remaining, 211.500000 MB of memory in use. ENERGY: 518000 574.1087 1744.3923 1740.3099 108.3391 -212630.9864 17999.7376 0.0000 0.0000 34482.9588 -155981.1399 299.0541 -190464.0988 -155879.6737 297.9849 -200.6261 -165.9265 560400.0602 -3.0173 -3.0512 PRESSURE: 519000 17.968 -76.4332 29.226 -76.4321 170.147 109.513 29.2254 109.513 266.12 GPRESSURE: 519000 53.7838 -23.2646 46.2079 -134.478 226.486 154.096 75.0294 83.6308 271.786 PRESSAVG: 519000 -3.17831 -6.59637 -13.5631 -6.59635 26.4888 26.3866 -13.5632 26.3865 -9.20787 GPRESSAVG: 519000 -3.25586 -6.85701 -13.1447 -6.44638 26.446 25.8752 -13.7142 26.3708 -9.01579 TIMING: 519000 CPU: 1342.81, 0.00256046/step Wall: 1342.81, 0.00256046/step, 6.74325 hours remaining, 211.500000 MB of memory in use. ENERGY: 519000 574.0323 1796.6190 1718.2078 95.6348 -213047.6390 18647.3949 0.0000 0.0000 34344.2157 -155871.5346 297.8508 -190215.7503 -155772.6873 297.8199 151.4118 184.0188 560258.6291 4.7009 4.7248 PRESSURE: 520000 9.40505 -106.331 23.3586 -106.331 237.116 50.8445 23.3587 50.8443 -71.5479 GPRESSURE: 520000 15.8605 -125.705 48.4515 -72.3758 254.865 89.6893 65.5744 66.1965 -3.37304 PRESSAVG: 520000 -10.5724 9.47228 16.4595 9.47228 6.4341 -2.08436 16.4595 -2.08433 4.68066 GPRESSAVG: 520000 -10.5988 9.41139 16.166 9.58923 6.43407 -1.72393 16.5185 -2.23039 4.72967 TIMING: 520000 CPU: 1345.37, 0.00255713/step Wall: 1345.37, 0.00255713/step, 6.73377 hours remaining, 211.500000 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: 520000 591.5240 1739.1549 1723.0548 102.0851 -212753.7168 18477.5341 0.0000 0.0000 34528.4356 -155591.9283 299.4485 -190120.3639 -155499.3617 298.4971 58.3243 89.1175 560077.5121 0.1808 0.1883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 520000 WRITING COORDINATES TO DCD FILE MD.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 ============== 1349.47 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1349.47 LDB: =============== DONE WITH MIGRATION ================ 1349.47 LDB: ============= START OF LOAD BALANCING ============== 1349.73 LDB: Largest compute 5787 load 0.021770 is 18.3% of average load 0.118964 LDB: Average compute 0.001337 is 1.1% of average load 0.118964 LDB: TIME 1349.73 LOAD: AVG 0.118964 MAX 0.167344 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 1349.73 LOAD: AVG 0.118964 MAX 0.167344 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: TIME 1349.73 LOAD: AVG 0.118964 MAX 0.167344 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1349.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1349.74 PRESSURE: 521000 -47.0798 -15.4675 22.8471 -15.4662 -40.0743 -18.5777 22.848 -18.5784 -196.824 GPRESSURE: 521000 -15.1545 9.98259 -5.48539 -22.4716 -2.1294 46.6888 42.0089 -40.9101 -177.99 PRESSAVG: 521000 27.176 27.9952 12.4488 27.9952 -4.40715 -8.79413 12.4488 -8.79412 -16.9155 GPRESSAVG: 521000 27.3599 27.821 13.0679 28.2054 -4.67494 -8.78789 12.3576 -8.38962 -16.9799 TIMING: 521000 CPU: 1348.01, 0.00264485/step Wall: 1348.01, 0.00264485/step, 6.96405 hours remaining, 211.234375 MB of memory in use. ENERGY: 521000 596.5444 1790.9980 1748.1247 104.6885 -212323.7526 18073.6355 0.0000 0.0000 34598.1073 -155411.6542 300.0527 -190009.7615 -155321.8032 298.7976 -94.6594 -65.0912 560819.3245 1.9511 1.9017 PRESSURE: 522000 -99.5418 -128.175 -3.21746 -128.175 -3.37885 1.50257 -3.21699 1.50253 -102.508 GPRESSURE: 522000 -84.4234 -158.589 -6.09881 -84.9056 48.7097 13.0414 -10.1048 -70.0569 -70.7075 PRESSAVG: 522000 24.1404 6.96711 16.9712 6.96708 -6.04939 -6.66751 16.9712 -6.66756 -10.0206 GPRESSAVG: 522000 24.2296 6.51614 16.3127 7.07148 -6.02362 -6.95489 16.8227 -7.01325 -10.2472 TIMING: 522000 CPU: 1350.57, 0.00256224/step Wall: 1350.57, 0.00256224/step, 6.74582 hours remaining, 211.437500 MB of memory in use. ENERGY: 522000 581.3625 1786.2593 1750.8111 97.1050 -212253.8419 18123.6337 0.0000 0.0000 34437.5435 -155477.1268 298.6602 -189914.6702 -155380.3500 298.6625 -68.4761 -35.4737 562306.0592 2.6901 2.6529 PRESSURE: 523000 -1.99618 170.011 262.66 170.01 -50.3417 -108.834 262.66 -108.834 109.17 GPRESSURE: 523000 1.54816 162.638 254.838 120.139 36.5798 -174.085 256.823 -60.7724 118.774 PRESSAVG: 523000 7.35169 16.729 -15.604 16.729 -27.1454 -7.5003 -15.604 -7.5003 26.7597 GPRESSAVG: 523000 6.98677 17.2937 -15.4815 16.2458 -27.2129 -7.47163 -14.8539 -7.63518 27.2269 TIMING: 523000 CPU: 1353.13, 0.00255898/step Wall: 1353.13, 0.00255898/step, 6.73651 hours remaining, 211.437500 MB of memory in use. ENERGY: 523000 576.1780 1747.1217 1748.1863 93.8807 -212576.5230 18297.5066 0.0000 0.0000 34649.8461 -155463.8035 300.5014 -190113.6497 -155361.3271 298.7218 18.9440 52.3005 562174.4057 2.3220 2.3336 PRESSURE: 524000 -33.979 -32.2214 -51.3941 -32.2222 238.651 -93.0721 -51.3944 -93.0711 -6.53704 GPRESSURE: 524000 -33.7493 -77.9728 -129.252 -13.3391 268.395 -79.5876 54.4472 -88.6676 53.7065 PRESSAVG: 524000 -25.608 7.70269 31.2275 7.70267 -3.66163 15.3082 31.2275 15.3082 34.6334 GPRESSAVG: 524000 -25.5517 7.21223 31.4559 7.38127 -3.80836 15.8193 30.7772 15.1831 34.5604 TIMING: 524000 CPU: 1355.69, 0.00255894/step Wall: 1355.69, 0.00255894/step, 6.7357 hours remaining, 211.437500 MB of memory in use. ENERGY: 524000 581.0544 1798.5815 1746.3522 107.0711 -212018.8395 18236.6401 0.0000 0.0000 34450.7354 -155098.4047 298.7746 -189549.1401 -155006.2930 299.5883 66.0449 96.1175 561929.9541 1.7879 1.7335 LDB: ============= START OF LOAD BALANCING ============== 1359.73 LDB: ============== END OF LOAD BALANCING =============== 1359.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1359.73 LDB: ============= START OF LOAD BALANCING ============== 1359.99 LDB: Largest compute 5787 load 0.020184 is 17.0% of average load 0.118946 LDB: Average compute 0.001340 is 1.1% of average load 0.118946 LDB: TIME 1359.99 LOAD: AVG 0.118946 MAX 0.165098 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.234 MB LDB: TIME 1359.99 LOAD: AVG 0.118946 MAX 0.165098 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.438 MB LDB: TIME 1359.99 LOAD: AVG 0.118946 MAX 0.165098 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.438 MB LDB: ============== END OF LOAD BALANCING =============== 1359.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1360 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 525000 WRITING COORDINATES TO RESTART FILE AT STEP 525000 FINISHED WRITING RESTART COORDINATES PRESSURE: 525000 55.9691 -19.7963 33.8646 -19.796 -12.0108 61.9699 33.8644 61.97 -23.6057 GPRESSURE: 525000 27.724 -31.0605 78.7714 -26.868 11.7048 18.6967 14.936 -11.3279 63.1834 PRESSAVG: 525000 4.01154 20.4028 16.4696 20.4028 15.7851 24.3258 16.4697 24.3258 -28.7462 GPRESSAVG: 525000 4.29931 20.6281 16.1735 20.5267 15.8308 23.7429 16.5633 24.528 -29.1149 TIMING: 525000 CPU: 1358.28, 0.00258905/step Wall: 1358.28, 0.00258905/step, 6.81425 hours remaining, 211.300781 MB of memory in use. ENERGY: 525000 586.5282 1779.3732 1711.3839 85.1920 -212098.1450 18233.3772 0.0000 0.0000 34424.2483 -155278.0422 298.5449 -189702.2905 -155190.1020 299.7902 6.7842 34.2041 561470.8202 -2.9832 -2.9949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 525000 WRITING VELOCITIES TO RESTART FILE AT STEP 525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 526000 -24.1816 -79.6567 17.6935 -79.6561 58.8131 40.4087 17.6927 40.4084 -44.2629 GPRESSURE: 526000 7.9346 -3.86 -17.0229 -155.721 84.6972 41.5668 -20.5948 21.1949 -11.3196 PRESSAVG: 526000 -10.8705 6.49462 -4.2356 6.49465 19.5991 -3.17831 -4.2356 -3.17829 -4.95816 GPRESSAVG: 526000 -11.1653 6.1516 -4.08481 6.77707 19.5816 -2.732 -4.46843 -3.49865 -4.92655 TIMING: 526000 CPU: 1360.84, 0.00256365/step Wall: 1360.84, 0.00256365/step, 6.74668 hours remaining, 211.300781 MB of memory in use. ENERGY: 526000 633.7177 1793.8720 1749.8217 90.4714 -212012.6105 18261.9842 0.0000 0.0000 34720.2697 -154762.4739 301.1122 -189482.7435 -154666.8031 299.5516 -3.2104 27.1041 561422.3671 1.2568 1.1632 PRESSURE: 527000 183.831 -4.76163 93.3714 -4.76145 125.833 201.359 93.371 201.359 14.018 GPRESSURE: 527000 233.741 -42.7199 136.857 -48.3029 183.915 98.611 33.7458 261.396 -9.78436 PRESSAVG: 527000 -5.88669 -18.4243 23.6579 -18.4243 18.5776 -15.4757 23.6579 -15.4758 -2.34247 GPRESSAVG: 527000 -5.85701 -18.1901 23.9079 -18.6707 18.75 -15.6594 23.4762 -15.5895 -2.43745 TIMING: 527000 CPU: 1363.4, 0.00255572/step Wall: 1363.4, 0.00255572/step, 6.7251 hours remaining, 211.300781 MB of memory in use. ENERGY: 527000 599.4538 1804.2412 1730.9091 106.4471 -211847.1622 18229.4511 0.0000 0.0000 34565.7636 -154810.8963 299.7722 -189376.6599 -154719.3685 300.5883 107.8940 135.9573 561340.8751 3.4495 3.4852 PRESSURE: 528000 -121.587 64.4518 92.9625 64.4517 -203.007 -36.8842 92.962 -36.8852 -213.414 GPRESSURE: 528000 -181.121 113.348 53.2653 -41.3465 -121.625 -78.699 50.5231 -3.07805 -129.562 PRESSAVG: 528000 24.4873 8.93158 -27.9409 8.93158 -5.72799 36.7148 -27.9409 36.7148 -4.5905 GPRESSAVG: 528000 24.4859 9.46499 -28.1408 9.00204 -5.95731 36.4541 -27.6392 37.2749 -4.23456 TIMING: 528000 CPU: 1365.96, 0.00255624/step Wall: 1365.96, 0.00255624/step, 6.72576 hours remaining, 211.300781 MB of memory in use. ENERGY: 528000 596.0229 1813.4879 1710.9209 104.0779 -211897.9493 18004.6334 0.0000 0.0000 34538.2932 -155130.5132 299.5340 -189668.8063 -155033.5948 300.8694 -179.3361 -144.1026 561574.7976 4.7229 4.7647 LDB: ============= START OF LOAD BALANCING ============== 1369.99 LDB: ============== END OF LOAD BALANCING =============== 1369.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1369.99 LDB: ============= START OF LOAD BALANCING ============== 1370.25 LDB: Largest compute 5787 load 0.020568 is 17.3% of average load 0.118988 LDB: Average compute 0.001339 is 1.1% of average load 0.118988 LDB: TIME 1370.25 LOAD: AVG 0.118988 MAX 0.16452 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.754 MB LDB: TIME 1370.25 LOAD: AVG 0.118988 MAX 0.16452 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: TIME 1370.25 LOAD: AVG 0.118988 MAX 0.16452 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1370.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1370.26 PRESSURE: 529000 -98.2252 -11.5704 -62.3634 -11.57 30.3667 79.4508 -62.362 79.4497 -273.913 GPRESSURE: 529000 -79.6015 -36.2829 -113.986 69.5294 84.427 30.4691 -0.685565 143.037 -247.797 PRESSAVG: 529000 9.73649 -3.72462 11.1381 -3.72463 -13.659 -5.53463 11.1381 -5.53461 13.0323 GPRESSAVG: 529000 9.78846 -3.83752 11.3235 -3.82584 -13.758 -5.47884 11.1436 -5.8333 13.1198 TIMING: 529000 CPU: 1368.53, 0.00257199/step Wall: 1368.53, 0.00257199/step, 6.76647 hours remaining, 211.812500 MB of memory in use. ENERGY: 529000 615.7689 1830.0163 1748.0179 108.6936 -212090.7508 18072.1448 0.0000 0.0000 34365.8740 -155350.2352 298.0387 -189716.1092 -155255.4204 299.2511 -113.9237 -80.9904 561637.0755 3.0366 3.0501 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 530000 WRITING COORDINATES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART COORDINATES PRESSURE: 530000 -170.345 -61.3748 60.8116 -61.3753 -212.05 -75.6368 60.812 -75.6382 -229.239 GPRESSURE: 530000 -162.808 -131.411 60.2588 -52.7533 -146.954 -144.287 91.5503 -97.5672 -199.431 PRESSAVG: 530000 -5.52211 15.4685 -27.4104 15.4684 20.8085 16.6807 -27.4104 16.6806 5.73436 GPRESSAVG: 530000 -5.59182 14.7526 -27.5357 15.8474 20.6167 16.5662 -27.3578 16.7136 5.86209 TIMING: 530000 CPU: 1372.53, 0.00400356/step Wall: 1372.53, 0.00400356/step, 10.5316 hours remaining, 211.812500 MB of memory 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 600.9448 1789.0989 1728.1255 93.6087 -212072.4896 17983.9803 0.0000 0.0000 34344.2198 -155532.5117 297.8509 -189876.7315 -155445.1269 298.9066 -203.8777 -169.7312 562014.3244 7.0069 6.9623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 530000 WRITING VELOCITIES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 531000 -186.925 58.6812 -21.9941 58.6813 136.518 176.621 -21.9947 176.622 -76.7879 GPRESSURE: 531000 -186.505 15.4642 -35.6232 33.6127 178.155 155.163 -6.17352 201.902 -37.498 PRESSAVG: 531000 2.06771 -2.96229 -6.93276 -2.96231 -17.5242 -10.8885 -6.93282 -10.8886 24.0269 GPRESSAVG: 531000 1.92228 -2.51462 -7.11377 -3.54231 -17.0949 -10.8218 -7.35801 -10.7753 23.7505 TIMING: 531000 CPU: 1375.43, 0.00290029/step Wall: 1375.43, 0.00290029/step, 7.62857 hours remaining, 211.812500 MB of memory in use. ENERGY: 531000 553.4651 1767.7553 1740.0389 108.0594 -212806.1427 18273.7564 0.0000 0.0000 34414.1044 -155948.9632 298.4570 -190363.0676 -155856.0586 298.1029 -42.3983 -15.2829 560368.6363 2.8568 2.8593 PRESSURE: 532000 58.9158 -182.433 50.172 -182.433 232.057 150.816 50.1727 150.816 106.571 GPRESSURE: 532000 84.5896 -172.742 15.2446 -164.936 253.151 160.523 71.662 146.033 141.895 PRESSAVG: 532000 -72.5788 5.79285 47.3781 5.79286 44.5708 20.0812 47.3781 20.0812 23.4132 GPRESSAVG: 532000 -72.5794 5.87055 47.0252 5.96812 44.4373 19.9563 47.6606 20.2349 23.5324 TIMING: 532000 CPU: 1377.99, 0.00255929/step Wall: 1377.99, 0.00255929/step, 6.73094 hours remaining, 211.812500 MB of memory in use. ENERGY: 532000 591.3873 1773.9025 1749.4371 104.6362 -212584.3862 18502.9735 0.0000 0.0000 34280.7381 -155581.3116 297.3003 -189862.0497 -155482.8255 298.0900 132.5148 159.8788 560827.3621 -1.5316 -1.5366 LDB: ============= START OF LOAD BALANCING ============== 1382.02 LDB: ============== END OF LOAD BALANCING =============== 1382.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1382.03 LDB: ============= START OF LOAD BALANCING ============== 1382.28 LDB: Largest compute 5787 load 0.020067 is 16.9% of average load 0.118995 LDB: Average compute 0.001342 is 1.1% of average load 0.118995 LDB: TIME 1382.29 LOAD: AVG 0.118995 MAX 0.165472 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.074 MB LDB: TIME 1382.29 LOAD: AVG 0.118995 MAX 0.165472 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.074 MB LDB: TIME 1382.29 LOAD: AVG 0.118995 MAX 0.165472 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.074 MB LDB: ============== END OF LOAD BALANCING =============== 1382.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1382.29 PRESSURE: 533000 -306.501 -38.021 46.323 -38.0214 -238.144 119.096 46.3208 119.095 -266.219 GPRESSURE: 533000 -272.452 -36.5447 76.6814 -40.7376 -221.702 114.16 31.9907 70.6709 -211.73 PRESSAVG: 533000 14.0419 18.0927 -19.6834 18.0927 0.0243692 2.41525 -19.6834 2.41521 -5.95067 GPRESSAVG: 533000 14.0508 18.4388 -19.5574 17.9065 0.0207653 2.35281 -19.3724 2.24157 -6.07643 TIMING: 533000 CPU: 1380.56, 0.00257032/step Wall: 1380.56, 0.00257032/step, 6.75923 hours remaining, 209.960938 MB of memory in use. ENERGY: 533000 578.6723 1817.6883 1734.9068 101.6914 -212078.8332 17897.9724 0.0000 0.0000 34236.3513 -155711.5507 296.9154 -189947.9020 -155617.6770 298.0896 -270.2879 -235.2949 563582.2783 2.7052 2.6651 PRESSURE: 534000 349.449 -31.2034 96.2652 -31.2034 376.709 44.1438 96.2647 44.144 228.297 GPRESSURE: 534000 401.967 -32.2054 141.599 -34.6361 361.845 21.9687 53.881 -1.56487 292.288 PRESSAVG: 534000 7.8039 -6.54293 19.7046 -6.54297 2.90162 2.96442 19.7046 2.96446 17.6527 GPRESSAVG: 534000 7.93385 -7.11503 19.4287 -6.29947 2.71308 2.92356 19.4478 3.18083 17.7428 TIMING: 534000 CPU: 1383.12, 0.00255359/step Wall: 1383.12, 0.00255359/step, 6.71451 hours remaining, 209.960938 MB of memory in use. ENERGY: 534000 575.0754 1768.7531 1722.3858 103.0101 -213270.0792 18928.9875 0.0000 0.0000 34324.6974 -155847.1698 297.6816 -190171.8672 -155753.4433 297.3561 318.1513 352.0332 560306.3149 9.4528 9.4632 PRESSURE: 535000 -157.062 8.56227 -0.201191 8.56241 -29.0838 213.672 -0.200146 213.672 46.3813 GPRESSURE: 535000 -165.298 -51.1311 62.8296 23.5213 35.7684 224.903 6.82226 223.832 92.9131 PRESSAVG: 535000 -11.384 7.09836 27.9985 7.09837 17.0302 11.5581 27.9985 11.5581 15.0577 GPRESSAVG: 535000 -11.2953 7.01521 27.8753 7.431 17.2702 11.4709 28.1417 11.4947 14.9198 TIMING: 535000 CPU: 1385.67, 0.00255645/step Wall: 1385.67, 0.00255645/step, 6.72132 hours remaining, 209.960938 MB of memory in use. ENERGY: 535000 598.4223 1776.8707 1741.9864 99.7890 -212279.5931 18149.3469 0.0000 0.0000 34152.5731 -155760.6047 296.1888 -189913.1778 -155658.8504 298.2496 -46.5881 -12.2054 560834.8159 6.9013 6.9649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 535000 WRITING COORDINATES TO DCD FILE MD.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 -230.663 8.94252 32.001 8.94373 -204.36 27.9322 32.0002 27.9312 164.713 GPRESSURE: 536000 -147.494 -18.6472 38.7178 16.0717 -211.513 71.548 -33.1303 -27.7952 185.744 PRESSAVG: 536000 -0.598427 -3.80572 -17.3346 -3.80574 -20.6148 33.2985 -17.3346 33.2985 24.464 GPRESSAVG: 536000 -0.452963 -4.29786 -17.2721 -3.57727 -20.5799 33.218 -17.7004 33.1695 24.6005 TIMING: 536000 CPU: 1388.3, 0.0026255/step Wall: 1388.3, 0.0026255/step, 6.90215 hours remaining, 209.960938 MB of memory in use. ENERGY: 536000 603.8258 1777.0113 1745.3388 104.2451 -212704.1077 18206.3372 0.0000 0.0000 34508.6067 -155758.7429 299.2765 -190267.3496 -155667.3384 297.7687 -90.1032 -57.7543 561234.8613 1.0836 1.1892 LDB: ============= START OF LOAD BALANCING ============== 1392.33 LDB: ============== END OF LOAD BALANCING =============== 1392.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1392.33 LDB: ============= START OF LOAD BALANCING ============== 1392.59 LDB: Largest compute 5787 load 0.021195 is 17.8% of average load 0.119031 LDB: Average compute 0.001344 is 1.1% of average load 0.119031 LDB: TIME 1392.59 LOAD: AVG 0.119031 MAX 0.164227 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.527 MB LDB: TIME 1392.59 LOAD: AVG 0.119031 MAX 0.164227 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.527 MB LDB: TIME 1392.59 LOAD: AVG 0.119031 MAX 0.164227 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1392.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1392.6 PRESSURE: 537000 157.383 57.004 -114.005 57.0052 142.364 89.0109 -114.005 89.0105 216.664 GPRESSURE: 537000 178.279 19.1898 -216.71 86.3573 212.395 115.763 -105.003 49.478 213.973 PRESSAVG: 537000 -3.0791 -27.5198 -19.7219 -27.5198 -6.50663 2.46957 -19.7219 2.46959 17.9632 GPRESSAVG: 537000 -2.72421 -27.1524 -19.3437 -27.9483 -6.66528 2.43376 -19.5179 2.86857 17.8051 TIMING: 537000 CPU: 1390.87, 0.00257405/step Wall: 1390.87, 0.00257405/step, 6.76619 hours remaining, 212.003906 MB of memory in use. ENERGY: 537000 576.0859 1784.8846 1739.1416 103.9127 -212292.9907 18316.2027 0.0000 0.0000 34290.2599 -155482.5034 297.3829 -189772.7633 -155398.7917 298.2060 172.1370 201.5492 561143.4562 2.7925 2.8052 PRESSURE: 538000 201.434 70.3126 95.4933 70.3125 -27.903 -171.487 95.4938 -171.489 136.685 GPRESSURE: 538000 286.905 20.7218 19.0693 82.9072 -45.3432 -55.7904 144.515 -170.74 166.848 PRESSAVG: 538000 -7.1502 6.01352 -23.0564 6.01355 5.54311 -13.5975 -23.0565 -13.5974 4.92968 GPRESSAVG: 538000 -7.36449 5.59369 -23.1697 6.17366 5.40026 -13.6796 -22.9041 -13.6766 4.98619 TIMING: 538000 CPU: 1393.43, 0.00256129/step Wall: 1393.43, 0.00256129/step, 6.73192 hours remaining, 212.015625 MB of memory in use. ENERGY: 538000 561.1430 1772.1584 1708.3211 104.6538 -212500.8184 18449.0743 0.0000 0.0000 34555.9572 -155349.5107 299.6872 -189905.4679 -155258.8308 299.1368 103.4053 136.1364 560757.9411 1.1075 1.0073 PRESSURE: 539000 -120.17 -38.8011 24.9846 -38.8015 51.7928 50.4248 24.986 50.4245 -2.77112 GPRESSURE: 539000 -108.352 37.6499 44.8973 -31.8194 53.8228 19.8341 86.2954 39.2118 76.5886 PRESSAVG: 539000 -20.5335 -16.5349 17.1584 -16.5349 7.61366 19.2128 17.1584 19.2128 21.7696 GPRESSAVG: 539000 -20.9062 -16.2528 17.2967 -17.011 7.71135 19.3641 17.0049 19.4445 21.9873 TIMING: 539000 CPU: 1395.99, 0.00255729/step Wall: 1395.99, 0.00255729/step, 6.72071 hours remaining, 212.015625 MB of memory in use. ENERGY: 539000 617.2173 1800.8310 1733.2052 110.0900 -212410.8635 18271.9259 0.0000 0.0000 34461.2352 -155416.3588 298.8657 -189877.5940 -155323.7310 299.1640 -23.7160 7.3530 561481.5753 2.9499 2.9308 PRESSURE: 540000 -131.778 206.33 111.649 206.33 -329.709 90.8343 111.649 90.8355 56.7541 GPRESSURE: 540000 -75.817 216.842 106.821 164.716 -318.019 54.4891 99.4142 27.5612 84.0186 PRESSAVG: 540000 8.09685 16.1646 38.2595 16.1646 8.62804 -25.4886 38.2595 -25.4886 1.08873 GPRESSAVG: 540000 8.31118 16.2367 38.2948 16.5515 8.63172 -25.7779 38.6572 -25.7307 0.670748 TIMING: 540000 CPU: 1398.55, 0.0025635/step Wall: 1398.55, 0.0025635/step, 6.73632 hours remaining, 212.015625 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: 540000 597.6628 1774.4072 1753.0354 109.1314 -212137.9742 18048.3675 0.0000 0.0000 34330.6682 -155524.7016 297.7334 -189855.3698 -155429.6916 298.5903 -134.9107 -103.2724 562919.7742 5.9379 5.8712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 540000 WRITING COORDINATES TO DCD FILE MD.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 ============== 1402.61 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1402.61 LDB: =============== DONE WITH MIGRATION ================ 1402.61 LDB: ============= START OF LOAD BALANCING ============== 1402.87 LDB: Largest compute 5787 load 0.021159 is 17.8% of average load 0.118909 LDB: Average compute 0.001342 is 1.1% of average load 0.118909 LDB: TIME 1402.87 LOAD: AVG 0.118909 MAX 0.165641 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.172 MB LDB: TIME 1402.87 LOAD: AVG 0.118909 MAX 0.165641 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.172 MB LDB: TIME 1402.87 LOAD: AVG 0.118909 MAX 0.165641 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1402.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1402.88 PRESSURE: 541000 -20.86 -17.2493 -143.67 -17.2476 136.713 -5.91039 -143.671 -5.91041 -194.244 GPRESSURE: 541000 16.1704 -56.3934 -119.826 -22.9691 144.866 11.005 -49.2965 -103.501 -139.156 PRESSAVG: 541000 33.8567 -3.22546 0.870261 -3.22547 2.66882 12.4923 0.870273 12.4923 -34.7095 GPRESSAVG: 541000 33.6829 -3.32988 0.569988 -3.4922 2.73773 12.3563 0.7254 12.3786 -34.6583 TIMING: 541000 CPU: 1401.15, 0.00259637/step Wall: 1401.15, 0.00259637/step, 6.82197 hours remaining, 212.648438 MB of memory in use. ENERGY: 541000 585.7766 1783.6356 1716.8130 98.3098 -212404.9834 18312.0434 0.0000 0.0000 34287.4772 -155620.9278 297.3588 -189908.4050 -155526.6677 298.2857 -26.1304 7.2934 562021.8717 0.6053 0.5875 PRESSURE: 542000 173.486 2.74714 28.8124 2.74666 -142.36 -164.988 28.8119 -164.986 -133.376 GPRESSURE: 542000 227.559 -37.4934 -42.3056 40.7371 -148.256 -32.7727 85.9957 -150.246 -93.6071 PRESSAVG: 542000 -0.888953 9.54873 0.714608 9.54873 2.79583 -28.5273 0.714637 -28.5273 -32.0969 GPRESSAVG: 542000 -0.828471 9.27152 0.442299 10.1786 2.70496 -28.4927 0.509715 -28.4184 -31.963 TIMING: 542000 CPU: 1403.71, 0.00255565/step Wall: 1403.71, 0.00255565/step, 6.71425 hours remaining, 212.648438 MB of memory in use. ENERGY: 542000 600.6038 1784.4290 1744.3169 107.3376 -212582.2985 18304.5636 0.0000 0.0000 34507.9402 -155533.1074 299.2708 -190041.0475 -155438.0976 298.3333 -34.0830 -4.7679 563348.1386 -10.0633 -10.0288 PRESSURE: 543000 304.176 16.2824 -61.6888 16.2825 -71.5772 200.928 -61.6884 200.928 -79.4436 GPRESSURE: 543000 341.308 -30.4669 -76.9735 39.8478 -28.2872 207.284 26.0581 223.893 -61.7936 PRESSAVG: 543000 -41.0359 1.53952 -5.64841 1.53954 -13.7454 10.5243 -5.6484 10.5243 60.2295 GPRESSAVG: 543000 -41.1331 1.8915 -5.26036 1.43035 -13.7323 10.6158 -6.01202 10.4983 60.5539 TIMING: 543000 CPU: 1406.26, 0.00255481/step Wall: 1406.26, 0.00255481/step, 6.71133 hours remaining, 212.648438 MB of memory in use. ENERGY: 543000 610.9621 1801.4886 1744.5258 100.0143 -212173.8102 18195.8023 0.0000 0.0000 34417.1254 -155303.8916 298.4832 -189721.0171 -155210.3749 299.4342 51.0519 83.7424 562389.7267 1.8161 1.8962 PRESSURE: 544000 -163.741 16.5913 -132.334 16.591 23.3668 -82.8101 -132.335 -82.8099 115.617 GPRESSURE: 544000 -86.6292 37.4726 -208.7 18.003 -4.26739 -67.2687 -60.3327 -64.5777 158.8 PRESSAVG: 544000 19.5445 15.4803 12.4652 15.4804 14.8134 10.782 12.4652 10.782 -19.43 GPRESSAVG: 544000 19.6612 15.1775 12.2539 15.2813 14.7697 10.601 13.0487 11.0245 -19.5895 TIMING: 544000 CPU: 1408.81, 0.00254798/step Wall: 1408.81, 0.00254798/step, 6.6927 hours remaining, 212.648438 MB of memory in use. ENERGY: 544000 620.5296 1785.2990 1725.5811 86.2011 -212271.0312 18271.2126 0.0000 0.0000 34668.2876 -155113.9203 300.6614 -189782.2079 -155014.5042 299.8967 -8.2525 22.6344 562214.5265 4.9759 4.9471 LDB: ============= START OF LOAD BALANCING ============== 1412.84 LDB: ============== END OF LOAD BALANCING =============== 1412.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1412.85 LDB: ============= START OF LOAD BALANCING ============== 1413.1 LDB: Largest compute 5787 load 0.022558 is 19.0% of average load 0.118944 LDB: Average compute 0.001349 is 1.1% of average load 0.118944 LDB: TIME 1413.11 LOAD: AVG 0.118944 MAX 0.163974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.141 MB LDB: TIME 1413.11 LOAD: AVG 0.118944 MAX 0.163974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.211 MB LDB: TIME 1413.11 LOAD: AVG 0.118944 MAX 0.163974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.211 MB LDB: ============== END OF LOAD BALANCING =============== 1413.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1413.11 PRESSURE: 545000 -280.063 128.777 -169.552 128.777 31.1792 -155.417 -169.552 -155.417 -21.9142 GPRESSURE: 545000 -230.521 71.4688 -140.36 121.943 57.4613 -158.866 -50.3637 -129.619 -1.84438 PRESSAVG: 545000 23.2241 9.33829 4.60241 9.33829 -35.8329 0.12487 4.60244 0.124879 20.881 GPRESSAVG: 545000 23.0462 9.19491 5.06749 9.37232 -35.576 0.0451385 4.2703 -0.120867 20.904 TIMING: 545000 CPU: 1411.38, 0.00257419/step Wall: 1411.38, 0.00257419/step, 6.76082 hours remaining, 211.566406 MB of memory in use. ENERGY: 545000 568.8869 1772.6786 1742.7199 108.9607 -212598.8884 18172.3807 0.0000 0.0000 34743.0382 -155490.2234 301.3096 -190233.2615 -155392.2589 299.8028 -90.2661 -58.3014 561811.6910 2.7574 2.7914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 545000 WRITING COORDINATES TO DCD FILE MD.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 -29.4742 -36.1531 -83.8995 -36.1519 155.524 -119.274 -83.9005 -119.273 -99.27 GPRESSURE: 546000 10.4046 -85.7687 -131.287 31.0891 195.286 -132.835 -86.6882 -204.952 -91.0094 PRESSAVG: 546000 4.78513 8.00807 -23.1951 8.00808 23.63 -4.90636 -23.1951 -4.90634 -22.4761 GPRESSAVG: 546000 4.84902 8.36002 -23.1236 7.77564 23.5606 -4.69983 -23.3942 -5.11539 -22.2425 TIMING: 546000 CPU: 1413.96, 0.00257686/step Wall: 1413.96, 0.00257686/step, 6.76713 hours remaining, 211.566406 MB of memory in use. ENERGY: 546000 578.5037 1747.9194 1698.9848 109.0880 -212342.7348 18303.3787 0.0000 0.0000 34453.0050 -155451.8552 298.7943 -189904.8602 -155362.3435 299.0815 8.9266 38.2269 562664.3792 1.9797 2.0557 PRESSURE: 547000 -204.396 -67.4729 -109.374 -67.4739 -67.6846 -38.8067 -109.374 -38.8072 -164.04 GPRESSURE: 547000 -199.359 -102.99 -9.52599 -130.083 -34.0599 11.3766 -136.292 53.2458 -96.4827 PRESSAVG: 547000 3.97113 -9.09297 -12.4169 -9.09297 2.6986 17.3033 -12.4168 17.3033 -6.92597 GPRESSAVG: 547000 3.95061 -9.55065 -12.7314 -8.96862 2.69093 17.0974 -11.9171 17.1903 -7.0106 TIMING: 547000 CPU: 1416.52, 0.00256266/step Wall: 1416.52, 0.00256266/step, 6.72912 hours remaining, 211.566406 MB of memory in use. ENERGY: 547000 618.9020 1819.7858 1745.3640 108.3772 -211936.2854 18017.8330 0.0000 0.0000 34658.9182 -154967.1053 300.5801 -189626.0235 -154874.8866 299.5956 -145.3735 -109.9671 562577.7670 -0.0854 -0.1230 PRESSURE: 548000 -139.586 -72.7873 -1.25176 -72.7881 -23.8041 118.531 -1.25126 118.531 -254.721 GPRESSURE: 548000 -127.64 -111.904 35.6648 -70.4077 23.9155 194.654 -39.6829 77.4373 -212.307 PRESSAVG: 548000 -5.13089 -4.26379 4.49865 -4.26381 -5.66504 1.48223 4.49863 1.48223 -3.36468 GPRESSAVG: 548000 -5.18343 -4.04929 4.5875 -4.18128 -5.47082 1.80449 4.05422 1.28223 -3.47118 TIMING: 548000 CPU: 1419.08, 0.00255995/step Wall: 1419.08, 0.00255995/step, 6.7213 hours remaining, 211.566406 MB of memory in use. ENERGY: 548000 568.1594 1846.5593 1743.7834 103.8655 -211810.2972 17835.2676 0.0000 0.0000 34493.6918 -155218.9701 299.1472 -189712.6620 -155120.2020 300.1897 -139.3703 -105.3440 562073.1332 -4.7202 -4.7085 LDB: ============= START OF LOAD BALANCING ============== 1423.12 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1423.12 LDB: =============== DONE WITH MIGRATION ================ 1423.12 LDB: ============= START OF LOAD BALANCING ============== 1423.37 LDB: Largest compute 5787 load 0.021857 is 18.4% of average load 0.118921 LDB: Average compute 0.001343 is 1.1% of average load 0.118921 LDB: TIME 1423.38 LOAD: AVG 0.118921 MAX 0.161931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.73 MB LDB: TIME 1423.38 LOAD: AVG 0.118921 MAX 0.161931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: TIME 1423.38 LOAD: AVG 0.118921 MAX 0.161931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1423.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1423.38 PRESSURE: 549000 -146.615 -139.165 144.774 -139.166 238.417 139.8 144.774 139.798 -102.789 GPRESSURE: 549000 -82.3655 -76.109 246.728 -198.848 247.696 166.756 100.825 105.301 -73.4152 PRESSAVG: 549000 -19.005 24.3791 3.31506 24.3791 2.31943 -3.95605 3.31505 -3.95606 32.2887 GPRESSAVG: 549000 -19.1565 24.4363 3.32735 24.2513 2.43673 -4.40421 3.66897 -3.80894 32.2132 TIMING: 549000 CPU: 1421.66, 0.00257309/step Wall: 1421.66, 0.00257309/step, 6.75507 hours remaining, 211.953125 MB of memory in use. ENERGY: 549000 586.0663 1862.3278 1745.8367 96.1430 -212609.2931 18309.6318 0.0000 0.0000 34720.9686 -155288.3190 301.1182 -190009.2876 -155187.7548 300.0333 -3.6626 30.6384 560792.0455 5.2011 5.1645 PRESSURE: 550000 -1.70027 -31.6892 185.819 -31.6903 313.094 -49.3125 185.816 -49.31 -327.63 GPRESSURE: 550000 -44.5175 -50.8481 139.37 -48.383 332.853 -61.7839 132.19 -110.002 -211.18 PRESSAVG: 550000 7.0131 -14.6016 5.86215 -14.6016 -13.0896 14.6422 5.86221 14.6423 -5.32483 GPRESSAVG: 550000 6.84073 -14.6461 5.40139 -14.3642 -13.0037 14.8407 5.86215 14.5115 -5.29884 TIMING: 550000 CPU: 1424.22, 0.00256119/step Wall: 1424.22, 0.00256119/step, 6.72314 hours remaining, 212.152344 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: 550000 602.9039 1770.3933 1751.4440 96.5742 -212086.0388 18080.0920 0.0000 0.0000 34468.3669 -155316.2643 298.9276 -189784.6312 -155232.5628 299.5714 -5.4119 25.7188 562088.5777 -3.8004 -3.8206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 550000 WRITING VELOCITIES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 550000 WRITING COORDINATES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART COORDINATES PRESSURE: 551000 -185.85 -23.3937 78.1293 -23.394 167.496 -78.1888 78.1301 -78.1892 -176.05 GPRESSURE: 551000 -153.646 -94.4268 151.864 -33.5802 178.279 -115.618 93.0897 -16.2123 -121.096 PRESSAVG: 551000 37.9325 -4.02772 4.80448 -4.02775 15.2448 4.43782 4.80451 4.4378 -43.9577 GPRESSAVG: 551000 38.0245 -4.0728 4.89577 -4.06478 14.8586 4.61364 4.54716 4.70099 -44.0569 TIMING: 551000 CPU: 1426.84, 0.00262262/step Wall: 1426.84, 0.00262262/step, 6.88366 hours remaining, 212.152344 MB of memory in use. ENERGY: 551000 600.6427 1784.8931 1734.2514 97.2905 -211673.1192 18090.8480 0.0000 0.0000 34296.2721 -155068.9213 297.4351 -189365.1934 -154975.7474 299.9278 -64.8013 -32.1542 563924.3083 3.0732 2.9421 PRESSURE: 552000 -41.9776 57.7583 -34.0378 57.7593 -94.9766 80.605 -34.0368 80.6055 -112.949 GPRESSURE: 552000 10.507 80.3693 -70.506 11.2602 -111.029 46.7609 -75.3532 46.0871 -67.6657 PRESSAVG: 552000 -29.6189 21.6728 0.501726 21.6728 11.6128 -20.6508 0.501742 -20.6508 8.04827 GPRESSAVG: 552000 -29.5336 21.7582 0.262156 21.2299 11.8478 -20.4915 0.551494 -20.8038 7.86637 TIMING: 552000 CPU: 1429.4, 0.00255861/step Wall: 1429.4, 0.00255861/step, 6.71494 hours remaining, 212.152344 MB of memory in use. ENERGY: 552000 600.7783 1767.3054 1760.0456 105.5629 -211509.6292 18008.8023 0.0000 0.0000 34527.9005 -154739.2343 299.4439 -189267.1348 -154645.6945 300.4210 -83.3010 -56.0627 562657.1609 -3.3193 -3.2731 LDB: ============= START OF LOAD BALANCING ============== 1433.43 LDB: ============== END OF LOAD BALANCING =============== 1433.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1433.43 LDB: ============= START OF LOAD BALANCING ============== 1433.69 LDB: Largest compute 5787 load 0.023101 is 19.4% of average load 0.118962 LDB: Average compute 0.001342 is 1.1% of average load 0.118962 LDB: TIME 1433.69 LOAD: AVG 0.118962 MAX 0.162271 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.277 MB LDB: TIME 1433.69 LOAD: AVG 0.118962 MAX 0.162271 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.281 MB LDB: TIME 1433.69 LOAD: AVG 0.118962 MAX 0.162271 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1433.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1433.7 PRESSURE: 553000 -25.9127 -78.2019 -130.856 -78.2022 -78.4659 -59.7268 -130.856 -59.7272 88.5452 GPRESSURE: 553000 7.8191 -42.8216 -116.437 -190.574 -33.0908 -92.3517 -118.126 -69.3206 101.225 PRESSAVG: 553000 -23.8058 -23.4799 -3.79249 -23.4799 9.14966 -20.419 -3.79248 -20.4191 14.1562 GPRESSAVG: 553000 -23.6692 -23.5352 -3.41016 -23.5254 9.4171 -21.0302 -3.66742 -20.2455 13.9714 TIMING: 553000 CPU: 1431.97, 0.00257189/step Wall: 1431.97, 0.00257189/step, 6.74907 hours remaining, 213.042969 MB of memory in use. ENERGY: 553000 571.1840 1773.7415 1727.3148 97.8954 -212547.6094 18312.7728 0.0000 0.0000 34793.7727 -155270.9281 301.7496 -190064.7008 -155180.3867 299.9122 -5.2778 25.3177 561218.7622 -0.1667 -0.0936 PRESSURE: 554000 88.9835 97.2771 191.471 97.2778 -307.605 67.8176 191.471 67.8185 -6.16178 GPRESSURE: 554000 120.852 -32.2425 166.992 155.566 -234.82 50.1269 116.381 50.2053 -2.86092 PRESSAVG: 554000 -7.81785 -48.2172 15.509 -48.2173 -29.9125 -3.03088 15.509 -3.03086 41.3133 GPRESSAVG: 554000 -7.68013 -48.2804 15.4339 -48.3502 -30.1494 -3.06929 15.1721 -3.1661 41.7236 TIMING: 554000 CPU: 1434.53, 0.00255811/step Wall: 1434.53, 0.00255811/step, 6.7122 hours remaining, 213.113281 MB of memory in use. ENERGY: 554000 581.5219 1740.3605 1751.5486 103.4326 -211699.2653 17976.7364 0.0000 0.0000 34433.2244 -155112.4410 298.6228 -189545.6654 -155021.6557 299.2494 -74.9278 -38.9431 561789.6008 1.1943 1.2980 PRESSURE: 555000 -136.851 -196.642 -12.6022 -196.642 -32.9135 -78.3804 -12.6008 -78.3805 -124.12 GPRESSURE: 555000 -164.755 -125.933 -106.531 -179.601 -24.4063 -39.6041 4.63163 -50.6042 -34.1755 PRESSAVG: 555000 32.8339 -22.2769 -8.3142 -22.2769 -5.04567 -2.05988 -8.31419 -2.05984 -17.2428 GPRESSAVG: 555000 32.5442 -22.219 -8.4278 -22.1423 -5.03822 -1.80958 -7.81872 -2.18039 -17.2989 TIMING: 555000 CPU: 1437.1, 0.00257164/step Wall: 1437.1, 0.00257164/step, 6.74699 hours remaining, 213.113281 MB of memory in use. ENERGY: 555000 620.0512 1813.0532 1722.2121 109.4563 -211704.2623 17874.4944 0.0000 0.0000 34507.2859 -155057.7091 299.2651 -189564.9950 -154967.6939 299.8774 -97.9616 -74.4455 563159.9570 3.5152 3.4024 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.dcd AT STEP 555000 WRITING COORDINATES TO RESTART FILE AT STEP 555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 556000 65.4664 -99.8285 -24.4586 -99.8276 35.2854 25.5646 -24.4572 25.5636 73.8534 GPRESSURE: 556000 45.8681 -163.119 -8.66875 -111.99 112.393 77.6817 -34.7005 -64.3254 124.995 PRESSAVG: 556000 28.9064 -1.29897 8.27433 -1.29897 15.0593 -5.49129 8.27434 -5.49132 -31.9418 GPRESSAVG: 556000 28.8064 -1.21649 8.3661 -1.17468 15.1815 -5.19608 7.75419 -5.53455 -31.7975 TIMING: 556000 CPU: 1439.68, 0.00258033/step Wall: 1439.68, 0.00258033/step, 6.76908 hours remaining, 213.113281 MB of memory in use. ENERGY: 556000 625.2952 1743.9298 1736.6909 115.0272 -212337.8129 18152.8582 0.0000 0.0000 34503.4418 -155460.5698 299.2317 -189964.0116 -155362.7199 299.3487 58.2017 94.4187 559946.9605 4.0079 4.0635 LDB: ============= START OF LOAD BALANCING ============== 1443.71 LDB: ============== END OF LOAD BALANCING =============== 1443.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1443.71 LDB: ============= START OF LOAD BALANCING ============== 1443.97 LDB: Largest compute 5787 load 0.021729 is 18.3% of average load 0.118892 LDB: Average compute 0.001343 is 1.1% of average load 0.118892 LDB: TIME 1443.97 LOAD: AVG 0.118892 MAX 0.162617 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.531 MB LDB: TIME 1443.97 LOAD: AVG 0.118892 MAX 0.162617 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.738 MB LDB: TIME 1443.97 LOAD: AVG 0.118892 MAX 0.162617 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1443.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1443.98 PRESSURE: 557000 99.1752 151.741 -25.3305 151.74 72.6726 -79.8824 -25.3307 -79.8821 189.958 GPRESSURE: 557000 231.301 151.802 -34.1045 226.705 39.8871 -79.0756 -38.2032 -97.7729 196.475 PRESSAVG: 557000 29.04 22.3814 -13.7302 22.3814 2.47907 6.30695 -13.7302 6.30697 -29.6954 GPRESSAVG: 557000 29.2107 22.6245 -13.6054 22.1354 2.60605 6.09995 -13.1295 6.29088 -29.6239 TIMING: 557000 CPU: 1442.25, 0.0025712/step Wall: 1442.25, 0.0025712/step, 6.74439 hours remaining, 210.160156 MB of memory in use. ENERGY: 557000 611.0440 1766.0973 1761.3277 100.2052 -212774.2352 18555.6963 0.0000 0.0000 34652.5371 -155327.3276 300.5248 -189979.8647 -155232.1375 299.5548 120.6018 155.8878 562251.8074 0.6079 0.7309 PRESSURE: 558000 56.9157 -72.6695 -86.5229 -72.6693 45.2613 0.314309 -86.5237 0.31425 64.0462 GPRESSURE: 558000 91.5526 -81.2521 -42.2664 7.2144 74.2083 53.615 -136.221 -49.1855 94.7979 PRESSAVG: 558000 30.8801 13.6553 15.7848 13.6553 14.4756 -8.64965 15.7848 -8.64964 -45.0054 GPRESSAVG: 558000 30.8013 13.1968 15.4882 13.645 14.5164 -8.72496 15.7889 -8.83144 -44.8973 TIMING: 558000 CPU: 1444.81, 0.00255822/step Wall: 1444.81, 0.00255822/step, 6.70965 hours remaining, 210.160156 MB of memory in use. ENERGY: 558000 604.0831 1799.8954 1737.2201 89.3869 -212291.1147 18374.6822 0.0000 0.0000 34483.9952 -155201.8518 299.0631 -189685.8470 -155110.3957 299.7223 55.4078 86.8529 563022.6757 0.1168 0.1401 PRESSURE: 559000 -90.0038 -89.43 66.6001 -89.4309 20.3366 91.2746 66.5991 91.2733 176.067 GPRESSURE: 559000 -71.0849 -137.636 51.3987 -98.8813 103.15 54.442 45.8941 114.372 179.826 PRESSAVG: 559000 8.40549 -5.26571 11.8643 -5.2657 4.10198 -12.0022 11.8643 -12.0022 4.2433 GPRESSAVG: 559000 8.27744 -5.56712 12.0138 -4.98175 4.19004 -12.0172 11.9505 -12.2385 4.46704 TIMING: 559000 CPU: 1447.37, 0.00256391/step Wall: 1447.37, 0.00256391/step, 6.72387 hours remaining, 210.160156 MB of memory in use. ENERGY: 559000 618.6655 1858.8974 1748.8238 83.8596 -212105.6962 18189.0369 0.0000 0.0000 34586.4523 -155019.9606 299.9517 -189606.4130 -154934.5989 300.2631 35.4667 70.6303 560802.0837 5.5836 5.6448 PRESSURE: 560000 -19.3951 -22.1822 -53.2549 -22.1821 -60.1183 78.9328 -53.2553 78.9327 8.07875 GPRESSURE: 560000 -33.5269 -27.9955 -71.5557 81.7538 39.1377 50.3263 -67.7133 19.4227 31.0843 PRESSAVG: 560000 -47.4635 13.8125 12.1345 13.8125 -16.1551 9.31811 12.1345 9.31812 33.5398 GPRESSAVG: 560000 -47.1792 13.9207 12.2631 13.3835 -16.3818 9.62017 12.3395 9.23608 33.2922 TIMING: 560000 CPU: 1449.93, 0.00255781/step Wall: 1449.93, 0.00255781/step, 6.70713 hours remaining, 210.160156 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: 560000 608.3697 1735.3465 1755.9024 93.5133 -212288.5458 18225.8511 0.0000 0.0000 34360.2441 -155509.3188 297.9899 -189869.5629 -155417.8398 299.4660 -23.8115 12.2317 560013.4993 -10.0263 -10.0896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 560000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 1453.98 LDB: ============== END OF LOAD BALANCING =============== 1453.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1453.98 LDB: ============= START OF LOAD BALANCING ============== 1454.24 LDB: Largest compute 5787 load 0.023425 is 19.7% of average load 0.118933 LDB: Average compute 0.001342 is 1.1% of average load 0.118933 LDB: TIME 1454.25 LOAD: AVG 0.118933 MAX 0.164332 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.184 MB LDB: TIME 1454.25 LOAD: AVG 0.118933 MAX 0.164332 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.184 MB LDB: TIME 1454.25 LOAD: AVG 0.118933 MAX 0.164332 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1454.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1454.25 PRESSURE: 561000 -92.0404 -43.1033 41.3572 -43.1028 -72.0728 -77.2504 41.3575 -77.2514 9.46323 GPRESSURE: 561000 -61.9841 -35.1458 18.8384 -2.62195 -64.9563 -78.7499 102.655 -112.476 57.9545 PRESSAVG: 561000 3.3462 18.5153 -23.5376 18.5153 14.8464 17.715 -23.5376 17.715 -23.3968 GPRESSAVG: 561000 3.36965 18.4327 -24.0564 18.4896 15.0815 18.0133 -23.5398 17.7526 -23.4019 TIMING: 561000 CPU: 1452.52, 0.00258836/step Wall: 1452.52, 0.00258836/step, 6.78652 hours remaining, 211.500000 MB of memory in use. ENERGY: 561000 612.9881 1794.0625 1731.8313 103.4709 -212429.4101 18276.2933 0.0000 0.0000 34354.0383 -155556.7258 297.9360 -189910.7641 -155459.1338 298.5912 -51.5500 -22.9953 562062.6993 -1.7347 -1.6503 PRESSURE: 562000 -113.376 22.0961 166.715 22.0954 -108.73 0.133666 166.714 0.132957 -20.9928 GPRESSURE: 562000 -7.02344 -14.0211 119.437 -57.4415 -104.341 55.0387 159.838 -33.149 -40.9013 PRESSAVG: 562000 26.3855 8.97577 11.5936 8.97576 -33.1412 -38.6296 11.5936 -38.6296 -5.40921 GPRESSAVG: 562000 26.2644 9.03161 12.4161 8.94526 -32.8651 -38.9108 10.9187 -38.7899 -5.46382 TIMING: 562000 CPU: 1455.08, 0.0025642/step Wall: 1455.08, 0.0025642/step, 6.72248 hours remaining, 211.703125 MB of memory in use. ENERGY: 562000 579.6655 1807.5460 1753.3957 100.9606 -212473.4041 18104.1064 0.0000 0.0000 34601.5548 -155526.1751 300.0826 -190127.7299 -155438.2266 298.9264 -81.0330 -50.7553 561290.4828 -4.0550 -4.0215 PRESSURE: 563000 -73.2921 -59.9384 45.0243 -59.9384 30.4329 -31.9552 45.0249 -31.9561 -84.1543 GPRESSURE: 563000 -3.3815 -92.0679 108.32 -40.6268 -3.0725 -33.1769 117.081 10.5239 -30.3702 PRESSAVG: 563000 -8.85349 14.5078 -0.631128 14.5078 27.4769 11.3213 -0.631136 11.3213 -11.6795 GPRESSAVG: 563000 -8.97964 14.5154 -0.635967 14.344 27.5891 11.1614 -0.477034 11.4701 -11.6519 TIMING: 563000 CPU: 1457.65, 0.00256625/step Wall: 1457.65, 0.00256625/step, 6.72714 hours remaining, 211.703125 MB of memory in use. ENERGY: 563000 595.6419 1786.6186 1755.0892 93.1581 -212592.5017 18179.6886 0.0000 0.0000 34604.8451 -155577.4601 300.1112 -190182.3052 -155486.5824 298.6474 -42.3378 -12.2747 560687.4971 2.3146 2.3192 PRESSURE: 564000 63.8697 -35.9646 -30.0429 -35.9643 -446.304 -22.1619 -30.0415 -22.1611 -313.281 GPRESSURE: 564000 125.658 22.4186 -43.3328 -103.551 -392.648 -58.4436 -2.77648 -44.099 -328.508 PRESSAVG: 564000 37.5367 3.36403 6.7464 3.36404 -34.0335 -20.691 6.7464 -20.6909 -13.2089 GPRESSAVG: 564000 37.7023 2.83476 6.67138 3.88036 -34.1711 -20.8305 6.51221 -20.4629 -12.9261 TIMING: 564000 CPU: 1460.21, 0.00256431/step Wall: 1460.21, 0.00256431/step, 6.72135 hours remaining, 211.703125 MB of memory in use. ENERGY: 564000 597.8163 1819.9351 1754.1077 104.9693 -211964.7642 17801.5751 0.0000 0.0000 34480.7054 -155405.6552 299.0346 -189886.3607 -155307.8443 298.6439 -231.9050 -198.4995 562956.0933 -3.2352 -3.1316 LDB: ============= START OF LOAD BALANCING ============== 1464.25 LDB: ============== END OF LOAD BALANCING =============== 1464.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1464.25 LDB: ============= START OF LOAD BALANCING ============== 1464.51 LDB: Largest compute 5787 load 0.022202 is 18.7% of average load 0.119007 LDB: Average compute 0.001347 is 1.1% of average load 0.119007 LDB: TIME 1464.51 LOAD: AVG 0.119007 MAX 0.163615 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.16 MB LDB: TIME 1464.51 LOAD: AVG 0.119007 MAX 0.163615 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.16 MB LDB: TIME 1464.51 LOAD: AVG 0.119007 MAX 0.163615 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1464.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1464.52 WRITING COORDINATES TO DCD FILE MD.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: 565000 117.322 -10.2592 12.9765 -10.2589 -93.7682 103.351 12.9776 103.351 133.462 GPRESSURE: 565000 198.808 65.9668 -42.1703 -127.482 -104.485 108.077 60.894 57.9314 164.213 PRESSAVG: 565000 22.739 10.4097 -16.5207 10.4096 -43.6145 7.14927 -16.5208 7.1492 3.77511 GPRESSAVG: 565000 22.6535 10.8746 -16.8442 9.93456 -43.5731 7.2398 -16.4162 7.04132 3.54794 TIMING: 565000 CPU: 1463.3, 0.00308786/step Wall: 1463.3, 0.00308786/step, 8.09277 hours remaining, 210.796875 MB of memory in use. ENERGY: 565000 629.4999 1813.1296 1724.1268 90.9599 -212518.1856 18521.6857 0.0000 0.0000 34416.9263 -155321.8575 298.4814 -189738.7838 -155236.7914 299.1153 52.3387 86.1785 562569.6254 -5.7001 -5.7906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 565000 PRESSURE: 566000 118.354 90.7159 -73.4389 90.7154 -253.04 49.052 -73.4376 49.0509 -133.35 GPRESSURE: 566000 98.4671 73.2617 -88.3217 3.78238 -185.545 -19.6721 -96.0438 81.2575 -82.9196 PRESSAVG: 566000 35.5666 2.85053 -19.2923 2.85052 20.2706 -1.11762 -19.2923 -1.1176 -57.4803 GPRESSAVG: 566000 35.4367 3.25352 -18.8752 2.52751 20.4554 -1.20753 -19.3054 -0.969381 -57.6426 TIMING: 566000 CPU: 1465.89, 0.00258485/step Wall: 1465.89, 0.00258485/step, 6.77374 hours remaining, 210.796875 MB of memory in use. ENERGY: 566000 614.0174 1815.0530 1738.7637 101.3889 -212341.8482 18155.7276 0.0000 0.0000 34511.5308 -155405.3668 299.3019 -189916.8976 -155316.1481 299.5817 -89.3453 -56.6658 560156.7630 -0.5477 -0.5835 PRESSURE: 567000 37.0115 -120.126 60.3884 -120.127 133.794 72.0499 60.3899 72.0503 -202.792 GPRESSURE: 567000 59.9477 -41.289 38.8278 -137.825 145.759 36.4379 82.1482 169.114 -137.09 PRESSAVG: 567000 3.74506 -17.6069 -17.2991 -17.6069 11.5993 17.6854 -17.2991 17.6854 -12.6655 GPRESSAVG: 567000 3.83294 -17.4593 -17.934 -17.4516 11.7898 17.5186 -17.1182 17.7057 -12.6837 TIMING: 567000 CPU: 1468.45, 0.00256115/step Wall: 1468.45, 0.00256115/step, 6.71092 hours remaining, 210.796875 MB of memory in use. ENERGY: 567000 572.6496 1822.3061 1735.9281 109.2614 -212700.3196 18415.5031 0.0000 0.0000 34589.7021 -155454.9693 299.9798 -190044.6714 -155367.0202 299.5307 -10.6624 22.8721 562046.3751 0.8930 0.9797 PRESSURE: 568000 -168.526 23.2607 148.959 23.2607 272.538 88.179 148.959 88.1796 -339.069 GPRESSURE: 568000 -161.492 88.08 199.681 0.224917 279.614 151.837 135.717 25.9509 -259.437 PRESSAVG: 568000 6.42403 1.5234 -3.06031 1.52343 -9.63778 -7.8159 -3.06031 -7.81588 3.866 GPRESSAVG: 568000 6.50249 0.915194 -3.55843 1.84259 -9.63146 -7.3975 -2.74113 -8.02955 3.94319 TIMING: 568000 CPU: 1471.01, 0.0025634/step Wall: 1471.01, 0.0025634/step, 6.71612 hours remaining, 210.796875 MB of memory in use. ENERGY: 568000 556.7804 1722.6677 1736.0994 106.7695 -212588.1394 18076.7357 0.0000 0.0000 34702.8634 -155686.2234 300.9612 -190389.0867 -155589.4250 299.0664 -78.3522 -47.1049 560528.6249 0.2174 0.2714 LDB: ============= START OF LOAD BALANCING ============== 1475.05 LDB: ============== END OF LOAD BALANCING =============== 1475.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1475.05 LDB: ============= START OF LOAD BALANCING ============== 1475.31 LDB: Largest compute 5787 load 0.022161 is 18.6% of average load 0.118995 LDB: Average compute 0.001340 is 1.1% of average load 0.118995 LDB: TIME 1475.31 LOAD: AVG 0.118995 MAX 0.165373 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.953 MB LDB: TIME 1475.31 LOAD: AVG 0.118995 MAX 0.165373 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: TIME 1475.31 LOAD: AVG 0.118995 MAX 0.165373 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: ============== END OF LOAD BALANCING =============== 1475.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1475.32 PRESSURE: 569000 169.942 5.24711 56.6339 5.24781 5.08316 31.5309 56.6332 31.5325 32.5053 GPRESSURE: 569000 235.312 -91.3242 52.4336 93.2123 51.9436 152.713 90.5672 39.234 19.3166 PRESSAVG: 569000 -6.59148 17.7942 -2.31788 17.7942 30.4287 -1.87316 -2.31787 -1.87316 -29.8325 GPRESSAVG: 569000 -6.34126 17.8143 -1.88382 17.4009 30.2213 -2.23623 -2.85572 -1.36614 -29.7998 TIMING: 569000 CPU: 1473.59, 0.00257871/step Wall: 1473.59, 0.00257871/step, 6.7555 hours remaining, 209.960938 MB of memory in use. ENERGY: 569000 598.4830 1754.8575 1751.6538 113.1146 -212385.5340 18536.6435 0.0000 0.0000 34475.4197 -155155.3618 298.9887 -189630.7816 -155066.6596 299.0733 69.1768 102.1907 562852.7013 -1.9984 -1.9732 WRITING COORDINATES TO DCD FILE MD.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: 570000 53.3868 -67.9433 186.171 -67.9438 -24.0698 86.0793 186.171 86.0796 325.766 GPRESSURE: 570000 43.0555 -76.2762 169.236 -88.8242 91.6126 157.692 229.231 44.9835 316.532 PRESSAVG: 570000 45.4634 21.6715 -6.59725 21.6715 -2.25828 39.0602 -6.59729 39.0602 -51.2431 GPRESSAVG: 570000 45.5327 22.1159 -6.95209 21.3775 -2.21897 39.4335 -6.63735 38.4746 -51.2998 TIMING: 570000 CPU: 1477.81, 0.00422454/step Wall: 1477.81, 0.00422454/step, 11.066 hours remaining, 209.960938 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: 570000 653.4102 1811.0323 1719.3294 95.8632 -212405.0849 18437.1266 0.0000 0.0000 34475.6393 -155212.6838 298.9906 -189688.3231 -155122.2190 299.5811 118.3612 150.4000 560688.7455 -2.6794 -2.6620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 570000 PRESSURE: 571000 48.4877 160.424 20.0873 160.426 -181.373 -10.5152 20.0875 -10.5161 -150.193 GPRESSURE: 571000 54.7227 102.157 69.5779 140.409 -134.739 -31.9773 -35.3463 -33.2157 -120.926 PRESSAVG: 571000 -13.0227 1.0281 32.1849 1.02806 -3.69745 -9.00821 32.1848 -9.0082 11.0639 GPRESSAVG: 571000 -13.0022 0.973588 32.7116 1.31171 -3.71305 -9.18794 32.2759 -8.76416 11.2071 TIMING: 571000 CPU: 1480.95, 0.00313466/step Wall: 1480.95, 0.00313466/step, 8.21019 hours remaining, 209.960938 MB of memory in use. ENERGY: 571000 558.8346 1795.3115 1768.3751 99.4163 -212169.7397 18159.1084 0.0000 0.0000 34659.5498 -155129.1439 300.5856 -189788.6937 -155034.3492 299.8587 -94.3595 -66.9810 562499.4988 -1.8854 -1.8360 PRESSURE: 572000 97.6378 -122.04 -30.914 -122.04 34.6824 55.5033 -30.9148 55.5014 196.151 GPRESSURE: 572000 176.172 -143.756 -50.3326 -138.744 38.051 56.7233 42.5993 80.573 210.755 PRESSAVG: 572000 12.7186 -30.4117 -8.9839 -30.4117 -12.6727 -6.6734 -8.98392 -6.67337 1.63616 GPRESSAVG: 572000 12.9988 -30.2113 -9.03009 -31.1608 -12.7544 -6.78774 -8.8978 -6.14769 1.44272 TIMING: 572000 CPU: 1483.51, 0.00256449/step Wall: 1483.51, 0.00256449/step, 6.71611 hours remaining, 209.960938 MB of memory in use. ENERGY: 572000 618.8754 1806.7473 1747.4027 116.3467 -212857.0622 18524.6087 0.0000 0.0000 34611.7607 -155431.3207 300.1711 -190043.0814 -155339.4839 299.0721 109.4905 141.6593 560455.7707 0.5607 0.5624 LDB: ============= START OF LOAD BALANCING ============== 1487.55 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1487.55 LDB: =============== DONE WITH MIGRATION ================ 1487.55 LDB: ============= START OF LOAD BALANCING ============== 1487.81 LDB: Largest compute 5787 load 0.020664 is 17.4% of average load 0.118959 LDB: Average compute 0.001343 is 1.1% of average load 0.118959 LDB: TIME 1487.81 LOAD: AVG 0.118959 MAX 0.164974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.473 MB LDB: TIME 1487.81 LOAD: AVG 0.118959 MAX 0.164974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.473 MB LDB: TIME 1487.81 LOAD: AVG 0.118959 MAX 0.164974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1487.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1487.82 PRESSURE: 573000 -248.951 118.491 82.0896 118.491 -214.926 22.2346 82.0901 22.2334 -76.2498 GPRESSURE: 573000 -219.196 82.9244 76.6242 84.1321 -206.583 33.2142 102.273 -21.2162 -25.7856 PRESSAVG: 573000 3.30653 -19.7915 -17.6891 -19.7915 -11.2737 4.08728 -17.6891 4.08727 0.365725 GPRESSAVG: 573000 3.05322 -20.4836 -17.8569 -19.1117 -11.1961 4.19799 -17.647 3.85591 0.419686 TIMING: 573000 CPU: 1486.09, 0.00257557/step Wall: 1486.09, 0.00257557/step, 6.74441 hours remaining, 211.246094 MB of memory in use. ENERGY: 573000 585.4682 1766.1043 1743.3980 106.7901 -211840.2925 17898.1039 0.0000 0.0000 34600.0615 -155140.3664 300.0697 -189740.4279 -155043.0237 299.6280 -180.0424 -150.5214 563130.0710 -2.5338 -2.5744 PRESSURE: 574000 71.4033 105.077 57.372 105.075 -28.6329 -165.356 57.3718 -165.357 -71.508 GPRESSURE: 574000 104.573 78.9803 40.6531 97.0431 -49.6546 -95.3409 97.8486 -136.192 8.36845 PRESSAVG: 574000 21.3967 20.1114 -18.6383 20.1115 -5.05213 4.93049 -18.6384 4.93046 -7.2877 GPRESSAVG: 574000 21.2415 20.4125 -18.2768 20.1185 -5.1866 5.30879 -18.9841 4.79637 -7.05649 TIMING: 574000 CPU: 1488.65, 0.00256024/step Wall: 1488.65, 0.00256024/step, 6.70356 hours remaining, 211.246094 MB of memory in use. ENERGY: 574000 591.2530 1733.2776 1767.6517 105.8040 -211977.7070 18186.9590 0.0000 0.0000 34430.4378 -155162.3239 298.5986 -189592.7616 -155074.1282 299.8739 -9.5792 21.0957 561553.9878 3.0190 2.9995 PRESSURE: 575000 -98.6217 147.784 -12.3528 147.785 79.6241 96.3594 -12.3533 96.3579 18.3803 GPRESSURE: 575000 -53.0827 156.266 -9.54094 132.224 97.6161 55.4142 -87.2399 217.875 48.9257 PRESSAVG: 575000 -4.96959 16.5899 -18.0167 16.5899 13.0407 -2.41721 -18.0167 -2.41722 -12.6892 GPRESSAVG: 575000 -4.84259 16.7351 -18.2245 16.8166 13.1544 -2.56223 -17.8349 -2.51346 -12.8933 TIMING: 575000 CPU: 1491.21, 0.0025563/step Wall: 1491.21, 0.0025563/step, 6.69252 hours remaining, 211.246094 MB of memory in use. ENERGY: 575000 638.5717 1790.9394 1752.6318 100.3080 -212111.4239 18304.1709 0.0000 0.0000 34464.5797 -155060.2224 298.8947 -189524.8021 -154966.0130 299.3305 -0.2058 31.1530 562422.1533 -1.5393 -1.5271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 575000 WRITING COORDINATES TO DCD FILE MD.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: 576000 -236.666 -171.193 -88.4902 -171.194 -19.0685 79.4915 -88.4903 79.4905 -17.6618 GPRESSURE: 576000 -209.127 -102.601 -156.976 -284.568 -32.6475 154.145 8.13896 83.9368 65.7016 PRESSAVG: 576000 0.823066 12.8401 20.3437 12.8401 4.32213 -39.5434 20.3437 -39.5434 -9.7371 GPRESSAVG: 576000 0.83605 12.8093 19.9193 12.652 4.23939 -39.4788 20.5938 -39.3045 -9.3453 TIMING: 576000 CPU: 1493.78, 0.00257053/step Wall: 1493.78, 0.00257053/step, 6.72908 hours remaining, 211.371094 MB of memory in use. ENERGY: 576000 591.5723 1772.9948 1743.4784 107.1164 -211575.4399 17856.7458 0.0000 0.0000 34404.4436 -155099.0888 298.3732 -189503.5323 -155003.8327 299.9514 -91.1323 -58.6910 563097.5797 -1.5306 -1.4233 LDB: ============= START OF LOAD BALANCING ============== 1497.81 LDB: ============== END OF LOAD BALANCING =============== 1497.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1497.81 LDB: ============= START OF LOAD BALANCING ============== 1498.07 LDB: Largest compute 5787 load 0.022382 is 18.8% of average load 0.118971 LDB: Average compute 0.001344 is 1.1% of average load 0.118971 LDB: TIME 1498.07 LOAD: AVG 0.118971 MAX 0.163896 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.16 MB LDB: TIME 1498.07 LOAD: AVG 0.118971 MAX 0.163896 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.16 MB LDB: TIME 1498.07 LOAD: AVG 0.118971 MAX 0.163896 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.16 MB LDB: ============== END OF LOAD BALANCING =============== 1498.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1498.08 PRESSURE: 577000 -14.9189 54.2414 46.6226 54.2421 117.27 -84.1836 46.6224 -84.184 103.003 GPRESSURE: 577000 -16.831 121.094 22.1104 39.3244 145.037 -42.431 95.0466 -102.204 181.822 PRESSAVG: 577000 -3.72093 -12.0614 32.7864 -12.0614 23.6203 28.2537 32.7864 28.2538 -24.7816 GPRESSAVG: 577000 -3.40504 -12.3364 33.2731 -11.8377 23.584 27.9321 32.5962 28.1929 -24.6957 TIMING: 577000 CPU: 1496.35, 0.00257088/step Wall: 1496.35, 0.00257088/step, 6.72928 hours remaining, 211.441406 MB of memory in use. ENERGY: 577000 596.0572 1807.7568 1771.0258 96.0138 -212224.2452 18272.6465 0.0000 0.0000 34684.5587 -154996.1864 300.8025 -189680.7451 -154904.3436 300.6288 68.4516 103.3428 561437.0820 -1.6274 -1.5056 PRESSURE: 578000 -43.0385 22.7049 270.231 22.7061 111.964 88.0557 270.231 88.0566 45.8576 GPRESSURE: 578000 -9.69762 27.5158 185.977 2.1353 115.101 141.156 250.072 14.4927 107.962 PRESSAVG: 578000 28.5754 21.8746 18.6114 21.8746 -26.2854 -28.7843 18.6114 -28.7844 0.48501 GPRESSAVG: 578000 28.1916 22.2197 18.2341 22.0145 -26.2876 -28.8954 18.4969 -29.198 0.867935 TIMING: 578000 CPU: 1498.91, 0.00256207/step Wall: 1498.91, 0.00256207/step, 6.70551 hours remaining, 211.441406 MB of memory in use. ENERGY: 578000 585.2611 1821.3209 1749.0991 97.3214 -212170.2001 18217.4012 0.0000 0.0000 34449.9369 -155249.8597 298.7677 -189699.7966 -155156.3612 299.6110 38.2611 71.1220 560911.7311 0.9250 0.9240 PRESSURE: 579000 -57.3985 120.849 -72.0935 120.85 2.18331 -52.699 -72.0925 -52.6988 -60.9174 GPRESSURE: 579000 -35.3706 118.755 -88.2138 179.663 2.95441 -35.7461 -19.8676 -12.8731 19.7357 PRESSAVG: 579000 -17.0865 7.0248 3.93718 7.02476 29.922 -16.5274 3.93717 -16.5274 -10.2565 GPRESSAVG: 579000 -17.1245 6.98435 3.90557 7.08311 30.1631 -16.4917 4.14063 -15.9876 -10.339 TIMING: 579000 CPU: 1501.47, 0.00256195/step Wall: 1501.47, 0.00256195/step, 6.70448 hours remaining, 211.441406 MB of memory in use. ENERGY: 579000 600.4419 1795.8817 1759.9860 91.7123 -212490.8488 18100.4303 0.0000 0.0000 34456.1427 -155686.2537 298.8215 -190142.3965 -155592.5233 299.0853 -38.7109 -4.2268 560784.3606 0.8597 0.8998 PRESSURE: 580000 46.0409 23.5539 17.9743 23.5546 64.2924 45.32 17.9752 45.3213 -140.656 GPRESSURE: 580000 51.7022 3.37682 51.7758 14.4396 129.445 78.7076 -12.243 120.524 -132.252 PRESSAVG: 580000 -1.45449 24.3311 -10.7865 24.3311 4.72771 -14.0708 -10.7865 -14.0708 -24.6975 GPRESSAVG: 580000 -1.33148 24.2832 -10.6327 23.5533 5.00446 -13.6017 -10.8197 -14.5168 -25.1944 TIMING: 580000 CPU: 1504.03, 0.00256024/step Wall: 1504.03, 0.00256024/step, 6.69928 hours remaining, 211.441406 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: 580000 613.7452 1816.7426 1749.4031 103.0254 -212815.1361 18524.1679 0.0000 0.0000 34386.5617 -155621.4901 298.2181 -190008.0519 -155531.5235 297.9874 -10.1077 16.2987 561150.4090 -7.1414 -7.1738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 580000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 1508.13 LDB: ============== END OF LOAD BALANCING =============== 1508.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1508.13 LDB: ============= START OF LOAD BALANCING ============== 1508.39 LDB: Largest compute 5787 load 0.022656 is 19.0% of average load 0.119020 LDB: Average compute 0.001339 is 1.1% of average load 0.119020 LDB: TIME 1508.39 LOAD: AVG 0.11902 MAX 0.161216 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.473 MB LDB: TIME 1508.39 LOAD: AVG 0.11902 MAX 0.161216 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.473 MB LDB: TIME 1508.39 LOAD: AVG 0.11902 MAX 0.161216 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.473 MB LDB: ============== END OF LOAD BALANCING =============== 1508.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1508.4 PRESSURE: 581000 96.6252 129.079 30.085 129.08 -297.353 3.46335 30.0847 3.46296 -94.288 GPRESSURE: 581000 136.829 85.7547 32.2208 159.561 -272.495 -7.68547 70.884 15.4795 -63.255 PRESSAVG: 581000 -6.40521 29.2572 8.26946 29.2572 0.994669 -30.7211 8.26944 -30.7212 26.1901 GPRESSAVG: 581000 -6.28923 28.8828 7.89583 29.7165 0.818145 -31.051 8.04166 -30.7643 26.0377 TIMING: 581000 CPU: 1506.67, 0.00264083/step Wall: 1506.67, 0.00264083/step, 6.90943 hours remaining, 212.785156 MB of memory in use. ENERGY: 581000 600.8790 1811.0061 1735.6985 97.8740 -212222.5194 18140.8214 0.0000 0.0000 34532.4845 -155303.7559 299.4836 -189836.2405 -155206.3527 298.4736 -98.3386 -66.3071 561231.6848 6.9265 6.8555 PRESSURE: 582000 -173.953 86.2057 -5.11686 86.2059 -22.1785 -3.43014 -5.11772 -3.42973 -46.4043 GPRESSURE: 582000 -129.486 19.4015 -31.879 106.576 -14.5033 15.2316 14.0991 -25.4919 -15.4113 PRESSAVG: 582000 19.1456 30.1682 22.4263 30.1681 13.5559 -10.5059 22.4263 -10.5058 -13.2818 GPRESSAVG: 582000 18.7727 30.3011 22.7848 30.3082 13.665 -10.1905 22.8903 -10.5089 -12.9949 TIMING: 582000 CPU: 1509.24, 0.00256274/step Wall: 1509.24, 0.00256274/step, 6.70442 hours remaining, 212.855469 MB of memory in use. ENERGY: 582000 619.0400 1819.6605 1750.7653 93.7668 -212230.7093 18222.0791 0.0000 0.0000 34187.6267 -155537.7709 296.4928 -189725.3976 -155450.8898 298.8489 -80.8454 -53.1337 561243.6434 6.4732 6.4809 PRESSURE: 583000 -56.3201 64.5812 -137.387 64.5814 -74.847 8.99846 -137.386 8.99886 -10.7992 GPRESSURE: 583000 66.6007 63.4176 -144.522 116.959 -49.2971 19.3952 -66.2137 -22.0718 -59.6832 PRESSAVG: 583000 20.2326 12.1204 13.4742 12.1204 -16.1641 -10.9369 13.4743 -10.9369 -7.96842 GPRESSAVG: 583000 20.4856 12.8717 13.5105 11.6204 -16.338 -11.046 13.0298 -11.1201 -8.13275 TIMING: 583000 CPU: 1511.8, 0.00256166/step Wall: 1511.8, 0.00256166/step, 6.70088 hours remaining, 212.855469 MB of memory in use. ENERGY: 583000 667.3977 1754.2945 1734.7641 93.9941 -212443.3058 18293.1533 0.0000 0.0000 34390.3345 -155509.3676 298.2508 -189899.7020 -155422.7001 298.5513 -47.3221 -14.1265 562303.0586 -1.3000 -1.3284 PRESSURE: 584000 184.593 95.8169 97.4606 95.8167 -94.9584 129.582 97.4603 129.583 -1.12836 GPRESSURE: 584000 234.302 72.7939 93.9214 124.222 -76.3766 106.429 154.916 69.175 30.6757 PRESSAVG: 584000 29.661 7.49427 1.56393 7.49428 -15.4166 -1.2649 1.56391 -1.26489 -22.2193 GPRESSAVG: 584000 29.6286 7.21903 1.27546 7.44859 -15.5531 -1.61909 1.8547 -1.14923 -22.2059 TIMING: 584000 CPU: 1514.36, 0.00256377/step Wall: 1514.36, 0.00256377/step, 6.70569 hours remaining, 212.855469 MB of memory in use. ENERGY: 584000 570.1284 1759.0496 1743.6384 105.1830 -212053.4182 18151.9554 0.0000 0.0000 34585.2115 -155138.2519 299.9409 -189723.4634 -155041.5709 298.7198 29.5021 62.8670 561341.8529 -2.6583 -2.7101 LDB: ============= START OF LOAD BALANCING ============== 1518.39 LDB: ============== END OF LOAD BALANCING =============== 1518.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1518.4 LDB: ============= START OF LOAD BALANCING ============== 1518.65 LDB: Largest compute 5787 load 0.023444 is 19.7% of average load 0.118927 LDB: Average compute 0.001342 is 1.1% of average load 0.118927 LDB: TIME 1518.66 LOAD: AVG 0.118927 MAX 0.16197 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.242 MB LDB: TIME 1518.66 LOAD: AVG 0.118927 MAX 0.16197 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.242 MB LDB: TIME 1518.66 LOAD: AVG 0.118927 MAX 0.16197 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.242 MB LDB: ============== END OF LOAD BALANCING =============== 1518.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1518.66 PRESSURE: 585000 36.3234 104.858 -41.3628 104.857 -297.572 10.7955 -41.3625 10.7941 -290.201 GPRESSURE: 585000 110.595 75.685 -91.5712 54.1767 -269.277 -46.5563 5.62849 4.49944 -294.398 PRESSAVG: 585000 20.9679 1.85498 30.0215 1.85495 12.7488 14.4196 30.0215 14.4196 -26.9027 GPRESSAVG: 585000 21.0235 1.6916 29.2925 2.08065 12.7553 14.4873 30.0329 14.416 -27.1061 TIMING: 585000 CPU: 1516.94, 0.00257794/step Wall: 1516.94, 0.00257794/step, 6.74204 hours remaining, 212.214844 MB of memory in use. ENERGY: 585000 573.3454 1797.8270 1737.1421 100.6936 -211775.7613 17972.9616 0.0000 0.0000 34412.4061 -155181.3855 298.4422 -189593.7917 -155080.9779 300.2600 -183.8165 -151.0266 562729.4969 2.2714 2.2243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 585000 WRITING VELOCITIES TO RESTART FILE AT STEP 585000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 585000 WRITING COORDINATES TO RESTART FILE AT STEP 585000 FINISHED WRITING RESTART COORDINATES PRESSURE: 586000 67.0633 -10.1878 -98.6473 -10.1862 165.894 -75.0127 -98.6473 -75.0118 -86.463 GPRESSURE: 586000 121.992 15.0187 -114.709 -0.0912724 179.962 -14.8125 -66.1051 34.7436 -47.7801 PRESSAVG: 586000 -35.582 26.1214 15.9903 26.1213 34.4958 -2.43844 15.9902 -2.43847 16.2362 GPRESSAVG: 586000 -35.3509 25.9605 16.4091 26.0542 34.5611 -2.08151 15.9325 -2.42491 15.8674 TIMING: 586000 CPU: 1519.53, 0.00259235/step Wall: 1519.53, 0.00259235/step, 6.77898 hours remaining, 212.339844 MB of memory in use. ENERGY: 586000 627.2365 1822.6771 1755.7498 104.0885 -212866.2504 18548.3973 0.0000 0.0000 34695.2520 -155312.8491 300.8952 -190008.1011 -155221.8663 299.7393 48.8316 84.7247 561678.9004 5.0500 5.0258 PRESSURE: 587000 -194.587 142.107 61.6187 142.109 -1.54362 -45.2541 61.62 -45.2531 -67.9422 GPRESSURE: 587000 -101.981 159.413 35.1442 108.28 -31.5151 -31.2883 133.336 -132.457 -28.8441 PRESSAVG: 587000 21.0805 10.4407 -1.03954 10.4407 -22.2218 1.72334 -1.03953 1.72337 -10.6895 GPRESSAVG: 587000 20.9175 10.3204 -0.578907 10.4049 -22.2458 1.74183 -1.60979 1.75375 -10.4761 TIMING: 587000 CPU: 1522.09, 0.00256106/step Wall: 1522.09, 0.00256106/step, 6.69647 hours remaining, 212.339844 MB of memory in use. ENERGY: 587000 615.9374 1777.5481 1751.1185 115.5292 -212281.2695 18205.3005 0.0000 0.0000 34514.3090 -155301.5268 299.3260 -189815.8358 -155213.5621 299.5944 -88.0241 -54.1133 563226.7517 -3.9436 -3.9348 PRESSURE: 588000 146.954 -80.8202 -54.7462 -80.8217 84.0585 -42.6335 -54.7469 -42.633 204.834 GPRESSURE: 588000 140.513 -59.4425 -5.19512 -94.2371 144.147 -39.6468 21.4622 -79.459 246.496 PRESSAVG: 588000 8.19567 -3.34288 24.9589 -3.34289 -19.4097 -9.01402 24.9589 -9.01398 -13.4737 GPRESSAVG: 588000 8.32019 -3.17201 24.3141 -3.6513 -19.6212 -8.6099 25.4445 -8.9087 -13.309 TIMING: 588000 CPU: 1524.65, 0.00255915/step Wall: 1524.65, 0.00255915/step, 6.69075 hours remaining, 212.339844 MB of memory in use. ENERGY: 588000 585.9340 1804.1480 1765.9407 97.9262 -213044.1236 18596.2438 0.0000 0.0000 34453.9786 -155739.9522 298.8028 -190193.9308 -155645.1851 299.0228 145.2821 177.0521 560381.4335 -8.2293 -8.2033 LDB: ============= START OF LOAD BALANCING ============== 1528.68 LDB: ============== END OF LOAD BALANCING =============== 1528.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1528.69 LDB: ============= START OF LOAD BALANCING ============== 1528.94 LDB: Largest compute 5787 load 0.021647 is 18.2% of average load 0.118944 LDB: Average compute 0.001342 is 1.1% of average load 0.118944 LDB: TIME 1528.94 LOAD: AVG 0.118944 MAX 0.161337 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.441 MB LDB: TIME 1528.94 LOAD: AVG 0.118944 MAX 0.161337 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: TIME 1528.95 LOAD: AVG 0.118944 MAX 0.161337 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: ============== END OF LOAD BALANCING =============== 1528.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1528.95 PRESSURE: 589000 -191.318 70.1395 -36.9423 70.1381 262.754 25.1051 -36.9419 25.1046 17.0737 GPRESSURE: 589000 -142.938 103.415 -20.9744 87.428 237.632 15.4297 -23.4168 -20.1407 75.3934 PRESSAVG: 589000 21.7684 29.8233 22.2902 29.8232 4.39985 -30.5125 22.2902 -30.5125 -20.744 GPRESSAVG: 589000 21.9083 29.6714 22.4518 30.1655 4.48306 -30.2785 22.4779 -30.7543 -20.8667 TIMING: 589000 CPU: 1527.22, 0.00256982/step Wall: 1527.22, 0.00256982/step, 6.71794 hours remaining, 210.218750 MB of memory in use. ENERGY: 589000 610.1056 1729.4632 1779.0072 110.1042 -212517.0393 18283.4044 0.0000 0.0000 34457.0087 -155547.9459 298.8290 -190004.9547 -155462.6679 298.5630 29.5032 56.6956 560122.4387 1.8081 1.8416 PRESSURE: 590000 -49.735 -73.9744 -43.6391 -73.9741 92.0106 25.7132 -43.64 25.7147 13.5665 GPRESSURE: 590000 -4.54453 -75.4096 -77.4779 -27.7102 141.76 -6.78219 1.24775 48.4781 14.7226 PRESSAVG: 590000 6.74905 46.2132 20.2546 46.2132 25.5362 -13.0077 20.2546 -13.0077 -19.1789 GPRESSAVG: 590000 6.57415 46.1771 20.348 46.1734 25.7455 -13.3147 20.5684 -12.7622 -19.3099 TIMING: 590000 CPU: 1529.79, 0.00256517/step Wall: 1529.79, 0.00256517/step, 6.70507 hours remaining, 210.218750 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: 590000 584.6843 1732.2438 1771.8036 97.8131 -212175.1268 18007.7705 0.0000 0.0000 34493.6909 -155487.1206 299.1472 -189980.8115 -155387.5731 298.7445 18.6140 50.6459 559826.0857 4.3688 4.3366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 590000 WRITING COORDINATES TO DCD FILE MD.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 -87.7255 82.591 -107.604 82.5914 -1.74661 -38.9973 -107.604 -38.9982 -60.0633 GPRESSURE: 591000 -102.978 43.4901 -83.2269 30.6991 42.4151 -50.743 -13.5009 24.2554 1.03206 PRESSAVG: 591000 46.189 10.7824 17.4474 10.7824 -15.5026 -24.2077 17.4474 -24.2077 -12.8688 GPRESSAVG: 591000 46.4284 10.7113 17.6879 10.8431 -15.5696 -24.4094 17.5558 -24.1625 -12.9494 TIMING: 591000 CPU: 1532.37, 0.0025839/step Wall: 1532.37, 0.0025839/step, 6.75331 hours remaining, 210.218750 MB of memory in use. ENERGY: 591000 615.9218 1751.8313 1716.7111 102.7280 -212401.8272 18223.2243 0.0000 0.0000 34388.8193 -155602.5914 298.2377 -189991.4107 -155507.3042 298.2525 -49.8451 -19.8437 561357.5766 5.9392 5.9698 PRESSURE: 592000 -79.6928 180.783 29.5945 180.782 -1.1913 161.42 29.596 161.421 -70.7035 GPRESSURE: 592000 -74.1264 125.084 -33.926 190.131 -8.01995 198.281 51.0203 185.525 17.1325 PRESSAVG: 592000 -25.8013 24.6371 -24.2589 24.6371 2.35914 3.24419 -24.259 3.2442 30.7907 GPRESSAVG: 592000 -26.0466 24.1689 -24.1531 24.4123 2.19296 3.5797 -24.4584 3.01908 31.1151 TIMING: 592000 CPU: 1534.92, 0.00255092/step Wall: 1534.92, 0.00255092/step, 6.66641 hours remaining, 210.218750 MB of memory in use. ENERGY: 592000 575.8544 1819.5875 1733.6190 100.3549 -211932.6368 18044.4779 0.0000 0.0000 34508.8484 -155149.8947 299.2786 -189658.7431 -155058.4559 298.8859 -50.5292 -21.6713 562209.9620 2.4495 2.4205 LDB: ============= START OF LOAD BALANCING ============== 1538.95 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1538.95 LDB: =============== DONE WITH MIGRATION ================ 1538.96 LDB: ============= START OF LOAD BALANCING ============== 1539.21 LDB: Largest compute 5787 load 0.021697 is 18.2% of average load 0.119052 LDB: Average compute 0.001341 is 1.1% of average load 0.119052 LDB: TIME 1539.22 LOAD: AVG 0.119052 MAX 0.158653 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.273 MB LDB: TIME 1539.22 LOAD: AVG 0.119052 MAX 0.158653 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.273 MB LDB: TIME 1539.22 LOAD: AVG 0.119052 MAX 0.158653 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1539.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1539.22 PRESSURE: 593000 -135.938 72.8815 -7.58017 72.8821 100.973 19.7448 -7.57984 19.7438 -111.206 GPRESSURE: 593000 -87.8308 99.0223 -58.368 39.2753 105.804 -64.904 7.31335 62.4988 -65.4537 PRESSAVG: 593000 -5.1214 -1.4256 -3.59145 -1.42559 23.1225 5.36161 -3.59145 5.36157 -15.4594 GPRESSAVG: 593000 -4.9655 -1.32455 -4.0878 -1.72937 23.0942 5.18847 -3.17991 5.43456 -15.3216 TIMING: 593000 CPU: 1537.49, 0.0025734/step Wall: 1537.49, 0.0025734/step, 6.72443 hours remaining, 210.589844 MB of memory in use. ENERGY: 593000 606.2184 1759.5214 1749.1700 104.3870 -212141.2694 18169.4964 0.0000 0.0000 34596.3821 -155156.0941 300.0378 -189752.4762 -155063.4659 299.5895 -48.7237 -15.8269 561476.9368 0.8472 0.9357 PRESSURE: 594000 -131.156 42.2354 -17.0419 42.2366 -133.025 160.956 -17.043 160.958 -36.0652 GPRESSURE: 594000 -108.037 -25.8513 -11.5124 98.778 -122.102 152.537 -51.4348 105.172 26.8062 PRESSAVG: 594000 -38.034 15.43 8.35125 15.43 40.2298 -18.0598 8.35122 -18.0598 1.7085 GPRESSAVG: 594000 -38.3441 15.6053 8.87246 16.0418 40.2307 -18.5174 7.95758 -17.9405 1.58559 TIMING: 594000 CPU: 1540.05, 0.00255739/step Wall: 1540.05, 0.00255739/step, 6.6819 hours remaining, 210.789062 MB of memory in use. ENERGY: 594000 575.9776 1746.7225 1734.2849 99.4940 -212444.2423 18121.0645 0.0000 0.0000 34641.6987 -155525.0002 300.4308 -190166.6988 -155431.8011 299.2930 -100.0823 -67.7776 561889.1078 1.3015 1.1574 PRESSURE: 595000 11.9867 -220.095 -127.262 -220.095 25.4255 -64.2783 -127.262 -64.2788 -64.8846 GPRESSURE: 595000 63.7743 -234.411 -193.527 -166.809 59.6146 -87.8431 -83.004 -89.8051 -53.9673 PRESSAVG: 595000 -63.3012 3.16662 3.65163 3.16665 7.37527 -6.49653 3.65164 -6.49652 48.2118 GPRESSAVG: 595000 -63.3628 3.20075 3.75301 2.99667 7.38655 -6.50865 3.51771 -6.79815 48.1079 TIMING: 595000 CPU: 1542.61, 0.00255668/step Wall: 1542.61, 0.00255668/step, 6.67932 hours remaining, 210.789062 MB of memory in use. ENERGY: 595000 610.7398 1792.2942 1739.2707 92.5181 -212928.3049 18370.4761 0.0000 0.0000 34470.5884 -155852.4176 298.9468 -190323.0059 -155760.1043 298.5037 -9.1574 23.1406 560949.9724 -2.5714 -2.6228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 595000 WRITING COORDINATES TO DCD FILE MD.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 -29.3564 95.0112 68.4459 95.0113 0.831542 142.275 68.4466 142.274 -112.784 GPRESSURE: 596000 24.17 47.5599 -35.3366 91.284 0.992941 219.624 31.9341 7.8271 -63.0409 PRESSAVG: 596000 13.9808 -4.68395 -9.33107 -4.68396 -12.8363 12.6916 -9.33106 12.6916 21.0742 GPRESSAVG: 596000 13.8328 -4.80371 -9.44473 -4.5783 -12.4893 13.0272 -9.2319 12.7956 21.0386 TIMING: 596000 CPU: 1545.26, 0.00264709/step Wall: 1545.26, 0.00264709/step, 6.91479 hours remaining, 210.789062 MB of memory in use. ENERGY: 596000 588.1837 1807.0853 1726.0922 98.9489 -212301.3590 18193.3897 0.0000 0.0000 34231.0221 -155656.6370 296.8692 -189887.6591 -155560.6240 297.8898 -47.1030 -12.6260 561083.5380 7.4062 7.4607 LDB: ============= START OF LOAD BALANCING ============== 1549.29 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1549.29 LDB: =============== DONE WITH MIGRATION ================ 1549.29 LDB: ============= START OF LOAD BALANCING ============== 1549.55 LDB: Largest compute 5787 load 0.021077 is 17.7% of average load 0.119024 LDB: Average compute 0.001341 is 1.1% of average load 0.119024 LDB: TIME 1549.55 LOAD: AVG 0.119024 MAX 0.161418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 1549.55 LOAD: AVG 0.119024 MAX 0.161418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.199 MB LDB: TIME 1549.55 LOAD: AVG 0.119024 MAX 0.161418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.199 MB LDB: ============== END OF LOAD BALANCING =============== 1549.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1549.56 PRESSURE: 597000 -266.232 -109.97 108.498 -109.97 -19.038 97.2926 108.498 97.2932 -346.397 GPRESSURE: 597000 -233.343 -150.985 135.136 -124.615 34.6183 98.9119 18.0002 47.557 -334.518 PRESSAVG: 597000 -9.93245 -5.04029 3.8759 -5.04031 8.33792 -4.04002 3.87592 -4.04003 15.3955 GPRESSAVG: 597000 -9.73851 -4.99831 3.98331 -5.27784 7.96571 -3.77245 4.14253 -4.27513 15.4183 TIMING: 597000 CPU: 1547.83, 0.00257466/step Wall: 1547.83, 0.00257466/step, 6.72488 hours remaining, 211.933594 MB of memory in use. ENERGY: 597000 634.7828 1777.0795 1742.1621 90.0892 -212345.6109 18201.9037 0.0000 0.0000 34482.8514 -155416.7421 299.0532 -189899.5935 -155315.8216 298.4402 -210.5556 -177.7474 564232.9623 4.6003 4.5485 PRESSURE: 598000 84.6301 52.3141 71.6745 52.3142 20.4842 36.9197 71.6751 36.9203 102.033 GPRESSURE: 598000 53.0257 69.1802 111.858 9.18483 105.599 20.7235 41.9176 3.56235 160.471 PRESSAVG: 598000 -11.3293 -8.14171 -1.00785 -8.14167 16.2081 29.5089 -1.00784 29.509 -15.3129 GPRESSAVG: 598000 -11.4823 -8.18516 -1.14404 -7.80139 16.4739 29.4852 -0.838231 29.3484 -15.3957 TIMING: 598000 CPU: 1550.4, 0.00256811/step Wall: 1550.4, 0.00256811/step, 6.70704 hours remaining, 212.136719 MB of memory in use. ENERGY: 598000 585.5298 1803.8391 1754.5678 110.9285 -212743.6982 18460.3943 0.0000 0.0000 34637.0476 -155391.3909 300.3904 -190028.4386 -155295.8784 299.0467 69.0491 106.3655 561930.9678 -3.4780 -3.4680 PRESSURE: 599000 7.24701 -65.7387 33.5686 -65.7378 -252.4 -73.472 33.5688 -73.4727 -284.162 GPRESSURE: 599000 7.24345 -14.4938 69.1043 -153.85 -224.058 -57.2287 43.9562 -75.8329 -213.743 PRESSAVG: 599000 9.36705 10.7282 18.8567 10.7282 10.4908 -16.1969 18.8567 -16.1968 -11.6162 GPRESSAVG: 599000 9.2287 10.9268 18.8178 10.201 10.4511 -16.1479 18.4523 -16.0148 -11.5099 TIMING: 599000 CPU: 1552.97, 0.00257034/step Wall: 1552.97, 0.00257034/step, 6.71215 hours remaining, 212.136719 MB of memory in use. ENERGY: 599000 582.5197 1751.4512 1748.5961 98.4765 -211853.5316 18021.6905 0.0000 0.0000 34407.3807 -155243.4169 298.3986 -189650.7976 -155152.3487 299.2622 -176.4383 -143.5192 562488.3083 2.7472 2.7233 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 600000 137.485 -4.13377 194.332 -4.1328 -78.9544 -170.143 194.332 -170.144 -4.73529 GPRESSURE: 600000 158.596 -15.2881 130.654 -11.1162 -60.2956 -104.648 222.674 -167.64 46.9291 PRESSAVG: 600000 -4.40238 -39.5772 35.3052 -39.5773 -18.5529 -13.3467 35.3052 -13.3467 26.0598 GPRESSAVG: 600000 -4.00466 -39.5643 35.0876 -39.2897 -18.8594 -13.2261 35.7786 -13.562 26.0832 TIMING: 600000 CPU: 1555.56, 0.0025894/step Wall: 1555.56, 0.0025894/step, 6.7612 hours remaining, 212.136719 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: 600000 625.9345 1697.4393 1747.4965 93.5876 -212413.8147 18369.1111 0.0000 0.0000 34335.8651 -155544.3807 297.7784 -189880.2458 -155449.2699 298.7701 17.9317 48.4098 562259.2704 1.0348 1.0730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600000 LDB: ============= START OF LOAD BALANCING ============== 1559.6 LDB: ============== END OF LOAD BALANCING =============== 1559.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1559.6 LDB: ============= START OF LOAD BALANCING ============== 1559.86 LDB: Largest compute 5787 load 0.022314 is 18.7% of average load 0.119023 LDB: Average compute 0.001344 is 1.1% of average load 0.119023 LDB: TIME 1559.86 LOAD: AVG 0.119023 MAX 0.16289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.309 MB LDB: TIME 1559.86 LOAD: AVG 0.119023 MAX 0.16289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.309 MB LDB: TIME 1559.86 LOAD: AVG 0.119023 MAX 0.16289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.309 MB LDB: ============== END OF LOAD BALANCING =============== 1559.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1559.87 PRESSURE: 601000 -38.4006 -35.5384 -6.96238 -35.5391 -112.24 -62.3136 -6.96159 -62.3136 -159.674 GPRESSURE: 601000 -14.0841 -109.291 88.0603 -31.3934 -86.7951 -50.9552 -62.9194 -76.9458 -106.075 PRESSAVG: 601000 22.6597 -5.81318 44.9869 -5.81319 -19.5571 -3.78266 44.9869 -3.7827 5.18862 GPRESSAVG: 601000 22.4436 -5.77174 45.3552 -5.80896 -19.3409 -3.55379 44.7342 -3.38959 5.02782 TIMING: 601000 CPU: 1558.14, 0.00258235/step Wall: 1558.14, 0.00258235/step, 6.7421 hours remaining, 211.695312 MB of memory in use. ENERGY: 601000 610.2728 1796.8242 1736.7842 108.3218 -212282.9764 18234.9362 0.0000 0.0000 34521.8697 -155273.9676 299.3916 -189795.8373 -155182.5165 299.1140 -103.4383 -68.9848 561641.5442 2.7637 2.7102 PRESSURE: 602000 -114.311 -90.9196 8.18895 -90.9198 101.762 -11.6462 8.18859 -11.6471 60.5421 GPRESSURE: 602000 -103.054 -9.09103 -38.6781 -105.974 127.337 -104.657 -11.5723 29.3904 116.83 PRESSAVG: 602000 30.7884 6.87555 -2.46483 6.87558 -30.718 -3.72814 -2.46485 -3.7281 8.1199 GPRESSAVG: 602000 30.7786 6.78012 -2.51555 7.70614 -30.9662 -3.57392 -2.91076 -3.87525 8.07946 TIMING: 602000 CPU: 1560.7, 0.00256355/step Wall: 1560.7, 0.00256355/step, 6.69228 hours remaining, 211.898438 MB of memory in use. ENERGY: 602000 578.3047 1772.7352 1758.3640 102.5039 -212211.7177 18184.8134 0.0000 0.0000 34370.0001 -155444.9964 298.0745 -189814.9965 -155354.4636 299.0594 15.9978 47.0377 560768.4831 2.7301 2.6306 PRESSURE: 603000 26.265 48.5075 32.8979 48.5093 -35.236 95.1784 32.8974 95.1776 184.306 GPRESSURE: 603000 67.2921 68.9581 -29.7803 25.999 -18.7771 60.8724 107.407 132.393 224.08 PRESSAVG: 603000 -25.8948 3.6353 -9.55029 3.63528 30.9837 -2.22483 -9.55034 -2.22482 -1.88994 GPRESSAVG: 603000 -26.0847 3.52452 -9.42529 3.07139 31.0669 -2.18558 -8.72747 -2.49298 -1.71969 TIMING: 603000 CPU: 1563.27, 0.00256243/step Wall: 1563.27, 0.00256243/step, 6.68867 hours remaining, 211.898438 MB of memory in use. ENERGY: 603000 597.3393 1798.4674 1729.5671 94.9942 -212646.9633 18341.0199 0.0000 0.0000 34710.3675 -155375.2079 301.0263 -190085.5754 -155285.3963 298.7758 58.4449 90.8649 559947.0402 1.0663 1.0875 PRESSURE: 604000 29.9665 -117.785 22.951 -117.785 38.3601 108.347 22.9507 108.347 62.5734 GPRESSURE: 604000 58.3837 -84.3654 -2.87162 -115.395 117.494 182.728 -1.30409 34.2988 68.403 PRESSAVG: 604000 6.37289 -6.42701 9.60412 -6.42703 -4.11321 24.7286 9.60415 24.7287 0.0469487 GPRESSAVG: 604000 6.33674 -6.28862 9.52347 -6.27173 -3.79681 24.8945 9.4967 24.9054 -0.0319089 TIMING: 604000 CPU: 1565.83, 0.00256114/step Wall: 1565.83, 0.00256114/step, 6.68457 hours remaining, 211.898438 MB of memory in use. ENERGY: 604000 589.1319 1724.7223 1740.5637 99.9916 -212218.0596 18229.2847 0.0000 0.0000 34331.9842 -155502.3812 297.7448 -189834.3654 -155411.8007 299.0683 43.6333 81.4268 559404.7633 0.7689 0.8360 LDB: ============= START OF LOAD BALANCING ============== 1569.86 LDB: ============== END OF LOAD BALANCING =============== 1569.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1569.86 LDB: ============= START OF LOAD BALANCING ============== 1570.12 LDB: Largest compute 5787 load 0.022362 is 18.8% of average load 0.119017 LDB: Average compute 0.001342 is 1.1% of average load 0.119017 LDB: TIME 1570.13 LOAD: AVG 0.119017 MAX 0.160507 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.188 MB LDB: TIME 1570.13 LOAD: AVG 0.119017 MAX 0.160507 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: TIME 1570.13 LOAD: AVG 0.119017 MAX 0.160507 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: ============== END OF LOAD BALANCING =============== 1570.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1570.13 PRESSURE: 605000 -106.179 -43.7814 150.863 -43.7825 -23.1667 75.1727 150.863 75.1728 -235.387 GPRESSURE: 605000 -86.4327 10.228 178.536 -33.4347 -30.7793 35.8823 229.771 92.745 -139.94 PRESSAVG: 605000 -5.72692 27.3333 7.95077 27.3334 16.8593 -27.471 7.9508 -27.471 -20.4442 GPRESSAVG: 605000 -5.55671 27.5509 8.29445 27.439 16.6036 -28.0111 7.68925 -27.2995 -20.3705 TIMING: 605000 CPU: 1568.4, 0.0025768/step Wall: 1568.4, 0.0025768/step, 6.72472 hours remaining, 211.957031 MB of memory in use. ENERGY: 605000 605.9307 1772.1057 1760.8876 97.7915 -211881.4945 18087.8094 0.0000 0.0000 34528.5527 -155028.4170 299.4495 -189556.9697 -154934.1528 299.4135 -121.5776 -85.7172 564161.2039 -3.1040 -3.1079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 605000 WRITING COORDINATES TO DCD FILE MD.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 -142.915 144.933 -116.855 144.933 -221.947 -47.1718 -116.854 -47.1711 -212.066 GPRESSURE: 606000 -101.872 142.585 -116.593 136.949 -166.958 -55.0202 -117.857 -161.728 -195.696 PRESSAVG: 606000 -25.1002 18.5618 22.7194 18.5618 0.893473 28.9962 22.7195 28.9962 21.9024 GPRESSAVG: 606000 -25.0487 18.8083 22.6797 18.2184 0.908746 28.8542 22.8388 28.9045 21.8208 TIMING: 606000 CPU: 1570.98, 0.00257386/step Wall: 1570.98, 0.00257386/step, 6.71635 hours remaining, 211.957031 MB of memory in use. ENERGY: 606000 605.7781 1792.0295 1755.0402 95.4550 -211872.2422 17957.7406 0.0000 0.0000 34560.2480 -155105.9508 299.7244 -189666.1988 -155011.7578 299.7676 -192.3094 -154.8422 562183.0443 -0.7681 -0.7730 PRESSURE: 607000 -76.4621 109.623 54.2103 109.623 -238.684 51.3669 54.211 51.3679 -196.185 GPRESSURE: 607000 -81.181 92.6909 13.1854 139.56 -112.829 7.25443 118.278 -15.3257 -214.141 PRESSAVG: 607000 -16.0661 -3.72594 28.1878 -3.72593 -20.4879 -24.3408 28.1878 -24.3407 21.7299 GPRESSAVG: 607000 -16.4857 -3.64593 28.265 -3.32664 -19.9654 -24.1763 28.2109 -24.3793 21.7403 TIMING: 607000 CPU: 1573.54, 0.00256608/step Wall: 1573.54, 0.00256608/step, 6.69532 hours remaining, 211.957031 MB of memory in use. ENERGY: 607000 599.8556 1724.7236 1733.1204 101.9603 -212074.1063 18140.5159 0.0000 0.0000 34473.4898 -155300.4407 298.9720 -189773.9305 -155205.1145 299.7057 -170.4434 -136.0501 563898.5064 -4.9414 -4.9036 PRESSURE: 608000 -124.213 -94.4374 144.731 -94.437 -122.506 60.3254 144.73 60.3262 108.053 GPRESSURE: 608000 -49.44 -109.494 64.4979 -57.6605 -116.059 8.58171 215.934 -24.2302 117.883 PRESSAVG: 608000 27.609 26.4012 6.98656 26.4012 -34.3142 22.5417 6.98658 22.5417 4.8677 GPRESSAVG: 608000 27.6764 25.9722 6.88473 26.4122 -34.3401 22.1835 7.11631 22.6245 4.95172 TIMING: 608000 CPU: 1576.11, 0.00256551/step Wall: 1576.11, 0.00256551/step, 6.69314 hours remaining, 211.957031 MB of memory in use. ENERGY: 608000 616.1240 1731.7762 1748.1476 112.7732 -211795.0870 18103.6611 0.0000 0.0000 34665.2757 -154817.3291 300.6352 -189482.6049 -154721.3254 299.9678 -46.2219 -15.8719 560828.4591 -0.6125 -0.5706 LDB: ============= START OF LOAD BALANCING ============== 1580.15 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1580.15 LDB: =============== DONE WITH MIGRATION ================ 1580.15 LDB: ============= START OF LOAD BALANCING ============== 1580.41 LDB: Largest compute 5787 load 0.020814 is 17.5% of average load 0.119056 LDB: Average compute 0.001333 is 1.1% of average load 0.119056 LDB: TIME 1580.41 LOAD: AVG 0.119056 MAX 0.162714 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.246 MB LDB: TIME 1580.41 LOAD: AVG 0.119056 MAX 0.162714 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: TIME 1580.41 LOAD: AVG 0.119056 MAX 0.162714 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: ============== END OF LOAD BALANCING =============== 1580.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1580.42 PRESSURE: 609000 -228.862 -16.8245 -53.4697 -16.8237 -66.3729 102.094 -53.4705 102.095 83.3431 GPRESSURE: 609000 -191.285 -32.0008 -32.978 -17.1708 -74.0737 112.099 -57.1305 141.925 153.044 PRESSAVG: 609000 -28.2939 -11.6222 -16.3135 -11.6223 2.25339 7.66183 -16.3135 7.66189 14.7312 GPRESSAVG: 609000 -28.4348 -11.6746 -15.8542 -11.4729 2.28002 8.13261 -16.5003 7.26331 14.8199 TIMING: 609000 CPU: 1578.69, 0.00258394/step Wall: 1578.69, 0.00258394/step, 6.74049 hours remaining, 210.785156 MB of memory in use. ENERGY: 609000 579.4482 1756.5395 1753.7824 93.3363 -211895.6204 18180.3018 0.0000 0.0000 34628.2575 -154903.9546 300.3142 -189532.2121 -154809.2815 300.6223 -70.6307 -37.4383 562222.7517 -3.7698 -3.7783 PRESSURE: 610000 64.9188 -34.6322 -29.9342 -34.6331 -150.375 105.726 -29.9325 105.728 118.33 GPRESSURE: 610000 83.4201 -44.2891 16.9364 -12.5442 -106.492 168.077 16.8811 21.3514 153.282 PRESSAVG: 610000 41.7463 11.6 -15.5856 11.6 1.50838 -5.61044 -15.5856 -5.61049 -33.7835 GPRESSAVG: 610000 42.1656 11.7145 -15.8813 11.3552 1.38033 -5.69059 -15.3035 -5.59031 -33.7244 TIMING: 610000 CPU: 1581.26, 0.00256528/step Wall: 1581.26, 0.00256528/step, 6.69111 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: 610000 568.7543 1823.6415 1729.5946 106.6889 -212088.8731 18349.7963 0.0000 0.0000 34522.8963 -154987.5011 299.4005 -189510.3974 -154902.7721 300.2352 10.9578 43.4036 562590.4501 3.1571 3.2739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 610000 WRITING COORDINATES TO DCD FILE MD.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 94.4479 -33.8923 29.402 -33.8931 158.326 178.887 29.4009 178.888 82.9521 GPRESSURE: 611000 134.302 16.3554 70.2025 -117.683 224.502 93.0244 61.5368 194.672 70.2249 PRESSAVG: 611000 5.61562 2.7552 20.9387 2.75518 -14.3151 0.969433 20.9387 0.969444 19.1446 GPRESSAVG: 611000 5.475 2.66476 21.0302 2.71819 -14.2234 0.501696 20.7423 1.32334 18.9144 TIMING: 611000 CPU: 1585.71, 0.00444768/step Wall: 1585.71, 0.00444768/step, 11.5998 hours remaining, 210.785156 MB of memory in use. ENERGY: 611000 584.0372 1786.8264 1726.2221 112.5621 -212252.8192 18366.7009 0.0000 0.0000 34306.3932 -155370.0773 297.5228 -189676.4705 -155273.4717 299.6077 111.9087 143.0097 561728.9810 3.4817 3.3886 PRESSURE: 612000 -126.256 -17.1239 75.5742 -17.1247 -0.810371 99.2376 75.5752 99.238 -148.5 GPRESSURE: 612000 -23.4836 2.03834 132.335 -13.1178 -32.6504 16.058 42.9751 107.374 -120.133 PRESSAVG: 612000 -20.7701 2.00137 23.5285 2.00134 36.8591 1.49267 23.5285 1.49272 -26.6144 GPRESSAVG: 612000 -20.6015 2.14742 23.532 2.23588 36.5632 1.9346 23.8608 1.59468 -26.6526 TIMING: 612000 CPU: 1588.28, 0.00256833/step Wall: 1588.28, 0.00256833/step, 6.69762 hours remaining, 210.785156 MB of memory in use. ENERGY: 612000 615.7275 1766.7701 1749.4601 108.9320 -212348.9626 18263.0095 0.0000 0.0000 34405.8009 -155439.2624 298.3849 -189845.0633 -155345.9321 299.2649 -91.8555 -58.7557 562572.2925 -3.5085 -3.5636 LDB: ============= START OF LOAD BALANCING ============== 1592.31 LDB: ============== END OF LOAD BALANCING =============== 1592.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1592.31 LDB: ============= START OF LOAD BALANCING ============== 1592.57 LDB: Largest compute 5787 load 0.019545 is 16.4% of average load 0.119039 LDB: Average compute 0.001328 is 1.1% of average load 0.119039 LDB: TIME 1592.57 LOAD: AVG 0.119039 MAX 0.165359 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.074 MB LDB: TIME 1592.57 LOAD: AVG 0.119039 MAX 0.165359 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.145 MB LDB: TIME 1592.57 LOAD: AVG 0.119039 MAX 0.165359 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.145 MB LDB: ============== END OF LOAD BALANCING =============== 1592.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1592.58 PRESSURE: 613000 -32.0333 131.334 110.406 131.334 -76.6731 51.4981 110.407 51.4983 69.6695 GPRESSURE: 613000 59.188 199.878 124.355 81.2354 -99.5697 29.6783 110.694 64.8566 98.7581 PRESSAVG: 613000 30.0923 -10.8481 12.0598 -10.8481 -16.1207 6.75123 12.0598 6.7513 -12.6294 GPRESSAVG: 613000 30.0612 -10.7793 12.0665 -11.2167 -15.8714 6.84495 12.1849 6.97289 -12.9091 TIMING: 613000 CPU: 1590.85, 0.00257556/step Wall: 1590.85, 0.00257556/step, 6.71576 hours remaining, 210.984375 MB of memory in use. ENERGY: 613000 571.6095 1811.9938 1737.3679 105.6786 -212315.6656 18173.5180 0.0000 0.0000 34581.2076 -155334.2902 299.9062 -189915.4978 -155237.6793 299.1453 -13.0123 19.4588 560477.5553 0.4474 0.4269 PRESSURE: 614000 192.859 106.921 14.3517 106.921 159.931 -46.1727 14.3511 -46.1705 -126.695 GPRESSURE: 614000 240.191 149.871 11.165 53.689 138.016 -65.0298 20.7303 -69.0945 -62.1894 PRESSAVG: 614000 21.0941 5.09161 0.0210003 5.09161 -3.91679 9.19246 0.0210036 9.19245 -14.9956 GPRESSAVG: 614000 21.2564 5.00959 -0.152737 5.37376 -3.82345 8.55458 -0.334289 9.30338 -15.1422 TIMING: 614000 CPU: 1593.42, 0.00256531/step Wall: 1593.42, 0.00256531/step, 6.68833 hours remaining, 211.187500 MB of memory in use. ENERGY: 614000 580.5511 1770.6994 1750.6946 100.2112 -212297.2640 18288.7342 0.0000 0.0000 34451.6546 -155354.7189 298.7826 -189806.3734 -155258.4747 299.0987 75.3651 105.3392 563771.1214 0.7272 0.7636 PRESSURE: 615000 -83.2607 189.614 266.244 189.614 -28.5042 -51.3443 266.244 -51.3445 -280.356 GPRESSURE: 615000 -110.301 262.731 227.583 126.865 48.3846 -52.7183 303.914 -92.5309 -243.402 PRESSAVG: 615000 -8.18795 12.1198 -41.7694 12.1199 -2.93233 12.258 -41.7694 12.2579 -4.57057 GPRESSAVG: 615000 -8.08452 12.2831 -41.8598 12.2587 -3.02739 12.6093 -41.2985 12.379 -4.44462 TIMING: 615000 CPU: 1595.98, 0.00255988/step Wall: 1595.98, 0.00255988/step, 6.67347 hours remaining, 211.187500 MB of memory in use. ENERGY: 615000 630.9144 1835.7015 1730.6307 98.6069 -211996.1704 18040.4356 0.0000 0.0000 34420.9108 -155238.9704 298.5160 -189659.8812 -155151.7505 299.6298 -130.7071 -101.7730 562569.9643 -5.2303 -5.1855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 615000 WRITING COORDINATES TO DCD FILE MD.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 -26.9396 -180.999 -173.221 -180.999 -71.2661 -27.1315 -173.221 -27.1304 -68.6378 GPRESSURE: 616000 -13.5886 -222.293 -111.88 -120.317 -39.3225 12.2475 -119.69 -72.1346 -14.6023 PRESSAVG: 616000 -3.95972 6.8944 -18.4764 6.89443 9.94397 13.1151 -18.4763 13.1151 -8.43614 GPRESSAVG: 616000 -4.08512 7.08864 -18.277 6.73108 10.3428 13.3139 -18.5078 12.7696 -8.53039 TIMING: 616000 CPU: 1598.59, 0.00260932/step Wall: 1598.59, 0.00260932/step, 6.80163 hours remaining, 211.187500 MB of memory in use. ENERGY: 616000 607.3374 1794.5997 1755.5835 95.4118 -212658.1688 18426.2481 0.0000 0.0000 34846.0091 -155132.9791 302.2027 -189978.9882 -155042.5753 299.7423 -55.6145 -22.5045 561990.9761 -0.8173 -0.7576 LDB: ============= START OF LOAD BALANCING ============== 1602.62 LDB: ============== END OF LOAD BALANCING =============== 1602.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1602.62 LDB: ============= START OF LOAD BALANCING ============== 1602.88 LDB: Largest compute 5787 load 0.019894 is 16.7% of average load 0.119009 LDB: Average compute 0.001330 is 1.1% of average load 0.119009 LDB: TIME 1602.89 LOAD: AVG 0.119009 MAX 0.164209 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.016 MB LDB: TIME 1602.89 LOAD: AVG 0.119009 MAX 0.164209 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.219 MB LDB: TIME 1602.89 LOAD: AVG 0.119009 MAX 0.164209 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.219 MB LDB: ============== END OF LOAD BALANCING =============== 1602.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1602.89 PRESSURE: 617000 -37.263 108.959 -34.2131 108.959 -211.735 44.3442 -34.2123 44.343 -128.333 GPRESSURE: 617000 47.6651 127.158 48.8472 56.1425 -206.156 58.6246 -49.2756 -47.8982 -127.974 PRESSAVG: 617000 10.5937 -57.5711 -31.4521 -57.5711 -31.3115 14.6672 -31.4521 14.6672 17.3476 GPRESSAVG: 617000 10.7552 -57.5816 -31.0939 -57.3087 -31.5561 14.2642 -31.7753 14.7409 17.2477 TIMING: 617000 CPU: 1601.17, 0.00258241/step Wall: 1601.17, 0.00258241/step, 6.73076 hours remaining, 211.957031 MB of memory in use. ENERGY: 617000 608.9892 1770.7182 1763.1649 106.2029 -211721.5446 17954.9651 0.0000 0.0000 34361.0332 -155156.4711 297.9967 -189517.5043 -155066.1636 299.7670 -125.7769 -95.4882 562437.8957 -1.1234 -1.1844 PRESSURE: 618000 -112.458 33.3849 49.3105 33.384 -331.394 73.3332 49.3099 73.3312 -113.792 GPRESSURE: 618000 -97.9527 22.209 112.582 19.9876 -291.619 11.4397 5.39027 82.2517 -72.9467 PRESSAVG: 618000 14.2322 4.4513 10.4643 4.45128 -36.1871 -2.09586 10.4643 -2.09581 36.6839 GPRESSAVG: 618000 14.0453 3.96621 9.86837 4.60746 -36.0757 -1.90969 10.6852 -2.29779 36.8155 TIMING: 618000 CPU: 1603.73, 0.00256523/step Wall: 1603.73, 0.00256523/step, 6.68527 hours remaining, 212.160156 MB of memory in use. ENERGY: 618000 616.8066 1789.3678 1753.0140 100.4796 -212112.3670 18036.3560 0.0000 0.0000 34573.9259 -155242.4170 299.8430 -189816.3429 -155150.8279 299.7425 -185.8812 -154.1728 563647.4185 4.9097 4.9284 PRESSURE: 619000 19.3506 -47.8471 3.45138 -47.8465 -147 -23.7548 3.45121 -23.753 -47.6591 GPRESSURE: 619000 28.554 -75.0685 97.7044 -30.9944 -159.277 -20.9134 -30.4871 -63.6845 50.9069 PRESSAVG: 619000 69.5041 -0.426821 -13.8098 -0.426808 -50.6108 1.70198 -13.8098 1.702 -27.1913 GPRESSAVG: 619000 69.4921 -0.163868 -13.958 -0.658592 -50.723 1.15233 -13.8504 2.27476 -27.1313 TIMING: 619000 CPU: 1606.3, 0.00257051/step Wall: 1606.3, 0.00257051/step, 6.69831 hours remaining, 212.160156 MB of memory in use. ENERGY: 619000 576.1731 1782.9654 1733.6800 100.6545 -212271.2403 18178.4237 0.0000 0.0000 34553.9505 -155345.3931 299.6698 -189899.3436 -155254.8779 298.9363 -58.4363 -26.6053 562022.8771 -2.7660 -2.7874 PRESSURE: 620000 -177.371 -112.999 -73.8164 -113 -115.331 33.2159 -73.8163 33.2144 33.5467 GPRESSURE: 620000 -143.579 -51.0616 -40.0577 -104.772 -81.649 36.1563 -143.745 83.9249 80.5939 PRESSAVG: 620000 30.7563 -20.489 9.90241 -20.4891 -23.6085 -1.96525 9.90242 -1.96525 -8.06454 GPRESSAVG: 620000 30.7592 -20.9844 9.62954 -20.029 -23.6787 -1.48276 9.74598 -2.04017 -7.96308 TIMING: 620000 CPU: 1608.86, 0.00256017/step Wall: 1608.86, 0.00256017/step, 6.67066 hours remaining, 212.160156 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: 620000 608.6523 1786.1233 1731.9471 89.7819 -212139.1495 18032.9358 0.0000 0.0000 34286.7935 -155602.9156 297.3529 -189889.7091 -155512.5226 299.0541 -86.3852 -48.2112 561432.8879 -0.3056 -0.2942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 620000 WRITING COORDINATES TO DCD FILE MD.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 ============== 1612.92 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1612.92 LDB: =============== DONE WITH MIGRATION ================ 1612.92 LDB: ============= START OF LOAD BALANCING ============== 1613.18 LDB: Largest compute 5787 load 0.020038 is 16.8% of average load 0.119009 LDB: Average compute 0.001325 is 1.1% of average load 0.119009 LDB: TIME 1613.18 LOAD: AVG 0.119009 MAX 0.165469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.445 MB LDB: TIME 1613.18 LOAD: AVG 0.119009 MAX 0.165469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 1613.18 LOAD: AVG 0.119009 MAX 0.165469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1613.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1613.19 PRESSURE: 621000 148.24 -72.1926 85.3838 -72.1926 -67.7868 17.9406 85.3833 17.9407 17.2305 GPRESSURE: 621000 205.677 -113.545 61.5037 -59.2885 -34.0825 18.169 89.4024 -50.8391 22.4721 PRESSAVG: 621000 -27.8388 -12.5367 15.6856 -12.5367 1.91069 -12.4768 15.6856 -12.4768 24.1364 GPRESSAVG: 621000 -28.003 -12.4821 15.9076 -12.6885 2.18872 -12.1029 15.6864 -12.8918 24.0433 TIMING: 621000 CPU: 1611.46, 0.00259854/step Wall: 1611.46, 0.00259854/step, 6.76991 hours remaining, 210.511719 MB of memory in use. ENERGY: 621000 573.9274 1698.0659 1738.1794 97.7566 -212687.1045 18427.4508 0.0000 0.0000 34532.8193 -155618.9051 299.4865 -190151.7244 -155521.3763 298.3119 32.5613 64.6888 560221.9923 -0.5972 -0.5903 PRESSURE: 622000 17.3208 83.1347 92.4367 83.1348 155.814 -64.631 92.4358 -64.6303 301.557 GPRESSURE: 622000 81.388 114.177 124.368 16.9141 230.062 -105.942 121.163 -34.7758 268.212 PRESSAVG: 622000 44.5372 -2.45329 34.3267 -2.45329 22.4235 -11.6215 34.3267 -11.6214 -33.4638 GPRESSAVG: 622000 44.9901 -3.08863 34.2063 -2.36834 22.0956 -12.1299 34.2041 -11.2413 -33.5495 TIMING: 622000 CPU: 1614.03, 0.00256621/step Wall: 1614.03, 0.00256621/step, 6.68498 hours remaining, 210.710938 MB of memory in use. ENERGY: 622000 610.1656 1762.3795 1745.5658 98.8099 -212857.3182 18766.1350 0.0000 0.0000 34412.4746 -155461.7878 298.4428 -189874.2624 -155374.7926 298.6990 158.2305 193.2208 562362.8740 11.1657 11.1787 PRESSURE: 623000 32.0279 -11.5779 -120.646 -11.5775 28.8508 165.497 -120.645 165.497 -101.519 GPRESSURE: 623000 55.6062 22.7247 -152.447 -56.6336 26.3024 161.411 -66.3049 131.001 -33.1739 PRESSAVG: 623000 -20.441 36.8841 -12.8762 36.8841 -3.66049 1.76154 -12.8762 1.76155 35.1837 GPRESSAVG: 623000 -20.6535 37.0156 -12.6179 36.9248 -3.67664 1.93849 -12.5697 1.29309 35.4624 TIMING: 623000 CPU: 1616.59, 0.00256047/step Wall: 1616.59, 0.00256047/step, 6.66932 hours remaining, 210.710938 MB of memory in use. ENERGY: 623000 628.1950 1782.6638 1746.1421 113.7726 -212533.9989 18442.4817 0.0000 0.0000 34231.0623 -155589.6815 296.8695 -189820.7438 -155505.4116 298.6241 -13.5467 16.2449 561333.5090 3.6941 3.7108 PRESSURE: 624000 -283.482 10.4742 35.6122 10.4739 -10.4376 -23.6286 35.6125 -23.6291 -91.6724 GPRESSURE: 624000 -269.454 48.1699 16.3274 -59.0082 35.3392 -29.3802 28.8591 -1.26774 -55.429 PRESSAVG: 624000 6.71858 27.9958 12.9271 27.9958 -23.9373 24.7963 12.9271 24.7963 9.45641 GPRESSAVG: 624000 6.73773 28.4529 13.0083 27.8306 -23.8901 24.5078 13.177 25.6754 9.38331 TIMING: 624000 CPU: 1619.15, 0.00256283/step Wall: 1619.15, 0.00256283/step, 6.67475 hours remaining, 210.710938 MB of memory in use. ENERGY: 624000 613.5350 1746.6186 1774.1717 98.2119 -212254.2902 18154.1495 0.0000 0.0000 34479.8976 -155387.7059 299.0276 -189867.6036 -155282.3259 298.3449 -128.5307 -96.5145 561612.9737 -2.5874 -2.5897 LDB: ============= START OF LOAD BALANCING ============== 1623.19 LDB: ============== END OF LOAD BALANCING =============== 1623.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1623.19 LDB: ============= START OF LOAD BALANCING ============== 1623.45 LDB: Largest compute 5787 load 0.020428 is 17.2% of average load 0.119099 LDB: Average compute 0.001331 is 1.1% of average load 0.119099 LDB: TIME 1623.45 LOAD: AVG 0.119099 MAX 0.165224 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 1623.45 LOAD: AVG 0.119099 MAX 0.165224 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: TIME 1623.45 LOAD: AVG 0.119099 MAX 0.165224 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1623.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1623.46 PRESSURE: 625000 4.68248 40.5058 -67.0423 40.5056 65.2483 -128.725 -67.0423 -128.726 25.0562 GPRESSURE: 625000 80.29 49.4959 -96.3896 80.1537 37.5166 -160.379 -79.436 -125.007 55.5023 PRESSAVG: 625000 -8.13432 12.3111 13.4193 12.3111 -4.79772 -3.54854 13.4193 -3.54856 12.1696 GPRESSAVG: 625000 -8.18985 12.3691 13.2592 12.3035 -4.72451 -3.44882 13.168 -3.86844 12.2448 TIMING: 625000 CPU: 1621.74, 0.00258439/step Wall: 1621.74, 0.00258439/step, 6.73019 hours remaining, 211.281250 MB of memory in use. ENERGY: 625000 594.2109 1785.9082 1766.0594 104.7430 -212236.5564 18098.9600 0.0000 0.0000 34571.8079 -155314.8671 299.8246 -189886.6750 -155221.0888 298.9897 31.6623 57.7696 560971.1942 -0.2541 -0.2232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 625000 WRITING COORDINATES TO DCD FILE MD.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 -163.852 77.4337 -73.3142 77.4348 -151.073 7.50136 -73.3146 7.50024 -241.796 GPRESSURE: 626000 -84.5796 95.027 -31.1248 95.5618 -91.3248 8.81811 -14.5098 -54.7673 -288.718 PRESSAVG: 626000 7.21857 11.5225 31.7617 11.5225 -6.85199 -35.1344 31.7617 -35.1344 2.39065 GPRESSAVG: 626000 7.12319 10.919 32.0298 11.9801 -6.52104 -35.0244 31.8462 -35.1691 2.29419 TIMING: 626000 CPU: 1624.43, 0.00269861/step Wall: 1624.43, 0.00269861/step, 7.02689 hours remaining, 211.281250 MB of memory in use. ENERGY: 626000 613.9702 1842.6622 1751.4430 99.9514 -211748.7353 17886.0424 0.0000 0.0000 34206.6386 -155348.0275 296.6577 -189554.6662 -155261.1897 299.2212 -185.5736 -154.8741 563986.0914 0.9191 0.9654 PRESSURE: 627000 -500.506 -116.014 -204.065 -116.015 -46.0379 192.293 -204.065 192.292 -426.908 GPRESSURE: 627000 -439.698 -124.862 -168.715 -157.21 -7.07616 157.347 -217.679 219.374 -419.609 PRESSAVG: 627000 -42.8551 12.9419 -2.71421 12.9419 34.8063 15.75 -2.71424 15.75 23.3305 GPRESSAVG: 627000 -42.654 13.1694 -2.4388 12.5679 34.8086 15.874 -3.20747 15.4865 23.4096 TIMING: 627000 CPU: 1627, 0.00256519/step Wall: 1627, 0.00256519/step, 6.67877 hours remaining, 211.281250 MB of memory in use. ENERGY: 627000 637.9263 1742.0402 1751.1522 91.4001 -211974.8899 17902.9939 0.0000 0.0000 34535.7482 -155313.6291 299.5119 -189849.3773 -155223.9938 299.2235 -324.4838 -288.7942 562375.1134 5.0939 5.1880 PRESSURE: 628000 114.711 58.6789 310.734 58.6801 -2.98523 -4.02889 310.734 -4.02835 37.4587 GPRESSURE: 628000 138.899 52.7674 337.537 -0.705048 31.6047 -41.0756 323.968 24.4104 95.0295 PRESSAVG: 628000 -29.3052 -3.26708 0.466702 -3.26707 34.5761 1.89982 0.466703 1.89978 13.1615 GPRESSAVG: 628000 -29.4043 -3.2378 -0.117964 -2.94207 34.7085 2.10197 1.11546 2.07886 13.1128 TIMING: 628000 CPU: 1629.56, 0.0025642/step Wall: 1629.56, 0.0025642/step, 6.67546 hours remaining, 211.281250 MB of memory in use. ENERGY: 628000 587.7226 1751.4148 1746.8316 103.4417 -212265.3771 18261.0682 0.0000 0.0000 34273.6553 -155541.2429 297.2389 -189814.8981 -155445.9132 299.2133 49.7282 88.5111 560609.9851 6.1441 6.1390 LDB: ============= START OF LOAD BALANCING ============== 1633.6 LDB: ============== END OF LOAD BALANCING =============== 1633.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1633.6 LDB: ============= START OF LOAD BALANCING ============== 1633.86 LDB: Largest compute 5787 load 0.020243 is 17.0% of average load 0.118996 LDB: Average compute 0.001332 is 1.1% of average load 0.118996 LDB: TIME 1633.86 LOAD: AVG 0.118996 MAX 0.16516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.824 MB LDB: TIME 1633.86 LOAD: AVG 0.118996 MAX 0.16516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.027 MB LDB: TIME 1633.86 LOAD: AVG 0.118996 MAX 0.16516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.027 MB LDB: ============== END OF LOAD BALANCING =============== 1633.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1633.87 PRESSURE: 629000 -94.9355 -56.4963 31.7519 -56.4975 -35.9866 100.387 31.7523 100.387 124.091 GPRESSURE: 629000 -65.4918 -170.247 7.92591 50.6637 41.0159 54.9347 37.9978 26.9898 120.595 PRESSAVG: 629000 13.4241 6.58111 -3.54042 6.5811 -11.3523 8.8989 -3.54043 8.89892 14.285 GPRESSAVG: 629000 13.2078 6.81984 -3.16392 6.38433 -11.2391 8.73266 -4.15306 8.56609 14.3523 TIMING: 629000 CPU: 1632.14, 0.00258098/step Wall: 1632.14, 0.00258098/step, 6.71844 hours remaining, 212.054688 MB of memory in use. ENERGY: 629000 601.1932 1749.8881 1781.4130 103.8752 -212462.7021 18242.5052 0.0000 0.0000 34459.4573 -155524.3700 298.8503 -189983.8273 -155428.8694 298.5311 -2.2769 32.0396 562062.9563 5.4523 5.4404 PRESSURE: 630000 183.012 65.9186 61.5905 65.9177 66.1062 130.075 61.5892 130.074 187.216 GPRESSURE: 630000 265 66.2877 0.971397 104.471 95.6508 105.283 124.178 113.393 172.601 PRESSAVG: 630000 3.74489 6.69604 16.6596 6.69606 -5.3911 7.01944 16.6596 7.01945 -12.3382 GPRESSAVG: 630000 3.88328 6.82203 16.4929 6.59551 -5.37443 7.14374 17.0693 6.65605 -12.6918 TIMING: 630000 CPU: 1634.72, 0.00257038/step Wall: 1634.72, 0.00257038/step, 6.69012 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: 630000 594.2187 1837.8423 1729.9426 107.9288 -212670.5744 18417.3060 0.0000 0.0000 34328.8144 -155654.5216 297.7173 -189983.3360 -155564.3838 298.7433 145.4446 177.7506 560251.8521 -4.6615 -4.7276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 630000 WRITING COORDINATES TO DCD FILE MD.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 93.8545 -120.177 13.2086 -120.178 30.9963 -154.593 13.209 -154.592 -105.276 GPRESSURE: 631000 143.447 -150.901 -3.6627 -79.0783 113.109 -149.613 -2.26068 -46.2737 -132.266 PRESSAVG: 631000 4.00584 -22.1923 28.8767 -22.1923 4.49884 9.71265 28.8767 9.71267 2.5579 GPRESSAVG: 631000 4.14346 -22.3564 29.0065 -21.7135 4.22237 9.79594 28.8636 9.92351 2.49208 TIMING: 631000 CPU: 1637.31, 0.00259278/step Wall: 1637.31, 0.00259278/step, 6.74771 hours remaining, 212.054688 MB of memory in use. ENERGY: 631000 608.5620 1795.5504 1744.4882 103.0581 -212758.6954 18354.1998 0.0000 0.0000 34466.6560 -155686.1808 298.9127 -190152.8368 -155591.6950 298.7609 6.5251 41.4298 561469.4814 3.6875 3.6193 PRESSURE: 632000 412.661 99.3463 19.2113 99.3474 -35.7019 30.2466 19.2105 30.248 111.979 GPRESSURE: 632000 488.135 188.024 23.2962 -28.8043 4.04998 102.146 32.8797 -29.5306 88.6161 PRESSAVG: 632000 37.0127 -21.1812 5.9614 -21.1812 17.7053 -11.0231 5.9614 -11.023 -33.722 GPRESSAVG: 632000 36.8119 -21.5662 5.78322 -21.1852 17.6238 -10.9325 6.02414 -11.0346 -33.7218 TIMING: 632000 CPU: 1639.87, 0.00256593/step Wall: 1639.87, 0.00256593/step, 6.67711 hours remaining, 212.054688 MB of memory in use. ENERGY: 632000 609.3648 1795.2081 1758.8144 103.8506 -212956.5742 18619.2455 0.0000 0.0000 34681.0877 -155389.0030 300.7724 -190070.0907 -155302.5991 298.5609 162.9795 193.6003 560726.1419 6.9987 6.9046 LDB: ============= START OF LOAD BALANCING ============== 1643.91 LDB: ============== END OF LOAD BALANCING =============== 1643.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1643.91 LDB: ============= START OF LOAD BALANCING ============== 1644.17 LDB: Largest compute 5787 load 0.020300 is 17.1% of average load 0.119034 LDB: Average compute 0.001341 is 1.1% of average load 0.119034 LDB: TIME 1644.17 LOAD: AVG 0.119034 MAX 0.163613 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.156 MB LDB: TIME 1644.17 LOAD: AVG 0.119034 MAX 0.163613 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 1644.17 LOAD: AVG 0.119034 MAX 0.163613 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: ============== END OF LOAD BALANCING =============== 1644.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1644.18 PRESSURE: 633000 -64.1932 94.4972 -28.8236 94.4966 -185.787 21.5096 -28.8228 21.5087 -288.479 GPRESSURE: 633000 27.5194 60.7322 17.9938 91.5987 -181.229 98.3191 -104.621 14.2406 -286.242 PRESSAVG: 633000 1.70731 1.04942 -1.22619 1.04942 -5.07886 -2.30876 -1.22617 -2.30879 -9.74296 GPRESSAVG: 633000 1.76665 1.53294 -1.01423 0.828189 -4.96192 -2.26712 -0.991966 -2.17017 -9.72212 TIMING: 633000 CPU: 1642.45, 0.00257951/step Wall: 1642.45, 0.00257951/step, 6.71174 hours remaining, 211.214844 MB of memory in use. ENERGY: 633000 606.6912 1772.7311 1763.8290 96.3734 -212066.0434 18111.2080 0.0000 0.0000 34452.6316 -155262.5789 298.7911 -189715.2106 -155157.6877 299.6310 -179.4862 -146.6506 563946.1371 -4.3715 -4.3058 PRESSURE: 634000 -7.61978 -0.65615 -34.4077 -0.655256 -57.0349 -127.774 -34.4066 -127.775 -1.99596 GPRESSURE: 634000 -4.4411 -59.8815 -20.4001 -33.0306 -14.478 -49.6708 -33.6418 -202.976 53.0255 PRESSAVG: 634000 12.0091 -16.2362 -33.6452 -16.2362 -1.78873 11.0607 -33.6451 11.0608 -8.26347 GPRESSAVG: 634000 11.4785 -16.1086 -34.055 -15.8718 -1.43978 10.5126 -33.5091 10.9372 -8.24123 TIMING: 634000 CPU: 1645.02, 0.00256166/step Wall: 1645.02, 0.00256166/step, 6.6646 hours remaining, 211.417969 MB of memory in use. ENERGY: 634000 584.9640 1768.3111 1779.9298 97.3454 -212737.5449 18473.7873 0.0000 0.0000 34442.5317 -155590.6755 298.7035 -190033.2072 -155497.3182 299.1012 -22.2169 11.3688 564840.1621 0.6523 0.5992 PRESSURE: 635000 91.579 -167.127 -43.1616 -167.126 -215.657 65.5912 -43.1621 65.5911 73.5443 GPRESSURE: 635000 139.653 -180.593 -25.9473 -152.105 -192.973 70.0197 -111.413 174.458 94.6303 PRESSAVG: 635000 -7.48381 27.8316 -15.349 27.8316 6.18793 24.0652 -15.3491 24.0652 10.139 GPRESSAVG: 635000 -6.81054 27.9951 -15.0146 27.7518 5.40046 24.0559 -15.3813 24.1852 9.93494 TIMING: 635000 CPU: 1647.57, 0.00255724/step Wall: 1647.57, 0.00255724/step, 6.65238 hours remaining, 211.417969 MB of memory in use. ENERGY: 635000 599.9705 1806.4128 1745.3543 93.2151 -212547.4949 18229.0977 0.0000 0.0000 34364.1084 -155709.3361 298.0234 -190073.4445 -155616.4320 298.5936 -16.8446 13.7701 561473.0025 2.9477 2.8416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 635000 WRITING COORDINATES TO DCD FILE MD.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 -133.601 -32.6133 -146.701 -32.6142 -276.096 -23.2893 -146.701 -23.2909 -93.9753 GPRESSURE: 636000 -67.4549 47.3655 -147.176 -66.8649 -215.661 37.1866 -57.0967 -2.83285 -126.403 PRESSAVG: 636000 -18.5197 3.38261 9.64288 3.38258 18.698 -9.5105 9.64289 -9.51056 -1.86237 GPRESSAVG: 636000 -18.4135 3.05199 9.92025 3.31339 18.8266 -9.09279 9.41967 -9.98024 -2.01945 TIMING: 636000 CPU: 1650.15, 0.00257975/step Wall: 1650.15, 0.00257975/step, 6.71021 hours remaining, 211.417969 MB of memory in use. ENERGY: 636000 627.2191 1815.0776 1730.7602 116.5220 -212186.9740 17956.6132 0.0000 0.0000 34184.3797 -155756.4022 296.4647 -189940.7818 -155661.4505 298.2342 -167.8910 -136.5064 561777.8572 -0.5614 -0.5354 LDB: ============= START OF LOAD BALANCING ============== 1654.18 LDB: ============== END OF LOAD BALANCING =============== 1654.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1654.18 LDB: ============= START OF LOAD BALANCING ============== 1654.44 LDB: Largest compute 5787 load 0.019496 is 16.4% of average load 0.119006 LDB: Average compute 0.001332 is 1.1% of average load 0.119006 LDB: TIME 1654.44 LOAD: AVG 0.119006 MAX 0.164715 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.02 MB LDB: TIME 1654.44 LOAD: AVG 0.119006 MAX 0.164715 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.098 MB LDB: TIME 1654.44 LOAD: AVG 0.119006 MAX 0.164715 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1654.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1654.45 PRESSURE: 637000 91.5722 73.0891 63.1601 73.0898 -31.4484 -63.0491 63.1595 -63.0475 -86.1838 GPRESSURE: 637000 64.8475 30.6371 72.4291 83.8219 -5.06945 -80.5975 68.1631 -52.556 21.1921 PRESSAVG: 637000 0.422939 18.8879 20.2445 18.8879 -25.5781 -4.1059 20.2445 -4.1059 29.1059 GPRESSAVG: 637000 -0.0658622 19.0464 20.0354 19.2762 -25.4067 -4.81686 20.2381 -3.39388 29.4611 TIMING: 637000 CPU: 1652.72, 0.00256855/step Wall: 1652.72, 0.00256855/step, 6.68037 hours remaining, 210.644531 MB of memory in use. ENERGY: 637000 596.3524 1806.2248 1732.3448 116.4705 -212197.1043 18112.4395 0.0000 0.0000 34445.2774 -155387.9949 298.7273 -189833.2722 -155291.5873 298.0991 -8.6866 26.9901 560013.3184 1.3169 1.3295 PRESSURE: 638000 55.9225 -22.8959 -145.578 -22.8948 -215.212 -74.2772 -145.578 -74.2761 -200.616 GPRESSURE: 638000 49.4507 20.8869 -131.509 -80.0408 -142.529 -40.5746 -109.06 -67.6013 -171.753 PRESSAVG: 638000 12.2052 4.02466 -7.07267 4.0247 13.2765 21.6199 -7.0727 21.6199 -6.69434 GPRESSAVG: 638000 12.4426 4.12683 -6.9084 3.20441 13.2558 22.2828 -7.27882 21.333 -7.10844 TIMING: 638000 CPU: 1655.29, 0.00256477/step Wall: 1655.29, 0.00256477/step, 6.66983 hours remaining, 210.843750 MB of memory in use. ENERGY: 638000 605.4410 1788.3381 1739.2047 112.8051 -212389.3374 18221.9203 0.0000 0.0000 34362.6384 -155558.9899 298.0106 -189921.6283 -155457.0977 298.8330 -119.9687 -88.2772 562360.7042 6.2625 6.1966 PRESSURE: 639000 -126.794 -2.31568 133.311 -2.31536 121.111 -54.3254 133.311 -54.3242 0.744231 GPRESSURE: 639000 -75.097 -21.6474 155.731 37.9804 179.566 -22.7285 123.699 -46.5249 -11.9426 PRESSAVG: 639000 -12.5159 -42.3997 13.2722 -42.3997 23.0551 11.9977 13.2722 11.9977 -24.2995 GPRESSAVG: 639000 -12.6342 -42.2175 13.1677 -41.7219 22.9906 11.7908 14.2449 12.2807 -23.9806 TIMING: 639000 CPU: 1657.85, 0.00256223/step Wall: 1657.85, 0.00256223/step, 6.66251 hours remaining, 210.843750 MB of memory in use. ENERGY: 639000 598.2906 1776.0427 1764.8662 103.9835 -212522.0398 18132.2051 0.0000 0.0000 34455.8381 -155690.8136 298.8189 -190146.6517 -155606.5776 298.8187 -1.6464 30.8422 560906.5639 -4.5868 -4.5414 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 640000 123.068 77.0577 29.3733 77.0576 37.8427 -52.2859 29.372 -52.2866 -216.765 GPRESSURE: 640000 176.946 81.0747 91.1614 69.4292 73.733 -84.5869 -51.1927 -17.3236 -217.425 PRESSAVG: 640000 -38.0746 28.4289 18.9278 28.429 24.0296 0.131032 18.9278 0.13098 13.1487 GPRESSAVG: 640000 -38.1742 27.6772 18.6668 28.4142 24.1914 -0.411792 18.5515 -0.0617697 12.6657 TIMING: 640000 CPU: 1660.83, 0.00298653/step Wall: 1660.83, 0.00298653/step, 7.76497 hours remaining, 210.972656 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: 640000 643.7054 1811.9568 1756.4510 99.0117 -212361.2291 18212.4394 0.0000 0.0000 34445.8197 -155391.8451 298.7320 -189837.6648 -155303.7904 298.4634 -18.6180 11.0845 561031.0981 -0.2988 -0.4390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 640000 LDB: ============= START OF LOAD BALANCING ============== 1664.88 LDB: ============== END OF LOAD BALANCING =============== 1664.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1664.88 LDB: ============= START OF LOAD BALANCING ============== 1665.14 LDB: Largest compute 5787 load 0.019709 is 16.6% of average load 0.118998 LDB: Average compute 0.001336 is 1.1% of average load 0.118998 LDB: TIME 1665.14 LOAD: AVG 0.118998 MAX 0.16767 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.766 MB LDB: TIME 1665.14 LOAD: AVG 0.118998 MAX 0.16767 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.836 MB LDB: TIME 1665.14 LOAD: AVG 0.118998 MAX 0.16767 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1665.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1665.15 PRESSURE: 641000 2.04656 -93.2222 -31.2941 -93.2225 -259.595 191.584 -31.2947 191.582 30.1527 GPRESSURE: 641000 42.8737 -137.124 1.54962 -81.8212 -225.502 199.736 5.9838 169.875 60.0828 PRESSAVG: 641000 31.48 -7.8927 15.6915 -7.89264 -28.2832 -8.82876 15.6915 -8.8288 -3.43822 GPRESSAVG: 641000 31.536 -7.64168 16.2892 -7.69497 -28.2694 -8.65683 15.3986 -8.70416 -3.35448 TIMING: 641000 CPU: 1663.42, 0.00258338/step Wall: 1663.42, 0.00258338/step, 6.71606 hours remaining, 211.988281 MB of memory in use. ENERGY: 641000 589.6668 1835.5371 1744.5217 113.1440 -212271.7488 18093.8548 0.0000 0.0000 34502.8473 -155392.1772 299.2266 -189895.0244 -155300.8428 299.3632 -75.7984 -40.8484 561256.0625 -0.0805 -0.0293 PRESSURE: 642000 -189.024 -150.113 -154.264 -150.113 -233.887 -193.367 -154.264 -193.366 -231.997 GPRESSURE: 642000 -125.628 -150.754 -171.196 -48.366 -232.745 -197.737 -217.504 -191.798 -200.537 PRESSAVG: 642000 -22.7727 -10.4284 0.651541 -10.4284 -1.42008 -3.07456 0.651515 -3.07457 11.6791 GPRESSAVG: 642000 -22.8583 -10.2094 0.418595 -10.5906 -1.40536 -3.21307 0.589985 -3.44193 11.7818 TIMING: 642000 CPU: 1665.98, 0.00256125/step Wall: 1665.98, 0.00256125/step, 6.65782 hours remaining, 212.058594 MB of memory in use. ENERGY: 642000 580.6082 1816.2759 1739.2212 97.2718 -211861.7583 17934.7587 0.0000 0.0000 34267.2183 -155426.4043 297.1831 -189693.6226 -155330.3071 298.9578 -218.3024 -186.3030 562815.0950 -4.1712 -4.1606 PRESSURE: 643000 -155.176 109.588 25.3152 109.587 -147.596 -185.564 25.3148 -185.564 -98.8465 GPRESSURE: 643000 -85.8918 169.47 9.00313 30.4952 -192.857 -159.728 128.033 -269.789 -28.1973 PRESSAVG: 643000 -0.660814 -2.46919 0.204258 -2.46919 12.1208 -15.0909 0.204249 -15.0909 7.82007 GPRESSAVG: 643000 -0.320888 -2.28012 0.2317 -3.06371 11.8764 -15.0948 0.513588 -14.9135 7.74353 TIMING: 643000 CPU: 1668.55, 0.00256737/step Wall: 1668.55, 0.00256737/step, 6.67303 hours remaining, 212.058594 MB of memory in use. ENERGY: 643000 579.3039 1808.0544 1744.7850 106.3658 -212413.5562 18162.0452 0.0000 0.0000 34371.9805 -155641.0213 298.0916 -190013.0017 -155541.8512 298.5780 -133.8728 -102.3153 562406.0068 6.4267 6.4330 PRESSURE: 644000 171.022 -24.4162 2.02847 -24.4159 70.691 24.9967 2.02936 24.9967 -222.489 GPRESSURE: 644000 158.168 -19.6672 75.0575 -33.0934 116.684 -32.4008 -22.4846 73.5887 -150.223 PRESSAVG: 644000 12.0259 -24.2641 -13.8115 -24.2641 -16.9548 -22.4804 -13.8115 -22.4804 8.62188 GPRESSAVG: 644000 12.1176 -24.6909 -13.6716 -23.8161 -16.8639 -22.2142 -13.8982 -22.721 8.57668 TIMING: 644000 CPU: 1671.11, 0.00256861/step Wall: 1671.11, 0.00256861/step, 6.67553 hours remaining, 212.058594 MB of memory in use. ENERGY: 644000 588.6691 1758.4618 1760.5251 95.5269 -212532.0867 18206.6578 0.0000 0.0000 34389.3839 -155732.8621 298.2426 -190122.2460 -155636.2580 297.7579 6.4080 41.5430 560567.9297 1.2310 1.2768 LDB: ============= START OF LOAD BALANCING ============== 1675.15 LDB: ============== END OF LOAD BALANCING =============== 1675.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1675.15 LDB: ============= START OF LOAD BALANCING ============== 1675.41 LDB: Largest compute 5787 load 0.020423 is 17.2% of average load 0.119012 LDB: Average compute 0.001341 is 1.1% of average load 0.119012 LDB: TIME 1675.41 LOAD: AVG 0.119012 MAX 0.16667 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 1675.41 LOAD: AVG 0.119012 MAX 0.16667 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: TIME 1675.41 LOAD: AVG 0.119012 MAX 0.16667 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1675.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1675.42 WRITING COORDINATES TO DCD FILE MD.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: 645000 211.964 -110.01 -181.506 -110.011 228.042 -55.0391 -181.506 -55.0389 310.27 GPRESSURE: 645000 251.052 -20.7305 -97.7601 -155.797 281.167 19.7922 -253.634 -78.1652 301.733 PRESSAVG: 645000 8.47868 23.3304 -27.482 23.3304 -7.76953 -18.6944 -27.4819 -18.6944 5.30793 GPRESSAVG: 645000 8.42276 23.4712 -27.7951 23.4639 -7.84746 -18.7536 -27.359 -18.4282 5.1974 TIMING: 645000 CPU: 1673.9, 0.00278555/step Wall: 1673.9, 0.00278555/step, 7.23855 hours remaining, 213.269531 MB of memory in use. ENERGY: 645000 616.7076 1797.6723 1742.1594 112.2545 -212797.9129 18564.5909 0.0000 0.0000 34626.3361 -155338.1923 300.2975 -189964.5284 -155246.5337 299.1882 250.0920 277.9841 560560.3513 2.0057 1.9242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 645000 PRESSURE: 646000 -98.8143 -106.552 24.3618 -106.552 -29.8239 254.621 24.3617 254.62 -113.421 GPRESSURE: 646000 -44.5519 -107.727 0.761727 -84.5501 -12.6905 188.711 -2.61333 295.391 -67.8118 PRESSAVG: 646000 -28.4266 9.24648 -3.95671 9.24649 39.9971 -25.041 -3.95672 -25.041 -18.0496 GPRESSAVG: 646000 -28.7332 9.35087 -4.00955 9.04463 40.0111 -25.0189 -4.07586 -25.0944 -17.5986 TIMING: 646000 CPU: 1676.47, 0.0025668/step Wall: 1676.47, 0.0025668/step, 6.66941 hours remaining, 213.269531 MB of memory in use. ENERGY: 646000 618.2717 1775.0459 1749.9327 104.6695 -212365.9659 18158.3830 0.0000 0.0000 34298.9064 -155660.7567 297.4579 -189959.6631 -155566.8702 298.9461 -80.6864 -41.6847 561441.1787 -2.1597 -2.1069 PRESSURE: 647000 -208.2 44.0575 7.92438 44.0571 -192.352 58.0114 7.92495 58.0085 -100.826 GPRESSURE: 647000 -199.294 112.303 107.218 15.5578 -140.393 67.8005 -37.7128 74.9293 -53.252 PRESSAVG: 647000 3.85881 4.72373 -41.8028 4.72371 -17.98 -10.1702 -41.8028 -10.1701 -10.8625 GPRESSAVG: 647000 4.11661 5.33682 -41.5945 4.29816 -17.9088 -10.1198 -42.2154 -9.92756 -11.164 TIMING: 647000 CPU: 1679.03, 0.00256375/step Wall: 1679.03, 0.00256375/step, 6.66077 hours remaining, 213.269531 MB of memory in use. ENERGY: 647000 597.8161 1790.0092 1755.5418 101.8209 -212606.8102 18181.8044 0.0000 0.0000 34521.4565 -155658.3613 299.3880 -190179.8178 -155560.2354 298.3001 -167.1261 -130.9796 563500.1493 -8.3279 -8.3187 PRESSURE: 648000 -0.698406 -65.0366 -45.1711 -65.037 -72.3466 55.3161 -45.1726 55.316 -24.2973 GPRESSURE: 648000 -7.397 -75.7313 -34.682 -84.7439 -11.2641 -88.5021 -60.1935 122.589 28.9853 PRESSAVG: 648000 -14.8051 3.2011 -20.6096 3.20111 30.1313 13.0523 -20.6097 13.0523 -13.7208 GPRESSAVG: 648000 -14.7068 2.74313 -20.3302 3.27933 30.1518 12.7828 -20.7 12.9236 -13.8463 TIMING: 648000 CPU: 1681.6, 0.00256706/step Wall: 1681.6, 0.00256706/step, 6.66864 hours remaining, 213.269531 MB of memory in use. ENERGY: 648000 603.3712 1776.2669 1733.0294 99.1845 -212311.9566 18187.1901 0.0000 0.0000 34734.2504 -155178.6641 301.2334 -189912.9145 -155079.8653 298.9097 -32.4474 3.4414 561252.6745 0.5351 0.5329 LDB: ============= START OF LOAD BALANCING ============== 1685.64 LDB: ============== END OF LOAD BALANCING =============== 1685.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1685.64 LDB: ============= START OF LOAD BALANCING ============== 1685.9 LDB: Largest compute 5787 load 0.020320 is 17.1% of average load 0.118922 LDB: Average compute 0.001332 is 1.1% of average load 0.118922 LDB: TIME 1685.9 LOAD: AVG 0.118922 MAX 0.167085 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.82 MB LDB: TIME 1685.9 LOAD: AVG 0.118922 MAX 0.167085 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 1685.9 LOAD: AVG 0.118922 MAX 0.167085 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 1685.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1685.91 PRESSURE: 649000 162.037 -115.862 -60.4883 -115.862 39.8413 -24.2706 -60.488 -24.2719 179.173 GPRESSURE: 649000 220.312 -176.299 17.0881 -59.5643 24.0178 9.86671 -27.2691 -17.3892 233.631 PRESSAVG: 649000 -15.9532 -11.2263 -7.58798 -11.2262 40.3013 30.4087 -7.58798 30.4086 -21.0357 GPRESSAVG: 649000 -15.9614 -11.1203 -7.60974 -11.1198 39.9585 30.6102 -7.18429 30.4377 -20.7337 TIMING: 649000 CPU: 1684.18, 0.00258416/step Wall: 1684.18, 0.00258416/step, 6.71237 hours remaining, 211.273438 MB of memory in use. ENERGY: 649000 578.0335 1779.2426 1726.0803 91.5112 -212133.4799 18210.9415 0.0000 0.0000 34559.8657 -155187.8051 299.7211 -189747.6708 -155094.2909 299.6607 127.0171 159.3205 561354.0645 1.1041 1.0878 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 650000 WRITING COORDINATES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART COORDINATES PRESSURE: 650000 -151.166 60.9898 -10.5082 60.9884 -321.831 25.7443 -10.5079 25.7448 -224.761 GPRESSURE: 650000 -168.114 47.1824 49.2668 27.5832 -264.532 55.4963 -44.383 -3.14282 -163.421 PRESSAVG: 650000 19.287 -6.49306 3.0541 -6.4931 -3.37903 -3.63577 3.05414 -3.6358 2.62963 GPRESSAVG: 650000 19.3217 -6.48284 3.22847 -6.31846 -3.38349 -3.95293 3.23174 -3.60416 2.84494 TIMING: 650000 CPU: 1687.93, 0.00374404/step Wall: 1687.93, 0.00374404/step, 9.72411 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: 650000 587.8899 1778.4261 1725.2083 99.5598 -211695.1098 17725.6283 0.0000 0.0000 34250.9267 -155527.4707 297.0418 -189778.3973 -155436.3420 299.2826 -232.5859 -198.6888 561382.0684 6.1792 6.2610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 650000 WRITING VELOCITIES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 651000 25.8729 48.8159 51.823 48.814 -383.867 -184.661 51.8233 -184.661 -103.12 GPRESSURE: 651000 23.5024 -42.9568 28.9002 128.142 -333.46 -207.475 154.507 -148.27 -42.5896 PRESSAVG: 651000 24.3622 27.7544 26.5825 27.7544 11.1727 -13.3046 26.5825 -13.3046 -26.7391 GPRESSAVG: 651000 24.2032 27.8824 26.4463 27.5054 11.1804 -13.2105 26.479 -13.102 -26.6421 TIMING: 651000 CPU: 1690.61, 0.00268569/step Wall: 1690.61, 0.00268569/step, 6.97458 hours remaining, 211.281250 MB of memory in use. ENERGY: 651000 618.8781 1776.2234 1750.3809 102.6212 -212321.6489 18077.6608 0.0000 0.0000 34438.8971 -155556.9874 298.6720 -189995.8846 -155461.9135 298.6174 -153.7049 -117.5157 560425.8098 2.9319 2.9138 PRESSURE: 652000 -43.5166 117.347 92.3281 117.347 -100.336 29.4532 92.328 29.4534 -100.714 GPRESSURE: 652000 -16.5474 179.676 100.663 64.7004 -53.4402 59.7847 74.3007 -30.5308 -77.8526 PRESSAVG: 652000 11.4886 15.2664 -11.0233 15.2664 -0.864538 25.1478 -11.0233 25.1478 -1.55586 GPRESSAVG: 652000 11.4236 15.5016 -11.5721 15.2238 -1.02339 24.8762 -10.4405 25.2548 -1.08637 TIMING: 652000 CPU: 1693.18, 0.0025652/step Wall: 1693.18, 0.0025652/step, 6.66098 hours remaining, 211.281250 MB of memory in use. ENERGY: 652000 579.6855 1767.0641 1748.6961 103.1498 -212060.9337 18129.0180 0.0000 0.0000 34297.0910 -155436.2292 297.4422 -189733.3202 -155339.6082 298.7862 -81.5222 -49.2801 561995.6039 3.0227 3.1046 LDB: ============= START OF LOAD BALANCING ============== 1697.22 LDB: ============== END OF LOAD BALANCING =============== 1697.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1697.22 LDB: ============= START OF LOAD BALANCING ============== 1697.47 LDB: Largest compute 5787 load 0.019379 is 16.3% of average load 0.119080 LDB: Average compute 0.001338 is 1.1% of average load 0.119080 LDB: TIME 1697.48 LOAD: AVG 0.11908 MAX 0.163714 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.512 MB LDB: TIME 1697.48 LOAD: AVG 0.11908 MAX 0.163714 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 1697.48 LOAD: AVG 0.11908 MAX 0.163714 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: ============== END OF LOAD BALANCING =============== 1697.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1697.48 PRESSURE: 653000 -125.237 -16.9801 151.171 -16.9801 -0.711988 21.2265 151.171 21.2272 -99.3804 GPRESSURE: 653000 -98.5617 -11.6896 147.972 -112.773 12.3873 -43.3185 136.054 62.4878 -42.1774 PRESSAVG: 653000 -24.7099 6.99768 -0.317302 6.99773 25.3126 18.4777 -0.317275 18.4777 -4.21853 GPRESSAVG: 653000 -24.6139 6.65714 0.169661 6.80711 25.3995 18.8861 -0.570754 18.0871 -4.48296 TIMING: 653000 CPU: 1695.75, 0.00257747/step Wall: 1695.75, 0.00257747/step, 6.69212 hours remaining, 209.796875 MB of memory in use. ENERGY: 653000 626.0466 1816.7236 1743.3859 100.8368 -212616.1759 18410.7681 0.0000 0.0000 34301.5797 -155616.8352 297.4811 -189918.4149 -155530.4301 299.1797 -75.1098 -42.7839 562533.0837 -1.2053 -1.2325 PRESSURE: 654000 -74.1594 -14.2595 -67.0054 -14.2582 -94.4984 53.6615 -67.0066 53.6604 74.7628 GPRESSURE: 654000 15.6597 45.1329 -102.806 21.3288 -86.6577 22.7282 -124.434 48.8867 71.4301 PRESSAVG: 654000 1.6921 -16.9676 -14.1659 -16.9676 27.4891 19.0172 -14.1659 19.0172 -37.6645 GPRESSAVG: 654000 1.6912 -16.7476 -13.839 -17.2237 27.6275 19.3606 -14.206 18.7998 -37.9244 TIMING: 654000 CPU: 1698.32, 0.00256759/step Wall: 1698.32, 0.00256759/step, 6.66574 hours remaining, 210.000000 MB of memory in use. ENERGY: 654000 603.7988 1757.1069 1733.6505 99.8877 -212244.1865 18064.1476 0.0000 0.0000 34555.0676 -155430.5274 299.6795 -189985.5949 -155334.1617 299.0865 -31.2983 0.1440 560243.4741 -2.8278 -2.8685 PRESSURE: 655000 -191.227 154.541 144.183 154.542 -140.452 83.8743 144.184 83.8731 -52.5559 GPRESSURE: 655000 -148.104 142.701 63.7922 141.249 -97.6128 15.7732 163.46 48.329 -26.7175 PRESSAVG: 655000 -10.9926 4.05296 6.11262 4.05299 -3.09834 -4.10018 6.11263 -4.10014 -0.791642 GPRESSAVG: 655000 -11.3295 3.81021 5.63852 4.5393 -2.7748 -4.50709 6.40258 -3.94999 -0.645867 TIMING: 655000 CPU: 1700.89, 0.00256334/step Wall: 1700.89, 0.00256334/step, 6.654 hours remaining, 210.000000 MB of memory in use. ENERGY: 655000 615.0535 1791.3497 1736.7345 116.9635 -212634.7231 18290.3166 0.0000 0.0000 34212.0279 -155872.2773 296.7044 -190084.3052 -155782.4859 298.4278 -128.0785 -90.8115 561961.6569 -4.9609 -4.9167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 655000 WRITING COORDINATES TO DCD FILE MD.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 -1.71758 -255.288 111.613 -255.288 147.728 99.869 111.613 99.8707 -19.222 GPRESSURE: 656000 40.96 -254.493 79.3253 -259.781 193.607 172.526 132.965 75.9795 -9.9338 PRESSAVG: 656000 8.98669 11.9352 24.8498 11.9352 2.32252 26.4095 24.8498 26.4096 -4.39443 GPRESSAVG: 656000 9.14897 12.1701 25.9066 11.8866 2.2953 26.7859 24.4028 26.4643 -4.53426 TIMING: 656000 CPU: 1703.52, 0.00263038/step Wall: 1703.52, 0.00263038/step, 6.82729 hours remaining, 210.000000 MB of memory in use. ENERGY: 656000 591.2313 1722.0556 1731.5569 98.6846 -212914.7965 18450.9899 0.0000 0.0000 34223.4605 -156096.8176 296.8036 -190320.2781 -156012.2680 297.4043 42.2627 74.8779 560215.3781 2.3049 2.3033 LDB: ============= START OF LOAD BALANCING ============== 1707.55 LDB: ============== END OF LOAD BALANCING =============== 1707.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1707.55 LDB: ============= START OF LOAD BALANCING ============== 1707.81 LDB: Largest compute 5787 load 0.019811 is 16.7% of average load 0.118895 LDB: Average compute 0.001342 is 1.1% of average load 0.118895 LDB: TIME 1707.81 LOAD: AVG 0.118895 MAX 0.165415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.621 MB LDB: TIME 1707.81 LOAD: AVG 0.118895 MAX 0.165415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.691 MB LDB: TIME 1707.81 LOAD: AVG 0.118895 MAX 0.165415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.691 MB LDB: ============== END OF LOAD BALANCING =============== 1707.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1707.82 PRESSURE: 657000 -34.7706 141.728 -48.8825 141.727 -188.422 -211.855 -48.8833 -211.856 6.55918 GPRESSURE: 657000 -5.10794 119.205 -77.1222 236.567 -121.615 -207.239 -79.7723 -231.677 8.74385 PRESSAVG: 657000 27.4595 13.7992 1.55631 13.7992 7.17631 -15.9722 1.55634 -15.9723 -18.8827 GPRESSAVG: 657000 27.4433 13.0454 0.78732 13.9761 6.79087 -15.9253 1.81067 -16.2061 -18.4546 TIMING: 657000 CPU: 1706.1, 0.00257967/step Wall: 1706.1, 0.00257967/step, 6.69496 hours remaining, 211.015625 MB of memory in use. ENERGY: 657000 623.0374 1775.7523 1733.6832 99.5634 -213014.8069 18375.8605 0.0000 0.0000 34349.9151 -156056.9951 297.9003 -190406.9102 -155964.5018 297.3562 -72.2111 -39.3263 561205.5424 5.2510 5.2599 PRESSURE: 658000 266.344 152.751 -85.6116 152.751 -83.2958 29.4839 -85.6101 29.4848 108.214 GPRESSURE: 658000 292.638 179.216 5.45509 104.355 -60.4647 -37.8731 -127.702 83.8159 154.361 PRESSAVG: 658000 -11.8857 18.5257 11.1578 18.5257 -12.0229 8.61975 11.1578 8.61977 32.7874 GPRESSAVG: 658000 -12.0553 18.9294 11.1561 18.3494 -11.851 8.65606 11.2536 8.76678 32.6386 TIMING: 658000 CPU: 1708.66, 0.00256507/step Wall: 1708.66, 0.00256507/step, 6.65636 hours remaining, 211.218750 MB of memory in use. ENERGY: 658000 594.4456 1774.4141 1726.6781 92.4316 -212691.1365 18542.3871 0.0000 0.0000 34285.7061 -155675.0739 297.3434 -189960.7800 -155583.4654 298.4261 97.0872 128.8449 561393.6091 2.9596 2.9108 PRESSURE: 659000 -196.089 -23.5826 7.85119 -23.5819 -6.42867 35.0479 7.85074 35.0481 48.1776 GPRESSURE: 659000 -185.048 -30.1983 -1.37846 73.8729 65.2695 50.9391 -55.5321 69.2832 61.9309 PRESSAVG: 659000 3.52755 -3.41794 -20.4534 -3.41795 -9.08515 37.2969 -20.4534 37.297 -19.1927 GPRESSAVG: 659000 3.50137 -3.19577 -20.3596 -3.30815 -8.76449 37.0791 -20.2489 37.3897 -19.2652 TIMING: 659000 CPU: 1711.23, 0.00256935/step Wall: 1711.23, 0.00256935/step, 6.66675 hours remaining, 211.218750 MB of memory in use. ENERGY: 659000 560.7361 1789.6003 1751.4924 104.0718 -212328.0717 18270.5903 0.0000 0.0000 34497.2229 -155354.3579 299.1778 -189851.5808 -155261.3155 298.7795 -51.4468 -19.2824 563316.5928 -8.2501 -8.1761 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 660000 WRITING COORDINATES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 660000 -137.659 127.19 -82.8721 127.19 -119.794 -143.821 -82.8747 -143.822 -0.543986 GPRESSURE: 660000 -95.9475 92.0908 -162.349 179.233 -81.3477 -176.274 -61.1008 -135.121 8.09908 PRESSAVG: 660000 43.4825 -3.92719 -10.8348 -3.92715 -40.174 -8.77921 -10.8349 -8.77923 -8.4449 GPRESSAVG: 660000 43.4955 -4.10697 -11.1279 -3.92214 -40.1561 -8.48218 -11.046 -8.85418 -8.6271 TIMING: 660000 CPU: 1715.57, 0.0043444/step Wall: 1715.57, 0.0043444/step, 11.2713 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: 660000 606.9690 1791.7212 1749.5018 108.7747 -212277.4506 18185.3092 0.0000 0.0000 34393.8592 -155441.3154 298.2814 -189835.1747 -155346.4878 298.6763 -85.9991 -56.3987 561386.3909 -1.7121 -1.7625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 660000 LDB: ============= START OF LOAD BALANCING ============== 1719.89 LDB: ============== END OF LOAD BALANCING =============== 1719.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1719.89 LDB: ============= START OF LOAD BALANCING ============== 1720.15 LDB: Largest compute 5787 load 0.018467 is 15.5% of average load 0.118971 LDB: Average compute 0.001341 is 1.1% of average load 0.118971 LDB: TIME 1720.15 LOAD: AVG 0.118971 MAX 0.167365 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.25 MB LDB: TIME 1720.15 LOAD: AVG 0.118971 MAX 0.167365 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: TIME 1720.15 LOAD: AVG 0.118971 MAX 0.167365 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1720.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1720.16 PRESSURE: 661000 -245.902 84.2358 6.2311 84.2353 26.1037 17.7917 6.23164 17.7909 -72.0557 GPRESSURE: 661000 -231.414 -16.0706 23.9214 146.243 14.1176 84.0695 48.6883 -80.2046 6.2342 PRESSAVG: 661000 -6.2436 1.67993 -19.9777 1.67996 13.1247 -1.04444 -19.9777 -1.04445 -10.6413 GPRESSAVG: 661000 -6.2598 1.74929 -19.7589 1.44798 12.9633 -1.12755 -19.721 -1.52445 -10.5392 TIMING: 661000 CPU: 1718.43, 0.00285615/step Wall: 1718.43, 0.00285615/step, 7.40933 hours remaining, 211.546875 MB of memory in use. ENERGY: 661000 570.6854 1771.3889 1722.6543 90.1306 -212052.3637 18152.5133 0.0000 0.0000 34344.5587 -155400.4326 297.8538 -189744.9913 -155300.1715 299.3070 -97.2847 -70.3540 561337.1895 -1.2534 -1.2786 PRESSURE: 662000 -65.805 43.151 141.213 43.1508 218.254 -70.7005 141.213 -70.7008 53.1083 GPRESSURE: 662000 -22.9769 40.7206 74.6705 -14.546 243.714 -98.3761 174.38 12.9276 86.3379 PRESSAVG: 662000 -62.8238 5.8278 11.831 5.82784 28.6475 13.633 11.831 13.6329 38.6507 GPRESSAVG: 662000 -62.9632 5.56095 11.8535 5.89621 28.7489 13.3409 11.6765 13.9208 38.4752 TIMING: 662000 CPU: 1720.99, 0.00256219/step Wall: 1720.99, 0.00256219/step, 6.64603 hours remaining, 211.546875 MB of memory in use. ENERGY: 662000 624.0828 1800.3083 1729.7556 100.3712 -212565.4983 18504.8510 0.0000 0.0000 34513.2810 -155292.8485 299.3171 -189806.1295 -155205.4055 298.9332 68.5191 102.3582 560753.7466 1.4915 1.4203 PRESSURE: 663000 -281.869 89.7175 66.992 89.7179 -159.476 -211.773 66.9929 -211.773 -198.98 GPRESSURE: 663000 -233.91 36.5848 125.087 29.756 -164.24 -181.949 66.4446 -191.725 -145.608 PRESSAVG: 663000 -20.366 17.7005 -22.2858 17.7005 17.0652 -51.2266 -22.2858 -51.2266 6.35643 GPRESSAVG: 663000 -20.1597 18.2104 -21.9823 17.6615 16.997 -51.2077 -22.53 -51.0597 6.60091 TIMING: 663000 CPU: 1723.55, 0.00256079/step Wall: 1723.55, 0.00256079/step, 6.64168 hours remaining, 211.546875 MB of memory in use. ENERGY: 663000 635.0717 1859.4402 1722.1945 96.4673 -212428.5569 17936.7756 0.0000 0.0000 34542.8939 -155635.7137 299.5739 -190178.6076 -155543.7461 298.7379 -213.4417 -181.2524 560700.5689 1.0185 1.1461 PRESSURE: 664000 -4.5859 160.145 94.4242 160.143 258.642 -104.723 94.4247 -104.722 -43.1357 GPRESSURE: 664000 55.4098 152.022 108.153 199.298 279.908 -63.6604 171.373 -108.326 -20.9385 PRESSAVG: 664000 9.26666 11.1137 7.92697 11.1138 -4.89153 -7.75516 7.92694 -7.75512 1.91219 GPRESSAVG: 664000 9.06407 10.4365 7.77063 11.2488 -4.7826 -7.5899 8.00725 -7.44696 2.20174 TIMING: 664000 CPU: 1726.11, 0.00256143/step Wall: 1726.11, 0.00256143/step, 6.64264 hours remaining, 211.546875 MB of memory in use. ENERGY: 664000 573.9006 1799.2099 1724.6909 99.6863 -212454.9275 18305.2029 0.0000 0.0000 34379.5071 -155572.7298 298.1569 -189952.2369 -155474.8566 298.7850 70.3069 104.7932 560003.4052 2.0958 2.1611 LDB: ============= START OF LOAD BALANCING ============== 1730.15 LDB: ============== END OF LOAD BALANCING =============== 1730.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1730.15 LDB: ============= START OF LOAD BALANCING ============== 1730.41 LDB: Largest compute 5787 load 0.019308 is 16.2% of average load 0.118979 LDB: Average compute 0.001336 is 1.1% of average load 0.118979 LDB: TIME 1730.41 LOAD: AVG 0.118979 MAX 0.167143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.801 MB LDB: TIME 1730.41 LOAD: AVG 0.118979 MAX 0.167143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.004 MB LDB: TIME 1730.41 LOAD: AVG 0.118979 MAX 0.167143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.004 MB LDB: ============== END OF LOAD BALANCING =============== 1730.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1730.42 PRESSURE: 665000 -285.14 -38.6157 41.2415 -38.6153 -264.354 101.916 41.2424 101.916 -47.6222 GPRESSURE: 665000 -172.516 -19.8908 23.6376 34.8591 -281.533 40.4755 -12.1906 97.7662 -50.0815 PRESSAVG: 665000 25.2287 36.4816 8.20357 36.4815 -31.5056 -1.46494 8.20362 -1.46493 -2.11756 GPRESSAVG: 665000 25.575 37.1281 8.21277 36.4121 -31.8288 -1.22353 8.04427 -1.54893 -2.1542 TIMING: 665000 CPU: 1728.69, 0.00257565/step Wall: 1728.69, 0.00257565/step, 6.67881 hours remaining, 211.554688 MB of memory in use. ENERGY: 665000 581.3112 1773.2510 1744.7191 94.9806 -212431.6332 18069.8096 0.0000 0.0000 34547.8392 -155619.7226 299.6168 -190167.5618 -155521.7082 298.8941 -199.0384 -168.0433 561972.7516 -2.7982 -2.8027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 665000 WRITING COORDINATES TO DCD FILE MD.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 0.0975781 -15.1151 -89.5826 -15.1152 68.7551 142.593 -89.5811 142.592 -302.587 GPRESSURE: 666000 20.8295 39.3698 -106.805 -180.559 53.1536 124.046 -123.314 104.566 -210.566 PRESSAVG: 666000 14.5717 -17.9339 -19.7359 -17.9338 6.12304 2.58225 -19.7359 2.58223 -16.2679 GPRESSAVG: 666000 14.2709 -17.9626 -19.4601 -18.3035 6.58262 2.52733 -20.1101 2.46061 -16.2671 TIMING: 666000 CPU: 1731.28, 0.00258584/step Wall: 1731.28, 0.00258584/step, 6.70452 hours remaining, 211.679688 MB of memory in use. ENERGY: 666000 604.1979 1758.9864 1718.4992 102.0172 -212148.7551 18079.9660 0.0000 0.0000 34625.1520 -155259.9364 300.2873 -189885.0884 -155171.3623 299.3410 -77.9115 -45.5277 561410.5273 1.4756 1.5288 PRESSURE: 667000 -151.985 -11.4213 -186.382 -11.4217 48.4637 -64.0484 -186.383 -64.0477 52.7854 GPRESSURE: 667000 -140.041 -111.598 -199.003 40.7075 188.177 -65.2757 -256.078 -96.8969 -5.58844 PRESSAVG: 667000 0.0273274 18.6961 29.6301 18.6961 4.80814 10.4899 29.6301 10.4899 -16.4041 GPRESSAVG: 667000 0.149955 18.0813 29.0865 19.0189 4.7776 10.2021 29.9236 10.4353 -16.5098 TIMING: 667000 CPU: 1733.84, 0.00256365/step Wall: 1733.84, 0.00256365/step, 6.64626 hours remaining, 211.679688 MB of memory in use. ENERGY: 667000 629.2244 1740.1872 1734.0138 93.9556 -212527.3975 18457.0450 0.0000 0.0000 34558.8331 -155314.1384 299.7121 -189872.9716 -155224.8046 299.6685 -16.9121 14.1824 562329.9268 -3.8562 -3.8607 PRESSURE: 668000 -344.892 153.385 -129.936 153.384 -272.048 71.773 -129.936 71.7727 -283.86 GPRESSURE: 668000 -277.349 273.99 -167.928 118.781 -271.876 37.8192 -36.0787 115.662 -246.347 PRESSAVG: 668000 -44.3526 -20.6686 18.6048 -20.6686 36.407 9.22489 18.6048 9.22494 9.84368 GPRESSAVG: 668000 -44.3407 -20.1647 18.6307 -21.0434 36.2128 9.41369 18.4682 9.04997 10.0344 TIMING: 668000 CPU: 1736.41, 0.00256829/step Wall: 1736.41, 0.00256829/step, 6.65758 hours remaining, 211.679688 MB of memory in use. ENERGY: 668000 630.8124 1778.7433 1710.7754 98.0302 -211794.8493 17848.4190 0.0000 0.0000 34445.0813 -155282.9876 298.7256 -189728.0690 -155192.4026 299.2482 -300.2665 -265.1903 562689.8850 0.6327 0.6355 LDB: ============= START OF LOAD BALANCING ============== 1740.44 LDB: ============== END OF LOAD BALANCING =============== 1740.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1740.45 LDB: ============= START OF LOAD BALANCING ============== 1740.7 LDB: Largest compute 5787 load 0.019991 is 16.8% of average load 0.118977 LDB: Average compute 0.001334 is 1.1% of average load 0.118977 LDB: TIME 1740.71 LOAD: AVG 0.118977 MAX 0.166678 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 1740.71 LOAD: AVG 0.118977 MAX 0.166678 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: TIME 1740.71 LOAD: AVG 0.118977 MAX 0.166678 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1740.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1740.71 PRESSURE: 669000 97.3255 -96.3044 46.706 -96.3044 46.5761 -22.8224 46.7058 -22.8208 -48.3641 GPRESSURE: 669000 151.821 -48.3828 81.2694 -99.4666 92.9034 68.755 43.3655 -97.6549 -52.0119 PRESSAVG: 669000 26.1461 -14.481 -6.33107 -14.481 8.12557 43.0996 -6.33105 43.0996 -14.6265 GPRESSAVG: 669000 26.2187 -14.8467 -5.85736 -14.095 8.12138 43.1573 -6.42974 42.8768 -14.8341 TIMING: 669000 CPU: 1738.99, 0.00257674/step Wall: 1738.99, 0.00257674/step, 6.67877 hours remaining, 212.515625 MB of memory in use. ENERGY: 669000 598.4305 1794.0791 1730.3035 101.0981 -212527.6335 18295.8826 0.0000 0.0000 34525.3406 -155482.4990 299.4217 -190007.8397 -155387.6711 299.4976 31.8459 64.2376 560988.3552 6.5484 6.5020 PRESSURE: 670000 42.2846 -29.8469 -28.6648 -29.8465 301.372 -6.564 -28.6651 -6.56313 0.956704 GPRESSURE: 670000 130.874 -8.15685 -42.1674 -55.3517 338.846 32.4334 -10.2404 -98.7009 -20.5005 PRESSAVG: 670000 2.45485 -15.9079 -33.2964 -15.9079 -14.2936 4.66458 -33.2964 4.66463 9.7218 GPRESSAVG: 670000 2.37956 -15.9495 -33.7134 -15.7739 -13.9773 4.2596 -32.935 5.1125 9.61167 TIMING: 670000 CPU: 1741.55, 0.00256217/step Wall: 1741.55, 0.00256217/step, 6.64029 hours remaining, 212.515625 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: 670000 602.4267 1783.2954 1755.7628 97.1329 -212844.3613 18470.8133 0.0000 0.0000 34393.0162 -155741.9140 298.2741 -190134.9302 -155651.3713 298.3050 114.8712 149.7397 559481.9505 -0.7057 -0.6620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 670000 WRITING COORDINATES TO DCD FILE MD.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 62.0335 100.493 -127.993 100.492 -109.617 18.8328 -127.993 18.8335 25.8529 GPRESSURE: 671000 14.2781 85.0633 -102.739 145.374 -16.1745 50.3369 -148.008 41.7976 87.4663 PRESSAVG: 671000 1.99308 7.84976 2.0709 7.84972 12.0068 0.873675 2.07089 0.873649 -7.20339 GPRESSAVG: 671000 1.62297 7.67677 2.27841 8.13171 12.3599 0.850526 2.13664 1.19954 -6.87695 TIMING: 671000 CPU: 1744.17, 0.00262732/step Wall: 1744.17, 0.00262732/step, 6.80842 hours remaining, 212.644531 MB of memory in use. ENERGY: 671000 625.1223 1796.6848 1742.9227 101.6897 -212810.8988 18456.6392 0.0000 0.0000 34688.1805 -155399.6596 300.8339 -190087.8401 -155308.3866 298.4367 -7.2435 28.5233 562338.0615 2.2655 2.3687 PRESSURE: 672000 -113.02 72.9193 -183.412 72.9186 179.194 -134.142 -183.412 -134.142 238.071 GPRESSURE: 672000 -16.908 18.2728 -183.214 84.1223 204.851 -93.6984 -196.847 -93.9463 232.403 PRESSAVG: 672000 -18.9351 -21.9493 -11.0657 -21.9493 15.1446 14.7715 -11.0657 14.7716 20.6141 GPRESSAVG: 672000 -18.585 -21.1141 -11.1171 -23.4706 14.9672 15.1848 -11.3678 14.6911 20.5684 TIMING: 672000 CPU: 1746.74, 0.00256706/step Wall: 1746.74, 0.00256706/step, 6.65155 hours remaining, 212.644531 MB of memory in use. ENERGY: 672000 613.3471 1714.9332 1750.6131 85.5883 -212918.8216 18622.6220 0.0000 0.0000 34702.4467 -155429.2711 300.9576 -190131.7178 -155330.0470 299.5598 101.4151 140.1156 562233.8072 5.6078 5.6502 LDB: ============= START OF LOAD BALANCING ============== 1750.78 LDB: ============== END OF LOAD BALANCING =============== 1750.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1750.78 LDB: ============= START OF LOAD BALANCING ============== 1751.04 LDB: Largest compute 5787 load 0.019402 is 16.3% of average load 0.119020 LDB: Average compute 0.001336 is 1.1% of average load 0.119020 LDB: TIME 1751.04 LOAD: AVG 0.11902 MAX 0.16666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.773 MB LDB: TIME 1751.04 LOAD: AVG 0.11902 MAX 0.16666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.773 MB LDB: TIME 1751.04 LOAD: AVG 0.11902 MAX 0.16666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1751.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1751.05 PRESSURE: 673000 52.9765 56.9512 -100.371 56.9523 -196.797 26.0408 -100.371 26.0423 152.238 GPRESSURE: 673000 77.0498 156.293 -55.8174 -41.8354 -128.254 -17.3599 -92.7929 37.4134 165.449 PRESSAVG: 673000 -11.8054 10.6407 -20.6954 10.6406 -6.90213 28.0147 -20.6954 28.0147 9.24311 GPRESSAVG: 673000 -11.9121 9.94212 -20.7816 11.5183 -6.68593 28.117 -20.673 28.0171 9.18456 TIMING: 673000 CPU: 1749.32, 0.00257668/step Wall: 1749.32, 0.00257668/step, 6.67575 hours remaining, 210.515625 MB of memory in use. ENERGY: 673000 588.4087 1783.1715 1727.6634 91.1750 -212779.8402 18243.5894 0.0000 0.0000 34494.6317 -155851.2005 299.1553 -190345.8322 -155760.6343 298.8170 2.8058 38.0814 560226.0437 -3.1548 -3.1378 PRESSURE: 674000 196.261 -27.2602 -57.2176 -27.2599 215.463 3.48987 -57.2176 3.48997 142.741 GPRESSURE: 674000 248.705 -29.4981 -23.625 -59.0069 247.307 30.6323 -90.9978 99.3445 159.51 PRESSAVG: 674000 -40.8261 -23.4419 -17.1405 -23.4419 9.11701 8.21936 -17.1405 8.21937 38.5952 GPRESSAVG: 674000 -40.5952 -23.3603 -17.5925 -23.2449 9.06403 7.98475 -17.0253 8.22998 38.3713 TIMING: 674000 CPU: 1751.88, 0.0025579/step Wall: 1751.88, 0.0025579/step, 6.62638 hours remaining, 210.714844 MB of memory in use. ENERGY: 674000 587.3396 1773.8028 1748.4498 111.3662 -213192.0071 18682.7517 0.0000 0.0000 34281.8338 -156006.4631 297.3098 -190288.2969 -155915.6833 297.9754 184.8219 218.5073 560116.5290 2.2954 2.2800 WRITING COORDINATES TO DCD FILE MD.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: 675000 -59.8578 108.229 39.3151 108.23 -11.347 67.2593 39.3152 67.2613 17.9064 GPRESSURE: 675000 14.5318 105.679 -32.2177 93.7141 -44.2789 84.2839 81.5748 79.5299 72.9326 PRESSAVG: 675000 -22.0078 -4.72054 -16.9345 -4.72054 -4.78647 -1.85424 -16.9346 -1.85425 31.2575 GPRESSAVG: 675000 -22.2424 -4.75642 -16.7581 -4.40884 -4.9094 -2.0507 -17.0981 -1.86907 31.5363 TIMING: 675000 CPU: 1754.55, 0.00267469/step Wall: 1754.55, 0.00267469/step, 6.92818 hours remaining, 210.714844 MB of memory in use. ENERGY: 675000 619.4981 1746.8509 1739.4073 97.6184 -212497.6182 18112.4225 0.0000 0.0000 34397.1801 -155784.6409 298.3102 -190181.8210 -155686.2725 297.8081 -17.7662 14.3952 561452.1792 1.4878 1.4615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 675000 PRESSURE: 676000 70.6137 67.0235 -127.619 67.023 116.61 27.9197 -127.619 27.9193 65.0202 GPRESSURE: 676000 117.633 97.7521 -117.651 47.7701 141.413 -25.6184 -116.168 99.859 104.147 PRESSAVG: 676000 -0.23983 2.6257 -22.9975 2.62575 9.58292 -12.8947 -22.9975 -12.8947 0.70096 GPRESSAVG: 676000 -0.195086 2.86377 -23.1106 2.54085 9.76541 -12.6376 -22.6447 -13.0057 0.365638 TIMING: 676000 CPU: 1757.12, 0.00256806/step Wall: 1757.12, 0.00256806/step, 6.65127 hours remaining, 210.714844 MB of memory in use. ENERGY: 676000 579.8865 1749.2658 1728.1578 86.9257 -211988.2136 18193.3079 0.0000 0.0000 34435.4621 -155215.2078 298.6422 -189650.6699 -155122.0923 298.9710 84.0812 121.0645 559693.4961 3.3480 3.3120 LDB: ============= START OF LOAD BALANCING ============== 1761.15 LDB: ============== END OF LOAD BALANCING =============== 1761.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1761.16 LDB: ============= START OF LOAD BALANCING ============== 1761.41 LDB: Largest compute 5787 load 0.020168 is 16.9% of average load 0.119017 LDB: Average compute 0.001339 is 1.1% of average load 0.119017 LDB: TIME 1761.42 LOAD: AVG 0.119017 MAX 0.164755 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.258 MB LDB: TIME 1761.42 LOAD: AVG 0.119017 MAX 0.164755 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 1761.42 LOAD: AVG 0.119017 MAX 0.164755 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1761.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1761.42 PRESSURE: 677000 4.44056 -30.9625 114.65 -30.9622 -370.699 -65.3321 114.649 -65.3315 -194.345 GPRESSURE: 677000 10.9779 2.62821 135.027 -0.339813 -291.484 -129.009 161.001 7.10296 -173.093 PRESSAVG: 677000 16.8804 3.32724 20.7848 3.32722 -16.5332 -9.73266 20.7848 -9.73265 8.83421 GPRESSAVG: 677000 16.7151 2.95349 21.2831 3.43175 -16.5594 -9.7098 20.2695 -9.87721 9.1666 TIMING: 677000 CPU: 1759.69, 0.00257275/step Wall: 1759.69, 0.00257275/step, 6.6627 hours remaining, 212.507812 MB of memory in use. ENERGY: 677000 600.4021 1829.0207 1730.3360 93.2714 -211854.8947 17922.9731 0.0000 0.0000 34485.7950 -155193.0964 299.0787 -189678.8914 -155099.4569 299.4443 -186.8676 -151.1999 562520.0520 3.0605 3.1075 PRESSURE: 678000 -48.7165 -29.5959 45.4263 -29.5962 97.4558 79.0024 45.4266 79.0033 -37.8954 GPRESSURE: 678000 -59.4643 -124.614 -23.8437 3.71452 166.45 164.097 37.8903 86.168 -2.36806 PRESSAVG: 678000 -18.9662 1.29185 -13.3422 1.29185 -7.0497 3.2849 -13.3422 3.28493 32.0126 GPRESSAVG: 678000 -18.8888 0.992159 -13.6882 1.70723 -7.06111 3.58958 -13.2885 3.18139 32.0008 TIMING: 678000 CPU: 1762.25, 0.00256326/step Wall: 1762.25, 0.00256326/step, 6.63743 hours remaining, 212.710938 MB of memory in use. ENERGY: 678000 655.2361 1859.4180 1749.5661 103.3029 -212345.2551 18226.3904 0.0000 0.0000 34685.7963 -155065.5453 300.8132 -189751.3416 -154970.8677 299.9953 3.6146 34.8724 561269.3734 1.9989 2.0170 PRESSURE: 679000 -238.561 26.6144 22.2853 26.6146 -125.517 -47.4207 22.2867 -47.4209 -149.411 GPRESSURE: 679000 -184.007 -21.3936 28.6616 49.8199 -74.4555 -75.1425 29.9924 -64.1516 -150.579 PRESSAVG: 679000 -2.86857 -8.10298 2.10378 -8.10297 -12.1334 -13.2629 2.10373 -13.2629 37.0804 GPRESSAVG: 679000 -2.78679 -8.14352 2.20281 -8.24128 -12.1058 -13.2116 2.34878 -13.412 36.7712 TIMING: 679000 CPU: 1764.81, 0.00255894/step Wall: 1764.81, 0.00255894/step, 6.62553 hours remaining, 212.710938 MB of memory in use. ENERGY: 679000 640.0628 1788.0213 1734.9633 100.0837 -211800.3781 17961.3551 0.0000 0.0000 34585.8186 -154990.0735 299.9462 -189575.8920 -154891.7404 299.9753 -171.1630 -136.3470 561112.2288 7.3595 7.2929 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 680000 WRITING COORDINATES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART COORDINATES PRESSURE: 680000 -4.03566 34.2848 -177.606 34.2861 19.6415 50.2544 -177.606 50.2541 -70.5996 GPRESSURE: 680000 -2.4507 85.3128 -192.524 -59.0734 -5.57001 66.8521 -151.755 35.091 32.8389 PRESSAVG: 680000 -5.26272 19.5967 -24.6786 19.5967 -12.3186 -16.1694 -24.6786 -16.1693 -0.550811 GPRESSAVG: 680000 -5.2451 20.0321 -25.0102 19.12 -12.5791 -16.7157 -24.7715 -15.9782 -0.370399 TIMING: 680000 CPU: 1767.39, 0.00257199/step Wall: 1767.39, 0.00257199/step, 6.65861 hours remaining, 212.710938 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: 680000 586.2064 1839.7104 1724.0049 99.5506 -212197.8458 18147.9207 0.0000 0.0000 34487.8498 -155312.6031 299.0965 -189800.4529 -155224.6363 299.7673 -18.3313 8.2727 560680.5256 -6.0440 -6.0649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 680000 WRITING VELOCITIES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1771.43 LDB: ============== END OF LOAD BALANCING =============== 1771.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1771.43 LDB: ============= START OF LOAD BALANCING ============== 1771.69 LDB: Largest compute 5787 load 0.020556 is 17.3% of average load 0.119011 LDB: Average compute 0.001341 is 1.1% of average load 0.119011 LDB: TIME 1771.69 LOAD: AVG 0.119011 MAX 0.167298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 1771.69 LOAD: AVG 0.119011 MAX 0.167298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 1771.69 LOAD: AVG 0.119011 MAX 0.167298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 1771.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1771.7 PRESSURE: 681000 -292.545 147.562 3.38687 147.562 -190.301 65.203 3.38653 65.2031 154.497 GPRESSURE: 681000 -229.168 203.195 36.4251 38.0953 -142.135 40.8786 10.7946 -26.2716 145.224 PRESSAVG: 681000 -0.768462 20.628 -13.5698 20.628 -17.6497 -7.03782 -13.5698 -7.0378 39.7859 GPRESSAVG: 681000 -0.810009 20.1658 -13.5444 21.3414 -17.6346 -6.91219 -13.845 -7.60923 39.4903 TIMING: 681000 CPU: 1769.96, 0.0025788/step Wall: 1769.96, 0.0025788/step, 6.67551 hours remaining, 210.714844 MB of memory in use. ENERGY: 681000 609.4547 1766.6600 1740.4518 97.4670 -212759.5221 18226.8399 0.0000 0.0000 34594.9945 -155723.6541 300.0257 -190318.6486 -155625.5975 298.6157 -109.4497 -75.3594 561187.5976 7.1226 7.0153 PRESSURE: 682000 20.0561 172.023 85.5676 172.023 -225.528 24.1866 85.568 24.1875 83.76 GPRESSURE: 682000 59.5227 185.789 92.1653 219.562 -198.775 37.2956 113.562 65.0589 110.916 PRESSAVG: 682000 -26.053 44.004 -7.03547 44.004 15.1704 5.35597 -7.03541 5.35599 14.5825 GPRESSAVG: 682000 -26.0203 44.4894 -7.13149 43.6354 15.1508 5.64036 -6.69278 5.92974 14.5223 TIMING: 682000 CPU: 1772.52, 0.00255365/step Wall: 1772.52, 0.00255365/step, 6.60971 hours remaining, 210.714844 MB of memory in use. ENERGY: 682000 608.2163 1820.9340 1753.8391 109.8327 -212416.0578 18452.0523 0.0000 0.0000 34519.9422 -155151.2413 299.3748 -189671.1835 -155051.9953 299.0315 -40.5705 -9.4455 563520.6305 1.2333 1.2176 PRESSURE: 683000 -94.8691 164.606 36.1086 164.606 79.3449 65.746 36.1082 65.7454 12.7283 GPRESSURE: 683000 -80.9524 131.915 5.53895 68.8394 109.827 42.244 -35.7261 79.682 60.0805 PRESSAVG: 683000 25.3534 13.8616 15.2744 13.8616 15.3346 54.1698 15.2744 54.1698 -27.5626 GPRESSAVG: 683000 25.0658 13.6477 14.9815 13.7872 15.3736 54.0756 15.2021 54.0849 -27.4415 TIMING: 683000 CPU: 1775.08, 0.00256106/step Wall: 1775.08, 0.00256106/step, 6.62818 hours remaining, 210.714844 MB of memory in use. ENERGY: 683000 629.8493 1787.7561 1731.0226 111.4774 -212414.5170 18265.5600 0.0000 0.0000 34467.7642 -155421.0874 298.9223 -189888.8516 -155328.3689 299.2029 -0.9319 29.6517 560735.9841 4.3751 4.3326 PRESSURE: 684000 118.555 8.89455 33.0275 8.89511 -133.704 49.4997 33.0277 49.5007 62.0911 GPRESSURE: 684000 85.0626 -121.704 4.78924 23.5398 -110.593 40.6048 45.7583 34.4862 173.956 PRESSAVG: 684000 -2.02732 7.53793 14.3364 7.53792 -16.5768 25.3738 14.3364 25.3737 25.4509 GPRESSAVG: 684000 -2.07274 7.42876 14.755 7.11595 -16.6102 25.5152 14.1776 25.1283 25.4464 TIMING: 684000 CPU: 1777.64, 0.00256249/step Wall: 1777.64, 0.00256249/step, 6.63116 hours remaining, 210.714844 MB of memory in use. ENERGY: 684000 618.1181 1795.3659 1716.3772 103.4354 -212398.2081 18244.0990 0.0000 0.0000 34624.4951 -155296.3175 300.2816 -189920.8126 -155204.0988 299.6110 15.6474 49.4753 561982.7431 2.2823 2.2545 LDB: ============= START OF LOAD BALANCING ============== 1781.67 LDB: ============== END OF LOAD BALANCING =============== 1781.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1781.68 LDB: ============= START OF LOAD BALANCING ============== 1781.93 LDB: Largest compute 5787 load 0.020029 is 16.8% of average load 0.118951 LDB: Average compute 0.001346 is 1.1% of average load 0.118951 LDB: TIME 1781.94 LOAD: AVG 0.118951 MAX 0.165492 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 1781.94 LOAD: AVG 0.118951 MAX 0.165492 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 1781.94 LOAD: AVG 0.118951 MAX 0.165492 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: ============== END OF LOAD BALANCING =============== 1781.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1781.94 PRESSURE: 685000 -138.308 21.1473 -105.188 21.1476 -104.313 61.7703 -105.188 61.7691 -129.339 GPRESSURE: 685000 -137.333 11.6152 -156.208 39.823 -42.1414 106.82 -184.236 -59.4231 -103.713 PRESSAVG: 685000 17.5051 1.7706 -2.42862 1.77058 -9.0378 9.85816 -2.42862 9.85811 4.14876 GPRESSAVG: 685000 17.7009 2.05654 -2.42192 2.12439 -8.98127 9.23231 -2.03496 10.0981 3.86598 TIMING: 685000 CPU: 1780.21, 0.00257024/step Wall: 1780.21, 0.00257024/step, 6.6505 hours remaining, 211.226562 MB of memory in use. ENERGY: 685000 612.8947 1783.3226 1724.1298 100.2527 -212136.1858 18062.1437 0.0000 0.0000 34179.0803 -155674.3619 296.4187 -189853.4422 -155580.5669 298.2235 -123.9867 -94.3959 563172.1282 4.2053 4.1952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 685000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 685000 WRITING COORDINATES TO RESTART FILE AT STEP 685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 686000 -192.388 57.8198 -74.939 57.8204 193.753 -12.3392 -74.9389 -12.3394 351.188 GPRESSURE: 686000 -89.8064 12.2995 -174.555 68.1417 215.407 72.3126 -0.0366898 -29.0252 343.254 PRESSAVG: 686000 -1.08977 15.4945 19.4694 15.4945 2.76014 2.54359 19.4694 2.54351 5.71721 GPRESSAVG: 686000 -1.49295 15.4152 19.3166 15.3605 2.97794 3.18628 19.3691 1.99189 6.01068 TIMING: 686000 CPU: 1782.82, 0.0026127/step Wall: 1782.82, 0.0026127/step, 6.75964 hours remaining, 211.226562 MB of memory in use. ENERGY: 686000 578.6823 1801.3123 1728.2009 94.2661 -212750.9388 18407.7296 0.0000 0.0000 34386.7925 -155753.9551 298.2201 -190140.7475 -155655.7423 298.0696 117.5174 156.2848 559921.9160 2.4625 2.4986 PRESSURE: 687000 -326.813 -12.5249 49.2061 -12.5253 -36.1682 -1.54452 49.2072 -1.54529 -60.2492 GPRESSURE: 687000 -306.902 -2.84697 30.447 -15.6408 31.4965 5.77222 15.8144 58.896 -49.9761 PRESSAVG: 687000 -6.5471 12.6304 -1.005 12.6304 23.7432 21.6143 -1.00501 21.6143 5.52409 GPRESSAVG: 687000 -6.48383 12.0441 -1.3338 12.7543 23.8695 20.9206 -0.85565 22.0997 5.3974 TIMING: 687000 CPU: 1785.38, 0.00255422/step Wall: 1785.38, 0.00255422/step, 6.60763 hours remaining, 211.226562 MB of memory in use. ENERGY: 687000 621.4975 1745.9031 1703.7774 100.6286 -212053.8560 18015.2057 0.0000 0.0000 34427.9081 -155438.9357 298.5767 -189866.8438 -155346.4465 298.2779 -141.0769 -108.4604 561174.8515 7.5734 7.5943 PRESSURE: 688000 -163.82 -30.9962 -96.935 -30.996 92.458 32.8112 -96.934 32.8119 -159.439 GPRESSURE: 688000 -76.534 -48.056 -161.562 -66.7565 98.1235 20.5923 -29.5823 24.3482 -161.802 PRESSAVG: 688000 -20.7415 -23.8035 -25.7556 -23.8035 30.654 1.85518 -25.7556 1.8552 -2.06677 GPRESSAVG: 688000 -20.5813 -23.5175 -25.1978 -23.8815 30.5364 2.24381 -26.1604 1.47673 -2.14225 TIMING: 688000 CPU: 1787.94, 0.00255755/step Wall: 1787.94, 0.00255755/step, 6.61552 hours remaining, 211.226562 MB of memory in use. ENERGY: 688000 583.2904 1710.6872 1757.3259 93.1378 -212092.2155 18006.8335 0.0000 0.0000 34343.4941 -155597.4466 297.8446 -189940.9407 -155507.6201 298.9140 -76.9336 -46.7375 561774.6360 2.6152 2.6043 LDB: ============= START OF LOAD BALANCING ============== 1791.97 LDB: ============== END OF LOAD BALANCING =============== 1791.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1791.97 LDB: ============= START OF LOAD BALANCING ============== 1792.23 LDB: Largest compute 5787 load 0.020340 is 17.1% of average load 0.118995 LDB: Average compute 0.001339 is 1.1% of average load 0.118995 LDB: TIME 1792.23 LOAD: AVG 0.118995 MAX 0.163522 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 1792.23 LOAD: AVG 0.118995 MAX 0.163522 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.141 MB LDB: TIME 1792.23 LOAD: AVG 0.118995 MAX 0.163522 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1792.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1792.24 PRESSURE: 689000 325.821 -185.611 -15.2599 -185.61 129.444 37.8457 -15.2586 37.8465 63.1581 GPRESSURE: 689000 386.958 -162.376 -20.2571 -177.423 138.042 -31.0588 4.68298 44.3472 92.9089 PRESSAVG: 689000 2.44986 -1.92856 -4.15292 -1.92856 -5.09674 -13.5949 -4.15293 -13.5948 12.7067 GPRESSAVG: 689000 2.50961 -2.25213 -4.18021 -1.69694 -5.41135 -13.8295 -4.03778 -13.3675 12.9386 TIMING: 689000 CPU: 1790.51, 0.00257176/step Wall: 1790.51, 0.00257176/step, 6.65158 hours remaining, 212.054688 MB of memory in use. ENERGY: 689000 573.2496 1752.0659 1719.8278 97.2614 -212211.5259 18345.6003 0.0000 0.0000 34375.0401 -155348.4808 298.1182 -189723.5209 -155256.9543 298.8044 172.8079 205.9695 560954.1939 3.3533 3.3456 PRESSURE: 690000 -259.393 -69.746 66.9457 -69.747 144.197 -86.5048 66.9459 -86.504 -52.4384 GPRESSURE: 690000 -202.385 -31.8827 102.411 -99.7609 142.089 -4.57989 61.3649 -64.3154 -15.7401 PRESSAVG: 690000 -5.14746 -6.69761 -3.84406 -6.69757 -56.734 -9.33701 -3.84408 -9.33701 47.4178 GPRESSAVG: 690000 -5.08438 -6.37449 -4.17878 -6.76581 -56.6893 -9.40648 -3.6231 -9.07658 47.2604 TIMING: 690000 CPU: 1793.07, 0.00256306/step Wall: 1793.07, 0.00256306/step, 6.62837 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: 690000 575.1684 1816.8972 1709.2498 108.0879 -211564.8858 17907.5600 0.0000 0.0000 34504.1067 -154943.8158 299.2375 -189447.9225 -154846.5465 299.3530 -55.8781 -25.3454 561641.9944 -4.8212 -4.8378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 690000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 690000 WRITING COORDINATES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 691000 116.789 -127.594 -81.4931 -127.595 -132.191 132.992 -81.4925 132.994 -39.4316 GPRESSURE: 691000 136.808 -158.732 -91.9685 -106.861 -108.7 47.7217 -84.4822 107.767 10.992 PRESSAVG: 691000 28.3627 -18.5958 3.65293 -18.5958 9.87355 -8.47935 3.65292 -8.47936 -34.3753 GPRESSAVG: 691000 27.905 -18.8703 3.8284 -18.6014 10.1148 -8.76727 3.41855 -8.48151 -34.0828 TIMING: 691000 CPU: 1795.87, 0.00279831/step Wall: 1795.87, 0.00279831/step, 7.23596 hours remaining, 212.054688 MB of memory in use. ENERGY: 691000 609.1048 1786.1634 1752.3880 111.0880 -212090.8696 18097.2314 0.0000 0.0000 34418.1330 -155316.7610 298.4919 -189734.8940 -155228.9326 299.9927 -18.2777 13.0333 561651.5348 1.2870 1.3123 PRESSURE: 692000 -37.4473 -114.483 15.8884 -114.483 -303.709 -91.2532 15.8891 -91.2531 -39.5159 GPRESSURE: 692000 -8.30461 -154.876 -20.6269 -46.1484 -252.826 21.8838 35.535 -184.01 -37.5627 PRESSAVG: 692000 42.0705 2.6898 4.54183 2.6898 -15.448 5.79084 4.5418 5.79089 -15.7997 GPRESSAVG: 692000 42.3897 3.19151 4.35797 2.74378 -15.418 5.80019 4.86641 5.56311 -16.182 TIMING: 692000 CPU: 1798.42, 0.00254799/step Wall: 1798.42, 0.00254799/step, 6.58796 hours remaining, 212.054688 MB of memory in use. ENERGY: 692000 573.0745 1713.0818 1721.5045 95.6148 -211678.7249 17842.4051 0.0000 0.0000 34537.4530 -155195.5912 299.5267 -189733.0441 -155099.4661 299.5305 -126.8908 -99.5644 562340.4733 3.6076 3.5966 LDB: ============= START OF LOAD BALANCING ============== 1802.45 LDB: ============== END OF LOAD BALANCING =============== 1802.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1802.45 LDB: ============= START OF LOAD BALANCING ============== 1802.7 LDB: Largest compute 5787 load 0.020365 is 17.1% of average load 0.118997 LDB: Average compute 0.001335 is 1.1% of average load 0.118997 LDB: TIME 1802.71 LOAD: AVG 0.118997 MAX 0.164883 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.363 MB LDB: TIME 1802.71 LOAD: AVG 0.118997 MAX 0.164883 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.566 MB LDB: TIME 1802.71 LOAD: AVG 0.118997 MAX 0.164883 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1802.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1802.71 PRESSURE: 693000 357.327 30.2077 97.8883 30.2067 -171.779 -131.333 97.8887 -131.334 230.962 GPRESSURE: 693000 354.012 -41.8016 60.6356 59.6344 -104.207 -124.711 113.892 -119.141 275.656 PRESSAVG: 693000 13.9202 2.92185 -14.5797 2.9218 -14.9128 -12.7494 -14.5796 -12.7495 5.15996 GPRESSAVG: 693000 13.7805 2.65907 -14.6759 3.27371 -14.9104 -12.6948 -14.3748 -12.393 5.34053 TIMING: 693000 CPU: 1800.98, 0.00256027/step Wall: 1800.98, 0.00256027/step, 6.61902 hours remaining, 210.058594 MB of memory in use. ENERGY: 693000 595.7683 1817.7664 1742.6897 90.8409 -212193.7245 18369.5268 0.0000 0.0000 34226.8172 -155350.3151 296.8327 -189577.1323 -155252.1589 299.2926 138.8366 175.1537 561421.3203 1.3891 1.4035 PRESSURE: 694000 -15.383 81.0289 -42.4623 81.0295 226.739 97.1186 -42.4625 97.1171 223.14 GPRESSURE: 694000 27.5778 113.082 -57.4574 48.1408 281.647 26.0062 -8.9849 93.0423 226.796 PRESSAVG: 694000 -22.1554 -23.8695 37.603 -23.8695 -34.881 -21.0409 37.603 -21.0409 44.5204 GPRESSAVG: 694000 -22.0537 -24.0786 37.9745 -23.7584 -34.8254 -21.1837 37.2533 -21.0939 44.5775 TIMING: 694000 CPU: 1803.53, 0.0025531/step Wall: 1803.53, 0.0025531/step, 6.59977 hours remaining, 210.058594 MB of memory in use. ENERGY: 694000 605.6870 1840.8479 1696.1515 97.6392 -212417.7474 18414.5786 0.0000 0.0000 34255.4190 -155507.4242 297.0808 -189762.8431 -155415.7659 298.6274 144.8319 178.6734 561084.3772 -4.1720 -4.1005 PRESSURE: 695000 -400.134 -133.692 10.4302 -133.69 -208.079 -79.6028 10.4298 -79.6039 -93.787 GPRESSURE: 695000 -348.44 -62.6819 -53.1567 -187.952 -169.104 -86.0494 -2.99365 -74.9197 -66.6335 PRESSAVG: 695000 -27.9958 -5.29933 8.36297 -5.29932 38.0194 12.6414 8.36298 12.6414 -0.333387 GPRESSAVG: 695000 -27.9004 -4.49253 7.89902 -6.18557 38.0578 12.6113 8.4654 12.7506 -0.444787 TIMING: 695000 CPU: 1806.09, 0.00255973/step Wall: 1806.09, 0.00255973/step, 6.61619 hours remaining, 210.058594 MB of memory in use. ENERGY: 695000 577.2302 1848.6309 1723.3827 100.3605 -211892.5846 17904.1966 0.0000 0.0000 34271.8656 -155466.9182 297.2234 -189738.7838 -155367.4141 298.7289 -233.9997 -194.7259 561323.4116 3.2301 3.2375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 695000 WRITING COORDINATES TO DCD FILE MD.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 -293.877 -38.8769 -9.23102 -38.8758 -251.582 -127.633 -9.23098 -127.632 -130.613 GPRESSURE: 696000 -299.124 -61.6978 39.164 -12.6723 -160.978 -160.214 -67.3799 -88.4719 -111.819 PRESSAVG: 696000 -55.2338 3.25768 11.1677 3.25771 46.144 -10.1171 11.1677 -10.1171 7.58259 GPRESSAVG: 696000 -55.2067 2.50397 11.6219 3.92843 46.1636 -10.7184 10.9934 -9.86232 7.7461 TIMING: 696000 CPU: 1808.68, 0.00258485/step Wall: 1808.68, 0.00258485/step, 6.68041 hours remaining, 210.058594 MB of memory in use. ENERGY: 696000 594.8116 1748.1410 1742.7467 110.2810 -212187.3349 18029.7497 0.0000 0.0000 34629.0570 -155332.5479 300.3211 -189961.6050 -155244.6848 299.1640 -225.3572 -190.6403 562292.7734 -0.5024 -0.4323 LDB: ============= START OF LOAD BALANCING ============== 1812.71 LDB: ============== END OF LOAD BALANCING =============== 1812.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1812.71 LDB: ============= START OF LOAD BALANCING ============== 1812.97 LDB: Largest compute 5787 load 0.020001 is 16.8% of average load 0.118941 LDB: Average compute 0.001339 is 1.1% of average load 0.118941 LDB: TIME 1812.97 LOAD: AVG 0.118941 MAX 0.165529 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.137 MB LDB: TIME 1812.97 LOAD: AVG 0.118941 MAX 0.165529 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.336 MB LDB: TIME 1812.97 LOAD: AVG 0.118941 MAX 0.165529 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1812.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1812.98 PRESSURE: 697000 -92.8636 74.1717 -35.6266 74.1725 -96.7255 187.833 -35.6264 187.832 -170.633 GPRESSURE: 697000 -53.6605 78.5501 -70.783 4.65591 -55.2431 157.509 -81.1173 101.083 -148.364 PRESSAVG: 697000 -20.2355 -24.4962 -33.8107 -24.4962 -2.29529 -25.682 -33.8107 -25.682 18.4 GPRESSAVG: 697000 -20.0683 -24.478 -34.153 -24.2409 -2.45774 -25.4987 -33.7793 -25.6422 18.3584 TIMING: 697000 CPU: 1811.25, 0.00257869/step Wall: 1811.25, 0.00257869/step, 6.66377 hours remaining, 210.511719 MB of memory in use. ENERGY: 697000 593.7868 1779.6480 1746.4080 99.0550 -212169.4919 18166.2298 0.0000 0.0000 34610.6321 -155173.7321 300.1614 -189784.3642 -155078.7227 299.6249 -120.0739 -85.7558 562147.4211 -1.3769 -1.3892 PRESSURE: 698000 -209.846 -205.017 -96.0793 -205.018 -239.204 56.6788 -96.0793 56.6783 -235.106 GPRESSURE: 698000 -230.153 -199.803 -42.448 -152.811 -227.123 51.327 -87.278 68.3735 -133.636 PRESSAVG: 698000 6.91038 -11.4035 -12.0189 -11.4035 -3.18143 2.43156 -12.0189 2.43153 -11.2541 GPRESSAVG: 698000 6.94446 -11.307 -11.6483 -11.4601 -3.07257 2.62142 -12.4732 2.49169 -11.3252 TIMING: 698000 CPU: 1813.82, 0.00256116/step Wall: 1813.82, 0.00256116/step, 6.61774 hours remaining, 210.714844 MB of memory in use. ENERGY: 698000 616.6698 1739.4749 1724.8821 88.9565 -212304.9429 18065.3314 0.0000 0.0000 34655.5674 -155414.0608 300.5511 -190069.6282 -155320.8123 299.7858 -228.0520 -196.9709 561389.8068 -2.5084 -2.4844 PRESSURE: 699000 -381.429 -121.104 -9.98067 -121.103 171.732 -92.7938 -9.98137 -92.7952 -42.2827 GPRESSURE: 699000 -340.203 -65.1116 -7.82567 -166.338 234.795 10.6692 -89.9869 -87.2681 -49.8722 PRESSAVG: 699000 7.73605 -29.1601 -16.2183 -29.1602 0.464109 -20.7759 -16.2183 -20.7759 7.53149 GPRESSAVG: 699000 7.4623 -29.1935 -15.9759 -29.275 0.695717 -20.8164 -16.2788 -21.0381 7.3876 TIMING: 699000 CPU: 1816.39, 0.00257039/step Wall: 1816.39, 0.00257039/step, 6.6409 hours remaining, 210.714844 MB of memory in use. ENERGY: 699000 615.9687 1734.6191 1741.3410 100.7146 -212836.4046 18382.3827 0.0000 0.0000 34502.2736 -155759.1048 299.2216 -190261.3784 -155661.4977 298.4472 -83.9934 -51.7598 561028.6942 5.2439 5.1819 PRESSURE: 700000 164.149 10.7314 59.2819 10.7312 28.5106 -0.935025 59.2812 -0.93457 -8.80641 GPRESSURE: 700000 156.762 68.6429 84.0499 -37.0971 108.896 -4.26802 -44.298 -30.9088 24.5549 PRESSAVG: 700000 -11.679 -26.4463 8.19727 -26.4463 42.0754 -22.557 8.19725 -22.557 -11.0418 GPRESSAVG: 700000 -11.5696 -26.0883 8.16711 -26.837 41.8853 -22.5984 8.31572 -22.7112 -11.0456 TIMING: 700000 CPU: 1818.95, 0.00256092/step Wall: 1818.95, 0.00256092/step, 6.61572 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: 700000 595.0749 1791.5286 1729.8589 96.8987 -212234.2170 18364.3943 0.0000 0.0000 34550.9988 -155105.4628 299.6442 -189656.4616 -155013.3319 299.6374 61.2844 96.7378 562272.9233 6.4515 6.4234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 700000 WRITING COORDINATES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1823.11 LDB: ============== END OF LOAD BALANCING =============== 1823.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1823.11 LDB: ============= START OF LOAD BALANCING ============== 1823.37 LDB: Largest compute 5787 load 0.020230 is 17.0% of average load 0.118978 LDB: Average compute 0.001336 is 1.1% of average load 0.118978 LDB: TIME 1823.37 LOAD: AVG 0.118978 MAX 0.164573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 1823.37 LOAD: AVG 0.118978 MAX 0.164573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 1823.37 LOAD: AVG 0.118978 MAX 0.164573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: ============== END OF LOAD BALANCING =============== 1823.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1823.38 PRESSURE: 701000 201.632 237.476 42.2368 237.477 308.988 -33.6439 42.2388 -33.6433 -80.3502 GPRESSURE: 701000 178.736 234.508 45.0125 253.01 355.644 -0.635029 50.6952 -3.24039 -15.1411 PRESSAVG: 701000 -2.26564 -15.4334 5.6152 -15.4334 7.85596 -32.5632 5.61517 -32.5632 -16.9932 GPRESSAVG: 701000 -2.26427 -15.0685 5.02337 -15.4402 7.55083 -32.2557 6.27402 -32.5808 -16.7963 TIMING: 701000 CPU: 1821.65, 0.0027015/step Wall: 1821.65, 0.0027015/step, 6.97812 hours remaining, 211.988281 MB of memory in use. ENERGY: 701000 593.4654 1810.0801 1728.9587 112.8416 -212020.1012 18335.1031 0.0000 0.0000 34562.3675 -154877.2848 299.7428 -189439.6523 -154782.6390 300.0136 143.4231 173.0797 562063.3996 -3.8010 -3.8366 PRESSURE: 702000 62.8414 -28.8771 29.8336 -28.8756 39.8241 -94.4278 29.8339 -94.4288 -127.819 GPRESSURE: 702000 121.395 -12.915 11.78 -104.135 89.9136 -171.597 43.8807 -67.0667 -115.293 PRESSAVG: 702000 -3.47719 8.38493 -0.438031 8.38493 6.98738 2.35881 -0.438022 2.35887 7.80488 GPRESSAVG: 702000 -3.36155 7.84339 -0.166527 8.33981 7.15421 2.44952 -0.869651 2.26522 7.50818 TIMING: 702000 CPU: 1824.21, 0.00255928/step Wall: 1824.21, 0.00255928/step, 6.61006 hours remaining, 212.000000 MB of memory in use. ENERGY: 702000 555.3726 1745.8448 1779.0668 103.2554 -211487.8973 17969.8298 0.0000 0.0000 34667.4883 -154667.0397 300.6544 -189334.5279 -154574.5990 300.6137 -8.3844 32.0052 563465.0210 3.7717 3.7669 PRESSURE: 703000 -148.151 4.37393 48.9785 4.37366 2.36483 -78.1222 48.9789 -78.1217 -12.2923 GPRESSURE: 703000 -178.567 6.17885 -53.3007 74.7795 70.2357 -54.7507 85.4902 -95.5688 67.1448 PRESSAVG: 703000 -40.6576 -5.23569 7.36331 -5.23569 -8.47455 -31.4163 7.36336 -31.4163 35.8793 GPRESSAVG: 703000 -40.542 -4.82549 7.67405 -4.93666 -8.43374 -31.1079 7.27001 -31.421 35.9257 TIMING: 703000 CPU: 1826.77, 0.00256029/step Wall: 1826.77, 0.00256029/step, 6.61194 hours remaining, 212.000000 MB of memory in use. ENERGY: 703000 624.5330 1771.4673 1708.2685 104.2340 -212051.9837 18246.5070 0.0000 0.0000 34890.5017 -154706.4722 302.5885 -189596.9739 -154615.5244 301.0578 -52.6929 -13.7288 563151.1870 -4.4176 -4.3500 PRESSURE: 704000 -255.017 -16.174 17.2875 -16.1756 -3.87192 -31.3616 17.2878 -31.362 -97.1661 GPRESSURE: 704000 -172.111 83.3676 -11.2647 -88.1166 14.205 47.5526 39.9846 -75.4766 -96.3193 PRESSAVG: 704000 -30.2777 -10.0259 30.7362 -10.0259 9.76455 21.4916 30.7362 21.4915 12.347 GPRESSAVG: 704000 -30.3607 -10.0701 30.4063 -10.6665 9.6554 21.4923 30.7525 21.3846 12.5121 TIMING: 704000 CPU: 1829.33, 0.00255981/step Wall: 1829.33, 0.00255981/step, 6.61 hours remaining, 212.000000 MB of memory in use. ENERGY: 704000 590.8710 1803.4874 1738.2005 90.9794 -212285.1021 18050.8423 0.0000 0.0000 34545.7859 -155464.9357 299.5990 -190010.7215 -155364.5014 299.9697 -118.6851 -84.7419 561018.8205 -2.7221 -2.7310 LDB: ============= START OF LOAD BALANCING ============== 1833.36 LDB: ============== END OF LOAD BALANCING =============== 1833.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1833.36 LDB: ============= START OF LOAD BALANCING ============== 1833.62 LDB: Largest compute 5787 load 0.019857 is 16.7% of average load 0.118930 LDB: Average compute 0.001337 is 1.1% of average load 0.118930 LDB: TIME 1833.62 LOAD: AVG 0.11893 MAX 0.163885 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.773 MB LDB: TIME 1833.63 LOAD: AVG 0.11893 MAX 0.163885 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.773 MB LDB: TIME 1833.63 LOAD: AVG 0.11893 MAX 0.163885 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.773 MB LDB: ============== END OF LOAD BALANCING =============== 1833.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1833.63 WRITING COORDINATES TO DCD FILE MD.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: 705000 -117.556 -139.389 165.545 -139.389 77.1719 107.36 165.544 107.362 140.018 GPRESSURE: 705000 -56.1823 -160.625 95.8531 -131.946 91.2546 5.09648 115.507 175.309 137.571 PRESSAVG: 705000 17.1096 -50.5499 10.6279 -50.5499 1.73358 6.47681 10.6279 6.4768 -17.9169 GPRESSAVG: 705000 17.0757 -51.0866 10.9438 -49.9519 1.96486 5.90043 10.3939 7.02872 -18.1799 TIMING: 705000 CPU: 1831.93, 0.00260379/step Wall: 1831.93, 0.00260379/step, 6.72284 hours remaining, 211.488281 MB of memory in use. ENERGY: 705000 618.2978 1790.3981 1741.2468 106.9829 -212640.8214 18372.8380 0.0000 0.0000 34430.4686 -155580.5892 298.5989 -190011.0578 -155490.1043 298.8715 33.2113 57.5479 561326.3053 0.3087 0.2869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 705000 PRESSURE: 706000 -83.3122 120.488 41.6262 120.488 67.8632 37.7148 41.6271 37.7156 105.372 GPRESSURE: 706000 -86.1222 170.894 83.1575 164.665 134.065 63.9532 19.7065 35.2199 141.852 PRESSAVG: 706000 2.88886 -22.1115 15.0806 -22.1116 7.09732 8.66044 15.0806 8.6604 2.66322 GPRESSAVG: 706000 2.81025 -21.9721 15.2194 -22.2507 7.45618 8.9183 14.7686 8.2215 2.64385 TIMING: 706000 CPU: 1834.49, 0.00255749/step Wall: 1834.49, 0.00255749/step, 6.6026 hours remaining, 211.488281 MB of memory in use. ENERGY: 706000 594.6395 1741.5673 1738.7621 93.0032 -212348.4624 18328.1494 0.0000 0.0000 34421.1892 -155431.1517 298.5184 -189852.3409 -155329.3282 298.6179 29.9744 63.2648 561368.7504 4.2165 4.3034 PRESSURE: 707000 -183.346 46.8044 -60.6128 46.8052 139.972 -5.63947 -60.6135 -5.63938 -122.414 GPRESSURE: 707000 -181.465 69.9223 27.083 88.8414 132.86 13.7188 -81.9226 -64.098 -26.8309 PRESSAVG: 707000 -18.1915 -8.49933 -30.0607 -8.49932 8.94129 7.76338 -30.0607 7.76341 -8.59317 GPRESSAVG: 707000 -18.1133 -8.42073 -30.1819 -8.41551 8.59243 7.76223 -29.7877 7.84661 -8.71846 TIMING: 707000 CPU: 1837.05, 0.00256102/step Wall: 1837.05, 0.00256102/step, 6.61099 hours remaining, 211.488281 MB of memory in use. ENERGY: 707000 633.8569 1756.0864 1762.0170 102.2627 -212217.7467 18205.9393 0.0000 0.0000 34545.7346 -155211.8497 299.5985 -189757.5843 -155121.8733 299.6884 -55.2626 -25.1452 562256.0642 -5.9478 -6.0798 PRESSURE: 708000 117.173 149.692 -3.51679 149.693 -101.486 -85.1597 -3.51575 -85.1619 381.205 GPRESSURE: 708000 74.0286 129.167 40.5272 171.534 -5.85769 -103.513 13.1342 -84.7222 421.872 PRESSAVG: 708000 19.7098 15.3125 -0.968137 15.3125 -14.5743 7.16336 -0.968133 7.16335 -8.65849 GPRESSAVG: 708000 19.456 15.3275 -1.18258 15.298 -14.5292 7.27342 -1.02938 6.94101 -8.57465 TIMING: 708000 CPU: 1839.61, 0.0025593/step Wall: 1839.61, 0.0025593/step, 6.60584 hours remaining, 211.488281 MB of memory in use. ENERGY: 708000 594.3530 1785.2332 1755.1379 103.8220 -212180.0599 18340.1143 0.0000 0.0000 34321.8745 -155279.5250 297.6571 -189601.3995 -155187.4030 299.4515 132.2973 163.3477 560992.0738 -1.1743 -1.2159 LDB: ============= START OF LOAD BALANCING ============== 1843.64 LDB: ============== END OF LOAD BALANCING =============== 1843.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1843.64 LDB: ============= START OF LOAD BALANCING ============== 1843.9 LDB: Largest compute 5787 load 0.020415 is 17.2% of average load 0.119005 LDB: Average compute 0.001337 is 1.1% of average load 0.119005 LDB: TIME 1843.9 LOAD: AVG 0.119005 MAX 0.163346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.035 MB LDB: TIME 1843.9 LOAD: AVG 0.119005 MAX 0.163346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: TIME 1843.9 LOAD: AVG 0.119005 MAX 0.163346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: ============== END OF LOAD BALANCING =============== 1843.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1843.91 PRESSURE: 709000 -112.076 21.1684 -1.7024 21.1682 -145.485 -42.0971 -1.70159 -42.0954 -32.1652 GPRESSURE: 709000 -87.5037 17.6172 -53.0901 81.0061 -143.265 8.79532 79.6973 -8.12714 38.4214 PRESSAVG: 709000 3.89329 2.35123 29.4014 2.35121 0.0599106 -2.79258 29.4014 -2.79257 -5.82425 GPRESSAVG: 709000 4.14091 2.58792 29.9138 2.31306 0.187323 -3.05403 29.1517 -2.63206 -6.08383 TIMING: 709000 CPU: 1842.18, 0.00257257/step Wall: 1842.18, 0.00257257/step, 6.63937 hours remaining, 212.769531 MB of memory in use. ENERGY: 709000 604.5654 1810.2346 1733.7660 98.4176 -212261.3108 18222.6070 0.0000 0.0000 34240.1245 -155551.5957 296.9481 -189791.7202 -155455.8329 299.0162 -96.5752 -64.1157 562235.8845 -0.6237 -0.5852 PRESSURE: 710000 -262.768 -43.0848 -8.42483 -43.0847 -210.195 161.631 -8.4251 161.631 -149.131 GPRESSURE: 710000 -211.665 -82.5553 -111.564 16.6251 -188.496 111.848 107.028 213.135 -122.089 PRESSAVG: 710000 4.08046 37.5111 -12.8256 37.5111 -17.0019 8.65471 -12.8256 8.6547 23.2967 GPRESSAVG: 710000 3.80044 37.5161 -12.9673 36.9718 -16.9719 8.85953 -12.5543 8.93057 23.3416 TIMING: 710000 CPU: 1844.74, 0.00255598/step Wall: 1844.74, 0.00255598/step, 6.59585 hours remaining, 212.839844 MB of memory 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 613.8892 1798.8161 1728.1335 103.0620 -212031.9591 17935.7731 0.0000 0.0000 34412.7547 -155439.5305 298.4453 -189852.2852 -155344.4719 298.5657 -207.3647 -174.0834 561512.5565 3.4584 3.3900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 710000 WRITING COORDINATES TO DCD FILE MD.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 -314.801 36.0294 217.355 36.0292 -184.529 -148.486 217.355 -148.486 -169.175 GPRESSURE: 711000 -327.507 131.035 259.605 25.4199 -190.637 -118.1 131.93 -136.441 -49.9438 PRESSAVG: 711000 0.745829 -2.93587 13.4997 -2.93585 -19.9444 -17.4704 13.4997 -17.4705 23.5596 GPRESSAVG: 711000 0.98264 -3.39048 13.814 -2.58538 -20.2599 -17.4591 13.3086 -17.8739 23.7443 TIMING: 711000 CPU: 1847.32, 0.00258246/step Wall: 1847.32, 0.00258246/step, 6.66347 hours remaining, 212.839844 MB of memory in use. ENERGY: 711000 619.0460 1790.4248 1750.6279 102.8079 -212098.5653 17986.6332 0.0000 0.0000 34284.1638 -155564.8617 297.3300 -189849.0256 -155474.0524 299.0140 -222.8349 -189.3624 561294.6209 1.4537 1.4890 PRESSURE: 712000 -215.283 -66.6582 156.852 -66.6581 23.4524 40.1654 156.851 40.167 -241.096 GPRESSURE: 712000 -173.038 39.6932 165.593 -58.7234 55.3443 -35.786 229.504 122.475 -233.166 PRESSAVG: 712000 -18.1743 -45.743 35.631 -45.743 20.2029 -12.3963 35.631 -12.3963 8.93847 GPRESSAVG: 712000 -18.3777 -45.257 35.4365 -45.8677 20.4026 -12.9124 35.9506 -12.076 8.90402 TIMING: 712000 CPU: 1849.88, 0.00255984/step Wall: 1849.88, 0.00255984/step, 6.60439 hours remaining, 212.839844 MB of memory in use. ENERGY: 712000 597.8592 1725.4213 1740.7176 104.0225 -212520.2306 18258.2537 0.0000 0.0000 34465.0285 -155628.9276 298.8986 -190093.9561 -155530.4906 298.6682 -144.3089 -116.9530 561319.0637 3.6557 3.6430 LDB: ============= START OF LOAD BALANCING ============== 1853.91 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1853.91 LDB: =============== DONE WITH MIGRATION ================ 1853.92 LDB: ============= START OF LOAD BALANCING ============== 1854.17 LDB: Largest compute 5787 load 0.019468 is 16.4% of average load 0.118952 LDB: Average compute 0.001334 is 1.1% of average load 0.118952 LDB: TIME 1854.18 LOAD: AVG 0.118952 MAX 0.163769 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.203 MB LDB: TIME 1854.18 LOAD: AVG 0.118952 MAX 0.163769 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: TIME 1854.18 LOAD: AVG 0.118952 MAX 0.163769 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: ============== END OF LOAD BALANCING =============== 1854.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1854.18 PRESSURE: 713000 -418.973 -117.513 206.649 -117.514 -245.739 -19.4644 206.65 -19.4651 -72.9661 GPRESSURE: 713000 -371.592 -85.2228 222.047 -126.187 -153.155 -106.959 173.666 5.92883 -108.721 PRESSAVG: 713000 43.3945 -28.3394 7.28304 -28.3394 -25.7245 -23.387 7.28301 -23.3869 -0.279207 GPRESSAVG: 713000 43.479 -28.1751 7.13738 -28.2453 -26.0307 -23.2674 7.09292 -23.2127 -0.0683797 TIMING: 713000 CPU: 1852.46, 0.0025768/step Wall: 1852.46, 0.0025768/step, 6.64743 hours remaining, 210.714844 MB of memory in use. ENERGY: 713000 593.6650 1771.8218 1753.0345 100.5770 -212009.6713 17919.1815 0.0000 0.0000 34526.8528 -155344.5388 299.4348 -189871.3916 -155247.4595 298.7184 -245.8926 -211.1562 561694.5461 5.7969 5.7933 PRESSURE: 714000 -119.087 103.597 79.2392 103.596 98.6867 38.0682 79.2386 38.0675 100.011 GPRESSURE: 714000 -61.2869 71.7897 37.082 135.144 81.9939 35.895 66.2289 37.6103 142.692 PRESSAVG: 714000 -5.46308 -57.3568 13.9442 -57.3568 -10.5066 -22.3016 13.9442 -22.3015 20.5348 GPRESSAVG: 714000 -5.45011 -57.8685 14.2139 -57.2594 -10.0128 -21.8805 13.8004 -22.6719 20.3605 TIMING: 714000 CPU: 1855.01, 0.00255793/step Wall: 1855.01, 0.00255793/step, 6.59805 hours remaining, 210.714844 MB of memory in use. ENERGY: 714000 602.4642 1747.0395 1740.3250 99.8706 -212185.9756 18271.4100 0.0000 0.0000 34370.6445 -155354.2218 298.0801 -189724.8663 -155263.5258 299.3881 26.5369 54.4663 561918.3842 1.5217 1.6325 PRESSURE: 715000 -235.158 -25.1158 15.3404 -25.1156 -260.498 -15.3829 15.3412 -15.3812 -34.8633 GPRESSURE: 715000 -249.486 31.7487 90.8217 -46.8389 -184.222 -49.5101 -46.116 -32.2429 3.77085 PRESSAVG: 715000 10.3434 -12.1054 -11.3672 -12.1054 -3.2906 15.4051 -11.3671 15.4051 5.95848 GPRESSAVG: 715000 9.83268 -11.6487 -11.6165 -12.1208 -3.22705 15.2648 -10.9142 15.704 6.53863 TIMING: 715000 CPU: 1857.58, 0.00256398/step Wall: 1857.58, 0.00256398/step, 6.61293 hours remaining, 210.714844 MB of memory in use. ENERGY: 715000 579.6378 1792.6898 1756.5611 105.5014 -212078.9174 17909.9934 0.0000 0.0000 34500.8190 -155433.7150 299.2090 -189934.5339 -155337.9820 298.9100 -176.8400 -143.3124 561044.4880 4.3371 4.3814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 715000 WRITING COORDINATES TO DCD FILE MD.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 -189.613 24.6763 -84.6101 24.675 -188.163 -27.7267 -84.6119 -27.7285 -185.477 GPRESSURE: 716000 -180.534 11.5428 -74.8544 17.2921 -183.386 31.5223 -1.73213 19.6594 -92.1348 PRESSAVG: 716000 21.67 -20.6205 8.52078 -20.6205 -7.11158 46.8454 8.52076 46.8454 -3.95386 GPRESSAVG: 716000 21.8521 -20.583 8.49218 -20.8871 -7.39541 47.1496 8.11992 46.8759 -3.84651 TIMING: 716000 CPU: 1860.22, 0.0026456/step Wall: 1860.22, 0.0026456/step, 6.82271 hours remaining, 210.714844 MB of memory in use. ENERGY: 716000 614.3683 1772.1025 1760.7607 97.9310 -212196.5786 17955.5703 0.0000 0.0000 34575.9169 -155419.9289 299.8603 -189995.8458 -155324.9180 299.5552 -187.7511 -152.0183 561879.6990 3.5348 3.5367 LDB: ============= START OF LOAD BALANCING ============== 1864.26 LDB: ============== END OF LOAD BALANCING =============== 1864.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1864.26 LDB: ============= START OF LOAD BALANCING ============== 1864.52 LDB: Largest compute 5841 load 0.018827 is 15.8% of average load 0.119079 LDB: Average compute 0.001337 is 1.1% of average load 0.119079 LDB: TIME 1864.52 LOAD: AVG 0.119079 MAX 0.164715 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 1864.52 LOAD: AVG 0.119079 MAX 0.164715 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 1864.52 LOAD: AVG 0.119079 MAX 0.164715 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1864.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1864.53 PRESSURE: 717000 -280.296 -95.0921 -70.2578 -95.092 18.4688 22.0233 -70.2578 22.0236 56.1214 GPRESSURE: 717000 -229.783 -138.876 -29.6242 -75.7113 -3.11381 49.3767 -134.638 38.7888 130.97 PRESSAVG: 717000 45.3035 14.2994 -21.3674 14.2994 13.2628 -13.0366 -21.3674 -13.0366 -29.2037 GPRESSAVG: 717000 45.3044 14.2343 -21.7083 14.1192 13.4456 -12.67 -21.1741 -13.0174 -29.4107 TIMING: 717000 CPU: 1862.8, 0.00257718/step Wall: 1862.8, 0.00257718/step, 6.64554 hours remaining, 212.371094 MB of memory in use. ENERGY: 717000 624.0341 1787.5269 1747.4289 99.3292 -212313.0624 18269.0608 0.0000 0.0000 34129.5809 -155656.1015 295.9894 -189785.6824 -155571.0439 298.5845 -68.5685 -33.9756 562008.6661 9.7875 9.7798 PRESSURE: 718000 -3.73412 -60.0162 75.3546 -60.0165 -6.13096 -8.9325 75.3545 -8.93282 -71.0497 GPRESSURE: 718000 -14.6686 -104.177 57.9248 -29.1043 -14.4053 -30.9282 -3.6061 5.98189 34.2607 PRESSAVG: 718000 -20.0281 -10.6989 -23.8994 -10.6989 -22.2397 45.6482 -23.8993 45.6482 34.8074 GPRESSAVG: 718000 -20.0609 -11.0155 -23.5298 -10.4933 -22.265 45.0006 -24.2357 45.3161 35.0674 TIMING: 718000 CPU: 1865.37, 0.0025673/step Wall: 1865.37, 0.0025673/step, 6.61936 hours remaining, 212.570312 MB of memory in use. ENERGY: 718000 593.6591 1794.4075 1745.7776 104.2859 -212439.6827 18240.6763 0.0000 0.0000 34424.8479 -155536.0282 298.5501 -189960.8761 -155446.8332 298.4599 -26.9716 1.7289 562112.2022 -2.4868 -2.4195 PRESSURE: 719000 -126.654 -126.721 99.9803 -126.72 -41.0903 -47.7974 99.9805 -47.7984 -10.8893 GPRESSURE: 719000 -137.012 0.0636639 81.5722 -149.895 -0.717605 -91.5131 85.0275 -60.5535 59.6464 PRESSAVG: 719000 21.2194 30.7824 19.6432 30.7824 1.61522 16.0172 19.6433 16.0172 -3.81532 GPRESSAVG: 719000 21.2247 30.754 19.7442 30.7385 1.55783 16.3367 19.4932 16.2182 -3.57842 TIMING: 719000 CPU: 1867.93, 0.00255622/step Wall: 1867.93, 0.00255622/step, 6.59009 hours remaining, 212.570312 MB of memory in use. ENERGY: 719000 645.1738 1806.0345 1750.5214 102.4250 -212080.2386 18079.6423 0.0000 0.0000 34458.2071 -155238.2345 298.8394 -189696.4416 -155136.3127 299.0992 -59.5445 -26.0279 562069.2833 6.3398 6.4014 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 720000 -157.764 30.4339 152.793 30.4354 33.8016 89.3813 152.794 89.3827 -46.0002 GPRESSURE: 720000 -98.7127 107.541 85.6635 -25.174 75.5208 226.281 136.308 48.5708 -31.4645 PRESSAVG: 720000 -4.5128 15.637 -10.4521 15.637 12.693 -11.8713 -10.4521 -11.8713 6.25977 GPRESSAVG: 720000 -4.64178 15.1491 -10.5737 15.7731 13.088 -11.7706 -10.1312 -12.1156 6.02028 TIMING: 720000 CPU: 1870.53, 0.00260433/step Wall: 1870.53, 0.00260433/step, 6.71338 hours remaining, 212.570312 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: 720000 607.1126 1795.8206 1729.0474 97.8584 -212238.8078 18165.7788 0.0000 0.0000 34625.0592 -155218.1308 300.2865 -189843.1900 -155124.9353 299.5980 -56.6541 -18.2188 562935.0180 4.8133 4.8222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 720000 LDB: ============= START OF LOAD BALANCING ============== 1874.57 LDB: ============== END OF LOAD BALANCING =============== 1874.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1874.57 LDB: ============= START OF LOAD BALANCING ============== 1874.83 LDB: Largest compute 5841 load 0.018804 is 15.8% of average load 0.119031 LDB: Average compute 0.001339 is 1.1% of average load 0.119031 LDB: TIME 1874.83 LOAD: AVG 0.119031 MAX 0.16368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.508 MB LDB: TIME 1874.83 LOAD: AVG 0.119031 MAX 0.16368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.508 MB LDB: TIME 1874.83 LOAD: AVG 0.119031 MAX 0.16368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.508 MB LDB: ============== END OF LOAD BALANCING =============== 1874.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1874.84 PRESSURE: 721000 -109.895 -16.5335 5.0626 -16.5318 -0.753922 -9.25818 5.06217 -9.25871 -124.745 GPRESSURE: 721000 -102.494 -19.398 35.4938 -74.2861 27.8863 -15.5325 -24.3341 -49.3577 -59.9093 PRESSAVG: 721000 5.41694 -0.522246 -18.0923 -0.522259 13.8609 -2.38402 -18.0923 -2.38401 -24.1332 GPRESSAVG: 721000 5.16687 0.639604 -18.1029 -1.36629 13.7304 -2.70193 -18.1912 -2.25418 -23.8228 TIMING: 721000 CPU: 1873.11, 0.00257789/step Wall: 1873.11, 0.00257789/step, 6.64451 hours remaining, 213.539062 MB of memory in use. ENERGY: 721000 603.5332 1770.3404 1736.3983 96.8002 -211971.5883 18036.4054 0.0000 0.0000 34501.2446 -155226.8664 299.2127 -189728.1110 -155132.4918 299.9167 -78.4645 -44.8389 561867.3714 -1.6185 -1.6419 PRESSURE: 722000 49.1541 -129.472 59.2467 -129.471 153.577 -93.9198 59.2475 -93.92 58.2377 GPRESSURE: 722000 63.5553 -180.677 -6.10536 -40.9526 185.306 -155.741 108.779 40.1648 112.182 PRESSAVG: 722000 -4.42892 -11.037 6.42815 -11.037 -17.5012 -12.6919 6.42818 -12.6919 26.4181 GPRESSAVG: 722000 -4.09158 -11.7797 6.51196 -10.9216 -17.392 -12.6143 6.15232 -12.2891 26.1557 TIMING: 722000 CPU: 1875.67, 0.00256079/step Wall: 1875.67, 0.00256079/step, 6.59973 hours remaining, 213.539062 MB of memory in use. ENERGY: 722000 614.4416 1770.3444 1730.9055 107.6443 -211956.6902 18387.2422 0.0000 0.0000 34408.2080 -154937.9043 298.4058 -189346.1122 -154844.8653 300.0089 86.9896 120.3477 562674.7536 1.4960 1.5574 PRESSURE: 723000 13.4817 -27.7314 149.16 -27.7306 66.7344 -61.2166 149.16 -61.2148 232.197 GPRESSURE: 723000 96.6286 -91.1958 108.244 64.2709 80.234 -136.805 206.839 -1.32979 237.42 PRESSAVG: 723000 8.06262 -3.68091 -15.8263 -3.68091 7.53442 -11.6794 -15.8263 -11.6794 4.27457 GPRESSAVG: 723000 8.18251 -3.70471 -15.6392 -3.21026 7.5344 -12.3208 -15.7087 -11.1326 4.25794 TIMING: 723000 CPU: 1878.22, 0.00255647/step Wall: 1878.22, 0.00255647/step, 6.58787 hours remaining, 213.539062 MB of memory in use. ENERGY: 723000 583.1878 1789.4458 1732.7480 105.6473 -212362.8335 18398.9364 0.0000 0.0000 34461.4607 -155291.4076 298.8677 -189752.8683 -155198.0966 299.3988 104.1375 138.0943 562038.6040 6.6239 6.6583 PRESSURE: 724000 29.6182 -50.3986 -45.6304 -50.3986 46.3276 -63.1771 -45.6296 -63.1769 54.1309 GPRESSURE: 724000 78.3888 -67.2225 -124.955 -65.7951 74.5752 -10.9224 -16.8037 -91.8658 64.3837 PRESSAVG: 724000 -3.26223 10.7901 1.32188 10.7901 8.02965 13.0295 1.32188 13.0295 -23.1442 GPRESSAVG: 724000 -3.01895 11.1956 1.44604 10.4681 7.98303 13.2643 1.27486 12.7415 -23.3685 TIMING: 724000 CPU: 1880.79, 0.00256248/step Wall: 1880.79, 0.00256248/step, 6.60267 hours remaining, 213.539062 MB of memory in use. ENERGY: 724000 618.2727 1851.8786 1710.1029 97.4811 -212659.8171 18337.0238 0.0000 0.0000 34313.7656 -155731.2923 297.5868 -190045.0580 -155640.8759 298.7516 43.3589 72.4492 561986.6466 -6.1256 -6.1348 LDB: ============= START OF LOAD BALANCING ============== 1884.82 LDB: ============== END OF LOAD BALANCING =============== 1884.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1884.82 LDB: ============= START OF LOAD BALANCING ============== 1885.08 LDB: Largest compute 5797 load 0.016930 is 14.2% of average load 0.118969 LDB: Average compute 0.001335 is 1.1% of average load 0.118969 LDB: TIME 1885.09 LOAD: AVG 0.118969 MAX 0.164495 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.672 MB LDB: TIME 1885.09 LOAD: AVG 0.118969 MAX 0.164495 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.672 MB LDB: TIME 1885.09 LOAD: AVG 0.118969 MAX 0.164495 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.672 MB LDB: ============== END OF LOAD BALANCING =============== 1885.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1885.09 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 725000 WRITING COORDINATES TO RESTART FILE AT STEP 725000 FINISHED WRITING RESTART COORDINATES PRESSURE: 725000 -345.288 -46.8824 -83.293 -46.8826 -394.56 44.6662 -83.2938 44.6673 -234.179 GPRESSURE: 725000 -341.034 -0.710144 -149.526 -111.452 -321.762 121.944 -43.5905 64.4249 -207.794 PRESSAVG: 725000 -14.8624 -2.07425 -6.59689 -2.07422 -5.91495 2.38151 -6.59687 2.38149 17.1944 GPRESSAVG: 725000 -15.0863 -2.10708 -6.86188 -1.87302 -5.66929 2.66536 -6.35306 2.11706 17.2805 TIMING: 725000 CPU: 1883.38, 0.00258893/step Wall: 1883.38, 0.00258893/step, 6.6701 hours remaining, 212.324219 MB of memory in use. ENERGY: 725000 598.8489 1814.2624 1735.8036 102.9675 -212025.7255 17991.7158 0.0000 0.0000 34284.5382 -155497.5892 297.3333 -189782.1274 -155400.1736 298.5294 -324.6756 -290.1965 564093.3049 -1.1943 -1.1583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 725000 WRITING VELOCITIES TO RESTART FILE AT STEP 725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 726000 -41.9157 83.3128 116.782 83.3115 -122.266 -134.49 116.781 -134.489 -323.611 GPRESSURE: 726000 53.0613 72.9129 74.725 131.623 -120.653 -83.3677 83.3136 -145.466 -319.526 PRESSAVG: 726000 -0.908856 16.3509 9.10186 16.3509 1.78802 14.731 9.10189 14.731 9.76342 GPRESSAVG: 726000 -0.991004 16.4654 9.63776 16.1154 1.98979 14.6921 8.79276 14.9795 9.63099 TIMING: 726000 CPU: 1885.94, 0.00256824/step Wall: 1885.94, 0.00256824/step, 6.61608 hours remaining, 212.324219 MB of memory in use. ENERGY: 726000 609.5108 1696.9428 1745.4029 105.0561 -211612.2303 17785.7585 0.0000 0.0000 34325.3427 -155344.2166 297.6872 -189669.5593 -155249.9118 299.0783 -162.5974 -129.0391 561741.7890 3.5475 3.5433 PRESSURE: 727000 -77.7495 178.872 15.6219 178.872 188.536 -38.3741 15.6218 -38.3735 28.4517 GPRESSURE: 727000 -4.68531 134.98 58.4424 148.228 204.655 -101.605 -0.628766 16.7504 46.1033 PRESSAVG: 727000 -13.8904 19.3058 38.5738 19.3058 20.4432 -20.7293 38.5739 -20.7293 -3.79703 GPRESSAVG: 727000 -13.9199 19.1932 38.4581 19.8568 20.0931 -20.9777 38.6367 -20.5838 -3.57266 TIMING: 727000 CPU: 1888.52, 0.00257262/step Wall: 1888.52, 0.00257262/step, 6.62663 hours remaining, 212.324219 MB of memory in use. ENERGY: 727000 612.4757 1735.1815 1740.2395 93.0583 -211963.4711 18399.6197 0.0000 0.0000 34552.7785 -154830.1178 299.6596 -189382.8963 -154732.0490 299.2119 46.4126 82.0245 563908.3612 0.9186 0.8668 PRESSURE: 728000 183.208 -21.6737 73.004 -21.6733 43.3559 72.4312 73.0047 72.4321 177.625 GPRESSURE: 728000 246.766 -11.3296 43.062 -25.9366 105.555 13.5491 97.1554 48.4016 150.642 PRESSAVG: 728000 -18.4765 -15.6573 20.7012 -15.6572 -4.59714 -16.9799 20.7012 -16.9799 15.5763 GPRESSAVG: 728000 -18.2836 -15.8793 20.3689 -15.7281 -4.40053 -16.968 21.4291 -16.7857 15.303 TIMING: 728000 CPU: 1891.09, 0.00256956/step Wall: 1891.09, 0.00256956/step, 6.61805 hours remaining, 212.324219 MB of memory in use. ENERGY: 728000 594.3461 1764.3593 1762.8356 113.8972 -212223.9202 18322.9744 0.0000 0.0000 34850.4232 -154815.0843 302.2409 -189665.5076 -154727.1594 300.7670 134.7299 167.6546 562253.9551 -2.4991 -2.4604 LDB: ============= START OF LOAD BALANCING ============== 1895.12 LDB: ============== END OF LOAD BALANCING =============== 1895.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1895.12 LDB: ============= START OF LOAD BALANCING ============== 1895.38 LDB: Largest compute 5841 load 0.017993 is 15.1% of average load 0.119093 LDB: Average compute 0.001333 is 1.1% of average load 0.119093 LDB: TIME 1895.38 LOAD: AVG 0.119093 MAX 0.165701 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.004 MB LDB: TIME 1895.38 LOAD: AVG 0.119093 MAX 0.165701 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: TIME 1895.38 LOAD: AVG 0.119093 MAX 0.165701 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: ============== END OF LOAD BALANCING =============== 1895.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1895.39 PRESSURE: 729000 -193.42 -217.262 -72.8095 -217.262 137.805 61.8222 -72.8085 61.8226 304.625 GPRESSURE: 729000 -152.228 -257.979 -55.0357 -197.32 144.867 47.7995 -145.912 47.7237 363.387 PRESSAVG: 729000 -38.0088 -10.1369 -1.59004 -10.1369 12.4674 18.2035 -1.59004 18.2035 37.7033 GPRESSAVG: 729000 -38.0852 -9.72198 -1.37356 -10.5556 12.5214 18.3623 -1.91691 17.6557 37.8718 TIMING: 729000 CPU: 1893.66, 0.00257231/step Wall: 1893.66, 0.00257231/step, 6.62441 hours remaining, 213.597656 MB of memory in use. ENERGY: 729000 575.2329 1822.1469 1742.0919 100.0150 -212440.3026 18279.0373 0.0000 0.0000 34815.2712 -155106.5073 301.9361 -189921.7786 -155006.3354 300.4802 83.0036 118.6754 560592.5492 4.0540 4.1027 PRESSURE: 730000 325.883 -123.888 -32.3699 -123.888 152.251 2.12043 -32.3701 2.1211 256.034 GPRESSURE: 730000 372.585 -91.0676 3.40098 -221.442 137.273 40.9371 -24.7697 46.8066 329.649 PRESSAVG: 730000 7.77701 -6.987 18.0692 -6.98699 2.70573 15.8205 18.0692 15.8205 -15.0048 GPRESSAVG: 730000 7.84981 -6.79214 18.2977 -7.0044 2.54653 15.395 17.9665 16.7768 -14.9529 TIMING: 730000 CPU: 1896.23, 0.00256973/step Wall: 1896.23, 0.00256973/step, 6.61706 hours remaining, 213.667969 MB of memory 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 577.1277 1780.3708 1735.8745 106.8831 -212425.9778 18567.4116 0.0000 0.0000 34583.3325 -155074.9777 299.9246 -189658.3102 -154989.7539 299.6149 244.7226 279.8357 559559.3780 -1.5073 -1.5188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 730000 WRITING COORDINATES TO DCD FILE MD.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 36.4356 8.29993 72.2852 8.30096 -185.147 -42.9918 72.2844 -42.9935 119.359 GPRESSURE: 731000 51.148 80.069 18.7693 -28.0458 -128.539 1.73672 104.214 -17.5029 139.394 PRESSAVG: 731000 42.0301 3.7963 -6.33211 3.79628 -53.7701 39.0299 -6.33212 39.03 18.6906 GPRESSAVG: 731000 41.9445 3.17793 -7.06005 4.16555 -53.4269 39.0744 -6.22716 38.5607 18.5672 TIMING: 731000 CPU: 1898.87, 0.00263684/step Wall: 1898.87, 0.00263684/step, 6.78913 hours remaining, 213.667969 MB of memory in use. ENERGY: 731000 574.1463 1732.4341 1724.3527 94.1555 -211944.1536 18204.2245 0.0000 0.0000 34401.0772 -155213.7632 298.3440 -189614.8404 -155120.1327 299.4252 -9.7843 20.6674 561591.0432 2.3169 2.3616 PRESSURE: 732000 -111.485 127.118 87.9808 127.119 -84.015 -48.4679 87.9811 -48.4682 -313.172 GPRESSURE: 732000 -72.642 111.142 78.0611 56.1574 -70.0723 -7.66363 116.889 -38.1353 -258.693 PRESSAVG: 732000 -6.38454 9.60796 0.709778 9.60795 10.8814 10.9626 0.709793 10.9626 -8.89041 GPRESSAVG: 732000 -6.48046 9.88725 1.28159 9.46612 10.4249 10.963 0.18628 10.7351 -8.60143 TIMING: 732000 CPU: 1901.44, 0.00257209/step Wall: 1901.44, 0.00257209/step, 6.62171 hours remaining, 213.667969 MB of memory in use. ENERGY: 732000 638.9532 1756.4652 1747.2924 98.1291 -211846.6532 17913.3658 0.0000 0.0000 34234.3675 -155458.0801 296.8982 -189692.4476 -155356.2282 299.0624 -169.5572 -133.8024 561134.9145 -1.4645 -1.5523 LDB: ============= START OF LOAD BALANCING ============== 1905.47 LDB: ============== END OF LOAD BALANCING =============== 1905.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1905.48 LDB: ============= START OF LOAD BALANCING ============== 1905.73 LDB: Largest compute 5841 load 0.018199 is 15.3% of average load 0.119017 LDB: Average compute 0.001338 is 1.1% of average load 0.119017 LDB: TIME 1905.74 LOAD: AVG 0.119017 MAX 0.167635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 1905.74 LOAD: AVG 0.119017 MAX 0.167635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: TIME 1905.74 LOAD: AVG 0.119017 MAX 0.167635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1905.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1905.74 PRESSURE: 733000 -144.622 -139.515 68.3466 -139.517 -21.0445 120.981 68.347 120.981 35.9355 GPRESSURE: 733000 -157.327 -143.045 40.7706 -91.0001 11.9324 121.777 138.488 112.725 129.265 PRESSAVG: 733000 12.3653 -13.9457 28.0877 -13.9457 -10.2974 -4.47599 28.0877 -4.47599 12.8422 GPRESSAVG: 733000 12.4684 -13.9914 28.5236 -14.1167 -10.3142 -4.45363 28.4795 -4.49807 12.8622 TIMING: 733000 CPU: 1904.02, 0.00258155/step Wall: 1904.02, 0.00258155/step, 6.64535 hours remaining, 211.085938 MB of memory in use. ENERGY: 733000 602.6513 1798.5138 1744.5690 112.0039 -212239.2977 18227.0584 0.0000 0.0000 34442.0581 -155312.4431 298.6994 -189754.5012 -155216.7787 299.4605 -43.2435 -5.3766 561466.0158 4.9700 5.0054 PRESSURE: 734000 236.624 56.1194 17.7325 56.1191 210.257 -46.289 17.7327 -46.2889 126.831 GPRESSURE: 734000 275.767 147.927 55.9671 63.6383 229.665 -2.55572 18.4454 18.8384 163.809 PRESSAVG: 734000 -15.0076 -25.3711 9.30728 -25.371 5.6056 19.507 9.30729 19.507 14.4539 GPRESSAVG: 734000 -15.0565 -25.5728 9.05105 -25.0094 5.40309 19.718 9.03579 19.5368 14.5502 TIMING: 734000 CPU: 1906.59, 0.00256973/step Wall: 1906.59, 0.00256973/step, 6.61419 hours remaining, 211.085938 MB of memory in use. ENERGY: 734000 586.1932 1779.7224 1747.6423 99.8108 -212282.6169 18457.1276 0.0000 0.0000 34472.1902 -155139.9305 298.9607 -189612.1207 -155052.4830 299.7021 191.2374 223.0803 563409.4032 1.6839 1.6322 PRESSURE: 735000 -219.434 45.9077 -143.757 45.9079 76 43.4052 -143.758 43.4056 -56.9851 GPRESSURE: 735000 -158.114 97.9966 -151.42 39.3224 104.839 -45.5084 -58.6339 129.98 -49.7836 PRESSAVG: 735000 -10.8261 7.38392 -12.1536 7.38395 5.13455 -2.93542 -12.1536 -2.93543 19.0758 GPRESSAVG: 735000 -10.7446 7.54522 -11.8002 6.99138 5.17436 -3.17699 -12.1358 -2.72171 18.6888 TIMING: 735000 CPU: 1909.16, 0.00257441/step Wall: 1909.16, 0.00257441/step, 6.62553 hours remaining, 211.085938 MB of memory in use. ENERGY: 735000 629.1318 1772.7311 1744.9540 101.3267 -211998.2275 17993.1709 0.0000 0.0000 34575.0673 -155181.8456 299.8529 -189756.9129 -155084.2777 300.2629 -66.8064 -34.3527 562056.1106 4.4614 4.3728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 735000 WRITING COORDINATES TO DCD FILE MD.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 -41.7916 55.668 -2.69827 55.6683 65.7882 27.9555 -2.6972 27.9539 193.383 GPRESSURE: 736000 15.4617 163.654 49.8712 59.1015 109.866 25.7052 -16.9872 2.37611 177.647 PRESSAVG: 736000 -48.0886 -12.4138 -10.7562 -12.4137 24.4983 -6.81726 -10.7562 -6.81727 28.2206 GPRESSAVG: 736000 -48.7 -12.265 -10.3856 -12.4116 24.6827 -6.579 -10.8754 -7.39766 28.073 TIMING: 736000 CPU: 1911.76, 0.00260003/step Wall: 1911.76, 0.00260003/step, 6.69073 hours remaining, 211.085938 MB of memory in use. ENERGY: 736000 574.1236 1834.5057 1730.8839 104.1015 -212088.7793 18285.1653 0.0000 0.0000 34478.5858 -155081.4136 299.0162 -189559.9994 -154990.3617 299.7337 72.4599 100.9916 562288.9651 1.5435 1.3519 LDB: ============= START OF LOAD BALANCING ============== 1915.8 LDB: ============== END OF LOAD BALANCING =============== 1915.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1915.8 LDB: ============= START OF LOAD BALANCING ============== 1916.06 LDB: Largest compute 5841 load 0.016936 is 14.2% of average load 0.119013 LDB: Average compute 0.001329 is 1.1% of average load 0.119013 LDB: TIME 1916.06 LOAD: AVG 0.119013 MAX 0.165676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.887 MB LDB: TIME 1916.06 LOAD: AVG 0.119013 MAX 0.165676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.957 MB LDB: TIME 1916.06 LOAD: AVG 0.119013 MAX 0.165676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1916.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1916.07 PRESSURE: 737000 -76.583 -65.1311 -34.9124 -65.1298 -17.7388 171.456 -34.9131 171.456 -190.464 GPRESSURE: 737000 -44.8083 -114.56 11.9155 -81.3232 21.8936 194.673 -46.4694 148.031 -159.608 PRESSAVG: 737000 12.264 -0.30469 18.7805 -0.304699 18.2453 0.752769 18.7804 0.752783 -17.6498 GPRESSAVG: 737000 12.5199 -0.343611 18.61 -0.208457 17.7992 1.28313 19.3339 0.94226 -17.596 TIMING: 737000 CPU: 1914.35, 0.00258414/step Wall: 1914.35, 0.00258414/step, 6.64913 hours remaining, 211.289062 MB of memory in use. ENERGY: 737000 591.3096 1783.7479 1770.3944 108.3784 -212047.1266 18259.3654 0.0000 0.0000 34428.5167 -155105.4142 298.5820 -189533.9309 -155013.9050 299.9395 -94.9287 -60.8408 563939.5733 4.2865 4.2411 PRESSURE: 738000 97.9656 5.32223 -206.751 5.32242 -95.6163 71.5873 -206.751 71.5876 76.8735 GPRESSURE: 738000 97.1374 -22.7842 -196.681 -42.7747 -34.3813 119.633 -96.7755 72.9404 128.04 PRESSAVG: 738000 20.6928 -2.5024 -17.3363 -2.50242 16.3398 34.471 -17.3363 34.4709 -53.5164 GPRESSAVG: 738000 20.6815 -2.54082 -17.4474 -2.96018 16.5263 34.0431 -17.7581 34.2629 -53.8622 TIMING: 738000 CPU: 1916.92, 0.00257188/step Wall: 1916.92, 0.00257188/step, 6.61687 hours remaining, 211.425781 MB of memory in use. ENERGY: 738000 611.4603 1729.2038 1752.4233 102.6349 -212461.5354 18344.9023 0.0000 0.0000 34751.7135 -155169.1972 301.3849 -189920.9107 -155075.4706 300.3005 26.4076 63.5988 561728.8964 -5.4946 -5.5515 PRESSURE: 739000 167.131 -151.604 -135.612 -151.605 172.209 46.8057 -135.611 46.8052 41.904 GPRESSURE: 739000 154.451 -98.1162 -135.116 -248.689 204.257 -7.55685 -135.246 43.6366 111.971 PRESSAVG: 739000 1.9786 -5.83008 -28.1786 -5.83007 -19.3709 -6.78211 -28.1786 -6.78212 23.9142 GPRESSAVG: 739000 1.93819 -5.69815 -28.0157 -5.93352 -19.417 -7.08254 -28.3675 -6.3526 24.0016 TIMING: 739000 CPU: 1919.49, 0.00256884/step Wall: 1919.49, 0.00256884/step, 6.60833 hours remaining, 211.425781 MB of memory in use. ENERGY: 739000 624.5459 1856.6279 1731.8511 114.5418 -212578.4040 18578.9232 0.0000 0.0000 34439.1265 -155232.7875 298.6740 -189671.9140 -155144.0429 299.4787 127.0814 156.8934 562265.8514 2.1740 2.1743 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 740000 205.123 3.89325 -129.488 3.89354 -82.4274 -111.963 -129.488 -111.963 -229.476 GPRESSURE: 740000 218.791 1.8069 -64.6799 -35.2306 -23.3355 -231.019 -161.147 -47.0136 -185.12 PRESSAVG: 740000 21.0111 -21.6725 18.3771 -21.6724 12.1159 20.1635 18.3771 20.1635 -17.7388 GPRESSAVG: 740000 20.6194 -21.9583 18.04 -21.5378 12.5328 19.9774 18.6231 19.9903 -17.893 TIMING: 740000 CPU: 1922.08, 0.00259669/step Wall: 1922.08, 0.00259669/step, 6.67926 hours remaining, 211.425781 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: 740000 589.6772 1828.3415 1758.0964 112.4902 -212654.3834 18369.2017 0.0000 0.0000 34593.0750 -155403.5014 300.0091 -189996.5764 -155308.3626 299.7578 -35.5935 3.4452 561124.1510 5.1294 5.0864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 740000 LDB: ============= START OF LOAD BALANCING ============== 1926.13 LDB: ============== END OF LOAD BALANCING =============== 1926.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1926.13 LDB: ============= START OF LOAD BALANCING ============== 1926.38 LDB: Largest compute 5797 load 0.017919 is 15.1% of average load 0.119028 LDB: Average compute 0.001334 is 1.1% of average load 0.119028 LDB: TIME 1926.39 LOAD: AVG 0.119028 MAX 0.165301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 1926.39 LOAD: AVG 0.119028 MAX 0.165301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 1926.39 LOAD: AVG 0.119028 MAX 0.165301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1926.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1926.39 PRESSURE: 741000 207.355 -115.202 -76.2077 -115.201 -222.574 -47.9238 -76.2081 -47.9237 -330.96 GPRESSURE: 741000 200.398 -128.592 7.26486 -134.827 -181.456 -22.8541 -128.99 -27.2061 -273.052 PRESSAVG: 741000 -15.8092 -5.35778 -13.5319 -5.35778 29.4195 7.19295 -13.5319 7.19293 -29.6628 GPRESSAVG: 741000 -15.7351 -5.20259 -13.516 -5.44448 29.2957 7.06618 -13.4385 7.40936 -29.6501 TIMING: 741000 CPU: 1924.67, 0.00258369/step Wall: 1924.67, 0.00258369/step, 6.64511 hours remaining, 211.484375 MB of memory in use. ENERGY: 741000 613.1862 1931.8664 1742.1997 94.8516 -212692.5319 18374.2311 0.0000 0.0000 34475.3392 -155460.8578 298.9880 -189936.1969 -155364.4887 298.8457 -115.3928 -84.7033 563725.4674 -5.3508 -5.3631 PRESSURE: 742000 -102.485 -34.8355 -6.60553 -34.8346 -317.159 227.784 -6.606 227.784 -121.467 GPRESSURE: 742000 -70.4142 -39.8521 48.7684 -56.8427 -246.239 100.77 -4.57433 293.671 -127.47 PRESSAVG: 742000 14.208 -34.6705 -7.54819 -34.6705 -62.0899 42.0384 -7.54823 42.0384 50.9455 GPRESSAVG: 742000 14.2605 -35.0311 -7.85156 -34.4505 -61.9778 42.3809 -7.28639 41.8822 50.8855 TIMING: 742000 CPU: 1927.24, 0.00256764/step Wall: 1927.24, 0.00256764/step, 6.6031 hours remaining, 211.484375 MB of memory in use. ENERGY: 742000 664.2498 1780.7068 1753.3238 106.9908 -212673.7032 18202.0002 0.0000 0.0000 34054.8126 -156111.6193 295.3410 -190166.4319 -156018.8409 297.2515 -180.3700 -148.0409 562308.0755 1.0212 1.0561 PRESSURE: 743000 162.616 82.2221 59.6981 82.223 151.678 -46.4417 59.6976 -46.4417 85.3665 GPRESSURE: 743000 149.643 74.7966 -74.0485 65.5055 142.978 64.3566 112.609 -39.9652 184.688 PRESSAVG: 743000 -12.1035 -19.0463 18.1401 -19.0463 12.5511 27.7037 18.1401 27.7037 9.98292 GPRESSAVG: 743000 -11.7943 -18.7785 18.4444 -19.3128 12.3884 27.8858 18.15 27.5677 9.85722 TIMING: 743000 CPU: 1929.8, 0.0025626/step Wall: 1929.8, 0.0025626/step, 6.58945 hours remaining, 211.484375 MB of memory in use. ENERGY: 743000 611.8773 1755.8017 1744.3273 115.5536 -213232.9186 18526.0602 0.0000 0.0000 34574.7227 -155904.5757 299.8499 -190479.2985 -155806.6657 297.7410 133.2200 159.1031 560344.4222 3.4769 3.4838 PRESSURE: 744000 -67.1397 92.7589 -39.4972 92.7591 -187.951 -101.821 -39.4968 -101.82 -159.696 GPRESSURE: 744000 -26.4677 35.5245 18.3206 114.236 -150.342 -121.854 -20.0579 -69.2747 -140.759 PRESSAVG: 744000 -10.7118 -3.65551 -2.44768 -3.65549 -16.2155 20.9433 -2.44765 20.9433 21.4865 GPRESSAVG: 744000 -10.8769 -3.42953 -2.41928 -3.53175 -16.0184 21.0494 -2.53168 20.9147 21.5215 TIMING: 744000 CPU: 1932.36, 0.00255769/step Wall: 1932.36, 0.00255769/step, 6.5761 hours remaining, 211.484375 MB of memory in use. ENERGY: 744000 626.2456 1754.7452 1736.6245 108.2537 -212408.7363 18085.0325 0.0000 0.0000 34175.6831 -155922.1518 296.3892 -190097.8349 -155830.9430 297.7961 -138.2621 -105.8563 561042.7420 -1.8136 -1.7912 LDB: ============= START OF LOAD BALANCING ============== 1936.39 LDB: ============== END OF LOAD BALANCING =============== 1936.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1936.39 LDB: ============= START OF LOAD BALANCING ============== 1936.65 LDB: Largest compute 5797 load 0.017433 is 14.6% of average load 0.119165 LDB: Average compute 0.001337 is 1.1% of average load 0.119165 LDB: TIME 1936.66 LOAD: AVG 0.119165 MAX 0.165238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.023 MB LDB: TIME 1936.66 LOAD: AVG 0.119165 MAX 0.165238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.094 MB LDB: TIME 1936.66 LOAD: AVG 0.119165 MAX 0.165238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1936.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1936.66 PRESSURE: 745000 111.284 134.339 -51.685 134.338 173.439 -31.7244 -51.6861 -31.7254 432.608 GPRESSURE: 745000 140.242 62.3343 -39.8814 231.669 218.976 -72.9341 -18.3542 7.99512 449.542 PRESSAVG: 745000 10.9889 -8.13973 15.7054 -8.13976 -42.1125 -0.313503 15.7054 -0.313514 41.3412 GPRESSAVG: 745000 11.1208 -7.98405 15.8767 -7.62548 -42.3801 -0.700577 15.531 -0.562977 41.2247 TIMING: 745000 CPU: 1934.94, 0.0025799/step Wall: 1934.94, 0.0025799/step, 6.63249 hours remaining, 210.203125 MB of memory in use. ENERGY: 745000 608.6796 1792.3389 1766.4041 106.2072 -212956.3995 18739.3538 0.0000 0.0000 34311.3680 -155632.0480 297.5660 -189943.4159 -155539.0987 297.9608 239.1104 269.5867 560106.2545 3.4058 3.3218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 745000 WRITING COORDINATES TO DCD FILE MD.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 -121.455 3.37628 113.573 3.37468 -9.47559 -76.5588 113.574 -76.5589 -50.1427 GPRESSURE: 746000 -83.9845 14.6004 144.26 -26.7743 4.97072 -37.7805 57.7619 -56.5648 4.52038 PRESSAVG: 746000 -0.973375 -29.1108 2.38248 -29.1108 -22.996 -5.68028 2.38247 -5.68029 -10.5168 GPRESSAVG: 746000 -0.973392 -29.2961 2.19885 -29.5281 -22.9659 -5.60654 2.58488 -5.9834 -10.535 TIMING: 746000 CPU: 1937.58, 0.00264257/step Wall: 1937.58, 0.00264257/step, 6.79288 hours remaining, 210.203125 MB of memory in use. ENERGY: 746000 601.2656 1803.7310 1734.8109 105.1564 -212133.4807 18207.5338 0.0000 0.0000 34378.8343 -155302.1486 298.1511 -189680.9830 -155208.3597 298.8439 -60.3578 -24.8311 561871.3944 -11.4954 -11.4914 PRESSURE: 747000 -130.442 6.123 -35.1958 6.12371 109.504 -95.3042 -35.1959 -95.3031 -198.892 GPRESSURE: 747000 -92.5816 75.3277 -22.4286 -64.5655 126.561 -108.99 -61.5392 -112.09 -166.197 PRESSAVG: 747000 -10.1216 14.545 50.1419 14.545 -24.6145 -0.801157 50.1419 -0.801134 25.0128 GPRESSAVG: 747000 -10.1463 14.5955 50.2725 14.2957 -24.2538 -0.977969 50.1203 -0.351669 24.872 TIMING: 747000 CPU: 1940.15, 0.00256994/step Wall: 1940.15, 0.00256994/step, 6.60545 hours remaining, 210.203125 MB of memory in use. ENERGY: 747000 545.8610 1766.7517 1758.7251 95.3009 -212151.1975 18123.7394 0.0000 0.0000 34197.8857 -155662.9338 296.5818 -189860.8194 -155570.3336 299.1071 -73.2766 -44.0726 563090.2201 -3.2411 -3.1760 PRESSURE: 748000 -37.1808 -67.0343 40.7447 -67.0334 -127.389 134.344 40.7451 134.344 -174.648 GPRESSURE: 748000 3.64039 -92.3495 -3.45397 -14.2292 -85.9065 157.566 11.0071 194.611 -167.966 PRESSAVG: 748000 -31.9654 -23.5703 13.1979 -23.5703 15.126 -7.32052 13.1979 -7.3205 18.51 GPRESSAVG: 748000 -32.0127 -23.8524 13.0514 -23.6353 15.0761 -7.09827 13.2583 -7.73723 18.8277 TIMING: 748000 CPU: 1942.71, 0.00256492/step Wall: 1942.71, 0.00256492/step, 6.59185 hours remaining, 210.203125 MB of memory in use. ENERGY: 748000 609.1261 1722.3688 1706.9013 97.4159 -212637.6727 18380.6090 0.0000 0.0000 34277.7023 -155843.5493 297.2740 -190121.2516 -155755.4985 297.7927 -113.0724 -83.4106 562675.8287 0.5568 0.6303 LDB: ============= START OF LOAD BALANCING ============== 1946.75 LDB: ============== END OF LOAD BALANCING =============== 1946.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1946.75 LDB: ============= START OF LOAD BALANCING ============== 1947.01 LDB: Largest compute 5841 load 0.017973 is 15.1% of average load 0.118973 LDB: Average compute 0.001339 is 1.1% of average load 0.118973 LDB: TIME 1947.01 LOAD: AVG 0.118973 MAX 0.167027 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 1947.01 LOAD: AVG 0.118973 MAX 0.167027 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 1947.01 LOAD: AVG 0.118973 MAX 0.167027 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1947.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1947.02 PRESSURE: 749000 -155.933 30.366 43.6312 30.3676 -351.121 -190.267 43.6326 -190.265 -82.1283 GPRESSURE: 749000 -80.7611 45.7479 73.7347 7.20732 -347.226 -97.5482 24.4455 -197.02 -56.0445 PRESSAVG: 749000 7.03757 -27.093 -0.636876 -27.093 2.22374 -9.17204 -0.636856 -9.17204 0.767113 GPRESSAVG: 749000 7.35402 -26.7791 -0.407562 -27.0649 2.15397 -9.27259 -0.94827 -8.62816 0.512529 TIMING: 749000 CPU: 1945.3, 0.00258656/step Wall: 1945.3, 0.00258656/step, 6.64673 hours remaining, 213.539062 MB of memory in use. ENERGY: 749000 582.5615 1839.5509 1709.6656 104.2354 -212046.6451 17823.7754 0.0000 0.0000 34312.9828 -155673.8735 297.5800 -189986.8563 -155574.6956 297.9336 -196.3941 -161.3437 560784.7934 3.3428 3.3402 WRITING VELOCITIES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 750000 WRITING COORDINATES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART COORDINATES PRESSURE: 750000 -150.555 -36.5936 1.36807 -36.5923 -121.387 254.094 1.36756 254.094 -114.485 GPRESSURE: 750000 -89.9694 -34.6916 -25.5624 -24.7451 -100.301 214.261 63.6928 236.375 -86.7267 PRESSAVG: 750000 -24.2391 17.6102 -18.5818 17.6102 16.9319 1.78272 -18.5818 1.78269 17.865 GPRESSAVG: 750000 -24.4631 17.3725 -18.6922 18.0301 17.0533 1.69098 -18.1358 1.82396 17.9489 TIMING: 750000 CPU: 1947.92, 0.00261998/step Wall: 1947.92, 0.00261998/step, 6.73189 hours remaining, 213.734375 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: 750000 592.0428 1843.2095 1753.6052 109.9199 -212394.3446 18164.6239 0.0000 0.0000 34458.4517 -155472.4916 298.8416 -189930.9433 -155373.5052 299.2393 -128.8087 -92.3323 560762.1011 3.5193 3.5130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750000 PRESSURE: 751000 -169.924 -73.4172 6.35638 -73.4164 -187.008 -5.52828 6.35599 -5.52814 115.518 GPRESSURE: 751000 -151.267 -94.4064 8.78057 -35.8984 -115.326 53.9352 59.1447 -62.8411 132.574 PRESSAVG: 751000 -0.0651444 2.44057 -34.6543 2.44055 -10.0091 -9.36281 -34.6543 -9.36283 13.0125 GPRESSAVG: 751000 0.0218766 2.51919 -34.5187 2.37504 -9.89262 -9.18608 -34.3833 -9.28116 13.1885 TIMING: 751000 CPU: 1950.49, 0.00256596/step Wall: 1950.49, 0.00256596/step, 6.59237 hours remaining, 213.734375 MB of memory in use. ENERGY: 751000 604.4616 1792.0953 1719.8195 106.9829 -212214.3768 18163.2574 0.0000 0.0000 34460.4726 -155367.2876 298.8591 -189827.7601 -155278.9041 298.6637 -80.4714 -44.6731 561115.2251 0.9794 1.1059 PRESSURE: 752000 -150.272 78.6588 237.791 78.6577 -304.413 -51.1714 237.792 -51.1722 -252.593 GPRESSURE: 752000 -115.692 46.386 143.176 135.566 -317.12 -142.922 222.872 41.9069 -165.627 PRESSAVG: 752000 -27.1795 -31.5287 13.3728 -31.5287 -12.1453 -6.59276 13.3728 -6.59277 33.5948 GPRESSAVG: 752000 -27.2923 -31.3855 13.9486 -31.9227 -12.1056 -7.08432 12.8066 -6.90701 33.6947 TIMING: 752000 CPU: 1953.05, 0.00256722/step Wall: 1953.05, 0.00256722/step, 6.59491 hours remaining, 213.734375 MB of memory in use. ENERGY: 752000 618.2802 1760.8109 1730.3249 101.1027 -211822.4764 17815.4922 0.0000 0.0000 34463.1436 -155333.3219 298.8823 -189796.4655 -155235.0409 299.8560 -235.7593 -199.4794 562998.6040 -1.9100 -1.9011 LDB: ============= START OF LOAD BALANCING ============== 1957.09 LDB: ============== END OF LOAD BALANCING =============== 1957.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1957.09 LDB: ============= START OF LOAD BALANCING ============== 1957.35 LDB: Largest compute 5787 load 0.017928 is 15.1% of average load 0.119041 LDB: Average compute 0.001338 is 1.1% of average load 0.119041 LDB: TIME 1957.35 LOAD: AVG 0.119041 MAX 0.168688 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 1957.35 LOAD: AVG 0.119041 MAX 0.168688 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 1957.36 LOAD: AVG 0.119041 MAX 0.168688 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: ============== END OF LOAD BALANCING =============== 1957.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1957.36 PRESSURE: 753000 -138.096 -29.8781 -36.2252 -29.8777 -57.6249 -33.9498 -36.225 -33.9508 -123.067 GPRESSURE: 753000 -117.683 75.4989 4.36894 -103.542 4.58994 -9.59697 -52.6582 -32.1649 -114.724 PRESSAVG: 753000 5.41431 -15.339 -18.0111 -15.339 14.3666 -43.0832 -18.0111 -43.0832 -28.4673 GPRESSAVG: 753000 5.67325 -15.4918 -18.5003 -15.4312 14.2841 -42.4155 -17.6509 -43.1943 -28.7235 TIMING: 753000 CPU: 1955.64, 0.00258682/step Wall: 1955.64, 0.00258682/step, 6.64452 hours remaining, 211.281250 MB of memory in use. ENERGY: 753000 604.9041 1782.7021 1738.1760 99.4633 -212007.0491 18047.6261 0.0000 0.0000 34196.3960 -155537.7815 296.5689 -189734.1774 -155445.5919 298.8519 -106.2624 -75.9390 562433.3633 -2.8954 -2.9221 PRESSURE: 754000 87.0216 -30.7599 -80.3734 -30.7598 -377.575 55.1987 -80.3737 55.1981 -164.231 GPRESSURE: 754000 88.7762 -61.4201 0.667459 48.8728 -332.825 29.2616 -131.31 65.8387 -114.56 PRESSAVG: 754000 1.84861 -8.57012 15.5827 -8.57012 -5.14036 -7.70093 15.5827 -7.70092 -5.1278 GPRESSAVG: 754000 1.76299 -8.34282 15.4697 -8.33782 -5.54874 -8.12622 15.3745 -7.30117 -4.8436 TIMING: 754000 CPU: 1958.21, 0.00257151/step Wall: 1958.21, 0.00257151/step, 6.60448 hours remaining, 211.484375 MB of memory in use. ENERGY: 754000 608.0950 1813.9679 1738.9526 105.4135 -212009.9402 17911.0103 0.0000 0.0000 34633.4981 -155199.0028 300.3597 -189832.5009 -155111.7264 299.6005 -151.5947 -119.5364 561010.3377 -2.8065 -2.8764 PRESSURE: 755000 53.4916 -70.281 23.2932 -70.2814 -197.102 116.285 23.294 116.284 1.70686 GPRESSURE: 755000 36.5798 -68.0826 19.7605 -41.3528 -134.412 108.437 69.0161 135.448 57.4739 PRESSAVG: 755000 33.9409 -18.0103 -4.76692 -18.0103 -28.4408 -26.1403 -4.76692 -26.1403 -7.67233 GPRESSAVG: 755000 33.9343 -18.2244 -4.92066 -18.0283 -28.2467 -26.5392 -4.39855 -26.2176 -7.85799 TIMING: 755000 CPU: 1960.78, 0.00256594/step Wall: 1960.78, 0.00256594/step, 6.58949 hours remaining, 211.484375 MB of memory in use. ENERGY: 755000 583.6175 1809.4880 1738.4433 101.1979 -211890.8915 17944.0244 0.0000 0.0000 34543.9757 -155170.1445 299.5833 -189714.1203 -155077.1257 299.5947 -47.3012 -13.4529 560381.3587 -0.7241 -0.7235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 755000 WRITING COORDINATES TO DCD FILE MD.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 -149.852 121.468 24.2053 121.469 60.1865 115.379 24.2057 115.379 -69.9465 GPRESSURE: 756000 -167.682 149.71 -27.8055 19.9277 129.462 116.02 23.0353 87.6077 -25.5329 PRESSAVG: 756000 -38.8889 12.2692 -7.59431 12.2691 18.4642 30.0238 -7.59434 30.0238 22.2573 GPRESSAVG: 756000 -39.0168 12.5654 -7.30504 12.3769 18.2458 30.1841 -7.74124 30.3538 22.3972 TIMING: 756000 CPU: 1963.35, 0.00257491/step Wall: 1963.35, 0.00257491/step, 6.61181 hours remaining, 211.609375 MB of memory in use. ENERGY: 756000 586.7298 1809.0880 1750.3390 101.9643 -212145.4164 18149.1963 0.0000 0.0000 34560.5543 -155187.5446 299.7270 -189748.0988 -155100.8350 299.8721 -53.2039 -21.2509 562261.1729 0.6109 0.5421 LDB: ============= START OF LOAD BALANCING ============== 1967.39 LDB: ============== END OF LOAD BALANCING =============== 1967.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1967.39 LDB: ============= START OF LOAD BALANCING ============== 1967.64 LDB: Largest compute 5797 load 0.018301 is 15.4% of average load 0.118972 LDB: Average compute 0.001339 is 1.1% of average load 0.118972 LDB: TIME 1967.65 LOAD: AVG 0.118972 MAX 0.166148 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.539 MB LDB: TIME 1967.65 LOAD: AVG 0.118972 MAX 0.166148 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: TIME 1967.65 LOAD: AVG 0.118972 MAX 0.166148 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: ============== END OF LOAD BALANCING =============== 1967.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1967.65 PRESSURE: 757000 10.1879 -40.7821 -5.75695 -40.7826 -161.361 33.0079 -5.75608 33.0085 5.04714 GPRESSURE: 757000 72.2001 -26.3084 41.8415 -81.1937 -166.494 32.3687 -34.3471 13.9022 46.6997 PRESSAVG: 757000 -22.5663 -12.7825 -3.94907 -12.7825 26.0781 33.5363 -3.94909 33.5362 -24.437 GPRESSAVG: 757000 -22.672 -12.7317 -4.03741 -12.9082 26.2118 33.438 -3.67691 33.2688 -24.6001 TIMING: 757000 CPU: 1965.93, 0.00257458/step Wall: 1965.93, 0.00257458/step, 6.61024 hours remaining, 211.925781 MB of memory in use. ENERGY: 757000 614.1119 1774.7834 1739.7172 104.0179 -212291.5197 18270.3468 0.0000 0.0000 34401.3993 -155387.1433 298.3468 -189788.5426 -155295.3435 299.5230 -48.7086 -15.8649 562342.9257 -6.9751 -7.0201 PRESSURE: 758000 35.7233 17.3507 -123.131 17.35 55.066 -64.4771 -123.13 -64.477 250.297 GPRESSURE: 758000 65.8581 -45.5052 -136.158 46.8019 138.289 -81.5328 -133.305 -67.7488 250.443 PRESSAVG: 758000 25.3195 0.0207065 0.807313 0.0207314 -1.67764 18.5008 0.807299 18.5009 -9.20179 GPRESSAVG: 758000 25.1306 0.0448997 0.867849 0.353338 -1.30375 18.3069 0.487724 18.3906 -9.19568 TIMING: 758000 CPU: 1968.49, 0.00256484/step Wall: 1968.49, 0.00256484/step, 6.58452 hours remaining, 212.125000 MB of memory in use. ENERGY: 758000 582.6338 1730.0074 1726.2828 105.1368 -212110.3031 18195.4283 0.0000 0.0000 34411.8612 -155358.9528 298.4375 -189770.8141 -155262.6510 299.3126 113.6955 151.5302 561734.5732 4.8134 4.8770 PRESSURE: 759000 -259.577 -66.7204 45.4681 -66.7205 -170.285 31.7589 45.4684 31.7581 -145.69 GPRESSURE: 759000 -206.593 -87.1825 41.0769 -110.555 -151.613 75.3962 -18.056 -18.2795 -120.326 PRESSAVG: 759000 5.90661 -13.4398 14.583 -13.4398 -10.6321 -0.34344 14.583 -0.343472 -1.48821 GPRESSAVG: 759000 5.89952 -13.6112 14.4268 -13.3376 -10.9968 -0.338503 14.6958 0.150669 -1.46911 TIMING: 759000 CPU: 1971.06, 0.00256402/step Wall: 1971.06, 0.00256402/step, 6.58171 hours remaining, 212.125000 MB of memory in use. ENERGY: 759000 617.6236 1780.4916 1743.7837 103.3853 -212051.9716 17932.0968 0.0000 0.0000 34399.7727 -155474.8179 298.3327 -189874.5906 -155374.6905 298.9877 -191.8506 -159.5107 563254.5841 -2.0712 -2.1888 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 760000 42.7872 99.6407 109.386 99.6411 -60.5959 -108.416 109.386 -108.417 270.498 GPRESSURE: 760000 116.331 80.1566 163.791 32.4166 -74.6662 -17.6066 26.6861 -146.214 304.617 PRESSAVG: 760000 -14.0167 28.9772 15.2521 28.9772 -10.5674 12.0499 15.2521 12.0499 28.1267 GPRESSAVG: 760000 -14.1461 29.5615 15.6495 28.6357 -10.5878 12.4561 15.3315 11.6639 28.159 TIMING: 760000 CPU: 1973.7, 0.00264565/step Wall: 1973.7, 0.00264565/step, 6.79049 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: 760000 579.3835 1802.1304 1738.7828 94.0940 -212840.5477 18513.9409 0.0000 0.0000 34777.9338 -155334.2823 301.6123 -190112.2161 -155243.6124 299.0009 84.2298 115.4274 562777.0813 1.1808 1.1417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 760000 LDB: ============= START OF LOAD BALANCING ============== 1977.74 LDB: ============== END OF LOAD BALANCING =============== 1977.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1977.74 LDB: ============= START OF LOAD BALANCING ============== 1978 LDB: Largest compute 5795 load 0.018720 is 15.7% of average load 0.118950 LDB: Average compute 0.001337 is 1.1% of average load 0.118950 LDB: TIME 1978 LOAD: AVG 0.11895 MAX 0.167236 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.699 MB LDB: TIME 1978 LOAD: AVG 0.11895 MAX 0.167236 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.898 MB LDB: TIME 1978 LOAD: AVG 0.11895 MAX 0.167236 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1978.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1978.01 PRESSURE: 761000 7.27137 149.712 -60.962 149.712 -172.787 132.407 -60.9609 132.406 -69.4715 GPRESSURE: 761000 54.0696 129.517 -201.699 102.051 -139.33 171.242 50.9674 92.9192 -40.0031 PRESSAVG: 761000 8.4347 -6.77311 12.3737 -6.77312 -2.57801 -9.7633 12.3737 -9.76328 -6.11337 GPRESSAVG: 761000 8.35933 -6.97401 11.7047 -6.50955 -2.65809 -10.2735 12.5032 -9.45645 -6.17516 TIMING: 761000 CPU: 1976.29, 0.00258463/step Wall: 1976.29, 0.00258463/step, 6.63316 hours remaining, 212.957031 MB of memory in use. ENERGY: 761000 628.6750 1699.7992 1747.9712 100.7761 -212116.0522 18052.7635 0.0000 0.0000 34744.6900 -155141.3772 301.3240 -189886.0672 -155044.8515 299.4471 -78.3290 -41.7547 564007.5108 -0.0856 -0.1580 PRESSURE: 762000 65.2929 122.136 108.608 122.137 -227.608 -78.8501 108.609 -78.8497 -71.5642 GPRESSURE: 762000 101.275 121.303 34.5624 35.1049 -232.489 -49.4202 132.393 -102.069 5.70536 PRESSAVG: 762000 -2.65361 -1.96367 9.67005 -1.96362 10.3518 -17.4299 9.67005 -17.43 11.4125 GPRESSAVG: 762000 -2.55965 -2.16991 9.95773 -2.07755 10.4426 -17.0972 9.44696 -17.4701 11.4387 TIMING: 762000 CPU: 1978.86, 0.00257115/step Wall: 1978.86, 0.00257115/step, 6.59786 hours remaining, 213.160156 MB of memory in use. ENERGY: 762000 607.7511 1776.7474 1703.0340 105.5851 -212399.3997 18282.6089 0.0000 0.0000 34496.4309 -155427.2423 299.1709 -189923.6732 -155329.8207 299.0264 -77.9599 -41.8362 562271.1350 6.3702 6.4405 PRESSURE: 763000 157.369 120.553 -111.198 120.552 -68.5771 -42.0536 -111.198 -42.0544 -139.651 GPRESSURE: 763000 145.573 167.635 -187.293 119.06 6.1806 40.8985 -51.4487 -87.4366 -82.3307 PRESSAVG: 763000 -34.1125 -20.0664 41.2551 -20.0664 -0.674192 -19.8892 41.2552 -19.8892 35.4676 GPRESSAVG: 763000 -33.9914 -20.2008 41.0568 -19.8955 -0.614618 -19.6968 41.2081 -20.0483 35.3789 TIMING: 763000 CPU: 1981.42, 0.0025671/step Wall: 1981.42, 0.0025671/step, 6.58675 hours remaining, 213.160156 MB of memory in use. ENERGY: 763000 591.1029 1796.1473 1750.1624 98.6696 -212260.5916 18192.0747 0.0000 0.0000 34838.1847 -154994.2500 302.1348 -189832.4348 -154891.7429 299.8902 -16.9529 23.1411 562434.3533 0.2270 0.2576 PRESSURE: 764000 -280.166 23.5061 48.9418 23.5063 -41.6036 85.6354 48.9415 85.6345 -313.809 GPRESSURE: 764000 -249.99 6.48204 102.89 69.5812 -20.6174 140.46 43.6983 21.2704 -278.966 PRESSAVG: 764000 -24.5031 -8.1485 -16.1023 -8.14849 1.02129 -5.88902 -16.1023 -5.88902 -8.97287 GPRESSAVG: 764000 -24.3621 -8.0008 -15.7816 -8.05596 0.848398 -5.97693 -16.267 -5.93693 -8.86565 TIMING: 764000 CPU: 1983.99, 0.00256472/step Wall: 1983.99, 0.00256472/step, 6.57993 hours remaining, 213.160156 MB of memory in use. ENERGY: 764000 614.8552 1791.3617 1751.3502 92.9482 -211639.5485 17775.2133 0.0000 0.0000 34696.0904 -154917.7294 300.9025 -189613.8198 -154822.9152 300.7132 -211.8595 -183.1913 561978.2732 -10.8182 -10.7931 LDB: ============= START OF LOAD BALANCING ============== 1988.03 LDB: ============== END OF LOAD BALANCING =============== 1988.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1988.03 LDB: ============= START OF LOAD BALANCING ============== 1988.29 LDB: Largest compute 5795 load 0.018619 is 15.7% of average load 0.118922 LDB: Average compute 0.001337 is 1.1% of average load 0.118922 LDB: TIME 1988.29 LOAD: AVG 0.118922 MAX 0.164794 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.832 MB LDB: TIME 1988.29 LOAD: AVG 0.118922 MAX 0.164794 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 1988.29 LOAD: AVG 0.118922 MAX 0.164794 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1988.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1988.3 PRESSURE: 765000 100.022 -148.047 -104.587 -148.048 -33.7984 170.25 -104.587 170.249 82.939 GPRESSURE: 765000 59.574 -99.894 -141.575 -171.59 65.0905 144.02 -88.7326 72.1542 129.373 PRESSAVG: 765000 -11.1376 17.0833 0.852467 17.0833 5.24454 -14.8101 0.852432 -14.8102 6.1638 GPRESSAVG: 765000 -10.9771 17.5958 0.690186 16.672 5.44714 -14.3719 1.06166 -14.9687 5.82779 TIMING: 765000 CPU: 1986.57, 0.00258427/step Wall: 1986.57, 0.00258427/step, 6.62938 hours remaining, 211.285156 MB of memory in use. ENERGY: 765000 611.2011 1787.1159 1743.8479 102.7701 -212073.8871 18022.5399 0.0000 0.0000 34732.6493 -155073.7630 301.2195 -189806.4123 -154976.2726 299.8680 49.7207 84.6793 558447.5376 0.0902 0.0993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 765000 WRITING COORDINATES TO DCD FILE MD.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: 766000 36.1227 117.95 -142.698 117.95 23.9811 -78.4575 -142.698 -78.4555 -147.561 GPRESSURE: 766000 89.2887 128.486 -107.922 109.45 47.0532 -9.69883 -90.3561 -61.7045 -123.496 PRESSAVG: 766000 23.8315 18.265 -2.22048 18.265 -22.419 -21.3822 -2.22051 -21.3822 -2.35987 GPRESSAVG: 766000 23.6129 18.1637 -1.98706 17.7963 -22.3472 -21.972 -2.28493 -21.3143 -1.94307 TIMING: 766000 CPU: 1989.17, 0.00260021/step Wall: 1989.17, 0.00260021/step, 6.66953 hours remaining, 211.285156 MB of memory in use. ENERGY: 766000 615.3210 1849.0155 1752.8916 107.9548 -211839.4384 18045.2049 0.0000 0.0000 34502.4759 -154966.5747 299.2234 -189469.0506 -154867.0029 300.4855 -29.1522 4.2819 560289.5034 -0.3158 -0.2258 PRESSURE: 767000 -10.9655 6.35018 -55.4598 6.35036 -404.237 0.25792 -55.4602 0.258661 -243.571 GPRESSURE: 767000 4.7138 26.5869 -84.7563 -12.8516 -333.816 3.4273 44.9669 -20.7673 -220.55 PRESSAVG: 767000 9.73277 20.9537 -27.2983 20.9537 -2.65868 -3.29617 -27.2983 -3.29616 -1.35288 GPRESSAVG: 767000 9.86318 20.8584 -27.2939 21.9393 -2.4646 -3.0064 -27.5872 -3.30011 -1.54697 TIMING: 767000 CPU: 1991.74, 0.00256937/step Wall: 1991.74, 0.00256937/step, 6.58971 hours remaining, 211.285156 MB of memory in use. ENERGY: 767000 643.8909 1838.2762 1734.3688 103.8696 -211995.8019 18018.8404 0.0000 0.0000 34424.0182 -155232.5379 298.5429 -189656.5561 -155136.1083 300.3564 -219.5913 -183.2174 561889.5273 1.9071 1.9505 PRESSURE: 768000 -97.8653 32.8448 40.6413 32.8444 -148.27 -84.7775 40.6417 -84.7754 -37.1684 GPRESSURE: 768000 -105.568 13.8771 32.0618 48.7811 -122.322 -50.7954 99.2194 -95.5035 34.5025 PRESSAVG: 768000 28.392 4.47666 2.40376 4.47664 -67.5759 7.35067 2.40377 7.35068 31.4972 GPRESSAVG: 768000 28.3319 4.26248 2.40526 4.3161 -67.6765 7.62194 2.58826 7.49724 31.7829 TIMING: 768000 CPU: 1994.31, 0.0025633/step Wall: 1994.31, 0.0025633/step, 6.57344 hours remaining, 211.285156 MB of memory in use. ENERGY: 768000 596.3607 1784.0418 1762.5059 99.6765 -212287.0158 18142.9690 0.0000 0.0000 34399.6742 -155501.7877 298.3318 -189901.4619 -155404.4090 299.4869 -94.4344 -64.4624 562144.2721 -2.5622 -2.5206 LDB: ============= START OF LOAD BALANCING ============== 1998.34 LDB: ============== END OF LOAD BALANCING =============== 1998.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1998.35 LDB: ============= START OF LOAD BALANCING ============== 1998.6 LDB: Largest compute 5795 load 0.018344 is 15.4% of average load 0.118914 LDB: Average compute 0.001342 is 1.1% of average load 0.118914 LDB: TIME 1998.61 LOAD: AVG 0.118914 MAX 0.163635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 1998.61 LOAD: AVG 0.118914 MAX 0.163635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 1998.61 LOAD: AVG 0.118914 MAX 0.163635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 1998.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1998.61 PRESSURE: 769000 197.615 -94.5018 -116.274 -94.5021 -34.4439 148.439 -116.274 148.437 240.187 GPRESSURE: 769000 247.632 -136.834 -141.519 -42.1813 19.6723 77.8992 -80.2879 196.015 248.008 PRESSAVG: 769000 -8.01687 6.57498 -3.74125 6.57494 -14.4984 15.9316 -3.74129 15.9315 20.2687 GPRESSAVG: 769000 -7.93019 6.50041 -3.67582 6.54001 -14.5431 15.6008 -4.08446 15.6611 20.1005 TIMING: 769000 CPU: 1996.88, 0.00257704/step Wall: 1996.88, 0.00257705/step, 6.60797 hours remaining, 211.285156 MB of memory in use. ENERGY: 769000 580.1468 1786.3836 1748.5988 101.4036 -212472.5102 18439.3320 0.0000 0.0000 34292.7071 -155523.9382 297.4041 -189816.6453 -155435.0095 298.2855 134.4527 171.7708 560805.5771 -0.7489 -0.7910 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 770000 WRITING COORDINATES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART COORDINATES PRESSURE: 770000 13.3432 186.21 -75.1244 186.21 180.095 197.185 -75.1241 197.185 238.679 GPRESSURE: 770000 39.7308 197.827 -101.054 174.947 270.27 207.114 -108.128 114.24 219.271 PRESSAVG: 770000 -36.3514 -17.4336 5.53883 -17.4335 15.6035 -16.9531 5.53885 -16.9531 5.9069 GPRESSAVG: 770000 -36.2942 -17.3004 5.15249 -17.4924 15.5953 -16.6641 5.51247 -16.7022 5.67904 TIMING: 770000 CPU: 1999.46, 0.00257386/step Wall: 1999.46, 0.00257386/step, 6.5991 hours remaining, 211.484375 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: 770000 609.9051 1710.4746 1773.0024 100.8879 -213020.0987 18720.6830 0.0000 0.0000 34456.4454 -155648.7003 298.8242 -190105.1457 -155548.2455 298.6692 144.0392 176.4237 562846.0739 -4.9470 -5.0066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 770000 WRITING VELOCITIES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 771000 232.101 -140.98 -56.3592 -140.979 -53.6272 -144.232 -56.3595 -144.232 253.239 GPRESSURE: 771000 277.252 -76.7308 -69.482 -171.83 0.266866 -165.699 -65.7156 -218.547 262.934 PRESSAVG: 771000 23.6836 20.6776 14.0245 20.6776 -5.43985 -31.1316 14.0244 -31.1316 5.76158 GPRESSAVG: 771000 23.6492 20.7508 14.6896 20.6538 -5.6772 -31.7797 14.0799 -30.9022 5.98225 TIMING: 771000 CPU: 2002.03, 0.00257076/step Wall: 2002.03, 0.00257076/step, 6.59042 hours remaining, 211.484375 MB of memory in use. ENERGY: 771000 599.5751 1809.4596 1750.5787 113.7885 -213224.1759 18761.9964 0.0000 0.0000 34329.2294 -155859.5482 297.7209 -190188.7776 -155771.3625 298.4787 143.9043 180.1507 560381.7732 8.0018 7.9848 PRESSURE: 772000 83.4798 88.2274 54.7717 88.2267 265.14 17.4429 54.772 17.4426 -54.625 GPRESSURE: 772000 57.4354 81.4391 99.0386 45.528 281.819 42.0165 42.3756 -13.6914 61.4114 PRESSAVG: 772000 14.0028 22.5965 29.3836 22.5966 5.26542 -3.66321 29.3836 -3.66317 -20.3762 GPRESSAVG: 772000 14.0721 22.6681 29.4361 22.5781 5.39211 -3.0707 29.4575 -3.59903 -20.4587 TIMING: 772000 CPU: 2004.6, 0.00256842/step Wall: 2004.6, 0.00256842/step, 6.5837 hours remaining, 211.484375 MB of memory in use. ENERGY: 772000 599.2269 1730.3498 1734.1532 92.6988 -212695.6282 18430.9499 0.0000 0.0000 34399.2564 -155708.9932 298.3282 -190108.2496 -155616.2822 298.0077 97.9983 133.5554 561190.3977 -0.3693 -0.3315 LDB: ============= START OF LOAD BALANCING ============== 2008.63 LDB: ============== END OF LOAD BALANCING =============== 2008.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2008.64 LDB: ============= START OF LOAD BALANCING ============== 2008.89 LDB: Largest compute 5795 load 0.018521 is 15.6% of average load 0.118925 LDB: Average compute 0.001343 is 1.1% of average load 0.118925 LDB: TIME 2008.9 LOAD: AVG 0.118925 MAX 0.165335 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.516 MB LDB: TIME 2008.9 LOAD: AVG 0.118925 MAX 0.165335 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: TIME 2008.9 LOAD: AVG 0.118925 MAX 0.165335 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: ============== END OF LOAD BALANCING =============== 2008.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2008.9 PRESSURE: 773000 268.872 -9.51211 -191.739 -9.51247 142.438 336.5 -191.739 336.498 -21.8 GPRESSURE: 773000 280.095 -15.9756 -292.681 -43.7308 183.103 344.944 -141.7 337.71 22.6604 PRESSAVG: 773000 20.5324 3.3968 -12.0877 3.39681 -11.7784 -19.9091 -12.0878 -19.9091 -4.33471 GPRESSAVG: 773000 20.2693 3.49576 -12.4867 3.17754 -11.6021 -20.1659 -12.0131 -19.6151 -4.4199 TIMING: 773000 CPU: 2007.18, 0.00258464/step Wall: 2007.18, 0.00258464/step, 6.62457 hours remaining, 211.089844 MB of memory in use. ENERGY: 773000 611.6977 1850.6562 1728.0681 97.3710 -213176.8434 18642.4836 0.0000 0.0000 34716.8950 -155529.6718 301.0829 -190246.5668 -155436.3381 298.6522 129.8366 161.9529 559329.2878 1.4731 1.4158 PRESSURE: 774000 32.7088 -146.168 89.6056 -146.168 -118.88 -45.9678 89.6055 -45.9684 -191.621 GPRESSURE: 774000 48.9773 -143.23 56.7459 -89.7865 -87.7681 35.4652 51.836 -48.1902 -152.479 PRESSAVG: 774000 14.3292 41.3804 -26.9725 41.3804 -3.92258 8.02733 -26.9724 8.02732 -24.0352 GPRESSAVG: 774000 14.3138 40.7906 -26.7174 41.6705 -4.07786 8.09303 -27.0217 7.98192 -23.8779 TIMING: 774000 CPU: 2009.75, 0.00256887/step Wall: 2009.75, 0.00256887/step, 6.58345 hours remaining, 211.289062 MB of memory in use. ENERGY: 774000 631.2134 1755.8079 1754.2281 91.2107 -212091.9538 18094.0282 0.0000 0.0000 34260.1839 -155505.2816 297.1221 -189765.4655 -155413.7930 299.0909 -92.5976 -63.7567 561578.9295 -4.5429 -4.5473 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 775000 WRITING COORDINATES TO RESTART FILE AT STEP 775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 775000 -100.191 15.4914 -132.443 15.4912 -283.146 109.373 -132.442 109.372 28.6406 GPRESSURE: 775000 -34.1529 -20.5921 -186.764 48.0797 -280.81 89.235 -174.851 83.6054 55.9718 PRESSAVG: 775000 -29.0814 6.81922 0.831981 6.8192 9.07925 4.6317 0.83201 4.63171 27.0409 GPRESSAVG: 775000 -28.7421 7.29764 0.738879 6.3907 9.05095 4.69739 0.881475 4.71115 26.8214 TIMING: 775000 CPU: 2012.42, 0.00267161/step Wall: 2012.42, 0.00267161/step, 6.84599 hours remaining, 211.289062 MB of memory in use. ENERGY: 775000 642.5609 1765.8198 1745.1808 104.7427 -212202.0757 18097.3297 0.0000 0.0000 34456.9513 -155389.4905 298.8286 -189846.4417 -155302.2311 298.1622 -118.2321 -86.3302 562055.7067 2.3462 2.3767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 775000 PRESSURE: 776000 -85.8582 -85.3589 -31.5707 -85.3583 -236.356 -12.8406 -31.5711 -12.8408 -24.8779 GPRESSURE: 776000 -88.9779 -44.4966 -73.7022 -20.5201 -159.947 -6.05939 23.3942 -30.2096 -2.46727 PRESSAVG: 776000 -14.1002 -14.7622 -3.00209 -14.7622 18.7618 9.352 -3.0021 9.352 -6.12559 GPRESSAVG: 776000 -14.4475 -15.0245 -2.84881 -14.9394 18.6748 9.24031 -3.49906 9.08275 -5.76727 TIMING: 776000 CPU: 2014.99, 0.00256699/step Wall: 2014.99, 0.00256699/step, 6.57719 hours remaining, 211.289062 MB of memory in use. ENERGY: 776000 616.2089 1800.1626 1732.0475 105.0269 -212247.1678 18105.7289 0.0000 0.0000 34714.2570 -155173.7360 301.0600 -189887.9930 -155085.2035 299.5618 -115.6972 -83.7973 562674.6525 -0.4880 -0.5133 LDB: ============= START OF LOAD BALANCING ============== 2019.02 LDB: ============== END OF LOAD BALANCING =============== 2019.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2019.02 LDB: ============= START OF LOAD BALANCING ============== 2019.28 LDB: Largest compute 5795 load 0.019914 is 16.7% of average load 0.118972 LDB: Average compute 0.001343 is 1.1% of average load 0.118972 LDB: TIME 2019.28 LOAD: AVG 0.118972 MAX 0.164351 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 2019.28 LOAD: AVG 0.118972 MAX 0.164351 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 2019.28 LOAD: AVG 0.118972 MAX 0.164351 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2019.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2019.29 PRESSURE: 777000 64.2477 -56.8081 46.4649 -56.8073 -108.95 44.3362 46.4662 44.3366 -104.772 GPRESSURE: 777000 76.0737 -29.5855 -4.26162 -25.1789 -77.8529 19.0367 -6.39262 70.4056 -45.4467 PRESSAVG: 777000 13.8948 7.90543 -17.82 7.90543 8.50832 10.3975 -17.82 10.3976 -12.0412 GPRESSAVG: 777000 14.1461 7.2928 -17.5062 8.31819 8.28343 10.9771 -17.7998 10.229 -11.9511 TIMING: 777000 CPU: 2017.57, 0.00257649/step Wall: 2017.57, 0.00257649/step, 6.60084 hours remaining, 210.714844 MB of memory in use. ENERGY: 777000 624.7601 1823.4577 1733.8319 95.2050 -212903.5394 18464.5204 0.0000 0.0000 34446.1589 -155715.6055 298.7350 -190161.7643 -155623.4075 299.1336 -49.8248 -15.7419 562269.7540 3.4540 3.4928 PRESSURE: 778000 -152.287 158.322 96.8238 158.321 -359.102 -91.3931 96.8223 -91.3931 -15.8747 GPRESSURE: 778000 -134.102 159.594 80.8817 205.837 -322.511 -140.089 101.92 -121.524 28.2724 PRESSAVG: 778000 -2.27285 3.23621 14.8534 3.23619 26.0979 8.81327 14.8534 8.81324 -14.9975 GPRESSAVG: 778000 -2.44234 3.63025 15.2917 3.3602 26.5461 8.60047 14.9509 8.90071 -15.0779 TIMING: 778000 CPU: 2020.13, 0.00256087/step Wall: 2020.13, 0.00256087/step, 6.56009 hours remaining, 210.714844 MB of memory in use. ENERGY: 778000 583.6812 1811.9457 1732.4506 102.3143 -212071.7518 17854.5001 0.0000 0.0000 34437.8717 -155548.9883 298.6631 -189986.8600 -155454.9271 298.3851 -175.7543 -142.7804 559871.5707 2.9425 3.0086 PRESSURE: 779000 170.125 -128.597 10.7791 -128.597 1.86423 92.7408 10.779 92.7427 123.152 GPRESSURE: 779000 259.239 -104.633 36.2272 -132.814 23.337 75.1235 -41.1245 94.1666 111.635 PRESSAVG: 779000 12.8962 23.1021 -11.1956 23.102 -22.8341 6.55404 -11.1956 6.55407 7.87858 GPRESSAVG: 779000 13.3374 22.9608 -11.4144 22.895 -23.082 6.51491 -11.4161 6.85339 7.67723 TIMING: 779000 CPU: 2022.69, 0.00256428/step Wall: 2022.69, 0.00256428/step, 6.56813 hours remaining, 210.714844 MB of memory in use. ENERGY: 779000 627.2614 1829.0642 1708.3021 105.8618 -212653.9240 18479.1689 0.0000 0.0000 34628.3158 -155275.9497 300.3147 -189904.2655 -155178.4579 298.5420 98.3805 131.4036 560207.9664 -0.6864 -0.6891 PRESSURE: 780000 31.997 104.324 -146.779 104.325 221.567 -53.8032 -146.779 -53.8043 -19.1383 GPRESSURE: 780000 48.6275 74.3233 -215.019 139.261 297.414 -11.4586 -153.522 -108.132 -1.27027 PRESSAVG: 780000 22.4154 -15.4777 4.53178 -15.4778 -17.9886 -3.05005 4.53176 -3.05008 -6.41892 GPRESSAVG: 780000 22.2154 -15.3546 4.8082 -14.9675 -17.862 -3.74159 4.39369 -2.692 -6.23321 TIMING: 780000 CPU: 2025.25, 0.00256313/step Wall: 2025.25, 0.00256313/step, 6.56445 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: 780000 596.2141 1815.1954 1762.5227 103.5617 -212422.4739 18292.9315 0.0000 0.0000 34425.0663 -155426.9820 298.5520 -189852.0484 -155333.8267 299.0772 78.1418 114.9237 561541.7380 -0.6640 -0.6266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 780000 WRITING COORDINATES TO DCD FILE MD.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 ============== 2029.32 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2029.32 LDB: =============== DONE WITH MIGRATION ================ 2029.32 LDB: ============= START OF LOAD BALANCING ============== 2029.58 LDB: Largest compute 5797 load 0.018754 is 15.8% of average load 0.118926 LDB: Average compute 0.001342 is 1.1% of average load 0.118926 LDB: TIME 2029.58 LOAD: AVG 0.118926 MAX 0.165515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.254 MB LDB: TIME 2029.58 LOAD: AVG 0.118926 MAX 0.165515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.254 MB LDB: TIME 2029.58 LOAD: AVG 0.118926 MAX 0.165515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.254 MB LDB: ============== END OF LOAD BALANCING =============== 2029.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2029.59 PRESSURE: 781000 -203.751 99.8151 185.155 99.8154 -22.03 -24.5806 185.155 -24.5791 -168.978 GPRESSURE: 781000 -228.784 56.0469 210.43 45.7522 31.428 -62.1164 101.054 34.0259 -106 PRESSAVG: 781000 10.4005 -16.4032 -15.5441 -16.4032 -13.7749 -8.22193 -15.5441 -8.2219 14.3273 GPRESSAVG: 781000 10.5218 -16.4224 -15.9749 -16.846 -14.1107 -7.92643 -15.1091 -8.6104 14.4433 TIMING: 781000 CPU: 2027.86, 0.00260909/step Wall: 2027.86, 0.00260909/step, 6.68144 hours remaining, 211.847656 MB of memory in use. ENERGY: 781000 592.3958 1730.1986 1728.7546 108.6737 -212125.3578 18039.5420 0.0000 0.0000 34488.3980 -155437.3951 299.1013 -189925.7931 -155339.4075 298.6118 -131.5860 -101.1186 562242.4252 3.6510 3.6182 PRESSURE: 782000 -71.6173 102.889 -112.415 102.89 69.3946 -159.402 -112.415 -159.403 29.6544 GPRESSURE: 782000 -51.0999 71.5271 -77.0581 105.593 98.8627 -163.297 -221.288 -109.348 88.2023 PRESSAVG: 782000 -6.51506 11.1036 42.6974 11.1036 -17.6557 -4.89288 42.6974 -4.89293 23.9846 GPRESSAVG: 782000 -6.57883 11.0034 42.6554 11.0568 -17.8528 -4.55204 42.8182 -4.93945 23.9512 TIMING: 782000 CPU: 2030.43, 0.00257038/step Wall: 2030.43, 0.00257038/step, 6.58159 hours remaining, 211.988281 MB of memory in use. ENERGY: 782000 599.8585 1790.6265 1709.3278 93.7201 -212769.4357 18305.4675 0.0000 0.0000 34596.7120 -155673.7233 300.0406 -190270.4353 -155578.5516 298.4927 9.1439 45.3217 561921.2363 -0.0620 -0.1601 PRESSURE: 783000 13.3405 -78.9764 -47.9483 -78.9755 171.66 47.3061 -47.948 47.3057 -66.2454 GPRESSURE: 783000 3.26584 -98.521 -87.248 -103.314 179.816 84.3406 -13.6289 44.5167 41.2631 PRESSAVG: 783000 -15.5113 3.82696 -46.9392 3.82695 -14.0407 -13.5687 -46.9392 -13.5687 38.9928 GPRESSAVG: 783000 -15.3781 3.66187 -46.9296 4.14642 -14.2331 -13.5396 -46.8425 -13.2246 38.7613 TIMING: 783000 CPU: 2033, 0.00256257/step Wall: 2033, 0.00256257/step, 6.56089 hours remaining, 211.988281 MB of memory in use. ENERGY: 783000 607.2159 1810.0444 1749.3027 99.9505 -212876.7543 18472.9599 0.0000 0.0000 34399.0417 -155738.2393 298.3263 -190137.2809 -155645.6518 298.6490 39.5852 74.7818 562691.2572 3.1469 3.0500 PRESSURE: 784000 -105.865 99.9334 -203.497 99.9336 -41.1485 175.643 -203.497 175.645 -11.9187 GPRESSURE: 784000 -63.6107 97.7947 -188.616 100.444 -19.6232 170.268 -80.469 158.358 23.6846 PRESSAVG: 784000 -1.37838 -11.4936 -33.2145 -11.4936 -5.69456 4.28823 -33.2145 4.28822 16.0417 GPRESSAVG: 784000 -1.66398 -11.5065 -32.6645 -11.5596 -5.69614 4.22749 -33.6391 4.28552 15.9174 TIMING: 784000 CPU: 2035.55, 0.00255922/step Wall: 2035.55, 0.00255922/step, 6.55162 hours remaining, 211.988281 MB of memory in use. ENERGY: 784000 597.7765 1795.0620 1728.6698 108.1755 -212566.7990 18069.2777 0.0000 0.0000 34393.5376 -155874.2999 298.2786 -190267.8375 -155781.5726 298.4079 -52.9773 -19.8498 560355.2446 2.9896 2.8524 LDB: ============= START OF LOAD BALANCING ============== 2039.59 LDB: ============== END OF LOAD BALANCING =============== 2039.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2039.59 LDB: ============= START OF LOAD BALANCING ============== 2039.85 LDB: Largest compute 5795 load 0.019969 is 16.8% of average load 0.118927 LDB: Average compute 0.001349 is 1.1% of average load 0.118927 LDB: TIME 2039.85 LOAD: AVG 0.118927 MAX 0.164974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.531 MB LDB: TIME 2039.85 LOAD: AVG 0.118927 MAX 0.164974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: TIME 2039.85 LOAD: AVG 0.118927 MAX 0.164974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2039.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2039.86 PRESSURE: 785000 116.272 27.6002 108.74 27.5996 70.6643 -29.3559 108.739 -29.3553 215.075 GPRESSURE: 785000 111.142 52.4713 97.9774 -44.5375 132.918 -23.7204 137.251 35.7225 263.412 PRESSAVG: 785000 -22.0711 -18.4804 -20.5718 -18.4804 13.2455 2.9297 -20.5718 2.92971 6.38982 GPRESSAVG: 785000 -21.9733 -18.3681 -20.8644 -18.6863 13.4099 3.13432 -20.0245 2.56048 6.03303 TIMING: 785000 CPU: 2038.13, 0.00257464/step Wall: 2038.13, 0.00257464/step, 6.59036 hours remaining, 212.187500 MB of memory in use. ENERGY: 785000 619.2014 1791.0035 1740.3479 102.4318 -213028.1711 18507.2374 0.0000 0.0000 34517.7066 -155750.2427 299.3555 -190267.9493 -155651.8943 298.2198 134.0038 169.1574 559956.2946 -0.8119 -0.8434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 785000 WRITING COORDINATES TO DCD FILE MD.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 -22.8698 -141.954 56.0826 -141.953 -75.6215 22.8705 56.0828 22.8701 52.0001 GPRESSURE: 786000 27.4883 -153.846 57.6018 -166.626 -74.4857 125.425 -21.6435 35.1805 87.0539 PRESSAVG: 786000 -2.80074 -28.8743 1.94789 -28.8743 -1.72909 15.7212 1.94794 15.7212 -0.600752 GPRESSAVG: 786000 -2.92504 -28.6833 2.11136 -29.3481 -1.87249 15.5713 1.72105 15.7719 -0.359 TIMING: 786000 CPU: 2041.68, 0.00355037/step Wall: 2041.68, 0.00355037/step, 9.08698 hours remaining, 212.187500 MB of memory in use. ENERGY: 786000 581.7536 1781.4261 1734.2924 92.7945 -212467.8411 18288.2429 0.0000 0.0000 34528.9112 -155460.4203 299.4526 -189989.3315 -155360.8741 299.0052 -15.4970 13.3522 561216.6520 -1.7102 -1.7188 PRESSURE: 787000 -149.301 -86.4814 76.3088 -86.482 -318.954 -98.9151 76.31 -98.9162 -62.0615 GPRESSURE: 787000 -53.4775 -45.4469 49.9128 -52.7609 -293.266 -56.7143 83.2738 -61.0415 -79.8186 PRESSAVG: 787000 -36.4304 -11.9705 13.8194 -11.9706 0.260435 -16.2965 13.8195 -16.2965 35.5735 GPRESSAVG: 787000 -36.3591 -12.0172 13.6118 -11.7378 0.384542 -16.2776 13.8692 -16.2454 35.3675 TIMING: 787000 CPU: 2044.24, 0.00256229/step Wall: 2044.24, 0.00256229/step, 6.55733 hours remaining, 212.187500 MB of memory in use. ENERGY: 787000 594.5781 1821.3874 1762.5771 115.1318 -212123.8546 18032.0968 0.0000 0.0000 34417.2037 -155380.8796 298.4838 -189798.0834 -155289.8232 299.2514 -176.7723 -142.1875 561771.4764 -0.1988 -0.2024 PRESSURE: 788000 79.4936 83.1533 -92.5027 83.1515 -68.7064 136.386 -92.5033 136.384 -7.32712 GPRESSURE: 788000 137.694 150.714 -85.4406 62.0222 -52.2567 126.766 -41.932 176.549 6.70688 PRESSAVG: 788000 0.0275611 1.12405 -25.736 1.12405 0.928454 -20.4571 -25.736 -20.4571 2.06223 GPRESSAVG: 788000 -0.0879003 0.965384 -25.3892 1.0641 1.00461 -20.4353 -25.7753 -20.0327 2.20624 TIMING: 788000 CPU: 2046.8, 0.00256192/step Wall: 2046.8, 0.00256192/step, 6.55568 hours remaining, 212.187500 MB of memory in use. ENERGY: 788000 623.2351 1755.5916 1747.9590 93.9751 -212510.2626 18279.8859 0.0000 0.0000 34648.3530 -155361.2630 300.4885 -190009.6160 -155267.7874 299.0608 1.1534 30.7146 560832.1244 1.0061 1.0410 LDB: ============= START OF LOAD BALANCING ============== 2050.84 LDB: ============== END OF LOAD BALANCING =============== 2050.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2050.84 LDB: ============= START OF LOAD BALANCING ============== 2051.09 LDB: Largest compute 5795 load 0.020081 is 16.9% of average load 0.118966 LDB: Average compute 0.001349 is 1.1% of average load 0.118966 LDB: TIME 2051.1 LOAD: AVG 0.118966 MAX 0.162626 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 2051.1 LOAD: AVG 0.118966 MAX 0.162626 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 2051.1 LOAD: AVG 0.118966 MAX 0.162626 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2051.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2051.11 PRESSURE: 789000 188.731 -46.8897 -34.6937 -46.8895 -43.7328 -218.922 -34.6945 -218.922 15.49 GPRESSURE: 789000 221.51 -75.7004 -141.644 -24.0268 -33.9553 -226.353 -2.24407 -212.514 67.1903 PRESSAVG: 789000 41.7321 7.7745 -13.3134 7.77449 -1.99629 12.4084 -13.3134 12.4084 -15.6885 GPRESSAVG: 789000 41.7727 7.93928 -13.7213 8.03519 -2.22515 12.2323 -13.1352 12.3853 -15.5967 TIMING: 789000 CPU: 2049.38, 0.00257444/step Wall: 2049.38, 0.00257444/step, 6.58698 hours remaining, 211.988281 MB of memory in use. ENERGY: 789000 619.2635 1774.7325 1743.7816 101.5597 -212911.7224 18567.9880 0.0000 0.0000 34468.0846 -155636.3126 298.9251 -190104.3971 -155550.4468 299.1391 53.4961 84.9151 560296.5238 8.0158 7.9836 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 790000 WRITING COORDINATES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 790000 -78.4423 3.30036 34.8212 3.29857 -9.83718 40.3655 34.8212 40.3649 37.2413 GPRESSURE: 790000 -42.9809 80.8117 114.049 -80.4877 3.26841 39.3817 -7.86228 59.4231 80.7362 PRESSAVG: 790000 33.9772 13.599 -17.4285 13.5989 9.22528 23.2077 -17.4285 23.2078 -33.889 GPRESSAVG: 790000 33.971 13.6376 -17.2881 13.3869 9.13268 23.4252 -17.3588 23.3233 -33.6136 TIMING: 790000 CPU: 2052.01, 0.00263038/step Wall: 2052.01, 0.00263038/step, 6.7294 hours remaining, 212.058594 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: 790000 588.1708 1707.8362 1742.0927 100.5022 -212235.4274 18210.2603 0.0000 0.0000 34626.9241 -155259.6410 300.3026 -189886.5651 -155166.6850 298.9332 -17.0127 13.6746 562062.2594 3.1045 3.1634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 790000 PRESSURE: 791000 -168.617 20.2642 62.1545 20.2628 49.4729 3.68136 62.154 3.68143 -21.3219 GPRESSURE: 791000 -85.7098 61.6638 69.9401 7.08928 27.2121 -45.6977 95.6668 -28.2675 21.159 PRESSAVG: 791000 17.0327 10.7388 -14.2385 10.7388 13.1654 -29.4861 -14.2385 -29.4861 -32.0283 GPRESSAVG: 791000 16.978 10.9114 -14.2317 11.0238 13.3891 -29.2123 -13.98 -29.7557 -32.2524 TIMING: 791000 CPU: 2054.57, 0.00256355/step Wall: 2054.57, 0.00256355/step, 6.55771 hours remaining, 212.058594 MB of memory in use. ENERGY: 791000 604.2739 1743.0809 1724.3501 86.7593 -212397.6818 18375.0123 0.0000 0.0000 34564.8649 -155299.3404 299.7644 -189864.2053 -155206.3271 298.9272 -46.8218 -12.4462 562982.7343 -0.6101 -0.6284 PRESSURE: 792000 -492.465 -185.899 -254.414 -185.9 -289.357 24.1749 -254.414 24.1754 -114.299 GPRESSURE: 792000 -448.4 -104.552 -273.291 -254.807 -265.856 80.461 -210.848 9.44241 -85.7482 PRESSAVG: 792000 -19.6772 -33.6906 3.63042 -33.6906 0.157439 17.9819 3.63038 17.9819 -6.85734 GPRESSAVG: 792000 -19.8307 -33.3253 3.54433 -34.0713 0.00083751 17.9516 3.58517 18.2101 -6.61341 TIMING: 792000 CPU: 2057.14, 0.00256676/step Wall: 2057.14, 0.00256676/step, 6.56521 hours remaining, 212.058594 MB of memory in use. ENERGY: 792000 574.8991 1815.6743 1738.1160 105.3172 -211775.1583 17767.5264 0.0000 0.0000 34479.1055 -155294.5198 299.0207 -189773.6253 -155197.3675 299.2294 -298.7067 -266.6681 562908.4442 -8.7924 -8.8144 LDB: ============= START OF LOAD BALANCING ============== 2061.18 LDB: ============== END OF LOAD BALANCING =============== 2061.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2061.18 LDB: ============= START OF LOAD BALANCING ============== 2061.44 LDB: Largest compute 5797 load 0.018762 is 15.8% of average load 0.118889 LDB: Average compute 0.001350 is 1.1% of average load 0.118889 LDB: TIME 2061.44 LOAD: AVG 0.118889 MAX 0.164459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.219 MB LDB: TIME 2061.44 LOAD: AVG 0.118889 MAX 0.164459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: TIME 2061.44 LOAD: AVG 0.118889 MAX 0.164459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: ============== END OF LOAD BALANCING =============== 2061.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2061.45 PRESSURE: 793000 35.6855 136.718 -140.317 136.718 -61.0614 11.8984 -140.317 11.8987 -32.1167 GPRESSURE: 793000 55.5739 158.909 -87.1733 108.647 16.1073 -104.898 -221.293 52.8377 -18.6741 PRESSAVG: 793000 -3.88988 -30.4528 -11.368 -30.4528 -19.4512 44.6725 -11.368 44.6725 8.48606 GPRESSAVG: 793000 -3.84873 -30.5454 -11.2607 -30.7517 -19.158 44.5665 -11.2999 44.5954 8.34549 TIMING: 793000 CPU: 2059.72, 0.00258465/step Wall: 2059.72, 0.00258465/step, 6.61024 hours remaining, 211.289062 MB of memory in use. ENERGY: 793000 635.8311 1803.7461 1755.3367 105.8106 -212085.0950 18236.8891 0.0000 0.0000 34331.1856 -155216.2959 297.7378 -189547.4815 -155126.0014 299.2967 -19.1642 17.6691 562582.2422 -4.9517 -4.8871 PRESSURE: 794000 318.983 -101.535 -249.778 -101.534 203.298 -92.5077 -249.776 -92.5088 18.1812 GPRESSURE: 794000 275.752 2.13541 -284.219 -77.3036 305.777 -182.871 -212.791 -18.753 53.8546 PRESSAVG: 794000 30.4868 15.6375 19.2813 15.6375 -26.5018 4.66423 19.2812 4.66422 -3.20957 GPRESSAVG: 794000 30.3502 15.3178 19.3188 16.1103 -26.2711 4.40622 19.2759 4.82384 -3.3338 TIMING: 794000 CPU: 2062.28, 0.00256025/step Wall: 2062.28, 0.00256025/step, 6.54713 hours remaining, 211.289062 MB of memory in use. ENERGY: 794000 607.0970 1778.5868 1753.6993 89.4907 -212499.6546 18424.1472 0.0000 0.0000 34777.7592 -155068.8744 301.6108 -189846.6336 -154972.3716 299.7232 180.1543 211.7944 561211.3927 0.2585 0.2484 PRESSURE: 795000 70.7222 49.2156 -121.508 49.2147 13.718 -32.8896 -121.508 -32.8884 162.098 GPRESSURE: 795000 41.3131 34.7688 -168.088 69.783 83.5845 11.9293 -130.258 68.4463 224.703 PRESSAVG: 795000 -17.5553 1.89502 -0.116279 1.89504 16.3764 -11.4707 -0.116262 -11.4707 7.59147 GPRESSAVG: 795000 -17.7165 2.19773 -0.192496 1.67947 16.3318 -11.4393 0.0470662 -11.364 7.59174 TIMING: 795000 CPU: 2064.85, 0.00256162/step Wall: 2064.85, 0.00256162/step, 6.54992 hours remaining, 211.289062 MB of memory in use. ENERGY: 795000 608.8466 1733.3800 1739.7521 110.6521 -212325.7088 18422.0864 0.0000 0.0000 34674.0472 -155036.9444 300.7113 -189710.9916 -154945.6062 300.0536 82.1794 116.5333 562562.4211 2.1375 2.0690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 795000 WRITING COORDINATES TO DCD FILE MD.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: 796000 53.2154 -76.9971 63.4634 -76.9968 71.5842 128.608 63.4646 128.606 24.5144 GPRESSURE: 796000 6.15785 -28.741 51.7873 -47.1667 197.272 118.848 41.8576 99.6064 38.2165 PRESSAVG: 796000 23.3636 4.54106 11.2937 4.54107 -18.8786 13.7181 11.2937 13.7181 2.56157 GPRESSAVG: 796000 23.7682 4.39834 11.098 4.78421 -19.0971 14.0322 10.9618 13.0068 2.59895 TIMING: 796000 CPU: 2067.53, 0.00268462/step Wall: 2067.53, 0.00268462/step, 6.86368 hours remaining, 211.289062 MB of memory in use. ENERGY: 796000 611.0670 1851.4666 1774.0804 93.9546 -212433.0465 18365.3883 0.0000 0.0000 34682.7780 -155054.3118 300.7870 -189737.0897 -154960.6284 299.6805 49.7713 80.5486 562644.6219 2.3489 2.4234 LDB: ============= START OF LOAD BALANCING ============== 2071.57 LDB: ============== END OF LOAD BALANCING =============== 2071.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2071.57 LDB: ============= START OF LOAD BALANCING ============== 2071.83 LDB: Largest compute 5795 load 0.019201 is 16.1% of average load 0.118952 LDB: Average compute 0.001350 is 1.1% of average load 0.118952 LDB: TIME 2071.83 LOAD: AVG 0.118952 MAX 0.163762 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 2071.83 LOAD: AVG 0.118952 MAX 0.163762 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 2071.83 LOAD: AVG 0.118952 MAX 0.163762 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 2071.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2071.84 PRESSURE: 797000 -45.3045 14.8792 -83.419 14.8791 -143.883 64.862 -83.419 64.8626 63.2334 GPRESSURE: 797000 -15.9667 -20.7017 -82.1043 -6.86369 -98.5595 163.302 -107.471 -22.6514 65.748 PRESSAVG: 797000 -35.835 10.9662 19.7383 10.9662 45.8481 5.59785 19.7383 5.59781 -19.945 GPRESSAVG: 797000 -36.0752 10.9171 19.5547 10.8265 45.7923 5.52881 19.9245 6.49341 -19.9559 TIMING: 797000 CPU: 2070.11, 0.00258348/step Wall: 2070.11, 0.00258348/step, 6.60437 hours remaining, 210.515625 MB of memory in use. ENERGY: 797000 599.2027 1762.3346 1733.1158 85.8587 -211844.0335 17876.3641 0.0000 0.0000 34617.7876 -155169.3701 300.2234 -189787.1577 -155061.0971 299.9451 -41.9845 -16.2594 560715.5207 -3.3106 -3.4129 PRESSURE: 798000 159.026 -63.1928 -144.951 -63.1911 -14.575 -114.065 -144.95 -114.064 -95.8585 GPRESSURE: 798000 195.867 -90.6322 -196.785 3.55732 -2.9092 -71.0457 11.0557 -149.261 -48.4608 PRESSAVG: 798000 -25.6182 -3.06262 -6.12973 -3.06264 11.7832 19.4689 -6.12975 19.4689 10.9942 GPRESSAVG: 798000 -25.2215 -3.25161 -5.99843 -3.1303 11.6569 19.7659 -6.21402 19.1052 10.9496 TIMING: 798000 CPU: 2072.69, 0.00257234/step Wall: 2072.69, 0.00257234/step, 6.57518 hours remaining, 210.718750 MB of memory in use. ENERGY: 798000 629.5307 1808.4748 1743.7764 108.3028 -212452.3162 18281.7133 0.0000 0.0000 34684.2762 -155196.2420 300.8000 -189880.5182 -155102.4849 299.3696 16.1976 48.1658 562222.5752 -0.9469 -0.8717 PRESSURE: 799000 -112.211 -24.2711 38.5939 -24.2714 -228.231 -91.2158 38.5937 -91.2159 -192.287 GPRESSURE: 799000 -74.0994 -1.07007 44.299 -116.58 -203.544 -123.768 81.831 -68.4568 -187.091 PRESSAVG: 799000 3.34446 -6.50165 -22.1399 -6.50164 12.5452 23.3519 -22.1399 23.3519 -18.6566 GPRESSAVG: 799000 3.08119 -6.40336 -22.0464 -6.58788 12.4869 23.2249 -22.1738 23.5707 -18.2857 TIMING: 799000 CPU: 2075.25, 0.00256048/step Wall: 2075.25, 0.00256048/step, 6.54417 hours remaining, 210.718750 MB of memory in use. ENERGY: 799000 628.3969 1792.4741 1758.8553 96.0525 -211666.4669 17845.5884 0.0000 0.0000 34546.2348 -154998.8650 299.6029 -189545.0997 -154903.0271 299.9219 -177.5762 -154.9112 561704.6915 -0.9223 -0.9059 PRESSURE: 800000 -27.3888 73.4772 -61.9021 73.478 -178.132 68.6587 -61.9026 68.6596 -194.321 GPRESSURE: 800000 -22.244 42.559 -85.1825 127.567 -119.25 160.613 -19.4156 43.2602 -165.835 PRESSAVG: 800000 10.4688 -27.1339 -20.4356 -27.1339 -31.8092 4.7437 -20.4356 4.74366 22.9115 GPRESSAVG: 800000 10.4399 -26.6747 -20.5871 -27.4057 -31.6143 4.51122 -20.3927 4.858 22.8037 TIMING: 800000 CPU: 2077.82, 0.00257304/step Wall: 2077.82, 0.00257304/step, 6.57554 hours remaining, 210.718750 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: 800000 618.2552 1770.7731 1732.1371 92.7753 -211676.6630 18007.9873 0.0000 0.0000 34551.0121 -154903.7228 299.6443 -189454.7350 -154806.1555 300.4508 -133.2805 -102.4428 561644.0239 0.5237 0.5431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800000 WRITING COORDINATES TO DCD FILE MD.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 ============== 2082 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2082.01 LDB: =============== DONE WITH MIGRATION ================ 2082.01 LDB: ============= START OF LOAD BALANCING ============== 2082.27 LDB: Largest compute 5841 load 0.019806 is 16.6% of average load 0.118999 LDB: Average compute 0.001340 is 1.1% of average load 0.118999 LDB: TIME 2082.27 LOAD: AVG 0.118999 MAX 0.167379 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.027 MB LDB: TIME 2082.27 LOAD: AVG 0.118999 MAX 0.167379 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: TIME 2082.27 LOAD: AVG 0.118999 MAX 0.167379 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2082.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2082.28 PRESSURE: 801000 -58.2603 -101.212 -178.303 -101.213 -109.013 -20.7439 -178.304 -20.743 -52.1691 GPRESSURE: 801000 -47.358 -86.4988 -236.141 -112.666 -72.5706 -31.6067 -193.859 -84.5356 8.66461 PRESSAVG: 801000 -21.1086 -19.2687 -15.6526 -19.2687 5.18343 -16.0307 -15.6526 -16.0306 22.9578 GPRESSAVG: 801000 -20.8664 -19.7167 -15.7897 -18.7608 4.9752 -15.3188 -15.7587 -16.2874 22.8706 TIMING: 801000 CPU: 2080.55, 0.00273337/step Wall: 2080.55, 0.00273337/step, 6.98452 hours remaining, 212.058594 MB of memory in use. ENERGY: 801000 622.2901 1838.2378 1744.2575 106.8945 -212289.2905 18440.6435 0.0000 0.0000 34597.8937 -154939.0732 300.0509 -189536.9670 -154856.3984 300.6770 -73.1475 -37.0880 563041.9393 2.3442 2.3265 PRESSURE: 802000 95.547 170.113 89.0632 170.114 157.277 -112.193 89.0629 -112.194 -87.4833 GPRESSURE: 802000 105.397 215.595 37.6246 178.376 229.766 -121.286 78.6875 -86.7769 -74.5115 PRESSAVG: 802000 -15.4332 6.59078 -23.4034 6.59078 -13.7811 -15.5892 -23.4034 -15.5892 7.02883 GPRESSAVG: 802000 -15.669 6.05413 -22.9111 6.80813 -13.7201 -15.6238 -23.9394 -15.396 7.11617 TIMING: 802000 CPU: 2083.12, 0.00256745/step Wall: 2083.12, 0.00256745/step, 6.55983 hours remaining, 212.058594 MB of memory in use. ENERGY: 802000 591.9712 1775.0903 1722.9423 109.4118 -212158.6507 18284.0098 0.0000 0.0000 34510.1109 -155165.1144 299.2896 -189675.2253 -155072.3738 299.9659 55.1136 86.8839 561166.3339 -7.3951 -7.4243 PRESSURE: 803000 -106.662 -4.38306 57.5522 -4.38348 -123.567 -198.081 57.5519 -198.083 -177.03 GPRESSURE: 803000 -43.1779 -40.8781 24.5554 -16.5991 -123.456 -143.673 40.6733 -154.336 -144.573 PRESSAVG: 803000 -7.87083 -2.35996 -26.973 -2.35996 -7.47993 42.3936 -26.973 42.3936 24.1083 GPRESSAVG: 803000 -7.76293 -2.12618 -26.9837 -2.38499 -7.29743 42.3666 -26.6771 42.3515 23.7317 TIMING: 803000 CPU: 2085.69, 0.00257005/step Wall: 2085.69, 0.00257005/step, 6.56576 hours remaining, 212.058594 MB of memory in use. ENERGY: 803000 627.2723 1769.3809 1729.4560 98.9677 -212258.8928 18075.8184 0.0000 0.0000 34732.1164 -155225.8812 301.2149 -189957.9976 -155135.7097 299.1219 -135.7528 -103.7354 560853.3841 2.9192 2.8904 PRESSURE: 804000 -15.1586 -24.3445 217.766 -24.3438 -77.9818 -85.278 217.766 -85.2749 -38.377 GPRESSURE: 804000 52.6896 -74.263 156.528 13.3259 -36.0108 -121.804 263.636 -103.201 -37.5709 PRESSAVG: 804000 35.5978 -8.95149 15.9409 -8.95153 -14.869 -33.9427 15.9409 -33.9427 -6.55297 GPRESSAVG: 804000 35.2712 -9.28963 15.5223 -8.95477 -14.8855 -34.1593 16.1931 -33.7496 -6.11555 TIMING: 804000 CPU: 2088.26, 0.00256592/step Wall: 2088.26, 0.00256592/step, 6.55451 hours remaining, 212.058594 MB of memory in use. ENERGY: 804000 586.7505 1734.3901 1739.4557 97.8091 -212661.7205 18413.1679 0.0000 0.0000 34574.0821 -155516.0651 299.8444 -190090.1472 -155421.6772 299.4241 -43.8392 -6.9640 561378.8408 4.7253 4.7567 LDB: ============= START OF LOAD BALANCING ============== 2092.29 LDB: ============== END OF LOAD BALANCING =============== 2092.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2092.3 LDB: ============= START OF LOAD BALANCING ============== 2092.55 LDB: Largest compute 5841 load 0.019192 is 16.1% of average load 0.118969 LDB: Average compute 0.001343 is 1.1% of average load 0.118969 LDB: TIME 2092.56 LOAD: AVG 0.118969 MAX 0.16595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.312 MB LDB: TIME 2092.56 LOAD: AVG 0.118969 MAX 0.16595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.516 MB LDB: TIME 2092.56 LOAD: AVG 0.118969 MAX 0.16595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2092.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2092.56 PRESSURE: 805000 184.953 7.13797 122.833 7.13742 -35.2254 -27.6607 122.832 -27.6597 70.3852 GPRESSURE: 805000 190.562 8.16079 131.797 34.9232 34.1469 -19.0289 36.3191 18.526 95.7705 PRESSAVG: 805000 29.5664 7.19945 14.8205 7.19942 18.1343 -21.391 14.8205 -21.391 -27.2235 GPRESSAVG: 805000 29.8003 7.17754 14.8504 7.67936 18.2981 -21.0086 14.651 -21.467 -27.5231 TIMING: 805000 CPU: 2090.84, 0.00258328/step Wall: 2090.84, 0.00258328/step, 6.59812 hours remaining, 210.203125 MB of memory in use. ENERGY: 805000 574.4397 1745.2759 1723.7669 91.4712 -212758.7633 18439.2244 0.0000 0.0000 34736.0074 -155448.5779 301.2487 -190184.5853 -155354.9147 298.6785 73.3709 106.8266 560940.9095 6.8258 6.8584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 805000 WRITING COORDINATES TO DCD FILE MD.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: 806000 108.598 -58.8301 -13.9647 -58.8299 -80.5927 62.8204 -13.964 62.8189 50.5208 GPRESSURE: 806000 53.6825 8.68961 -78.5286 -1.31832 42.4177 172.931 6.88822 -17.6979 111.767 PRESSAVG: 806000 12.348 10.6271 -2.47654 10.627 -18.8752 -12.3782 -2.47656 -12.3782 -1.95215 GPRESSAVG: 806000 12.074 11.0674 -2.61063 10.3249 -18.7676 -12.8687 -2.69107 -12.5085 -1.87941 TIMING: 806000 CPU: 2093.82, 0.0029807/step Wall: 2093.82, 0.0029807/step, 7.61237 hours remaining, 210.203125 MB of memory in use. ENERGY: 806000 587.2774 1814.9535 1741.4334 95.2970 -212397.5338 18424.7629 0.0000 0.0000 34550.3703 -155183.4393 299.6387 -189733.8096 -155086.4822 299.2905 26.1752 69.2891 561149.4956 -2.8265 -2.8576 PRESSURE: 807000 -37.0968 98.0625 -2.82119 98.0632 294.671 87.671 -2.82054 87.6697 262.399 GPRESSURE: 807000 61.4654 96.8896 6.01922 73.3983 270.599 24.2123 -24.1321 91.6991 284.797 PRESSAVG: 807000 -7.68489 -5.32109 -1.44238 -5.32113 22.3893 -4.69953 -1.44238 -4.69955 -1.93722 GPRESSAVG: 807000 -7.38846 -5.64104 -1.65695 -5.32554 22.0425 -4.33471 -1.24865 -4.80637 -1.68929 TIMING: 807000 CPU: 2096.39, 0.00256555/step Wall: 2096.39, 0.00256555/step, 6.55143 hours remaining, 210.203125 MB of memory in use. ENERGY: 807000 565.4986 1765.4330 1738.3442 109.5952 -212166.5515 18338.5075 0.0000 0.0000 34589.1830 -155059.9900 299.9753 -189649.1730 -154962.9255 299.9875 173.3244 205.6205 560874.7586 4.2557 4.3216 PRESSURE: 808000 101.772 -40.8173 169.053 -40.817 74.4703 62.1795 169.053 62.1789 49.1511 GPRESSURE: 808000 112.517 -68.3898 160.436 63.3976 119.487 79.312 211.114 77.9797 95.9623 PRESSAVG: 808000 -46.3813 -14.5608 3.71126 -14.5608 6.08189 4.33121 3.71123 4.33118 47.0566 GPRESSAVG: 808000 -46.289 -14.5988 3.87063 -14.4949 6.16607 3.89692 3.66363 4.80241 47.1528 TIMING: 808000 CPU: 2098.95, 0.00256398/step Wall: 2098.95, 0.00256398/step, 6.5467 hours remaining, 210.203125 MB of memory in use. ENERGY: 808000 624.4816 1751.0500 1731.5358 107.9375 -212177.0259 18354.1988 0.0000 0.0000 34348.7381 -155259.0841 297.8901 -189607.8222 -155167.6584 299.8639 75.1310 109.3220 563221.9538 2.2524 2.3433 LDB: ============= START OF LOAD BALANCING ============== 2102.99 LDB: ============== END OF LOAD BALANCING =============== 2102.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2102.99 LDB: ============= START OF LOAD BALANCING ============== 2103.24 LDB: Largest compute 5841 load 0.020580 is 17.3% of average load 0.118924 LDB: Average compute 0.001350 is 1.1% of average load 0.118924 LDB: TIME 2103.25 LOAD: AVG 0.118924 MAX 0.163749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 2103.25 LOAD: AVG 0.118924 MAX 0.163749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: TIME 2103.25 LOAD: AVG 0.118924 MAX 0.163749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2103.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2103.25 PRESSURE: 809000 -228.033 195.731 -51.4533 195.731 -222.515 3.7123 -51.4539 3.712 -101.706 GPRESSURE: 809000 -150.265 196.945 -12.7661 222.648 -146.818 67.4089 -52.0127 -56.1277 -152.84 PRESSAVG: 809000 -12.9361 59.4539 -1.90074 59.4539 14.9192 -25.9157 -1.90075 -25.9157 -3.52429 GPRESSAVG: 809000 -13.1128 59.6736 -2.00384 59.6464 15.2729 -25.4771 -1.68669 -26.5657 -3.58436 TIMING: 809000 CPU: 2101.53, 0.00257544/step Wall: 2101.53, 0.00257544/step, 6.57524 hours remaining, 212.765625 MB of memory in use. ENERGY: 809000 607.9308 1794.6206 1736.9958 101.0639 -212065.3453 18008.5324 0.0000 0.0000 34551.9907 -155264.2112 299.6528 -189816.2019 -155171.1608 299.0725 -184.0848 -149.9745 563111.2168 -0.5137 -0.4748 WRITING COORDINATES TO DCD FILE MD.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 -78.4617 -15.2447 207.341 -15.2437 67.8258 -38.1952 207.341 -38.1959 -120.417 GPRESSURE: 810000 -10.0631 -55.6165 173.511 -53.4427 65.1227 61.313 210.378 -97.8747 -92.7969 PRESSAVG: 810000 -2.6555 2.71018 0.987045 2.71018 19.3313 -5.94612 0.987034 -5.94616 -2.94283 GPRESSAVG: 810000 -2.6144 2.45055 1.06299 2.85724 19.4079 -6.6594 0.915088 -5.41989 -2.91515 TIMING: 810000 CPU: 2104.12, 0.00259939/step Wall: 2104.12, 0.00259939/step, 6.63567 hours remaining, 212.835938 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: 810000 606.5669 1793.5904 1742.6711 100.3088 -212044.0708 18251.5737 0.0000 0.0000 34781.8046 -154767.5552 301.6458 -189549.3598 -154680.3651 300.4663 -43.6842 -12.5791 562032.3339 4.5776 4.6261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 810000 PRESSURE: 811000 -2.39611 100.345 98.3081 100.345 103.783 -131.119 98.3088 -131.119 20.9522 GPRESSURE: 811000 32.163 157.815 157.196 120.788 123.426 -104.783 27.2201 -112.489 83.8929 PRESSAVG: 811000 -25.8878 -4.72183 21.1409 -4.72182 18.5989 2.44036 21.1409 2.44034 21.8225 GPRESSAVG: 811000 -25.5813 -4.38354 21.5391 -4.52113 18.3304 2.62949 21.4444 2.27755 21.7433 TIMING: 811000 CPU: 2106.7, 0.00257056/step Wall: 2106.7, 0.00257056/step, 6.56134 hours remaining, 212.835938 MB of memory in use. ENERGY: 811000 607.5347 1776.9726 1741.6499 94.6150 -212021.6668 18206.0363 0.0000 0.0000 34526.2217 -155068.6366 299.4293 -189594.8583 -154973.2158 300.6129 40.7796 79.8273 562331.8162 4.8445 4.8308 PRESSURE: 812000 24.5114 142.425 7.80782 142.424 134.044 -58.1671 7.80765 -58.1678 25.8064 GPRESSURE: 812000 47.4792 97.3025 -23.2786 160.56 148.209 -39.9254 18.9422 -33.7332 96.2458 PRESSAVG: 812000 0.964592 -5.14532 -4.1551 -5.14534 10.1181 5.71658 -4.15512 5.7166 2.25829 GPRESSAVG: 812000 0.665302 -5.232 -4.3276 -5.43397 10.2866 5.80426 -3.78582 5.99511 2.4113 TIMING: 812000 CPU: 2109.26, 0.00256578/step Wall: 2109.26, 0.00256578/step, 6.54843 hours remaining, 212.835938 MB of memory in use. ENERGY: 812000 603.2853 1763.1603 1741.2637 103.8946 -212592.9305 18353.3836 0.0000 0.0000 34709.4258 -155318.5172 301.0181 -190027.9430 -155227.1641 299.7966 61.4539 97.3114 561535.1427 4.4470 4.4544 LDB: ============= START OF LOAD BALANCING ============== 2113.3 LDB: ============== END OF LOAD BALANCING =============== 2113.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2113.3 LDB: ============= START OF LOAD BALANCING ============== 2113.56 LDB: Largest compute 5841 load 0.022389 is 18.8% of average load 0.119006 LDB: Average compute 0.001351 is 1.1% of average load 0.119006 LDB: TIME 2113.56 LOAD: AVG 0.119006 MAX 0.164654 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.055 MB LDB: TIME 2113.56 LOAD: AVG 0.119006 MAX 0.164654 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.254 MB LDB: TIME 2113.56 LOAD: AVG 0.119006 MAX 0.164654 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.254 MB LDB: ============== END OF LOAD BALANCING =============== 2113.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2113.57 PRESSURE: 813000 -72.8341 10.5836 -117.519 10.5843 21.5568 -86.0928 -117.518 -86.0927 -106.854 GPRESSURE: 813000 -28.3262 -168.13 -41.9325 44.7435 69.1061 -99.8613 -146.486 17.6801 -95.5369 PRESSAVG: 813000 -7.14258 6.85289 12.6767 6.85286 43.5249 -7.50685 12.6768 -7.50684 -30.7815 GPRESSAVG: 813000 -6.98216 6.81333 12.645 7.12734 43.6006 -7.47725 12.5272 -7.81006 -30.8602 TIMING: 813000 CPU: 2111.84, 0.00257466/step Wall: 2111.84, 0.00257466/step, 6.57038 hours remaining, 209.796875 MB of memory in use. ENERGY: 813000 594.8381 1798.2439 1711.6645 111.3292 -212234.0919 18150.1979 0.0000 0.0000 34645.0218 -155222.7964 300.4596 -189867.8182 -155124.7998 299.1125 -52.7104 -18.2523 562491.4116 1.8669 1.9194 PRESSURE: 814000 14.8464 -14.0217 20.7651 -14.0204 -0.767993 97.1088 20.7653 97.1089 -86.7772 GPRESSURE: 814000 -10.6056 19.9487 6.0876 18.8835 17.0996 104.032 15.9389 120.454 22.6612 PRESSAVG: 814000 32.3852 -14.1723 -31.0814 -14.1723 -6.94357 -17.4821 -31.0814 -17.4822 -28.4436 GPRESSAVG: 814000 32.3793 -14.0017 -31.4543 -14.5413 -6.95461 -17.2079 -30.7232 -17.5204 -28.4807 TIMING: 814000 CPU: 2114.4, 0.00256154/step Wall: 2114.4, 0.00256154/step, 6.53621 hours remaining, 209.996094 MB of memory in use. ENERGY: 814000 622.2959 1828.4215 1735.5378 116.3351 -212268.6649 18208.6183 0.0000 0.0000 34590.1373 -155167.3189 299.9836 -189757.4563 -155071.3622 299.6909 -24.2330 9.7184 561683.1440 -1.0006 -1.0187 PRESSURE: 815000 -202.345 -24.2697 130.336 -24.2693 -5.6061 75.7944 130.336 75.7944 -107.545 GPRESSURE: 815000 -211.818 -22.5271 159.327 -34.3861 22.2404 68.814 185.326 54.3575 -28.7226 PRESSAVG: 815000 -3.05319 -2.77651 -16.3806 -2.7765 8.66365 -33.3276 -16.3806 -33.3276 -5.64858 GPRESSAVG: 815000 -2.98964 -2.81282 -16.3188 -2.52562 8.66372 -33.4835 -15.9886 -33.26 -5.76037 TIMING: 815000 CPU: 2116.96, 0.00256748/step Wall: 2116.96, 0.00256748/step, 6.55065 hours remaining, 209.996094 MB of memory in use. ENERGY: 815000 603.7836 1813.9761 1749.4206 98.4531 -212040.7336 18152.4789 0.0000 0.0000 34553.8369 -155068.7845 299.6688 -189622.6213 -154975.0892 300.4714 -105.1656 -72.7667 562187.2690 -0.0127 -0.0288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 815000 WRITING COORDINATES TO DCD FILE MD.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 -24.1322 89.774 -83.3437 89.7745 -202.788 -15.1076 -83.3433 -15.1059 -166.316 GPRESSURE: 816000 -33.2417 150.514 20.8884 64.2488 -183.792 -91.204 -193.819 -43.8493 -79.4053 PRESSAVG: 816000 -16.2679 -6.70187 32.1431 -6.70182 7.84375 26.5217 32.1431 26.5218 4.45297 GPRESSAVG: 816000 -16.092 -6.98822 31.9693 -6.41326 7.74148 26.247 31.9217 26.9038 4.35173 TIMING: 816000 CPU: 2119.55, 0.00258061/step Wall: 2119.55, 0.00258061/step, 6.58342 hours remaining, 210.121094 MB of memory in use. ENERGY: 816000 629.8906 1795.4799 1722.9173 105.2064 -212182.1403 18177.3446 0.0000 0.0000 34461.3501 -155289.9514 298.8667 -189751.3015 -155195.2045 299.5954 -131.0788 -98.8130 561951.3008 -1.3237 -1.3329 LDB: ============= START OF LOAD BALANCING ============== 2123.58 LDB: ============== END OF LOAD BALANCING =============== 2123.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2123.58 LDB: ============= START OF LOAD BALANCING ============== 2123.84 LDB: Largest compute 5841 load 0.019651 is 16.5% of average load 0.118933 LDB: Average compute 0.001340 is 1.1% of average load 0.118933 LDB: TIME 2123.84 LOAD: AVG 0.118933 MAX 0.163083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.082 MB LDB: TIME 2123.84 LOAD: AVG 0.118933 MAX 0.163083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: TIME 2123.84 LOAD: AVG 0.118933 MAX 0.163083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2123.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2123.85 PRESSURE: 817000 -37.8901 -39.0448 -176.333 -39.0447 -106.395 93.3853 -176.333 93.3858 250.081 GPRESSURE: 817000 52.6434 7.57216 -178.934 -39.1283 -79.8776 97.6741 -132.283 95.7726 231.12 PRESSAVG: 817000 -23.1884 24.0418 18.8492 24.0418 -8.11955 -5.71295 18.8491 -5.713 31.8682 GPRESSAVG: 817000 -23.0002 24.3059 19.2435 23.6973 -8.23113 -5.48521 18.7637 -5.91365 31.9808 TIMING: 817000 CPU: 2122.12, 0.00257939/step Wall: 2122.12, 0.00257939/step, 6.57959 hours remaining, 211.917969 MB of memory in use. ENERGY: 817000 629.8618 1747.5895 1732.0214 106.6227 -212440.9275 18352.2967 0.0000 0.0000 34271.1120 -155601.4234 297.2169 -189872.5354 -155507.7204 299.0565 35.2654 67.9618 561841.6330 0.1868 0.2498 PRESSURE: 818000 -215.182 43.1899 -33.4111 43.1902 -354.727 -44.1139 -33.4103 -44.1145 -64.1242 GPRESSURE: 818000 -191.454 41.7284 -91.5289 134.162 -375.885 92.0135 23.088 -101.442 33.6382 PRESSAVG: 818000 -11.6684 -7.99109 -7.85208 -7.9911 -14.9973 -4.56073 -7.8521 -4.56072 37.417 GPRESSAVG: 818000 -11.8065 -7.81161 -8.00587 -8.18076 -14.8723 -4.49116 -7.61757 -4.46415 37.5011 TIMING: 818000 CPU: 2124.69, 0.00256351/step Wall: 2124.69, 0.00256351/step, 6.53836 hours remaining, 211.988281 MB of memory in use. ENERGY: 818000 627.3489 1740.7931 1715.7684 93.9127 -212266.7208 17954.6522 0.0000 0.0000 34365.3639 -155768.8817 298.0343 -190134.2456 -155677.8725 298.9368 -211.3445 -177.9005 561435.8652 3.5837 3.6075 PRESSURE: 819000 7.83628 28.2998 63.9078 28.3002 -184.039 37.2544 63.9061 37.2529 -104.587 GPRESSURE: 819000 115.664 49.1073 63.6264 -10.7216 -168.92 139.763 -30.4819 -14.0674 -122.088 PRESSAVG: 819000 1.5592 -8.48168 -2.09107 -8.48169 -3.80586 0.775361 -2.09108 0.775346 -1.00849 GPRESSAVG: 819000 1.50549 -8.80784 -2.24263 -8.6657 -3.89286 0.71526 -2.23673 0.548934 -1.1262 TIMING: 819000 CPU: 2127.25, 0.00256289/step Wall: 2127.25, 0.00256289/step, 6.53609 hours remaining, 211.988281 MB of memory in use. ENERGY: 819000 610.9808 1745.2533 1773.1923 105.4054 -212301.0664 18119.2811 0.0000 0.0000 34520.4772 -155426.4762 299.3795 -189946.9535 -155330.0887 299.1825 -93.5966 -58.4481 560463.7920 -1.0850 -1.1712 PRESSURE: 820000 -59.0741 5.46342 -71.2672 5.4626 -13.566 95.9588 -71.2676 95.9579 -100.531 GPRESSURE: 820000 16.6221 -66.2633 -23.1871 25.583 18.3361 107.496 -139.489 89.7281 -101.647 PRESSAVG: 820000 -34.0893 -4.48153 -11.9599 -4.48149 36.7136 22.8876 -11.9599 22.8876 8.35635 GPRESSAVG: 820000 -34.3959 -4.85323 -11.7305 -4.21809 36.9932 22.6621 -11.9294 22.952 8.44007 TIMING: 820000 CPU: 2129.81, 0.0025615/step Wall: 2129.81, 0.0025615/step, 6.53181 hours remaining, 211.988281 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: 820000 618.7424 1734.7992 1729.9154 96.1432 -212388.7963 18169.0128 0.0000 0.0000 34307.1538 -155733.0295 297.5294 -190040.1833 -155631.8871 299.4614 -57.7236 -22.2295 560431.3265 3.6602 3.6791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 820000 WRITING COORDINATES TO DCD FILE MD.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 ============== 2133.93 LDB: ============== END OF LOAD BALANCING =============== 2133.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2133.93 LDB: ============= START OF LOAD BALANCING ============== 2134.19 LDB: Largest compute 5841 load 0.019648 is 16.5% of average load 0.119022 LDB: Average compute 0.001344 is 1.1% of average load 0.119022 LDB: TIME 2134.19 LOAD: AVG 0.119022 MAX 0.160676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.887 MB LDB: TIME 2134.19 LOAD: AVG 0.119022 MAX 0.160676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: TIME 2134.19 LOAD: AVG 0.119022 MAX 0.160676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2134.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2134.2 PRESSURE: 821000 -23.3192 -52.4072 99.7842 -52.4057 -371.463 55.4204 99.783 55.4203 -160.936 GPRESSURE: 821000 6.7664 -29.914 156.737 -111.9 -347.903 89.5099 186.328 -17.9071 -125.241 PRESSAVG: 821000 12.0775 -10.7625 -8.08007 -10.7624 -33.472 -6.2809 -8.08011 -6.28092 40.1472 GPRESSAVG: 821000 12.082 -10.7796 -8.02811 -10.7583 -33.5121 -6.29414 -8.32909 -6.38195 40.2584 TIMING: 821000 CPU: 2132.47, 0.0026532/step Wall: 2132.47, 0.0026532/step, 6.76492 hours remaining, 210.000000 MB of memory in use. ENERGY: 821000 657.9764 1747.7311 1736.3645 98.6982 -212021.5211 17895.6206 0.0000 0.0000 34691.8173 -155193.3130 300.8654 -189885.1303 -155102.4875 298.8668 -185.2392 -155.4593 561002.2074 6.2509 6.2761 PRESSURE: 822000 -21.1861 47.8278 -108.525 47.827 -217.917 -84.1631 -108.525 -84.1636 -248.211 GPRESSURE: 822000 -6.27149 39.2208 -168.766 34.0391 -146.576 -52.7129 -2.7935 -135.284 -223.448 PRESSAVG: 822000 -2.22586 4.4606 37.9951 4.4606 4.24434 -2.30534 37.995 -2.30539 5.16837 GPRESSAVG: 822000 -2.35514 4.68629 37.8095 3.9409 4.27055 -2.39608 38.1634 -1.744 5.26485 TIMING: 822000 CPU: 2135.04, 0.0025759/step Wall: 2135.04, 0.0025759/step, 6.56712 hours remaining, 210.000000 MB of memory in use. ENERGY: 822000 599.3481 1805.9967 1748.4563 117.4326 -211479.6290 17765.8639 0.0000 0.0000 34542.5993 -154899.9322 299.5713 -189442.5315 -154799.9652 300.1806 -162.4381 -125.4320 561922.6494 2.3956 2.3934 PRESSURE: 823000 -58.481 145.506 77.0564 145.507 118.471 -86.0805 77.0566 -86.0805 -92.9043 GPRESSURE: 823000 -24.9942 109.184 63.7032 116.612 124.012 -152.841 75.7067 -96.5745 -20.013 PRESSAVG: 823000 5.2814 9.79034 16.2113 9.79033 -1.51431 -39.8447 16.2113 -39.8447 5.86308 GPRESSAVG: 823000 5.30597 9.53856 16.147 10.1272 -1.68996 -39.429 16.3276 -40.1065 5.98036 TIMING: 823000 CPU: 2137.62, 0.00257366/step Wall: 2137.62, 0.00257366/step, 6.56069 hours remaining, 210.000000 MB of memory in use. ENERGY: 823000 617.3863 1807.2281 1762.3280 108.9598 -211970.3533 18035.4688 0.0000 0.0000 34582.6570 -155056.3252 299.9187 -189638.9822 -154956.8917 300.1120 -10.9713 26.3349 561266.1953 3.2101 3.1988 PRESSURE: 824000 -93.7976 20.3414 -28.1349 20.3418 34.0761 -48.9993 -28.1346 -49.0001 3.13493 GPRESSURE: 824000 -84.4784 -39.2248 -84.2012 -18.1758 87.3771 19.3152 -82.7758 -69.0858 50.2903 PRESSAVG: 824000 -14.8862 -46.7621 28.2916 -46.7621 49.916 -24.6963 28.2916 -24.6962 -22.2195 GPRESSAVG: 824000 -14.6467 -46.6475 28.1661 -47.2028 49.8625 -24.3462 28.2766 -24.6556 -22.2922 TIMING: 824000 CPU: 2140.19, 0.0025783/step Wall: 2140.19, 0.0025783/step, 6.57179 hours remaining, 210.000000 MB of memory in use. ENERGY: 824000 571.2429 1862.3400 1728.9177 97.9010 -212149.2208 18240.4755 0.0000 0.0000 34466.4340 -155181.9096 298.9108 -189648.3436 -155090.9222 300.2503 -18.8622 17.7297 563665.7241 4.2701 4.3079 LDB: ============= START OF LOAD BALANCING ============== 2144.23 LDB: ============== END OF LOAD BALANCING =============== 2144.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2144.23 LDB: ============= START OF LOAD BALANCING ============== 2144.49 LDB: Largest compute 5841 load 0.020162 is 16.9% of average load 0.119038 LDB: Average compute 0.001336 is 1.1% of average load 0.119038 LDB: TIME 2144.49 LOAD: AVG 0.119038 MAX 0.163462 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.801 MB LDB: TIME 2144.49 LOAD: AVG 0.119038 MAX 0.163462 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.824 MB LDB: TIME 2144.49 LOAD: AVG 0.119038 MAX 0.163462 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2144.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2144.5 PRESSURE: 825000 -9.41376 -233.77 36.7604 -233.77 -7.22633 -14.3938 36.7594 -14.3927 387.911 GPRESSURE: 825000 -12.3026 -212.703 22.3443 -280.603 39.1004 -13.4332 11.3232 -51.4912 448.791 PRESSAVG: 825000 3.81258 -24.2769 5.03812 -24.2769 21.2677 -52.2411 5.03809 -52.2412 -31.3321 GPRESSAVG: 825000 3.70499 -24.2409 5.21652 -23.8914 21.5286 -52.8602 5.10485 -52.1497 -31.377 TIMING: 825000 CPU: 2142.78, 0.00258439/step Wall: 2142.78, 0.00258439/step, 6.58661 hours remaining, 211.542969 MB of memory in use. ENERGY: 825000 621.9926 1799.0134 1758.6423 107.7451 -212226.3154 18385.1221 0.0000 0.0000 34573.6931 -154980.1069 299.8410 -189553.8000 -154889.4256 300.2965 123.7571 158.5296 560801.5002 -2.0839 -2.0478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 825000 WRITING COORDINATES TO DCD FILE MD.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 -11.1223 -24.587 -137.267 -24.5869 -174.99 -70.4813 -137.267 -70.4812 114.353 GPRESSURE: 826000 -11.8078 43.0918 -75.7603 -35.8137 -149.318 -125.229 -146.391 -151.993 195.645 PRESSAVG: 826000 9.34211 -7.32971 20 -7.32975 -8.55336 -1.89441 20 -1.89443 -0.161566 GPRESSAVG: 826000 9.34947 -6.90445 20.3025 -7.46212 -8.68416 -1.65605 19.6932 -2.02815 -0.0572135 TIMING: 826000 CPU: 2147.19, 0.00441621/step Wall: 2147.19, 0.00441621/step, 11.254 hours remaining, 211.542969 MB of memory in use. ENERGY: 826000 583.5835 1800.8133 1751.2448 99.7598 -212222.0368 18238.1662 0.0000 0.0000 34739.8584 -155008.6108 301.2821 -189748.4692 -154915.5165 300.2635 -23.9199 11.5065 561297.3525 0.2091 0.2027 PRESSURE: 827000 -110.931 -44.4915 13.8026 -44.4914 -90.3229 -118.397 13.8023 -118.397 89.2471 GPRESSURE: 827000 -74.5973 -124.615 39.325 -43.443 -8.2688 -51.2545 -20.6972 -94.9962 69.0585 PRESSAVG: 827000 7.09912 -18.0146 20.7258 -18.0146 -23.4607 7.74958 20.7258 7.74956 37.7566 GPRESSAVG: 827000 6.97421 -17.9468 20.2602 -18.0322 -23.5191 7.90627 21.0408 8.08566 37.8497 TIMING: 827000 CPU: 2149.76, 0.00256558/step Wall: 2149.76, 0.00256558/step, 6.53724 hours remaining, 211.542969 MB of memory in use. ENERGY: 827000 623.8866 1759.9006 1755.4412 98.6698 -212118.7468 18250.6956 0.0000 0.0000 34527.3361 -155102.8170 299.4390 -189630.1531 -155008.2144 299.8488 -37.3355 -4.6025 562618.9754 7.1317 7.1016 PRESSURE: 828000 -241.764 51.1832 55.1699 51.1828 -206.95 -144.165 55.1714 -144.165 -129.611 GPRESSURE: 828000 -223.92 34.3115 -9.30597 160.174 -173.316 -135.261 72.2932 -233.657 -78.9551 PRESSAVG: 828000 11.8648 9.87829 11.1707 9.87828 -19.0561 9.89677 11.1707 9.8967 9.3885 GPRESSAVG: 828000 11.8952 9.51481 11.2529 10.2983 -18.9494 9.43481 11.1801 9.55054 8.95133 TIMING: 828000 CPU: 2152.33, 0.00256754/step Wall: 2152.33, 0.00256754/step, 6.54151 hours remaining, 211.542969 MB of memory in use. ENERGY: 828000 614.0122 1683.3871 1759.5090 98.9678 -212096.6446 18048.1963 0.0000 0.0000 34561.8048 -155330.7673 299.7379 -189892.5721 -155240.6722 299.2999 -192.7752 -158.7303 561291.6043 0.7324 0.6324 LDB: ============= START OF LOAD BALANCING ============== 2156.36 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2156.36 LDB: =============== DONE WITH MIGRATION ================ 2156.37 LDB: ============= START OF LOAD BALANCING ============== 2156.62 LDB: Largest compute 5841 load 0.020096 is 16.9% of average load 0.118979 LDB: Average compute 0.001335 is 1.1% of average load 0.118979 LDB: TIME 2156.63 LOAD: AVG 0.118979 MAX 0.162734 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.512 MB LDB: TIME 2156.63 LOAD: AVG 0.118979 MAX 0.162734 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: TIME 2156.63 LOAD: AVG 0.118979 MAX 0.162734 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2156.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2156.63 PRESSURE: 829000 -198.371 -135.837 201.451 -135.837 22.2479 128.119 201.45 128.12 -158.6 GPRESSURE: 829000 -191.929 -181.108 80.5836 -96.085 101.038 163.853 212.738 91.6266 -139.252 PRESSAVG: 829000 -15.2614 -2.15598 5.36666 -2.15601 10.4036 -9.84884 5.36669 -9.84889 17.0632 GPRESSAVG: 829000 -15.3611 -2.47658 5.32936 -2.27231 10.4272 -9.4934 5.06977 -9.66017 17.1987 TIMING: 829000 CPU: 2154.91, 0.00258355/step Wall: 2154.91, 0.00258355/step, 6.5816 hours remaining, 211.285156 MB of memory in use. ENERGY: 829000 594.6754 1829.1537 1721.5549 111.8855 -212167.9140 18020.2133 0.0000 0.0000 34528.5329 -155361.8982 299.4493 -189890.4311 -155271.8072 299.2006 -111.5743 -76.7145 561786.2404 4.0685 4.0883 WRITING COORDINATES TO DCD FILE MD.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 248.508 -143.495 39.8981 -143.495 -28.6628 140.549 39.8977 140.546 -31.129 GPRESSURE: 830000 264.408 -161.395 67.0527 -156.588 -3.24024 78.1701 17.302 185.443 16.304 PRESSAVG: 830000 -12.9777 -12.6185 -4.12262 -12.6184 5.9027 5.61629 -4.12263 5.61625 16.1241 GPRESSAVG: 830000 -12.8863 -12.6733 -4.33533 -12.9127 5.75449 5.06393 -3.61111 5.50043 16.1064 TIMING: 830000 CPU: 2157.69, 0.00277766/step Wall: 2157.69, 0.00277766/step, 7.07532 hours remaining, 211.484375 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: 830000 616.3678 1783.7609 1742.5128 111.4395 -212086.3910 18215.5053 0.0000 0.0000 34269.3936 -155347.4110 297.2020 -189616.8047 -155260.4068 298.9976 62.9055 92.4905 560201.1146 3.0163 2.9915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 830000 PRESSURE: 831000 78.1217 109.626 1.3123 109.626 14.259 14.1797 1.31225 14.1785 47.0937 GPRESSURE: 831000 19.4302 176.528 11.2467 100.208 113.574 58.3528 -31.975 -9.56848 113.694 PRESSAVG: 831000 9.04814 4.27822 12.2056 4.27821 5.85738 4.74094 12.2056 4.741 -13.6763 GPRESSAVG: 831000 9.1172 4.74824 12.5409 3.92309 5.69379 5.1552 11.6124 4.66704 -13.7605 TIMING: 831000 CPU: 2160.25, 0.00256647/step Wall: 2160.25, 0.00256647/step, 6.53665 hours remaining, 211.484375 MB of memory in use. ENERGY: 831000 601.2987 1780.7730 1735.8977 98.8853 -212756.0822 18380.3937 0.0000 0.0000 34406.8091 -155752.0246 298.3937 -190158.8338 -155656.4432 298.7599 46.4915 82.2329 560296.3924 0.4097 0.3502 PRESSURE: 832000 -220.152 -49.7683 155.449 -49.7684 26.1462 -28.8093 155.449 -28.8095 42.1484 GPRESSURE: 832000 -145.161 -61.9842 232.441 -4.08009 79.8638 28.4708 70.945 -33.5149 19.2909 PRESSAVG: 832000 3.89215 -3.76163 1.12026 -3.76164 33.785 4.37398 1.12028 4.37399 -44.7184 GPRESSAVG: 832000 3.88008 -3.75259 0.622983 -3.65464 33.9353 4.37584 1.62759 4.15058 -44.6759 TIMING: 832000 CPU: 2162.81, 0.00255812/step Wall: 2162.81, 0.00255812/step, 6.51467 hours remaining, 211.484375 MB of memory in use. ENERGY: 832000 582.8042 1783.8965 1728.2914 101.9650 -212366.6943 18111.9917 0.0000 0.0000 34254.8878 -155802.8576 297.0762 -190057.7454 -155700.7775 298.1785 -50.6191 -15.3356 561864.1022 -2.3471 -2.2868 LDB: ============= START OF LOAD BALANCING ============== 2166.85 LDB: ============== END OF LOAD BALANCING =============== 2166.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2166.85 LDB: ============= START OF LOAD BALANCING ============== 2167.11 LDB: Largest compute 5841 load 0.020118 is 16.9% of average load 0.118966 LDB: Average compute 0.001332 is 1.1% of average load 0.118966 LDB: TIME 2167.11 LOAD: AVG 0.118966 MAX 0.162729 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.691 MB LDB: TIME 2167.11 LOAD: AVG 0.118966 MAX 0.162729 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.691 MB LDB: TIME 2167.11 LOAD: AVG 0.118966 MAX 0.162729 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2167.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2167.12 PRESSURE: 833000 -125.536 -6.88878 118.896 -6.88824 -272.268 -13.5263 118.896 -13.5263 -272.615 GPRESSURE: 833000 -72.314 -36.8846 58.3738 51.9538 -293.417 33.8384 116.38 -113.516 -190.908 PRESSAVG: 833000 -15.7902 41.828 22.1017 41.828 20.9061 3.35506 22.1016 3.35504 -9.97584 GPRESSAVG: 833000 -15.7169 41.3243 22.2942 42.3898 20.6278 3.06039 22.1326 3.83145 -10.0964 TIMING: 833000 CPU: 2165.39, 0.00257814/step Wall: 2165.39, 0.00257814/step, 6.56495 hours remaining, 211.484375 MB of memory in use. ENERGY: 833000 599.4103 1771.1315 1747.2899 105.3116 -212253.2834 17999.8996 0.0000 0.0000 34388.2370 -155642.0035 298.2326 -190030.2405 -155551.3524 298.6342 -223.4731 -185.5464 561280.4371 -1.6200 -1.7285 PRESSURE: 834000 -158.613 140.135 85.3916 140.135 238.496 -145.571 85.3918 -145.571 68.3451 GPRESSURE: 834000 -130.687 131.636 53.0382 161.357 243.178 -55.4616 110.451 -171.709 147.726 PRESSAVG: 834000 15.8206 -8.42935 -11.9396 -8.42934 -11.1363 -6.16394 -11.9396 -6.16393 6.28491 GPRESSAVG: 834000 15.3802 -8.29495 -11.9914 -8.69434 -10.7846 -5.60391 -11.9625 -6.72824 6.79537 TIMING: 834000 CPU: 2167.96, 0.00256658/step Wall: 2167.96, 0.00256658/step, 6.5348 hours remaining, 211.484375 MB of memory in use. ENERGY: 834000 579.6345 1772.1588 1752.9302 85.0600 -212689.3539 18355.5945 0.0000 0.0000 34452.0306 -155691.9453 298.7859 -190143.9759 -155591.3196 298.7001 49.4092 86.7388 561543.8575 3.6564 3.7970 PRESSURE: 835000 115.12 51.8496 -74.2205 51.8498 398.775 -14.4556 -74.2215 -14.4536 66.4723 GPRESSURE: 835000 207.313 38.9494 -206.378 102.476 390.226 39.8015 45.0397 29.6461 76.402 PRESSAVG: 835000 6.6644 -0.886711 15.8353 -0.886663 1.37234 11.0787 15.8353 11.0787 -12.4135 GPRESSAVG: 835000 6.92383 -0.966764 16.3602 -0.74984 1.28521 10.7642 15.663 11.0405 -12.4402 TIMING: 835000 CPU: 2170.53, 0.00256882/step Wall: 2170.53, 0.00256882/step, 6.53979 hours remaining, 211.484375 MB of memory in use. ENERGY: 835000 615.3356 1806.0920 1742.1869 97.5178 -212721.8310 18421.7370 0.0000 0.0000 34421.7271 -155617.2345 298.5231 -190038.9617 -155525.7391 298.6331 193.4560 224.6467 560849.5447 -1.4589 -1.4104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 835000 WRITING COORDINATES TO DCD FILE MD.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 12.1009 -17.9721 57.9524 -17.9729 -205.086 -19.359 57.9521 -19.3594 -219.316 GPRESSURE: 836000 2.56272 -48.3904 0.0198708 -74.0514 -181.651 22.0039 86.5955 -0.339427 -124.537 PRESSAVG: 836000 -28.226 24.0233 -7.91608 24.0232 22.8297 -26.3087 -7.91604 -26.3086 10.9492 GPRESSAVG: 836000 -28.2856 24.2058 -8.27549 23.6511 22.6936 -26.9249 -7.7841 -25.7251 10.869 TIMING: 836000 CPU: 2173.17, 0.0026394/step Wall: 2173.17, 0.0026394/step, 6.71875 hours remaining, 211.609375 MB of memory in use. ENERGY: 836000 558.5625 1801.3517 1765.7341 103.3520 -212113.9449 17990.9798 0.0000 0.0000 34645.5736 -155248.3913 300.4644 -189893.9649 -155160.4024 299.2702 -137.4335 -101.2084 562842.3144 1.8510 1.7590 LDB: ============= START OF LOAD BALANCING ============== 2177.2 LDB: ============== END OF LOAD BALANCING =============== 2177.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2177.2 LDB: ============= START OF LOAD BALANCING ============== 2177.46 LDB: Largest compute 5841 load 0.021389 is 18.0% of average load 0.118949 LDB: Average compute 0.001344 is 1.1% of average load 0.118949 LDB: TIME 2177.46 LOAD: AVG 0.118949 MAX 0.162503 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.773 MB LDB: TIME 2177.46 LOAD: AVG 0.118949 MAX 0.162503 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.773 MB LDB: TIME 2177.46 LOAD: AVG 0.118949 MAX 0.162503 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2177.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2177.47 PRESSURE: 837000 -6.98287 22.6288 87.2091 22.6294 -88.9493 58.3491 87.2085 58.3481 180.033 GPRESSURE: 837000 16.1319 -5.51909 45.7281 54.9693 -68.2424 -67.7016 76.6598 150.077 240.585 PRESSAVG: 837000 28.8197 3.47419 27.9852 3.47419 28.405 -25.8253 27.9852 -25.8253 -54.7946 GPRESSAVG: 837000 28.6043 3.26435 28.1299 3.86984 28.6192 -25.6154 27.6374 -25.9472 -54.8633 TIMING: 837000 CPU: 2175.74, 0.00257517/step Wall: 2175.74, 0.00257517/step, 6.55452 hours remaining, 210.773438 MB of memory in use. ENERGY: 837000 630.1266 1820.3409 1759.2686 111.6706 -212323.4767 18244.9541 0.0000 0.0000 34641.9736 -155115.1423 300.4332 -189757.1159 -155023.4361 299.6501 28.0335 62.8247 561904.7432 0.8100 0.7867 PRESSURE: 838000 -107.18 36.7488 58.5197 36.7484 113.766 -37.6941 58.5205 -37.6954 -95.3806 GPRESSURE: 838000 -2.57478 41.2644 49.8474 -41.9926 87.1702 -47.6071 45.9039 -85.8614 -70.7642 PRESSAVG: 838000 28.5354 21.9878 -4.25306 21.9879 2.52907 16.819 -4.25299 16.819 -5.38453 GPRESSAVG: 838000 28.4 22.4114 -3.84487 21.6541 2.63954 17.0464 -4.11026 16.4646 -5.3472 TIMING: 838000 CPU: 2178.3, 0.00256317/step Wall: 2178.3, 0.00256317/step, 6.52328 hours remaining, 210.773438 MB of memory in use. ENERGY: 838000 619.0189 1796.7718 1737.3041 107.8854 -212769.4548 18429.3348 0.0000 0.0000 34681.8045 -155397.3352 300.7786 -190079.1397 -155302.9736 299.1951 -29.5983 4.6104 560813.0040 8.5600 8.5641 PRESSURE: 839000 -44.8477 -140.847 -4.98147 -140.846 -43.7277 -196.016 -4.98161 -196.018 -316.85 GPRESSURE: 839000 32.1368 -155.355 54.4938 -57.5824 -17.7251 -110.567 85.3045 -284.914 -308.088 PRESSAVG: 839000 -15.5743 13.125 11.8272 13.125 4.82662 -5.63068 11.8272 -5.6307 17.9633 GPRESSAVG: 839000 -15.4133 12.9251 11.6542 13.1824 4.83489 -5.56706 12.0195 -5.43607 17.7908 TIMING: 839000 CPU: 2180.88, 0.00257112/step Wall: 2180.88, 0.00257112/step, 6.5428 hours remaining, 210.773438 MB of memory in use. ENERGY: 839000 599.2772 1835.1828 1751.3605 94.4663 -211607.8684 17802.6276 0.0000 0.0000 34470.6076 -155054.3463 298.9470 -189524.9539 -154964.5284 299.9077 -135.1417 -97.8922 559695.8265 2.4052 2.4041 WRITING COORDINATES TO DCD FILE MD.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 -51.6919 -11.3339 75.3798 -11.3331 72.8345 30.2766 75.3792 30.2784 -117.997 GPRESSURE: 840000 -60.9734 -32.0292 136.69 -7.92564 127.13 12.119 79.0053 -19.4448 -64.7725 PRESSAVG: 840000 -15.5232 14.6447 -14.2599 14.6447 15.2217 1.69255 -14.2599 1.69255 -3.14736 GPRESSAVG: 840000 -15.697 14.5468 -13.8234 14.7249 15.3677 1.24694 -14.3001 1.65359 -2.96937 TIMING: 840000 CPU: 2183.47, 0.00259175/step Wall: 2183.47, 0.00259175/step, 6.59456 hours remaining, 210.773438 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: 840000 581.9318 1774.4664 1720.0063 91.1522 -212086.2287 18214.6887 0.0000 0.0000 34504.3349 -155199.6483 299.2395 -189703.9833 -155102.9081 299.8815 -32.2849 0.4613 562028.5872 -1.1496 -1.0996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 840000 LDB: ============= START OF LOAD BALANCING ============== 2187.51 LDB: ============== END OF LOAD BALANCING =============== 2187.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2187.51 LDB: ============= START OF LOAD BALANCING ============== 2187.76 LDB: Largest compute 5841 load 0.020308 is 17.1% of average load 0.118976 LDB: Average compute 0.001339 is 1.1% of average load 0.118976 LDB: TIME 2187.77 LOAD: AVG 0.118976 MAX 0.162285 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.258 MB LDB: TIME 2187.77 LOAD: AVG 0.118976 MAX 0.162285 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.258 MB LDB: TIME 2187.77 LOAD: AVG 0.118976 MAX 0.162285 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2187.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2187.77 PRESSURE: 841000 13.0826 117.446 -14.0354 117.446 -74.6738 -224.215 -14.0358 -224.215 -131.343 GPRESSURE: 841000 -2.44489 103.918 -60.1145 121.934 -20.3804 -334.861 38.5947 -190.866 -74.8339 PRESSAVG: 841000 27.8994 -5.39525 -10.7248 -5.39524 -25.5982 -24.361 -10.7248 -24.361 24.287 GPRESSAVG: 841000 28.1815 -5.26181 -10.928 -5.5218 -25.9555 -24.6619 -11.1027 -24.2741 24.3933 TIMING: 841000 CPU: 2186.05, 0.00257954/step Wall: 2186.05, 0.00257954/step, 6.56279 hours remaining, 212.054688 MB of memory in use. ENERGY: 841000 626.2918 1753.8772 1742.0484 109.4942 -212345.2916 18275.0567 0.0000 0.0000 34493.8869 -155344.6362 299.1489 -189838.5232 -155247.8755 299.5471 -64.3115 -32.5531 561703.3508 8.8627 8.8731 PRESSURE: 842000 -154.392 18.8133 24.5088 18.8135 -55.8634 91.402 24.5079 91.4015 58.5608 GPRESSURE: 842000 -111.818 -24.2227 8.22701 1.51725 -12.5087 46.3548 89.8187 -6.04353 74.6395 PRESSAVG: 842000 20.1643 7.79 8.4891 7.79003 -27.3936 -22.5343 8.48912 -22.5343 19.8323 GPRESSAVG: 842000 20.252 8.04144 8.38989 7.61359 -27.2761 -21.5973 8.9797 -22.8269 19.6677 TIMING: 842000 CPU: 2188.61, 0.00255831/step Wall: 2188.61, 0.00255831/step, 6.50806 hours remaining, 212.054688 MB of memory in use. ENERGY: 842000 633.4576 1776.4626 1720.2355 87.9992 -211808.2791 18110.7585 0.0000 0.0000 34574.1544 -154905.2114 299.8450 -189479.3657 -154814.3232 299.8986 -50.5649 -16.5625 561514.5363 4.2010 4.2145 PRESSURE: 843000 -55.5003 127.874 -242.438 127.874 114.475 -20.3075 -242.437 -20.3073 2.05164 GPRESSURE: 843000 -5.15916 -1.02994 -196.165 176.26 115.485 58.6827 -218.521 -0.616248 41.8706 PRESSAVG: 843000 -3.06611 9.98165 13.0016 9.98165 -4.53232 -16.7645 13.0016 -16.7645 23.8402 GPRESSAVG: 843000 -3.03287 9.3425 13.3232 10.5006 -4.76763 -16.7151 12.6615 -16.6825 24.0523 TIMING: 843000 CPU: 2191.17, 0.00256664/step Wall: 2191.17, 0.00256664/step, 6.52852 hours remaining, 212.054688 MB of memory in use. ENERGY: 843000 601.7696 1731.3552 1730.4956 112.8000 -212236.1082 18366.3280 0.0000 0.0000 34601.1406 -155092.2194 300.0790 -189693.3599 -155002.1875 300.3895 20.3422 50.7323 563603.5653 5.4139 5.4173 PRESSURE: 844000 151.677 -125.042 -98.4614 -125.045 66.693 -86.6598 -98.4616 -86.66 -60.3578 GPRESSURE: 844000 223.562 -165.413 -118.216 -109.819 61.6142 -138.124 -7.18879 -88.4153 -24.0512 PRESSAVG: 844000 -16.7529 -10.8366 -11.0715 -10.8366 -6.75564 -3.92894 -11.0715 -3.92894 1.39705 GPRESSAVG: 844000 -16.821 -10.4304 -11.6196 -11.3192 -6.59701 -4.55746 -11.1506 -3.91911 1.29917 TIMING: 844000 CPU: 2193.73, 0.00255977/step Wall: 2193.73, 0.00255977/step, 6.51035 hours remaining, 212.054688 MB of memory in use. ENERGY: 844000 598.5825 1780.1622 1755.0844 101.3002 -211894.4348 18211.5174 0.0000 0.0000 34434.0265 -155013.7616 298.6297 -189447.7881 -154925.9446 300.0838 52.6709 87.0416 561304.7642 -7.3705 -7.3730 LDB: ============= START OF LOAD BALANCING ============== 2197.76 LDB: ============== END OF LOAD BALANCING =============== 2197.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2197.77 LDB: ============= START OF LOAD BALANCING ============== 2198.02 LDB: Largest compute 5841 load 0.021550 is 18.1% of average load 0.118949 LDB: Average compute 0.001340 is 1.1% of average load 0.118949 LDB: TIME 2198.03 LOAD: AVG 0.118949 MAX 0.161446 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.027 MB LDB: TIME 2198.03 LOAD: AVG 0.118949 MAX 0.161446 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: TIME 2198.03 LOAD: AVG 0.118949 MAX 0.161446 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: ============== END OF LOAD BALANCING =============== 2198.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2198.03 WRITING COORDINATES TO DCD FILE MD.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: 845000 -147.339 36.3892 -57.2603 36.3896 248.522 -113.317 -57.2598 -113.316 216.491 GPRESSURE: 845000 -71.5314 -17.6781 -75.131 36.8381 224.574 -104.313 -65.3684 -83.1656 274.755 PRESSAVG: 845000 1.29247 -36.8384 -18.6468 -36.8384 18.8876 4.61285 -18.6468 4.61286 -8.69975 GPRESSAVG: 845000 1.45215 -36.3586 -18.4642 -36.8378 18.9722 4.94472 -18.6662 4.43211 -8.78488 TIMING: 845000 CPU: 2196.32, 0.00258892/step Wall: 2196.32, 0.00258892/step, 6.58377 hours remaining, 211.617188 MB of memory in use. ENERGY: 845000 596.8915 1736.6695 1726.0771 98.7711 -212663.3173 18455.2639 0.0000 0.0000 34646.0322 -155403.6119 300.4684 -190049.6441 -155312.4561 299.4026 105.8913 142.5991 560353.0890 3.8268 3.8798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 845000 PRESSURE: 846000 254.844 132.388 1.8922 132.388 -93.0816 7.77933 1.89296 7.77774 33.1821 GPRESSURE: 846000 328.193 83.6022 -61.0539 101.362 -90.2165 23.9463 12.8007 22.4504 61.8802 PRESSAVG: 846000 -14.0654 -26.1557 8.36316 -26.1557 25.7414 -31.3022 8.36318 -31.3022 -2.02202 GPRESSAVG: 846000 -14.0885 -26.6744 8.34229 -26.121 25.804 -31.4122 8.38243 -31.1817 -2.11006 TIMING: 846000 CPU: 2198.89, 0.0025654/step Wall: 2198.89, 0.0025654/step, 6.52325 hours remaining, 211.617188 MB of memory in use. ENERGY: 846000 626.0798 1787.9721 1749.5750 105.1097 -212742.0132 18447.4344 0.0000 0.0000 34605.6855 -155420.1568 300.1185 -190025.8423 -155321.6935 298.7750 64.9815 99.9524 560184.8491 3.2180 3.2018 PRESSURE: 847000 46.7894 48.7757 -66.6344 48.7765 22.7247 101.187 -66.6346 101.187 -52.0825 GPRESSURE: 847000 69.0577 95.2134 -64.239 -40.8545 20.0556 -30.6318 -38.8078 220.092 16.5461 PRESSAVG: 847000 1.81839 8.55593 9.06089 8.55596 -10.8456 -26.2515 9.06091 -26.2514 -4.61134 GPRESSAVG: 847000 1.93782 8.50585 9.38454 8.3236 -11.0973 -26.5111 8.61368 -26.351 -4.51529 TIMING: 847000 CPU: 2201.45, 0.00256769/step Wall: 2201.45, 0.00256769/step, 6.52835 hours remaining, 211.617188 MB of memory in use. ENERGY: 847000 605.0150 1788.7998 1725.0694 94.2293 -212465.0928 18238.2761 0.0000 0.0000 34454.4956 -155559.2075 298.8073 -190013.7031 -155468.3312 298.6802 5.8105 35.2198 560857.1726 -4.5462 -4.5583 PRESSURE: 848000 92.8719 13.8261 -40.4201 13.8254 -170.961 137.91 -40.4199 137.911 30.988 GPRESSURE: 848000 56.4904 7.52116 15.08 -3.903 -128.19 116.69 -32.8844 77.9044 120.635 PRESSAVG: 848000 -10.6535 -13.1544 -14.3822 -13.1545 25.8734 -28.4584 -14.3822 -28.4584 -6.408 GPRESSAVG: 848000 -10.7712 -13.194 -14.6473 -12.8612 25.907 -28.2627 -14.2139 -28.562 -6.34067 TIMING: 848000 CPU: 2204.01, 0.00256027/step Wall: 2204.01, 0.00256027/step, 6.50879 hours remaining, 211.617188 MB of memory in use. ENERGY: 848000 630.1162 1766.2168 1737.3200 92.5325 -212478.8417 18206.9928 0.0000 0.0000 34451.8180 -155593.8454 298.7840 -190045.6635 -155496.8782 298.7666 -15.7005 16.3118 560898.5788 2.9373 2.9317 LDB: ============= START OF LOAD BALANCING ============== 2208.05 LDB: ============== END OF LOAD BALANCING =============== 2208.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2208.05 LDB: ============= START OF LOAD BALANCING ============== 2208.31 LDB: Largest compute 5841 load 0.021564 is 18.1% of average load 0.119093 LDB: Average compute 0.001337 is 1.1% of average load 0.119093 LDB: TIME 2208.31 LOAD: AVG 0.119093 MAX 0.16126 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.027 MB LDB: TIME 2208.31 LOAD: AVG 0.119093 MAX 0.16126 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: TIME 2208.31 LOAD: AVG 0.119093 MAX 0.16126 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2208.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2208.32 PRESSURE: 849000 3.79409 -68.5484 23.5988 -68.5482 314.156 -242.427 23.5983 -242.427 74.7701 GPRESSURE: 849000 47.7669 -47.7486 -83.3239 -60.3614 361.413 -261.194 -76.5628 -211.293 95.9019 PRESSAVG: 849000 -10.0123 -6.80511 -23.497 -6.80512 45.905 15.9215 -23.497 15.9215 -19.3396 GPRESSAVG: 849000 -9.57859 -6.7946 -23.3664 -6.91044 46.2414 15.3588 -23.4291 16.1978 -19.6565 TIMING: 849000 CPU: 2206.58, 0.00256914/step Wall: 2206.58, 0.00256914/step, 6.53062 hours remaining, 210.203125 MB of memory in use. ENERGY: 849000 608.7611 1809.1551 1726.3591 97.7667 -212528.3924 18437.8701 0.0000 0.0000 34496.1824 -155352.2981 299.1688 -189848.4804 -155260.1953 298.6302 130.9067 168.3605 560723.2474 5.5177 5.6688 WRITING VELOCITIES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 850000 -305.955 -49.5229 -62.9888 -49.5238 -23.1999 181.239 -62.9889 181.24 63.8681 GPRESSURE: 850000 -293.821 -168.099 -105.157 12.8647 -1.5333 157.837 -26.9844 106.284 140.042 PRESSAVG: 850000 -46.0983 34.002 -5.85375 34.002 18.3638 5.27318 -5.85374 5.27316 16.2011 GPRESSAVG: 850000 -46.1035 33.824 -6.07857 34.242 18.3318 5.49421 -5.41059 5.08196 16.2719 TIMING: 850000 CPU: 2209.15, 0.00256385/step Wall: 2209.15, 0.00256385/step, 6.51646 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: 850000 584.3880 1785.6469 1735.9312 100.9566 -212267.1543 18000.4163 0.0000 0.0000 34601.3599 -155458.4554 300.0809 -190059.8153 -155370.7571 298.9581 -88.4290 -51.7708 560255.9053 -3.8445 -3.8333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 850000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 850000 WRITING COORDINATES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART COORDINATES PRESSURE: 851000 -318.292 20.6585 33.5837 20.6583 -51.07 27.1182 33.5817 27.1195 -160.192 GPRESSURE: 851000 -271.255 129.107 26.7967 -23.9421 -43.7079 -4.43363 72.946 5.29168 -108.786 PRESSAVG: 851000 -2.28636 19.2607 9.33899 19.2607 -16.9333 9.51723 9.33899 9.51724 7.09042 GPRESSAVG: 851000 -2.16111 19.0256 9.6047 19.531 -17.0724 9.52584 8.83532 9.74571 7.26191 TIMING: 851000 CPU: 2211.8, 0.00265669/step Wall: 2211.8, 0.00265669/step, 6.75169 hours remaining, 210.203125 MB of memory in use. ENERGY: 851000 607.6276 1777.2099 1753.6967 98.5068 -212196.1788 17948.1676 0.0000 0.0000 34447.7000 -155563.2702 298.7483 -190010.9702 -155469.8681 298.8812 -176.5180 -141.2496 561727.3176 -4.0431 -3.9905 PRESSURE: 852000 -226.426 99.9197 -45.0507 99.9208 88.0174 83.8591 -45.0486 83.8586 -220.014 GPRESSURE: 852000 -175.775 85.0844 -58.2565 79.3219 124.703 53.6538 -19.1779 78.8882 -204.342 PRESSAVG: 852000 0.672734 -3.86201 4.7147 -3.86203 6.65885 -19.025 4.71473 -19.025 4.18658 GPRESSAVG: 852000 0.411849 -3.77048 4.641 -4.18577 6.80179 -19.0934 4.82974 -19.2566 4.1068 TIMING: 852000 CPU: 2214.37, 0.00257146/step Wall: 2214.37, 0.00257146/step, 6.53437 hours remaining, 210.203125 MB of memory in use. ENERGY: 852000 563.6416 1746.9300 1736.1995 101.0968 -211780.5928 17989.8038 0.0000 0.0000 34152.7993 -155490.1218 296.1908 -189642.9211 -155394.9419 298.7767 -119.4743 -85.1380 563630.0426 3.8394 3.7735 LDB: ============= START OF LOAD BALANCING ============== 2218.41 LDB: ============== END OF LOAD BALANCING =============== 2218.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2218.42 LDB: ============= START OF LOAD BALANCING ============== 2218.67 LDB: Largest compute 5841 load 0.021968 is 18.5% of average load 0.118935 LDB: Average compute 0.001335 is 1.1% of average load 0.118935 LDB: TIME 2218.68 LOAD: AVG 0.118935 MAX 0.162805 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 2218.68 LOAD: AVG 0.118935 MAX 0.162804 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 2218.68 LOAD: AVG 0.118935 MAX 0.162804 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: ============== END OF LOAD BALANCING =============== 2218.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2218.68 PRESSURE: 853000 -133.389 26.8305 -33.249 26.8292 -96.4016 8.16206 -33.2483 8.16251 15.8898 GPRESSURE: 853000 -38.3873 27.6665 60.622 16.2394 -30.8798 8.86151 -96.2281 48.9559 -36.7786 PRESSAVG: 853000 -22.0651 15.4916 6.91859 15.4916 31.8094 -36.3631 6.91859 -36.3632 -7.62042 GPRESSAVG: 853000 -21.9093 15.4357 6.70457 15.186 31.996 -36.2741 7.01178 -36.3769 -7.85809 TIMING: 853000 CPU: 2216.96, 0.00258288/step Wall: 2216.96, 0.00258288/step, 6.56268 hours remaining, 210.714844 MB of memory in use. ENERGY: 853000 599.8161 1763.9711 1744.5850 110.9158 -212486.6103 18258.9907 0.0000 0.0000 34412.4237 -155595.9080 298.4424 -190008.3316 -155505.8551 298.2446 -71.3001 -35.3486 559868.1709 0.7080 0.7429 PRESSURE: 854000 -114.442 116.658 53.0434 116.658 235.671 -140.789 53.0432 -140.789 93.8591 GPRESSURE: 854000 -59.1269 95.0603 160.137 162.163 292.012 -116.635 -5.76438 -164.91 95.314 PRESSAVG: 854000 -47.5307 33.0372 16.5571 33.0372 16.0781 23.0128 16.5572 23.0128 30.0612 GPRESSAVG: 854000 -47.5305 33.0682 16.4504 33.1629 15.8338 22.7697 16.3697 23.2214 30.2533 TIMING: 854000 CPU: 2219.52, 0.00256057/step Wall: 2219.52, 0.00256057/step, 6.50526 hours remaining, 210.917969 MB of memory in use. ENERGY: 854000 568.9856 1816.2023 1734.7176 98.5284 -212724.9096 18354.3043 0.0000 0.0000 34623.2255 -155528.9458 300.2706 -190152.1713 -155432.6781 298.4662 71.6958 109.3996 559831.6141 -0.4638 -0.4811 PRESSURE: 855000 -63.8349 -32.1682 137.859 -32.1684 -78.8388 -73.8677 137.858 -73.8673 -154.04 GPRESSURE: 855000 -12.1281 -87.5895 152.506 92.8446 -50.7331 -11.9281 96.8263 -83.1195 -118.833 PRESSAVG: 855000 -6.66338 19.908 -3.43611 19.908 19.1524 6.60184 -3.43612 6.60184 -3.46135 GPRESSAVG: 855000 -6.56988 20.297 -3.40473 19.8785 19.1602 6.51622 -3.76072 6.54903 -3.45591 TIMING: 855000 CPU: 2222.08, 0.00256156/step Wall: 2222.08, 0.00256156/step, 6.50706 hours remaining, 210.917969 MB of memory in use. ENERGY: 855000 639.6184 1845.4958 1723.7433 97.0732 -212108.4150 17956.7079 0.0000 0.0000 34697.9695 -155147.8069 300.9188 -189845.7764 -155048.2540 299.3236 -98.9046 -60.5648 561272.2927 3.0092 3.0448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 855000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 855000 WRITING COORDINATES TO RESTART FILE AT STEP 855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 856000 151.637 -174.416 -57.0331 -174.415 -180.479 -120.613 -57.0318 -120.612 74.3409 GPRESSURE: 856000 138.811 -156.125 -108.681 -212.284 -111.93 -2.83636 -45.4091 -142.914 116.153 PRESSAVG: 856000 4.54885 15.6288 -24.5782 15.6288 2.02846 2.82689 -24.5782 2.82689 -24.0159 GPRESSAVG: 856000 4.5709 15.4227 -24.7156 15.6983 2.10862 2.46884 -24.0951 3.37809 -23.8781 TIMING: 856000 CPU: 2224.67, 0.0025865/step Wall: 2224.67, 0.0025865/step, 6.56972 hours remaining, 211.042969 MB of memory in use. ENERGY: 856000 566.4951 1726.0995 1744.1450 100.0735 -212231.2368 18144.8244 0.0000 0.0000 34769.5738 -155180.0255 301.5398 -189949.5993 -155091.7379 299.6746 15.1663 47.6780 561419.6579 -5.8129 -5.7329 LDB: ============= START OF LOAD BALANCING ============== 2228.7 LDB: ============== END OF LOAD BALANCING =============== 2228.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2228.7 LDB: ============= START OF LOAD BALANCING ============== 2228.96 LDB: Largest compute 5841 load 0.019660 is 16.5% of average load 0.118906 LDB: Average compute 0.001340 is 1.1% of average load 0.118906 LDB: TIME 2228.96 LOAD: AVG 0.118906 MAX 0.162135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 2228.96 LOAD: AVG 0.118906 MAX 0.162135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.996 MB LDB: TIME 2228.96 LOAD: AVG 0.118906 MAX 0.162135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2228.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2228.97 PRESSURE: 857000 64.4657 68.3991 87.8033 68.3993 -89.268 71.263 87.8037 71.2625 -51.9881 GPRESSURE: 857000 100.117 -7.0509 74.9056 129.135 -84.5229 75.0326 56.0488 102.022 26.2236 PRESSAVG: 857000 -15.6445 6.9509 5.33986 6.9509 -8.03316 23.4227 5.33985 23.4226 18.4389 GPRESSAVG: 857000 -15.2783 6.9401 5.30306 7.05395 -7.91967 23.6898 5.51767 23.2947 18.3379 TIMING: 857000 CPU: 2227.24, 0.00257814/step Wall: 2227.24, 0.00257814/step, 6.54777 hours remaining, 211.035156 MB of memory in use. ENERGY: 857000 593.2065 1783.1386 1746.2309 105.8582 -212621.1258 18367.7919 0.0000 0.0000 34527.1873 -155497.7123 299.4377 -190024.8997 -155400.3016 298.9966 -25.5968 13.9394 561886.8489 -1.7462 -1.6200 PRESSURE: 858000 -292.147 -41.3374 -99.6857 -41.3371 -82.2131 102.426 -99.6848 102.426 40.7622 GPRESSURE: 858000 -223.102 -56.0879 -26.8863 8.54091 -61.277 63.5491 -119.355 177.954 54.9514 PRESSAVG: 858000 -13.6105 17.206 -6.35627 17.206 -0.768865 -10.0407 -6.35628 -10.0407 14.145 GPRESSAVG: 858000 -13.7 17.1321 -6.22723 17.0798 -0.643528 -10.1414 -6.45921 -9.63116 14.1309 TIMING: 858000 CPU: 2229.81, 0.00256202/step Wall: 2229.81, 0.00256202/step, 6.5061 hours remaining, 211.035156 MB of memory in use. ENERGY: 858000 604.3447 1753.5789 1739.8924 106.8470 -212666.2159 18250.9921 0.0000 0.0000 34364.0241 -155846.5366 298.0226 -190210.5608 -155759.0804 298.6044 -111.1993 -76.4760 561902.6084 -0.0781 -0.0709 PRESSURE: 859000 230.069 119.465 -82.1124 119.464 200.323 -128.064 -82.1122 -128.064 219.001 GPRESSURE: 859000 247.243 154.696 -129.434 157.887 268.625 -89.6481 -34.4809 -44.7515 233.879 PRESSAVG: 859000 -1.21304 -14.197 -6.84893 -14.197 -6.7439 4.12472 -6.84889 4.12474 7.74601 GPRESSAVG: 859000 -1.14032 -13.9102 -7.38488 -14.2056 -6.91159 4.165 -6.48756 3.24654 7.5864 TIMING: 859000 CPU: 2232.38, 0.00257054/step Wall: 2232.38, 0.00257054/step, 6.52702 hours remaining, 211.035156 MB of memory in use. ENERGY: 859000 571.6166 1780.3657 1768.4701 119.7789 -212851.3213 18694.2326 0.0000 0.0000 34282.1387 -155634.7187 297.3125 -189916.8573 -155538.6826 297.8145 216.4643 249.9155 562393.6593 -0.0703 -0.1552 PRESSURE: 860000 42.1346 -39.964 194.761 -39.9634 -141.203 59.1969 194.763 59.1977 203.557 GPRESSURE: 860000 73.1081 -107.284 62.6031 -50.5408 -88.2201 77.2409 242.435 130.686 233.66 PRESSAVG: 860000 26.9984 41.3979 -29.1769 41.3979 -39.1865 29.6849 -29.1769 29.6849 14.0891 GPRESSAVG: 860000 27.174 41.1491 -28.8276 41.7873 -39.4995 29.5258 -29.4898 30.3749 14.3136 TIMING: 860000 CPU: 2234.95, 0.0025703/step Wall: 2234.95, 0.0025703/step, 6.52572 hours remaining, 211.035156 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: 860000 592.4289 1798.5927 1707.1227 96.5858 -212273.3148 18175.9611 0.0000 0.0000 34643.3101 -155259.3135 300.4448 -189902.6236 -155158.0801 299.1914 34.8295 72.8493 560573.2165 0.6337 0.6627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 860000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 2239.01 LDB: ============== END OF LOAD BALANCING =============== 2239.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2239.01 LDB: ============= START OF LOAD BALANCING ============== 2239.27 LDB: Largest compute 5841 load 0.019563 is 16.4% of average load 0.119012 LDB: Average compute 0.001343 is 1.1% of average load 0.119012 LDB: TIME 2239.27 LOAD: AVG 0.119012 MAX 0.161412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.828 MB LDB: TIME 2239.27 LOAD: AVG 0.119012 MAX 0.161412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.828 MB LDB: TIME 2239.27 LOAD: AVG 0.119012 MAX 0.161412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2239.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2239.28 PRESSURE: 861000 -14.4524 -76.8694 -110.952 -76.8696 -129.655 -52.3385 -110.953 -52.3392 -30.5621 GPRESSURE: 861000 -30.037 -49.2536 -164.992 -41.6557 -48.0971 -117.2 -117.518 -10.5359 5.91325 PRESSAVG: 861000 -23.2888 -2.19405 -2.38552 -2.19405 8.95001 30.9723 -2.38554 30.9722 25.4195 GPRESSAVG: 861000 -23.4849 -2.44719 -2.11442 -2.4728 8.86204 30.7144 -2.63208 30.5764 25.389 TIMING: 861000 CPU: 2237.55, 0.00260626/step Wall: 2237.55, 0.00260626/step, 6.61628 hours remaining, 211.785156 MB of memory in use. ENERGY: 861000 557.9137 1777.1865 1716.7941 107.9755 -212572.8165 18255.3738 0.0000 0.0000 34679.2435 -155478.3294 300.7564 -190157.5729 -155391.3336 299.3194 -58.2233 -24.0736 561506.0901 3.6936 3.5887 PRESSURE: 862000 -169.885 -148.974 -67.0992 -148.974 -154.427 -50.3281 -67.0988 -50.33 167.58 GPRESSURE: 862000 -104.786 -243.655 -99.8283 -115.921 -149.296 -33.8634 -108.354 -7.38509 195.993 PRESSAVG: 862000 32.1365 0.607246 -29.6416 0.607244 -35.3806 3.01233 -29.6416 3.01235 -7.11274 GPRESSAVG: 862000 31.9952 0.417036 -29.7554 0.67287 -35.2055 3.08675 -29.598 3.07705 -7.06487 TIMING: 862000 CPU: 2240.12, 0.00257053/step Wall: 2240.12, 0.00257053/step, 6.52486 hours remaining, 211.988281 MB of memory in use. ENERGY: 862000 607.2839 1734.2419 1717.8645 107.8107 -212130.0355 18182.7871 0.0000 0.0000 34305.2550 -155474.7923 297.5130 -189780.0474 -155384.4896 298.7100 -52.2440 -19.3631 561788.3696 -3.4523 -3.4251 PRESSURE: 863000 63.8206 11.7768 -93.9672 11.7782 236.132 149.896 -93.9666 149.896 211.741 GPRESSURE: 863000 59.6028 -51.4525 -140.775 -7.14772 255.96 129.877 -76.6818 174.287 276.565 PRESSAVG: 863000 1.71737 18.7727 0.189663 18.7727 42.2281 1.69199 0.189651 1.69198 -51.8289 GPRESSAVG: 863000 1.48561 18.9377 0.268314 18.7768 42.2591 1.52139 0.295549 1.56994 -51.8866 TIMING: 863000 CPU: 2242.69, 0.00257029/step Wall: 2242.69, 0.00257029/step, 6.52355 hours remaining, 211.988281 MB of memory in use. ENERGY: 863000 599.5644 1786.4250 1710.3604 98.3725 -212432.0609 18364.2001 0.0000 0.0000 34640.5931 -155232.5454 300.4212 -189873.1385 -155137.9814 299.2057 170.5646 197.3760 560980.4446 -2.6278 -2.7140 PRESSURE: 864000 -152.168 -11.1113 121.924 -11.1117 23.4043 -23.429 121.923 -23.4282 58.3006 GPRESSURE: 864000 -79.0067 8.90589 128.555 -26.2234 58.4854 -47.505 133.751 -83.0528 43.6516 PRESSAVG: 864000 -17.1594 -19.9805 4.92347 -19.9805 26.9363 -7.76906 4.92343 -7.76909 -5.67049 GPRESSAVG: 864000 -17.061 -20.2004 4.56946 -20.2303 26.8855 -7.7873 5.19447 -7.73262 -5.79041 TIMING: 864000 CPU: 2245.27, 0.00257067/step Wall: 2245.27, 0.00257067/step, 6.52378 hours remaining, 211.988281 MB of memory in use. ENERGY: 864000 639.5983 1766.7788 1753.1305 99.0717 -212401.9933 18291.2874 0.0000 0.0000 34843.3783 -155008.7483 302.1798 -189852.1266 -154921.7319 299.8505 -23.4876 7.7101 561466.8521 1.3688 1.3447 LDB: ============= START OF LOAD BALANCING ============== 2249.3 LDB: ============== END OF LOAD BALANCING =============== 2249.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2249.3 LDB: ============= START OF LOAD BALANCING ============== 2249.56 LDB: Largest compute 5841 load 0.019293 is 16.2% of average load 0.119091 LDB: Average compute 0.001341 is 1.1% of average load 0.119091 LDB: TIME 2249.56 LOAD: AVG 0.119091 MAX 0.1626 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.816 MB LDB: TIME 2249.56 LOAD: AVG 0.119091 MAX 0.1626 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.02 MB LDB: TIME 2249.57 LOAD: AVG 0.119091 MAX 0.1626 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.02 MB LDB: ============== END OF LOAD BALANCING =============== 2249.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2249.57 PRESSURE: 865000 138.448 -94.5913 14.1435 -94.5918 15.8443 -4.4228 14.1432 -4.42436 219.103 GPRESSURE: 865000 183.585 -39.2096 -99.018 -79.5763 61.6886 54.4256 25.3999 -61.7821 229.007 PRESSAVG: 865000 17.4839 1.38467 0.432869 1.38464 -27.7612 10.7701 0.432885 10.7701 20.4431 GPRESSAVG: 865000 17.5329 1.80531 0.588934 1.02854 -27.8469 10.7333 0.353958 11.0812 20.7889 TIMING: 865000 CPU: 2247.84, 0.00257818/step Wall: 2247.84, 0.00257818/step, 6.54213 hours remaining, 211.605469 MB of memory in use. ENERGY: 865000 615.5844 1758.6493 1737.9119 98.7641 -212158.6534 18242.9246 0.0000 0.0000 34526.9175 -155177.9015 299.4353 -189704.8190 -155092.6985 300.5830 124.4649 158.0935 559476.8891 3.3886 3.4916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 865000 WRITING COORDINATES TO DCD FILE MD.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: 866000 133.589 -46.3247 96.3354 -46.3245 3.77448 -72.167 96.3357 -72.1674 52.384 GPRESSURE: 866000 159.288 -51.9988 77.963 -78.5929 23.7728 -30.1416 178.058 -151.539 101.535 PRESSAVG: 866000 14.5109 8.76438 -7.32247 8.76439 -8.79161 2.77823 -7.32249 2.77821 -16.358 GPRESSAVG: 866000 14.4109 8.63706 -7.41526 8.83942 -8.74693 3.27671 -7.14382 2.48752 -16.4157 TIMING: 866000 CPU: 2252.26, 0.00441988/step Wall: 2252.26, 0.00441988/step, 11.2142 hours remaining, 211.605469 MB of memory in use. ENERGY: 866000 603.2915 1814.5882 1742.9908 107.0388 -212973.7195 18480.7426 0.0000 0.0000 34460.4711 -155764.5965 298.8591 -190225.0676 -155678.1804 298.5357 63.2492 94.8652 560213.6989 -3.5462 -3.5839 PRESSURE: 867000 14.3913 -266.904 30.3896 -266.906 -133.46 57.461 30.3884 57.4606 -64.9649 GPRESSURE: 867000 79.2116 -362.687 86.6305 -208.844 -96.5592 -27.7726 -97.5643 76.1667 -69.4586 PRESSAVG: 867000 1.26829 24.8802 29.035 24.8802 8.76732 -29.9589 29.0351 -29.9589 -24.1885 GPRESSAVG: 867000 1.39128 24.5015 29.3032 24.8928 8.6594 -30.5619 28.4314 -29.8104 -24.0804 TIMING: 867000 CPU: 2254.83, 0.00256197/step Wall: 2254.83, 0.00256197/step, 6.49957 hours remaining, 211.605469 MB of memory in use. ENERGY: 867000 592.2044 1771.4158 1761.5781 100.5095 -212394.0691 18344.7297 0.0000 0.0000 34267.4009 -155556.2307 297.1847 -189823.6315 -155466.1132 298.4514 -61.3446 -28.9354 561976.1923 -4.7176 -4.6766 PRESSURE: 868000 -39.2279 -105.12 -7.33381 -105.12 131.56 -42.3276 -7.33424 -42.328 119.422 GPRESSURE: 868000 15.1212 -96.796 6.21814 -13.7238 153.639 -5.21521 28.7293 -149.91 125.085 PRESSAVG: 868000 -5.52022 -9.56441 -5.49939 -9.56439 19.8085 -3.93844 -5.49938 -3.93837 -20.5579 GPRESSAVG: 868000 -5.40258 -10.0564 -5.76537 -9.07684 20.0269 -3.97598 -5.53772 -4.18683 -21.0083 TIMING: 868000 CPU: 2257.39, 0.00256871/step Wall: 2257.39, 0.00256871/step, 6.51596 hours remaining, 211.605469 MB of memory in use. ENERGY: 868000 638.3347 1759.3454 1732.0838 111.7632 -212588.9062 18354.5089 0.0000 0.0000 34495.5245 -155497.3458 299.1631 -189992.8703 -155412.4077 298.1333 70.5848 97.9482 561457.9491 -2.0899 -2.1280 LDB: ============= START OF LOAD BALANCING ============== 2261.43 LDB: ============== END OF LOAD BALANCING =============== 2261.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2261.44 LDB: ============= START OF LOAD BALANCING ============== 2261.69 LDB: Largest compute 5841 load 0.020478 is 17.2% of average load 0.119003 LDB: Average compute 0.001341 is 1.1% of average load 0.119003 LDB: TIME 2261.7 LOAD: AVG 0.119003 MAX 0.162028 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.086 MB LDB: TIME 2261.7 LOAD: AVG 0.119003 MAX 0.162028 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.086 MB LDB: TIME 2261.7 LOAD: AVG 0.119003 MAX 0.162028 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.086 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2261.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2261.7 PRESSURE: 869000 50.4418 25.203 -56.973 25.2045 40.3914 -30.9942 -56.9731 -30.9946 1.68116 GPRESSURE: 869000 103.928 125.837 -93.7986 -62.7348 49.7406 -67.6903 -104.482 45.3949 44.9173 PRESSAVG: 869000 -4.85976 -8.82713 5.5173 -8.82719 4.06296 -8.64699 5.51731 -8.64699 -3.7027 GPRESSAVG: 869000 -4.79546 -7.86678 5.99829 -9.73595 3.83424 -8.89021 5.62205 -8.16409 -3.53771 TIMING: 869000 CPU: 2259.98, 0.00258122/step Wall: 2259.98, 0.00258122/step, 6.54697 hours remaining, 211.085938 MB of memory in use. ENERGY: 869000 623.5091 1764.5474 1716.2521 115.3709 -212448.2439 18269.5997 0.0000 0.0000 34498.1249 -155460.8399 299.1856 -189958.9648 -155364.1854 298.9851 30.8381 66.1954 560350.8202 -1.4998 -1.4996 WRITING VELOCITIES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 870000 WRITING COORDINATES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART COORDINATES PRESSURE: 870000 -80.778 46.5112 -29.0844 46.5116 -291.104 -127.614 -29.0856 -127.613 -139.769 GPRESSURE: 870000 -38.3719 -33.0983 30.0732 78.6698 -270.406 -166.147 -16.5926 -120.735 -103.757 PRESSAVG: 870000 31.2078 34.6302 20.9712 34.6303 -47.987 9.07593 20.9712 9.07592 0.689857 GPRESSAVG: 870000 31.213 34.1443 20.9881 35.1358 -47.6853 9.15636 20.9651 8.82028 0.543191 TIMING: 870000 CPU: 2262.57, 0.00259401/step Wall: 2262.57, 0.00259401/step, 6.5787 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: 870000 597.2510 1785.8007 1727.8347 100.3608 -212064.7730 17886.2966 0.0000 0.0000 34517.2537 -155449.9754 299.3515 -189967.2291 -155357.3631 299.4289 -170.5504 -137.5116 562268.4314 -5.3631 -5.3097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 870000 PRESSURE: 871000 274.878 202.606 -10.8195 202.606 416.069 -62.9591 -10.82 -62.9592 159.607 GPRESSURE: 871000 295.458 163.43 -38.3578 246.421 421.973 -69.4697 40.7939 -162.358 227.885 PRESSAVG: 871000 22.9732 23.2152 -13.1491 23.2153 -33.6596 4.10439 -13.1491 4.10435 28.2988 GPRESSAVG: 871000 22.8414 23.2431 -13.5344 23.3238 -33.7842 4.32094 -13.0408 3.89488 28.4186 TIMING: 871000 CPU: 2265.15, 0.00258532/step Wall: 2265.15, 0.00258532/step, 6.55594 hours remaining, 211.214844 MB of memory in use. ENERGY: 871000 594.7515 1757.9370 1738.6889 105.8492 -212660.6776 18731.2947 0.0000 0.0000 34509.5213 -155222.6351 299.2845 -189732.1563 -155134.0593 299.9252 283.5180 315.1053 559692.1164 5.8708 5.8253 PRESSURE: 872000 -48.9269 -86.6319 65.2481 -86.6315 -37.597 52.6137 65.2491 52.6137 -46.5883 GPRESSURE: 872000 -27.22 -68.6158 40.8408 -100.363 -50.5001 -6.38257 45.9006 113.109 48.25 PRESSAVG: 872000 7.15738 -16.616 -10.6382 -16.616 -2.69008 20.4082 -10.6382 20.4082 0.897056 GPRESSAVG: 872000 6.99401 -16.6977 -10.4066 -16.6354 -2.55942 20.5482 -10.7635 20.4156 0.683952 TIMING: 872000 CPU: 2267.73, 0.00257667/step Wall: 2267.73, 0.00257667/step, 6.53329 hours remaining, 211.214844 MB of memory in use. ENERGY: 872000 623.1146 1734.1020 1767.8636 98.5871 -212565.5828 18170.6373 0.0000 0.0000 34404.0690 -155767.2092 298.3699 -190171.2783 -155675.7448 299.1779 -44.3707 -9.8234 562158.5510 1.7881 1.7062 LDB: ============= START OF LOAD BALANCING ============== 2271.77 LDB: ============== END OF LOAD BALANCING =============== 2271.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2271.77 LDB: ============= START OF LOAD BALANCING ============== 2272.03 LDB: Largest compute 5841 load 0.018615 is 15.7% of average load 0.118908 LDB: Average compute 0.001330 is 1.1% of average load 0.118908 LDB: TIME 2272.03 LOAD: AVG 0.118908 MAX 0.162851 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.5 MB LDB: TIME 2272.03 LOAD: AVG 0.118908 MAX 0.162851 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.699 MB LDB: TIME 2272.03 LOAD: AVG 0.118908 MAX 0.162851 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.699 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2272.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2272.04 PRESSURE: 873000 57.4929 -182.477 53.7027 -182.476 187.608 78.0713 53.7027 78.0702 -25.2416 GPRESSURE: 873000 131.664 -196.154 0.989745 -201.516 232.114 59.7119 78.2214 37.6829 -49.3422 PRESSAVG: 873000 -19.2861 10.2075 9.19986 10.2076 18.7752 5.65389 9.19987 5.6539 1.65265 GPRESSAVG: 873000 -19.1372 10.097 9.01803 10.5962 18.4726 5.20883 9.34727 5.82562 1.63359 TIMING: 873000 CPU: 2270.31, 0.00257769/step Wall: 2270.31, 0.00257769/step, 6.53516 hours remaining, 211.605469 MB of memory in use. ENERGY: 873000 573.8486 1750.8321 1747.0317 107.2856 -212319.9271 18371.8202 0.0000 0.0000 34284.5292 -155484.5797 297.3332 -189769.1089 -155394.3348 298.1631 73.2865 104.8122 561767.8121 0.3806 0.3230 PRESSURE: 874000 -108.861 -17.5944 -62.25 -17.5938 -382.628 7.99268 -62.2499 7.99314 -177.89 GPRESSURE: 874000 -118.411 46.9535 36.6893 -47.5562 -320.297 -25.3516 -118.822 44.4297 -141.797 PRESSAVG: 874000 -16.3749 -8.74081 23.7115 -8.74075 -11.2533 16.0329 23.7115 16.0328 51.4067 GPRESSAVG: 874000 -16.4291 -8.20784 24.1306 -9.29666 -11.1028 16.0574 23.6066 15.8094 51.459 TIMING: 874000 CPU: 2272.88, 0.00256935/step Wall: 2272.88, 0.00256935/step, 6.51331 hours remaining, 211.605469 MB of memory in use. ENERGY: 874000 574.2324 1762.6548 1734.9728 95.8128 -212315.1489 18059.1321 0.0000 0.0000 34690.1536 -155398.1903 300.8510 -190088.3439 -155299.2553 298.6847 -223.1261 -193.5016 563736.7751 7.9261 7.9757 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 875000 WRITING COORDINATES TO RESTART FILE AT STEP 875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 875000 175.456 -154.608 20.1955 -154.609 25.1538 209.725 20.1962 209.725 94.7081 GPRESSURE: 875000 263.476 -197.886 94.901 -90.9122 -13.7436 222.203 8.01958 216.708 147.705 PRESSAVG: 875000 20.7635 -17.7003 8.54857 -17.7003 -47.1214 -19.2307 8.54857 -19.2308 30.2287 GPRESSAVG: 875000 21.0474 -17.7453 8.28183 -17.6061 -47.3851 -18.8319 8.79807 -19.2426 29.926 TIMING: 875000 CPU: 2275.46, 0.00258503/step Wall: 2275.46, 0.00258503/step, 6.55232 hours remaining, 211.605469 MB of memory in use. ENERGY: 875000 604.8097 1799.6872 1766.5920 102.9910 -212259.1871 18236.4693 0.0000 0.0000 34526.2383 -155222.3996 299.4294 -189748.6379 -155131.0897 299.2152 98.4394 132.4793 560189.3716 1.2903 1.1961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 875000 PRESSURE: 876000 -100.786 -4.33001 75.098 -4.3308 326.412 22.8627 75.0985 22.8629 237.291 GPRESSURE: 876000 -33.2904 24.0003 -1.04053 -7.41675 335.082 9.79324 139.282 4.51238 253.583 PRESSAVG: 876000 -14.6921 6.53755 32.0752 6.53756 3.96044 -4.41663 32.0752 -4.41665 9.29005 GPRESSAVG: 876000 -14.7879 6.59407 32.2079 6.97871 3.76869 -4.54052 32.0615 -4.18397 9.35257 TIMING: 876000 CPU: 2278.04, 0.00257264/step Wall: 2278.04, 0.00257264/step, 6.52021 hours remaining, 211.605469 MB of memory in use. ENERGY: 876000 580.4657 1851.0064 1750.3471 99.1447 -212359.8630 18410.2539 0.0000 0.0000 34445.6163 -155223.0290 298.7302 -189668.6453 -155134.1074 299.8986 154.3058 185.1250 560296.8435 -0.4805 -0.5555 LDB: ============= START OF LOAD BALANCING ============== 2282.07 LDB: ============== END OF LOAD BALANCING =============== 2282.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2282.07 LDB: ============= START OF LOAD BALANCING ============== 2282.33 LDB: Largest compute 5841 load 0.019703 is 16.6% of average load 0.118982 LDB: Average compute 0.001341 is 1.1% of average load 0.118982 LDB: TIME 2282.34 LOAD: AVG 0.118982 MAX 0.165371 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.062 MB LDB: TIME 2282.34 LOAD: AVG 0.118982 MAX 0.165371 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.062 MB LDB: TIME 2282.34 LOAD: AVG 0.118982 MAX 0.165371 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2282.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2282.34 PRESSURE: 877000 -220.098 -220.786 3.38059 -220.788 24.326 -17.1657 3.37919 -17.1648 -187.848 GPRESSURE: 877000 -125.979 -294.83 -32.8382 -168.529 57.9884 -5.90759 5.35232 -49.5409 -226.861 PRESSAVG: 877000 4.7131 -10.1847 15.1401 -10.1847 10.6379 -20.2748 15.1401 -20.2748 -12.3578 GPRESSAVG: 877000 4.6955 -9.96608 14.6962 -10.5309 10.6956 -20.9437 15.1119 -19.9174 -12.507 TIMING: 877000 CPU: 2280.62, 0.00258314/step Wall: 2280.62, 0.00258314/step, 6.54612 hours remaining, 210.574219 MB of memory in use. ENERGY: 877000 608.9278 1761.2595 1778.0117 115.7703 -211991.7753 18114.3392 0.0000 0.0000 34565.3482 -155048.1186 299.7686 -189613.4668 -154952.0865 300.2682 -127.8734 -98.2839 563589.5844 0.9977 0.9614 PRESSURE: 878000 -140.283 133.741 18.9772 133.74 24.8189 -0.527294 18.9759 -0.525476 -246.955 GPRESSURE: 878000 -90.0267 97.0863 41.639 155.611 -24.7735 -48.2812 19.1725 -17.0804 -145.818 PRESSAVG: 878000 -13.437 0.618784 6.2857 0.618771 27.2122 14.0869 6.2857 14.0869 -4.16381 GPRESSAVG: 878000 -13.7054 0.893745 6.57471 0.366412 27.3965 14.4602 6.56909 13.8754 -3.93378 TIMING: 878000 CPU: 2283.19, 0.00257222/step Wall: 2283.19, 0.00257222/step, 6.51772 hours remaining, 210.574219 MB of memory in use. ENERGY: 878000 598.0040 1744.4185 1746.7312 92.8549 -211922.6032 18030.4625 0.0000 0.0000 34450.6141 -155259.5179 298.7736 -189710.1320 -155161.4953 299.7958 -120.8063 -86.8727 562769.0712 3.2038 3.2524 PRESSURE: 879000 191.823 -133.348 39.286 -133.348 38.091 0.181501 39.2855 0.183449 -61.9989 GPRESSURE: 879000 182.445 -89.4149 -20.0985 -61.7512 73.4356 69.8725 52.3329 33.6454 3.378 PRESSAVG: 879000 53.3776 -12.516 10.2008 -12.516 1.99938 8.97921 10.2008 8.97922 -60.3729 GPRESSAVG: 879000 53.5286 -12.9975 10.0466 -12.4435 2.08176 8.48911 10.4715 9.37293 -60.5587 TIMING: 879000 CPU: 2285.76, 0.00256728/step Wall: 2285.76, 0.00256728/step, 6.50449 hours remaining, 210.574219 MB of memory in use. ENERGY: 879000 621.1266 1752.0799 1761.4151 98.2955 -212558.2431 18521.6742 0.0000 0.0000 34430.0300 -155373.6217 298.5951 -189803.6517 -155280.5778 298.8929 55.9717 86.4195 562261.3202 -1.6653 -1.6495 WRITING VELOCITIES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 880000 WRITING COORDINATES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 880000 -27.8138 -58.0124 -47.3008 -58.0126 -89.0898 58.0352 -47.3013 58.0358 -322.416 GPRESSURE: 880000 -26.0329 -45.4605 -46.2853 -24.9397 -59.6211 -6.06739 -93.1258 62.1968 -260.49 PRESSAVG: 880000 -2.11713 -11.2812 9.02212 -11.2812 -9.1381 23.0843 9.02208 23.0843 17.6879 GPRESSAVG: 880000 -2.30438 -11.4305 8.80226 -11.4225 -9.03792 23.2044 8.77122 23.0438 18.0033 TIMING: 880000 CPU: 2288.48, 0.00272026/step Wall: 2288.48, 0.00272026/step, 6.89134 hours remaining, 210.574219 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: 880000 614.1955 1770.7633 1759.6718 105.9817 -211926.6932 17943.0515 0.0000 0.0000 34665.2745 -155067.7549 300.6352 -189733.0294 -154968.0538 299.5218 -146.4399 -115.3814 560885.0919 2.1442 2.2203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 880000 LDB: ============= START OF LOAD BALANCING ============== 2292.52 LDB: ============== END OF LOAD BALANCING =============== 2292.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2292.52 LDB: ============= START OF LOAD BALANCING ============== 2292.78 LDB: Largest compute 5797 load 0.017557 is 14.7% of average load 0.119050 LDB: Average compute 0.001338 is 1.1% of average load 0.119050 LDB: TIME 2292.78 LOAD: AVG 0.11905 MAX 0.165037 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.859 MB LDB: TIME 2292.78 LOAD: AVG 0.11905 MAX 0.165037 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: TIME 2292.78 LOAD: AVG 0.11905 MAX 0.165037 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: ============== END OF LOAD BALANCING =============== 2292.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2292.79 PRESSURE: 881000 -115.382 -139.408 119.368 -139.409 -1.4128 166.767 119.369 166.766 -39.7458 GPRESSURE: 881000 -84.3582 -98.2994 122.641 -189.668 50.266 141.801 103.806 49.9087 -20.6909 PRESSAVG: 881000 3.16966 35.5536 8.10129 35.5536 26.8284 -12.1278 8.10132 -12.1278 -33.9043 GPRESSAVG: 881000 3.32387 35.4217 8.1715 35.7975 26.8347 -12.0022 8.60844 -12.5663 -34.0383 TIMING: 881000 CPU: 2291.06, 0.00257905/step Wall: 2291.06, 0.00257905/step, 6.53287 hours remaining, 211.285156 MB of memory in use. ENERGY: 881000 606.1162 1772.9281 1747.2526 99.6774 -212234.3602 18171.6771 0.0000 0.0000 34495.1642 -155341.5447 299.1600 -189836.7089 -155246.1910 299.9025 -52.1803 -18.2610 562441.2864 -1.3021 -1.2932 PRESSURE: 882000 -39.9468 -102.702 116.229 -102.702 19.0398 -111.604 116.229 -111.602 -88.4525 GPRESSURE: 882000 -36.4073 -45.62 160.111 -106.811 56.7627 -91.7183 55.8564 -120.611 -22.3967 PRESSAVG: 882000 -8.48562 38.0252 12.8058 38.0253 19.315 19.9127 12.8058 19.9127 -7.44122 GPRESSAVG: 882000 -8.40846 38.3485 12.9067 38.2781 19.2345 19.7643 12.2794 20.1263 -7.59349 TIMING: 882000 CPU: 2293.63, 0.00256916/step Wall: 2293.63, 0.00256916/step, 6.50711 hours remaining, 211.285156 MB of memory in use. ENERGY: 882000 636.8257 1819.7149 1750.8003 100.6193 -212416.2322 18246.6940 0.0000 0.0000 34592.6663 -155268.9117 300.0055 -189861.5780 -155182.6162 299.0123 -36.4532 -0.6805 562117.9876 1.1294 1.0775 PRESSURE: 883000 -325.831 59.3394 46.3535 59.3398 -71.4801 -123.56 46.3532 -123.561 94.5091 GPRESSURE: 883000 -289.863 -58.0006 78.5076 70.5727 -87.1216 -93.6613 119.547 -67.4387 177.493 PRESSAVG: 883000 -22.0531 31.1461 13.5603 31.1462 -3.07718 5.31788 13.5603 5.31792 27.7676 GPRESSAVG: 883000 -22.0159 31.3903 13.1804 31.4363 -3.16677 4.99772 13.8212 5.63955 27.9957 TIMING: 883000 CPU: 2296.19, 0.00256673/step Wall: 2296.19, 0.00256673/step, 6.50025 hours remaining, 211.285156 MB of memory in use. ENERGY: 883000 634.8858 1809.1071 1768.5241 108.7696 -212766.5873 18193.8891 0.0000 0.0000 34724.6699 -155526.7417 301.1503 -190251.4116 -155434.6203 299.5787 -100.9339 -66.4973 561201.4342 0.8791 0.9377 PRESSURE: 884000 -94.7292 63.461 -73.734 63.4613 -39.7888 -171.423 -73.7353 -171.422 -79.659 GPRESSURE: 884000 -52.0327 65.5014 -38.2021 94.1787 8.0006 -72.4293 -198.72 -211.189 -68.5058 PRESSAVG: 884000 0.17737 -21.4798 15.2143 -21.4798 35.0025 8.12819 15.2142 8.1282 -7.2822 GPRESSAVG: 884000 0.213779 -21.8189 15.318 -21.6355 35.1648 8.39163 15.2545 7.60902 -7.55984 TIMING: 884000 CPU: 2298.76, 0.00256369/step Wall: 2298.76, 0.00256369/step, 6.49183 hours remaining, 211.285156 MB of memory in use. ENERGY: 884000 629.3142 1769.9292 1771.6016 104.5572 -212547.6510 18376.5166 0.0000 0.0000 34606.2745 -155289.4578 300.1236 -189895.7322 -155193.2891 300.3008 -71.3923 -37.5126 562326.0372 9.2992 9.2729 LDB: ============= START OF LOAD BALANCING ============== 2302.8 LDB: ============== END OF LOAD BALANCING =============== 2302.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2302.8 LDB: ============= START OF LOAD BALANCING ============== 2303.05 LDB: Largest compute 5795 load 0.019186 is 16.1% of average load 0.119056 LDB: Average compute 0.001345 is 1.1% of average load 0.119056 LDB: TIME 2303.06 LOAD: AVG 0.119056 MAX 0.166492 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.344 MB LDB: TIME 2303.06 LOAD: AVG 0.119056 MAX 0.166492 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: TIME 2303.06 LOAD: AVG 0.119056 MAX 0.166492 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2303.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2303.06 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 885000 WRITING COORDINATES TO RESTART FILE AT STEP 885000 FINISHED WRITING RESTART COORDINATES PRESSURE: 885000 266.755 -188.451 -76.6358 -188.451 35.8459 -82.4767 -76.6351 -82.4744 161.83 GPRESSURE: 885000 216.02 -214.331 -45.2028 -148.584 102.02 -199.073 -158.242 -47.7502 244.485 PRESSAVG: 885000 22.5896 -9.47281 10.6857 -9.47278 21.1767 -0.0661403 10.6857 -0.0660882 -38.8682 GPRESSAVG: 885000 22.7081 -9.07899 10.204 -9.22344 21.1331 -0.103833 10.5932 0.170702 -38.9033 TIMING: 885000 CPU: 2301.35, 0.00259651/step Wall: 2301.35, 0.00259651/step, 6.57422 hours remaining, 210.382812 MB of memory in use. ENERGY: 885000 598.6132 1804.2840 1749.4464 89.7312 -212683.4048 18686.0651 0.0000 0.0000 34507.6865 -155247.5783 299.2686 -189755.2649 -155156.3891 299.7256 154.8103 187.5086 563831.2099 1.6327 1.6460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 885000 WRITING VELOCITIES TO RESTART FILE AT STEP 885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 886000 73.0947 -114.713 77.8745 -114.712 -31.6685 21.7254 77.8749 21.7243 -170.636 GPRESSURE: 886000 73.0439 -118.776 76.9412 -88.4644 30.1743 53.6698 75.713 26.9045 -133.63 PRESSAVG: 886000 17.768 -15.4631 17.9681 -15.4631 -2.02208 -11.2284 17.9681 -11.2284 -10.7818 GPRESSAVG: 886000 17.4997 -15.1766 18.1315 -15.8962 -1.70087 -11.4224 17.5238 -11.0385 -10.7342 TIMING: 886000 CPU: 2303.93, 0.00257583/step Wall: 2303.93, 0.00257583/step, 6.52114 hours remaining, 210.382812 MB of memory in use. ENERGY: 886000 638.1811 1747.8829 1733.3003 99.1450 -212178.2086 18260.0923 0.0000 0.0000 34268.5102 -155431.0968 297.1943 -189699.6070 -155332.2443 299.4747 -43.0699 -10.1373 560962.4334 1.6547 1.6882 PRESSURE: 887000 218.732 99.7573 97.216 99.7584 187.575 162.822 97.2156 162.823 -185.147 GPRESSURE: 887000 217.415 194.998 96.217 109.024 143.183 122.951 68.134 220.155 -36.1604 PRESSAVG: 887000 1.49773 1.78789 5.23701 1.78788 -1.95442 0.0600455 5.23697 0.0600047 7.33736 GPRESSAVG: 887000 1.53636 1.38979 5.10475 2.45435 -2.29627 0.124948 5.32082 -0.35421 7.2962 TIMING: 887000 CPU: 2306.5, 0.00256749/step Wall: 2306.5, 0.00256749/step, 6.49931 hours remaining, 210.382812 MB of memory in use. ENERGY: 887000 589.3076 1777.6885 1720.9277 95.8398 -212376.1346 18339.5218 0.0000 0.0000 34648.2390 -155204.6102 300.4875 -189852.8492 -155112.5815 299.1149 73.7199 108.1457 561265.4206 2.2936 2.1788 PRESSURE: 888000 -60.8094 -44.2264 -116.6 -44.2273 349.864 79.0523 -116.601 79.0511 185.205 GPRESSURE: 888000 -9.82713 -126.993 -118.021 46.5738 389.789 98.0718 -101.96 91.035 195.293 PRESSAVG: 888000 5.36065 -24.0766 4.31637 -24.0766 3.81815 12.0601 4.31639 12.0601 -18.8749 GPRESSAVG: 888000 5.24322 -23.8368 4.43951 -24.4312 3.87814 12.1701 4.37201 12.4593 -18.5054 TIMING: 888000 CPU: 2309.07, 0.00256975/step Wall: 2309.07, 0.00256975/step, 6.50432 hours remaining, 210.382812 MB of memory in use. ENERGY: 888000 580.4913 1763.5247 1746.0781 100.7102 -212007.4836 18240.2072 0.0000 0.0000 34460.9023 -155115.5698 298.8628 -189576.4722 -155023.6043 299.5146 158.0866 191.7516 561328.9685 -3.2320 -3.1280 LDB: ============= START OF LOAD BALANCING ============== 2313.1 LDB: ============== END OF LOAD BALANCING =============== 2313.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2313.11 LDB: ============= START OF LOAD BALANCING ============== 2313.36 LDB: Largest compute 5795 load 0.019524 is 16.4% of average load 0.118957 LDB: Average compute 0.001342 is 1.1% of average load 0.118957 LDB: TIME 2313.37 LOAD: AVG 0.118957 MAX 0.166632 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211 MB LDB: TIME 2313.37 LOAD: AVG 0.118957 MAX 0.166632 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: TIME 2313.37 LOAD: AVG 0.118957 MAX 0.166632 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: ============== END OF LOAD BALANCING =============== 2313.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2313.37 PRESSURE: 889000 19.523 -203.805 -19.8581 -203.805 143.128 -130.772 -19.8588 -130.773 32.6492 GPRESSURE: 889000 52.4795 -105.908 -12.2393 -204.492 143.743 -39.4329 -38.7144 -94.9762 104.155 PRESSAVG: 889000 12.0042 -0.965746 -41.2297 -0.965788 26.3203 -10.8095 -41.2296 -10.8095 -28.0039 GPRESSAVG: 889000 12.2026 -1.07029 -41.4973 -0.60783 26.3192 -10.8851 -41.5146 -10.6691 -28.3895 TIMING: 889000 CPU: 2311.65, 0.00258564/step Wall: 2311.65, 0.00258564/step, 6.54382 hours remaining, 209.804688 MB of memory in use. ENERGY: 889000 606.3125 1804.5636 1733.1740 94.4767 -212386.2496 18514.9171 0.0000 0.0000 34573.7332 -155059.0725 299.8413 -189632.8057 -154976.7142 299.9845 65.1002 100.1257 562612.9318 3.4402 3.3775 PRESSURE: 890000 -194.887 101.76 152.481 101.761 -39.7481 49.9257 152.48 49.9238 -190.856 GPRESSURE: 890000 -103.774 133.067 141.512 148.065 -37.0741 124.622 63.264 -18.2418 -179.984 PRESSAVG: 890000 16.9052 -12.6444 12.5097 -12.6445 -4.98553 -3.98765 12.5096 -3.98766 -12.977 GPRESSAVG: 890000 16.7681 -12.7358 12.3852 -12.7821 -4.9211 -3.50576 12.3675 -4.38505 -12.8058 TIMING: 890000 CPU: 2314.23, 0.00257303/step Wall: 2314.23, 0.00257303/step, 6.51119 hours remaining, 209.804688 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: 890000 607.4113 1841.1927 1733.0004 115.9457 -212014.2802 18082.3490 0.0000 0.0000 34716.6058 -154917.7752 301.0804 -189634.3810 -154831.4873 299.9831 -141.8303 -106.9440 563269.2479 -0.3524 -0.3196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 890000 WRITING COORDINATES TO DCD FILE MD.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 -76.2045 -203.734 -32.5263 -203.734 -138.299 -9.78595 -32.525 -9.78458 -241.286 GPRESSURE: 891000 -0.212072 -217.08 8.35926 -184.445 -125.533 -0.449902 -31.9764 41.8679 -239.648 PRESSAVG: 891000 -22.9894 -0.555853 -36.4522 -0.55582 27.1342 39.376 -36.4522 39.376 10.2255 GPRESSAVG: 891000 -23.1114 -0.226142 -36.5049 -0.544479 27.2314 39.3396 -36.139 39.1929 10.1894 TIMING: 891000 CPU: 2317.75, 0.00352635/step Wall: 2317.75, 0.00352635/step, 8.92266 hours remaining, 209.804688 MB of memory in use. ENERGY: 891000 592.0899 1752.9224 1745.5888 92.7129 -211823.9912 17978.9177 0.0000 0.0000 34709.9062 -154951.8533 301.0223 -189661.7595 -154862.5941 300.2277 -151.9298 -121.7977 561838.5092 4.7901 4.7698 PRESSURE: 892000 -231.378 84.6051 -142.857 84.6059 -24.2287 73.143 -142.858 73.1455 82.4707 GPRESSURE: 892000 -217.278 26.2609 -73.3127 71.7393 51.2018 34.6483 -166.376 57.7251 91.4584 PRESSAVG: 892000 9.3383 -12.4452 5.09812 -12.4452 9.45655 1.82678 5.09811 1.82683 -16.5318 GPRESSAVG: 892000 9.49197 -12.6125 5.42449 -12.5743 9.53947 1.77848 5.18182 1.92751 -16.4713 TIMING: 892000 CPU: 2320.32, 0.0025677/step Wall: 2320.32, 0.0025677/step, 6.49627 hours remaining, 209.804688 MB of memory in use. ENERGY: 892000 617.1777 1726.0079 1703.9427 107.8508 -212085.2698 18109.8800 0.0000 0.0000 34650.0479 -155170.3627 300.5032 -189820.4106 -155074.0140 299.9921 -57.7120 -24.8725 561688.2854 0.7543 0.8534 LDB: ============= START OF LOAD BALANCING ============== 2324.36 LDB: ============== END OF LOAD BALANCING =============== 2324.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2324.36 LDB: ============= START OF LOAD BALANCING ============== 2324.62 LDB: Largest compute 5795 load 0.017899 is 15.0% of average load 0.119038 LDB: Average compute 0.001333 is 1.1% of average load 0.119038 LDB: TIME 2324.62 LOAD: AVG 0.119038 MAX 0.165851 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 2324.62 LOAD: AVG 0.119038 MAX 0.165851 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 2324.62 LOAD: AVG 0.119038 MAX 0.165851 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: ============== END OF LOAD BALANCING =============== 2324.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2324.63 PRESSURE: 893000 250.504 75.9807 144.316 75.9799 212.394 -175.132 144.317 -175.133 7.25017 GPRESSURE: 893000 238.512 86.0027 148.098 54.7448 218.008 -73.7172 95.1988 -220.693 112.116 PRESSAVG: 893000 28.8457 46.5301 -49.8997 46.5302 27.5256 11.9729 -49.8997 11.9728 -34.8367 GPRESSAVG: 893000 28.7237 46.448 -50.4074 45.9472 27.3353 11.648 -50.3333 12.4468 -34.6361 TIMING: 893000 CPU: 2322.9, 0.00257872/step Wall: 2322.9, 0.00257872/step, 6.52345 hours remaining, 210.515625 MB of memory in use. ENERGY: 893000 605.5274 1768.1985 1733.7897 107.9474 -212878.3792 18706.0502 0.0000 0.0000 34675.8681 -155280.9979 300.7271 -189956.8660 -155185.9387 299.6309 156.7162 189.5455 562193.8219 7.1782 7.1409 PRESSURE: 894000 -253.751 3.71736 121.071 3.717 74.7043 59.1278 121.07 59.1278 65.73 GPRESSURE: 894000 -206.782 -66.4466 70.0461 140.55 98.7592 45.4057 132.154 53.2569 88.6521 PRESSAVG: 894000 32.9621 -11.6975 1.14221 -11.6975 -9.13342 34.9294 1.14218 34.9294 -25.6853 GPRESSAVG: 894000 33.034 -12.0279 1.3824 -11.539 -9.34536 35.271 1.68666 34.9028 -25.6847 TIMING: 894000 CPU: 2325.46, 0.00256178/step Wall: 2325.46, 0.00256177/step, 6.47987 hours remaining, 210.515625 MB of memory in use. ENERGY: 894000 595.6382 1834.1112 1741.5263 97.5478 -212946.3961 18378.8811 0.0000 0.0000 34571.8937 -155726.7978 299.8254 -190298.6914 -155646.6400 298.7924 -37.7722 -6.4569 560514.1394 -0.6189 -0.6654 PRESSURE: 895000 -16.0185 131.503 132.106 131.505 44.5752 -29.7437 132.106 -29.743 42.2771 GPRESSURE: 895000 -4.56529 153.767 151.938 102.455 120.196 -72.0789 202.521 37.4354 65.3916 PRESSAVG: 895000 -5.86263 -1.26072 17.0341 -1.26072 -1.40899 -22.7992 17.0341 -22.7992 12.747 GPRESSAVG: 895000 -5.88655 -1.34122 17.2835 -1.15008 -1.56541 -22.4964 17.1173 -22.9157 12.7038 TIMING: 895000 CPU: 2328.03, 0.00256819/step Wall: 2328.03, 0.00256819/step, 6.49539 hours remaining, 210.515625 MB of memory in use. ENERGY: 895000 583.8589 1777.3133 1749.1689 107.2281 -212549.9960 18344.9449 0.0000 0.0000 34422.7040 -155564.7779 298.5315 -189987.4819 -155478.0072 298.0520 23.6112 60.3406 560325.0366 1.8251 1.7506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 895000 WRITING COORDINATES TO DCD FILE MD.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: 896000 -218.162 -26.1985 -216.277 -26.1971 -96.3438 -62.3038 -216.278 -62.3034 -181.716 GPRESSURE: 896000 -227.515 -61.7312 -133.244 -21.2993 -68.8293 -98.1704 -191.394 -61.7769 -92.0521 PRESSAVG: 896000 -16.8679 3.7904 -21.8613 3.7904 18.239 -13.6958 -21.8613 -13.6957 -2.77918 GPRESSAVG: 896000 -17.1736 4.06002 -21.7556 3.26302 18.4291 -13.6136 -21.924 -13.4311 -2.68961 TIMING: 896000 CPU: 2330.67, 0.00264597/step Wall: 2330.67, 0.00264597/step, 6.69136 hours remaining, 210.515625 MB of memory in use. ENERGY: 896000 614.4791 1777.2976 1740.4327 107.7700 -211635.5846 17942.5652 0.0000 0.0000 34562.3244 -154890.7156 299.7424 -189453.0400 -154801.9419 299.1475 -165.4072 -129.4656 562596.4791 -0.4693 -0.4780 LDB: ============= START OF LOAD BALANCING ============== 2334.71 LDB: ============== END OF LOAD BALANCING =============== 2334.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2334.71 LDB: ============= START OF LOAD BALANCING ============== 2334.97 LDB: Largest compute 5795 load 0.018553 is 15.6% of average load 0.118978 LDB: Average compute 0.001334 is 1.1% of average load 0.118978 LDB: TIME 2334.97 LOAD: AVG 0.118978 MAX 0.163679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.777 MB LDB: TIME 2334.97 LOAD: AVG 0.118978 MAX 0.163679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: TIME 2334.97 LOAD: AVG 0.118978 MAX 0.163679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2334.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2334.98 PRESSURE: 897000 218.585 -125.944 -20.0096 -125.946 -0.436275 62.6236 -20.009 62.6219 58.0645 GPRESSURE: 897000 197.708 0.945129 -84.6611 -211.903 75.7114 50.2261 34.9818 39.6582 105.235 PRESSAVG: 897000 -2.75344 -3.35253 9.42691 -3.3525 30.2439 -17.5289 9.42692 -17.5289 -28.7095 GPRESSAVG: 897000 -2.48863 -3.1557 9.59307 -3.16418 30.0019 -17.7517 9.36132 -17.6966 -28.6842 TIMING: 897000 CPU: 2333.25, 0.0025726/step Wall: 2333.25, 0.0025726/step, 6.50512 hours remaining, 212.253906 MB of memory in use. ENERGY: 897000 590.1237 1767.7205 1742.1013 98.0550 -212776.7945 18538.5815 0.0000 0.0000 34707.6666 -155332.5460 301.0029 -190040.2125 -155233.5045 300.1346 92.0709 126.2183 560998.7058 -0.4063 -0.3903 PRESSURE: 898000 -387.388 54.495 78.7 54.4945 109.051 -27.9503 78.6999 -27.9494 -329.995 GPRESSURE: 898000 -376.516 -0.882488 99.1365 117.315 98.6003 -89.5221 -3.09055 -50.4326 -234.081 PRESSAVG: 898000 -6.58222 25.9366 -6.10937 25.9366 15.5144 11.5687 -6.10936 11.5687 -10.6752 GPRESSAVG: 898000 -6.78549 25.5128 -6.42595 26.2728 15.5904 11.6418 -6.4218 11.3727 -10.5762 TIMING: 898000 CPU: 2335.81, 0.00256268/step Wall: 2335.81, 0.00256268/step, 6.47932 hours remaining, 212.324219 MB of memory in use. ENERGY: 898000 617.5614 1815.8286 1746.4309 101.7767 -212087.8571 18070.8226 0.0000 0.0000 34661.6583 -155073.7786 300.6039 -189735.4369 -154978.0500 300.0953 -202.7773 -170.6656 563299.8710 -0.5810 -0.5904 PRESSURE: 899000 -77.1467 8.24278 87.9443 8.24261 105.706 11.1549 87.9444 11.155 98.3534 GPRESSURE: 899000 -39.7096 33.2465 156.814 78.8317 121.603 47.56 9.50903 -20.7757 150.075 PRESSAVG: 899000 -53.1776 -21.0714 5.75854 -21.0714 17.8744 7.02641 5.75855 7.02641 42.0336 GPRESSAVG: 899000 -52.9851 -20.6703 6.12285 -21.2959 18.0131 6.76618 5.7542 7.24938 41.8696 TIMING: 899000 CPU: 2338.38, 0.0025677/step Wall: 2338.38, 0.0025677/step, 6.49128 hours remaining, 212.324219 MB of memory in use. ENERGY: 899000 605.5667 1829.7325 1714.7453 94.5061 -212532.6559 18360.9976 0.0000 0.0000 34613.0821 -155314.0256 300.1826 -189927.1077 -155226.4549 299.7858 42.3044 77.3225 561597.6768 2.2434 2.2992 PRESSURE: 900000 142.403 -161.602 -17.4195 -161.602 6.7426 161.415 -17.4204 161.416 251.434 GPRESSURE: 900000 144.14 -173.201 -12.3535 -112.552 131.82 194.683 7.13232 149.818 219.077 PRESSAVG: 900000 -41.0776 17.5574 3.9883 17.5574 20.3414 2.08021 3.98833 2.08026 21.4966 GPRESSAVG: 900000 -41.0209 17.8839 3.57133 17.3496 20.324 2.23359 4.18433 2.1228 21.4709 TIMING: 900000 CPU: 2340.95, 0.0025701/step Wall: 2340.95, 0.0025701/step, 6.49663 hours remaining, 212.324219 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: 900000 617.9071 1817.9817 1707.9272 87.9476 -212692.1577 18572.7924 0.0000 0.0000 34399.9622 -155487.6394 298.3343 -189887.6015 -155400.6280 299.1549 133.5266 165.0124 562113.4798 0.2534 0.2580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 900000 WRITING COORDINATES TO RESTART FILE AT STEP 900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2345 LDB: ============== END OF LOAD BALANCING =============== 2345 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2345 LDB: ============= START OF LOAD BALANCING ============== 2345.26 LDB: Largest compute 5795 load 0.017878 is 15.0% of average load 0.119010 LDB: Average compute 0.001337 is 1.1% of average load 0.119010 LDB: TIME 2345.27 LOAD: AVG 0.11901 MAX 0.161762 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.176 MB LDB: TIME 2345.27 LOAD: AVG 0.11901 MAX 0.161762 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.379 MB LDB: TIME 2345.27 LOAD: AVG 0.11901 MAX 0.161762 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.379 MB LDB: ============== END OF LOAD BALANCING =============== 2345.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2345.27 PRESSURE: 901000 62.7131 -61.7213 88.7294 -61.721 -188.99 -19.5567 88.7291 -19.5562 35.3019 GPRESSURE: 901000 101.754 -130.469 107.408 -78.4101 -181.567 -97.2116 56.6047 -7.32845 83.7716 PRESSAVG: 901000 -1.17794 -34.9902 15.5061 -34.9902 14.2998 2.01815 15.5061 2.01816 -6.93827 GPRESSAVG: 901000 -1.2092 -35.2376 15.7747 -34.9269 13.9394 2.15937 15.461 2.04252 -6.80456 TIMING: 901000 CPU: 2343.55, 0.00260097/step Wall: 2343.55, 0.00260097/step, 6.57395 hours remaining, 211.539062 MB of memory in use. ENERGY: 901000 607.8984 1701.2598 1748.4523 98.9893 -212230.9755 18260.3296 0.0000 0.0000 34429.9678 -155384.0783 298.5945 -189814.0460 -155287.4647 299.3790 -30.3251 1.3195 562945.8850 2.0612 1.9752 PRESSURE: 902000 -103.878 -8.33325 -34.5616 -8.33343 54.7434 -57.0492 -34.5627 -57.0502 38.4724 GPRESSURE: 902000 -26.8948 4.68642 -37.6559 -33.3094 75.4962 4.89301 8.76869 -31.5692 50.5322 PRESSAVG: 902000 1.44218 11.0754 -8.02306 11.0754 -5.52516 -4.30622 -8.02307 -4.30623 5.55843 GPRESSAVG: 902000 1.49054 11.1571 -8.51845 11.5172 -5.33229 -4.51578 -7.93118 -4.89466 5.11094 TIMING: 902000 CPU: 2346.12, 0.00256848/step Wall: 2346.12, 0.00256848/step, 6.49112 hours remaining, 211.539062 MB of memory in use. ENERGY: 902000 584.4534 1770.0163 1736.2551 110.2152 -211993.8803 18266.8420 0.0000 0.0000 34315.2051 -155210.8932 297.5993 -189526.0983 -155111.8810 298.7063 -3.5541 33.0445 561998.7002 0.4918 0.4231 PRESSURE: 903000 -115.706 128.732 86.6538 128.731 202.743 58.3677 86.6549 58.3657 -154.537 GPRESSURE: 903000 -114.601 181.752 73.6776 89.31 252.193 9.27225 61.9196 72.1775 -104.9 PRESSAVG: 903000 -22.8314 21.8214 26.5896 21.8214 -6.86882 48.0418 26.5896 48.0419 27.6324 GPRESSAVG: 903000 -22.8732 21.8303 26.4357 21.3978 -7.04341 47.9884 26.8424 48.335 27.9341 TIMING: 903000 CPU: 2348.69, 0.00256864/step Wall: 2348.69, 0.00256864/step, 6.49082 hours remaining, 211.539062 MB of memory in use. ENERGY: 903000 598.7835 1774.7863 1732.7538 100.1852 -212596.0706 18348.9592 0.0000 0.0000 34530.5274 -155510.0754 299.4666 -190040.6027 -155419.3725 299.2202 -22.4999 10.8975 560313.2164 -0.6893 -0.6608 PRESSURE: 904000 -181.83 9.65791 15.1123 9.65754 -154.55 -102.511 15.1109 -102.511 -237.606 GPRESSURE: 904000 -135.385 39.7697 -39.1112 -40.2364 -174.502 -117.026 25.4085 -26.4632 -168.947 PRESSAVG: 904000 5.17294 25.8342 0.753781 25.8342 18.6897 -17.6303 0.753783 -17.6303 -24.6982 GPRESSAVG: 904000 5.37609 26.033 0.586055 25.7496 18.9759 -17.9548 0.5485 -17.13 -24.9868 TIMING: 904000 CPU: 2351.25, 0.00256713/step Wall: 2351.25, 0.00256713/step, 6.48628 hours remaining, 211.539062 MB of memory in use. ENERGY: 904000 615.4276 1717.6823 1725.3976 93.0656 -212260.4325 18008.4992 0.0000 0.0000 34597.6375 -155502.7227 300.0487 -190100.3601 -155400.4330 298.6951 -191.3290 -159.6114 562242.5984 -0.2785 -0.2116 LDB: ============= START OF LOAD BALANCING ============== 2355.29 LDB: ============== END OF LOAD BALANCING =============== 2355.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2355.29 LDB: ============= START OF LOAD BALANCING ============== 2355.55 LDB: Largest compute 5795 load 0.018581 is 15.6% of average load 0.119046 LDB: Average compute 0.001342 is 1.1% of average load 0.119046 LDB: TIME 2355.55 LOAD: AVG 0.119046 MAX 0.162214 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 2355.55 LOAD: AVG 0.119046 MAX 0.162214 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 2355.55 LOAD: AVG 0.119046 MAX 0.162214 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2355.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2355.56 PRESSURE: 905000 243.343 -2.95693 27.311 -2.95784 20.0013 0.471499 27.3104 0.469782 23.4401 GPRESSURE: 905000 240.547 21.0957 -38.6192 -22.1557 54.6365 41.8538 166.467 -10.312 93.4592 PRESSAVG: 905000 5.79615 5.53323 5.26078 5.53322 -5.54132 -14.2923 5.26078 -14.2923 -9.96489 GPRESSAVG: 905000 5.90793 5.5783 5.5585 5.60695 -5.56044 -14.1241 5.42202 -15.3027 -10.0114 TIMING: 905000 CPU: 2353.84, 0.00258414/step Wall: 2353.84, 0.00258414/step, 6.52855 hours remaining, 210.574219 MB of memory in use. ENERGY: 905000 573.8699 1754.7503 1732.7430 95.8368 -212128.0704 18272.3043 0.0000 0.0000 34359.9824 -155338.5837 297.9876 -189698.5660 -155249.6582 298.9416 95.5949 129.5474 562143.2567 -3.2367 -3.2213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 905000 WRITING COORDINATES TO DCD FILE MD.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 -242.985 -6.92998 110.967 -6.93014 -245.754 -27.6922 110.966 -27.6924 24.7629 GPRESSURE: 906000 -175.808 43.3949 156.36 -36.2396 -185.508 -50.8946 -42.5152 -40.2731 -1.02071 PRESSAVG: 906000 -3.30125 7.20623 4.89857 7.20626 -9.06483 16.6456 4.89855 16.6455 0.674051 GPRESSAVG: 906000 -3.54116 6.55425 4.7848 7.26712 -8.95062 17.124 4.9025 16.8348 1.05952 TIMING: 906000 CPU: 2357.39, 0.00355102/step Wall: 2357.39, 0.00355102/step, 8.97026 hours remaining, 210.839844 MB of memory in use. ENERGY: 906000 596.0147 1725.6706 1735.2254 93.8888 -212317.2932 18305.8964 0.0000 0.0000 34514.1474 -155346.4500 299.3246 -189860.5974 -155256.2900 299.3067 -154.6585 -120.7788 563306.5053 -3.8973 -3.8108 PRESSURE: 907000 -51.5726 95.3491 44.7635 95.3477 -217.691 81.2404 44.7634 81.2398 -335.246 GPRESSURE: 907000 -46.3834 100.159 74.4906 43.8853 -204.948 19.4507 14.0169 104.237 -265.36 PRESSAVG: 907000 7.5601 -27.569 5.29111 -27.569 -21.7374 31.4273 5.29113 31.4273 24.1057 GPRESSAVG: 907000 7.63265 -26.8135 5.4275 -27.9696 -21.7509 31.1453 5.03312 31.7157 24.2969 TIMING: 907000 CPU: 2359.95, 0.00256305/step Wall: 2359.95, 0.00256305/step, 6.47383 hours remaining, 210.839844 MB of memory in use. ENERGY: 907000 609.2372 1795.1644 1702.9724 106.5887 -212545.2180 18204.4632 0.0000 0.0000 34554.1960 -155572.5961 299.6719 -190126.7920 -155478.7304 298.8055 -201.5034 -172.2303 563669.1432 3.3095 3.3929 PRESSURE: 908000 34.7714 -28.1207 -10.3008 -28.1201 -296.162 -225.816 -10.301 -225.816 117.459 GPRESSURE: 908000 46.4895 -0.454622 -34.7506 -37.1577 -254.884 -233.68 36.0076 -239.439 149.066 PRESSAVG: 908000 2.83909 14.3465 -10.8721 14.3464 7.37622 28.9357 -10.8721 28.9357 -34.5953 GPRESSAVG: 908000 2.7865 13.8876 -10.8977 14.4616 7.31882 29.138 -10.6334 28.6347 -34.4724 TIMING: 908000 CPU: 2362.52, 0.00256649/step Wall: 2362.52, 0.00256649/step, 6.48181 hours remaining, 210.839844 MB of memory in use. ENERGY: 908000 591.0336 1793.5807 1734.0859 94.6819 -212587.7916 18281.8478 0.0000 0.0000 34172.3481 -155920.2136 296.3603 -190092.5617 -155825.7976 297.6830 -47.9772 -19.7761 562880.4919 -8.1267 -8.1223 LDB: ============= START OF LOAD BALANCING ============== 2366.55 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2366.55 LDB: =============== DONE WITH MIGRATION ================ 2366.55 LDB: ============= START OF LOAD BALANCING ============== 2366.81 LDB: Largest compute 5841 load 0.018065 is 15.2% of average load 0.119034 LDB: Average compute 0.001341 is 1.1% of average load 0.119034 LDB: TIME 2366.82 LOAD: AVG 0.119034 MAX 0.161529 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.773 MB LDB: TIME 2366.82 LOAD: AVG 0.119034 MAX 0.161529 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.977 MB LDB: TIME 2366.82 LOAD: AVG 0.119034 MAX 0.161529 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.977 MB LDB: ============== END OF LOAD BALANCING =============== 2366.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2366.82 PRESSURE: 909000 123.999 37.4741 4.51634 37.4738 -11.4586 -99.2206 4.51699 -99.2208 -170.913 GPRESSURE: 909000 168.716 27.5727 -33.6699 55.9115 21.6434 -61.6108 41.0154 -96.639 -144.853 PRESSAVG: 909000 -15.5173 -0.476344 5.26184 -0.476348 -27.2205 -6.34277 5.26182 -6.34278 24.1151 GPRESSAVG: 909000 -15.6256 -1.05297 4.80526 -0.257555 -27.0892 -6.73112 5.41129 -6.15792 24.1047 TIMING: 909000 CPU: 2365.09, 0.00257626/step Wall: 2365.09, 0.00257626/step, 6.50578 hours remaining, 210.203125 MB of memory in use. ENERGY: 909000 568.3593 1785.1852 1745.2500 88.4174 -212657.3933 18436.4759 0.0000 0.0000 34352.5879 -155681.1176 297.9235 -190033.7056 -155596.0132 297.7925 -19.4574 15.1687 561662.6684 -6.2076 -6.2034 PRESSURE: 910000 -83.9085 25.2484 0.924288 25.249 -35.7982 126.512 0.924238 126.512 -261.081 GPRESSURE: 910000 -85.2436 80.1219 19.6957 -70.8601 33.2777 71.8204 35.698 119.966 -227.833 PRESSAVG: 910000 -11.8346 -14.1748 22.83 -14.1747 12.0018 -28.2598 22.83 -28.2598 -11.2096 GPRESSAVG: 910000 -11.9149 -13.4876 23.1298 -14.4416 12.212 -28.1197 23.0638 -28.6507 -11.3917 TIMING: 910000 CPU: 2367.67, 0.00257226/step Wall: 2367.67, 0.00257226/step, 6.49496 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: 910000 589.8677 1800.0520 1755.1825 99.1963 -212359.5239 18077.4480 0.0000 0.0000 34507.7349 -155530.0427 299.2690 -190037.7775 -155442.7675 298.3259 -126.9294 -93.2661 561592.6092 -3.6808 -3.6982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 910000 WRITING VELOCITIES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 910000 WRITING COORDINATES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART COORDINATES PRESSURE: 911000 -188.07 24.152 12.0117 24.1515 -50.4665 -64.0711 12.0135 -64.0726 -121.376 GPRESSURE: 911000 -144.025 -63.122 9.192 30.1945 -9.21094 -41.4489 -56.9825 -68.3847 -109.424 PRESSAVG: 911000 -3.58625 29.67 15.6513 29.67 -8.7693 32.9642 15.6513 32.9643 -8.22749 GPRESSAVG: 911000 -3.36376 29.2333 15.6996 29.8719 -9.1126 33.2463 15.3707 32.7414 -8.20425 TIMING: 911000 CPU: 2370.39, 0.00272447/step Wall: 2370.39, 0.00272447/step, 6.87854 hours remaining, 210.328125 MB of memory in use. ENERGY: 911000 575.1803 1797.7354 1736.3158 88.7586 -211807.7255 17790.0203 0.0000 0.0000 34459.6722 -155360.0429 298.8521 -189819.7151 -155266.4665 298.6777 -119.9707 -87.5532 561837.0166 -6.8610 -6.8935 PRESSURE: 912000 -57.9363 36.6767 85.1601 36.6778 -55.8563 -161.15 85.1616 -161.151 -32.1014 GPRESSURE: 912000 5.57091 83.186 115.732 62.1391 -47.5588 -156.211 100.524 -201.862 -8.57471 PRESSAVG: 912000 -5.56345 10.6434 3.97051 10.6434 49.4204 -2.93517 3.9705 -2.93515 -52.167 GPRESSAVG: 912000 -5.32743 11.0611 4.12689 10.7325 49.598 -3.07822 4.22034 -2.80707 -52.258 TIMING: 912000 CPU: 2372.96, 0.00257385/step Wall: 2372.96, 0.00257385/step, 6.49753 hours remaining, 210.328125 MB of memory in use. ENERGY: 912000 618.3584 1746.1109 1748.1188 96.0530 -212383.6277 18293.5300 0.0000 0.0000 34480.4130 -155401.0436 299.0320 -189881.4565 -155314.1929 299.0812 -48.6314 -16.8542 561496.9183 -2.7700 -2.6625 LDB: ============= START OF LOAD BALANCING ============== 2377.01 LDB: ============== END OF LOAD BALANCING =============== 2377.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2377.01 LDB: ============= START OF LOAD BALANCING ============== 2377.27 LDB: Largest compute 5795 load 0.019171 is 16.1% of average load 0.118971 LDB: Average compute 0.001347 is 1.1% of average load 0.118971 LDB: TIME 2377.27 LOAD: AVG 0.118971 MAX 0.162802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.766 MB LDB: TIME 2377.27 LOAD: AVG 0.118971 MAX 0.162802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.969 MB LDB: TIME 2377.27 LOAD: AVG 0.118971 MAX 0.162802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.969 MB LDB: ============== END OF LOAD BALANCING =============== 2377.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2377.28 PRESSURE: 913000 198.556 -223.531 39.6035 -223.531 -229.213 -14.5646 39.6033 -14.5652 67.0809 GPRESSURE: 913000 199.495 -150.215 -62.9084 -278.932 -167.373 -37.8019 44.9951 -13.0108 96.316 PRESSAVG: 913000 -5.75371 27.5139 -1.48763 27.5139 -2.69133 4.84748 -1.48769 4.84751 9.62178 GPRESSAVG: 913000 -5.95517 27.5024 -1.95187 27.2119 -2.58207 4.79352 -1.44969 4.65738 9.6941 TIMING: 913000 CPU: 2375.56, 0.00259432/step Wall: 2375.56, 0.00259432/step, 6.54849 hours remaining, 211.554688 MB of memory in use. ENERGY: 913000 583.6857 1758.1845 1736.9844 94.2065 -212279.6153 18196.0764 0.0000 0.0000 34538.5121 -155371.9656 299.5359 -189910.4777 -155283.4885 299.1344 12.1413 42.8129 561640.1621 0.3922 0.3856 PRESSURE: 914000 -153.959 -12.9394 28.1558 -12.9393 -64.1363 -163.87 28.1558 -163.869 -24.1558 GPRESSURE: 914000 -135.468 -25.6996 12.8905 46.7482 -9.97696 -211.595 -30.0813 -115.72 -3.33502 PRESSAVG: 914000 24.8706 5.16644 27.0828 5.16644 -32.5783 -2.409 27.0828 -2.40908 11.8778 GPRESSAVG: 914000 25.0751 4.57394 27.5118 5.77992 -32.7674 -2.50711 26.7969 -2.0882 11.7597 TIMING: 914000 CPU: 2378.14, 0.00257851/step Wall: 2378.14, 0.00257851/step, 6.50786 hours remaining, 211.554688 MB of memory in use. ENERGY: 914000 603.8889 1777.8841 1725.0621 119.1599 -211922.0803 18148.5086 0.0000 0.0000 34332.3682 -155215.2085 297.7481 -189547.5767 -155122.9447 298.8889 -80.7504 -49.5934 562549.0741 1.3900 1.3558 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 915000 WRITING COORDINATES TO RESTART FILE AT STEP 915000 FINISHED WRITING RESTART COORDINATES PRESSURE: 915000 -154.345 -59.743 -192.738 -59.7434 67.3913 -61.168 -192.739 -61.1668 -36.1025 GPRESSURE: 915000 -60.7493 -89.1159 -218.979 -11.7796 31.8811 -64.6308 -199.158 -89.8596 18.7832 PRESSAVG: 915000 -0.602096 -30.932 7.12011 -30.9319 9.87322 -6.15736 7.12014 -6.15739 -10.3886 GPRESSAVG: 915000 -0.80682 -30.7888 7.34996 -30.9006 9.47268 -6.20422 7.13328 -6.53645 -9.93876 TIMING: 915000 CPU: 2380.71, 0.00257706/step Wall: 2380.71, 0.00257706/step, 6.50351 hours remaining, 211.554688 MB of memory in use. ENERGY: 915000 590.4625 1767.2841 1721.4259 91.6246 -212335.7996 18337.6018 0.0000 0.0000 34554.5789 -155272.8219 299.6752 -189827.4007 -155177.4611 299.4695 -41.0186 -3.3617 560423.1466 -0.3725 -0.4243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 915000 WRITING VELOCITIES TO RESTART FILE AT STEP 915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 916000 80.974 68.0939 -74.5546 68.0922 -111.532 -51.435 -74.5552 -51.4348 45.0784 GPRESSURE: 916000 124.532 80.4008 -104.562 72.1043 -48.1715 -173.316 -27.4007 19.7616 35.5048 PRESSAVG: 916000 11.7732 -25.0854 -28.1743 -25.0854 -17.8984 8.60669 -28.1743 8.60668 19.1715 GPRESSAVG: 916000 11.8866 -24.8223 -28.1963 -25.5916 -17.7273 8.5899 -27.9129 9.07343 19.1255 TIMING: 916000 CPU: 2383.29, 0.00257278/step Wall: 2383.29, 0.00257278/step, 6.49198 hours remaining, 211.554688 MB of memory in use. ENERGY: 916000 614.4193 1774.5419 1717.7058 103.5105 -212397.5541 18359.6810 0.0000 0.0000 34619.2033 -155208.4924 300.2357 -189827.6957 -155112.7099 299.2769 4.8403 37.2884 562563.5823 4.3488 4.4283 LDB: ============= START OF LOAD BALANCING ============== 2387.32 LDB: ============== END OF LOAD BALANCING =============== 2387.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2387.32 LDB: ============= START OF LOAD BALANCING ============== 2387.58 LDB: Largest compute 5841 load 0.018662 is 15.7% of average load 0.119004 LDB: Average compute 0.001347 is 1.1% of average load 0.119004 LDB: TIME 2387.58 LOAD: AVG 0.119004 MAX 0.162099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 2387.58 LOAD: AVG 0.119004 MAX 0.162099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.688 MB LDB: TIME 2387.58 LOAD: AVG 0.119004 MAX 0.162099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.688 MB LDB: ============== END OF LOAD BALANCING =============== 2387.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2387.59 PRESSURE: 917000 -331.163 -30.0444 151.27 -30.0449 -115.589 -44.367 151.269 -44.3672 -152.712 GPRESSURE: 917000 -322.782 26.5889 60.9833 -13.7521 -60.2144 -67.0786 105.256 -12.9549 -118.593 PRESSAVG: 917000 32.9424 -11.0279 -7.78813 -11.0279 -37.7225 12.0872 -7.78814 12.0872 -2.24338 GPRESSAVG: 917000 32.8809 -11.3088 -8.12283 -10.7377 -37.4173 12.2156 -7.75078 11.7977 -2.25548 TIMING: 917000 CPU: 2385.87, 0.00258436/step Wall: 2385.87, 0.00258436/step, 6.52048 hours remaining, 210.714844 MB of memory in use. ENERGY: 917000 616.0782 1809.2658 1739.6674 97.1693 -212228.9463 18068.0386 0.0000 0.0000 34577.9103 -155320.8167 299.8776 -189898.7270 -155228.7332 299.2607 -199.8214 -167.1965 561511.5145 -2.3412 -2.2640 PRESSURE: 918000 -8.59928 -123.829 -219.93 -123.83 189.4 -17.569 -219.93 -17.5699 200.673 GPRESSURE: 918000 49.3081 -35.8908 -108.239 -150.941 191.239 76.4808 -282.68 -140.86 249.748 PRESSAVG: 918000 17.4223 -17.6194 -6.26944 -17.6194 -38.5501 -9.47447 -6.26945 -9.47443 28.8924 GPRESSAVG: 918000 17.5126 -16.7536 -6.1742 -17.9632 -38.7441 -9.41978 -6.43043 -9.79001 28.9858 TIMING: 918000 CPU: 2388.44, 0.00257164/step Wall: 2388.44, 0.00257164/step, 6.48768 hours remaining, 210.714844 MB of memory in use. ENERGY: 918000 551.7314 1797.0866 1734.6713 102.9431 -212362.2552 18324.7335 0.0000 0.0000 34454.5027 -155396.5865 298.8073 -189851.0892 -155299.5379 299.4648 127.1579 163.4318 560812.8770 2.5882 2.5848 PRESSURE: 919000 7.5757 -72.9371 84.8935 -72.937 -70.0759 -2.31515 84.8942 -2.31543 130.94 GPRESSURE: 919000 82.5446 -60.9337 70.7134 -90.0568 -80.7819 53.2787 80.8484 -27.3324 157.542 PRESSAVG: 919000 -14.0009 -12.5767 7.21932 -12.5767 7.43914 16.6006 7.21933 16.6006 15.7195 GPRESSAVG: 919000 -14.1143 -12.833 7.46665 -12.6387 7.50066 16.219 7.19775 17.1396 15.8618 TIMING: 919000 CPU: 2391.01, 0.0025687/step Wall: 2391.01, 0.0025687/step, 6.47954 hours remaining, 210.714844 MB of memory in use. ENERGY: 919000 557.0903 1790.4958 1717.2956 109.7157 -212613.5483 18309.8138 0.0000 0.0000 34724.8573 -155404.2797 301.1520 -190129.1370 -155309.9513 299.5852 22.8132 53.1017 560868.2336 3.0526 3.0827 PRESSURE: 920000 49.6484 -29.4709 98.6057 -29.4707 147.121 3.15477 98.605 3.15488 -105.742 GPRESSURE: 920000 147.753 -129.622 101.518 68.0562 153.134 55.0165 101.941 -2.15702 -108.247 PRESSAVG: 920000 -6.85545 10.9044 10.335 10.9044 50.3156 -9.3015 10.3349 -9.3015 -11.5124 GPRESSAVG: 920000 -6.82247 10.7145 10.7857 11.4643 50.207 -9.39565 10.3552 -9.39036 -11.6526 TIMING: 920000 CPU: 2393.58, 0.00256964/step Wall: 2393.58, 0.00256964/step, 6.4812 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: 920000 623.7925 1817.1681 1717.2642 96.5322 -212354.7820 18283.3101 0.0000 0.0000 34597.7778 -155218.9371 300.0499 -189816.7149 -155122.1642 299.1506 30.3426 64.2136 561885.2453 10.6492 10.5773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 920000 WRITING COORDINATES TO DCD FILE MD.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 ============== 2397.63 LDB: ============== END OF LOAD BALANCING =============== 2397.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2397.63 LDB: ============= START OF LOAD BALANCING ============== 2397.89 LDB: Largest compute 5841 load 0.019153 is 16.1% of average load 0.118932 LDB: Average compute 0.001344 is 1.1% of average load 0.118932 LDB: TIME 2397.89 LOAD: AVG 0.118932 MAX 0.162694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.203 MB LDB: TIME 2397.89 LOAD: AVG 0.118932 MAX 0.162694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.207 MB LDB: TIME 2397.89 LOAD: AVG 0.118932 MAX 0.162694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2397.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2397.9 PRESSURE: 921000 -233.123 121.643 96.6877 121.644 79.2638 34.219 96.688 34.2194 -30.4094 GPRESSURE: 921000 -150.811 147.527 81.3075 121.841 46.4379 58.5698 104.885 -43.5065 28.4188 PRESSAVG: 921000 11.4874 19.6372 31.722 19.6372 -21.2307 -4.6913 31.722 -4.69136 10.8617 GPRESSAVG: 921000 11.2488 20.363 31.8488 19.0559 -21.1167 -4.39635 31.8389 -4.49036 10.7571 TIMING: 921000 CPU: 2396.17, 0.0025903/step Wall: 2396.17, 0.0025903/step, 6.53259 hours remaining, 210.972656 MB of memory in use. ENERGY: 921000 615.6172 1828.0853 1731.2145 98.2327 -212108.6815 18108.8178 0.0000 0.0000 34461.1596 -155265.5544 298.8650 -189726.7140 -155167.5581 300.1086 -61.4229 -25.3180 561881.9422 0.3728 0.2964 PRESSURE: 922000 -96.6094 -178.211 30.5829 -178.21 241.439 -130.6 30.5818 -130.599 -60.9392 GPRESSURE: 922000 -71.9393 -153.216 51.3887 -105.838 252.193 -187.596 -9.93075 -65.0257 -8.12441 PRESSAVG: 922000 32.4175 5.14069 25.7733 5.14067 -35.0248 1.36925 25.7733 1.36927 -0.0192704 GPRESSAVG: 922000 32.5382 4.75953 25.7009 5.26215 -34.8732 1.34272 26.0182 1.3867 -0.0539759 TIMING: 922000 CPU: 2398.73, 0.00255813/step Wall: 2398.73, 0.00255813/step, 6.45075 hours remaining, 210.972656 MB of memory in use. ENERGY: 922000 565.4432 1783.4484 1743.7074 114.0487 -212314.2111 18381.8883 0.0000 0.0000 34409.7330 -155315.9421 298.4190 -189725.6751 -155231.4602 299.7760 27.9633 57.3763 563379.3255 -0.8755 -0.7963 PRESSURE: 923000 48.407 38.3401 -44.2036 38.3411 -213.25 -161.691 -44.2047 -161.691 -226.365 GPRESSURE: 923000 79.2992 74.0936 -51.9442 57.6555 -163.563 -246.664 6.3011 -144.834 -203.538 PRESSAVG: 923000 16.2129 5.34133 -20.834 5.34131 11.302 -5.48105 -20.834 -5.48106 -13.8439 GPRESSAVG: 923000 16.0964 5.32407 -21.1358 5.14134 11.044 -5.47924 -21.1239 -5.50692 -13.7837 TIMING: 923000 CPU: 2401.3, 0.00256575/step Wall: 2401.3, 0.00256575/step, 6.46925 hours remaining, 210.972656 MB of memory in use. ENERGY: 923000 621.3892 1801.5708 1716.0761 94.5184 -211984.2089 18062.6553 0.0000 0.0000 34596.5508 -155091.4483 300.0392 -189687.9991 -154989.6619 299.7203 -130.4024 -95.9338 561476.1851 4.5570 4.4523 PRESSURE: 924000 119.738 132.043 -68.5472 132.044 -28.723 119.436 -68.5466 119.435 69.9336 GPRESSURE: 924000 152.072 99.2001 -14.8502 182.62 49.4116 4.07688 -106.514 104.208 63.3739 PRESSAVG: 924000 46.4481 5.74466 25.272 5.74469 -2.55248 -0.236385 25.2719 -0.236403 -43.2224 GPRESSAVG: 924000 46.2398 5.78611 25.044 5.74196 -2.02859 0.101605 25.3619 -0.519317 -43.5466 TIMING: 924000 CPU: 2403.87, 0.00257213/step Wall: 2403.87, 0.00257213/step, 6.48463 hours remaining, 210.972656 MB of memory in use. ENERGY: 924000 609.1717 1786.5935 1722.1471 98.2194 -212200.9822 18242.7408 0.0000 0.0000 34486.9465 -155255.1633 299.0887 -189742.1097 -155165.5806 299.3968 53.6496 88.2857 560350.0956 0.2244 0.2215 LDB: ============= START OF LOAD BALANCING ============== 2407.9 LDB: ============== END OF LOAD BALANCING =============== 2407.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2407.91 LDB: ============= START OF LOAD BALANCING ============== 2408.16 LDB: Largest compute 5795 load 0.020018 is 16.8% of average load 0.118942 LDB: Average compute 0.001342 is 1.1% of average load 0.118942 LDB: TIME 2408.17 LOAD: AVG 0.118942 MAX 0.162832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.289 MB LDB: TIME 2408.17 LOAD: AVG 0.118942 MAX 0.162832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.289 MB LDB: TIME 2408.17 LOAD: AVG 0.118942 MAX 0.162832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.289 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2408.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2408.17 PRESSURE: 925000 -111.636 -150.955 132.742 -150.957 34.0853 -48.9203 132.743 -48.9202 -234.868 GPRESSURE: 925000 -73.0742 -175.956 70.2289 -107.394 5.07847 -50.6974 180.419 -142.391 -150.313 PRESSAVG: 925000 -22.5112 5.72272 -10.2123 5.72271 34.293 0.0825046 -10.2123 0.0825157 -1.80292 GPRESSAVG: 925000 -22.3154 5.79279 -9.82676 6.02693 33.9811 -0.000112708 -10.4824 0.341117 -1.70484 TIMING: 925000 CPU: 2406.45, 0.00258235/step Wall: 2406.45, 0.00258235/step, 6.50968 hours remaining, 211.484375 MB of memory in use. ENERGY: 925000 606.8710 1740.4309 1739.2321 108.3480 -212240.5445 18143.0709 0.0000 0.0000 34400.8394 -155501.7522 298.3419 -189902.5916 -155401.1724 298.9343 -104.1396 -72.7695 560485.7150 3.3263 3.3203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 925000 WRITING COORDINATES TO DCD FILE MD.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 -220.259 33.7438 64.7118 33.7436 -157.724 -43.0578 64.7117 -43.0576 -41.989 GPRESSURE: 926000 -136.663 19.9204 20.9292 -23.1291 -129.017 -76.597 29.565 13.2344 -46.4391 PRESSAVG: 926000 -31.4037 -28.3268 -29.4473 -28.3268 22.6193 -6.22459 -29.4473 -6.22453 19.0093 GPRESSAVG: 926000 -31.4986 -28.7499 -29.9601 -28.1568 22.7236 -5.96595 -29.5613 -6.02902 18.8036 TIMING: 926000 CPU: 2409.15, 0.00270492/step Wall: 2409.15, 0.00270492/step, 6.81789 hours remaining, 211.484375 MB of memory in use. ENERGY: 926000 635.3347 1781.4692 1751.7084 106.1109 -212160.0580 18089.7486 0.0000 0.0000 34280.3362 -155515.3501 297.2969 -189795.6862 -155417.2381 299.1189 -139.9907 -104.0397 562337.6261 3.4083 3.3429 PRESSURE: 927000 -77.3702 166.927 -2.95709 166.927 54.2628 -35.4715 -2.95628 -35.4716 123.772 GPRESSURE: 927000 -40.14 126.215 80.6828 199.552 87.1512 63.4172 -43.7269 -138.926 149.622 PRESSAVG: 927000 -17.9595 -12.1155 -7.91319 -12.1155 -1.47997 -4.67753 -7.91318 -4.67751 21.9499 GPRESSAVG: 927000 -17.8277 -11.9736 -7.85845 -12.2264 -1.49164 -4.75405 -7.67523 -4.8663 21.8484 TIMING: 927000 CPU: 2411.73, 0.00257776/step Wall: 2411.73, 0.00257776/step, 6.49667 hours remaining, 211.484375 MB of memory in use. ENERGY: 927000 622.6632 1777.0366 1754.5155 96.3132 -212103.1812 18258.7793 0.0000 0.0000 34479.0384 -155114.8350 299.0201 -189593.8734 -155019.2451 299.7368 33.5549 65.5444 561518.3059 0.8368 0.8430 PRESSURE: 928000 68.4376 78.7376 109.762 78.7382 59.8793 53.8022 109.762 53.8024 73.6445 GPRESSURE: 928000 67.5441 74.2813 75.2817 1.7319 168.491 -41.8585 75.8504 -43.9028 62.0151 PRESSAVG: 928000 1.84544 -36.4498 -7.15489 -36.4497 1.93179 -8.09543 -7.15495 -8.09546 -10.245 GPRESSAVG: 928000 1.91602 -36.6615 -6.57931 -36.117 1.76027 -8.37958 -7.38453 -8.20086 -10.1622 TIMING: 928000 CPU: 2414.31, 0.00257643/step Wall: 2414.31, 0.00257643/step, 6.49259 hours remaining, 211.484375 MB of memory in use. ENERGY: 928000 627.4285 1777.0882 1743.0865 96.7917 -211962.2463 18138.3115 0.0000 0.0000 34417.9449 -155161.5950 298.4903 -189579.5399 -155069.5501 300.1761 67.3205 99.3500 561516.1691 -2.1559 -2.1620 LDB: ============= START OF LOAD BALANCING ============== 2418.34 LDB: ============== END OF LOAD BALANCING =============== 2418.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2418.35 LDB: ============= START OF LOAD BALANCING ============== 2418.6 LDB: Largest compute 5795 load 0.019001 is 16.0% of average load 0.118939 LDB: Average compute 0.001344 is 1.1% of average load 0.118939 LDB: TIME 2418.61 LOAD: AVG 0.118939 MAX 0.162395 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.543 MB LDB: TIME 2418.61 LOAD: AVG 0.118939 MAX 0.162395 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: TIME 2418.61 LOAD: AVG 0.118939 MAX 0.162395 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2418.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2418.61 PRESSURE: 929000 -175.687 35.3405 76.5001 35.3401 -75.4884 -19.9433 76.4996 -19.9449 -76.0644 GPRESSURE: 929000 -82.7455 26.4569 113.515 75.8312 -85.5297 45.1432 62.7728 -47.4996 -55.4845 PRESSAVG: 929000 -12.6766 -3.69861 -18.3638 -3.69865 24.4551 0.627183 -18.3638 0.627148 4.1709 GPRESSAVG: 929000 -12.8713 -3.2251 -18.623 -4.0603 24.7304 0.946918 -17.8149 0.678445 4.14741 TIMING: 929000 CPU: 2416.9, 0.00258712/step Wall: 2416.9, 0.00258712/step, 6.51882 hours remaining, 211.996094 MB of memory in use. ENERGY: 929000 611.1951 1851.0393 1741.8151 112.8843 -212534.5642 18050.3111 0.0000 0.0000 34531.8890 -155635.4303 299.4784 -190167.3193 -155542.3008 299.0483 -109.0798 -74.5865 560486.4492 5.3165 5.3355 PRESSURE: 930000 -58.1624 -55.8502 -48.4145 -55.8496 348.033 13.4729 -48.4158 13.4739 92.7638 GPRESSURE: 930000 38.2079 -2.87038 -86.5355 -40.7327 336.342 58.6255 25.6812 -57.4012 95.8543 PRESSAVG: 930000 1.73186 -27.5185 4.38893 -27.5185 -14.1199 4.80537 4.38897 4.80539 13.5647 GPRESSAVG: 930000 1.69837 -27.3594 4.78656 -28.0921 -14.4452 4.42092 4.28095 4.81027 13.7133 TIMING: 930000 CPU: 2419.47, 0.00257207/step Wall: 2419.47, 0.00257207/step, 6.48019 hours remaining, 211.996094 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 580.1673 1827.1171 1733.8955 84.9286 -212263.6191 18350.2388 0.0000 0.0000 34430.9247 -155256.3471 298.6028 -189687.2718 -155163.2186 298.7795 127.5447 156.8016 559870.8499 0.3922 0.3222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 930000 WRITING COORDINATES TO DCD FILE MD.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 166.964 121.435 184.287 121.435 119.8 -120.937 184.286 -120.938 -16.0093 GPRESSURE: 931000 243.121 139.275 166.944 10.8885 69.981 -54.4417 164.317 -153.156 45.7555 PRESSAVG: 931000 17.3914 -15.5046 22.7974 -15.5047 -14.8229 -36.0706 22.7974 -36.0705 7.87901 GPRESSAVG: 931000 17.5694 -15.4963 22.3721 -14.9726 -15.2843 -35.8476 22.8895 -36.2407 7.61229 TIMING: 931000 CPU: 2422.05, 0.00258439/step Wall: 2422.05, 0.00258439/step, 6.51052 hours remaining, 211.996094 MB of memory in use. ENERGY: 931000 584.8215 1733.8057 1750.9432 107.8589 -212696.4061 18565.7319 0.0000 0.0000 34572.1531 -155381.0919 299.8276 -189953.2449 -155283.1319 299.5656 90.2515 119.6191 562584.5085 3.4825 3.2991 PRESSURE: 932000 49.0236 22.0811 19.1153 22.0811 33.842 40.4133 19.1168 40.4146 271.663 GPRESSURE: 932000 118.073 8.60218 28.2179 -9.50873 28.8732 13.2691 4.54237 56.5386 299.437 PRESSAVG: 932000 -5.90547 -8.97756 -15.4318 -8.97758 -46.9044 30.6124 -15.4318 30.6124 54.8235 GPRESSAVG: 932000 -5.89458 -9.15334 -14.8532 -8.79343 -46.7519 30.4861 -15.8092 30.5253 54.6425 TIMING: 932000 CPU: 2424.61, 0.00255306/step Wall: 2424.61, 0.00255306/step, 6.43088 hours remaining, 211.996094 MB of memory in use. ENERGY: 932000 597.1963 1716.5730 1709.4746 109.3207 -212937.0094 18452.8187 0.0000 0.0000 34579.7761 -155771.8501 299.8938 -190351.6262 -155684.5265 298.2279 118.1762 148.7943 558780.7494 0.6712 0.6654 LDB: ============= START OF LOAD BALANCING ============== 2428.64 LDB: ============== END OF LOAD BALANCING =============== 2428.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2428.64 LDB: ============= START OF LOAD BALANCING ============== 2428.9 LDB: Largest compute 5795 load 0.018219 is 15.3% of average load 0.118964 LDB: Average compute 0.001340 is 1.1% of average load 0.118964 LDB: TIME 2428.9 LOAD: AVG 0.118964 MAX 0.162599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 2428.9 LOAD: AVG 0.118964 MAX 0.162599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 2428.9 LOAD: AVG 0.118964 MAX 0.162599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: ============== END OF LOAD BALANCING =============== 2428.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2428.91 PRESSURE: 933000 332.029 -136.674 108.695 -136.674 186.346 25.5356 108.694 25.5369 -59.3805 GPRESSURE: 933000 285.886 -184.368 153.346 -102.256 250.708 38.6427 151.75 38.6869 13.4177 PRESSAVG: 933000 0.911484 -32.4435 8.07049 -32.4435 19.3259 5.94868 8.07052 5.94869 -18.295 GPRESSAVG: 933000 0.835397 -32.3337 7.94704 -32.4954 19.2394 6.22253 8.51312 6.17666 -18.0228 TIMING: 933000 CPU: 2427.18, 0.00257238/step Wall: 2427.18, 0.00257238/step, 6.47882 hours remaining, 211.351562 MB of memory in use. ENERGY: 933000 581.8315 1744.6659 1763.7488 96.2476 -212517.3781 18377.9864 0.0000 0.0000 34606.3021 -155346.5958 300.1238 -189952.8979 -155255.0186 299.0738 152.9984 183.3371 560827.9622 0.6474 0.6840 PRESSURE: 934000 35.1332 -31.9503 -121.504 -31.9494 259.18 -63.5728 -121.504 -63.5735 146.884 GPRESSURE: 934000 33.6344 -25.9269 -46.1497 -34.0004 334.42 -48.8423 -180.704 -57.8681 172.482 PRESSAVG: 934000 -34.3518 14.3735 -4.86058 14.3735 44.4823 -1.98213 -4.86055 -1.98213 2.04624 GPRESSAVG: 934000 -34.4594 14.5637 -5.07067 14.0585 44.7537 -2.81641 -5.12716 -1.91183 1.85796 TIMING: 934000 CPU: 2429.75, 0.00257014/step Wall: 2429.75, 0.00257014/step, 6.47246 hours remaining, 211.351562 MB of memory in use. ENERGY: 934000 596.5670 1829.0989 1736.7973 107.2076 -212792.2682 18567.5730 0.0000 0.0000 34497.4825 -155457.5420 299.1801 -189955.0244 -155366.7033 299.1715 147.0657 180.1786 560061.0038 4.0589 4.0508 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 935000 WRITING COORDINATES TO RESTART FILE AT STEP 935000 FINISHED WRITING RESTART COORDINATES PRESSURE: 935000 84.6891 -42.0418 -42.6421 -42.043 -0.055975 -73.9894 -42.6419 -73.9894 359.922 GPRESSURE: 935000 129.563 -41.5534 -3.41798 -24.1391 51.1603 -58.8982 -1.50643 -104.421 370.129 PRESSAVG: 935000 -12.0014 -14.4568 0.613998 -14.4568 20.3583 26.0187 0.613977 26.0187 -0.00763811 GPRESSAVG: 935000 -11.9681 -14.8151 0.758907 -14.184 20.1416 26.4625 0.938435 25.7619 0.17974 TIMING: 935000 CPU: 2432.32, 0.00257464/step Wall: 2432.32, 0.00257464/step, 6.48309 hours remaining, 211.351562 MB of memory in use. ENERGY: 935000 586.0015 1822.4930 1748.4339 93.7297 -212736.8576 18596.5490 0.0000 0.0000 34594.1103 -155295.5403 300.0181 -189889.6505 -155198.6375 299.4980 148.1850 183.6172 561845.7837 2.7831 2.7844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 935000 WRITING VELOCITIES TO RESTART FILE AT STEP 935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 936000 -50.2465 -179.133 250.394 -179.132 51.1878 155.686 250.393 155.686 -183.676 GPRESSURE: 936000 26.4865 -192.285 208.123 -116.888 63.2138 130.888 282.231 116.232 -165.63 PRESSAVG: 936000 -10.4065 18.6187 -13.1054 18.6187 -15.6918 -5.65228 -13.1054 -5.65228 30.8185 GPRESSAVG: 936000 -10.4606 18.5836 -13.0069 18.7155 -15.3864 -5.78889 -13.1479 -5.69719 30.5583 TIMING: 936000 CPU: 2434.89, 0.0025717/step Wall: 2434.89, 0.0025717/step, 6.47497 hours remaining, 211.351562 MB of memory in use. ENERGY: 936000 584.0095 1731.4681 1755.9280 99.1688 -212497.0464 18140.1742 0.0000 0.0000 34594.8581 -155591.4396 300.0246 -190186.2977 -155491.9290 299.0676 -60.9114 -25.3100 560936.6585 1.5734 1.5704 LDB: ============= START OF LOAD BALANCING ============== 2438.93 LDB: ============== END OF LOAD BALANCING =============== 2438.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2438.93 LDB: ============= START OF LOAD BALANCING ============== 2439.19 LDB: Largest compute 5795 load 0.019104 is 16.1% of average load 0.118998 LDB: Average compute 0.001344 is 1.1% of average load 0.118998 LDB: TIME 2439.19 LOAD: AVG 0.118998 MAX 0.161144 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.508 MB LDB: TIME 2439.19 LOAD: AVG 0.118998 MAX 0.161144 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.711 MB LDB: TIME 2439.19 LOAD: AVG 0.118998 MAX 0.161144 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.711 MB LDB: ============== END OF LOAD BALANCING =============== 2439.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2439.2 PRESSURE: 937000 -38.6727 -31.8074 55.5988 -31.8081 -151.027 63.6384 55.599 63.6364 -153.078 GPRESSURE: 937000 -57.125 -4.0958 9.96255 28.3445 -94.1485 125.333 -31.9509 70.4114 -98.2188 PRESSAVG: 937000 -4.40426 -4.53552 7.54543 -4.53554 17.4585 -7.29706 7.54542 -7.29703 -15.1736 GPRESSAVG: 937000 -4.20382 -4.45832 7.90451 -4.6845 17.5211 -7.02121 6.99329 -7.09182 -15.2301 TIMING: 937000 CPU: 2437.47, 0.00257804/step Wall: 2437.47, 0.00257804/step, 6.49021 hours remaining, 210.203125 MB of memory in use. ENERGY: 937000 637.7693 1771.4060 1722.7894 104.7213 -211996.8844 17987.7166 0.0000 0.0000 34410.1421 -155362.3398 298.4226 -189772.4819 -155261.9839 299.0384 -114.2593 -83.1641 561677.8869 -0.7065 -0.6376 PRESSURE: 938000 145.203 20.696 -67.4848 20.6964 105.06 -108.194 -67.4846 -108.194 174.979 GPRESSURE: 938000 235.145 -14.7931 -144.25 40.3508 117.522 -88.9121 -16.6014 -186.163 187.429 PRESSAVG: 938000 -4.89566 -1.93718 5.77497 -1.93721 14.9518 28.0347 5.77498 28.0346 5.84216 GPRESSAVG: 938000 -5.09102 -2.51409 5.25102 -1.92438 15.052 27.8972 6.01815 28.0089 6.08685 TIMING: 938000 CPU: 2440.04, 0.00256742/step Wall: 2440.04, 0.00256742/step, 6.46277 hours remaining, 210.203125 MB of memory in use. ENERGY: 938000 570.6605 1804.4031 1763.6717 113.4606 -212446.5425 18433.3994 0.0000 0.0000 34739.0212 -155021.9259 301.2748 -189760.9471 -154932.8680 299.8827 141.7472 180.0321 562352.8903 5.2994 5.3493 PRESSURE: 939000 -147.214 -93.6631 7.21533 -93.6626 -277.869 10.0518 7.21613 10.0514 -46.0019 GPRESSURE: 939000 -111.668 -87.4306 -19.6682 56.1885 -170.037 16.4597 102.914 -36.124 -80.3428 PRESSAVG: 939000 12.5944 19.3867 -24.3867 19.3867 -12.1983 -29.7926 -24.3866 -29.7925 2.51174 GPRESSAVG: 939000 12.468 20.2992 -24.3408 19.3823 -12.1625 -29.7626 -24.2833 -29.7696 2.7052 TIMING: 939000 CPU: 2442.6, 0.00256224/step Wall: 2442.6, 0.00256224/step, 6.44902 hours remaining, 210.203125 MB of memory in use. ENERGY: 939000 565.9049 1729.1817 1749.5613 92.6931 -211737.6944 17887.7691 0.0000 0.0000 34918.1420 -154794.4424 302.8282 -189712.5844 -154697.5147 300.3120 -157.0282 -120.6826 562188.7409 0.9693 1.0036 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 940000 -90.1288 -114.665 35.9762 -114.665 149.538 11.758 35.9762 11.7581 1.71182 GPRESSURE: 940000 -27.4269 -68.1858 39.1126 -164.695 222.058 36.3783 15.8288 -45.6866 -28.7631 PRESSAVG: 940000 17.0952 -48.0121 -8.98203 -48.0121 13.8264 25.8903 -8.98201 25.8903 -20.881 GPRESSAVG: 940000 17.447 -48.6516 -8.6464 -48.1269 13.7773 25.5658 -9.25671 25.9957 -21.2195 TIMING: 940000 CPU: 2445.44, 0.0028371/step Wall: 2445.44, 0.0028371/step, 7.14004 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: 940000 606.6910 1784.7236 1730.0978 97.7243 -211920.1427 18152.9786 0.0000 0.0000 34575.2895 -154972.6379 299.8548 -189547.9274 -154874.6471 300.7498 20.3736 55.2893 560020.4809 3.3469 3.3349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 940000 LDB: ============= START OF LOAD BALANCING ============== 2449.48 LDB: ============== END OF LOAD BALANCING =============== 2449.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2449.48 LDB: ============= START OF LOAD BALANCING ============== 2449.74 LDB: Largest compute 5795 load 0.019777 is 16.6% of average load 0.118999 LDB: Average compute 0.001339 is 1.1% of average load 0.118999 LDB: TIME 2449.74 LOAD: AVG 0.118999 MAX 0.163372 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 2449.74 LOAD: AVG 0.118999 MAX 0.163372 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 2449.74 LOAD: AVG 0.118999 MAX 0.163372 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2449.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2449.75 PRESSURE: 941000 298.326 123.044 34.5234 123.043 112.153 -64.743 34.5234 -64.7413 193.326 GPRESSURE: 941000 382.355 155.589 24.8675 111.568 132.116 -71.8516 71.1746 -49.2044 186.854 PRESSAVG: 941000 13.7727 7.46234 -8.56736 7.46234 12.5224 8.95342 -8.56739 8.95343 -11.3872 GPRESSAVG: 941000 13.4533 7.77873 -8.44163 7.66394 12.5816 9.00908 -8.47811 8.96213 -11.3327 TIMING: 941000 CPU: 2448.02, 0.00257724/step Wall: 2448.02, 0.00257724/step, 6.48533 hours remaining, 211.226562 MB of memory in use. ENERGY: 941000 589.5632 1759.8322 1766.9343 107.0099 -212699.9223 18673.4872 0.0000 0.0000 34418.8421 -155384.2533 298.4980 -189803.0954 -155296.1141 300.1184 201.2682 233.7752 561012.0559 4.9693 4.9007 PRESSURE: 942000 -138.14 -19.8974 16.261 -19.8972 -280.81 69.2363 16.2615 69.2383 -46.0906 GPRESSURE: 942000 -112.301 -59.2332 60.4892 -6.05992 -184.524 52.2481 -7.57918 11.8447 -66.1147 PRESSAVG: 942000 63.0301 -37.9759 -14.5013 -37.9759 -51.1312 -14.3356 -14.5014 -14.3356 -20.4471 GPRESSAVG: 942000 63.029 -38.5869 -14.3869 -37.8448 -51.322 -14.2915 -14.286 -14.2005 -20.1196 TIMING: 942000 CPU: 2450.58, 0.00256303/step Wall: 2450.58, 0.00256303/step, 6.44886 hours remaining, 211.429688 MB of memory in use. ENERGY: 942000 600.4607 1786.0524 1752.6326 98.8839 -212312.8815 18152.4491 0.0000 0.0000 34393.9146 -155528.4883 298.2819 -189922.4028 -155436.9794 298.7350 -155.0133 -120.9799 562158.4880 -2.8494 -2.8042 PRESSURE: 943000 -142.287 201.299 -59.2783 201.299 -326.172 156.253 -59.2794 156.252 -233.202 GPRESSURE: 943000 -85.5801 212.35 -74.2855 196.237 -281.324 246.19 -88.7739 150.499 -224.125 PRESSAVG: 943000 -9.69427 -5.98154 -2.24387 -5.9815 7.99544 6.62611 -2.24385 6.62612 -24.383 GPRESSAVG: 943000 -9.58937 -5.83102 -2.73014 -6.6693 8.02512 6.49891 -2.14319 6.92614 -24.5318 TIMING: 943000 CPU: 2453.15, 0.00257413/step Wall: 2453.15, 0.00257413/step, 6.47608 hours remaining, 211.429688 MB of memory in use. ENERGY: 943000 630.6606 1832.7298 1730.9173 103.2618 -211962.3357 17971.1230 0.0000 0.0000 34662.1273 -155031.5159 300.6079 -189693.6432 -154934.8111 299.7822 -233.8871 -197.0096 561871.4106 -8.6940 -8.6987 PRESSURE: 944000 -55.1491 -30.0694 -71.8723 -30.07 -97.7337 -218.699 -71.8722 -218.698 -232.061 GPRESSURE: 944000 58.4489 20.9065 -112.156 -54.0818 -142.455 -207.234 -22.8935 -186.038 -189.236 PRESSAVG: 944000 5.67591 7.22094 8.03243 7.22094 1.86953 5.18949 8.03242 5.18949 -3.40302 GPRESSAVG: 944000 5.84682 7.08438 8.08016 7.80276 1.89581 4.86261 7.93075 4.93538 -3.27665 TIMING: 944000 CPU: 2455.72, 0.00256346/step Wall: 2455.72, 0.00256346/step, 6.44852 hours remaining, 211.429688 MB of memory in use. ENERGY: 944000 585.7288 1796.3421 1747.7940 104.8019 -211879.3249 17864.8545 0.0000 0.0000 34666.7247 -155113.0789 300.6478 -189779.8036 -155012.3655 299.9533 -128.3145 -91.0805 562298.9673 1.3808 1.4887 LDB: ============= START OF LOAD BALANCING ============== 2459.75 LDB: ============== END OF LOAD BALANCING =============== 2459.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2459.76 LDB: ============= START OF LOAD BALANCING ============== 2460.01 LDB: Largest compute 5795 load 0.019014 is 16.0% of average load 0.118973 LDB: Average compute 0.001343 is 1.1% of average load 0.118973 LDB: TIME 2460.02 LOAD: AVG 0.118973 MAX 0.163237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 2460.02 LOAD: AVG 0.118973 MAX 0.163237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: TIME 2460.02 LOAD: AVG 0.118973 MAX 0.163237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: ============== END OF LOAD BALANCING =============== 2460.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2460.02 PRESSURE: 945000 65.7423 -277.434 49.2912 -277.434 -116.285 -199.392 49.2912 -199.392 -288.192 GPRESSURE: 945000 44.6236 -184.247 31.099 -379.974 -84.781 -182.266 16.2417 -158.897 -201.769 PRESSAVG: 945000 -17.3171 17.1121 5.5771 17.1121 -8.36777 -6.02649 5.57707 -6.02652 15.7419 GPRESSAVG: 945000 -17.2906 16.7481 5.85363 17.3711 -8.43169 -5.19858 6.05874 -6.33334 15.6542 TIMING: 945000 CPU: 2458.3, 0.00257994/step Wall: 2458.3, 0.00257994/step, 6.48928 hours remaining, 211.226562 MB of memory in use. ENERGY: 945000 635.9315 1805.1484 1756.1182 90.7072 -211778.3082 17941.2431 0.0000 0.0000 34513.5326 -155035.6272 299.3193 -189549.1598 -154942.6040 299.7074 -112.9116 -80.6420 560507.4783 -3.3143 -3.3560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 945000 WRITING COORDINATES TO DCD FILE MD.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 -21.2236 7.29369 29.596 7.29517 50.3154 103.554 29.5957 103.554 -6.84218 GPRESSURE: 946000 -15.3723 60.4442 41.642 -31.3489 114.154 115.273 36.9075 110.621 21.3925 PRESSAVG: 946000 -16.7103 -28.7307 14.6419 -28.7308 -10.7512 -3.547 14.6419 -3.54701 33.215 GPRESSAVG: 946000 -17.0883 -28.4291 15.0818 -29.0087 -10.6305 -3.96464 13.6784 -3.2287 33.2063 TIMING: 946000 CPU: 2460.89, 0.00258831/step Wall: 2460.89, 0.00258831/step, 6.5096 hours remaining, 211.554688 MB of memory in use. ENERGY: 946000 572.3046 1744.4122 1757.8163 100.0152 -212333.7883 18258.7466 0.0000 0.0000 34557.5431 -155342.9504 299.7009 -189900.4935 -155248.1066 299.7394 7.4166 40.0581 562065.9594 1.9178 1.8292 PRESSURE: 947000 -210.328 14.079 -37.8707 14.0781 138.807 111.342 -37.8728 111.342 158.447 GPRESSURE: 947000 -152.646 -22.7134 24.62 53.8059 145.316 89.9287 -160.916 132.868 188.587 PRESSAVG: 947000 -2.84922 35.1261 30.7411 35.1261 7.52626 -6.97594 30.7411 -6.9759 -5.78908 GPRESSAVG: 947000 -2.44611 34.8881 30.5875 35.2427 7.10948 -7.01628 30.9007 -7.16908 -5.75527 TIMING: 947000 CPU: 2463.45, 0.0025612/step Wall: 2463.45, 0.0025612/step, 6.44072 hours remaining, 211.554688 MB of memory in use. ENERGY: 947000 607.3555 1776.2295 1729.7799 86.4286 -212644.8198 18377.1062 0.0000 0.0000 34426.4153 -155641.5047 298.5637 -190067.9200 -155549.6887 298.6174 28.9752 60.4194 560322.2231 -0.3707 -0.3640 PRESSURE: 948000 -413.551 -211.805 84.1938 -211.805 43.178 -26.7308 84.1926 -26.7309 -212.225 GPRESSURE: 948000 -373.969 -132.291 160.471 -207.114 79.4293 -75.8846 124.398 -19.4016 -194.295 PRESSAVG: 948000 -4.22084 15.222 -21.6839 15.222 3.23581 5.1963 -21.684 5.19626 -2.4377 GPRESSAVG: 948000 -4.19663 15.7343 -21.7843 15.0532 2.75192 5.28098 -21.4063 5.28345 -2.19309 TIMING: 948000 CPU: 2466.02, 0.00257111/step Wall: 2466.02, 0.00257111/step, 6.46491 hours remaining, 211.554688 MB of memory in use. ENERGY: 948000 577.4217 1784.6909 1726.0178 101.0488 -212074.7679 17865.5369 0.0000 0.0000 34513.0904 -155506.9614 299.3154 -190020.0519 -155410.9813 298.5751 -194.1994 -162.9449 561450.8109 -1.1409 -1.2126 LDB: ============= START OF LOAD BALANCING ============== 2470.05 LDB: ============== END OF LOAD BALANCING =============== 2470.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2470.05 LDB: ============= START OF LOAD BALANCING ============== 2470.31 LDB: Largest compute 5795 load 0.020781 is 17.5% of average load 0.119016 LDB: Average compute 0.001339 is 1.1% of average load 0.119016 LDB: TIME 2470.32 LOAD: AVG 0.119016 MAX 0.164499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 2470.32 LOAD: AVG 0.119016 MAX 0.164499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 2470.32 LOAD: AVG 0.119016 MAX 0.164499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: ============== END OF LOAD BALANCING =============== 2470.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2470.32 PRESSURE: 949000 213.366 4.02928 59.842 4.03047 14.4333 126.722 59.8414 126.723 46.5648 GPRESSURE: 949000 211.492 4.63533 3.33659 5.81248 4.30481 70.4379 93.022 147.745 161.323 PRESSAVG: 949000 -37.7479 -9.29293 -4.77593 -9.29288 11.4938 4.56179 -4.77592 4.56178 17.1016 GPRESSAVG: 949000 -38.0138 -9.61583 -5.0364 -9.15787 11.6186 5.06186 -4.63755 4.28236 17.2038 TIMING: 949000 CPU: 2468.6, 0.00258374/step Wall: 2468.6, 0.00258374/step, 6.49596 hours remaining, 211.226562 MB of memory in use. ENERGY: 949000 592.0235 1745.1488 1741.8129 104.2518 -212453.3022 18359.9675 0.0000 0.0000 34430.7277 -155479.3699 298.6011 -189910.0976 -155383.7288 299.0806 91.4546 125.7067 560237.9218 -3.0508 -3.0638 PRESSURE: 950000 -93.7968 8.38705 122.687 8.38656 -15.9239 149.905 122.687 149.905 28.8381 GPRESSURE: 950000 -73.0429 21.8496 156.982 13.9203 18.349 87.3731 137.738 145.321 67.6936 PRESSAVG: 950000 7.45809 36.3092 -8.99178 36.3092 -8.90792 4.99268 -8.99177 4.99268 14.449 GPRESSAVG: 950000 7.39334 36.5493 -8.65035 36.5332 -8.82454 4.92963 -9.39634 5.04876 14.4035 TIMING: 950000 CPU: 2471.17, 0.00256907/step Wall: 2471.17, 0.00256907/step, 6.45836 hours remaining, 211.226562 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: 950000 600.7632 1832.2520 1748.6994 102.7284 -212532.3749 18271.4638 0.0000 0.0000 34688.7284 -155287.7396 300.8386 -189976.4680 -155195.2251 299.5451 -26.9609 4.3332 563639.6948 4.3331 4.3241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 950000 WRITING COORDINATES TO DCD FILE MD.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 -95.5251 -33.6566 -36.1267 -33.6562 224.21 113.55 -36.1269 113.549 121.42 GPRESSURE: 951000 -96.3093 -120.793 -72.6807 17.6076 241.283 133.233 -28.6615 90.3005 198.17 PRESSAVG: 951000 21.6113 36.4218 4.78338 36.4218 -0.367579 8.00721 4.78335 8.0072 -15.3691 GPRESSAVG: 951000 21.9006 36.7022 4.80282 36.0338 -0.287332 7.65277 4.90315 8.43835 -15.6377 TIMING: 951000 CPU: 2473.76, 0.00258663/step Wall: 2473.76, 0.00258663/step, 6.50179 hours remaining, 211.226562 MB of memory in use. ENERGY: 951000 608.1136 1820.4704 1745.3472 94.0451 -211962.2993 18290.6862 0.0000 0.0000 34481.3744 -154922.2624 299.0404 -189403.6368 -154829.7368 299.9668 83.3681 114.3813 564258.3001 1.9582 1.9918 PRESSURE: 952000 287.842 132.116 -143.797 132.116 -136.459 93.4151 -143.797 93.4151 55.3339 GPRESSURE: 952000 290.017 242.369 -151.889 56.3392 -112.624 73.0022 -73.7936 139.458 124.342 PRESSAVG: 952000 0.96995 2.63523 0.583224 2.63524 -30.9918 26.4342 0.583229 26.4342 30.7285 GPRESSAVG: 952000 1.03718 2.48066 0.624644 2.82861 -30.9775 27.075 0.282475 25.9817 30.7029 TIMING: 952000 CPU: 2476.32, 0.00256499/step Wall: 2476.32, 0.00256499/step, 6.44669 hours remaining, 211.226562 MB of memory in use. ENERGY: 952000 591.0801 1834.8665 1728.7436 105.6353 -211905.5655 18219.2224 0.0000 0.0000 34626.2852 -154799.7325 300.2971 -189426.0176 -154700.8223 301.5370 68.9056 100.5784 560716.8533 0.2356 0.2542 LDB: ============= START OF LOAD BALANCING ============== 2480.36 LDB: ============== END OF LOAD BALANCING =============== 2480.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2480.36 LDB: ============= START OF LOAD BALANCING ============== 2480.61 LDB: Largest compute 5795 load 0.019559 is 16.4% of average load 0.118961 LDB: Average compute 0.001338 is 1.1% of average load 0.118961 LDB: TIME 2480.62 LOAD: AVG 0.118961 MAX 0.164506 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.277 MB LDB: TIME 2480.62 LOAD: AVG 0.118961 MAX 0.164506 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.352 MB LDB: TIME 2480.62 LOAD: AVG 0.118961 MAX 0.164506 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2480.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2480.62 PRESSURE: 953000 -183.039 36.7969 -72.471 36.7966 -249.779 -7.56046 -72.4705 -7.55922 -215.233 GPRESSURE: 953000 -186.894 107.873 -73.5893 -12.2883 -125.552 43.8645 5.30458 26.3178 -230.505 PRESSAVG: 953000 24.841 6.12034 -8.2252 6.12037 -39.9755 -9.26726 -8.22522 -9.26724 14.5338 GPRESSAVG: 953000 24.9777 5.83468 -8.01347 6.5663 -40.0319 -9.76508 -8.05295 -8.80154 14.3437 TIMING: 953000 CPU: 2478.9, 0.00257529/step Wall: 2478.9, 0.00257529/step, 6.47186 hours remaining, 211.082031 MB of memory in use. ENERGY: 953000 616.0174 1731.6090 1723.7730 102.8867 -211989.8245 17926.9027 0.0000 0.0000 34743.2162 -155145.4195 301.3112 -189888.6357 -155045.9304 300.8961 -216.0171 -180.9835 562272.0604 -0.2002 -0.2369 PRESSURE: 954000 47.5833 65.792 -95.6577 65.793 -46.3866 132.779 -95.6572 132.779 212.053 GPRESSURE: 954000 90.469 33.9476 -176.753 123.791 -46.5648 62.715 -43.0069 146.222 268.819 PRESSAVG: 954000 16.2039 3.00236 5.2002 3.00237 2.99272 -28.6008 5.2002 -28.6008 -11.716 GPRESSAVG: 954000 16.3614 3.54091 5.50539 2.81116 2.82625 -28.4013 5.20406 -28.5289 -11.6818 TIMING: 954000 CPU: 2481.46, 0.00256541/step Wall: 2481.46, 0.00256541/step, 6.4463 hours remaining, 211.082031 MB of memory in use. ENERGY: 954000 602.8862 1717.9026 1752.4704 106.7828 -212270.8951 18320.7159 0.0000 0.0000 34345.5670 -155424.5701 297.8626 -189770.1372 -155333.1774 299.0387 71.0833 104.2410 561074.2455 2.4935 2.5019 PRESSURE: 955000 326.511 -239.919 -35.3789 -239.92 -243.836 -20.5542 -35.3798 -20.5533 299.007 GPRESSURE: 955000 306.422 -170.97 -89.8732 -188.598 -121.702 -23.502 -44.1358 22.0181 295.783 PRESSAVG: 955000 -13.0325 -20.179 -7.42486 -20.179 -20.622 12.6635 -7.42484 12.6635 24.3743 GPRESSAVG: 955000 -13.4258 -20.4972 -7.91301 -20.5966 -20.2939 12.6502 -7.32576 12.2714 24.4426 TIMING: 955000 CPU: 2484.04, 0.00257556/step Wall: 2484.04, 0.00257556/step, 6.4711 hours remaining, 211.082031 MB of memory in use. ENERGY: 955000 609.1245 1763.5662 1734.6686 105.4049 -212302.0439 18420.1029 0.0000 0.0000 34162.6646 -155506.5121 296.2763 -189669.1767 -155413.3524 298.5743 127.2274 160.1677 561189.1924 -3.0934 -3.0924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 955000 WRITING COORDINATES TO DCD FILE MD.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 41.9863 90.8932 18.9635 90.8938 -147.719 -32.1877 18.9637 -32.1868 -145.489 GPRESSURE: 956000 47.2592 67.7867 28.6491 87.1745 -101.64 -151.53 -73.953 20.7714 -114.731 PRESSAVG: 956000 -5.87498 -5.21452 10.1587 -5.21452 -28.0828 32.4573 10.1587 32.4573 32.2613 GPRESSAVG: 956000 -5.72848 -4.42666 10.7693 -5.33686 -28.3627 32.5638 9.4066 32.4085 32.5328 TIMING: 956000 CPU: 2487.03, 0.00298857/step Wall: 2487.03, 0.00298857/step, 7.50794 hours remaining, 211.082031 MB of memory in use. ENERGY: 956000 629.9509 1808.2642 1732.1238 98.8421 -212339.4879 18319.0376 0.0000 0.0000 34426.8386 -155324.4307 298.5674 -189751.2693 -155235.9309 298.4270 -83.7406 -56.3705 564797.7733 -0.5655 -0.5194 LDB: ============= START OF LOAD BALANCING ============== 2491.06 LDB: ============== END OF LOAD BALANCING =============== 2491.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2491.06 LDB: ============= START OF LOAD BALANCING ============== 2491.32 LDB: Largest compute 5795 load 0.020041 is 16.8% of average load 0.119015 LDB: Average compute 0.001341 is 1.1% of average load 0.119015 LDB: TIME 2491.32 LOAD: AVG 0.119015 MAX 0.162836 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.141 MB LDB: TIME 2491.33 LOAD: AVG 0.119015 MAX 0.162836 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: TIME 2491.33 LOAD: AVG 0.119015 MAX 0.162836 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: ============== END OF LOAD BALANCING =============== 2491.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2491.33 PRESSURE: 957000 -249.667 -62.1154 31.549 -62.1152 -146.745 63.3904 31.5474 63.3903 -152.57 GPRESSURE: 957000 -179.008 -60.8091 39.5648 -25.6127 -124.647 -23.4447 12.0166 117.728 -148.378 PRESSAVG: 957000 0.860302 -23.7736 25.6356 -23.7736 12.2323 7.514 25.6356 7.51401 10.6682 GPRESSAVG: 957000 0.93847 -24.2091 25.6693 -23.3364 12.0018 8.01374 25.9989 7.43671 10.489 TIMING: 957000 CPU: 2489.61, 0.00258423/step Wall: 2489.61, 0.00258423/step, 6.49145 hours remaining, 210.574219 MB of memory in use. ENERGY: 957000 612.4185 1811.3076 1721.2697 87.1495 -212125.3058 17982.9673 0.0000 0.0000 34738.6797 -155171.5136 301.2718 -189910.1932 -155072.8731 299.9431 -182.9943 -150.6776 562694.7987 7.9202 7.8098 PRESSURE: 958000 214.221 -206.74 -62.7989 -206.741 -80.5609 141.718 -62.8002 141.718 -84.7336 GPRESSURE: 958000 252.006 -233.673 -40.3288 -159.09 -30.7422 141.066 -28.8874 84.8695 -86.5293 PRESSAVG: 958000 43.2871 -52.8829 9.86167 -52.8829 41.7071 34.4665 9.86168 34.4665 -68.7386 GPRESSAVG: 958000 43.1184 -52.9144 9.02634 -53.0841 41.9641 34.6636 10.0449 34.4642 -68.84 TIMING: 958000 CPU: 2492.17, 0.0025609/step Wall: 2492.17, 0.0025609/step, 6.43213 hours remaining, 210.574219 MB of memory in use. ENERGY: 958000 595.4788 1815.0356 1735.1914 91.9114 -211976.4920 18117.0536 0.0000 0.0000 34603.7998 -155018.0215 300.1021 -189621.8212 -154919.3415 299.8014 16.3089 44.9114 560986.2470 5.4185 5.4141 PRESSURE: 959000 8.83106 90.1582 -192.274 90.1585 10.2077 -167.019 -192.274 -167.019 -71.4283 GPRESSURE: 959000 55.6106 206.656 -247.213 8.90815 50.3247 -166.659 -83.9674 -158.106 -65.6399 PRESSAVG: 959000 18.2297 -20.8274 -18.6289 -20.8275 6.99582 -2.4541 -18.6289 -2.45413 -36.638 GPRESSAVG: 959000 18.4093 -20.8807 -17.8907 -20.5014 6.52049 -2.79691 -18.8958 -2.97906 -36.4551 TIMING: 959000 CPU: 2494.74, 0.00256552/step Wall: 2494.74, 0.00256552/step, 6.44302 hours remaining, 210.574219 MB of memory in use. ENERGY: 959000 616.4197 1832.4144 1739.7219 108.3044 -212038.5587 17992.0421 0.0000 0.0000 34784.2040 -154965.4523 301.6667 -189749.6563 -154874.8699 300.2793 -17.4632 13.4318 560562.5631 -3.8041 -3.8417 WRITING VELOCITIES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 960000 WRITING COORDINATES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART COORDINATES PRESSURE: 960000 119.747 47.1213 -59.2496 47.1207 39.2704 -228.559 -59.251 -228.559 112.1 GPRESSURE: 960000 106.93 33.4752 32.8476 24.8741 103.947 -270.856 -111.246 -235.943 168.898 PRESSAVG: 960000 -19.4723 -19.4129 27.5607 -19.4128 20.1419 -24.1207 27.5607 -24.1208 -4.99978 GPRESSAVG: 960000 -19.4829 -19.3132 27.547 -20.018 20.2789 -24.6066 27.9926 -23.3175 -5.08172 TIMING: 960000 CPU: 2497.45, 0.002708/step Wall: 2497.45, 0.002708/step, 6.80009 hours remaining, 210.574219 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: 960000 637.8814 1748.1221 1744.2035 99.0227 -212226.0540 18391.7135 0.0000 0.0000 34486.3946 -155118.7162 299.0839 -189605.1107 -155024.7331 300.3310 90.3724 126.5915 562790.4489 -1.4434 -1.4286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 960000 LDB: ============= START OF LOAD BALANCING ============== 2501.48 LDB: ============== END OF LOAD BALANCING =============== 2501.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2501.48 LDB: ============= START OF LOAD BALANCING ============== 2501.74 LDB: Largest compute 5795 load 0.021809 is 18.3% of average load 0.118921 LDB: Average compute 0.001344 is 1.1% of average load 0.118921 LDB: TIME 2501.74 LOAD: AVG 0.118921 MAX 0.161871 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.055 MB LDB: TIME 2501.74 LOAD: AVG 0.118921 MAX 0.161871 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: TIME 2501.74 LOAD: AVG 0.118921 MAX 0.161871 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: ============== END OF LOAD BALANCING =============== 2501.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2501.75 PRESSURE: 961000 -76.0142 -99.2679 -103.596 -99.2674 68.897 -51.2403 -103.596 -51.2416 -27.0841 GPRESSURE: 961000 -43.3314 -34.4336 -129.89 -114.585 110.398 -111.326 -117.48 -84.17 -16.5412 PRESSAVG: 961000 -21.714 -3.38279 -0.135166 -3.38274 4.8833 -18.597 -0.135158 -18.597 13.3649 GPRESSAVG: 961000 -21.8478 -3.14146 -0.481184 -3.25107 4.74195 -18.627 -0.0139957 -18.438 13.7614 TIMING: 961000 CPU: 2500.02, 0.0025718/step Wall: 2500.02, 0.0025718/step, 6.45735 hours remaining, 211.539062 MB of memory in use. ENERGY: 961000 614.6329 1823.9303 1710.5565 101.6077 -211913.6227 18044.6041 0.0000 0.0000 34554.4200 -155063.8711 299.6739 -189618.2911 -154983.6746 299.8131 -11.4004 16.8419 560574.8606 -1.1553 -1.1148 PRESSURE: 962000 -196.976 51.4502 -2.31341 51.4492 -50.3848 123.066 -2.31267 123.065 160.986 GPRESSURE: 962000 -190.657 71.5132 15.1712 -23.1041 53.0802 68.6511 -0.133929 140.749 153.029 PRESSAVG: 962000 -31.0095 27.1726 1.08392 27.1726 16.5886 -3.99715 1.08394 -3.99715 13.0256 GPRESSAVG: 962000 -31.0624 27.1788 1.30676 27.137 16.7094 -3.56784 0.617999 -4.50973 13.0209 TIMING: 962000 CPU: 2502.58, 0.0025632/step Wall: 2502.58, 0.0025632/step, 6.43506 hours remaining, 211.742188 MB of memory in use. ENERGY: 962000 568.4344 1816.4782 1739.9602 102.3129 -212115.3911 18187.4365 0.0000 0.0000 34287.0467 -155413.7222 297.3550 -189700.7689 -155319.2754 299.3134 -28.7915 5.1507 563318.0802 -0.4651 -0.4440 PRESSURE: 963000 -13.9414 18.133 11.0073 18.1329 51.3035 9.02002 11.0065 9.02068 -30.2152 GPRESSURE: 963000 30.3904 76.0226 -57.4209 4.02683 49.9618 73.9494 119.456 -41.8983 26.3256 PRESSAVG: 963000 -13.6442 24.3783 -6.12662 24.3783 21.3031 34.6036 -6.12663 34.6036 2.45362 GPRESSAVG: 963000 -13.4425 23.972 -5.76844 24.4386 21.0066 34.7197 -6.11541 34.5711 2.56817 TIMING: 963000 CPU: 2505.15, 0.00256627/step Wall: 2505.15, 0.00256627/step, 6.44204 hours remaining, 211.742188 MB of memory in use. ENERGY: 963000 637.6549 1765.9455 1746.0628 98.9683 -212150.4930 18358.4162 0.0000 0.0000 34384.7298 -155158.7154 298.2022 -189543.4452 -155073.1964 298.9781 2.3823 35.5593 561734.3235 3.3709 3.3774 PRESSURE: 964000 -284.972 -78.7419 -102.429 -78.7427 -412.05 82.8304 -102.43 82.8306 110.425 GPRESSURE: 964000 -236.762 -66.3212 -32.0691 -52.3336 -351.96 -13.2462 -219.736 111.848 94.5133 PRESSAVG: 964000 -3.08298 20.4517 24.0045 20.4517 14.8416 -8.02175 24.0045 -8.02173 -16.3764 GPRESSAVG: 964000 -3.31785 20.4332 23.8483 20.8006 14.8903 -8.52467 24.0627 -8.05568 -16.336 TIMING: 964000 CPU: 2507.72, 0.00256925/step Wall: 2507.72, 0.00256925/step, 6.44882 hours remaining, 211.742188 MB of memory in use. ENERGY: 964000 586.5997 1775.5216 1722.3997 101.7250 -211887.4768 17805.2370 0.0000 0.0000 34562.0456 -155333.9482 299.7400 -189895.9938 -155239.4167 299.1709 -195.5327 -164.7360 560891.7661 -1.5393 -1.5879 LDB: ============= START OF LOAD BALANCING ============== 2511.76 LDB: ============== END OF LOAD BALANCING =============== 2511.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2511.76 LDB: ============= START OF LOAD BALANCING ============== 2512.02 LDB: Largest compute 5795 load 0.022356 is 18.8% of average load 0.119019 LDB: Average compute 0.001344 is 1.1% of average load 0.119019 LDB: TIME 2512.02 LOAD: AVG 0.119019 MAX 0.163557 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.633 MB LDB: TIME 2512.02 LOAD: AVG 0.119019 MAX 0.163557 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.637 MB LDB: TIME 2512.02 LOAD: AVG 0.119019 MAX 0.163557 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2512.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2512.03 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 965000 WRITING COORDINATES TO RESTART FILE AT STEP 965000 FINISHED WRITING RESTART COORDINATES PRESSURE: 965000 57.4214 -64.4266 103.932 -64.4268 -140.433 -25.3373 103.932 -25.3369 -106.367 GPRESSURE: 965000 130.873 -50.4848 98.9988 -140.808 -112.613 -65.0965 67.8445 -11.7934 -105.725 PRESSAVG: 965000 8.5137 -8.08599 -2.66595 -8.08599 1.28404 -11.2558 -2.66594 -11.2558 -33.0559 GPRESSAVG: 965000 8.5299 -7.55155 -2.69868 -8.57985 1.12973 -11.0196 -2.09999 -11.2256 -33.1241 TIMING: 965000 CPU: 2510.32, 0.00260034/step Wall: 2510.32, 0.00260034/step, 6.52614 hours remaining, 211.480469 MB of memory in use. ENERGY: 965000 576.3032 1786.0615 1743.0397 107.9105 -212305.0040 18226.9489 0.0000 0.0000 34519.1571 -155345.5830 299.3680 -189864.7401 -155253.1911 299.1965 -63.1259 -29.1548 561614.1531 -7.7527 -7.8215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 965000 WRITING VELOCITIES TO RESTART FILE AT STEP 965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 966000 18.0592 95.4325 -3.02012 95.4315 58.9487 164.39 -3.01928 164.39 -22.4696 GPRESSURE: 966000 55.5303 36.3412 -51.3596 145.712 119.24 66.7437 28.1549 185.297 -19.8086 PRESSAVG: 966000 -15.6485 -11.1511 -2.55481 -11.1511 -11.1524 42.5512 -2.55483 42.5512 16.6682 GPRESSAVG: 966000 -15.7032 -11.6367 -2.14137 -10.9123 -11.1738 42.567 -2.99593 42.7828 16.5781 TIMING: 966000 CPU: 2512.89, 0.00256979/step Wall: 2512.89, 0.00256979/step, 6.44876 hours remaining, 211.480469 MB of memory in use. ENERGY: 966000 601.3835 1852.0901 1730.0375 100.9342 -212795.6053 18366.3960 0.0000 0.0000 34451.2055 -155693.5586 298.7787 -190144.7641 -155603.9233 298.8436 18.1794 51.6540 562005.9756 -3.3775 -3.4330 PRESSURE: 967000 -300.628 74.4246 -63.5483 74.4251 -327.303 182.649 -63.5469 182.651 -134.533 GPRESSURE: 967000 -255.885 48.7191 -90.908 14.382 -279.319 130.68 -71.6435 97.2838 -126.534 PRESSAVG: 967000 -7.56012 11.2137 -0.622908 11.2137 -24.912 -1.67057 -0.622902 -1.67057 15.2931 GPRESSAVG: 967000 -7.62817 11.0619 -0.908609 10.9164 -24.9785 -1.83549 -0.8634 -1.96052 15.6753 TIMING: 967000 CPU: 2515.45, 0.00256357/step Wall: 2515.45, 0.00256357/step, 6.43243 hours remaining, 211.480469 MB of memory in use. ENERGY: 967000 593.2158 1784.8144 1743.1523 100.0114 -212090.1066 17807.7791 0.0000 0.0000 34422.7796 -155638.3541 298.5322 -190061.1337 -155547.1943 298.3426 -254.1549 -220.5796 561843.5956 -5.7263 -5.6438 PRESSURE: 968000 -339.183 -1.50553 97.9649 -1.507 29.7391 -102.834 97.9647 -102.832 -235.006 GPRESSURE: 968000 -294.499 9.3353 59.886 -7.29488 59.7088 -117.195 117.672 -90.8821 -214.01 PRESSAVG: 968000 -45.1382 -19.3765 -15.1141 -19.3765 33.1163 29.1622 -15.1141 29.1622 2.90024 GPRESSAVG: 968000 -44.9163 -19.8105 -15.2801 -19.2619 32.9451 29.1755 -14.7701 29.4419 2.72189 TIMING: 968000 CPU: 2518.01, 0.00256151/step Wall: 2518.01, 0.00256151/step, 6.42653 hours remaining, 211.480469 MB of memory in use. ENERGY: 968000 596.4402 1775.7820 1752.1142 104.7532 -212268.7964 17961.5406 0.0000 0.0000 34478.2252 -155599.9410 299.0130 -190078.1662 -155511.0636 298.9505 -181.4833 -149.6000 560340.0284 -3.0405 -3.0831 LDB: ============= START OF LOAD BALANCING ============== 2522.04 LDB: ============== END OF LOAD BALANCING =============== 2522.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2522.04 LDB: ============= START OF LOAD BALANCING ============== 2522.3 LDB: Largest compute 5795 load 0.022292 is 18.7% of average load 0.119003 LDB: Average compute 0.001346 is 1.1% of average load 0.119003 LDB: TIME 2522.3 LOAD: AVG 0.119003 MAX 0.162171 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.566 MB LDB: TIME 2522.3 LOAD: AVG 0.119003 MAX 0.162171 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.566 MB LDB: TIME 2522.3 LOAD: AVG 0.119003 MAX 0.162171 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2522.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2522.31 PRESSURE: 969000 18.956 98.8454 74.0743 98.8446 -3.23061 -45.7449 74.0753 -45.7442 -55.0403 GPRESSURE: 969000 55.9507 75.1105 169.415 130.089 39.3103 7.66815 8.76423 -144.44 -41.4882 PRESSAVG: 969000 -29.9755 9.94527 11.3608 9.94528 19.0675 -11.1768 11.3608 -11.1768 19.2648 GPRESSAVG: 969000 -29.8933 10.1928 11.2241 9.99139 19.3522 -11.235 11.6223 -11.2516 18.9873 TIMING: 969000 CPU: 2520.58, 0.00256861/step Wall: 2520.58, 0.00256861/step, 6.44365 hours remaining, 211.285156 MB of memory in use. ENERGY: 969000 624.4357 1787.2898 1745.5733 105.9502 -212615.4486 18372.9241 0.0000 0.0000 34654.7924 -155324.4830 300.5443 -189979.2754 -155237.0412 298.7689 -13.1049 17.9242 561606.2069 2.7856 2.8154 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 970000 WRITING COORDINATES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART COORDINATES PRESSURE: 970000 173.193 -32.7556 -172.501 -32.7559 -88.1743 73.4899 -172.5 73.4903 -120.933 GPRESSURE: 970000 256.381 -7.85269 -86.9308 -45.7285 -69.7458 33.7443 -213.375 -35.1194 -105.321 PRESSAVG: 970000 -12.5181 2.15818 -2.53131 2.1582 1.04733 -17.7266 -2.53131 -17.7266 12.8501 GPRESSAVG: 970000 -12.4641 2.65844 -2.49923 1.82574 0.942665 -18.8164 -2.72919 -17.4125 13.065 TIMING: 970000 CPU: 2523.21, 0.0026333/step Wall: 2523.21, 0.0026333/step, 6.60519 hours remaining, 211.488281 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: 970000 613.2718 1848.9008 1730.6161 108.8718 -212112.1362 18176.4485 0.0000 0.0000 34442.6751 -155191.3521 298.7047 -189634.0272 -155097.0491 299.7030 -11.9713 27.1048 561214.0138 0.4598 0.5145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 970000 WRITING VELOCITIES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 971000 -171.55 104.316 20.5341 104.317 -374.668 37.3867 20.5329 37.3877 99.8682 GPRESSURE: 971000 -113.809 100.069 71.3251 54.3161 -328.286 39.7235 74.9306 88.6492 106.512 PRESSAVG: 971000 -4.98367 -10.3408 -34.5726 -10.3409 1.15311 -34.8809 -34.5726 -34.8809 0.589287 GPRESSAVG: 971000 -5.07953 -10.8427 -34.6091 -9.97142 0.964583 -33.9804 -34.5738 -35.1304 0.776985 TIMING: 971000 CPU: 2525.79, 0.00257225/step Wall: 2525.79, 0.00257225/step, 6.45134 hours remaining, 211.488281 MB of memory in use. ENERGY: 971000 612.9838 1810.9215 1715.8194 101.3103 -212200.4971 18157.6078 0.0000 0.0000 34458.0314 -155343.8229 298.8379 -189801.8543 -155249.9259 299.3296 -148.7831 -111.8610 563307.1356 -1.0804 -1.1127 PRESSURE: 972000 -267.401 27.9175 72.7298 27.9181 -191.971 153.511 72.7314 153.511 -124.961 GPRESSURE: 972000 -246.461 34.2742 36.8818 20.3825 -225.8 182.824 133.666 166.462 -6.44925 PRESSAVG: 972000 22.3462 -25.8549 28.5891 -25.8548 4.00584 1.26106 28.5891 1.26106 -25.1643 GPRESSAVG: 972000 22.5912 -25.38 28.7044 -26.0859 4.13352 1.21299 28.9675 1.67004 -25.3737 TIMING: 972000 CPU: 2528.35, 0.00256145/step Wall: 2528.35, 0.00256145/step, 6.42355 hours remaining, 211.488281 MB of memory in use. ENERGY: 972000 611.2044 1788.0974 1724.0929 100.3947 -211840.2758 17975.6568 0.0000 0.0000 34499.5177 -155141.3121 299.1977 -189640.8298 -155053.5315 299.7262 -194.7777 -159.5702 563955.5684 0.3959 0.4503 LDB: ============= START OF LOAD BALANCING ============== 2532.38 LDB: ============== END OF LOAD BALANCING =============== 2532.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2532.38 LDB: ============= START OF LOAD BALANCING ============== 2532.64 LDB: Largest compute 5795 load 0.022396 is 18.8% of average load 0.119009 LDB: Average compute 0.001343 is 1.1% of average load 0.119009 LDB: TIME 2532.64 LOAD: AVG 0.119009 MAX 0.165178 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.973 MB LDB: TIME 2532.64 LOAD: AVG 0.119009 MAX 0.165178 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.973 MB LDB: TIME 2532.64 LOAD: AVG 0.119009 MAX 0.165178 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2532.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2532.65 PRESSURE: 973000 195.124 -105.708 -124.358 -105.708 -9.03272 51.2212 -124.358 51.2211 54.1202 GPRESSURE: 973000 237.658 -125.563 -130.485 -45.1252 21.0107 44.9299 -96.5962 15.687 79.198 PRESSAVG: 973000 -31.9613 9.87872 -21.6341 9.87874 28.0101 -0.880385 -21.6341 -0.880382 -7.08443 GPRESSAVG: 973000 -32.2948 9.74866 -21.9136 9.81281 27.8547 -1.11901 -21.5744 -1.01219 -6.63245 TIMING: 973000 CPU: 2530.92, 0.00257516/step Wall: 2530.92, 0.00257516/step, 6.45722 hours remaining, 210.972656 MB of memory in use. ENERGY: 973000 597.1545 1781.2745 1695.6442 102.1311 -212400.7613 18511.9153 0.0000 0.0000 34404.2721 -155308.3697 298.3717 -189712.6418 -155217.0287 298.9893 80.0706 112.6221 561474.2962 -3.6785 -3.6908 PRESSURE: 974000 -81.3673 4.39624 -117.932 4.39588 94.6247 93.4408 -117.933 93.4393 36.3486 GPRESSURE: 974000 -41.2294 -65.7689 -87.8838 4.90177 157.096 54.4695 -140.053 53.581 19.3668 PRESSAVG: 974000 4.67905 -17.2475 -0.250021 -17.2475 9.94791 25.178 -0.250021 25.1781 14.5142 GPRESSAVG: 974000 4.82257 -17.3032 -0.0643184 -17.1652 10.0087 24.717 -0.370191 25.3297 14.2074 TIMING: 974000 CPU: 2533.49, 0.0025645/step Wall: 2533.49, 0.0025645/step, 6.42978 hours remaining, 210.972656 MB of memory in use. ENERGY: 974000 627.8366 1750.1374 1721.1945 91.8342 -212137.0219 18234.7926 0.0000 0.0000 34407.4361 -155303.7905 298.3991 -189711.2266 -155207.2414 298.9743 16.5353 45.0777 560846.4222 9.7137 9.6795 PRESSURE: 975000 210.516 -5.52067 4.25512 -5.5213 247.533 -61.4809 4.25498 -61.4795 254.039 GPRESSURE: 975000 232.978 -34.9094 -8.18749 63.4341 303.948 -110.76 57.7978 2.49613 271.847 PRESSAVG: 975000 19.9418 -19.3107 4.32693 -19.3106 -8.77142 -35.1491 4.32692 -35.1491 -17.6736 GPRESSAVG: 975000 19.965 -18.7789 4.42807 -19.5516 -8.82155 -34.4408 3.87753 -35.35 -17.7408 TIMING: 975000 CPU: 2536.05, 0.00255904/step Wall: 2536.05, 0.00255904/step, 6.41536 hours remaining, 210.972656 MB of memory in use. ENERGY: 975000 602.4031 1770.6817 1742.3048 109.6114 -212859.7117 18609.1212 0.0000 0.0000 34527.4428 -155498.1466 299.4399 -190025.5894 -155403.4683 299.2370 237.3627 269.5912 560785.9079 -2.1678 -2.1991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 975000 WRITING COORDINATES TO DCD FILE MD.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 -32.736 24.1279 -52.9929 24.1274 -279.011 107.616 -52.9933 107.618 -407.619 GPRESSURE: 976000 41.4965 -54.3742 11.9741 -40.7029 -236.785 188.483 -119.518 117.716 -414.12 PRESSAVG: 976000 18.5446 -0.877013 16.4356 -0.877013 -15.1052 -13.7545 16.4356 -13.7545 17.2758 GPRESSAVG: 976000 18.3336 -0.556491 16.3334 -1.19839 -15.0764 -13.5059 16.9459 -13.8312 17.3113 TIMING: 976000 CPU: 2538.62, 0.002575/step Wall: 2538.62, 0.002575/step, 6.45466 hours remaining, 210.972656 MB of memory in use. ENERGY: 976000 625.6363 1761.4345 1709.1702 94.0925 -211791.3922 17923.6104 0.0000 0.0000 34595.5823 -155081.8660 300.0308 -189677.4483 -154982.3588 299.5828 -239.7884 -203.1362 562930.3685 6.9050 6.8561 LDB: ============= START OF LOAD BALANCING ============== 2542.66 LDB: ============== END OF LOAD BALANCING =============== 2542.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2542.66 LDB: ============= START OF LOAD BALANCING ============== 2542.92 LDB: Largest compute 5795 load 0.022428 is 18.9% of average load 0.118971 LDB: Average compute 0.001348 is 1.1% of average load 0.118971 LDB: TIME 2542.92 LOAD: AVG 0.118971 MAX 0.165467 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.027 MB LDB: TIME 2542.92 LOAD: AVG 0.118971 MAX 0.165467 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 2542.92 LOAD: AVG 0.118971 MAX 0.165467 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: ============== END OF LOAD BALANCING =============== 2542.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2542.93 PRESSURE: 977000 109.616 -6.00071 118.056 -6.00151 13.8978 68.0645 118.054 68.0663 -45.4721 GPRESSURE: 977000 190.323 47.2808 51.8928 115.002 -23.3266 79.1492 109.961 12.9426 -3.2088 PRESSAVG: 977000 -8.76393 37.0645 9.2035 37.0645 -1.83181 6.49783 9.20348 6.49785 19.2908 GPRESSAVG: 977000 -8.76584 36.6832 9.11665 38.0566 -2.09801 5.87369 9.23265 6.84261 19.4908 TIMING: 977000 CPU: 2541.2, 0.0025774/step Wall: 2541.2, 0.0025774/step, 6.45996 hours remaining, 212.250000 MB of memory in use. ENERGY: 977000 609.1322 1750.6369 1718.6926 107.4954 -212162.8425 18257.0784 0.0000 0.0000 34518.7225 -155201.0845 299.3643 -189719.8070 -155109.8940 300.2036 26.0138 54.5959 562192.0687 2.8983 2.8756 PRESSURE: 978000 25.5648 -51.3379 121.935 -51.3378 351.4 11.5116 121.935 11.5121 71.1811 GPRESSURE: 978000 27.0462 -136.857 78.4075 20.4854 385.51 35.3792 103.165 -69.3087 130.746 PRESSAVG: 978000 10.1803 -11.5052 31.1267 -11.5052 20.8155 -27.6021 31.1266 -27.6021 -14.1471 GPRESSAVG: 978000 10.6451 -11.5169 31.1126 -11.8901 20.8133 -27.3336 30.9864 -27.8717 -14.282 TIMING: 978000 CPU: 2543.76, 0.0025572/step Wall: 2543.76, 0.0025572/step, 6.40863 hours remaining, 212.250000 MB of memory in use. ENERGY: 978000 593.2366 1791.9622 1724.5628 111.3650 -212466.8317 18441.0246 0.0000 0.0000 34523.4572 -155281.2233 299.4053 -189804.6805 -155195.8043 299.4889 149.3818 181.1009 560720.7635 5.6163 5.7255 PRESSURE: 979000 163.348 -18.6357 144.932 -18.6352 86.6657 50.0173 144.932 50.0159 29.9725 GPRESSURE: 979000 210.517 6.01942 79.5682 -89.798 150.775 6.04261 178.496 87.0872 38.6202 PRESSAVG: 979000 -15.0939 -1.67265 35.1625 -1.67266 -9.6487 9.29832 35.1625 9.29825 39.277 GPRESSAVG: 979000 -15.1706 -1.99516 35.174 -1.33477 -9.35454 9.83666 34.939 9.1658 39.0208 TIMING: 979000 CPU: 2546.32, 0.00256428/step Wall: 2546.32, 0.00256428/step, 6.42566 hours remaining, 212.250000 MB of memory in use. ENERGY: 979000 581.6201 1714.2385 1715.9875 111.0257 -212068.0122 18390.9421 0.0000 0.0000 34459.1302 -155095.0681 298.8474 -189554.1983 -155004.7757 299.2625 93.3287 133.3043 561277.9110 4.8448 4.8319 PRESSURE: 980000 -155.638 92.0591 52.2992 92.0597 -251.038 -45.8011 52.2993 -45.8 -48.8441 GPRESSURE: 980000 -38.6853 75.7032 86.6271 99.0435 -242.603 -26.4667 15.866 -89.6927 -84.4703 PRESSAVG: 980000 17.0808 -29.6134 -0.777301 -29.6134 -1.93813 -18.4838 -0.777326 -18.4838 -3.08143 GPRESSAVG: 980000 17.0368 -29.1817 -0.971723 -30.0634 -2.25617 -18.5256 -0.41357 -18.6305 -2.66712 TIMING: 980000 CPU: 2548.88, 0.00256435/step Wall: 2548.88, 0.00256435/step, 6.42512 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: 980000 604.7108 1831.7963 1752.8060 101.1086 -212431.4751 18090.2474 0.0000 0.0000 34324.5955 -155726.2105 297.6807 -190050.8060 -155633.4160 299.1163 -151.8400 -121.9196 563074.2082 4.0204 4.0378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 980000 WRITING COORDINATES TO DCD FILE MD.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 ============== 2552.94 LDB: ============== END OF LOAD BALANCING =============== 2552.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2552.94 LDB: ============= START OF LOAD BALANCING ============== 2553.2 LDB: Largest compute 5795 load 0.022718 is 19.1% of average load 0.119036 LDB: Average compute 0.001350 is 1.1% of average load 0.119036 LDB: TIME 2553.21 LOAD: AVG 0.119036 MAX 0.165099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 2553.21 LOAD: AVG 0.119036 MAX 0.165099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 2553.21 LOAD: AVG 0.119036 MAX 0.165099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: ============== END OF LOAD BALANCING =============== 2553.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2553.21 PRESSURE: 981000 -54.1182 186.459 28.8285 186.46 33.1613 92.7119 28.8287 92.7107 -27.3167 GPRESSURE: 981000 -29.5508 202.771 -56.5597 210.635 15.9302 101.892 64.8069 143.624 59.4954 PRESSAVG: 981000 -4.96382 -10.4666 -14.8259 -10.4666 17.4308 -6.817 -14.8259 -6.81703 -10.9215 GPRESSAVG: 981000 -4.93131 -10.6968 -14.4943 -10.2834 17.4485 -6.89026 -15.0536 -6.87356 -11.0799 TIMING: 981000 CPU: 2551.49, 0.00260616/step Wall: 2551.49, 0.00260616/step, 6.52916 hours remaining, 211.355469 MB of memory in use. ENERGY: 981000 624.3941 1787.6389 1741.3592 91.0683 -212075.7382 18151.3937 0.0000 0.0000 34143.4851 -155536.3989 296.1100 -189679.8840 -155448.4147 298.6868 -16.0912 15.2916 562591.2791 0.5152 0.4791 PRESSURE: 982000 126.501 60.9584 -35.9718 60.9574 -210.121 24.5442 -35.9723 24.5455 -210.461 GPRESSURE: 982000 169.622 49.8052 -56.707 81.4917 -160.314 10.606 -47.9378 -1.92023 -197.328 PRESSAVG: 982000 10.466 14.3283 18.7463 14.3283 -2.53784 -1.37852 18.7463 -1.37857 -3.5167 GPRESSAVG: 982000 10.2275 14.1113 18.7729 14.4135 -2.34108 -1.2284 18.6468 -1.07898 -3.42672 TIMING: 982000 CPU: 2554.06, 0.00257123/step Wall: 2554.06, 0.00257123/step, 6.44094 hours remaining, 211.355469 MB of memory in use. ENERGY: 982000 603.1692 1774.6163 1753.4314 105.3100 -212382.7323 18083.0581 0.0000 0.0000 34383.7641 -155679.3831 298.1938 -190063.1472 -155586.4185 298.8693 -98.0270 -62.6734 562355.4294 1.4705 1.4866 PRESSURE: 983000 -37.012 31.9929 16.2264 31.9932 -268.196 -52.8429 16.2261 -52.8447 -192.118 GPRESSURE: 983000 -32.8796 83.5951 107.905 27.9353 -180.534 -103.55 -38.7389 -78.6137 -187.527 PRESSAVG: 983000 14.529 16.9554 -16.5213 16.9554 21.5563 11.8509 -16.5213 11.8509 -27.3184 GPRESSAVG: 983000 14.5606 17.3892 -16.636 16.5166 21.9852 11.5877 -16.1122 12.0652 -27.7113 TIMING: 983000 CPU: 2556.61, 0.00255269/step Wall: 2556.61, 0.00255269/step, 6.39377 hours remaining, 211.355469 MB of memory in use. ENERGY: 983000 650.2503 1791.0644 1730.0146 103.6231 -212454.0175 18047.4890 0.0000 0.0000 34587.5246 -155544.0515 299.9610 -190131.5762 -155448.9813 298.5451 -165.7751 -133.6469 560878.5078 2.9223 2.9448 PRESSURE: 984000 -87.0519 222.039 156.433 222.038 -91.0993 -51.0971 156.432 -51.0959 155.948 GPRESSURE: 984000 -72.8707 282.295 167.525 224.92 -71.5125 -13.0299 57.981 -13.6853 226.306 PRESSAVG: 984000 5.98426 18.1981 18.868 18.1981 6.80484 -29.1672 18.868 -29.1672 -8.38232 GPRESSAVG: 984000 6.02043 18.1787 18.8241 18.3883 6.43472 -29.3086 18.6683 -29.6168 -8.03675 TIMING: 984000 CPU: 2559.17, 0.00256029/step Wall: 2559.17, 0.00256029/step, 6.41212 hours remaining, 211.355469 MB of memory in use. ENERGY: 984000 615.7492 1821.4465 1749.1399 97.0781 -212266.0800 18202.1873 0.0000 0.0000 34561.8994 -155218.5796 299.7387 -189780.4790 -155121.0003 299.6468 -7.4010 27.3075 562136.5871 1.4689 1.4728 LDB: ============= START OF LOAD BALANCING ============== 2563.21 LDB: ============== END OF LOAD BALANCING =============== 2563.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2563.21 LDB: ============= START OF LOAD BALANCING ============== 2563.47 LDB: Largest compute 5795 load 0.021881 is 18.4% of average load 0.119016 LDB: Average compute 0.001340 is 1.1% of average load 0.119016 LDB: TIME 2563.47 LOAD: AVG 0.119016 MAX 0.166455 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.773 MB LDB: TIME 2563.47 LOAD: AVG 0.119016 MAX 0.166455 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 2563.47 LOAD: AVG 0.119016 MAX 0.166455 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2563.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2563.48 WRITING COORDINATES TO DCD FILE MD.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: 985000 154.374 105.45 -25.2979 105.45 -175.933 -44.2877 -25.2969 -44.288 -177.23 GPRESSURE: 985000 162.838 94.3491 -46.5852 87.4213 -166.756 -0.971036 55.6933 -55.9555 -99.1736 PRESSAVG: 985000 37.2102 21.8729 20.2413 21.873 -12.3279 14.8548 20.2413 14.8547 -12.0341 GPRESSAVG: 985000 37.2081 21.8369 20.2452 21.7004 -12.455 14.7547 20.2043 15.3001 -11.8002 TIMING: 985000 CPU: 2561.82, 0.00264521/step Wall: 2561.82, 0.00264521/step, 6.62405 hours remaining, 211.742188 MB of memory in use. ENERGY: 985000 622.5825 1819.9003 1739.5280 96.4455 -212354.1953 18202.3546 0.0000 0.0000 34507.9475 -155365.4369 299.2708 -189873.3844 -155268.5691 298.8472 -66.2633 -34.3637 561106.0149 4.2827 4.3176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 985000 PRESSURE: 986000 -199.073 17.1987 -2.81297 17.1994 -95.6215 105.607 -2.81267 105.607 8.97482 GPRESSURE: 986000 -95.0652 42.9701 -40.2482 14.822 -124.442 46.7816 -38.4261 103.004 47.6885 PRESSAVG: 986000 24.8366 -31.781 12.1135 -31.781 -10.6306 13.6282 12.1135 13.6282 6.58109 GPRESSAVG: 986000 24.8319 -31.8096 12.1451 -31.0896 -10.5302 13.6224 11.9273 13.2496 6.43427 TIMING: 986000 CPU: 2564.38, 0.00256078/step Wall: 2564.38, 0.00256078/step, 6.41192 hours remaining, 211.742188 MB of memory in use. ENERGY: 986000 613.6847 1802.4503 1741.8334 97.8059 -212272.2672 18196.7251 0.0000 0.0000 34355.4320 -155464.3359 297.9481 -189819.7679 -155365.1511 299.3186 -95.2397 -57.2730 561606.4542 6.9290 6.9120 PRESSURE: 987000 188.338 39.1909 142.162 39.1907 -89.7431 -169.012 142.163 -169.012 -425.267 GPRESSURE: 987000 206.226 66.2149 201.627 -18.5883 -10.1855 -159.753 90.424 -148.174 -436.086 PRESSAVG: 987000 29.3644 16.5799 -12.4979 16.5799 -18.7802 41.7481 -12.4979 41.7481 11.2571 GPRESSAVG: 987000 29.2083 16.9112 -12.3715 16.0647 -18.8185 41.8989 -12.4079 41.9233 11.3748 TIMING: 987000 CPU: 2566.94, 0.00255536/step Wall: 2566.94, 0.00255536/step, 6.39763 hours remaining, 211.742188 MB of memory in use. ENERGY: 987000 604.7424 1704.4415 1754.7014 102.1879 -212222.1212 18268.4184 0.0000 0.0000 34521.4423 -155266.1874 299.3878 -189787.6297 -155177.0132 298.7900 -108.8906 -80.0149 562750.8141 7.2804 7.2549 PRESSURE: 988000 -377.394 228.864 9.3145 228.863 -34.5065 -4.27496 9.31493 -4.2738 62.8746 GPRESSURE: 988000 -337.942 193.18 47.1678 282.766 3.30391 -25.4532 -45.8881 -45.1729 87.9504 PRESSAVG: 988000 41.3329 -40.4283 -9.86828 -40.4283 -18.6229 13.3961 -9.86829 13.396 -17.8589 GPRESSAVG: 988000 41.1559 -40.6145 -10.1975 -40.1118 -18.5945 13.879 -9.87119 12.806 -17.8107 TIMING: 988000 CPU: 2569.49, 0.00255596/step Wall: 2569.49, 0.00255596/step, 6.39842 hours remaining, 211.742188 MB of memory in use. ENERGY: 988000 657.4668 1743.9314 1729.9976 101.1355 -212118.4191 18024.3503 0.0000 0.0000 34505.8839 -155355.6536 299.2529 -189861.5375 -155267.9156 299.2456 -116.3421 -82.2293 562026.3196 1.6170 1.5836 LDB: ============= START OF LOAD BALANCING ============== 2573.53 LDB: ============== END OF LOAD BALANCING =============== 2573.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2573.53 LDB: ============= START OF LOAD BALANCING ============== 2573.78 LDB: Largest compute 5795 load 0.022243 is 18.7% of average load 0.118959 LDB: Average compute 0.001340 is 1.1% of average load 0.118959 LDB: TIME 2573.79 LOAD: AVG 0.118959 MAX 0.166619 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 2573.79 LOAD: AVG 0.118959 MAX 0.166619 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 2573.79 LOAD: AVG 0.118959 MAX 0.166619 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: ============== END OF LOAD BALANCING =============== 2573.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2573.79 PRESSURE: 989000 -112.302 21.8807 -125.216 21.8811 -103.386 -27.2947 -125.215 -27.2946 -244.429 GPRESSURE: 989000 -138.703 30.3391 -92.0225 -19.5656 -44.0934 -58.7277 -42.9302 -15.7948 -185.658 PRESSAVG: 989000 -31.2743 -9.45325 13.8574 -9.45326 4.16582 -7.48747 13.8574 -7.48746 22.136 GPRESSAVG: 989000 -31.1728 -9.70145 13.3964 -9.46756 4.02251 -8.04561 13.9662 -6.80262 22.3244 TIMING: 989000 CPU: 2572.06, 0.00257163/step Wall: 2572.06, 0.00257163/step, 6.43694 hours remaining, 213.539062 MB of memory in use. ENERGY: 989000 618.7804 1723.1183 1766.9030 98.8641 -212192.3087 18077.4924 0.0000 0.0000 34364.3574 -155542.7930 298.0255 -189907.1504 -155448.0232 298.8604 -153.3723 -122.8180 561574.1946 -1.6575 -1.6086 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 990000 WRITING COORDINATES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART COORDINATES PRESSURE: 990000 456.19 -186.19 -33.4326 -186.191 209.226 -24.3619 -33.4323 -24.3627 23.9767 GPRESSURE: 990000 441.627 -195.151 -27.7447 -164.644 229.972 -54.7334 43.0754 -3.54194 134.171 PRESSAVG: 990000 17.4103 -25.505 -18.5401 -25.5049 -6.24715 -14.2389 -18.5401 -14.2389 -1.52459 GPRESSAVG: 990000 17.3659 -25.3537 -17.971 -25.4342 -6.17251 -13.7305 -18.6799 -14.4343 -1.77075 TIMING: 990000 CPU: 2574.65, 0.00258192/step Wall: 2574.65, 0.00258192/step, 6.46198 hours remaining, 213.863281 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: 990000 555.1009 1808.7603 1728.4488 106.4653 -213140.3831 18726.8719 0.0000 0.0000 34476.2403 -155738.4956 298.9958 -190214.7359 -155651.2719 298.2959 229.7975 268.5901 559639.5838 3.2128 3.1409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 990000 WRITING VELOCITIES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 991000 114.264 -56.017 5.25994 -56.0168 -110.355 -75.998 5.25875 -75.9972 45.5604 GPRESSURE: 991000 122.024 -112.676 42.0824 -43.4504 -68.3405 -92.7731 -2.41177 -18.3097 82.3199 PRESSAVG: 991000 -11.269 2.92257 3.23353 2.92257 20.4818 5.35867 3.23352 5.3586 -13.8472 GPRESSAVG: 991000 -11.3452 3.03159 2.91247 3.39194 20.5493 4.97484 3.60758 5.34639 -13.8293 TIMING: 991000 CPU: 2577.21, 0.00256875/step Wall: 2577.21, 0.00256875/step, 6.4283 hours remaining, 213.863281 MB of memory in use. ENERGY: 991000 610.7508 1762.1384 1730.3611 89.0002 -212656.8680 18280.7431 0.0000 0.0000 34275.8225 -155908.0519 297.2577 -190183.8744 -155810.5256 297.7225 16.4898 45.3345 559892.2670 -1.5448 -1.5417 PRESSURE: 992000 -70.9995 -48.4195 121.934 -48.4202 74.2702 -24.7381 121.934 -24.7379 68.2537 GPRESSURE: 992000 -24.5009 6.47455 144.629 -95.3437 114.791 47.5726 82.4032 10.8047 80.04 PRESSAVG: 992000 3.96096 6.58029 1.7142 6.58031 5.32721 22.3286 1.71423 22.3286 -6.81049 GPRESSAVG: 992000 3.85909 6.72614 1.63231 6.59506 5.32561 22.3721 1.68659 22.7241 -6.85323 TIMING: 992000 CPU: 2579.78, 0.00256938/step Wall: 2579.78, 0.00256938/step, 6.42916 hours remaining, 213.863281 MB of memory in use. ENERGY: 992000 627.9759 1749.2062 1720.2757 96.8666 -213000.1482 18474.0864 0.0000 0.0000 34407.6683 -155924.0690 298.4011 -190331.7373 -155824.1128 297.3798 23.8415 56.7766 561199.4179 0.8259 0.7772 LDB: ============= START OF LOAD BALANCING ============== 2583.82 LDB: ============== END OF LOAD BALANCING =============== 2583.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2583.82 LDB: ============= START OF LOAD BALANCING ============== 2584.08 LDB: Largest compute 5795 load 0.022466 is 18.9% of average load 0.118950 LDB: Average compute 0.001339 is 1.1% of average load 0.118950 LDB: TIME 2584.08 LOAD: AVG 0.11895 MAX 0.163014 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.547 MB LDB: TIME 2584.08 LOAD: AVG 0.11895 MAX 0.163014 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.75 MB LDB: TIME 2584.08 LOAD: AVG 0.11895 MAX 0.163014 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.75 MB LDB: ============== END OF LOAD BALANCING =============== 2584.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2584.09 PRESSURE: 993000 -142.349 -42.5131 158.884 -42.5137 -118.52 -44.173 158.884 -44.1728 -36.4305 GPRESSURE: 993000 -69.9363 -108.419 174.604 -10.465 -136.931 68.0379 76.2473 -78.2398 7.43491 PRESSAVG: 993000 -30.4001 2.15991 11.4845 2.15984 -2.17271 -20.3113 11.4844 -20.3113 39.6644 GPRESSAVG: 993000 -30.4289 1.72407 11.721 2.13964 -2.40864 -20.1776 11.2268 -20.9828 39.8045 TIMING: 993000 CPU: 2582.36, 0.00257635/step Wall: 2582.36, 0.00257635/step, 6.44588 hours remaining, 210.773438 MB of memory in use. ENERGY: 993000 590.9035 1739.0169 1720.1216 94.9188 -212154.8125 17827.5750 0.0000 0.0000 34279.5901 -155902.6865 297.2904 -190182.2767 -155809.9933 297.4757 -99.0999 -66.4774 560079.9006 2.3639 2.3223 PRESSURE: 994000 -26.1048 184.101 -154.942 184.101 -138.912 -277.788 -154.941 -277.788 -322.812 GPRESSURE: 994000 -14.3787 214.767 -126.041 140.984 -97.5351 -278.283 -176.826 -224.497 -287.191 PRESSAVG: 994000 -20.7999 23.9798 -2.55934 23.9797 -0.0651642 -16.672 -2.55928 -16.672 4.71956 GPRESSAVG: 994000 -20.5544 24.4114 -2.39581 23.3911 0.205498 -16.7048 -2.46402 -16.3839 4.41178 TIMING: 994000 CPU: 2584.92, 0.00256138/step Wall: 2584.92, 0.00256138/step, 6.40771 hours remaining, 210.976562 MB of memory in use. ENERGY: 994000 614.5090 1751.7074 1697.8473 109.7622 -212642.1099 18122.9845 0.0000 0.0000 34486.6614 -155858.6379 299.0862 -190345.2994 -155755.7247 297.7011 -162.6095 -133.0350 560881.3692 -5.3818 -5.3124 PRESSURE: 995000 -32.5289 -22.7911 77.755 -22.7897 173.989 -54.4233 77.7558 -54.4233 -24.6154 GPRESSURE: 995000 45.5744 -12.2957 60.1337 -73.3229 129.283 -63.4009 33.4462 10.7015 30.855 PRESSAVG: 995000 8.44956 10.3261 14.4921 10.3261 -12.8943 -15.1165 14.4921 -15.1165 15.5863 GPRESSAVG: 995000 8.7068 10.3052 14.5251 10.5905 -12.8389 -15.1818 14.3639 -15.465 15.4503 TIMING: 995000 CPU: 2587.48, 0.00256176/step Wall: 2587.48, 0.00256176/step, 6.40796 hours remaining, 210.976562 MB of memory in use. ENERGY: 995000 593.7431 1718.2876 1716.0275 101.4929 -212390.7187 18379.4427 0.0000 0.0000 34459.1668 -155422.5580 298.8478 -189881.7248 -155321.1338 298.3885 38.9482 68.5707 562510.7634 3.7139 3.7727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 995000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 995000 WRITING COORDINATES TO RESTART FILE AT STEP 995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 996000 10.1613 -98.3598 65.7999 -98.3594 -36.2102 199.272 65.8005 199.27 16.4646 GPRESSURE: 996000 1.89532 -37.5234 108.178 -123.541 18.902 201.464 -1.82238 284.898 70.3422 PRESSAVG: 996000 16.4981 -23.0967 -16.7928 -23.0967 -7.06127 0.759986 -16.7928 0.760055 0.399387 GPRESSAVG: 996000 16.396 -22.7443 -16.7686 -22.9497 -6.98614 0.456697 -16.6853 1.14781 0.477494 TIMING: 996000 CPU: 2590.36, 0.00287981/step Wall: 2590.36, 0.00287981/step, 7.20272 hours remaining, 210.976562 MB of memory in use. ENERGY: 996000 608.2488 1824.5643 1731.2498 87.8746 -212263.9154 18280.4428 0.0000 0.0000 34367.9252 -155363.6099 298.0565 -189731.5351 -155269.4806 299.1629 -3.1948 30.3798 561861.5364 3.2787 3.2958 LDB: ============= START OF LOAD BALANCING ============== 2594.4 LDB: ============== END OF LOAD BALANCING =============== 2594.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2594.4 LDB: ============= START OF LOAD BALANCING ============== 2594.66 LDB: Largest compute 5795 load 0.022609 is 19.0% of average load 0.118999 LDB: Average compute 0.001345 is 1.1% of average load 0.118999 LDB: TIME 2594.66 LOAD: AVG 0.118999 MAX 0.16731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.059 MB LDB: TIME 2594.66 LOAD: AVG 0.118999 MAX 0.16731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.059 MB LDB: TIME 2594.66 LOAD: AVG 0.118999 MAX 0.16731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.059 MB LDB: ============== END OF LOAD BALANCING =============== 2594.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2594.67 PRESSURE: 997000 232.836 128.442 -84.1283 128.442 -36.8358 61.2167 -84.1277 61.216 -13.4119 GPRESSURE: 997000 237.212 160.065 -5.71062 71.6904 15.297 81.1834 -105.509 1.27786 26.4699 PRESSAVG: 997000 2.60376 13.9471 35.2009 13.9471 -12.3415 -8.82534 35.2009 -8.82534 24.2508 GPRESSAVG: 997000 2.50051 13.8552 35.0469 13.7294 -12.0989 -8.81239 34.9395 -8.73342 24.1833 TIMING: 997000 CPU: 2592.95, 0.00258286/step Wall: 2592.95, 0.00258286/step, 6.4593 hours remaining, 210.203125 MB of memory in use. ENERGY: 997000 601.1120 1794.1056 1713.8143 103.5490 -212228.7349 18288.2219 0.0000 0.0000 34460.2175 -155267.7146 298.8569 -189727.9321 -155179.7308 298.7555 60.8628 92.9929 562224.7134 4.8377 4.8616 PRESSURE: 998000 -41.8543 -189.879 -227.621 -189.88 -328.839 17.2312 -227.622 17.2299 -117.669 GPRESSURE: 998000 -32.948 -169.505 -174.515 -183.703 -282.208 -3.33444 -217.065 24.2774 -74.0088 PRESSAVG: 998000 -16.056 -19.3774 14.4467 -19.3774 11.9556 29.958 14.4467 29.958 30.0136 GPRESSAVG: 998000 -15.8501 -19.2416 14.465 -19.6065 11.4923 29.8344 14.4654 29.8714 30.1652 TIMING: 998000 CPU: 2595.51, 0.00256036/step Wall: 2595.51, 0.00256036/step, 6.40233 hours remaining, 210.203125 MB of memory in use. ENERGY: 998000 608.7819 1756.2135 1692.9544 104.0039 -211880.0934 18008.8320 0.0000 0.0000 34485.5997 -155223.7080 299.0770 -189709.3076 -155136.9582 299.8621 -162.7872 -129.7214 562596.0229 8.6377 8.6024 PRESSURE: 999000 -93.5783 -83.2943 -125.82 -83.2949 84.3545 -81.8633 -125.821 -81.8657 72.7409 GPRESSURE: 999000 -40.1214 -102.731 -80.0212 -134.911 130.559 -54.7262 -258.534 -102.83 93.5003 PRESSAVG: 999000 -46.0148 -19.6466 5.34819 -19.6466 6.03436 4.89668 5.34818 4.89671 12.681 GPRESSAVG: 999000 -46.1595 -19.4623 5.40509 -19.3176 6.17289 5.65752 5.2802 4.53895 12.7492 TIMING: 999000 CPU: 2598.07, 0.00256632/step Wall: 2598.07, 0.00256632/step, 6.41651 hours remaining, 210.203125 MB of memory in use. ENERGY: 999000 601.8392 1807.1726 1738.1993 101.2542 -212488.6940 18268.5503 0.0000 0.0000 34653.5193 -155318.1592 300.5333 -189971.6785 -155223.4650 299.7311 21.1724 61.3127 561897.1971 -9.0998 -9.0791 WRITING VELOCITIES TO RESTART FILE AT STEP 1000000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1000000 WRITING COORDINATES TO RESTART FILE AT STEP 1000000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1000000 -75.698 -67.0151 -152.234 -67.014 80.4668 54.6245 -152.234 54.6245 -242.558 GPRESSURE: 1000000 -55.6598 -85.2457 -126.399 -75.8803 57.0034 72.1289 -182.917 74.9752 -140.087 PRESSAVG: 1000000 -14.0221 0.0586156 -14.1487 0.0586249 16.4663 30.8127 -14.1488 30.8127 -1.84327 GPRESSAVG: 1000000 -13.6904 -0.208167 -14.2093 -0.490377 16.2641 30.4604 -14.1163 30.9247 -1.76961 TIMING: 1000000 CPU: 2600.92, 0.00284991/step Wall: 2600.92, 0.00284991/step, 7.12478 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: 1000000 594.7893 1823.2189 1725.4824 93.0857 -212780.1372 18371.4689 0.0000 0.0000 34579.9308 -155592.1612 299.8951 -190172.0920 -155496.2732 298.9160 -79.2630 -46.2479 561288.6225 0.2003 0.2680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000000 LDB: ============= START OF LOAD BALANCING ============== 2604.98 LDB: ============== END OF LOAD BALANCING =============== 2604.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2604.98 LDB: ============= START OF LOAD BALANCING ============== 2605.24 LDB: Largest compute 5795 load 0.022934 is 19.3% of average load 0.118881 LDB: Average compute 0.001347 is 1.1% of average load 0.118881 LDB: TIME 2605.24 LOAD: AVG 0.118881 MAX 0.165879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 2605.24 LOAD: AVG 0.118881 MAX 0.165879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.199 MB LDB: TIME 2605.24 LOAD: AVG 0.118881 MAX 0.165879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2605.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2605.25 PRESSURE: 1001000 15.1594 -23.5781 -58.6121 -23.5784 83.568 47.514 -58.611 47.5128 -113.48 GPRESSURE: 1001000 27.3637 13.9007 -52.4472 -56.7349 87.5557 -6.63934 -34.6006 2.96213 -31.8875 PRESSAVG: 1001000 -14.5275 -13.5091 -14.411 -13.5092 -0.53314 -8.85028 -14.411 -8.85031 25.4788 GPRESSAVG: 1001000 -14.5095 -13.4271 -14.5857 -13.4435 -0.249694 -8.99883 -13.8675 -8.63962 25.3313 TIMING: 1001000 CPU: 2603.52, 0.0025966/step Wall: 2603.52, 0.0025966/step, 6.49078 hours remaining, 212.507812 MB of memory in use. ENERGY: 1001000 566.9168 1796.2777 1728.5341 95.6285 -211953.5327 17963.0753 0.0000 0.0000 34530.1530 -155272.9473 299.4634 -189803.1003 -155183.0477 299.3516 -4.9175 27.6773 561410.4980 3.4727 3.5240 PRESSURE: 1002000 -274.454 11.1978 -90.6275 11.1972 -461.173 -97.2907 -90.6273 -97.2912 -213.694 GPRESSURE: 1002000 -259.785 10.7076 -24.6483 2.19893 -390.158 -47.6998 -165.805 -98.1379 -195.2 PRESSAVG: 1002000 40.6077 20.9839 -13.5122 20.9839 -27.0525 -1.4471 -13.5123 -1.44711 6.45497 GPRESSAVG: 1002000 40.7499 20.5192 -13.4417 21.5451 -27.0169 -1.21704 -13.777 -1.55062 6.47465 TIMING: 1002000 CPU: 2606.08, 0.00256046/step Wall: 2606.08, 0.00256046/step, 6.39972 hours remaining, 212.707031 MB of memory in use. ENERGY: 1002000 586.7820 1869.9401 1705.6116 98.7442 -211486.6282 17735.3564 0.0000 0.0000 34485.6199 -155004.5741 299.0772 -189490.1940 -154909.9268 299.4104 -316.4405 -281.7144 564018.6203 6.6701 6.7359 PRESSURE: 1003000 55.8204 96.1332 -31.1926 96.1335 -146.077 43.2714 -31.1929 43.2708 -186.882 GPRESSURE: 1003000 84.2793 35.6296 -43.465 102.285 -140.634 115.569 -124.673 -5.06904 -122.605 PRESSAVG: 1003000 -33.601 4.63675 -21.5438 4.63673 1.24972 -32.7852 -21.5438 -32.7853 31.8929 GPRESSAVG: 1003000 -33.6531 4.60771 -21.616 4.65082 1.15225 -32.6542 -22.1595 -33.0332 31.9556 TIMING: 1003000 CPU: 2608.64, 0.00256075/step Wall: 2608.64, 0.00256075/step, 6.39973 hours remaining, 212.707031 MB of memory in use. ENERGY: 1003000 624.2617 1748.1297 1707.1581 98.6769 -211820.5501 18106.7873 0.0000 0.0000 34672.7154 -154862.8209 300.6998 -189535.5363 -154766.9270 300.0776 -92.3797 -59.6533 563578.6572 -0.1528 -0.1818 PRESSURE: 1004000 -7.08683 56.9193 243.89 56.9193 -116.601 34.3752 243.89 34.3761 156.795 GPRESSURE: 1004000 93.1059 73.5827 228.241 16.2449 -93.3892 78.8942 188.379 -46.6423 132.158 PRESSAVG: 1004000 28.8086 38.0529 -6.14574 38.0528 -27.655 23.7411 -6.14573 23.7411 16.238 GPRESSAVG: 1004000 28.8745 38.5522 -6.49069 37.8139 -27.537 23.1671 -5.48541 24.2555 16.1184 TIMING: 1004000 CPU: 2611.2, 0.00256187/step Wall: 2611.2, 0.00256187/step, 6.40184 hours remaining, 212.707031 MB of memory in use. ENERGY: 1004000 610.8410 1795.9773 1713.2016 107.2022 -212446.4117 18398.7270 0.0000 0.0000 34650.0743 -155170.3884 300.5034 -189820.4627 -155071.8358 300.4623 11.0358 43.9583 562516.8205 5.7972 5.8186 LDB: ============= START OF LOAD BALANCING ============== 2615.24 LDB: ============== END OF LOAD BALANCING =============== 2615.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2615.24 LDB: ============= START OF LOAD BALANCING ============== 2615.49 LDB: Largest compute 5795 load 0.022844 is 19.2% of average load 0.118913 LDB: Average compute 0.001342 is 1.1% of average load 0.118913 LDB: TIME 2615.5 LOAD: AVG 0.118913 MAX 0.167385 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 2615.5 LOAD: AVG 0.118913 MAX 0.167385 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 2615.5 LOAD: AVG 0.118913 MAX 0.167385 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2615.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2615.5 PRESSURE: 1005000 129.562 -52.7499 -161.02 -52.7511 52.5313 90.2376 -161.02 90.2364 -127.878 GPRESSURE: 1005000 202.924 55.8585 -172.215 -47.9714 5.39742 73.5022 -255.221 70.682 -47.2771 PRESSAVG: 1005000 -42.5809 11.5832 23.1075 11.5832 40.716 35.7558 23.1075 35.7558 -1.59391 GPRESSAVG: 1005000 -42.7964 10.9149 23.3364 11.8027 40.6052 35.4777 22.739 35.6266 -1.26338 TIMING: 1005000 CPU: 2613.78, 0.0025737/step Wall: 2613.78, 0.0025737/step, 6.43066 hours remaining, 210.714844 MB of memory in use. ENERGY: 1005000 607.5316 1740.4204 1756.9599 94.1680 -212254.7845 18158.4546 0.0000 0.0000 34867.2351 -155030.0149 302.3867 -189897.2499 -154944.1531 300.2963 18.0718 53.6814 561128.6142 -1.1530 -1.1515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1005000 WRITING COORDINATES TO DCD FILE MD.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 -45.9258 181.841 -170.031 181.842 -209.368 -14.3833 -170.03 -14.3845 -82.1725 GPRESSURE: 1006000 17.5868 140.965 -168.415 193.725 -158.337 -13.0345 -198.985 6.46975 -95.4848 PRESSAVG: 1006000 2.55593 2.82748 -29.329 2.82751 12.6554 -27.9774 -29.329 -27.9774 -19.7622 GPRESSAVG: 1006000 2.74842 2.70982 -29.1722 2.31342 12.6579 -27.7056 -29.197 -28.4247 -19.8854 TIMING: 1006000 CPU: 2616.37, 0.00259662/step Wall: 2616.37, 0.00259662/step, 6.48721 hours remaining, 210.839844 MB of memory in use. ENERGY: 1006000 559.8194 1719.2232 1760.0298 85.5799 -211587.6279 18011.3023 0.0000 0.0000 34369.2788 -155082.3945 298.0682 -189451.6734 -154988.1680 300.1115 -112.4887 -78.7448 563193.5836 -1.5170 -1.4930 PRESSURE: 1007000 -35.5795 -19.2966 -135.379 -19.2972 -122.757 -94.7589 -135.378 -94.7577 -85.5525 GPRESSURE: 1007000 -61.1783 -83.1055 -190.266 -19.032 -46.223 -42.3305 -50.5404 -131.782 -42.5067 PRESSAVG: 1007000 7.34279 -5.64347 1.03249 -5.64344 9.95357 -0.0378562 1.0325 -0.0378482 -11.9061 GPRESSAVG: 1007000 7.09182 -5.94957 0.657148 -5.04062 10.086 -0.0435704 0.477737 0.147105 -11.703 TIMING: 1007000 CPU: 2618.93, 0.00256157/step Wall: 2618.93, 0.00256157/step, 6.39894 hours remaining, 210.839844 MB of memory in use. ENERGY: 1007000 609.2835 1759.3537 1714.6311 98.3738 -212024.2513 18051.6569 0.0000 0.0000 34453.6122 -155337.3402 298.7996 -189790.9524 -155242.0422 299.7724 -81.2964 -49.9693 563168.3310 1.7968 1.8249 PRESSURE: 1008000 -20.9585 44.806 141.726 44.8056 -118.772 19.2096 141.726 19.2111 93.4397 GPRESSURE: 1008000 42.9844 -29.9034 198.38 84.2617 -73.9647 27.4842 22.3686 -11.0881 86.9157 PRESSAVG: 1008000 2.71647 8.11454 22.4232 8.11451 -32.8531 3.27275 22.4233 3.27272 16.3895 GPRESSAVG: 1008000 3.03243 8.43966 22.6071 7.9873 -33 3.81383 22.9361 2.79861 16.4014 TIMING: 1008000 CPU: 2621.5, 0.00256882/step Wall: 2621.5, 0.00256882/step, 6.41635 hours remaining, 210.839844 MB of memory in use. ENERGY: 1008000 571.4922 1744.4431 1714.8394 108.0903 -211863.5799 18150.7745 0.0000 0.0000 34458.0567 -155115.8838 298.8381 -189573.9405 -155020.0805 299.7313 -15.4304 18.6451 561785.2467 -4.5824 -4.5220 LDB: ============= START OF LOAD BALANCING ============== 2625.54 LDB: ============== END OF LOAD BALANCING =============== 2625.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2625.54 LDB: ============= START OF LOAD BALANCING ============== 2625.8 LDB: Largest compute 5795 load 0.023393 is 19.7% of average load 0.118933 LDB: Average compute 0.001347 is 1.1% of average load 0.118933 LDB: TIME 2625.8 LOAD: AVG 0.118933 MAX 0.165744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.121 MB LDB: TIME 2625.8 LOAD: AVG 0.118933 MAX 0.165744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: TIME 2625.8 LOAD: AVG 0.118933 MAX 0.165744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2625.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2625.81 PRESSURE: 1009000 -132.035 -84.922 108.212 -84.9217 -65.3022 -44.1321 108.211 -44.1323 -61.8488 GPRESSURE: 1009000 -101.434 -102.067 76.1911 -55.791 -25.5634 -104.529 93.6186 10.4789 -32.628 PRESSAVG: 1009000 5.56196 -34.2487 -5.37537 -34.2487 -2.94832 -14.7723 -5.37536 -14.7723 -27.899 GPRESSAVG: 1009000 5.36629 -34.6799 -5.46547 -34.3895 -2.5835 -15.0086 -5.41453 -14.7205 -28.0112 TIMING: 1009000 CPU: 2624.08, 0.00258045/step Wall: 2624.08, 0.00258045/step, 6.44467 hours remaining, 212.886719 MB of memory in use. ENERGY: 1009000 623.7548 1745.4618 1727.6920 106.8007 -212098.7677 18368.8566 0.0000 0.0000 34324.9205 -155201.2814 297.6835 -189526.2019 -155108.8281 299.4228 -86.3954 -53.2086 563502.3702 -8.4285 -8.4095 PRESSURE: 1010000 -12.9674 -15.6033 7.78704 -15.6024 182.933 105.977 7.78702 105.976 57.1412 GPRESSURE: 1010000 55.3596 -22.1712 -62.6858 5.63969 238.195 136.134 -40.7226 40.6096 46.7072 PRESSAVG: 1010000 -14.2962 43.6098 -31.8861 43.6098 8.13316 13.2116 -31.8861 13.2116 6.9973 GPRESSAVG: 1010000 -14.2823 43.8759 -31.6604 43.6939 7.75552 13.3201 -31.9502 13.1802 7.27687 TIMING: 1010000 CPU: 2626.65, 0.00256477/step Wall: 2626.65, 0.00256477/step, 6.4048 hours remaining, 212.957031 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: 1010000 625.8057 1756.8629 1729.3162 100.5521 -212486.3524 18444.2193 0.0000 0.0000 34426.0921 -155403.5042 298.5609 -189829.5963 -155301.0636 299.5301 75.7024 113.4205 561795.1883 0.2781 0.2500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1010000 WRITING COORDINATES TO DCD FILE MD.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 330.989 1.7451 65.4278 1.74452 170.007 32.9763 65.428 32.9766 176.471 GPRESSURE: 1011000 377.046 39.4443 30.0396 48.638 137.89 113.221 114.248 -47.1075 261.126 PRESSAVG: 1011000 15.7102 1.55958 4.08692 1.55957 -0.714634 10.4584 4.08689 10.4584 -10.1911 GPRESSAVG: 1011000 15.8349 1.35483 3.37751 1.40286 -0.597567 9.38249 4.14771 10.7179 -10.2478 TIMING: 1011000 CPU: 2629.23, 0.00258409/step Wall: 2629.23, 0.00258409/step, 6.45234 hours remaining, 213.082031 MB of memory in use. ENERGY: 1011000 615.3084 1790.4878 1731.2554 91.7861 -212189.6450 18201.8914 0.0000 0.0000 34463.5794 -155295.3365 298.8860 -189758.9159 -155211.2783 299.7667 225.8222 258.6874 558888.6663 1.6015 1.6632 PRESSURE: 1012000 10.0644 -52.4253 87.516 -52.4257 -113.182 -169.874 87.516 -169.876 102.038 GPRESSURE: 1012000 28.7207 7.15964 127.742 35.4228 -98.4745 -148.096 80.2235 -186.776 165.743 PRESSAVG: 1012000 -6.93661 -11.792 15.926 -11.792 20.1562 0.798832 15.926 0.798846 2.8022 GPRESSAVG: 1012000 -7.24937 -11.931 16.4005 -11.7838 20.4045 1.33321 15.7875 0.0707734 2.98168 TIMING: 1012000 CPU: 2631.79, 0.0025572/step Wall: 2631.79, 0.0025572/step, 6.38447 hours remaining, 213.082031 MB of memory in use. ENERGY: 1012000 576.1343 1726.9276 1717.6848 94.1770 -212342.1036 18224.8766 0.0000 0.0000 34191.1256 -155811.1778 296.5232 -190002.3033 -155724.3387 298.9084 -0.3598 31.9963 560702.6575 5.3406 5.3789 LDB: ============= START OF LOAD BALANCING ============== 2635.82 LDB: ============== END OF LOAD BALANCING =============== 2635.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2635.83 LDB: ============= START OF LOAD BALANCING ============== 2636.08 LDB: Largest compute 5841 load 0.022431 is 18.9% of average load 0.118939 LDB: Average compute 0.001342 is 1.1% of average load 0.118939 LDB: TIME 2636.09 LOAD: AVG 0.118939 MAX 0.166024 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.512 MB LDB: TIME 2636.09 LOAD: AVG 0.118939 MAX 0.166024 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: TIME 2636.09 LOAD: AVG 0.118939 MAX 0.166024 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2636.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2636.09 PRESSURE: 1013000 79.9643 40.1461 -67.4969 40.1464 194.348 -74.8342 -67.4973 -74.8355 114.479 GPRESSURE: 1013000 86.5148 18.9214 -34.1398 72.9322 218.302 18.2685 -37.9893 -101.466 177.8 PRESSAVG: 1013000 -10.0976 5.60412 6.59701 5.6041 -1.5143 -1.99538 6.59699 -1.99536 15.7484 GPRESSAVG: 1013000 -10.3008 5.78088 6.64396 5.89042 -1.38046 -2.34167 6.29643 -1.54739 15.7262 TIMING: 1013000 CPU: 2634.37, 0.0025794/step Wall: 2634.37, 0.0025794/step, 6.43919 hours remaining, 211.792969 MB of memory in use. ENERGY: 1013000 609.4355 1831.5391 1749.5791 95.8111 -212449.0967 18386.5224 0.0000 0.0000 34411.9960 -155364.2134 298.4387 -189776.2095 -155271.2264 298.1826 129.5972 160.8723 562323.7454 1.3788 1.3483 PRESSURE: 1014000 82.8811 81.6976 24.1432 81.6984 -115.038 -44.227 24.1431 -44.228 -102.424 GPRESSURE: 1014000 70.8157 -16.8848 60.9829 155.707 -64.2965 -161.119 34.1013 6.15062 -44.8123 PRESSAVG: 1014000 -31.8254 12.0016 3.99952 12.0016 39.0463 14.3598 3.99951 14.3598 7.40291 GPRESSAVG: 1014000 -31.2803 12.413 4.20361 11.0663 38.5714 14.669 4.26824 14.1511 7.26163 TIMING: 1014000 CPU: 2636.93, 0.00256062/step Wall: 2636.93, 0.00256062/step, 6.39158 hours remaining, 211.996094 MB of memory in use. ENERGY: 1014000 651.8398 1729.8159 1712.3060 95.9695 -212379.5091 18341.4239 0.0000 0.0000 34595.1382 -155253.0157 300.0270 -189848.1539 -155158.3005 299.8625 -44.8603 -12.7644 560963.1934 4.8746 4.8509 PRESSURE: 1015000 73.8248 94.1637 -35.0684 94.164 10.7464 52.9137 -35.0684 52.9145 219.992 GPRESSURE: 1015000 173.308 94.4107 -45.0412 85.8679 44.3843 39.8748 -85.3168 61.4938 178.917 PRESSAVG: 1015000 19.8514 -8.78554 -17.2402 -8.78553 12.3318 11.8271 -17.2403 11.8271 -29.862 GPRESSAVG: 1015000 19.5482 -9.2733 -17.7562 -8.28777 12.5763 11.1883 -17.3389 11.8613 -30.2819 TIMING: 1015000 CPU: 2639.48, 0.00255383/step Wall: 2639.48, 0.00255383/step, 6.37393 hours remaining, 211.996094 MB of memory in use. ENERGY: 1015000 600.2864 1782.5912 1718.2245 105.5501 -211940.7058 18177.6078 0.0000 0.0000 34308.7482 -155247.6977 297.5433 -189556.4459 -155150.9636 299.6782 101.5211 132.2033 561332.0184 0.7737 0.6142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1015000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1015000 WRITING COORDINATES TO RESTART FILE AT STEP 1015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1016000 47.0351 93.371 -125.513 93.3699 196.107 -44.5166 -125.513 -44.5176 -22.9638 GPRESSURE: 1016000 77.7972 79.7748 -156.967 80.3518 219.988 54.6692 -87.2297 -76.4703 21.6776 PRESSAVG: 1016000 -4.11519 -11.9144 6.68498 -11.9144 13.9317 2.21313 6.68498 2.2131 -7.21512 GPRESSAVG: 1016000 -4.0659 -11.9714 6.60083 -12.1858 13.5863 2.80946 7.08157 1.94783 -7.00652 TIMING: 1016000 CPU: 2642.2, 0.0027155/step Wall: 2642.2, 0.0027155/step, 6.77667 hours remaining, 212.121094 MB of memory in use. ENERGY: 1016000 600.0756 1757.0062 1697.2429 97.5319 -212846.4556 18499.0204 0.0000 0.0000 34461.1727 -155734.4058 298.8652 -190195.5785 -155643.6994 299.1479 73.3929 106.4876 559873.0359 0.8671 0.8380 LDB: ============= START OF LOAD BALANCING ============== 2646.23 LDB: ============== END OF LOAD BALANCING =============== 2646.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2646.23 LDB: ============= START OF LOAD BALANCING ============== 2646.49 LDB: Largest compute 5841 load 0.022282 is 18.7% of average load 0.119002 LDB: Average compute 0.001343 is 1.1% of average load 0.119002 LDB: TIME 2646.49 LOAD: AVG 0.119002 MAX 0.165113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.594 MB LDB: TIME 2646.49 LOAD: AVG 0.119002 MAX 0.165113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.797 MB LDB: TIME 2646.49 LOAD: AVG 0.119002 MAX 0.165113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.797 MB LDB: ============== END OF LOAD BALANCING =============== 2646.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2646.5 PRESSURE: 1017000 -42.8947 -170.088 190.199 -170.087 -85.5452 1.76173 190.2 1.76062 -132.859 GPRESSURE: 1017000 -18.9707 -217.437 142.821 -165.692 -4.93169 21.7191 192.609 -27.2192 -132.974 PRESSAVG: 1017000 -2.32158 17.8029 19.0364 17.803 30.9074 -7.99913 19.0364 -7.9991 -16.9484 GPRESSAVG: 1017000 -2.39794 18.1088 19.6371 17.8453 30.8465 -8.27108 18.5963 -8.14939 -16.771 TIMING: 1017000 CPU: 2644.77, 0.00257289/step Wall: 2644.77, 0.00257289/step, 6.42007 hours remaining, 211.796875 MB of memory in use. ENERGY: 1017000 602.4084 1761.9953 1717.4657 89.9809 -212187.5614 18164.4499 0.0000 0.0000 34465.1865 -155386.0748 298.9000 -189851.2613 -155290.9514 298.4377 -87.0997 -52.2920 562642.2298 3.8791 3.8925 PRESSURE: 1018000 -244.147 -104.556 8.21438 -104.556 -115.706 22.2204 8.21425 22.22 -171.343 GPRESSURE: 1018000 -200.24 -60.6977 110.252 -104.216 -95.2656 50.0899 32.9492 49.207 -141.19 PRESSAVG: 1018000 1.41367 3.87648 -20.1354 3.87648 -10.6016 -3.34472 -20.1354 -3.34472 -3.19728 GPRESSAVG: 1018000 1.28512 3.41125 -20.5198 3.86782 -10.4576 -3.66628 -20.0731 -2.84889 -3.42615 TIMING: 1018000 CPU: 2647.32, 0.00255307/step Wall: 2647.32, 0.00255307/step, 6.36991 hours remaining, 211.867188 MB of memory in use. ENERGY: 1018000 612.2887 1782.8798 1703.6553 88.2817 -212202.6380 18176.7607 0.0000 0.0000 34410.2357 -155428.5361 298.4234 -189838.7718 -155337.1623 299.0389 -177.0653 -145.5653 563192.5828 -4.1284 -4.1995 PRESSURE: 1019000 110.346 -35.2326 223.005 -35.2329 -48.0968 71.3107 223.006 71.3107 242.904 GPRESSURE: 1019000 141.845 -92.7025 178.665 21.1743 -45.5126 34.7812 280.154 159.099 304.661 PRESSAVG: 1019000 1.49359 -42.7715 9.33244 -42.7715 10.0745 22.3464 9.33241 22.3464 -2.02437 GPRESSAVG: 1019000 1.67528 -42.7936 9.49168 -42.8797 10.019 22.628 9.42271 22.191 -2.31399 TIMING: 1019000 CPU: 2649.88, 0.00255262/step Wall: 2649.88, 0.00255262/step, 6.36808 hours remaining, 211.867188 MB of memory in use. ENERGY: 1019000 549.7978 1757.7131 1724.5516 107.2310 -212491.6730 18408.6779 0.0000 0.0000 34831.2457 -155112.4559 302.0746 -189943.7017 -155010.3238 299.4677 101.7176 133.6645 561091.6123 3.1812 3.1268 PRESSURE: 1020000 292.41 25.5753 228.857 25.5757 107.894 84.6034 228.856 84.6037 50.2231 GPRESSURE: 1020000 286.248 -4.14557 172.959 77.817 190.275 47.8857 185.306 93.5933 97.1866 PRESSAVG: 1020000 34.4532 7.61593 15.0364 7.61593 5.41585 8.34897 15.0364 8.34901 -29.6512 GPRESSAVG: 1020000 34.1433 7.52873 15.1796 7.81898 5.53237 7.92118 15.1669 8.55837 -29.7278 TIMING: 1020000 CPU: 2652.43, 0.00255744/step Wall: 2652.43, 0.00255744/step, 6.3794 hours remaining, 211.867188 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: 1020000 610.1940 1731.3738 1704.4056 96.2548 -212329.0015 18346.9235 0.0000 0.0000 34972.2453 -154867.6046 303.2974 -189839.8498 -154769.9238 301.1402 150.1759 191.2367 559507.8100 3.4060 3.3160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1020000 WRITING COORDINATES TO DCD FILE MD.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 ============== 2656.5 LDB: ============== END OF LOAD BALANCING =============== 2656.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2656.5 LDB: ============= START OF LOAD BALANCING ============== 2656.76 LDB: Largest compute 5841 load 0.022672 is 19.0% of average load 0.119101 LDB: Average compute 0.001350 is 1.1% of average load 0.119101 LDB: TIME 2656.76 LOAD: AVG 0.119101 MAX 0.163687 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.828 MB LDB: TIME 2656.76 LOAD: AVG 0.119101 MAX 0.163687 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: TIME 2656.76 LOAD: AVG 0.119101 MAX 0.163687 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2656.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2656.77 PRESSURE: 1021000 -251.81 -146.506 -101.187 -146.505 -248.254 25.7535 -101.186 25.7525 -209.585 GPRESSURE: 1021000 -230.598 -137.571 -56.1078 -161.939 -207.322 119.919 -113.991 2.74185 -172.797 PRESSAVG: 1021000 2.83647 -2.6831 0.76906 -2.68307 4.72902 -11.7362 0.769052 -11.7363 -25.6004 GPRESSAVG: 1021000 2.93302 -2.69446 0.850272 -2.44885 4.74609 -11.2823 0.996728 -12.2563 -25.694 TIMING: 1021000 CPU: 2655.04, 0.00260219/step Wall: 2655.04, 0.00260219/step, 6.49029 hours remaining, 211.664062 MB of memory in use. ENERGY: 1021000 591.5750 1768.7877 1735.1504 93.7267 -211545.5818 17840.5986 0.0000 0.0000 34574.9850 -154940.7584 299.8522 -189515.7434 -154854.5682 300.6762 -236.5495 -203.5724 564309.4811 -6.0116 -6.0050 PRESSURE: 1022000 -132.465 -6.88821 -29.3787 -6.8885 -85.0527 -39.2951 -29.3779 -39.296 210.145 GPRESSURE: 1022000 -106.269 -120.781 -42.1743 38.9145 -28.7184 -32.3471 -22.1653 -15.8356 221.837 PRESSAVG: 1022000 -25.3774 16.4818 -1.93131 16.4818 17.4733 0.792465 -1.93133 0.792408 10.0921 GPRESSAVG: 1022000 -25.5232 16.6424 -2.01287 16.414 17.4739 0.671903 -2.20546 1.59969 10.2438 TIMING: 1022000 CPU: 2657.6, 0.0025636/step Wall: 2657.6, 0.0025636/step, 6.39334 hours remaining, 211.867188 MB of memory in use. ENERGY: 1022000 621.0840 1723.9203 1721.7052 91.1319 -211836.0206 18183.4054 0.0000 0.0000 34399.3939 -155095.3799 298.3294 -189494.7738 -155006.7298 299.6483 -2.4577 28.9501 564360.6757 0.7293 0.7315 PRESSURE: 1023000 -329.026 63.6053 109.151 63.6062 -187.5 -43.0336 109.151 -43.033 -95.0511 GPRESSURE: 1023000 -274.649 84.1797 29.251 94.335 -194.21 48.8966 65.2661 -44.0136 -55.058 PRESSAVG: 1023000 -33.1039 -22.4109 -18.1308 -22.4109 -33.0544 -21.9533 -18.1308 -21.9533 47.975 GPRESSAVG: 1023000 -32.8043 -22.1222 -18.1068 -22.301 -33.0892 -21.6052 -18.0488 -21.9547 47.9113 TIMING: 1023000 CPU: 2660.17, 0.00256575/step Wall: 2660.17, 0.00256575/step, 6.39799 hours remaining, 211.867188 MB of memory in use. ENERGY: 1023000 587.4327 1779.4676 1727.3751 100.1221 -212033.6999 18066.8905 0.0000 0.0000 34276.9709 -155495.4410 297.2677 -189772.4119 -155400.3393 299.0950 -203.8591 -174.6391 563304.4072 -6.0611 -5.9941 PRESSURE: 1024000 -158.828 -57.945 -22.92 -57.9448 -168.61 -3.09316 -22.9202 -3.09271 88.9077 GPRESSURE: 1024000 -88.4291 -24.3557 -18.3671 -35.181 -177.34 -9.421 -47.7112 -50.0668 133.429 PRESSAVG: 1024000 -18.0203 -4.79052 20.7079 -4.79052 31.9148 -1.38313 20.7079 -1.3831 14.2036 GPRESSAVG: 1024000 -18.4068 -4.78943 20.5358 -4.73307 31.9033 -2.05343 20.9731 -1.406 14.7082 TIMING: 1024000 CPU: 2662.73, 0.00256478/step Wall: 2662.73, 0.00256478/step, 6.39485 hours remaining, 211.867188 MB of memory in use. ENERGY: 1024000 620.2075 1761.2574 1751.5385 114.5169 -212406.3615 18197.0281 0.0000 0.0000 34482.1714 -155479.6418 299.0473 -189961.8132 -155383.6786 298.8608 -79.5102 -44.1133 561573.5691 9.3660 9.4016 LDB: ============= START OF LOAD BALANCING ============== 2666.77 LDB: ============== END OF LOAD BALANCING =============== 2666.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2666.77 LDB: ============= START OF LOAD BALANCING ============== 2667.02 LDB: Largest compute 5841 load 0.021382 is 18.0% of average load 0.118944 LDB: Average compute 0.001346 is 1.1% of average load 0.118944 LDB: TIME 2667.03 LOAD: AVG 0.118944 MAX 0.165011 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.117 MB LDB: TIME 2667.03 LOAD: AVG 0.118944 MAX 0.165011 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.117 MB LDB: TIME 2667.03 LOAD: AVG 0.118944 MAX 0.165011 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.117 MB LDB: ============== END OF LOAD BALANCING =============== 2667.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2667.03 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1025000 WRITING COORDINATES TO RESTART FILE AT STEP 1025000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1025000 -179.205 145.832 2.47587 145.831 -63.4965 127.162 2.47746 127.163 -239.5 GPRESSURE: 1025000 -91.2321 139.762 14.9633 214.946 -33.1258 80.4582 41.4448 137.944 -247.522 PRESSAVG: 1025000 17.7713 -32.1488 -9.91394 -32.1488 -0.907074 7.65769 -9.91394 7.65762 -11.9738 GPRESSAVG: 1025000 18.0993 -32.0935 -9.74739 -32.2686 -0.524747 7.74659 -9.85673 7.75855 -12.6228 TIMING: 1025000 CPU: 2665.32, 0.00258693/step Wall: 2665.32, 0.00258693/step, 6.44935 hours remaining, 211.683594 MB of memory in use. ENERGY: 1025000 603.4186 1738.3785 1730.1927 92.5010 -212451.4673 18336.8659 0.0000 0.0000 34659.9428 -155290.1679 300.5890 -189950.1107 -155196.0560 298.6469 -160.7339 -123.9599 564054.4596 1.6301 1.6506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1025000 WRITING VELOCITIES TO RESTART FILE AT STEP 1025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1026000 141.955 135.645 140.973 135.646 -106.718 11.8396 140.974 11.8408 -61.7441 GPRESSURE: 1026000 179.791 143.485 119.894 114.753 -83.2115 5.50265 161.411 21.3626 -13.9911 PRESSAVG: 1026000 -6.0346 40.3578 -13.8547 40.3578 7.91978 27.348 -13.8547 27.348 -1.42215 GPRESSAVG: 1026000 -6.23658 40.7726 -14.2146 40.051 7.74494 27.1991 -13.6547 26.9204 -1.23936 TIMING: 1026000 CPU: 2667.88, 0.00256326/step Wall: 2667.88, 0.00256326/step, 6.38965 hours remaining, 211.683594 MB of memory in use. ENERGY: 1026000 605.5787 1755.7342 1754.1130 94.3622 -212481.6769 18355.7377 0.0000 0.0000 34542.6769 -155373.4743 299.5720 -189916.1512 -155278.8075 299.0505 -8.8355 27.5294 562267.9696 0.1543 0.0897 PRESSURE: 1027000 -83.204 -123.315 -19.9853 -123.315 -119.383 -117.568 -19.9852 -117.568 19.1274 GPRESSURE: 1027000 -28.7186 8.14728 -9.60689 -105.776 -118.143 -189.544 55.5926 -104.236 55.6092 PRESSAVG: 1027000 -17.6816 14.056 -7.58923 14.0559 -7.83616 -16.909 -7.58922 -16.9089 30.6751 GPRESSAVG: 1027000 -17.5754 13.9315 -7.52997 14.4905 -8.03702 -16.854 -7.40561 -16.4666 30.5751 TIMING: 1027000 CPU: 2670.45, 0.00256427/step Wall: 2670.45, 0.00256427/step, 6.39146 hours remaining, 211.683594 MB of memory in use. ENERGY: 1027000 605.4905 1807.3006 1735.7693 90.3486 -212503.3911 18299.9664 0.0000 0.0000 34811.4131 -155153.1025 301.9026 -189964.5156 -155057.1042 299.9652 -61.1533 -30.4175 561559.7994 1.7191 1.6542 PRESSURE: 1028000 -402.955 -30.8723 -31.1227 -30.8713 114.356 92.1256 -31.124 92.1265 74.0923 GPRESSURE: 1028000 -385.114 -29.3793 -56.6679 -6.83535 123.796 97.0466 -72.5157 91.9505 136.936 PRESSAVG: 1028000 -10.1671 -48.3028 -10.8504 -48.3028 10.5456 -45.3725 -10.8504 -45.3725 -0.0828531 GPRESSAVG: 1028000 -10.2097 -48.262 -11.1206 -48.4201 10.5815 -45.4867 -11.0298 -45.1436 -0.161596 TIMING: 1028000 CPU: 2673.01, 0.00256003/step Wall: 2673.01, 0.00256003/step, 6.38016 hours remaining, 211.683594 MB of memory in use. ENERGY: 1028000 581.7132 1797.0196 1716.1614 101.2118 -212185.5235 18079.7509 0.0000 0.0000 34348.0814 -155561.5852 297.8844 -189909.6666 -155474.9390 299.3545 -71.5024 -41.4609 561408.2719 0.0986 0.0701 LDB: ============= START OF LOAD BALANCING ============== 2677.04 LDB: ============== END OF LOAD BALANCING =============== 2677.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2677.04 LDB: ============= START OF LOAD BALANCING ============== 2677.3 LDB: Largest compute 5795 load 0.021049 is 17.7% of average load 0.119050 LDB: Average compute 0.001348 is 1.1% of average load 0.119050 LDB: TIME 2677.3 LOAD: AVG 0.11905 MAX 0.165479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 2677.3 LOAD: AVG 0.11905 MAX 0.165479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 2677.3 LOAD: AVG 0.11905 MAX 0.165479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: ============== END OF LOAD BALANCING =============== 2677.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2677.31 PRESSURE: 1029000 -28.0219 -43.5185 -134.759 -43.5196 -26.6235 34.6557 -134.76 34.6544 -197.172 GPRESSURE: 1029000 33.6339 -92.066 -161.606 -2.16452 6.77305 -9.92424 -97.6567 -73.8782 -190.382 PRESSAVG: 1029000 -49.9975 -10.5456 -11.689 -10.5456 10.4715 -5.8526 -11.689 -5.85257 42.8704 GPRESSAVG: 1029000 -49.9651 -10.6222 -11.0284 -10.8888 10.2279 -5.78618 -12.0893 -6.09213 42.7053 TIMING: 1029000 CPU: 2675.57, 0.0025672/step Wall: 2675.57, 0.0025672/step, 6.39732 hours remaining, 212.765625 MB of memory in use. ENERGY: 1029000 621.1471 1738.0483 1720.7395 118.1209 -212589.5579 18520.0328 0.0000 0.0000 34246.0601 -155625.4093 296.9996 -189871.4694 -155525.7525 298.2416 -83.9391 -49.9917 563363.6581 1.1148 0.9894 PRESSURE: 1030000 -140.266 -11.5923 53.667 -11.5931 -207.589 38.196 53.6685 38.195 -15.5914 GPRESSURE: 1030000 -62.2532 48.6076 -46.6225 -73.4833 -200.168 37.7351 44.4986 37.8165 -8.91399 PRESSAVG: 1030000 -13.9739 -11.7773 -9.49168 -11.7773 -9.8533 -14.5751 -9.49169 -14.575 11.4806 GPRESSAVG: 1030000 -13.975 -11.6883 -9.66625 -11.4089 -10.103 -14.5769 -9.64761 -14.6975 11.706 TIMING: 1030000 CPU: 2678.13, 0.00256128/step Wall: 2678.13, 0.00256128/step, 6.38184 hours remaining, 212.968750 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: 1030000 621.3909 1829.7774 1713.4799 101.3467 -212780.0879 18077.6749 0.0000 0.0000 34564.9023 -155871.5159 299.7648 -190436.4182 -155787.9473 297.6935 -121.1486 -90.4450 560563.4324 -4.1155 -4.1240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1030000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1030000 WRITING COORDINATES TO RESTART FILE AT STEP 1030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1031000 -5.30632 -35.9727 -85.0908 -35.9735 -125.668 16.088 -85.0916 16.0882 -148.367 GPRESSURE: 1031000 27.9527 -19.4461 -57.0369 -47.2704 -117.45 35.736 -63.6485 -78.0024 -93.4473 PRESSAVG: 1031000 3.87081 -28.7995 -0.810273 -28.7995 11.4498 18.4736 -0.810275 18.4736 -11.9163 GPRESSAVG: 1031000 4.03021 -28.3252 -0.735054 -28.91 11.3974 18.5285 -0.870311 18.5467 -12.1602 TIMING: 1031000 CPU: 2680.75, 0.00261973/step Wall: 2680.75, 0.00261973/step, 6.52676 hours remaining, 212.968750 MB of memory in use. ENERGY: 1031000 597.5638 1845.6546 1694.5624 99.8131 -212564.1450 18111.1757 0.0000 0.0000 34504.9930 -155710.3823 299.2452 -190215.3754 -155619.5263 298.6434 -93.1138 -60.9815 560712.5620 1.1348 1.0891 PRESSURE: 1032000 30.1982 -14.6731 -9.19646 -14.6732 -86.5502 -43.1563 -9.1966 -43.1586 149.236 GPRESSURE: 1032000 33.4252 22.6073 31.3093 -78.9509 -45.5412 -65.3832 -75.9812 -124.838 207.41 PRESSAVG: 1032000 18.125 9.01832 -29.0233 9.01834 -8.32175 30.3432 -29.0233 30.3432 -16.7246 GPRESSAVG: 1032000 18.1569 8.91467 -29.4487 8.92281 -8.33055 30.5134 -29.051 30.4302 -16.8115 TIMING: 1032000 CPU: 2683.31, 0.00255897/step Wall: 2683.31, 0.00255897/step, 6.37468 hours remaining, 212.968750 MB of memory in use. ENERGY: 1032000 624.6065 1764.9146 1729.7412 92.4612 -212602.0846 18260.0559 0.0000 0.0000 34476.6515 -155653.6536 298.9994 -190130.3051 -155558.0185 298.6347 30.9614 65.0981 561491.6374 -2.3071 -2.3284 LDB: ============= START OF LOAD BALANCING ============== 2687.35 LDB: ============== END OF LOAD BALANCING =============== 2687.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2687.35 LDB: ============= START OF LOAD BALANCING ============== 2687.61 LDB: Largest compute 5795 load 0.021710 is 18.3% of average load 0.118936 LDB: Average compute 0.001344 is 1.1% of average load 0.118936 LDB: TIME 2687.61 LOAD: AVG 0.118936 MAX 0.166597 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.824 MB LDB: TIME 2687.61 LOAD: AVG 0.118936 MAX 0.166597 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.824 MB LDB: TIME 2687.61 LOAD: AVG 0.118936 MAX 0.166597 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.824 MB LDB: ============== END OF LOAD BALANCING =============== 2687.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2687.62 PRESSURE: 1033000 129.356 -41.9906 -51.0137 -41.9913 116.962 -3.40866 -51.0123 -3.40882 -3.09546 GPRESSURE: 1033000 236.162 -5.13708 -54.0945 3.36383 69.54 -48.245 19.8982 -19.1652 29.6823 PRESSAVG: 1033000 -21.7049 24.2645 -12.8291 24.2645 4.61981 22.7402 -12.8291 22.7403 31.4747 GPRESSAVG: 1033000 -21.9445 23.8464 -12.5236 24.2172 4.81571 22.39 -13.2286 22.8808 31.2566 TIMING: 1033000 CPU: 2685.89, 0.00257374/step Wall: 2685.89, 0.00257374/step, 6.41076 hours remaining, 210.003906 MB of memory in use. ENERGY: 1033000 596.2212 1802.7904 1737.4821 100.7143 -212562.1533 18349.2825 0.0000 0.0000 34485.5981 -155490.0648 299.0770 -189975.6629 -155399.7243 298.4626 81.0744 111.7946 560996.1652 4.7965 4.7093 PRESSURE: 1034000 9.14136 -70.8316 108.891 -70.8321 -58.4754 76.8768 108.891 76.8747 22.2516 GPRESSURE: 1034000 57.2922 -4.61408 131.171 -32.1647 -34.4523 78.5887 47.8186 110.11 31.5213 PRESSAVG: 1034000 -6.66221 -8.90191 1.06887 -8.90192 18.9673 6.62244 1.06887 6.62239 16.4834 GPRESSAVG: 1034000 -6.51755 -9.09298 0.819441 -8.26205 18.7419 7.23117 1.16508 6.24156 16.4037 TIMING: 1034000 CPU: 2688.45, 0.00255985/step Wall: 2688.45, 0.00255985/step, 6.37544 hours remaining, 210.003906 MB of memory in use. ENERGY: 1034000 625.2875 1802.8235 1722.6362 101.6433 -212819.8480 18540.7729 0.0000 0.0000 34377.1384 -155649.5463 298.1364 -190026.6847 -155558.3959 298.7495 -9.0275 18.1204 559523.3161 9.5962 9.5427 PRESSURE: 1035000 -107.226 32.8749 -23.3282 32.8745 139.572 128.249 -23.3267 128.25 -119.318 GPRESSURE: 1035000 -106.839 56.0701 -111.406 30.2378 177.895 150.989 -29.8354 128.405 -55.286 PRESSAVG: 1035000 -31.992 19.5988 -5.38487 19.5988 11.3778 26.248 -5.38488 26.248 22.2191 GPRESSAVG: 1035000 -31.9681 19.4436 -5.24822 19.6316 11.3016 25.9837 -5.26963 26.4436 22.3992 TIMING: 1035000 CPU: 2691.02, 0.00257086/step Wall: 2691.02, 0.00257086/step, 6.40216 hours remaining, 210.003906 MB of memory in use. ENERGY: 1035000 602.8112 1713.7339 1738.3340 103.5817 -211682.5458 17978.0287 0.0000 0.0000 34225.9141 -155320.1420 296.8249 -189546.0562 -155224.6823 298.5081 -28.9908 5.2567 560726.4129 0.5350 0.5776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1035000 WRITING COORDINATES TO DCD FILE MD.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: 1036000 -290.696 -145.483 69.9723 -145.484 -113.056 122.044 69.9718 122.044 -30.9333 GPRESSURE: 1036000 -191.769 -92.9734 88.9171 -186.384 -109.321 188.106 120.51 80.1626 -36.5031 PRESSAVG: 1036000 -6.6709 -8.65017 -3.12015 -8.65017 -14.7793 -43.4349 -3.12012 -43.4349 23.9147 GPRESSAVG: 1036000 -6.57896 -8.18847 -2.92435 -9.0123 -14.7559 -43.8913 -2.80735 -42.9746 23.8259 TIMING: 1036000 CPU: 2693.61, 0.00259032/step Wall: 2693.61, 0.00259032/step, 6.44989 hours remaining, 210.003906 MB of memory in use. ENERGY: 1036000 594.2464 1776.4396 1722.7645 90.9916 -211988.8107 18146.5406 0.0000 0.0000 34505.9308 -155151.8973 299.2533 -189657.8281 -155053.2064 299.6006 -144.8949 -112.5310 562289.1928 0.8215 0.8304 LDB: ============= START OF LOAD BALANCING ============== 2697.64 LDB: ============== END OF LOAD BALANCING =============== 2697.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2697.64 LDB: ============= START OF LOAD BALANCING ============== 2697.9 LDB: Largest compute 5841 load 0.020252 is 17.0% of average load 0.119003 LDB: Average compute 0.001339 is 1.1% of average load 0.119003 LDB: TIME 2697.9 LOAD: AVG 0.119003 MAX 0.163453 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.797 MB LDB: TIME 2697.9 LOAD: AVG 0.119003 MAX 0.163453 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: TIME 2697.9 LOAD: AVG 0.119003 MAX 0.163453 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: ============== END OF LOAD BALANCING =============== 2697.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2697.91 PRESSURE: 1037000 -3.56202 -59.9456 -151.183 -59.9469 -395.501 -134.401 -151.184 -134.402 -6.77743 GPRESSURE: 1037000 -0.127107 -115.54 -144.493 23.478 -308.957 -89.5461 -126.34 -114.465 11.0579 PRESSAVG: 1037000 -15.0325 -21.3039 -36.0527 -21.3039 9.74899 -8.45945 -36.0528 -8.45942 9.20793 GPRESSAVG: 1037000 -14.9582 -21.5262 -36.0763 -21.019 9.99397 -7.79659 -36.3153 -8.91163 8.97571 TIMING: 1037000 CPU: 2696.18, 0.00257334/step Wall: 2696.18, 0.00257334/step, 6.40691 hours remaining, 211.027344 MB of memory in use. ENERGY: 1037000 610.7044 1751.1441 1710.3393 106.3991 -212024.2264 18022.7603 0.0000 0.0000 34520.6716 -155302.2076 299.3812 -189822.8791 -155205.1639 299.3251 -135.2803 -99.3422 563949.5030 1.3082 1.3371 PRESSURE: 1038000 -128.891 -98.9921 -192.559 -98.9911 -436.563 -50.9546 -192.56 -50.9552 -369.719 GPRESSURE: 1038000 -123.041 -135.5 -169.243 -20.6624 -397.963 90.6542 -108.518 -57.3087 -310.788 PRESSAVG: 1038000 18.3311 -15.5445 -7.91981 -15.5445 0.691906 2.54146 -7.91981 2.54143 -20.1621 GPRESSAVG: 1038000 18.5016 -15.5975 -8.39715 -15.7596 0.444995 2.39106 -7.41839 2.40259 -19.9806 TIMING: 1038000 CPU: 2698.74, 0.00255919/step Wall: 2698.74, 0.00255919/step, 6.37096 hours remaining, 211.226562 MB of memory in use. ENERGY: 1038000 592.4556 1808.1782 1720.1424 105.7502 -211922.8591 17890.8158 0.0000 0.0000 34510.6539 -155294.8631 299.2943 -189805.5170 -155205.8564 299.1966 -311.7243 -277.2639 563656.5126 -0.3797 -0.3446 PRESSURE: 1039000 -181.355 -92.9221 89.6715 -92.9227 -331.662 84.4084 89.6718 84.4082 -400.188 GPRESSURE: 1039000 -162.968 -116.364 63.0917 -76.3951 -279.353 99.6188 31.4308 41.2717 -366.093 PRESSAVG: 1039000 15.8366 -30.1892 2.01302 -30.1893 -18.078 -1.62915 2.013 -1.62914 13.9925 GPRESSAVG: 1039000 15.6715 -30.1766 2.63682 -30.2993 -18.1847 -1.53543 1.49451 -1.84469 13.9704 TIMING: 1039000 CPU: 2701.3, 0.00255983/step Wall: 2701.3, 0.00255983/step, 6.37183 hours remaining, 211.226562 MB of memory in use. ENERGY: 1039000 604.8530 1768.4641 1725.0734 103.1537 -211863.1919 17802.7211 0.0000 0.0000 34477.9123 -155381.0144 299.0103 -189858.9267 -155279.9983 299.2995 -304.4017 -269.4714 563482.5220 3.9170 3.8190 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 1040000 -123.798 -26.9679 -58.7425 -26.9664 -61.5822 143.379 -58.7431 143.38 -103.425 GPRESSURE: 1040000 -67.8953 -36.6508 -68.1651 -10.2515 -107.616 139.44 -41.3547 136.199 -2.66585 PRESSAVG: 1040000 -10.9073 -7.94786 15.493 -7.94783 3.82911 5.81665 15.493 5.81665 13.6123 GPRESSAVG: 1040000 -10.9183 -7.9364 14.6711 -7.54437 3.82455 5.45114 16.2999 6.24261 13.7303 TIMING: 1040000 CPU: 2703.88, 0.00258291/step Wall: 2703.88, 0.00258291/step, 6.42856 hours remaining, 211.226562 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: 1040000 611.7427 1753.7149 1715.1626 106.9044 -212082.1785 18187.3890 0.0000 0.0000 34465.6410 -155241.6239 298.9039 -189707.2649 -155153.2815 299.5108 -96.2681 -59.3923 563852.6223 2.1780 2.2122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1040000 LDB: ============= START OF LOAD BALANCING ============== 2707.92 LDB: ============== END OF LOAD BALANCING =============== 2707.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2707.92 LDB: ============= START OF LOAD BALANCING ============== 2708.18 LDB: Largest compute 5795 load 0.020660 is 17.4% of average load 0.119066 LDB: Average compute 0.001336 is 1.1% of average load 0.119066 LDB: TIME 2708.18 LOAD: AVG 0.119066 MAX 0.163142 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.289 MB LDB: TIME 2708.18 LOAD: AVG 0.119066 MAX 0.163142 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.367 MB LDB: TIME 2708.18 LOAD: AVG 0.119066 MAX 0.163142 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.367 MB LDB: ============== END OF LOAD BALANCING =============== 2708.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2708.19 PRESSURE: 1041000 -137.331 46.647 -71.1817 46.6464 31.6423 -8.18766 -71.1816 -8.18747 -203.851 GPRESSURE: 1041000 -104.122 47.1142 -59.2301 -26.9976 19.8162 9.80488 -19.6568 -65.9671 -130.104 PRESSAVG: 1041000 -21.1979 25.5898 5.64713 25.5899 24.8294 -22.6216 5.64712 -22.6216 19.9712 GPRESSAVG: 1041000 -21.0176 24.6574 5.86209 25.6616 24.8503 -22.4019 5.3762 -22.9303 19.6891 TIMING: 1041000 CPU: 2706.46, 0.00257824/step Wall: 2706.46, 0.00257824/step, 6.41623 hours remaining, 212.507812 MB of memory in use. ENERGY: 1041000 623.4965 1817.4667 1725.9878 102.5041 -212172.7004 18126.6337 0.0000 0.0000 34651.0164 -155125.5951 300.5116 -189776.6116 -155026.8990 300.3608 -103.1800 -71.4700 562904.8092 7.8676 7.8406 PRESSURE: 1042000 -64.1364 51.1478 6.11378 51.1492 -135.352 -32.782 6.11368 -32.7821 219.938 GPRESSURE: 1042000 -25.9989 36.1298 -6.51369 16.3442 -119.725 -80.8963 5.88817 0.240305 268.532 PRESSAVG: 1042000 39.7117 4.34979 -0.80074 4.34981 -27.3928 16.4263 -0.800724 16.4263 1.64787 GPRESSAVG: 1042000 39.4054 5.03892 -1.14531 4.05372 -27.3112 16.1375 -0.717935 16.3713 1.81487 TIMING: 1042000 CPU: 2709.03, 0.00256721/step Wall: 2709.03, 0.00256721/step, 6.38807 hours remaining, 212.710938 MB of memory in use. ENERGY: 1042000 618.6396 1801.3722 1721.6599 93.1407 -212293.1889 18279.2590 0.0000 0.0000 34589.8995 -155189.2181 299.9815 -189779.1176 -155092.7987 300.1853 6.8166 40.9360 561971.1824 4.6556 4.6364 PRESSURE: 1043000 106.463 -17.0553 41.57 -17.0541 87.2355 -11.2698 41.5707 -11.2714 153.736 GPRESSURE: 1043000 175.373 -5.90877 32.9674 -68.4619 112.27 67.7374 68.1112 -30.5662 159.344 PRESSAVG: 1043000 4.28464 2.23101 -9.51943 2.23098 -8.34311 4.8748 -9.51944 4.87484 5.19632 GPRESSAVG: 1043000 4.40646 1.83436 -8.79762 2.64432 -8.0645 4.86244 -10.0252 5.06159 4.68821 TIMING: 1043000 CPU: 2711.59, 0.00255938/step Wall: 2711.59, 0.00255938/step, 6.36788 hours remaining, 212.710938 MB of memory in use. ENERGY: 1043000 599.7195 1776.4434 1725.3539 103.3609 -212373.0524 18544.7964 0.0000 0.0000 34622.1965 -155001.1818 300.2616 -189623.3783 -154904.5411 299.9534 115.8113 148.9957 562254.7594 0.3793 0.3434 PRESSURE: 1044000 -297.248 -0.468933 12.3377 -0.469776 -210.058 73.7567 12.3388 73.757 -182.438 GPRESSURE: 1044000 -244.886 30.0545 -64.6004 22.0247 -200.524 52.9562 75.2913 96.0461 -159.033 PRESSAVG: 1044000 -12.7387 19.5715 11.7772 19.5715 19.2187 -6.96912 11.7772 -6.96911 -16.4343 GPRESSAVG: 1044000 -12.4216 19.7151 11.009 19.2757 18.9765 -6.57108 12.59 -7.47882 -16.4105 TIMING: 1044000 CPU: 2714.15, 0.00256053/step Wall: 2714.15, 0.00256053/step, 6.37004 hours remaining, 212.710938 MB of memory in use. ENERGY: 1044000 606.5341 1861.4481 1721.8075 102.9855 -212122.5373 17945.5613 0.0000 0.0000 34959.7200 -154924.4808 303.1888 -189884.2008 -154830.3561 300.3144 -229.9148 -201.4808 564393.5763 -3.3181 -3.2852 LDB: ============= START OF LOAD BALANCING ============== 2718.18 LDB: ============== END OF LOAD BALANCING =============== 2718.18 LDB: =============== DONE WITH MIGRATION ================ 2718.18 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2718.44 LDB: Largest compute 5795 load 0.022891 is 19.2% of average load 0.119034 LDB: Average compute 0.001347 is 1.1% of average load 0.119034 LDB: TIME 2718.44 LOAD: AVG 0.119034 MAX 0.166928 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.539 MB LDB: TIME 2718.44 LOAD: AVG 0.119034 MAX 0.166928 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.746 MB LDB: TIME 2718.44 LOAD: AVG 0.119034 MAX 0.166928 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.746 MB LDB: ============== END OF LOAD BALANCING =============== 2718.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2718.45 WRITING COORDINATES TO DCD FILE MD.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: 1045000 112.45 37.5298 101.849 37.5316 -98.2259 -107.613 101.848 -107.613 57.2692 GPRESSURE: 1045000 193.192 -15.3407 99.4064 14.5308 -105.937 -147.258 83.6813 -88.6652 74.3374 PRESSAVG: 1045000 15.6319 -15.7197 -4.69276 -15.7197 -12.7012 17.8576 -4.69279 17.8576 -14.7654 GPRESSAVG: 1045000 15.4739 -14.9618 -4.20796 -15.7997 -12.3275 17.9645 -5.27591 17.867 -14.7089 TIMING: 1045000 CPU: 2716.77, 0.00262702/step Wall: 2716.77, 0.00262702/step, 6.53471 hours remaining, 211.800781 MB of memory in use. ENERGY: 1045000 623.4213 1791.0411 1727.2688 106.0519 -211960.2387 18098.5448 0.0000 0.0000 34536.7994 -155077.1115 299.5210 -189613.9109 -154983.5928 300.2935 23.8311 53.8641 560298.4919 -3.9449 -3.8541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1045000 PRESSURE: 1046000 -15.9189 -24.3103 -178.324 -24.3091 -156.929 -47.8473 -178.324 -47.8477 149.976 GPRESSURE: 1046000 -80.6023 -78.6619 -133.947 -43.1029 -23.2712 -107.141 -223.562 -42.0121 185.303 PRESSAVG: 1046000 21.2886 20.7646 22.485 20.7646 -1.98245 -6.77574 22.485 -6.77575 -42.4908 GPRESSAVG: 1046000 21.1502 20.0508 22.8476 21.2501 -2.01731 -6.97457 22.4588 -6.64588 -42.3156 TIMING: 1046000 CPU: 2719.34, 0.00256229/step Wall: 2719.34, 0.00256229/step, 6.37298 hours remaining, 211.800781 MB of memory in use. ENERGY: 1046000 611.9827 1822.6857 1704.6002 93.9887 -212581.9149 18272.1600 0.0000 0.0000 34781.5348 -155294.9627 301.6435 -190076.4976 -155199.0630 299.5431 -7.6241 27.1431 561257.8663 -7.7282 -7.7276 PRESSURE: 1047000 176.344 -23.3361 -43.0612 -23.3353 -0.475263 1.98979 -43.0609 1.98891 35.7554 GPRESSURE: 1047000 198.911 -23.3686 -67.1083 -131.251 32.6424 95.6442 -76.0665 -46.9054 76.6657 PRESSAVG: 1047000 1.37828 -26.2236 -16.0512 -26.2236 -3.5448 39.2142 -16.0511 39.2142 8.52303 GPRESSAVG: 1047000 1.58779 -25.9589 -16.0039 -26.7788 -3.77444 39.1249 -16.2818 38.9261 8.3201 TIMING: 1047000 CPU: 2721.9, 0.00256247/step Wall: 2721.9, 0.00256247/step, 6.37272 hours remaining, 211.800781 MB of memory in use. ENERGY: 1047000 595.9692 1790.3371 1723.0675 113.1373 -212314.2030 18250.5831 0.0000 0.0000 34621.4207 -155219.6881 300.2549 -189841.1087 -155121.8244 299.6496 70.5415 102.7397 560716.4268 2.1188 2.0445 PRESSURE: 1048000 -130.021 -25.1562 63.0376 -25.1571 258.886 17.1824 63.0382 17.1822 179.744 GPRESSURE: 1048000 -67.9406 -15.7258 78.5338 13.5525 326.077 54.0163 40.8615 90.5014 147.368 PRESSAVG: 1048000 -11.719 -38.5484 -5.48806 -38.5484 8.94233 -0.407947 -5.48803 -0.407961 26.5005 GPRESSAVG: 1048000 -11.7294 -38.2879 -5.47098 -38.4782 8.98438 -0.270602 -5.26687 -0.363677 26.467 TIMING: 1048000 CPU: 2724.47, 0.00256657/step Wall: 2724.47, 0.00256657/step, 6.38219 hours remaining, 211.800781 MB of memory in use. ENERGY: 1048000 602.1646 1769.7656 1693.1569 88.3062 -212575.2143 18509.5504 0.0000 0.0000 34583.0281 -155329.2426 299.9220 -189912.2706 -155235.6297 299.9268 102.8697 135.1681 561981.8513 7.9079 7.9073 LDB: ============= START OF LOAD BALANCING ============== 2728.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2728.5 LDB: =============== DONE WITH MIGRATION ================ 2728.5 LDB: ============= START OF LOAD BALANCING ============== 2728.76 LDB: Largest compute 5795 load 0.022553 is 19.0% of average load 0.118988 LDB: Average compute 0.001335 is 1.1% of average load 0.118988 LDB: TIME 2728.76 LOAD: AVG 0.118988 MAX 0.164231 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 2728.76 LOAD: AVG 0.118988 MAX 0.164231 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 2728.76 LOAD: AVG 0.118988 MAX 0.164231 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: ============== END OF LOAD BALANCING =============== 2728.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2728.77 PRESSURE: 1049000 -12.1023 -19.8893 177.303 -19.8898 96.4905 -39.283 177.303 -39.2836 -41.192 GPRESSURE: 1049000 55.7496 -13.1257 76.9521 24.679 77.1892 -2.34473 217.316 -56.084 16.0065 PRESSAVG: 1049000 -3.38748 -1.84086 15.7133 -1.84088 -19.0527 3.99667 15.7133 3.99666 0.217658 GPRESSAVG: 1049000 -3.8166 -2.28055 15.2389 -1.75548 -18.6576 3.74515 15.784 3.9404 0.155462 TIMING: 1049000 CPU: 2727.04, 0.00257684/step Wall: 2727.04, 0.00257684/step, 6.40702 hours remaining, 212.507812 MB of memory in use. ENERGY: 1049000 611.0570 1850.1097 1715.7194 94.0530 -212453.9779 18282.2403 0.0000 0.0000 34367.2976 -155533.5010 298.0510 -189900.7986 -155437.6036 299.2514 14.3987 49.6484 560338.8756 -7.4075 -7.4396 PRESSURE: 1050000 -95.1857 -205.623 -51.417 -205.624 -112.468 126.782 -51.4169 126.782 35.5451 GPRESSURE: 1050000 -36.8847 -228.462 -100.835 -126.615 -110.211 110.675 43.5748 151.392 54.872 PRESSAVG: 1050000 -5.38243 0.837135 32.1704 0.837114 16.7799 10.5183 32.1704 10.5183 -0.0619701 GPRESSAVG: 1050000 -5.34073 0.819485 32.6289 1.15344 16.6486 10.5768 31.7253 10.7018 -0.0261241 TIMING: 1050000 CPU: 2729.61, 0.00256699/step Wall: 2729.61, 0.00256699/step, 6.38182 hours remaining, 212.710938 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: 1050000 609.5661 1775.7550 1734.1863 107.1025 -211950.1830 18160.9640 0.0000 0.0000 34414.8002 -155147.8090 298.4630 -189562.6092 -155067.1947 300.1114 -57.3695 -30.7411 562034.7073 3.7785 3.7606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1050000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1050000 WRITING COORDINATES TO RESTART FILE AT STEP 1050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1051000 -10.1721 -70.5299 14.4817 -70.5299 -297.066 -2.98739 14.482 -2.98643 -1.04407 GPRESSURE: 1051000 77.9644 -112.544 7.32904 -78.2931 -287.902 4.81571 36.4465 -5.28802 10.8648 PRESSAVG: 1051000 8.47399 19.0564 16.9127 19.0564 2.84614 -1.29424 16.9127 -1.29426 6.82616 GPRESSAVG: 1051000 8.74859 19.5813 16.4597 18.2783 2.60772 -1.47069 17.4681 -1.17251 6.77599 TIMING: 1051000 CPU: 2732.21, 0.00260001/step Wall: 2732.21, 0.00260001/step, 6.46319 hours remaining, 212.710938 MB of memory in use. ENERGY: 1051000 642.9701 1804.3212 1701.6739 92.7605 -212514.0590 18218.6524 0.0000 0.0000 34434.7154 -155618.9656 298.6357 -190053.6810 -155522.4396 298.8353 -102.7607 -66.3577 561785.5402 6.0488 6.0441 PRESSURE: 1052000 -164.47 87.7138 -15.9682 87.7138 -169.871 -96.0696 -15.9679 -96.0693 -170.368 GPRESSURE: 1052000 -138.376 27.4997 -34.6078 172.222 -169.451 -37.6159 90.7878 1.75634 -93.4895 PRESSAVG: 1052000 28.5998 -2.74302 8.70492 -2.74296 -24.1551 16.9706 8.70496 16.9706 -16.2973 GPRESSAVG: 1052000 28.1085 -2.82228 8.67339 -2.2589 -23.7535 17.15 8.69472 17.2028 -16.191 TIMING: 1052000 CPU: 2734.78, 0.00256699/step Wall: 2734.78, 0.00256699/step, 6.38039 hours remaining, 212.710938 MB of memory in use. ENERGY: 1052000 585.5941 1745.9642 1733.5923 107.7451 -211918.3634 17887.2941 0.0000 0.0000 34660.1624 -155198.0112 300.5909 -189858.1736 -155105.3951 299.1477 -168.2366 -133.7723 560759.9770 -3.9509 -3.9454 LDB: ============= START OF LOAD BALANCING ============== 2738.81 LDB: ============== END OF LOAD BALANCING =============== 2738.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2738.82 LDB: ============= START OF LOAD BALANCING ============== 2739.07 LDB: Largest compute 5795 load 0.022776 is 19.2% of average load 0.118899 LDB: Average compute 0.001345 is 1.1% of average load 0.118899 LDB: TIME 2739.08 LOAD: AVG 0.118899 MAX 0.164139 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.004 MB LDB: TIME 2739.08 LOAD: AVG 0.118899 MAX 0.164139 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: TIME 2739.08 LOAD: AVG 0.118899 MAX 0.164139 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: ============== END OF LOAD BALANCING =============== 2739.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2739.08 PRESSURE: 1053000 -118.912 0.422626 32.6592 0.422486 -127.28 18.3054 32.659 18.304 -87.7025 GPRESSURE: 1053000 -105.496 -25.9518 0.525773 77.9475 -94.5729 77.8843 91.3272 39.6598 -41.2344 PRESSAVG: 1053000 -24.5808 -3.56344 -17.687 -3.56341 26.8795 17.1941 -17.687 17.1941 1.85571 GPRESSAVG: 1053000 -24.5981 -3.67953 -17.0134 -3.66586 26.7823 17.1057 -18.001 17.2699 1.89025 TIMING: 1053000 CPU: 2737.35, 0.00257694/step Wall: 2737.35, 0.00257694/step, 6.40441 hours remaining, 211.859375 MB of memory in use. ENERGY: 1053000 586.7659 1816.3325 1730.8782 95.9331 -212420.2770 18248.3130 0.0000 0.0000 34310.5251 -155631.5292 297.5587 -189942.0543 -155534.6688 298.8190 -111.2981 -80.4344 563022.1410 1.3848 1.3581 PRESSURE: 1054000 -246.55 -48.3921 6.79453 -48.3936 -195.913 26.9633 6.79555 26.963 -129.287 GPRESSURE: 1054000 -177.993 -47.3993 165.706 43.9591 -145.15 -27.1882 -4.41231 41.3552 -157.446 PRESSAVG: 1054000 12.4324 -0.501182 -2.0308 -0.501118 -19.047 8.72858 -2.0308 8.72858 0.490035 GPRESSAVG: 1054000 11.9986 -0.271941 -2.55871 -0.59853 -18.6279 8.82886 -1.85004 8.41511 0.142069 TIMING: 1054000 CPU: 2739.92, 0.00256185/step Wall: 2739.92, 0.00256185/step, 6.36619 hours remaining, 211.859375 MB of memory in use. ENERGY: 1054000 642.4076 1725.2483 1752.2634 105.1709 -212288.1780 18133.1337 0.0000 0.0000 34519.4400 -155410.5142 299.3705 -189929.9542 -155321.7916 298.5194 -190.5835 -160.1963 562777.7099 -2.0415 -2.1624 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1055000 WRITING COORDINATES TO RESTART FILE AT STEP 1055000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1055000 81.5084 -26.4168 148.121 -26.4172 122.256 169.038 148.121 169.038 -3.67533 GPRESSURE: 1055000 116.096 -101.307 55.4769 25.4433 106.789 147.885 159.122 218.812 82.0989 PRESSAVG: 1055000 -15.2746 -6.58753 6.1995 -6.5875 14.7475 10.436 6.19949 10.436 17.5533 GPRESSAVG: 1055000 -14.7494 -7.70368 6.07857 -6.54153 14.2785 10.1604 6.71846 10.615 17.5637 TIMING: 1055000 CPU: 2742.49, 0.00257402/step Wall: 2742.49, 0.00257402/step, 6.39573 hours remaining, 211.859375 MB of memory in use. ENERGY: 1055000 602.9467 1766.7053 1729.0716 102.9704 -212728.6715 18418.9362 0.0000 0.0000 34515.4355 -155592.6059 299.3358 -190108.0414 -155495.2344 298.6164 66.6963 101.6612 560171.5391 5.6754 5.6976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1055000 WRITING VELOCITIES TO RESTART FILE AT STEP 1055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1056000 -130.895 -22.7505 -84.4821 -22.7494 -111.148 97.4227 -84.4818 97.4225 -137.617 GPRESSURE: 1056000 -102.893 74.0667 -48.6002 -40.6854 -82.8027 63.4897 -2.28426 79.6423 -90.9566 PRESSAVG: 1056000 6.72686 -15.615 6.78126 -15.615 -4.05042 12.348 6.78125 12.348 -6.8562 GPRESSAVG: 1056000 6.42834 -14.6575 7.23375 -15.7134 -3.76334 12.607 6.37007 12.0469 -7.03683 TIMING: 1056000 CPU: 2745.06, 0.00256931/step Wall: 2745.06, 0.00256931/step, 6.3833 hours remaining, 211.859375 MB of memory in use. ENERGY: 1056000 599.4288 1776.8229 1718.9602 106.5628 -212473.2215 18289.7870 0.0000 0.0000 34521.7450 -155459.9147 299.3905 -189981.6597 -155367.9221 298.6081 -126.5534 -92.2173 562804.3097 -1.3933 -1.4573 LDB: ============= START OF LOAD BALANCING ============== 2749.09 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2749.09 LDB: =============== DONE WITH MIGRATION ================ 2749.1 LDB: ============= START OF LOAD BALANCING ============== 2749.35 LDB: Largest compute 5841 load 0.021400 is 18.0% of average load 0.119035 LDB: Average compute 0.001339 is 1.1% of average load 0.119035 LDB: TIME 2749.36 LOAD: AVG 0.119035 MAX 0.163237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.055 MB LDB: TIME 2749.36 LOAD: AVG 0.119035 MAX 0.163237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: TIME 2749.36 LOAD: AVG 0.119035 MAX 0.163237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2749.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2749.36 PRESSURE: 1057000 -103.576 17.953 -47.5726 17.9526 25.4727 -103.04 -47.5715 -103.041 211.511 GPRESSURE: 1057000 -70.9697 39.1673 -98.8095 -36.4283 43.6121 -132.235 37.9692 -81.5543 270.814 PRESSAVG: 1057000 6.61871 20.3059 6.24256 20.306 -8.94714 -33.6308 6.24254 -33.6308 15.1893 GPRESSAVG: 1057000 6.64711 19.7331 5.8392 20.5279 -9.33427 -33.7974 6.42322 -33.8353 15.44 TIMING: 1057000 CPU: 2747.63, 0.00257586/step Wall: 2747.63, 0.00257586/step, 6.39886 hours remaining, 211.343750 MB of memory in use. ENERGY: 1057000 622.6538 1778.0257 1730.3008 97.1565 -212788.1993 18538.9870 0.0000 0.0000 34555.4410 -155465.6346 299.6827 -190021.0756 -155372.5916 299.7103 44.4691 81.1521 560994.9841 4.2870 4.2509 PRESSURE: 1058000 -194.552 138.912 -63.0485 138.912 -124.372 -58.2744 -63.0488 -58.2741 8.74 GPRESSURE: 1058000 -119.959 19.9252 -11.8281 227.631 -57.39 -77.3057 -108.389 -18.161 -29.9078 PRESSAVG: 1058000 6.09635 -28.2323 -6.55918 -28.2322 6.44306 -30.3979 -6.5592 -30.3978 7.6187 GPRESSAVG: 1058000 5.86822 -28.4284 -6.64133 -28.0516 6.85961 -30.1471 -6.72711 -30.591 7.32428 TIMING: 1058000 CPU: 2750.2, 0.00256078/step Wall: 2750.2, 0.00256078/step, 6.3607 hours remaining, 211.542969 MB of memory in use. ENERGY: 1058000 624.2172 1805.0776 1753.8539 95.6704 -212278.0610 18106.2839 0.0000 0.0000 34540.8709 -155352.0871 299.5563 -189892.9580 -155253.9321 299.0798 -103.3948 -69.0855 561482.0581 6.7194 6.6840 PRESSURE: 1059000 -245.276 -147.412 -102.229 -147.412 293.236 107.461 -102.228 107.463 254.762 GPRESSURE: 1059000 -163.16 -127.544 -154.84 -133.391 279.721 143.889 -76.364 67.8058 286.387 PRESSAVG: 1059000 -6.08724 11.7579 21.4004 11.7579 2.96605 -7.56866 21.4003 -7.56867 29.5596 GPRESSAVG: 1059000 -5.91061 11.7143 21.2986 11.8044 2.76541 -7.90576 21.235 -7.32664 29.4611 TIMING: 1059000 CPU: 2752.76, 0.00256327/step Wall: 2752.76, 0.00256327/step, 6.36616 hours remaining, 211.542969 MB of memory in use. ENERGY: 1059000 596.3868 1837.1553 1748.7400 105.1829 -212447.2226 18300.4616 0.0000 0.0000 34727.9701 -155131.3261 301.1790 -189859.2962 -155031.0798 299.8301 100.9075 134.3159 560126.1614 8.8128 8.7720 PRESSURE: 1060000 50.6477 75.3615 -180.167 75.363 215.488 117.378 -180.167 117.377 -3.74222 GPRESSURE: 1060000 47.7255 152.373 -172.936 90.6458 258.471 152.484 -142.877 52.3627 53.5422 PRESSAVG: 1060000 -38.3729 2.12537 -15.5435 2.12536 38.4738 2.17835 -15.5436 2.17831 3.03587 GPRESSAVG: 1060000 -38.5242 2.3749 -15.2315 2.1552 38.457 2.09212 -15.9454 1.92253 3.2362 TIMING: 1060000 CPU: 2755.32, 0.00256442/step Wall: 2755.32, 0.00256442/step, 6.3683 hours remaining, 211.542969 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: 1060000 595.9018 1811.0473 1737.1234 106.4424 -212391.2383 18385.0731 0.0000 0.0000 34711.3496 -155044.3007 301.0348 -189755.6503 -154956.3596 299.9767 87.4644 119.9130 562509.2761 1.0456 1.0564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1060000 WRITING COORDINATES TO DCD FILE MD.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 ============== 2759.45 LDB: ============== END OF LOAD BALANCING =============== 2759.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2759.45 LDB: ============= START OF LOAD BALANCING ============== 2759.71 LDB: Largest compute 5795 load 0.020925 is 17.6% of average load 0.118935 LDB: Average compute 0.001340 is 1.1% of average load 0.118935 LDB: TIME 2759.71 LOAD: AVG 0.118935 MAX 0.167489 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210 MB LDB: TIME 2759.71 LOAD: AVG 0.118935 MAX 0.167489 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: TIME 2759.71 LOAD: AVG 0.118935 MAX 0.167489 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: ============== END OF LOAD BALANCING =============== 2759.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2759.72 PRESSURE: 1061000 24.6499 169.461 21.5385 169.461 28.4044 30.8502 21.5379 30.8512 201.647 GPRESSURE: 1061000 35.7916 199.107 77.9622 205.78 63.4021 73.667 13.4838 38.3771 254.821 PRESSAVG: 1061000 21.9492 36.5205 12.2975 36.5205 22.1354 -26.5443 12.2975 -26.5443 -24.0996 GPRESSAVG: 1061000 21.8363 36.4044 12.0525 36.5772 22.0843 -26.2316 12.734 -26.2242 -24.116 TIMING: 1061000 CPU: 2757.99, 0.00266878/step Wall: 2757.99, 0.00266878/step, 6.62674 hours remaining, 209.488281 MB of memory in use. ENERGY: 1061000 588.6130 1771.4457 1745.3945 110.7243 -212717.0558 18512.5585 0.0000 0.0000 34537.6670 -155450.6528 299.5286 -189988.3198 -155355.0058 299.8048 84.9005 118.0050 560830.4584 6.6617 6.6015 PRESSURE: 1062000 -61.5296 -112.987 118.268 -112.988 -110.351 49.5928 118.267 49.5929 82.1141 GPRESSURE: 1062000 16.5529 -48.2666 65.5041 -106.187 -60.1275 32.4449 157.585 41.5825 50.1295 PRESSAVG: 1062000 -53.4024 -3.96073 8.89619 -3.96069 31.4088 -4.89615 8.89616 -4.89614 33.5483 GPRESSAVG: 1062000 -53.3005 -4.44749 8.88193 -3.77209 31.3122 -4.64158 8.77814 -5.12867 33.2871 TIMING: 1062000 CPU: 2760.56, 0.00256487/step Wall: 2760.56, 0.00256487/step, 6.36801 hours remaining, 209.488281 MB of memory in use. ENERGY: 1062000 599.5131 1825.9963 1713.0931 92.1583 -212194.3136 18139.1229 0.0000 0.0000 34498.8229 -155325.6069 299.1917 -189824.4299 -155230.4598 299.4921 -29.9222 2.1850 562382.4055 3.8516 3.7662 PRESSURE: 1063000 21.823 7.39383 -23.1558 7.39377 23.0598 -180.063 -23.1568 -180.063 -113.974 GPRESSURE: 1063000 96.7804 -63.4895 -93.4424 28.0494 45.9337 -182.919 7.5741 -186.317 -111.123 PRESSAVG: 1063000 5.30307 -21.7249 -2.40581 -21.7249 32.8875 -2.85785 -2.40581 -2.85786 -17.6743 GPRESSAVG: 1063000 5.11035 -21.9535 -2.46261 -22.2797 32.5897 -3.19887 -2.15644 -2.61363 -17.4323 TIMING: 1063000 CPU: 2763.12, 0.00255937/step Wall: 2763.12, 0.00255937/step, 6.35364 hours remaining, 209.488281 MB of memory in use. ENERGY: 1063000 627.7987 1788.8960 1751.5483 108.9384 -212372.8055 18297.2313 0.0000 0.0000 34397.6783 -155400.7144 298.3145 -189798.3927 -155312.2387 299.1921 -23.0304 10.5304 560058.3577 6.8388 6.7559 PRESSURE: 1064000 -108.212 15.4031 79.9 15.4021 136.423 -84.8996 79.9004 -84.8994 204.247 GPRESSURE: 1064000 -28.9539 56.9067 39.9021 -2.98098 121.461 -82.627 74.6515 -41.6522 234.172 PRESSAVG: 1064000 -1.54161 -15.5283 -20.7126 -15.5284 8.09727 -15.7799 -20.7126 -15.78 -0.935456 GPRESSAVG: 1064000 -1.45823 -15.1191 -20.8999 -15.4203 8.47888 -15.7282 -20.4707 -15.8395 -1.28601 TIMING: 1064000 CPU: 2765.68, 0.0025678/step Wall: 2765.68, 0.0025678/step, 6.37384 hours remaining, 209.488281 MB of memory in use. ENERGY: 1064000 575.4174 1798.0862 1714.4480 89.1882 -212162.3800 18311.3447 0.0000 0.0000 34542.3020 -155131.5935 299.5688 -189673.8955 -155047.3871 299.3271 77.4858 108.8928 561593.2559 1.8734 1.9115 LDB: ============= START OF LOAD BALANCING ============== 2769.72 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2769.72 LDB: =============== DONE WITH MIGRATION ================ 2769.72 LDB: ============= START OF LOAD BALANCING ============== 2769.98 LDB: Largest compute 5841 load 0.020542 is 17.3% of average load 0.119038 LDB: Average compute 0.001337 is 1.1% of average load 0.119038 LDB: TIME 2769.98 LOAD: AVG 0.119038 MAX 0.163476 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.773 MB LDB: TIME 2769.98 LOAD: AVG 0.119038 MAX 0.163476 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.773 MB LDB: TIME 2769.98 LOAD: AVG 0.119038 MAX 0.163476 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.773 MB LDB: ============== END OF LOAD BALANCING =============== 2769.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2769.99 PRESSURE: 1065000 175.511 23.8864 -110.325 23.8844 -147.218 130.094 -110.327 130.094 -88.0033 GPRESSURE: 1065000 179.028 -14.2052 -41.789 24.3223 -113.731 54.5005 -187.037 222.834 -26.2243 PRESSAVG: 1065000 -29.9237 2.60152 -11.865 2.60153 10.5614 -15.4006 -11.8651 -15.4006 24.1789 GPRESSAVG: 1065000 -29.6378 2.51141 -11.6776 2.84963 10.3839 -15.4217 -12.1624 -15.4778 24.2293 TIMING: 1065000 CPU: 2768.26, 0.00257731/step Wall: 2768.26, 0.00257731/step, 6.39673 hours remaining, 211.996094 MB of memory in use. ENERGY: 1065000 579.4699 1781.0076 1762.7724 103.6387 -212242.6696 18254.4857 0.0000 0.0000 34680.6078 -155080.6875 300.7682 -189761.2953 -154976.9928 300.6512 -19.9035 13.0245 561337.9472 1.6055 1.6585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1065000 WRITING COORDINATES TO DCD FILE MD.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 -167.69 134.174 -15.0899 134.173 66.1221 15.0304 -15.0892 15.0292 114.646 GPRESSURE: 1066000 -129.659 69.6248 9.75271 78.9003 45.2373 -21.0777 -50.734 52.9173 202.191 PRESSAVG: 1066000 -0.593915 -5.78432 -8.14186 -5.7843 -10.293 2.22411 -8.14185 2.22413 10.6175 GPRESSAVG: 1066000 -0.708012 -6.17457 -8.58893 -6.15858 -10.3491 2.05993 -7.81986 2.14365 10.8679 TIMING: 1066000 CPU: 2770.86, 0.0026031/step Wall: 2770.86, 0.0026031/step, 6.46004 hours remaining, 212.195312 MB of memory in use. ENERGY: 1066000 584.9088 1849.4810 1763.1484 103.4527 -212590.4162 18385.0950 0.0000 0.0000 34520.0664 -155384.2639 299.3759 -189904.3303 -155290.4008 300.0430 4.3591 39.2564 561666.8237 -0.0898 -0.0631 PRESSURE: 1067000 16.2696 -45.0725 -18.1459 -45.0712 -170.768 -123.477 -18.146 -123.476 75.4961 GPRESSURE: 1067000 96.3307 -85.5492 23.4883 6.60296 -142.433 -233.485 -35.7173 -96.2884 65.6534 PRESSAVG: 1067000 9.4755 -34.3828 -15.5523 -34.3828 -46.3354 -3.13347 -15.5523 -3.13346 50.0812 GPRESSAVG: 1067000 9.57417 -34.2776 -15.1811 -34.0262 -46.1108 -2.85647 -15.987 -3.45521 49.7135 TIMING: 1067000 CPU: 2773.43, 0.00256403/step Wall: 2773.43, 0.00256403/step, 6.36235 hours remaining, 212.195312 MB of memory in use. ENERGY: 1067000 602.7925 1748.6793 1716.4334 113.5075 -212152.0546 18090.3000 0.0000 0.0000 34549.5546 -155330.7874 299.6317 -189880.3420 -155233.2940 299.4622 -26.3342 6.5170 560622.3985 4.4071 4.3923 PRESSURE: 1068000 -35.1978 92.1977 -83.2123 92.1991 40.0484 -37.9372 -83.213 -37.9377 3.13221 GPRESSURE: 1068000 19.1275 78.5977 -59.1731 147.203 20.8211 74.5981 -112.212 -129.445 70.3855 PRESSAVG: 1068000 23.7397 -0.193026 5.40653 -0.193019 -16.4957 -10.3778 5.40655 -10.3778 -4.17414 GPRESSAVG: 1068000 23.78 -0.288894 4.93803 -0.0329826 -16.7849 -10.0551 5.65356 -10.2326 -3.98219 TIMING: 1068000 CPU: 2775.99, 0.00255724/step Wall: 2775.99, 0.00255724/step, 6.34481 hours remaining, 212.195312 MB of memory in use. ENERGY: 1068000 633.3629 1770.0841 1705.5709 96.8989 -212114.0269 18111.0893 0.0000 0.0000 34479.9422 -155317.0786 299.0279 -189797.0208 -155221.1487 298.7383 2.6609 36.7780 560748.0129 1.0233 1.0043 LDB: ============= START OF LOAD BALANCING ============== 2780.02 LDB: ============== END OF LOAD BALANCING =============== 2780.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2780.02 LDB: ============= START OF LOAD BALANCING ============== 2780.28 LDB: Largest compute 5795 load 0.022022 is 18.5% of average load 0.119036 LDB: Average compute 0.001336 is 1.1% of average load 0.119036 LDB: TIME 2780.28 LOAD: AVG 0.119036 MAX 0.164588 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.027 MB LDB: TIME 2780.28 LOAD: AVG 0.119036 MAX 0.164588 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.027 MB LDB: TIME 2780.28 LOAD: AVG 0.119036 MAX 0.164588 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.027 MB LDB: ============== END OF LOAD BALANCING =============== 2780.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2780.29 PRESSURE: 1069000 6.15621 -24.9599 21.9635 -24.9599 80.596 -73.5343 21.9627 -73.5342 69.33 GPRESSURE: 1069000 35.7705 -2.10284 2.80187 -18.1654 120.391 -43.8103 40.8379 -158.423 84.5882 PRESSAVG: 1069000 -23.768 27.3368 -7.98135 27.3368 34.0042 7.38609 -7.98133 7.38611 15.7608 GPRESSAVG: 1069000 -23.7854 27.6573 -7.47246 27.2273 34.1035 6.7492 -8.33778 8.06855 15.6106 TIMING: 1069000 CPU: 2778.57, 0.00258226/step Wall: 2778.57, 0.00258226/step, 6.40615 hours remaining, 211.417969 MB of memory in use. ENERGY: 1069000 596.1579 1749.1373 1717.3418 96.3880 -212633.6989 18208.4974 0.0000 0.0000 34451.7099 -155814.4666 298.7831 -190266.1765 -155723.9347 298.7147 52.0274 80.2498 560433.8378 8.6657 8.6429 PRESSURE: 1070000 -123.513 -151.272 -11.04 -151.273 -253.086 -85.4694 -11.0408 -85.4698 -212.631 GPRESSURE: 1070000 -108.123 -119.628 -32.7669 -166.177 -252.874 -125.023 -17.1576 -44.3665 -140.15 PRESSAVG: 1070000 -5.83633 -9.77045 40.3651 -9.77043 9.31986 -29.4649 40.3652 -29.4649 -8.99262 GPRESSAVG: 1070000 -6.04119 -9.95759 40.1427 -9.92434 9.27521 -29.1954 40.7119 -29.7736 -8.74052 TIMING: 1070000 CPU: 2781.14, 0.00256967/step Wall: 2781.14, 0.00256967/step, 6.3742 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: 1070000 622.2721 1796.9563 1729.9044 105.1942 -212340.6946 17916.8824 0.0000 0.0000 34286.9785 -155882.5068 297.3545 -190169.4853 -155786.2117 298.3560 -196.4102 -167.0490 561774.6788 -1.8364 -1.8355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1070000 WRITING COORDINATES TO DCD FILE MD.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 -74.5978 114.226 -68.0584 114.227 -82.5796 -29.3534 -68.0594 -29.3526 -52.729 GPRESSURE: 1071000 -22.9128 115.662 -67.4903 128.812 -38.8549 -80.3917 -18.4944 -54.7996 -50.3807 PRESSAVG: 1071000 2.22342 -11.3979 -15.6105 -11.3979 7.59399 -3.87453 -15.6105 -3.87461 1.55246 GPRESSAVG: 1071000 2.2691 -11.1542 -15.4176 -11.5298 7.60301 -3.94053 -15.963 -3.47904 1.50923 TIMING: 1071000 CPU: 2783.73, 0.00259228/step Wall: 2783.73, 0.00259228/step, 6.42957 hours remaining, 211.417969 MB of memory in use. ENERGY: 1071000 621.4471 1810.2891 1726.5650 96.4602 -212750.9808 18337.0631 0.0000 0.0000 34197.7576 -155961.3987 296.5807 -190159.1563 -155866.4483 298.0730 -69.9688 -37.3828 561470.7550 3.7900 3.7938 PRESSURE: 1072000 48.3577 70.9135 -75.501 70.9137 -187.237 78.8203 -75.5019 78.8199 -108.422 GPRESSURE: 1072000 39.1325 89.3487 -40.7425 11.9624 -154.031 48.782 -103.182 135.025 -39.2416 PRESSAVG: 1072000 -29.4083 15.2784 0.856248 15.2784 29.8917 10.2444 0.856258 10.2443 10.6988 GPRESSAVG: 1072000 -29.6216 15.333 0.82289 15.3028 30.1434 10.456 0.8984 10.3101 10.7654 TIMING: 1072000 CPU: 2786.3, 0.00256613/step Wall: 2786.3, 0.00256613/step, 6.36401 hours remaining, 211.417969 MB of memory in use. ENERGY: 1072000 627.9653 1796.1542 1708.7263 99.2844 -212476.9425 18114.2050 0.0000 0.0000 34281.0553 -155849.5520 297.3031 -190130.6073 -155750.6045 297.7017 -82.4340 -51.3799 560852.0148 3.7274 3.7624 LDB: ============= START OF LOAD BALANCING ============== 2790.33 LDB: ============== END OF LOAD BALANCING =============== 2790.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2790.33 LDB: ============= START OF LOAD BALANCING ============== 2790.59 LDB: Largest compute 5795 load 0.023485 is 19.7% of average load 0.118971 LDB: Average compute 0.001342 is 1.1% of average load 0.118971 LDB: TIME 2790.59 LOAD: AVG 0.118971 MAX 0.162082 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.738 MB LDB: TIME 2790.59 LOAD: AVG 0.118971 MAX 0.162082 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.941 MB LDB: TIME 2790.59 LOAD: AVG 0.118971 MAX 0.162082 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.941 MB LDB: ============== END OF LOAD BALANCING =============== 2790.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2790.6 PRESSURE: 1073000 -24.6702 -102.04 -89.978 -102.041 -118.763 12.9609 -89.9785 12.9609 -231.278 GPRESSURE: 1073000 15.4281 -153.958 -58.3285 -78.7089 -51.4749 73.9042 -158.694 24.1815 -245.407 PRESSAVG: 1073000 -7.51313 8.65781 -2.07322 8.65784 29.7307 10.3882 -2.0732 10.3882 -18.2234 GPRESSAVG: 1073000 -7.10846 8.30631 -2.15493 8.74494 29.7006 10.3511 -1.97872 10.1285 -18.3458 TIMING: 1073000 CPU: 2788.87, 0.00257188/step Wall: 2788.87, 0.00257188/step, 6.37755 hours remaining, 212.761719 MB of memory in use. ENERGY: 1073000 654.6373 1781.8062 1734.3430 85.0421 -212234.8564 18128.0480 0.0000 0.0000 34608.2404 -155242.7393 300.1406 -189850.9797 -155144.4123 298.9635 -124.9037 -93.8179 562094.4123 1.3314 1.4155 PRESSURE: 1074000 50.0488 -111.912 -146.023 -111.911 -89.4888 130.778 -146.022 130.777 -367.959 GPRESSURE: 1074000 96.1594 -85.1631 -129.514 -60.9946 -53.8259 211.808 -144.643 66.487 -353.324 PRESSAVG: 1074000 2.19281 17.3891 0.885933 17.3891 21.8677 -16.639 0.8859 -16.639 3.32527 GPRESSAVG: 1074000 1.95367 17.5529 1.12972 17.8276 21.874 -16.4184 0.483775 -16.8587 3.53157 TIMING: 1074000 CPU: 2791.44, 0.00256793/step Wall: 2791.44, 0.00256793/step, 6.36705 hours remaining, 212.898438 MB of memory in use. ENERGY: 1074000 605.2700 1718.2215 1736.8358 97.2042 -211775.2248 17965.0783 0.0000 0.0000 34439.9897 -155212.6253 298.6815 -189652.6150 -155120.5437 299.4707 -135.7997 -103.6636 561056.6519 9.1286 9.1197 WRITING VELOCITIES TO RESTART FILE AT STEP 1075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1075000 221.643 -145.041 -27.7956 -145.04 -131.611 37.6042 -27.7955 37.6057 -6.27153 GPRESSURE: 1075000 218.646 -94.3642 3.98587 -126.934 -78.678 49.8675 -70.3972 -9.9931 35.3152 PRESSAVG: 1075000 19.2252 -8.26673 -11.1188 -8.2667 8.76886 -4.50359 -11.1188 -4.50363 -4.54059 GPRESSAVG: 1075000 19.1374 -8.4007 -11.2554 -8.43564 8.95403 -5.08106 -10.6853 -4.46316 -4.50874 TIMING: 1075000 CPU: 2794.01, 0.00257827/step Wall: 2794.01, 0.00257827/step, 6.39197 hours remaining, 212.898438 MB of memory in use. ENERGY: 1075000 567.8911 1798.8466 1718.5372 102.6556 -212475.5628 18277.8447 0.0000 0.0000 34607.8853 -155401.9021 300.1375 -190009.7875 -155303.8068 299.6126 27.9202 58.4277 561191.3917 7.8178 7.8609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1075000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1075000 WRITING COORDINATES TO RESTART FILE AT STEP 1075000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1076000 102.725 23.1318 -104.527 23.1333 -16.4475 34.2715 -104.527 34.2729 39.1358 GPRESSURE: 1076000 125.763 59.1484 -173.559 -99.6951 39.7285 12.0625 -74.969 30.2421 57.7406 PRESSAVG: 1076000 21.0079 -14.196 -0.584298 -14.196 0.305209 -3.96636 -0.584302 -3.96634 -11.9981 GPRESSAVG: 1076000 21.2445 -13.8258 -0.430328 -14.1736 -0.111742 -3.87913 -0.462835 -3.47548 -12.1174 TIMING: 1076000 CPU: 2796.63, 0.00261851/step Wall: 2796.63, 0.00261851/step, 6.491 hours remaining, 212.898438 MB of memory in use. ENERGY: 1076000 556.7754 1773.8410 1729.2760 94.3258 -212624.6845 18541.0837 0.0000 0.0000 34406.2440 -155523.1386 298.3888 -189929.3826 -155433.8260 299.1325 41.8046 74.4109 563031.4687 3.1050 3.0051 LDB: ============= START OF LOAD BALANCING ============== 2800.67 LDB: ============== END OF LOAD BALANCING =============== 2800.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2800.67 LDB: ============= START OF LOAD BALANCING ============== 2800.93 LDB: Largest compute 5795 load 0.022964 is 19.3% of average load 0.119011 LDB: Average compute 0.001341 is 1.1% of average load 0.119011 LDB: TIME 2800.93 LOAD: AVG 0.119011 MAX 0.165869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.152 MB LDB: TIME 2800.93 LOAD: AVG 0.119011 MAX 0.165869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: TIME 2800.93 LOAD: AVG 0.119011 MAX 0.165869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2800.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2800.94 PRESSURE: 1077000 143.08 44.544 42.7172 44.5433 -28.1595 13.7797 42.7177 13.7787 122.963 GPRESSURE: 1077000 142.085 64.9193 -16.5546 6.21901 5.98345 35.0318 70.9441 26.0861 180.637 PRESSAVG: 1077000 -8.34196 -21.762 23.7651 -21.762 -16.4989 16.7307 23.7651 16.7307 26.3616 GPRESSAVG: 1077000 -8.48385 -21.3507 23.6689 -21.9145 -16.3795 16.9432 23.9574 16.5668 26.2069 TIMING: 1077000 CPU: 2799.22, 0.00258536/step Wall: 2799.22, 0.00258536/step, 6.40811 hours remaining, 213.332031 MB of memory in use. ENERGY: 1077000 599.9539 1789.0086 1750.1763 101.0778 -212821.1688 18358.2193 0.0000 0.0000 34498.4170 -155724.3159 299.1882 -190222.7329 -155625.0992 298.5764 79.2944 109.5686 559833.6671 0.5069 0.4479 PRESSURE: 1078000 28.342 158.371 -9.54034 158.372 -32.8615 -180.171 -9.53999 -180.17 43.5696 GPRESSURE: 1078000 122.497 101.722 0.170865 119.256 -51.7306 -155.207 -24.1784 -220.436 64.1586 PRESSAVG: 1078000 -8.48456 19.4427 -14.3028 19.4427 7.88882 -38.4406 -14.3028 -38.4405 -3.22936 GPRESSAVG: 1078000 -8.81815 18.7861 -14.3353 19.4459 7.80827 -38.4608 -14.1847 -38.6295 -3.00559 TIMING: 1078000 CPU: 2801.78, 0.00256063/step Wall: 2801.78, 0.00256063/step, 6.3461 hours remaining, 213.531250 MB of memory in use. ENERGY: 1078000 586.8137 1737.7717 1747.0260 91.9807 -212155.4859 18257.4196 0.0000 0.0000 34416.4680 -155318.0064 298.4775 -189734.4744 -155225.4573 298.3384 13.0167 44.9752 562405.6551 -1.2750 -1.3385 PRESSURE: 1079000 9.70108 10.2288 121.565 10.2287 45.9522 167.38 121.565 167.38 -4.19552 GPRESSURE: 1079000 15.8109 -73.1723 213.821 46.835 81.045 197.431 50.9212 100.689 60.0364 PRESSAVG: 1079000 4.68253 15.2978 14.515 15.2978 14.1914 -36.5942 14.515 -36.5942 -10.3819 GPRESSAVG: 1079000 4.83097 16.0332 14.8232 15.341 14.1568 -36.8467 14.4322 -36.2467 -10.5631 TIMING: 1079000 CPU: 2804.34, 0.002566/step Wall: 2804.34, 0.002566/step, 6.35869 hours remaining, 213.531250 MB of memory in use. ENERGY: 1079000 634.2556 1793.5919 1729.5120 95.5552 -212519.2871 18272.3532 0.0000 0.0000 34759.5667 -155234.4526 301.4530 -189994.0193 -155134.1394 299.4032 17.1526 52.2974 560730.8952 2.8307 2.8082 PRESSURE: 1080000 -317.39 -182.93 36.49 -182.929 -337.78 -67.1216 36.4898 -67.1229 -166.508 GPRESSURE: 1080000 -260.418 -233.489 -18.2317 -177.373 -307.86 -59.0408 29.3156 -40.9407 -161.328 PRESSAVG: 1080000 15.0796 -21.6515 -26.5551 -21.6515 -16.9324 10.3598 -26.555 10.3598 -10.7119 GPRESSAVG: 1080000 15.1846 -22.0954 -27.2744 -21.8243 -16.8906 10.6222 -26.2942 10.2093 -10.7241 TIMING: 1080000 CPU: 2806.91, 0.0025626/step Wall: 2806.91, 0.0025626/step, 6.34955 hours remaining, 213.531250 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: 1080000 648.6117 1760.5958 1724.4267 98.9601 -212056.2627 18052.0116 0.0000 0.0000 34297.4547 -155474.2021 297.4453 -189771.6568 -155376.5645 299.7251 -273.8929 -243.2022 561512.8402 -4.1882 -4.1434 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.dcd AT STEP 1080000 WRITING COORDINATES TO RESTART FILE AT STEP 1080000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 2811 LDB: ============== END OF LOAD BALANCING =============== 2811 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2811 LDB: ============= START OF LOAD BALANCING ============== 2811.25 LDB: Largest compute 5795 load 0.023761 is 20.0% of average load 0.118972 LDB: Average compute 0.001340 is 1.1% of average load 0.118972 LDB: TIME 2811.26 LOAD: AVG 0.118972 MAX 0.16084 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.586 MB LDB: TIME 2811.26 LOAD: AVG 0.118972 MAX 0.16084 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: TIME 2811.26 LOAD: AVG 0.118972 MAX 0.16084 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: ============== END OF LOAD BALANCING =============== 2811.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2811.26 PRESSURE: 1081000 -83.4071 38.5505 72.1062 38.5511 -15.7255 186.958 72.1067 186.957 -30.6238 GPRESSURE: 1081000 3.52278 -50.5693 35.5783 140.888 -20.0336 194.646 12.0646 182.604 -9.28397 PRESSAVG: 1081000 16.2786 -40.305 15.6964 -40.305 7.34338 0.669198 15.6963 0.669143 -10.8688 GPRESSAVG: 1081000 16.0894 -40.5162 16.0033 -40.237 7.35563 0.302045 15.3156 0.933484 -10.4954 TIMING: 1081000 CPU: 2809.54, 0.0026335/step Wall: 2809.54, 0.0026335/step, 6.5245 hours remaining, 210.636719 MB of memory in use. ENERGY: 1081000 599.8525 1800.8556 1743.4299 106.9176 -212172.4368 18129.1083 0.0000 0.0000 34599.7629 -155192.5099 300.0671 -189792.2728 -155098.8063 299.2139 -43.2521 -8.5983 562073.9840 4.2510 4.3165 PRESSURE: 1082000 -208.818 -27.5968 -192.616 -27.5986 -328.814 -113.923 -192.617 -113.924 -104.803 GPRESSURE: 1082000 -206.314 -28.8582 -111.01 -130.755 -227.222 -94.1243 -195.192 -115.287 -109.544 PRESSAVG: 1082000 -8.84355 -1.22705 -15.7078 -1.22704 -10.1176 -6.06657 -15.7079 -6.06665 -0.297375 GPRESSAVG: 1082000 -8.72044 -1.36553 -15.6526 -1.18924 -10.2738 -6.00233 -15.6659 -6.12875 -0.172613 TIMING: 1082000 CPU: 2812.1, 0.0025621/step Wall: 2812.1, 0.0025621/step, 6.34689 hours remaining, 210.839844 MB of memory in use. ENERGY: 1082000 596.6169 1793.2722 1758.1206 81.7834 -211964.8802 17991.1053 0.0000 0.0000 34649.7195 -155094.2623 300.5003 -189743.9819 -154999.6153 299.3973 -214.1450 -181.0268 561536.6301 -6.4195 -6.3890 PRESSURE: 1083000 -139.67 25.7948 63.0568 25.7959 159.5 39.6286 63.0557 39.6289 -17.5928 GPRESSURE: 1083000 -87.2945 35.4726 50.8788 70.558 204.28 38.7802 25.8887 90.7404 -18.098 PRESSAVG: 1083000 -0.98323 -11.5906 6.40722 -11.5906 -11.0884 -9.27169 6.40721 -9.2717 -7.01387 GPRESSAVG: 1083000 -1.26861 -11.3549 6.5653 -11.8485 -11.0023 -8.94759 6.53001 -9.64871 -7.00182 TIMING: 1083000 CPU: 2814.66, 0.00255482/step Wall: 2814.66, 0.00255482/step, 6.32814 hours remaining, 210.839844 MB of memory in use. ENERGY: 1083000 616.3858 1828.3736 1720.1286 108.5473 -212190.7212 18145.3009 0.0000 0.0000 34419.8811 -155352.1038 298.5071 -189771.9849 -155264.6616 299.7516 0.7459 32.9625 561441.2437 -6.3618 -6.4242 PRESSURE: 1084000 -191.461 -92.6628 43.7156 -92.6633 -126.961 -96.4747 43.7155 -96.4761 -217.217 GPRESSURE: 1084000 -166.205 -185.521 12.7611 -145.678 -70.4773 -75.7025 75.2221 -59.7654 -200.299 PRESSAVG: 1084000 13.1874 6.39403 11.6982 6.39401 15.2014 3.25933 11.6982 3.2593 -34.7517 GPRESSAVG: 1084000 13.4757 6.22996 12.24 6.40864 14.9633 2.88281 11.4706 3.39863 -34.5669 TIMING: 1084000 CPU: 2817.22, 0.00256094/step Wall: 2817.22, 0.00256094/step, 6.3426 hours remaining, 210.839844 MB of memory in use. ENERGY: 1084000 595.1624 1777.9591 1736.4415 94.2601 -212361.0378 18034.7407 0.0000 0.0000 34385.2684 -155737.2056 298.2069 -190122.4741 -155643.0848 298.7887 -178.5463 -145.6602 561030.7669 -2.1210 -2.0426 LDB: ============= START OF LOAD BALANCING ============== 2821.26 LDB: ============== END OF LOAD BALANCING =============== 2821.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2821.26 LDB: ============= START OF LOAD BALANCING ============== 2821.52 LDB: Largest compute 5795 load 0.022481 is 18.9% of average load 0.119037 LDB: Average compute 0.001343 is 1.1% of average load 0.119037 LDB: TIME 2821.52 LOAD: AVG 0.119037 MAX 0.161857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 2821.52 LOAD: AVG 0.119037 MAX 0.161857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.223 MB LDB: TIME 2821.52 LOAD: AVG 0.119037 MAX 0.161857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.223 MB LDB: ============== END OF LOAD BALANCING =============== 2821.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2821.53 PRESSURE: 1085000 -306.476 -11.0795 20.3174 -11.0791 -223.248 -39.1637 20.3176 -39.1636 -21.798 GPRESSURE: 1085000 -279.005 75.0309 -69.5717 -0.219312 -191.901 -65.7469 92.5886 -53.5587 8.94586 PRESSAVG: 1085000 2.8612 -6.15064 -0.0515487 -6.15069 -8.19255 -29.3147 -0.0515465 -29.3147 -19.1985 GPRESSAVG: 1085000 2.84602 -6.22873 -0.216648 -5.93985 -8.10973 -28.5873 0.0826931 -29.309 -19.2303 TIMING: 1085000 CPU: 2819.8, 0.00258491/step Wall: 2819.8, 0.00258491/step, 6.40123 hours remaining, 212.054688 MB of memory in use. ENERGY: 1085000 611.3798 1721.8445 1759.6909 93.6228 -212108.7099 17987.8293 0.0000 0.0000 34555.2169 -155379.1257 299.6808 -189934.3426 -155281.5367 297.8762 -183.8408 -153.9868 561069.9619 -8.1766 -8.1647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1085000 WRITING COORDINATES TO DCD FILE MD.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: 1086000 -107.385 -65.0524 19.1708 -65.0523 121.898 20.1824 19.1709 20.1821 -83.9153 GPRESSURE: 1086000 -26.3147 -107.938 55.6073 33.4035 159.04 -46.5469 -10.1029 49.3856 -109.2 PRESSAVG: 1086000 1.95493 4.28575 15.3522 4.28575 -11.5073 -15.9378 15.3522 -15.9378 17.9055 GPRESSAVG: 1086000 1.97627 4.50589 15.2831 4.62925 -11.5541 -16.3953 15.2773 -16.0085 18.0491 TIMING: 1086000 CPU: 2822.39, 0.00258939/step Wall: 2822.39, 0.00258939/step, 6.41162 hours remaining, 212.179688 MB of memory in use. ENERGY: 1086000 624.1176 1765.4930 1738.1095 94.6752 -211928.7240 18070.7866 0.0000 0.0000 34623.8542 -155011.6880 300.2760 -189635.5422 -154923.5448 299.3611 -23.1340 7.8420 561685.8565 2.7844 2.8238 PRESSURE: 1087000 131.621 158.091 -3.46837 158.09 100.221 -35.6944 -3.46832 -35.6942 168.375 GPRESSURE: 1087000 182.349 83.4537 74.3454 131.72 117.869 -118.488 -54.9426 44.3388 201.341 PRESSAVG: 1087000 12.2405 -19.8976 1.97803 -19.8976 0.552713 7.85076 1.978 7.85076 -10.2992 GPRESSAVG: 1087000 12.2946 -20.1604 2.07152 -19.8504 0.422145 7.82256 2.029 7.99395 -10.0879 TIMING: 1087000 CPU: 2824.95, 0.00256031/step Wall: 2824.95, 0.00256031/step, 6.33889 hours remaining, 212.179688 MB of memory in use. ENERGY: 1087000 576.9129 1789.2841 1721.9761 100.2650 -211846.0547 18368.3622 0.0000 0.0000 34340.9290 -154948.3253 297.8223 -189289.2543 -154851.8648 300.2216 133.4057 167.1863 560803.0267 0.8314 0.8763 PRESSURE: 1088000 100.868 -77.7481 20.9467 -77.749 -141.766 60.0201 20.9482 60.0203 -191.36 GPRESSURE: 1088000 98.6005 88.54 40.5748 -45.0334 -92.2912 -2.65143 -35.5206 36.1152 -151.594 PRESSAVG: 1088000 44.7164 2.65362 15.3497 2.65364 -13.8086 -43.0895 15.3497 -43.0895 -36.3838 GPRESSAVG: 1088000 44.7168 3.25065 15.2344 2.50506 -13.8351 -43.0316 15.1597 -42.9655 -36.6666 TIMING: 1088000 CPU: 2827.51, 0.00256099/step Wall: 2827.51, 0.00256099/step, 6.33988 hours remaining, 212.179688 MB of memory in use. ENERGY: 1088000 619.9343 1779.4993 1725.9875 114.7665 -212066.1879 18129.0338 0.0000 0.0000 34770.6055 -154926.3609 301.5487 -189696.9665 -154837.3097 301.1575 -77.4194 -48.4284 562954.5678 -1.8253 -1.9283 LDB: ============= START OF LOAD BALANCING ============== 2831.55 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2831.55 LDB: =============== DONE WITH MIGRATION ================ 2831.55 LDB: ============= START OF LOAD BALANCING ============== 2831.81 LDB: Largest compute 5795 load 0.022332 is 18.8% of average load 0.118974 LDB: Average compute 0.001335 is 1.1% of average load 0.118974 LDB: TIME 2831.81 LOAD: AVG 0.118974 MAX 0.164657 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.695 MB LDB: TIME 2831.81 LOAD: AVG 0.118974 MAX 0.164657 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.895 MB LDB: TIME 2831.81 LOAD: AVG 0.118974 MAX 0.164657 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2831.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2831.82 PRESSURE: 1089000 144.853 -86.145 156.257 -86.1448 -24.4092 22.1235 156.257 22.1238 -254.936 GPRESSURE: 1089000 141.606 -94.8161 71.864 -33.2252 -8.4755 78.9535 179.479 33.994 -167.538 PRESSAVG: 1089000 -9.40049 4.75549 -8.9087 4.75549 42.2387 3.14704 -8.90867 3.14705 -14.0824 GPRESSAVG: 1089000 -8.94523 4.29164 -9.38161 4.90509 41.9208 3.3215 -8.80187 2.90613 -14.0652 TIMING: 1089000 CPU: 2830.09, 0.00257327/step Wall: 2830.09, 0.00257327/step, 6.36957 hours remaining, 212.187500 MB of memory in use. ENERGY: 1089000 608.3191 1765.1431 1762.7770 109.8331 -211802.3139 18065.1904 0.0000 0.0000 34592.4416 -154898.6096 300.0036 -189491.0512 -154798.2939 300.1533 -44.8308 -11.4692 561508.6684 6.2519 6.3035 PRESSURE: 1090000 -59.875 2.2366 -117.623 2.23688 21.3282 84.0223 -117.622 84.0223 -147.347 GPRESSURE: 1090000 9.22422 58.2317 -131.559 -28.1738 49.3746 118.96 -62.1996 33.2745 -141.814 PRESSAVG: 1090000 30.8188 1.9145 -30.8732 1.91449 -10.1813 -20.102 -30.8732 -20.102 0.0400797 GPRESSAVG: 1090000 30.6147 1.97412 -30.463 1.85979 -9.82839 -20.1454 -30.7161 -20.1319 0.122396 TIMING: 1090000 CPU: 2832.66, 0.0025689/step Wall: 2832.66, 0.0025689/step, 6.35802 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: 1090000 593.4371 1746.1200 1743.6495 113.4132 -211567.8332 17908.6044 0.0000 0.0000 34661.9860 -154800.6230 300.6067 -189462.6091 -154708.1474 300.6476 -61.9646 -27.7382 562741.1992 6.8925 6.9696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1090000 WRITING COORDINATES TO DCD FILE MD.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 -194.937 -159.099 31.8753 -159.098 114.292 44.5033 31.8764 44.5026 184.738 GPRESSURE: 1091000 -167.947 -161.15 -100.143 -110.848 108.321 77.6019 80.8062 -9.5429 251.663 PRESSAVG: 1091000 -9.11353 -21.3474 7.33538 -21.3474 -26.5248 18.2043 7.33539 18.2043 36.9097 GPRESSAVG: 1091000 -8.93283 -21.6202 7.14534 -21.0554 -26.5701 18.1962 7.32191 18.3739 36.9343 TIMING: 1091000 CPU: 2835.28, 0.00262199/step Wall: 2835.28, 0.00262199/step, 6.48869 hours remaining, 212.187500 MB of memory in use. ENERGY: 1091000 603.8786 1724.7448 1728.9346 106.2620 -211772.7913 18099.6057 0.0000 0.0000 34843.9478 -154665.4177 302.1848 -189509.3655 -154578.8636 301.1851 34.6977 64.0123 562295.1904 0.4238 0.4771 PRESSURE: 1092000 176.345 76.5717 34.4611 76.5721 -163.998 -102.699 34.4605 -102.7 69.0702 GPRESSURE: 1092000 186.419 -9.46859 7.64364 216.773 -74.724 -35.6417 22.1043 -133.233 64.9397 PRESSAVG: 1092000 -19.8365 -2.79354 8.22096 -2.79355 -17.6037 6.79788 8.22096 6.79789 25.3159 GPRESSAVG: 1092000 -19.8484 -2.64696 7.7773 -2.85787 -17.5193 7.07773 8.61206 6.6938 25.3686 TIMING: 1092000 CPU: 2837.84, 0.00256076/step Wall: 2837.84, 0.00256076/step, 6.33645 hours remaining, 212.187500 MB of memory in use. ENERGY: 1092000 586.4373 1771.0831 1749.2886 99.7719 -211858.3180 18334.7353 0.0000 0.0000 34555.5761 -154761.4257 299.6839 -189317.0018 -154671.3455 301.1033 27.1389 58.8782 562875.9029 -4.0414 -3.9997 LDB: ============= START OF LOAD BALANCING ============== 2841.87 LDB: ============== END OF LOAD BALANCING =============== 2841.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2841.87 LDB: ============= START OF LOAD BALANCING ============== 2842.13 LDB: Largest compute 5795 load 0.022972 is 19.3% of average load 0.119003 LDB: Average compute 0.001339 is 1.1% of average load 0.119003 LDB: TIME 2842.13 LOAD: AVG 0.119003 MAX 0.163518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.164 MB LDB: TIME 2842.13 LOAD: AVG 0.119003 MAX 0.163518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.164 MB LDB: TIME 2842.13 LOAD: AVG 0.119003 MAX 0.163518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.164 MB LDB: ============== END OF LOAD BALANCING =============== 2842.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2842.14 PRESSURE: 1093000 -4.05367 72.2349 101.034 72.2359 -73.1873 -23.1172 101.034 -23.1156 -162.202 GPRESSURE: 1093000 35.7456 41.3722 121.554 107.539 -39.9042 -63.9923 100.856 63.0032 -134.455 PRESSAVG: 1093000 -7.06472 3.88709 -16.799 3.8871 -13.7368 8.60829 -16.799 8.60826 12.9037 GPRESSAVG: 1093000 -7.03316 3.51458 -16.4487 4.123 -13.7258 8.26836 -17.1681 9.18502 13.0433 TIMING: 1093000 CPU: 2840.42, 0.00258044/step Wall: 2840.42, 0.00258044/step, 6.38444 hours remaining, 210.765625 MB of memory in use. ENERGY: 1093000 632.1388 1766.6930 1750.4770 90.7285 -212505.9630 18221.5017 0.0000 0.0000 34660.6788 -155383.7452 300.5954 -190044.4239 -155281.6519 300.5562 -79.8142 -46.2047 561769.5596 -2.6326 -2.5719 PRESSURE: 1094000 -129.264 -127.666 6.47202 -127.665 -368.529 -28.9003 6.47235 -28.9011 -23.3119 GPRESSURE: 1094000 -121.156 -31.2176 46.0972 -205.836 -337.654 10.502 -103.637 -2.0203 40.5432 PRESSAVG: 1094000 -3.9013 -18.5604 15.4699 -18.5604 25.6494 -15.0147 15.4699 -15.0148 8.36034 GPRESSAVG: 1094000 -3.97407 -18.0136 15.2498 -19.0301 25.2968 -14.6232 15.2773 -15.3494 8.76826 TIMING: 1094000 CPU: 2842.98, 0.0025622/step Wall: 2842.98, 0.0025622/step, 6.3386 hours remaining, 210.910156 MB of memory in use. ENERGY: 1094000 599.9452 1792.4515 1751.3388 90.4816 -211809.9431 17840.5210 0.0000 0.0000 34497.4816 -155237.7234 299.1801 -189735.2050 -155141.4900 299.7986 -173.7017 -139.4221 561709.3672 10.0362 10.0303 PRESSURE: 1095000 103.349 28.9599 -114.005 28.9602 158.863 109.128 -114.005 109.128 -259.357 GPRESSURE: 1095000 147.061 -67.0516 -117.284 160.878 117.369 96.5428 -103.886 132.484 -179.66 PRESSAVG: 1095000 -25.1029 7.08456 -18.9467 7.08455 25.6971 -26.0497 -18.9467 -26.0497 0.268618 GPRESSAVG: 1095000 -24.8829 7.3076 -18.6712 6.75868 25.8261 -26.1206 -18.4402 -26.2316 0.0419717 TIMING: 1095000 CPU: 2845.54, 0.00256293/step Wall: 2845.54, 0.00256293/step, 6.33969 hours remaining, 210.910156 MB of memory in use. ENERGY: 1095000 607.0691 1789.5538 1756.8645 105.5438 -212284.4672 18136.2547 0.0000 0.0000 34646.1611 -155243.0202 300.4695 -189889.1813 -155149.4263 299.5736 0.9517 28.2568 561518.1228 0.2876 0.3284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1095000 WRITING COORDINATES TO DCD FILE MD.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 -92.5482 52.7608 102.14 52.7602 -96.4665 -6.42037 102.14 -6.42038 -120.964 GPRESSURE: 1096000 -67.2337 -24.9713 29.0154 122.575 -73.762 64.7575 63.9942 5.11685 -63.1882 PRESSAVG: 1096000 -29.0185 -4.47544 -8.39325 -4.47546 22.1316 18.3199 -8.3932 18.3199 18.1515 GPRESSAVG: 1096000 -29.2507 -5.26239 -8.65242 -3.63744 22.2013 17.9156 -8.45833 18.6744 18.3141 TIMING: 1096000 CPU: 2848.14, 0.00259863/step Wall: 2848.14, 0.00259863/step, 6.42728 hours remaining, 210.910156 MB of memory in use. ENERGY: 1096000 614.4897 1827.8170 1754.7916 101.0988 -212061.5747 18152.1586 0.0000 0.0000 34358.8108 -155252.4082 297.9774 -189611.2190 -155154.5121 300.3291 -103.3262 -68.0613 561913.3231 3.7548 3.7549 LDB: ============= START OF LOAD BALANCING ============== 2852.18 LDB: ============== END OF LOAD BALANCING =============== 2852.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2852.18 LDB: ============= START OF LOAD BALANCING ============== 2852.44 LDB: Largest compute 5795 load 0.022961 is 19.3% of average load 0.118950 LDB: Average compute 0.001340 is 1.1% of average load 0.118950 LDB: TIME 2852.44 LOAD: AVG 0.11895 MAX 0.161969 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.219 MB LDB: TIME 2852.44 LOAD: AVG 0.11895 MAX 0.161969 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: TIME 2852.44 LOAD: AVG 0.11895 MAX 0.161969 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2852.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2852.45 PRESSURE: 1097000 -116.004 -55.0158 -100.833 -55.0153 -279.004 63.1267 -100.834 63.1266 -87.3491 GPRESSURE: 1097000 -123.084 -41.9799 -164.482 -59.6374 -237.808 49.5258 -35.377 95.3204 -14.782 PRESSAVG: 1097000 -41.2341 -6.97584 -3.84014 -6.97583 27.9581 -12.6624 -3.84013 -12.6624 21.1497 GPRESSAVG: 1097000 -41.3962 -6.7037 -4.16165 -7.33817 28.1968 -11.8967 -3.79665 -13.0918 20.8924 TIMING: 1097000 CPU: 2850.72, 0.00257542/step Wall: 2850.72, 0.00257542/step, 6.36915 hours remaining, 211.992188 MB of memory in use. ENERGY: 1097000 620.8284 1830.9356 1722.8579 95.2437 -211801.2329 17804.9273 0.0000 0.0000 34488.8115 -155237.6286 299.1049 -189726.4401 -155148.1965 299.5387 -160.7858 -125.2247 560911.9894 2.6245 2.5643 PRESSURE: 1098000 -98.5013 -12.0401 -84.4542 -12.0411 -285.763 148.463 -84.4552 148.463 25.9877 GPRESSURE: 1098000 -72.8074 25.9565 -66.3483 -5.27345 -260.617 192.423 -196.733 174.066 88.1448 PRESSAVG: 1098000 6.41969 7.35993 -32.4273 7.35994 0.352202 6.44987 -32.4273 6.44983 -5.55258 GPRESSAVG: 1098000 6.29484 7.21401 -31.9727 7.48345 0.192771 6.09325 -32.544 7.00996 -5.41896 TIMING: 1098000 CPU: 2853.28, 0.00256314/step Wall: 2853.28, 0.00256314/step, 6.33808 hours remaining, 212.195312 MB of memory in use. ENERGY: 1098000 615.0394 1801.0440 1743.7125 121.5935 -212221.1751 18201.6482 0.0000 0.0000 34233.1823 -155504.9551 296.8879 -189738.1375 -155415.0403 299.4123 -119.4254 -81.7598 561531.2174 0.4064 0.3562 PRESSURE: 1099000 -130.43 138.47 -97.8311 138.471 11.4216 -71.0276 -97.8314 -71.0281 166.391 GPRESSURE: 1099000 -76.835 81.2884 -136.414 45.1875 32.996 -35.5905 -52.4413 -107.394 183.329 PRESSAVG: 1099000 1.10947 30.4606 11.7687 30.4606 -4.36829 -3.43416 11.7687 -3.43414 0.726016 GPRESSAVG: 1099000 1.18687 30.7961 11.6004 30.1408 -4.11363 -3.21452 11.3983 -3.82311 0.671109 TIMING: 1099000 CPU: 2855.85, 0.00256809/step Wall: 2855.85, 0.00256809/step, 6.34961 hours remaining, 212.195312 MB of memory in use. ENERGY: 1099000 604.9567 1866.3681 1744.1269 95.7468 -212624.9520 18354.6559 0.0000 0.0000 34404.0514 -155555.0462 298.3698 -189959.0975 -155466.8168 298.5166 15.7942 46.4967 562435.7331 -0.8443 -0.7519 PRESSURE: 1100000 -174.769 90.2106 137.876 90.2111 92.4404 -85.7582 137.876 -85.7578 -18.0849 GPRESSURE: 1100000 -115.175 133.375 120.167 137.647 107.317 2.09227 119.835 -97.0614 15.9205 PRESSAVG: 1100000 -4.85035 16.2136 30.1374 16.2136 35.5762 -3.17352 30.1374 -3.17355 -23.1908 GPRESSAVG: 1100000 -4.83631 16.1008 30.2055 16.833 35.5767 -3.30268 30.1294 -2.97711 -23.1722 TIMING: 1100000 CPU: 2858.42, 0.00257023/step Wall: 2858.42, 0.00257023/step, 6.35418 hours remaining, 212.195312 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: 1100000 583.7383 1862.1214 1730.3726 106.8052 -212253.8785 18229.1705 0.0000 0.0000 34429.5162 -155312.1541 298.5906 -189741.6704 -155218.8368 298.6545 -33.4711 2.6873 562553.0251 2.5117 2.5227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1100000 WRITING COORDINATES TO RESTART FILE AT STEP 1100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2862.48 LDB: ============== END OF LOAD BALANCING =============== 2862.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2862.48 LDB: ============= START OF LOAD BALANCING ============== 2862.74 LDB: Largest compute 5795 load 0.024167 is 20.3% of average load 0.118895 LDB: Average compute 0.001337 is 1.1% of average load 0.118895 LDB: TIME 2862.74 LOAD: AVG 0.118895 MAX 0.161784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.566 MB LDB: TIME 2862.74 LOAD: AVG 0.118895 MAX 0.161784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.766 MB LDB: TIME 2862.74 LOAD: AVG 0.118895 MAX 0.161784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2862.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2862.75 PRESSURE: 1101000 5.44564 57.813 -89.3866 57.8119 -137.381 75.2833 -89.3854 75.2848 84.1755 GPRESSURE: 1101000 9.13809 48.2783 -84.6731 57.7827 -67.8028 49.9735 -81.6963 54.9432 113.183 PRESSAVG: 1101000 -17.433 -4.77775 -20.8124 -4.77775 17.4882 -26.4023 -20.8123 -26.4023 -11.7489 GPRESSAVG: 1101000 -17.1112 -4.74929 -21.0379 -4.90545 17.4319 -26.5556 -20.7645 -26.6871 -11.8566 TIMING: 1101000 CPU: 2861.02, 0.00260188/step Wall: 2861.02, 0.00260188/step, 6.4317 hours remaining, 210.574219 MB of memory in use. ENERGY: 1101000 621.9184 1751.1734 1741.2366 90.1577 -212407.7975 18362.4377 0.0000 0.0000 34532.4872 -155308.3866 299.4836 -189840.8738 -155220.2119 299.5620 -15.9199 18.1729 561936.5429 -3.8979 -3.8453 PRESSURE: 1102000 -50.232 104.118 22.7278 104.117 229.352 130.964 22.7288 130.963 -102.059 GPRESSURE: 1102000 3.69442 86.4348 -53.6306 144.027 274.308 104.219 8.598 167.139 -86.0669 PRESSAVG: 1102000 -6.24757 -6.87891 26.459 -6.87889 -15.3918 17.3018 26.4591 17.3018 15.5084 GPRESSAVG: 1102000 -6.36447 -6.98226 26.12 -6.89207 -15.2202 17.425 26.6735 17.5906 15.6118 TIMING: 1102000 CPU: 2863.59, 0.00256806/step Wall: 2863.59, 0.00256806/step, 6.34739 hours remaining, 210.777344 MB of memory in use. ENERGY: 1102000 582.5554 1775.9732 1747.9230 95.6841 -212379.6487 18211.8419 0.0000 0.0000 34542.9951 -155422.6761 299.5748 -189965.6712 -155327.7305 299.2451 25.6871 63.9784 561794.9151 -2.0437 -1.9910 PRESSURE: 1103000 -19.7921 -38.7886 -73.4779 -38.7888 32.3032 -28.6503 -73.478 -28.6501 28.1027 GPRESSURE: 1103000 37.0424 -66.7329 -91.6466 19.0167 72.5874 -33.6828 -10.8377 39.427 31.9858 PRESSAVG: 1103000 19.3749 -9.84564 -5.20633 -9.84563 6.28667 -8.66272 -5.20634 -8.66268 -18.4628 GPRESSAVG: 1103000 19.0618 -9.81346 -3.9879 -10.1772 6.09233 -8.47264 -5.10715 -8.92611 -18.1286 TIMING: 1103000 CPU: 2866.15, 0.00255873/step Wall: 2866.15, 0.00255873/step, 6.32361 hours remaining, 210.777344 MB of memory in use. ENERGY: 1103000 589.8972 1842.1219 1710.3352 96.6716 -212732.0140 18359.5251 0.0000 0.0000 34620.4300 -155513.0330 300.2463 -190133.4630 -155421.9972 299.0433 13.5379 47.2052 561015.8783 2.3996 2.3418 PRESSURE: 1104000 -79.9416 18.0946 -56.3481 18.0958 66.3473 -47.3594 -56.3478 -47.3606 -207.344 GPRESSURE: 1104000 -10.7085 13.4912 -116.315 26.264 104.13 6.88771 -41.7116 -74.4007 -215.812 PRESSAVG: 1104000 -26.438 0.0473077 -11.86 0.0473328 7.59563 -8.25969 -11.86 -8.25966 17.4755 GPRESSAVG: 1104000 -26.7311 0.135853 -12.481 0.474794 7.79933 -8.01898 -11.4839 -8.67712 17.6643 TIMING: 1104000 CPU: 2868.71, 0.00256367/step Wall: 2868.71, 0.00256367/step, 6.3351 hours remaining, 210.777344 MB of memory in use. ENERGY: 1104000 635.1364 1779.9016 1733.2919 98.9026 -211852.7008 18153.6699 0.0000 0.0000 34374.6546 -155077.1439 298.1148 -189451.7984 -154988.7261 299.7383 -73.6461 -40.7971 562806.9557 -0.4556 -0.4225 LDB: ============= START OF LOAD BALANCING ============== 2872.75 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2872.75 LDB: =============== DONE WITH MIGRATION ================ 2872.75 LDB: ============= START OF LOAD BALANCING ============== 2873.01 LDB: Largest compute 5841 load 0.023025 is 19.3% of average load 0.119065 LDB: Average compute 0.001342 is 1.1% of average load 0.119065 LDB: TIME 2873.01 LOAD: AVG 0.119065 MAX 0.160647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.543 MB LDB: TIME 2873.01 LOAD: AVG 0.119065 MAX 0.160647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: TIME 2873.01 LOAD: AVG 0.119065 MAX 0.160647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: ============== END OF LOAD BALANCING =============== 2873.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2873.02 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1105000 WRITING COORDINATES TO RESTART FILE AT STEP 1105000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1105000 -466.781 49.6101 -35.1749 49.6106 -97.0486 -19.5098 -35.1752 -19.509 -105.064 GPRESSURE: 1105000 -413.74 10.4723 -49.1176 48.4993 -59.1615 9.72675 -37.5221 -0.878862 -85.1777 PRESSAVG: 1105000 -37.2563 -3.75904 -49.7641 -3.75906 -18.4896 14.8007 -49.7641 14.8006 48.7461 GPRESSAVG: 1105000 -37.1368 -3.8146 -49.8421 -4.16471 -18.235 14.1969 -50.5768 15.1153 48.3676 TIMING: 1105000 CPU: 2871.35, 0.00263898/step Wall: 2871.35, 0.00263898/step, 6.52048 hours remaining, 212.582031 MB of memory in use. ENERGY: 1105000 622.7726 1774.3662 1706.4382 88.9047 -212239.1726 18053.6749 0.0000 0.0000 34685.0731 -155307.9428 300.8069 -189993.0159 -155215.5340 299.4935 -222.9645 -186.0264 562470.1849 -2.3333 -2.3347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1105000 WRITING VELOCITIES TO RESTART FILE AT STEP 1105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1106000 -151.072 -93.8073 -49.2078 -93.8081 115.271 16.747 -49.2069 16.7477 -79.9099 GPRESSURE: 1106000 -149.225 -68.2927 -42.711 -76.3921 173.754 66.7132 -51.9073 -98.396 -45.4691 PRESSAVG: 1106000 -33.3024 11.4747 13.039 11.4747 43.2569 2.5246 13.039 2.52454 1.98256 GPRESSAVG: 1106000 -33.2458 11.3464 13.3741 11.4603 43.2978 2.8305 13.6803 2.64048 2.01945 TIMING: 1106000 CPU: 2873.92, 0.00257214/step Wall: 2873.92, 0.00257214/step, 6.35461 hours remaining, 212.582031 MB of memory in use. ENERGY: 1106000 598.7132 1824.4982 1738.6365 101.3479 -212576.0575 18269.1744 0.0000 0.0000 34410.4892 -155633.1982 298.4256 -190043.6874 -155544.6448 299.0971 -38.5703 -6.9800 561938.2989 3.9790 4.0238 PRESSURE: 1107000 20.9301 -12.3117 1.46528 -12.3111 60.5863 -34.0984 1.46574 -34.0961 -193.973 GPRESSURE: 1107000 64.5625 9.4054 -30.3284 -57.0755 91.4838 62.6968 25.7296 -132.235 -157.978 PRESSAVG: 1107000 -30.3025 21.049 -16.0788 21.0491 36.1143 -10.6487 -16.0788 -10.6486 0.609818 GPRESSAVG: 1107000 -30.168 21.014 -16.056 21.445 35.9411 -10.5082 -16.2915 -10.7165 0.585442 TIMING: 1107000 CPU: 2876.49, 0.00256822/step Wall: 2876.49, 0.00256822/step, 6.34422 hours remaining, 212.582031 MB of memory in use. ENERGY: 1107000 610.6212 1762.5696 1764.8243 103.2819 -212360.2648 18314.5785 0.0000 0.0000 34255.4859 -155548.9034 297.0813 -189804.3893 -155454.5370 298.2210 -37.4857 -0.6441 562097.0445 2.1406 2.1195 PRESSURE: 1108000 -130.865 -12.0943 41.3012 -12.0957 -66.2142 113.002 41.3014 113 71.3433 GPRESSURE: 1108000 -77.4269 -14.7729 11.6626 21.792 -40.8989 122.079 77.0718 85.7161 94.7075 PRESSAVG: 1108000 6.01609 1.72729 0.812934 1.72729 -8.95927 15.9798 0.81294 15.9798 -10.4526 GPRESSAVG: 1108000 5.92528 1.18264 0.825182 1.90009 -8.91561 16.1508 1.07533 16.1786 -10.3068 TIMING: 1108000 CPU: 2879.06, 0.00256534/step Wall: 2879.06, 0.00256534/step, 6.33638 hours remaining, 212.582031 MB of memory in use. ENERGY: 1108000 613.3434 1743.4699 1713.7558 106.0010 -212779.7922 18302.9906 0.0000 0.0000 34587.4130 -155712.8185 299.9600 -190300.2315 -155614.6244 298.1112 -41.9120 -7.8728 560963.6878 -4.4653 -4.4324 LDB: ============= START OF LOAD BALANCING ============== 2883.09 LDB: ============== END OF LOAD BALANCING =============== 2883.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2883.1 LDB: ============= START OF LOAD BALANCING ============== 2883.35 LDB: Largest compute 5841 load 0.023169 is 19.5% of average load 0.118965 LDB: Average compute 0.001344 is 1.1% of average load 0.118965 LDB: TIME 2883.36 LOAD: AVG 0.118965 MAX 0.161017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.57 MB LDB: TIME 2883.36 LOAD: AVG 0.118965 MAX 0.161017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.777 MB LDB: TIME 2883.36 LOAD: AVG 0.118965 MAX 0.161017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2883.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2883.36 PRESSURE: 1109000 -144.466 -307.741 -158.783 -307.742 -176.46 99.6441 -158.784 99.6468 168.726 GPRESSURE: 1109000 -85.6357 -283.77 -149.932 -198.988 -161.186 112.243 -146.121 57.3223 203.994 PRESSAVG: 1109000 -12.7922 19.7758 32.175 19.7758 18.1467 12.7186 32.175 12.7186 -12.8096 GPRESSAVG: 1109000 -12.7949 20.212 32.4418 19.7081 17.9328 12.3441 32.0411 12.5246 -12.6931 TIMING: 1109000 CPU: 2881.64, 0.00258367/step Wall: 2881.64, 0.00258367/step, 6.38096 hours remaining, 212.828125 MB of memory in use. ENERGY: 1109000 616.1954 1803.2798 1732.2702 108.9449 -212311.4652 18191.4129 0.0000 0.0000 34562.4641 -155296.8980 299.7436 -189859.3621 -155202.4783 298.7398 -50.7330 -14.2759 560672.8053 -2.4850 -2.5184 PRESSURE: 1110000 -101.612 -64.9801 93.1082 -64.9798 -221.934 14.8523 93.1077 14.8525 -103.789 GPRESSURE: 1110000 -83.9553 -104.176 187.103 -74.3061 -124.421 123.353 71.2813 -50.3288 -132.213 PRESSAVG: 1110000 10.9522 -7.42941 23.7233 -7.4294 4.91388 9.0701 23.7233 9.07006 -1.35484 GPRESSAVG: 1110000 11.2311 -7.14388 23.1195 -7.65001 5.02495 9.52616 24.0089 9.20975 -1.87809 TIMING: 1110000 CPU: 2884.2, 0.00256311/step Wall: 2884.2, 0.00256311/step, 6.32945 hours remaining, 212.828125 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: 1110000 601.2737 1780.0114 1750.8207 112.0493 -212337.3593 18100.7045 0.0000 0.0000 34526.7907 -155465.7088 299.4342 -189992.4995 -155371.1311 299.0980 -142.4450 -113.5300 560972.2684 4.8371 4.7927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1110000 WRITING COORDINATES TO DCD FILE MD.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 122.572 -48.2117 -69.9125 -48.2121 33.4909 113.358 -69.9122 113.357 169.107 GPRESSURE: 1111000 147.174 25.2861 -114.773 -80.6972 62.6487 84.7522 -76.6986 77.1064 214.865 PRESSAVG: 1111000 -5.31426 17.6782 21.6193 17.6783 -3.21639 -39.2157 21.6193 -39.2157 10.5451 GPRESSAVG: 1111000 -5.50012 17.4555 21.8728 17.7675 -3.58795 -39.173 21.8604 -39.2716 10.7347 TIMING: 1111000 CPU: 2886.85, 0.00264665/step Wall: 2886.85, 0.00264665/step, 6.53502 hours remaining, 212.828125 MB of memory in use. ENERGY: 1111000 580.8038 1770.5306 1734.3417 93.2892 -212569.9912 18321.6403 0.0000 0.0000 34449.6689 -155619.7166 298.7654 -190069.3855 -155523.4045 298.7572 108.3900 141.5626 559769.4181 0.6715 0.5489 PRESSURE: 1112000 -76.5143 -27.8413 14.3792 -27.8413 -371.02 97.6677 14.3793 97.6669 -121.093 GPRESSURE: 1112000 -62.3077 17.6908 60.4105 -54.7144 -293.317 146.327 29.904 88.1011 -122.552 PRESSAVG: 1112000 -14.7104 -25.2192 4.73096 -25.2192 33.7069 -23.9077 4.73092 -23.9077 -23.4663 GPRESSAVG: 1112000 -14.7421 -25.3845 4.61088 -25.1573 33.706 -23.9937 4.60853 -24.0265 -23.5263 TIMING: 1112000 CPU: 2889.41, 0.00256359/step Wall: 2889.41, 0.00256359/step, 6.32922 hours remaining, 212.828125 MB of memory in use. ENERGY: 1112000 611.1388 1750.7634 1733.8823 96.6068 -212054.3830 17947.7910 0.0000 0.0000 34567.2253 -155346.9753 299.7849 -189914.2006 -155250.9287 298.6907 -189.5427 -159.3924 562718.1460 -1.4899 -1.5208 LDB: ============= START OF LOAD BALANCING ============== 2893.45 LDB: ============== END OF LOAD BALANCING =============== 2893.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2893.46 LDB: ============= START OF LOAD BALANCING ============== 2893.71 LDB: Largest compute 5841 load 0.023307 is 19.6% of average load 0.118997 LDB: Average compute 0.001340 is 1.1% of average load 0.118997 LDB: TIME 2893.72 LOAD: AVG 0.118997 MAX 0.16242 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 2893.72 LOAD: AVG 0.118997 MAX 0.16242 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.145 MB LDB: TIME 2893.72 LOAD: AVG 0.118997 MAX 0.16242 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.145 MB LDB: ============== END OF LOAD BALANCING =============== 2893.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2893.72 PRESSURE: 1113000 -185.51 51.8507 60.8699 51.8518 -303.498 91.6016 60.8694 91.6015 -144.565 GPRESSURE: 1113000 -166.104 53.851 60.6082 58.6782 -276.679 131.02 -3.5304 31.889 -94.481 PRESSAVG: 1113000 7.35443 2.44433 16.6233 2.44434 -25.8994 3.68454 16.6233 3.68453 17.0044 GPRESSAVG: 1113000 7.09104 3.00797 16.7791 2.25469 -25.7334 3.87092 16.1369 4.03515 17.2632 TIMING: 1113000 CPU: 2891.99, 0.00258068/step Wall: 2891.99, 0.00258068/step, 6.37071 hours remaining, 212.316406 MB of memory in use. ENERGY: 1113000 628.2856 1780.3943 1760.1233 104.6570 -211963.5565 17890.5225 0.0000 0.0000 34451.8576 -155347.7162 298.7844 -189799.5738 -155250.9401 299.2500 -211.1909 -179.0880 560318.0875 -0.5135 -0.4597 PRESSURE: 1114000 -136.047 89.9126 -163.505 89.9135 76.9885 -86.0939 -163.505 -86.0938 81.1365 GPRESSURE: 1114000 -94.0487 173.63 -49.5249 37.929 107.168 -79.2052 -251.36 8.62871 105.91 PRESSAVG: 1114000 0.468757 -6.73792 12.0078 -6.73789 -37.6742 -16.2887 12.0079 -16.2887 28.6144 GPRESSAVG: 1114000 0.661175 -7.00516 11.8286 -6.67607 -37.4372 -16.5235 12.1728 -15.8596 28.4647 TIMING: 1114000 CPU: 2894.56, 0.00256181/step Wall: 2894.56, 0.00256181/step, 6.3234 hours remaining, 212.519531 MB of memory in use. ENERGY: 1114000 574.3716 1779.4211 1728.4797 104.9685 -212581.9468 18254.1055 0.0000 0.0000 34762.6511 -155377.9493 301.4797 -190140.6004 -155278.3315 298.6571 7.3592 39.6764 561916.6258 -2.8637 -2.7704 WRITING COORDINATES TO DCD FILE MD.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: 1115000 97.5275 216.974 130.119 216.973 -79.0157 62.9307 130.12 62.9307 -89.1002 GPRESSURE: 1115000 124.799 233.655 197.065 167.99 -37.6071 74.925 151.162 83.6451 -63.6416 PRESSAVG: 1115000 -12.2289 11.814 2.77394 11.814 -24.0788 -2.50057 2.77393 -2.50056 18.4109 GPRESSAVG: 1115000 -12.3898 11.6767 3.10408 11.8599 -24.2177 -1.74638 2.92282 -3.24423 18.5562 TIMING: 1115000 CPU: 2897.13, 0.0025756/step Wall: 2897.13, 0.0025756/step, 6.35672 hours remaining, 212.519531 MB of memory in use. ENERGY: 1115000 536.2438 1771.4953 1724.4260 106.8488 -212254.7875 18243.5266 0.0000 0.0000 34361.1410 -155511.1059 297.9976 -189872.2469 -155421.1682 298.5120 -23.5295 7.8502 561384.1796 -5.9656 -6.0171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1115000 PRESSURE: 1116000 -30.8733 65.5826 91.75 65.5829 -342.619 -1.30109 91.7503 -1.3013 -54.4271 GPRESSURE: 1116000 -20.3954 54.4441 10.8964 62.3387 -241.628 -33.4336 54.5863 51.4828 -62.2972 PRESSAVG: 1116000 -26.6862 -10.7537 -33.5196 -10.7536 44.4569 8.35323 -33.5196 8.35327 -20.1545 GPRESSAVG: 1116000 -26.788 -10.4363 -33.9344 -11.0906 44.647 7.96679 -33.4512 8.64767 -20.361 TIMING: 1116000 CPU: 2899.69, 0.00255796/step Wall: 2899.69, 0.00255796/step, 6.31248 hours remaining, 212.519531 MB of memory in use. ENERGY: 1116000 593.9587 1813.4455 1730.0619 116.9897 -211899.9164 18013.6575 0.0000 0.0000 34549.1954 -155082.6076 299.6285 -189631.8031 -154988.3287 299.2531 -142.6396 -108.1070 563802.7483 -0.7946 -0.8340 LDB: ============= START OF LOAD BALANCING ============== 2903.73 LDB: ============== END OF LOAD BALANCING =============== 2903.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2903.73 LDB: ============= START OF LOAD BALANCING ============== 2903.98 LDB: Largest compute 5841 load 0.023260 is 19.5% of average load 0.119074 LDB: Average compute 0.001342 is 1.1% of average load 0.119074 LDB: TIME 2903.99 LOAD: AVG 0.119074 MAX 0.160336 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210 MB LDB: TIME 2903.99 LOAD: AVG 0.119074 MAX 0.160336 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: TIME 2903.99 LOAD: AVG 0.119074 MAX 0.160336 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2903.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2904 PRESSURE: 1117000 -226.208 -131.308 -44.1811 -131.308 -11.8186 -51.4662 -44.1828 -51.467 -190.544 GPRESSURE: 1117000 -241.005 -105.553 -57.7159 -133.564 22.5297 -21.4726 1.12438 -103.828 -115.967 PRESSAVG: 1117000 22.5022 -19.8124 0.155915 -19.8124 -4.07877 -17.7078 0.155918 -17.7079 -6.02203 GPRESSAVG: 1117000 22.381 -20.0684 0.638933 -19.7643 -3.90449 -17.5033 -0.0175113 -17.7567 -6.12613 TIMING: 1117000 CPU: 2902.27, 0.00257921/step Wall: 2902.27, 0.00257921/step, 6.36419 hours remaining, 209.691406 MB of memory in use. ENERGY: 1117000 599.4547 1778.2882 1737.1208 104.3166 -211961.8891 18074.6698 0.0000 0.0000 34693.4534 -154974.5855 300.8796 -189668.0389 -154883.1512 300.4054 -142.8566 -111.4808 563553.0065 4.1338 4.1168 PRESSURE: 1118000 -2.59076 56.1138 -191.558 56.1129 -109.924 39.4486 -191.558 39.4491 125.335 GPRESSURE: 1118000 -28.2674 71.6457 -231.982 80.5155 -69.2741 -28.7025 -148.675 83.1913 214.383 PRESSAVG: 1118000 12.059 10.3268 -4.32549 10.3268 4.27727 -5.76456 -4.3255 -5.76453 -2.63804 GPRESSAVG: 1118000 12.0945 10.4206 -4.51535 10.0679 4.23621 -6.4901 -4.14312 -5.81741 -2.56497 TIMING: 1118000 CPU: 2904.83, 0.00256314/step Wall: 2904.83, 0.00256314/step, 6.32383 hours remaining, 209.691406 MB of memory in use. ENERGY: 1118000 618.9241 1788.0621 1724.6590 106.6930 -212383.7890 18194.8013 0.0000 0.0000 34746.1842 -155204.4654 301.3369 -189950.6496 -155113.3217 299.5889 4.2735 38.9472 560782.0619 4.5661 4.5886 PRESSURE: 1119000 -152.21 212.784 -96.8618 212.784 -214.531 128.78 -96.8604 128.781 -178.356 GPRESSURE: 1119000 -75.4118 244.464 -130.464 199.94 -193.222 108.833 -1.18705 57.8351 -177.629 PRESSAVG: 1119000 -1.77987 -13.265 -33.4638 -13.2651 -26.9315 -9.23093 -33.4638 -9.23088 8.6394 GPRESSAVG: 1119000 -1.94998 -13.4753 -33.2348 -12.809 -27.1641 -9.06397 -33.316 -8.97807 8.71916 TIMING: 1119000 CPU: 2907.41, 0.00257892/step Wall: 2907.41, 0.00257892/step, 6.36205 hours remaining, 209.691406 MB of memory in use. ENERGY: 1119000 637.3775 1741.7807 1725.2409 97.4258 -211727.2616 17844.6689 0.0000 0.0000 34490.3934 -155190.3744 299.1186 -189680.7678 -155093.2184 299.4465 -181.6990 -148.7542 562205.5664 -6.6907 -6.7983 PRESSURE: 1120000 145.251 58.7164 -16.0427 58.7155 -20.5699 -214.779 -16.0418 -214.778 228.676 GPRESSURE: 1120000 211.799 12.6168 25.8002 78.5988 -15.9107 -201.404 -63.1899 -247.619 251.555 PRESSAVG: 1120000 26.9302 0.661196 22.7894 0.66118 0.0491817 12.8245 22.7894 12.8245 -26.2351 GPRESSAVG: 1120000 26.8614 0.72635 22.9381 0.107871 0.223582 13.1367 22.2295 12.6184 -26.4636 TIMING: 1120000 CPU: 2909.98, 0.00257056/step Wall: 2909.98, 0.00257056/step, 6.34072 hours remaining, 209.691406 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: 1120000 593.6350 1770.5936 1728.3134 99.2760 -212095.2490 18362.1968 0.0000 0.0000 34559.5184 -154981.7158 299.7181 -189541.2342 -154876.1660 299.7553 117.7857 149.1479 561557.3573 0.2481 0.2071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1120000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 2914.09 LDB: ============== END OF LOAD BALANCING =============== 2914.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2914.09 LDB: ============= START OF LOAD BALANCING ============== 2914.35 LDB: Largest compute 5841 load 0.024126 is 20.3% of average load 0.119096 LDB: Average compute 0.001346 is 1.1% of average load 0.119096 LDB: TIME 2914.35 LOAD: AVG 0.119096 MAX 0.163286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.25 MB LDB: TIME 2914.35 LOAD: AVG 0.119096 MAX 0.163286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.453 MB LDB: TIME 2914.35 LOAD: AVG 0.119096 MAX 0.163286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.453 MB LDB: ============== END OF LOAD BALANCING =============== 2914.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2914.36 PRESSURE: 1121000 -230.076 -18.0821 97.8127 -18.0824 -277.883 -26.9531 97.8128 -26.9516 -108.873 GPRESSURE: 1121000 -182.189 -7.93778 83.5667 -110.599 -255.233 1.81921 199.116 -5.23048 -80.1838 PRESSAVG: 1121000 27.6869 7.10107 1.98217 7.10111 13.0198 23.0048 1.98219 23.0047 -33.5044 GPRESSAVG: 1121000 27.8665 7.11398 1.6061 7.41074 12.7519 23.1423 2.33267 22.8671 -33.556 TIMING: 1121000 CPU: 2912.63, 0.00265185/step Wall: 2912.63, 0.00265185/step, 6.54048 hours remaining, 211.996094 MB of memory in use. ENERGY: 1121000 588.4006 1764.7459 1744.7382 109.4904 -211880.7315 18021.3919 0.0000 0.0000 34592.8226 -155059.1420 300.0069 -189651.9645 -154965.3410 300.5851 -205.6106 -172.5352 563697.8819 2.4008 2.3541 PRESSURE: 1122000 156.464 67.2353 114.207 67.2363 -43.7797 2.23947 114.207 2.24057 -120.507 GPRESSURE: 1122000 188.301 56.1078 160.906 63.6102 -20.7661 -41.3877 85.1126 48.8207 -65.4102 PRESSAVG: 1122000 31.2891 -32.0611 -33.8594 -32.0611 -5.52154 32.0729 -33.8594 32.0729 -12.8051 GPRESSAVG: 1122000 31.0526 -31.8799 -33.7804 -32.4805 -5.69852 31.2237 -34.2409 32.3857 -12.5653 TIMING: 1122000 CPU: 2915.2, 0.00256814/step Wall: 2915.2, 0.00256814/step, 6.33332 hours remaining, 212.199219 MB of memory in use. ENERGY: 1122000 574.2994 1780.1720 1727.0816 97.6104 -212094.0946 18180.9784 0.0000 0.0000 34607.9740 -155125.9788 300.1383 -189733.9528 -155031.4376 299.9562 -2.6078 34.0416 561280.2136 4.3208 4.2629 PRESSURE: 1123000 -136.102 24.5604 -93.9136 24.5605 -86.3392 -254.128 -93.9143 -254.128 -141.204 GPRESSURE: 1123000 -79.7066 -38.2434 -115.232 -0.919735 -139.754 -273.321 21.6228 -202.528 -36.0632 PRESSAVG: 1123000 1.56008 38.2237 -9.28369 38.2237 -20.6526 -29.6554 -9.28371 -29.6554 31.3717 GPRESSAVG: 1123000 1.41963 37.8232 -8.67493 38.2117 -20.3 -29.0966 -9.19086 -30.0136 31.179 TIMING: 1123000 CPU: 2917.77, 0.00256738/step Wall: 2917.77, 0.00256738/step, 6.33073 hours remaining, 212.199219 MB of memory in use. ENERGY: 1123000 613.1460 1716.6800 1761.2707 102.9186 -212640.5423 18170.7651 0.0000 0.0000 34587.6683 -155688.0935 299.9622 -190275.7618 -155596.2814 299.4146 -121.2149 -85.1748 561846.2629 4.0931 4.0995 PRESSURE: 1124000 -315.988 2.37976 -75.0579 2.37962 -116.16 10.7967 -75.0581 10.797 -399.435 GPRESSURE: 1124000 -333.391 15.4044 -101.365 -15.3667 -70.2989 11.6952 -197.863 -45.3711 -326.351 PRESSAVG: 1124000 -4.65326 -8.9136 28.203 -8.91363 3.50081 -1.10797 28.203 -1.1079 -11.1789 GPRESSAVG: 1124000 -4.48878 -8.69777 27.8131 -8.18234 3.51662 -1.34053 28.426 -1.17547 -11.2462 TIMING: 1124000 CPU: 2920.33, 0.00256301/step Wall: 2920.33, 0.00256301/step, 6.31924 hours remaining, 212.199219 MB of memory in use. ENERGY: 1124000 597.4731 1762.2099 1775.1716 97.9206 -212217.7470 17990.5053 0.0000 0.0000 34361.5618 -155632.9048 298.0013 -189994.4666 -155543.2101 298.3945 -277.1944 -243.3470 562761.4266 -4.1105 -4.0728 LDB: ============= START OF LOAD BALANCING ============== 2924.37 LDB: ============== END OF LOAD BALANCING =============== 2924.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2924.37 LDB: ============= START OF LOAD BALANCING ============== 2924.63 LDB: Largest compute 5841 load 0.024830 is 20.9% of average load 0.118961 LDB: Average compute 0.001346 is 1.1% of average load 0.118961 LDB: TIME 2924.63 LOAD: AVG 0.118961 MAX 0.160752 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 2924.63 LOAD: AVG 0.118961 MAX 0.160752 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 2924.63 LOAD: AVG 0.118961 MAX 0.160752 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2924.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2924.64 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1125000 WRITING COORDINATES TO RESTART FILE AT STEP 1125000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1125000 117.263 -18.9054 -107.841 -18.904 -303.118 -28.3434 -107.841 -28.3427 30.7985 GPRESSURE: 1125000 156.526 -103.899 -159.187 -49.1858 -259.671 -40.164 -138.188 -44.6995 52.9123 PRESSAVG: 1125000 -3.20329 -19.3002 -23.3897 -19.3002 -5.24288 -27.8039 -23.3898 -27.8039 33.0154 GPRESSAVG: 1125000 -3.00908 -19.1113 -23.5623 -19.6532 -4.99715 -27.7471 -23.6749 -27.5117 32.6342 TIMING: 1125000 CPU: 2922.95, 0.00261802/step Wall: 2922.95, 0.00261802/step, 6.45414 hours remaining, 211.996094 MB of memory in use. ENERGY: 1125000 614.6565 1784.4834 1732.9653 104.7027 -212212.3999 18338.4899 0.0000 0.0000 34427.2796 -155209.8225 298.5712 -189637.1020 -155118.3979 299.1029 -51.6855 -16.7441 563994.8405 8.1897 8.2093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1125000 WRITING VELOCITIES TO RESTART FILE AT STEP 1125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1126000 241.051 30.3958 66.8789 30.3961 -83.8993 -51.2633 66.8799 -51.2633 182.119 GPRESSURE: 1126000 283.656 78.3557 -20.9908 -11.9405 -62.3826 -130.312 56.222 6.08911 216.936 PRESSAVG: 1126000 16.2635 -44.8603 -17.5884 -44.8603 11.2208 16.4219 -17.5884 16.4219 -27.1365 GPRESSAVG: 1126000 16.1172 -44.8208 -17.2189 -44.4628 11.186 16.1803 -17.7499 16.5734 -27.1308 TIMING: 1126000 CPU: 2925.51, 0.00256074/step Wall: 2925.51, 0.00256074/step, 6.31223 hours remaining, 211.996094 MB of memory in use. ENERGY: 1126000 582.1393 1804.1386 1732.8613 95.2498 -212152.7810 18341.3652 0.0000 0.0000 34705.9838 -154891.0430 300.9883 -189597.0268 -154800.3644 300.2962 113.0901 146.0695 561186.1922 0.1159 0.0575 PRESSURE: 1127000 45.2547 5.87305 -44.1464 5.87216 117.285 160.695 -44.146 160.695 -343.608 GPRESSURE: 1127000 120.057 38.3426 -101.414 4.8445 133.094 122.082 42.9198 146.808 -325.565 PRESSAVG: 1127000 -9.61414 -7.49312 -40.717 -7.49315 23.4311 4.2653 -40.717 4.26527 -4.26333 GPRESSAVG: 1127000 -9.7345 -7.83546 -41.1167 -7.94512 23.2801 4.39261 -40.331 4.25841 -4.13336 TIMING: 1127000 CPU: 2928.07, 0.00256081/step Wall: 2928.07, 0.00256081/step, 6.31167 hours remaining, 211.996094 MB of memory in use. ENERGY: 1127000 601.0566 1778.3731 1753.1116 106.0958 -211959.1547 18096.2951 0.0000 0.0000 34530.6962 -155093.5266 299.4681 -189624.2227 -154996.5609 300.1580 -60.3559 -24.1381 563895.3408 3.1845 3.1374 PRESSURE: 1128000 -40.754 105.453 -136.978 105.453 55.3336 -150.63 -136.977 -150.631 139.403 GPRESSURE: 1128000 -16.7249 179.622 -63.5876 -0.280106 69.3171 -105.965 -199.113 -162.459 189.763 PRESSAVG: 1128000 15.9423 6.46373 -28.0899 6.46371 -2.18259 -17.5539 -28.0899 -17.5539 -10.646 GPRESSAVG: 1128000 15.9751 6.63341 -27.5085 6.97593 -2.2035 -17.66 -28.2529 -17.4251 -10.4462 TIMING: 1128000 CPU: 2930.64, 0.00256394/step Wall: 2930.64, 0.00256394/step, 6.31869 hours remaining, 211.996094 MB of memory in use. ENERGY: 1128000 619.9525 1759.8014 1735.9059 98.1230 -212475.6849 18322.4955 0.0000 0.0000 34658.9769 -155280.4297 300.5806 -189939.4066 -155190.9808 300.1275 51.3274 80.7850 562514.9068 1.0379 1.1085 LDB: ============= START OF LOAD BALANCING ============== 2934.67 LDB: ============== END OF LOAD BALANCING =============== 2934.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2934.67 LDB: ============= START OF LOAD BALANCING ============== 2934.93 LDB: Largest compute 5841 load 0.023977 is 20.1% of average load 0.119011 LDB: Average compute 0.001345 is 1.1% of average load 0.119011 LDB: TIME 2934.93 LOAD: AVG 0.119011 MAX 0.161739 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 2934.93 LOAD: AVG 0.119011 MAX 0.161739 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.996 MB LDB: TIME 2934.93 LOAD: AVG 0.119011 MAX 0.161739 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2934.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2934.94 PRESSURE: 1129000 -147.586 30.2925 178.915 30.2935 123.161 201.561 178.914 201.561 -73.6648 GPRESSURE: 1129000 -152.067 -50.2923 116.784 162.161 197.538 184.162 233.106 199.299 -51.4787 PRESSAVG: 1129000 21.4568 -15.7526 10.2657 -15.7525 -5.65004 -20.7956 10.2656 -20.7956 -1.45563 GPRESSAVG: 1129000 21.7826 -15.6701 10.3424 -15.8989 -6.03374 -20.6189 10.2333 -20.6336 -1.72669 TIMING: 1129000 CPU: 2933.21, 0.00257512/step Wall: 2933.21, 0.00257512/step, 6.34552 hours remaining, 211.929688 MB of memory in use. ENERGY: 1129000 621.8610 1808.3780 1722.7490 93.5700 -212720.9385 18413.0582 0.0000 0.0000 34674.9721 -155386.3502 300.7193 -190061.3223 -155288.1035 298.9522 -32.6963 -2.0026 561744.8850 4.7837 4.6741 PRESSURE: 1130000 163.377 -40.2997 184.509 -40.3003 47.2393 -17.941 184.508 -17.9412 -15.5877 GPRESSURE: 1130000 120.403 -20.6887 245.149 -24.3782 134.728 41.0503 119.29 -60.9821 33.9776 PRESSAVG: 1130000 -39.1783 0.680486 43.2276 0.680454 16.1299 -11.5082 43.2277 -11.5082 5.20751 GPRESSAVG: 1130000 -39.507 0.581056 42.6879 0.693346 16.3985 -11.4893 42.9979 -11.9814 5.13596 TIMING: 1130000 CPU: 2935.79, 0.00257446/step Wall: 2935.79, 0.00257446/step, 6.34317 hours remaining, 212.070312 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: 1130000 623.3517 1802.3713 1743.7789 95.2809 -213090.8696 18619.9829 0.0000 0.0000 34516.5774 -155689.5266 299.3457 -190206.1039 -155591.7324 298.5843 65.0097 96.3696 562701.1507 -5.9470 -5.9909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1130000 WRITING COORDINATES TO DCD FILE MD.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 293.217 46.4144 57.2438 46.4136 -6.60837 114.44 57.2441 114.44 15.4688 GPRESSURE: 1131000 323.41 -50.1031 67.6788 85.5666 31.6357 218.374 -0.617388 118.158 56.4388 PRESSAVG: 1131000 1.73058 -4.19327 -34.9199 -4.19329 24.1229 9.1736 -34.9199 9.17363 -20.1995 GPRESSAVG: 1131000 1.88565 -4.7556 -34.9383 -4.00455 24.3198 8.69186 -34.4279 9.72228 -20.4659 TIMING: 1131000 CPU: 2938.37, 0.00258464/step Wall: 2938.37, 0.00258464/step, 6.36754 hours remaining, 212.070312 MB of memory in use. ENERGY: 1131000 605.2551 1771.6002 1730.6330 102.6766 -212808.3151 18561.4422 0.0000 0.0000 34579.2495 -155457.4585 299.8892 -190036.7080 -155362.9047 298.3469 100.6924 137.1613 560698.7785 1.8847 1.9132 PRESSURE: 1132000 -223.195 -53.0726 29.2857 -53.0731 -60.7806 23.0931 29.2841 23.0946 4.68815 GPRESSURE: 1132000 -132.73 -30.9805 -88.3944 22.3877 -2.47115 -24.8327 -22.4124 26.0647 -42.4971 PRESSAVG: 1132000 -29.2382 11.302 -2.1817 11.3019 27.3298 18.7278 -2.18164 18.7278 -0.984755 GPRESSAVG: 1132000 -29.372 11.7943 -2.26453 10.6514 27.3719 18.7709 -2.31985 18.2883 -1.03149 TIMING: 1132000 CPU: 2940.93, 0.00255823/step Wall: 2940.93, 0.00255823/step, 6.30177 hours remaining, 212.070312 MB of memory in use. ENERGY: 1132000 623.3048 1771.2647 1753.2677 100.8191 -212447.1273 18276.1999 0.0000 0.0000 34629.5285 -155292.7427 300.3252 -189922.2711 -155201.0487 298.5788 -93.0958 -59.2328 562007.7569 -0.9644 -1.0105 LDB: ============= START OF LOAD BALANCING ============== 2944.96 LDB: ============== END OF LOAD BALANCING =============== 2944.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2944.96 LDB: ============= START OF LOAD BALANCING ============== 2945.22 LDB: Largest compute 5841 load 0.024074 is 20.2% of average load 0.118965 LDB: Average compute 0.001344 is 1.1% of average load 0.118965 LDB: TIME 2945.22 LOAD: AVG 0.118965 MAX 0.16089 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.547 MB LDB: TIME 2945.22 LOAD: AVG 0.118965 MAX 0.16089 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 2945.22 LOAD: AVG 0.118965 MAX 0.16089 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2945.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2945.23 PRESSURE: 1133000 -95.6667 -66.4414 -100.581 -66.4409 -130.672 -62.7159 -100.581 -62.7175 -106.355 GPRESSURE: 1133000 -65.8207 -54.7574 -132.473 -97.4002 -103.83 -25.688 -15.1008 -87.7876 -68.3593 PRESSAVG: 1133000 19.7949 -1.64319 -3.80087 -1.6432 -12.0683 -9.96255 -3.80088 -9.96253 4.33514 GPRESSAVG: 1133000 19.8877 -1.96652 -3.97372 -1.52911 -12.3564 -9.86539 -3.91293 -10.0646 4.43015 TIMING: 1133000 CPU: 2943.5, 0.00257469/step Wall: 2943.5, 0.00257469/step, 6.34161 hours remaining, 212.312500 MB of memory in use. ENERGY: 1133000 585.4025 1823.1211 1737.7652 110.3867 -212140.8652 18015.9659 0.0000 0.0000 34701.8144 -155166.4093 300.9521 -189868.2237 -155068.7877 299.5443 -110.8979 -79.3367 561160.0085 4.0206 3.9871 PRESSURE: 1134000 -118.997 32.4498 150.666 32.4504 -13.4115 139.27 150.666 139.27 -226.292 GPRESSURE: 1134000 -84.508 14.8915 119.13 33.2913 -17.267 107.513 207.341 153.554 -161.25 PRESSAVG: 1134000 6.51632 16.3714 -6.70816 16.3714 -27.5555 17.3581 -6.70818 17.3581 10.8129 GPRESSAVG: 1134000 6.49252 16.3698 -6.15848 17.0871 -27.8702 17.53 -7.14437 17.1913 11.1205 TIMING: 1134000 CPU: 2946.07, 0.0025645/step Wall: 2946.07, 0.0025645/step, 6.31579 hours remaining, 212.312500 MB of memory in use. ENERGY: 1134000 613.9717 1818.0423 1740.5773 108.0682 -212303.0722 18107.3443 0.0000 0.0000 34759.7202 -155155.3481 301.4543 -189915.0683 -155053.5533 299.7516 -119.5668 -87.6751 561864.0140 -3.4088 -3.4191 PRESSURE: 1135000 -263.328 198.575 -43.697 198.575 -40.5726 24.0961 -43.6977 24.0957 -68.6156 GPRESSURE: 1135000 -185.161 184.911 -54.9514 195.849 5.66429 121.266 -74.3613 -102.913 -98.7374 PRESSAVG: 1135000 -15.9645 2.2157 -2.01833 2.21574 31.8102 5.46535 -2.01836 5.46533 -8.13012 GPRESSAVG: 1135000 -15.7749 1.96064 -2.13947 1.72822 31.9169 5.64344 -1.66253 5.23531 -8.18444 TIMING: 1135000 CPU: 2948.63, 0.00256187/step Wall: 2948.63, 0.00256187/step, 6.30862 hours remaining, 212.312500 MB of memory in use. ENERGY: 1135000 629.1651 1819.9202 1712.9670 96.5886 -212461.2535 18292.6656 0.0000 0.0000 34610.0471 -155299.8999 300.1563 -189909.9471 -155200.5803 300.5380 -124.1720 -92.7446 562177.4204 2.5719 2.6525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1135000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1135000 WRITING COORDINATES TO RESTART FILE AT STEP 1135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1136000 50.9428 56.3732 22.0761 56.3729 55.8928 -40.4226 22.0762 -40.4242 73.636 GPRESSURE: 1136000 38.9596 44.6189 -19.5918 -17.2859 97.6549 -75.275 65.0741 -33.0426 148.155 PRESSAVG: 1136000 -9.991 2.81011 7.45041 2.81012 -39.78 -4.03184 7.45037 -4.03187 48.6539 GPRESSAVG: 1136000 -10.1312 3.16126 7.66105 2.57223 -39.4544 -4.23633 7.61759 -3.60281 48.711 TIMING: 1136000 CPU: 2951.25, 0.00261769/step Wall: 2951.25, 0.00261769/step, 6.44532 hours remaining, 212.312500 MB of memory in use. ENERGY: 1136000 563.2398 1797.8505 1725.0265 94.7679 -212280.7214 18171.5331 0.0000 0.0000 34325.1890 -155603.1147 297.6858 -189928.3037 -155515.0703 299.1163 60.1572 94.9232 560134.5655 -0.3723 -0.2915 LDB: ============= START OF LOAD BALANCING ============== 2955.28 LDB: ============== END OF LOAD BALANCING =============== 2955.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2955.28 LDB: ============= START OF LOAD BALANCING ============== 2955.54 LDB: Largest compute 5795 load 0.024108 is 20.3% of average load 0.119041 LDB: Average compute 0.001345 is 1.1% of average load 0.119041 LDB: TIME 2955.55 LOAD: AVG 0.119041 MAX 0.163666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.395 MB LDB: TIME 2955.55 LOAD: AVG 0.119041 MAX 0.163666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.395 MB LDB: TIME 2955.55 LOAD: AVG 0.119041 MAX 0.163666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2955.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2955.55 PRESSURE: 1137000 -175.091 5.97829 256.023 5.97769 10.5135 93.3663 256.024 93.3678 -33.0763 GPRESSURE: 1137000 -135.88 -15.917 183.473 -4.38606 48.1024 112.816 266.478 119.638 -6.31371 PRESSAVG: 1137000 -4.23097 0.268805 17.2494 0.268853 22.7918 21.5495 17.2494 21.5495 -7.35721 GPRESSAVG: 1137000 -4.13693 -0.0634648 17.1286 0.733802 22.4335 21.1748 17.4025 21.4839 -7.00834 TIMING: 1137000 CPU: 2953.83, 0.00258/step Wall: 2953.83, 0.00258/step, 6.35181 hours remaining, 211.339844 MB of memory in use. ENERGY: 1137000 589.8616 1773.3356 1752.9475 101.2058 -212904.3243 18398.6800 0.0000 0.0000 34409.5855 -155878.7082 298.4178 -190288.2937 -155789.6041 297.8474 -65.8847 -31.3639 561479.5038 3.7346 3.7628 PRESSURE: 1138000 -308.859 -151.383 38.1973 -151.384 -348.862 34.3404 38.1973 34.3423 -132.666 GPRESSURE: 1138000 -291.634 -149.692 7.49741 -136.449 -268.117 47.5488 126.711 60.6945 -138.129 PRESSAVG: 1138000 5.24994 -14.6773 0.781752 -14.6773 -10.2497 19.984 0.781758 19.984 17.7591 GPRESSAVG: 1138000 5.41101 -14.5667 0.728422 -14.5779 -9.93294 20.4758 0.573651 19.6397 17.5165 TIMING: 1138000 CPU: 2956.39, 0.00256201/step Wall: 2956.39, 0.00256201/step, 6.30682 hours remaining, 211.339844 MB of memory in use. ENERGY: 1138000 582.0900 1795.0620 1738.2752 109.9425 -212030.3454 17878.5018 0.0000 0.0000 34274.3656 -155652.1083 297.2451 -189926.4740 -155562.1006 297.9099 -263.4625 -232.6264 561257.9279 4.2531 4.3315 PRESSURE: 1139000 137.134 -18.5114 82.4927 -18.5105 -169.297 26.6192 82.4932 26.6182 23.298 GPRESSURE: 1139000 182.564 -27.0305 32.0174 -44.7896 -183.675 71.3618 24.3346 67.5376 88.5585 PRESSAVG: 1139000 33.9976 -7.96958 -12.3179 -7.96957 -41.86 6.15662 -12.3179 6.15658 -3.85955 GPRESSAVG: 1139000 34.0036 -7.52163 -12.2238 -8.10783 -41.9266 6.19927 -12.2917 6.48395 -3.80948 TIMING: 1139000 CPU: 2958.96, 0.00257157/step Wall: 2958.96, 0.00257157/step, 6.32962 hours remaining, 211.339844 MB of memory in use. ENERGY: 1139000 623.1811 1827.2494 1720.6231 99.9451 -212420.0531 18172.2524 0.0000 0.0000 34280.8030 -155695.9989 297.3009 -189976.8019 -155598.2908 298.1476 -2.9550 29.1494 562017.6165 -3.9073 -3.9108 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1140000 WRITING COORDINATES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1140000 165.56 64.0052 -18.2015 64.0041 183.452 101.897 -18.2019 101.898 20.2823 GPRESSURE: 1140000 176.082 57.989 -68.9416 63.8794 201.776 10.7042 16.1899 58.5902 86.3225 PRESSAVG: 1140000 -2.90931 9.27283 18.3969 9.27279 -18.292 18.132 18.3968 18.132 6.37536 GPRESSAVG: 1140000 -3.08863 9.4229 19.0524 8.98925 -18.41 18.0004 18.3743 18.0085 6.3118 TIMING: 1140000 CPU: 2961.56, 0.00259482/step Wall: 2961.56, 0.00259482/step, 6.38614 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: 1140000 591.2954 1796.5184 1750.4323 95.3936 -212860.6259 18685.2180 0.0000 0.0000 34715.4371 -155226.3313 301.0703 -189941.7683 -155128.0185 298.0254 123.0981 154.7268 561712.6889 -4.9420 -5.0623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1140000 WRITING VELOCITIES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2965.6 LDB: ============== END OF LOAD BALANCING =============== 2965.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2965.6 LDB: ============= START OF LOAD BALANCING ============== 2965.86 LDB: Largest compute 5795 load 0.023838 is 20.0% of average load 0.118995 LDB: Average compute 0.001344 is 1.1% of average load 0.118995 LDB: TIME 2965.86 LOAD: AVG 0.118995 MAX 0.162892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.145 MB LDB: TIME 2965.87 LOAD: AVG 0.118995 MAX 0.162892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.145 MB LDB: TIME 2965.87 LOAD: AVG 0.118995 MAX 0.162892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.145 MB LDB: ============== END OF LOAD BALANCING =============== 2965.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2965.87 PRESSURE: 1141000 -125.478 46.098 60.4978 46.0987 88.7364 -36.5889 60.4976 -36.5885 -72.3829 GPRESSURE: 1141000 -128.331 10.9123 56.7046 -31.1105 143.086 -52.4045 68.5042 -29.3849 -16.0958 PRESSAVG: 1141000 26.8564 1.38857 19.142 1.38856 -0.366446 8.00056 19.1419 8.00056 -21.9185 GPRESSAVG: 1141000 26.6965 1.80184 19.335 1.26459 -0.371417 8.4774 19.1422 7.88476 -21.7102 TIMING: 1141000 CPU: 2964.15, 0.00259418/step Wall: 2964.15, 0.00259418/step, 6.38385 hours remaining, 212.882812 MB of memory in use. ENERGY: 1141000 601.0028 1795.2729 1744.4677 106.1689 -212319.8199 18298.1465 0.0000 0.0000 34448.9161 -155325.8451 298.7589 -189774.7611 -155231.2292 299.6656 -36.3748 -0.4469 561672.9906 1.5238 1.5383 PRESSURE: 1142000 -135.334 111.451 -28.8772 111.451 -173.437 77.5456 -28.8759 77.5471 -233.241 GPRESSURE: 1142000 -133.524 164.581 2.86328 97.0948 -113.162 124.642 -7.68347 87.2795 -196.922 PRESSAVG: 1142000 -19.6874 3.13551 40.5116 3.13549 24.1527 -2.14914 40.5116 -2.14914 1.78698 GPRESSAVG: 1142000 -19.7859 2.85597 40.7671 3.21786 24.1932 -2.48954 40.1345 -1.72344 1.61787 TIMING: 1142000 CPU: 2966.72, 0.0025662/step Wall: 2966.72, 0.0025662/step, 6.31429 hours remaining, 212.882812 MB of memory in use. ENERGY: 1142000 580.0497 1767.1589 1754.8041 104.0150 -212288.0650 18069.9048 0.0000 0.0000 34599.4284 -155412.7040 300.0642 -190012.1325 -155316.4191 299.1413 -180.6709 -147.8694 561616.6734 2.0841 2.0084 PRESSURE: 1143000 -119.369 -123.474 -19.0942 -123.475 47.7542 -81.0415 -19.0951 -81.0405 30.1007 GPRESSURE: 1143000 -54.4682 -129.406 5.09195 -56.9626 99.2165 8.51166 -52.1508 -124.184 16.0721 PRESSAVG: 1143000 -8.54292 -1.81295 3.24801 -1.81293 20.9077 40.2162 3.24799 40.2162 -11.6203 GPRESSAVG: 1143000 -8.16422 -2.3199 3.01541 -1.72456 20.7834 40.2648 3.8028 40.2674 -11.7905 TIMING: 1143000 CPU: 2969.28, 0.00255941/step Wall: 2969.28, 0.00255941/step, 6.29687 hours remaining, 212.882812 MB of memory in use. ENERGY: 1143000 622.8973 1779.7481 1750.3359 115.6168 -212673.4165 18248.4409 0.0000 0.0000 34602.9487 -155553.4289 300.0947 -190156.3776 -155466.4711 298.7250 -13.8381 20.2734 561388.2471 0.2482 0.2762 PRESSURE: 1144000 93.1008 -22.9148 166.998 -22.9144 51.5404 -44.4357 166.998 -44.4347 162.098 GPRESSURE: 1144000 89.4425 -60.3057 267.243 70.5554 69.5252 -21.9403 133.115 -121.112 256.758 PRESSAVG: 1144000 -9.51287 3.70521 -13.5734 3.7052 -4.57865 14.7676 -13.5733 14.7676 3.51826 GPRESSAVG: 1144000 -9.71598 3.76922 -13.6136 3.61479 -4.55996 14.7039 -13.7657 14.8782 3.62644 TIMING: 1144000 CPU: 2971.84, 0.00256078/step Wall: 2971.84, 0.00256078/step, 6.29951 hours remaining, 212.882812 MB of memory in use. ENERGY: 1144000 604.2281 1757.0221 1746.6544 97.5086 -212268.5982 18422.4607 0.0000 0.0000 34562.2855 -155078.4389 299.7421 -189640.7243 -154981.6913 299.2934 102.2465 138.5754 561352.7231 -3.5244 -3.5498 LDB: ============= START OF LOAD BALANCING ============== 2975.87 LDB: ============== END OF LOAD BALANCING =============== 2975.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2975.88 LDB: ============= START OF LOAD BALANCING ============== 2976.13 LDB: Largest compute 5795 load 0.023057 is 19.4% of average load 0.118976 LDB: Average compute 0.001337 is 1.1% of average load 0.118976 LDB: TIME 2976.13 LOAD: AVG 0.118976 MAX 0.159593 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.434 MB LDB: TIME 2976.14 LOAD: AVG 0.118976 MAX 0.159593 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.434 MB LDB: TIME 2976.14 LOAD: AVG 0.118976 MAX 0.159593 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.434 MB LDB: ============== END OF LOAD BALANCING =============== 2976.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2976.14 WRITING COORDINATES TO DCD FILE MD.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: 1145000 4.80161 28.078 -64.0776 28.0804 70.5314 82.6354 -64.0778 82.6358 111.766 GPRESSURE: 1145000 63.9727 38.129 -118.256 28.6561 84.9186 40.9971 -110.473 64.981 154.086 PRESSAVG: 1145000 -39.4695 1.87969 7.44082 1.87971 35.6171 7.74472 7.44082 7.74476 12.4288 GPRESSAVG: 1145000 -39.5344 1.79038 6.91314 1.79262 35.5282 7.82993 7.85714 7.5036 12.4863 TIMING: 1145000 CPU: 2974.43, 0.00259047/step Wall: 2974.43, 0.00259047/step, 6.37184 hours remaining, 210.953125 MB of memory in use. ENERGY: 1145000 608.1505 1732.2794 1740.3008 98.3808 -212530.7472 18539.0960 0.0000 0.0000 34541.5774 -155270.9622 299.5625 -189812.5396 -155183.8856 299.4092 62.3663 100.9926 563550.4846 2.8588 2.8267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1145000 PRESSURE: 1146000 -86.5043 -70.1561 148.756 -70.1561 122.222 -128.55 148.757 -128.548 -34.723 GPRESSURE: 1146000 6.42919 -117.476 162.356 -18.337 131.458 -116.895 181.671 -95.9146 -15.9288 PRESSAVG: 1146000 19.1869 6.86528 21.6 6.86534 18.7333 24.2048 21.6 24.2048 -27.2099 GPRESSAVG: 1146000 19.2551 7.03337 21.4439 6.9694 18.7084 24.0634 21.6029 24.3712 -27.1482 TIMING: 1146000 CPU: 2976.99, 0.00256693/step Wall: 2976.99, 0.00256693/step, 6.31322 hours remaining, 210.953125 MB of memory in use. ENERGY: 1146000 572.9961 1832.1142 1719.6693 93.7487 -212175.3339 18221.6891 0.0000 0.0000 34660.7252 -155074.3913 300.5958 -189735.1165 -154971.9127 300.1012 0.3315 40.6528 563570.6822 3.5701 3.6051 PRESSURE: 1147000 -125.301 -20.6119 127.301 -20.6111 -131.648 65.5983 127.301 65.5992 -278.738 GPRESSURE: 1147000 -87.2323 -50.0548 108.335 -39.4205 -110.097 16.7425 168.998 87.8481 -245.534 PRESSAVG: 1147000 -8.25104 -11.2822 28.1091 -11.2822 10.0825 4.8685 28.1091 4.8685 -5.20808 GPRESSAVG: 1147000 -8.32819 -11.3668 28.1207 -11.3338 10.4325 4.60277 27.5942 4.92768 -5.31084 TIMING: 1147000 CPU: 2979.56, 0.00256342/step Wall: 2979.56, 0.00256342/step, 6.30387 hours remaining, 210.953125 MB of memory in use. ENERGY: 1147000 640.1745 1772.1256 1726.2154 88.6477 -211951.7865 17930.7280 0.0000 0.0000 34693.4590 -155100.4363 300.8797 -189793.8953 -155010.0248 299.6046 -178.5623 -147.6209 562710.9980 -1.1255 -1.0688 PRESSURE: 1148000 -21.8297 -50.5704 80.2695 -50.5705 -266.337 -0.480479 80.268 -0.479804 -158.594 GPRESSURE: 1148000 -15.4106 -64.845 87.7514 -57.4532 -225.632 -18.7782 26.2163 54.5084 -115.639 PRESSAVG: 1148000 -6.07111 3.42121 -11.3819 3.42122 34.7361 -18.2953 -11.382 -18.2953 -25.8149 GPRESSAVG: 1148000 -6.06967 3.39262 -10.7576 3.0781 34.7077 -18.403 -11.2597 -18.4158 -25.8129 TIMING: 1148000 CPU: 2982.12, 0.00255902/step Wall: 2982.12, 0.00255902/step, 6.29236 hours remaining, 210.953125 MB of memory in use. ENERGY: 1148000 611.6810 1765.6964 1721.2962 105.1437 -211971.5147 18091.7962 0.0000 0.0000 34442.7137 -155233.1874 298.7051 -189675.9012 -155135.3031 300.2550 -148.9200 -118.8940 563732.1325 0.9500 0.9417 LDB: ============= START OF LOAD BALANCING ============== 2986.15 LDB: ============== END OF LOAD BALANCING =============== 2986.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2986.15 LDB: ============= START OF LOAD BALANCING ============== 2986.41 LDB: Largest compute 5795 load 0.023163 is 19.5% of average load 0.118949 LDB: Average compute 0.001340 is 1.1% of average load 0.118949 LDB: TIME 2986.41 LOAD: AVG 0.118949 MAX 0.159218 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.273 MB LDB: TIME 2986.41 LOAD: AVG 0.118949 MAX 0.159218 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.273 MB LDB: TIME 2986.41 LOAD: AVG 0.118949 MAX 0.159218 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.273 MB LDB: ============== END OF LOAD BALANCING =============== 2986.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2986.42 PRESSURE: 1149000 14.9546 -170.119 12.744 -170.119 92.7739 -63.4269 12.7443 -63.4267 66.1741 GPRESSURE: 1149000 95.5794 -98.8364 49.7802 -161.873 118.378 -59.6565 23.2637 -118.34 62.9457 PRESSAVG: 1149000 10.2131 -1.7503 -17.7127 -1.75032 33.5492 32.0464 -17.7127 32.0464 -32.4579 GPRESSAVG: 1149000 10.5474 -1.88468 -18.6296 -1.16297 33.387 32.4571 -17.9388 31.9507 -32.6777 TIMING: 1149000 CPU: 2984.69, 0.00256966/step Wall: 2984.69, 0.00256966/step, 6.31779 hours remaining, 211.226562 MB of memory in use. ENERGY: 1149000 575.1124 1770.7972 1715.1814 95.4290 -212681.1894 18328.6628 0.0000 0.0000 34552.4885 -155643.5181 299.6571 -190196.0066 -155552.6333 299.0161 57.9675 92.3009 560117.0283 3.7682 3.7522 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1150000 WRITING COORDINATES TO RESTART FILE AT STEP 1150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1150000 -433.964 26.1797 19.8502 26.1797 -117.523 82.9531 19.8501 82.9529 -42.5496 GPRESSURE: 1150000 -360.983 28.7171 60.1333 5.78579 -125.795 -9.12135 -7.61172 102.826 -4.78482 PRESSAVG: 1150000 9.97223 -7.85213 17.3064 -7.85211 3.67203 11.6253 17.3065 11.6253 -10.6887 GPRESSAVG: 1150000 9.7082 -7.42138 17.6104 -7.90447 3.77181 11.8301 17.1832 12.0813 -10.5972 TIMING: 1150000 CPU: 2987.67, 0.00298064/step Wall: 2987.67, 0.00298064/step, 7.32741 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: 1150000 622.7520 1770.1774 1725.7486 98.1095 -212463.5222 18070.4189 0.0000 0.0000 34506.3192 -155669.9965 299.2567 -190176.3157 -155573.9380 298.4439 -198.0122 -163.8544 562244.7671 0.9852 0.9609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1150000 PRESSURE: 1151000 -2.88189 54.7544 7.40285 54.7539 -241.769 -31.3039 7.40232 -31.3035 -223.462 GPRESSURE: 1151000 41.1001 -18.0373 -15.0288 134.136 -227.012 25.5862 -30.1288 -13.1369 -184.505 PRESSAVG: 1151000 5.11887 43.6124 -31.3906 43.6124 -6.48034 11.5137 -31.3907 11.5137 -13.7772 GPRESSAVG: 1151000 5.0867 43.7384 -31.3976 42.9085 -6.61643 11.3959 -31.021 11.1576 -13.5316 TIMING: 1151000 CPU: 2990.24, 0.00257313/step Wall: 2990.24, 0.00257313/step, 6.32489 hours remaining, 211.550781 MB of memory in use. ENERGY: 1151000 585.3462 1794.4861 1743.5222 90.1402 -212639.8837 18210.3304 0.0000 0.0000 34478.7867 -155737.2719 299.0179 -190216.0586 -155639.7038 298.2630 -156.0376 -123.4722 561672.1150 -5.0462 -5.0204 PRESSURE: 1152000 118.063 -37.0323 -158.657 -37.0332 16.3088 31.9226 -158.657 31.9244 -89.288 GPRESSURE: 1152000 138.804 -33.7269 -138.172 -20.0285 75.3564 -28.072 -125.893 72.8224 -71.7929 PRESSAVG: 1152000 11.1693 35.5817 -17.2376 35.5817 5.77917 20.3279 -17.2375 20.3279 -23.3275 GPRESSAVG: 1152000 11.3535 35.2647 -17.1757 36.0349 5.4121 20.2891 -17.4839 20.5797 -23.2812 TIMING: 1152000 CPU: 2992.79, 0.0025535/step Wall: 2992.79, 0.0025535/step, 6.27593 hours remaining, 211.550781 MB of memory in use. ENERGY: 1152000 612.5821 1752.8513 1732.4331 107.1183 -212555.8662 18269.0811 0.0000 0.0000 34520.9993 -155560.8011 299.3840 -190081.8004 -155469.5739 298.1359 15.0278 47.4559 561162.4707 -2.1263 -2.1719 LDB: ============= START OF LOAD BALANCING ============== 2996.83 LDB: ============== END OF LOAD BALANCING =============== 2996.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2996.83 LDB: ============= START OF LOAD BALANCING ============== 2997.09 LDB: Largest compute 5841 load 0.023052 is 19.4% of average load 0.118978 LDB: Average compute 0.001342 is 1.1% of average load 0.118978 LDB: TIME 2997.09 LOAD: AVG 0.118978 MAX 0.160757 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 2997.09 LOAD: AVG 0.118978 MAX 0.160757 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 2997.09 LOAD: AVG 0.118978 MAX 0.160757 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: ============== END OF LOAD BALANCING =============== 2997.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2997.1 PRESSURE: 1153000 33.8568 -138.048 88.7712 -138.048 144.959 161.628 88.7694 161.63 -7.10864 GPRESSURE: 1153000 90.5494 -40.8384 74.7764 -115.762 167.345 106.754 56.4159 132.271 22.6689 PRESSAVG: 1153000 -26.4734 18.3092 0.743571 18.3092 30.2457 -10.7109 0.743569 -10.7109 -1.9244 GPRESSAVG: 1153000 -26.1355 18.4625 0.222462 18.4603 30.2915 -10.8027 0.938283 -10.7549 -2.07671 TIMING: 1153000 CPU: 2995.37, 0.00257613/step Wall: 2995.37, 0.00257613/step, 6.33084 hours remaining, 211.542969 MB of memory in use. ENERGY: 1153000 620.9951 1861.7973 1764.9422 121.3800 -212447.1178 18316.2613 0.0000 0.0000 34417.1901 -155344.5519 298.4837 -189761.7419 -155262.2549 299.1703 57.2357 93.5210 561792.5405 0.6160 0.6931 PRESSURE: 1154000 -78.1426 -89.6383 -73.5563 -89.6369 -194.966 -111.354 -73.5571 -111.353 -216.756 GPRESSURE: 1154000 -74.0444 7.66555 -90.1628 -54.8349 -150.97 -45.3411 -64.539 -124.603 -158.37 PRESSAVG: 1154000 -22.7912 -10.8127 24.9282 -10.8127 41.4768 1.13246 24.9282 1.13248 -18.9458 GPRESSAVG: 1154000 -22.7906 -10.664 25.3397 -11.124 41.652 1.2516 25.092 0.89576 -18.8549 TIMING: 1154000 CPU: 2997.94, 0.00257203/step Wall: 2997.94, 0.00257203/step, 6.32004 hours remaining, 211.687500 MB of memory in use. ENERGY: 1154000 613.0891 1777.9448 1721.1299 110.2005 -212360.2792 18105.4668 0.0000 0.0000 34468.9025 -155563.5456 298.9322 -190032.4481 -155461.7887 298.9610 -163.2884 -127.7947 561378.5905 -0.0867 0.0021 PRESSURE: 1155000 -26.0788 -69.3125 -90.5576 -69.3126 31.6479 124.403 -90.559 124.403 -116.34 GPRESSURE: 1155000 -3.14625 -15.433 -76.8498 -128.471 29.8808 126.056 -107.944 98.6813 -37.4608 PRESSAVG: 1155000 29.3794 -13.4043 -9.27936 -13.4043 -0.707724 13.9928 -9.27937 13.9927 -21.4258 GPRESSAVG: 1155000 29.3874 -13.1911 -9.49989 -13.3242 -0.743194 13.7548 -9.49556 13.8596 -21.333 TIMING: 1155000 CPU: 3000.51, 0.00256405/step Wall: 3000.51, 0.00256405/step, 6.29973 hours remaining, 211.687500 MB of memory in use. ENERGY: 1155000 559.1731 1750.0752 1731.3730 106.7663 -212328.0083 18202.9868 0.0000 0.0000 34525.7436 -155451.8903 299.4252 -189977.6339 -155357.4610 298.5755 -36.9237 -3.5754 562038.8707 2.4153 2.4371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1155000 WRITING VELOCITIES TO RESTART FILE AT STEP 1155000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1155000 WRITING COORDINATES TO RESTART FILE AT STEP 1155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1156000 -180.033 -98.7167 36.9949 -98.7183 156.991 9.28995 36.9937 9.29118 105.937 GPRESSURE: 1156000 -116.218 -45.3702 -43.7437 -111.527 243.052 -31.7217 9.77669 39.2433 58.9813 PRESSAVG: 1156000 14.3705 -0.661756 -5.18988 -0.661747 -1.17828 28.4453 -5.18986 28.4453 -25.6166 GPRESSAVG: 1156000 14.3057 -0.867789 -4.94879 -0.669266 -0.889363 28.9098 -5.47222 28.3434 -25.8979 TIMING: 1156000 CPU: 3003.11, 0.00260516/step Wall: 3003.11, 0.00260516/step, 6.40001 hours remaining, 211.687500 MB of memory in use. ENERGY: 1156000 624.5843 1793.3375 1725.0772 102.5668 -212400.7726 18375.1142 0.0000 0.0000 34581.2871 -155198.8056 299.9069 -189780.0927 -155109.2715 299.3445 27.6317 61.9386 561272.3297 -4.1414 -4.1605 LDB: ============= START OF LOAD BALANCING ============== 3007.15 LDB: ============== END OF LOAD BALANCING =============== 3007.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3007.15 LDB: ============= START OF LOAD BALANCING ============== 3007.41 LDB: Largest compute 5841 load 0.023008 is 19.3% of average load 0.119003 LDB: Average compute 0.001342 is 1.1% of average load 0.119003 LDB: TIME 3007.41 LOAD: AVG 0.119003 MAX 0.160967 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.203 MB LDB: TIME 3007.41 LOAD: AVG 0.119003 MAX 0.160967 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: TIME 3007.41 LOAD: AVG 0.119003 MAX 0.160967 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3007.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3007.42 PRESSURE: 1157000 -299.111 -2.96273 -25.0872 -2.96129 16.4119 -168.693 -25.0859 -168.693 -384.293 GPRESSURE: 1157000 -223.862 -36.2187 24.8585 38.1186 48.4731 -171.752 -88.6875 -85.6831 -392.036 PRESSAVG: 1157000 -7.19481 3.54279 47.3626 3.54278 28.2183 11.3162 47.3626 11.3162 -12.2784 GPRESSAVG: 1157000 -6.79092 3.62676 47.0925 3.71334 27.9255 10.8151 47.7445 11.3373 -12.3904 TIMING: 1157000 CPU: 3005.7, 0.00259014/step Wall: 3005.7, 0.00259014/step, 6.36238 hours remaining, 210.511719 MB of memory in use. ENERGY: 1157000 617.1458 1806.5743 1745.4083 90.7520 -211543.3624 17758.0084 0.0000 0.0000 34470.9937 -155054.4799 298.9503 -189525.4736 -154966.7770 299.8246 -222.3308 -189.1415 562097.6984 2.9150 2.9147 PRESSURE: 1158000 -9.47442 0.612989 47.9847 0.610964 100.807 54.5321 47.9839 54.5304 -73.1646 GPRESSURE: 1158000 -21.9145 -7.01087 12.6767 0.739911 153.898 128.933 -61.7299 -14.0169 -23.492 PRESSAVG: 1158000 -27.2695 15.7332 9.59266 15.7333 -0.856832 -15.1021 9.59266 -15.102 22.592 GPRESSAVG: 1158000 -27.5734 15.8283 9.32392 15.7144 -0.75626 -15.1597 9.64159 -14.8313 22.8719 TIMING: 1158000 CPU: 3008.27, 0.00256508/step Wall: 3008.27, 0.00256508/step, 6.30013 hours remaining, 210.714844 MB of memory in use. ENERGY: 1158000 616.5774 1809.7409 1753.0640 99.0017 -211968.3523 18035.6388 0.0000 0.0000 34476.7649 -155177.5647 299.0004 -189654.3295 -155083.4855 300.0894 6.0559 36.1639 560664.2490 -1.8448 -1.8193 PRESSURE: 1159000 65.6438 36.8213 118.294 36.8212 -66.6172 -37.4729 118.295 -37.4728 -86.1266 GPRESSURE: 1159000 41.9743 81.6832 40.1716 -4.60244 -51.2246 -68.4439 158.738 -95.9383 34.5683 PRESSAVG: 1159000 2.94567 4.68303 4.97736 4.68307 0.47757 21.9826 4.97735 21.9826 2.39238 GPRESSAVG: 1159000 2.95934 4.63284 5.08065 4.68912 0.524791 22.0374 4.93894 21.8124 2.25944 TIMING: 1159000 CPU: 3010.83, 0.0025609/step Wall: 3010.83, 0.0025609/step, 6.28915 hours remaining, 210.714844 MB of memory in use. ENERGY: 1159000 562.3979 1785.5901 1727.8061 104.0282 -211803.5224 18090.1678 0.0000 0.0000 34658.3969 -154875.1355 300.5756 -189533.5324 -154788.9096 300.0051 -29.0334 8.4393 561776.6790 1.9385 1.9145 PRESSURE: 1160000 -35.8168 111.849 224.365 111.849 -4.63842 -33.7998 224.365 -33.8015 -244.877 GPRESSURE: 1160000 22.7522 92.1816 222.07 99.4009 9.82364 4.92973 223.682 -77.4587 -219.648 PRESSAVG: 1160000 38.0061 -35.0764 55.6302 -35.0764 -20.2881 26.8463 55.6302 26.8463 -22.1273 GPRESSAVG: 1160000 37.9886 -35.5321 55.467 -35.2029 -20.3403 26.8044 55.6555 27.1326 -22.132 TIMING: 1160000 CPU: 3013.4, 0.00256879/step Wall: 3013.4, 0.00256879/step, 6.3078 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: 1160000 621.4951 1801.1000 1738.4024 97.9770 -211642.1649 18155.3133 0.0000 0.0000 34374.3442 -154853.5330 298.1121 -189227.8772 -154761.6731 299.8393 -95.1106 -62.3573 563684.7377 -1.4698 -1.4945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1160000 WRITING COORDINATES TO DCD FILE MD.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 ============== 3017.67 LDB: ============== END OF LOAD BALANCING =============== 3017.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3017.67 LDB: ============= START OF LOAD BALANCING ============== 3017.92 LDB: Largest compute 5841 load 0.022214 is 18.7% of average load 0.118985 LDB: Average compute 0.001340 is 1.1% of average load 0.118985 LDB: TIME 3017.93 LOAD: AVG 0.118985 MAX 0.163083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 3017.93 LOAD: AVG 0.118985 MAX 0.163083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.996 MB LDB: TIME 3017.93 LOAD: AVG 0.118985 MAX 0.163083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3017.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3017.93 PRESSURE: 1161000 -153.549 101.755 -124.738 101.755 -79.7142 -12.4969 -124.74 -12.4983 62.8849 GPRESSURE: 1161000 -103.492 25.1844 -125.565 193.229 -18.3915 12.3736 -113.441 -65.9237 51.1008 PRESSAVG: 1161000 -5.07545 -17.3108 0.940676 -17.3108 7.7303 -2.89715 0.940692 -2.89707 -18.5166 GPRESSAVG: 1161000 -5.01277 -17.0766 1.28767 -17.3895 7.7647 -3.03806 0.761303 -3.01563 -18.6292 TIMING: 1161000 CPU: 3016.2, 0.00280856/step Wall: 3016.2, 0.00280856/step, 6.8958 hours remaining, 211.226562 MB of memory in use. ENERGY: 1161000 572.0289 1767.7394 1762.1977 111.4455 -211927.9689 18206.6039 0.0000 0.0000 34530.7096 -154977.2438 299.4682 -189507.9535 -154883.0306 300.0907 -56.7926 -23.5941 561384.6732 -5.2872 -5.2924 PRESSURE: 1162000 -218.741 88.1865 69.9978 88.1859 -130.162 -7.12012 69.9976 -7.11986 -218.322 GPRESSURE: 1162000 -203.868 129.036 61.6101 2.20704 -88.0408 -62.508 36.926 -63.1315 -174.288 PRESSAVG: 1162000 5.00072 -1.38108 18.7709 -1.38107 0.819489 -31.0258 18.7709 -31.0258 5.45131 GPRESSAVG: 1162000 4.90219 -1.10913 18.4085 -1.53729 0.998994 -31.464 19.0209 -30.7934 5.56483 TIMING: 1162000 CPU: 3018.77, 0.0025623/step Wall: 3018.77, 0.0025623/step, 6.29045 hours remaining, 211.226562 MB of memory in use. ENERGY: 1162000 587.4060 1796.4010 1676.8613 92.7817 -211777.1179 17924.1964 0.0000 0.0000 34460.7100 -155238.7615 298.8611 -189699.4715 -155143.5395 300.1218 -189.0752 -155.3990 561924.4436 3.7572 3.8220 PRESSURE: 1163000 301.028 -74.8903 -15.4033 -74.8897 73.1838 148.602 -15.4032 148.601 381.163 GPRESSURE: 1163000 291.019 -55.7286 35.2602 -73.4758 139.342 205.08 -137.287 121.85 428.838 PRESSAVG: 1163000 -12.4066 -8.64817 23.4006 -8.64819 18.3609 12.4533 23.4005 12.4533 -2.25362 GPRESSAVG: 1163000 -12.4944 -8.3748 23.454 -8.60681 18.2932 12.7927 22.7644 12.6686 -2.20118 TIMING: 1163000 CPU: 3021.33, 0.00256439/step Wall: 3021.33, 0.00256439/step, 6.29486 hours remaining, 211.226562 MB of memory in use. ENERGY: 1163000 598.8117 1795.7246 1728.8999 103.0862 -213082.6781 18733.6430 0.0000 0.0000 34403.8025 -155718.7100 298.3676 -190122.5125 -155624.0768 298.9922 251.7918 286.3995 560459.0610 1.2336 1.1992 PRESSURE: 1164000 -135.929 -70.3663 107.871 -70.3667 -207.068 -155.559 107.871 -155.558 -184.188 GPRESSURE: 1164000 -73.3165 -142.578 110.416 -148.363 -148.107 -67.283 172.494 -69.8219 -201.419 PRESSAVG: 1164000 27.9133 1.5792 -15.8496 1.57921 10.4583 -13.1925 -15.8496 -13.1925 -17.7913 GPRESSAVG: 1164000 28.2549 1.36145 -15.6519 1.59983 10.4459 -13.2361 -15.3703 -13.518 -17.8956 TIMING: 1164000 CPU: 3023.89, 0.00256104/step Wall: 3023.89, 0.00256104/step, 6.28593 hours remaining, 211.226562 MB of memory in use. ENERGY: 1164000 603.0900 1834.7160 1735.5892 99.3241 -212423.7858 17992.4992 0.0000 0.0000 34645.1818 -155513.3855 300.4610 -190158.5673 -155420.8109 298.6419 -175.7282 -140.9475 560735.3675 6.8601 6.9351 LDB: ============= START OF LOAD BALANCING ============== 3027.93 LDB: ============== END OF LOAD BALANCING =============== 3027.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3027.93 LDB: ============= START OF LOAD BALANCING ============== 3028.19 LDB: Largest compute 5795 load 0.022716 is 19.1% of average load 0.118949 LDB: Average compute 0.001341 is 1.1% of average load 0.118949 LDB: TIME 3028.19 LOAD: AVG 0.118949 MAX 0.164221 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.766 MB LDB: TIME 3028.19 LOAD: AVG 0.118949 MAX 0.164221 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.836 MB LDB: TIME 3028.19 LOAD: AVG 0.118949 MAX 0.164221 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3028.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3028.2 PRESSURE: 1165000 185.425 -63.6261 -2.0415 -63.6266 -104.995 53.7754 -2.04206 53.7769 137.656 GPRESSURE: 1165000 207.728 5.13096 12.3829 -89.3097 -79.8043 19.5483 -45.3153 51.2971 179.365 PRESSAVG: 1165000 11.937 -15.9886 1.88744 -15.9886 -10.2972 -13.5654 1.88746 -13.5654 8.13869 GPRESSAVG: 1165000 11.9422 -15.3614 1.44053 -16.3832 -10.5782 -13.1075 1.42992 -13.8755 8.1522 TIMING: 1165000 CPU: 3026.47, 0.00257866/step Wall: 3026.47, 0.00257866/step, 6.32847 hours remaining, 211.023438 MB of memory in use. ENERGY: 1165000 620.0167 1836.6283 1729.5142 108.3117 -211964.0507 18408.7999 0.0000 0.0000 34159.4817 -155101.2981 296.2487 -189260.7798 -155010.4355 299.8184 72.6955 102.4295 562978.8879 3.2595 3.1721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1165000 WRITING COORDINATES TO DCD FILE MD.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 -102.31 85.5917 -131.022 85.592 -106.71 183.773 -131.021 183.773 146.186 GPRESSURE: 1166000 -83.6744 100.494 -91.638 46.2223 -40.3737 191.571 -154.78 81.5631 154.074 PRESSAVG: 1166000 25.1774 19.9193 14.8539 19.9193 -46.6757 9.64428 14.8538 9.64429 41.467 GPRESSAVG: 1166000 25.2466 19.2601 14.4458 20.3593 -46.4541 9.57166 15.2915 9.70947 41.1792 TIMING: 1166000 CPU: 3029.1, 0.00263142/step Wall: 3029.1, 0.00263142/step, 6.45722 hours remaining, 211.226562 MB of memory in use. ENERGY: 1166000 581.3672 1778.2944 1745.6037 103.0833 -211919.2846 18113.7108 0.0000 0.0000 34616.7653 -154980.4599 300.2145 -189597.2252 -154891.8523 300.0762 -20.9446 10.0087 562367.2526 6.6562 6.6573 PRESSURE: 1167000 -174.364 155.962 190.332 155.963 -266.522 81.5987 190.332 81.5976 -53.1124 GPRESSURE: 1167000 -149.206 156.204 161.777 106.258 -212.917 4.76885 146.948 100.035 -30.7924 PRESSAVG: 1167000 -14.8754 13.3851 12.8913 13.3851 -6.09908 32.5269 12.8913 32.5269 13.4444 GPRESSAVG: 1167000 -14.622 13.5132 12.9316 13.2707 -6.03006 31.845 12.6187 32.7521 13.4118 TIMING: 1167000 CPU: 3031.67, 0.00256901/step Wall: 3031.67, 0.00256901/step, 6.30334 hours remaining, 211.226562 MB of memory in use. ENERGY: 1167000 604.6070 1690.3988 1739.7262 100.4098 -211704.7118 17828.7036 0.0000 0.0000 34527.2111 -155213.6553 299.4379 -189740.8664 -155122.8716 300.3642 -164.6663 -130.9719 561523.5675 -2.5100 -2.4134 PRESSURE: 1168000 14.914 -48.5229 65.0549 -48.5213 316.661 -17.6385 65.0556 -17.639 63.5814 GPRESSURE: 1168000 61.5401 -74.1773 -37.3538 -48.3056 338.766 -63.2279 77.9864 47.9367 89.4448 PRESSAVG: 1168000 -23.2668 34.4394 14.6229 34.4394 50.9783 -27.6288 14.6228 -27.6287 -0.879057 GPRESSAVG: 1168000 -23.2729 34.4654 14.5306 34.2971 50.997 -27.0297 14.5417 -27.8229 -0.762919 TIMING: 1168000 CPU: 3034.23, 0.00256178/step Wall: 3034.23, 0.00256178/step, 6.2849 hours remaining, 211.226562 MB of memory in use. ENERGY: 1168000 636.7634 1797.3573 1727.1120 88.0189 -212461.3486 18419.5151 0.0000 0.0000 34570.7318 -155221.8502 299.8153 -189792.5819 -155124.5114 300.1827 131.7190 163.2502 560606.7204 8.9441 8.9871 LDB: ============= START OF LOAD BALANCING ============== 3038.27 LDB: ============== END OF LOAD BALANCING =============== 3038.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3038.27 LDB: ============= START OF LOAD BALANCING ============== 3038.53 LDB: Largest compute 5795 load 0.023729 is 20.0% of average load 0.118920 LDB: Average compute 0.001337 is 1.1% of average load 0.118920 LDB: TIME 3038.53 LOAD: AVG 0.11892 MAX 0.164648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.793 MB LDB: TIME 3038.53 LOAD: AVG 0.11892 MAX 0.164648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: TIME 3038.53 LOAD: AVG 0.11892 MAX 0.164648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: ============== END OF LOAD BALANCING =============== 3038.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3038.54 PRESSURE: 1169000 -235.258 -29.4389 -142.532 -29.44 17.0486 -22.1088 -142.534 -22.1098 4.8567 GPRESSURE: 1169000 -169.252 -82.804 -117.354 -49.7698 59.8581 31.6435 -105.785 30.344 -4.47053 PRESSAVG: 1169000 -8.3652 -17.007 17.1939 -17.007 -16.7679 -8.91622 17.1939 -8.91624 33.6591 GPRESSAVG: 1169000 -8.25584 -17.122 17.3032 -16.9071 -16.6146 -9.35579 17.3173 -8.4326 33.5269 TIMING: 1169000 CPU: 3036.81, 0.00257968/step Wall: 3036.81, 0.00257968/step, 6.32811 hours remaining, 211.285156 MB of memory in use. ENERGY: 1169000 602.6034 1772.0256 1768.7924 103.7326 -211926.7896 17994.2790 0.0000 0.0000 34389.0889 -155296.2677 298.2400 -189685.3566 -155210.1706 299.4379 -71.1177 -37.9548 560817.4859 2.8420 2.8855 WRITING VELOCITIES TO RESTART FILE AT STEP 1170000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1170000 WRITING COORDINATES TO RESTART FILE AT STEP 1170000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1170000 193.802 -73.8658 -35.2327 -73.8665 -131.939 -60.309 -35.2314 -60.3095 97.8701 GPRESSURE: 1170000 231.7 -109.516 -45.653 -3.56933 -109.641 -40.4221 22.3235 33.7057 130.555 PRESSAVG: 1170000 21.0367 0.659183 -19.9098 0.659183 -9.43885 4.72641 -19.9098 4.72643 21.6643 GPRESSAVG: 1170000 20.7321 0.861012 -20.4591 0.469902 -9.59981 4.74589 -19.3995 4.18369 21.6645 TIMING: 1170000 CPU: 3039.44, 0.00263153/step Wall: 3039.44, 0.00263153/step, 6.45456 hours remaining, 211.285156 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: 1170000 608.1041 1756.3535 1719.9515 95.1818 -212277.8924 18415.6671 0.0000 0.0000 34571.0911 -155111.5433 299.8184 -189682.6344 -155016.0265 300.0677 53.2442 84.2044 561746.4499 11.0874 10.9323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1170000 PRESSURE: 1171000 81.2763 168.402 -110.267 168.402 23.9917 95.9558 -110.268 95.9552 -101.675 GPRESSURE: 1171000 103.88 76.2534 -128.913 162.325 31.9259 135.734 -117.464 29.5807 -36.5284 PRESSAVG: 1171000 -20.9328 2.26717 -5.71616 2.26719 1.3915 31.6045 -5.71614 31.6045 22.9939 GPRESSAVG: 1171000 -20.7408 2.12575 -5.27591 2.60796 1.09122 31.5663 -5.74066 31.688 23.185 TIMING: 1171000 CPU: 3042.02, 0.00257257/step Wall: 3042.02, 0.00257257/step, 6.30922 hours remaining, 211.285156 MB of memory in use. ENERGY: 1171000 596.1450 1832.5113 1725.3465 101.6277 -212282.6544 18239.5015 0.0000 0.0000 34435.8949 -155351.6275 298.6459 -189787.5224 -155262.0773 299.7555 1.1976 33.0925 563011.4934 1.1508 1.1785 PRESSURE: 1172000 -47.0916 -73.198 -136.393 -73.1988 -22.9766 -83.2562 -136.394 -83.2559 -157.504 GPRESSURE: 1172000 -68.7746 -62.7883 -225.43 -169.787 11.1351 -133.355 -181.298 -83.8275 -62.6808 PRESSAVG: 1172000 -19.3019 8.92903 -2.08884 8.92905 6.24821 49.3769 -2.08884 49.3769 9.31467 GPRESSAVG: 1172000 -19.4619 8.82485 -2.53493 9.16931 6.52417 49.3164 -2.25733 49.4103 9.15289 TIMING: 1172000 CPU: 3044.59, 0.00257361/step Wall: 3044.59, 0.00257361/step, 6.31107 hours remaining, 211.285156 MB of memory in use. ENERGY: 1172000 601.2411 1713.6596 1737.2759 94.4746 -211852.8122 18114.3848 0.0000 0.0000 34588.9371 -155002.8390 299.9732 -189591.7761 -154905.4185 299.6164 -75.8575 -40.1068 562576.7604 -1.2463 -1.2616 LDB: ============= START OF LOAD BALANCING ============== 3048.63 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3048.63 LDB: =============== DONE WITH MIGRATION ================ 3048.63 LDB: ============= START OF LOAD BALANCING ============== 3048.89 LDB: Largest compute 5841 load 0.022457 is 18.9% of average load 0.118987 LDB: Average compute 0.001344 is 1.1% of average load 0.118987 LDB: TIME 3048.89 LOAD: AVG 0.118987 MAX 0.161352 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.055 MB LDB: TIME 3048.89 LOAD: AVG 0.118987 MAX 0.161352 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: TIME 3048.89 LOAD: AVG 0.118987 MAX 0.161352 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: ============== END OF LOAD BALANCING =============== 3048.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3048.9 PRESSURE: 1173000 211.787 -49.7343 -1.40578 -49.7343 -19.1089 -99.1341 -1.40544 -99.1333 245.064 GPRESSURE: 1173000 244.356 11.8425 -44.5646 -104.112 73.9016 -124.408 25.9233 -75.325 230.684 PRESSAVG: 1173000 10.989 19.9241 0.647356 19.9242 -3.85566 -3.71504 0.647345 -3.71506 -2.26574 GPRESSAVG: 1173000 11.3223 20.1071 0.917117 19.5681 -3.62241 -3.80667 0.284945 -3.96331 -2.52751 TIMING: 1173000 CPU: 3047.18, 0.00259093/step Wall: 3047.18, 0.00259093/step, 6.35283 hours remaining, 211.988281 MB of memory in use. ENERGY: 1173000 590.0259 1808.2666 1721.7443 89.2203 -212307.1182 18449.3257 0.0000 0.0000 34848.5577 -154799.9775 302.2248 -189648.5353 -154701.1390 300.7164 145.9138 182.9805 562491.3578 1.6225 1.7241 PRESSURE: 1174000 -115.277 73.2868 -276.082 73.2869 -65.309 11.1153 -276.083 11.1142 -350.593 GPRESSURE: 1174000 -75.0689 47.0466 -201.408 70.9418 -62.7019 17.0537 -316.32 27.879 -293.373 PRESSAVG: 1174000 10.1318 -7.95879 15.3306 -7.95878 -9.58315 -18.506 15.3306 -18.5061 7.9573 GPRESSAVG: 1174000 9.84199 -8.23028 15.4155 -7.96719 -9.62628 -18.8047 15.2772 -18.3037 7.95227 TIMING: 1174000 CPU: 3049.75, 0.00257253/step Wall: 3049.75, 0.00257253/step, 6.30698 hours remaining, 212.128906 MB of memory in use. ENERGY: 1174000 591.8216 1784.9853 1740.9157 98.6050 -212117.1357 18128.9654 0.0000 0.0000 34644.7936 -155127.0491 300.4576 -189771.8427 -155037.8421 300.6035 -177.0598 -143.7147 563231.8864 2.8353 2.7227 PRESSURE: 1175000 -267.215 -52.2672 13.4529 -52.2677 6.73513 -47.2493 13.453 -47.2488 -185.424 GPRESSURE: 1175000 -268.817 39.4877 24.2385 9.61157 7.41525 -74.9525 -24.3186 -64.5154 -87.2708 PRESSAVG: 1175000 -43.2485 -25.0591 11.1317 -25.0591 14.6319 13.4131 11.1316 13.4132 4.58737 GPRESSAVG: 1175000 -43.2417 -24.7843 11.2356 -25.2343 14.544 13.6578 11.2034 13.3659 4.66184 TIMING: 1175000 CPU: 3052.32, 0.00256366/step Wall: 3052.32, 0.00256366/step, 6.28452 hours remaining, 212.128906 MB of memory in use. ENERGY: 1175000 606.9663 1733.3141 1737.8521 110.2500 -212203.6812 17965.8642 0.0000 0.0000 34743.7201 -155305.7144 301.3156 -190049.4345 -155206.1712 299.6595 -148.6344 -116.2241 561680.1045 -8.0097 -8.0119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1175000 WRITING COORDINATES TO DCD FILE MD.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 -111.055 54.2872 -74.1855 54.2869 -212.062 -44.3614 -74.1856 -44.3599 -181.9 GPRESSURE: 1176000 -74.4544 121.056 -56.5828 -11.4718 -152.074 -67.3501 -88.0953 -6.0988 -163.509 PRESSAVG: 1176000 -26.0821 10.9508 -12.8556 10.9508 13.6439 -3.90007 -12.8556 -3.90005 20.3212 GPRESSAVG: 1176000 -25.9635 10.9081 -12.9216 10.9937 13.486 -4.26404 -12.9501 -3.39864 20.2955 TIMING: 1176000 CPU: 3054.9, 0.00258724/step Wall: 3054.9, 0.00258724/step, 6.34161 hours remaining, 212.128906 MB of memory in use. ENERGY: 1176000 593.7708 1769.6312 1738.7752 97.3939 -212046.3786 17989.4810 0.0000 0.0000 34623.8564 -155233.4701 300.2760 -189857.3265 -155139.2172 299.3693 -168.3393 -130.0127 562976.5237 2.6277 2.6060 LDB: ============= START OF LOAD BALANCING ============== 3058.94 LDB: ============== END OF LOAD BALANCING =============== 3058.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3058.94 LDB: ============= START OF LOAD BALANCING ============== 3059.2 LDB: Largest compute 5795 load 0.023613 is 19.9% of average load 0.118918 LDB: Average compute 0.001347 is 1.1% of average load 0.118918 LDB: TIME 3059.2 LOAD: AVG 0.118918 MAX 0.162902 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.707 MB LDB: TIME 3059.2 LOAD: AVG 0.118918 MAX 0.162902 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: TIME 3059.2 LOAD: AVG 0.118918 MAX 0.162902 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: ============== END OF LOAD BALANCING =============== 3059.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3059.21 PRESSURE: 1177000 -180.33 51.1533 -70.7366 51.1522 -196.284 -52.1526 -70.7355 -52.1505 29.4589 GPRESSURE: 1177000 -159.364 4.4855 -129.851 72.5759 -128.291 -35.8087 -57.4143 -84.299 27.3641 PRESSAVG: 1177000 3.18748 1.22744 34.564 1.2274 8.99365 -4.25983 34.5639 -4.25985 -16.4739 GPRESSAVG: 1177000 3.35938 1.46525 34.0328 1.13749 9.12825 -4.05566 34.7268 -4.27119 -16.831 TIMING: 1177000 CPU: 3057.48, 0.00258051/step Wall: 3057.48, 0.00258051/step, 6.32439 hours remaining, 212.187500 MB of memory in use. ENERGY: 1177000 593.8564 1736.7015 1740.0903 110.3816 -211934.2248 17982.2810 0.0000 0.0000 34769.9620 -155000.9520 301.5431 -189770.9140 -154912.8118 299.6426 -115.7183 -86.7638 562362.5374 -1.4309 -1.4478 PRESSURE: 1178000 -150.183 70.5417 -118.976 70.5409 105.697 -106.624 -118.975 -106.625 -21.5759 GPRESSURE: 1178000 -44.5404 108.545 -77.784 -36.482 108.897 -25.4059 -37.1347 -120.848 -33.0543 PRESSAVG: 1178000 15.286 -10.8724 -10.18 -10.8724 16.7025 25.9262 -10.1801 25.9262 -32.3801 GPRESSAVG: 1178000 15.3255 -10.9744 -9.79732 -10.7376 16.4542 25.4925 -10.2159 25.7613 -32.3271 TIMING: 1178000 CPU: 3060.05, 0.00256653/step Wall: 3060.05, 0.00256653/step, 6.28942 hours remaining, 212.386719 MB of memory in use. ENERGY: 1178000 617.5944 1772.3830 1745.6175 100.3963 -211955.1189 18188.6400 0.0000 0.0000 34504.4652 -155026.0224 299.2406 -189530.4877 -154940.0766 300.3581 -22.0207 10.4341 562974.5256 -0.1305 -0.1824 PRESSURE: 1179000 -129.362 27.3629 238.269 27.3639 52.0736 151.597 238.269 151.597 -26.0199 GPRESSURE: 1179000 -74.7965 -121.579 166.216 32.5055 90.4255 100.085 262.479 182.267 -20.4255 PRESSAVG: 1179000 -20.8313 25.5548 13.5924 25.5547 23.0539 -7.26541 13.5925 -7.26543 0.04916 GPRESSAVG: 1179000 -21.1751 25.3955 13.1992 25.651 23.4873 -7.07728 14.0442 -7.12419 0.0935066 TIMING: 1179000 CPU: 3062.62, 0.00256826/step Wall: 3062.62, 0.00256826/step, 6.29294 hours remaining, 212.386719 MB of memory in use. ENERGY: 1179000 589.3427 1796.3097 1756.6133 101.1198 -212458.1188 18278.8693 0.0000 0.0000 34628.3375 -155307.5264 300.3149 -189935.8640 -155216.7540 299.2249 -34.4361 -1.5988 561577.3273 0.7573 0.8019 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 1180000 278.21 80.1251 -172.957 80.1249 -150.471 44.6411 -172.959 44.6414 -182.456 GPRESSURE: 1180000 273.074 54.8375 -88.6163 86.2496 -116.993 47.7455 -191.327 82.7879 -117.345 PRESSAVG: 1180000 -21.6987 1.90011 22.3179 1.90006 5.27035 4.6483 22.3179 4.64835 13.3758 GPRESSAVG: 1180000 -21.6123 1.74895 22.4761 1.93823 5.40635 4.66679 22.1168 4.61126 13.3263 TIMING: 1180000 CPU: 3065.26, 0.00263596/step Wall: 3065.26, 0.00263596/step, 6.4581 hours remaining, 212.511719 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: 1180000 603.7076 1730.5813 1722.3713 90.7385 -212108.7169 18254.1588 0.0000 0.0000 34567.2961 -155139.8634 299.7855 -189707.1594 -155051.6934 299.0469 -18.2388 12.9118 562135.1728 -1.0175 -0.9599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1180000 LDB: ============= START OF LOAD BALANCING ============== 3069.29 LDB: ============== END OF LOAD BALANCING =============== 3069.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3069.29 LDB: ============= START OF LOAD BALANCING ============== 3069.55 LDB: Largest compute 5795 load 0.023195 is 19.5% of average load 0.118963 LDB: Average compute 0.001338 is 1.1% of average load 0.118963 LDB: TIME 3069.55 LOAD: AVG 0.118963 MAX 0.163147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.773 MB LDB: TIME 3069.55 LOAD: AVG 0.118963 MAX 0.163147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.977 MB LDB: TIME 3069.55 LOAD: AVG 0.118963 MAX 0.163147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.977 MB LDB: ============== END OF LOAD BALANCING =============== 3069.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3069.56 PRESSURE: 1181000 -191.924 -95.3644 216.218 -95.3655 -306.188 -36.525 216.217 -36.5256 -216.256 GPRESSURE: 1181000 -136.703 -90.0633 186.32 -101.089 -328.071 5.56063 211.715 -138.445 -151.969 PRESSAVG: 1181000 -16.891 -18.2653 -7.82975 -18.2653 12.7804 -9.67438 -7.82976 -9.67441 20.9577 GPRESSAVG: 1181000 -16.7895 -18.3779 -7.33321 -18.0571 12.5844 -9.69823 -7.63164 -9.97139 20.995 TIMING: 1181000 CPU: 3067.83, 0.00257705/step Wall: 3067.83, 0.00257705/step, 6.31307 hours remaining, 210.972656 MB of memory in use. ENERGY: 1181000 599.4421 1758.3657 1753.6417 98.4938 -211824.1974 17691.2753 0.0000 0.0000 34575.3618 -155347.6169 299.8555 -189922.9787 -155258.3367 300.0065 -238.1225 -205.5810 559811.6411 5.6157 5.5966 PRESSURE: 1182000 -126.004 88.7017 -26.0503 88.7022 -138.681 102.985 -26.049 102.986 188.176 GPRESSURE: 1182000 -62.7604 87.1562 22.3438 54.3101 -113.044 92.3667 -103.723 128.835 198.379 PRESSAVG: 1182000 -15.3811 -14.5502 -0.0634088 -14.5502 -2.37798 -7.4135 -0.0634156 -7.41358 32.5367 GPRESSAVG: 1182000 -15.6697 -14.4712 -0.0479773 -14.7408 -2.37074 -7.59993 -0.427597 -7.1095 32.7826 TIMING: 1182000 CPU: 3070.4, 0.00256435/step Wall: 3070.4, 0.00256435/step, 6.28124 hours remaining, 210.972656 MB of memory in use. ENERGY: 1182000 605.8154 1771.5409 1722.5198 95.4546 -212256.0720 18164.5057 0.0000 0.0000 34548.7572 -155347.4783 299.6247 -189896.2355 -155252.8180 298.7208 -25.5032 7.5250 561502.5035 4.9259 4.9140 PRESSURE: 1183000 -373.618 -99.0862 -49.459 -99.0866 -255.246 -40.1491 -49.4593 -40.1488 -219.021 GPRESSURE: 1183000 -343.932 -79.638 -11.1943 -97.6412 -231.308 -141.105 -74.3141 -19.6237 -171.031 PRESSAVG: 1183000 -5.26521 -1.60452 -21.5202 -1.60452 -21.87 12.0408 -21.5202 12.0408 19.3548 GPRESSAVG: 1183000 -5.19529 -1.3105 -21.6117 -1.84908 -21.8612 12.5232 -21.0323 11.649 19.2381 TIMING: 1183000 CPU: 3072.96, 0.00256332/step Wall: 3072.96, 0.00256332/step, 6.278 hours remaining, 210.972656 MB of memory in use. ENERGY: 1183000 599.0709 1770.4367 1735.9618 89.0270 -212294.6556 17979.1793 0.0000 0.0000 34493.7679 -155627.2119 299.1478 -190120.9798 -155533.5853 298.5656 -282.6282 -248.7570 562161.2422 -2.5935 -2.6061 PRESSURE: 1184000 -162.811 -42.8981 -59.9745 -42.8973 -62.3371 -138.939 -59.9738 -138.94 -169.162 GPRESSURE: 1184000 -112.933 5.317 -38.4077 -100.337 -32.4411 -195.448 -13.517 -74.6205 -153.259 PRESSAVG: 1184000 -5.49896 -18.8831 14.6125 -18.8831 9.33229 -4.10232 14.6125 -4.10231 -1.0176 GPRESSAVG: 1184000 -5.66683 -19.3031 14.8627 -18.4768 9.19245 -4.42203 14.4495 -4.04391 -0.744194 TIMING: 1184000 CPU: 3075.52, 0.00256008/step Wall: 3075.52, 0.00256008/step, 6.26934 hours remaining, 210.972656 MB of memory in use. ENERGY: 1184000 616.7419 1739.7213 1729.7188 98.8411 -212564.8017 18231.7444 0.0000 0.0000 34271.0085 -155877.0257 297.2160 -190148.0342 -155779.1794 297.5340 -131.4365 -99.5445 562068.9170 0.9386 0.9271 LDB: ============= START OF LOAD BALANCING ============== 3079.56 LDB: ============== END OF LOAD BALANCING =============== 3079.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3079.56 LDB: ============= START OF LOAD BALANCING ============== 3079.81 LDB: Largest compute 5795 load 0.023440 is 19.7% of average load 0.118960 LDB: Average compute 0.001336 is 1.1% of average load 0.118960 LDB: TIME 3079.82 LOAD: AVG 0.11896 MAX 0.162616 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.027 MB LDB: TIME 3079.82 LOAD: AVG 0.11896 MAX 0.162616 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: TIME 3079.82 LOAD: AVG 0.11896 MAX 0.162616 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3079.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3079.83 WRITING COORDINATES TO DCD FILE MD.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: 1185000 6.11537 -59.5925 85.446 -59.5913 109.997 48.3903 85.4456 48.3918 -125.154 GPRESSURE: 1185000 92.4021 -20.0035 90.4942 -105.14 106.19 135.835 130.323 -106.623 -111.027 PRESSAVG: 1185000 -10.6352 27.1816 -16.0048 27.1817 23.4801 -13.288 -16.0048 -13.288 1.2059 GPRESSAVG: 1185000 -10.4428 27.8502 -16.075 27.1639 23.6991 -13.5087 -16.0156 -13.0432 0.922969 TIMING: 1185000 CPU: 3078.13, 0.00260785/step Wall: 3078.13, 0.00260785/step, 6.3856 hours remaining, 211.800781 MB of memory in use. ENERGY: 1185000 593.2481 1808.5243 1729.0581 96.9864 -212889.8994 18312.3923 0.0000 0.0000 34638.0762 -155711.6141 300.3994 -190349.6903 -155613.3819 297.8867 -3.0137 29.1885 561275.5418 4.6836 4.7264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1185000 PRESSURE: 1186000 -29.9736 73.5174 -45.9601 73.5189 93.4989 56.0762 -45.9606 56.0766 -69.7401 GPRESSURE: 1186000 31.6486 -43.8764 -51.3231 72.2092 53.3511 65.9823 1.59429 77.4845 13.1153 PRESSAVG: 1186000 -33.6112 4.13651 1.39003 4.13653 26.1034 9.76285 1.39003 9.76288 7.65324 GPRESSAVG: 1186000 -33.502 3.43158 1.35475 4.16258 25.8271 9.80248 1.59456 9.41639 7.65507 TIMING: 1186000 CPU: 3080.7, 0.00256809/step Wall: 3080.7, 0.00256809/step, 6.28753 hours remaining, 211.800781 MB of memory in use. ENERGY: 1186000 637.8168 1765.6052 1750.7500 104.5510 -212338.0291 18288.1806 0.0000 0.0000 34463.4294 -155327.6963 298.8847 -189791.1257 -155230.6108 299.1710 -2.0716 32.7050 562687.3020 0.0485 -0.0066 PRESSURE: 1187000 13.0122 94.7228 -138.229 94.7223 -80.9144 -75.1885 -138.23 -75.1877 68.6515 GPRESSURE: 1187000 46.5179 116.192 -175.97 127.153 -36.6027 -109.08 -110.457 -21.1113 94.6788 PRESSAVG: 1187000 -63.0788 -9.39129 7.40298 -9.39131 13.5382 12.0689 7.40302 12.0689 44.1589 GPRESSAVG: 1187000 -63.3079 -8.93327 6.99025 -9.51061 13.8007 12.2248 7.48648 12.2432 44.1141 TIMING: 1187000 CPU: 3083.26, 0.00256012/step Wall: 3083.26, 0.00256012/step, 6.26733 hours remaining, 211.800781 MB of memory in use. ENERGY: 1187000 616.2775 1795.8269 1751.8304 102.0433 -212286.7097 18284.9518 0.0000 0.0000 34414.1965 -155321.5834 298.4578 -189735.7799 -155233.1606 298.9530 0.2497 34.8646 559824.0058 -1.7939 -1.7977 PRESSURE: 1188000 46.5751 -3.88826 81.1914 -3.88821 -102.091 -59.9679 81.1915 -59.9669 136.739 GPRESSURE: 1188000 21.9457 42.0722 27.9262 7.77053 -22.0901 -15.8435 65.6889 -50.6766 179.719 PRESSAVG: 1188000 -22.9617 10.1101 28.3223 10.11 31.4496 -5.98671 28.3224 -5.98677 4.68971 GPRESSAVG: 1188000 -22.8765 9.86667 28.2834 10.3413 31.7094 -6.26261 28.2338 -6.20399 4.60091 TIMING: 1188000 CPU: 3085.82, 0.00256309/step Wall: 3085.82, 0.00256309/step, 6.27387 hours remaining, 211.800781 MB of memory in use. ENERGY: 1188000 615.8935 1769.6348 1764.3634 109.6156 -212645.1221 18350.6501 0.0000 0.0000 34479.1182 -155555.8465 299.0208 -190034.9647 -155466.0936 298.7651 27.0743 59.8583 561544.4601 4.3925 4.4780 LDB: ============= START OF LOAD BALANCING ============== 3089.85 LDB: ============== END OF LOAD BALANCING =============== 3089.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3089.85 LDB: ============= START OF LOAD BALANCING ============== 3090.11 LDB: Largest compute 5795 load 0.023295 is 19.6% of average load 0.118927 LDB: Average compute 0.001337 is 1.1% of average load 0.118927 LDB: TIME 3090.11 LOAD: AVG 0.118927 MAX 0.161568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 3090.11 LOAD: AVG 0.118927 MAX 0.161568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 3090.11 LOAD: AVG 0.118927 MAX 0.161568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 3090.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3090.12 PRESSURE: 1189000 -166.544 -22.5365 -21.1904 -22.5364 -31.9824 50.2376 -21.192 50.2384 -48.7856 GPRESSURE: 1189000 -105.588 -55.1362 -50.3332 -16.4952 -32.134 45.326 -41.8516 48.4129 -20.9551 PRESSAVG: 1189000 16.2445 -22.7381 2.36349 -22.7381 -11.8133 -12.6941 2.36351 -12.6941 -2.41085 GPRESSAVG: 1189000 16.3999 -22.9957 2.50131 -22.8083 -12.1126 -12.895 2.24925 -12.4023 -2.20434 TIMING: 1189000 CPU: 3088.39, 0.00256855/step Wall: 3088.39, 0.00256855/step, 6.28654 hours remaining, 211.484375 MB of memory in use. ENERGY: 1189000 605.6635 1748.1314 1750.7241 100.3269 -212276.5214 18233.2358 0.0000 0.0000 34378.3473 -155460.0923 298.1469 -189838.4396 -155362.8062 298.8211 -82.4373 -52.8925 562509.4898 0.6734 0.6943 PRESSURE: 1190000 39.0742 30.6916 -75.4247 30.69 109.668 115.475 -75.4249 115.475 -22.8987 GPRESSURE: 1190000 43.9379 25.5854 -73.8787 84.3844 138.416 131.796 -78.7825 58.8864 46.9813 PRESSAVG: 1190000 19.3564 -12.344 9.99282 -12.344 -38.3056 -10.1438 9.99283 -10.1438 24.8887 GPRESSAVG: 1190000 19.2901 -12.229 10.5759 -12.327 -38.2743 -10.1452 9.57708 -9.96581 24.9795 TIMING: 1190000 CPU: 3090.95, 0.00256054/step Wall: 3090.95, 0.00256054/step, 6.2662 hours remaining, 211.484375 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: 1190000 592.1610 1786.5188 1775.8164 104.8810 -212662.2678 18400.6052 0.0000 0.0000 34725.2803 -155277.0050 301.1556 -190002.2854 -155188.9535 299.3239 41.9477 76.4449 561977.0133 1.9798 1.9984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1190000 WRITING COORDINATES TO DCD FILE MD.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 -186.47 -105.705 -126.197 -105.704 51.9984 173.821 -126.197 173.822 -111.546 GPRESSURE: 1191000 -115.26 -53.3208 -62.7418 -87.1278 56.9823 198.648 -179.805 243.102 -88.7583 PRESSAVG: 1191000 -19.2418 13.6982 -9.37712 13.6982 22.5121 7.40228 -9.37715 7.4023 3.26607 GPRESSAVG: 1191000 -19.2638 14.1889 -9.97605 13.8428 22.63 7.51639 -8.72732 7.20978 3.22322 TIMING: 1191000 CPU: 3094.01, 0.00306184/step Wall: 3094.01, 0.00306184/step, 7.49214 hours remaining, 211.484375 MB of memory in use. ENERGY: 1191000 581.0928 1751.4603 1760.7603 91.6784 -212168.8400 18067.1654 0.0000 0.0000 34488.8752 -155427.8076 299.1054 -189916.6827 -155335.3955 298.7819 -82.0058 -49.0118 561322.6158 2.1788 2.1965 PRESSURE: 1192000 -25.5753 56.4893 -89.6912 56.4899 -73.1993 12.5079 -89.6905 12.5086 -140.639 GPRESSURE: 1192000 -4.26423 10.4515 -52.5263 135.136 -17.6842 124.31 -66.0907 -52.919 -115.366 PRESSAVG: 1192000 37.8793 11.5148 -28.0079 11.5149 -21.7277 -0.389337 -28.0079 -0.389327 9.72378 GPRESSAVG: 1192000 37.943 11.0787 -27.9509 11.6 -21.7136 -0.119848 -28.2226 -0.126354 9.67682 TIMING: 1192000 CPU: 3096.58, 0.00256821/step Wall: 3096.58, 0.00256821/step, 6.28356 hours remaining, 211.484375 MB of memory in use. ENERGY: 1192000 602.4422 1735.5983 1745.1677 91.7104 -212575.7104 18342.2577 0.0000 0.0000 34405.1062 -155653.4279 298.3789 -190058.5341 -155559.0596 298.4595 -79.8046 -45.7715 562707.1319 8.6251 8.6354 LDB: ============= START OF LOAD BALANCING ============== 3100.61 LDB: ============== END OF LOAD BALANCING =============== 3100.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3100.62 LDB: ============= START OF LOAD BALANCING ============== 3100.87 LDB: Largest compute 5795 load 0.021512 is 18.1% of average load 0.118868 LDB: Average compute 0.001337 is 1.1% of average load 0.118868 LDB: TIME 3100.88 LOAD: AVG 0.118868 MAX 0.163704 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.383 MB LDB: TIME 3100.88 LOAD: AVG 0.118868 MAX 0.163704 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.383 MB LDB: TIME 3100.88 LOAD: AVG 0.118868 MAX 0.163704 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.383 MB LDB: ============== END OF LOAD BALANCING =============== 3100.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3100.88 PRESSURE: 1193000 -71.0788 143.351 -68.3017 143.349 -288.18 -106.66 -68.3022 -106.661 233.063 GPRESSURE: 1193000 -5.16441 134.571 -58.5155 99.4095 -292.454 -139.336 -47.8555 -125.601 274.497 PRESSAVG: 1193000 -0.0109195 -1.81396 -14.7455 -1.81395 1.33074 -2.84375 -14.7456 -2.84374 13.5102 GPRESSAVG: 1193000 0.0461237 -2.11031 -14.2016 -1.57184 1.1231 -3.2678 -15.0248 -2.89063 13.8014 TIMING: 1193000 CPU: 3099.16, 0.00257762/step Wall: 3099.16, 0.00257762/step, 6.30587 hours remaining, 212.824219 MB of memory in use. ENERGY: 1193000 621.1287 1773.6162 1746.3008 107.9489 -212444.0073 18381.0550 0.0000 0.0000 34331.8586 -155482.0991 297.7437 -189813.9577 -155388.1246 298.1225 -42.0654 -7.7073 563683.7420 4.9434 4.9902 PRESSURE: 1194000 -126.648 240.109 -134.053 240.108 81.5194 -30.5744 -134.053 -30.5733 -33.9922 GPRESSURE: 1194000 -59.1435 141.792 -111.44 314.726 46.8666 -61.5551 -139.659 -77.8303 27.9583 PRESSAVG: 1194000 19.3086 -37.94 -26.5414 -37.94 -31.7951 -4.06076 -26.5414 -4.0608 8.25198 GPRESSAVG: 1194000 19.5026 -37.8282 -26.604 -37.573 -31.8953 -4.23369 -26.6538 -3.94667 8.08319 TIMING: 1194000 CPU: 3101.72, 0.00256199/step Wall: 3101.72, 0.00256199/step, 6.26691 hours remaining, 213.027344 MB of memory in use. ENERGY: 1194000 603.4118 1776.6132 1716.5968 94.1635 -212391.6766 18159.8957 0.0000 0.0000 34601.2981 -155439.6976 300.0804 -190040.9957 -155341.9697 299.0203 -26.3735 5.2271 561141.5741 -1.4115 -1.4365 PRESSURE: 1195000 -135.24 56.2754 -7.96702 56.2746 -166.536 113.28 -7.96729 113.28 177.765 GPRESSURE: 1195000 -108.978 27.9705 43.054 110.694 -100.106 140.006 -22.086 99.2792 175.477 PRESSAVG: 1195000 20.8035 -43.3516 -21.4885 -43.3516 -12.2322 18.8768 -21.4884 18.8768 -8.03727 GPRESSAVG: 1195000 20.7969 -42.7073 -21.3459 -44.1837 -12.0481 19.1149 -21.6385 18.9328 -7.89514 TIMING: 1195000 CPU: 3104.27, 0.00255438/step Wall: 3104.27, 0.00255438/step, 6.24759 hours remaining, 213.027344 MB of memory in use. ENERGY: 1195000 653.6930 1746.5358 1743.8979 111.1096 -212645.9789 18409.4811 0.0000 0.0000 34153.7341 -155827.5274 296.1989 -189981.2615 -155744.6447 298.6446 -41.3368 -11.2023 561356.4666 0.1780 0.2846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1195000 WRITING COORDINATES TO DCD FILE MD.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 66.3908 18.1907 24.2007 18.1895 110.513 36.3313 24.2009 36.3315 -196.895 GPRESSURE: 1196000 106.671 -0.197581 43.3025 12.9803 135.316 19.1566 23.3068 34.4227 -166.28 PRESSAVG: 1196000 24.9111 7.01925 -5.30604 7.01921 -8.30702 19.3766 -5.30604 19.3766 -27.4079 GPRESSAVG: 1196000 24.822 6.86685 -5.38878 7.46077 -8.37547 19.0102 -5.07556 19.0787 -27.1932 TIMING: 1196000 CPU: 3106.88, 0.00260339/step Wall: 3106.88, 0.00260339/step, 6.36675 hours remaining, 213.027344 MB of memory in use. ENERGY: 1196000 588.5857 1832.8188 1718.0512 105.3921 -212742.6053 18340.8528 0.0000 0.0000 34327.6310 -155829.2737 297.7070 -190156.9048 -155738.7705 297.8054 -6.6635 25.2356 561189.4210 -3.6012 -3.5822 LDB: ============= START OF LOAD BALANCING ============== 3110.91 LDB: ============== END OF LOAD BALANCING =============== 3110.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3110.91 LDB: ============= START OF LOAD BALANCING ============== 3111.17 LDB: Largest compute 5795 load 0.021766 is 18.3% of average load 0.118920 LDB: Average compute 0.001337 is 1.1% of average load 0.118920 LDB: TIME 3111.17 LOAD: AVG 0.11892 MAX 0.161954 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 3111.17 LOAD: AVG 0.11892 MAX 0.161954 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 3111.17 LOAD: AVG 0.11892 MAX 0.161954 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3111.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3111.18 PRESSURE: 1197000 -300.34 63.7309 -50.3903 63.7305 -4.43171 -29.6321 -50.3908 -29.6336 -414.056 GPRESSURE: 1197000 -253.762 91.7372 -25.4436 24.1196 -16.0211 34.7109 -18.0431 35.9034 -354.531 PRESSAVG: 1197000 -0.579959 10.7876 -17.6103 10.7877 20.8338 10.4606 -17.6103 10.4606 -12.2818 GPRESSAVG: 1197000 -0.662337 10.8952 -17.4316 10.9179 20.8409 10.5246 -18.2134 10.7295 -12.5623 TIMING: 1197000 CPU: 3109.45, 0.00257482/step Wall: 3109.45, 0.00257482/step, 6.29614 hours remaining, 210.265625 MB of memory in use. ENERGY: 1197000 588.8310 1755.5395 1723.7060 89.3970 -212006.6508 17983.8439 0.0000 0.0000 34441.5540 -155423.7794 298.6950 -189865.3334 -155332.2524 297.9718 -239.6094 -208.1049 562208.6746 2.6573 2.5388 PRESSURE: 1198000 172.049 -85.8535 61.1767 -85.8532 124.056 102.844 61.1758 102.844 -238.569 GPRESSURE: 1198000 156.223 -22.016 39.0852 -82.5869 177.732 20.6546 48.5777 137.607 -177.347 PRESSAVG: 1198000 -8.70129 -14.3638 -7.07912 -14.3639 52.0979 -1.84767 -7.07914 -1.84769 -27.8017 GPRESSAVG: 1198000 -9.04796 -14.7348 -7.10214 -14.2348 52.3624 -1.92845 -7.13133 -1.57809 -27.978 TIMING: 1198000 CPU: 3112.01, 0.00256006/step Wall: 3112.01, 0.00256006/step, 6.25935 hours remaining, 210.265625 MB of memory in use. ENERGY: 1198000 592.3554 1818.9440 1748.8187 87.2929 -212699.3061 18287.0981 0.0000 0.0000 34716.5840 -155448.2130 301.0802 -190164.7970 -155350.5501 299.0351 19.1788 52.2030 561285.6911 5.1983 5.1121 PRESSURE: 1199000 -90.4524 -53.5005 118.651 -53.5012 -90.6355 39.6426 118.651 39.6428 142.923 GPRESSURE: 1199000 1.13504 -46.1815 155.739 31.2141 -55.827 21.9208 139.131 -36.6018 118.299 PRESSAVG: 1199000 -16.4059 3.01494 8.02106 3.01496 11.2445 4.39834 8.02107 4.39833 20.8235 GPRESSAVG: 1199000 -16.1171 3.055 7.71495 3.09209 10.9605 3.9845 7.96644 4.3402 20.7414 TIMING: 1199000 CPU: 3114.57, 0.00256051/step Wall: 3114.57, 0.00256051/step, 6.25972 hours remaining, 210.265625 MB of memory in use. ENERGY: 1199000 634.1572 1776.3614 1740.3570 100.7213 -212357.0245 18251.0725 0.0000 0.0000 34571.5659 -155282.7892 299.8225 -189854.3551 -155192.9263 299.6858 -12.7217 21.2024 561413.2261 5.2207 5.1949 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1200000 WRITING COORDINATES TO RESTART FILE AT STEP 1200000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1200000 -117.054 78.86 8.57295 78.86 119.244 -75.9009 8.57277 -75.9025 34.5748 GPRESSURE: 1200000 -47.1008 80.3187 -52.3437 118.796 55.0715 -107.83 -11.1465 -21.5286 122.295 PRESSAVG: 1200000 -17.5641 7.95205 -0.213364 7.95205 3.3257 13.0341 -0.213384 13.0342 25.8344 GPRESSAVG: 1200000 -17.6684 8.16586 -0.093536 8.08225 3.3102 13.4262 0.0223767 12.7973 26.0614 TIMING: 1200000 CPU: 3117.16, 0.00258505/step Wall: 3117.16, 0.00258505/step, 6.31902 hours remaining, 210.265625 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: 1200000 593.2279 1819.7738 1727.4655 103.9284 -212002.2016 18255.6008 0.0000 0.0000 34510.4543 -154991.7509 299.2926 -189502.2051 -154905.0311 299.9110 12.2551 43.4218 562196.6635 3.8653 3.9011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200000 WRITING VELOCITIES TO RESTART FILE AT STEP 1200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3121.2 LDB: ============== END OF LOAD BALANCING =============== 3121.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3121.2 LDB: ============= START OF LOAD BALANCING ============== 3121.46 LDB: Largest compute 5795 load 0.023339 is 19.6% of average load 0.119026 LDB: Average compute 0.001341 is 1.1% of average load 0.119026 LDB: TIME 3121.46 LOAD: AVG 0.119026 MAX 0.160991 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 3121.46 LOAD: AVG 0.119026 MAX 0.160991 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.996 MB LDB: TIME 3121.46 LOAD: AVG 0.119026 MAX 0.160991 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.996 MB LDB: ============== END OF LOAD BALANCING =============== 3121.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3121.47 PRESSURE: 1201000 145.128 -59.6961 23.8319 -59.6966 55.6072 127.451 23.8321 127.45 163.414 GPRESSURE: 1201000 164.706 -97.4085 70.806 22.8504 102.526 110.496 36.2393 136.26 187.785 PRESSAVG: 1201000 -4.70583 -23.7564 11.9654 -23.7563 0.644585 2.88773 11.9654 2.88772 3.2992 GPRESSAVG: 1201000 -4.6192 -23.7091 12.2838 -23.9364 0.72617 2.94492 11.8353 2.68237 2.95359 TIMING: 1201000 CPU: 3119.74, 0.00258249/step Wall: 3119.74, 0.00258249/step, 6.31203 hours remaining, 211.277344 MB of memory in use. ENERGY: 1201000 570.3131 1847.3569 1741.0500 112.7222 -212139.2625 18218.4776 0.0000 0.0000 34570.0742 -155079.2685 299.8096 -189649.3426 -154989.4397 300.1438 121.3830 151.6722 561574.9692 -0.2540 -0.3131 PRESSURE: 1202000 -36.5937 -172.253 73.065 -172.255 -147.538 -133.06 73.0652 -133.06 232.863 GPRESSURE: 1202000 -32.6531 -95.3489 92.4638 -196.831 -79.6993 -171.393 64.7227 -106.734 263.077 PRESSAVG: 1202000 39.1819 1.01457 23.7821 1.01453 -56.0247 -11.9912 23.7821 -11.9912 25.6833 GPRESSAVG: 1202000 39.2826 1.22666 23.5555 0.686086 -55.9142 -12.3809 24.1095 -11.4892 25.609 TIMING: 1202000 CPU: 3122.31, 0.00256747/step Wall: 3122.31, 0.00256747/step, 6.27462 hours remaining, 211.277344 MB of memory in use. ENERGY: 1202000 635.7696 1802.5974 1718.5441 99.9712 -212434.9403 18247.2984 0.0000 0.0000 34744.0865 -155186.6730 301.3187 -189930.7595 -155094.9387 299.9665 16.2440 50.2417 560863.8694 2.9469 2.9925 PRESSURE: 1203000 -17.2825 -18.9273 29.2009 -18.9277 196.715 -28.7001 29.2005 -28.6999 25.3128 GPRESSURE: 1203000 8.70108 -78.7642 3.5277 33.2506 213.157 7.19529 -54.5968 13.2184 80.5328 PRESSAVG: 1203000 -24.602 8.10571 34.355 8.10572 -21.0626 -15.6433 34.355 -15.6434 39.842 GPRESSAVG: 1203000 -24.3479 7.74715 34.4682 8.61531 -21.2834 -15.4059 33.9982 -15.9105 39.7972 TIMING: 1203000 CPU: 3124.87, 0.00256725/step Wall: 3124.87, 0.00256725/step, 6.27337 hours remaining, 211.277344 MB of memory in use. ENERGY: 1203000 636.8844 1799.8316 1742.5885 103.5882 -212362.6777 18278.5944 0.0000 0.0000 34482.1752 -155319.0153 299.0473 -189801.1906 -155229.0424 299.9897 68.2486 100.7968 559453.8195 -1.9409 -1.9447 PRESSURE: 1204000 -198.082 -133.406 57.6653 -133.407 -66.4102 -53.1503 57.6643 -53.1502 -359.499 GPRESSURE: 1204000 -159.402 -140.042 57.4834 -61.7532 -64.7297 -62.8339 94.2099 -33.5441 -287.074 PRESSAVG: 1204000 9.64367 10.949 -0.0171683 10.949 -3.01896 2.09933 -0.0171527 2.09938 1.43567 GPRESSAVG: 1204000 9.44066 10.7604 -0.125808 10.8014 -2.68081 2.00454 0.0231664 1.69385 1.56237 TIMING: 1204000 CPU: 3127.43, 0.00256009/step Wall: 3127.43, 0.00256009/step, 6.25514 hours remaining, 211.277344 MB of memory in use. ENERGY: 1204000 630.3674 1778.9845 1740.8563 99.1832 -212232.9343 18155.9751 0.0000 0.0000 34305.7454 -155521.8225 297.5172 -189827.5678 -155429.9107 298.5675 -207.9972 -170.4017 562347.2087 2.6868 2.7741 LDB: ============= START OF LOAD BALANCING ============== 3131.47 LDB: ============== END OF LOAD BALANCING =============== 3131.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3131.47 LDB: ============= START OF LOAD BALANCING ============== 3131.73 LDB: Largest compute 5841 load 0.021318 is 17.9% of average load 0.118959 LDB: Average compute 0.001342 is 1.1% of average load 0.118959 LDB: TIME 3131.73 LOAD: AVG 0.118959 MAX 0.160557 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.062 MB LDB: TIME 3131.73 LOAD: AVG 0.118959 MAX 0.160557 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 3131.73 LOAD: AVG 0.118959 MAX 0.160557 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3131.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3131.74 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1205000 WRITING COORDINATES TO RESTART FILE AT STEP 1205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1205000 -370.633 43.4764 -29.3158 43.4764 -243.178 -33.0758 -29.3149 -33.0754 97.2748 GPRESSURE: 1205000 -333.185 -6.1626 -90.5191 121.108 -198.412 19.0126 -3.58099 -42.6972 124.435 PRESSAVG: 1205000 -21.5217 -29.4948 -21.7975 -29.4948 6.80088 5.06277 -21.7975 5.06276 9.94639 GPRESSAVG: 1205000 -21.2178 -29.2177 -21.8464 -29.2068 6.64276 5.06311 -21.9709 4.99124 9.9216 TIMING: 1205000 CPU: 3130.03, 0.00260023/step Wall: 3130.03, 0.00260023/step, 6.3525 hours remaining, 212.050781 MB of memory in use. ENERGY: 1205000 612.5299 1780.9530 1736.7610 96.8701 -212137.4422 18009.8141 0.0000 0.0000 34512.0751 -155388.4391 299.3066 -189900.5142 -155290.3026 299.0139 -172.1789 -135.7206 561857.1678 -1.5915 -1.5511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1205000 PRESSURE: 1206000 -49.6705 -7.82105 35.4776 -7.82046 49.1657 65.6735 35.4765 65.6738 -67.4033 GPRESSURE: 1206000 35.1679 -28.9283 29.9366 -8.42862 44.637 20.9399 28.2232 29.6052 -53.4859 PRESSAVG: 1206000 13.8787 1.73975 -34.1947 1.73974 21.1745 14.1895 -34.1947 14.1895 -28.6096 GPRESSAVG: 1206000 13.9018 1.71251 -34.3094 1.83152 21.1192 14.3812 -34.2263 14.2805 -28.4699 TIMING: 1206000 CPU: 3132.6, 0.00257062/step Wall: 3132.6, 0.00257062/step, 6.27945 hours remaining, 212.050781 MB of memory in use. ENERGY: 1206000 598.7489 1828.6282 1748.5167 106.4181 -212304.0181 18202.1400 0.0000 0.0000 34328.0194 -155491.5469 297.7104 -189819.5662 -155401.6831 299.6042 -22.6360 8.7730 562699.2313 2.1479 2.1837 PRESSURE: 1207000 -158.961 12.1046 38.5211 12.1057 -163.366 249.008 38.5212 249.007 -161.074 GPRESSURE: 1207000 -94.8193 -71.3617 14.2022 25.3154 -133.454 271.467 51.9768 142.88 -157.933 PRESSAVG: 1207000 23.1605 29.3296 -38.7898 29.3296 -2.77209 26.4103 -38.7898 26.4103 -38.6903 GPRESSAVG: 1207000 23.3495 29.237 -39.2998 28.754 -2.69644 26.3842 -38.4965 26.4827 -38.9406 TIMING: 1207000 CPU: 3135.17, 0.00256579/step Wall: 3135.17, 0.00256579/step, 6.26695 hours remaining, 212.050781 MB of memory in use. ENERGY: 1207000 628.4030 1773.5027 1776.5560 101.9254 -211839.8516 17991.6800 0.0000 0.0000 34520.4560 -155047.3286 299.3793 -189567.7846 -154958.9536 299.5375 -161.1337 -128.7355 563453.4643 -6.1007 -6.0958 PRESSURE: 1208000 -67.2209 -0.307585 -165.551 -0.306524 -245.306 -210.81 -165.551 -210.81 -212.111 GPRESSURE: 1208000 -83.4927 33.2599 -169.929 -57.9427 -164.822 -186.968 -142.475 -191.857 -184.335 PRESSAVG: 1208000 -31.4723 14.5737 25.7039 14.5737 36.4139 -16.5768 25.7039 -16.5768 -1.70693 GPRESSAVG: 1208000 -31.7559 14.5582 25.9687 14.5482 36.5898 -16.8306 25.4749 -16.2382 -1.70248 TIMING: 1208000 CPU: 3137.73, 0.00255747/step Wall: 3137.73, 0.00255747/step, 6.24591 hours remaining, 212.050781 MB of memory in use. ENERGY: 1208000 585.6358 1751.4359 1712.6659 103.4246 -211734.9021 17941.5404 0.0000 0.0000 34349.4207 -155290.7788 297.8960 -189640.1995 -155200.6061 299.8016 -174.8795 -144.2164 562005.1049 1.0782 1.0438 LDB: ============= START OF LOAD BALANCING ============== 3141.76 LDB: ============== END OF LOAD BALANCING =============== 3141.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3141.76 LDB: ============= START OF LOAD BALANCING ============== 3142.02 LDB: Largest compute 5795 load 0.021520 is 18.1% of average load 0.118957 LDB: Average compute 0.001348 is 1.1% of average load 0.118957 LDB: TIME 3142.02 LOAD: AVG 0.118957 MAX 0.161525 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.574 MB LDB: TIME 3142.02 LOAD: AVG 0.118957 MAX 0.161525 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.574 MB LDB: TIME 3142.02 LOAD: AVG 0.118957 MAX 0.161525 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.574 MB LDB: ============== END OF LOAD BALANCING =============== 3142.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3142.03 PRESSURE: 1209000 78.0215 -114.369 87.3056 -114.369 -8.92483 -44.4754 87.3057 -44.4758 88.9658 GPRESSURE: 1209000 86.3229 -95.8076 -6.9453 -163.655 95.7645 -66.0777 64.3758 52.916 74.2658 PRESSAVG: 1209000 -22.2794 -1.75533 -5.35724 -1.75533 41.9537 22.7212 -5.35724 22.7212 -0.764244 GPRESSAVG: 1209000 -22.2774 -1.63263 -5.18013 -1.76425 41.8186 23.0689 -5.69993 22.2315 -0.739781 TIMING: 1209000 CPU: 3140.31, 0.00257784/step Wall: 3140.31, 0.00257784/step, 6.29495 hours remaining, 211.343750 MB of memory in use. ENERGY: 1209000 613.1074 1773.6050 1749.1936 101.0394 -212780.2827 18512.3013 0.0000 0.0000 34331.2164 -155699.8196 297.7381 -190031.0360 -155615.8137 298.6332 52.6875 85.4511 561261.3168 6.3034 6.2672 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1210000 WRITING COORDINATES TO RESTART FILE AT STEP 1210000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1210000 325.275 -27.3478 78.068 -27.3476 18.3743 -41.4127 78.0676 -41.4128 197.507 GPRESSURE: 1210000 297.855 -23.387 81.0329 -2.25082 112.307 -89.3003 132.027 -61.0549 229.325 PRESSAVG: 1210000 -31.9999 -8.35891 -19.1209 -8.35889 3.08721 -8.33089 -19.1209 -8.33086 29.5846 GPRESSAVG: 1210000 -31.8623 -8.61114 -19.6292 -8.26915 3.03414 -8.67979 -18.5427 -8.25721 29.683 TIMING: 1210000 CPU: 3142.91, 0.00260284/step Wall: 3142.91, 0.00260284/step, 6.35526 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: 1210000 591.8907 1850.4573 1732.7331 108.4030 -213023.2879 18607.1131 0.0000 0.0000 34472.2483 -155660.4423 298.9612 -190132.6905 -155562.4478 298.6481 180.3854 213.1623 559131.1278 0.2240 0.2850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1210000 WRITING VELOCITIES TO RESTART FILE AT STEP 1210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1211000 141.737 68.6321 55.8716 68.6316 80.2227 -93.2948 55.8721 -93.2951 142.731 GPRESSURE: 1211000 160.966 67.7581 147.145 20.3095 116.345 -51.7829 54.8429 -200.812 205.519 PRESSAVG: 1211000 -34.8158 21.918 2.33353 21.918 47.016 -9.93327 2.33354 -9.9333 -18.7256 GPRESSAVG: 1211000 -35.0099 21.809 2.5617 22.2114 47.1017 -9.78324 2.1251 -9.98996 -18.7212 TIMING: 1211000 CPU: 3145.47, 0.00256256/step Wall: 3145.47, 0.00256256/step, 6.25621 hours remaining, 211.468750 MB of memory in use. ENERGY: 1211000 602.8655 1813.1281 1720.4703 103.0755 -212730.2442 18369.6765 0.0000 0.0000 34487.0330 -155633.9953 299.0894 -190121.0283 -155535.9317 298.3156 121.5638 160.9431 558415.6312 -2.1751 -2.2098 PRESSURE: 1212000 330.589 87.3302 24.7208 87.3295 -69.327 -178.779 24.7216 -178.78 -114.749 GPRESSURE: 1212000 366.222 44.9434 35.435 96.044 -9.6186 -249.054 -9.06148 -137.801 -109.829 PRESSAVG: 1212000 -23.2984 27.9726 1.48141 27.9726 38.3247 -2.79879 1.48144 -2.79879 2.42826 GPRESSAVG: 1212000 -23.4357 28.0297 1.62599 27.3912 38.5264 -3.28638 1.38899 -2.52618 2.3488 TIMING: 1212000 CPU: 3148.03, 0.00255529/step Wall: 3148.03, 0.00255529/step, 6.23774 hours remaining, 211.468750 MB of memory in use. ENERGY: 1212000 572.8618 1801.7357 1739.3681 94.4962 -212782.1485 18403.8272 0.0000 0.0000 34605.6415 -155564.2180 300.1181 -190169.8595 -155476.6595 298.7918 48.8378 82.2582 560946.0701 5.8182 5.8132 LDB: ============= START OF LOAD BALANCING ============== 3152.06 LDB: ============== END OF LOAD BALANCING =============== 3152.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3152.06 LDB: ============= START OF LOAD BALANCING ============== 3152.32 LDB: Largest compute 5795 load 0.024326 is 20.5% of average load 0.118916 LDB: Average compute 0.001354 is 1.1% of average load 0.118916 LDB: TIME 3152.32 LOAD: AVG 0.118916 MAX 0.160382 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.344 MB LDB: TIME 3152.32 LOAD: AVG 0.118916 MAX 0.160382 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 3152.32 LOAD: AVG 0.118916 MAX 0.160382 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: ============== END OF LOAD BALANCING =============== 3152.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3152.33 PRESSURE: 1213000 -283.034 -27.218 127.305 -27.2176 94.263 -84.0059 127.305 -84.0067 -157.725 GPRESSURE: 1213000 -202.747 39.0544 93.9291 -126.169 60.7474 -53.2182 87.8472 -150.327 -117.677 PRESSAVG: 1213000 -1.01422 0.953145 -21.5877 0.953168 26.926 -52.6454 -21.5877 -52.6454 -44.1635 GPRESSAVG: 1213000 -0.630312 1.35535 -21.1912 0.795091 26.5956 -52.3942 -22.0255 -52.8441 -44.2703 TIMING: 1213000 CPU: 3150.6, 0.00256996/step Wall: 3150.6, 0.00256996/step, 6.27284 hours remaining, 212.363281 MB of memory in use. ENERGY: 1213000 612.8574 1761.6013 1741.1270 88.5845 -212360.5020 18118.0897 0.0000 0.0000 34513.9001 -155524.3420 299.3224 -190038.2421 -155425.5283 298.5377 -115.4988 -86.5588 562350.1218 -6.0839 -6.1017 PRESSURE: 1214000 -163.024 -24.7987 2.30587 -24.7979 -123.693 103.541 2.30536 103.542 -47.2924 GPRESSURE: 1214000 -192.009 18.3438 0.674902 -74.8833 -37.8148 132.887 -33.8141 37.7027 -12.3347 PRESSAVG: 1214000 -13.1822 38.4197 -9.29871 38.4198 24.5297 7.75714 -9.29872 7.75716 -17.9305 GPRESSAVG: 1214000 -13.2686 37.7093 -9.91354 38.8473 24.4255 7.57472 -9.00148 8.14222 -18.0259 TIMING: 1214000 CPU: 3153.16, 0.00256041/step Wall: 3153.16, 0.00256041/step, 6.24882 hours remaining, 212.562500 MB of memory in use. ENERGY: 1214000 606.2220 1800.1642 1744.4552 112.4214 -212048.4913 17981.3772 0.0000 0.0000 34598.1766 -155205.6747 300.0533 -189803.8513 -155120.5519 299.2210 -111.3367 -80.7196 562417.0094 -2.1943 -2.2896 PRESSURE: 1215000 -103.635 -10.9984 99.714 -10.9993 40.3698 -114.055 99.7127 -114.055 7.89727 GPRESSURE: 1215000 -54.419 -77.5419 49.6453 -18.1032 75.4726 -190.954 24.1071 -140.665 15.4574 PRESSAVG: 1215000 5.03366 -6.27354 1.76405 -6.27359 -1.40653 -11.9998 1.76409 -11.9999 2.24463 GPRESSAVG: 1215000 4.95121 -6.37427 2.01338 -6.05702 -1.46194 -11.9482 1.83599 -12.1617 2.39966 TIMING: 1215000 CPU: 3155.71, 0.00255817/step Wall: 3155.71, 0.00255817/step, 6.24264 hours remaining, 212.562500 MB of memory in use. ENERGY: 1215000 631.6756 1772.6336 1745.4591 104.5628 -212282.6100 18312.2447 0.0000 0.0000 34606.2049 -155109.8292 300.1230 -189716.0341 -155023.7478 299.3734 -18.4561 12.1703 564197.1657 1.9573 1.9630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1215000 WRITING COORDINATES TO DCD FILE MD.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 -200.11 152.61 -281.83 152.61 241.535 -60.0749 -281.829 -60.0745 -163.369 GPRESSURE: 1216000 -177.894 153.961 -239.788 130.696 262.089 67.0615 -304.939 -110.661 -108.404 PRESSAVG: 1216000 -18.4997 4.66135 -26.9203 4.66136 36.8326 -35.5955 -26.9203 -35.5954 -17.9945 GPRESSAVG: 1216000 -18.2018 5.01126 -27 4.41144 37.0047 -35.4687 -27.398 -35.7903 -18.1515 TIMING: 1216000 CPU: 3158.41, 0.00269768/step Wall: 3158.41, 0.00269768/step, 6.58234 hours remaining, 212.562500 MB of memory in use. ENERGY: 1216000 614.4224 1774.0744 1769.3185 109.6490 -212298.3955 18120.6547 0.0000 0.0000 34746.5703 -155163.7062 301.3403 -189910.2765 -155059.9036 299.8541 -40.6481 -8.0697 561913.4684 0.1128 0.2172 LDB: ============= START OF LOAD BALANCING ============== 3162.45 LDB: ============== END OF LOAD BALANCING =============== 3162.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3162.45 LDB: ============= START OF LOAD BALANCING ============== 3162.71 LDB: Largest compute 5795 load 0.022536 is 18.9% of average load 0.119024 LDB: Average compute 0.001354 is 1.1% of average load 0.119024 LDB: TIME 3162.71 LOAD: AVG 0.119024 MAX 0.160893 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.918 MB LDB: TIME 3162.71 LOAD: AVG 0.119024 MAX 0.160893 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.922 MB LDB: TIME 3162.71 LOAD: AVG 0.119024 MAX 0.160893 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.922 MB LDB: ============== END OF LOAD BALANCING =============== 3162.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3162.72 PRESSURE: 1217000 38.8947 65.7415 22.8873 65.742 -154.18 85.883 22.8864 85.8836 -63.1016 GPRESSURE: 1217000 62.9187 29.4247 13.6918 156.792 -93.0259 166.615 21.8582 -2.86426 -58.5679 PRESSAVG: 1217000 14.4024 4.81498 -27.7993 4.81498 -14.3582 -25.1121 -27.7993 -25.112 -10.6117 GPRESSAVG: 1217000 14.4403 5.17036 -27.5154 4.86591 -14.3106 -24.8341 -27.5887 -25.0874 -10.5654 TIMING: 1217000 CPU: 3160.99, 0.00257858/step Wall: 3160.99, 0.00257858/step, 6.29101 hours remaining, 212.058594 MB of memory in use. ENERGY: 1217000 618.5937 1783.2499 1717.9201 93.4480 -211574.2640 17952.1193 0.0000 0.0000 34438.1380 -154970.7950 298.6654 -189408.9330 -154887.2875 299.6975 -59.4623 -29.5584 561424.7644 -3.5225 -3.4786 PRESSURE: 1218000 -54.8707 -136.762 -202.535 -136.762 -40.6735 85.4006 -202.534 85.4017 -259.278 GPRESSURE: 1218000 -67.1811 -139.575 -130.315 -108.261 41.12 108.194 -121.099 51.6186 -236.092 PRESSAVG: 1218000 25.6907 5.76161 -12.8544 5.76159 2.26996 4.76096 -12.8544 4.76096 -5.56809 GPRESSAVG: 1218000 25.4183 5.45639 -13.2708 5.96988 2.41722 4.40992 -12.7118 4.93247 -5.50106 TIMING: 1218000 CPU: 3163.55, 0.00256196/step Wall: 3163.55, 0.00256196/step, 6.24976 hours remaining, 212.257812 MB of memory in use. ENERGY: 1218000 588.4994 1784.9736 1743.9105 105.5138 -211748.9035 17927.6661 0.0000 0.0000 34470.6322 -155127.7079 298.9472 -189598.3401 -155038.1788 300.2292 -118.2740 -87.3842 562316.8413 7.4642 7.4448 PRESSURE: 1219000 67.8667 -100.02 104.657 -100.019 78.896 184.683 104.657 184.681 367.71 GPRESSURE: 1219000 128.27 -92.7 85.4536 -121.756 54.3869 161.429 63.8722 144.341 414.31 PRESSAVG: 1219000 -20.7746 -2.1418 3.01796 -2.14182 21.8629 2.64321 3.01796 2.64323 11.1318 GPRESSAVG: 1219000 -20.7282 -2.26469 2.97556 -2.15142 21.4285 2.87484 3.48174 2.2991 11.5281 TIMING: 1219000 CPU: 3166.12, 0.00256341/step Wall: 3166.12, 0.00256341/step, 6.25258 hours remaining, 212.257812 MB of memory in use. ENERGY: 1219000 623.5955 1813.6099 1735.5808 108.8594 -212380.8034 18593.4395 0.0000 0.0000 34512.8060 -154992.9123 299.3130 -189505.7184 -154900.5122 300.1733 171.4910 198.9889 562712.4864 4.0734 4.0761 PRESSURE: 1220000 -102.489 25.4871 28.2121 25.487 -4.51441 4.06244 28.2115 4.06191 250.507 GPRESSURE: 1220000 -57.6956 51.806 -70.531 30.6217 53.9197 -23.6842 59.1579 131.958 247.773 PRESSAVG: 1220000 -21.4654 -3.00916 8.04734 -3.00916 20.7725 12.9779 8.04735 12.9779 -6.8457 GPRESSAVG: 1220000 -21.4109 -2.75758 8.03706 -3.32823 21.0653 12.3248 7.6258 13.2304 -7.07082 TIMING: 1220000 CPU: 3168.68, 0.00256447/step Wall: 3168.68, 0.00256447/step, 6.25445 hours remaining, 212.257812 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: 1220000 619.2684 1824.2248 1728.2147 113.2123 -212493.7033 18300.8050 0.0000 0.0000 34564.7890 -155343.1891 299.7638 -189907.9781 -155247.7924 299.3818 47.8347 81.3322 560254.8394 -2.5129 -2.4721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1220000 WRITING COORDINATES TO DCD FILE MD.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 ============== 3172.74 LDB: ============== END OF LOAD BALANCING =============== 3172.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3172.74 LDB: ============= START OF LOAD BALANCING ============== 3172.99 LDB: Largest compute 5795 load 0.022475 is 18.9% of average load 0.119045 LDB: Average compute 0.001358 is 1.1% of average load 0.119045 LDB: TIME 3173 LOAD: AVG 0.119045 MAX 0.160801 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 3173 LOAD: AVG 0.119045 MAX 0.160801 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 3173 LOAD: AVG 0.119045 MAX 0.160801 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 3173 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3173.01 PRESSURE: 1221000 -113.382 64.3798 243.411 64.3797 -171.213 -60.7019 243.411 -60.6995 -42.9479 GPRESSURE: 1221000 -76.0346 77.4169 225.59 29.9095 -152.196 -32.5423 297.6 -86.4686 15.2372 PRESSAVG: 1221000 25.5613 -10.955 10.7505 -10.955 -16.2855 -5.76382 10.7506 -5.76381 8.26785 GPRESSAVG: 1221000 25.3524 -11.1457 11.6439 -11.367 -16.3166 -5.64497 10.7782 -5.9361 8.19301 TIMING: 1221000 CPU: 3171.27, 0.00259373/step Wall: 3171.27, 0.00259373/step, 6.3251 hours remaining, 211.863281 MB of memory in use. ENERGY: 1221000 600.5234 1757.2061 1737.9157 102.1869 -212222.1227 18078.8256 0.0000 0.0000 34457.2298 -155488.2351 298.8310 -189945.4649 -155394.1866 299.0439 -109.1809 -70.9980 562270.9401 5.8479 5.7429 PRESSURE: 1222000 -54.3475 31.6117 -122.545 31.6124 -72.9923 33.0912 -122.546 33.0914 -267.239 GPRESSURE: 1222000 -20.0209 -10.0334 -137.768 55.4986 -91.4055 78.5162 -118.515 93.1959 -178.472 PRESSAVG: 1222000 22.7557 -6.92365 -8.64021 -6.92367 -21.4399 -17.169 -8.64022 -17.1689 -7.87819 GPRESSAVG: 1222000 22.6847 -6.82203 -8.82179 -6.46244 -21.4228 -17.4483 -8.30541 -17.1265 -7.96306 TIMING: 1222000 CPU: 3173.84, 0.0025618/step Wall: 3173.84, 0.0025618/step, 6.24653 hours remaining, 211.863281 MB of memory in use. ENERGY: 1222000 591.7589 1795.2279 1742.1395 132.5643 -212443.2917 18266.6661 0.0000 0.0000 34597.7173 -155317.2177 300.0493 -189914.9350 -155218.9489 298.5397 -131.5263 -96.6327 562312.2251 -2.1875 -2.2337 PRESSURE: 1223000 30.7081 -14.6006 137.044 -14.6018 -338.737 -78.9467 137.044 -78.9465 101.728 GPRESSURE: 1223000 36.9401 -79.1674 73.1176 56.4045 -271.459 -170.195 131.432 7.06901 122.938 PRESSAVG: 1223000 6.05141 -13.023 3.43479 -13.0231 6.70769 11.2412 3.43476 11.2413 8.77464 GPRESSAVG: 1223000 6.08156 -13.0563 3.62608 -13.0368 6.80466 11.9641 2.67695 11.2109 8.64824 TIMING: 1223000 CPU: 3176.4, 0.00255944/step Wall: 3176.4, 0.00255944/step, 6.24006 hours remaining, 211.863281 MB of memory in use. ENERGY: 1223000 590.6109 1820.5263 1741.4373 105.3389 -212456.0208 18389.6487 0.0000 0.0000 34486.0807 -155322.3780 299.0812 -189808.4587 -155237.5385 298.4782 -68.7671 -37.1937 563660.3615 7.1779 7.1782 PRESSURE: 1224000 247.131 123.239 -56.5342 123.239 22.877 -62.2912 -56.5341 -62.2914 58.3492 GPRESSURE: 1224000 292.467 208.28 -35.0709 76.4392 54.2713 -41.7092 -151.573 -101.722 79.0601 PRESSAVG: 1224000 -8.70126 14.4438 19.9308 14.4438 1.0697 18.0613 19.9309 18.0613 9.59248 GPRESSAVG: 1224000 -8.44582 14.076 19.797 14.35 0.741465 17.361 20.4469 18.0136 9.67934 TIMING: 1224000 CPU: 3178.96, 0.00255924/step Wall: 3178.96, 0.00255924/step, 6.23886 hours remaining, 211.863281 MB of memory in use. ENERGY: 1224000 569.1351 1784.4865 1721.4546 108.9889 -212745.6795 18508.7678 0.0000 0.0000 34470.0523 -155582.7943 298.9422 -190052.8466 -155485.0707 298.8776 109.4525 141.9328 561758.7756 0.6536 0.6583 LDB: ============= START OF LOAD BALANCING ============== 3182.99 LDB: ============== END OF LOAD BALANCING =============== 3182.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3182.99 LDB: ============= START OF LOAD BALANCING ============== 3183.25 LDB: Largest compute 5795 load 0.024443 is 20.5% of average load 0.118986 LDB: Average compute 0.001352 is 1.1% of average load 0.118986 LDB: TIME 3183.25 LOAD: AVG 0.118986 MAX 0.162628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.539 MB LDB: TIME 3183.25 LOAD: AVG 0.118986 MAX 0.162628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: TIME 3183.25 LOAD: AVG 0.118986 MAX 0.162628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: ============== END OF LOAD BALANCING =============== 3183.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3183.26 PRESSURE: 1225000 9.07567 -125.135 17.9 -125.136 -169.297 -65.4083 17.8994 -65.4081 237.784 GPRESSURE: 1225000 27.7051 -97.7881 3.64989 -127.647 -126.318 -95.8176 105.898 11.0545 262.066 PRESSAVG: 1225000 9.03562 45.8564 3.89574 45.8564 -15.414 -45.4125 3.89575 -45.4126 18.9299 GPRESSAVG: 1225000 8.93843 45.9011 3.40019 45.5511 -15.2175 -44.9041 4.30028 -45.5301 18.6419 TIMING: 1225000 CPU: 3181.53, 0.00257837/step Wall: 3181.53, 0.00257837/step, 6.28478 hours remaining, 210.515625 MB of memory in use. ENERGY: 1225000 584.8589 1759.5802 1716.2275 107.4264 -212171.2507 18185.4160 0.0000 0.0000 34720.5054 -155097.2364 301.1142 -189817.7418 -154998.6744 299.5969 25.8540 54.4847 562700.7066 4.1838 4.1209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1225000 WRITING COORDINATES TO DCD FILE MD.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 -141.631 41.8136 -60.1964 41.8141 72.0201 -100.758 -60.1961 -100.757 267.482 GPRESSURE: 1226000 -56.3718 14.9042 -65.7645 46.7883 96.8801 -67.753 -54.9165 -86.3049 264.136 PRESSAVG: 1226000 5.90604 25.6728 10.1325 25.6728 -16.8159 4.9616 10.1325 4.96166 -3.01293 GPRESSAVG: 1226000 5.86933 25.768 10.908 26.0221 -16.9839 4.90755 9.66914 4.52067 -2.69729 TIMING: 1226000 CPU: 3184.18, 0.00265014/step Wall: 3184.18, 0.00265014/step, 6.45898 hours remaining, 210.515625 MB of memory in use. ENERGY: 1226000 593.2172 1811.2286 1742.2485 109.7094 -212723.9224 18466.1785 0.0000 0.0000 34506.7158 -155494.6244 299.2601 -190001.3402 -155392.4581 299.8284 65.9572 101.5480 561586.8894 -4.6409 -4.6040 PRESSURE: 1227000 62.5388 -62.9258 -68.4223 -62.9264 373.771 202.211 -68.4218 202.209 172.33 GPRESSURE: 1227000 139.268 -83.8356 -20.7447 -35.2786 364.456 207.423 -105.02 185.621 205.871 PRESSAVG: 1227000 3.89132 2.84038 -30.3646 2.84039 -12.5668 0.695772 -30.3646 0.695768 14.2912 GPRESSAVG: 1227000 3.89711 2.42181 -30.6858 2.97231 -12.5714 0.768961 -29.825 0.952942 14.2283 TIMING: 1227000 CPU: 3186.75, 0.00256142/step Wall: 3186.75, 0.00256142/step, 6.24204 hours remaining, 210.515625 MB of memory in use. ENERGY: 1227000 641.1079 1748.2199 1740.2514 105.2959 -212803.7301 18651.7110 0.0000 0.0000 34440.7978 -155476.3461 298.6885 -189917.1440 -155386.0703 299.1882 202.8798 236.5315 559882.5375 1.8719 1.8513 PRESSURE: 1228000 191.809 49.3185 -97.2716 49.3186 -88.4363 -62.5459 -97.2703 -62.5461 167.073 GPRESSURE: 1228000 227.526 4.97947 -63.8247 169.699 -72.4236 -39.6793 -144.363 -60.0748 218.165 PRESSAVG: 1228000 -14.7754 34.4319 9.0493 34.4319 22.0918 9.55401 9.04931 9.55404 -15.7825 GPRESSAVG: 1228000 -15.0634 34.8851 9.23433 34.184 22.0477 9.86497 8.77318 9.56974 -15.4741 TIMING: 1228000 CPU: 3189.3, 0.00255638/step Wall: 3189.3, 0.00255638/step, 6.22906 hours remaining, 210.515625 MB of memory in use. ENERGY: 1228000 598.4135 1787.3101 1739.4975 96.4732 -212566.7699 18425.2743 0.0000 0.0000 34478.1221 -155441.6793 299.0122 -189919.8013 -155344.9684 298.5548 90.1486 124.4227 561720.3414 -2.8220 -2.8299 LDB: ============= START OF LOAD BALANCING ============== 3193.34 LDB: ============== END OF LOAD BALANCING =============== 3193.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3193.34 LDB: ============= START OF LOAD BALANCING ============== 3193.6 LDB: Largest compute 5795 load 0.022461 is 18.9% of average load 0.119007 LDB: Average compute 0.001349 is 1.1% of average load 0.119007 LDB: TIME 3193.6 LOAD: AVG 0.119007 MAX 0.16194 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.055 MB LDB: TIME 3193.6 LOAD: AVG 0.119007 MAX 0.16194 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.258 MB LDB: TIME 3193.6 LOAD: AVG 0.119007 MAX 0.16194 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3193.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3193.61 PRESSURE: 1229000 -122.048 -103.771 18.2588 -103.771 21.0194 -155.085 18.2592 -155.085 86.4053 GPRESSURE: 1229000 -100.999 -79.1986 45.6923 -125.315 68.7588 -144.662 -89.5609 -185.523 125.039 PRESSAVG: 1229000 1.65429 -13.7922 5.04786 -13.7922 -12.6136 -6.40243 5.04785 -6.40243 23.3592 GPRESSAVG: 1229000 1.90088 -13.9597 5.16536 -13.9114 -12.6915 -6.68451 5.65802 -6.21416 23.1588 TIMING: 1229000 CPU: 3191.88, 0.0025822/step Wall: 3191.88, 0.0025822/step, 6.29124 hours remaining, 211.015625 MB of memory in use. ENERGY: 1229000 582.6000 1751.7347 1766.4198 99.6348 -212730.4811 18405.5413 0.0000 0.0000 34682.0685 -155442.4821 300.7809 -190124.5506 -155349.3221 298.6742 -4.8745 30.9331 561093.6251 4.1333 4.1227 PRESSURE: 1230000 -118.422 134.771 -170.628 134.772 -209.32 134.898 -170.629 134.899 148.663 GPRESSURE: 1230000 -117.138 148.014 -80.3616 141.506 -135.959 126.887 -219.889 170.758 187.514 PRESSAVG: 1230000 -30.2409 -0.223131 -21.8524 -0.223155 26.0581 -27.7638 -21.8523 -27.7638 3.0657 GPRESSAVG: 1230000 -30.3068 -0.121181 -22.3293 0.298639 26.1311 -27.9433 -22.0805 -27.9524 3.14552 TIMING: 1230000 CPU: 3194.45, 0.00256605/step Wall: 3194.45, 0.00256605/step, 6.25118 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: 1230000 590.7840 1767.8247 1736.4243 97.1058 -212153.1381 18204.3427 0.0000 0.0000 34678.3646 -155078.2920 300.7488 -189756.6566 -154988.3129 299.1657 -59.6933 -21.8611 561073.0755 -0.3724 -0.3434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1230000 WRITING COORDINATES TO DCD FILE MD.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 -195.213 58.0083 160.436 58.0079 112.598 85.3679 160.435 85.3683 208.631 GPRESSURE: 1231000 -176.318 -1.17668 203.784 63.4747 129.211 114.565 169.45 38.0227 279.602 PRESSAVG: 1231000 15.905 8.31714 -22.3907 8.31716 -10.4292 -12.5451 -22.3907 -12.545 -15.4209 GPRESSAVG: 1231000 16.1998 8.72237 -21.6926 7.91358 -10.4583 -12.0759 -22.8464 -12.4424 -15.3732 TIMING: 1231000 CPU: 3197.05, 0.00260125/step Wall: 3197.05, 0.00260125/step, 6.33622 hours remaining, 211.214844 MB of memory in use. ENERGY: 1231000 590.8689 1817.6562 1744.2035 96.8585 -212610.1150 18455.5003 0.0000 0.0000 34655.7581 -155249.2694 300.5527 -189905.0274 -155160.7032 299.4024 42.0054 77.4983 562476.7727 -3.3150 -3.2106 PRESSURE: 1232000 30.062 -5.34791 -53.5642 -5.34663 -348.605 -133.327 -53.5651 -133.326 -104.117 GPRESSURE: 1232000 68.4648 -4.81811 -14.9207 -41.2639 -349.542 -153.772 -28.9279 -131.306 -55.4043 PRESSAVG: 1232000 -21.8925 4.04283 6.92689 4.04284 0.418458 6.43358 6.92686 6.43355 24.6876 GPRESSAVG: 1232000 -22.3449 4.0974 6.72058 3.98479 0.599917 6.40825 7.32848 6.39748 24.9453 TIMING: 1232000 CPU: 3199.61, 0.00255888/step Wall: 3199.61, 0.00255888/step, 6.2323 hours remaining, 211.214844 MB of memory in use. ENERGY: 1232000 599.7931 1786.2628 1734.1656 92.2089 -211823.3122 18004.0010 0.0000 0.0000 34443.2161 -155163.6647 298.7094 -189606.8808 -155061.6775 299.3277 -140.8866 -112.1604 562276.9180 1.0712 1.0668 LDB: ============= START OF LOAD BALANCING ============== 3203.64 LDB: ============== END OF LOAD BALANCING =============== 3203.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3203.65 LDB: ============= START OF LOAD BALANCING ============== 3203.9 LDB: Largest compute 5795 load 0.023301 is 19.6% of average load 0.118974 LDB: Average compute 0.001348 is 1.1% of average load 0.118974 LDB: TIME 3203.91 LOAD: AVG 0.118974 MAX 0.161082 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.559 MB LDB: TIME 3203.91 LOAD: AVG 0.118974 MAX 0.161082 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.766 MB LDB: TIME 3203.91 LOAD: AVG 0.118974 MAX 0.161082 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.766 MB LDB: ============== END OF LOAD BALANCING =============== 3203.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3203.91 PRESSURE: 1233000 -119.982 -34.5041 -56.6041 -34.5039 -201.798 -39.6976 -56.6048 -39.6978 -80.1668 GPRESSURE: 1233000 -108.429 47.0535 30.3555 -29.4065 -146.001 -21.3556 -114.382 -52.5404 -47.0012 PRESSAVG: 1233000 39.2556 -8.93391 -4.22659 -8.9339 -62.0658 -9.01121 -4.22659 -9.01121 30.3746 GPRESSAVG: 1233000 39.2869 -9.30981 -4.48042 -8.76322 -61.8745 -9.10243 -4.3013 -8.51501 30.1231 TIMING: 1233000 CPU: 3202.18, 0.00257404/step Wall: 3202.18, 0.00257404/step, 6.26851 hours remaining, 210.968750 MB of memory in use. ENERGY: 1233000 618.5070 1780.4065 1748.1081 109.8437 -212229.0640 17984.3043 0.0000 0.0000 34610.4147 -155377.4796 300.1595 -189987.8943 -155295.7633 299.4223 -133.9823 -100.4769 561465.4321 2.5215 2.5118 PRESSURE: 1234000 225.876 -127.627 13.4835 -127.627 118.022 62.099 13.4848 62.099 62.5212 GPRESSURE: 1234000 252.152 -150.5 24.7418 -104.889 211.859 34.107 38.415 105.44 30.9257 PRESSAVG: 1234000 14.0415 -3.52366 -1.67033 -3.52367 10.2648 12.6123 -1.67032 12.6123 -4.32619 GPRESSAVG: 1234000 13.9075 -3.51398 -1.29618 -3.8738 10.1849 12.7199 -1.61973 12.522 -4.35009 TIMING: 1234000 CPU: 3204.74, 0.00255866/step Wall: 3204.74, 0.00255866/step, 6.23033 hours remaining, 210.968750 MB of memory in use. ENERGY: 1234000 608.2925 1797.9137 1740.2391 94.1453 -212506.4362 18510.9711 0.0000 0.0000 34414.8167 -155340.0578 298.4631 -189754.8745 -155238.7062 299.3753 135.4731 164.9789 560726.7582 6.6600 6.5808 PRESSURE: 1235000 232.128 -0.774373 -77.953 -0.774626 169.582 -89.462 -77.9525 -89.461 -38.2495 GPRESSURE: 1235000 189.62 -100.435 -95.4437 123.708 273.515 -124.95 -46.6745 -17.9731 5.75413 PRESSAVG: 1235000 41.5559 -1.1621 -41.3551 -1.1621 20.9094 19.8669 -41.3551 19.8669 -36.9893 GPRESSAVG: 1235000 41.4413 -0.829295 -41.36 -0.844199 21.0141 19.808 -41.6082 19.7223 -36.9144 TIMING: 1235000 CPU: 3207.3, 0.00255821/step Wall: 3207.3, 0.00255821/step, 6.22854 hours remaining, 210.968750 MB of memory in use. ENERGY: 1235000 586.8007 1781.5312 1727.8254 107.3814 -212659.5230 18513.3862 0.0000 0.0000 34428.5550 -155514.0430 298.5823 -189942.5980 -155426.1797 298.9786 121.1535 156.2964 561672.6340 8.4920 8.5137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1235000 WRITING COORDINATES TO DCD FILE MD.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 -276.327 158.936 38.908 158.936 -209.727 16.6896 38.9065 16.6879 -141.633 GPRESSURE: 1236000 -224.091 95.1256 -29.0992 254.532 -209.698 63.1684 93.276 -12.6443 -91.1443 PRESSAVG: 1236000 5.79087 15.1713 1.52431 15.1713 13.5253 -1.18368 1.52429 -1.18368 0.0545444 GPRESSAVG: 1236000 6.13542 15.0975 1.47697 15.2061 13.3389 -1.02695 1.8162 -1.1277 -0.159112 TIMING: 1236000 CPU: 3209.94, 0.00263684/step Wall: 3209.94, 0.00263684/step, 6.41923 hours remaining, 210.968750 MB of memory in use. ENERGY: 1236000 631.5942 1822.6085 1737.5391 104.7138 -212191.6382 18028.1097 0.0000 0.0000 34657.0384 -155210.0345 300.5638 -189867.0729 -155116.0318 298.9833 -209.2291 -174.9776 563166.0322 6.4569 6.4384 LDB: ============= START OF LOAD BALANCING ============== 3213.97 LDB: ============== END OF LOAD BALANCING =============== 3213.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3213.97 LDB: ============= START OF LOAD BALANCING ============== 3214.23 LDB: Largest compute 5795 load 0.022832 is 19.2% of average load 0.119039 LDB: Average compute 0.001351 is 1.1% of average load 0.119039 LDB: TIME 3214.23 LOAD: AVG 0.119039 MAX 0.161333 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.828 MB LDB: TIME 3214.23 LOAD: AVG 0.119039 MAX 0.161333 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: TIME 3214.23 LOAD: AVG 0.119039 MAX 0.161333 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3214.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3214.24 PRESSURE: 1237000 110.889 13.3682 91.1487 13.3671 108.818 113.811 91.1482 113.81 -43.7911 GPRESSURE: 1237000 120.041 48.3123 34.1245 46.1586 158.439 135.99 57.083 62.5241 1.98773 PRESSAVG: 1237000 -4.47092 2.41074 -17.2977 2.41072 -29.3576 -0.682235 -17.2977 -0.682297 30.3239 GPRESSAVG: 1237000 -4.58968 2.14417 -17.1764 2.33018 -29.1165 -0.673798 -17.6288 -0.333451 30.1501 TIMING: 1237000 CPU: 3212.51, 0.00257562/step Wall: 3212.51, 0.00257562/step, 6.26948 hours remaining, 211.484375 MB of memory in use. ENERGY: 1237000 567.3801 1769.2680 1728.9605 108.1268 -212156.8344 18146.1953 0.0000 0.0000 34460.9664 -155375.9372 298.8634 -189836.9037 -155277.5669 299.6390 58.6385 93.4892 559632.8268 -1.1682 -1.1854 PRESSURE: 1238000 -266.762 112.36 33.2346 112.36 178.618 234.082 33.2344 234.083 -24.5193 GPRESSURE: 1238000 -228.989 75.9694 21.5434 17.9299 224.287 168.891 11.7942 234.344 -19.9653 PRESSAVG: 1238000 17.718 -23.4708 -12.2917 -23.4708 -16.7621 6.7181 -12.2917 6.7181 -8.51934 GPRESSAVG: 1238000 17.8553 -23.3444 -12.6025 -23.3094 -16.993 6.47264 -12.0137 6.0092 -8.31775 TIMING: 1238000 CPU: 3215.08, 0.00256404/step Wall: 3215.08, 0.00256404/step, 6.2406 hours remaining, 211.683594 MB of memory in use. ENERGY: 1238000 619.7580 1846.6460 1754.3249 102.2367 -212107.0734 18092.4996 0.0000 0.0000 34544.7881 -155146.8201 299.5903 -189691.6082 -155053.2819 299.4005 -37.5544 -8.2224 561241.9057 -2.5212 -2.4851 PRESSURE: 1239000 -114.954 69.3891 25.5904 69.3891 5.39772 49.3465 25.5904 49.3455 -141.087 GPRESSURE: 1239000 -100.271 -7.96283 -83.3529 100.662 15.4438 4.43286 72.0288 73.0265 -71.4132 PRESSAVG: 1239000 -7.19457 -8.96494 6.63696 -8.96495 4.99887 32.2625 6.63697 32.2625 -11.6558 GPRESSAVG: 1239000 -7.35689 -8.67589 6.48039 -8.86097 5.27899 32.5255 6.19812 32.381 -11.405 TIMING: 1239000 CPU: 3217.63, 0.00255551/step Wall: 3217.63, 0.00255551/step, 6.21911 hours remaining, 211.683594 MB of memory in use. ENERGY: 1239000 640.6834 1740.9681 1748.9356 97.1799 -211931.1278 18089.2842 0.0000 0.0000 34586.8467 -155027.2299 299.9551 -189614.0765 -154936.2919 299.7738 -83.5478 -52.0802 561667.7303 -4.6172 -4.4943 PRESSURE: 1240000 36.6669 -81.7326 17.9399 -81.7335 98.1381 -24.5485 17.9385 -24.5488 -253.987 GPRESSURE: 1240000 15.0603 -189.436 33.5057 -38.8842 123.182 50.3948 23.113 -43.7932 -168.037 PRESSAVG: 1240000 -21.8484 -2.27161 -17.0873 -2.27163 3.86504 -12.2131 -17.0874 -12.2131 34.1472 GPRESSAVG: 1240000 -21.5255 -2.29074 -16.3975 -2.36698 3.70858 -12.2159 -16.7249 -11.7211 33.7883 TIMING: 1240000 CPU: 3220.2, 0.00256669/step Wall: 3220.2, 0.00256669/step, 6.24562 hours remaining, 211.683594 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: 1240000 604.1879 1775.7458 1725.8141 98.5825 -212093.1716 18136.7103 0.0000 0.0000 34497.5869 -155254.5442 299.1810 -189752.1310 -155169.6469 299.6902 -39.7273 -9.9318 561963.2918 5.3880 5.3238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1240000 WRITING COORDINATES TO DCD FILE MD.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 ============== 3224.37 LDB: ============== END OF LOAD BALANCING =============== 3224.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3224.37 LDB: ============= START OF LOAD BALANCING ============== 3224.63 LDB: Largest compute 5795 load 0.021790 is 18.3% of average load 0.119012 LDB: Average compute 0.001346 is 1.1% of average load 0.119012 LDB: TIME 3224.63 LOAD: AVG 0.119012 MAX 0.16189 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.531 MB LDB: TIME 3224.63 LOAD: AVG 0.119012 MAX 0.16189 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: TIME 3224.63 LOAD: AVG 0.119012 MAX 0.16189 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: ============== END OF LOAD BALANCING =============== 3224.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3224.64 PRESSURE: 1241000 -281.717 80.239 128.112 80.2391 -156.067 -113.356 128.11 -113.357 -90.9943 GPRESSURE: 1241000 -238.913 29.9608 7.94455 85.318 -112.298 -58.4503 157.949 -43.5638 -80.7883 PRESSAVG: 1241000 23.5222 24.9025 -16.199 24.9025 -19.0683 4.21679 -16.199 4.21679 12.4604 GPRESSAVG: 1241000 23.5032 24.6739 -16.1681 24.972 -19.2397 4.18129 -16.7033 4.23246 12.4485 TIMING: 1241000 CPU: 3222.91, 0.00271376/step Wall: 3222.91, 0.00271376/step, 6.60272 hours remaining, 213.539062 MB of memory in use. ENERGY: 1241000 579.7864 1754.5574 1730.4001 110.7045 -212297.3802 18064.7750 0.0000 0.0000 34595.7121 -155461.4446 300.0320 -190057.1568 -155367.7574 298.8668 -176.2594 -143.9996 563495.6057 5.6381 5.5707 PRESSURE: 1242000 -138.617 82.1516 46.2814 82.1517 214.098 61.4867 46.2811 61.4866 -22.1517 GPRESSURE: 1242000 -39.5999 107.764 -3.39346 104.817 187.362 50.8456 120.036 73.1601 12.6055 PRESSAVG: 1242000 -6.16735 -20.5963 -13.033 -20.5963 15.4907 13.2799 -13.033 13.2799 -8.05246 GPRESSAVG: 1242000 -6.53365 -20.2555 -13.2114 -21.1137 15.6023 13.1397 -12.4205 13.4916 -7.88511 TIMING: 1242000 CPU: 3225.48, 0.00256714/step Wall: 3225.48, 0.00256714/step, 6.24529 hours remaining, 213.609375 MB of memory in use. ENERGY: 1242000 608.7817 1729.9966 1779.9765 105.0824 -212008.5175 18256.6885 0.0000 0.0000 34400.5083 -155127.4836 298.3390 -189527.9919 -155026.0397 298.9140 17.7763 53.4557 563572.5951 0.4236 0.3945 PRESSURE: 1243000 -129.511 193.545 5.70826 193.545 -26.6659 -47.359 5.70769 -47.3586 262.537 GPRESSURE: 1243000 -94.2025 189.955 38.7265 143.831 7.73216 -50.9876 57.8836 18.188 300.488 PRESSAVG: 1243000 6.35806 8.4498 -37.0361 8.4498 -14.8996 16.6121 -37.036 16.6121 26.253 GPRESSAVG: 1243000 6.37751 7.85882 -36.9668 8.70136 -15.1196 16.3124 -36.9987 16.4036 26.364 TIMING: 1243000 CPU: 3228.05, 0.00257074/step Wall: 3228.05, 0.00257074/step, 6.25332 hours remaining, 213.609375 MB of memory in use. ENERGY: 1243000 640.8035 1782.1038 1730.2819 98.0638 -212394.5284 18275.2049 0.0000 0.0000 34798.9061 -155069.1645 301.7942 -189868.0706 -154964.6907 299.6516 35.4536 71.3391 563260.2800 5.9038 5.8740 PRESSURE: 1244000 23.7373 112.658 104.303 112.659 54.9116 124.76 104.302 124.759 -129.186 GPRESSURE: 1244000 -31.2817 35.6514 19.8521 148.198 75.5458 134.595 131.665 82.4568 2.73264 PRESSAVG: 1244000 -7.33913 22.8637 -21.1788 22.8637 -14.1236 6.6496 -21.1788 6.64966 22.8475 GPRESSAVG: 1244000 -7.08901 23.3897 -21.1862 22.3825 -14.0092 6.90211 -21.2863 6.48204 22.7948 TIMING: 1244000 CPU: 3230.61, 0.00255621/step Wall: 3230.61, 0.00255621/step, 6.21727 hours remaining, 213.609375 MB of memory in use. ENERGY: 1244000 596.2757 1798.3498 1757.5605 102.2048 -212077.8422 18231.0307 0.0000 0.0000 34330.0711 -155262.3495 297.7282 -189592.4206 -155170.6591 299.1617 -16.8458 15.6656 561492.9914 0.4616 0.5655 LDB: ============= START OF LOAD BALANCING ============== 3234.64 LDB: ============== END OF LOAD BALANCING =============== 3234.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3234.64 LDB: ============= START OF LOAD BALANCING ============== 3234.9 LDB: Largest compute 5795 load 0.023471 is 19.7% of average load 0.118934 LDB: Average compute 0.001344 is 1.1% of average load 0.118934 LDB: TIME 3234.9 LOAD: AVG 0.118934 MAX 0.160972 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.516 MB LDB: TIME 3234.9 LOAD: AVG 0.118934 MAX 0.160972 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.52 MB LDB: TIME 3234.9 LOAD: AVG 0.118934 MAX 0.160972 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.52 MB LDB: ============== END OF LOAD BALANCING =============== 3234.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3234.91 PRESSURE: 1245000 127.843 76.5239 -43.7803 76.525 23.9055 -6.75989 -43.7799 -6.76081 176.843 GPRESSURE: 1245000 202.429 120.364 15.2259 18.2739 28.4527 -57.7315 -73.531 45.8293 197.527 PRESSAVG: 1245000 19.3218 16.7374 -0.979528 16.7374 8.56121 10.7046 -0.979547 10.7046 -13.7826 GPRESSAVG: 1245000 19.3693 16.8519 -0.559427 16.7957 8.35815 10.7305 -1.53132 10.7284 -13.6134 TIMING: 1245000 CPU: 3233.18, 0.00257026/step Wall: 3233.18, 0.00257026/step, 6.25073 hours remaining, 211.285156 MB of memory in use. ENERGY: 1245000 601.0140 1809.8807 1738.0173 97.5561 -212848.4904 18721.0204 0.0000 0.0000 34579.8352 -155301.1668 299.8943 -189881.0020 -155219.4396 299.1219 109.5304 142.8029 562666.4111 4.7001 4.7047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1245000 WRITING COORDINATES TO DCD FILE MD.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 -113.289 -141.535 51.6934 -141.535 -153.24 41.0542 51.6934 41.0523 -352.295 GPRESSURE: 1246000 -118.362 -25.9108 46.1826 -199.742 -128.537 37.3924 65.9962 22.242 -276.576 PRESSAVG: 1246000 34.78 24.0431 19.1764 24.0431 -11.2073 -10.7015 19.1764 -10.7015 -2.08618 GPRESSAVG: 1246000 34.6252 23.8095 19.0094 24.2384 -11.1088 -10.444 19.7581 -11.043 -1.86486 TIMING: 1246000 CPU: 3235.77, 0.00258847/step Wall: 3235.77, 0.00258847/step, 6.29429 hours remaining, 211.355469 MB of memory in use. ENERGY: 1246000 598.5612 1817.7859 1745.8479 107.6888 -212280.2503 17990.0144 0.0000 0.0000 34706.2901 -155314.0620 300.9909 -190020.3521 -155217.2291 298.8113 -206.2747 -174.4913 562497.4231 7.1622 7.2172 PRESSURE: 1247000 247.876 136.725 39.5225 136.724 25.4531 -37.8918 39.5227 -37.8916 -51.8791 GPRESSURE: 1247000 294.355 151.335 -4.39529 102.709 22.6599 23.7429 106.774 -72.5564 -7.4939 PRESSAVG: 1247000 19.0226 8.64765 -3.50661 8.64763 -38.1529 3.512 -3.50658 3.51205 14.2232 GPRESSAVG: 1247000 19.1786 8.54847 -3.75448 8.49491 -37.9117 3.3433 -3.21243 2.88565 13.982 TIMING: 1247000 CPU: 3238.32, 0.00255776/step Wall: 3238.32, 0.00255776/step, 6.2189 hours remaining, 211.355469 MB of memory in use. ENERGY: 1247000 601.0152 1787.9339 1762.2569 103.1718 -212313.9595 18310.6362 0.0000 0.0000 34211.1198 -155537.8258 296.6966 -189748.9456 -155444.9155 299.0769 73.8166 103.1737 559664.7265 -1.6357 -1.5837 PRESSURE: 1248000 59.3796 25.3105 -68.3462 25.3099 74.7607 97.728 -68.3465 97.7287 -39.4516 GPRESSURE: 1248000 55.9612 49.5771 -106.375 -72.7073 73.2751 117.151 -64.8132 126.306 55.6944 PRESSAVG: 1248000 3.75758 -0.395389 9.25971 -0.395371 9.05853 12.034 9.2597 12.0339 -8.47936 GPRESSAVG: 1248000 3.56889 -0.699337 9.56705 -0.0877482 8.80998 12.1921 8.30839 12.8094 -8.28052 TIMING: 1248000 CPU: 3240.88, 0.00255838/step Wall: 3240.88, 0.00255838/step, 6.21972 hours remaining, 211.355469 MB of memory in use. ENERGY: 1248000 563.5505 1829.2544 1770.2019 109.9131 -212449.4311 18213.7861 0.0000 0.0000 34756.6548 -155206.0702 301.4277 -189962.7250 -155112.9995 299.0415 31.5629 61.6436 559969.6699 1.4456 1.3661 LDB: ============= START OF LOAD BALANCING ============== 3244.91 LDB: ============== END OF LOAD BALANCING =============== 3244.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3244.92 LDB: ============= START OF LOAD BALANCING ============== 3245.17 LDB: Largest compute 5795 load 0.024663 is 20.7% of average load 0.118969 LDB: Average compute 0.001350 is 1.1% of average load 0.118969 LDB: TIME 3245.18 LOAD: AVG 0.118969 MAX 0.162699 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.285 MB LDB: TIME 3245.18 LOAD: AVG 0.118969 MAX 0.162699 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.285 MB LDB: TIME 3245.18 LOAD: AVG 0.118969 MAX 0.162699 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.285 MB LDB: ============== END OF LOAD BALANCING =============== 3245.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3245.18 PRESSURE: 1249000 -62.8342 4.41533 -4.60909 4.41464 -209.971 -14.9212 -4.60911 -14.9216 -270.724 GPRESSURE: 1249000 -64.567 -20.0798 -28.5348 34.1759 -166.734 -71.1491 11.514 32.4626 -216.043 PRESSAVG: 1249000 4.43659 7.2347 -26.6122 7.23468 -6.75729 -14.3684 -26.6121 -14.3684 17.114 GPRESSAVG: 1249000 4.46818 7.3198 -26.6094 6.92027 -6.63306 -14.9603 -26.007 -14.2661 16.769 TIMING: 1249000 CPU: 3243.45, 0.00256975/step Wall: 3243.45, 0.00256975/step, 6.24663 hours remaining, 210.316406 MB of memory in use. ENERGY: 1249000 614.4190 1779.7911 1770.7351 96.0348 -211734.5074 17763.0174 0.0000 0.0000 34620.2293 -155090.2806 300.2446 -189710.5099 -154993.9122 299.8749 -181.1763 -149.1147 560419.1429 4.9311 4.8680 WRITING COORDINATES TO DCD FILE MD.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: 1250000 -114.429 -135.784 -31.9274 -135.784 -194.347 129.978 -31.928 129.979 -159.167 GPRESSURE: 1250000 -80.5305 -96.4523 -6.40382 -105.08 -181.809 73.1424 -3.69087 97.6183 -110.471 PRESSAVG: 1250000 -23.6185 -0.402763 2.65536 -0.402759 17.7337 -25.2975 2.65534 -25.2975 3.92027 GPRESSAVG: 1250000 -23.7824 0.0720327 2.41671 0.0843612 17.7875 -25.126 2.47298 -25.4601 3.92679 TIMING: 1250000 CPU: 3246.04, 0.00258469/step Wall: 3246.04, 0.00258469/step, 6.28222 hours remaining, 210.316406 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: 1250000 588.3851 1801.2694 1720.9271 100.1911 -212271.2600 18056.8195 0.0000 0.0000 34651.3081 -155352.3598 300.5141 -190003.6679 -155258.8718 299.6913 -155.9809 -124.2701 561638.9794 -0.6548 -0.6894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250000 PRESSURE: 1251000 6.55475 221.556 -32.5495 221.556 -161.136 -104.78 -32.5487 -104.779 -175.707 GPRESSURE: 1251000 63.3098 135.22 -14.8888 153.805 -122.035 -62.0052 -16.3106 -19.9297 -168.175 PRESSAVG: 1251000 -11.6726 0.680923 18.9488 0.680944 6.91538 -4.51163 18.9488 -4.5117 3.63294 GPRESSAVG: 1251000 -11.7011 0.377217 19.3701 0.510352 7.05151 -4.13676 18.8064 -4.93032 3.78022 TIMING: 1251000 CPU: 3248.61, 0.00257224/step Wall: 3248.61, 0.00257224/step, 6.25125 hours remaining, 210.316406 MB of memory in use. ENERGY: 1251000 629.2339 1772.9873 1754.8773 107.6629 -212430.2473 18292.1930 0.0000 0.0000 34430.2547 -155443.0382 298.5970 -189873.2929 -155348.1181 299.2391 -110.0959 -75.6335 562058.3063 -0.3747 -0.2898 PRESSURE: 1252000 -82.3524 183.717 -11.3688 183.718 -121.849 36.8453 -11.3686 36.8455 -93.0034 GPRESSURE: 1252000 4.09031 195.644 54.2994 147.955 -173.23 56.5608 -31.973 30.9826 -26.1086 PRESSAVG: 1252000 -15.0314 -5.01459 -5.50769 -5.01459 15.0071 -11.8997 -5.50772 -11.8997 0.826257 GPRESSAVG: 1252000 -14.8795 -4.84149 -6.31679 -4.95421 14.9765 -12.0522 -4.701 -11.8536 0.424961 TIMING: 1252000 CPU: 3251.17, 0.0025623/step Wall: 3251.17, 0.0025623/step, 6.2264 hours remaining, 210.316406 MB of memory in use. ENERGY: 1252000 600.8507 1768.4811 1738.9909 92.3038 -212041.1120 17969.1331 0.0000 0.0000 34474.3556 -155396.9969 298.9795 -189871.3526 -155296.7508 299.1839 -99.0682 -65.0827 560651.4516 0.2673 0.1740 LDB: ============= START OF LOAD BALANCING ============== 3255.21 LDB: ============== END OF LOAD BALANCING =============== 3255.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3255.21 LDB: ============= START OF LOAD BALANCING ============== 3255.47 LDB: Largest compute 5795 load 0.023279 is 19.6% of average load 0.118985 LDB: Average compute 0.001348 is 1.1% of average load 0.118985 LDB: TIME 3255.47 LOAD: AVG 0.118985 MAX 0.162957 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.402 MB LDB: TIME 3255.47 LOAD: AVG 0.118985 MAX 0.162957 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.473 MB LDB: TIME 3255.47 LOAD: AVG 0.118985 MAX 0.162957 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.473 MB LDB: ============== END OF LOAD BALANCING =============== 3255.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3255.48 PRESSURE: 1253000 -60.6516 -173.257 67.987 -173.258 45.0955 3.92929 67.986 3.92725 235.258 GPRESSURE: 1253000 -13.4858 -271.272 99.4455 -24.3213 91.2805 -16.4681 40.8819 -92.6846 243.835 PRESSAVG: 1253000 -2.85852 -0.888813 8.15109 -0.888853 -22.6074 -11.7529 8.15109 -11.7529 25.3764 GPRESSAVG: 1253000 -2.7779 -1.43507 8.60909 -0.169297 -22.655 -12.2163 8.23691 -11.6613 25.2776 TIMING: 1253000 CPU: 3253.75, 0.00257914/step Wall: 3253.75, 0.00257914/step, 6.26661 hours remaining, 210.375000 MB of memory in use. ENERGY: 1253000 619.7938 1762.2605 1738.4454 108.2730 -212807.5573 18623.5342 0.0000 0.0000 34663.3190 -155291.9314 300.6183 -189955.2504 -155207.0752 299.1885 73.2341 107.2098 562317.3172 -0.0298 -0.0518 PRESSURE: 1254000 441.898 99.9868 186.123 99.9873 300.7 36.3783 186.123 36.3769 -30.3106 GPRESSURE: 1254000 490.708 71.4525 228.065 101.553 301.11 69.2706 113.341 -59.7993 6.75816 PRESSAVG: 1254000 -26.1797 20.4527 6.91577 20.4527 34.7489 11.7192 6.91576 11.7192 -17.4774 GPRESSAVG: 1254000 -26.3035 21.13 7.16173 19.7954 34.8431 12.109 6.56463 11.8525 -17.4736 TIMING: 1254000 CPU: 3256.31, 0.00256081/step Wall: 3256.31, 0.00256081/step, 6.22135 hours remaining, 210.375000 MB of memory in use. ENERGY: 1254000 597.3561 1761.6352 1739.6583 104.5942 -212673.2053 18725.9361 0.0000 0.0000 34574.3762 -155169.6492 299.8469 -189744.0255 -155081.4806 300.0515 237.4290 266.1921 562301.5399 -2.9694 -2.9780 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1255000 WRITING COORDINATES TO RESTART FILE AT STEP 1255000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1255000 246.213 90.612 30.1659 90.6124 342.483 55.6277 30.1654 55.6268 226.887 GPRESSURE: 1255000 267.821 95.2458 -16.8576 81.9661 392.805 59.1398 57.0365 29.6997 241.284 PRESSAVG: 1255000 11.3464 -22.3966 3.73164 -22.3965 4.04192 31.6651 3.73166 31.6651 -12.0055 GPRESSAVG: 1255000 11.4576 -22.5132 3.5945 -22.0779 3.99409 31.6727 3.9766 31.6798 -12.1915 TIMING: 1255000 CPU: 3258.96, 0.00265212/step Wall: 3258.96, 0.00265212/step, 6.44245 hours remaining, 210.375000 MB of memory in use. ENERGY: 1255000 596.7917 1798.1237 1718.5188 101.9142 -213296.8770 18769.6723 0.0000 0.0000 34870.6322 -155441.2241 302.4162 -190311.8563 -155348.8207 299.4291 271.8613 300.6367 560185.4112 1.1276 1.0867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1255000 WRITING VELOCITIES TO RESTART FILE AT STEP 1255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1256000 -228.711 -93.3218 134.144 -93.3224 -133.392 -2.40303 134.143 -2.40361 -139.015 GPRESSURE: 1256000 -187.943 -158.83 55.8122 -58.3398 -133.494 -12.2224 101.346 63.9776 -90.4931 PRESSAVG: 1256000 7.3984 -9.706 -22.5787 -9.706 10.1103 -34.5113 -22.5787 -34.5114 -1.78422 GPRESSAVG: 1256000 7.07527 -10.2546 -22.4065 -9.81432 9.92425 -34.6746 -22.9703 -34.727 -1.2603 TIMING: 1256000 CPU: 3261.54, 0.00257343/step Wall: 3261.54, 0.00257343/step, 6.25056 hours remaining, 210.375000 MB of memory in use. ENERGY: 1256000 618.4430 1774.0431 1718.0988 89.3580 -212085.0329 18047.2588 0.0000 0.0000 34682.5789 -155155.2522 300.7853 -189837.8311 -155063.8578 299.0682 -167.0391 -137.3099 561382.3947 5.2415 5.2464 LDB: ============= START OF LOAD BALANCING ============== 3265.57 LDB: ============== END OF LOAD BALANCING =============== 3265.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3265.57 LDB: ============= START OF LOAD BALANCING ============== 3265.83 LDB: Largest compute 5795 load 0.023109 is 19.4% of average load 0.118997 LDB: Average compute 0.001344 is 1.1% of average load 0.118997 LDB: TIME 3265.84 LOAD: AVG 0.118997 MAX 0.161894 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.953 MB LDB: TIME 3265.84 LOAD: AVG 0.118997 MAX 0.161894 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.953 MB LDB: TIME 3265.84 LOAD: AVG 0.118997 MAX 0.161894 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.953 MB LDB: ============== END OF LOAD BALANCING =============== 3265.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3265.84 PRESSURE: 1257000 -19.7794 72.2214 -51.6424 72.2223 168.463 68.271 -51.6434 68.2713 28.9828 GPRESSURE: 1257000 22.2147 91.4983 -51.0868 -37.6858 216.764 -2.65403 -0.898648 125.38 34.1235 PRESSAVG: 1257000 -12.9143 -8.94113 -6.64314 -8.94112 0.917579 -16.3343 -6.6431 -16.3344 15.2709 GPRESSAVG: 1257000 -12.6936 -8.90942 -6.17199 -9.17193 1.19947 -16.2337 -6.64401 -16.2612 15.0503 TIMING: 1257000 CPU: 3264.11, 0.00257715/step Wall: 3264.11, 0.00257715/step, 6.2589 hours remaining, 211.484375 MB of memory in use. ENERGY: 1257000 590.1125 1765.9048 1729.6836 99.8732 -212019.9785 18146.2028 0.0000 0.0000 34619.6125 -155068.5891 300.2392 -189688.2016 -154969.6520 299.9670 59.2220 91.0340 560038.6800 1.0914 1.1854 PRESSURE: 1258000 142.27 -123.568 204.998 -123.567 52.003 -12.8374 204.997 -12.837 157.945 GPRESSURE: 1258000 178.475 -84.4581 182.68 -63.547 57.0053 2.56169 193.548 -4.14437 209.512 PRESSAVG: 1258000 15.9284 -9.26365 1.93167 -9.26363 -16.981 6.6769 1.93168 6.67692 -0.689342 GPRESSAVG: 1258000 16.1638 -8.9915 1.20599 -9.13922 -17.351 6.67397 1.91168 6.42843 -0.722001 TIMING: 1258000 CPU: 3266.68, 0.00256487/step Wall: 3266.68, 0.00256487/step, 6.22836 hours remaining, 211.683594 MB of memory in use. ENERGY: 1258000 619.5439 1772.6586 1724.6150 98.4331 -212475.7542 18549.8087 0.0000 0.0000 34564.2925 -155146.4024 299.7595 -189710.6950 -155051.6865 299.4827 117.4061 148.3308 561950.8232 -0.5806 -0.6364 PRESSURE: 1259000 -356.87 -113.688 17.7446 -113.688 -283.927 -72.3844 17.7455 -72.3856 -352.926 GPRESSURE: 1259000 -367.597 -131.473 88.7135 -83.7611 -239.411 -14.0348 -12.8868 -188.598 -291.612 PRESSAVG: 1259000 5.55415 -2.71148 -5.1726 -2.71146 17.3121 -9.75278 -5.17258 -9.75279 -23.5631 GPRESSAVG: 1259000 5.43865 -3.00052 -4.59033 -2.69434 17.2474 -9.81733 -5.43089 -9.37547 -23.324 TIMING: 1259000 CPU: 3269.24, 0.00256322/step Wall: 3269.24, 0.00256322/step, 6.22363 hours remaining, 211.683594 MB of memory in use. ENERGY: 1259000 607.9848 1753.3499 1742.0129 97.0553 -211406.3981 17681.6368 0.0000 0.0000 34391.7616 -155132.5968 298.2632 -189524.3585 -155040.4079 299.6177 -331.2411 -299.5400 562373.6809 -0.2323 -0.2126 PRESSURE: 1260000 -49.0638 46.2637 92.728 46.2635 64.8377 -49.0217 92.7305 -49.0229 199.929 GPRESSURE: 1260000 4.24008 20.1177 113.321 17.4192 81.1181 -105.338 126.197 -27.5191 238.362 PRESSAVG: 1260000 10.0311 16.8514 -32.0345 16.8514 -7.48682 0.161141 -32.0345 0.161091 -7.10564 GPRESSAVG: 1260000 10.2148 16.7915 -32.2323 16.4991 -7.455 0.141361 -31.8436 0.38207 -7.14821 TIMING: 1260000 CPU: 3271.81, 0.00256411/step Wall: 3271.81, 0.00256411/step, 6.2251 hours remaining, 211.683594 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: 1260000 605.0301 1763.8381 1754.5861 103.8441 -212661.8076 18584.6633 0.0000 0.0000 34515.2390 -155334.6069 299.3341 -189849.8460 -155240.4030 299.6116 71.9008 107.9067 563607.0918 -1.5204 -1.4628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1260000 WRITING COORDINATES TO DCD FILE MD.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 ============== 3275.89 LDB: ============== END OF LOAD BALANCING =============== 3275.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3275.9 LDB: ============= START OF LOAD BALANCING ============== 3276.15 LDB: Largest compute 5795 load 0.023029 is 19.4% of average load 0.118999 LDB: Average compute 0.001347 is 1.1% of average load 0.118999 LDB: TIME 3276.16 LOAD: AVG 0.118999 MAX 0.160734 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 3276.16 LOAD: AVG 0.118999 MAX 0.160734 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: TIME 3276.16 LOAD: AVG 0.118999 MAX 0.160734 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: ============== END OF LOAD BALANCING =============== 3276.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3276.16 PRESSURE: 1261000 128.918 -87.3147 -108.683 -87.3155 6.46813 -117.06 -108.684 -117.06 74.3578 GPRESSURE: 1261000 163.245 -130.419 -169.475 -117.11 21.9614 -75.2826 -70.8048 -44.5131 106.784 PRESSAVG: 1261000 27.2282 -13.6469 -10.7291 -13.6469 -24.5143 31.6289 -10.7291 31.6289 -13.0091 GPRESSAVG: 1261000 27.1255 -13.7172 -10.8204 -13.0665 -24.3956 32.2259 -10.528 31.1047 -12.9742 TIMING: 1261000 CPU: 3274.44, 0.0026346/step Wall: 3274.44, 0.0026346/step, 6.39548 hours remaining, 210.972656 MB of memory in use. ENERGY: 1261000 606.6612 1729.6744 1732.5076 97.7626 -212421.1738 18413.5836 0.0000 0.0000 34630.5597 -155210.4247 300.3342 -189840.9844 -155113.7499 299.5233 69.9146 97.3298 562779.9055 -3.4317 -3.4148 PRESSURE: 1262000 46.5481 -37.0595 -3.72485 -37.0601 23.5507 36.6995 -3.72441 36.6991 57.3336 GPRESSURE: 1262000 69.182 59.4031 47.1837 -124.368 85.2782 43.6647 -38.5679 70.5691 70.0096 PRESSAVG: 1262000 31.3487 -33.4814 -14.5656 -33.4814 -25.1675 -11.8955 -14.5657 -11.8955 1.44184 GPRESSAVG: 1262000 31.349 -33.2025 -14.2885 -33.1353 -25.1256 -12.1816 -14.8756 -11.5814 1.35829 TIMING: 1262000 CPU: 3277, 0.00256315/step Wall: 3277, 0.00256315/step, 6.22133 hours remaining, 210.972656 MB of memory in use. ENERGY: 1262000 587.2258 1748.4984 1735.4962 109.0494 -212386.7962 18218.5910 0.0000 0.0000 34330.6156 -155657.3199 297.7329 -189987.9355 -155563.5958 299.5392 42.4775 74.8232 561968.3686 2.5410 2.5272 PRESSURE: 1263000 -136.655 -104.012 -218.501 -104.01 -209.694 0.417353 -218.5 0.417777 -64.2609 GPRESSURE: 1263000 -129.979 -83.6232 -183.719 -158.684 -140.804 26.8431 -161.877 -7.34436 -50.4473 PRESSAVG: 1263000 -33.0272 -50.0339 52.8725 -50.0338 21.3987 -15.0368 52.8725 -15.0368 14.2726 GPRESSAVG: 1263000 -33.16 -50.033 52.9492 -50.2928 21.1734 -15.0661 53.0189 -15.1735 14.4846 TIMING: 1263000 CPU: 3279.57, 0.00256945/step Wall: 3279.57, 0.00256945/step, 6.23591 hours remaining, 210.972656 MB of memory in use. ENERGY: 1263000 563.3678 1823.3105 1736.7397 95.8929 -212652.8820 17994.5424 0.0000 0.0000 34388.8897 -156050.1389 298.2383 -190439.0286 -155956.5191 298.0631 -136.8699 -107.0766 561921.2429 0.8813 0.8327 PRESSURE: 1264000 -52.5351 -23.2028 -3.12176 -23.2037 100.212 -97.0269 -3.12254 -97.0266 -51.1781 GPRESSURE: 1264000 -31.3326 63.3134 29.7007 -92.9912 106.017 -107.146 -28.2917 -43.0239 14.7016 PRESSAVG: 1264000 -18.7676 13.4744 17.7741 13.4744 12.9856 -11.8374 17.7741 -11.8374 1.75366 GPRESSAVG: 1264000 -18.5948 13.6897 17.5216 13.4996 13.1152 -12.175 17.732 -11.7147 1.57676 TIMING: 1264000 CPU: 3282.14, 0.00256295/step Wall: 3282.14, 0.00256295/step, 6.21942 hours remaining, 210.972656 MB of memory in use. ENERGY: 1264000 579.4728 1747.4384 1729.3962 105.4935 -212524.1168 18263.6096 0.0000 0.0000 34228.8988 -155869.8074 296.8508 -190098.7063 -155776.8281 297.3784 -1.1672 29.7953 560909.5649 -1.3428 -1.3010 LDB: ============= START OF LOAD BALANCING ============== 3286.17 LDB: ============== END OF LOAD BALANCING =============== 3286.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3286.17 LDB: ============= START OF LOAD BALANCING ============== 3286.43 LDB: Largest compute 5795 load 0.022375 is 18.8% of average load 0.118985 LDB: Average compute 0.001344 is 1.1% of average load 0.118985 LDB: TIME 3286.43 LOAD: AVG 0.118985 MAX 0.162537 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.027 MB LDB: TIME 3286.43 LOAD: AVG 0.118985 MAX 0.162537 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 3286.43 LOAD: AVG 0.118985 MAX 0.162537 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: ============== END OF LOAD BALANCING =============== 3286.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3286.44 WRITING COORDINATES TO DCD FILE MD.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: 1265000 104.281 96.705 -71.0674 96.7051 -147.703 -12.7232 -71.067 -12.7241 244.025 GPRESSURE: 1265000 117.534 30.472 -191.87 84.1086 -86.5961 -9.2579 -66.9498 33.0877 264.312 PRESSAVG: 1265000 22.2903 -6.50325 -29.9211 -6.50329 -12.6179 3.56642 -29.9211 3.56644 5.17364 GPRESSAVG: 1265000 22.251 -6.707 -29.5167 -6.48965 -12.8313 4.28013 -29.7418 2.95661 5.01515 TIMING: 1265000 CPU: 3284.74, 0.00259929/step Wall: 3284.74, 0.00259929/step, 6.3069 hours remaining, 210.003906 MB of memory in use. ENERGY: 1265000 606.1420 1754.4238 1745.0878 102.8242 -212764.9556 18554.7863 0.0000 0.0000 34403.0430 -155598.6486 298.3610 -190001.6916 -155501.6275 298.1724 66.8675 98.4167 561797.3555 4.9487 4.8116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1265000 PRESSURE: 1266000 -239.138 44.7334 80.9164 44.7337 -253.214 -2.61186 80.9157 -2.61225 -41.0377 GPRESSURE: 1266000 -159.889 35.9484 81.802 -2.76653 -162.123 75.5713 -2.61707 46.3001 -123.258 PRESSAVG: 1266000 2.71047 -2.27447 -15.9689 -2.27443 9.56234 14.1934 -15.9689 14.1933 -35.773 GPRESSAVG: 1266000 2.40337 -2.63789 -16.2013 -2.37623 9.71159 13.3552 -15.8238 14.8154 -35.5899 TIMING: 1266000 CPU: 3287.29, 0.00255779/step Wall: 3287.29, 0.00255779/step, 6.20549 hours remaining, 210.003906 MB of memory in use. ENERGY: 1266000 645.3238 1797.3544 1703.2093 99.1306 -212258.8824 18177.0773 0.0000 0.0000 34427.3459 -155409.4411 298.5718 -189836.7870 -155319.4673 298.6803 -177.7966 -148.4232 562919.8579 -7.8334 -7.8250 PRESSURE: 1267000 324.052 159.439 4.50907 159.44 -215.75 -73.7197 4.50903 -73.7187 54.0008 GPRESSURE: 1267000 304.611 138.679 -24.3569 143.507 -160.11 -45.857 45.7594 -115.021 112.146 PRESSAVG: 1267000 -2.84105 6.956 -26.0362 6.95603 -3.0798 9.24908 -26.0362 9.24902 -4.66569 GPRESSAVG: 1267000 -2.74188 7.07977 -26.5848 7.211 -3.06751 9.28323 -25.8831 8.96899 -4.82425 TIMING: 1267000 CPU: 3289.86, 0.00256249/step Wall: 3289.86, 0.00256249/step, 6.21617 hours remaining, 210.003906 MB of memory in use. ENERGY: 1267000 629.6343 1876.5311 1707.8651 93.5427 -212632.4816 18537.4131 0.0000 0.0000 34516.8838 -155270.6115 299.3483 -189787.4953 -155181.2953 299.0410 54.1010 85.5489 562516.7844 -3.5288 -3.5445 PRESSURE: 1268000 124.154 32.8019 -106.997 32.8027 198.739 -55.0811 -106.997 -55.0807 5.7888 GPRESSURE: 1268000 178.095 -16.2845 -124.595 -30.8753 264.53 -102.452 -56.1221 4.99192 -23.8748 PRESSAVG: 1268000 -2.76631 14.7032 8.39888 14.7032 12.6677 -11.664 8.3989 -11.664 -21.0259 GPRESSAVG: 1268000 -2.93714 14.6123 9.00839 14.8641 12.6343 -11.6967 8.36661 -11.3046 -20.8035 TIMING: 1268000 CPU: 3292.42, 0.00256225/step Wall: 3292.42, 0.00256225/step, 6.21488 hours remaining, 210.003906 MB of memory in use. ENERGY: 1268000 603.0770 1787.1477 1730.5678 104.3944 -212231.0201 18336.3586 0.0000 0.0000 34256.7133 -155412.7614 297.0920 -189669.4747 -155319.9733 299.1459 109.5607 139.5837 562793.8596 -3.7082 -3.7021 LDB: ============= START OF LOAD BALANCING ============== 3296.45 LDB: ============== END OF LOAD BALANCING =============== 3296.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3296.45 LDB: ============= START OF LOAD BALANCING ============== 3296.71 LDB: Largest compute 5795 load 0.021971 is 18.5% of average load 0.119015 LDB: Average compute 0.001347 is 1.1% of average load 0.119015 LDB: TIME 3296.71 LOAD: AVG 0.119015 MAX 0.161665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.371 MB LDB: TIME 3296.71 LOAD: AVG 0.119015 MAX 0.161665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.441 MB LDB: TIME 3296.71 LOAD: AVG 0.119015 MAX 0.161665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3296.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3296.72 PRESSURE: 1269000 72.8107 2.90778 28.0725 2.9086 248.862 130.098 28.0716 130.098 -80.8882 GPRESSURE: 1269000 119.463 -15.4931 42.8332 94.0861 298.874 68.2232 -24.2324 223.481 -65.1267 PRESSAVG: 1269000 16.4101 27.7073 8.37818 27.7073 -18.4181 -38.2097 8.37815 -38.2098 1.25521 GPRESSAVG: 1269000 16.2496 27.3931 8.21209 28.0839 -18.1581 -37.7923 8.46355 -38.4929 1.25972 TIMING: 1269000 CPU: 3294.99, 0.00257276/step Wall: 3294.99, 0.00257276/step, 6.23966 hours remaining, 211.023438 MB of memory in use. ENERGY: 1269000 598.1569 1832.0038 1723.1440 103.4668 -212392.5305 18296.4843 0.0000 0.0000 34336.5453 -155502.7295 297.7843 -189839.2748 -155411.4924 299.2162 80.2613 117.7368 560590.0794 -0.2510 -0.2163 WRITING COORDINATES TO DCD FILE MD.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: 1270000 -228.802 -12.4493 -10.7423 -12.4498 95.4886 69.9935 -10.7406 69.9941 229.208 GPRESSURE: 1270000 -210.56 -69.6361 -35.2291 36.8027 115.971 93.0702 -16.6894 63.2958 293.099 PRESSAVG: 1270000 -17.1958 13.4046 13.9312 13.4046 29.1032 2.90205 13.9311 2.90205 -8.31442 GPRESSAVG: 1270000 -17.2615 13.845 14.4739 12.666 29.1266 2.4545 13.7009 3.12827 -8.36879 TIMING: 1270000 CPU: 3297.64, 0.00264857/step Wall: 3297.64, 0.00264857/step, 6.42279 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: 1270000 611.3454 1776.0072 1717.3553 96.6898 -212248.8556 18066.5635 0.0000 0.0000 34534.6892 -155446.2052 299.5027 -189980.8944 -155352.0247 299.1100 31.9647 66.1700 560214.6707 1.1976 1.1655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1270000 PRESSURE: 1271000 -29.2926 36.3169 -40.3554 36.3168 10.5478 64.8712 -40.3551 64.8711 -3.6042 GPRESSURE: 1271000 -11.4529 45.2903 -22.6907 98.2653 102.016 12.1855 -34.8596 44.0415 -25.3814 PRESSAVG: 1271000 -16.9537 -3.74949 -23.4141 -3.74949 4.03738 -18.5251 -23.4141 -18.5251 13.3415 GPRESSAVG: 1271000 -16.8385 -3.8934 -23.9211 -3.8516 4.05515 -18.6359 -23.1302 -18.3911 13.4708 TIMING: 1271000 CPU: 3300.21, 0.00256809/step Wall: 3300.21, 0.00256809/step, 6.22689 hours remaining, 211.222656 MB of memory in use. ENERGY: 1271000 621.9919 1792.0339 1724.3112 98.3066 -212540.3300 18275.7823 0.0000 0.0000 34389.1694 -155638.7348 298.2407 -190027.9042 -155546.9632 298.4151 -7.4497 21.7272 561750.0911 0.1417 0.2291 PRESSURE: 1272000 -193.991 32.2846 -40.1522 32.2856 -28.8612 140.034 -40.1514 140.034 -49.6802 GPRESSURE: 1272000 -127.954 52.5087 22.4712 -3.72037 14.2389 76.8262 -124.752 150.675 -60.0098 PRESSAVG: 1272000 -19.0697 14.8456 -14.3454 14.8456 17.993 1.03905 -14.3454 1.03908 -13.872 GPRESSAVG: 1272000 -19.0276 14.8926 -14.4012 14.7052 17.9735 1.45485 -14.606 0.7551 -14.1357 TIMING: 1272000 CPU: 3302.77, 0.0025613/step Wall: 3302.77, 0.0025613/step, 6.20972 hours remaining, 211.222656 MB of memory in use. ENERGY: 1272000 582.5039 1740.5291 1722.5081 106.1594 -212145.5385 18072.9334 0.0000 0.0000 34357.6438 -155563.2609 297.9673 -189920.9046 -155470.2570 298.8107 -90.8439 -57.9084 562209.0165 -4.9829 -5.0633 LDB: ============= START OF LOAD BALANCING ============== 3306.81 LDB: ============== END OF LOAD BALANCING =============== 3306.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3306.81 LDB: ============= START OF LOAD BALANCING ============== 3307.07 LDB: Largest compute 5795 load 0.023435 is 19.7% of average load 0.119050 LDB: Average compute 0.001340 is 1.1% of average load 0.119050 LDB: TIME 3307.07 LOAD: AVG 0.11905 MAX 0.164269 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.793 MB LDB: TIME 3307.07 LOAD: AVG 0.11905 MAX 0.164269 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.992 MB LDB: TIME 3307.07 LOAD: AVG 0.11905 MAX 0.164269 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.992 MB LDB: ============== END OF LOAD BALANCING =============== 3307.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3307.08 PRESSURE: 1273000 63.0942 -167.825 -212.814 -167.825 -66.6667 -51.3333 -212.814 -51.3338 -123.685 GPRESSURE: 1273000 92.468 -196.08 -208.901 -67.4851 -40.3777 -13.9608 -98.0327 -101.682 -75.9074 PRESSAVG: 1273000 1.2927 38.1687 -36.8515 38.1687 35.5233 11.7175 -36.8515 11.7175 -44.9753 GPRESSAVG: 1273000 1.03656 38.6497 -37.1266 38.4 35.8003 11.8061 -36.308 11.809 -44.8957 TIMING: 1273000 CPU: 3305.35, 0.0025846/step Wall: 3305.35, 0.0025846/step, 6.26549 hours remaining, 211.281250 MB of memory in use. ENERGY: 1273000 622.0588 1738.5251 1734.9973 97.4309 -212287.3915 18275.1611 0.0000 0.0000 34370.9761 -155448.2422 298.0829 -189819.2183 -155360.2673 298.5892 -42.4192 -7.9390 561621.3672 -2.7198 -2.6863 PRESSURE: 1274000 7.21677 -27.9746 90.3693 -27.9748 213.466 -10.3321 90.3687 -10.3314 191.193 GPRESSURE: 1274000 53.4904 -43.9002 66.6078 -100.601 265.091 30.6977 92.7506 -6.07564 195.505 PRESSAVG: 1274000 13.0967 8.82529 -1.76737 8.82527 12.8984 18.7585 -1.7674 18.7585 -23.4533 GPRESSAVG: 1274000 13.4425 8.69111 -1.11475 8.66756 12.7843 18.8015 -2.44101 18.776 -23.7714 TIMING: 1274000 CPU: 3307.92, 0.00256858/step Wall: 3307.92, 0.00256858/step, 6.22596 hours remaining, 211.281250 MB of memory in use. ENERGY: 1274000 587.8059 1716.7542 1752.5465 110.6350 -212505.6813 18359.9305 0.0000 0.0000 34452.1255 -155525.8838 298.7867 -189978.0093 -155435.6847 298.4842 137.2921 171.3622 561441.2950 0.8473 0.8185 WRITING COORDINATES TO DCD FILE MD.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: 1275000 -102.675 75.3637 -216.579 75.3642 5.95123 57.2261 -216.577 57.2258 253.179 GPRESSURE: 1275000 -52.6674 109.25 -268.577 36.9037 19.7678 103.029 -138.078 129.375 288.923 PRESSAVG: 1275000 6.34107 8.51203 18.8694 8.51199 -27.69 -25.3829 18.8694 -25.383 23.4319 GPRESSAVG: 1275000 6.22601 8.10194 18.3674 8.99999 -27.9372 -25.5507 18.7711 -25.0953 23.7239 TIMING: 1275000 CPU: 3310.55, 0.00262709/step Wall: 3310.55, 0.00262709/step, 6.36704 hours remaining, 211.406250 MB of memory in use. ENERGY: 1275000 561.7096 1737.2612 1732.0945 91.0020 -211920.3708 18126.8572 0.0000 0.0000 34503.8851 -155167.5611 299.2356 -189671.4462 -155074.7221 298.9859 52.1516 85.3411 562689.6861 0.6943 0.6709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1275000 PRESSURE: 1276000 27.2352 -10.4118 -110.165 -10.4111 -134.221 86.0958 -110.165 86.0953 217.823 GPRESSURE: 1276000 132.318 -22.1161 -101.925 -13.9956 -114.457 -3.61704 -80.7821 137.062 212.862 PRESSAVG: 1276000 -12.6339 20.1565 -0.679165 20.1565 27.1612 -4.26289 -0.679122 -4.26287 -11.3593 GPRESSAVG: 1276000 -12.4014 20.3812 -0.81137 20.29 27.2544 -4.40948 0.111841 -4.33179 -11.6257 TIMING: 1276000 CPU: 3313.13, 0.00258334/step Wall: 3313.13, 0.00258334/step, 6.26028 hours remaining, 211.406250 MB of memory in use. ENERGY: 1276000 591.3589 1783.6558 1739.8225 105.5427 -212346.4401 18138.0939 0.0000 0.0000 34738.2840 -155249.6824 301.2684 -189987.9663 -155151.3759 299.5706 36.9459 76.9074 561286.2459 1.0560 1.0758 LDB: ============= START OF LOAD BALANCING ============== 3317.17 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3317.17 LDB: =============== DONE WITH MIGRATION ================ 3317.17 LDB: ============= START OF LOAD BALANCING ============== 3317.43 LDB: Largest compute 5795 load 0.023477 is 19.7% of average load 0.119040 LDB: Average compute 0.001350 is 1.1% of average load 0.119040 LDB: TIME 3317.43 LOAD: AVG 0.11904 MAX 0.162201 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.312 MB LDB: TIME 3317.43 LOAD: AVG 0.11904 MAX 0.162201 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.312 MB LDB: TIME 3317.43 LOAD: AVG 0.11904 MAX 0.162201 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3317.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3317.44 PRESSURE: 1277000 75.0945 -8.28165 -35.0898 -8.28239 -0.109639 83.1256 -35.0892 83.1259 139.048 GPRESSURE: 1277000 108.027 10.719 13.6919 26.5899 8.11303 54.0025 -27.6206 60.364 193.264 PRESSAVG: 1277000 1.37574 0.0780842 10.6077 0.0781013 -19.1049 -10.1365 10.6077 -10.1365 19.8462 GPRESSAVG: 1277000 1.27454 -0.259934 10.4373 0.256121 -19.2375 -10.1204 10.4078 -10.74 19.9754 TIMING: 1277000 CPU: 3315.72, 0.00258455/step Wall: 3315.72, 0.00258455/step, 6.26251 hours remaining, 210.632812 MB of memory in use. ENERGY: 1277000 560.8329 1764.2761 1729.8443 109.0093 -212100.9284 18311.5607 0.0000 0.0000 34398.3480 -155227.0571 298.3203 -189625.4051 -155138.5290 298.6608 71.3442 103.1345 561646.2067 0.7057 0.6708 PRESSURE: 1278000 -304.469 -12.9406 -60.9018 -12.9419 -115.314 0.800611 -60.9021 0.799083 187.648 GPRESSURE: 1278000 -259.898 -16.2195 -38.6453 -26.7416 -68.7042 47.7515 -41.0672 0.854865 190.144 PRESSAVG: 1278000 -25.2064 5.22473 26.6725 5.22473 -4.15109 -10.471 26.6726 -10.4711 23.2971 GPRESSAVG: 1278000 -25.2582 5.16169 26.4998 4.82701 -4.07359 -10.5302 26.8457 -10.1788 23.2222 TIMING: 1278000 CPU: 3318.28, 0.00256781/step Wall: 3318.28, 0.00256781/step, 6.22124 hours remaining, 210.632812 MB of memory in use. ENERGY: 1278000 599.0004 1792.3323 1748.9724 116.1481 -212269.0140 18155.9578 0.0000 0.0000 34582.4598 -155274.1431 299.9170 -189856.6030 -155188.6917 299.6963 -77.3783 -46.1527 561165.7853 -2.0201 -2.0365 PRESSURE: 1279000 -117.643 163.492 -71.8289 163.492 48.9623 4.38043 -71.8282 4.38209 -143.702 GPRESSURE: 1279000 -64.6845 82.3564 -85.4278 172.727 66.8186 13.9838 -30.3934 29.4715 -95.3138 PRESSAVG: 1279000 -4.89096 -20.3158 -3.15801 -20.3158 -20.0629 -8.23131 -3.15804 -8.23134 15.624 GPRESSAVG: 1279000 -4.72134 -20.1743 -3.02093 -20.0752 -20.1266 -8.23301 -3.41164 -8.00751 15.7173 TIMING: 1279000 CPU: 3320.85, 0.00256459/step Wall: 3320.85, 0.00256459/step, 6.21272 hours remaining, 210.632812 MB of memory in use. ENERGY: 1279000 590.2670 1788.3534 1741.1346 109.7491 -212531.6259 18328.5178 0.0000 0.0000 34323.0349 -155650.5690 297.6672 -189973.6039 -155566.9490 299.3284 -70.7942 -31.0599 562184.4150 -3.1100 -3.0435 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1280000 WRITING COORDINATES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1280000 186.465 77.0347 48.38 77.0355 -198.702 100.308 48.3797 100.309 142.55 GPRESSURE: 1280000 242.122 119.88 109.508 37.1775 -159.087 97.2481 26.6984 96.7537 152.539 PRESSAVG: 1280000 -11.3658 -3.96781 -31.7469 -3.96781 -11.8371 32.7587 -31.7469 32.7587 21.3783 GPRESSAVG: 1280000 -11.5417 -3.98598 -31.7549 -4.35776 -11.8582 32.4653 -31.4723 32.6981 21.4367 TIMING: 1280000 CPU: 3323.52, 0.00266743/step Wall: 3323.52, 0.00266743/step, 6.4611 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: 1280000 574.6022 1776.2285 1749.8335 97.1546 -212761.7210 18454.0603 0.0000 0.0000 34497.5973 -155612.2447 299.1811 -190109.8420 -155521.7781 298.5771 43.4380 78.5248 562328.8854 -0.6082 -0.6544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1280000 WRITING VELOCITIES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3327.56 LDB: ============== END OF LOAD BALANCING =============== 3327.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3327.57 LDB: ============= START OF LOAD BALANCING ============== 3327.83 LDB: Largest compute 5795 load 0.022754 is 19.1% of average load 0.118984 LDB: Average compute 0.001347 is 1.1% of average load 0.118984 LDB: TIME 3327.83 LOAD: AVG 0.118984 MAX 0.160643 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.785 MB LDB: TIME 3327.83 LOAD: AVG 0.118984 MAX 0.160643 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.785 MB LDB: TIME 3327.83 LOAD: AVG 0.118984 MAX 0.160643 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.785 MB LDB: ============== END OF LOAD BALANCING =============== 3327.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3327.84 PRESSURE: 1281000 -66.6459 57.8708 59.1218 57.8708 194.047 104.881 59.1228 104.883 91.8289 GPRESSURE: 1281000 -114.635 137.07 57.3988 58.288 288.007 127.901 119.941 108.24 145.536 PRESSAVG: 1281000 6.69214 -15.8338 -1.69993 -15.8338 13.8232 14.6171 -1.69996 14.617 -12.7523 GPRESSAVG: 1281000 6.66685 -15.6877 -1.7885 -15.2575 14.0647 14.8293 -1.9472 14.5912 -12.972 TIMING: 1281000 CPU: 3326.11, 0.00259472/step Wall: 3326.11, 0.00259472/step, 6.28426 hours remaining, 211.144531 MB of memory in use. ENERGY: 1281000 588.5568 1751.3649 1732.7688 99.5113 -212864.8729 18436.9076 0.0000 0.0000 34574.8949 -155680.8688 299.8514 -190255.7636 -155593.6167 298.1684 73.0767 106.3026 560592.9438 2.5877 2.5865 PRESSURE: 1282000 -98.5375 153.18 137.41 153.181 -206.701 -163.482 137.41 -163.481 -315.089 GPRESSURE: 1282000 -82.5525 156.75 125.432 226.165 -82.7834 -18.3943 116.533 -249.599 -346.175 PRESSAVG: 1282000 21.7564 -2.22355 16.9282 -2.22355 -3.43265 -3.98777 16.9282 -3.98774 -2.46875 GPRESSAVG: 1282000 21.8795 -2.47784 16.6716 -2.41298 -3.53367 -3.90527 17.0587 -4.19677 -2.37721 TIMING: 1282000 CPU: 3328.68, 0.00256591/step Wall: 3328.68, 0.00256591/step, 6.21378 hours remaining, 211.144531 MB of memory in use. ENERGY: 1282000 632.1890 1784.5680 1751.2754 99.1712 -212571.0986 18119.3740 0.0000 0.0000 34400.5181 -155784.0028 298.3391 -190184.5210 -155689.6496 297.8882 -206.7757 -170.5036 560764.2496 5.2850 5.3229 PRESSURE: 1283000 -298.64 -154.582 16.3988 -154.582 -37.332 70.5358 16.3987 70.5354 -33.3488 GPRESSURE: 1283000 -264.918 -143.878 0.270068 -188.106 36.4789 15.032 -8.54042 -1.88689 -42.1947 PRESSAVG: 1283000 -1.88901 -23.2937 -9.78873 -23.2937 17.508 -31.5804 -9.78872 -31.5804 -11.973 GPRESSAVG: 1283000 -1.80155 -23.4567 -9.35937 -23.1675 17.4863 -31.6657 -10.1693 -31.6252 -11.9303 TIMING: 1283000 CPU: 3331.24, 0.00256525/step Wall: 3331.24, 0.00256525/step, 6.21147 hours remaining, 211.144531 MB of memory in use. ENERGY: 1283000 650.1210 1811.3929 1730.2290 109.9790 -212359.9186 18166.1380 0.0000 0.0000 34288.0193 -155604.0396 297.3635 -189892.0589 -155509.3076 298.6000 -123.1068 -90.2114 561759.2530 1.2153 1.2515 PRESSURE: 1284000 285.809 -36.5453 2.76475 -36.5453 46.2956 126.558 2.76365 126.56 -90.4292 GPRESSURE: 1284000 276.504 -69.4293 67.5742 -31.5814 59.8211 189.32 -60.0903 73.6064 -3.79866 PRESSAVG: 1284000 -17.6984 -27.9761 18.2816 -27.976 10.3512 -7.38712 18.2816 -7.38718 11.6471 GPRESSAVG: 1284000 -17.941 -27.7446 18.4549 -28.0744 10.6033 -7.58416 17.8675 -7.43792 11.5658 TIMING: 1284000 CPU: 3333.8, 0.0025582/step Wall: 3333.8, 0.0025582/step, 6.19369 hours remaining, 211.144531 MB of memory in use. ENERGY: 1284000 639.4056 1808.5331 1728.6579 107.8131 -212776.8993 18553.3705 0.0000 0.0000 34587.2094 -155351.9097 299.9582 -189939.1191 -155267.0165 298.6098 80.5584 110.8423 561389.3601 1.4333 1.4094 LDB: ============= START OF LOAD BALANCING ============== 3337.84 LDB: ============== END OF LOAD BALANCING =============== 3337.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3337.84 LDB: ============= START OF LOAD BALANCING ============== 3338.1 LDB: Largest compute 5795 load 0.022409 is 18.8% of average load 0.118989 LDB: Average compute 0.001346 is 1.1% of average load 0.118989 LDB: TIME 3338.1 LOAD: AVG 0.118989 MAX 0.158982 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.027 MB LDB: TIME 3338.1 LOAD: AVG 0.118989 MAX 0.158982 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.031 MB LDB: TIME 3338.1 LOAD: AVG 0.118989 MAX 0.158982 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.031 MB LDB: ============== END OF LOAD BALANCING =============== 3338.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3338.11 PRESSURE: 1285000 20.4987 40.9067 -60.7431 40.9074 144.393 -98.694 -60.7441 -98.6939 -24.0132 GPRESSURE: 1285000 47.1769 -51.197 -106.279 108.555 117.211 -135.033 -13.7963 -112.148 73.5445 PRESSAVG: 1285000 19.5444 5.89134 12.6637 5.89132 6.50603 -14.9729 12.6638 -14.9729 -23.9296 GPRESSAVG: 1285000 19.9158 5.87765 12.6852 6.02435 6.15151 -14.8911 12.3542 -14.8696 -23.951 TIMING: 1285000 CPU: 3336.39, 0.00258529/step Wall: 3336.39, 0.00258529/step, 6.25855 hours remaining, 210.003906 MB of memory in use. ENERGY: 1285000 621.9263 1764.8843 1750.2348 107.5093 -212642.6896 18401.9405 0.0000 0.0000 34599.3413 -155396.8533 300.0634 -189996.1945 -155311.5009 299.0898 46.9595 79.3110 561681.7882 0.7070 0.7054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1285000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1285000 WRITING COORDINATES TO RESTART FILE AT STEP 1285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1286000 -164.191 -135.778 42.3439 -135.777 65.5631 122.194 42.3442 122.193 -38.1103 GPRESSURE: 1286000 -126.399 -122.898 7.64242 -108.006 104.166 108.056 68.9706 86.1656 -22.9541 PRESSAVG: 1286000 1.31249 14.069 -17.5775 14.0691 38.1901 7.43078 -17.5775 7.43078 -38.9408 GPRESSAVG: 1286000 1.35753 14.0483 -17.754 13.994 38.1541 7.21071 -17.0847 7.78942 -38.8865 TIMING: 1286000 CPU: 3339.02, 0.00263265/step Wall: 3339.02, 0.00263265/step, 6.37249 hours remaining, 210.003906 MB of memory in use. ENERGY: 1286000 575.3376 1774.6308 1730.1766 96.9210 -212288.7979 18300.8771 0.0000 0.0000 34526.3701 -155284.4847 299.4306 -189810.8548 -155189.8205 298.5270 -45.5795 -15.0622 563806.2991 0.1873 0.2083 PRESSURE: 1287000 11.2645 -16.444 108.09 -16.4437 171.711 -58.5932 108.09 -58.5928 52.0973 GPRESSURE: 1287000 69.5138 -7.15868 92.1083 -48.2067 171.655 -123.128 97.9167 11.0202 85.07 PRESSAVG: 1287000 18.3971 -4.43569 31.3659 -4.43572 -1.28417 -22.5699 31.3659 -22.5699 -16.4627 GPRESSAVG: 1287000 17.9398 -4.65713 31.1391 -4.21963 -1.21012 -22.2454 31.5577 -23.3484 -16.3702 TIMING: 1287000 CPU: 3341.59, 0.00257207/step Wall: 3341.59, 0.00257207/step, 6.22513 hours remaining, 210.003906 MB of memory in use. ENERGY: 1287000 633.8887 1792.0460 1745.3547 113.0193 -211993.8649 18344.3170 0.0000 0.0000 34517.6542 -154847.5849 299.3550 -189365.2391 -154759.2173 299.6091 78.3576 108.7461 561674.5583 0.2168 0.1198 PRESSURE: 1288000 45.7008 -34.0032 58.5618 -34.0026 -70.8251 145.175 58.562 145.176 152.749 GPRESSURE: 1288000 83.4955 -41.4219 66.169 -83.9729 -8.43357 134.905 44.187 119.354 150.622 PRESSAVG: 1288000 -16.8615 -5.29095 9.93801 -5.29094 -10.7626 -20.517 9.93802 -20.517 23.131 GPRESSAVG: 1288000 -16.5459 -5.22427 9.84936 -5.57708 -10.7741 -20.8867 9.8823 -20.3107 22.9741 TIMING: 1288000 CPU: 3344.17, 0.00257555/step Wall: 3344.17, 0.00257555/step, 6.23284 hours remaining, 210.003906 MB of memory in use. ENERGY: 1288000 565.7851 1791.8267 1749.9390 102.2506 -212297.0541 18309.7030 0.0000 0.0000 34578.8285 -155198.7213 299.8855 -189777.5498 -155099.8586 299.6992 42.5416 75.2280 562554.3154 -1.4977 -1.4486 LDB: ============= START OF LOAD BALANCING ============== 3348.2 LDB: ============== END OF LOAD BALANCING =============== 3348.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3348.21 LDB: ============= START OF LOAD BALANCING ============== 3348.46 LDB: Largest compute 5795 load 0.024450 is 20.5% of average load 0.119024 LDB: Average compute 0.001340 is 1.1% of average load 0.119024 LDB: TIME 3348.47 LOAD: AVG 0.119024 MAX 0.161754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.516 MB LDB: TIME 3348.47 LOAD: AVG 0.119024 MAX 0.161754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 3348.47 LOAD: AVG 0.119024 MAX 0.161754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: ============== END OF LOAD BALANCING =============== 3348.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3348.47 PRESSURE: 1289000 68.986 115.47 -66.164 115.469 29.5531 109.194 -66.1641 109.193 -130.524 GPRESSURE: 1289000 130.627 73.6357 6.05212 131.862 -8.5313 107.954 -104.296 86.5287 -58.8443 PRESSAVG: 1289000 19.1934 -22.3337 6.74692 -22.3337 -22.4352 -3.56887 6.74693 -3.56888 4.78153 GPRESSAVG: 1289000 19.1145 -22.218 6.74233 -22.2227 -22.4337 -3.58209 7.02451 -3.40152 4.84678 TIMING: 1289000 CPU: 3346.75, 0.00258316/step Wall: 3346.75, 0.00258316/step, 6.25054 hours remaining, 211.546875 MB of memory in use. ENERGY: 1289000 580.7591 1763.1174 1755.5264 104.9145 -212030.3322 18052.7222 0.0000 0.0000 34404.5977 -155368.6950 298.3745 -189773.2927 -155273.5559 298.9259 -10.6616 21.0837 562556.9666 0.5132 0.5092 WRITING COORDINATES TO DCD FILE MD.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: 1290000 61.236 59.3852 210.08 59.3855 -166.328 -68.4196 210.079 -68.4197 -245.876 GPRESSURE: 1290000 83.5002 19.5318 118.923 51.7477 -132.44 -78.0842 242.065 -36.8837 -203.142 PRESSAVG: 1290000 15.7023 12.0778 -4.02009 12.0778 -6.97793 18.2977 -4.02011 18.2977 8.87198 GPRESSAVG: 1290000 15.4748 11.9424 -4.19236 11.9336 -6.91706 18.3228 -4.19401 18.3637 8.88903 TIMING: 1290000 CPU: 3349.34, 0.00258727/step Wall: 3349.34, 0.00258727/step, 6.25976 hours remaining, 211.546875 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: 1290000 586.2604 1780.7541 1738.1991 89.5799 -212258.2122 18063.1553 0.0000 0.0000 34494.2921 -155505.9714 299.1524 -190000.2635 -155411.9133 299.1980 -116.9893 -84.0272 561133.6151 5.8654 5.8156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1290000 PRESSURE: 1291000 -60.5057 -111.322 -56.776 -111.321 -261.262 53.6877 -56.776 53.6877 74.9737 GPRESSURE: 1291000 12.0257 -39.926 -125.674 -174.425 -219.327 41.6955 -30.7581 81.2466 68.2027 PRESSAVG: 1291000 33.1982 11.0907 -4.25683 11.0907 -7.33089 -21.411 -4.25685 -21.411 0.283916 GPRESSAVG: 1291000 33.4007 11.6013 -3.95861 10.985 -7.17706 -21.2866 -4.43822 -21.6248 0.0247808 TIMING: 1291000 CPU: 3351.9, 0.00256758/step Wall: 3351.9, 0.00256758/step, 6.2114 hours remaining, 211.546875 MB of memory in use. ENERGY: 1291000 606.4106 1740.7554 1737.2774 88.7296 -212325.6735 18280.6602 0.0000 0.0000 34315.8759 -155555.9644 297.6051 -189871.8403 -155463.9992 298.8672 -82.2646 -46.3663 561583.3628 8.7171 8.7495 PRESSURE: 1292000 -56.3472 -190.692 -38.6417 -190.692 252.275 1.40435 -38.6418 1.40471 122.957 GPRESSURE: 1292000 -36.1238 -209.733 -37.4363 -186.086 276.957 115.034 -6.36787 -68.5838 173.186 PRESSAVG: 1292000 -30.1597 -0.188046 24.6586 -0.188033 14.7254 -15.1788 24.6586 -15.1787 10.4705 GPRESSAVG: 1292000 -30.3203 -0.683363 24.6133 0.306419 14.6151 -15.2078 24.9642 -15.4847 10.7658 TIMING: 1292000 CPU: 3354.47, 0.00256478/step Wall: 3354.47, 0.00256478/step, 6.20391 hours remaining, 211.546875 MB of memory in use. ENERGY: 1292000 556.2642 1799.2088 1748.2307 105.5933 -212359.6768 18531.2397 0.0000 0.0000 34293.7716 -155325.3685 297.4134 -189619.1401 -155232.0707 298.9538 106.2949 138.0062 562247.8028 -1.6546 -1.6465 LDB: ============= START OF LOAD BALANCING ============== 3358.51 LDB: ============== END OF LOAD BALANCING =============== 3358.51 LDB: =============== DONE WITH MIGRATION ================ 3358.51 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3358.77 LDB: Largest compute 5795 load 0.024306 is 20.4% of average load 0.119012 LDB: Average compute 0.001334 is 1.1% of average load 0.119012 LDB: TIME 3358.77 LOAD: AVG 0.119012 MAX 0.165191 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 3358.77 LOAD: AVG 0.119012 MAX 0.165191 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 3358.77 LOAD: AVG 0.119012 MAX 0.165191 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3358.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3358.78 PRESSURE: 1293000 49.0348 43.6685 -115.121 43.6685 12.0562 12.9709 -115.122 12.971 -256.591 GPRESSURE: 1293000 50.3972 14.9937 -5.71595 203.725 28.1216 -32.5667 -98.9376 -12.6995 -162.803 PRESSAVG: 1293000 7.67481 -6.53327 23.3907 -6.53324 8.31008 20.6074 23.3907 20.6074 -32.9528 GPRESSAVG: 1293000 7.56961 -6.66253 23.2596 -6.53983 8.52749 20.3778 23.2335 21.0939 -32.8814 TIMING: 1293000 CPU: 3357.05, 0.00258449/step Wall: 3357.05, 0.00258448/step, 6.25086 hours remaining, 210.003906 MB of memory in use. ENERGY: 1293000 598.9476 1784.3406 1711.6532 97.5366 -212251.3332 18146.8277 0.0000 0.0000 34602.3820 -155309.6455 300.0898 -189912.0275 -155217.8034 298.7086 -65.1665 -28.0949 561800.2504 -5.6560 -5.5948 PRESSURE: 1294000 356.796 -30.4155 0.840289 -30.4162 54.2409 -31.768 0.840597 -31.7693 39.7573 GPRESSURE: 1294000 319.027 -8.23548 -38.2509 -73.4583 69.904 -1.43713 35.7001 -40.5105 154.284 PRESSAVG: 1294000 15.9573 -7.14225 12.7306 -7.14225 4.25869 2.60107 12.7306 2.60106 -25.3154 GPRESSAVG: 1294000 16.1324 -6.72496 12.6176 -7.23595 4.31269 2.39455 12.5628 2.82102 -25.5025 TIMING: 1294000 CPU: 3359.62, 0.00256716/step Wall: 3359.62, 0.00256716/step, 6.20826 hours remaining, 210.003906 MB of memory in use. ENERGY: 1294000 566.3350 1745.4739 1746.2530 96.1879 -212483.7913 18512.6698 0.0000 0.0000 34352.0529 -155464.8187 297.9188 -189816.8716 -155367.5797 298.6631 150.2649 181.0718 562083.8614 -1.6998 -1.6858 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1295000 WRITING COORDINATES TO RESTART FILE AT STEP 1295000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1295000 -15.9981 -98.8821 -47.0006 -98.882 -80.4934 123.411 -47.0009 123.411 -22.734 GPRESSURE: 1295000 18.7536 -123.955 -62.1924 -55.0166 -33.5989 86.561 -41.4977 203.914 -7.76637 PRESSAVG: 1295000 19.002 -13.3937 16.7099 -13.3937 -15.0917 -46.6341 16.7099 -46.6341 -7.98223 GPRESSAVG: 1295000 18.9982 -13.4466 16.5619 -13.4812 -15.1294 -46.2446 16.586 -46.8606 -7.68739 TIMING: 1295000 CPU: 3362.2, 0.00258329/step Wall: 3362.2, 0.00258329/step, 6.24654 hours remaining, 210.003906 MB of memory in use. ENERGY: 1295000 595.5614 1763.0104 1734.3258 105.9532 -212265.0935 18183.3267 0.0000 0.0000 34411.8265 -155471.0894 298.4372 -189882.9159 -155380.2259 298.6652 -39.7418 -7.5372 560011.2484 -1.3573 -1.2729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1295000 WRITING VELOCITIES TO RESTART FILE AT STEP 1295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1296000 -45.4918 76.7064 152.663 76.7062 53.2218 -36.6444 152.664 -36.6466 196.302 GPRESSURE: 1296000 -2.72443 176.737 138.69 66.0465 96.2977 -66.7875 198.247 -68.4192 206.134 PRESSAVG: 1296000 -58.2964 15.34 -3.83949 15.34 18.2631 -33.751 -3.83946 -33.751 30.8808 GPRESSAVG: 1296000 -58.238 15.2952 -3.73026 15.3154 18.2314 -33.5848 -3.75279 -34.0558 30.949 TIMING: 1296000 CPU: 3364.78, 0.00257753/step Wall: 3364.78, 0.00257753/step, 6.2319 hours remaining, 210.003906 MB of memory in use. ENERGY: 1296000 604.0730 1740.3943 1743.8163 101.4623 -212570.8263 18462.8250 0.0000 0.0000 34521.6920 -155396.5635 299.3900 -189918.2555 -155311.4657 299.2696 68.0106 99.9025 562575.0914 -3.0508 -3.0192 LDB: ============= START OF LOAD BALANCING ============== 3368.82 LDB: ============== END OF LOAD BALANCING =============== 3368.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3368.82 LDB: ============= START OF LOAD BALANCING ============== 3369.08 LDB: Largest compute 5795 load 0.022177 is 18.6% of average load 0.118965 LDB: Average compute 0.001334 is 1.1% of average load 0.118965 LDB: TIME 3369.08 LOAD: AVG 0.118965 MAX 0.163177 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.289 MB LDB: TIME 3369.08 LOAD: AVG 0.118965 MAX 0.163177 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: TIME 3369.08 LOAD: AVG 0.118965 MAX 0.163177 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3369.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3369.09 PRESSURE: 1297000 -72.8102 -20.7305 -155.369 -20.7297 -53.543 74.3053 -155.369 74.3047 6.63049 GPRESSURE: 1297000 -18.0678 44.7253 -142.897 -29.2333 -54.7009 76.6172 -195.999 60.6378 46.6025 PRESSAVG: 1297000 -33.3166 -6.23329 -13.8087 -6.2333 -2.01986 -2.95454 -13.8087 -2.95455 51.7376 GPRESSAVG: 1297000 -33.3272 -6.15375 -14.1343 -6.3507 -2.30591 -3.03975 -13.4252 -2.71806 51.8897 TIMING: 1297000 CPU: 3367.36, 0.00258061/step Wall: 3367.36, 0.00258061/step, 6.23863 hours remaining, 211.996094 MB of memory in use. ENERGY: 1297000 593.2431 1767.2258 1733.2844 101.0641 -212355.1788 18268.7604 0.0000 0.0000 34545.4822 -155346.1186 299.5963 -189891.6008 -155253.3481 299.0637 -39.9076 -8.7221 562228.5588 5.4670 5.4189 PRESSURE: 1298000 -199.635 191.497 38.8371 191.5 -166.882 151.423 38.8377 151.424 -200.302 GPRESSURE: 1298000 -192.732 126.408 32.2725 202.338 -74.484 115.705 83.9759 165.523 -208.814 PRESSAVG: 1298000 26.9246 20.6134 -15.8658 20.6135 -19.5603 -2.2625 -15.8658 -2.26251 4.32358 GPRESSAVG: 1298000 26.9683 20.3962 -15.4154 20.7903 -19.6768 -2.50525 -15.7404 -2.2004 4.37879 TIMING: 1298000 CPU: 3369.93, 0.00256464/step Wall: 3369.93, 0.00256464/step, 6.19931 hours remaining, 212.199219 MB of memory in use. ENERGY: 1298000 627.5259 1764.7698 1731.6009 90.6727 -212430.7082 18116.3386 0.0000 0.0000 34547.7013 -155552.0991 299.6156 -190099.8004 -155457.0189 298.4436 -188.9396 -158.6769 562664.9333 3.8960 3.8901 PRESSURE: 1299000 114.798 57.3413 79.724 57.3398 168.022 68.6607 79.7246 68.6605 41.5769 GPRESSURE: 1299000 137.533 30.8799 137.027 31.0307 192.967 24.9669 19.0952 66.6068 88.2747 PRESSAVG: 1299000 9.57831 -6.0863 -0.772223 -6.08633 5.51319 -27.227 -0.772218 -27.227 -5.8974 GPRESSAVG: 1299000 9.6277 -6.14222 -0.934297 -6.22707 5.63061 -27.3863 -1.09884 -26.9612 -5.88467 TIMING: 1299000 CPU: 3372.49, 0.00256528/step Wall: 3372.49, 0.00256528/step, 6.20015 hours remaining, 212.199219 MB of memory in use. ENERGY: 1299000 610.5181 1720.8954 1753.8709 99.2942 -212659.8797 18595.9564 0.0000 0.0000 34699.8694 -155179.4752 300.9353 -189879.3446 -155088.8628 298.8553 108.1324 139.5918 562276.4884 3.0647 3.1245 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 1300000 -51.2551 45.7305 51.6931 45.7315 -1.81807 -26.8679 51.6923 -26.8695 34.9872 GPRESSURE: 1300000 30.2977 50.1311 52.244 100.727 12.1333 -67.6823 -40.4839 49.0043 49.6365 PRESSAVG: 1300000 5.55618 23.177 -12.1496 23.177 8.12511 18.654 -12.1496 18.6541 -22.657 GPRESSAVG: 1300000 5.48697 23.4977 -11.9612 22.7797 8.1052 18.7967 -12.1205 18.6771 -22.8321 TIMING: 1300000 CPU: 3375.13, 0.0026361/step Wall: 3375.13, 0.0026361/step, 6.37058 hours remaining, 212.324219 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: 1300000 638.1207 1774.5673 1735.8338 107.7883 -212132.4932 18274.0028 0.0000 0.0000 34500.8897 -155101.2905 299.2096 -189602.1802 -155000.3112 299.4666 -6.0287 30.6892 562178.5967 -2.9919 -3.0800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300000 LDB: ============= START OF LOAD BALANCING ============== 3379.17 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3379.17 LDB: =============== DONE WITH MIGRATION ================ 3379.17 LDB: ============= START OF LOAD BALANCING ============== 3379.42 LDB: Largest compute 5795 load 0.021030 is 17.7% of average load 0.119037 LDB: Average compute 0.001328 is 1.1% of average load 0.119037 LDB: TIME 3379.43 LOAD: AVG 0.119037 MAX 0.164971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.512 MB LDB: TIME 3379.43 LOAD: AVG 0.119037 MAX 0.164971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: TIME 3379.43 LOAD: AVG 0.119037 MAX 0.164971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: ============== END OF LOAD BALANCING =============== 3379.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3379.43 PRESSURE: 1301000 178.169 58.8265 -28.7333 58.8272 124.59 -124.194 -28.7328 -124.192 -254.085 GPRESSURE: 1301000 200.244 -6.03153 1.2626 91.5474 138.768 -178.629 -43.868 -171.333 -174.46 PRESSAVG: 1301000 -34.0787 0.51767 10.5528 0.517651 13.8252 16.5644 10.5528 16.5643 -3.40858 GPRESSAVG: 1301000 -33.8246 0.39924 10.5352 0.698998 13.7237 16.337 10.6534 16.6165 -3.50971 TIMING: 1301000 CPU: 3377.71, 0.0025793/step Wall: 3377.71, 0.0025793/step, 6.2326 hours remaining, 211.339844 MB of memory in use. ENERGY: 1301000 600.3676 1799.7679 1750.1157 99.6798 -212186.8843 18287.3286 0.0000 0.0000 34717.1826 -154932.4422 301.0854 -189649.6248 -154838.1033 299.9776 16.2247 54.8509 559936.0739 -7.8873 -7.8702 PRESSURE: 1302000 -208.75 95.8156 120.991 95.8154 -88.6117 -52.2567 120.993 -52.2565 -45.5835 GPRESSURE: 1302000 -159.103 58.6758 34.3653 144.705 -84.8448 -12.1147 151.298 -67.6393 0.58336 PRESSAVG: 1302000 49.2709 35.8361 -0.596081 35.8361 2.51829 -14.039 -0.596062 -14.0391 -39.8242 GPRESSAVG: 1302000 49.3519 35.4865 -0.524698 36.1888 2.48477 -13.7846 -0.443991 -14.5834 -39.7389 TIMING: 1302000 CPU: 3380.27, 0.00256728/step Wall: 3380.27, 0.00256728/step, 6.20284 hours remaining, 211.480469 MB of memory in use. ENERGY: 1302000 594.9652 1861.9288 1732.2523 94.0251 -212259.0141 18251.0027 0.0000 0.0000 34633.7572 -155091.0828 300.3619 -189724.8400 -154996.5271 300.4056 -114.3152 -81.1215 562585.7087 3.9883 4.0326 PRESSURE: 1303000 -149.932 -57.5915 -15.6995 -57.5922 -124.954 116.129 -15.6992 116.129 -193.785 GPRESSURE: 1303000 -107.156 6.31367 -16.9715 -77.9093 -53.6892 67.1147 6.19164 40.0139 -206.354 PRESSAVG: 1303000 2.86925 6.64116 9.88445 6.64119 28.4652 -10.054 9.88444 -10.0539 -8.89096 GPRESSAVG: 1303000 2.76678 6.95552 9.76853 6.52743 28.4943 -10.3571 9.58715 -9.69854 -8.81455 TIMING: 1303000 CPU: 3382.85, 0.00257156/step Wall: 3382.85, 0.00257156/step, 6.21247 hours remaining, 211.480469 MB of memory in use. ENERGY: 1303000 626.8925 1761.0168 1729.8375 109.6837 -212334.7912 18133.8990 0.0000 0.0000 34680.3104 -155293.1514 300.7656 -189973.4618 -155194.9003 299.7554 -156.2239 -122.3998 563628.8521 7.4812 7.4822 PRESSURE: 1304000 -171.64 27.5749 -3.58572 27.5751 -200.839 109.699 -3.58429 109.701 -86.6196 GPRESSURE: 1304000 -113.74 21.5591 -10.8305 16.496 -197.934 132.421 27.0912 -21.9653 -55.7364 PRESSAVG: 1304000 9.4782 -2.50061 -15.9987 -2.5006 -18.3769 16.2396 -15.9987 16.2396 -13.5324 GPRESSAVG: 1304000 9.56134 -2.39341 -15.8429 -3.15498 -18.6643 16.5981 -15.8856 15.8268 -13.5256 TIMING: 1304000 CPU: 3385.42, 0.00257593/step Wall: 3385.42, 0.00257593/step, 6.22231 hours remaining, 211.480469 MB of memory in use. ENERGY: 1304000 598.7604 1779.5280 1727.4900 100.7562 -212119.2279 18118.6035 0.0000 0.0000 34487.6386 -155306.4510 299.0947 -189794.0897 -155212.3602 299.1066 -153.0328 -122.4704 562666.2584 -7.4770 -7.5429 LDB: ============= START OF LOAD BALANCING ============== 3389.46 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3389.46 LDB: =============== DONE WITH MIGRATION ================ 3389.46 LDB: ============= START OF LOAD BALANCING ============== 3389.72 LDB: Largest compute 5795 load 0.023149 is 19.4% of average load 0.119105 LDB: Average compute 0.001332 is 1.1% of average load 0.119105 LDB: TIME 3389.72 LOAD: AVG 0.119105 MAX 0.165785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.543 MB LDB: TIME 3389.72 LOAD: AVG 0.119105 MAX 0.165785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.746 MB LDB: TIME 3389.72 LOAD: AVG 0.119105 MAX 0.165785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.746 MB LDB: ============== END OF LOAD BALANCING =============== 3389.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3389.73 PRESSURE: 1305000 -61.739 17.0923 -47.913 17.0917 260.716 87.4762 -47.9139 87.4779 109.883 GPRESSURE: 1305000 -59.7945 56.7972 -14.9774 -26.8693 321.423 10.6807 -49.6053 154.55 149.002 PRESSAVG: 1305000 52.9611 3.77427 -3.47735 3.77432 -49.4204 -47.7527 -3.47732 -47.7528 0.540935 GPRESSAVG: 1305000 52.952 3.57296 -3.4083 3.99337 -48.9467 -48.3124 -3.17616 -47.3731 0.333981 TIMING: 1305000 CPU: 3388.02, 0.00259539/step Wall: 3388.02, 0.00259539/step, 6.2686 hours remaining, 210.203125 MB of memory in use. ENERGY: 1305000 623.0447 1709.8985 1748.6346 109.5065 -212430.5474 18439.5694 0.0000 0.0000 34648.5477 -155151.3460 300.4902 -189799.8937 -155061.7882 299.7032 102.9533 136.8769 561257.2210 1.3605 1.4464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1305000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1305000 WRITING COORDINATES TO RESTART FILE AT STEP 1305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1306000 -174.913 -127.326 50.4448 -127.325 -236.881 -92.9386 50.4447 -92.9377 -27.6919 GPRESSURE: 1306000 -94.5644 -121.172 -12.2069 -109.658 -208.306 -92.646 -8.46679 -38.6945 -51.4147 PRESSAVG: 1306000 42.5154 18.913 -14.5502 18.9131 2.14351 -22.2374 -14.5502 -22.2375 -47.0911 GPRESSAVG: 1306000 42.8345 19.0327 -14.426 18.9049 1.94169 -21.9929 -15.2645 -22.5039 -47.1345 TIMING: 1306000 CPU: 3390.61, 0.00259709/step Wall: 3390.61, 0.00259709/step, 6.27197 hours remaining, 210.406250 MB of memory in use. ENERGY: 1306000 611.6330 1706.7634 1743.2552 103.7466 -211966.5012 18070.0625 0.0000 0.0000 34475.9506 -155255.0899 298.9933 -189731.0405 -155162.8000 299.7079 -146.4953 -118.0949 563532.5584 -0.8107 -0.7861 PRESSURE: 1307000 175.314 -77.1749 33.8835 -77.1741 79.2823 157.395 33.884 157.396 67.2006 GPRESSURE: 1307000 188.406 -99.8915 88.2909 -65.1041 107.458 109.336 -24.8828 142.256 121.33 PRESSAVG: 1307000 13.2975 8.6529 3.93437 8.65292 20.1609 -4.13154 3.93435 -4.13154 -16.6588 GPRESSAVG: 1307000 13.4859 8.27687 3.58247 9.07892 20.025 -4.56642 4.54712 -3.96886 -16.7173 TIMING: 1307000 CPU: 3393.18, 0.00256767/step Wall: 3393.18, 0.00256767/step, 6.20021 hours remaining, 210.406250 MB of memory in use. ENERGY: 1307000 612.4238 1816.1336 1731.8323 104.9360 -212317.9981 18529.3770 0.0000 0.0000 34492.8066 -155030.4887 299.1395 -189523.2954 -154938.2060 299.4369 107.2657 139.0649 562743.5680 5.5999 5.5979 PRESSURE: 1308000 -270.45 -42.8793 153.987 -42.8792 -213.76 -5.80421 153.986 -5.80495 -304.341 GPRESSURE: 1308000 -220.586 -2.48299 132.521 -28.7189 -215.829 -34.8148 212.236 -13.6389 -241.978 PRESSAVG: 1308000 11.6366 9.47293 -4.62024 9.47291 -5.65043 -4.48713 -4.62022 -4.48714 -8.38646 GPRESSAVG: 1308000 11.4091 9.89181 -4.43038 9.28977 -5.63208 -4.27533 -5.05811 -4.50526 -8.07519 TIMING: 1308000 CPU: 3395.75, 0.00256784/step Wall: 3395.75, 0.00256784/step, 6.19991 hours remaining, 210.406250 MB of memory in use. ENERGY: 1308000 608.9582 1777.1220 1731.6987 100.2290 -211663.6581 17851.8702 0.0000 0.0000 34401.6405 -155192.1396 298.3489 -189593.7800 -155104.2218 299.6192 -262.8504 -226.1311 562982.8988 -0.8001 -0.7661 LDB: ============= START OF LOAD BALANCING ============== 3399.78 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3399.79 LDB: =============== DONE WITH MIGRATION ================ 3399.79 LDB: ============= START OF LOAD BALANCING ============== 3400.04 LDB: Largest compute 5795 load 0.021965 is 18.5% of average load 0.118984 LDB: Average compute 0.001339 is 1.1% of average load 0.118984 LDB: TIME 3400.05 LOAD: AVG 0.118984 MAX 0.163669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 3400.05 LOAD: AVG 0.118984 MAX 0.163669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.199 MB LDB: TIME 3400.05 LOAD: AVG 0.118984 MAX 0.163669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3400.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3400.05 PRESSURE: 1309000 467.819 52.0868 -43.9832 52.0864 -89.464 43.3683 -43.9834 43.3685 -7.35441 GPRESSURE: 1309000 444.099 6.2776 -37.0429 -6.70776 -19.0817 115.379 29.7257 61.4396 34.9977 PRESSAVG: 1309000 36.8114 19.5018 12.7752 19.5018 -16.5397 -8.95324 12.7753 -8.9532 -15.2269 GPRESSAVG: 1309000 36.8534 19.6205 12.7366 19.3202 -16.3068 -8.77692 13.0009 -8.72029 -15.4316 TIMING: 1309000 CPU: 3398.33, 0.0025802/step Wall: 3398.33, 0.0025802/step, 6.22902 hours remaining, 211.484375 MB of memory in use. ENERGY: 1309000 615.7040 1831.0146 1727.7679 116.2961 -212336.4321 18349.9794 0.0000 0.0000 34223.0827 -155472.5874 296.8003 -189695.6701 -155377.8478 299.4022 123.6667 153.3385 560513.2873 1.6816 1.7050 PRESSURE: 1310000 28.1627 64.345 130.233 64.344 -137.451 113.183 130.233 113.182 21.8141 GPRESSURE: 1310000 65.1113 31.8147 141.773 70.1792 -63.1824 50.0886 194.022 29.142 6.05453 PRESSAVG: 1310000 -4.03887 34.9985 -31.4896 34.9985 34.2558 -24.6168 -31.4896 -24.6169 -25.5456 GPRESSAVG: 1310000 -3.98871 35.1219 -31.394 34.5811 34.1483 -24.6394 -31.7793 -24.6356 -25.3627 TIMING: 1310000 CPU: 3400.9, 0.00257003/step Wall: 3400.9, 0.00257003/step, 6.20377 hours remaining, 211.484375 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: 1310000 603.5648 1760.7616 1741.2328 105.3294 -212100.5024 18133.8072 0.0000 0.0000 34383.7851 -155372.0216 298.1940 -189755.8066 -155275.8748 299.1907 -29.1582 2.6612 562381.8183 1.5571 1.5990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1310000 WRITING COORDINATES TO DCD FILE MD.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 -123.465 20.7826 25.3526 20.7826 -142.822 41.7735 25.3522 41.7752 -208.264 GPRESSURE: 1311000 -55.4162 -7.01775 89.0424 55.3755 -87.0374 62.3148 -28.2158 113.451 -221.628 PRESSAVG: 1311000 -19.0386 -16.9971 -23.1615 -16.9971 -14.1637 0.0201872 -23.1615 0.0201797 32.3841 GPRESSAVG: 1311000 -18.9069 -17.1599 -23.013 -16.6224 -14.0235 -0.0723825 -23.2848 -0.0428859 32.1697 TIMING: 1311000 CPU: 3403.49, 0.00258888/step Wall: 3403.49, 0.00258888/step, 6.24855 hours remaining, 211.484375 MB of memory in use. ENERGY: 1311000 606.7460 1737.4899 1740.6152 102.0938 -212177.1479 18170.7416 0.0000 0.0000 34505.3522 -155314.1091 299.2483 -189819.4613 -155218.8826 299.1966 -158.1839 -121.3605 562633.4936 -0.2727 -0.2536 PRESSURE: 1312000 -87.0809 255.593 -119.492 255.593 -155.931 212.085 -119.492 212.084 53.4611 GPRESSURE: 1312000 -50.7684 309.657 -44.1058 214.543 -142.367 184.346 -148.067 136.489 91.2063 PRESSAVG: 1312000 15.2708 -17.666 -23.4256 -17.6659 10.3132 20.3388 -23.4257 20.3388 -41.597 GPRESSAVG: 1312000 15.2106 -17.8066 -23.3671 -17.8169 10.2608 20.5076 -23.1017 20.2232 -41.5285 TIMING: 1312000 CPU: 3406.06, 0.00256766/step Wall: 3406.06, 0.00256766/step, 6.19662 hours remaining, 211.484375 MB of memory in use. ENERGY: 1312000 620.3921 1778.4954 1748.2464 100.9529 -212223.3494 18405.6000 0.0000 0.0000 34677.6307 -154892.0319 300.7424 -189569.6626 -154799.2017 300.3766 -63.1836 -33.9764 564755.5742 -5.3376 -5.3524 LDB: ============= START OF LOAD BALANCING ============== 3410.1 LDB: ============== END OF LOAD BALANCING =============== 3410.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3410.1 LDB: ============= START OF LOAD BALANCING ============== 3410.36 LDB: Largest compute 5795 load 0.021413 is 18.0% of average load 0.119037 LDB: Average compute 0.001338 is 1.1% of average load 0.119037 LDB: TIME 3410.36 LOAD: AVG 0.119037 MAX 0.166741 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.539 MB LDB: TIME 3410.36 LOAD: AVG 0.119037 MAX 0.166741 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.742 MB LDB: TIME 3410.36 LOAD: AVG 0.119037 MAX 0.166741 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.742 MB LDB: ============== END OF LOAD BALANCING =============== 3410.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3410.37 PRESSURE: 1313000 80.7258 -98.6601 15.3763 -98.6607 -20.1644 -63.1754 15.3766 -63.1756 18.9884 GPRESSURE: 1313000 120.224 -126.894 101.993 -50.4493 27.2398 -75.544 -23.5917 -69.8904 35.9971 PRESSAVG: 1313000 35.2088 19.4846 -10.78 19.4847 -22.8999 19.7667 -10.7799 19.7667 -20.3623 GPRESSAVG: 1313000 35.3021 19.3282 -11.2139 19.349 -23.0572 19.5761 -10.6088 20.0712 -20.3289 TIMING: 1313000 CPU: 3408.64, 0.0025864/step Wall: 3408.64, 0.0025864/step, 6.24113 hours remaining, 212.636719 MB of memory in use. ENERGY: 1313000 601.7432 1765.8194 1731.0891 100.7862 -212313.5649 18442.0389 0.0000 0.0000 34619.4265 -155052.6616 300.2376 -189672.0881 -154961.4546 300.1628 26.5166 61.1536 561725.0965 -2.6844 -2.6947 PRESSURE: 1314000 160.166 -84.5299 -118.356 -84.5312 108.122 -69.9422 -118.356 -69.9425 116.283 GPRESSURE: 1314000 227.289 -205.757 -2.6336 -94.0812 118.344 -52.6563 -159.209 -32.9866 147.799 PRESSAVG: 1314000 20.6325 3.67593 -4.51454 3.67594 -12.431 10.3566 -4.51454 10.3566 -15.7877 GPRESSAVG: 1314000 20.7728 3.70188 -4.17328 3.40961 -12.5716 10.6801 -4.44729 10.2858 -15.832 TIMING: 1314000 CPU: 3411.21, 0.0025639/step Wall: 3411.21, 0.0025639/step, 6.18611 hours remaining, 212.839844 MB of memory in use. ENERGY: 1314000 618.9509 1807.6139 1734.0105 97.9121 -212483.5747 18487.0403 0.0000 0.0000 34362.8641 -155375.1828 298.0126 -189738.0469 -155279.5544 299.2539 128.1901 164.4773 561504.2979 -2.5288 -2.5436 WRITING COORDINATES TO DCD FILE MD.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 -349.451 4.33261 7.76537 4.33297 306.715 42.0794 7.76529 42.0817 212.192 GPRESSURE: 1315000 -263.14 13.7265 7.35829 -0.488425 265.745 19.8681 53.6524 119.865 276.08 PRESSAVG: 1315000 -5.9024 -24.2973 21.6714 -24.2973 7.79878 0.0569736 21.6714 0.0569621 -15.0999 GPRESSAVG: 1315000 -6.04792 -24.0922 20.926 -23.7278 7.72717 -0.490775 21.8116 0.367294 -14.804 TIMING: 1315000 CPU: 3413.92, 0.00271326/step Wall: 3413.92, 0.00271326/step, 6.54575 hours remaining, 212.964844 MB of memory in use. ENERGY: 1315000 576.8013 1734.5998 1731.9154 95.6664 -212432.6376 18326.2907 0.0000 0.0000 34535.6412 -155431.7229 299.5110 -189967.3641 -155332.9188 298.7625 56.4855 92.8954 560640.5412 -4.4012 -4.3749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1315000 PRESSURE: 1316000 59.3053 -68.3082 -77.8451 -68.3091 184.456 13.9271 -77.8455 13.9267 159.772 GPRESSURE: 1316000 59.3873 -20.5597 -130.027 -67.7776 256.839 77.282 -53.2096 72.8588 165.729 PRESSAVG: 1316000 15.3335 -20.4703 -24.9594 -20.4703 -13.7995 6.80097 -24.9594 6.80099 -7.82781 GPRESSAVG: 1316000 15.6566 -20.6433 -24.697 -20.4922 -13.7873 7.03972 -25.1741 6.38002 -8.11784 TIMING: 1316000 CPU: 3416.49, 0.00257155/step Wall: 3416.49, 0.00257155/step, 6.20314 hours remaining, 212.964844 MB of memory in use. ENERGY: 1316000 606.0926 1774.7699 1736.0951 112.5845 -212688.7668 18619.7418 0.0000 0.0000 34290.3240 -155549.1589 297.3835 -189839.4829 -155461.4369 298.6083 134.5111 160.6518 564215.0993 -2.0979 -2.0828 LDB: ============= START OF LOAD BALANCING ============== 3420.53 LDB: ============== END OF LOAD BALANCING =============== 3420.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3420.53 LDB: ============= START OF LOAD BALANCING ============== 3420.79 LDB: Largest compute 5795 load 0.021574 is 18.1% of average load 0.118989 LDB: Average compute 0.001341 is 1.1% of average load 0.118989 LDB: TIME 3420.79 LOAD: AVG 0.118989 MAX 0.164719 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.543 MB LDB: TIME 3420.79 LOAD: AVG 0.118989 MAX 0.164719 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: TIME 3420.79 LOAD: AVG 0.118989 MAX 0.164719 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3420.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3420.8 PRESSURE: 1317000 -189.514 99.1226 -3.77857 99.1217 41.4616 -49.7053 -3.77969 -49.7059 -97.3416 GPRESSURE: 1317000 -141.418 136.828 54.0801 86.2673 66.7983 -14.5331 30.0564 -25.0106 -63.7595 PRESSAVG: 1317000 37.1741 -9.72156 -1.05444 -9.72153 -12.4574 2.29796 -1.05444 2.298 -9.66711 GPRESSAVG: 1317000 36.9786 -9.40668 -1.05334 -10.1021 -12.5976 1.97149 -1.22212 2.09039 -9.4793 TIMING: 1317000 CPU: 3419.07, 0.00258146/step Wall: 3419.07, 0.00258146/step, 6.22634 hours remaining, 212.117188 MB of memory in use. ENERGY: 1317000 574.3724 1755.1493 1747.4539 115.7693 -212276.2998 18155.1364 0.0000 0.0000 34514.0549 -155414.3636 299.3238 -189928.4185 -155324.2211 298.7372 -81.7982 -46.1265 560560.9258 5.0165 4.9673 PRESSURE: 1318000 -168.624 -183.195 -72.4745 -183.194 -285.958 26.282 -72.474 26.2807 -102.417 GPRESSURE: 1318000 -110.048 -149.935 -127.576 -217.556 -283.463 23.981 -101.308 32.7062 -65.2281 PRESSAVG: 1318000 43.0459 0.651916 1.29536 0.651926 4.62163 -19.1752 1.29536 -19.1752 -51.4372 GPRESSAVG: 1318000 42.9605 -0.00438062 1.0293 0.804515 4.58112 -18.6487 1.30624 -19.1293 -51.1086 TIMING: 1318000 CPU: 3421.64, 0.00256762/step Wall: 3421.64, 0.00256762/step, 6.19223 hours remaining, 212.320312 MB of memory in use. ENERGY: 1318000 640.0373 1781.6512 1717.3528 100.7105 -212099.1053 17982.5548 0.0000 0.0000 34414.2114 -155462.5873 298.4579 -189876.7988 -155373.0858 298.7922 -185.6663 -152.9133 562815.5721 -1.2565 -1.1890 PRESSURE: 1319000 83.7545 -110.374 160.267 -110.373 87.8671 53.4615 160.267 53.4629 -40.8535 GPRESSURE: 1319000 109.803 -79.6333 211.507 -56.6885 73.1858 49.9129 65.4286 68.0616 48.2452 PRESSAVG: 1319000 -28.5689 -28.2175 14.0145 -28.2175 14.428 -4.60913 14.0145 -4.60918 -1.44426 GPRESSAVG: 1319000 -28.6707 -27.9013 14.3096 -27.7423 14.5987 -4.97633 14.3516 -4.39746 -1.42971 TIMING: 1319000 CPU: 3424.21, 0.00257356/step Wall: 3424.21, 0.00257356/step, 6.20585 hours remaining, 212.320312 MB of memory in use. ENERGY: 1319000 615.5503 1746.3459 1707.2328 92.5635 -212382.4590 18353.8356 0.0000 0.0000 34591.8816 -155275.0494 299.9987 -189866.9309 -155186.2224 299.2858 43.5894 77.0778 561003.0435 -5.1951 -5.1672 WRITING VELOCITIES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1320000 WRITING COORDINATES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1320000 -132.943 -4.52729 144.052 -4.52691 20.1451 -156.638 144.053 -156.639 -123.484 GPRESSURE: 1320000 -165.836 3.13137 138.382 -67.0915 41.1194 -89.263 89.4641 -118.185 -10.6891 PRESSAVG: 1320000 -17.5215 -37.1395 25.564 -37.1395 27.0211 9.73243 25.564 9.73243 -16.4549 GPRESSAVG: 1320000 -17.5196 -36.9429 25.5314 -37.5386 26.8486 10.2032 25.444 9.32039 -16.4183 TIMING: 1320000 CPU: 3426.8, 0.00258526/step Wall: 3426.8, 0.00258526/step, 6.23336 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: 1320000 570.3796 1737.5130 1739.6540 111.4280 -212253.1994 18033.1202 0.0000 0.0000 34553.0530 -155508.0515 299.6620 -190061.1046 -155419.4002 299.4561 -78.7608 -45.1351 561498.2178 -2.3184 -2.3631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1320000 LDB: ============= START OF LOAD BALANCING ============== 3430.84 LDB: ============== END OF LOAD BALANCING =============== 3430.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3430.84 LDB: ============= START OF LOAD BALANCING ============== 3431.1 LDB: Largest compute 5795 load 0.021825 is 18.3% of average load 0.118969 LDB: Average compute 0.001340 is 1.1% of average load 0.118969 LDB: TIME 3431.11 LOAD: AVG 0.118969 MAX 0.166576 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.777 MB LDB: TIME 3431.11 LOAD: AVG 0.118969 MAX 0.166576 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: TIME 3431.11 LOAD: AVG 0.118969 MAX 0.166576 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: ============== END OF LOAD BALANCING =============== 3431.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3431.11 PRESSURE: 1321000 -117.668 177.387 -1.52164 177.386 -197.51 57.8184 -1.52082 57.8199 139.899 GPRESSURE: 1321000 -89.0159 195.16 78.9133 114.635 -143.43 65.8766 5.85463 64.6852 156.497 PRESSAVG: 1321000 4.06892 -30.9999 -2.2918 -30.9999 12.3297 1.21151 -2.29183 1.2115 -13.0824 GPRESSAVG: 1321000 4.03142 -31.0868 -2.21446 -30.7323 12.6686 1.00773 -2.12695 1.69988 -13.1758 TIMING: 1321000 CPU: 3429.39, 0.00258706/step Wall: 3429.39, 0.00258706/step, 6.23697 hours remaining, 209.691406 MB of memory in use. ENERGY: 1321000 597.6491 1733.9264 1728.2223 94.1908 -211912.7114 17999.5572 0.0000 0.0000 34539.0498 -155220.1159 299.5406 -189759.1656 -155127.3629 299.2517 -58.4261 -25.3163 563200.9351 1.1054 1.1747 PRESSURE: 1322000 60.1104 -31.2964 -8.91602 -31.2963 -125.897 -78.9667 -8.91587 -78.9671 -27.5163 GPRESSURE: 1322000 96.6385 -70.386 -39.9008 -19.1107 -80.6588 -161.436 36.9948 -42.7771 4.1355 PRESSAVG: 1322000 37.5061 -11.2999 -6.13831 -11.2999 -17.4711 -34.9514 -6.13832 -34.9514 5.41182 GPRESSAVG: 1322000 37.6062 -11.2026 -6.3326 -11.3639 -17.457 -34.9446 -5.962 -35.254 5.52982 TIMING: 1322000 CPU: 3431.95, 0.00256642/step Wall: 3431.95, 0.00256642/step, 6.1865 hours remaining, 209.691406 MB of memory in use. ENERGY: 1322000 605.6777 1773.8000 1730.9131 116.3091 -212208.9689 18226.4252 0.0000 0.0000 34390.3532 -155365.4905 298.2510 -189755.8437 -155263.2593 299.5793 -31.1008 6.7051 561700.4622 8.4823 8.5596 PRESSURE: 1323000 74.4304 -12.2702 95.3363 -12.2698 -148.684 44.9737 95.3359 44.9747 -52.128 GPRESSURE: 1323000 107.73 76.8167 0.116822 -115.772 -136.104 95.4687 123.981 54.6822 8.68542 PRESSAVG: 1323000 -7.72014 14.8207 25.7199 14.8206 -0.168112 -3.84091 25.7198 -3.84094 0.525442 GPRESSAVG: 1323000 -7.54219 14.6035 26.3075 14.6768 -0.162953 -3.97978 25.2896 -3.3661 0.527833 TIMING: 1323000 CPU: 3434.52, 0.00256384/step Wall: 3434.52, 0.00256384/step, 6.17957 hours remaining, 209.691406 MB of memory in use. ENERGY: 1323000 634.4542 1805.5531 1718.3178 111.7826 -212632.7118 18232.7899 0.0000 0.0000 34583.7971 -155546.0171 299.9286 -190129.8142 -155449.3628 299.0074 -42.1272 -6.5628 560698.1966 -2.4543 -2.3924 PRESSURE: 1324000 35.9256 -58.2344 -136.49 -58.2332 -244.125 63.1563 -136.49 63.1564 96.995 GPRESSURE: 1324000 84.6305 -5.36171 -159.837 -15.4514 -231.625 160.329 -75.4787 48.5971 136.322 PRESSAVG: 1324000 -12.7719 21.3205 -14.2339 21.3205 22.6099 1.85406 -14.2339 1.85409 -13.9821 GPRESSAVG: 1324000 -12.8414 21.332 -14.4846 21.4279 22.5728 1.81568 -13.7673 1.96833 -14.0022 TIMING: 1324000 CPU: 3437.09, 0.00256781/step Wall: 3437.09, 0.00256781/step, 6.18843 hours remaining, 209.691406 MB of memory in use. ENERGY: 1324000 625.2765 1772.3089 1732.5666 114.1117 -212993.5460 18337.0407 0.0000 0.0000 34486.1559 -155926.0858 299.0818 -190412.2417 -155838.7762 298.7949 -37.0680 -3.5576 561232.5307 -1.3814 -1.4236 LDB: ============= START OF LOAD BALANCING ============== 3441.12 LDB: ============== END OF LOAD BALANCING =============== 3441.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3441.12 LDB: ============= START OF LOAD BALANCING ============== 3441.38 LDB: Largest compute 5795 load 0.023379 is 19.6% of average load 0.119051 LDB: Average compute 0.001343 is 1.1% of average load 0.119051 LDB: TIME 3441.38 LOAD: AVG 0.119051 MAX 0.163469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 3441.38 LOAD: AVG 0.119051 MAX 0.163469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: TIME 3441.38 LOAD: AVG 0.119051 MAX 0.163469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3441.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3441.39 PRESSURE: 1325000 -127.377 114.185 15.9732 114.185 -182.153 -133.892 15.9737 -133.893 14.5471 GPRESSURE: 1325000 -92.7412 39.9928 -37.7122 194.794 -153.949 -99.1043 27.5484 -74.0965 51.8122 PRESSAVG: 1325000 -6.55029 8.66431 6.5214 8.66429 12.2217 -0.614705 6.5214 -0.614706 9.06003 GPRESSAVG: 1325000 -6.5897 8.53589 6.8875 8.7552 12.3424 0.118214 6.35016 -1.00876 8.84091 TIMING: 1325000 CPU: 3439.67, 0.00258106/step Wall: 3439.67, 0.00258106/step, 6.21964 hours remaining, 211.226562 MB of memory in use. ENERGY: 1325000 632.2442 1756.6369 1735.1249 110.3586 -212479.6623 18257.3620 0.0000 0.0000 34329.7555 -155658.1800 297.7254 -189987.9356 -155577.5176 297.8571 -98.3278 -64.9592 561534.5648 4.9105 4.8645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1325000 WRITING VELOCITIES TO RESTART FILE AT STEP 1325000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1325000 WRITING COORDINATES TO RESTART FILE AT STEP 1325000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1326000 86.2071 142.668 -21.4082 142.668 53.9508 71.3754 -21.4086 71.3749 -235.746 GPRESSURE: 1326000 63.5853 113.359 -31.6151 86.5591 81.2272 66.2609 17.2179 126.355 -130.355 PRESSAVG: 1326000 10.8098 12.4226 2.91665 12.4226 17.3849 -3.59587 2.91666 -3.59581 -31.2438 GPRESSAVG: 1326000 10.6041 12.3976 2.54719 12.5323 17.1759 -4.29576 3.20685 -3.75655 -30.7347 TIMING: 1326000 CPU: 3442.25, 0.00258519/step Wall: 3442.25, 0.00258519/step, 6.22886 hours remaining, 211.226562 MB of memory in use. ENERGY: 1326000 598.8766 1775.3441 1729.4307 99.8839 -212305.1728 18232.7275 0.0000 0.0000 34274.8609 -155594.0490 297.2494 -189868.9100 -155502.5723 298.6392 -31.8627 4.8192 561940.8463 -1.0164 -0.9849 PRESSURE: 1327000 -186.831 -115.795 199.582 -115.795 -286.432 -23.0115 199.582 -23.0112 35.7959 GPRESSURE: 1327000 -179.142 -51.9817 195.52 15.6906 -256.794 54.5291 228.496 -125.559 96.7142 PRESSAVG: 1327000 -2.04238 -5.84804 0.919797 -5.84806 -5.22551 -19.2643 0.919811 -19.2643 11.7282 GPRESSAVG: 1327000 -1.79466 -5.42612 1.49629 -6.00114 -5.52407 -18.8949 0.910174 -19.2947 11.7027 TIMING: 1327000 CPU: 3444.81, 0.00256196/step Wall: 3444.81, 0.00256196/step, 6.17219 hours remaining, 211.226562 MB of memory in use. ENERGY: 1327000 598.5264 1808.3257 1749.0469 96.3906 -212342.3877 17927.4836 0.0000 0.0000 34374.3942 -155788.2204 298.1126 -190162.6146 -155699.1011 298.4470 -145.8221 -113.0738 560303.1862 1.4868 1.4613 PRESSURE: 1328000 -43.975 -58.4641 -96.1483 -58.4637 88.3618 -10.8577 -96.1493 -10.8584 -277.02 GPRESSURE: 1328000 -19.3237 -32.8658 -74.7436 -82.13 117.706 -37.7967 -100.724 3.71554 -233.073 PRESSAVG: 1328000 -3.99561 -36.4228 -13.3738 -36.4228 5.92201 -1.51548 -13.3737 -1.51552 8.42651 GPRESSAVG: 1328000 -4.0886 -36.6869 -13.2545 -36.0564 6.06494 -1.91866 -13.4974 -1.28227 8.17909 TIMING: 1328000 CPU: 3447.37, 0.00256009/step Wall: 3447.37, 0.00256009/step, 6.16697 hours remaining, 211.226562 MB of memory in use. ENERGY: 1328000 627.8628 1764.1379 1710.7778 109.7235 -212320.1674 18290.2238 0.0000 0.0000 34270.8425 -155546.5992 297.2145 -189817.4417 -155457.1207 298.2547 -77.5443 -44.8972 562839.8188 3.4510 3.3851 LDB: ============= START OF LOAD BALANCING ============== 3451.41 LDB: ============== END OF LOAD BALANCING =============== 3451.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3451.41 LDB: ============= START OF LOAD BALANCING ============== 3451.67 LDB: Largest compute 5795 load 0.022454 is 18.9% of average load 0.119037 LDB: Average compute 0.001346 is 1.1% of average load 0.119037 LDB: TIME 3451.67 LOAD: AVG 0.119037 MAX 0.165019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.539 MB LDB: TIME 3451.67 LOAD: AVG 0.119037 MAX 0.165019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.742 MB LDB: TIME 3451.67 LOAD: AVG 0.119037 MAX 0.165019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.742 MB LDB: ============== END OF LOAD BALANCING =============== 3451.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3451.68 PRESSURE: 1329000 -33.0394 144.621 108.687 144.621 118.773 -121.473 108.688 -121.473 229.495 GPRESSURE: 1329000 43.3975 88.3777 148.498 200.481 104.389 -65.4678 179.515 -166.004 272.183 PRESSAVG: 1329000 11.8784 -25.1092 9.29725 -25.1092 -20.4012 -28.1467 9.29723 -28.1467 14.8393 GPRESSAVG: 1329000 11.9094 -25.2554 8.92503 -25.4777 -20.5405 -28.396 9.34117 -28.1273 14.8825 TIMING: 1329000 CPU: 3449.95, 0.00257932/step Wall: 3449.95, 0.00257932/step, 6.21259 hours remaining, 210.714844 MB of memory in use. ENERGY: 1329000 573.4736 1807.2606 1749.8789 94.2365 -212578.7847 18283.7900 0.0000 0.0000 34451.5738 -155618.5713 298.7819 -190070.1451 -155522.2885 298.7451 105.0763 139.9897 560867.7890 2.1055 2.0838 WRITING COORDINATES TO DCD FILE MD.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: 1330000 -45.8961 -27.8439 -190.75 -27.8443 -84.483 -57.4729 -190.751 -57.471 204.034 GPRESSURE: 1330000 -2.25732 -16.0278 -124.926 -62.3095 -61.2562 -8.95497 -169.629 -155.681 218.561 PRESSAVG: 1330000 2.36185 20.6639 1.39082 20.6639 -14.1234 8.5693 1.39079 8.56925 18.0239 GPRESSAVG: 1330000 1.96008 20.8287 1.29154 20.7393 -13.9236 8.79959 1.27684 8.64708 18.3943 TIMING: 1330000 CPU: 3452.74, 0.00278585/step Wall: 3452.74, 0.00278585/step, 6.70925 hours remaining, 210.914062 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: 1330000 612.6592 1783.1177 1740.3899 105.1721 -212369.8525 18067.8875 0.0000 0.0000 34497.2597 -155563.3665 299.1781 -190060.6262 -155474.6195 298.1993 24.5517 51.6826 559535.0864 2.0874 2.1436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1330000 PRESSURE: 1331000 116.409 -9.31488 -130.922 -9.31531 -239.344 118.016 -130.922 118.015 51.3424 GPRESSURE: 1331000 89.0717 13.1941 -124.56 -48.8783 -98.3207 44.925 -120.727 105 30.3281 PRESSAVG: 1331000 12.1745 42.8972 -4.91686 42.8972 -6.40706 -11.3104 -4.91683 -11.3104 10.4216 GPRESSAVG: 1331000 12.3371 42.7821 -5.0686 42.8526 -6.22735 -10.7968 -4.92874 -11.5625 10.1255 TIMING: 1331000 CPU: 3455.33, 0.00258738/step Wall: 3455.33, 0.00258738/step, 6.23055 hours remaining, 210.914062 MB of memory in use. ENERGY: 1331000 583.4733 1778.0364 1732.0578 90.4120 -212065.4978 18108.8508 0.0000 0.0000 34514.1730 -155258.4945 299.3248 -189772.6675 -155163.8437 298.9631 -23.8640 7.0263 561539.5457 5.3963 5.4117 PRESSURE: 1332000 -232.37 106.812 71.9126 106.812 -58.9479 9.34447 71.9133 9.34535 -129.056 GPRESSURE: 1332000 -173.453 58.3965 109.271 125.51 -36.9717 83.3784 94.5579 -12.4365 -104 PRESSAVG: 1332000 41.387 20.0963 23.802 20.0963 -15.8219 -33.2031 23.802 -33.2031 -29.6487 GPRESSAVG: 1332000 41.4666 20.3643 23.8324 20.0162 -15.8196 -33.4709 24.0466 -32.903 -29.7931 TIMING: 1332000 CPU: 3457.89, 0.00256895/step Wall: 3457.89, 0.00256895/step, 6.18545 hours remaining, 210.914062 MB of memory in use. ENERGY: 1332000 591.2991 1812.6881 1713.3689 107.1386 -212059.1790 18110.3924 0.0000 0.0000 34620.9012 -155103.3907 300.2504 -189724.2919 -155011.3003 299.5985 -140.1247 -104.8083 563070.3520 -1.3612 -1.3820 LDB: ============= START OF LOAD BALANCING ============== 3461.93 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3461.93 LDB: =============== DONE WITH MIGRATION ================ 3461.93 LDB: ============= START OF LOAD BALANCING ============== 3462.19 LDB: Largest compute 5795 load 0.023025 is 19.3% of average load 0.119041 LDB: Average compute 0.001339 is 1.1% of average load 0.119041 LDB: TIME 3462.19 LOAD: AVG 0.119041 MAX 0.165927 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.738 MB LDB: TIME 3462.19 LOAD: AVG 0.119041 MAX 0.165927 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.941 MB LDB: TIME 3462.19 LOAD: AVG 0.119041 MAX 0.165927 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3462.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3462.2 PRESSURE: 1333000 -226.016 10.9099 -75.7992 10.9113 -120.087 93.8285 -75.7991 93.8288 167.647 GPRESSURE: 1333000 -179.801 3.99946 -87.2483 -47.6703 -105.137 69.4779 -30.5512 50.0953 197.704 PRESSAVG: 1333000 13.753 13.7383 4.39777 13.7383 -28.9313 -4.60398 4.39777 -4.60398 -5.3263 GPRESSAVG: 1333000 13.853 13.5247 4.34293 14.3456 -28.9338 -4.82139 4.12966 -5.08351 -5.20266 TIMING: 1333000 CPU: 3460.48, 0.00258115/step Wall: 3460.48, 0.00258115/step, 6.21413 hours remaining, 210.714844 MB of memory in use. ENERGY: 1333000 623.8058 1804.2179 1726.1115 102.7062 -212142.6253 18197.5073 0.0000 0.0000 34637.6848 -155050.5917 300.3960 -189688.2765 -154958.6080 299.9285 -59.4854 -29.0781 562489.4018 -6.8349 -6.7611 PRESSURE: 1334000 -161.995 -66.5586 41.57 -66.5592 -310.333 -57.1662 41.5694 -57.1672 31.6694 GPRESSURE: 1334000 -158.423 -49.6101 -23.7601 -120.793 -253.12 -38.8613 82.5692 -55.8648 68.6619 PRESSAVG: 1334000 -16.6747 6.60553 -7.81139 6.60555 3.9455 8.28732 -7.81139 8.28735 9.33028 GPRESSAVG: 1334000 -16.8271 6.71196 -8.08483 6.19079 3.89076 8.15394 -7.90814 8.4261 9.48672 TIMING: 1334000 CPU: 3463.05, 0.00257241/step Wall: 3463.05, 0.00257241/step, 6.19237 hours remaining, 210.917969 MB of memory in use. ENERGY: 1334000 628.4448 1751.9953 1745.9978 107.3976 -212403.9270 18230.4499 0.0000 0.0000 34714.8595 -155224.7821 301.0653 -189939.6416 -155129.4674 300.1306 -146.8863 -114.2939 562949.3593 -1.1330 -1.1499 PRESSURE: 1335000 104.266 -44.7699 -50.1244 -44.7709 -58.8809 13.3613 -50.1244 13.359 -311.432 GPRESSURE: 1335000 118.144 -53.8295 24.9328 -116.677 -26.8047 -13.3069 -184.589 -0.509896 -267.666 PRESSAVG: 1335000 6.2545 -1.96186 -0.0178663 -1.96186 2.00612 -6.72148 -0.0178896 -6.72148 -10.662 GPRESSAVG: 1335000 5.93029 -1.99629 0.248567 -2.16612 2.36362 -6.35769 -0.197275 -6.87877 -10.8164 TIMING: 1335000 CPU: 3465.62, 0.00257239/step Wall: 3465.62, 0.00257239/step, 6.19159 hours remaining, 210.917969 MB of memory in use. ENERGY: 1335000 602.1222 1791.2926 1764.0284 103.4074 -211988.5977 18026.0506 0.0000 0.0000 34638.3193 -155063.3772 300.4015 -189701.6965 -154962.6624 299.9828 -88.6821 -58.7755 562108.3244 -0.8004 -0.8408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1335000 WRITING COORDINATES TO DCD FILE MD.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 -171.169 -5.88634 -62.4592 -5.88718 104.854 188.929 -62.4585 188.928 -268.081 GPRESSURE: 1336000 -139.779 20.3623 -70.9078 -39.4065 128.192 160.659 -29.3651 249.047 -235.65 PRESSAVG: 1336000 -32.9842 1.53583 -11.9245 1.53584 -1.8716 -9.19202 -11.9245 -9.19204 37.9275 GPRESSAVG: 1336000 -32.6215 1.67863 -12.2555 1.51749 -2.27746 -9.7076 -11.664 -8.69922 37.7359 TIMING: 1336000 CPU: 3468.2, 0.00257912/step Wall: 3468.2, 0.00257912/step, 6.20708 hours remaining, 211.042969 MB of memory in use. ENERGY: 1336000 610.4395 1776.5280 1730.0159 97.5263 -211698.9029 17918.9129 0.0000 0.0000 34681.8425 -154883.6378 300.7789 -189565.4803 -154788.5600 300.3081 -111.4654 -82.4125 561752.0605 1.0239 0.9457 LDB: ============= START OF LOAD BALANCING ============== 3472.23 LDB: ============== END OF LOAD BALANCING =============== 3472.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3472.24 LDB: ============= START OF LOAD BALANCING ============== 3472.49 LDB: Largest compute 5795 load 0.025194 is 21.2% of average load 0.119048 LDB: Average compute 0.001335 is 1.1% of average load 0.119048 LDB: TIME 3472.5 LOAD: AVG 0.119048 MAX 0.165323 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 3472.5 LOAD: AVG 0.119048 MAX 0.165323 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: TIME 3472.5 LOAD: AVG 0.119048 MAX 0.165323 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: ============== END OF LOAD BALANCING =============== 3472.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3472.5 PRESSURE: 1337000 -175.328 149.295 -143.115 149.294 -28.8271 -101.923 -143.115 -101.923 20.5665 GPRESSURE: 1337000 -55.1675 154.782 -117.425 154.495 6.81133 -108.512 -108.241 -126.298 -34.79 PRESSAVG: 1337000 -21.6244 0.217018 -17.017 0.216987 -10.4249 -25.0179 -17.017 -25.0179 46.9883 GPRESSAVG: 1337000 -21.868 0.282859 -17.1649 0.300437 -10.273 -24.9303 -16.8894 -25.7115 46.8497 TIMING: 1337000 CPU: 3470.77, 0.00257416/step Wall: 3470.77, 0.00257416/step, 6.19444 hours remaining, 213.796875 MB of memory in use. ENERGY: 1337000 593.5602 1777.2579 1738.1375 96.2325 -212025.6317 18044.6049 0.0000 0.0000 34631.5967 -155144.2419 300.3432 -189775.8386 -155045.4890 300.4717 -61.1963 -27.7154 562017.1606 4.9796 4.9029 PRESSURE: 1338000 33.7816 8.58335 74.8414 8.58374 -9.74866 120.44 74.8411 120.44 -7.22034 GPRESSURE: 1338000 97.8907 44.7504 69.6988 8.156 5.99419 136.747 56.8666 115.741 17.1598 PRESSAVG: 1338000 -0.127409 11.7199 -14.2397 11.72 -10.6683 -2.68819 -14.2396 -2.68818 6.47489 GPRESSAVG: 1338000 -0.310451 11.7421 -13.8768 11.7646 -10.9398 -2.6443 -15.1013 -2.77121 6.68889 TIMING: 1338000 CPU: 3473.34, 0.00256397/step Wall: 3473.34, 0.00256397/step, 6.16921 hours remaining, 213.867188 MB of memory in use. ENERGY: 1338000 576.5563 1812.1862 1730.9541 91.4068 -211758.4022 18116.8716 0.0000 0.0000 34393.6153 -155036.8120 298.2793 -189430.4272 -154949.8907 299.6936 5.6042 40.3482 561873.1837 -1.4403 -1.5205 PRESSURE: 1339000 -255.751 94.744 -127.262 94.7425 6.71441 -76.5426 -127.262 -76.5436 68.1104 GPRESSURE: 1339000 -175.072 106.194 -68.3261 43.9937 1.35606 -213.021 -124.419 8.24041 86.7747 PRESSAVG: 1339000 11.2955 -5.91351 -22.4073 -5.91351 -11.6108 -16.1164 -22.4073 -16.1163 3.11883 GPRESSAVG: 1339000 11.1988 -5.70121 -22.3524 -5.94342 -11.632 -16.2469 -21.8427 -15.8004 3.2779 TIMING: 1339000 CPU: 3475.91, 0.00257175/step Wall: 3475.91, 0.00257175/step, 6.1872 hours remaining, 213.867188 MB of memory in use. ENERGY: 1339000 591.2826 1790.0530 1752.6948 90.6197 -212014.4820 18031.7022 0.0000 0.0000 34545.9658 -155212.1640 299.6005 -189758.1298 -155120.5337 299.6830 -60.3088 -28.9803 560607.2945 0.9345 0.9482 PRESSURE: 1340000 -43.3199 43.4052 -2.49073 43.4057 -8.77833 2.89277 -2.491 2.8923 -169.3 GPRESSURE: 1340000 1.00322 54.3023 -89.0324 15.8418 33.5133 40.3054 73.0452 4.18151 -156.774 PRESSAVG: 1340000 4.7142 25.5222 10.3875 25.5222 -38.645 26.5425 10.3875 26.5425 25.8973 GPRESSAVG: 1340000 4.6234 25.6124 10.0788 25.5267 -38.7376 26.8767 10.4827 26.5123 25.8182 TIMING: 1340000 CPU: 3478.47, 0.00256435/step Wall: 3478.47, 0.00256435/step, 6.1687 hours remaining, 213.867188 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: 1340000 565.6780 1810.9039 1724.3051 98.4517 -211896.1557 17966.8771 0.0000 0.0000 34536.8322 -155193.1076 299.5213 -189729.9399 -155099.3610 300.0928 -73.7993 -40.7524 560399.2153 -2.6778 -2.7653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1340000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 3482.53 LDB: ============== END OF LOAD BALANCING =============== 3482.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3482.53 LDB: ============= START OF LOAD BALANCING ============== 3482.79 LDB: Largest compute 5795 load 0.024189 is 20.3% of average load 0.118995 LDB: Average compute 0.001343 is 1.1% of average load 0.118995 LDB: TIME 3482.79 LOAD: AVG 0.118995 MAX 0.162694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 3482.79 LOAD: AVG 0.118995 MAX 0.162694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 3482.79 LOAD: AVG 0.118995 MAX 0.162694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3482.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3482.8 PRESSURE: 1341000 109.658 121.209 -105.348 121.21 -15.4365 -23.8582 -105.348 -23.8583 257.219 GPRESSURE: 1341000 138.449 114.622 -65.3521 183.688 87.5267 2.83626 -105.34 -55.011 220.055 PRESSAVG: 1341000 12.7338 -14.9642 -8.63504 -14.9642 -20.1473 9.36972 -8.63506 9.36976 20.933 GPRESSAVG: 1341000 12.6658 -15.0854 -8.38722 -15.1145 -20.1113 9.08923 -9.03097 9.47806 20.8748 TIMING: 1341000 CPU: 3481.08, 0.0026027/step Wall: 3481.08, 0.0026027/step, 6.26021 hours remaining, 211.285156 MB of memory in use. ENERGY: 1341000 597.9690 1801.4100 1729.9257 106.4719 -212267.0709 18356.2716 0.0000 0.0000 34492.0737 -155182.9489 299.1332 -189675.0227 -155085.1475 299.9410 117.1469 148.6770 561367.6035 4.5065 4.4764 PRESSURE: 1342000 -26.3465 -104.332 72.2844 -104.332 -128.858 -201.881 72.2841 -201.88 -71.1387 GPRESSURE: 1342000 -55.4821 -137.222 128.164 -114.24 -71.7937 -152.177 55.1226 -228.417 7.43425 PRESSAVG: 1342000 -18.9563 -3.79681 8.78792 -3.79679 4.56094 10.9348 8.78795 10.9348 10.4911 GPRESSAVG: 1342000 -19.064 -3.66189 8.21022 -3.8787 4.47095 11.3657 8.93041 10.6442 10.7264 TIMING: 1342000 CPU: 3483.65, 0.00257771/step Wall: 3483.65, 0.00257771/step, 6.1994 hours remaining, 211.285156 MB of memory in use. ENERGY: 1342000 612.2447 1767.3190 1727.5843 99.5811 -212191.0695 18057.9698 0.0000 0.0000 34644.3067 -155282.0639 300.4534 -189926.3706 -155183.2493 300.0991 -75.4477 -39.9472 560266.7928 -1.3014 -1.2889 PRESSURE: 1343000 329.324 -50.2227 -85.6348 -50.2217 -42.896 30.6896 -85.6342 30.6909 67.6027 GPRESSURE: 1343000 395.3 8.12541 -70.5446 -131.491 30.1358 -17.3788 -7.70948 43.2083 27.7669 PRESSAVG: 1343000 25.5139 -22.3437 -4.82216 -22.3437 -9.00238 0.39803 -4.82218 0.398023 -21.5879 GPRESSAVG: 1343000 25.8073 -22.5098 -3.9783 -22.5302 -8.92761 0.279999 -5.01694 0.748814 -21.8744 TIMING: 1343000 CPU: 3486.22, 0.00256537/step Wall: 3486.22, 0.00256537/step, 6.16901 hours remaining, 211.285156 MB of memory in use. ENERGY: 1343000 583.8195 1746.8354 1731.9395 94.0319 -212280.0944 18430.4545 0.0000 0.0000 34481.6312 -155211.3824 299.0426 -189693.0136 -155116.1064 299.8574 118.0102 151.0676 560950.6727 -1.6921 -1.6649 PRESSURE: 1344000 139.636 -88.1462 208.638 -88.1471 152.097 1.42248 208.638 1.41962 46.8318 GPRESSURE: 1344000 189.963 -128.036 236.449 -26.901 174.183 -29.1812 119.379 -23.4103 79.2398 PRESSAVG: 1344000 36.6204 -29.9575 -26.7208 -29.9575 -29.4658 -12.3305 -26.7208 -12.3305 13.8427 GPRESSAVG: 1344000 36.145 -30.3103 -26.8212 -29.6745 -29.5075 -11.8906 -26.7853 -12.3166 13.8958 TIMING: 1344000 CPU: 3488.79, 0.00256751/step Wall: 3488.79, 0.00256751/step, 6.17343 hours remaining, 211.285156 MB of memory in use. ENERGY: 1344000 560.5304 1768.5585 1752.7390 110.1339 -212427.8176 18377.4360 0.0000 0.0000 34646.8057 -155211.6141 300.4751 -189858.4198 -155120.0130 299.8099 112.8550 147.7952 560645.2912 6.9991 6.8444 LDB: ============= START OF LOAD BALANCING ============== 3492.82 LDB: ============== END OF LOAD BALANCING =============== 3492.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3492.83 LDB: ============= START OF LOAD BALANCING ============== 3493.09 LDB: Largest compute 5795 load 0.023186 is 19.5% of average load 0.119008 LDB: Average compute 0.001340 is 1.1% of average load 0.119008 LDB: TIME 3493.09 LOAD: AVG 0.119008 MAX 0.164735 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.34 MB LDB: TIME 3493.09 LOAD: AVG 0.119008 MAX 0.164735 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.34 MB LDB: TIME 3493.09 LOAD: AVG 0.119008 MAX 0.164735 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.34 MB LDB: ============== END OF LOAD BALANCING =============== 3493.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3493.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1345000 WRITING COORDINATES TO RESTART FILE AT STEP 1345000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1345000 147.299 40.0619 -78.4804 40.062 -40.1338 12.0947 -78.4799 12.0927 28.1058 GPRESSURE: 1345000 158.665 5.32083 -74.7037 -15.9699 -23.9635 -34.6533 -16.6896 -2.05895 99.9047 PRESSAVG: 1345000 -16.8967 -5.75923 -48.1374 -5.75927 26.1069 24.7617 -48.1374 24.7617 -7.20812 GPRESSAVG: 1345000 -17.0258 -5.88128 -47.9406 -5.93366 26.1023 24.8 -48.3649 24.2138 -7.13161 TIMING: 1345000 CPU: 3491.44, 0.00265333/step Wall: 3491.44, 0.00265333/step, 6.37905 hours remaining, 211.089844 MB of memory in use. ENERGY: 1345000 595.0814 1795.5664 1702.5316 110.0426 -212552.5694 18390.0073 0.0000 0.0000 34598.6720 -155360.6681 300.0576 -189959.3400 -155266.1948 299.8020 45.0903 78.2019 561097.5939 0.6674 0.6483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1345000 WRITING VELOCITIES TO RESTART FILE AT STEP 1345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1346000 89.2471 -30.9056 13.4455 -30.9051 12.4487 27.8696 13.4453 27.8699 -119.47 GPRESSURE: 1346000 175.7 33.3576 24.6962 -50.1233 24.1137 57.167 1.87025 25.6317 -112.312 PRESSAVG: 1346000 -22.4283 -19.7852 -1.05517 -19.7852 33.8654 -0.530546 -1.05518 -0.530483 11.5694 GPRESSAVG: 1346000 -22.0324 -19.3638 -0.978282 -20.2243 33.6609 -0.945994 -0.80061 -0.392847 11.4174 TIMING: 1346000 CPU: 3494.02, 0.00258287/step Wall: 3494.02, 0.00258287/step, 6.20894 hours remaining, 211.089844 MB of memory in use. ENERGY: 1346000 609.3430 1791.5226 1699.8305 106.4286 -212145.2746 18091.8481 0.0000 0.0000 34588.1663 -155258.1355 299.9665 -189846.3018 -155168.5297 299.7086 -5.9246 29.1674 560661.5283 7.6688 7.6820 PRESSURE: 1347000 -40.7329 62.1278 -177.911 62.1273 317.568 118.854 -177.911 118.854 297.41 GPRESSURE: 1347000 22.6585 28.4517 -101.47 90.714 366.91 83.9719 -201.653 188.253 273.609 PRESSAVG: 1347000 -0.042752 -19.3517 8.3608 -19.3518 41.2586 -20.9731 8.36077 -20.9731 -48.0779 GPRESSAVG: 1347000 0.353852 -19.6209 8.26745 -18.802 41.0702 -21.5022 8.03633 -20.7045 -48.549 TIMING: 1347000 CPU: 3496.59, 0.0025699/step Wall: 3496.59, 0.0025699/step, 6.17705 hours remaining, 211.089844 MB of memory in use. ENERGY: 1347000 587.0916 1780.0586 1747.5090 107.8176 -212472.5107 18550.1120 0.0000 0.0000 34711.0174 -154988.9045 301.0319 -189699.9219 -154886.9253 299.8532 191.4150 221.0592 561899.4956 -2.2874 -2.3750 PRESSURE: 1348000 -202.682 168.568 111.073 168.568 70.7885 -12.2966 111.074 -12.297 -13.5204 GPRESSURE: 1348000 -201 233.21 5.25326 30.3216 122.571 24.8035 110.943 4.96841 32.0702 PRESSAVG: 1348000 -41.5162 39.3136 -36.0324 39.3136 0.806379 11.3913 -36.0324 11.3913 37.8728 GPRESSAVG: 1348000 -42.0053 40.0257 -36.3692 38.6519 1.20706 11.9923 -35.7981 11.0026 38.1704 TIMING: 1348000 CPU: 3499.17, 0.00257177/step Wall: 3499.17, 0.00257177/step, 6.18082 hours remaining, 211.089844 MB of memory in use. ENERGY: 1348000 557.5151 1784.6505 1730.0127 93.0118 -211953.9724 18232.7973 0.0000 0.0000 34483.5473 -155072.4378 299.0592 -189555.9852 -154980.8672 299.8464 -48.4714 -15.4529 563785.6340 -0.9457 -0.8759 LDB: ============= START OF LOAD BALANCING ============== 3503.2 LDB: ============== END OF LOAD BALANCING =============== 3503.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3503.2 LDB: ============= START OF LOAD BALANCING ============== 3503.46 LDB: Largest compute 5795 load 0.022991 is 19.3% of average load 0.118991 LDB: Average compute 0.001342 is 1.1% of average load 0.118991 LDB: TIME 3503.46 LOAD: AVG 0.118991 MAX 0.164835 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.574 MB LDB: TIME 3503.46 LOAD: AVG 0.118991 MAX 0.164835 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.594 MB LDB: TIME 3503.46 LOAD: AVG 0.118991 MAX 0.164835 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.594 MB LDB: ============== END OF LOAD BALANCING =============== 3503.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3503.47 PRESSURE: 1349000 130.399 97.2342 -6.56073 97.2357 -132.427 -39.1808 -6.56126 -39.1813 41.9928 GPRESSURE: 1349000 166.161 42.0927 63.4199 184.584 -70.2571 -43.8263 16.2353 -45.3132 36.4074 PRESSAVG: 1349000 -6.44768 33.2048 -26.5828 33.2048 11.3484 -18.1801 -26.5828 -18.1801 6.54209 GPRESSAVG: 1349000 -6.42089 33.0605 -26.3691 33.2174 11.374 -18.6599 -26.4118 -17.842 6.78338 TIMING: 1349000 CPU: 3501.74, 0.00257782/step Wall: 3501.74, 0.00257782/step, 6.19465 hours remaining, 211.539062 MB of memory in use. ENERGY: 1349000 605.7479 1795.5167 1719.3700 109.6831 -211928.2752 18075.4329 0.0000 0.0000 34610.5264 -155011.9981 300.1604 -189622.5245 -154921.2646 300.3397 13.3215 44.1037 561864.0986 3.8143 3.9122 WRITING COORDINATES TO DCD FILE MD.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: 1350000 -300.311 -163.01 94.2958 -163.011 -42.8905 -35.8867 94.2957 -35.8876 -213.96 GPRESSURE: 1350000 -281.447 -125.109 43.1297 -201.137 10.6303 36.9873 110.301 -135.275 -184.421 PRESSAVG: 1350000 -12.487 8.26811 -21.0062 8.26809 -9.65402 -1.6674 -21.0061 -1.66744 22.4089 GPRESSAVG: 1350000 -12.5172 8.31047 -20.6941 8.37785 -9.18624 -1.53272 -21.5738 -1.50212 22.0515 TIMING: 1350000 CPU: 3504.53, 0.00279124/step Wall: 3504.53, 0.00279124/step, 6.70672 hours remaining, 211.742188 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: 1350000 609.2966 1838.6141 1734.5464 102.5041 -211944.1439 18001.7015 0.0000 0.0000 34732.1930 -154925.2883 301.2156 -189657.4813 -154828.8304 300.1621 -185.7203 -151.7457 563660.3330 0.0893 0.1160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1350000 PRESSURE: 1351000 133.467 56.9178 30.8617 56.9156 295.499 26.6481 30.8609 26.6485 -326.705 GPRESSURE: 1351000 118.181 14.6084 15.2225 38.8748 355.059 34.2919 103.427 43.1544 -257.411 PRESSAVG: 1351000 -28.1281 -35.1222 -8.8056 -35.1222 19.9317 -4.53861 -8.80557 -4.53859 5.7142 GPRESSAVG: 1351000 -27.9533 -35.4254 -8.55256 -35.0169 19.7837 -4.0801 -8.95434 -5.12451 5.9783 TIMING: 1351000 CPU: 3507.1, 0.00256989/step Wall: 3507.1, 0.00256989/step, 6.17417 hours remaining, 211.742188 MB of memory in use. ENERGY: 1351000 618.0843 1765.3009 1716.0381 95.5894 -212333.3981 18360.1983 0.0000 0.0000 34584.0408 -155194.1464 299.9307 -189778.1871 -155099.2445 299.8562 34.0870 71.9433 562258.2763 -0.8274 -0.7304 PRESSURE: 1352000 243.718 8.20348 -33.0125 8.20271 -55.7102 -101.006 -33.0125 -101.005 13.3546 GPRESSURE: 1352000 151.169 -2.27038 -6.44762 52.942 56.3936 -106.087 -1.81015 -209.486 84.9918 PRESSAVG: 1352000 -2.08918 -6.50216 2.56466 -6.50218 -13.3098 -15.2843 2.56468 -15.2844 18.6745 GPRESSAVG: 1352000 -1.95258 -6.50159 2.31184 -6.25348 -13.2489 -15.1763 2.68224 -15.2454 18.4447 TIMING: 1352000 CPU: 3509.68, 0.00257691/step Wall: 3509.68, 0.00257691/step, 6.19031 hours remaining, 211.742188 MB of memory in use. ENERGY: 1352000 619.1678 1722.8113 1745.5716 99.6408 -212411.2923 18468.3472 0.0000 0.0000 34696.9866 -155058.7670 300.9103 -189755.7537 -154961.4603 299.4953 67.1208 97.5181 562036.8024 1.0918 1.0811 LDB: ============= START OF LOAD BALANCING ============== 3513.72 LDB: ============== END OF LOAD BALANCING =============== 3513.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3513.72 LDB: ============= START OF LOAD BALANCING ============== 3513.98 LDB: Largest compute 5795 load 0.022353 is 18.8% of average load 0.119051 LDB: Average compute 0.001333 is 1.1% of average load 0.119051 LDB: TIME 3513.98 LOAD: AVG 0.119051 MAX 0.163959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.777 MB LDB: TIME 3513.98 LOAD: AVG 0.119051 MAX 0.163959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: TIME 3513.98 LOAD: AVG 0.119051 MAX 0.163959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: ============== END OF LOAD BALANCING =============== 3513.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3513.99 PRESSURE: 1353000 270.492 46.4425 179.531 46.4432 82.8377 15.8393 179.532 15.8399 6.41672 GPRESSURE: 1353000 258.981 -4.16917 57.5339 87.2596 156.187 -24.5121 194.568 69.4166 21.2603 PRESSAVG: 1353000 -20.4809 -6.05743 35.0872 -6.0574 1.74559 23.7511 35.0872 23.7512 19.5971 GPRESSAVG: 1353000 -20.8906 -6.24732 34.7001 -6.00417 2.10663 23.6975 35.6949 23.5112 19.6393 TIMING: 1353000 CPU: 3512.27, 0.00258884/step Wall: 3512.27, 0.00258884/step, 6.21825 hours remaining, 211.738281 MB of memory in use. ENERGY: 1353000 607.0982 1790.4327 1725.5219 96.9589 -212201.7383 18324.7669 0.0000 0.0000 34661.8531 -154995.1066 300.6056 -189656.9597 -154901.6920 299.9884 119.9156 145.4763 561867.8355 0.2873 0.2851 PRESSURE: 1354000 -27.3246 -68.2137 -3.48797 -68.214 -66.5452 -42.5782 -3.48766 -42.5782 21.2941 GPRESSURE: 1354000 -65.3172 -102.533 12.7173 -109.647 59.4489 -18.4838 37.1007 -69.2304 19.6478 PRESSAVG: 1354000 -15.8824 -22.4912 -18.1473 -22.4912 19.3963 17.0711 -18.1473 17.071 14.6291 GPRESSAVG: 1354000 -15.5565 -22.4701 -17.6036 -22.434 18.8149 17.0391 -18.7042 17.1786 14.8641 TIMING: 1354000 CPU: 3514.84, 0.00257/step Wall: 3514.84, 0.00257/step, 6.17229 hours remaining, 211.941406 MB of memory in use. ENERGY: 1354000 611.0146 1814.9548 1749.0465 103.0674 -212201.3446 18186.4269 0.0000 0.0000 34638.5092 -155098.3252 300.4031 -189736.8343 -155005.4661 300.4061 -24.1919 4.5932 561464.7932 6.0477 6.0409 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1355000 WRITING COORDINATES TO RESTART FILE AT STEP 1355000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1355000 -123.546 70.74 -107.911 70.7396 -80.2719 38.887 -107.911 38.8862 -168.811 GPRESSURE: 1355000 -86.1962 134.373 -141.464 37.3358 -55.5295 -65.949 -149.774 1.34617 -137.217 PRESSAVG: 1355000 -3.92427 5.22765 -8.95861 5.22764 12.7036 2.15989 -8.95856 2.15991 -3.28816 GPRESSAVG: 1355000 -3.96413 5.44754 -9.01332 4.99751 13.0787 2.04064 -8.6014 2.03879 -3.38244 TIMING: 1355000 CPU: 3517.43, 0.00259249/step Wall: 3517.43, 0.00259249/step, 6.22558 hours remaining, 212.066406 MB of memory in use. ENERGY: 1355000 600.6005 1794.5567 1721.3382 95.0350 -212097.3080 18103.6335 0.0000 0.0000 34489.2113 -155292.9328 299.1083 -189782.1441 -155199.5146 299.6775 -124.2095 -92.9809 562579.9674 1.8304 1.9107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1355000 WRITING VELOCITIES TO RESTART FILE AT STEP 1355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1356000 120.024 126.207 76.371 126.207 9.0408 -21.5597 76.3705 -21.5604 -126.541 GPRESSURE: 1356000 141.877 132.266 34.2499 145.735 77.1949 -10.2944 142.82 -12.4347 -125.591 PRESSAVG: 1356000 29.8973 27.9014 -18.4993 27.9014 -32.1317 21.9288 -18.4993 21.9288 -11.3867 GPRESSAVG: 1356000 29.9666 27.797 -18.6323 27.8965 -32.4939 21.7553 -19.1189 22.4813 -11.2664 TIMING: 1356000 CPU: 3520.02, 0.00258272/step Wall: 3520.02, 0.00258272/step, 6.20141 hours remaining, 212.066406 MB of memory in use. ENERGY: 1356000 587.8229 1779.3307 1728.8546 105.9958 -212307.6698 18304.6456 0.0000 0.0000 34462.2623 -155338.7580 298.8746 -189801.0203 -155239.4754 299.2667 0.8412 31.1605 562572.6164 -4.5404 -4.5979 LDB: ============= START OF LOAD BALANCING ============== 3524.06 LDB: ============== END OF LOAD BALANCING =============== 3524.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3524.06 LDB: ============= START OF LOAD BALANCING ============== 3524.32 LDB: Largest compute 5795 load 0.023229 is 19.5% of average load 0.119065 LDB: Average compute 0.001337 is 1.1% of average load 0.119065 LDB: TIME 3524.32 LOAD: AVG 0.119065 MAX 0.165053 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.766 MB LDB: TIME 3524.32 LOAD: AVG 0.119065 MAX 0.165053 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.965 MB LDB: TIME 3524.32 LOAD: AVG 0.119065 MAX 0.165053 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3524.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3524.33 PRESSURE: 1357000 9.86058 -103.435 165.262 -103.435 7.13608 -50.0293 165.262 -50.0286 155.101 GPRESSURE: 1357000 67.0086 -53.6021 114.255 -171.889 39.0194 86.6204 179.204 -106.161 156.15 PRESSAVG: 1357000 26.0238 -26.1109 21.8707 -26.1109 -26.4894 5.60803 21.8707 5.60802 -5.9498 GPRESSAVG: 1357000 26.0548 -26.2175 21.7433 -26.2377 -26.5334 6.25085 22.4729 4.97098 -5.97621 TIMING: 1357000 CPU: 3522.61, 0.00259476/step Wall: 3522.61, 0.00259476/step, 6.22958 hours remaining, 211.738281 MB of memory in use. ENERGY: 1357000 605.2100 1816.3306 1728.9691 105.8950 -212764.9084 18509.3491 0.0000 0.0000 34501.9057 -155497.2490 299.2184 -189999.1548 -155413.6357 299.4974 57.3658 87.3926 561931.4911 -2.1384 -2.1516 PRESSURE: 1358000 -479.925 156 -10.0532 156 -108.74 55.4782 -10.0535 55.4772 -123.987 GPRESSURE: 1358000 -409.447 186.835 -84.0892 123.57 -106.901 72.4572 16.1172 108.069 -98.1024 PRESSAVG: 1358000 -12.8313 15.2538 -13.1044 15.2538 -23.396 -13.4961 -13.1044 -13.4961 20.9969 GPRESSAVG: 1358000 -12.8667 15.3326 -13.0895 15.4462 -23.1979 -13.4732 -12.6488 -13.6741 20.7692 TIMING: 1358000 CPU: 3525.19, 0.00257592/step Wall: 3525.19, 0.00257592/step, 6.18363 hours remaining, 211.937500 MB of memory in use. ENERGY: 1358000 581.3674 1746.4808 1731.4822 107.7063 -212197.7071 17918.8071 0.0000 0.0000 34452.6542 -155659.2092 298.7913 -190111.8634 -155565.9518 298.7339 -237.5505 -204.8168 562650.0470 -5.0768 -5.0985 PRESSURE: 1359000 -2.11621 92.649 -62.1351 92.6486 96.5578 -130.43 -62.1358 -130.43 -144.719 GPRESSURE: 1359000 -3.90887 78.1657 19.6406 146.269 138.883 -140.657 -21.9107 -133.482 -96.118 PRESSAVG: 1359000 9.63907 16.3875 0.37664 16.3874 29.3853 -27.0061 0.37666 -27.0061 -35.4779 GPRESSAVG: 1359000 9.49649 16.4229 0.564329 16.6461 29.2283 -27.1948 -0.129895 -26.8112 -35.2891 TIMING: 1359000 CPU: 3527.76, 0.00257676/step Wall: 3527.76, 0.00257676/step, 6.18493 hours remaining, 211.937500 MB of memory in use. ENERGY: 1359000 607.5722 1731.6984 1746.2822 99.1299 -212509.9682 18361.2808 0.0000 0.0000 34379.4331 -155584.5717 298.1563 -189964.0048 -155491.2565 298.3546 -16.7593 12.9522 562162.4599 1.1821 1.1452 WRITING VELOCITIES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1360000 WRITING COORDINATES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1360000 -83.1385 -65.1718 38.5845 -65.1717 -54.0184 -61.6179 38.5849 -61.6194 -83.3275 GPRESSURE: 1360000 -0.451543 -95.0116 24.7738 -42.2479 -56.6969 -78.4384 -23.9118 -83.1461 -61.0083 PRESSAVG: 1360000 19.9912 6.42329 6.65204 6.4233 2.28289 5.10601 6.65202 5.10599 -23.6587 GPRESSAVG: 1360000 19.8432 6.25624 6.56157 6.39721 2.72292 5.77686 6.44312 4.91665 -24.0639 TIMING: 1360000 CPU: 3530.41, 0.00264942/step Wall: 3530.41, 0.00264942/step, 6.35861 hours remaining, 211.937500 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: 1360000 596.0880 1782.3935 1720.3912 107.6009 -212540.3428 18215.7353 0.0000 0.0000 34644.7870 -155473.3470 300.4576 -190118.1340 -155383.9922 298.8225 -73.4948 -39.3856 561117.4758 -0.4615 -0.4993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1360000 LDB: ============= START OF LOAD BALANCING ============== 3534.45 LDB: ============== END OF LOAD BALANCING =============== 3534.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3534.45 LDB: ============= START OF LOAD BALANCING ============== 3534.71 LDB: Largest compute 5795 load 0.022210 is 18.7% of average load 0.119024 LDB: Average compute 0.001331 is 1.1% of average load 0.119024 LDB: TIME 3534.72 LOAD: AVG 0.119024 MAX 0.163958 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 3534.72 LOAD: AVG 0.119024 MAX 0.163958 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 3534.72 LOAD: AVG 0.119024 MAX 0.163958 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3534.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3534.72 PRESSURE: 1361000 -16.4564 -94.5628 -12.1263 -94.5634 226.071 -23.791 -12.1254 -23.7908 -22.7155 GPRESSURE: 1361000 44.5779 -110.226 13.1199 -79.5742 208.456 22.1372 28.9816 29.1743 22.7056 PRESSAVG: 1361000 -4.59028 -20.9441 0.417263 -20.9441 39.8838 -25.9704 0.417268 -25.9704 -23.7896 GPRESSAVG: 1361000 -4.41182 -20.4349 0.437543 -20.9104 39.2543 -26.7168 0.299423 -25.5324 -23.5476 TIMING: 1361000 CPU: 3533.01, 0.00259534/step Wall: 3533.01, 0.00259534/step, 6.22809 hours remaining, 210.203125 MB of memory in use. ENERGY: 1361000 572.2020 1795.6770 1736.0236 98.6044 -212676.9652 18341.6308 0.0000 0.0000 34409.6694 -155723.1580 298.4185 -190132.8274 -155641.3903 298.7014 62.2998 91.9131 559639.9927 3.8346 3.7649 PRESSURE: 1362000 -43.6627 -42.6823 11.5454 -42.6822 -78.7099 -48.5061 11.5454 -48.5066 -53.2931 GPRESSURE: 1362000 8.02872 -7.8279 21.3964 -76.4556 -59.7557 -53.1869 44.0716 -100.6 -40.8521 PRESSAVG: 1362000 5.85181 -13.7792 -6.15284 -13.7793 27.9687 13.1658 -6.15288 13.1658 -6.99324 GPRESSAVG: 1362000 5.76803 -13.7744 -5.7638 -13.7071 28.3284 13.9981 -6.36872 12.4803 -7.18446 TIMING: 1362000 CPU: 3535.58, 0.00257546/step Wall: 3535.58, 0.00257546/step, 6.17967 hours remaining, 210.203125 MB of memory in use. ENERGY: 1362000 602.1493 1772.5615 1741.7020 110.5789 -212263.4717 18179.2030 0.0000 0.0000 34508.9651 -155348.3120 299.2796 -189857.2771 -155258.8059 298.5554 -58.5552 -30.8597 561351.2261 8.9424 8.9706 PRESSURE: 1363000 -45.3565 30.7777 23.9366 30.7772 93.371 -60.8918 23.9367 -60.8918 46.6507 GPRESSURE: 1363000 -2.74893 46.5008 27.9233 -7.54839 105.922 -95.4113 -30.4235 -92.3672 95.8292 PRESSAVG: 1363000 23.0636 -0.680089 -15.311 -0.680123 -23.2268 17.6587 -15.311 17.6586 -6.95615 GPRESSAVG: 1363000 23.0598 -0.799739 -15.3275 -0.397877 -23.3907 17.2889 -15.2992 18.0875 -6.87991 TIMING: 1363000 CPU: 3538.16, 0.00257613/step Wall: 3538.16, 0.00257613/step, 6.18056 hours remaining, 210.203125 MB of memory in use. ENERGY: 1363000 607.1337 1816.2159 1733.4061 100.4121 -212600.3843 18460.1444 0.0000 0.0000 34449.2581 -155433.8140 298.7618 -189883.0721 -155340.2834 299.3666 31.5551 66.3342 563363.8952 -2.3731 -2.4036 PRESSURE: 1364000 -85.9316 -122.178 82.7977 -122.176 -249.692 48.4171 82.7975 48.4169 -301.915 GPRESSURE: 1364000 -13.652 -126.325 177.622 -132.377 -261.87 106.571 -34.288 26.038 -253.586 PRESSAVG: 1364000 24.4385 10.9846 35.4921 10.9846 4.68165 -2.76494 35.492 -2.76491 -20.616 GPRESSAVG: 1364000 24.4998 11.1916 35.3528 10.7201 4.91515 -3.59299 35.0744 -2.42112 -20.4754 TIMING: 1364000 CPU: 3540.73, 0.00257039/step Wall: 3540.73, 0.00257039/step, 6.16608 hours remaining, 210.203125 MB of memory in use. ENERGY: 1364000 578.3530 1756.9749 1741.3775 107.4274 -212196.0533 17976.8280 0.0000 0.0000 34500.7878 -155534.3047 299.2087 -190035.0925 -155438.7639 299.2147 -212.5128 -176.3692 561754.8491 2.8347 2.9799 LDB: ============= START OF LOAD BALANCING ============== 3544.77 LDB: ============== END OF LOAD BALANCING =============== 3544.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3544.77 LDB: ============= START OF LOAD BALANCING ============== 3545.03 LDB: Largest compute 5795 load 0.022154 is 18.6% of average load 0.119096 LDB: Average compute 0.001335 is 1.1% of average load 0.119096 LDB: TIME 3545.04 LOAD: AVG 0.119096 MAX 0.167579 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 3545.04 LOAD: AVG 0.119096 MAX 0.167579 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: TIME 3545.04 LOAD: AVG 0.119096 MAX 0.167579 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: ============== END OF LOAD BALANCING =============== 3545.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3545.04 PRESSURE: 1365000 180.883 52.6013 -76.1304 52.6018 20.0802 193.104 -76.1304 193.103 -163.488 GPRESSURE: 1365000 227.416 137.312 -93.8974 -23.127 52.8371 244.881 -63.0983 194.246 -144.68 PRESSAVG: 1365000 10.4302 -13.9584 -6.52544 -13.9584 -27.3055 39.0321 -6.52541 39.0321 -0.922558 GPRESSAVG: 1365000 10.419 -13.7495 -6.51238 -14.1872 -27.4493 39.8437 -5.99192 38.8019 -0.914824 TIMING: 1365000 CPU: 3543.33, 0.0025979/step Wall: 3543.33, 0.0025979/step, 6.23136 hours remaining, 210.003906 MB of memory in use. ENERGY: 1365000 617.0752 1799.2451 1714.2800 112.3001 -212747.8828 18375.0938 0.0000 0.0000 34567.2652 -155562.6234 299.7852 -190129.8886 -155473.2191 298.8399 12.4916 45.1910 560371.9808 -5.9326 -5.9817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1365000 WRITING COORDINATES TO DCD FILE MD.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 -154.046 38.8461 -25.5227 38.8459 -16.5394 -67.4229 -25.5235 -67.4219 -136.041 GPRESSURE: 1366000 -147.781 56.3677 -43.3289 48.787 4.17834 -88.7323 0.827773 -53.4564 -64.8416 PRESSAVG: 1366000 16.2318 9.79558 2.28508 9.79558 13.9977 -4.93224 2.28508 -4.93225 -23.6912 GPRESSAVG: 1366000 16.2955 9.83956 2.05386 9.46709 13.9609 -4.94844 1.66503 -5.33973 -23.7632 TIMING: 1366000 CPU: 3545.93, 0.00260099/step Wall: 3545.93, 0.00260099/step, 6.23804 hours remaining, 210.128906 MB of memory in use. ENERGY: 1366000 623.1000 1818.0739 1756.0382 99.5621 -212161.7895 18105.1599 0.0000 0.0000 34285.5332 -155474.3221 297.3419 -189759.8554 -155385.7112 298.8706 -102.2086 -69.4813 563207.1911 2.1794 2.1644 PRESSURE: 1367000 42.1777 -42.2907 -21.2398 -42.2907 11.8648 20.66 -21.2407 20.6598 -38.5867 GPRESSURE: 1367000 148.445 4.97219 8.14145 -44.6842 -28.2632 43.7746 17.1859 52.5123 -22.8934 PRESSAVG: 1367000 19.7355 -23.5753 2.78796 -23.5753 -24.7748 -7.8006 2.78796 -7.80057 8.53244 GPRESSAVG: 1367000 19.976 -23.4764 2.87297 -23.2266 -24.6787 -7.78751 3.00642 -7.64501 8.20915 TIMING: 1367000 CPU: 3548.51, 0.00257841/step Wall: 3548.51, 0.00257841/step, 6.18318 hours remaining, 210.128906 MB of memory in use. ENERGY: 1367000 604.4420 1792.4847 1726.9697 107.4323 -212207.9761 18166.9340 0.0000 0.0000 34397.8015 -155411.9119 298.3156 -189809.7134 -155317.4214 299.3517 5.1519 32.4294 561587.2462 1.1644 1.1688 PRESSURE: 1368000 -16.6304 75.9428 64.079 75.9432 176.259 -149.241 64.079 -149.24 -362.419 GPRESSURE: 1368000 53.5877 78.3455 74.9082 94.7529 171.152 -106.259 18.8414 -126.55 -318.694 PRESSAVG: 1368000 40.7246 15.7473 29.8851 15.7473 -5.62108 15.6621 29.8851 15.6622 -27.3223 GPRESSAVG: 1368000 40.8992 15.5926 29.4473 15.6121 -5.60381 15.4839 30.2616 15.9779 -27.223 TIMING: 1368000 CPU: 3551.09, 0.00258462/step Wall: 3551.09, 0.00258462/step, 6.19735 hours remaining, 210.128906 MB of memory in use. ENERGY: 1368000 619.5862 1745.3820 1708.6926 104.9005 -211917.2534 18119.1449 0.0000 0.0000 34471.5675 -155147.9796 298.9553 -189619.5470 -155047.0411 299.3941 -67.5967 -31.3181 562759.8328 2.5937 2.6908 LDB: ============= START OF LOAD BALANCING ============== 3555.13 LDB: ============== END OF LOAD BALANCING =============== 3555.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3555.13 LDB: ============= START OF LOAD BALANCING ============== 3555.39 LDB: Largest compute 5795 load 0.022506 is 18.9% of average load 0.119031 LDB: Average compute 0.001338 is 1.1% of average load 0.119031 LDB: TIME 3555.39 LOAD: AVG 0.119031 MAX 0.166361 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.152 MB LDB: TIME 3555.4 LOAD: AVG 0.119031 MAX 0.166361 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 3555.4 LOAD: AVG 0.119031 MAX 0.166361 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3555.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3555.4 PRESSURE: 1369000 -393.97 -10.5661 -115.51 -10.5649 -158.62 0.589906 -115.511 0.591401 -102.999 GPRESSURE: 1369000 -381.9 -99.524 -95.1167 -3.4659 -131.692 24.9451 -151.972 -66.3389 -45.4457 PRESSAVG: 1369000 14.9417 6.03034 -2.53141 6.03037 1.73265 38.5088 -2.53143 38.5088 -22.2182 GPRESSAVG: 1369000 14.9114 5.74282 -2.0338 6.07794 1.89899 38.7566 -2.74632 38.2577 -22.0491 TIMING: 1369000 CPU: 3553.68, 0.00259026/step Wall: 3553.68, 0.00259026/step, 6.21016 hours remaining, 212.312500 MB of memory in use. ENERGY: 1369000 576.2771 1789.5779 1709.2722 107.5427 -211999.4395 17946.9813 0.0000 0.0000 34656.5590 -155213.2293 300.5597 -189869.7883 -155117.9007 300.2480 -218.5296 -186.3458 563436.6383 -1.8480 -1.7462 WRITING COORDINATES TO DCD FILE MD.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: 1370000 23.7001 52.7926 62.7727 52.7932 45.4881 66.536 62.7724 66.5366 -44.3644 GPRESSURE: 1370000 60.0995 2.92356 -39.57 57.4572 58.9181 62.7196 91.857 82.4501 -1.25661 PRESSAVG: 1370000 0.247391 19.4965 -19.9825 19.4964 -6.6944 36.6476 -19.9825 36.6476 7.58637 GPRESSAVG: 1370000 0.420026 19.8552 -19.9362 19.2244 -6.7333 35.9973 -20.07 37.0726 7.4801 TIMING: 1370000 CPU: 3556.28, 0.00259508/step Wall: 3556.28, 0.00259508/step, 6.22098 hours remaining, 212.382812 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: 1370000 617.9945 1775.6932 1713.5727 94.4754 -212502.3502 18253.5092 0.0000 0.0000 34497.9222 -155549.1830 299.1839 -190047.1052 -155448.5931 298.9244 8.2746 39.2537 561172.7478 0.3798 0.3889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1370000 PRESSURE: 1371000 46.5058 -117.234 -16.6175 -117.234 295.332 -17.5955 -16.6172 -17.5953 124.936 GPRESSURE: 1371000 148.109 -113.008 -83.6324 -194.26 325.29 -12.2849 18.0835 -15.2304 96.4264 PRESSAVG: 1371000 2.60944 -18.2083 1.92118 -18.2083 -7.20997 2.71277 1.92118 2.71274 12.5217 GPRESSAVG: 1371000 2.61786 -18.5172 1.78169 -18.0635 -7.53512 2.91235 2.01269 2.54035 12.9567 TIMING: 1371000 CPU: 3558.85, 0.00257444/step Wall: 3558.85, 0.00257444/step, 6.17078 hours remaining, 212.382812 MB of memory in use. ENERGY: 1371000 601.9548 1820.6971 1693.1458 97.4569 -212438.8938 18464.9166 0.0000 0.0000 34312.3149 -155448.4076 297.5742 -189760.7224 -155351.9468 299.2786 155.5916 189.9419 561098.5700 2.6404 2.6798 PRESSURE: 1372000 -29.3195 -17.972 15.091 -17.971 -43.614 -88.0717 15.0915 -88.0724 60.9786 GPRESSURE: 1372000 16.8527 1.43423 114.591 -57.7334 7.40946 -158.496 -60.241 -52.9479 68.2668 PRESSAVG: 1372000 30.2827 -12.9345 -29.2873 -12.9344 -13.2317 -19.003 -29.2873 -19.003 -23.1772 GPRESSAVG: 1372000 30.3964 -13.1778 -29.0717 -12.7401 -12.8553 -18.755 -29.9168 -19.0906 -23.4379 TIMING: 1372000 CPU: 3561.42, 0.00257056/step Wall: 3561.42, 0.00257056/step, 6.16078 hours remaining, 212.382812 MB of memory in use. ENERGY: 1372000 591.7597 1782.4004 1722.5455 105.8036 -212172.3020 18291.7578 0.0000 0.0000 34257.5819 -155420.4531 297.0995 -189678.0351 -155323.5355 298.5786 -3.9850 30.8430 563818.4967 -2.0421 -1.9656 LDB: ============= START OF LOAD BALANCING ============== 3565.46 LDB: ============== END OF LOAD BALANCING =============== 3565.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3565.46 LDB: ============= START OF LOAD BALANCING ============== 3565.72 LDB: Largest compute 5795 load 0.023392 is 19.7% of average load 0.118974 LDB: Average compute 0.001343 is 1.1% of average load 0.118974 LDB: TIME 3565.72 LOAD: AVG 0.118974 MAX 0.167327 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.641 MB LDB: TIME 3565.72 LOAD: AVG 0.118974 MAX 0.167327 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 3565.72 LOAD: AVG 0.118974 MAX 0.167327 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3565.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3565.73 PRESSURE: 1373000 -1.5858 18.4007 8.57398 18.4012 -68.4416 107.272 8.57299 107.272 -352.506 GPRESSURE: 1373000 65.8782 71.1497 -59.7954 -6.25151 -26.2946 47.7232 47.7999 156.368 -365.597 PRESSAVG: 1373000 0.681232 5.28966 8.20664 5.28966 10.8973 26.2725 8.20658 26.2726 -19.789 GPRESSAVG: 1373000 0.778177 6.04264 7.79311 5.02147 10.8091 26.227 8.41156 26.461 -19.7111 TIMING: 1373000 CPU: 3564.02, 0.0025954/step Wall: 3564.02, 0.0025954/step, 6.21959 hours remaining, 211.285156 MB of memory in use. ENERGY: 1373000 621.2938 1774.1891 1738.0431 95.6345 -212299.0902 18239.2062 0.0000 0.0000 34533.2306 -155297.4928 299.4901 -189830.7234 -155215.6163 298.8565 -140.8443 -108.6710 563348.0026 -2.7368 -2.7079 PRESSURE: 1374000 44.7977 -18.0229 171.963 -18.0231 33.1627 100.442 171.963 100.442 97.7797 GPRESSURE: 1374000 64.8363 17.986 138.189 -103.534 65.4475 188.864 105.522 76.5312 135.747 PRESSAVG: 1374000 44.8719 -12.7582 34.3761 -12.7582 -6.86187 -23.2996 34.3762 -23.2996 -17.5575 GPRESSAVG: 1374000 44.8617 -13.1878 34.403 -12.7753 -7.04124 -23.6803 34.1407 -23.2828 -17.4743 TIMING: 1374000 CPU: 3566.59, 0.00257693/step Wall: 3566.59, 0.00257693/step, 6.17462 hours remaining, 211.285156 MB of memory in use. ENERGY: 1374000 595.7877 1810.5846 1687.5576 96.7662 -212645.8466 18423.8784 0.0000 0.0000 34624.0429 -155407.2291 300.2777 -190031.2721 -155317.9624 299.2531 58.5800 88.6769 560026.1358 6.8175 6.7820 PRESSURE: 1375000 -55.5783 -62.551 27.2358 -62.5515 -153.398 -93.9413 27.2349 -93.9416 58.9043 GPRESSURE: 1375000 -21.2832 -20.0995 -13.5239 -46.9016 -97.5335 -62.1834 31.6764 12.7647 73.6608 PRESSAVG: 1375000 2.37712 -22.9357 1.55723 -22.9357 23.4269 1.02618 1.55725 1.02621 -10.7391 GPRESSAVG: 1375000 2.12785 -22.6303 1.55904 -23.1211 23.8245 1.20862 1.73674 0.84695 -10.8626 TIMING: 1375000 CPU: 3569.17, 0.0025768/step Wall: 3569.17, 0.0025768/step, 6.17358 hours remaining, 211.285156 MB of memory in use. ENERGY: 1375000 623.6763 1780.4124 1713.2531 96.1411 -212254.3371 18309.5451 0.0000 0.0000 34516.8094 -155214.4996 299.3477 -189731.3090 -155120.6437 299.1114 -50.0240 -15.0520 561922.9887 5.0216 5.0299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1375000 WRITING VELOCITIES TO RESTART FILE AT STEP 1375000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1375000 WRITING COORDINATES TO RESTART FILE AT STEP 1375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1376000 -107.36 60.1352 -64.2242 60.1349 -119.05 119.348 -64.2233 119.347 -60.5771 GPRESSURE: 1376000 -58.3302 50.2499 -34.5704 67.0712 -62.2928 179.38 -32.2149 116.955 -58.9488 PRESSAVG: 1376000 17.0974 -11.1714 8.64248 -11.1714 15.0752 -12.8305 8.64245 -12.8305 -12.6346 GPRESSAVG: 1376000 17.1927 -11.4435 8.80601 -10.6601 15.0232 -12.5862 8.58096 -12.6022 -13.0589 TIMING: 1376000 CPU: 3571.83, 0.00265692/step Wall: 3571.83, 0.00265692/step, 6.36481 hours remaining, 211.410156 MB of memory in use. ENERGY: 1376000 597.6184 1826.5409 1721.0626 106.8060 -211584.7038 18038.0077 0.0000 0.0000 34306.0977 -154988.5704 297.5203 -189294.6681 -154889.0519 299.8582 -95.6622 -59.8573 563248.4081 6.5127 6.3857 LDB: ============= START OF LOAD BALANCING ============== 3575.87 LDB: ============== END OF LOAD BALANCING =============== 3575.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3575.87 LDB: ============= START OF LOAD BALANCING ============== 3576.13 LDB: Largest compute 5795 load 0.023998 is 20.2% of average load 0.119018 LDB: Average compute 0.001339 is 1.1% of average load 0.119018 LDB: TIME 3576.13 LOAD: AVG 0.119018 MAX 0.165736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.766 MB LDB: TIME 3576.13 LOAD: AVG 0.119018 MAX 0.165736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.965 MB LDB: TIME 3576.13 LOAD: AVG 0.119018 MAX 0.165736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3576.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3576.14 PRESSURE: 1377000 -7.59815 -72.2946 -58.1715 -72.2948 -203.373 -91.2909 -58.1723 -91.2902 -122.561 GPRESSURE: 1377000 14.8841 -58.3508 -148.512 -116.306 -136.027 -141.12 -78.6763 -51.2152 -104.073 PRESSAVG: 1377000 7.23044 -6.79761 -16.1131 -6.79764 -18.0026 -0.644028 -16.1131 -0.643994 10.3905 GPRESSAVG: 1377000 7.18297 -6.568 -15.9339 -6.48774 -18.2042 -0.950804 -16.5531 -0.507858 10.6369 TIMING: 1377000 CPU: 3574.41, 0.00258193/step Wall: 3574.41, 0.00258193/step, 6.18443 hours remaining, 210.714844 MB of memory in use. ENERGY: 1377000 567.8347 1808.8401 1718.8635 104.3971 -211965.0746 18046.4105 0.0000 0.0000 34539.3063 -155179.4223 299.5428 -189718.7285 -155079.3249 300.1272 -111.1772 -75.0719 562893.7021 -0.1272 -0.1281 PRESSURE: 1378000 -370.027 -17.988 48.4154 -17.9883 -3.47087 -16.5777 48.4156 -16.5786 -215.809 GPRESSURE: 1378000 -315.847 58.4207 45.6175 -34.3798 -40.8962 -19.8273 34.9549 -48.869 -131.487 PRESSAVG: 1378000 45.4029 -25.9112 -5.03491 -25.9112 -24.0844 12.7688 -5.03494 12.7689 -17.0816 GPRESSAVG: 1378000 45.3798 -25.8102 -5.21328 -26.1921 -24.1972 12.884 -4.45844 12.4675 -17.1083 TIMING: 1378000 CPU: 3576.98, 0.00256936/step Wall: 3576.98, 0.00256936/step, 6.15362 hours remaining, 210.917969 MB of memory in use. ENERGY: 1378000 598.4092 1773.4766 1713.0634 106.7215 -212284.9997 18006.9345 0.0000 0.0000 34319.2037 -155767.1908 297.6339 -190086.3944 -155674.4108 298.7279 -196.4359 -162.7434 562116.8124 1.4123 1.3581 PRESSURE: 1379000 -2.97063 118.427 -87.6508 118.428 -69.6322 16.2699 -87.6513 16.2713 -162.54 GPRESSURE: 1379000 -10.3852 -18.9546 -38.8385 176.221 -40.834 76.5969 -90.3487 -59.7313 -69.5637 PRESSAVG: 1379000 7.16854 6.04603 -1.30453 6.04601 -23.2909 22.5696 -1.30453 22.5696 19.2449 GPRESSAVG: 1379000 6.82331 5.64628 -0.600547 5.94648 -23.3174 22.8278 -1.58439 22.8131 19.5464 TIMING: 1379000 CPU: 3579.55, 0.00256748/step Wall: 3579.55, 0.00256748/step, 6.1484 hours remaining, 210.917969 MB of memory in use. ENERGY: 1379000 548.7570 1786.2016 1752.0757 94.5806 -212702.9207 18292.6042 0.0000 0.0000 34272.5760 -155956.1257 297.2296 -190228.7017 -155860.4023 297.8040 -78.3811 -40.2610 562042.1095 1.0408 1.0174 PRESSURE: 1380000 -233.706 -34.6999 -46.5285 -34.7007 -101.62 -70.0232 -46.529 -70.0242 -138.092 GPRESSURE: 1380000 -138.316 -67.8041 -13.5008 11.4556 -142.681 -89.5425 -45.9218 -47.3025 -85.6543 PRESSAVG: 1380000 -23.7325 -18.1378 6.03453 -18.1379 3.58922 14.7706 6.03453 14.7706 29.1507 GPRESSAVG: 1380000 -23.5559 -18.5502 5.88743 -17.946 3.44548 14.53 5.9073 14.9037 29.2616 TIMING: 1380000 CPU: 3582.12, 0.00257422/step Wall: 3582.12, 0.00257422/step, 6.16382 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: 1380000 620.6429 1734.8233 1727.9027 110.9416 -212558.7911 17998.3636 0.0000 0.0000 34442.3246 -155923.7924 298.7017 -190366.1170 -155837.8067 297.5357 -157.8057 -122.2171 559780.0486 3.0025 3.0504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1380000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 3586.18 LDB: ============== END OF LOAD BALANCING =============== 3586.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3586.18 LDB: ============= START OF LOAD BALANCING ============== 3586.44 LDB: Largest compute 5795 load 0.023303 is 19.6% of average load 0.119047 LDB: Average compute 0.001338 is 1.1% of average load 0.119047 LDB: TIME 3586.44 LOAD: AVG 0.119047 MAX 0.164796 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 3586.44 LOAD: AVG 0.119047 MAX 0.164796 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 3586.44 LOAD: AVG 0.119047 MAX 0.164796 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3586.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3586.45 PRESSURE: 1381000 -106.395 -169.972 -58.5884 -169.973 -3.7871 23.8882 -58.5882 23.8885 -89.9825 GPRESSURE: 1381000 -93.5643 -184.168 -16.8545 -157.969 105.811 -61.9109 -119.476 -31.8914 -117.835 PRESSAVG: 1381000 -38.2173 -17.8342 -15.3863 -17.8342 19.1141 9.87643 -15.3863 9.87642 32.0696 GPRESSAVG: 1381000 -37.6627 -17.684 -15.8995 -17.8502 19.1071 10.0516 -15.2147 9.6885 31.6371 TIMING: 1381000 CPU: 3584.72, 0.00259949/step Wall: 3584.72, 0.00259949/step, 6.22361 hours remaining, 210.972656 MB of memory in use. ENERGY: 1381000 572.8087 1776.7345 1723.9560 107.7267 -212363.8596 18149.5606 0.0000 0.0000 34305.1422 -155727.9309 297.5120 -190033.0731 -155638.4452 297.8032 -66.7217 -35.1962 561220.8219 4.3221 4.3605 PRESSURE: 1382000 35.9584 -84.3129 -26.6996 -84.3116 -251.711 21.8321 -26.7009 21.8316 77.9523 GPRESSURE: 1382000 94.7354 -17.4745 -80.0947 -76.1279 -258.378 -57.5634 -53.1089 129.076 137.56 PRESSAVG: 1382000 6.57549 -5.86831 -18.2148 -5.86835 -11.5183 -4.18261 -18.2148 -4.18264 -8.1011 GPRESSAVG: 1382000 6.2843 -5.56432 -17.7527 -6.08383 -11.4565 -4.56609 -18.313 -3.85404 -7.97566 TIMING: 1382000 CPU: 3587.28, 0.00256401/step Wall: 3587.28, 0.00256401/step, 6.13796 hours remaining, 210.972656 MB of memory in use. ENERGY: 1382000 564.1747 1762.1581 1751.3031 101.7477 -212038.2301 17974.0784 0.0000 0.0000 34410.0149 -155474.7533 298.4215 -189884.7681 -155381.7869 298.2819 -45.9334 -8.6943 561426.9778 -4.3480 -4.3826 PRESSURE: 1383000 -107.881 -213.925 -83.5755 -213.926 -240.314 28.6425 -83.5738 28.6417 -225.393 GPRESSURE: 1383000 -16.7652 -205.295 -82.1343 -133.363 -165.109 25.1756 -45.5953 51.5298 -286.066 PRESSAVG: 1383000 29.8666 6.95837 -20.922 6.95834 -50.7678 -11.819 -20.922 -11.819 31.9443 GPRESSAVG: 1383000 29.9995 6.58094 -21.1557 7.30958 -50.9571 -11.9594 -20.9435 -12.1551 31.9163 TIMING: 1383000 CPU: 3589.85, 0.00256872/step Wall: 3589.85, 0.00256872/step, 6.14851 hours remaining, 210.972656 MB of memory in use. ENERGY: 1383000 602.3275 1828.2756 1720.2167 105.7361 -212162.1505 17940.1754 0.0000 0.0000 34380.9375 -155584.4816 298.1693 -189965.4191 -155489.7882 298.7601 -191.1958 -155.9799 561587.6965 3.6810 3.6529 PRESSURE: 1384000 -124.281 -176.342 135.711 -176.342 -118.688 107.892 135.71 107.894 125.984 GPRESSURE: 1384000 -79.0303 -122.42 106.237 -163.922 -107.474 132.093 84.0499 44.392 178.435 PRESSAVG: 1384000 28.5477 15.8417 -48.0979 15.8417 0.0902181 -28.206 -48.0979 -28.206 -20.5095 GPRESSAVG: 1384000 28.2563 15.7484 -48.1204 15.904 0.314152 -28.3761 -47.8972 -28.1082 -20.3903 TIMING: 1384000 CPU: 3592.43, 0.00257559/step Wall: 3592.43, 0.00257559/step, 6.16426 hours remaining, 210.972656 MB of memory in use. ENERGY: 1384000 616.1035 1789.0430 1747.3950 107.4796 -212305.4280 18359.1114 0.0000 0.0000 34452.3449 -155233.9506 298.7886 -189686.2955 -155141.1115 299.5241 -38.9951 -2.6898 561953.0182 2.7095 2.7267 LDB: ============= START OF LOAD BALANCING ============== 3596.47 LDB: ============== END OF LOAD BALANCING =============== 3596.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3596.47 LDB: ============= START OF LOAD BALANCING ============== 3596.73 LDB: Largest compute 5795 load 0.022564 is 19.0% of average load 0.119004 LDB: Average compute 0.001332 is 1.1% of average load 0.119004 LDB: TIME 3596.73 LOAD: AVG 0.119004 MAX 0.168964 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.633 MB LDB: TIME 3596.73 LOAD: AVG 0.119004 MAX 0.168964 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.836 MB LDB: TIME 3596.73 LOAD: AVG 0.119004 MAX 0.168964 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.836 MB LDB: ============== END OF LOAD BALANCING =============== 3596.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3596.74 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1385000 WRITING COORDINATES TO RESTART FILE AT STEP 1385000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1385000 -185.004 25.8153 66.1747 25.8158 -33.7376 -22.5638 66.1749 -22.563 -49.7825 GPRESSURE: 1385000 -120.911 55.2273 113.091 -76.4352 -65.7033 -72.1449 79.6885 -39.5849 15.1811 PRESSAVG: 1385000 -1.00859 -0.721383 -22.9125 -0.721367 12.6852 -24.7922 -22.9125 -24.7922 -9.75099 GPRESSAVG: 1385000 -0.789117 -0.192833 -22.9246 -1.28896 12.7447 -24.6145 -23.2835 -24.7705 -9.95682 TIMING: 1385000 CPU: 3595.02, 0.0025953/step Wall: 3595.02, 0.0025953/step, 6.2107 hours remaining, 212.066406 MB of memory in use. ENERGY: 1385000 592.8391 1771.0503 1737.7448 94.3414 -212063.0330 18123.2561 0.0000 0.0000 34449.8168 -155293.9846 298.7667 -189743.8014 -155191.9138 299.7681 -89.5079 -57.1446 563798.8790 0.6419 0.6662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1385000 WRITING VELOCITIES TO RESTART FILE AT STEP 1385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1386000 -40.0257 -171.641 -109.903 -171.64 10.0038 39.4415 -109.902 39.4422 -214.044 GPRESSURE: 1386000 -49.0102 -50.4297 -119.263 -201.205 58.8441 -76.4496 -94.9396 105.486 -150.084 PRESSAVG: 1386000 -2.36814 -0.598081 -5.03645 -0.598064 11.2453 32.9634 -5.03646 32.9634 -15.655 GPRESSAVG: 1386000 -2.5917 -0.552425 -4.928 -0.253187 11.478 32.9855 -4.95166 33.1046 -15.7191 TIMING: 1386000 CPU: 3597.6, 0.00258062/step Wall: 3597.6, 0.00258062/step, 6.17486 hours remaining, 212.066406 MB of memory in use. ENERGY: 1386000 632.3774 1866.9721 1733.0738 89.5743 -211980.2418 18099.9203 0.0000 0.0000 34467.8006 -155090.5233 298.9226 -189558.3239 -154996.6883 299.6785 -81.3552 -46.7500 562182.6792 -2.2593 -2.2776 PRESSURE: 1387000 103.006 53.5409 -34.4283 53.5406 168.833 -100.247 -34.4281 -100.248 125.855 GPRESSURE: 1387000 194.246 27.3943 -59.6211 54.6077 129.077 18.6437 -34.0937 -99.7744 176.525 PRESSAVG: 1387000 -16.7298 -13.7369 12.4466 -13.737 -27.0518 10.0773 12.4466 10.0773 22.7421 GPRESSAVG: 1387000 -16.5202 -14.1609 11.781 -13.5025 -27.2429 10.0216 12.7124 9.93661 22.9948 TIMING: 1387000 CPU: 3600.17, 0.00256891/step Wall: 3600.17, 0.00256891/step, 6.14612 hours remaining, 212.066406 MB of memory in use. ENERGY: 1387000 628.4098 1774.3632 1735.8808 110.3812 -212665.2018 18559.5005 0.0000 0.0000 34808.1829 -155048.4833 301.8746 -189856.6662 -154960.8194 299.3987 132.5644 166.6164 562244.3450 -7.0132 -6.9228 PRESSURE: 1388000 181.59 -89.9738 254.98 -89.9739 46.1036 -219.876 254.98 -219.875 -66.9543 GPRESSURE: 1388000 175.848 -92.2318 202.802 -111.431 142.824 -212.168 269.004 -138.893 -60.6683 PRESSAVG: 1388000 19.8733 4.48802 1.01789 4.48803 -34.759 23.8375 1.01791 23.8375 20.5856 GPRESSAVG: 1388000 19.893 4.87823 1.22929 4.25434 -34.6827 23.8988 0.869556 23.8745 20.0287 TIMING: 1388000 CPU: 3602.75, 0.00257698/step Wall: 3602.75, 0.00257698/step, 6.16471 hours remaining, 212.066406 MB of memory in use. ENERGY: 1388000 611.8008 1745.1778 1741.6933 92.3443 -212620.9880 18443.3017 0.0000 0.0000 34656.4463 -155330.2238 300.5587 -189986.6701 -155235.0002 298.9997 53.5799 86.0012 562008.6147 1.9000 1.7463 LDB: ============= START OF LOAD BALANCING ============== 3606.79 LDB: ============== END OF LOAD BALANCING =============== 3606.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3606.79 LDB: ============= START OF LOAD BALANCING ============== 3607.05 LDB: Largest compute 5795 load 0.023654 is 19.9% of average load 0.118973 LDB: Average compute 0.001342 is 1.1% of average load 0.118973 LDB: TIME 3607.05 LOAD: AVG 0.118973 MAX 0.166331 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 3607.05 LOAD: AVG 0.118973 MAX 0.166331 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 3607.05 LOAD: AVG 0.118973 MAX 0.166331 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3607.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3607.06 PRESSURE: 1389000 -141.326 98.4639 6.16425 98.4637 217.998 11.3768 6.16315 11.3775 197.905 GPRESSURE: 1389000 -106.575 -7.18248 35.3625 143.08 266.045 -99.9622 -27.5221 20.2019 228.586 PRESSAVG: 1389000 -13.9869 11.717 19.0857 11.717 6.12647 -12.4387 19.0857 -12.4387 12.0644 GPRESSAVG: 1389000 -13.8714 11.6725 19.0933 11.7122 5.98131 -12.835 18.7621 -12.3467 12.0502 TIMING: 1389000 CPU: 3605.34, 0.00258987/step Wall: 3605.34, 0.00258987/step, 6.19482 hours remaining, 212.316406 MB of memory in use. ENERGY: 1389000 607.9818 1849.4382 1727.4826 95.3382 -212495.0967 18382.9497 0.0000 0.0000 34326.6858 -155505.2203 297.6988 -189831.9061 -155414.5182 299.2461 91.5255 129.3520 560503.9575 1.4013 1.3867 PRESSURE: 1390000 -85.7172 -106.483 70.2184 -106.483 -186.189 41.0956 70.2187 41.096 -256.632 GPRESSURE: 1390000 -142.556 -109.41 54.9569 -123.055 -97.6746 22.3703 125.701 -3.7918 -195.835 PRESSAVG: 1390000 -12.0262 34.2163 30.8756 34.2163 47.2468 0.15773 30.8756 0.157786 -30.0996 GPRESSAVG: 1390000 -12.2596 34.0809 30.9529 34.3638 47.4722 -0.166232 30.9116 0.351714 -30.0619 TIMING: 1390000 CPU: 3607.92, 0.00258122/step Wall: 3607.92, 0.00258122/step, 6.17342 hours remaining, 212.386719 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: 1390000 634.8488 1773.6801 1711.8235 93.8103 -212404.0416 18150.6282 0.0000 0.0000 34436.2868 -155602.9638 298.6493 -190039.2506 -155505.0262 298.7878 -176.1793 -145.3551 561763.7276 1.7070 1.7169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1390000 WRITING COORDINATES TO DCD FILE MD.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 14.8362 -45.7414 13.1133 -45.741 58.7311 -69.244 13.1124 -69.2433 26.5989 GPRESSURE: 1391000 72.0536 -70.7191 49.762 -47.1278 104.48 -84.4794 -14.8383 -61.6721 18.8804 PRESSAVG: 1391000 -4.72582 18.2505 -6.45262 18.2505 7.84137 -4.68539 -6.45261 -4.68544 2.85144 GPRESSAVG: 1391000 -4.69514 17.8448 -6.33153 18.093 7.66879 -3.97718 -6.48958 -5.14066 2.92404 TIMING: 1391000 CPU: 3610.58, 0.00265724/step Wall: 3610.58, 0.00265724/step, 6.35448 hours remaining, 212.386719 MB of memory in use. ENERGY: 1391000 574.2333 1770.1590 1744.6776 101.9077 -212791.9075 18286.9191 0.0000 0.0000 34554.7077 -155759.3031 299.6763 -190314.0107 -155671.6158 298.3053 33.3887 65.1379 561134.7219 1.9890 1.9659 PRESSURE: 1392000 -261.457 -82.9354 63.499 -82.9344 -166.989 116.949 63.4986 116.948 -303.808 GPRESSURE: 1392000 -228.59 -69.9035 -35.699 -112.508 -131.239 168.277 63.1841 80.4069 -284.229 PRESSAVG: 1392000 -15.14 -4.67545 21.2622 -4.67546 1.76136 3.01721 21.2622 3.01721 11.1305 GPRESSAVG: 1392000 -14.9466 -4.03178 20.9257 -4.08329 1.67279 3.11346 20.8799 3.1809 10.8395 TIMING: 1392000 CPU: 3613.16, 0.00257629/step Wall: 3613.16, 0.00257629/step, 6.16019 hours remaining, 212.386719 MB of memory in use. ENERGY: 1392000 622.2958 1797.5977 1729.7785 102.3107 -211504.6825 17728.7444 0.0000 0.0000 34633.7795 -154890.1757 300.3621 -189523.9553 -154799.9903 299.8510 -244.0847 -214.6861 562221.8562 -0.7494 -0.8114 LDB: ============= START OF LOAD BALANCING ============== 3617.19 LDB: ============== END OF LOAD BALANCING =============== 3617.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3617.2 LDB: ============= START OF LOAD BALANCING ============== 3617.46 LDB: Largest compute 5795 load 0.023251 is 19.5% of average load 0.119005 LDB: Average compute 0.001336 is 1.1% of average load 0.119005 LDB: TIME 3617.46 LOAD: AVG 0.119005 MAX 0.167745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 3617.46 LOAD: AVG 0.119005 MAX 0.167745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 3617.46 LOAD: AVG 0.119005 MAX 0.167745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: ============== END OF LOAD BALANCING =============== 3617.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3617.47 PRESSURE: 1393000 -320.783 1.85164 75.0031 1.85086 -16.5404 32.7638 75.004 32.7637 24.9192 GPRESSURE: 1393000 -257.654 -45.8 -7.43889 -12.6039 5.9658 59.7076 106.323 43.8584 35.4149 PRESSAVG: 1393000 -29.9402 -25.5416 -2.95492 -25.5416 -3.57036 -0.956428 -2.95489 -0.956393 32.6915 GPRESSAVG: 1393000 -29.5941 -25.9709 -3.02229 -25.6364 -3.42505 -1.39544 -3.16784 -0.650643 32.4645 TIMING: 1393000 CPU: 3615.74, 0.00258615/step Wall: 3615.74, 0.00258615/step, 6.18305 hours remaining, 210.121094 MB of memory in use. ENERGY: 1393000 629.3436 1708.2671 1749.3447 103.4852 -212308.4045 18185.2588 0.0000 0.0000 34622.8942 -155309.8109 300.2677 -189932.7051 -155217.7549 299.6414 -104.1347 -72.0911 561312.1880 -0.2730 -0.1849 PRESSURE: 1394000 53.6914 -140.095 13.6622 -140.094 -39.5362 -8.12197 13.6629 -8.12225 -34.8839 GPRESSURE: 1394000 87.5728 -41.6976 0.0674372 -147.229 -2.22275 29.6219 55.4307 62.3068 -4.59476 PRESSAVG: 1394000 -20.3755 51.299 20.7851 51.299 31.0343 -15.4631 20.7851 -15.463 -11.0501 GPRESSAVG: 1394000 -20.4626 51.5817 21.119 51.153 31.1183 -15.5014 21.0273 -15.6978 -10.9836 TIMING: 1394000 CPU: 3618.3, 0.00256194/step Wall: 3618.3, 0.00256194/step, 6.12446 hours remaining, 210.320312 MB of memory in use. ENERGY: 1394000 587.8659 1845.0425 1748.4053 105.2370 -212208.7874 18133.0500 0.0000 0.0000 34509.7909 -155279.3958 299.2868 -189789.1867 -155188.6073 298.8192 -6.9096 26.9184 561945.6594 -0.1305 -0.1093 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1395000 WRITING COORDINATES TO RESTART FILE AT STEP 1395000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1395000 -178.602 -101.407 29.4668 -101.406 426.72 -5.7875 29.4672 -5.78623 -94.6047 GPRESSURE: 1395000 -79.9328 -53.9609 19.9076 -116.412 414.78 -9.27063 24.497 -11.0585 -88.0359 PRESSAVG: 1395000 -10.7073 -26.4419 27.6339 -26.442 16.4826 -26.5164 27.6339 -26.5164 -4.64625 GPRESSAVG: 1395000 -10.5484 -26.3829 27.5257 -26.5056 16.4452 -26.1927 27.6413 -26.5019 -4.50753 TIMING: 1395000 CPU: 3622.78, 0.00447667/step Wall: 3622.78, 0.00447667/step, 10.7005 hours remaining, 210.320312 MB of memory in use. ENERGY: 1395000 599.2780 1801.7950 1725.5140 114.4303 -212044.3030 18311.2732 0.0000 0.0000 34379.9448 -155112.0677 298.1607 -189492.0126 -155019.6255 299.1653 51.1713 82.2705 563259.2986 0.3764 0.4631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1395000 WRITING VELOCITIES TO RESTART FILE AT STEP 1395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1396000 319.035 53.9999 122.887 53.9994 259.041 -50.6791 122.886 -50.6784 -184.312 GPRESSURE: 1396000 337.056 53.1203 102.589 64.0549 230.497 -12.347 81.7679 14.7516 -83.6902 PRESSAVG: 1396000 1.53156 6.43964 0.233529 6.43963 -30.3897 5.17662 0.233562 5.17661 23.2103 GPRESSAVG: 1396000 1.63828 6.5146 -0.143483 6.51615 -30.645 5.44687 0.365355 4.53586 23.4802 TIMING: 1396000 CPU: 3625.64, 0.00285529/step Wall: 3625.64, 0.00285529/step, 6.82414 hours remaining, 210.320312 MB of memory in use. ENERGY: 1396000 587.0656 1773.8345 1730.5221 102.2862 -212852.4090 18602.3422 0.0000 0.0000 34356.8175 -155699.5410 297.9601 -190056.3584 -155607.1061 299.1515 131.2544 161.2877 561118.6413 -1.8826 -1.8422 LDB: ============= START OF LOAD BALANCING ============== 3629.67 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3629.67 LDB: =============== DONE WITH MIGRATION ================ 3629.67 LDB: ============= START OF LOAD BALANCING ============== 3629.93 LDB: Largest compute 5795 load 0.021372 is 18.0% of average load 0.119047 LDB: Average compute 0.001331 is 1.1% of average load 0.119047 LDB: TIME 3629.93 LOAD: AVG 0.119047 MAX 0.165368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.918 MB LDB: TIME 3629.93 LOAD: AVG 0.119047 MAX 0.165368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.918 MB LDB: TIME 3629.93 LOAD: AVG 0.119047 MAX 0.165368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.918 MB LDB: ============== END OF LOAD BALANCING =============== 3629.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3629.94 PRESSURE: 1397000 -218.444 33.3578 185.971 33.3566 -348.107 67.4425 185.971 67.4431 -377.11 GPRESSURE: 1397000 -184.288 16.04 217.379 47.3161 -337.824 145.096 122.01 50.2373 -321.041 PRESSAVG: 1397000 11.5823 -42.9915 5.70866 -42.9915 18.2685 1.01221 5.70867 1.0122 -14.7157 GPRESSAVG: 1397000 11.5377 -42.5124 6.00087 -43.0874 18.3631 0.238429 5.96404 1.4805 -14.9928 TIMING: 1397000 CPU: 3628.22, 0.00258297/step Wall: 3628.22, 0.00258297/step, 6.17259 hours remaining, 211.996094 MB of memory in use. ENERGY: 1397000 608.7638 1736.3114 1724.9002 103.4709 -211637.8151 17680.0225 0.0000 0.0000 34328.9642 -155455.3821 297.7186 -189784.3464 -155360.2371 298.3224 -314.5534 -281.0512 562931.6193 5.0450 4.9693 PRESSURE: 1398000 219.241 65.851 42.8134 65.8512 146.89 80.0582 42.8133 80.0571 -116.324 GPRESSURE: 1398000 239.849 13.7063 -29.0037 57.8978 195.889 1.89379 78.4362 81.7081 -87.5082 PRESSAVG: 1398000 7.25121 13.9002 3.92397 13.9002 -8.03422 18.4057 3.92399 18.4057 6.28502 GPRESSAVG: 1398000 7.16138 13.3533 4.21412 14.0001 -8.10902 18.5645 3.37382 18.4803 6.19772 TIMING: 1398000 CPU: 3630.78, 0.00256202/step Wall: 3630.78, 0.00256202/step, 6.1218 hours remaining, 212.195312 MB of memory in use. ENERGY: 1398000 603.8349 1795.7435 1748.2224 106.5768 -212406.3241 18407.5551 0.0000 0.0000 34648.2942 -155096.0972 300.4880 -189744.3914 -154997.7783 299.1024 83.2689 116.0767 562863.2017 1.8340 1.7500 PRESSURE: 1399000 375.718 47.5147 131.801 47.5144 63.0529 5.43072 131.801 5.43167 -115.695 GPRESSURE: 1399000 428.869 89.2027 155.25 53.3221 91.9201 25.795 136.576 51.0459 -103.612 PRESSAVG: 1399000 -13.6457 7.82279 -21.6532 7.82276 0.104641 -12.9388 -21.6532 -12.9387 28.807 GPRESSAVG: 1399000 -13.513 8.10612 -22.1269 7.75503 0.423763 -12.7169 -21.017 -13.0833 28.6828 TIMING: 1399000 CPU: 3633.35, 0.00257113/step Wall: 3633.35, 0.00257113/step, 6.14286 hours remaining, 212.195312 MB of memory in use. ENERGY: 1399000 573.1965 1774.7026 1714.9301 100.4027 -212216.8621 18249.5822 0.0000 0.0000 34578.9053 -155225.1426 299.8862 -189804.0479 -155134.9780 299.9483 107.6919 139.0589 561886.0993 5.0886 5.1978 PRESSURE: 1400000 -168.482 62.0919 -174.465 62.0925 -358.028 78.9474 -174.464 78.9469 -263.242 GPRESSURE: 1400000 -91.3829 16.4969 -169.438 43.1742 -334.592 67.9179 -167.332 58.0189 -260.927 PRESSAVG: 1400000 -4.87242 4.1147 17.7157 4.11468 -6.09083 -36.235 17.7157 -36.235 23.8004 GPRESSAVG: 1400000 -4.90952 4.11438 17.9084 3.98717 -6.23957 -36.3471 17.183 -36.0537 23.7401 TIMING: 1400000 CPU: 3635.93, 0.0025753/step Wall: 3635.93, 0.0025753/step, 6.1521 hours remaining, 212.195312 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: 1400000 589.9244 1764.3250 1720.7818 105.5870 -211717.8888 17942.5306 0.0000 0.0000 34354.9656 -155239.7743 297.9441 -189594.7400 -155149.9833 299.1714 -263.2504 -228.9673 563743.2495 4.2791 4.1970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400000 WRITING COORDINATES TO DCD FILE MD.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 ============== 3639.98 LDB: ============== END OF LOAD BALANCING =============== 3639.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3639.99 LDB: ============= START OF LOAD BALANCING ============== 3640.24 LDB: Largest compute 5795 load 0.023040 is 19.4% of average load 0.118936 LDB: Average compute 0.001336 is 1.1% of average load 0.118936 LDB: TIME 3640.25 LOAD: AVG 0.118936 MAX 0.16618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.203 MB LDB: TIME 3640.25 LOAD: AVG 0.118936 MAX 0.16618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: TIME 3640.25 LOAD: AVG 0.118936 MAX 0.16618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3640.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3640.25 PRESSURE: 1401000 -366.608 -33.9627 -102.654 -33.9638 -181.297 -201.355 -102.655 -201.356 -53.8714 GPRESSURE: 1401000 -316.448 -46.2537 -102.641 -19.6434 -102.575 -210.014 -146.679 -185.781 -77.455 PRESSAVG: 1401000 24.4748 1.41593 8.04413 1.41595 0.00140085 -7.25941 8.04412 -7.25939 -19.8228 GPRESSAVG: 1401000 24.6365 1.42053 7.66549 1.5451 0.0108244 -7.07429 8.34523 -7.24884 -19.7024 TIMING: 1401000 CPU: 3638.53, 0.00259973/step Wall: 3638.53, 0.00259973/step, 6.20973 hours remaining, 211.484375 MB of memory in use. ENERGY: 1401000 600.0314 1758.7947 1712.2055 116.0180 -211898.9527 18056.9329 0.0000 0.0000 34450.4986 -155204.4716 298.7726 -189654.9702 -155102.7458 299.5383 -200.5921 -165.4929 562945.2156 1.5511 1.6483 PRESSURE: 1402000 -425.541 -120.93 119.688 -120.928 -91.3796 25.4856 119.687 25.4859 -242.192 GPRESSURE: 1402000 -358.931 -147.536 143.725 -66.2048 -121.536 -47.7299 156.244 84.0444 -187.905 PRESSAVG: 1402000 -19.9852 -3.81965 -10.7841 -3.81965 18.9523 -31.45 -10.7841 -31.45 3.20175 GPRESSAVG: 1402000 -19.8887 -3.86817 -10.6957 -3.90732 18.9385 -31.5428 -10.4993 -31.2892 3.25437 TIMING: 1402000 CPU: 3641.11, 0.00258154/step Wall: 3641.11, 0.00258154/step, 6.16558 hours remaining, 211.484375 MB of memory in use. ENERGY: 1402000 590.0470 1731.9190 1725.5956 107.7088 -211746.0223 17798.9018 0.0000 0.0000 34760.3604 -155031.4897 301.4599 -189791.8500 -154935.2668 299.8233 -253.0375 -222.7907 563675.2214 0.7230 0.7680 PRESSURE: 1403000 172.2 86.4786 -93.658 86.4776 17.2116 137.213 -93.6578 137.213 -4.97806 GPRESSURE: 1403000 211.641 104.605 -117.361 9.2869 0.681538 144.608 -57.4845 160.422 67.9023 PRESSAVG: 1403000 18.6236 18.3042 10.3469 18.3042 33.5405 10.2589 10.3469 10.259 -51.8414 GPRESSAVG: 1403000 18.797 18.4291 10.4942 18.4783 33.6345 10.4156 10.6153 9.80268 -52.0244 TIMING: 1403000 CPU: 3643.67, 0.00256186/step Wall: 3643.67, 0.00256187/step, 6.11788 hours remaining, 211.484375 MB of memory in use. ENERGY: 1403000 560.4200 1764.1594 1761.3447 94.7025 -212397.1591 18423.7678 0.0000 0.0000 34433.7797 -155358.9851 298.6276 -189792.7648 -155267.5004 299.9411 61.4780 93.4084 563203.5398 0.1076 0.1357 PRESSURE: 1404000 53.6612 152.199 70.1094 152.199 62.6272 -40.4214 70.1091 -40.4224 63.0343 GPRESSURE: 1404000 79.4154 181.846 60.8231 144.82 84.2364 -2.92882 1.76049 -34.3665 106.81 PRESSAVG: 1404000 16.1814 0.646733 -1.89254 0.646724 -6.70795 14.318 -1.89257 14.318 2.59933 GPRESSAVG: 1404000 15.8226 0.638625 -2.41674 0.581948 -6.62317 14.5809 -1.76771 14.2673 2.57913 TIMING: 1404000 CPU: 3646.24, 0.00256767/step Wall: 3646.24, 0.00256767/step, 6.13102 hours remaining, 211.484375 MB of memory in use. ENERGY: 1404000 588.3628 1731.3640 1758.7939 98.3639 -212992.2269 18641.4586 0.0000 0.0000 34711.0255 -155462.8581 301.0320 -190173.8836 -155364.9984 299.0261 59.7742 90.1539 561139.5458 4.0243 3.9262 LDB: ============= START OF LOAD BALANCING ============== 3650.27 LDB: ============== END OF LOAD BALANCING =============== 3650.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3650.28 LDB: ============= START OF LOAD BALANCING ============== 3650.53 LDB: Largest compute 5795 load 0.021017 is 17.7% of average load 0.119033 LDB: Average compute 0.001343 is 1.1% of average load 0.119033 LDB: TIME 3650.54 LOAD: AVG 0.119033 MAX 0.16828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.512 MB LDB: TIME 3650.54 LOAD: AVG 0.119033 MAX 0.16828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: TIME 3650.54 LOAD: AVG 0.119033 MAX 0.16828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: ============== END OF LOAD BALANCING =============== 3650.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3650.54 PRESSURE: 1405000 -20.9744 -43.2287 211.684 -43.2286 -192.32 -68.451 211.683 -68.4528 104.678 GPRESSURE: 1405000 -4.5385 -30.55 210.504 -39.2131 -156.3 -33.9978 165.314 -60.5922 161.3 PRESSAVG: 1405000 6.35417 -19.884 -12.8092 -19.8839 11.0809 8.91101 -12.8092 8.91096 -13.6926 GPRESSAVG: 1405000 6.71065 -20.3409 -12.2786 -19.742 10.7451 8.41671 -13.1888 9.29774 -13.6489 TIMING: 1405000 CPU: 3648.82, 0.00258431/step Wall: 3648.82, 0.00258431/step, 6.17004 hours remaining, 210.511719 MB of memory in use. ENERGY: 1405000 591.5617 1773.7525 1736.8787 107.2909 -212404.2729 18253.6413 0.0000 0.0000 34290.3778 -155650.7701 297.3839 -189941.1480 -155563.4145 298.8236 -36.2053 0.1538 559774.5427 1.2475 1.2690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1405000 WRITING COORDINATES TO DCD FILE MD.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: 1406000 -146.74 47.9431 -29.2982 47.9419 -25.1818 -147.276 -29.298 -147.275 38.3679 GPRESSURE: 1406000 -101.358 57.318 -13.7935 98.9785 4.37892 -154.716 -24.6632 -77.5854 83.5952 PRESSAVG: 1406000 23.2454 -2.78539 8.69562 -2.78538 24.1275 8.45618 8.6956 8.45619 -56.2467 GPRESSAVG: 1406000 23.2423 -2.58272 8.27221 -2.98305 24.261 8.66562 8.70905 8.68366 -56.1705 TIMING: 1406000 CPU: 3651.48, 0.00266079/step Wall: 3651.48, 0.00266079/step, 6.35189 hours remaining, 210.710938 MB of memory in use. ENERGY: 1406000 572.6583 1793.0559 1752.5898 104.2719 -212274.9287 18183.7757 0.0000 0.0000 34698.8537 -155169.7235 300.9265 -189868.5772 -155068.1506 298.8686 -44.5180 -4.4612 560932.9510 -2.9579 -2.8891 PRESSURE: 1407000 218.195 17.9567 -47.6974 17.9568 115.155 101.734 -47.6971 101.733 -69.9213 GPRESSURE: 1407000 235.213 6.17026 -60.7739 52.0795 122.947 139.338 -151.715 89.9919 3.00749 PRESSAVG: 1407000 -1.63872 11.5335 -25.855 11.5335 -3.28032 7.24488 -25.855 7.24484 6.08472 GPRESSAVG: 1407000 -1.74387 11.3888 -25.655 11.4199 -3.2823 7.01633 -26.0451 7.1372 5.95144 TIMING: 1407000 CPU: 3654.06, 0.00257293/step Wall: 3654.06, 0.00257293/step, 6.14144 hours remaining, 210.812500 MB of memory in use. ENERGY: 1407000 575.1469 1753.5369 1726.5571 109.9841 -212408.8598 18423.8357 0.0000 0.0000 34352.3120 -155467.4870 297.9211 -189819.7989 -155372.9301 299.2125 87.8098 120.3894 562946.3783 0.3886 0.3084 PRESSURE: 1408000 -218.634 -9.5003 17.6595 -9.50058 197.69 45.8698 17.6602 45.8684 269.175 GPRESSURE: 1408000 -149.994 16.0545 65.7274 -69.7997 180.484 43.7685 25.9502 27.3231 325.498 PRESSAVG: 1408000 14.72 1.83957 -15.8742 1.83956 -3.73524 -10.9955 -15.8742 -10.9955 0.440105 GPRESSAVG: 1408000 14.8398 1.7469 -15.8295 2.32933 -3.8777 -10.7836 -15.1779 -11.2768 0.217624 TIMING: 1408000 CPU: 3656.62, 0.00256369/step Wall: 3656.62, 0.00256369/step, 6.11868 hours remaining, 210.812500 MB of memory in use. ENERGY: 1408000 601.7222 1832.5450 1711.2812 93.6833 -212981.8312 18636.7539 0.0000 0.0000 34527.3086 -155578.5370 299.4387 -190105.8456 -155481.1605 298.7665 82.7439 118.6629 559792.4553 3.8083 3.7266 LDB: ============= START OF LOAD BALANCING ============== 3660.65 LDB: ============== END OF LOAD BALANCING =============== 3660.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3660.66 LDB: ============= START OF LOAD BALANCING ============== 3660.91 LDB: Largest compute 5795 load 0.022200 is 18.7% of average load 0.118980 LDB: Average compute 0.001333 is 1.1% of average load 0.118980 LDB: TIME 3660.92 LOAD: AVG 0.11898 MAX 0.168206 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.613 MB LDB: TIME 3660.92 LOAD: AVG 0.11898 MAX 0.168206 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.613 MB LDB: TIME 3660.92 LOAD: AVG 0.11898 MAX 0.168206 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3660.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3660.92 PRESSURE: 1409000 211.327 -69.5041 46.7185 -69.5048 91.1338 -58.0084 46.718 -58.0089 93.4738 GPRESSURE: 1409000 218.886 -114.517 29.9332 11.7402 109.865 -102.377 -33.3616 -5.93388 158.143 PRESSAVG: 1409000 -9.90622 -3.44783 -0.278157 -3.44779 29.0215 -6.6835 -0.278198 -6.68351 -2.90521 GPRESSAVG: 1409000 -10.0825 -3.4512 -0.164597 -3.33302 29.0482 -6.78989 -0.848484 -7.02994 -2.77506 TIMING: 1409000 CPU: 3659.2, 0.00258269/step Wall: 3659.2, 0.00258269/step, 6.16331 hours remaining, 211.007812 MB of memory in use. ENERGY: 1409000 566.0276 1799.7957 1716.1086 95.9092 -213310.0230 18685.6865 0.0000 0.0000 34459.8709 -155986.6245 298.8539 -190446.4954 -155893.0590 297.9586 131.9781 162.2980 560562.1149 5.4034 5.3969 PRESSURE: 1410000 -91.6103 34.8238 -125.084 34.8239 -284.346 -39.7063 -125.085 -39.7066 -263.855 GPRESSURE: 1410000 -70.4029 4.09705 -14.7145 54.625 -204.727 -81.1806 -109.102 19.1062 -251.173 PRESSAVG: 1410000 2.77883 -3.67702 -26.9527 -3.67702 -2.62681 -2.80219 -26.9527 -2.80217 -6.59806 GPRESSAVG: 1410000 2.86405 -3.73891 -26.906 -3.45045 -2.50969 -2.98701 -26.6086 -2.53388 -6.70837 TIMING: 1410000 CPU: 3661.76, 0.00256308/step Wall: 3661.76, 0.00256308/step, 6.1158 hours remaining, 211.007812 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: 1410000 616.1036 1777.4531 1754.0808 102.3053 -212372.7699 18074.3260 0.0000 0.0000 34412.5034 -155635.9977 298.4431 -190048.5011 -155536.6946 297.8750 -213.2707 -175.4342 561552.6408 -2.1487 -2.1180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1410000 WRITING COORDINATES TO DCD FILE MD.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 -106.549 -188.446 -48.2018 -188.446 77.5418 -83.3946 -48.2017 -83.3944 95.1588 GPRESSURE: 1411000 -79.2875 -80.5066 -35.2373 -197.317 113.415 -6.95361 -13.9403 -140.861 124.317 PRESSAVG: 1411000 5.37062 -6.19601 -0.312012 -6.19602 -14.1976 -31.6962 -0.31202 -31.6962 -0.94308 GPRESSAVG: 1411000 5.3214 -5.65451 -0.257254 -6.64291 -14.4952 -31.6356 -0.0658949 -31.9438 -0.472728 TIMING: 1411000 CPU: 3664.37, 0.00260095/step Wall: 3664.37, 0.00260095/step, 6.20543 hours remaining, 211.007812 MB of memory in use. ENERGY: 1411000 583.3729 1836.6790 1717.6276 99.2592 -212418.3351 18285.1690 0.0000 0.0000 34452.6931 -155443.5344 298.7916 -189896.2274 -155352.4598 298.7082 22.0504 52.8149 562284.9976 -3.2567 -3.2155 PRESSURE: 1412000 123.472 78.9465 -22.7418 78.9462 17.8342 -28.641 -22.7414 -28.642 -184.889 GPRESSURE: 1412000 134.151 148.372 8.96419 62.8364 53.4691 13.2424 -81.6093 -105.993 -137.718 PRESSAVG: 1412000 34.6843 -18.7466 2.74611 -18.7466 -2.50645 14.9701 2.74611 14.97 -20.6659 GPRESSAVG: 1412000 34.8553 -19.0727 2.46408 -18.6598 -2.52139 15.1849 2.98192 14.6375 -20.7041 TIMING: 1412000 CPU: 3666.94, 0.00257274/step Wall: 3666.94, 0.00257274/step, 6.13741 hours remaining, 211.007812 MB of memory in use. ENERGY: 1412000 567.6236 1785.2107 1724.4048 89.5778 -212860.1739 18443.8484 0.0000 0.0000 34406.2125 -155843.2960 298.3885 -190249.5085 -155747.2102 298.3706 -14.5277 16.6340 562959.2621 3.8373 3.8766 LDB: ============= START OF LOAD BALANCING ============== 3670.98 LDB: ============== END OF LOAD BALANCING =============== 3670.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3670.98 LDB: ============= START OF LOAD BALANCING ============== 3671.24 LDB: Largest compute 5795 load 0.022208 is 18.7% of average load 0.118956 LDB: Average compute 0.001325 is 1.1% of average load 0.118956 LDB: TIME 3671.24 LOAD: AVG 0.118956 MAX 0.168147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.758 MB LDB: TIME 3671.24 LOAD: AVG 0.118956 MAX 0.168147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: TIME 3671.24 LOAD: AVG 0.118956 MAX 0.168147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3671.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3671.25 PRESSURE: 1413000 -450.715 -111.222 70.3964 -111.221 -283.122 77.828 70.3965 77.8298 -178.714 GPRESSURE: 1413000 -402.933 -136.177 109.35 -106.793 -254.818 38.4097 129.492 88.9861 -146.103 PRESSAVG: 1413000 -16.1863 2.3176 -6.58117 2.31754 34.6487 -3.35294 -6.58117 -3.35292 -2.16544 GPRESSAVG: 1413000 -16.4134 2.76954 -6.56338 2.11819 35.0323 -3.95161 -6.59011 -2.84938 -2.07567 TIMING: 1413000 CPU: 3669.52, 0.00257815/step Wall: 3669.52, 0.00257815/step, 6.1496 hours remaining, 212.765625 MB of memory in use. ENERGY: 1413000 612.2146 1738.5375 1719.9822 92.5952 -211991.7066 17837.5354 0.0000 0.0000 34434.0440 -155556.7977 298.6299 -189990.8417 -155462.4377 298.5976 -304.1836 -267.9513 562006.8269 5.4323 5.5144 PRESSURE: 1414000 -483.332 140.436 2.47858 140.438 -154.351 93.6983 2.4773 93.6973 13.3863 GPRESSURE: 1414000 -449.075 110.514 -44.7777 175.258 -64.5578 92.7019 53.567 140.239 -11.1374 PRESSAVG: 1414000 -26.955 -2.04126 -13.5754 -2.04126 7.4785 -4.11822 -13.5753 -4.11826 36.3578 GPRESSAVG: 1414000 -26.7559 -2.1517 -13.1133 -2.02962 7.2962 -4.15669 -13.8982 -3.93077 36.1627 TIMING: 1414000 CPU: 3672.08, 0.00256703/step Wall: 3672.08, 0.00256703/step, 6.12236 hours remaining, 212.968750 MB of memory in use. ENERGY: 1414000 607.5731 1752.1912 1717.7672 110.4643 -212403.2784 18172.4858 0.0000 0.0000 34179.0034 -155863.7935 296.4180 -190042.7968 -155769.0459 297.8676 -208.0992 -174.9234 561613.5168 5.6271 5.5677 PRESSURE: 1415000 162.182 -48.5843 136.121 -48.5847 255.128 105.768 136.121 105.766 -201.88 GPRESSURE: 1415000 207.775 -31.4205 77.7827 -15.1648 253.367 168.002 141.317 126.945 -139.899 PRESSAVG: 1415000 9.50914 -19.7751 8.65969 -19.7751 -23.6802 34.1137 8.65968 34.1137 16.3935 GPRESSAVG: 1415000 9.32877 -20.1148 7.97867 -19.655 -23.5311 34.2293 8.87858 34.0291 16.5131 TIMING: 1415000 CPU: 3674.65, 0.0025641/step Wall: 3674.65, 0.0025641/step, 6.11466 hours remaining, 212.968750 MB of memory in use. ENERGY: 1415000 599.5549 1776.5978 1746.6123 102.8640 -212946.5516 18573.0734 0.0000 0.0000 34260.5842 -155887.2650 297.1256 -190147.8492 -155788.6059 297.4601 71.8102 107.0812 561768.5043 0.7408 0.7702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1415000 WRITING COORDINATES TO DCD FILE MD.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 -58.2901 43.9427 -37.7165 43.9428 93.4075 -2.11004 -37.7161 -2.11056 -24.5988 GPRESSURE: 1416000 -53.9304 -3.55345 -10.5347 -6.7382 112.334 -65.8453 -27.6867 98.9742 55.8164 PRESSAVG: 1416000 5.67664 -3.50725 33.5188 -3.50725 -7.67308 19.9738 33.5187 19.9738 -2.23098 GPRESSAVG: 1416000 5.74317 -3.33866 34.1268 -3.0915 -7.87087 20.0095 33.1992 19.6189 -1.84696 TIMING: 1416000 CPU: 3677.24, 0.00258884/step Wall: 3677.24, 0.00258884/step, 6.17295 hours remaining, 212.968750 MB of memory in use. ENERGY: 1416000 615.4288 1748.2621 1733.9784 96.2139 -212348.2460 18331.5948 0.0000 0.0000 34220.5276 -155602.2403 296.7782 -189822.7679 -155514.8926 298.0356 3.5062 38.0734 562853.4680 -1.4091 -1.3249 LDB: ============= START OF LOAD BALANCING ============== 3681.27 LDB: ============== END OF LOAD BALANCING =============== 3681.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3681.27 LDB: ============= START OF LOAD BALANCING ============== 3681.53 LDB: Largest compute 5795 load 0.022078 is 18.5% of average load 0.119022 LDB: Average compute 0.001335 is 1.1% of average load 0.119022 LDB: TIME 3681.54 LOAD: AVG 0.119022 MAX 0.167427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.516 MB LDB: TIME 3681.54 LOAD: AVG 0.119022 MAX 0.167427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: TIME 3681.54 LOAD: AVG 0.119022 MAX 0.167427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3681.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3681.54 PRESSURE: 1417000 -51.8969 -103.029 -13.7693 -103.029 -163.55 -33.29 -13.7688 -33.2901 115.667 GPRESSURE: 1417000 5.01087 -116.479 20.7104 -82.0142 -114.667 -15.2692 6.24482 -38.1764 97.548 PRESSAVG: 1417000 8.23249 4.44146 5.09625 4.44145 -10.7087 -1.68615 5.09628 -1.68617 9.95378 GPRESSAVG: 1417000 8.28611 4.05862 5.16049 4.25873 -10.3528 -1.42257 5.05797 -1.54813 9.59537 TIMING: 1417000 CPU: 3679.82, 0.00257998/step Wall: 3679.82, 0.00257998/step, 6.15109 hours remaining, 212.632812 MB of memory in use. ENERGY: 1417000 591.1904 1803.2514 1727.8481 90.7089 -212350.0175 18168.6027 0.0000 0.0000 34202.9305 -155765.4855 296.6256 -189968.4160 -155666.7639 298.1341 -33.2603 -4.0360 561601.6271 2.4925 2.5096 PRESSURE: 1418000 -213.204 -78.2275 -58.7953 -78.2268 105.579 -37.8385 -58.7965 -37.8395 142.508 GPRESSURE: 1418000 -168.642 -28.6862 -28.0626 -90.891 145.036 -96.9241 -71.6943 -38.2752 150.359 PRESSAVG: 1418000 -7.3016 25.7515 40.0463 25.7515 -30.5934 -26.1938 40.0464 -26.1938 31.3031 GPRESSAVG: 1418000 -7.46269 25.8741 39.9517 25.2794 -30.4434 -26.641 40.0193 -26.053 31.4685 TIMING: 1418000 CPU: 3682.38, 0.00256666/step Wall: 3682.38, 0.00256666/step, 6.11864 hours remaining, 212.632812 MB of memory in use. ENERGY: 1418000 568.0212 1806.0800 1739.7993 104.4492 -212642.8322 18229.2014 0.0000 0.0000 34593.7275 -155601.5536 300.0147 -190195.2812 -155512.9032 298.2162 11.6279 42.2511 561239.0779 -2.1973 -2.1458 PRESSURE: 1419000 -147.049 -40.2451 -58.4825 -40.2454 25.0142 36.7682 -58.4816 36.7682 190.268 GPRESSURE: 1419000 -42.536 -60.9745 -20.2926 -27.9479 39.0658 -17.5235 -21.0167 39.047 182.836 PRESSAVG: 1419000 -45.1954 14.7707 4.06032 14.7706 28.2051 -16.0929 4.06028 -16.093 23.1915 GPRESSAVG: 1419000 -45.1103 14.7124 3.88091 14.7304 28.3538 -15.7263 4.09634 -16.2782 23.0587 TIMING: 1419000 CPU: 3684.95, 0.00256452/step Wall: 3684.95, 0.00256452/step, 6.11281 hours remaining, 212.632812 MB of memory in use. ENERGY: 1419000 627.1584 1774.9517 1748.5218 98.4309 -212597.8052 18461.0467 0.0000 0.0000 34619.8832 -155267.8126 300.2416 -189887.6958 -155174.4438 299.6313 22.7446 59.7887 561937.4123 2.0671 2.1007 PRESSURE: 1420000 249.21 -8.15224 -104.842 -8.15162 -4.97846 66.5665 -104.843 66.5662 222.455 GPRESSURE: 1420000 236.896 -40.6109 -168.524 36.2823 46.8158 133.268 -34.0902 137.203 262.71 PRESSAVG: 1420000 -4.70779 -2.08274 -10.0622 -2.08272 12.2949 -7.24267 -10.0622 -7.2427 -3.87923 GPRESSAVG: 1420000 -4.63311 -1.92062 -9.98578 -1.728 11.9634 -6.91865 -9.91745 -6.84348 -3.56666 TIMING: 1420000 CPU: 3687.52, 0.00257339/step Wall: 3687.52, 0.00257339/step, 6.13324 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: 1420000 617.7027 1800.3051 1757.6771 103.5696 -212380.3731 18278.6549 0.0000 0.0000 34560.0366 -155262.4270 299.7226 -189822.4636 -155173.1719 299.7092 155.5621 182.1407 561478.7719 1.2360 1.2545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1420000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1420000 WRITING COORDINATES TO RESTART FILE AT STEP 1420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3691.65 LDB: ============== END OF LOAD BALANCING =============== 3691.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3691.65 LDB: ============= START OF LOAD BALANCING ============== 3691.91 LDB: Largest compute 5795 load 0.022472 is 18.9% of average load 0.118973 LDB: Average compute 0.001341 is 1.1% of average load 0.118973 LDB: TIME 3691.91 LOAD: AVG 0.118973 MAX 0.168753 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.004 MB LDB: TIME 3691.91 LOAD: AVG 0.118973 MAX 0.168753 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: TIME 3691.91 LOAD: AVG 0.118973 MAX 0.168753 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: ============== END OF LOAD BALANCING =============== 3691.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3691.92 PRESSURE: 1421000 108.992 -154.943 -25.1299 -154.942 172.35 -66.2168 -25.1299 -66.2189 5.34335 GPRESSURE: 1421000 116.31 -155.756 -18.872 -118.737 256.059 -161.805 32.7436 -179.915 10.7311 PRESSAVG: 1421000 55.1298 6.23003 -12.9801 6.23006 -7.41268 14.1869 -12.9801 14.1869 -42.2448 GPRESSAVG: 1421000 54.8736 5.65547 -12.8592 6.31376 -7.39743 14.0239 -13.1821 13.653 -42.1801 TIMING: 1421000 CPU: 3690.2, 0.00268119/step Wall: 3690.2, 0.00268119/step, 6.38941 hours remaining, 211.484375 MB of memory in use. ENERGY: 1421000 620.9637 1768.5254 1742.4454 112.1738 -212442.6408 18553.5884 0.0000 0.0000 34485.8045 -155159.1396 299.0788 -189644.9441 -155063.7347 299.7421 95.5618 127.7002 561606.3039 1.8241 1.7654 PRESSURE: 1422000 152.112 -54.2004 59.0522 -54.2003 -34.4569 -39.8213 59.0521 -39.82 315.789 GPRESSURE: 1422000 143.777 -49.8929 54.8237 -23.7567 31.5702 72.9822 115.097 -53.5585 355.903 PRESSAVG: 1422000 0.158863 5.18322 -16.4294 5.18323 27.7774 -22.4405 -16.4294 -22.4405 -13.141 GPRESSAVG: 1422000 0.509049 5.15507 -16.4443 5.3117 27.458 -22.795 -16.3493 -21.846 -13.075 TIMING: 1422000 CPU: 3692.77, 0.0025692/step Wall: 3692.77, 0.0025692/step, 6.12182 hours remaining, 211.484375 MB of memory in use. ENERGY: 1422000 598.8176 1771.6036 1733.1159 99.7858 -212698.1588 18676.1933 0.0000 0.0000 34475.1881 -155343.4546 298.9867 -189818.6427 -155251.0160 299.3621 144.4813 177.0832 563753.8744 4.9317 4.9640 PRESSURE: 1423000 46.5995 -124.809 158.849 -124.81 -37.3866 70.0952 158.848 70.0956 -76.4985 GPRESSURE: 1423000 54.4852 -107.919 186.263 -135.014 26.7126 75.1874 101.563 49.5831 -47.2589 PRESSAVG: 1423000 18.5374 -21.0485 13.8818 -21.0485 -10.5316 21.144 13.8818 21.144 0.667291 GPRESSAVG: 1423000 18.7494 -20.6667 13.7845 -21.397 -10.3705 21.4261 13.7911 21.0071 0.518757 TIMING: 1423000 CPU: 3695.34, 0.00257284/step Wall: 3695.34, 0.00257284/step, 6.1298 hours remaining, 211.484375 MB of memory in use. ENERGY: 1423000 598.4482 1732.4443 1748.4696 102.4123 -212291.5989 18194.8634 0.0000 0.0000 34501.3920 -155413.5691 299.2140 -189914.9611 -155328.9050 299.1029 -22.4286 11.3130 560154.7126 2.8910 2.9659 PRESSURE: 1424000 -89.0619 89.2987 -14.499 89.2989 -45.8231 24.1806 -14.4992 24.1817 -253.895 GPRESSURE: 1424000 -22.3802 126.735 -33.0519 8.37553 -31.3193 -18.7553 -50.7878 19.6066 -224.315 PRESSAVG: 1424000 -10.8176 -6.91496 -24.0227 -6.91497 30.7277 -18.5851 -24.0227 -18.5851 -3.75546 GPRESSAVG: 1424000 -11.1446 -7.12598 -24.1064 -6.52583 30.6046 -19.0214 -23.7229 -18.8244 -3.33612 TIMING: 1424000 CPU: 3697.91, 0.00256675/step Wall: 3697.91, 0.00256675/step, 6.11457 hours remaining, 211.484375 MB of memory in use. ENERGY: 1424000 597.9638 1753.0010 1731.7665 104.3793 -212046.3343 18116.9593 0.0000 0.0000 34358.2191 -155384.0453 297.9723 -189742.2644 -155295.8449 299.2248 -129.5933 -92.6713 561731.6101 5.3849 5.3746 LDB: ============= START OF LOAD BALANCING ============== 3701.95 LDB: ============== END OF LOAD BALANCING =============== 3701.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3701.95 LDB: ============= START OF LOAD BALANCING ============== 3702.21 LDB: Largest compute 5795 load 0.023121 is 19.4% of average load 0.119027 LDB: Average compute 0.001341 is 1.1% of average load 0.119027 LDB: TIME 3702.21 LOAD: AVG 0.119027 MAX 0.167346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 3702.21 LOAD: AVG 0.119027 MAX 0.167346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 3702.21 LOAD: AVG 0.119027 MAX 0.167346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3702.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3702.22 PRESSURE: 1425000 40.2958 -48.3325 -2.22226 -48.3334 128.408 -17.0575 -2.2224 -17.0573 93.5808 GPRESSURE: 1425000 72.1619 -5.93653 54.1615 -65.7847 143.901 8.20093 -16.5467 2.13151 146.847 PRESSAVG: 1425000 -15.7627 -3.89585 -8.95475 -3.89586 22.9633 -4.45792 -8.95474 -4.45783 7.82729 GPRESSAVG: 1425000 -15.8504 -3.56551 -9.14005 -4.39065 23.0803 -3.89951 -8.83894 -4.38008 7.77835 TIMING: 1425000 CPU: 3700.49, 0.00258187/step Wall: 3700.49, 0.00258187/step, 6.14988 hours remaining, 211.484375 MB of memory in use. ENERGY: 1425000 608.1598 1776.5840 1735.2192 102.8420 -212098.6220 18336.0098 0.0000 0.0000 34522.1758 -155017.6314 299.3942 -189539.8071 -154923.4146 300.0645 87.4282 120.9698 560933.1111 5.0093 5.0028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1425000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1425000 WRITING COORDINATES TO RESTART FILE AT STEP 1425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1426000 151.541 -66.4642 -184.785 -66.4646 30.6526 -45.2702 -184.785 -45.2707 271.484 GPRESSURE: 1426000 253.452 -76.2026 -155.891 -42.1212 67.6463 -5.97688 -143.03 -77.8893 239.724 PRESSAVG: 1426000 -20.5745 20.3878 -60.8469 20.3878 21.8519 -14.8255 -60.8469 -14.8254 -17.3803 GPRESSAVG: 1426000 -20.6167 20.7286 -60.6321 19.9908 21.6616 -14.9395 -61.1749 -14.9943 -17.2933 TIMING: 1426000 CPU: 3703.09, 0.00259561/step Wall: 3703.09, 0.00259561/step, 6.18187 hours remaining, 211.484375 MB of memory in use. ENERGY: 1426000 608.0706 1783.0813 1747.9643 104.4024 -212570.7703 18573.2559 0.0000 0.0000 34629.1514 -155124.8443 300.3220 -189753.9958 -155039.0171 299.5749 151.2258 186.9406 561417.6659 -5.3677 -5.4161 PRESSURE: 1427000 -89.5563 123.395 73.3182 123.395 -258.905 -11.1538 73.3185 -11.1538 -67.7006 GPRESSURE: 1427000 -27.2186 166.245 109.903 103.125 -233.489 -18.9552 19.2831 15.9235 -39.1812 PRESSAVG: 1427000 -9.93856 3.81654 2.61885 3.81654 8.89405 -19.0672 2.61883 -19.0672 18.8948 GPRESSAVG: 1427000 -10.0886 3.71997 2.37056 4.05364 9.04914 -18.9691 2.83993 -18.8522 18.8121 TIMING: 1427000 CPU: 3705.65, 0.00256082/step Wall: 3705.65, 0.00256082/step, 6.09831 hours remaining, 211.484375 MB of memory in use. ENERGY: 1427000 611.5661 1744.3943 1733.9235 95.9992 -212157.6666 18127.0005 0.0000 0.0000 34485.5803 -155359.2027 299.0768 -189844.7830 -155265.9014 299.4531 -138.7206 -99.9631 562383.6880 5.9501 5.9242 PRESSURE: 1428000 25.1761 -16.2852 11.4689 -16.2856 28.6444 148.622 11.4687 148.623 -75.7657 GPRESSURE: 1428000 7.68307 -51.6219 35.3496 16.5898 72.3439 119.326 1.17992 181.496 -15.5289 PRESSAVG: 1428000 12.8964 -19.4526 -28.8471 -19.4526 -8.47263 -7.43661 -28.8471 -7.43659 13.0342 GPRESSAVG: 1428000 13.0045 -19.5658 -28.5569 -19.1544 -8.37525 -7.37074 -28.8913 -8.11519 12.8289 TIMING: 1428000 CPU: 3708.21, 0.00256346/step Wall: 3708.21, 0.00256346/step, 6.10389 hours remaining, 211.484375 MB of memory in use. ENERGY: 1428000 591.1685 1804.5173 1721.7854 113.0820 -212144.8626 18318.1769 0.0000 0.0000 34315.2762 -155280.8563 297.5999 -189596.1325 -155187.0748 299.1884 -7.3150 21.4993 561995.4315 5.8193 5.8194 LDB: ============= START OF LOAD BALANCING ============== 3712.25 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3712.25 LDB: =============== DONE WITH MIGRATION ================ 3712.25 LDB: ============= START OF LOAD BALANCING ============== 3712.5 LDB: Largest compute 5795 load 0.023026 is 19.3% of average load 0.119064 LDB: Average compute 0.001341 is 1.1% of average load 0.119064 LDB: TIME 3712.51 LOAD: AVG 0.119064 MAX 0.166436 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.203 MB LDB: TIME 3712.51 LOAD: AVG 0.119064 MAX 0.166436 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: TIME 3712.51 LOAD: AVG 0.119064 MAX 0.166436 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: ============== END OF LOAD BALANCING =============== 3712.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3712.51 PRESSURE: 1429000 -83.8112 -1.10588 141.563 -1.10639 64.375 -159.264 141.561 -159.264 262.595 GPRESSURE: 1429000 32.7432 11.4088 143.719 -49.4178 49.5945 -128.223 213.493 -167.834 245.902 PRESSAVG: 1429000 -15.0266 0.2945 -0.935947 0.294502 -24.5476 14.6238 -0.93594 14.6238 48.0495 GPRESSAVG: 1429000 -15.0561 0.496109 -1.36572 0.0084843 -24.734 14.4939 -0.901627 14.9158 48.1365 TIMING: 1429000 CPU: 3710.78, 0.00256942/step Wall: 3710.78, 0.00256942/step, 6.11736 hours remaining, 210.203125 MB of memory in use. ENERGY: 1429000 561.4404 1799.0634 1775.0570 95.5113 -212368.6343 18254.6739 0.0000 0.0000 34627.3267 -155255.5616 300.3061 -189882.8883 -155166.0326 299.3610 81.0529 109.4132 561266.2957 2.8251 2.7821 WRITING COORDINATES TO DCD FILE MD.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 19.5643 -73.8731 -73.232 -73.8722 67.06 -157.576 -73.2324 -157.575 123.259 GPRESSURE: 1430000 15.919 -32.5947 -50.0266 -111.641 140.41 -115.984 -99.8587 -192.513 156.511 PRESSAVG: 1430000 38.3997 1.70799 -2.12497 1.70802 12.0806 9.2754 -2.12497 9.27538 -54.3102 GPRESSAVG: 1430000 38.3804 1.4836 -2.09904 2.01964 11.724 9.13922 -2.15846 9.55832 -54.0339 TIMING: 1430000 CPU: 3713.56, 0.00277395/step Wall: 3713.56, 0.00277395/step, 6.60354 hours remaining, 210.406250 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: 1430000 616.4635 1813.7574 1766.8490 96.9907 -212513.7001 18389.7196 0.0000 0.0000 34372.6096 -155457.3103 298.0971 -189829.9199 -155376.0322 300.0223 69.9609 104.2801 560971.2883 -1.2766 -1.3098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1430000 PRESSURE: 1431000 -34.1871 -23.7194 18.1153 -23.7189 -100.031 91.8018 18.1153 91.8027 -133.225 GPRESSURE: 1431000 -28.0111 -58.5519 -20.8501 35.1264 -66.4798 90.2843 32.4653 21.5398 -79.0691 PRESSAVG: 1431000 12.0864 13.2762 -22.1758 13.2761 -8.30208 -11.3976 -22.1759 -11.3975 0.0382307 GPRESSAVG: 1431000 11.9375 13.3865 -22.2954 13.605 -8.04026 -11.1392 -22.0012 -12.129 -0.111997 TIMING: 1431000 CPU: 3716.13, 0.00257009/step Wall: 3716.13, 0.00257009/step, 6.11753 hours remaining, 210.406250 MB of memory in use. ENERGY: 1431000 610.7745 1776.1626 1736.1243 93.9807 -212248.4734 18201.3899 0.0000 0.0000 34485.5809 -155344.4605 299.0768 -189830.0414 -155246.5491 299.1389 -89.1476 -57.8534 561328.5980 1.2742 1.2617 PRESSURE: 1432000 -433.748 -121.84 -70.0451 -121.839 -302.44 162.033 -70.0462 162.033 -57.4001 GPRESSURE: 1432000 -354.196 -47.232 -114.637 -157.455 -244.469 153.916 16.6866 119.174 -98.7865 PRESSAVG: 1432000 -11.1967 -15.3256 -12.7531 -15.3256 28.9353 18.8661 -12.7531 18.8661 -7.19894 GPRESSAVG: 1432000 -11.1794 -15.4747 -12.4301 -15.6519 28.8715 18.3199 -13.0372 19.6804 -7.17638 TIMING: 1432000 CPU: 3718.69, 0.00256511/step Wall: 3718.69, 0.00256511/step, 6.10496 hours remaining, 210.406250 MB of memory in use. ENERGY: 1432000 617.2852 1789.0858 1769.1187 107.9257 -212226.0668 17995.0885 0.0000 0.0000 34284.9645 -155662.5984 297.3370 -189947.5630 -155575.5370 299.0189 -264.5291 -232.4836 561450.9080 3.5132 3.5052 LDB: ============= START OF LOAD BALANCING ============== 3722.73 LDB: ============== END OF LOAD BALANCING =============== 3722.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3722.73 LDB: ============= START OF LOAD BALANCING ============== 3722.99 LDB: Largest compute 5795 load 0.022706 is 19.1% of average load 0.119018 LDB: Average compute 0.001341 is 1.1% of average load 0.119018 LDB: TIME 3722.99 LOAD: AVG 0.119018 MAX 0.167283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 3722.99 LOAD: AVG 0.119018 MAX 0.167283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 3722.99 LOAD: AVG 0.119018 MAX 0.167283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: ============== END OF LOAD BALANCING =============== 3722.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3723 PRESSURE: 1433000 -249.834 104.116 -54.4091 104.117 89.8742 -42.717 -54.41 -42.7164 -74.1965 GPRESSURE: 1433000 -187.427 103.803 -30.5744 68.572 113.258 -56.9116 -33.029 -53.7607 -63.9297 PRESSAVG: 1433000 17.6581 -30.312 21.4999 -30.312 -25.3349 0.899163 21.4998 0.89918 22.806 GPRESSAVG: 1433000 17.6182 -30.2064 21.2714 -30.3289 -25.5471 0.958691 21.5088 0.665215 22.9545 TIMING: 1433000 CPU: 3721.27, 0.00257667/step Wall: 3721.27, 0.00257667/step, 6.13176 hours remaining, 211.226562 MB of memory in use. ENERGY: 1433000 633.4605 1757.0375 1725.5265 97.2772 -212811.4345 18413.8537 0.0000 0.0000 34437.1312 -155747.1478 298.6567 -190184.2790 -155654.9369 298.3820 -78.0521 -46.0329 561050.0071 5.0431 5.0085 PRESSURE: 1434000 -290.344 -106.441 -197.615 -106.442 -273.53 20.9031 -197.615 20.9042 -230.406 GPRESSURE: 1434000 -302.065 -71.1156 -185.242 -82.3161 -233.906 8.96271 -222.198 43.3722 -161.617 PRESSAVG: 1434000 -28.6661 21.5984 1.83654 21.5984 15.7489 16.4743 1.83656 16.4743 16.8469 GPRESSAVG: 1434000 -28.8144 21.7943 2.18079 21.4675 15.8627 16.7368 1.93457 16.5524 16.8334 TIMING: 1434000 CPU: 3723.82, 0.00255566/step Wall: 3723.82, 0.00255566/step, 6.08105 hours remaining, 211.226562 MB of memory in use. ENERGY: 1434000 624.0007 1816.0914 1775.2434 102.8835 -211882.1091 17928.6076 0.0000 0.0000 34432.5510 -155202.7314 298.6169 -189635.2824 -155119.3319 298.8458 -264.7602 -232.5293 563004.1002 1.3099 1.2939 PRESSURE: 1435000 92.971 25.7046 -93.8659 25.7036 63.4649 3.8394 -93.8654 3.83989 24.7308 GPRESSURE: 1435000 117.833 -18.6246 -165.609 44.0272 100.194 16.2412 -140.308 12.3812 64.7757 PRESSAVG: 1435000 22.5195 9.97817 14.0487 9.97814 -29.0918 4.56159 14.0487 4.56162 15.45 GPRESSAVG: 1435000 22.5764 9.73495 14.0517 10.0734 -28.8649 4.5274 13.5619 4.32253 15.4329 TIMING: 1435000 CPU: 3726.38, 0.0025565/step Wall: 3726.38, 0.0025565/step, 6.08234 hours remaining, 211.226562 MB of memory in use. ENERGY: 1435000 579.6540 1802.1861 1762.5069 97.5715 -212278.7356 18346.0563 0.0000 0.0000 34740.6984 -154950.0624 301.2894 -189690.7608 -154853.6114 300.2225 60.3889 94.2672 562590.2499 2.9592 3.0481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1435000 WRITING COORDINATES TO DCD FILE MD.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 22.17 -59.4021 12.0783 -59.4004 -159.09 -111.327 12.0779 -111.327 -206.831 GPRESSURE: 1436000 92.2482 -103.813 -81.1663 -46.4452 -157.434 -140.154 67.7062 -27.4902 -186.279 PRESSAVG: 1436000 19.6602 1.21291 -12.8513 1.21293 -0.892679 6.37973 -12.8513 6.37977 -12.3764 GPRESSAVG: 1436000 19.3912 1.29804 -12.8705 1.04981 -0.453257 6.16654 -12.4195 6.6339 -12.4313 TIMING: 1436000 CPU: 3731.01, 0.0046308/step Wall: 3731.01, 0.0046308/step, 11.0162 hours remaining, 211.226562 MB of memory in use. ENERGY: 1436000 563.3375 1763.8068 1748.4518 115.7848 -211816.0798 18052.6304 0.0000 0.0000 34518.8522 -155053.2163 299.3654 -189572.0685 -154958.0417 300.0486 -114.5837 -83.8217 563178.0602 2.1304 2.1689 LDB: ============= START OF LOAD BALANCING ============== 3735.05 LDB: ============== END OF LOAD BALANCING =============== 3735.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3735.05 LDB: ============= START OF LOAD BALANCING ============== 3735.31 LDB: Largest compute 5795 load 0.022650 is 19.0% of average load 0.119041 LDB: Average compute 0.001329 is 1.1% of average load 0.119041 LDB: TIME 3735.31 LOAD: AVG 0.119041 MAX 0.167692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.258 MB LDB: TIME 3735.31 LOAD: AVG 0.119041 MAX 0.167692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 3735.31 LOAD: AVG 0.119041 MAX 0.167692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3735.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3735.32 PRESSURE: 1437000 -125.087 -49.0116 -1.41385 -49.0123 -75.8038 -84.4596 -1.41393 -84.4603 189.112 GPRESSURE: 1437000 -115.272 -7.83546 -89.9083 -45.2769 -51.4117 -4.51558 11.8417 -40.6808 252.948 PRESSAVG: 1437000 16.2957 -17.009 19.3769 -17.0091 -20.9883 -23.6199 19.3769 -23.6199 5.80839 GPRESSAVG: 1437000 16.3908 -17.1181 18.9408 -17.0404 -21.1822 -23.194 19.0067 -23.2583 5.85253 TIMING: 1437000 CPU: 3733.59, 0.00257526/step Wall: 3733.59, 0.00257526/step, 6.12555 hours remaining, 210.062500 MB of memory in use. ENERGY: 1437000 605.6964 1776.3603 1786.2497 112.7254 -212602.0475 18314.2044 0.0000 0.0000 34497.3776 -155509.4338 299.1791 -190006.8114 -155414.4862 299.0097 -3.9261 28.7547 560613.7067 0.3719 0.3537 PRESSURE: 1438000 -126.325 66.952 -39.1144 66.9521 -164.886 67.2248 -39.114 67.2253 -105.785 GPRESSURE: 1438000 -88.0329 102.612 52.146 61.5007 -144.09 119.533 -110.525 79.8931 -69.9273 PRESSAVG: 1438000 -11.9998 25.8417 -3.09129 25.8417 15.6696 6.71375 -3.09128 6.7137 0.277256 GPRESSAVG: 1438000 -12.1668 25.9963 -2.8141 25.9309 15.7493 6.31467 -2.90801 6.50727 0.375445 TIMING: 1438000 CPU: 3736.14, 0.00255232/step Wall: 3736.14, 0.00255232/step, 6.07027 hours remaining, 210.062500 MB of memory in use. ENERGY: 1438000 648.8890 1795.1244 1719.3168 99.6298 -212482.7404 18319.5406 0.0000 0.0000 34479.0306 -155421.2092 299.0200 -189900.2399 -155332.5354 299.4192 -132.3323 -100.6834 562332.4015 1.3157 1.3193 PRESSURE: 1439000 63.9085 111.393 116.03 111.394 -110.147 150.358 116.031 150.356 -188.581 GPRESSURE: 1439000 56.6053 107.532 32.4715 67.9822 -41.0861 214.23 200.971 148.238 -146.1 PRESSAVG: 1439000 8.861 -5.32594 5.17122 -5.32591 -15.2879 12.5033 5.1712 12.5033 1.93184 GPRESSAVG: 1439000 8.93456 -5.53355 4.94138 -5.56582 -15.2801 12.9098 5.35273 12.7424 1.99972 TIMING: 1439000 CPU: 3738.7, 0.00255854/step Wall: 3738.7, 0.00255854/step, 6.08434 hours remaining, 210.062500 MB of memory in use. ENERGY: 1439000 606.3716 1735.7449 1748.8305 112.3898 -212210.9579 18159.3310 0.0000 0.0000 34380.6277 -155467.6625 298.1666 -189848.2902 -155378.2101 298.4219 -78.2732 -43.5270 562992.6799 -1.4983 -1.4486 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1440000 WRITING COORDINATES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1440000 110.379 174.579 61.8812 174.578 40.2007 -19.3248 61.8818 -19.3247 69.4587 GPRESSURE: 1440000 115.365 126.963 88.5675 131.091 79.9006 -54.9946 7.74704 -10.9222 125.049 PRESSAVG: 1440000 43.6573 18.9874 0.715528 18.9874 -16.7629 31.8881 0.715536 31.8881 -39.6402 GPRESSAVG: 1440000 43.477 19.1315 0.951233 18.9946 -16.8695 31.6253 0.574879 32.0779 -39.3492 TIMING: 1440000 CPU: 3741.29, 0.00259556/step Wall: 3741.29, 0.00259556/step, 6.17166 hours remaining, 210.062500 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: 1440000 587.4253 1798.9464 1739.0501 104.8781 -212766.5906 18536.0469 0.0000 0.0000 34574.2950 -155425.9487 299.8462 -190000.2437 -155334.6195 298.5106 73.3460 106.7716 561007.7989 -4.2486 -4.2472 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 ============== 3745.34 LDB: ============== END OF LOAD BALANCING =============== 3745.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3745.34 LDB: ============= START OF LOAD BALANCING ============== 3745.6 LDB: Largest compute 5795 load 0.021908 is 18.4% of average load 0.119036 LDB: Average compute 0.001336 is 1.1% of average load 0.119036 LDB: TIME 3745.6 LOAD: AVG 0.119036 MAX 0.166559 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.375 MB LDB: TIME 3745.6 LOAD: AVG 0.119036 MAX 0.166559 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.578 MB LDB: TIME 3745.6 LOAD: AVG 0.119036 MAX 0.166559 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.578 MB LDB: ============== END OF LOAD BALANCING =============== 3745.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3745.61 PRESSURE: 1441000 -392.044 -7.62309 -32.5104 -7.62216 -289.043 6.10673 -32.5105 6.10561 -6.09912 GPRESSURE: 1441000 -359.97 28.6325 16.3155 -102.197 -254.793 13.9445 -110.147 -72.1108 19.4474 PRESSAVG: 1441000 0.0552886 -8.88915 38.2385 -8.88913 19.2069 -0.265668 38.2385 -0.265669 -12.9839 GPRESSAVG: 1441000 0.248262 -8.77441 37.7837 -8.8536 19.0845 -0.345063 38.5238 -0.216559 -13.0922 TIMING: 1441000 CPU: 3743.88, 0.00258792/step Wall: 3743.88, 0.00258792/step, 6.15277 hours remaining, 211.347656 MB of memory in use. ENERGY: 1441000 610.6801 1814.2064 1727.6511 110.6510 -212117.1798 17998.2530 0.0000 0.0000 34490.4913 -155365.2468 299.1194 -189855.7381 -155270.5330 299.8630 -229.0618 -198.4384 561932.6611 2.0928 2.0802 PRESSURE: 1442000 183.315 56.4779 14.8066 56.4775 -114.145 44.1888 14.807 44.1887 62.7335 GPRESSURE: 1442000 206.772 74.4686 -5.03204 84.8071 -84.895 49.9821 46.1974 48.2322 102.483 PRESSAVG: 1442000 13.4805 -15.8417 7.63603 -15.8418 -14.8694 -2.08558 7.63602 -2.08555 -5.02731 GPRESSAVG: 1442000 13.4835 -16.3769 8.09525 -15.5319 -14.8737 -1.72727 7.19753 -2.05062 -4.86726 TIMING: 1442000 CPU: 3746.45, 0.0025674/step Wall: 3746.45, 0.0025674/step, 6.10329 hours remaining, 211.347656 MB of memory in use. ENERGY: 1442000 570.2415 1774.7091 1742.7444 96.3683 -212220.3512 18148.9746 0.0000 0.0000 34377.7979 -155509.5154 298.1421 -189887.3133 -155416.7286 298.6623 43.9678 74.7867 560889.7338 -2.1388 -2.0858 PRESSURE: 1443000 113.797 -17.7352 194.787 -17.7361 50.0814 -94.5325 194.787 -94.5316 109.133 GPRESSURE: 1443000 169.239 -27.2548 191.743 61.9524 133.381 -25.522 191.707 -58.7008 81.5546 PRESSAVG: 1443000 -8.36013 -19.1515 -2.40454 -19.1515 -28.6865 -12.281 -2.40453 -12.281 32.0361 GPRESSAVG: 1443000 -8.08312 -18.8691 -2.26669 -19.5921 -28.6187 -12.3598 -2.18556 -12.2457 31.7211 TIMING: 1443000 CPU: 3749.01, 0.00256429/step Wall: 3749.01, 0.00256429/step, 6.09517 hours remaining, 211.347656 MB of memory in use. ENERGY: 1443000 599.9998 1749.5589 1723.5624 95.3608 -212699.3564 18548.3331 0.0000 0.0000 34293.1627 -155689.3786 297.4081 -189982.5413 -155602.8752 298.5548 91.0038 128.0585 561770.9680 -1.6702 -1.6602 PRESSURE: 1444000 -55.5087 -80.0669 -21.3848 -80.0661 -117.639 13.3554 -21.3844 13.3563 -34.6884 GPRESSURE: 1444000 20.9654 -29.363 -4.08304 -55.8541 -132.925 6.98214 59.3191 -43.7487 4.76005 PRESSAVG: 1444000 7.67891 -5.31303 9.43118 -5.31299 12.1298 4.08818 9.43117 4.08823 -12.0995 GPRESSAVG: 1444000 7.54031 -5.75589 9.43027 -4.87081 12.1736 4.26929 9.6394 3.78723 -11.9517 TIMING: 1444000 CPU: 3751.58, 0.0025638/step Wall: 3751.58, 0.0025638/step, 6.0933 hours remaining, 211.347656 MB of memory in use. ENERGY: 1444000 596.8259 1755.5257 1723.6163 95.2159 -212317.0686 18112.7123 0.0000 0.0000 34474.0874 -155559.0852 298.9772 -190033.1726 -155458.1846 298.4126 -69.2786 -35.7332 560453.5379 2.5698 2.5874 LDB: ============= START OF LOAD BALANCING ============== 3755.61 LDB: ============== END OF LOAD BALANCING =============== 3755.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3755.62 LDB: ============= START OF LOAD BALANCING ============== 3755.87 LDB: Largest compute 5795 load 0.023376 is 19.7% of average load 0.118955 LDB: Average compute 0.001342 is 1.1% of average load 0.118955 LDB: TIME 3755.88 LOAD: AVG 0.118955 MAX 0.167467 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.289 MB LDB: TIME 3755.88 LOAD: AVG 0.118955 MAX 0.167467 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 3755.88 LOAD: AVG 0.118955 MAX 0.167467 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: ============== END OF LOAD BALANCING =============== 3755.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3755.88 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1445000 WRITING COORDINATES TO RESTART FILE AT STEP 1445000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1445000 104.682 87.7341 -46.7699 87.7346 -102.956 -110.401 -46.7699 -110.402 -197.733 GPRESSURE: 1445000 128.353 107.121 -77.8361 46.5573 -64.1066 -117.483 29.9057 -70.8375 -154.48 PRESSAVG: 1445000 -15.6376 -18.8874 1.70818 -18.8874 17.8752 -2.24792 1.7082 -2.24791 17.7615 GPRESSAVG: 1445000 -15.4829 -18.4675 1.43381 -19.0349 17.615 -2.10295 1.60402 -1.99815 17.8224 TIMING: 1445000 CPU: 3754.17, 0.00259373/step Wall: 3754.17, 0.00259373/step, 6.1637 hours remaining, 212.320312 MB of memory in use. ENERGY: 1445000 604.7570 1785.3675 1717.7917 105.2645 -212503.5385 18192.5424 0.0000 0.0000 34515.3923 -155582.4230 299.3354 -190097.8154 -155495.9285 299.1032 -65.3356 -30.0779 561630.1088 6.6664 6.6515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1445000 WRITING VELOCITIES TO RESTART FILE AT STEP 1445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1446000 -126.666 26.9998 -85.7981 27.0005 -99.1798 72.3707 -85.7982 72.3716 70.3951 GPRESSURE: 1446000 -83.8686 72.8397 -105.108 -60.5369 -89.1039 107.63 -47.1962 76.0316 130.334 PRESSAVG: 1446000 4.45437 -31.5495 0.389138 -31.5495 -20.8164 15.3047 0.389171 15.3047 3.45906 GPRESSAVG: 1446000 4.75185 -31.8159 0.504796 -31.8375 -20.9332 15.208 0.356491 15.147 3.21365 TIMING: 1446000 CPU: 3756.74, 0.00257058/step Wall: 3756.74, 0.00257058/step, 6.10797 hours remaining, 212.320312 MB of memory in use. ENERGY: 1446000 555.7719 1780.0453 1706.1325 106.4260 -211942.8493 18037.4303 0.0000 0.0000 34317.4209 -155439.6224 297.6185 -189757.0433 -155341.7676 299.2398 -51.8171 -14.2128 562204.0637 -4.3010 -4.3226 PRESSURE: 1447000 -88.3618 -81.6171 -67.2784 -81.6175 -150.592 -21.041 -67.2779 -21.0408 -148.633 GPRESSURE: 1447000 -32.5049 -42.5233 -83.6517 -13.8809 -159.727 -36.9844 -86.4533 27.5057 -90.3553 PRESSAVG: 1447000 -23.8176 -18.1031 -6.87218 -18.1031 40.227 -13.8902 -6.87221 -13.8902 -16.1228 GPRESSAVG: 1447000 -24.1817 -18.3311 -7.07739 -18.0362 40.337 -14.0566 -6.87907 -13.4915 -15.7956 TIMING: 1447000 CPU: 3759.31, 0.00256815/step Wall: 3759.31, 0.00256815/step, 6.1015 hours remaining, 212.320312 MB of memory in use. ENERGY: 1447000 575.3680 1795.9863 1727.7106 106.7068 -212344.7065 18114.0237 0.0000 0.0000 34689.9240 -155334.9871 300.8490 -190024.9112 -155236.6717 299.0730 -129.1957 -94.1956 561480.5129 0.0955 0.1199 PRESSURE: 1448000 76.7746 -75.9635 -28.0194 -75.9636 -0.0768592 185.589 -28.0202 185.589 -53.8207 GPRESSURE: 1448000 103.295 -44.6468 55.3715 -120.448 56.8429 274.506 -155.128 134.392 -37.2613 PRESSAVG: 1448000 49.8129 29.4355 -29.2572 29.4355 -21.2688 -9.84065 -29.2572 -9.84064 -32.2316 GPRESSAVG: 1448000 49.7539 29.8907 -29.344 28.9794 -21.3349 -9.85694 -29.3045 -9.87873 -32.2094 TIMING: 1448000 CPU: 3761.87, 0.0025653/step Wall: 3761.87, 0.0025653/step, 6.09401 hours remaining, 212.320312 MB of memory in use. ENERGY: 1448000 579.7091 1774.7360 1722.7125 94.0282 -212637.3748 18462.5997 0.0000 0.0000 34645.2405 -155358.3487 300.4615 -190003.5892 -155269.5054 298.9800 7.6257 40.9590 561971.9564 -1.2292 -1.2634 LDB: ============= START OF LOAD BALANCING ============== 3765.91 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3765.91 LDB: =============== DONE WITH MIGRATION ================ 3765.91 LDB: ============= START OF LOAD BALANCING ============== 3766.17 LDB: Largest compute 5795 load 0.022240 is 18.7% of average load 0.119067 LDB: Average compute 0.001340 is 1.1% of average load 0.119067 LDB: TIME 3766.17 LOAD: AVG 0.119067 MAX 0.168939 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.793 MB LDB: TIME 3766.17 LOAD: AVG 0.119067 MAX 0.168939 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: TIME 3766.17 LOAD: AVG 0.119067 MAX 0.168939 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3766.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3766.18 PRESSURE: 1449000 -157.079 -83.0298 -176.961 -83.0311 -142.716 -207.143 -176.963 -207.144 231.831 GPRESSURE: 1449000 -106.741 -135.408 -153.317 -1.7668 -88.6192 -146.589 -183.868 -239.336 233.795 PRESSAVG: 1449000 19.813 -12.0488 1.90126 -12.0488 -16.3592 24.7439 1.90124 24.7439 6.81444 GPRESSAVG: 1449000 20.1438 -12.2361 2.35785 -11.7689 -16.6545 24.9297 2.15445 24.6248 6.97888 TIMING: 1449000 CPU: 3764.45, 0.00257755/step Wall: 3764.45, 0.00257755/step, 6.12239 hours remaining, 211.859375 MB of memory in use. ENERGY: 1449000 597.4464 1760.9065 1740.6037 102.0510 -211731.8060 18104.1908 0.0000 0.0000 34475.8990 -154950.7085 298.9929 -189426.6075 -154860.8929 299.6668 -22.6548 12.8113 562050.9398 3.4227 3.4894 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1450000 WRITING COORDINATES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1450000 -125.331 -32.8532 -115.274 -32.853 -264.43 68.6958 -115.275 68.696 198.651 GPRESSURE: 1450000 -58.7584 22.0609 -121.273 -34.9844 -169.001 105.913 -33.0199 150.926 144.017 PRESSAVG: 1450000 -3.30931 11.93 -13.8192 11.93 -18.1049 12.7332 -13.8192 12.7331 14.1716 GPRESSAVG: 1450000 -3.84882 11.9297 -14.1947 11.7251 -17.8124 12.7692 -13.674 12.9004 14.2131 TIMING: 1450000 CPU: 3767.09, 0.00263989/step Wall: 3767.09, 0.00263989/step, 6.26974 hours remaining, 211.988281 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: 1450000 570.0021 1796.2992 1744.2500 99.8065 -211656.4115 18080.1338 0.0000 0.0000 34672.4866 -154693.4333 300.6978 -189365.9199 -154602.2123 300.6112 -63.7034 -27.9142 562408.9126 -2.4142 -2.4827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1450000 WRITING VELOCITIES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1451000 136.242 130.551 184.761 130.55 -66.9926 -149.099 184.762 -149.099 165.818 GPRESSURE: 1451000 207.39 146.761 230.678 128.238 -28.4855 -146.664 153.934 -101.233 147.342 PRESSAVG: 1451000 26.4989 9.11606 -9.81259 9.11605 -16.8979 42.0165 -9.81262 42.0165 -18.3165 GPRESSAVG: 1451000 27.2332 9.5795 -9.70758 9.1326 -16.8661 41.9229 -10.5245 42.1326 -18.7944 TIMING: 1451000 CPU: 3769.66, 0.00257041/step Wall: 3769.66, 0.00257041/step, 6.104 hours remaining, 211.988281 MB of memory in use. ENERGY: 1451000 622.5613 1812.6793 1710.1638 91.5880 -212156.7637 18382.1039 0.0000 0.0000 34613.7585 -154923.9089 300.1885 -189537.6674 -154822.3531 300.3883 78.3557 108.7488 562162.3505 -2.9052 -2.8091 PRESSURE: 1452000 -258.029 -47.2369 -65.5566 -47.2372 -287.361 67.5747 -65.558 67.5757 -553.104 GPRESSURE: 1452000 -197.63 -85.8091 -33.2006 -38.2555 -244.374 53.8458 -59.2202 67.327 -556.791 PRESSAVG: 1452000 27.8904 9.06791 -14.7416 9.06793 -25.3647 -3.17713 -14.7415 -3.17711 -0.433189 GPRESSAVG: 1452000 28.0493 8.59782 -14.9188 8.9617 -25.5196 -3.57976 -14.4251 -3.21712 -0.478135 TIMING: 1452000 CPU: 3772.23, 0.00257023/step Wall: 3772.23, 0.00257023/step, 6.10287 hours remaining, 211.988281 MB of memory in use. ENERGY: 1452000 594.1551 1794.2512 1739.5998 90.3657 -211693.4883 17712.8153 0.0000 0.0000 34552.3350 -155209.9662 299.6558 -189762.3012 -155115.3645 300.2377 -366.1650 -332.9319 563202.7219 0.6975 0.6839 LDB: ============= START OF LOAD BALANCING ============== 3776.27 LDB: ============== END OF LOAD BALANCING =============== 3776.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3776.27 LDB: ============= START OF LOAD BALANCING ============== 3776.53 LDB: Largest compute 5795 load 0.021996 is 18.5% of average load 0.118997 LDB: Average compute 0.001340 is 1.1% of average load 0.118997 LDB: TIME 3776.53 LOAD: AVG 0.118997 MAX 0.168388 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.516 MB LDB: TIME 3776.53 LOAD: AVG 0.118997 MAX 0.168388 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.586 MB LDB: TIME 3776.53 LOAD: AVG 0.118997 MAX 0.168388 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3776.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3776.54 PRESSURE: 1453000 8.14902 28.7021 63.1002 28.7027 -33.8366 108.186 63.0999 108.186 -355.782 GPRESSURE: 1453000 50.3683 37.2327 68.1754 24.7318 25.4587 30.6505 83.2888 138.838 -361.934 PRESSAVG: 1453000 12.1685 -2.9272 22.1458 -2.92723 31.6465 5.77097 22.1458 5.77093 -22.1537 GPRESSAVG: 1453000 11.8435 -2.73023 22.1586 -2.75877 31.7513 6.09325 22.3144 5.29182 -22.2548 TIMING: 1453000 CPU: 3774.82, 0.00258657/step Wall: 3774.82, 0.00258657/step, 6.14095 hours remaining, 211.285156 MB of memory in use. ENERGY: 1453000 596.0493 1791.8338 1740.6090 108.7902 -211896.3211 17936.3104 0.0000 0.0000 34927.7733 -154794.9551 302.9118 -189722.7284 -154703.0239 299.8814 -127.1565 -95.3691 561438.7506 7.2204 7.1133 PRESSURE: 1454000 89.6262 0.519692 -82.9031 0.519963 -41.8635 -54.0717 -82.9023 -54.0716 -448.757 GPRESSURE: 1454000 156.171 -11.8464 -153.678 43.3962 19.7069 15.4808 -138.733 -55.8427 -477.46 PRESSAVG: 1454000 4.63127 1.99283 -20.6268 1.99282 26.8435 -8.52305 -20.6269 -8.52305 -44.9306 GPRESSAVG: 1454000 4.3835 1.80026 -20.683 2.12992 26.895 -8.20314 -20.897 -8.42091 -44.9547 TIMING: 1454000 CPU: 3777.39, 0.00256746/step Wall: 3777.39, 0.00256746/step, 6.09486 hours remaining, 211.484375 MB of memory in use. ENERGY: 1454000 602.0080 1770.2069 1734.2209 100.4422 -212256.4220 18104.8949 0.0000 0.0000 34747.8478 -155196.8014 301.3514 -189944.6492 -155095.6822 299.9886 -133.6646 -100.5274 560571.0005 -4.4853 -4.5587 WRITING COORDINATES TO DCD FILE MD.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: 1455000 100.406 -19.7682 4.02929 -19.768 -29.5529 102.922 4.02769 102.923 9.42118 GPRESSURE: 1455000 125.603 -13.9137 32.374 68.5894 -4.03431 140.742 40.522 120.842 65.2562 PRESSAVG: 1455000 -25.5946 9.91711 -42.6108 9.91708 20.0372 -8.20584 -42.6108 -8.20579 -18.8121 GPRESSAVG: 1455000 -25.7444 10.0001 -42.3058 9.55748 20.2595 -8.0749 -42.3873 -8.20155 -18.9167 TIMING: 1455000 CPU: 3779.98, 0.00259821/step Wall: 3779.98, 0.00259821/step, 6.16713 hours remaining, 211.484375 MB of memory in use. ENERGY: 1455000 598.3483 1795.3496 1733.8997 95.2745 -212395.3291 18291.7790 0.0000 0.0000 34553.1399 -155327.5381 299.6627 -189880.6781 -155235.8409 299.4820 26.7583 62.2749 562082.6147 -8.1232 -8.1339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1455000 PRESSURE: 1456000 -19.6382 46.6177 22.5546 46.6171 -16.4314 -37.4527 22.5544 -37.4524 -155.109 GPRESSURE: 1456000 18.9431 17.5179 41.8491 12.7858 24.0218 -90.2595 52.6378 -0.590293 -134.069 PRESSAVG: 1456000 21.2456 -16.899 -6.32694 -16.899 -16.8517 3.3751 -6.32693 3.37504 -1.22027 GPRESSAVG: 1456000 21.2391 -17.0924 -6.43189 -16.5216 -16.9165 3.25754 -6.674 3.50778 -1.06915 TIMING: 1456000 CPU: 3782.56, 0.00257119/step Wall: 3782.56, 0.00257119/step, 6.10228 hours remaining, 211.484375 MB of memory in use. ENERGY: 1456000 588.1301 1734.3681 1735.5404 107.0301 -212342.1457 18240.6517 0.0000 0.0000 34456.1775 -155480.2477 298.8218 -189936.4252 -155385.8802 299.3210 -63.7264 -30.3680 563277.8263 1.0579 1.0845 LDB: ============= START OF LOAD BALANCING ============== 3786.59 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3786.59 LDB: =============== DONE WITH MIGRATION ================ 3786.59 LDB: ============= START OF LOAD BALANCING ============== 3786.85 LDB: Largest compute 5795 load 0.023926 is 20.1% of average load 0.118974 LDB: Average compute 0.001345 is 1.1% of average load 0.118974 LDB: TIME 3786.85 LOAD: AVG 0.118974 MAX 0.16772 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 3786.85 LOAD: AVG 0.118974 MAX 0.16772 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: TIME 3786.85 LOAD: AVG 0.118974 MAX 0.16772 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3786.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3786.86 PRESSURE: 1457000 163.331 4.76917 -19.4814 4.76834 74.6264 2.86106 -19.4822 2.86094 74.0237 GPRESSURE: 1457000 178.964 -64.4524 -56.4441 21.7613 129.426 -3.12253 -58.2755 -17.2931 97.2701 PRESSAVG: 1457000 -40.2 -9.10622 -23.5242 -9.10619 30.0366 4.21216 -23.5242 4.21214 10.4132 GPRESSAVG: 1457000 -39.8664 -8.93378 -23.5876 -9.5005 29.83 4.36805 -23.8567 3.91622 10.5514 TIMING: 1457000 CPU: 3785.13, 0.00257692/step Wall: 3785.13, 0.00257692/step, 6.11517 hours remaining, 211.996094 MB of memory in use. ENERGY: 1457000 597.5598 1782.5994 1723.1540 105.9742 -212547.5276 18516.4276 0.0000 0.0000 34585.8376 -155235.9752 299.9463 -189821.8128 -155147.3822 299.1083 103.9935 135.2200 561462.0355 0.0833 0.1716 PRESSURE: 1458000 61.1708 253.486 -59.3772 253.487 -412.972 -97.6091 -59.3764 -97.6091 -84.3922 GPRESSURE: 1458000 60.6203 270.624 -56.2789 305.585 -380.459 -132.811 -69.3584 -36.314 -20.5977 PRESSAVG: 1458000 21.9578 32.7742 -3.61961 32.7742 20.9311 10.9446 -3.61963 10.9446 -31.7758 GPRESSAVG: 1458000 21.937 32.6389 -3.48048 33.0671 20.9614 10.6023 -3.23527 11.5885 -31.78 TIMING: 1458000 CPU: 3787.7, 0.00256505/step Wall: 3787.7, 0.00256505/step, 6.08629 hours remaining, 212.195312 MB of memory in use. ENERGY: 1458000 606.0557 1768.5700 1745.7055 104.8625 -212122.6390 18077.7094 0.0000 0.0000 34402.2621 -155417.4738 298.3543 -189819.7359 -155324.4153 299.7075 -145.3977 -113.4786 562897.5575 3.7044 3.7061 PRESSURE: 1459000 -335.847 92.8196 -61.6689 92.8188 -304.934 -100.561 -61.6686 -100.561 -38.5605 GPRESSURE: 1459000 -317.577 87.9822 -22.1743 136.731 -252.631 -79.006 -95.4474 -75.4593 -18.6265 PRESSAVG: 1459000 7.67128 4.17872 -22.0096 4.17878 10.8237 -1.70167 -22.0096 -1.7016 6.44063 GPRESSAVG: 1459000 7.68129 4.13861 -21.8413 3.919 10.8531 -1.74692 -22.1861 -2.00161 6.65425 TIMING: 1459000 CPU: 3790.26, 0.00256167/step Wall: 3790.26, 0.00256167/step, 6.07757 hours remaining, 212.195312 MB of memory in use. ENERGY: 1459000 632.6970 1785.1630 1738.3259 102.0911 -212094.6979 18022.8365 0.0000 0.0000 34545.2000 -155268.3844 299.5939 -189813.5844 -155183.8326 298.9876 -226.4471 -196.2783 562429.2058 8.3119 8.3962 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 1460000 292.481 21.6386 -74.5945 21.6391 216.338 125.831 -74.5951 125.832 81.9787 GPRESSURE: 1460000 396.545 -34.8277 -86.4599 71.7344 282.37 68.8698 -37.4837 53.8616 15.2294 PRESSAVG: 1460000 11.018 -3.66695 1.13788 -3.66688 -7.42336 -15.4759 1.13785 -15.476 -6.92702 GPRESSAVG: 1460000 10.9169 -3.70238 0.428168 -3.74394 -7.4882 -15.2716 1.46869 -15.7686 -6.94673 TIMING: 1460000 CPU: 3792.84, 0.00257959/step Wall: 3792.84, 0.00257959/step, 6.11935 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: 1460000 605.4085 1776.0717 1740.7064 104.0486 -212714.8907 18588.4404 0.0000 0.0000 34514.8990 -155385.3162 299.3311 -189900.2152 -155286.9496 299.2755 196.9325 231.3817 561521.1115 -1.1108 -1.1727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1460000 LDB: ============= START OF LOAD BALANCING ============== 3796.88 LDB: ============== END OF LOAD BALANCING =============== 3796.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3796.88 LDB: ============= START OF LOAD BALANCING ============== 3797.14 LDB: Largest compute 5795 load 0.023412 is 19.7% of average load 0.118995 LDB: Average compute 0.001349 is 1.1% of average load 0.118995 LDB: TIME 3797.14 LOAD: AVG 0.118995 MAX 0.16697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 3797.14 LOAD: AVG 0.118995 MAX 0.16697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: TIME 3797.14 LOAD: AVG 0.118995 MAX 0.16697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: ============== END OF LOAD BALANCING =============== 3797.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3797.15 PRESSURE: 1461000 -84.2312 -97.9263 99.7002 -97.927 -39.1075 3.78263 99.7004 3.7822 32.7273 GPRESSURE: 1461000 -3.49478 -0.834274 97.0081 -145.918 18.5936 -162.928 97.3727 24.1037 -8.23361 PRESSAVG: 1461000 7.75813 5.4434 -0.715287 5.44339 11.7737 -1.50857 -0.715265 -1.50855 -5.33308 GPRESSAVG: 1461000 7.84248 5.14432 -0.263034 5.2749 11.9315 -1.88692 -1.06906 -1.49335 -5.37585 TIMING: 1461000 CPU: 3795.42, 0.0025811/step Wall: 3795.42, 0.0025811/step, 6.12222 hours remaining, 211.996094 MB of memory in use. ENERGY: 1461000 602.5416 1737.3247 1736.4014 93.7024 -212143.4656 18221.5770 0.0000 0.0000 34288.1836 -155463.7350 297.3649 -189751.9186 -155365.9490 298.4741 -30.2038 2.2884 561974.4335 4.7329 4.7994 PRESSURE: 1462000 -101.898 46.7053 4.39204 46.7042 198.01 -122.846 4.39245 -122.847 -32.1787 GPRESSURE: 1462000 -30.7752 68.8035 29.4932 35.5989 178.351 -94.0594 -9.40496 -144.771 13.1146 PRESSAVG: 1462000 13.8768 3.01747 -1.26719 3.01748 8.63361 -7.98599 -1.26721 -7.98602 -27.0392 GPRESSAVG: 1462000 13.9559 3.29738 -1.25 3.35658 8.51377 -7.7905 -1.28598 -7.54772 -26.7966 TIMING: 1462000 CPU: 3797.99, 0.00256834/step Wall: 3797.99, 0.00256834/step, 6.09124 hours remaining, 211.996094 MB of memory in use. ENERGY: 1462000 585.6922 1788.3643 1748.4881 112.1718 -212339.3806 18314.1759 0.0000 0.0000 34442.2127 -155348.2755 298.7007 -189790.4882 -155255.6793 299.0877 21.3112 53.5634 561628.3886 -1.5096 -1.4423 PRESSURE: 1463000 -86.8074 -54.445 163.176 -54.4451 -187.423 -47.077 163.177 -47.0752 -101.77 GPRESSURE: 1463000 -47.7769 23.4092 109.423 -86.9773 -140.066 -53.398 193.643 28.5958 -88.3262 PRESSAVG: 1463000 -2.87269 -26.9448 -22.5986 -26.9449 10.6774 3.30987 -22.5986 3.30989 -1.61859 GPRESSAVG: 1463000 -2.9751 -26.676 -22.5271 -27.1915 10.6556 3.49845 -22.5254 3.08003 -1.71494 TIMING: 1463000 CPU: 3800.55, 0.0025644/step Wall: 3800.55, 0.0025644/step, 6.08118 hours remaining, 211.996094 MB of memory in use. ENERGY: 1463000 605.4646 1776.9785 1715.8538 110.1632 -212337.5609 18216.8827 0.0000 0.0000 34507.3705 -155404.8476 299.2658 -189912.2180 -155309.5781 299.8231 -125.3334 -92.0562 561739.6582 2.0620 1.9885 PRESSURE: 1464000 -40.7535 -40.5587 -77.0775 -40.5583 -109.62 102.343 -77.0776 102.344 -130.377 GPRESSURE: 1464000 3.15197 -116.708 -116.416 46.4866 -32.62 77.7663 -115.215 158.517 -153.956 PRESSAVG: 1464000 -7.04384 7.53037 -9.93044 7.53036 -26.7569 -7.36521 -9.93044 -7.36522 24.8997 GPRESSAVG: 1464000 -7.28009 6.87623 -10.2559 7.97999 -26.7418 -7.77945 -9.8945 -7.14144 25.1511 TIMING: 1464000 CPU: 3803.12, 0.00256769/step Wall: 3803.12, 0.00256769/step, 6.08828 hours remaining, 211.996094 MB of memory in use. ENERGY: 1464000 603.6429 1773.1679 1748.5316 114.9532 -212329.8707 18114.4794 0.0000 0.0000 34382.5214 -155592.5743 298.1831 -189975.0957 -155501.8270 298.9753 -93.5834 -61.1413 560596.9119 -2.9670 -2.9569 LDB: ============= START OF LOAD BALANCING ============== 3807.16 LDB: ============== END OF LOAD BALANCING =============== 3807.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3807.16 LDB: ============= START OF LOAD BALANCING ============== 3807.42 LDB: Largest compute 5795 load 0.024963 is 21.0% of average load 0.119134 LDB: Average compute 0.001343 is 1.1% of average load 0.119134 LDB: TIME 3807.42 LOAD: AVG 0.119134 MAX 0.167879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.793 MB LDB: TIME 3807.42 LOAD: AVG 0.119134 MAX 0.167879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: TIME 3807.42 LOAD: AVG 0.119134 MAX 0.167879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: ============== END OF LOAD BALANCING =============== 3807.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3807.43 WRITING COORDINATES TO DCD FILE MD.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: 1465000 -108.033 -10.0709 29.6211 -10.0706 -216.297 -133.109 29.6214 -133.108 -327.799 GPRESSURE: 1465000 -61.893 -88.7257 20.0985 8.77313 -204.097 -125.145 46.0413 -143.125 -290.31 PRESSAVG: 1465000 35.1858 -21.5368 5.00424 -21.5368 4.01394 0.414064 5.00423 0.414071 -28.4137 GPRESSAVG: 1465000 35.4564 -21.4416 4.67259 -21.8745 4.04369 0.369362 5.05148 0.340027 -28.4372 TIMING: 1465000 CPU: 3805.77, 0.0026456/step Wall: 3805.77, 0.0026456/step, 6.27228 hours remaining, 210.820312 MB of memory in use. ENERGY: 1465000 607.3027 1755.4333 1722.4756 101.3114 -212222.5532 18072.8240 0.0000 0.0000 34457.0403 -155506.1659 298.8293 -189963.2063 -155411.9825 298.5794 -217.3764 -185.4333 562550.6406 3.5954 3.6876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1465000 PRESSURE: 1466000 -313.111 151.302 -148.903 151.302 -43.2195 -184.72 -148.904 -184.72 -4.54474 GPRESSURE: 1466000 -294.786 155.052 -273.849 81.194 17.5742 -210.416 -12.982 -148.529 22.1259 PRESSAVG: 1466000 -1.95696 27.241 -23.8289 27.2409 -6.61575 -19.9147 -23.829 -19.9146 11.1967 GPRESSAVG: 1466000 -2.20491 27.2921 -23.8801 27.3338 -6.28078 -19.5901 -23.6755 -19.7861 11.1524 TIMING: 1466000 CPU: 3808.34, 0.00257375/step Wall: 3808.34, 0.00257375/step, 6.10121 hours remaining, 210.820312 MB of memory in use. ENERGY: 1466000 608.8403 1802.8949 1764.4477 97.6369 -212514.5481 18221.5425 0.0000 0.0000 34512.2005 -155506.9852 299.3077 -190019.1857 -155416.1104 298.7693 -120.2917 -85.0288 562591.7725 0.8747 0.8889 PRESSURE: 1467000 -346.147 27.2553 32.8511 27.2544 -202.973 42.1531 32.8521 42.1531 -152.256 GPRESSURE: 1467000 -253.072 -44.2461 80.6838 76.5376 -231.595 54.1727 38.3054 40.1103 -114.093 PRESSAVG: 1467000 -3.50525 1.91662 23.1057 1.91662 -3.95526 0.101042 23.1057 0.10106 -1.42845 GPRESSAVG: 1467000 -3.29126 2.06237 23.2063 2.12054 -4.03657 0.0123837 23.0232 -0.242679 -1.4297 TIMING: 1467000 CPU: 3810.91, 0.00256589/step Wall: 3810.91, 0.00256589/step, 6.08188 hours remaining, 210.820312 MB of memory in use. ENERGY: 1467000 638.6014 1804.0505 1723.0336 88.6769 -212051.0280 17969.8438 0.0000 0.0000 34506.4771 -155320.3447 299.2581 -189826.8218 -155229.6997 298.9968 -233.7920 -199.5869 562303.9636 -2.9630 -2.9192 PRESSURE: 1468000 123.847 -32.5279 133.155 -32.5284 -162.008 -30.681 133.155 -30.6809 93.1329 GPRESSURE: 1468000 93.2386 13.9424 206.13 -48.8941 -48.5385 41.0063 91.2502 -56.8697 106.86 PRESSAVG: 1468000 8.23613 -30.3634 17.0969 -30.3634 -22.6557 -13.1783 17.0969 -13.1782 13.0822 GPRESSAVG: 1468000 8.45833 -30.4197 17.6058 -30.4115 -22.6239 -12.544 16.5109 -13.4982 12.6114 TIMING: 1468000 CPU: 3813.47, 0.00256059/step Wall: 3813.47, 0.00256059/step, 6.06859 hours remaining, 210.820312 MB of memory in use. ENERGY: 1468000 576.1487 1829.1686 1714.9164 110.5838 -212714.9378 18365.1440 0.0000 0.0000 34709.3515 -155409.6248 301.0175 -190118.9763 -155318.2645 299.5915 18.3240 50.5202 561837.6293 -0.4458 -0.5181 LDB: ============= START OF LOAD BALANCING ============== 3817.5 LDB: ============== END OF LOAD BALANCING =============== 3817.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3817.5 LDB: ============= START OF LOAD BALANCING ============== 3817.76 LDB: Largest compute 5795 load 0.023820 is 20.0% of average load 0.119012 LDB: Average compute 0.001340 is 1.1% of average load 0.119012 LDB: TIME 3817.77 LOAD: AVG 0.119012 MAX 0.165766 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.082 MB LDB: TIME 3817.77 LOAD: AVG 0.119012 MAX 0.165766 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: TIME 3817.77 LOAD: AVG 0.119012 MAX 0.165766 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: ============== END OF LOAD BALANCING =============== 3817.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3817.77 PRESSURE: 1469000 -286.13 -50.88 -109.43 -50.8802 98.6644 -83.959 -109.43 -83.9573 144.721 GPRESSURE: 1469000 -229.641 -16.6393 -114.969 26.4715 139.167 -79.9292 -69.1288 -57.9305 161.466 PRESSAVG: 1469000 9.77871 -16.4567 23.8891 -16.4567 7.25241 -45.3133 23.8891 -45.3133 -15.0314 GPRESSAVG: 1469000 9.38324 -16.3972 23.7482 -16.0168 7.43688 -45.8297 24.3696 -44.5547 -14.8696 TIMING: 1469000 CPU: 3816.04, 0.00257845/step Wall: 3816.04, 0.00257845/step, 6.11021 hours remaining, 211.535156 MB of memory in use. ENERGY: 1469000 623.3037 1799.1605 1730.4757 93.7656 -212522.1040 18314.4840 0.0000 0.0000 34570.5444 -155390.3702 299.8137 -189960.9145 -155304.3849 298.7375 -14.2485 23.6641 561811.9371 0.6666 0.6502 PRESSURE: 1470000 -3.32523 24.8953 -62.635 24.8958 205.362 -30.1904 -62.6346 -30.1878 -108.79 GPRESSURE: 1470000 30.1586 61.5417 -80.4928 83.4729 234.244 -95.6909 -78.4077 75.382 -60.3682 PRESSAVG: 1470000 29.3692 -22.8021 -7.86535 -22.8021 -61.4129 -32.4429 -7.86537 -32.4429 20.6726 GPRESSAVG: 1470000 29.6395 -22.711 -7.94953 -23.0291 -61.7446 -32.5581 -8.02112 -32.4523 20.7651 TIMING: 1470000 CPU: 3818.6, 0.00255966/step Wall: 3818.6, 0.00255966/step, 6.06497 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: 1470000 612.0323 1832.8903 1720.8312 95.1069 -211849.4603 18203.4671 0.0000 0.0000 34282.6615 -155102.4710 297.3170 -189385.1326 -155009.1697 299.3115 31.0823 68.0114 562306.7790 -3.7904 -3.7800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1470000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1470000 WRITING COORDINATES TO RESTART FILE AT STEP 1470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1471000 -302.655 -34.8333 -63.7531 -34.8331 -114.663 161.44 -63.7522 161.439 64.9689 GPRESSURE: 1471000 -301.903 -24.0732 -111.525 -54.4905 -28.2758 199.148 -104.481 172.054 83.144 PRESSAVG: 1471000 -0.698478 15.6441 -7.95408 15.6441 -15.7825 18.2578 -7.95408 18.2578 13.7987 GPRESSAVG: 1471000 -0.570971 15.4966 -8.37609 15.3794 -15.8884 18.4705 -7.83437 18.0439 13.7924 TIMING: 1471000 CPU: 3821.19, 0.0025888/step Wall: 3821.19, 0.0025888/step, 6.13331 hours remaining, 211.660156 MB of memory in use. ENERGY: 1471000 595.0616 1744.1698 1753.5241 102.9121 -211928.6781 18038.0905 0.0000 0.0000 34595.8747 -155099.0454 300.0334 -189694.9201 -155003.2609 299.4644 -117.4497 -82.3449 562346.3223 -0.8941 -0.8890 PRESSURE: 1472000 -110.204 96.0466 -17.6376 96.0469 -22.205 -34.397 -17.6379 -34.3975 41.9604 GPRESSURE: 1472000 -37.3185 99.0676 -55.5105 48.5231 -21.2106 45.7845 43.296 53.082 80.2313 PRESSAVG: 1472000 24.1184 15.9242 19.1507 15.9242 -17.5135 -13.0874 19.1507 -13.0875 12.3336 GPRESSAVG: 1472000 24.1298 15.8954 19.468 16.2117 -17.4133 -13.305 19.0515 -12.7877 12.2463 TIMING: 1472000 CPU: 3823.75, 0.00255786/step Wall: 3823.75, 0.00255786/step, 6.05928 hours remaining, 211.660156 MB of memory in use. ENERGY: 1472000 609.1367 1786.2676 1733.0215 107.8085 -212344.8383 18320.3729 0.0000 0.0000 34574.4156 -155213.8154 299.8473 -189788.2310 -155116.4115 299.6974 -30.1497 7.2341 561459.3860 6.3128 6.3210 LDB: ============= START OF LOAD BALANCING ============== 3827.78 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3827.79 LDB: =============== DONE WITH MIGRATION ================ 3827.79 LDB: ============= START OF LOAD BALANCING ============== 3828.04 LDB: Largest compute 5795 load 0.024601 is 20.7% of average load 0.118977 LDB: Average compute 0.001336 is 1.1% of average load 0.118977 LDB: TIME 3828.05 LOAD: AVG 0.118977 MAX 0.16638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.512 MB LDB: TIME 3828.05 LOAD: AVG 0.118977 MAX 0.16638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: TIME 3828.05 LOAD: AVG 0.118977 MAX 0.16638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: ============== END OF LOAD BALANCING =============== 3828.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3828.05 PRESSURE: 1473000 41.3377 23.8837 67.3651 23.8843 -27.5463 84.9589 67.3663 84.9594 -84.3515 GPRESSURE: 1473000 75.7693 84.2547 -88.5762 -34.6209 17.0073 120.692 129.841 54.6309 -80.0659 PRESSAVG: 1473000 34.2499 18.7057 -9.25344 18.7057 -31.2495 -8.71998 -9.25345 -8.71998 -3.74114 GPRESSAVG: 1473000 34.5219 18.6479 -9.33989 18.624 -31.617 -8.72681 -9.22717 -8.34428 -3.66632 TIMING: 1473000 CPU: 3826.33, 0.00257745/step Wall: 3826.33, 0.00257745/step, 6.10498 hours remaining, 210.714844 MB of memory in use. ENERGY: 1473000 579.6674 1771.3045 1771.4461 100.5697 -211933.0791 18189.2678 0.0000 0.0000 34656.5327 -154864.2910 300.5594 -189520.8237 -154773.0791 300.0575 -23.5200 4.2369 563097.3327 -0.2469 -0.2538 PRESSURE: 1474000 -186.418 73.0964 55.4995 73.0964 -99.0006 -123.222 55.4998 -123.222 -41.9309 GPRESSURE: 1474000 -165.016 -72.11 44.981 161.26 -91.0268 -62.2192 161.21 -192.15 26.0959 PRESSAVG: 1474000 -13.5903 -13.7708 -3.236 -13.7708 35.0362 -7.49154 -3.23598 -7.49153 -20.779 GPRESSAVG: 1474000 -13.9592 -13.9098 -3.47613 -13.0764 35.2538 -7.67044 -3.21539 -8.17516 -20.8848 TIMING: 1474000 CPU: 3828.89, 0.00256213/step Wall: 3828.89, 0.00256213/step, 6.06799 hours remaining, 210.714844 MB of memory in use. ENERGY: 1474000 619.8842 1748.9279 1748.2276 112.4536 -212300.6155 18286.6524 0.0000 0.0000 34518.2379 -155266.2320 299.3601 -189784.4699 -155179.7584 299.8226 -109.1165 -76.6489 562444.0198 0.2223 0.1366 PRESSURE: 1475000 -217.353 -6.28968 2.07202 -6.28988 57.6475 -94.9624 2.0719 -94.9627 18.0563 GPRESSURE: 1475000 -214.476 3.91864 -96.841 -25.5032 97.3124 -65.058 30.5448 -107.18 77.9776 PRESSAVG: 1475000 0.991125 0.115764 9.79877 0.115757 9.0795 -2.90209 9.79874 -2.90212 -24.591 GPRESSAVG: 1475000 1.24932 0.532756 9.6584 -0.409947 8.96594 -2.78483 10.0572 -2.85277 -24.8034 TIMING: 1475000 CPU: 3831.46, 0.00256881/step Wall: 3831.46, 0.00256881/step, 6.08308 hours remaining, 210.714844 MB of memory in use. ENERGY: 1475000 595.0076 1770.2275 1717.1161 104.8705 -212517.2293 18512.1300 0.0000 0.0000 34587.3328 -155230.5448 299.9593 -189817.8776 -155140.7349 299.6578 -47.2166 -13.0621 562937.4669 -4.8401 -4.8627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1475000 WRITING COORDINATES TO DCD FILE MD.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 -279.601 -74.1475 -87.0276 -74.1484 -112.892 26.4741 -87.0287 26.4737 7.97455 GPRESSURE: 1476000 -250.178 -114.1 -32.1192 -110.533 -86.2305 -68.2134 -102.985 119.544 49.7021 PRESSAVG: 1476000 2.62416 18.461 -17.4139 18.461 -21.2879 -32.7781 -17.4139 -32.7781 41.2178 GPRESSAVG: 1476000 2.2291 18.2105 -17.3075 18.5094 -21.4553 -32.8827 -17.4625 -32.3736 41.5286 TIMING: 1476000 CPU: 3835.29, 0.00383026/step Wall: 3835.29, 0.00383026/step, 9.06922 hours remaining, 210.839844 MB of memory in use. ENERGY: 1476000 573.5628 1824.3656 1717.8044 102.7246 -211761.1504 18041.5486 0.0000 0.0000 34489.5017 -155011.6426 299.1108 -189501.1443 -154914.1317 299.8612 -128.1729 -95.5689 561446.2480 7.5180 7.4341 LDB: ============= START OF LOAD BALANCING ============== 3839.32 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3839.32 LDB: =============== DONE WITH MIGRATION ================ 3839.33 LDB: ============= START OF LOAD BALANCING ============== 3839.58 LDB: Largest compute 5795 load 0.023790 is 20.0% of average load 0.119116 LDB: Average compute 0.001336 is 1.1% of average load 0.119116 LDB: TIME 3839.59 LOAD: AVG 0.119116 MAX 0.164781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.84 MB LDB: TIME 3839.59 LOAD: AVG 0.119116 MAX 0.164781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: TIME 3839.59 LOAD: AVG 0.119116 MAX 0.164781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3839.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3839.59 PRESSURE: 1477000 -20.8208 -6.4693 85.5441 -6.4702 -83.5017 44.5365 85.5439 44.536 -134.899 GPRESSURE: 1477000 7.46825 -23.7948 77.7265 12.807 -21.0381 17.7269 109.323 -20.1079 -115.312 PRESSAVG: 1477000 54.3432 -12.8825 -9.07942 -12.8824 -22.0165 -24.1577 -9.07941 -24.1577 -23.3496 GPRESSAVG: 1477000 54.4425 -12.8923 -9.15678 -12.6829 -22.1357 -23.8912 -9.34248 -24.2667 -23.2249 TIMING: 1477000 CPU: 3837.87, 0.00257564/step Wall: 3837.87, 0.00257564/step, 6.09783 hours remaining, 212.566406 MB of memory in use. ENERGY: 1477000 582.2604 1817.7279 1740.5626 101.1878 -211733.0693 17898.5214 0.0000 0.0000 34644.5342 -154948.2749 300.4554 -189592.8092 -154854.8779 299.6814 -79.7405 -42.9606 561946.0850 2.9924 3.0273 PRESSURE: 1478000 48.1352 63.8097 91.8968 63.8096 -67.4991 83.9219 91.8981 83.922 84.8723 GPRESSURE: 1478000 100.48 152.9 61.6089 56.9336 -1.56879 74.6123 122.873 123.262 81.5013 PRESSAVG: 1478000 -9.01682 8.41543 -4.13089 8.41541 5.61423 5.49528 -4.13088 5.49525 -1.14723 GPRESSAVG: 1478000 -8.9206 8.40875 -4.03114 8.18682 5.63987 5.90965 -3.98918 5.33481 -1.15969 TIMING: 1478000 CPU: 3840.43, 0.00256084/step Wall: 3840.43, 0.00256084/step, 6.06207 hours remaining, 212.636719 MB of memory in use. ENERGY: 1478000 603.1899 1808.0695 1707.9688 105.3185 -212422.1522 18231.4487 0.0000 0.0000 34387.1408 -155579.0160 298.2231 -189966.1568 -155486.0030 299.0145 21.8361 60.1376 561054.3677 -1.5166 -1.4801 PRESSURE: 1479000 152.898 33.8804 113.065 33.8808 56.982 -25.4586 113.066 -25.4583 249.315 GPRESSURE: 1479000 191.756 26.8429 161.668 -0.616104 99.5798 -51.8651 165.91 -6.69518 259.603 PRESSAVG: 1479000 -21.3938 15.3139 16.7204 15.3138 -15.7504 -1.57095 16.7204 -1.57091 42.9477 GPRESSAVG: 1479000 -21.1923 15.2319 16.801 15.3199 -15.985 -1.72959 16.5371 -1.32935 42.8946 TIMING: 1479000 CPU: 3842.99, 0.00256247/step Wall: 3842.99, 0.00256247/step, 6.06522 hours remaining, 212.636719 MB of memory in use. ENERGY: 1479000 572.9441 1833.6444 1699.0070 106.7118 -212736.2426 18602.4610 0.0000 0.0000 34322.6205 -155598.8538 297.6636 -189921.4742 -155497.5936 298.6051 153.0651 183.6465 560859.0323 1.9345 1.9058 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1480000 WRITING COORDINATES TO RESTART FILE AT STEP 1480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1480000 -37.7157 15.3994 -52.9334 15.3985 37.9476 -97.3474 -52.9339 -97.3479 -262.538 GPRESSURE: 1480000 -56.502 62.033 -122.426 -11.0454 63.5335 -53.1171 86.3935 -173.953 -162.688 PRESSAVG: 1480000 -23.8107 2.33598 -21.2069 2.33592 -8.74807 -13.6503 -21.2068 -13.6504 37.6173 GPRESSAVG: 1480000 -23.8334 2.55158 -21.347 1.96068 -8.24335 -13.5437 -20.9832 -13.6674 37.5728 TIMING: 1480000 CPU: 3845.6, 0.00261582/step Wall: 3845.6, 0.00261582/step, 6.19077 hours remaining, 212.636719 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: 1480000 620.4026 1840.0814 1734.1599 120.7692 -212224.4175 18122.3198 0.0000 0.0000 34397.4934 -155389.1913 298.3129 -189786.6847 -155300.7343 298.6222 -87.4353 -51.8855 560649.9185 1.6862 1.8320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1480000 LDB: ============= START OF LOAD BALANCING ============== 3849.64 LDB: ============== END OF LOAD BALANCING =============== 3849.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3849.64 LDB: ============= START OF LOAD BALANCING ============== 3849.89 LDB: Largest compute 5795 load 0.026087 is 21.9% of average load 0.118974 LDB: Average compute 0.001340 is 1.1% of average load 0.118974 LDB: TIME 3849.9 LOAD: AVG 0.118974 MAX 0.161941 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.973 MB LDB: TIME 3849.9 LOAD: AVG 0.118974 MAX 0.161941 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.973 MB LDB: TIME 3849.9 LOAD: AVG 0.118974 MAX 0.161941 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.973 MB LDB: ============== END OF LOAD BALANCING =============== 3849.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3849.9 PRESSURE: 1481000 -346.239 28.7224 155.876 28.7223 -110.694 11.2002 155.877 11.1988 -16.9749 GPRESSURE: 1481000 -227.923 39.3941 201.636 -11.6961 -130.304 7.33629 117.931 21.5644 -21.0265 PRESSAVG: 1481000 19.6799 5.22764 2.95704 5.22763 9.46844 -23.4675 2.95703 -23.4675 -15.4727 GPRESSAVG: 1481000 20.0063 4.97237 3.43545 5.46948 9.25702 -23.5033 2.53351 -23.3768 -15.5415 TIMING: 1481000 CPU: 3848.17, 0.0025689/step Wall: 3848.17, 0.0025689/step, 6.07901 hours remaining, 211.343750 MB of memory in use. ENERGY: 1481000 618.5311 1801.7321 1718.7725 99.7192 -212682.5604 18192.6380 0.0000 0.0000 34471.8270 -155779.3407 298.9576 -190251.1676 -155690.5411 298.2882 -157.9691 -126.4180 562323.4568 4.5585 4.5739 PRESSURE: 1482000 121.06 4.94708 -25.5145 4.94788 -112.183 -160.278 -25.5139 -160.279 25.8366 GPRESSURE: 1482000 149.593 1.98347 -39.7766 -11.344 -46.7167 -78.8575 -11.4637 -220.344 42.5989 PRESSAVG: 1482000 12.6753 1.76535 -1.66387 1.76536 -1.28926 -50.5712 -1.66386 -50.5712 -17.3883 GPRESSAVG: 1482000 12.5604 2.20871 -1.99989 1.93556 -1.30196 -50.8671 -1.03226 -50.6017 -17.4573 TIMING: 1482000 CPU: 3850.74, 0.00256198/step Wall: 3850.74, 0.00256198/step, 6.06192 hours remaining, 211.343750 MB of memory in use. ENERGY: 1482000 606.4284 1787.0089 1756.7548 110.5067 -212639.3820 18446.0622 0.0000 0.0000 34284.7824 -155647.8387 297.3354 -189932.6211 -155562.0549 298.1246 11.5712 48.4917 560957.9772 -2.0007 -2.0663 PRESSURE: 1483000 263.381 -36.2605 36.1467 -36.261 100.814 60.3832 36.1461 60.3834 -134.568 GPRESSURE: 1483000 288.449 19.5426 79.7118 -110.153 118.865 101.424 -1.97376 -16.828 -70.5608 PRESSAVG: 1483000 29.8541 -23.0006 -12.2989 -23.0005 -5.06441 -4.17607 -12.2989 -4.1761 -21.603 GPRESSAVG: 1483000 29.7794 -23.5105 -12.0762 -22.8586 -5.11953 -3.9251 -12.9053 -4.32917 -21.5454 TIMING: 1483000 CPU: 3853.3, 0.00256042/step Wall: 3853.3, 0.00256042/step, 6.05752 hours remaining, 211.343750 MB of memory in use. ENERGY: 1483000 611.8794 1784.6978 1710.9455 105.8611 -212777.1522 18277.3798 0.0000 0.0000 34586.2869 -155700.1018 299.9502 -190286.3887 -155607.0232 298.2313 76.5424 112.2509 559827.5407 1.0622 1.0382 PRESSURE: 1484000 10.1354 -190.417 -188.997 -190.417 83.3222 -109.337 -188.996 -109.338 -245.103 GPRESSURE: 1484000 59.9867 -306.096 -199.563 -124.469 106.544 -84.0114 -246.281 -43.7978 -223.269 PRESSAVG: 1484000 -15.9456 -1.44425 -23.8071 -1.44426 22.1399 -2.59774 -23.8071 -2.5977 3.21463 GPRESSAVG: 1484000 -15.747 -1.37788 -24.1239 -1.50974 22.0515 -2.85675 -23.7259 -2.55944 3.00363 TIMING: 1484000 CPU: 3855.85, 0.00255256/step Wall: 3855.85, 0.00255256/step, 6.03822 hours remaining, 211.343750 MB of memory in use. ENERGY: 1484000 624.1740 1769.0466 1698.8464 107.1027 -213020.8462 18354.0100 0.0000 0.0000 34742.9379 -155724.7285 301.3088 -190467.6665 -155629.0757 298.4165 -50.5483 -18.9129 560093.8562 3.1363 3.1027 LDB: ============= START OF LOAD BALANCING ============== 3859.88 LDB: ============== END OF LOAD BALANCING =============== 3859.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3859.88 LDB: ============= START OF LOAD BALANCING ============== 3860.14 LDB: Largest compute 5795 load 0.024147 is 20.3% of average load 0.119020 LDB: Average compute 0.001345 is 1.1% of average load 0.119020 LDB: TIME 3860.14 LOAD: AVG 0.11902 MAX 0.165255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.66 MB LDB: TIME 3860.14 LOAD: AVG 0.11902 MAX 0.165255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: TIME 3860.14 LOAD: AVG 0.11902 MAX 0.165255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: ============== END OF LOAD BALANCING =============== 3860.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3860.15 PRESSURE: 1485000 -163.377 155.174 343.121 155.175 40.8592 110.98 343.121 110.979 -10.5874 GPRESSURE: 1485000 -149.322 189.568 273.264 68.1665 78.4596 87.4343 316.222 78.942 28.914 PRESSAVG: 1485000 -8.36524 -1.52605 -10.2083 -1.52603 6.09071 7.57954 -10.2083 7.57955 18.2878 GPRESSAVG: 1485000 -8.52434 -1.45183 -10.3503 -1.45847 6.49674 7.55058 -10.0909 7.64159 18.2616 TIMING: 1485000 CPU: 3858.42, 0.00256992/step Wall: 3858.42, 0.00256992/step, 6.07858 hours remaining, 211.281250 MB of memory in use. ENERGY: 1485000 609.2277 1769.8389 1716.8771 102.7580 -212301.9923 18272.4190 0.0000 0.0000 34392.9669 -155437.9046 298.2736 -189830.8716 -155343.9503 298.5262 -44.3683 -13.9830 562898.4496 5.3378 5.4113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1485000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1485000 WRITING COORDINATES TO RESTART FILE AT STEP 1485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1486000 100.599 229.161 -28.524 229.16 15.6209 -145.338 -28.5237 -145.339 -130.858 GPRESSURE: 1486000 136.043 229.2 17.9165 159.75 34.2609 -104.381 -11.1973 -184.791 -70.0205 PRESSAVG: 1486000 11.8658 32.429 -13.0539 32.429 -4.91412 -27.6064 -13.0539 -27.6064 12.5933 GPRESSAVG: 1486000 11.8902 32.7731 -12.7727 32.4986 -4.91592 -27.678 -12.8851 -27.5607 12.7547 TIMING: 1486000 CPU: 3861.01, 0.00259235/step Wall: 3861.01, 0.00259235/step, 6.13092 hours remaining, 211.351562 MB of memory in use. ENERGY: 1486000 591.8752 1753.3379 1730.0032 105.9607 -212396.6628 18353.3454 0.0000 0.0000 34553.5837 -155308.5566 299.6666 -189862.1404 -155216.4387 299.4249 -4.8793 33.4279 561050.3212 6.5150 6.5763 PRESSURE: 1487000 -108.967 -88.1621 80.1108 -88.1618 -392.959 -85.8959 80.1117 -85.8961 128.58 GPRESSURE: 1487000 -40.2192 -80.1002 54.8844 -178.516 -378.128 -124.075 141.838 -123.713 137.982 PRESSAVG: 1487000 8.92128 -3.5557 0.671855 -3.55573 -13.7395 -0.656902 0.67187 -0.656855 5.76498 GPRESSAVG: 1487000 9.04747 -3.94493 0.49756 -3.8523 -13.9056 -0.344582 0.772213 -0.515413 5.85366 TIMING: 1487000 CPU: 3863.56, 0.00254719/step Wall: 3863.56, 0.00254719/step, 6.02339 hours remaining, 211.351562 MB of memory in use. ENERGY: 1487000 594.6813 1811.6992 1694.0511 107.5791 -211837.4644 17818.1723 0.0000 0.0000 34631.9709 -155179.3106 300.3464 -189811.2814 -155078.8639 299.0718 -124.4487 -93.4549 561304.0782 0.3156 0.3319 PRESSURE: 1488000 -113.38 68.825 -23.0392 68.8247 -161.608 89.1431 -23.0376 89.1407 64.4182 GPRESSURE: 1488000 -67.9266 74.7016 -96.7235 41.854 -154.264 102.676 35.9115 96.0116 110.041 PRESSAVG: 1488000 -2.78676 4.13448 1.23125 4.13451 -34.5578 -13.4636 1.23133 -13.4637 37.6116 GPRESSAVG: 1488000 -2.85697 4.49272 1.39105 4.50399 -34.5182 -13.8389 1.47192 -13.5707 37.553 TIMING: 1488000 CPU: 3866.11, 0.00255661/step Wall: 3866.11, 0.00255661/step, 6.04497 hours remaining, 211.351562 MB of memory in use. ENERGY: 1488000 600.1651 1802.3197 1717.6454 100.1826 -212158.9721 18100.3371 0.0000 0.0000 34642.5661 -155195.7561 300.4383 -189838.3223 -155107.2484 300.0130 -70.1899 -37.3832 561092.1308 0.0890 0.0593 LDB: ============= START OF LOAD BALANCING ============== 3870.15 LDB: ============== END OF LOAD BALANCING =============== 3870.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3870.15 LDB: ============= START OF LOAD BALANCING ============== 3870.41 LDB: Largest compute 5795 load 0.024046 is 20.2% of average load 0.119121 LDB: Average compute 0.001337 is 1.1% of average load 0.119121 LDB: TIME 3870.41 LOAD: AVG 0.119121 MAX 0.165262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.922 MB LDB: TIME 3870.41 LOAD: AVG 0.119121 MAX 0.165262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: TIME 3870.41 LOAD: AVG 0.119121 MAX 0.165262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: ============== END OF LOAD BALANCING =============== 3870.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3870.42 PRESSURE: 1489000 -118.706 172.179 56.6611 172.179 -182.934 22.3594 56.6618 22.3601 33.1509 GPRESSURE: 1489000 -79.1161 242.869 51.3117 111.125 -201.466 28.0256 49.6413 61.4568 114.228 PRESSAVG: 1489000 6.94165 -5.05447 7.4389 -5.05442 -20.7263 30.1486 7.4389 30.1486 19.562 GPRESSAVG: 1489000 6.79789 -5.12204 7.17169 -5.08049 -20.2892 30.2305 7.64825 30.1196 19.5577 TIMING: 1489000 CPU: 3868.69, 0.00257221/step Wall: 3868.69, 0.00257221/step, 6.08112 hours remaining, 210.515625 MB of memory in use. ENERGY: 1489000 584.8196 1742.7953 1721.2053 123.4473 -211748.5633 18005.5389 0.0000 0.0000 34340.0811 -155230.6758 297.8150 -189570.7569 -155140.4376 299.7739 -89.4965 -55.4511 562059.6393 1.9258 2.0221 PRESSURE: 1490000 -190.423 -136.166 -158.391 -136.167 -306.066 102.544 -158.391 102.543 -365.528 GPRESSURE: 1490000 -191.657 -124.528 -283.402 -20.4566 -223.333 154.389 -121.196 81.459 -335.551 PRESSAVG: 1490000 -16.7601 -14.8641 -7.49351 -14.8641 8.37309 -13.8282 -7.49352 -13.8282 25.8991 GPRESSAVG: 1490000 -16.9019 -14.7439 -7.36394 -15.238 8.29397 -13.3342 -7.52831 -13.9335 26.1449 TIMING: 1490000 CPU: 3871.26, 0.00257244/step Wall: 3871.26, 0.00257244/step, 6.08096 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: 1490000 630.9741 1769.9732 1715.5900 95.1201 -211729.4531 17783.1271 0.0000 0.0000 34447.9611 -155286.7075 298.7506 -189734.6687 -155191.7926 299.1294 -287.3392 -250.1804 562385.7106 5.8374 5.8457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1490000 WRITING COORDINATES TO DCD FILE MD.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 -65.8965 -41.9247 -88.9951 -41.9249 -193.936 -97.2626 -88.9947 -97.2626 -176.737 GPRESSURE: 1491000 -93.5831 13.7149 5.96092 -34.3488 -143.695 -24.9236 -83.7309 -149.328 -119.928 PRESSAVG: 1491000 29.376 -4.74169 5.32028 -4.74167 -3.18564 1.50248 5.32025 1.50249 -20.4138 GPRESSAVG: 1491000 29.3947 -4.27577 5.22974 -5.16175 -3.04694 1.11773 5.43185 1.04174 -20.5774 TIMING: 1491000 CPU: 3873.84, 0.00258595/step Wall: 3873.84, 0.00258595/step, 6.11217 hours remaining, 210.714844 MB of memory in use. ENERGY: 1491000 617.3208 1836.2745 1726.2917 91.3358 -211901.3011 17983.8030 0.0000 0.0000 34496.9912 -155149.2842 299.1758 -189646.2754 -155057.8111 299.3299 -145.5232 -119.0689 561266.3144 1.9255 1.9234 PRESSURE: 1492000 165.244 44.9003 -134.711 44.9002 104.029 28.5426 -134.711 28.5429 155.849 GPRESSURE: 1492000 193.33 71.5919 -40.1504 67.1787 99.9965 30.1582 -93.5888 18.9239 228.036 PRESSAVG: 1492000 -15.1271 10.6403 3.15976 10.6403 -22.892 21.707 3.15978 21.707 30.0077 GPRESSAVG: 1492000 -14.9875 10.9245 3.2073 11.4117 -23.1006 21.9153 2.73456 22.199 30.3591 TIMING: 1492000 CPU: 3876.4, 0.00255848/step Wall: 3876.4, 0.00255848/step, 6.04654 hours remaining, 210.714844 MB of memory in use. ENERGY: 1492000 570.2304 1809.7909 1727.8058 108.4751 -212464.6507 18467.2748 0.0000 0.0000 34437.9742 -155343.0995 298.6640 -189781.0736 -155246.4447 299.4653 141.7074 173.7875 560097.4086 -2.6705 -2.5763 LDB: ============= START OF LOAD BALANCING ============== 3880.43 LDB: ============== END OF LOAD BALANCING =============== 3880.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3880.44 LDB: ============= START OF LOAD BALANCING ============== 3880.69 LDB: Largest compute 5795 load 0.023190 is 19.5% of average load 0.119048 LDB: Average compute 0.001336 is 1.1% of average load 0.119048 LDB: TIME 3880.7 LOAD: AVG 0.119048 MAX 0.164304 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.832 MB LDB: TIME 3880.7 LOAD: AVG 0.119048 MAX 0.164304 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.031 MB LDB: TIME 3880.7 LOAD: AVG 0.119048 MAX 0.164304 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3880.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3880.7 PRESSURE: 1493000 -9.92885 -114.803 126.744 -114.802 -65.0816 172.881 126.744 172.883 -60.7603 GPRESSURE: 1493000 -26.1863 -94.0569 192.347 -125.906 -24.943 95.5175 86.9285 176.179 19.0639 PRESSAVG: 1493000 -21.1312 10.1492 25.0158 10.1492 -4.6949 21.7544 25.0159 21.7544 10.1011 GPRESSAVG: 1493000 -21.0741 9.3222 25.0075 9.91879 -4.94264 21.2705 25.3721 21.7909 10.1475 TIMING: 1493000 CPU: 3878.97, 0.00257115/step Wall: 3878.97, 0.00257115/step, 6.07577 hours remaining, 211.226562 MB of memory in use. ENERGY: 1493000 605.3048 1784.7281 1723.4839 92.2807 -212085.5418 18180.0881 0.0000 0.0000 34526.9935 -155172.6626 299.4360 -189699.6561 -155078.8503 299.4458 -45.2569 -10.6885 562209.7475 -5.2417 -5.2897 PRESSURE: 1494000 -335.729 29.4774 -12.7166 29.4768 -192.505 3.25865 -12.716 3.26002 -207.788 GPRESSURE: 1494000 -341.058 17.0857 -14.2079 4.06406 -122.992 30.4003 -22.4301 -6.6404 -175.009 PRESSAVG: 1494000 -14.0082 13.6299 -9.57419 13.6299 27.1432 14.2535 -9.57418 14.2535 -7.79861 GPRESSAVG: 1494000 -14.126 14.2028 -9.65878 13.2662 27.1392 14.4783 -9.59913 14.0208 -7.72687 TIMING: 1494000 CPU: 3881.54, 0.00256451/step Wall: 3881.54, 0.00256451/step, 6.05938 hours remaining, 211.226562 MB of memory in use. ENERGY: 1494000 590.8556 1802.2322 1749.4634 105.6581 -211866.5360 17792.3632 0.0000 0.0000 34452.4400 -155373.5234 298.7894 -189825.9635 -155276.3112 299.0405 -245.3403 -213.0197 562678.5299 1.7788 1.7621 WRITING COORDINATES TO DCD FILE MD.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: 1495000 -197.863 59.0021 -92.0944 59.0017 11.6106 44.0826 -92.0958 44.0814 170.947 GPRESSURE: 1495000 -148.762 76.2325 -50.6139 12.1447 79.8401 -27.4172 -69.3474 95.7544 165.51 PRESSAVG: 1495000 4.19257 22.0487 -0.18327 22.0487 13.6921 -8.61292 -0.183282 -8.61293 -30.1707 GPRESSAVG: 1495000 4.08494 21.7989 0.00120723 22.4764 13.8929 -9.14229 -0.40262 -8.20329 -30.1753 TIMING: 1495000 CPU: 3884.19, 0.00264914/step Wall: 3884.19, 0.00264914/step, 6.25859 hours remaining, 211.226562 MB of memory in use. ENERGY: 1495000 579.3053 1739.1782 1772.8319 111.9292 -212404.7147 18414.5431 0.0000 0.0000 34538.8584 -155248.0685 299.5389 -189786.9269 -155156.8242 299.7035 -5.1016 32.1962 560348.7265 -4.0953 -4.0658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1495000 PRESSURE: 1496000 -75.8555 62.8579 -175.263 62.8574 -115.853 65.6109 -175.262 65.6101 -130.284 GPRESSURE: 1496000 -23.34 89.1683 -240.009 73.3756 -42.6828 100.728 -177.8 174.824 -166.91 PRESSAVG: 1496000 -54.505 17.8972 -20.9544 17.8972 7.22814 -0.452893 -20.9543 -0.45286 44.7651 GPRESSAVG: 1496000 -54.1152 18.3623 -20.785 17.6742 7.1403 -0.20241 -20.8882 -1.00238 44.427 TIMING: 1496000 CPU: 3886.75, 0.00255902/step Wall: 3886.75, 0.00255902/step, 6.04497 hours remaining, 211.226562 MB of memory in use. ENERGY: 1496000 592.5707 1770.1904 1741.5921 107.1399 -211946.4380 18007.1038 0.0000 0.0000 34461.2396 -155266.6015 298.8657 -189727.8411 -155173.3584 299.9016 -107.3308 -77.6442 560990.8995 -0.8372 -0.8493 LDB: ============= START OF LOAD BALANCING ============== 3890.78 LDB: ============== END OF LOAD BALANCING =============== 3890.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3890.79 LDB: ============= START OF LOAD BALANCING ============== 3891.04 LDB: Largest compute 5795 load 0.025715 is 21.6% of average load 0.119012 LDB: Average compute 0.001348 is 1.1% of average load 0.119012 LDB: TIME 3891.05 LOAD: AVG 0.119012 MAX 0.165744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.258 MB LDB: TIME 3891.05 LOAD: AVG 0.119012 MAX 0.165744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 3891.05 LOAD: AVG 0.119012 MAX 0.165744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: ============== END OF LOAD BALANCING =============== 3891.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3891.05 PRESSURE: 1497000 -92.0071 47.0686 -68.7085 47.0682 75.1854 39.9842 -68.7083 39.9843 -356.332 GPRESSURE: 1497000 -4.02797 9.63764 5.0744 62.2095 125.522 20.3225 -11.7941 26.037 -383.437 PRESSAVG: 1497000 -40.1356 -8.65167 17.1285 -8.65171 -0.208776 23.1202 17.1285 23.1202 -2.92582 GPRESSAVG: 1497000 -40.5439 -8.83682 16.7064 -8.51769 0.0397418 23.5365 17.5576 22.6655 -2.7488 TIMING: 1497000 CPU: 3889.33, 0.00257901/step Wall: 3889.33, 0.00257901/step, 6.09149 hours remaining, 211.484375 MB of memory in use. ENERGY: 1497000 630.6399 1758.4738 1737.3015 95.1599 -212230.3856 18197.7898 0.0000 0.0000 34485.9122 -155325.1086 299.0797 -189811.0208 -155240.7603 299.2426 -124.3847 -87.3144 563933.5197 -14.4234 -14.4176 PRESSURE: 1498000 53.8175 103.6 -124.781 103.601 12.1856 25.243 -124.782 25.2432 79.6333 GPRESSURE: 1498000 95.2153 6.21069 -95.1031 98.1809 72.1021 -52.6323 -156.021 55.6371 76.3173 PRESSAVG: 1498000 -18.1108 -10.919 22.8226 -10.919 47.8386 45.1136 22.8226 45.1136 -5.53589 GPRESSAVG: 1498000 -17.7902 -10.7288 22.8977 -11.2309 47.7421 44.8997 22.8291 45.2923 -5.54935 TIMING: 1498000 CPU: 3891.89, 0.00256062/step Wall: 3891.89, 0.00256062/step, 6.04734 hours remaining, 211.484375 MB of memory in use. ENERGY: 1498000 610.9946 1762.1003 1753.2497 104.3732 -212037.6837 18199.5751 0.0000 0.0000 34274.3861 -155333.0047 297.2453 -189607.3907 -155243.7130 299.1476 48.5455 81.2116 561134.2247 8.0640 8.1342 PRESSURE: 1499000 -160.814 -24.2295 13.4889 -24.2293 22.4621 -128.96 13.4873 -128.959 -205.128 GPRESSURE: 1499000 -157.588 -64.2721 25.5463 -102.193 78.6243 -97.5004 68.135 -93.6359 -160.642 PRESSAVG: 1499000 8.60475 -21.3097 6.61252 -21.3097 -6.38904 30.7543 6.61252 30.7543 -9.32909 GPRESSAVG: 1499000 8.83834 -21.7527 7.0757 -21.0663 -6.47598 30.7031 6.25965 30.7378 -9.51728 TIMING: 1499000 CPU: 3894.44, 0.00255746/step Wall: 3894.44, 0.00255746/step, 6.03917 hours remaining, 211.484375 MB of memory in use. ENERGY: 1499000 585.7749 1770.8240 1740.6065 106.1041 -212170.5650 18027.0238 0.0000 0.0000 34485.3736 -155454.8582 299.0750 -189940.2317 -155364.7488 299.1662 -114.4935 -79.8685 562188.9374 -2.3711 -2.3850 PRESSURE: 1500000 -52.9807 36.8595 -133.845 36.8604 -215.283 -112.59 -133.844 -112.591 -160.14 GPRESSURE: 1500000 -61.7137 46.206 -106.584 -36.1471 -172.53 -68.2083 -149.297 -121.228 -106.62 PRESSAVG: 1500000 -22.8315 -18.8707 -16.3525 -18.8707 9.06883 -9.35086 -16.3525 -9.35082 6.07288 GPRESSAVG: 1500000 -23.0459 -19.1095 -16.6378 -18.3749 8.96389 -9.30646 -15.8196 -9.19984 6.44423 TIMING: 1500000 CPU: 3897, 0.00255815/step Wall: 3897, 0.00255815/step, 6.04007 hours remaining, 211.484375 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: 1500000 604.8707 1747.9832 1755.7258 104.9537 -211974.1556 17870.6208 0.0000 0.0000 34448.2694 -155441.7321 298.7533 -189890.0014 -155349.5110 299.6874 -142.8013 -113.6211 562043.4996 -2.5633 -2.5459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500000 WRITING COORDINATES TO DCD FILE MD.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 ============== 3901.2 LDB: ============== END OF LOAD BALANCING =============== 3901.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3901.2 LDB: ============= START OF LOAD BALANCING ============== 3901.46 LDB: Largest compute 5795 load 0.024226 is 20.3% of average load 0.119106 LDB: Average compute 0.001337 is 1.1% of average load 0.119106 LDB: TIME 3901.46 LOAD: AVG 0.119106 MAX 0.166466 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 3901.46 LOAD: AVG 0.119106 MAX 0.166466 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 3901.46 LOAD: AVG 0.119106 MAX 0.166466 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3901.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3901.47 PRESSURE: 1501000 40.8646 22.7652 -7.03127 22.7654 -213.62 -31.2051 -7.03111 -31.205 68.9901 GPRESSURE: 1501000 43.8028 -2.6227 -15.5368 58.9589 -128.372 -88.4069 -25.5017 -44.4362 85.2079 PRESSAVG: 1501000 -0.707183 24.8058 16.8792 24.8058 7.20551 -14.6237 16.8792 -14.6236 -5.80264 GPRESSAVG: 1501000 -0.596684 25.0072 16.6773 24.2118 7.38872 -14.4789 16.7858 -15.0011 -6.04928 TIMING: 1501000 CPU: 3899.74, 0.00273439/step Wall: 3899.74, 0.00273439/step, 6.45543 hours remaining, 212.058594 MB of memory in use. ENERGY: 1501000 610.8455 1714.2345 1767.3090 95.2941 -212332.5257 18342.9278 0.0000 0.0000 34636.2039 -155165.7109 300.3831 -189801.9148 -155070.6796 299.3177 -34.5884 0.2128 562212.3215 0.2319 0.2476 PRESSURE: 1502000 125.39 50.1865 10.9638 50.1871 134.206 125.063 10.9646 125.064 -17.036 GPRESSURE: 1502000 128.513 -63.1388 38.218 120.765 139.882 111.387 -41.5513 44.4628 69.4101 PRESSAVG: 1502000 -11.7679 2.03992 -11.1728 2.03992 0.0302088 18.5702 -11.1728 18.5701 21.2237 GPRESSAVG: 1502000 -11.8878 2.24073 -11.285 1.9013 -0.00304837 17.9042 -10.9063 19.1583 21.2635 TIMING: 1502000 CPU: 3902.29, 0.00255755/step Wall: 3902.29, 0.00255755/step, 6.03723 hours remaining, 212.128906 MB of memory in use. ENERGY: 1502000 586.1131 1742.9437 1728.2887 106.9087 -212014.5878 18334.1001 0.0000 0.0000 34447.5590 -155068.6745 298.7471 -189516.2336 -154972.5477 299.5086 80.8532 112.6014 563333.2306 3.1620 3.1242 PRESSURE: 1503000 -88.5933 109.986 -49.3729 109.986 -21.6525 -3.47523 -49.3728 -3.47533 -132.515 GPRESSURE: 1503000 -23.8739 93.2488 -145.007 95.3479 10.8338 -51.1853 75.4182 38.4063 -130.443 PRESSAVG: 1503000 -14.861 -4.82738 8.27669 -4.82738 23.5583 9.17918 8.2767 9.17915 5.96356 GPRESSAVG: 1503000 -14.9452 -5.10219 8.31218 -4.61654 23.5833 9.77614 8.17354 8.37989 5.95238 TIMING: 1503000 CPU: 3904.86, 0.0025622/step Wall: 3904.86, 0.0025622/step, 6.04749 hours remaining, 212.128906 MB of memory in use. ENERGY: 1503000 629.6960 1731.4168 1748.5333 104.5307 -212120.5282 18112.2805 0.0000 0.0000 34505.0610 -155289.0099 299.2458 -189794.0709 -155193.7538 299.2050 -80.9202 -47.8275 561362.8013 4.8870 4.8635 PRESSURE: 1504000 232.644 -6.33552 41.5929 -6.3358 -30.0926 67.4698 41.593 67.4695 77.0555 GPRESSURE: 1504000 210.851 -10.7414 65.8616 -16.0169 53.9032 38.4914 104.136 54.2664 103.982 PRESSAVG: 1504000 8.04883 12.9691 0.306152 12.9691 2.16495 -7.38418 0.306179 -7.38418 9.40066 GPRESSAVG: 1504000 8.04386 13.7803 0.472846 13.1872 2.13518 -7.77835 0.124777 -7.16245 9.42386 TIMING: 1504000 CPU: 3907.42, 0.00256428/step Wall: 3907.42, 0.00256428/step, 6.0517 hours remaining, 212.128906 MB of memory in use. ENERGY: 1504000 605.1124 1811.1541 1762.0351 97.0233 -212519.2705 18365.0338 0.0000 0.0000 34247.5341 -155631.3778 297.0124 -189878.9118 -155538.0625 298.8461 93.2024 122.9124 561998.3315 6.5381 6.5343 LDB: ============= START OF LOAD BALANCING ============== 3911.46 LDB: ============== END OF LOAD BALANCING =============== 3911.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3911.46 LDB: ============= START OF LOAD BALANCING ============== 3911.71 LDB: Largest compute 5795 load 0.023977 is 20.2% of average load 0.118989 LDB: Average compute 0.001334 is 1.1% of average load 0.118989 LDB: TIME 3911.72 LOAD: AVG 0.118989 MAX 0.165538 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.004 MB LDB: TIME 3911.72 LOAD: AVG 0.118989 MAX 0.165538 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: TIME 3911.72 LOAD: AVG 0.118989 MAX 0.165538 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: ============== END OF LOAD BALANCING =============== 3911.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3911.72 PRESSURE: 1505000 -34.4546 135.739 -38.4438 135.74 40.1365 93.999 -38.444 93.9989 -243.682 GPRESSURE: 1505000 -39.2109 96.0379 -106.782 168.246 98.296 133.462 -60.8394 25.5815 -193.942 PRESSAVG: 1505000 47.0508 42.352 -15.9442 42.352 -12.6664 -0.619016 -15.9442 -0.61901 -37.9693 GPRESSAVG: 1505000 47.1528 41.6347 -16.1149 42.2444 -12.533 -0.0178182 -15.8541 -1.09914 -38.1168 TIMING: 1505000 CPU: 3910, 0.0025784/step Wall: 3910, 0.0025784/step, 6.08431 hours remaining, 210.515625 MB of memory in use. ENERGY: 1505000 633.4506 1769.7497 1712.3239 102.3770 -212258.2091 18085.9441 0.0000 0.0000 34215.8889 -155738.4749 296.7379 -189954.3637 -155641.8774 298.3974 -79.3334 -44.9524 560976.0421 -1.1950 -1.1657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1505000 WRITING COORDINATES TO DCD FILE MD.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: 1506000 183.044 105.122 46.2531 105.122 168.936 -76.3082 46.2516 -76.3085 147.529 GPRESSURE: 1506000 210.404 -15.6991 47.4782 166.377 193.166 -132.563 142.746 -12.7532 203.963 PRESSAVG: 1506000 37.6624 11.486 -20.444 11.486 -12.5345 -6.72925 -20.444 -6.72923 -11.4677 GPRESSAVG: 1506000 37.3678 11.7702 -20.5157 11.5018 -12.2839 -7.36378 -20.4732 -5.75567 -11.4228 TIMING: 1506000 CPU: 3913.45, 0.0034506/step Wall: 3913.45, 0.0034506/step, 8.14149 hours remaining, 210.515625 MB of memory in use. ENERGY: 1506000 582.4497 1782.2838 1706.0687 105.5107 -212577.1013 18293.8202 0.0000 0.0000 34599.7783 -155507.1900 300.0672 -190106.9682 -155409.4448 298.6096 166.5030 202.5109 559815.1267 4.5534 4.5537 PRESSURE: 1507000 -92.1739 -71.1424 -12.1783 -71.1425 -276.713 3.63808 -12.1792 3.63775 36.9776 GPRESSURE: 1507000 10.0909 -130.103 -128.531 -64.5969 -256.11 -33.0685 70.111 -69.5173 19.5007 PRESSAVG: 1507000 -11.5976 -25.7933 -1.22913 -25.7933 5.61955 54.5991 -1.22908 54.5991 23.5445 GPRESSAVG: 1507000 -11.5932 -25.9724 -0.995599 -25.5465 5.48818 54.786 -1.64366 54.0927 23.4861 TIMING: 1507000 CPU: 3916.02, 0.0025671/step Wall: 3916.02, 0.0025671/step, 6.05623 hours remaining, 210.515625 MB of memory in use. ENERGY: 1507000 608.2048 1773.5039 1721.2158 106.4608 -212375.1566 18213.9152 0.0000 0.0000 34449.1649 -155502.6910 298.7610 -189951.8560 -155405.8245 299.1402 -110.6364 -75.5063 562026.4358 5.8555 5.7937 PRESSURE: 1508000 -158.4 33.5781 137.768 33.5765 -17.2344 78.2113 137.769 78.2118 -343.49 GPRESSURE: 1508000 -201.164 42.8942 60.4744 80.5964 37.961 15.0735 91.2219 80.0541 -255.018 PRESSAVG: 1508000 3.11148 1.77263 -2.33031 1.77264 4.89976 -22.3163 -2.33026 -22.3162 -12.6492 GPRESSAVG: 1508000 3.10918 1.63157 -2.35583 1.65592 4.82009 -22.6845 -2.20192 -21.9854 -12.4851 TIMING: 1508000 CPU: 3918.58, 0.0025655/step Wall: 3918.58, 0.0025655/step, 6.05174 hours remaining, 210.515625 MB of memory in use. ENERGY: 1508000 601.8037 1801.3378 1713.4745 99.8408 -212754.3351 17988.8727 0.0000 0.0000 34674.8954 -155874.1103 300.7187 -190549.0058 -155769.0043 298.2635 -173.0413 -139.4069 559932.7737 -1.5460 -1.5186 LDB: ============= START OF LOAD BALANCING ============== 3922.62 LDB: ============== END OF LOAD BALANCING =============== 3922.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3922.62 LDB: ============= START OF LOAD BALANCING ============== 3922.88 LDB: Largest compute 5795 load 0.024020 is 20.2% of average load 0.118986 LDB: Average compute 0.001338 is 1.1% of average load 0.118986 LDB: TIME 3922.88 LOAD: AVG 0.118986 MAX 0.165373 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.004 MB LDB: TIME 3922.88 LOAD: AVG 0.118986 MAX 0.165373 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.211 MB LDB: TIME 3922.88 LOAD: AVG 0.118986 MAX 0.165373 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.211 MB LDB: ============== END OF LOAD BALANCING =============== 3922.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3922.89 PRESSURE: 1509000 -187.895 -45.2793 -31.5392 -45.278 -22.9812 263.546 -31.5392 263.545 -26.6131 GPRESSURE: 1509000 -131.917 -148.316 -14.8988 -32.5125 12.7729 244.241 -110.674 187.176 -9.62015 PRESSAVG: 1509000 -11.9887 8.40773 -1.34413 8.40775 -13.0025 23.4014 -1.34412 23.4014 19.0439 GPRESSAVG: 1509000 -12.2225 8.18114 -1.54755 8.5026 -12.8975 23.773 -1.2814 22.9125 19.1719 TIMING: 1509000 CPU: 3921.16, 0.00257686/step Wall: 3921.16, 0.00257686/step, 6.07781 hours remaining, 211.996094 MB of memory in use. ENERGY: 1509000 588.4382 1776.3182 1746.7380 100.1708 -212204.0661 18151.3417 0.0000 0.0000 34550.1128 -155290.9464 299.6365 -189841.0593 -155194.5961 299.0481 -79.1629 -42.9215 562286.4795 -1.9824 -1.9827 PRESSURE: 1510000 -139.5 56.9557 -122.257 56.9552 167.214 -6.91995 -122.258 -6.92126 -65.6676 GPRESSURE: 1510000 -81.6042 73.1885 -158.953 -7.91685 199.262 1.53688 -27.5456 12.9519 -64.0153 PRESSAVG: 1510000 -0.943526 21.1795 4.50992 21.1794 -3.12569 23.3756 4.50991 23.3756 3.12617 GPRESSAVG: 1510000 -0.927996 21.2953 4.30011 20.7931 -3.12239 23.6475 4.28935 23.5251 2.99378 TIMING: 1510000 CPU: 3923.73, 0.00256715/step Wall: 3923.73, 0.00256715/step, 6.0542 hours remaining, 212.195312 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: 1510000 599.1785 1797.4166 1742.1883 108.9255 -212155.2344 18140.6077 0.0000 0.0000 34460.9819 -155305.9359 298.8635 -189766.9178 -155217.5186 299.4318 -12.6511 17.8807 562057.6976 -0.3143 -0.3522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1510000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1510000 WRITING COORDINATES TO RESTART FILE AT STEP 1510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1511000 -133.428 -211.844 -34.9891 -211.844 43.1762 28.3305 -34.9889 28.3306 183.24 GPRESSURE: 1511000 -148.888 -291.547 37.1758 -110.458 103.792 51.2547 -11.5333 43.7342 223.577 PRESSAVG: 1511000 -9.39716 23.9173 -3.2566 23.9173 28.9329 3.12577 -3.25661 3.12574 -23.9372 GPRESSAVG: 1511000 -9.57133 24.5544 -2.79887 23.6052 28.836 2.74748 -3.49758 3.07917 -24.038 TIMING: 1511000 CPU: 3926.6, 0.00287809/step Wall: 3926.6, 0.00287809/step, 6.78669 hours remaining, 212.324219 MB of memory in use. ENERGY: 1511000 581.0065 1808.4413 1761.1710 104.9928 -212443.7450 18396.4981 0.0000 0.0000 34540.3162 -155251.3190 299.5515 -189791.6353 -155160.7165 299.5427 30.9962 59.4937 561732.7018 -1.4671 -1.5911 PRESSURE: 1512000 -22.3842 108.296 -0.686996 108.297 134.445 -68.2179 -0.685136 -68.2175 -51.668 GPRESSURE: 1512000 17.5537 146.886 -48.5158 8.80789 194.236 -80.6906 76.7851 -82.3362 -36.2684 PRESSAVG: 1512000 2.54132 -15.4047 -16.852 -15.4048 24.1027 1.81824 -16.852 1.81825 -17.4529 GPRESSAVG: 1512000 2.51795 -15.4208 -16.9416 -14.845 24.3121 2.22129 -16.5585 2.2057 -17.3895 TIMING: 1512000 CPU: 3929.17, 0.0025666/step Wall: 3929.17, 0.0025666/step, 6.05147 hours remaining, 212.324219 MB of memory in use. ENERGY: 1512000 589.4369 1798.2743 1758.4623 112.2719 -211986.2927 18033.5908 0.0000 0.0000 34510.2453 -155184.0113 299.2907 -189694.2565 -155091.0326 300.1851 20.1308 58.5070 561378.7172 3.0637 3.1468 LDB: ============= START OF LOAD BALANCING ============== 3933.21 LDB: ============== END OF LOAD BALANCING =============== 3933.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3933.21 LDB: ============= START OF LOAD BALANCING ============== 3933.47 LDB: Largest compute 5795 load 0.022784 is 19.1% of average load 0.119062 LDB: Average compute 0.001336 is 1.1% of average load 0.119062 LDB: TIME 3933.47 LOAD: AVG 0.119062 MAX 0.170333 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.027 MB LDB: TIME 3933.47 LOAD: AVG 0.119062 MAX 0.170333 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: TIME 3933.47 LOAD: AVG 0.119062 MAX 0.170333 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3933.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3933.48 PRESSURE: 1513000 -457.781 250.275 76.5017 250.275 121.809 128.737 76.5016 128.737 -31.0793 GPRESSURE: 1513000 -358.324 219.706 154.155 227.495 101.202 60.8768 63.5107 216.417 -2.58516 PRESSAVG: 1513000 -1.94469 -1.18057 -2.38554 -1.18058 -2.14279 -3.54744 -2.3856 -3.54744 -11.005 GPRESSAVG: 1513000 -1.94358 -1.70335 -2.0371 -0.928799 -2.51864 -3.56538 -2.55628 -3.82452 -10.8487 TIMING: 1513000 CPU: 3931.75, 0.00258395/step Wall: 3931.75, 0.00258395/step, 6.09166 hours remaining, 210.312500 MB of memory in use. ENERGY: 1513000 574.9914 1798.7195 1728.0864 112.6197 -212097.1435 17997.3900 0.0000 0.0000 34550.5572 -155334.7793 299.6403 -189885.3365 -155241.5063 299.5872 -122.3503 -86.5691 561337.1153 -5.0308 -5.1036 PRESSURE: 1514000 5.83147 130.298 -2.6785 130.298 -116.128 -60.9318 -2.67963 -60.933 5.20746 GPRESSURE: 1514000 59.5697 62.5244 114.102 136.859 -111.873 -84.3965 6.99312 -30.2686 49.7232 PRESSAVG: 1514000 14.8327 16.9041 -10.3541 16.9041 6.99724 10.5777 -10.3541 10.5777 -24.0367 GPRESSAVG: 1514000 14.9632 17.1618 -10.2318 16.3494 7.31112 10.23 -10.755 11.2858 -24.5045 TIMING: 1514000 CPU: 3934.32, 0.00256491/step Wall: 3934.32, 0.00256491/step, 6.04605 hours remaining, 210.515625 MB of memory in use. ENERGY: 1514000 593.9163 1790.8562 1734.4653 94.5399 -212016.3416 18253.6662 0.0000 0.0000 34362.3216 -155186.5760 298.0079 -189548.8976 -155094.4752 299.6895 -35.0296 -0.8601 564825.2331 -0.7356 -0.7434 PRESSURE: 1515000 -128.071 -80.0017 187.835 -80.0008 -207.904 92.1854 187.835 92.1854 -274.703 GPRESSURE: 1515000 -114.076 -46.3749 229.255 -86.3691 -175.699 128.445 153.58 25.5539 -224.238 PRESSAVG: 1515000 3.01887 -8.12495 4.24207 -8.125 15.3518 -26.7428 4.24212 -26.7428 -17.3979 GPRESSAVG: 1515000 2.67442 -7.31785 3.9398 -8.41348 15.4356 -26.5278 4.67279 -27.471 -17.0854 TIMING: 1515000 CPU: 3936.89, 0.00257065/step Wall: 3936.89, 0.00257065/step, 6.05887 hours remaining, 210.515625 MB of memory in use. ENERGY: 1515000 593.9704 1809.0787 1744.0779 90.8763 -211733.7127 17835.9048 0.0000 0.0000 34458.4978 -155201.3067 298.8420 -189659.8046 -155109.1864 300.2682 -203.5593 -171.3374 563025.3842 0.3242 0.3415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1515000 WRITING COORDINATES TO DCD FILE MD.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: 1516000 -129.036 117.921 -106.996 117.921 -222.763 52.8626 -106.996 52.8642 203.934 GPRESSURE: 1516000 -102.246 23.3988 -106.327 221.487 -137.514 101.881 -87.9923 -1.79792 186.405 PRESSAVG: 1516000 -25.1958 -20.933 13.8923 -20.933 -3.46021 3.31364 13.8923 3.31362 8.09531 GPRESSAVG: 1516000 -24.9235 -21.6322 13.3798 -20.5519 -3.51491 3.2434 14.3909 3.66003 8.09332 TIMING: 1516000 CPU: 3939.58, 0.00269403/step Wall: 3939.58, 0.00269403/step, 6.34893 hours remaining, 210.515625 MB of memory in use. ENERGY: 1516000 570.6275 1801.7865 1736.1650 99.7096 -212439.8854 18277.9233 0.0000 0.0000 34504.2338 -155449.4397 299.2386 -189953.6735 -155353.1293 299.6734 -49.2884 -17.7852 562370.1427 -6.8536 -6.7817 LDB: ============= START OF LOAD BALANCING ============== 3943.62 LDB: ============== END OF LOAD BALANCING =============== 3943.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3943.62 LDB: ============= START OF LOAD BALANCING ============== 3943.88 LDB: Largest compute 5795 load 0.022477 is 18.9% of average load 0.119065 LDB: Average compute 0.001336 is 1.1% of average load 0.119065 LDB: TIME 3943.89 LOAD: AVG 0.119065 MAX 0.168752 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.547 MB LDB: TIME 3943.89 LOAD: AVG 0.119065 MAX 0.168752 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 3943.89 LOAD: AVG 0.119065 MAX 0.168752 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: ============== END OF LOAD BALANCING =============== 3943.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3943.89 PRESSURE: 1517000 -54.7964 23.0186 -3.07517 23.019 -136.764 -48.7445 -3.07549 -48.744 -229.683 GPRESSURE: 1517000 -17.9061 39.1208 68.6976 39.169 -115.124 -17.1018 -102.447 -61.6136 -184.248 PRESSAVG: 1517000 10.0675 4.13492 -17.93 4.13489 -14.2887 0.374317 -17.93 0.374318 26.5496 GPRESSAVG: 1517000 10.2458 4.14536 -17.6948 4.06747 -14.1934 0.171647 -18.4796 0.339845 26.3706 TIMING: 1517000 CPU: 3942.17, 0.00258393/step Wall: 3942.17, 0.00258393/step, 6.08875 hours remaining, 210.574219 MB of memory in use. ENERGY: 1517000 580.9687 1771.4156 1733.9281 92.2801 -211906.6932 18017.8675 0.0000 0.0000 34491.7470 -155218.4863 299.1303 -189710.2332 -155120.0735 299.6507 -140.4144 -105.7594 562772.3405 7.4428 7.4743 PRESSURE: 1518000 -162.712 22.8544 43.4147 22.8543 -285.104 47.8753 43.415 47.8746 -323.074 GPRESSURE: 1518000 -54.3781 31.5515 116.914 36.5425 -258.353 98.3118 66.9991 -18.737 -354.84 PRESSAVG: 1518000 22.4397 -26.2554 -7.14116 -26.2554 -17.8998 -11.138 -7.14116 -11.138 -9.37086 GPRESSAVG: 1518000 22.2128 -26.1732 -7.21068 -26.4193 -17.9963 -10.9322 -6.94048 -11.3324 -9.10511 TIMING: 1518000 CPU: 3944.73, 0.00255988/step Wall: 3944.73, 0.00255988/step, 6.03135 hours remaining, 210.773438 MB of memory in use. ENERGY: 1518000 577.8602 1816.0647 1759.7113 110.9114 -211981.4007 18045.6218 0.0000 0.0000 34332.7974 -155338.4341 297.7518 -189671.2314 -155247.3413 299.3515 -256.9632 -222.5238 562530.5772 -1.6103 -1.6296 PRESSURE: 1519000 -278.118 -181.571 -97.2656 -181.572 -83.0362 -40.1717 -97.2656 -40.1735 -52.8582 GPRESSURE: 1519000 -172.415 -185.706 -148.625 -223.014 -95.1078 -49.8765 -121.518 -15.8729 -53.4501 PRESSAVG: 1519000 16.496 -1.11163 13.4736 -1.11168 10.8591 47.7512 13.4736 47.7512 -32.042 GPRESSAVG: 1519000 16.731 -1.29841 13.4005 -1.11216 10.9508 47.8656 13.3307 48.1385 -32.3642 TIMING: 1519000 CPU: 3947.3, 0.00256669/step Wall: 3947.3, 0.00256669/step, 6.04669 hours remaining, 210.773438 MB of memory in use. ENERGY: 1519000 595.9271 1756.7189 1731.8731 98.2040 -212301.8640 18073.8387 0.0000 0.0000 34352.0252 -155693.2770 297.9186 -190045.3021 -155594.1609 298.5398 -138.0042 -106.9909 560853.4661 -1.5623 -1.5608 PRESSURE: 1520000 58.1798 1.50779 161.405 1.50742 -79.9352 -97.474 161.405 -97.4734 -116.313 GPRESSURE: 1520000 91.7075 -54.875 75.8892 127.297 -67.696 -97.9829 145.016 -72.0244 -62.7582 PRESSAVG: 1520000 26.1904 28.3201 9.52756 28.3201 -19.0071 -7.07974 9.52754 -7.07976 -4.22175 GPRESSAVG: 1520000 26.056 28.7148 8.8852 28.365 -19.1346 -6.93083 9.71608 -6.85624 -4.02119 TIMING: 1520000 CPU: 3949.87, 0.00257119/step Wall: 3949.87, 0.00257119/step, 6.05658 hours remaining, 210.773438 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: 1520000 584.6346 1817.1633 1736.4693 102.4386 -212356.2986 18221.4453 0.0000 0.0000 34673.0956 -155221.0518 300.7031 -189894.1475 -155127.3304 299.2632 -46.0229 -12.9156 563264.3416 0.9872 0.9667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1520000 WRITING COORDINATES TO DCD FILE MD.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 ============== 3954.04 LDB: ============== END OF LOAD BALANCING =============== 3954.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3954.05 LDB: ============= START OF LOAD BALANCING ============== 3954.3 LDB: Largest compute 5795 load 0.022312 is 18.7% of average load 0.119092 LDB: Average compute 0.001342 is 1.1% of average load 0.119092 LDB: TIME 3954.31 LOAD: AVG 0.119092 MAX 0.168273 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.836 MB LDB: TIME 3954.31 LOAD: AVG 0.119092 MAX 0.168273 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.039 MB LDB: TIME 3954.31 LOAD: AVG 0.119092 MAX 0.168273 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.039 MB LDB: ============== END OF LOAD BALANCING =============== 3954.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3954.31 PRESSURE: 1521000 100.357 58.6504 230.691 58.6506 166.883 146.197 230.692 146.196 -7.9297 GPRESSURE: 1521000 110.678 27.4731 214.199 93.8208 225.104 181.098 273.621 80.5198 18.3545 PRESSAVG: 1521000 20.3782 -13.0304 12.4716 -13.0303 -20.5553 17.0062 12.4716 17.0062 11.071 GPRESSAVG: 1521000 20.1271 -13.2464 12.4469 -12.9486 -20.426 16.7905 12.5851 16.899 11.3084 TIMING: 1521000 CPU: 3952.59, 0.00272383/step Wall: 3952.59, 0.00272383/step, 6.41537 hours remaining, 213.027344 MB of memory in use. ENERGY: 1521000 590.3973 1742.0891 1729.1699 102.3218 -212317.3190 18254.2891 0.0000 0.0000 34484.7434 -155414.3085 299.0696 -189899.0520 -155320.6226 299.0995 86.4368 118.0454 561253.2104 3.6313 3.6698 PRESSURE: 1522000 -170.307 -7.28532 -25.5852 -7.28526 -79.8224 -150.38 -25.5854 -150.381 -47.187 GPRESSURE: 1522000 -116.326 26.0821 6.56928 -3.85517 -72.1892 -35.0117 -4.78905 -230.079 -10.6268 PRESSAVG: 1522000 -18.061 -2.2091 -1.80172 -2.2091 -6.59968 0.408218 -1.80175 0.408172 25.9589 GPRESSAVG: 1522000 -18.1735 -2.17601 -1.37662 -2.30673 -6.27948 0.28932 -2.15277 0.796036 25.7529 TIMING: 1522000 CPU: 3955.15, 0.00256344/step Wall: 3955.15, 0.00256344/step, 6.0369 hours remaining, 213.027344 MB of memory in use. ENERGY: 1522000 609.3416 1745.7359 1724.0404 109.6036 -212521.9041 18232.4489 0.0000 0.0000 34529.7329 -155571.0007 299.4598 -190100.7335 -155471.7771 298.8427 -99.1056 -66.3806 561605.7452 0.4327 0.4333 PRESSURE: 1523000 -126.045 238.634 -58.8247 238.634 -63.5675 -19.2646 -58.8241 -19.2648 113.999 GPRESSURE: 1523000 -101.037 218.652 -54.4164 202.655 -15.5175 -31.8425 -85.034 48.0175 140.461 PRESSAVG: 1523000 -17.9454 -19.8481 9.49806 -19.848 -6.74635 6.49725 9.49802 6.49729 34.6526 GPRESSAVG: 1523000 -17.4735 -20.0172 9.24127 -19.9517 -7.30209 6.79896 10.2013 6.04571 34.6153 TIMING: 1523000 CPU: 3957.72, 0.00256539/step Wall: 3957.72, 0.00256539/step, 6.04079 hours remaining, 213.027344 MB of memory in use. ENERGY: 1523000 648.2954 1748.5754 1734.6001 97.7960 -212753.9161 18378.9213 0.0000 0.0000 34586.0195 -155559.7085 299.9479 -190145.7280 -155464.7942 298.5064 -25.2043 7.9689 560063.8629 3.3203 3.2799 PRESSURE: 1524000 78.4921 100.584 13.2315 100.585 -112.542 46.4547 13.2302 46.4529 175.854 GPRESSURE: 1524000 129.784 83.2665 11.6111 81.4085 -65.4425 32.1181 -97.2814 -1.66594 171.777 PRESSAVG: 1524000 -15.111 -21.4376 -0.553232 -21.4376 15.3452 12.1838 -0.55324 12.1838 12.649 GPRESSAVG: 1524000 -15.4591 -21.832 -0.513219 -21.5513 15.4348 12.3839 -0.819739 12.4823 13.1327 TIMING: 1524000 CPU: 3960.28, 0.00256048/step Wall: 3960.28, 0.00256048/step, 6.0285 hours remaining, 213.027344 MB of memory in use. ENERGY: 1524000 594.9498 1780.2385 1703.1797 85.5781 -212745.3431 18517.2993 0.0000 0.0000 34615.5587 -155448.5391 300.2041 -190064.0978 -155361.3904 298.8189 47.2680 78.7062 561536.0155 4.2944 4.3695 LDB: ============= START OF LOAD BALANCING ============== 3964.32 LDB: ============== END OF LOAD BALANCING =============== 3964.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3964.32 LDB: ============= START OF LOAD BALANCING ============== 3964.57 LDB: Largest compute 5795 load 0.021579 is 18.1% of average load 0.119038 LDB: Average compute 0.001344 is 1.1% of average load 0.119038 LDB: TIME 3964.58 LOAD: AVG 0.119038 MAX 0.167398 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.793 MB LDB: TIME 3964.58 LOAD: AVG 0.119038 MAX 0.167398 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: TIME 3964.58 LOAD: AVG 0.119038 MAX 0.167398 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3964.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3964.58 PRESSURE: 1525000 -255.338 91.5238 122.419 91.5245 -0.0410983 124.325 122.418 124.325 -184.515 GPRESSURE: 1525000 -201.816 98.0111 134.469 34.2115 34.548 140.331 130.51 151.386 -161.783 PRESSAVG: 1525000 -11.0351 -3.68158 -7.14255 -3.68154 17.4378 0.521902 -7.1425 0.52189 -13.3757 GPRESSAVG: 1525000 -10.5987 -3.60936 -7.51083 -3.47527 17.3989 0.0488473 -6.90666 0.594203 -13.562 TIMING: 1525000 CPU: 3962.85, 0.00257376/step Wall: 3962.85, 0.00257376/step, 6.05907 hours remaining, 212.117188 MB of memory in use. ENERGY: 1525000 567.5535 1751.7543 1744.6850 101.9881 -211851.9724 17975.7216 0.0000 0.0000 34569.7967 -155140.4732 299.8072 -189710.2700 -155043.9756 299.5528 -146.6316 -109.6838 561855.0120 -2.3243 -2.2539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1525000 WRITING COORDINATES TO DCD FILE MD.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 87.5484 -90.871 22.8617 -90.8708 -63.622 76.1871 22.862 76.187 112.167 GPRESSURE: 1526000 222.872 -107.163 137.179 -4.56155 -35.9145 118.003 -10.3734 35.2024 55.0827 PRESSAVG: 1526000 -17.6369 -23.0597 11.9584 -23.0597 5.06813 17.0725 11.9584 17.0726 11.4678 GPRESSAVG: 1526000 -17.9011 -22.9783 12.5874 -22.7856 5.01722 17.2136 11.5764 16.5176 11.5619 TIMING: 1526000 CPU: 3965.53, 0.00268076/step Wall: 3965.53, 0.00268076/step, 6.3102 hours remaining, 212.242188 MB of memory in use. ENERGY: 1526000 607.4178 1785.8380 1739.3252 96.6789 -212373.6680 18423.8359 0.0000 0.0000 34322.2802 -155398.2918 297.6606 -189720.5720 -155306.4306 299.2525 45.3644 80.6802 562272.9001 -0.3670 -0.4407 PRESSURE: 1527000 -209.192 -119.771 -154.99 -119.77 -213.156 -191.111 -154.99 -191.112 -183.494 GPRESSURE: 1527000 -129.876 -60.4385 -69.3501 -176.5 -191.32 -171.982 -118.971 -225.215 -185.927 PRESSAVG: 1527000 -2.87893 -52.7998 -7.92222 -52.7998 -5.85412 18.9896 -7.92223 18.9896 19.2482 GPRESSAVG: 1527000 -2.67998 -52.3603 -8.10443 -53.335 -5.80179 18.8399 -7.29533 19.0088 19.0718 TIMING: 1527000 CPU: 3968.1, 0.00256434/step Wall: 3968.1, 0.00256434/step, 6.03547 hours remaining, 212.242188 MB of memory in use. ENERGY: 1527000 647.7623 1815.9751 1726.8797 100.8264 -212517.8940 18153.6170 0.0000 0.0000 34413.6939 -155659.1396 298.4534 -190072.8335 -155573.2629 298.5705 -201.9473 -169.0409 562902.4545 3.5050 3.5300 PRESSURE: 1528000 -91.4593 13.1645 -37.673 13.165 -72.9357 -53.8517 -37.6729 -53.8524 -93.0575 GPRESSURE: 1528000 -91.1737 -40.0823 -38.0018 -28.5317 -30.9067 21.9944 -71.013 -16.5892 -28.2869 PRESSAVG: 1528000 2.57807 -3.7663 13.2798 -3.7663 2.08635 34.0656 13.2798 34.0656 12.1879 GPRESSAVG: 1528000 2.4938 -3.99749 12.9819 -3.54243 2.46855 34.167 13.3445 34.393 11.8875 TIMING: 1528000 CPU: 3970.66, 0.00256312/step Wall: 3970.66, 0.00256312/step, 6.03189 hours remaining, 212.242188 MB of memory in use. ENERGY: 1528000 614.4973 1743.0655 1725.2153 98.4168 -212356.6596 18072.2649 0.0000 0.0000 34449.9108 -155653.2889 298.7675 -190103.1997 -155553.5971 298.2823 -85.8175 -50.1224 560027.1610 5.6175 5.6166 LDB: ============= START OF LOAD BALANCING ============== 3974.7 LDB: ============== END OF LOAD BALANCING =============== 3974.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3974.7 LDB: ============= START OF LOAD BALANCING ============== 3974.95 LDB: Largest compute 5795 load 0.021574 is 18.1% of average load 0.119017 LDB: Average compute 0.001340 is 1.1% of average load 0.119017 LDB: TIME 3974.96 LOAD: AVG 0.119017 MAX 0.165951 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.801 MB LDB: TIME 3974.96 LOAD: AVG 0.119017 MAX 0.165951 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.879 MB LDB: TIME 3974.96 LOAD: AVG 0.119017 MAX 0.165951 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.879 MB LDB: ============== END OF LOAD BALANCING =============== 3974.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3974.96 PRESSURE: 1529000 -80.0155 -36.5473 -37.0178 -36.5463 -369.117 -153.543 -37.017 -153.541 -329.72 GPRESSURE: 1529000 -91.5324 35.7041 4.41929 -109.316 -329.152 -148.414 -17.4396 -200.304 -264.306 PRESSAVG: 1529000 -7.98068 22.1153 -0.00485098 22.1153 -9.19042 11.692 -0.0048516 11.692 15.1618 GPRESSAVG: 1529000 -7.52876 22.4866 0.223123 21.6127 -9.57558 11.8562 -0.538837 11.1595 15.1451 TIMING: 1529000 CPU: 3973.24, 0.00257577/step Wall: 3973.24, 0.00257577/step, 6.06093 hours remaining, 212.253906 MB of memory in use. ENERGY: 1529000 629.5371 1788.9312 1731.8538 94.1088 -211824.6562 17865.5693 0.0000 0.0000 34378.9929 -155335.6631 298.1525 -189714.6560 -155245.9161 298.6836 -259.6174 -228.3300 563590.1136 -0.6698 -0.6531 PRESSURE: 1530000 2.31019 -81.5658 -108.427 -81.5662 292.857 177.98 -108.427 177.98 28.4827 GPRESSURE: 1530000 103.806 -25.1921 6.85353 -126.411 296.963 105.71 -123.085 169.447 24.794 PRESSAVG: 1530000 39.9068 4.13359 12.3055 4.13355 -23.7531 1.75057 12.3055 1.75059 0.722348 GPRESSAVG: 1530000 39.6283 4.21858 12.5069 4.85792 -23.5485 1.53147 12.5362 2.01611 0.81404 TIMING: 1530000 CPU: 3975.81, 0.00256797/step Wall: 3975.81, 0.00256797/step, 6.04186 hours remaining, 212.324219 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: 1530000 581.9930 1798.8045 1758.2391 95.9432 -212617.5225 18525.5582 0.0000 0.0000 34527.3335 -155329.6510 299.4389 -189856.9845 -155233.4247 299.0507 107.8832 141.8545 561537.2220 5.6254 5.6313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1530000 WRITING COORDINATES TO DCD FILE MD.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 279.413 56.7009 -105.406 56.7013 426.993 -84.8938 -105.406 -84.8943 -148.233 GPRESSURE: 1531000 332.106 5.26395 4.19805 38.9744 371.982 -139.251 -161.991 -56.2747 -52.4201 PRESSAVG: 1531000 -12.8987 5.55267 9.43108 5.55264 4.187 3.16213 9.43107 3.16211 15.1897 GPRESSAVG: 1531000 -12.5781 4.99515 9.11767 5.36463 3.63808 2.9281 9.54478 3.37097 15.3493 TIMING: 1531000 CPU: 3978.4, 0.0025913/step Wall: 3978.4, 0.0025913/step, 6.09604 hours remaining, 212.324219 MB of memory in use. ENERGY: 1531000 592.3623 1737.2964 1752.0627 96.6621 -212918.2605 18586.2439 0.0000 0.0000 34714.6068 -155439.0264 301.0631 -190153.6332 -155345.9855 299.2821 186.0576 217.2226 559193.1319 2.1593 2.1364 PRESSURE: 1532000 212.325 141.698 26.759 141.698 222.153 -163.975 26.7591 -163.975 -190.916 GPRESSURE: 1532000 247.351 108.314 31.7163 219.478 201.694 -67.9836 66.0472 -212.643 -110.551 PRESSAVG: 1532000 10.9497 3.32234 -17.3096 3.32234 -29.4892 6.85906 -17.3096 6.8591 8.46966 GPRESSAVG: 1532000 10.5889 3.37876 -17.1884 3.37805 -29.4159 7.11444 -17.4857 6.50357 8.76766 TIMING: 1532000 CPU: 3980.96, 0.00256278/step Wall: 3980.96, 0.00256278/step, 6.02823 hours remaining, 212.324219 MB of memory in use. ENERGY: 1532000 584.4012 1781.6400 1740.4110 110.6310 -212572.0424 18515.9473 0.0000 0.0000 34265.5318 -155573.4801 297.1685 -189839.0119 -155485.9866 298.7989 81.1869 112.8314 562487.6906 -3.3566 -3.3531 LDB: ============= START OF LOAD BALANCING ============== 3984.99 LDB: ============== END OF LOAD BALANCING =============== 3984.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3985 LDB: ============= START OF LOAD BALANCING ============== 3985.25 LDB: Largest compute 5795 load 0.022731 is 19.1% of average load 0.119052 LDB: Average compute 0.001346 is 1.1% of average load 0.119052 LDB: TIME 3985.26 LOAD: AVG 0.119052 MAX 0.165191 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.414 MB LDB: TIME 3985.26 LOAD: AVG 0.119052 MAX 0.165191 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: TIME 3985.26 LOAD: AVG 0.119052 MAX 0.165191 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3985.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3985.26 PRESSURE: 1533000 66.9657 154.238 -22.0661 154.239 -133.566 -3.49478 -22.0648 -3.49325 -135.14 GPRESSURE: 1533000 103.358 151.654 39.634 187.594 -88.0141 16.4626 0.59851 -14.9063 -118.363 PRESSAVG: 1533000 7.29242 -34.9044 -16.1812 -34.9045 -12.0395 16.2852 -16.1812 16.2852 -7.22029 GPRESSAVG: 1533000 7.18285 -34.514 -16.1014 -35.1676 -11.7316 16.4106 -16.3393 16.2362 -7.58571 TIMING: 1533000 CPU: 3983.53, 0.00257389/step Wall: 3983.53, 0.00257389/step, 6.05365 hours remaining, 210.820312 MB of memory in use. ENERGY: 1533000 618.3045 1771.0632 1728.9019 104.6849 -212599.7522 18306.7112 0.0000 0.0000 34439.4770 -155630.6095 298.6770 -190070.0865 -155528.9271 298.8855 -67.2468 -34.3397 562222.3868 -3.9891 -4.0448 PRESSURE: 1534000 60.6813 -31.017 79.9483 -31.0173 92.2821 37.5397 79.9482 37.5399 -95.3661 GPRESSURE: 1534000 54.0416 4.53587 119.359 2.12082 142.238 -27.1361 53.7154 81.9496 -45.0564 PRESSAVG: 1534000 -1.74293 -13.4924 -25.911 -13.4924 6.03395 -13.1176 -25.911 -13.1176 12.4269 GPRESSAVG: 1534000 -1.953 -13.769 -26.0582 -13.3342 6.30856 -12.7467 -25.4444 -13.0127 12.485 TIMING: 1534000 CPU: 3986.09, 0.00255541/step Wall: 3986.09, 0.00255541/step, 6.00948 hours remaining, 211.023438 MB of memory in use. ENERGY: 1534000 627.1034 1797.3187 1765.0979 108.5105 -212566.1996 18416.1711 0.0000 0.0000 34558.6329 -155293.3651 299.7104 -189851.9980 -155195.9678 299.0057 19.1991 50.4078 562024.8933 5.5726 5.6135 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1535000 WRITING COORDINATES TO RESTART FILE AT STEP 1535000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1535000 -270.906 33.5241 37.8201 33.5247 -156.733 71.8715 37.8211 71.8728 -289.957 GPRESSURE: 1535000 -245.774 -46.4883 91.6154 166.904 -104.495 97.7369 48.5197 92.9648 -268.881 PRESSAVG: 1535000 -10.2923 -0.263652 19.4757 -0.263643 41.9046 -42.6914 19.4757 -42.6913 -7.61495 GPRESSAVG: 1535000 -10.283 -0.833199 19.7006 -0.0655521 41.6706 -43.3023 19.287 -42.4482 -7.3925 TIMING: 1535000 CPU: 3988.66, 0.00256905/step Wall: 3988.66, 0.00256905/step, 6.04083 hours remaining, 211.152344 MB of memory in use. ENERGY: 1535000 636.7580 1747.6862 1739.7944 115.4414 -212446.1993 18095.6402 0.0000 0.0000 34155.5580 -155955.3212 296.2147 -190110.8791 -155868.6650 298.6325 -239.1987 -206.3833 561496.6510 7.9991 7.9984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1535000 WRITING VELOCITIES TO RESTART FILE AT STEP 1535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1536000 32.6724 -28.5299 61.2877 -28.5303 -180.497 -76.003 61.2897 -76.0019 -179.229 GPRESSURE: 1536000 37.6131 49.8517 42.1779 -91.6229 -124.52 -49.889 -5.10853 -13.5317 -138.473 PRESSAVG: 1536000 11.0474 14.3885 23.0593 14.3885 -4.25571 3.79998 23.0593 3.79998 -20.0329 GPRESSAVG: 1536000 11.0682 14.4457 23.0835 14.3487 -4.20304 3.83857 23.0178 3.90002 -20.2425 TIMING: 1536000 CPU: 3991.23, 0.00256904/step Wall: 3991.23, 0.00256904/step, 6.04009 hours remaining, 211.152344 MB of memory in use. ENERGY: 1536000 611.3133 1806.7860 1727.8175 105.2976 -212368.9447 18047.3264 0.0000 0.0000 34332.8117 -155737.5923 297.7519 -190070.4040 -155640.1166 298.1687 -109.0179 -75.1265 561856.9770 -4.4138 -4.4591 LDB: ============= START OF LOAD BALANCING ============== 3995.26 LDB: ============== END OF LOAD BALANCING =============== 3995.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3995.26 LDB: ============= START OF LOAD BALANCING ============== 3995.52 LDB: Largest compute 5795 load 0.021625 is 18.2% of average load 0.119077 LDB: Average compute 0.001345 is 1.1% of average load 0.119077 LDB: TIME 3995.52 LOAD: AVG 0.119077 MAX 0.168704 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.57 MB LDB: TIME 3995.52 LOAD: AVG 0.119077 MAX 0.168704 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: TIME 3995.52 LOAD: AVG 0.119077 MAX 0.168704 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3995.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3995.53 PRESSURE: 1537000 -286.627 86.2878 -56.0067 86.2887 -173.821 -46.193 -56.0063 -46.1919 -70.4292 GPRESSURE: 1537000 -239.397 99.7915 58.7063 80.6081 -108.949 -33.368 -56.8911 -81.3183 -84.5086 PRESSAVG: 1537000 -3.76422 -8.91118 -6.1702 -8.91116 -11.7277 -8.88317 -6.17023 -8.8832 1.28897 GPRESSAVG: 1537000 -3.65701 -9.02632 -6.3009 -9.39986 -11.9153 -8.72309 -6.1574 -9.02588 1.62985 TIMING: 1537000 CPU: 3993.8, 0.00257539/step Wall: 3993.8, 0.00257539/step, 6.05431 hours remaining, 211.996094 MB of memory in use. ENERGY: 1537000 600.1515 1735.1840 1730.0280 114.5734 -212411.4082 17991.4294 0.0000 0.0000 34569.3639 -155670.6781 299.8035 -190240.0420 -155575.6914 298.8041 -176.9592 -144.2847 561281.4476 -4.7343 -4.6475 PRESSURE: 1538000 81.2484 0.650953 65.0524 0.651814 37.5908 75.1959 65.0517 75.196 141.287 GPRESSURE: 1538000 84.2059 50.8883 2.69659 22.7032 85.0224 77.7691 63.452 131.399 185.275 PRESSAVG: 1538000 10.5759 10.8726 -18.7335 10.8726 -10.8805 -21.8596 -18.7334 -21.8597 14.5287 GPRESSAVG: 1538000 10.7602 11.4673 -18.8356 10.8844 -10.736 -22.0865 -18.7652 -21.4482 14.1305 TIMING: 1538000 CPU: 3996.36, 0.00255667/step Wall: 3996.36, 0.00255667/step, 6.0096 hours remaining, 212.195312 MB of memory in use. ENERGY: 1538000 590.1058 1826.0226 1717.7320 97.3402 -212397.8192 18173.3374 0.0000 0.0000 34416.7190 -155576.5622 298.4796 -189993.2812 -155486.6379 298.7102 86.7089 118.1677 559607.4150 4.7413 4.7182 PRESSURE: 1539000 170.401 -58.2513 -61.9468 -58.2516 362.403 -78.2166 -61.9468 -78.2173 -64.922 GPRESSURE: 1539000 199.435 -55.2404 -80.0752 -103.778 376.013 -9.01763 -55.3901 -50.8082 -4.13818 PRESSAVG: 1539000 34.3658 -5.82932 32.6999 -5.82933 -5.84235 -21.4376 32.6999 -21.4376 -32.0729 GPRESSAVG: 1539000 34.0136 -5.77803 33.0415 -5.69585 -5.62494 -21.0393 32.3727 -21.5769 -31.9508 TIMING: 1539000 CPU: 3998.91, 0.00255364/step Wall: 3998.91, 0.00255364/step, 6.00177 hours remaining, 212.195312 MB of memory in use. ENERGY: 1539000 603.0285 1892.9092 1718.1199 97.7800 -212400.2923 18426.2110 0.0000 0.0000 34283.2162 -155379.0276 297.3218 -189662.2438 -155282.9158 298.4499 155.9608 190.4367 561216.6691 -1.1831 -1.1874 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 1540000 -234.35 36.5008 -79.0036 36.5003 -171.252 36.4577 -79.0033 36.4569 33.7349 GPRESSURE: 1540000 -136.109 32.7202 27.0148 -21.868 -166.926 65.5093 -147.755 28.891 27.9324 PRESSAVG: 1540000 9.23219 23.3837 27.7047 23.3837 -53.3983 -0.500456 27.7047 -0.500436 40.7212 GPRESSAVG: 1540000 9.28765 23.1022 27.1496 23.8291 -53.4347 -0.840855 28.2844 -0.383398 40.8061 TIMING: 1540000 CPU: 4001.56, 0.00264934/step Wall: 4001.56, 0.00264934/step, 6.22594 hours remaining, 212.195312 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: 1540000 624.4630 1809.6176 1740.2259 98.2753 -212251.8284 18113.9861 0.0000 0.0000 34587.5148 -155277.7458 299.9609 -189865.2606 -155179.2634 300.1310 -123.9558 -91.7009 561304.9782 -1.1483 -1.1137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1540000 LDB: ============= START OF LOAD BALANCING ============== 4005.6 LDB: ============== END OF LOAD BALANCING =============== 4005.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4005.6 LDB: ============= START OF LOAD BALANCING ============== 4005.86 LDB: Largest compute 5795 load 0.022130 is 18.6% of average load 0.119065 LDB: Average compute 0.001338 is 1.1% of average load 0.119065 LDB: TIME 4005.86 LOAD: AVG 0.119065 MAX 0.166188 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.094 MB LDB: TIME 4005.86 LOAD: AVG 0.119065 MAX 0.166188 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.293 MB LDB: TIME 4005.86 LOAD: AVG 0.119065 MAX 0.166188 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.293 MB LDB: ============== END OF LOAD BALANCING =============== 4005.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4005.87 PRESSURE: 1541000 -59.9614 38.6546 100.895 38.6532 70.6869 94.0863 100.896 94.0882 208.765 GPRESSURE: 1541000 -43.3769 72.4857 142.002 90.6469 157.168 87.8144 61.7292 39.908 223.498 PRESSAVG: 1541000 17.1704 -10.8785 -13.3851 -10.8785 -15.7971 1.40621 -13.3851 1.4062 -4.81127 GPRESSAVG: 1541000 17.4687 -11.0382 -13.0057 -11.2793 -15.6375 1.45207 -14.3995 1.75114 -5.02503 TIMING: 1541000 CPU: 4004.13, 0.00257229/step Wall: 4004.13, 0.00257229/step, 6.04416 hours remaining, 211.226562 MB of memory in use. ENERGY: 1541000 596.0934 1799.7991 1742.2227 121.2433 -212399.5464 18346.8035 0.0000 0.0000 34617.5577 -155175.8267 300.2214 -189793.3844 -155081.8300 299.9344 73.1634 112.4296 561165.9664 -1.1460 -1.0646 PRESSURE: 1542000 -40.9058 -131.497 134.11 -131.497 -187.681 53.8241 134.109 53.8235 -84.6608 GPRESSURE: 1542000 -35.6864 -153.225 98.1769 -125.648 -153.438 70.8658 209.285 14.4189 -32.2174 PRESSAVG: 1542000 -13.4443 -4.28829 -5.16035 -4.28828 0.169138 -7.08976 -5.16035 -7.08971 16.4089 GPRESSAVG: 1542000 -13.7615 -4.31956 -5.28565 -3.92433 0.379835 -6.80164 -4.50283 -7.65598 16.4511 TIMING: 1542000 CPU: 4006.69, 0.00255632/step Wall: 4006.69, 0.00255632/step, 6.00594 hours remaining, 211.226562 MB of memory in use. ENERGY: 1542000 575.6862 1843.5834 1752.4581 107.6044 -211959.1649 17908.5212 0.0000 0.0000 34315.4838 -155455.8279 297.6017 -189771.3117 -155359.0037 300.0874 -104.4157 -73.7805 560991.5136 1.0446 1.0231 PRESSURE: 1543000 -57.2243 49.3891 0.839616 49.3884 43.4541 -237.246 0.838795 -237.246 -194.693 GPRESSURE: 1543000 -13.8106 -49.4527 -2.03607 77.3586 34.5787 -100.691 77.8464 -242.952 -146.491 PRESSAVG: 1543000 10.5344 8.11607 0.291878 8.11609 10.1187 13.0038 0.291838 13.0037 -16.9843 GPRESSAVG: 1543000 10.9271 8.05915 0.141712 7.94097 9.72665 12.9659 0.360743 12.6689 -17.3512 TIMING: 1543000 CPU: 4009.25, 0.00255897/step Wall: 4009.25, 0.00255897/step, 6.01145 hours remaining, 211.226562 MB of memory in use. ENERGY: 1543000 618.5950 1823.6758 1735.3544 104.6682 -212013.8846 18071.3353 0.0000 0.0000 34392.0674 -155268.1884 298.2658 -189660.2558 -155179.0030 299.7749 -69.4879 -41.9077 561176.6793 1.2229 1.1008 PRESSURE: 1544000 -85.74 39.327 119.062 39.3268 126.358 -97.9125 119.062 -97.9111 1.0827 GPRESSURE: 1544000 -75.701 37.8835 147.389 71.5925 222.422 -12.3061 106.198 -90.8594 -16.7781 PRESSAVG: 1544000 15.0452 -25.363 15.2221 -25.363 8.90672 6.31232 15.222 6.31231 -16.8219 GPRESSAVG: 1544000 14.5084 -25.1264 15.6125 -24.9685 8.97869 6.58308 15.1545 6.55978 -16.2862 TIMING: 1544000 CPU: 4011.81, 0.00255745/step Wall: 4011.81, 0.00255745/step, 6.00717 hours remaining, 211.226562 MB of memory in use. ENERGY: 1544000 615.7051 1779.0481 1725.3288 102.1073 -212316.5920 18295.0373 0.0000 0.0000 34579.1125 -155220.2530 299.8880 -189799.3655 -155130.1623 300.1880 13.9001 43.3145 560963.4972 2.3767 2.4003 LDB: ============= START OF LOAD BALANCING ============== 4015.84 LDB: ============== END OF LOAD BALANCING =============== 4015.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4015.84 LDB: ============= START OF LOAD BALANCING ============== 4016.1 LDB: Largest compute 5795 load 0.023344 is 19.6% of average load 0.119042 LDB: Average compute 0.001339 is 1.1% of average load 0.119042 LDB: TIME 4016.1 LOAD: AVG 0.119042 MAX 0.165547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 4016.1 LOAD: AVG 0.119042 MAX 0.165547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 4016.1 LOAD: AVG 0.119042 MAX 0.165547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4016.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4016.11 WRITING COORDINATES TO DCD FILE MD.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: 1545000 274.861 41.097 -231.627 41.0984 -59.1053 90.9616 -231.626 90.9625 -351.058 GPRESSURE: 1545000 314.214 40.1981 -128.523 -3.3235 -65.2864 131.845 -239.28 54.6163 -293.455 PRESSAVG: 1545000 19.5598 -5.55089 -14.2413 -5.55087 23.5327 -8.41195 -14.2413 -8.41197 -59.4339 GPRESSAVG: 1545000 19.7483 -5.71909 -14.5328 -5.79947 23.4105 -8.8795 -13.9133 -8.14042 -59.4482 TIMING: 1545000 CPU: 4014.58, 0.00277016/step Wall: 4014.58, 0.00277016/step, 6.50603 hours remaining, 211.917969 MB of memory in use. ENERGY: 1545000 550.7632 1775.8795 1748.0664 95.7659 -212199.6547 18109.4591 0.0000 0.0000 34619.6663 -155300.0543 300.2397 -189919.7206 -155207.9800 300.1909 -45.1009 -14.8427 562677.5878 -5.4472 -5.4298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1545000 PRESSURE: 1546000 226.025 94.9508 -149.33 94.9503 333.889 22.1601 -149.331 22.1593 165.567 GPRESSURE: 1546000 196.156 171.958 -104.093 -11.2235 349.553 43.9667 -216.086 70.2222 282.63 PRESSAVG: 1546000 28.5693 -6.52584 -7.24623 -6.52582 -18.632 -4.35558 -7.24625 -4.35559 -2.37922 GPRESSAVG: 1546000 28.5472 -6.4168 -7.2329 -6.95666 -18.5829 -4.54092 -7.59675 -4.46235 -2.4352 TIMING: 1546000 CPU: 4017.14, 0.00256648/step Wall: 4017.14, 0.00256648/step, 6.02696 hours remaining, 211.917969 MB of memory in use. ENERGY: 1546000 618.2963 1834.7671 1738.8662 107.4543 -212503.8305 18549.7410 0.0000 0.0000 34770.3093 -154884.3962 301.5462 -189654.7055 -154795.2046 299.8506 241.8271 276.1128 560192.9261 2.5193 2.5097 PRESSURE: 1547000 -17.307 -20.2559 -114.205 -20.2564 147.678 -21.2905 -114.205 -21.2903 209.02 GPRESSURE: 1547000 18.9043 -69.2875 -102.313 41.6063 177.159 -23.8188 -28.133 -26.5415 227.799 PRESSAVG: 1547000 18.9705 36.8387 -1.46383 36.8388 1.70607 -9.59893 -1.46382 -9.59894 -10.7637 GPRESSAVG: 1547000 18.8221 36.5202 -1.77094 37.0955 1.70118 -9.51579 -1.328 -9.3776 -10.7083 TIMING: 1547000 CPU: 4019.7, 0.00255948/step Wall: 4019.7, 0.00255948/step, 6.00979 hours remaining, 211.917969 MB of memory in use. ENERGY: 1547000 602.3738 1736.8515 1748.0305 112.5432 -212364.3445 18295.0552 0.0000 0.0000 34757.4802 -155112.0101 301.4349 -189869.4903 -155011.2050 299.9551 113.1304 141.2873 563693.1488 3.3043 3.2717 PRESSURE: 1548000 105.747 30.7767 10.0396 30.7767 49.2421 123.658 10.0397 123.656 0.634406 GPRESSURE: 1548000 166.105 4.5153 21.989 160.325 64.5574 64.2613 22.5112 164.387 25.5676 PRESSAVG: 1548000 7.25527 53.7138 28.8907 53.7138 5.74212 -13.8156 28.8907 -13.8156 -7.23574 GPRESSAVG: 1548000 7.21745 53.6415 29.2909 53.9213 6.09122 -13.6411 29.0839 -13.9094 -7.47615 TIMING: 1548000 CPU: 4022.27, 0.00256513/step Wall: 4022.27, 0.00256513/step, 6.02235 hours remaining, 211.917969 MB of memory in use. ENERGY: 1548000 572.7966 1843.3966 1761.9966 99.5582 -212464.2824 18228.1151 0.0000 0.0000 34343.1926 -155615.2266 297.8420 -189958.4192 -155523.5208 299.1849 51.8745 85.4099 562828.5182 1.9205 1.9442 LDB: ============= START OF LOAD BALANCING ============== 4026.3 LDB: ============== END OF LOAD BALANCING =============== 4026.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4026.31 LDB: ============= START OF LOAD BALANCING ============== 4026.56 LDB: Largest compute 5795 load 0.022833 is 19.2% of average load 0.119083 LDB: Average compute 0.001338 is 1.1% of average load 0.119083 LDB: TIME 4026.57 LOAD: AVG 0.119083 MAX 0.167757 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.445 MB LDB: TIME 4026.57 LOAD: AVG 0.119083 MAX 0.167757 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: TIME 4026.57 LOAD: AVG 0.119083 MAX 0.167757 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: ============== END OF LOAD BALANCING =============== 4026.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4026.57 PRESSURE: 1549000 6.11357 -47.195 30.6749 -47.1946 -146.001 -100.627 30.6746 -100.627 -59.2293 GPRESSURE: 1549000 -9.22878 -78.3705 -38.7061 51.3612 -97.212 -97.8689 117.845 -112.773 10.6582 PRESSAVG: 1549000 11.6088 9.29542 20.4865 9.29542 -4.82218 7.64359 20.4865 7.64355 -19.0614 GPRESSAVG: 1549000 11.755 9.89951 20.2488 9.09804 -5.11606 7.50886 20.5281 7.32552 -18.7474 TIMING: 1549000 CPU: 4024.84, 0.00257482/step Wall: 4024.84, 0.00257482/step, 6.04439 hours remaining, 211.484375 MB of memory in use. ENERGY: 1549000 587.8921 1800.4604 1719.2810 98.3324 -212123.4188 18201.4014 0.0000 0.0000 34491.7440 -155224.3075 299.1303 -189716.0515 -155121.5422 299.5577 -66.3722 -31.9275 561449.2768 -4.0916 -4.0361 PRESSURE: 1550000 8.63815 -161.164 229.632 -161.164 -148.973 72.8914 229.632 72.8906 -105.454 GPRESSURE: 1550000 53.6467 -177.942 201.053 -187.13 -140.722 47.3742 239.905 112.297 -55.8885 PRESSAVG: 1550000 24.7936 -2.64653 17.9755 -2.64651 -40.3674 23.2131 17.9755 23.2131 15.9165 GPRESSAVG: 1550000 24.7388 -2.68152 17.7002 -2.69455 -40.3642 23.3091 18.0431 23.5304 15.889 TIMING: 1550000 CPU: 4027.41, 0.00256266/step Wall: 4027.41, 0.00256266/step, 6.01513 hours remaining, 211.683594 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: 1550000 613.7186 1769.4873 1728.5630 110.5721 -211738.8857 17889.6309 0.0000 0.0000 34578.3682 -155048.5456 299.8815 -189626.9138 -154961.9069 299.9681 -81.9295 -47.6546 561406.1518 0.1142 0.0878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1550000 WRITING COORDINATES TO DCD FILE MD.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 -26.9261 -54.5096 149.211 -54.5093 -97.697 124.444 149.212 124.443 -69.452 GPRESSURE: 1551000 21.638 -20.8163 73.5675 -39.3552 -145.05 174.131 123.586 164.37 23.8084 PRESSAVG: 1551000 17.7348 -36.2267 9.28334 -36.2267 -48.6227 16.1008 9.28337 16.1008 22.5762 GPRESSAVG: 1551000 17.5956 -36.2483 9.63558 -36.1136 -48.5424 15.9847 9.08304 16.2369 22.7989 TIMING: 1551000 CPU: 4029.98, 0.00257884/step Wall: 4029.98, 0.00257884/step, 6.05239 hours remaining, 211.808594 MB of memory in use. ENERGY: 1551000 602.7927 1739.4274 1725.2874 102.8587 -212502.1821 18298.0836 0.0000 0.0000 34740.8921 -155292.8401 301.2910 -190033.7322 -155203.0434 299.3298 -64.6917 -33.2012 561825.4738 -2.7706 -2.7160 PRESSURE: 1552000 0.553332 52.42 158.521 52.421 156.354 41.9237 158.522 41.9227 -98.4986 GPRESSURE: 1552000 40.4572 28.9015 45.3354 36.2564 159.466 1.85943 207.469 58.4791 -26.364 PRESSAVG: 1552000 12.4092 9.34667 28.64 9.34669 35.018 12.9141 28.64 12.9141 -39.6632 GPRESSAVG: 1552000 12.5721 8.85971 28.4913 9.49949 34.9456 13.0106 28.5273 12.6082 -39.7803 TIMING: 1552000 CPU: 4032.54, 0.0025574/step Wall: 4032.54, 0.0025574/step, 6.00137 hours remaining, 211.808594 MB of memory in use. ENERGY: 1552000 608.4491 1802.1328 1731.5831 94.9100 -212053.8232 18225.6346 0.0000 0.0000 34492.6151 -155098.4985 299.1378 -189591.1136 -155000.1355 299.5189 19.4695 57.8530 561551.2181 2.5880 2.5791 LDB: ============= START OF LOAD BALANCING ============== 4036.57 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4036.57 LDB: =============== DONE WITH MIGRATION ================ 4036.58 LDB: ============= START OF LOAD BALANCING ============== 4036.83 LDB: Largest compute 5795 load 0.023333 is 19.6% of average load 0.119087 LDB: Average compute 0.001335 is 1.1% of average load 0.119087 LDB: TIME 4036.84 LOAD: AVG 0.119087 MAX 0.164407 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 4036.84 LOAD: AVG 0.119087 MAX 0.164407 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: TIME 4036.84 LOAD: AVG 0.119087 MAX 0.164407 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4036.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4036.84 PRESSURE: 1553000 61.5671 70.7786 -23.6392 70.7789 -126.634 -113.12 -23.6383 -113.12 -69.157 GPRESSURE: 1553000 -6.32924 104.687 -38.7838 -17.7493 -3.15183 -101.398 -3.04901 -144.369 -17.7837 PRESSAVG: 1553000 -28.6256 10.5535 35.9803 10.5535 13.0013 -4.19324 35.9803 -4.19322 10.7182 GPRESSAVG: 1553000 -28.5974 10.9687 36.2945 10.2817 13.0582 -4.17656 35.9329 -4.08634 10.9499 TIMING: 1553000 CPU: 4035.11, 0.00257248/step Wall: 4035.11, 0.00257248/step, 6.03604 hours remaining, 210.714844 MB of memory in use. ENERGY: 1553000 610.4738 1835.1262 1719.1248 107.3727 -212356.7232 18264.2196 0.0000 0.0000 34601.4344 -155218.9717 300.0816 -189820.4061 -155123.6828 299.7136 -44.7414 -9.0882 561353.8035 -1.6354 -1.5298 PRESSURE: 1554000 34.6478 -28.3626 29.7706 -28.3628 92.9348 -157.887 29.77 -157.887 286.181 GPRESSURE: 1554000 129.027 -50.9022 53.5544 43.8036 123.284 -140.591 16.1705 -197.041 265.935 PRESSAVG: 1554000 -12.3131 12.0073 4.63991 12.0074 -3.52624 21.7206 4.6399 21.7207 -3.95683 GPRESSAVG: 1554000 -12.1709 11.8143 4.4134 12.3855 -3.43459 21.8509 4.92205 21.4888 -4.3652 TIMING: 1554000 CPU: 4037.67, 0.00255555/step Wall: 4037.67, 0.00255555/step, 5.99559 hours remaining, 210.917969 MB of memory in use. ENERGY: 1554000 597.1537 1790.9053 1747.5972 94.8665 -212266.0640 18346.3560 0.0000 0.0000 34592.4798 -155096.7055 300.0039 -189689.1853 -154998.1813 299.3390 137.9213 172.7487 560677.9314 -6.5987 -6.6569 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1555000 WRITING COORDINATES TO RESTART FILE AT STEP 1555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1555000 -8.38572 -2.68403 14.8063 -2.68447 -15.2545 52.633 14.8067 52.6331 -268.252 GPRESSURE: 1555000 13.9633 -10.1188 96.1765 -14.2985 62.1134 4.96828 7.44638 74.5324 -276.207 PRESSAVG: 1555000 23.9017 1.80058 0.491272 1.80052 -0.920687 11.9598 0.491246 11.9598 -20.0612 GPRESSAVG: 1555000 23.6827 1.78176 0.519339 1.72891 -1.20458 11.8762 0.598055 11.9966 -19.5092 TIMING: 1555000 CPU: 4040.29, 0.00262065/step Wall: 4040.29, 0.00262065/step, 6.14762 hours remaining, 210.917969 MB of memory in use. ENERGY: 1555000 618.5315 1767.0310 1717.2834 107.3938 -212187.6111 18118.1225 0.0000 0.0000 34544.0662 -155315.1828 299.5841 -189859.2489 -155216.2552 299.9961 -97.2975 -66.7101 562261.3738 0.9733 0.9896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1555000 WRITING VELOCITIES TO RESTART FILE AT STEP 1555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1556000 -142.415 19.4787 104.475 19.4786 -144.71 -105.937 104.476 -105.936 -129.111 GPRESSURE: 1556000 -103.429 -23.6676 160.315 37.0977 -85.799 -163.182 18.8889 -67.3276 -120.296 PRESSAVG: 1556000 -5.24892 6.6417 5.33081 6.64168 11.6069 5.84677 5.3308 5.84678 4.00112 GPRESSAVG: 1556000 -5.20201 6.56622 5.38141 6.68783 12.0099 5.80186 5.25526 5.79061 3.864 TIMING: 1556000 CPU: 4042.86, 0.00256504/step Wall: 4042.86, 0.00256504/step, 6.01645 hours remaining, 210.917969 MB of memory in use. ENERGY: 1556000 610.2737 1765.1374 1739.0386 102.6968 -212114.3690 17947.5873 0.0000 0.0000 34545.3480 -155404.2872 299.5952 -189949.6352 -155312.8957 299.2549 -138.7450 -103.1748 561512.0168 3.4530 3.5573 LDB: ============= START OF LOAD BALANCING ============== 4046.89 LDB: ============== END OF LOAD BALANCING =============== 4046.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4046.89 LDB: ============= START OF LOAD BALANCING ============== 4047.15 LDB: Largest compute 5795 load 0.023249 is 19.5% of average load 0.119053 LDB: Average compute 0.001346 is 1.1% of average load 0.119053 LDB: TIME 4047.15 LOAD: AVG 0.119053 MAX 0.166065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 4047.15 LOAD: AVG 0.119053 MAX 0.166065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: TIME 4047.15 LOAD: AVG 0.119053 MAX 0.166065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: ============== END OF LOAD BALANCING =============== 4047.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4047.16 PRESSURE: 1557000 45.9356 -100.952 -84.8667 -100.953 -44.988 -18.8108 -84.8657 -18.8106 70.178 GPRESSURE: 1557000 51.0154 -99.5456 -113.738 -89.6161 -29.7266 -55.3558 27.6575 -21.0482 150.338 PRESSAVG: 1557000 10.3472 23.3303 17.0584 23.3303 -3.08465 -16.3771 17.0584 -16.3771 -0.3866 GPRESSAVG: 1557000 10.0004 23.2377 17.002 23.1438 -3.08212 -16.1701 16.9589 -16.6639 -0.129413 TIMING: 1557000 CPU: 4045.43, 0.00257338/step Wall: 4045.43, 0.00257338/step, 6.03529 hours remaining, 212.257812 MB of memory in use. ENERGY: 1557000 615.2715 1806.6035 1727.8935 107.6171 -212520.6706 18396.0667 0.0000 0.0000 34607.2522 -155259.9662 300.1320 -189867.2184 -155168.7123 299.5118 23.7085 57.2089 561875.7027 2.2920 2.2629 PRESSURE: 1558000 -7.67833 -139.379 -145.161 -139.379 107.865 -172.505 -145.161 -172.504 146.05 GPRESSURE: 1558000 16.0759 -93.4072 -137.878 -127.208 167.934 -185.575 -146.094 -219.329 145.131 PRESSAVG: 1558000 -34.8032 -8.33843 9.40321 -8.33839 12.5261 -7.47847 9.40324 -7.47848 -9.97175 GPRESSAVG: 1558000 -34.7455 -8.21212 9.28219 -7.94743 12.4709 -7.48833 9.22059 -7.3511 -10.3945 TIMING: 1558000 CPU: 4047.99, 0.00255893/step Wall: 4047.99, 0.00255893/step, 6.0007 hours remaining, 212.257812 MB of memory in use. ENERGY: 1558000 613.1117 1818.7586 1716.1954 93.1262 -212242.3894 18254.6815 0.0000 0.0000 34577.4250 -155169.0910 299.8734 -189746.5160 -155077.5765 299.0647 82.0787 109.7135 562740.9569 -10.7496 -10.8897 PRESSURE: 1559000 93.9999 234.093 9.97501 234.093 72.4234 64.757 9.97547 64.7568 -13.9311 GPRESSURE: 1559000 102.355 231.723 25.1664 203.323 98.3908 49.0511 89.8707 126.675 55.8564 PRESSAVG: 1559000 14.4552 -30.8819 23.7967 -30.8819 24.9701 -19.5654 23.7967 -19.5654 -24.104 GPRESSAVG: 1559000 14.2629 -30.7838 23.894 -31.3325 24.5239 -19.5466 23.8187 -19.3386 -23.794 TIMING: 1559000 CPU: 4050.55, 0.00255958/step Wall: 4050.55, 0.00255958/step, 6.00151 hours remaining, 212.257812 MB of memory in use. ENERGY: 1559000 626.2503 1735.5385 1737.8641 103.3391 -212536.5477 18344.9458 0.0000 0.0000 34633.1904 -155355.4194 300.3570 -189988.6098 -155253.0350 299.3143 50.8308 85.5342 561074.1485 5.1071 4.9976 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 1560000 87.2478 -69.3318 61.5285 -69.3303 -346.205 31.7958 61.5288 31.7979 72.0485 GPRESSURE: 1560000 114.428 -38.0964 87.8414 -77.2242 -298.94 48.8872 36.4104 53.1652 90.1946 PRESSAVG: 1560000 20.6534 4.02609 -21.6261 4.0261 -57.2022 31.0653 -21.6261 31.0652 30.6107 GPRESSAVG: 1560000 20.7243 4.49657 -21.9395 4.06992 -57.1929 30.8327 -21.1081 31.1524 30.4715 TIMING: 1560000 CPU: 4053.2, 0.00265755/step Wall: 4053.2, 0.00265755/step, 6.23048 hours remaining, 212.382812 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: 1560000 586.5630 1821.7670 1714.8233 102.3147 -211920.4695 18090.8448 0.0000 0.0000 34339.0846 -155265.0720 297.8063 -189604.1566 -155172.0164 298.9861 -62.3031 -31.4391 562423.0894 -1.9794 -1.9990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1560000 LDB: ============= START OF LOAD BALANCING ============== 4057.24 LDB: ============== END OF LOAD BALANCING =============== 4057.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4057.25 LDB: ============= START OF LOAD BALANCING ============== 4057.5 LDB: Largest compute 5795 load 0.022102 is 18.6% of average load 0.118993 LDB: Average compute 0.001339 is 1.1% of average load 0.118993 LDB: TIME 4057.51 LOAD: AVG 0.118993 MAX 0.166106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 4057.51 LOAD: AVG 0.118993 MAX 0.166106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 4057.51 LOAD: AVG 0.118993 MAX 0.166106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4057.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4057.51 PRESSURE: 1561000 -125.313 -60.9266 -104.083 -60.927 -196.969 -51.1183 -104.083 -51.1176 -475.489 GPRESSURE: 1561000 -96.0103 -31.2748 -92.5296 -98.1786 -161.185 -7.13351 -87.8947 -82.3176 -433.727 PRESSAVG: 1561000 2.44354 -11.696 2.36688 -11.6959 -4.96736 19.2431 2.36683 19.2431 23.5533 GPRESSAVG: 1561000 2.37712 -12.1889 2.4611 -11.3096 -4.77937 19.3915 2.3766 19.148 23.3326 TIMING: 1561000 CPU: 4055.78, 0.00257822/step Wall: 4055.78, 0.00257822/step, 6.04378 hours remaining, 211.226562 MB of memory in use. ENERGY: 1561000 606.6770 1801.3302 1741.2772 120.1419 -211693.0826 17729.3515 0.0000 0.0000 34398.7644 -155295.5403 298.3239 -189694.3047 -155198.0492 299.3909 -265.9236 -230.3076 561070.6499 7.0098 6.9768 PRESSURE: 1562000 -162.244 -109.592 86.1572 -109.592 -197.346 5.47376 86.1565 5.47426 120.03 GPRESSURE: 1562000 -95.0045 -84.6044 123.939 -113.45 -176.426 17.295 132.939 -49.2455 137.612 PRESSAVG: 1562000 11.3142 11.2142 7.37063 11.2141 -27.5248 12.5062 7.37062 12.5063 9.08282 GPRESSAVG: 1562000 11.4603 11.3393 7.8089 10.6581 -27.4618 12.2658 7.02562 12.8871 9.00751 TIMING: 1562000 CPU: 4058.35, 0.00256746/step Wall: 4058.35, 0.00256746/step, 6.01783 hours remaining, 211.425781 MB of memory in use. ENERGY: 1562000 575.3444 1803.9699 1711.7279 116.1051 -212062.0041 18011.0592 0.0000 0.0000 34710.0456 -155133.7519 301.0235 -189843.7976 -155041.0934 299.5624 -79.8537 -44.6061 560037.5987 -2.3759 -2.3313 PRESSURE: 1563000 100.048 -93.0061 25.1661 -93.0056 -101.707 -190.662 25.1653 -190.661 138.481 GPRESSURE: 1563000 166.318 -139.429 -72.2543 -48.6666 -67.7012 -137.874 106.978 -253.756 132.913 PRESSAVG: 1563000 4.94492 -2.12649 6.85454 -2.12651 -5.74424 -3.3235 6.85452 -3.3235 20.6958 GPRESSAVG: 1563000 4.8634 -1.92547 6.44663 -1.92008 -5.73333 -2.71751 6.89529 -3.30655 20.9861 TIMING: 1563000 CPU: 4060.91, 0.00256336/step Wall: 4060.91, 0.00256336/step, 6.00751 hours remaining, 211.425781 MB of memory in use. ENERGY: 1563000 586.8639 1847.4589 1732.1469 104.1157 -212195.4724 18251.5007 0.0000 0.0000 34481.7502 -155191.6361 299.0436 -189673.3863 -155103.6815 300.2985 45.6071 77.1766 561078.0738 6.6322 6.7054 PRESSURE: 1564000 214.81 118.769 -39.4115 118.768 64.7516 14.0112 -39.4115 14.0102 208.056 GPRESSURE: 1564000 221.842 84.177 15.6382 53.3671 165.74 18.7298 -34.0534 79.3784 200.385 PRESSAVG: 1564000 23.2918 24.2322 26.271 24.2322 -6.16145 11.6201 26.271 11.6201 6.57703 GPRESSAVG: 1564000 23.5958 24.0486 26.139 23.898 -6.29357 11.477 26.163 11.1916 6.41699 TIMING: 1564000 CPU: 4063.48, 0.00256371/step Wall: 4063.48, 0.00256371/step, 6.00763 hours remaining, 211.425781 MB of memory in use. ENERGY: 1564000 608.0930 1763.6642 1731.9386 90.4829 -212294.8697 18462.5980 0.0000 0.0000 34471.3138 -155166.7791 298.9531 -189638.0929 -155074.7643 299.8904 162.5394 195.9893 561043.3417 7.9024 7.9064 LDB: ============= START OF LOAD BALANCING ============== 4067.52 LDB: ============== END OF LOAD BALANCING =============== 4067.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4067.52 LDB: ============= START OF LOAD BALANCING ============== 4067.78 LDB: Largest compute 5795 load 0.023765 is 20.0% of average load 0.119101 LDB: Average compute 0.001336 is 1.1% of average load 0.119101 LDB: TIME 4067.78 LOAD: AVG 0.119101 MAX 0.162108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.973 MB LDB: TIME 4067.78 LOAD: AVG 0.119101 MAX 0.162108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.992 MB LDB: TIME 4067.78 LOAD: AVG 0.119101 MAX 0.162108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4067.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4067.79 WRITING VELOCITIES TO RESTART FILE AT STEP 1565000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1565000 WRITING COORDINATES TO RESTART FILE AT STEP 1565000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1565000 -160.712 -260.294 -133.017 -260.294 -168.002 86.0225 -133.018 86.0232 -31.1079 GPRESSURE: 1565000 -105.185 -267.945 -105.56 -263.511 -144.629 82.9136 -121.817 41.9366 -29.631 PRESSAVG: 1565000 -19.1396 4.15061 -6.77923 4.15063 9.7173 2.8191 -6.77921 2.81912 -3.42273 GPRESSAVG: 1565000 -19.3878 4.14901 -6.64744 3.84975 9.68239 2.6099 -7.01666 3.18371 -3.40952 TIMING: 1565000 CPU: 4066.11, 0.00262896/step Wall: 4066.11, 0.00262896/step, 6.1598 hours remaining, 211.738281 MB of memory in use. ENERGY: 1565000 575.7879 1789.7659 1747.8553 93.0511 -212046.3481 18225.1397 0.0000 0.0000 34361.4173 -155253.3308 298.0000 -189614.7481 -155155.9116 299.3815 -119.9405 -93.1481 565026.4736 -4.2817 -4.3716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1565000 PRESSURE: 1566000 -138.707 -44.5778 -87.8417 -44.5777 -19.145 -154.181 -87.8416 -154.183 -20.7735 GPRESSURE: 1566000 -75.4846 -93.3698 -93.6436 -50.3462 47.1496 -170.117 -8.22781 -88.9045 -48.6667 PRESSAVG: 1566000 27.1623 -8.93987 -19.0557 -8.93987 -15.7555 -34.2656 -19.0557 -34.2656 -15.7613 GPRESSAVG: 1566000 27.2323 -8.88764 -19.1922 -8.89413 -15.8101 -33.8917 -18.7697 -34.4253 -15.991 TIMING: 1566000 CPU: 4068.7, 0.00258979/step Wall: 4068.7, 0.00258979/step, 6.0673 hours remaining, 211.738281 MB of memory in use. ENERGY: 1566000 579.8421 1758.4809 1725.8138 90.7603 -212467.2929 18162.4868 0.0000 0.0000 34659.0481 -155490.8609 300.5812 -190149.9090 -155400.0069 299.2476 -59.5419 -25.6672 560030.5611 -1.4515 -1.5229 PRESSURE: 1567000 -73.6042 89.426 138.178 89.4244 -30.2005 218.817 138.177 218.816 -261.775 GPRESSURE: 1567000 -86.8541 177.314 101.414 10.9975 -1.58217 95.3338 133.615 350.34 -165.516 PRESSAVG: 1567000 -24.852 -3.60932 -18.8407 -3.60935 6.26728 14.135 -18.8407 14.135 27.5068 GPRESSAVG: 1567000 -24.8028 -3.87878 -18.6832 -3.33722 6.45263 14.2755 -19.2056 13.9757 27.3593 TIMING: 1567000 CPU: 4071.26, 0.00255884/step Wall: 4071.26, 0.00255884/step, 5.99409 hours remaining, 211.738281 MB of memory in use. ENERGY: 1567000 596.4319 1821.0159 1745.7645 112.9452 -211848.2829 18020.8218 0.0000 0.0000 34520.1590 -155031.1447 299.3767 -189551.3037 -154934.1406 299.8682 -121.8598 -84.6508 561590.4781 2.9740 3.0031 PRESSURE: 1568000 154.663 -143.416 55.0814 -143.415 169.823 249.358 55.0818 249.36 -15.188 GPRESSURE: 1568000 176.949 -191.295 95.0939 -15.5419 254.765 296.502 98.2553 192.192 -21.1137 PRESSAVG: 1568000 -21.496 -8.13384 3.91176 -8.13385 19.5558 -3.21792 3.91179 -3.21793 1.15484 GPRESSAVG: 1568000 -21.5353 -8.19659 3.95053 -7.92792 19.3927 -3.70892 4.08373 -3.06984 1.28114 TIMING: 1568000 CPU: 4073.81, 0.00255364/step Wall: 4073.81, 0.00255364/step, 5.98119 hours remaining, 211.738281 MB of memory in use. ENERGY: 1568000 585.7062 1824.8418 1735.2933 94.8631 -212437.4272 18294.9178 0.0000 0.0000 34737.8569 -155163.9480 301.2647 -189901.8049 -155071.7381 300.5119 103.0993 136.8667 561040.1592 -0.2618 -0.2872 LDB: ============= START OF LOAD BALANCING ============== 4077.84 LDB: ============== END OF LOAD BALANCING =============== 4077.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4077.84 LDB: ============= START OF LOAD BALANCING ============== 4078.1 LDB: Largest compute 5795 load 0.021785 is 18.3% of average load 0.119049 LDB: Average compute 0.001338 is 1.1% of average load 0.119049 LDB: TIME 4078.1 LOAD: AVG 0.119049 MAX 0.16257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.508 MB LDB: TIME 4078.1 LOAD: AVG 0.119049 MAX 0.16257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.578 MB LDB: TIME 4078.1 LOAD: AVG 0.119049 MAX 0.16257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4078.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4078.11 PRESSURE: 1569000 -61.1814 105.132 18.0623 105.132 173.571 164.688 18.0634 164.69 -156.895 GPRESSURE: 1569000 40.402 116.932 58.1076 88.6067 122.076 166.829 -41.925 134.939 -95.7034 PRESSAVG: 1569000 -12.7676 -0.0289774 12.7674 -0.0289897 35.5882 3.55168 12.7674 3.55168 -18.3711 GPRESSAVG: 1569000 -12.5782 0.261163 12.987 0.0471453 35.5621 4.02744 13.0738 2.99465 -18.4909 TIMING: 1569000 CPU: 4076.37, 0.00256544/step Wall: 4076.37, 0.00256544/step, 6.00812 hours remaining, 210.515625 MB of memory in use. ENERGY: 1569000 605.4988 1787.1078 1735.2919 103.5333 -211894.1506 17948.0377 0.0000 0.0000 34448.4734 -155266.2078 298.7550 -189714.6812 -155175.1180 300.0025 -14.8351 22.2582 560958.9139 1.4832 1.4977 WRITING VELOCITIES TO RESTART FILE AT STEP 1570000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1570000 WRITING COORDINATES TO RESTART FILE AT STEP 1570000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1570000 -23.6569 -35.2962 45.1136 -35.2978 -12.1235 64.523 45.1152 64.5234 -11.1559 GPRESSURE: 1570000 -9.78523 -62.3019 13.7956 27.904 64.9753 55.2705 85.9927 83.099 -3.76264 PRESSAVG: 1570000 -40.2509 -7.80521 11.6956 -7.80524 51.0746 1.83208 11.6956 1.83209 -8.69255 GPRESSAVG: 1570000 -40.2828 -8.11243 11.8089 -7.78241 51.0702 1.65863 11.3664 2.0603 -8.53691 TIMING: 1570000 CPU: 4078.98, 0.00260726/step Wall: 4078.98, 0.00260726/step, 6.10534 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: 1570000 594.5742 1759.5117 1735.5083 107.8538 -211861.1411 18204.7757 0.0000 0.0000 34481.4460 -154977.4713 299.0410 -189458.9173 -154881.0312 299.8278 -15.6454 17.1425 561266.1297 0.7104 0.7502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1570000 PRESSURE: 1571000 10.0997 67.0015 34.906 67.0001 -134.955 -0.574272 34.9065 -0.574771 164.974 GPRESSURE: 1571000 85.2158 57.18 -2.21222 165.096 -90.7073 35.0905 68.047 -1.30797 144.944 PRESSAVG: 1571000 4.45035 -16.8739 -33.6382 -16.8738 -11.9458 0.55313 -33.6382 0.553112 18.0249 GPRESSAVG: 1571000 4.53986 -16.7489 -33.9048 -16.5715 -11.9289 0.814345 -33.8072 0.69997 18.1539 TIMING: 1571000 CPU: 4081.54, 0.00256313/step Wall: 4081.54, 0.00256313/step, 6.00128 hours remaining, 210.714844 MB of memory in use. ENERGY: 1571000 598.1734 1777.2224 1733.4827 100.2647 -212262.1352 18259.7435 0.0000 0.0000 34475.1245 -155318.1240 298.9862 -189793.2485 -155229.9908 299.7477 13.3729 46.4842 561502.3580 3.5098 3.5883 PRESSURE: 1572000 35.8965 -135.384 47.5622 -135.384 279.84 70.3833 47.5633 70.3823 -84.2006 GPRESSURE: 1572000 92.8715 -129.908 70.5711 -167.139 313.918 14.3509 -37.3828 73.2357 -77.2309 PRESSAVG: 1572000 8.56656 -19.6404 19.3475 -19.6404 -9.50433 -6.16762 19.3475 -6.16764 25.4678 GPRESSAVG: 1572000 8.63348 -19.2349 19.3415 -20.2899 -9.36167 -6.24566 19.5957 -6.31246 25.3899 TIMING: 1572000 CPU: 4084.1, 0.0025523/step Wall: 4084.1, 0.0025523/step, 5.97521 hours remaining, 210.714844 MB of memory in use. ENERGY: 1572000 595.6423 1755.0593 1758.3538 92.0835 -212522.8443 18539.3129 0.0000 0.0000 34368.7846 -155413.6078 298.0639 -189782.3925 -155315.4966 299.4253 77.1786 109.8529 562322.9069 8.1767 8.2206 LDB: ============= START OF LOAD BALANCING ============== 4088.13 LDB: ============== END OF LOAD BALANCING =============== 4088.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4088.13 LDB: ============= START OF LOAD BALANCING ============== 4088.39 LDB: Largest compute 5795 load 0.022900 is 19.2% of average load 0.119099 LDB: Average compute 0.001338 is 1.1% of average load 0.119099 LDB: TIME 4088.39 LOAD: AVG 0.119099 MAX 0.164035 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.027 MB LDB: TIME 4088.4 LOAD: AVG 0.119099 MAX 0.164035 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 4088.4 LOAD: AVG 0.119099 MAX 0.164035 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4088.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4088.4 PRESSURE: 1573000 -118.828 153.314 -45.8754 153.315 157.925 101.193 -45.8756 101.192 -1.19613 GPRESSURE: 1573000 -74.8664 204.566 14.8127 106.532 139.243 123.561 -71.2431 99.9844 76.4518 PRESSAVG: 1573000 -18.2229 -20.9252 -3.57808 -20.9252 17.8296 -3.52293 -3.57809 -3.52296 -4.94139 GPRESSAVG: 1573000 -18.5459 -21.2011 -3.24034 -20.7329 17.998 -3.45613 -3.26786 -3.54121 -4.744 TIMING: 1573000 CPU: 4086.67, 0.0025745/step Wall: 4086.67, 0.0025745/step, 6.02647 hours remaining, 210.515625 MB of memory in use. ENERGY: 1573000 618.1825 1715.5122 1744.1934 98.5442 -212194.4896 18231.7881 0.0000 0.0000 34299.1440 -155487.1252 297.4600 -189786.2692 -155398.4939 299.1300 12.6337 46.9428 562342.2364 -1.7782 -1.7640 PRESSURE: 1574000 -21.3526 9.6766 34.1447 9.67673 -89.0066 27.4978 34.1446 27.4969 74.395 GPRESSURE: 1574000 -4.1418 2.38317 14.5622 40.1222 -91.5883 -31.5549 -11.5484 13.1064 167.625 PRESSAVG: 1574000 -24.2824 -21.7352 -21.367 -21.7352 -6.32363 -1.69903 -21.367 -1.69907 40.1535 GPRESSAVG: 1574000 -24.0762 -22.2913 -21.6336 -20.9864 -6.24839 -1.84663 -21.546 -2.10071 39.7852 TIMING: 1574000 CPU: 4089.23, 0.00255448/step Wall: 4089.23, 0.00255448/step, 5.97889 hours remaining, 210.515625 MB of memory in use. ENERGY: 1574000 627.6120 1754.5631 1718.6376 99.2143 -212742.9449 18430.3662 0.0000 0.0000 34585.3593 -155527.1924 299.9422 -190112.5517 -155440.3970 298.7509 -11.9881 23.9648 561538.0907 3.1825 3.1535 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1575000 WRITING COORDINATES TO RESTART FILE AT STEP 1575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1575000 8.41476 -145.363 215.486 -145.364 64.0401 132.173 215.487 132.174 -71.737 GPRESSURE: 1575000 -17.1033 -139.252 226.208 -183.775 170.911 86.5894 196.735 185.177 -59.154 PRESSAVG: 1575000 -4.44664 25.8017 -24.6995 25.8016 9.24229 4.68373 -24.6995 4.68372 -12.705 GPRESSAVG: 1575000 -4.6435 26.6037 -24.4483 25.1589 9.1887 4.39974 -24.0215 4.95498 -12.6116 TIMING: 1575000 CPU: 4091.84, 0.00261541/step Wall: 4091.84, 0.00261541/step, 6.12079 hours remaining, 210.515625 MB of memory in use. ENERGY: 1575000 581.8750 1775.6411 1728.8920 103.4365 -212586.0606 18259.7323 0.0000 0.0000 34375.5752 -155760.9084 298.1228 -190136.4836 -155668.4135 298.2541 0.2393 31.5513 562225.2806 -2.6365 -2.6888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1575000 PRESSURE: 1576000 46.4504 -20.753 45.7824 -20.7548 152.617 -23.7449 45.7814 -23.7452 -10.6247 GPRESSURE: 1576000 60.0095 -9.05299 -16.2368 -5.69242 140.033 57.1354 100.827 6.8878 103.793 PRESSAVG: 1576000 -3.94973 1.06999 7.54974 1.06999 24.3133 -1.61824 7.54974 -1.61817 -9.02263 GPRESSAVG: 1576000 -3.91054 0.758171 7.50533 1.18645 23.775 -1.49133 7.00712 -2.09117 -8.82519 TIMING: 1576000 CPU: 4094.4, 0.00256123/step Wall: 4094.4, 0.00256123/step, 5.99327 hours remaining, 210.515625 MB of memory in use. ENERGY: 1576000 593.3934 1800.5609 1742.6581 107.2388 -212787.2235 18546.0819 0.0000 0.0000 34337.1694 -155660.1210 297.7897 -189997.2904 -155562.9620 298.0061 62.8142 101.2784 561112.2424 3.7803 3.6797 LDB: ============= START OF LOAD BALANCING ============== 4098.44 LDB: ============== END OF LOAD BALANCING =============== 4098.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4098.44 LDB: ============= START OF LOAD BALANCING ============== 4098.7 LDB: Largest compute 5795 load 0.022124 is 18.6% of average load 0.119045 LDB: Average compute 0.001336 is 1.1% of average load 0.119045 LDB: TIME 4098.7 LOAD: AVG 0.119045 MAX 0.165736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.289 MB LDB: TIME 4098.7 LOAD: AVG 0.119045 MAX 0.165736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.289 MB LDB: TIME 4098.7 LOAD: AVG 0.119045 MAX 0.165736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.289 MB LDB: ============== END OF LOAD BALANCING =============== 4098.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4098.71 PRESSURE: 1577000 51.3248 -60.4902 -102.658 -60.4905 176.368 -250.136 -102.657 -250.135 181.968 GPRESSURE: 1577000 72.6406 -76.5712 -158.459 -111.652 230.703 -142.879 1.75253 -279.198 215.821 PRESSAVG: 1577000 26.7164 -3.60605 28.077 -3.60603 -23.7142 9.26386 28.077 9.26388 6.3731 GPRESSAVG: 1577000 26.4415 -3.43877 27.4818 -3.52225 -23.1841 8.93281 28.3629 9.95985 6.25804 TIMING: 1577000 CPU: 4096.98, 0.002575/step Wall: 4096.98, 0.002575/step, 6.0248 hours remaining, 211.484375 MB of memory in use. ENERGY: 1577000 592.8174 1805.4660 1717.9503 105.6938 -212627.5621 18525.3539 0.0000 0.0000 34510.8833 -155369.3975 299.2963 -189880.2807 -155282.4039 298.4765 136.5535 173.0550 561911.5428 3.1251 3.1718 PRESSURE: 1578000 313.272 213.225 -10.8932 213.225 134.749 -86.2314 -10.8937 -86.2312 115.827 GPRESSURE: 1578000 333.566 161.842 36.9191 273.045 192.985 -135.51 -102.983 -160.598 136.597 PRESSAVG: 1578000 -5.75353 13.4312 -3.15499 13.4312 2.17035 12.8017 -3.15498 12.8017 7.44802 GPRESSAVG: 1578000 -5.7698 12.7882 -2.95091 13.7798 2.45123 12.9065 -3.32063 12.5306 7.07263 TIMING: 1578000 CPU: 4099.54, 0.00256442/step Wall: 4099.54, 0.00256442/step, 5.99931 hours remaining, 211.683594 MB of memory in use. ENERGY: 1578000 616.9552 1751.1372 1728.4549 106.0228 -212714.4536 18729.1007 0.0000 0.0000 34571.9683 -155210.8145 299.8260 -189782.7828 -155111.8300 299.6080 187.9494 221.0492 562176.3696 1.2883 1.2514 PRESSURE: 1579000 166.109 52.0072 -26.4561 52.0075 329.868 -80 -26.4563 -80.0004 54.1321 GPRESSURE: 1579000 192.076 48.9058 -18.3826 127.556 401.94 -76.8589 -54.5517 -86.0119 59.4885 PRESSAVG: 1579000 -25.734 7.4045 45.7439 7.40448 36.9236 1.67354 45.7439 1.67353 -10.5079 GPRESSAVG: 1579000 -25.715 7.55561 46.2114 7.64907 36.5566 1.90496 45.2314 1.47584 -10.3552 TIMING: 1579000 CPU: 4102.11, 0.00256583/step Wall: 4102.11, 0.00256583/step, 6.0019 hours remaining, 211.683594 MB of memory in use. ENERGY: 1579000 549.5561 1768.8523 1699.5545 91.0940 -212310.9139 18397.6240 0.0000 0.0000 34528.4043 -155275.8288 299.4482 -189804.2331 -155182.2137 299.9086 183.3699 217.8349 561796.2516 0.2272 0.1621 PRESSURE: 1580000 -58.4787 38.3104 136.506 38.3108 -80.5526 -191.568 136.507 -191.568 -143.394 GPRESSURE: 1580000 -71.0635 71.031 190.712 2.61576 -26.8747 -215.258 112.451 -135.123 -61.1333 PRESSAVG: 1580000 8.62998 14.6257 0.156201 14.6258 5.35857 10.2823 0.156207 10.2822 -5.28638 GPRESSAVG: 1580000 8.72281 15.0693 -0.0946821 13.9634 5.38481 10.3185 0.375422 10.327 -5.43539 TIMING: 1580000 CPU: 4104.67, 0.00256131/step Wall: 4104.67, 0.00256131/step, 5.99061 hours remaining, 211.683594 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: 1580000 588.9712 1793.0253 1715.6409 103.0795 -211893.4362 18119.9278 0.0000 0.0000 34549.1634 -155023.6283 299.6283 -189572.7916 -154932.9621 299.7217 -94.1418 -53.0238 562334.6435 2.9007 2.8907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1580000 WRITING COORDINATES TO DCD FILE MD.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 ============== 4108.72 LDB: ============== END OF LOAD BALANCING =============== 4108.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4108.72 LDB: ============= START OF LOAD BALANCING ============== 4108.98 LDB: Largest compute 5795 load 0.021781 is 18.3% of average load 0.119069 LDB: Average compute 0.001334 is 1.1% of average load 0.119069 LDB: TIME 4108.99 LOAD: AVG 0.119069 MAX 0.165666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.121 MB LDB: TIME 4108.99 LOAD: AVG 0.119069 MAX 0.165666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: TIME 4108.99 LOAD: AVG 0.119069 MAX 0.165666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: ============== END OF LOAD BALANCING =============== 4108.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4108.99 PRESSURE: 1581000 -156.436 180.372 56.0232 180.372 -76.1326 147.042 56.0226 147.042 371.958 GPRESSURE: 1581000 -89.1472 197.191 61.5033 48.5765 -34.6052 199.951 75.336 148.25 359.76 PRESSAVG: 1581000 -3.6858 -1.31436 13.003 -1.31436 -3.55175 39.4062 13.003 39.4062 10.7435 GPRESSAVG: 1581000 -3.93002 -1.58576 12.9924 -1.11954 -3.48619 39.3362 13.1094 39.4626 10.8096 TIMING: 1581000 CPU: 4107.26, 0.00259266/step Wall: 4107.26, 0.00259266/step, 6.06323 hours remaining, 212.828125 MB of memory in use. ENERGY: 1581000 598.3681 1781.8725 1736.4686 107.2495 -212524.2679 18401.0763 0.0000 0.0000 34523.1858 -155376.0470 299.4030 -189899.2328 -155279.2584 299.5436 46.4631 78.6691 560704.4766 1.1687 1.1311 PRESSURE: 1582000 142.492 82.131 -74.726 82.1316 3.1523 52.3213 -74.7255 52.3226 -102.919 GPRESSURE: 1582000 128.825 38.6883 -4.03773 136.104 76.5921 49.8809 -135.382 -18.9018 -61.0293 PRESSAVG: 1582000 -12.8004 9.10987 30.4614 9.10988 -16.5786 6.80657 30.4614 6.80656 24.7507 GPRESSAVG: 1582000 -12.5674 8.84538 30.4321 9.13863 -16.6539 6.78563 30.4497 6.50785 24.7885 TIMING: 1582000 CPU: 4109.82, 0.0025589/step Wall: 4109.82, 0.0025589/step, 5.98356 hours remaining, 213.031250 MB of memory in use. ENERGY: 1582000 584.9465 1766.7345 1731.9298 103.2231 -212312.2765 18126.5842 0.0000 0.0000 34914.0840 -155084.7743 302.7930 -189998.8583 -154997.2107 299.3244 14.2418 48.1294 562493.4396 -1.5428 -1.4776 PRESSURE: 1583000 112.516 -26.7031 89.8771 -26.7038 -172.018 117.682 89.8773 117.682 -229.939 GPRESSURE: 1583000 131.367 -38.2079 58.4057 -31.762 -122.781 136.264 67.9022 71.4518 -200.377 PRESSAVG: 1583000 18.4669 14.8205 8.46242 14.8205 -15.6378 10.8422 8.46242 10.8422 20.4606 GPRESSAVG: 1583000 18.3313 15.2077 8.42325 14.4896 -15.5563 10.8152 8.93495 11.4401 20.1835 TIMING: 1583000 CPU: 4112.38, 0.00256433/step Wall: 4112.38, 0.00256433/step, 5.99554 hours remaining, 213.031250 MB of memory in use. ENERGY: 1583000 609.7961 1754.7857 1710.8619 92.8686 -211701.6611 17896.6012 0.0000 0.0000 34485.5242 -155151.2234 299.0763 -189636.7476 -155057.9402 300.0411 -96.4803 -63.9302 561167.3384 7.7633 7.6528 PRESSURE: 1584000 -163.991 -77.4816 147.183 -77.4789 -242.437 163.674 147.183 163.675 -237.956 GPRESSURE: 1584000 -165.653 -75.8911 145.895 -14.3602 -173.247 158.875 66.9958 189.135 -211.578 PRESSAVG: 1584000 7.65902 -9.48301 -8.6978 -9.483 21.9692 4.65478 -8.69783 4.65477 -23.7986 GPRESSAVG: 1584000 7.56858 -9.5248 -8.61171 -9.22594 21.946 4.82098 -9.38229 4.20142 -23.609 TIMING: 1584000 CPU: 4114.95, 0.00256329/step Wall: 4114.95, 0.00256329/step, 5.99239 hours remaining, 213.031250 MB of memory in use. ENERGY: 1584000 618.5071 1772.5467 1747.2965 103.2242 -211848.5821 17831.9429 0.0000 0.0000 34578.6332 -155196.4314 299.8838 -189775.0646 -155096.5100 299.4708 -214.7943 -183.4928 562605.4871 1.9432 1.9685 LDB: ============= START OF LOAD BALANCING ============== 4118.98 LDB: ============== END OF LOAD BALANCING =============== 4118.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4118.99 LDB: ============= START OF LOAD BALANCING ============== 4119.24 LDB: Largest compute 5795 load 0.022561 is 18.9% of average load 0.119071 LDB: Average compute 0.001337 is 1.1% of average load 0.119071 LDB: TIME 4119.25 LOAD: AVG 0.119071 MAX 0.167161 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.332 MB LDB: TIME 4119.25 LOAD: AVG 0.119071 MAX 0.167161 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.332 MB LDB: TIME 4119.25 LOAD: AVG 0.119071 MAX 0.167161 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4119.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4119.25 PRESSURE: 1585000 -166.742 -123.215 35.1945 -123.215 -100.259 -80.4082 35.196 -80.4075 -143.77 GPRESSURE: 1585000 -193.071 -196.009 30.8507 -148.499 -60.366 -49.7999 72.0872 -67.3449 -57.6708 PRESSAVG: 1585000 15.3584 -23.3927 -17.4934 -23.3926 11.4787 12.6316 -17.4934 12.6316 -19.6908 GPRESSAVG: 1585000 15.2429 -23.4527 -17.5198 -22.9885 11.3936 12.7316 -17.0003 12.7734 -19.7985 TIMING: 1585000 CPU: 4117.53, 0.00258192/step Wall: 4117.53, 0.00258192/step, 6.03523 hours remaining, 212.253906 MB of memory in use. ENERGY: 1585000 603.9582 1723.2353 1717.5508 102.9521 -211975.7668 17996.6292 0.0000 0.0000 34540.6813 -155290.7600 299.5547 -189831.4412 -155201.3829 299.4814 -136.9237 -103.7026 563066.4236 2.3821 2.2793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1585000 WRITING COORDINATES TO DCD FILE MD.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 108.26 87.2248 241.63 87.2242 81.4301 -122.604 241.629 -122.604 141.248 GPRESSURE: 1586000 117.207 26.7566 248.771 99.8677 164.284 -184.869 146.515 -105.362 158.796 PRESSAVG: 1586000 -20.6866 23.968 -14.3922 23.968 -10.3848 4.75874 -14.3922 4.75869 35.0159 GPRESSAVG: 1586000 -20.3856 23.8563 -14.0502 23.7784 -10.5334 4.75696 -14.6158 4.53383 34.9419 TIMING: 1586000 CPU: 4120.97, 0.00343871/step Wall: 4120.97, 0.00343871/step, 8.03703 hours remaining, 212.449219 MB of memory in use. ENERGY: 1586000 603.3325 1776.8784 1710.6882 101.9636 -212416.5014 18371.2330 0.0000 0.0000 34625.4560 -155226.9498 300.2899 -189852.4058 -155138.7473 299.8783 110.3126 146.7620 560198.5598 1.3148 1.3410 PRESSURE: 1587000 -295.612 68.1983 -24.6521 68.1982 -139.389 -80.1935 -24.6525 -80.1944 -81.0455 GPRESSURE: 1587000 -257.143 47.4823 24.0603 81.1695 -127.797 -87.8546 -8.10027 -79.6953 -49.3532 PRESSAVG: 1587000 -9.35379 42.8119 4.32521 42.8119 5.31857 1.019 4.32523 1.01896 16.1172 GPRESSAVG: 1587000 -9.60382 42.8711 4.53099 42.9528 5.53516 1.00219 3.9285 0.833914 16.1593 TIMING: 1587000 CPU: 4123.53, 0.00256333/step Wall: 4123.53, 0.00256333/step, 5.99037 hours remaining, 212.449219 MB of memory in use. ENERGY: 1587000 604.6291 1780.9599 1731.0165 89.3094 -212056.7617 18085.6310 0.0000 0.0000 34724.2253 -155040.9905 301.1465 -189765.2158 -154944.7778 299.7422 -172.0156 -144.7643 564437.4654 4.0273 4.0302 PRESSURE: 1588000 381.942 169.827 -37.9227 169.828 203.397 45.4456 -37.9223 45.445 218.775 GPRESSURE: 1588000 409.603 144.444 -43.3598 170.765 238.376 42.6047 -42.3227 12.9556 251.499 PRESSAVG: 1588000 -0.627258 16.3247 13.5552 16.3247 -8.91059 9.85305 13.5552 9.85301 20.3343 GPRESSAVG: 1588000 -0.680333 16.3911 12.981 16.0995 -8.74079 9.49135 14.0445 9.79625 20.3391 TIMING: 1588000 CPU: 4126.1, 0.00256683/step Wall: 4126.1, 0.00256683/step, 5.99783 hours remaining, 212.449219 MB of memory in use. ENERGY: 1588000 561.1843 1787.5161 1736.5436 108.5520 -212709.4151 18576.2770 0.0000 0.0000 34695.9292 -155243.4129 300.9011 -189939.3422 -155143.3448 300.3210 268.0380 299.8260 561268.1617 3.5988 3.6393 LDB: ============= START OF LOAD BALANCING ============== 4130.13 LDB: ============== END OF LOAD BALANCING =============== 4130.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4130.13 LDB: ============= START OF LOAD BALANCING ============== 4130.39 LDB: Largest compute 5795 load 0.022230 is 18.7% of average load 0.119074 LDB: Average compute 0.001336 is 1.1% of average load 0.119074 LDB: TIME 4130.4 LOAD: AVG 0.119074 MAX 0.166545 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.516 MB LDB: TIME 4130.4 LOAD: AVG 0.119074 MAX 0.166545 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 4130.4 LOAD: AVG 0.119074 MAX 0.166545 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: ============== END OF LOAD BALANCING =============== 4130.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4130.4 PRESSURE: 1589000 124.869 93.1352 -64.4759 93.1356 168.677 25.5398 -64.475 25.5411 203.72 GPRESSURE: 1589000 139.262 12.017 8.96937 80.3758 186.921 129.892 -125.38 -81.3875 263.49 PRESSAVG: 1589000 24.0874 9.40547 24.3362 9.40548 -12.7471 4.68535 24.3361 4.68542 3.77913 GPRESSAVG: 1589000 24.1355 9.76882 24.3594 9.19414 -13.0067 5.09796 24.0646 4.51205 3.89365 TIMING: 1589000 CPU: 4128.68, 0.00257678/step Wall: 4128.68, 0.00257678/step, 6.02037 hours remaining, 210.003906 MB of memory in use. ENERGY: 1589000 590.2641 1756.8963 1749.6911 105.7296 -212604.3228 18546.8705 0.0000 0.0000 34376.8134 -155478.0578 298.1336 -189854.8711 -155388.6746 298.9262 165.7554 196.5575 561224.3886 5.0398 5.0075 PRESSURE: 1590000 2.82183 -22.3125 -82.8422 -22.3129 32.5065 -92.78 -82.8426 -92.7816 69.8892 GPRESSURE: 1590000 11.2511 -43.1735 -62.1597 56.3375 91.0662 -113.057 -15.6535 -43.9749 100.44 PRESSAVG: 1590000 -28.7029 20.1342 -3.52198 20.1342 -2.12578 2.25832 -3.52199 2.25831 26.0648 GPRESSAVG: 1590000 -28.6089 19.5658 -3.57893 20.1712 -2.25101 1.96843 -3.27851 2.83489 26.1143 TIMING: 1590000 CPU: 4131.24, 0.00255976/step Wall: 4131.24, 0.00255976/step, 5.97989 hours remaining, 210.003906 MB of memory 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 580.8389 1725.6385 1712.9471 89.9801 -211941.0994 18067.6836 0.0000 0.0000 34258.6732 -155505.3380 297.1090 -189764.0112 -155408.3701 299.1347 35.0725 67.5859 560922.6630 -1.5880 -1.5819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1590000 WRITING COORDINATES TO DCD FILE MD.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 -82.037 41.0982 -128.949 41.098 77.2978 82.4095 -128.949 82.408 97.3486 GPRESSURE: 1591000 -36.0755 32.7264 -117.351 39.5676 89.5615 131.359 -72.7433 114.508 134.644 PRESSAVG: 1591000 47.4287 2.87285 15.5291 2.87288 -23.9489 43.3623 15.529 43.3622 -12.6716 GPRESSAVG: 1591000 47.7117 3.25864 15.4416 2.94093 -23.9613 43.2364 15.25 43.1603 -12.9126 TIMING: 1591000 CPU: 4133.85, 0.00260991/step Wall: 4133.85, 0.00260991/step, 6.09632 hours remaining, 210.003906 MB of memory in use. ENERGY: 1591000 593.4074 1732.8455 1725.2348 97.2846 -212047.3678 18141.5899 0.0000 0.0000 34599.3257 -155157.6798 300.0633 -189757.0056 -155066.6474 299.1677 30.8698 62.7099 560823.5132 3.6027 3.6126 PRESSURE: 1592000 -193.896 -80.1553 6.40561 -80.1553 87.895 -32.0492 6.40583 -32.048 240.828 GPRESSURE: 1592000 -166.263 -140.877 -5.3001 0.0639824 99.302 7.02355 29.6295 -75.7849 286.578 PRESSAVG: 1592000 18.2952 -12.6174 10.1795 -12.6174 0.164566 17.9413 10.1795 17.9413 -1.98936 GPRESSAVG: 1592000 18.2465 -12.809 10.344 -12.479 0.563198 18.0731 10.4518 18.1318 -2.01811 TIMING: 1592000 CPU: 4136.41, 0.00256564/step Wall: 4136.41, 0.00256564/step, 5.9922 hours remaining, 210.003906 MB of memory in use. ENERGY: 1592000 635.2867 1830.7867 1727.1038 104.9366 -212623.8706 18466.4071 0.0000 0.0000 34425.7968 -155433.5529 298.5584 -189859.3498 -155331.6268 299.1390 44.9423 73.2058 561839.8783 5.4901 5.5972 LDB: ============= START OF LOAD BALANCING ============== 4140.44 LDB: ============== END OF LOAD BALANCING =============== 4140.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4140.45 LDB: ============= START OF LOAD BALANCING ============== 4140.7 LDB: Largest compute 5795 load 0.022403 is 18.8% of average load 0.119072 LDB: Average compute 0.001334 is 1.1% of average load 0.119072 LDB: TIME 4140.71 LOAD: AVG 0.119072 MAX 0.165635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.547 MB LDB: TIME 4140.71 LOAD: AVG 0.119072 MAX 0.165635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.746 MB LDB: TIME 4140.71 LOAD: AVG 0.119072 MAX 0.165635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4140.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4140.71 PRESSURE: 1593000 -326.517 82.8291 142.88 82.8291 -95.3295 -69.5496 142.881 -69.5501 347.869 GPRESSURE: 1593000 -280.398 100.152 165.012 -23.6937 -60.2695 -62.0559 133.698 -156.488 348.08 PRESSAVG: 1593000 3.22807 -14.9771 5.96775 -14.9771 24.2012 -14.4958 5.96775 -14.4958 -12.6604 GPRESSAVG: 1593000 3.48321 -14.7018 6.20312 -15.159 24.1871 -14.0613 6.04451 -14.9381 -13.0232 TIMING: 1593000 CPU: 4138.98, 0.00257193/step Wall: 4138.98, 0.00257193/step, 6.00617 hours remaining, 212.312500 MB of memory in use. ENERGY: 1593000 617.6917 1766.2388 1729.4485 103.3824 -212511.1003 18374.0443 0.0000 0.0000 34383.2112 -155537.0833 298.1890 -189920.2946 -155450.4076 298.2673 -24.6593 2.4708 561560.3060 4.9230 4.8824 PRESSURE: 1594000 -245.002 -112.063 16.8782 -112.063 107.341 8.12581 16.8795 8.12694 104.924 GPRESSURE: 1594000 -203.822 -90.3457 50.7525 -144.217 85.6508 47.1218 -67.6089 -13.7171 186.759 PRESSAVG: 1594000 14.7812 23.2134 -14.2692 23.2134 -12.7762 -4.5519 -14.2691 -4.55189 -1.45757 GPRESSAVG: 1594000 14.3721 23.4351 -14.1913 23.0509 -12.635 -4.63581 -14.4876 -3.94827 -1.26623 TIMING: 1594000 CPU: 4141.54, 0.00255388/step Wall: 4141.54, 0.00255388/step, 5.9633 hours remaining, 212.382812 MB of memory in use. ENERGY: 1594000 612.7031 1809.7458 1737.6250 98.5077 -212353.6887 18280.2577 0.0000 0.0000 34194.1503 -155620.6991 296.5494 -189814.8494 -155530.7326 298.7214 -10.9125 22.8625 563016.7907 0.1825 0.1570 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1595000 WRITING COORDINATES TO RESTART FILE AT STEP 1595000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1595000 277.086 -27.8868 177.6 -27.888 -94.9442 116.766 177.601 116.768 -67.6255 GPRESSURE: 1595000 280.281 10.1308 173.254 -104.558 -52.3602 72.7858 174.084 179.44 -4.74076 PRESSAVG: 1595000 -17.7567 -11.4864 -21.0729 -11.4864 4.78471 -15.7055 -21.073 -15.7054 19.2709 GPRESSAVG: 1595000 -17.8758 -11.798 -21.4536 -11.0311 4.95415 -15.6105 -20.7453 -16.061 19.2343 TIMING: 1595000 CPU: 4144.15, 0.00261794/step Wall: 4144.15, 0.00261794/step, 6.11217 hours remaining, 212.382812 MB of memory in use. ENERGY: 1595000 604.8297 1809.9401 1709.2683 95.1710 -212844.4070 18387.7924 0.0000 0.0000 34405.7267 -155831.6790 298.3843 -190237.4056 -155745.0273 298.0645 38.1722 74.3932 561315.6575 2.0997 2.1042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1595000 WRITING VELOCITIES TO RESTART FILE AT STEP 1595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1596000 116.616 68.2324 157.43 68.2321 -210.577 -1.55888 157.429 -1.55792 51.3057 GPRESSURE: 1596000 167.01 44.4953 185.597 102.165 -178.812 5.80848 166.963 23.0708 68.0675 PRESSAVG: 1596000 26.8929 -15.0855 6.91923 -15.0854 -3.00092 -36.9496 6.91927 -36.9496 -16.5523 GPRESSAVG: 1596000 26.8513 -15.0692 7.3264 -15.2915 -3.48343 -36.5539 6.6595 -37.164 -16.2992 TIMING: 1596000 CPU: 4146.87, 0.00271633/step Wall: 4146.87, 0.00271633/step, 6.34112 hours remaining, 212.382812 MB of memory in use. ENERGY: 1596000 566.3548 1744.1664 1716.1599 104.8177 -212416.8548 18175.3343 0.0000 0.0000 34598.1745 -155511.8473 300.0533 -190110.0218 -155418.5089 298.1776 -14.2186 18.7554 560616.5738 2.4465 2.3562 LDB: ============= START OF LOAD BALANCING ============== 4150.91 LDB: ============== END OF LOAD BALANCING =============== 4150.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4150.91 LDB: ============= START OF LOAD BALANCING ============== 4151.17 LDB: Largest compute 5795 load 0.021290 is 17.9% of average load 0.119008 LDB: Average compute 0.001333 is 1.1% of average load 0.119008 LDB: TIME 4151.17 LOAD: AVG 0.119008 MAX 0.165135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.547 MB LDB: TIME 4151.17 LOAD: AVG 0.119008 MAX 0.165135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 4151.17 LOAD: AVG 0.119008 MAX 0.165135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4151.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4151.18 PRESSURE: 1597000 -65.6837 144.104 5.65231 144.105 -124.372 19.4518 5.65254 19.4533 -249.721 GPRESSURE: 1597000 -65.4651 134.209 -48.3673 101.169 -72.9181 55.0093 49.0631 -18.6718 -201.021 PRESSAVG: 1597000 7.74417 8.21216 -0.555958 8.21217 1.27499 5.90456 -0.555943 5.9046 -16.6131 GPRESSAVG: 1597000 7.70232 7.9534 -0.817613 8.23265 1.50668 5.024 -0.626622 5.79874 -16.8549 TIMING: 1597000 CPU: 4149.45, 0.00257656/step Wall: 4149.45, 0.00257656/step, 6.01412 hours remaining, 211.472656 MB of memory in use. ENERGY: 1597000 630.3422 1767.0443 1746.7131 101.0333 -212189.4793 18005.5579 0.0000 0.0000 34175.5077 -155763.2808 296.3877 -189938.7885 -155670.8617 298.9416 -146.5922 -113.1348 560957.5526 -2.5313 -2.5486 PRESSURE: 1598000 -272.581 35.5435 -36.4249 35.5437 -147.819 -62.449 -36.4245 -62.4493 -84.9745 GPRESSURE: 1598000 -199.007 34.5784 -61.5151 77.6301 -138.903 -128.722 -15.4964 44.3011 -59.8988 PRESSAVG: 1598000 -40.6229 -4.44974 -18.9758 -4.44979 27.2915 13.772 -18.9758 13.772 5.60568 GPRESSAVG: 1598000 -40.5833 -4.37706 -19.0445 -4.29685 26.9552 13.834 -18.3773 14.2024 5.81718 TIMING: 1598000 CPU: 4152, 0.00255715/step Wall: 4152, 0.00255715/step, 5.9681 hours remaining, 211.472656 MB of memory in use. ENERGY: 1598000 612.1689 1733.0301 1740.5577 93.2697 -212130.4757 17941.4703 0.0000 0.0000 34241.3863 -155768.5929 296.9591 -190009.9791 -155673.1186 297.8303 -168.4582 -132.6031 562508.2189 -2.5752 -2.6037 PRESSURE: 1599000 -162.13 7.58167 134.364 7.58185 -103.1 -51.3682 134.364 -51.369 -121.439 GPRESSURE: 1599000 -69.9371 -31.0237 111.298 -11.8952 -142.357 64.2254 132.923 -102.548 -80.3488 PRESSAVG: 1599000 8.48038 -23.4053 23.0751 -23.4053 -27.1146 13.9004 23.0752 13.9003 0.620349 GPRESSAVG: 1599000 8.23005 -23.2876 22.991 -23.3277 -26.9352 14.3169 22.5849 13.5507 0.742554 TIMING: 1599000 CPU: 4154.56, 0.00255811/step Wall: 4154.56, 0.00255811/step, 5.96963 hours remaining, 211.472656 MB of memory in use. ENERGY: 1599000 583.7176 1793.4960 1723.3565 97.3119 -212401.8700 18050.1710 0.0000 0.0000 34520.3356 -155633.4815 299.3783 -190153.8171 -155544.6654 297.7522 -128.8896 -97.5476 561676.6577 -6.0046 -5.9875 PRESSURE: 1600000 -115.894 121.936 12.5276 121.936 -37.3535 76.4544 12.5268 76.456 -74.1419 GPRESSURE: 1600000 -114.236 81.0544 -14.9049 113.226 12.4775 123.055 18.8575 10.0097 -26.9303 PRESSAVG: 1600000 -14.2857 -16.6442 10.3336 -16.6443 1.00938 -17.9287 10.3335 -17.9287 21.7172 GPRESSAVG: 1600000 -14.3634 -16.7004 10.4849 -16.7094 1.04042 -18.2171 10.1524 -18.0936 21.7037 TIMING: 1600000 CPU: 4157.12, 0.00255656/step Wall: 4157.12, 0.00255656/step, 5.9653 hours remaining, 211.472656 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: 1600000 584.4216 1809.7011 1723.0548 109.5254 -212418.6131 18227.7339 0.0000 0.0000 34317.5692 -155646.6070 297.6198 -189964.1762 -155560.0737 298.8207 -75.7964 -42.8964 561646.8040 2.8136 2.7935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600000 WRITING COORDINATES TO DCD FILE MD.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 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 5795 load 0.021472 is 18.0% of average load 0.119059 LDB: Average compute 0.001338 is 1.1% of average load 0.119059 LDB: TIME 4161.77 LOAD: AVG 0.119059 MAX 0.167182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 4161.77 LOAD: AVG 0.119059 MAX 0.167182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 4161.77 LOAD: AVG 0.119059 MAX 0.167182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4161.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4161.77 PRESSURE: 1601000 -99.6386 -76.0025 -14.0653 -76.0026 -275.978 -60.2226 -14.0657 -60.2217 -32.1791 GPRESSURE: 1601000 -127.609 -109.663 -11.6275 -113.25 -173.824 -98.2048 -64.4438 -49.2127 6.65577 PRESSAVG: 1601000 -26.957 -9.82122 -24.9629 -9.82124 11.6841 11.5268 -24.9629 11.5267 1.95325 GPRESSAVG: 1601000 -27.1001 -9.93731 -25.0712 -9.94948 11.6137 11.9029 -24.9729 11.9759 2.07903 TIMING: 1601000 CPU: 4160.05, 0.00292563/step Wall: 4160.05, 0.00292563/step, 6.82567 hours remaining, 212.054688 MB of memory in use. ENERGY: 1601000 574.9443 1814.9508 1754.7300 95.7180 -212319.8118 18109.1853 0.0000 0.0000 34495.9748 -155474.3084 299.1670 -189970.2833 -155382.6642 298.8859 -135.9319 -98.2589 561452.0001 -4.4399 -4.4691 PRESSURE: 1602000 -16.1965 88.6214 104.828 88.6221 146.521 -46.1615 104.829 -46.1619 -41.4144 GPRESSURE: 1602000 12.4215 126.943 62.5665 48.9323 133.379 -42.5657 148.347 -75.6263 35.9305 PRESSAVG: 1602000 13.0688 -11.8486 -15.2486 -11.8486 -17.6401 -17.6019 -15.2486 -17.6019 -4.26919 GPRESSAVG: 1602000 13.3856 -11.92 -14.9437 -11.3527 -17.8776 -17.9778 -15.247 -17.3682 -4.38923 TIMING: 1602000 CPU: 4162.62, 0.00257288/step Wall: 4162.62, 0.00257288/step, 6.00195 hours remaining, 212.257812 MB of memory in use. ENERGY: 1602000 618.8592 1790.2014 1749.3413 101.3997 -212519.4246 18404.5150 0.0000 0.0000 34546.4676 -155308.6404 299.6049 -189855.1080 -155213.2818 298.6471 29.6368 60.5768 560648.8923 -2.9468 -2.9604 PRESSURE: 1603000 -250.825 43.0742 -138.392 43.0739 -74.6939 -3.63193 -138.391 -3.63346 -92.4592 GPRESSURE: 1603000 -198.684 -37.8309 -124.956 -21.8174 -63.8909 0.410827 -101.929 -52.0787 -61.6979 PRESSAVG: 1603000 -4.15305 9.93349 -21.1823 9.93347 -13.7326 13.4678 -21.1823 13.4678 20.8496 GPRESSAVG: 1603000 -4.34289 9.74362 -21.3109 9.62044 -13.4698 13.3217 -21.0287 13.182 20.9289 TIMING: 1603000 CPU: 4165.19, 0.00256938/step Wall: 4165.19, 0.00256938/step, 5.99308 hours remaining, 212.257812 MB of memory in use. ENERGY: 1603000 576.3857 1835.9223 1734.8826 99.3052 -211981.9408 18091.9638 0.0000 0.0000 34296.6688 -155346.8123 297.4385 -189643.4812 -155250.6150 299.3762 -139.3259 -108.0909 562720.4134 0.9880 1.0387 PRESSURE: 1604000 -229.436 -115.652 -66.1157 -115.653 -98.5022 -53.844 -66.1161 -53.844 -271.427 GPRESSURE: 1604000 -194.922 -137.995 -41.42 -191.913 -77.682 -37.7482 -85.0211 -1.95183 -230.065 PRESSAVG: 1604000 -30.5666 -22.3939 12.3945 -22.3939 -18.1988 -25.0387 12.3945 -25.0387 44.9701 GPRESSAVG: 1604000 -30.2755 -22.3748 12.5602 -22.6874 -18.0895 -24.8284 11.8021 -24.9169 44.5727 TIMING: 1604000 CPU: 4167.75, 0.00256712/step Wall: 4167.75, 0.00256712/step, 5.9871 hours remaining, 212.257812 MB of memory in use. ENERGY: 1604000 653.0513 1760.4216 1728.2417 95.6130 -212769.0346 18275.9591 0.0000 0.0000 34642.1614 -155613.5867 300.4348 -190255.7481 -155514.7723 299.1090 -199.7883 -167.5564 562030.0458 -1.2651 -1.2641 LDB: ============= START OF LOAD BALANCING ============== 4171.79 LDB: ============== END OF LOAD BALANCING =============== 4171.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4171.79 LDB: ============= START OF LOAD BALANCING ============== 4172.05 LDB: Largest compute 5795 load 0.021350 is 17.9% of average load 0.118990 LDB: Average compute 0.001340 is 1.1% of average load 0.118990 LDB: TIME 4172.05 LOAD: AVG 0.11899 MAX 0.166654 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.285 MB LDB: TIME 4172.05 LOAD: AVG 0.11899 MAX 0.166654 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.285 MB LDB: TIME 4172.05 LOAD: AVG 0.11899 MAX 0.166654 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.285 MB LDB: ============== END OF LOAD BALANCING =============== 4172.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4172.06 PRESSURE: 1605000 -43.3626 -55.957 -1.92504 -55.9572 -0.980433 -93.3245 -1.92493 -93.3243 93.4759 GPRESSURE: 1605000 0.992861 -23.5155 38.6051 -139.092 31.1161 -143 97.1956 -44.0611 126.673 PRESSAVG: 1605000 -2.09808 20.8213 -2.08168 20.8213 -19.8797 -2.91261 -2.08165 -2.91266 21.3092 GPRESSAVG: 1605000 -2.22441 21.0352 -2.39278 20.8235 -19.848 -3.2284 -1.60953 -2.64965 21.3161 TIMING: 1605000 CPU: 4170.34, 0.00258801/step Wall: 4170.34, 0.00258801/step, 6.0351 hours remaining, 211.035156 MB of memory in use. ENERGY: 1605000 561.4380 1739.6027 1738.9533 102.5512 -212788.4395 18317.2212 0.0000 0.0000 34406.4453 -155922.2277 298.3905 -190328.6730 -155822.7652 298.3950 16.3776 52.9274 561202.3125 -0.2228 -0.2521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1605000 WRITING COORDINATES TO DCD FILE MD.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: 1606000 113.649 117.289 176.374 117.29 112.542 46.1015 176.373 46.1013 -261.319 GPRESSURE: 1606000 154.691 112.584 138.83 78.2133 97.7968 79.2424 162.323 -35.0923 -177.04 PRESSAVG: 1606000 12.1454 10.9497 30.725 10.9497 -4.3971 -17.2184 30.7249 -17.2184 -7.55954 GPRESSAVG: 1606000 12.1802 10.8875 30.5874 10.901 -4.65436 -17.1389 30.3252 -17.3702 -7.49075 TIMING: 1606000 CPU: 4173.15, 0.00280292/step Wall: 4173.15, 0.00280292/step, 6.53548 hours remaining, 211.035156 MB of memory in use. ENERGY: 1606000 578.0518 1752.0981 1754.6620 100.5512 -212579.0819 18285.6372 0.0000 0.0000 34414.3849 -155693.6968 298.4594 -190108.0817 -155602.1878 297.6290 -11.7093 25.1492 562003.6563 0.0629 0.0117 PRESSURE: 1607000 265.29 -53.0725 -147.35 -53.0717 207.016 -76.1763 -147.35 -76.1771 137.155 GPRESSURE: 1607000 342.966 -121.602 -86.2034 25.3652 206.007 -28.3935 -155.358 -60.9427 170.268 PRESSAVG: 1607000 20.7828 -2.58941 -4.97941 -2.58941 5.79105 0.99477 -4.9794 0.994803 -20.4578 GPRESSAVG: 1607000 20.9212 -2.13528 -4.87661 -2.60819 5.69949 1.37371 -4.85829 0.685933 -20.4156 TIMING: 1607000 CPU: 4175.71, 0.00256465/step Wall: 4175.71, 0.00256465/step, 5.97919 hours remaining, 211.035156 MB of memory in use. ENERGY: 1607000 627.5226 1802.5014 1695.6627 93.1518 -212740.6570 18572.6716 0.0000 0.0000 34604.4260 -155344.7208 300.1075 -189949.1468 -155251.8453 298.8204 203.1537 239.7472 560261.0757 2.0387 2.0684 PRESSURE: 1608000 -381.309 84.1605 -29.7384 84.1601 -161.056 -90.1347 -29.7388 -90.1337 -248.992 GPRESSURE: 1608000 -288.89 85.5632 -45.9174 51.3146 -151.315 -73.1406 -18.4922 -92.5793 -248.738 PRESSAVG: 1608000 54.127 5.6225 9.29303 5.62249 -55.1515 -29.6486 9.29303 -29.6486 11.8684 GPRESSAVG: 1608000 53.8791 5.55179 9.3444 5.57721 -55.0812 -29.6424 9.16231 -29.1859 12.2495 TIMING: 1608000 CPU: 4178.28, 0.00257349/step Wall: 4178.28, 0.00257349/step, 5.9991 hours remaining, 211.035156 MB of memory in use. ENERGY: 1608000 557.0859 1827.8067 1740.9522 102.6492 -211792.0420 17805.1407 0.0000 0.0000 34371.1590 -155387.2482 298.0845 -189758.4072 -155296.2604 299.5869 -263.7860 -229.6477 563355.2240 3.6146 3.6825 LDB: ============= START OF LOAD BALANCING ============== 4182.32 LDB: ============== END OF LOAD BALANCING =============== 4182.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4182.32 LDB: ============= START OF LOAD BALANCING ============== 4182.58 LDB: Largest compute 5795 load 0.020870 is 17.5% of average load 0.119076 LDB: Average compute 0.001340 is 1.1% of average load 0.119076 LDB: TIME 4182.58 LOAD: AVG 0.119076 MAX 0.165921 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.855 MB LDB: TIME 4182.58 LOAD: AVG 0.119076 MAX 0.165921 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.855 MB LDB: TIME 4182.59 LOAD: AVG 0.119076 MAX 0.165921 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.855 MB LDB: ============== END OF LOAD BALANCING =============== 4182.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4182.59 PRESSURE: 1609000 -35.3502 31.6987 -57.7741 31.6989 231.971 -93.6261 -57.772 -93.627 176.049 GPRESSURE: 1609000 -51.2759 -9.96401 -63.2394 -22.2665 320.809 -163.895 -51.8537 -50.3865 211.321 PRESSAVG: 1609000 36.9042 9.03413 29.6439 9.03417 -26.7083 -15.3525 29.6439 -15.3526 5.06413 GPRESSAVG: 1609000 37.076 9.07814 29.4483 8.90877 -26.6248 -15.5923 29.8912 -15.2378 4.67017 TIMING: 1609000 CPU: 4180.86, 0.00258083/step Wall: 4180.86, 0.00258083/step, 6.01548 hours remaining, 211.085938 MB of memory in use. ENERGY: 1609000 625.4309 1818.0170 1747.3532 113.0289 -212620.7175 18424.6666 0.0000 0.0000 34557.3319 -155334.8890 299.6991 -189892.2209 -155242.5185 299.3111 124.2233 160.2847 560116.5826 5.0867 5.0405 PRESSURE: 1610000 -65.8557 128.539 -51.8025 128.54 -57.1811 6.91704 -51.8024 6.91657 -150.334 GPRESSURE: 1610000 16.0319 96.4105 -40.7866 251.22 -52.3965 -36.4453 -75.317 102.156 -128.814 PRESSAVG: 1610000 -23.8013 29.5011 -13.4671 29.5012 40.6605 -13.643 -13.4671 -13.643 -9.28929 GPRESSAVG: 1610000 -23.7963 29.4558 -13.3226 30.1183 40.6533 -13.6487 -13.4314 -14.0517 -9.00435 TIMING: 1610000 CPU: 4183.43, 0.0025633/step Wall: 4183.43, 0.0025633/step, 5.97392 hours remaining, 211.289062 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: 1610000 599.4078 1834.5012 1729.9319 109.1831 -212273.2279 18023.6409 0.0000 0.0000 34523.9165 -155452.6465 299.4093 -189976.5630 -155356.7418 299.1514 -91.1235 -55.0595 561010.9141 2.5233 2.6175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1610000 WRITING COORDINATES TO DCD FILE MD.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 281.233 266.642 -105.622 266.643 96.5691 -23.9128 -105.621 -23.914 64.9134 GPRESSURE: 1611000 302.233 313.406 -12.5941 203.65 133.443 -136.047 -147.746 -32.2972 99.3403 PRESSAVG: 1611000 -0.0352541 -4.54807 -36.0047 -4.54804 -6.57739 -8.66382 -36.0047 -8.66377 4.99927 GPRESSAVG: 1611000 0.101096 -4.67855 -35.8288 -4.73546 -6.35357 -8.73683 -36.4125 -8.43661 5.1127 TIMING: 1611000 CPU: 4186.48, 0.00305291/step Wall: 4186.48, 0.00305291/step, 7.11413 hours remaining, 211.414062 MB of memory in use. ENERGY: 1611000 611.5227 1783.5329 1724.1450 97.3701 -212198.1075 18259.8520 0.0000 0.0000 34603.5318 -155118.1530 300.0998 -189721.6847 -155013.9667 299.8027 147.5719 178.3386 559891.3339 -0.5378 -0.3799 PRESSURE: 1612000 26.41 8.30348 -56.2905 8.30478 17.9894 -31.0237 -56.2893 -31.0232 -109.687 GPRESSURE: 1612000 61.3362 -41.5894 -87.023 -46.8088 117.537 -25.6937 -20.2918 -40.0435 -147.753 PRESSAVG: 1612000 -2.12342 16.7332 -20.5081 16.7333 34.7173 -28.8982 -20.5081 -28.8982 -20.3819 GPRESSAVG: 1612000 -2.19109 17.364 -20.6095 16.7074 34.8656 -28.5018 -20.0741 -29.34 -20.5079 TIMING: 1612000 CPU: 4189.05, 0.00256457/step Wall: 4189.05, 0.00256457/step, 5.97544 hours remaining, 211.414062 MB of memory in use. ENERGY: 1612000 585.1131 1741.5849 1776.7526 101.4781 -212430.5208 18372.1728 0.0000 0.0000 34616.2197 -155237.1997 300.2098 -189853.4194 -155138.7912 299.9402 -21.7625 10.3735 562797.4906 4.0706 4.0556 LDB: ============= START OF LOAD BALANCING ============== 4193.08 LDB: ============== END OF LOAD BALANCING =============== 4193.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4193.08 LDB: ============= START OF LOAD BALANCING ============== 4193.34 LDB: Largest compute 5795 load 0.021486 is 18.0% of average load 0.119131 LDB: Average compute 0.001340 is 1.1% of average load 0.119131 LDB: TIME 4193.34 LOAD: AVG 0.119131 MAX 0.169551 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.574 MB LDB: TIME 4193.35 LOAD: AVG 0.119131 MAX 0.169551 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: TIME 4193.35 LOAD: AVG 0.119131 MAX 0.169551 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4193.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4193.35 PRESSURE: 1613000 65.9968 -39.3099 -61.2692 -39.3092 -108.573 -20.1443 -61.2701 -20.1458 -106.812 GPRESSURE: 1613000 81.9993 -90.9392 -85.363 39.2908 -6.0656 -77.4293 -30.0003 18.2769 -132.794 PRESSAVG: 1613000 19.9314 8.0668 -1.26271 8.06681 23.4703 3.06916 -1.26272 3.06916 -29.4195 GPRESSAVG: 1613000 20.139 7.9391 -1.0546 7.83399 23.2172 2.90717 -1.34095 3.34057 -29.5681 TIMING: 1613000 CPU: 4191.63, 0.00258316/step Wall: 4191.63, 0.00258316/step, 6.01805 hours remaining, 212.886719 MB of memory in use. ENERGY: 1613000 602.3033 1795.1930 1769.1536 104.0218 -212246.3184 18136.8862 0.0000 0.0000 34637.4023 -155201.3582 300.3935 -189838.7605 -155110.4246 299.8562 -49.7963 -18.9535 561182.5670 4.6607 4.5960 PRESSURE: 1614000 134.9 -69.6398 -66.3539 -69.6395 -117.123 124.093 -66.3536 124.093 -263.394 GPRESSURE: 1614000 159.171 -65.1048 -93.1069 -87.4708 -59.396 76.3339 -79.3926 142.919 -253.766 PRESSAVG: 1614000 -18.4935 16.4929 -34.0581 16.4928 13.351 -18.6074 -34.0581 -18.6074 -6.94495 GPRESSAVG: 1614000 -18.6284 16.8062 -33.7945 16.0924 13.4468 -19.0403 -34.2055 -18.5044 -6.94258 TIMING: 1614000 CPU: 4194.19, 0.00255822/step Wall: 4194.19, 0.00255822/step, 5.95922 hours remaining, 212.886719 MB of memory in use. ENERGY: 1614000 611.3988 1806.3416 1729.1005 95.9806 -212535.5199 18380.0959 0.0000 0.0000 34527.2294 -155385.3731 299.4380 -189912.6025 -155291.6008 299.1937 -81.8724 -51.3304 562004.2512 -4.0291 -4.0414 PRESSURE: 1615000 -150.874 211.483 219.455 211.484 32.4197 45.6868 219.455 45.6874 -248.93 GPRESSURE: 1615000 -144.2 69.2562 180.91 225.498 57.4404 3.63367 197.241 41.7956 -174.718 PRESSAVG: 1615000 0.993971 -17.3836 -25.3659 -17.3836 -1.02328 6.13452 -25.3659 6.13448 10.9628 GPRESSAVG: 1615000 1.32726 -17.6722 -26.144 -16.5123 -1.11226 6.44488 -24.7986 6.21993 10.8231 TIMING: 1615000 CPU: 4196.75, 0.00256543/step Wall: 4196.75, 0.00256543/step, 5.9753 hours remaining, 212.886719 MB of memory in use. ENERGY: 1615000 642.7739 1811.8931 1766.7167 104.5699 -212170.7786 18117.4381 0.0000 0.0000 34512.1593 -155215.2275 299.3073 -189727.3868 -155114.8763 299.5751 -122.4614 -87.1593 563160.7019 3.6445 3.6794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1615000 WRITING COORDINATES TO DCD FILE MD.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 -98.6578 87.3716 -95.7596 87.3709 -62.7945 -59.883 -95.7593 -59.882 -210.829 GPRESSURE: 1616000 -47.602 141.474 -48.0014 140.826 -45.814 -104.167 -83.569 -10.374 -185.911 PRESSAVG: 1616000 4.97067 27.5028 6.34084 27.5029 2.83696 -8.73079 6.34084 -8.7308 -20.4112 GPRESSAVG: 1616000 4.75179 27.1893 6.63715 27.7 2.5542 -8.70879 6.56129 -8.62057 -19.998 TIMING: 1616000 CPU: 4199.42, 0.00267181/step Wall: 4199.42, 0.00267181/step, 6.22235 hours remaining, 212.886719 MB of memory in use. ENERGY: 1616000 635.5070 1846.4005 1748.2130 110.8306 -211973.3964 17997.0118 0.0000 0.0000 34412.9299 -155222.5036 298.4468 -189635.4335 -155131.5729 299.7806 -124.0936 -93.1088 561956.8686 -4.2012 -4.2307 LDB: ============= START OF LOAD BALANCING ============== 4203.46 LDB: ============== END OF LOAD BALANCING =============== 4203.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4203.46 LDB: ============= START OF LOAD BALANCING ============== 4203.72 LDB: Largest compute 5795 load 0.021484 is 18.0% of average load 0.119025 LDB: Average compute 0.001343 is 1.1% of average load 0.119025 LDB: TIME 4203.72 LOAD: AVG 0.119025 MAX 0.1644 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.281 MB LDB: TIME 4203.72 LOAD: AVG 0.119025 MAX 0.1644 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 4203.72 LOAD: AVG 0.119025 MAX 0.1644 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: ============== END OF LOAD BALANCING =============== 4203.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4203.73 PRESSURE: 1617000 58.5932 24.418 -5.63757 24.4181 -63.3697 -102.067 -5.63752 -102.067 76.1009 GPRESSURE: 1617000 135.346 70.8091 -43.6651 -37.4705 -69.783 -151.461 90.0186 -118.579 100.554 PRESSAVG: 1617000 21.1896 14.45 10.868 14.45 17.7375 -3.48034 10.8679 -3.48025 -16.6382 GPRESSAVG: 1617000 21.2523 15.536 11.0371 14.0802 18.2558 -3.6078 10.7574 -3.6186 -17.0641 TIMING: 1617000 CPU: 4202, 0.00257118/step Wall: 4202, 0.00257118/step, 5.98729 hours remaining, 211.484375 MB of memory in use. ENERGY: 1617000 597.6188 1776.8024 1735.5347 98.3510 -212066.9669 18121.9380 0.0000 0.0000 34553.5915 -155183.1305 299.6667 -189736.7219 -155085.5334 300.2406 23.7748 55.3724 561188.1719 7.4296 7.4813 PRESSURE: 1618000 -141.652 -108.945 -13.6279 -108.945 -307.201 -105.258 -13.6286 -105.259 -313.776 GPRESSURE: 1618000 -95.8857 -126.36 14.9451 -116.624 -234.252 -63.7488 -71.8646 -193.775 -342.718 PRESSAVG: 1618000 0.592849 -26.4815 18.2805 -26.4815 -33.6116 -8.43267 18.2804 -8.43267 24.404 GPRESSAVG: 1618000 0.614743 -26.6249 18.119 -26.3336 -33.4291 -8.45769 18.2057 -8.70337 24.4134 TIMING: 1618000 CPU: 4204.56, 0.00256322/step Wall: 4204.56, 0.00256322/step, 5.96802 hours remaining, 211.484375 MB of memory in use. ENERGY: 1618000 588.6910 1764.7239 1755.5616 87.8683 -211398.4127 17694.0923 0.0000 0.0000 34565.7622 -154941.7134 299.7722 -189507.4756 -154852.0349 299.6734 -254.2097 -224.2854 564268.8529 -2.8716 -2.8003 PRESSURE: 1619000 133.338 -62.801 200.888 -62.8022 -296.722 19.3977 200.889 19.3955 -16.1172 GPRESSURE: 1619000 143.103 -114.367 214.167 -112.78 -233.995 -47.1292 118.717 11.2134 15.4139 PRESSAVG: 1619000 -28.1802 33.3173 2.13888 33.3173 7.02933 -24.8929 2.13888 -24.893 30.2003 GPRESSAVG: 1619000 -28.3181 33.6721 2.11795 32.8731 6.99443 -25.0461 2.01343 -24.647 30.5037 TIMING: 1619000 CPU: 4207.12, 0.00255766/step Wall: 4207.12, 0.00255766/step, 5.95437 hours remaining, 211.484375 MB of memory in use. ENERGY: 1619000 631.4785 1786.7136 1744.4398 102.5408 -212292.0547 18259.9184 0.0000 0.0000 34747.1903 -155019.7734 301.3457 -189766.9637 -154924.7843 299.9420 -59.8338 -25.1593 562343.7413 3.0165 3.0600 PRESSURE: 1620000 -179.998 -88.6996 -125.975 -88.6996 -268.844 126.335 -125.974 126.336 61.7362 GPRESSURE: 1620000 -124.058 -14.0272 -121.353 -95.2783 -245.111 126.939 -165.993 42.5065 86.0324 PRESSAVG: 1620000 2.05466 -10.8018 6.67632 -10.8018 12.0911 -9.01161 6.67631 -9.01158 0.244583 GPRESSAVG: 1620000 2.22766 -11.2294 6.81241 -10.3265 12.0343 -8.75844 6.93131 -9.02631 0.119917 TIMING: 1620000 CPU: 4209.67, 0.00255595/step Wall: 4209.67, 0.00255595/step, 5.94968 hours remaining, 211.484375 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 623.6182 1817.5118 1772.3199 102.5205 -212556.4038 18289.8902 0.0000 0.0000 34412.7583 -155537.7849 298.4453 -189950.5432 -155446.1422 299.5304 -129.0352 -94.3788 562022.7635 4.7968 4.7940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1620000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1620000 WRITING COORDINATES TO RESTART FILE AT STEP 1620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4214.29 LDB: ============== END OF LOAD BALANCING =============== 4214.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4214.3 LDB: ============= START OF LOAD BALANCING ============== 4214.55 LDB: Largest compute 5795 load 0.021382 is 17.9% of average load 0.119136 LDB: Average compute 0.001347 is 1.1% of average load 0.119136 LDB: TIME 4214.56 LOAD: AVG 0.119136 MAX 0.167141 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.516 MB LDB: TIME 4214.56 LOAD: AVG 0.119136 MAX 0.167141 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: TIME 4214.56 LOAD: AVG 0.119136 MAX 0.167141 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: ============== END OF LOAD BALANCING =============== 4214.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4214.56 PRESSURE: 1621000 17.5082 19.3132 -67.5532 19.3145 70.117 61.6136 -67.5525 61.6123 280.121 GPRESSURE: 1621000 40.7066 37.8057 -124.362 30.354 98.7538 3.53168 8.92846 147.603 321.665 PRESSAVG: 1621000 -22.6208 -11.2998 26.0457 -11.2999 36.8096 -16.9528 26.0457 -16.9528 3.91366 GPRESSAVG: 1621000 -22.8387 -11.1856 25.9877 -11.1098 36.8012 -17.168 25.9566 -16.6791 4.09667 TIMING: 1621000 CPU: 4212.83, 0.0031608/step Wall: 4212.83, 0.0031608/step, 7.35676 hours remaining, 211.800781 MB of memory in use. ENERGY: 1621000 591.9026 1810.1987 1760.7064 101.9124 -212904.9274 18465.1913 0.0000 0.0000 34400.1777 -155774.8382 298.3362 -190175.0160 -155685.7549 298.6205 122.5821 153.7083 560333.0129 6.0342 6.0197 PRESSURE: 1622000 122.489 68.2547 168.36 68.2553 114.388 -171.302 168.361 -171.302 116.438 GPRESSURE: 1622000 88.336 75.6459 124.514 -6.13022 202.037 -168.38 187.651 -183.789 158.413 PRESSAVG: 1622000 6.17991 5.83565 -20.4341 5.83566 10.5087 -18.3327 -20.4342 -18.3326 -12.8529 GPRESSAVG: 1622000 6.03389 5.60014 -20.6108 5.70681 10.6866 -18.6494 -20.1999 -18.0197 -12.8671 TIMING: 1622000 CPU: 4215.4, 0.00256442/step Wall: 4215.4, 0.00256442/step, 5.96797 hours remaining, 211.800781 MB of memory in use. ENERGY: 1622000 612.1345 1748.1643 1757.6192 111.3114 -212935.4911 18559.1143 0.0000 0.0000 34529.6057 -155617.5418 299.4586 -190147.1475 -155525.0637 297.6059 117.7720 149.5952 559970.9099 1.2786 1.2844 PRESSURE: 1623000 49.0892 35.548 -18.9357 35.5491 -196.473 104.642 -18.9353 104.642 -142.684 GPRESSURE: 1623000 34.8327 5.68227 -30.8745 80.5628 -76.5407 94.1441 46.3628 113.538 -146.526 PRESSAVG: 1623000 -39.8758 21.1348 18.9688 21.1349 21.6719 16.0688 18.9688 16.0688 14.7754 GPRESSAVG: 1623000 -39.695 20.7151 19.4107 21.493 21.4652 16.3573 18.525 15.6595 14.8566 TIMING: 1623000 CPU: 4217.96, 0.00255973/step Wall: 4217.96, 0.00255973/step, 5.95634 hours remaining, 211.800781 MB of memory in use. ENERGY: 1623000 594.1707 1791.5249 1760.4180 103.3869 -212237.0386 18074.9969 0.0000 0.0000 34528.5842 -155383.9569 299.4498 -189912.5411 -155289.8260 299.0303 -96.6892 -62.7448 562185.1063 -1.1428 -1.1244 PRESSURE: 1624000 193.508 -37.4263 118.216 -37.4267 63.293 59.7018 118.216 59.7024 75.39 GPRESSURE: 1624000 241.518 -79.4293 80.6192 -20.564 73.742 43.7674 56.8504 148.526 114.682 PRESSAVG: 1624000 8.42231 23.6727 39.5636 23.6727 -7.29434 -1.6094 39.5637 -1.60939 4.29899 GPRESSAVG: 1624000 8.19028 24.2175 39.357 23.2002 -7.3275 -1.59716 39.9639 -1.28118 4.51261 TIMING: 1624000 CPU: 4220.52, 0.00256386/step Wall: 4220.52, 0.00256386/step, 5.96525 hours remaining, 211.800781 MB of memory in use. ENERGY: 1624000 599.1259 1733.0010 1724.1491 90.7314 -212190.2527 18264.2797 0.0000 0.0000 34686.5014 -155092.4642 300.8193 -189778.9656 -154995.3541 299.4707 110.7305 143.3139 560150.6267 1.8090 1.7918 LDB: ============= START OF LOAD BALANCING ============== 4224.56 LDB: ============== END OF LOAD BALANCING =============== 4224.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4224.56 LDB: ============= START OF LOAD BALANCING ============== 4224.82 LDB: Largest compute 5795 load 0.021704 is 18.2% of average load 0.118978 LDB: Average compute 0.001347 is 1.1% of average load 0.118978 LDB: TIME 4224.82 LOAD: AVG 0.118978 MAX 0.17107 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 4224.82 LOAD: AVG 0.118978 MAX 0.17107 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 4224.82 LOAD: AVG 0.118978 MAX 0.17107 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4224.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4224.83 WRITING COORDINATES TO DCD FILE MD.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: 1625000 -181.2 68.2495 -44.1355 68.2506 -77.2141 -55.2359 -44.1356 -55.2358 40.3413 GPRESSURE: 1625000 -143.761 187.276 -76.7513 90.2276 6.11552 -17.3663 -56.8639 -66.6449 22.8105 PRESSAVG: 1625000 -6.97273 -49.5452 35.1875 -49.5452 -9.58769 24.5919 35.1875 24.5919 14.8466 GPRESSAVG: 1625000 -6.94336 -49.3415 35.0403 -49.422 -9.56303 24.394 34.9263 24.4192 14.8097 TIMING: 1625000 CPU: 4225.64, 0.00511842/step Wall: 4225.64, 0.00511842/step, 11.9074 hours remaining, 211.425781 MB of memory in use. ENERGY: 1625000 620.5863 1771.3764 1732.5043 103.0696 -212160.4021 18226.2434 0.0000 0.0000 34279.7361 -155426.8861 297.2916 -189706.6222 -155340.8371 299.5322 -72.6909 -38.2783 561720.6406 -0.5713 -0.5656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1625000 PRESSURE: 1626000 -1.84879 35.2732 -65.9076 35.2728 236.724 6.77495 -65.9069 6.77447 -111.965 GPRESSURE: 1626000 50.6772 22.5487 30.3862 73.9169 279.876 -56.3458 -61.4411 62.981 -99.6978 PRESSAVG: 1626000 -16.4575 -33.6223 2.16418 -33.6223 2.81429 -2.63992 2.16417 -2.63993 12.5854 GPRESSAVG: 1626000 -16.4241 -33.9802 2.22959 -33.1526 2.93996 -2.66768 2.24938 -2.57688 12.5725 TIMING: 1626000 CPU: 4228.83, 0.00318891/step Wall: 4228.83, 0.00318891/step, 7.41777 hours remaining, 211.425781 MB of memory in use. ENERGY: 1626000 570.5491 1810.6941 1740.5765 94.1902 -212754.4162 18509.9873 0.0000 0.0000 34340.7955 -155687.6235 297.8212 -190028.4190 -155595.3036 298.5851 40.9702 76.9517 561176.0448 -0.3526 -0.3039 PRESSURE: 1627000 101.244 -65.5448 121.336 -65.5462 -178.372 88.1655 121.336 88.1658 152.855 GPRESSURE: 1627000 128.634 -99.5727 46.0627 -14.8808 -117.273 46.3033 135.279 68.6585 169.804 PRESSAVG: 1627000 -9.24892 -2.66351 -14.4857 -2.66346 2.94043 19.8663 -14.4858 19.8663 13.7719 GPRESSAVG: 1627000 -9.30947 -2.74285 -14.5926 -2.9786 2.72116 20.0431 -14.7089 19.9077 13.8494 TIMING: 1627000 CPU: 4231.39, 0.0025629/step Wall: 4231.39, 0.0025629/step, 5.96088 hours remaining, 211.425781 MB of memory in use. ENERGY: 1627000 608.3172 1832.0877 1744.9656 106.7335 -212420.7415 18346.5300 0.0000 0.0000 34348.3462 -155433.7612 297.8867 -189782.1074 -155336.0728 298.5569 25.2427 60.3886 562677.3951 2.4878 2.4204 PRESSURE: 1628000 -1.62047 87.3041 -81.915 87.304 -61.2597 112.369 -81.9164 112.368 -2.33202 GPRESSURE: 1628000 -17.6632 133.652 -48.3947 46.2556 4.82606 74.1308 -108.4 140.642 45.4977 PRESSAVG: 1628000 8.13006 -1.90222 -0.256196 -1.9022 -26.4359 8.08899 -0.25618 8.08898 6.71857 GPRESSAVG: 1628000 7.97555 -1.68639 0.159005 -2.29232 -26.418 7.90289 0.00143277 8.33278 6.97041 TIMING: 1628000 CPU: 4233.96, 0.00256696/step Wall: 4233.96, 0.00256696/step, 5.9696 hours remaining, 211.425781 MB of memory in use. ENERGY: 1628000 601.5038 1811.8627 1743.6370 101.1290 -212579.2271 18401.7615 0.0000 0.0000 34433.1058 -155486.2274 298.6217 -189919.3332 -155394.2852 298.9889 -21.7374 10.8869 563302.7313 -3.8624 -3.8240 LDB: ============= START OF LOAD BALANCING ============== 4237.99 LDB: ============== END OF LOAD BALANCING =============== 4237.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4238 LDB: ============= START OF LOAD BALANCING ============== 4238.25 LDB: Largest compute 5795 load 0.021990 is 18.5% of average load 0.119067 LDB: Average compute 0.001344 is 1.1% of average load 0.119067 LDB: TIME 4238.26 LOAD: AVG 0.119067 MAX 0.162905 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.258 MB LDB: TIME 4238.26 LOAD: AVG 0.119067 MAX 0.162905 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.332 MB LDB: TIME 4238.26 LOAD: AVG 0.119067 MAX 0.162905 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.332 MB LDB: ============== END OF LOAD BALANCING =============== 4238.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4238.26 PRESSURE: 1629000 0.505089 248.834 -65.674 248.833 -5.1036 144.562 -65.6741 144.562 -115.809 GPRESSURE: 1629000 17.5797 265.767 -35.5945 212.212 20.1302 114.303 -22.6183 147.819 -70.1935 PRESSAVG: 1629000 15.6749 11.141 10.0682 11.141 6.90771 21.6192 10.0682 21.6192 10.5373 GPRESSAVG: 1629000 15.892 10.7131 9.94788 11.2934 7.04734 21.6762 9.89051 21.2584 10.1767 TIMING: 1629000 CPU: 4236.54, 0.00258059/step Wall: 4236.54, 0.00258059/step, 6.00058 hours remaining, 211.554688 MB of memory in use. ENERGY: 1629000 577.3443 1762.2525 1715.4900 97.7282 -211840.1306 18016.0319 0.0000 0.0000 34542.5670 -155128.7167 299.5711 -189671.2837 -155030.8513 299.2224 -40.1358 -10.8279 562561.4374 11.0400 11.0387 WRITING COORDINATES TO DCD FILE MD.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: 1630000 -75.3709 -41.3723 -168.959 -41.3721 199.462 128.618 -168.959 128.619 388.863 GPRESSURE: 1630000 -35.5182 -125.222 -163.498 85.4724 267.879 69.6955 -137.384 149.28 390.813 PRESSAVG: 1630000 -4.3906 -19.0411 22.4582 -19.0411 18.5884 -5.75434 22.4582 -5.75434 -20.4752 GPRESSAVG: 1630000 -4.36098 -18.5321 22.0205 -18.9739 18.6101 -5.93725 22.6868 -5.66151 -20.6181 TIMING: 1630000 CPU: 4239.26, 0.00272187/step Wall: 4239.26, 0.00272187/step, 6.32834 hours remaining, 211.753906 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: 1630000 608.8941 1793.3956 1743.9448 106.2440 -212365.3546 18469.7127 0.0000 0.0000 34691.7218 -154951.4416 300.8646 -189643.1634 -154862.7790 300.1637 170.9846 207.7246 562878.9878 -2.0925 -2.1230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1630000 PRESSURE: 1631000 -4.09535 -231.162 150.263 -231.162 92.9598 -87.9408 150.263 -87.94 239.844 GPRESSURE: 1631000 36.858 -262.203 136.495 -155.991 101.322 -89.3252 228.165 -101.8 278.736 PRESSAVG: 1631000 -17.4095 6.96716 7.0539 6.96717 6.60621 1.65143 7.05391 1.65146 2.88986 GPRESSAVG: 1631000 -17.4985 6.31622 7.4472 7.28665 6.46269 1.84775 6.81563 1.8227 3.25939 TIMING: 1631000 CPU: 4241.84, 0.00257708/step Wall: 4241.84, 0.00257708/step, 5.991 hours remaining, 211.753906 MB of memory in use. ENERGY: 1631000 584.5925 1737.1421 1722.9798 100.2011 -212297.0367 18467.5447 0.0000 0.0000 34449.6679 -155234.9086 298.7654 -189684.5764 -155142.5175 299.7560 109.5695 138.9722 561814.6786 -2.6378 -2.5921 PRESSURE: 1632000 46.9045 93.8525 5.06345 93.8522 73.7109 -56.1597 5.06313 -56.1593 111.778 GPRESSURE: 1632000 103.492 52.3866 -83.2672 222.23 105.638 -4.22237 16.4679 -65.5109 124.258 PRESSAVG: 1632000 -24.2077 -23.7448 37.5105 -23.7448 2.90912 -2.35031 37.5104 -2.35027 31.9469 GPRESSAVG: 1632000 -24.2339 -23.1887 37.2847 -24.5054 2.92334 -2.00762 37.7168 -2.63083 31.9672 TIMING: 1632000 CPU: 4244.4, 0.00255934/step Wall: 4244.4, 0.00255934/step, 5.94905 hours remaining, 211.753906 MB of memory in use. ENERGY: 1632000 566.8265 1834.4459 1712.5230 112.3489 -212662.4126 18481.0848 0.0000 0.0000 34775.6787 -155179.5049 301.5927 -189955.1835 -155083.4088 299.6926 77.4644 111.1291 561811.1398 3.5494 3.5522 LDB: ============= START OF LOAD BALANCING ============== 4248.44 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4248.44 LDB: =============== DONE WITH MIGRATION ================ 4248.44 LDB: ============= START OF LOAD BALANCING ============== 4248.7 LDB: Largest compute 5795 load 0.020944 is 17.6% of average load 0.119042 LDB: Average compute 0.001346 is 1.1% of average load 0.119042 LDB: TIME 4248.7 LOAD: AVG 0.119042 MAX 0.164308 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 4248.7 LOAD: AVG 0.119042 MAX 0.164308 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: TIME 4248.7 LOAD: AVG 0.119042 MAX 0.164308 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4248.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4248.71 PRESSURE: 1633000 150.056 29.9743 67.9569 29.9752 -36.6956 -136.925 67.9555 -136.923 82.7219 GPRESSURE: 1633000 186.159 -28.7935 -21.6627 10.4254 4.86928 -112.972 154.723 -156.647 106.238 PRESSAVG: 1633000 -24.662 3.89312 5.79585 3.89314 -6.68171 6.90613 5.79583 6.90607 30.609 GPRESSAVG: 1633000 -24.7523 3.90931 5.65519 4.25686 -6.28605 6.46053 6.20564 7.13967 30.5467 TIMING: 1633000 CPU: 4246.98, 0.00258727/step Wall: 4246.98, 0.00258727/step, 6.01325 hours remaining, 211.226562 MB of memory in use. ENERGY: 1633000 631.0089 1852.0403 1767.9073 99.0298 -212343.0525 18401.1683 0.0000 0.0000 34516.5360 -155075.3618 299.3453 -189591.8979 -154987.0241 299.9032 65.3608 99.0888 561870.0634 -0.2449 -0.1639 PRESSURE: 1634000 -313.866 153.074 88.8127 153.074 -61.4699 -177.118 88.8134 -177.12 -205.624 GPRESSURE: 1634000 -286.065 115.949 98.9413 204.531 -38.9585 -220.147 52.2044 -86.1478 -175.313 PRESSAVG: 1634000 0.803322 -8.16707 14.7119 -8.16708 6.36177 -27.4268 14.7119 -27.4268 11.6238 GPRESSAVG: 1634000 0.882885 -8.32205 14.8557 -7.5787 6.23482 -27.0271 14.3658 -27.6382 11.518 TIMING: 1634000 CPU: 4249.55, 0.00256749/step Wall: 4249.55, 0.00256749/step, 5.96657 hours remaining, 211.226562 MB of memory in use. ENERGY: 1634000 597.0577 1769.0507 1726.2305 86.7598 -212079.4799 18101.1211 0.0000 0.0000 34473.4389 -155325.8211 298.9715 -189799.2600 -155234.0437 299.8283 -193.6535 -166.7790 562869.3736 6.2630 6.2119 PRESSURE: 1635000 114.819 137.866 2.00895 137.867 -63.7196 172.736 2.0089 172.736 272.789 GPRESSURE: 1635000 152.791 117.226 21.4362 49.2964 -2.11244 200.946 -97.3856 150.016 269.186 PRESSAVG: 1635000 33.9073 7.09187 10.1172 7.09188 16.1426 21.3439 10.1172 21.3439 -33.477 GPRESSAVG: 1635000 34.0911 7.04304 10.5117 6.49603 16.1974 20.9709 9.63946 21.6445 -33.4703 TIMING: 1635000 CPU: 4252.11, 0.00256314/step Wall: 4252.11, 0.00256314/step, 5.95574 hours remaining, 211.226562 MB of memory in use. ENERGY: 1635000 582.7873 1741.7627 1746.4269 98.6433 -212193.8120 18303.1188 0.0000 0.0000 34812.6486 -154908.4243 301.9133 -189721.0729 -154813.6037 299.8812 107.9629 139.9547 563131.4269 5.5243 5.6061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1635000 WRITING COORDINATES TO DCD FILE MD.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: 1636000 4.02441 14.354 -82.1917 14.3528 19.1757 16.5546 -82.1917 16.555 236.372 GPRESSURE: 1636000 33.0848 85.0121 -96.5771 -109.8 40.4127 -11.8964 -48.1406 60.8855 281.234 PRESSAVG: 1636000 5.46712 -1.53172 1.91673 -1.5317 -10.5433 4.29508 1.91672 4.29507 29.987 GPRESSAVG: 1636000 5.29176 -1.19245 2.04354 -1.5197 -10.7859 4.80722 2.5337 4.09793 30.2674 TIMING: 1636000 CPU: 4254.71, 0.00259224/step Wall: 4254.71, 0.00259224/step, 6.02263 hours remaining, 211.226562 MB of memory in use. ENERGY: 1636000 617.9805 1862.6292 1735.7476 94.0755 -212322.0596 18446.0381 0.0000 0.0000 34745.8022 -154819.7864 301.3336 -189565.5886 -154729.8515 300.6570 86.5241 118.2440 562293.3748 8.3036 8.2577 LDB: ============= START OF LOAD BALANCING ============== 4258.74 LDB: ============== END OF LOAD BALANCING =============== 4258.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4258.74 LDB: ============= START OF LOAD BALANCING ============== 4259 LDB: Largest compute 5795 load 0.021878 is 18.4% of average load 0.119086 LDB: Average compute 0.001334 is 1.1% of average load 0.119086 LDB: TIME 4259 LOAD: AVG 0.119086 MAX 0.162393 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 4259 LOAD: AVG 0.119086 MAX 0.162393 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 4259 LOAD: AVG 0.119086 MAX 0.162393 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4259 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4259.01 PRESSURE: 1637000 23.97 93.5334 53.6267 93.5345 44.9354 52.3626 53.6265 52.3628 -176.175 GPRESSURE: 1637000 57.1634 -13.4367 -14.1099 104.923 47.3997 45.2817 99.2822 -17.1128 -115.124 PRESSAVG: 1637000 8.28454 41.766 6.1524 41.766 -6.51394 -12.2124 6.1524 -12.2124 4.51464 GPRESSAVG: 1637000 8.23424 41.6396 6.19373 41.5322 -6.30518 -12.3892 5.70266 -12.4235 4.45233 TIMING: 1637000 CPU: 4257.28, 0.00257386/step Wall: 4257.28, 0.00257386/step, 5.97923 hours remaining, 211.152344 MB of memory in use. ENERGY: 1637000 625.3324 1794.1179 1744.3113 100.6950 -212274.7600 18315.6069 0.0000 0.0000 34850.3687 -154844.3279 302.2405 -189694.6966 -154751.5279 300.4413 -35.7565 -3.5202 563591.9184 2.0951 2.1271 PRESSURE: 1638000 -36.2787 21.0549 47.0672 21.0544 61.1616 -201.924 47.0681 -201.923 187.414 GPRESSURE: 1638000 22.246 -49.3097 80.7279 60.2124 82.1569 -79.4861 48.6765 -234.185 207.58 PRESSAVG: 1638000 5.22559 14.4964 27.3112 14.4964 26.714 40.9692 27.3112 40.9692 -21.7674 GPRESSAVG: 1638000 4.96511 14.8867 27.0354 14.542 26.7319 40.5506 27.8552 41.4661 -21.4799 TIMING: 1638000 CPU: 4259.84, 0.00255847/step Wall: 4259.84, 0.00255847/step, 5.94275 hours remaining, 211.355469 MB of memory in use. ENERGY: 1638000 601.5745 1760.5821 1746.8942 108.9713 -211942.0668 18193.5293 0.0000 0.0000 34628.0577 -154902.4577 300.3125 -189530.5155 -154806.0888 300.5856 70.7656 103.9943 561595.4498 3.3907 3.4057 PRESSURE: 1639000 -233.603 95.76 154.067 95.7604 -325.565 -50.1465 154.068 -50.1453 -35.4945 GPRESSURE: 1639000 -215.745 127.486 146.818 53.7747 -311.428 -37.9617 211.776 -97.3492 17.2317 PRESSAVG: 1639000 44.4549 3.55702 -24.537 3.557 -20.8654 -3.54754 -24.5369 -3.54754 -5.0113 GPRESSAVG: 1639000 44.4108 3.53753 -24.9125 3.78467 -20.7045 -3.50409 -24.2962 -3.48084 -5.18304 TIMING: 1639000 CPU: 4262.4, 0.00256009/step Wall: 4262.4, 0.00256009/step, 5.9458 hours remaining, 211.355469 MB of memory in use. ENERGY: 1639000 607.2858 1781.4829 1742.1838 91.9144 -212131.6038 17828.8127 0.0000 0.0000 34628.7345 -155451.1897 300.3183 -190079.9242 -155358.3795 300.1770 -198.2210 -169.9803 560359.8270 6.1927 6.1744 PRESSURE: 1640000 180.979 87.1964 -68.2579 87.1969 -5.05755 20.5321 -68.258 20.5322 180.076 GPRESSURE: 1640000 213.941 54.5856 -21.1216 49.6529 64.8121 -8.05702 -63.1037 21.6186 175.619 PRESSAVG: 1640000 7.31949 -15.7718 22.3875 -15.7717 0.120641 19.1234 22.3875 19.1233 -6.31581 GPRESSAVG: 1640000 7.29227 -16.2044 22.5802 -15.9117 0.108957 19.4403 21.8625 18.7486 -6.4611 TIMING: 1640000 CPU: 4264.96, 0.0025635/step Wall: 4264.96, 0.0025635/step, 5.95303 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: 1640000 614.2599 1802.6267 1725.4752 97.9471 -212656.3648 18428.9419 0.0000 0.0000 34394.3274 -155592.7867 298.2854 -189987.1141 -155499.6349 299.2117 118.6656 151.4575 559318.6445 0.3748 0.3134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1640000 WRITING COORDINATES TO DCD FILE MD.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 ============== 4269.02 LDB: ============== END OF LOAD BALANCING =============== 4269.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4269.02 LDB: ============= START OF LOAD BALANCING ============== 4269.28 LDB: Largest compute 5795 load 0.023010 is 19.3% of average load 0.119047 LDB: Average compute 0.001343 is 1.1% of average load 0.119047 LDB: TIME 4269.28 LOAD: AVG 0.119047 MAX 0.166592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.516 MB LDB: TIME 4269.28 LOAD: AVG 0.119047 MAX 0.166592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: TIME 4269.28 LOAD: AVG 0.119047 MAX 0.166592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: ============== END OF LOAD BALANCING =============== 4269.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4269.29 PRESSURE: 1641000 -240.171 128.618 -126.517 128.618 -22.7266 -42.197 -126.517 -42.197 -295.183 GPRESSURE: 1641000 -231.755 154.423 -167.964 118.425 40.2867 -20.3713 -106.361 -32.2297 -270.509 PRESSAVG: 1641000 -0.809596 -25.4062 -5.86776 -25.4062 18.385 -16.7331 -5.86777 -16.7331 4.78521 GPRESSAVG: 1641000 -0.891646 -24.9392 -5.59576 -25.491 18.3284 -16.904 -5.81227 -16.6373 5.07097 TIMING: 1641000 CPU: 4267.56, 0.00259483/step Wall: 4267.56, 0.00259483/step, 6.02505 hours remaining, 210.316406 MB of memory in use. ENERGY: 1641000 610.0752 1804.5551 1745.0057 108.1429 -212245.6298 17892.2911 0.0000 0.0000 34520.5220 -155565.0376 299.3799 -190085.5597 -155477.3048 298.7689 -186.0269 -153.9925 560939.0450 7.4536 7.5026 PRESSURE: 1642000 -219.042 13.2018 -32.5805 13.2027 -110.565 -110.519 -32.58 -110.519 -192.946 GPRESSURE: 1642000 -249.018 92.035 -69.4456 -33.8417 -46.0426 -126.126 -4.48429 -122.673 -126.852 PRESSAVG: 1642000 -22.1394 -5.34603 -36.9128 -5.34599 18.5206 -9.9683 -36.9127 -9.9683 3.73409 GPRESSAVG: 1642000 -22.101 -5.70891 -36.9428 -5.10543 18.746 -9.95617 -36.8307 -9.88345 3.44412 TIMING: 1642000 CPU: 4270.12, 0.00256045/step Wall: 4270.12, 0.00256045/step, 5.9445 hours remaining, 210.316406 MB of memory in use. ENERGY: 1642000 631.7371 1775.3147 1732.0780 102.9512 -212380.4923 18075.1299 0.0000 0.0000 34062.6240 -156000.6575 295.4087 -190063.2815 -155906.8407 297.9053 -174.1844 -140.6377 561377.1603 0.0384 0.0297 PRESSURE: 1643000 -17.7401 -29.9991 89.614 -29.9987 -21.4551 170.756 89.6135 170.756 65.6028 GPRESSURE: 1643000 -9.90564 -27.1487 112.862 -44.5985 37.511 169.368 94.9602 62.8831 105.068 PRESSAVG: 1643000 -18.8849 -6.86618 -11.9421 -6.86618 20.0605 11.7355 -11.9422 11.7355 2.01795 GPRESSAVG: 1643000 -19.0341 -6.86728 -11.8936 -7.13733 19.8556 11.4557 -12.1279 11.9348 2.15813 TIMING: 1643000 CPU: 4272.68, 0.00255936/step Wall: 4272.68, 0.00255936/step, 5.94127 hours remaining, 210.316406 MB of memory in use. ENERGY: 1643000 618.3718 1746.5721 1751.7295 108.3495 -212459.2213 18299.5983 0.0000 0.0000 34198.5623 -155736.0378 296.5877 -189934.6001 -155643.5585 297.7323 8.8025 44.2243 561436.4571 1.0645 0.9932 PRESSURE: 1644000 -70.0968 57.3816 -195.905 57.3823 -305.452 -113.503 -195.904 -113.504 19.3248 GPRESSURE: 1644000 -20.4806 -0.138844 -176.544 103.791 -217.734 -117.553 -155.995 -116.072 -10.625 PRESSAVG: 1644000 -16.4826 9.71441 17.258 9.71433 48.1348 -17.1715 17.258 -17.1715 -4.58269 GPRESSAVG: 1644000 -16.3706 9.17595 16.9982 10.0111 48.0018 -17.0697 17.092 -17.3442 -4.46927 TIMING: 1644000 CPU: 4275.24, 0.00256286/step Wall: 4275.24, 0.00256286/step, 5.94868 hours remaining, 210.316406 MB of memory in use. ENERGY: 1644000 628.6023 1724.3774 1729.9422 107.2076 -212364.8250 18090.1997 0.0000 0.0000 34392.1791 -155692.3167 298.2668 -190084.4958 -155593.8361 297.9643 -118.7414 -82.9466 561203.3671 9.0232 9.0540 LDB: ============= START OF LOAD BALANCING ============== 4279.27 LDB: ============== END OF LOAD BALANCING =============== 4279.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4279.28 LDB: ============= START OF LOAD BALANCING ============== 4279.53 LDB: Largest compute 5795 load 0.022963 is 19.3% of average load 0.119071 LDB: Average compute 0.001334 is 1.1% of average load 0.119071 LDB: TIME 4279.54 LOAD: AVG 0.119071 MAX 0.165243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 4279.54 LOAD: AVG 0.119071 MAX 0.165243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 4279.54 LOAD: AVG 0.119071 MAX 0.165243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: ============== END OF LOAD BALANCING =============== 4279.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4279.54 PRESSURE: 1645000 -125.964 -77.4638 -6.03039 -77.4639 -97.3009 -135.677 -6.03052 -135.678 51.0279 GPRESSURE: 1645000 -82.8519 -26.8718 55.2846 -108.158 -57.9753 -94.9992 -10.3342 -132.071 76.9989 PRESSAVG: 1645000 26.3921 -29.9609 -12.4058 -29.9609 -0.805914 -13.8103 -12.4058 -13.8103 -17.0212 GPRESSAVG: 1645000 26.4514 -29.2775 -12.7395 -30.3086 -0.811774 -13.6492 -11.9991 -13.8584 -16.9062 TIMING: 1645000 CPU: 4277.82, 0.00258154/step Wall: 4277.82, 0.00258154/step, 5.99133 hours remaining, 211.855469 MB of memory in use. ENERGY: 1645000 639.4908 1776.2037 1731.8065 117.4200 -212742.5587 18370.1697 0.0000 0.0000 34394.8140 -155712.6540 298.2897 -190107.4680 -155619.8033 298.2390 -57.4123 -21.2761 562286.9281 2.8550 2.9112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1645000 WRITING COORDINATES TO DCD FILE MD.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 -138.724 -8.05591 178.087 -8.05569 -367.421 -67.0037 178.087 -67.0043 -193.296 GPRESSURE: 1646000 -161.689 18.2611 160.191 -54.4295 -284.112 -94.7613 140.313 -42.0893 -162.721 PRESSAVG: 1646000 -19.4204 28.5359 2.37739 28.5359 -4.48805 -2.59523 2.37739 -2.59519 28.8844 GPRESSAVG: 1646000 -19.7181 27.4671 2.90093 28.8474 -4.0789 -2.32289 2.15897 -2.49402 28.9485 TIMING: 1646000 CPU: 4280.45, 0.0026246/step Wall: 4280.45, 0.0026246/step, 6.09052 hours remaining, 212.054688 MB of memory in use. ENERGY: 1646000 592.9591 1775.0972 1750.0922 101.5341 -212235.4038 17960.2983 0.0000 0.0000 34562.2900 -155493.1329 299.7421 -190055.4229 -155407.5943 298.0095 -233.1469 -202.8406 563382.7642 1.6587 1.7172 PRESSURE: 1647000 -127.344 52.8735 -51.5919 52.8731 3.66807 71.4807 -51.592 71.4802 -41.3093 GPRESSURE: 1647000 -44.3794 73.8664 -73.6041 80.3388 -3.25361 78.059 -66.4375 105.243 -34.1127 PRESSAVG: 1647000 -30.6026 23.8056 21.2518 23.8056 51.3375 5.01151 21.2518 5.01145 -14.9722 GPRESSAVG: 1647000 -30.696 24.6127 20.8175 23.3468 51.1736 4.46183 21.0286 5.14365 -14.7677 TIMING: 1647000 CPU: 4283.01, 0.0025587/step Wall: 4283.01, 0.0025587/step, 5.9369 hours remaining, 212.054688 MB of memory in use. ENERGY: 1647000 592.2356 1752.4310 1738.0014 97.3427 -212311.5392 18136.4607 0.0000 0.0000 34464.0729 -155530.9949 298.8903 -189995.0678 -155438.5088 298.4128 -54.9949 -27.2486 562197.7937 1.9209 1.9033 PRESSURE: 1648000 -145.165 -132.07 -120.195 -132.071 40.5752 -6.1796 -120.194 -6.18108 159.183 GPRESSURE: 1648000 -87.8511 -65.159 -67.2164 -134.692 68.3791 16.3982 -122.839 -22.1519 164.384 PRESSAVG: 1648000 -7.59844 -12.1169 29.4277 -12.1169 -0.964886 -12.3639 29.4277 -12.3639 -15.5925 GPRESSAVG: 1648000 -7.36625 -12.3908 29.4223 -11.7645 -0.791678 -12.1807 29.8292 -12.1728 -15.7598 TIMING: 1648000 CPU: 4285.56, 0.00255701/step Wall: 4285.56, 0.00255701/step, 5.93227 hours remaining, 212.054688 MB of memory in use. ENERGY: 1648000 655.1149 1748.9893 1730.7614 101.5877 -212455.3405 18331.1773 0.0000 0.0000 34205.0251 -155682.6848 296.6437 -189887.7099 -155596.7569 298.2012 18.1976 48.3040 560575.3182 -8.0520 -7.9726 LDB: ============= START OF LOAD BALANCING ============== 4289.6 LDB: ============== END OF LOAD BALANCING =============== 4289.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4289.6 LDB: ============= START OF LOAD BALANCING ============== 4289.86 LDB: Largest compute 5795 load 0.022366 is 18.8% of average load 0.118997 LDB: Average compute 0.001327 is 1.1% of average load 0.118997 LDB: TIME 4289.86 LOAD: AVG 0.118997 MAX 0.164431 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.336 MB LDB: TIME 4289.86 LOAD: AVG 0.118997 MAX 0.164431 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.406 MB LDB: TIME 4289.86 LOAD: AVG 0.118997 MAX 0.164431 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.406 MB LDB: ============== END OF LOAD BALANCING =============== 4289.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4289.87 PRESSURE: 1649000 -109.794 59.6799 5.04898 59.6806 -1.97476 -55.9778 5.04861 -55.9769 -267.6 GPRESSURE: 1649000 -102.358 63.1428 44.5247 -37.1202 71.3012 -106.785 -59.5817 -71.683 -244.651 PRESSAVG: 1649000 -30.1256 0.92435 -0.415704 0.924354 19.6709 8.80492 -0.41569 8.80491 14.6248 GPRESSAVG: 1649000 -29.9948 0.376387 -0.402664 0.991701 19.4364 8.85636 -0.20474 8.74944 14.6777 TIMING: 1649000 CPU: 4288.13, 0.00257228/step Wall: 4288.13, 0.00257228/step, 5.96698 hours remaining, 211.085938 MB of memory in use. ENERGY: 1649000 617.8659 1747.4830 1764.8661 107.9979 -212125.5817 17985.3694 0.0000 0.0000 34446.4579 -155455.5416 298.7375 -189901.9994 -155370.1054 298.6901 -126.4563 -91.9028 561747.3549 1.3900 1.3731 WRITING VELOCITIES TO RESTART FILE AT STEP 1650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1650000 -144.876 -123.305 -15.8878 -123.305 -137.241 165.804 -15.8874 165.805 164.482 GPRESSURE: 1650000 -111.788 -50.6573 -67.6151 -125.119 -103.132 150.296 -37.3503 184.793 209.562 PRESSAVG: 1650000 -29.9756 22.9711 35.8154 22.9711 22.8883 16.6317 35.8154 16.6316 9.37974 GPRESSAVG: 1650000 -30.0503 23.3615 35.7525 22.9984 22.9712 16.8601 35.1566 16.2294 9.14015 TIMING: 1650000 CPU: 4290.7, 0.00256934/step Wall: 4290.7, 0.00256934/step, 5.95944 hours remaining, 211.285156 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: 1650000 609.2661 1722.5327 1724.4943 98.8075 -212352.6399 18367.4325 0.0000 0.0000 34779.6045 -155050.5023 301.6268 -189830.1068 -154949.6421 299.3100 -39.2120 -1.7857 563199.0244 0.7642 0.6870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1650000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1650000 WRITING COORDINATES TO RESTART FILE AT STEP 1650000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1651000 10.6536 117.888 -100.409 117.888 10.5443 120.168 -100.41 120.168 -33.8715 GPRESSURE: 1651000 68.9758 145.63 -124.38 112.335 -2.22353 222.907 -87.1406 130.633 26.7817 PRESSAVG: 1651000 13.487 4.88881 -23.1324 4.88883 20.6509 3.87406 -23.1324 3.87407 -19.0266 GPRESSAVG: 1651000 13.2061 5.52313 -23.0448 4.36595 20.4595 3.64892 -23.0541 4.18967 -18.8493 TIMING: 1651000 CPU: 4293.29, 0.00258629/step Wall: 4293.29, 0.00258629/step, 5.99803 hours remaining, 211.285156 MB of memory in use. ENERGY: 1651000 585.3367 1764.0211 1750.9167 98.0738 -212397.6223 18277.1676 0.0000 0.0000 34657.7061 -155264.4003 300.5696 -189922.1064 -155172.4560 299.8322 -4.2245 31.1780 561103.7406 5.0371 4.9388 PRESSURE: 1652000 28.2712 -91.7355 30.826 -91.7366 257.168 -184.993 30.8259 -184.992 11.4359 GPRESSURE: 1652000 76.9752 -164.422 -22.7468 -56.4778 246.481 -142.423 14.4665 -155.58 74.5724 PRESSAVG: 1652000 5.64004 4.02098 7.97578 4.02105 -11.8662 -31.2599 7.97579 -31.2598 6.52214 GPRESSAVG: 1652000 5.86106 3.42503 8.09228 4.40084 -12.1259 -31.306 8.13322 -31.2689 6.42578 TIMING: 1652000 CPU: 4295.85, 0.00256238/step Wall: 4295.85, 0.00256238/step, 5.94187 hours remaining, 211.285156 MB of memory in use. ENERGY: 1652000 604.7178 1768.6277 1755.7708 107.7825 -212336.5323 18509.5992 0.0000 0.0000 34456.4321 -155133.6023 298.8240 -189590.0344 -155036.1524 299.7014 98.9582 132.6762 562579.0032 0.0987 0.0536 LDB: ============= START OF LOAD BALANCING ============== 4299.89 LDB: ============== END OF LOAD BALANCING =============== 4299.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4299.89 LDB: ============= START OF LOAD BALANCING ============== 4300.14 LDB: Largest compute 5795 load 0.022376 is 18.8% of average load 0.119077 LDB: Average compute 0.001328 is 1.1% of average load 0.119077 LDB: TIME 4300.15 LOAD: AVG 0.119077 MAX 0.165416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 4300.15 LOAD: AVG 0.119077 MAX 0.165416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 4300.15 LOAD: AVG 0.119077 MAX 0.165416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: ============== END OF LOAD BALANCING =============== 4300.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4300.15 PRESSURE: 1653000 22.2254 33.218 -4.33854 33.2184 -173.256 -68.6709 -4.33822 -68.6715 137.944 GPRESSURE: 1653000 34.3586 41.5728 -5.22345 -24.3565 -81.683 -71.3971 -34.9354 -129.887 131.722 PRESSAVG: 1653000 39.0502 -2.12645 14.1745 -2.1265 -52.524 -16.0853 14.1745 -16.0853 12.1372 GPRESSAVG: 1653000 38.9189 -2.24332 13.9228 -2.3279 -52.4265 -15.6761 14.4518 -16.4837 12.0567 TIMING: 1653000 CPU: 4298.43, 0.00257459/step Wall: 4298.43, 0.00257459/step, 5.96948 hours remaining, 210.714844 MB of memory in use. ENERGY: 1653000 634.5989 1759.8081 1730.2054 99.2927 -212604.9722 18476.8636 0.0000 0.0000 34260.0450 -155644.1585 297.1209 -189904.2035 -155551.8180 299.2543 -4.3623 28.1326 561912.6335 -0.4456 -0.4836 PRESSURE: 1654000 97.2953 -18.6736 -4.44224 -18.672 -26.5337 24.324 -4.44157 24.3248 -46.8789 GPRESSURE: 1654000 136.481 98.6788 57.0476 18.9611 18.6031 50.0953 -31.503 -36.9926 -42.7451 PRESSAVG: 1654000 -4.38546 19.7499 12.7367 19.7499 21.071 -17.3671 12.7367 -17.3671 -13.4858 GPRESSAVG: 1654000 -4.3789 19.5113 12.5902 19.8772 20.9264 -17.5177 12.2456 -17.3118 -13.1012 TIMING: 1654000 CPU: 4300.99, 0.00256314/step Wall: 4300.99, 0.00256314/step, 5.9422 hours remaining, 210.917969 MB of memory in use. ENERGY: 1654000 605.5111 1740.4329 1722.2246 103.7325 -212439.9086 18243.7090 0.0000 0.0000 34243.5504 -155780.7481 296.9778 -190024.2985 -155683.8745 298.2990 7.9609 37.4465 560315.4196 1.0666 1.1488 PRESSURE: 1655000 36.4272 140.437 -182.428 140.438 -126.367 150.058 -182.428 150.059 162.205 GPRESSURE: 1655000 102.824 166.325 -260.957 135.219 -145.2 98.124 -118.849 178.411 208.429 PRESSAVG: 1655000 -12.802 29.4972 1.87928 29.4972 -6.44926 -0.518508 1.87929 -0.518476 22.7832 GPRESSAVG: 1655000 -12.7184 29.5392 1.66963 29.5209 -6.19568 -1.05203 2.66163 -0.301242 22.5857 TIMING: 1655000 CPU: 4303.55, 0.00256384/step Wall: 4303.55, 0.00256384/step, 5.94314 hours remaining, 210.917969 MB of memory in use. ENERGY: 1655000 615.8999 1807.3762 1738.0972 99.5969 -212797.9009 18437.9069 0.0000 0.0000 34421.5770 -155677.4468 298.5218 -190099.0237 -155593.8589 298.2782 24.0886 55.3509 560821.0102 1.1773 1.2239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1655000 WRITING COORDINATES TO DCD FILE MD.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 207.598 -72.2657 63.3647 -72.2671 27.027 25.5158 63.3644 25.5141 40.8361 GPRESSURE: 1656000 165.788 -100.612 92.772 -67.6722 133.477 -25.7967 12.185 45.9509 75.2749 PRESSAVG: 1656000 3.03047 -1.45316 -5.35594 -1.45316 6.22637 -4.62502 -5.35593 -4.62504 -10.162 GPRESSAVG: 1656000 3.03364 -1.44949 -4.65071 -1.82815 6.09374 -4.24366 -5.8191 -5.39162 -10.0704 TIMING: 1656000 CPU: 4306.14, 0.0025828/step Wall: 4306.14, 0.0025828/step, 5.98635 hours remaining, 210.917969 MB of memory in use. ENERGY: 1656000 597.3438 1772.6687 1726.7625 95.4950 -212579.0080 18460.5623 0.0000 0.0000 34489.6086 -155436.5671 299.1118 -189926.1757 -155345.5796 298.7697 91.8203 124.8467 562410.1384 -0.3017 -0.3143 LDB: ============= START OF LOAD BALANCING ============== 4310.17 LDB: ============== END OF LOAD BALANCING =============== 4310.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4310.17 LDB: ============= START OF LOAD BALANCING ============== 4310.43 LDB: Largest compute 5795 load 0.021534 is 18.1% of average load 0.119114 LDB: Average compute 0.001336 is 1.1% of average load 0.119114 LDB: TIME 4310.44 LOAD: AVG 0.119114 MAX 0.167753 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 4310.44 LOAD: AVG 0.119114 MAX 0.167753 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 4310.44 LOAD: AVG 0.119114 MAX 0.167753 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: ============== END OF LOAD BALANCING =============== 4310.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4310.44 PRESSURE: 1657000 60.6011 -140.115 -73.1051 -140.115 5.77187 -211.716 -73.1047 -211.717 -53.2981 GPRESSURE: 1657000 137.607 -94.7133 -78.2841 -173.065 19.4541 -159.357 -88.681 -264.543 -43.4399 PRESSAVG: 1657000 19.2491 -10.728 -15.9847 -10.728 27.1063 11.0798 -15.9848 11.0798 -36.881 GPRESSAVG: 1657000 19.2617 -10.9566 -16.5485 -10.6008 27.0338 11.3939 -16.047 11.1303 -36.8185 TIMING: 1657000 CPU: 4308.72, 0.00257988/step Wall: 4308.72, 0.00257988/step, 5.97888 hours remaining, 212.507812 MB of memory in use. ENERGY: 1657000 592.3229 1742.0639 1731.9530 99.3848 -211728.5868 17967.1523 0.0000 0.0000 34435.2986 -155160.4111 298.6408 -189595.7098 -155070.0333 299.6539 4.3583 37.8738 561477.5119 3.1581 3.1590 PRESSURE: 1658000 49.4042 89.2217 -149.508 89.2211 103.316 -40.4103 -149.509 -40.4118 -194.684 GPRESSURE: 1658000 101.33 69.6237 -148.207 180.093 122.644 -110.797 -113.217 15.2203 -164.263 PRESSAVG: 1658000 3.93448 -2.98596 7.56579 -2.98597 1.98023 8.52836 7.56581 8.52832 9.12381 GPRESSAVG: 1658000 3.9777 -3.00236 7.85194 -3.02083 1.77867 8.3268 8.18412 8.76425 9.31572 TIMING: 1658000 CPU: 4311.28, 0.00256111/step Wall: 4311.28, 0.00256111/step, 5.93467 hours remaining, 212.710938 MB of memory in use. ENERGY: 1658000 642.8156 1809.2087 1723.1104 83.0411 -212595.3306 18412.9584 0.0000 0.0000 34479.7169 -155444.4794 299.0260 -189924.1964 -155350.7697 299.4637 -13.9880 19.9038 560183.9293 5.0128 5.0240 PRESSURE: 1659000 -403.831 -180.126 120.894 -180.126 -62.5889 27.2731 120.893 27.2731 -128.967 GPRESSURE: 1659000 -309.948 -87.3813 148.457 -222.614 -65.3427 -20.5206 151.915 33.706 -107.619 PRESSAVG: 1659000 3.56339 30.4438 37.5977 30.4438 -14.3777 -13.2938 37.5977 -13.2938 16.4154 GPRESSAVG: 1659000 3.35491 30.5484 37.6976 30.504 -14.4024 -13.2203 36.5232 -12.9278 16.6829 TIMING: 1659000 CPU: 4313.84, 0.0025623/step Wall: 4313.84, 0.0025623/step, 5.9367 hours remaining, 212.710938 MB of memory in use. ENERGY: 1659000 601.6051 1779.4563 1736.5242 98.1546 -212132.4793 18200.5255 0.0000 0.0000 34525.8646 -155190.3490 299.4262 -189716.2135 -155097.2397 299.0441 -198.4621 -160.9699 564074.3311 1.8670 1.8785 PRESSURE: 1660000 -315.646 111.646 -157.598 111.646 -263.333 -63.0519 -157.598 -63.0526 82.043 GPRESSURE: 1660000 -283.9 37.6041 -171.637 106.653 -218.586 -16.4478 -83.2361 -93.1546 107.626 PRESSAVG: 1660000 15.231 33.4864 12.0055 33.4863 9.50839 -22.7153 12.0055 -22.7153 -27.0196 GPRESSAVG: 1660000 15.4186 33.0904 11.8036 33.532 9.79295 -22.5838 12.6975 -22.9923 -27.2351 TIMING: 1660000 CPU: 4316.4, 0.00256171/step Wall: 4316.4, 0.00256171/step, 5.93463 hours remaining, 212.710938 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: 1660000 603.2988 1746.2096 1716.5359 99.4866 -211726.8022 17949.9525 0.0000 0.0000 34437.9077 -155173.4112 298.6634 -189611.3189 -155080.1259 299.4824 -165.6453 -131.6201 562306.6324 -0.7601 -0.6745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1660000 WRITING VELOCITIES TO RESTART FILE AT STEP 1660000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1660000 WRITING COORDINATES TO RESTART FILE AT STEP 1660000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 4320.5 LDB: ============== END OF LOAD BALANCING =============== 4320.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4320.51 LDB: ============= START OF LOAD BALANCING ============== 4320.76 LDB: Largest compute 5795 load 0.021647 is 18.2% of average load 0.119034 LDB: Average compute 0.001341 is 1.1% of average load 0.119034 LDB: TIME 4320.77 LOAD: AVG 0.119034 MAX 0.165533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 4320.77 LOAD: AVG 0.119034 MAX 0.165533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 4320.77 LOAD: AVG 0.119034 MAX 0.165533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: ============== END OF LOAD BALANCING =============== 4320.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4320.77 PRESSURE: 1661000 -93.8125 18.6952 144.361 18.6953 -104.245 10.1115 144.361 10.114 14.0876 GPRESSURE: 1661000 -89.7122 -14.2996 184.221 29.6489 -30.7033 122.493 97.6597 -17.5683 42.2851 PRESSAVG: 1661000 23.5386 11.7734 -10.7509 11.7734 2.2642 6.70966 -10.7509 6.70965 -8.54256 GPRESSAVG: 1661000 23.2929 12.0874 -10.6112 11.7147 2.31639 7.0016 -11.0479 6.82983 -8.19612 TIMING: 1661000 CPU: 4319.05, 0.00264482/step Wall: 4319.05, 0.00264482/step, 6.12643 hours remaining, 210.511719 MB of memory in use. ENERGY: 1661000 617.1855 1854.2189 1746.3553 108.6116 -211997.5005 18063.9735 0.0000 0.0000 34356.1209 -155251.0347 297.9541 -189607.1557 -155165.9096 300.1078 -61.3234 -26.0435 562068.7361 5.7534 5.8044 PRESSURE: 1662000 -236.746 -124.182 137.431 -124.182 -105.426 29.7118 137.432 29.7104 -113.122 GPRESSURE: 1662000 -212.519 -127.697 84.5684 -110.015 -16.2841 29.7972 156.543 40.3746 -115.019 PRESSAVG: 1662000 -19.1974 -10.205 4.1828 -10.205 -17.1271 -23.8555 4.1828 -23.8555 3.1676 GPRESSAVG: 1662000 -19.2413 -10.3481 4.28682 -10.312 -17.0526 -24.4018 4.0068 -23.4545 3.3181 TIMING: 1662000 CPU: 4321.61, 0.00255968/step Wall: 4321.61, 0.00255968/step, 5.92851 hours remaining, 210.714844 MB of memory in use. ENERGY: 1662000 604.2577 1802.3180 1734.5211 109.4748 -212214.6010 18046.9459 0.0000 0.0000 34538.4018 -155378.6816 299.5349 -189917.0834 -155287.0617 299.9521 -151.7648 -114.6075 563346.3233 -11.0523 -10.9919 PRESSURE: 1663000 76.9863 28.595 31.9608 28.5955 45.6343 42.4441 31.9625 42.4453 -204.557 GPRESSURE: 1663000 122.709 -3.12211 -4.98967 74.2151 74.7111 -26.7874 25.8411 90.5502 -175.541 PRESSAVG: 1663000 -3.10904 -37.5584 13.4849 -37.5584 34.2603 -12.7926 13.4849 -12.7927 -20.7952 GPRESSAVG: 1663000 -2.87752 -37.1352 13.6267 -37.5203 33.9839 -12.3257 13.1828 -13.0973 -20.8209 TIMING: 1663000 CPU: 4324.17, 0.0025618/step Wall: 4324.17, 0.0025618/step, 5.9327 hours remaining, 210.714844 MB of memory in use. ENERGY: 1663000 600.7587 1820.4391 1753.5577 110.1782 -212652.8712 18343.0131 0.0000 0.0000 34404.0437 -155620.8806 298.3697 -190024.9244 -155525.5628 299.4251 -27.3120 7.2932 561719.2597 3.4520 3.4285 PRESSURE: 1664000 -73.1194 76.9225 -122.555 76.9232 -274.408 -91.792 -122.554 -91.7925 13.4003 GPRESSURE: 1664000 -55.474 88.7261 -117.193 74.7498 -233.896 -62.534 -140.676 -119.05 63.9744 PRESSAVG: 1664000 -16.3271 -27.38 -3.94334 -27.38 0.2224 -24.5167 -3.94331 -24.5167 17.4344 GPRESSAVG: 1664000 -16.3283 -27.7073 -4.21538 -27.3698 0.393196 -24.3219 -3.84084 -24.4695 17.2594 TIMING: 1664000 CPU: 4326.73, 0.00255964/step Wall: 4326.73, 0.00255964/step, 5.927 hours remaining, 210.714844 MB of memory in use. ENERGY: 1664000 610.8955 1771.9781 1712.7181 108.4172 -212023.3632 17991.7768 0.0000 0.0000 34643.2216 -155184.3559 300.4440 -189827.5774 -155092.1789 298.9425 -111.3756 -75.1318 560482.7043 0.4432 0.4414 LDB: ============= START OF LOAD BALANCING ============== 4330.77 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4330.77 LDB: =============== DONE WITH MIGRATION ================ 4330.77 LDB: ============= START OF LOAD BALANCING ============== 4331.03 LDB: Largest compute 5795 load 0.020505 is 17.2% of average load 0.119064 LDB: Average compute 0.001332 is 1.1% of average load 0.119064 LDB: TIME 4331.03 LOAD: AVG 0.119064 MAX 0.165417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.312 MB LDB: TIME 4331.03 LOAD: AVG 0.119064 MAX 0.165417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.516 MB LDB: TIME 4331.03 LOAD: AVG 0.119064 MAX 0.165417 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4331.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4331.04 PRESSURE: 1665000 -21.2586 22.2271 -64.6329 22.2274 67.7209 -155.724 -64.6333 -155.724 202.467 GPRESSURE: 1665000 -20.5948 -49.748 -74.7935 36.3727 175.31 -146.456 -41.8768 -118.953 190.659 PRESSAVG: 1665000 -11.4045 2.14037 -4.67824 2.14036 18.5331 1.18969 -4.67827 1.18971 -5.34641 GPRESSAVG: 1665000 -11.5547 1.6734 -4.36643 2.41451 18.4544 0.813323 -4.56283 1.36545 -5.37213 TIMING: 1665000 CPU: 4329.32, 0.00258982/step Wall: 4329.32, 0.00258982/step, 5.99616 hours remaining, 212.769531 MB of memory in use. ENERGY: 1665000 583.4493 1771.8823 1729.4099 105.8758 -212579.0029 18440.4692 0.0000 0.0000 34570.2458 -155377.6706 299.8111 -189947.9164 -155288.0481 298.8906 82.9764 115.1245 562702.2233 0.5941 0.5092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1665000 WRITING COORDINATES TO DCD FILE MD.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 330.333 218.112 -29.0814 218.113 -148.834 11.8621 -29.082 11.8639 74.0544 GPRESSURE: 1666000 336.612 145.523 -20.8393 201.653 -84.2889 -68.9566 -49.66 78.1607 99.7752 PRESSAVG: 1666000 5.14743 5.60014 -5.06316 5.60017 -1.85281 -1.88076 -5.06318 -1.88075 13.3095 GPRESSAVG: 1666000 5.23651 6.20978 -5.51028 5.29873 -2.07249 -1.78123 -4.48977 -2.31004 13.473 TIMING: 1666000 CPU: 4331.97, 0.00265409/step Wall: 4331.97, 0.00265409/step, 6.14423 hours remaining, 213.097656 MB of memory in use. ENERGY: 1666000 622.2549 1807.4082 1738.5587 107.9157 -212558.5184 18360.4333 0.0000 0.0000 34408.1967 -155513.7509 298.4057 -189921.9476 -155420.0375 299.1268 85.1843 117.3659 561209.1008 5.5347 5.5457 PRESSURE: 1667000 -55.5264 -98.2952 -69.0228 -98.296 -52.1178 51.385 -69.0232 51.3846 201.266 GPRESSURE: 1667000 10.3046 -88.5115 -55.7497 -96.7731 -18.8775 42.9677 -101.149 36.766 193.354 PRESSAVG: 1667000 22.5802 -8.51193 33.3201 -8.5119 -22.2679 -27.2432 33.32 -27.2432 8.52059 GPRESSAVG: 1667000 22.6035 -8.29842 33.0818 -8.56656 -22.268 -27.0398 32.932 -27.1892 8.33725 TIMING: 1667000 CPU: 4334.54, 0.00256577/step Wall: 4334.54, 0.00256577/step, 5.93904 hours remaining, 213.097656 MB of memory in use. ENERGY: 1667000 585.7677 1773.6216 1736.3972 86.8700 -212388.0535 18390.3953 0.0000 0.0000 34592.2434 -155222.7583 300.0019 -189815.0017 -155124.9117 299.2130 31.2072 61.5936 561683.4763 2.9443 2.8909 PRESSURE: 1668000 -88.3782 30.4105 155.599 30.4103 -371.028 10.5713 155.6 10.5715 121.362 GPRESSURE: 1668000 -52.1414 27.5509 154.522 94.115 -323.895 46.6704 122.189 -1.60048 148.089 PRESSAVG: 1668000 -1.63776 6.87249 18.7582 6.87252 -29.9553 17.6438 18.7582 17.6438 37.4143 GPRESSAVG: 1668000 -1.52503 7.12882 18.9048 6.97537 -30.1138 17.1605 18.793 18.0609 37.382 TIMING: 1668000 CPU: 4337.1, 0.00256636/step Wall: 4337.1, 0.00256636/step, 5.93971 hours remaining, 213.097656 MB of memory in use. ENERGY: 1668000 621.4712 1792.0726 1742.5500 97.3150 -212181.8093 18196.7896 0.0000 0.0000 34641.6670 -155089.9441 300.4305 -189731.6110 -154998.9538 300.0137 -112.6815 -75.9826 562309.5237 1.9404 1.9144 LDB: ============= START OF LOAD BALANCING ============== 4341.14 LDB: ============== END OF LOAD BALANCING =============== 4341.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4341.14 LDB: ============= START OF LOAD BALANCING ============== 4341.4 LDB: Largest compute 5795 load 0.021282 is 17.9% of average load 0.119031 LDB: Average compute 0.001337 is 1.1% of average load 0.119031 LDB: TIME 4341.4 LOAD: AVG 0.119031 MAX 0.166457 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 4341.4 LOAD: AVG 0.119031 MAX 0.166457 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: TIME 4341.4 LOAD: AVG 0.119031 MAX 0.166457 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4341.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4341.41 PRESSURE: 1669000 62.035 -58.1107 100.25 -58.1113 65.9763 -181.015 100.248 -181.016 -1.9236 GPRESSURE: 1669000 69.9608 -116.43 106.75 -4.11332 80.9386 -129.734 52.2227 -167.457 79.1655 PRESSAVG: 1669000 -15.8114 9.95361 27.5171 9.95362 17.761 35.5847 27.5172 35.5847 19.9334 GPRESSAVG: 1669000 -15.467 9.68607 27.4292 9.89207 17.7923 35.3363 27.1749 35.422 19.4995 TIMING: 1669000 CPU: 4339.69, 0.00258298/step Wall: 4339.69, 0.00258298/step, 5.97744 hours remaining, 210.203125 MB of memory in use. ENERGY: 1669000 607.7618 1765.4768 1742.3073 104.0599 -212265.4942 18303.8434 0.0000 0.0000 34593.2118 -155148.8333 300.0103 -189742.0452 -155059.5547 300.4866 42.0292 76.6883 560831.2423 7.2943 7.2749 PRESSURE: 1670000 -193.863 -147.189 74.2784 -147.19 31.1797 -56.9574 74.2797 -56.9582 45.9364 GPRESSURE: 1670000 -188.98 -121.651 125.685 -162.587 34.9948 -101.952 68.2235 -72.8281 123.369 PRESSAVG: 1670000 -8.10386 -7.85532 -9.18917 -7.85533 -5.03497 -66.015 -9.18913 -66.015 21.0851 GPRESSAVG: 1670000 -8.30997 -7.79002 -9.0732 -8.4732 -5.02318 -65.5307 -9.39858 -66.0519 21.4475 TIMING: 1670000 CPU: 4342.25, 0.0025677/step Wall: 4342.25, 0.0025677/step, 5.94137 hours remaining, 210.406250 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: 1670000 608.7773 1799.8432 1738.7057 113.0210 -212299.2493 18312.2471 0.0000 0.0000 34316.6511 -155410.0038 297.6118 -189726.6549 -155317.0878 299.2176 -38.9155 -10.2054 562316.7582 2.6487 2.7048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1670000 WRITING COORDINATES TO DCD FILE MD.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 -93.8421 -32.8034 164.858 -32.8034 -247.12 27.2872 164.858 27.2867 -422.164 GPRESSURE: 1671000 -43.6635 -12.0996 235.322 -105.951 -251.708 -55.9213 94.7507 29.3667 -377.3 PRESSAVG: 1671000 24.9798 6.221 7.32786 6.221 -14.0351 -1.7651 7.32785 -1.76511 -6.18445 GPRESSAVG: 1671000 24.9819 6.22978 7.2521 6.63375 -14.0206 -2.21672 7.83411 -1.99294 -6.45177 TIMING: 1671000 CPU: 4344.84, 0.00258401/step Wall: 4344.84, 0.00258401/step, 5.97839 hours remaining, 210.531250 MB of memory in use. ENERGY: 1671000 564.9423 1730.1178 1746.5704 100.8570 -211624.5567 17794.1405 0.0000 0.0000 34524.9667 -155162.9619 299.4184 -189687.9286 -155066.7811 299.5009 -254.3753 -224.2236 563010.1254 1.5868 1.5032 PRESSURE: 1672000 46.989 -111.944 33.3353 -111.945 142.994 -30.5308 33.3345 -30.5311 -20.2615 GPRESSURE: 1672000 75.7164 -134.978 88.9462 -74.0257 181.033 -93.4441 -54.4265 -52.4582 14.2118 PRESSAVG: 1672000 -35.7448 12.4902 12.7975 12.4902 20.0033 16.0676 12.7975 16.0676 26.6206 GPRESSAVG: 1672000 -35.8021 12.3827 12.5457 12.4103 19.9141 16.4525 12.4467 16.1423 26.7617 TIMING: 1672000 CPU: 4347.4, 0.00256146/step Wall: 4347.4, 0.00256146/step, 5.92551 hours remaining, 210.531250 MB of memory in use. ENERGY: 1672000 562.9208 1776.4919 1736.1849 105.6278 -212495.0065 18391.0541 0.0000 0.0000 34449.4893 -155473.2375 298.7638 -189922.7269 -155382.5670 299.7266 56.5738 90.3205 560911.1470 3.6264 3.6246 LDB: ============= START OF LOAD BALANCING ============== 4351.43 LDB: ============== END OF LOAD BALANCING =============== 4351.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4351.43 LDB: ============= START OF LOAD BALANCING ============== 4351.69 LDB: Largest compute 5795 load 0.023299 is 19.6% of average load 0.119007 LDB: Average compute 0.001339 is 1.1% of average load 0.119007 LDB: TIME 4351.7 LOAD: AVG 0.119007 MAX 0.166868 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 4351.7 LOAD: AVG 0.119007 MAX 0.166868 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.199 MB LDB: TIME 4351.7 LOAD: AVG 0.119007 MAX 0.166868 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4351.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4351.7 PRESSURE: 1673000 -28.218 37.2583 23.0618 37.26 -170.118 162.349 23.0617 162.349 -311.394 GPRESSURE: 1673000 32.3668 9.00656 -8.12909 57.7506 -141.839 142.951 5.01856 143.687 -300.071 PRESSAVG: 1673000 -17.5458 -30.5469 -26.2222 -30.5469 23.3375 -5.68868 -26.2222 -5.68865 -12.8127 GPRESSAVG: 1673000 -17.5374 -30.4577 -26.1356 -30.4222 23.3767 -5.65789 -26.0103 -5.78709 -12.8407 TIMING: 1673000 CPU: 4349.98, 0.0025761/step Wall: 4349.98, 0.0025761/step, 5.95867 hours remaining, 210.714844 MB of memory in use. ENERGY: 1673000 577.0254 1767.3621 1729.6411 105.0622 -212015.3513 18020.5897 0.0000 0.0000 34302.8440 -155512.8269 297.4921 -189815.6709 -155416.8324 299.1152 -169.9100 -136.5143 561017.4936 -2.3403 -2.3338 PRESSURE: 1674000 -136.184 -105.692 32.4468 -105.69 -143.89 116.131 32.4479 116.13 -60.8669 GPRESSURE: 1674000 -118.46 -82.1691 38.7113 -157.003 -117.399 123.169 64.5903 88.7774 -7.61756 PRESSAVG: 1674000 0.42892 18.1471 15.9702 18.1471 -7.84631 27.4959 15.9702 27.4959 7.99134 GPRESSAVG: 1674000 0.626093 17.3486 15.9329 18.4409 -7.83761 27.6284 15.8415 27.8901 7.69581 TIMING: 1674000 CPU: 4352.54, 0.00256434/step Wall: 4352.54, 0.00256434/step, 5.93075 hours remaining, 210.714844 MB of memory in use. ENERGY: 1674000 601.7880 1813.0635 1732.6773 91.6152 -211930.5900 18136.9238 0.0000 0.0000 34577.9238 -154976.5983 299.8777 -189554.5221 -154881.3992 299.3595 -113.6469 -81.1589 563348.1467 0.1913 0.1614 PRESSURE: 1675000 -150.73 18.0099 -84.8426 18.0104 -255.347 25.8465 -84.8415 25.847 46.2715 GPRESSURE: 1675000 -79.0429 -41.5539 -134.908 176.642 -223.267 114.934 -88.2432 -50.9887 32.9321 PRESSAVG: 1675000 -9.4053 7.83267 -1.60726 7.83262 31.1782 10.2532 -1.60726 10.2532 -6.73851 GPRESSAVG: 1675000 -9.75763 8.41539 -1.48625 7.65189 31.4139 9.93594 -1.81159 10.3312 -6.74702 TIMING: 1675000 CPU: 4355.1, 0.0025589/step Wall: 4355.1, 0.0025589/step, 5.91745 hours remaining, 210.714844 MB of memory in use. ENERGY: 1675000 619.4391 1771.8275 1744.2605 103.2577 -212670.7614 18245.6161 0.0000 0.0000 34647.9924 -155538.3681 300.4854 -190186.3605 -155446.9479 299.2896 -119.9351 -89.7926 561046.9614 5.0115 4.9697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1675000 WRITING COORDINATES TO DCD FILE MD.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 -5.57818 70.8459 -31.5468 70.8448 -140.675 250.654 -31.5475 250.654 -297.275 GPRESSURE: 1676000 40.557 102.538 26.814 -8.35704 -106.995 163.096 -76.7241 268.358 -271.799 PRESSAVG: 1676000 17.7852 -6.74007 -7.54075 -6.74007 -10.0139 7.00207 -7.54074 7.00198 -6.32844 GPRESSAVG: 1676000 17.9166 -6.76576 -7.96164 -6.62483 -10.3874 7.03284 -7.04401 6.90081 -6.10444 TIMING: 1676000 CPU: 4357.92, 0.00281821/step Wall: 4357.92, 0.00281821/step, 6.51632 hours remaining, 210.714844 MB of memory in use. ENERGY: 1676000 633.5898 1799.8725 1734.8569 96.1357 -212482.4256 18173.2340 0.0000 0.0000 34463.0886 -155581.6482 298.8818 -190044.7368 -155484.1873 299.0054 -147.8428 -112.7459 561376.1084 0.4810 0.4749 LDB: ============= START OF LOAD BALANCING ============== 4361.95 LDB: ============== END OF LOAD BALANCING =============== 4361.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4361.95 LDB: ============= START OF LOAD BALANCING ============== 4362.21 LDB: Largest compute 5795 load 0.022234 is 18.7% of average load 0.119087 LDB: Average compute 0.001331 is 1.1% of average load 0.119087 LDB: TIME 4362.21 LOAD: AVG 0.119087 MAX 0.165984 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 4362.22 LOAD: AVG 0.119087 MAX 0.165984 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 4362.22 LOAD: AVG 0.119087 MAX 0.165984 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: ============== END OF LOAD BALANCING =============== 4362.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4362.22 PRESSURE: 1677000 113.436 83.3359 59.1773 83.3364 -203.987 10.7217 59.1774 10.7193 -212.678 GPRESSURE: 1677000 140.889 103.409 166.165 5.85278 -163.16 77.5946 76.3026 -34.0487 -191.913 PRESSAVG: 1677000 14.4399 -3.97192 -11.7168 -3.97188 -10.9057 -9.73063 -11.7168 -9.73063 3.21176 GPRESSAVG: 1677000 14.3773 -4.02423 -11.3566 -3.73955 -10.8169 -9.63435 -12.1831 -9.84038 3.32725 TIMING: 1677000 CPU: 4360.49, 0.00257627/step Wall: 4360.49, 0.00257627/step, 5.95618 hours remaining, 211.285156 MB of memory in use. ENERGY: 1677000 612.1724 1798.9118 1737.5008 94.9198 -212623.5211 18106.2898 0.0000 0.0000 34352.4565 -155921.2700 297.9223 -190273.7265 -155828.3694 298.7586 -101.0763 -71.3948 561554.5967 2.2486 2.2959 PRESSURE: 1678000 -122.321 -103.006 46.0213 -103.007 95.759 -127.003 46.0219 -127.003 -43.2735 GPRESSURE: 1678000 -110.572 -165.647 89.2613 -105.877 159.352 -133.864 41.0247 -98.2114 -4.28892 PRESSAVG: 1678000 -10.0948 -8.69462 -24.6689 -8.69462 32.2579 -20.9059 -24.6689 -20.9059 -35.7656 GPRESSAVG: 1678000 -10.1093 -8.64341 -24.9385 -8.59364 32.4341 -21.2168 -24.5529 -20.797 -35.9528 TIMING: 1678000 CPU: 4363.06, 0.00256863/step Wall: 4363.06, 0.00256863/step, 5.93782 hours remaining, 211.285156 MB of memory in use. ENERGY: 1678000 626.2120 1825.5361 1760.0703 106.2159 -212444.9795 18142.1098 0.0000 0.0000 34380.9948 -155603.8406 298.1698 -189984.8354 -155508.6757 298.3101 -23.2785 14.8301 560460.5922 -4.5342 -4.5426 PRESSURE: 1679000 -42.2345 60.6175 285.511 60.6171 -94.4734 39.1817 285.511 39.1806 -305.583 GPRESSURE: 1679000 16.8747 42.6865 296.509 81.4889 -66.5867 68.2286 342.04 49.2758 -298.653 PRESSAVG: 1679000 22.6676 5.6029 2.49582 5.60291 5.01757 -8.78103 2.49584 -8.78101 -16.8148 GPRESSAVG: 1679000 22.2864 5.31841 2.59006 5.45995 4.87126 -8.8478 2.41993 -8.65004 -16.501 TIMING: 1679000 CPU: 4365.63, 0.00256987/step Wall: 4365.63, 0.00256987/step, 5.93996 hours remaining, 211.285156 MB of memory in use. ENERGY: 1679000 594.3037 1739.2819 1733.6800 101.6375 -212362.8558 18174.5986 0.0000 0.0000 34387.6092 -155631.7449 298.2272 -190019.3541 -155538.9992 298.1067 -147.4304 -116.1216 562955.4114 3.6234 3.5522 PRESSURE: 1680000 -69.1251 -103.443 -59.0605 -103.442 67.7836 23.3349 -59.0606 23.3353 -4.19967 GPRESSURE: 1680000 21.3722 -100.703 -17.7983 -87.2268 85.958 -15.0315 -90.3372 47.8617 -8.86054 PRESSAVG: 1680000 -3.38807 26.5804 32.7815 26.5804 10.2441 -14.2027 32.7815 -14.2027 -18.6583 GPRESSAVG: 1680000 -3.27257 26.3953 32.2028 26.5275 10.437 -13.7115 33.0186 -14.5743 -18.8242 TIMING: 1680000 CPU: 4368.2, 0.00256586/step Wall: 4368.2, 0.00256586/step, 5.93 hours remaining, 211.285156 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: 1680000 608.6792 1778.6882 1713.3220 101.2711 -212759.9923 18445.4654 0.0000 0.0000 34637.2478 -155475.3186 300.3922 -190112.5664 -155377.0385 298.6023 -1.8470 32.8232 561089.1143 -3.9341 -3.8866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1680000 WRITING COORDINATES TO DCD FILE MD.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 ============== 4372.64 LDB: ============== END OF LOAD BALANCING =============== 4372.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4372.64 LDB: ============= START OF LOAD BALANCING ============== 4372.9 LDB: Largest compute 5795 load 0.022291 is 18.7% of average load 0.119087 LDB: Average compute 0.001334 is 1.1% of average load 0.119087 LDB: TIME 4372.9 LOAD: AVG 0.119087 MAX 0.168592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.77 MB LDB: TIME 4372.9 LOAD: AVG 0.119087 MAX 0.168592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.84 MB LDB: TIME 4372.9 LOAD: AVG 0.119087 MAX 0.168592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4372.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4372.91 PRESSURE: 1681000 -166.602 -3.64657 -58.8616 -3.64688 30.5898 90.5004 -58.8609 90.5003 83.8558 GPRESSURE: 1681000 -133.877 -134.899 -94.1708 81.4495 54.4951 47.9544 -31.2484 128.611 129.812 PRESSAVG: 1681000 4.76084 -17.0275 -2.24945 -17.0275 4.87641 -7.27574 -2.24946 -7.27569 3.39456 GPRESSAVG: 1681000 4.66679 -17.0169 -2.57131 -17.3643 4.98556 -7.41763 -2.29113 -7.3358 3.25563 TIMING: 1681000 CPU: 4371.19, 0.00298804/step Wall: 4371.19, 0.00298804/step, 6.90486 hours remaining, 211.554688 MB of memory in use. ENERGY: 1681000 630.9994 1835.5696 1714.6062 92.7238 -212355.1261 18281.8778 0.0000 0.0000 34228.0848 -155571.2645 296.8437 -189799.3493 -155484.1008 298.9286 -17.3856 16.8102 562255.8984 4.3439 4.3027 PRESSURE: 1682000 52.0341 -53.6189 254.156 -53.6178 -183.354 -118.677 254.155 -118.678 137.519 GPRESSURE: 1682000 92.3298 64.2726 174.166 -53.7309 -99.1291 -202.032 289.034 -168.127 110.204 PRESSAVG: 1682000 43.9837 -5.65115 0.142987 -5.65119 -1.62579 -40.242 0.143016 -40.242 -28.0633 GPRESSAVG: 1682000 44.0941 -5.46078 0.339597 -5.62038 -1.59833 -40.4406 0.349262 -39.6863 -28.0785 TIMING: 1682000 CPU: 4373.75, 0.00256385/step Wall: 4373.75, 0.00256385/step, 5.92392 hours remaining, 211.753906 MB of memory in use. ENERGY: 1682000 601.0046 1831.6085 1739.6155 95.9886 -212498.4702 18239.3818 0.0000 0.0000 34503.4600 -155487.4111 299.2319 -189990.8711 -155395.5001 299.2911 2.0663 34.4683 560575.8481 4.7649 4.8058 PRESSURE: 1683000 -225.092 -235.301 -107.182 -235.301 -115.364 -15.9595 -107.183 -15.9593 -52.6769 GPRESSURE: 1683000 -199.95 -185.613 -104.921 -294.563 -49.1042 -28.1629 -83.9454 -19.8181 -46.9197 PRESSAVG: 1683000 -1.98651 -43.413 -24.2186 -43.413 -18.1016 -10.4525 -24.2186 -10.4525 -0.335918 GPRESSAVG: 1683000 -1.97071 -42.9732 -24.0617 -43.3374 -18.0005 -10.161 -24.2435 -10.4359 -0.177835 TIMING: 1683000 CPU: 4376.32, 0.00256872/step Wall: 4376.32, 0.00256872/step, 5.93445 hours remaining, 211.753906 MB of memory in use. ENERGY: 1683000 563.7074 1834.7238 1731.5133 106.8812 -212114.1846 18061.5245 0.0000 0.0000 34687.2558 -155128.5785 300.8259 -189815.8343 -155028.3423 299.7224 -131.0443 -98.6581 560114.1125 -6.8080 -6.7163 PRESSURE: 1684000 -76.9694 -234.838 -76.3926 -234.838 -20.5922 56.7348 -76.3934 56.7359 -150.982 GPRESSURE: 1684000 -98.4977 -211.369 19.0344 -124.931 -26.4341 68.5623 -69.7551 80.5308 -29.0079 PRESSAVG: 1684000 -16.505 -8.47158 -5.77552 -8.47161 28.7866 33.6036 -5.77549 33.6037 -3.45013 GPRESSAVG: 1684000 -16.5402 -8.36165 -5.91037 -8.39943 28.5438 33.7879 -6.09682 33.0408 -3.30693 TIMING: 1684000 CPU: 4378.88, 0.00256331/step Wall: 4378.88, 0.00256331/step, 5.92125 hours remaining, 211.753906 MB of memory in use. ENERGY: 1684000 604.2299 1774.2254 1757.4059 98.4791 -211896.9637 17983.4112 0.0000 0.0000 34422.7219 -155256.4903 298.5317 -189679.2123 -155164.5929 299.8623 -82.8480 -51.3132 561483.0648 2.9438 2.8989 LDB: ============= START OF LOAD BALANCING ============== 4382.91 LDB: ============== END OF LOAD BALANCING =============== 4382.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4382.92 LDB: ============= START OF LOAD BALANCING ============== 4383.17 LDB: Largest compute 5795 load 0.022180 is 18.6% of average load 0.119118 LDB: Average compute 0.001335 is 1.1% of average load 0.119118 LDB: TIME 4383.18 LOAD: AVG 0.119118 MAX 0.167333 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 4383.18 LOAD: AVG 0.119118 MAX 0.167333 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 4383.18 LOAD: AVG 0.119118 MAX 0.167333 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 4383.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4383.18 PRESSURE: 1685000 126.402 -114.074 -61.65 -114.074 -43.6676 63.1091 -61.6495 63.1101 31.9662 GPRESSURE: 1685000 114.448 -71.2383 -15.9079 -142.563 -8.64028 76.7105 -68.8824 90.3768 109.972 PRESSAVG: 1685000 -19.6727 2.04189 21.6177 2.04188 17.2912 22.749 21.6177 22.7489 19.2971 GPRESSAVG: 1685000 -19.6182 1.81951 21.3823 1.82324 17.7996 22.5573 21.6589 22.5213 18.8787 TIMING: 1685000 CPU: 4381.46, 0.00257558/step Wall: 4381.46, 0.00257558/step, 5.94888 hours remaining, 210.972656 MB of memory in use. ENERGY: 1685000 606.1846 1729.4863 1717.0961 100.9104 -212678.4455 18472.8503 0.0000 0.0000 34601.8556 -155450.0622 300.0852 -190051.9178 -155354.9221 299.3632 38.2337 71.9266 562306.1883 5.6385 5.6867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1685000 WRITING COORDINATES TO DCD FILE MD.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 -82.7908 8.33406 92.7915 8.33439 -100.128 -12.1683 92.7912 -12.1686 -21.242 GPRESSURE: 1686000 25.9716 40.6594 115.19 73.617 -81.6216 -18.5973 21.1074 -9.8296 -31.1983 PRESSAVG: 1686000 1.59767 -27.9387 5.76269 -27.9387 -0.295421 7.23826 5.76269 7.23826 16.2107 GPRESSAVG: 1686000 1.55239 -28.0522 5.57226 -27.7777 -0.602211 7.26401 5.95346 7.61323 16.252 TIMING: 1686000 CPU: 4384.04, 0.00257912/step Wall: 4384.04, 0.00257912/step, 5.95634 hours remaining, 211.175781 MB of memory in use. ENERGY: 1686000 553.6538 1772.0715 1751.5779 101.2270 -211883.7320 18020.6772 0.0000 0.0000 34567.6395 -155116.8852 299.7885 -189684.5247 -155023.3598 299.1233 -68.0537 -28.9494 561092.1110 5.8377 5.7341 PRESSURE: 1687000 -25.9417 127.412 57.4343 127.411 -62.1524 -55.1041 57.4346 -55.1032 -25.43 GPRESSURE: 1687000 66.4339 201.191 93.6262 159.612 -22.473 -107.798 59.1818 -31.451 -44.8326 PRESSAVG: 1687000 14.3629 28.6783 -12.9149 28.6784 28.185 -3.95129 -12.9149 -3.95128 -36.0944 GPRESSAVG: 1687000 14.4174 29.1172 -12.2112 28.4138 28.2812 -4.11536 -13.1412 -3.68914 -36.3435 TIMING: 1687000 CPU: 4386.6, 0.00256515/step Wall: 4386.6, 0.00256515/step, 5.92337 hours remaining, 211.175781 MB of memory in use. ENERGY: 1687000 576.7832 1783.3894 1726.1634 101.0197 -212109.6541 18183.7826 0.0000 0.0000 34564.8508 -155173.6650 299.7643 -189738.5158 -155074.5088 300.5003 -37.8413 -0.2906 561387.5523 2.1512 2.1184 PRESSURE: 1688000 124.795 40.8618 36.7007 40.8616 -39.6343 -150.906 36.7005 -150.907 -188.901 GPRESSURE: 1688000 162.93 88.4885 20.1045 -45.165 -20.5115 -98.1562 6.21791 -156.084 -145.393 PRESSAVG: 1688000 -0.424808 -26.5153 -5.35085 -26.5153 29.3163 -7.23415 -5.35084 -7.23417 -14.9472 GPRESSAVG: 1688000 -0.541268 -26.7266 -5.88223 -26.2514 29.2416 -6.84295 -5.2264 -7.37187 -14.83 TIMING: 1688000 CPU: 4389.17, 0.00256887/step Wall: 4389.17, 0.00256887/step, 5.93122 hours remaining, 211.175781 MB of memory in use. ENERGY: 1688000 605.9117 1765.1542 1736.0025 108.5640 -212335.3085 18280.8507 0.0000 0.0000 34572.4295 -155266.3960 299.8300 -189838.8254 -155178.5667 299.5424 -34.5801 -0.9915 561668.3829 4.6481 4.6234 LDB: ============= START OF LOAD BALANCING ============== 4393.21 LDB: ============== END OF LOAD BALANCING =============== 4393.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4393.21 LDB: ============= START OF LOAD BALANCING ============== 4393.47 LDB: Largest compute 5795 load 0.022749 is 19.1% of average load 0.119180 LDB: Average compute 0.001336 is 1.1% of average load 0.119180 LDB: TIME 4393.47 LOAD: AVG 0.11918 MAX 0.166355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.578 MB LDB: TIME 4393.47 LOAD: AVG 0.11918 MAX 0.166355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.578 MB LDB: TIME 4393.47 LOAD: AVG 0.11918 MAX 0.166355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4393.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4393.48 PRESSURE: 1689000 129.405 38.5095 -78.1686 38.5101 -90.8537 44.0809 -78.1683 44.0816 -7.37132 GPRESSURE: 1689000 165.3 59.301 -151.326 -7.22386 -66.7108 68.8864 -32.5166 52.8111 38.3115 PRESSAVG: 1689000 -3.18267 32.2921 32.1385 32.292 9.10195 9.61887 32.1385 9.61897 12.587 GPRESSAVG: 1689000 -3.1166 32.4887 32.3525 32.3035 9.07571 9.18829 31.8552 9.84667 12.483 TIMING: 1689000 CPU: 4391.75, 0.00258053/step Wall: 4391.75, 0.00258053/step, 5.95743 hours remaining, 210.203125 MB of memory in use. ENERGY: 1689000 596.0715 1826.0787 1738.2077 98.0335 -212697.5245 18401.9862 0.0000 0.0000 34794.6922 -155242.4547 301.7576 -190037.1470 -155153.2536 299.6001 10.3932 45.6336 562298.1421 6.1687 6.1474 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1690000 WRITING COORDINATES TO RESTART FILE AT STEP 1690000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1690000 231.713 -46.3362 -143.194 -46.3354 55.8142 -43.8155 -143.195 -43.8159 59.9392 GPRESSURE: 1690000 273.933 35.2594 -186.974 -0.967945 58.7675 -23.6259 -128.289 -36.1285 115.525 PRESSAVG: 1690000 -10.3182 10.7899 -23.5934 10.7898 4.4201 -2.7248 -23.5934 -2.72484 8.3029 GPRESSAVG: 1690000 -10.3158 10.8884 -23.7082 11.1238 4.53786 -2.75479 -23.3382 -2.4234 8.43893 TIMING: 1690000 CPU: 4394.4, 0.00264456/step Wall: 4394.4, 0.00264456/step, 6.10453 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: 1690000 615.6967 1765.0119 1734.4539 102.8807 -212638.5891 18435.9323 0.0000 0.0000 34293.8021 -155690.8115 297.4136 -189984.6136 -155600.1574 299.1777 115.8220 149.4085 561234.6970 0.8016 0.8870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1690000 WRITING VELOCITIES TO RESTART FILE AT STEP 1690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1691000 280.44 -11.5843 -18.6654 -11.5841 -107.931 -72.5522 -18.6645 -72.5515 -130.257 GPRESSURE: 1691000 320.598 79.2616 -0.979156 -86.6328 -49.468 0.460277 16.6482 -122.694 -142.9 PRESSAVG: 1691000 -25.4896 -11.2315 57.0599 -11.2316 4.75563 7.57537 57.0599 7.5754 19.6721 GPRESSAVG: 1691000 -25.5106 -11.3228 57.2197 -11.4511 4.7974 8.0576 57.1361 6.86116 19.5907 TIMING: 1691000 CPU: 4396.97, 0.00257122/step Wall: 4396.97, 0.00257122/step, 5.93451 hours remaining, 210.203125 MB of memory in use. ENERGY: 1691000 602.5638 1724.2522 1726.2602 112.8879 -212604.4884 18359.9537 0.0000 0.0000 34528.6812 -155549.8894 299.4506 -190078.5706 -155449.5232 298.6083 14.0843 42.7434 562655.8908 -0.3540 -0.3742 PRESSURE: 1692000 177.171 74.7611 -99.0445 74.7606 238.345 136.035 -99.0446 136.034 -43.7869 GPRESSURE: 1692000 178.404 63.7411 -95.4612 65.717 266.32 139.746 -25.7395 108.271 25.4534 PRESSAVG: 1692000 -18.5719 2.46982 -31.5373 2.4698 15.9156 -29.7782 -31.5373 -29.7782 20.8815 GPRESSAVG: 1692000 -18.5503 2.33553 -31.392 2.75953 15.827 -29.5369 -31.374 -29.7208 20.772 TIMING: 1692000 CPU: 4399.53, 0.00256357/step Wall: 4399.53, 0.00256357/step, 5.91614 hours remaining, 210.203125 MB of memory in use. ENERGY: 1692000 582.7013 1772.3836 1752.1232 108.7861 -212466.6814 18349.1480 0.0000 0.0000 34405.0288 -155496.5104 298.3783 -189901.5392 -155403.9779 298.5722 123.9095 156.7256 561219.0042 6.0751 6.0162 LDB: ============= START OF LOAD BALANCING ============== 4403.57 LDB: ============== END OF LOAD BALANCING =============== 4403.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4403.57 LDB: ============= START OF LOAD BALANCING ============== 4403.83 LDB: Largest compute 5795 load 0.022068 is 18.5% of average load 0.119013 LDB: Average compute 0.001333 is 1.1% of average load 0.119013 LDB: TIME 4403.83 LOAD: AVG 0.119013 MAX 0.17044 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.508 MB LDB: TIME 4403.83 LOAD: AVG 0.119013 MAX 0.17044 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.707 MB LDB: TIME 4403.83 LOAD: AVG 0.119013 MAX 0.17044 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4403.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4403.84 PRESSURE: 1693000 84.9342 -2.62184 -137.933 -2.62207 124.342 -36.9421 -137.934 -36.941 151.936 GPRESSURE: 1693000 69.2488 -57.2763 -109.83 0.459516 165.806 -37.331 -171.714 -78.301 215.485 PRESSAVG: 1693000 -27.168 -9.59918 -19.1538 -9.59918 50.1278 18.5661 -19.1537 18.5661 -28.6223 GPRESSAVG: 1693000 -27.4162 -10.1747 -18.9742 -9.70148 50.1287 18.1428 -18.8721 19.1498 -28.4176 TIMING: 1693000 CPU: 4402.11, 0.00257718/step Wall: 4402.11, 0.00257718/step, 5.94685 hours remaining, 211.027344 MB of memory in use. ENERGY: 1693000 585.8660 1760.1046 1747.8801 109.3381 -212562.9686 18493.7483 0.0000 0.0000 34391.6318 -155474.3997 298.2621 -189866.0315 -155385.0586 298.5747 120.4041 150.1799 561148.8047 -1.8875 -1.9017 PRESSURE: 1694000 -90.0068 -4.19225 -95.3503 -4.19411 -173.626 10.7594 -95.3508 10.7592 -86.894 GPRESSURE: 1694000 -65.3686 -51.8719 -79.6936 79.9801 -193.894 -112.407 -77.5974 20.7146 11.7348 PRESSAVG: 1694000 -22.6015 22.9282 -41.8223 22.9282 3.35231 23.6921 -41.8223 23.6921 13.9396 GPRESSAVG: 1694000 -22.3878 23.4321 -42.0757 22.8699 3.29558 23.76 -41.7122 23.0972 13.8592 TIMING: 1694000 CPU: 4404.67, 0.00255968/step Wall: 4404.67, 0.00255968/step, 5.90575 hours remaining, 211.230469 MB of memory in use. ENERGY: 1694000 599.7608 1801.5459 1735.3336 96.2949 -212236.7445 18047.5266 0.0000 0.0000 34458.4522 -155497.8304 298.8416 -189956.2827 -155404.5399 299.1324 -116.8424 -82.5094 561807.7218 -1.7699 -1.7443 PRESSURE: 1695000 35.4992 -27.147 10.7447 -27.1467 227.521 -78.6833 10.7442 -78.6815 99.889 GPRESSURE: 1695000 53.1402 37.42 -30.7888 7.03362 259.294 35.8727 48.6141 -116.239 152.968 PRESSAVG: 1695000 -20.4277 12.968 -15.4445 12.968 10.8316 18.2072 -15.4445 18.2072 -6.41434 GPRESSAVG: 1695000 -20.6805 13.3863 -15.3422 12.8298 11.1564 18.6506 -15.7743 18.3544 -6.4329 TIMING: 1695000 CPU: 4407.23, 0.00256405/step Wall: 4407.23, 0.00256405/step, 5.91513 hours remaining, 211.230469 MB of memory in use. ENERGY: 1695000 609.6185 1772.8911 1747.4031 114.8782 -212803.2902 18581.1973 0.0000 0.0000 34614.3676 -155362.9344 300.1937 -189977.3019 -155271.8650 299.3189 120.9698 155.1342 562280.6330 -5.3368 -5.3190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1695000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1695000 WRITING COORDINATES TO RESTART FILE AT STEP 1695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1696000 201.281 -83.7177 58.8873 -83.7182 164.504 -148.187 58.8875 -148.185 -33.637 GPRESSURE: 1696000 146.774 -16.4696 84.1896 -95.6492 250.416 -113.748 53.3396 -233.731 47.9394 PRESSAVG: 1696000 3.20501 7.0211 -1.47047 7.02112 37.1273 -1.17041 -1.47048 -1.17044 -34.7813 GPRESSAVG: 1696000 3.1181 6.76114 -1.35323 6.82874 37.1485 -1.82774 -1.41778 -1.15574 -34.7483 TIMING: 1696000 CPU: 4409.89, 0.00266329/step Wall: 4409.89, 0.00266329/step, 6.14331 hours remaining, 211.230469 MB of memory in use. ENERGY: 1696000 590.3346 1766.9043 1749.3478 108.2802 -212518.9633 18363.5402 0.0000 0.0000 34275.4514 -155665.1048 297.2545 -189940.5561 -155571.6871 298.9103 110.7158 148.3765 560642.4045 1.8504 1.8394 LDB: ============= START OF LOAD BALANCING ============== 4413.93 LDB: ============== END OF LOAD BALANCING =============== 4413.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4413.93 LDB: ============= START OF LOAD BALANCING ============== 4414.19 LDB: Largest compute 5795 load 0.021476 is 18.0% of average load 0.119057 LDB: Average compute 0.001331 is 1.1% of average load 0.119057 LDB: TIME 4414.19 LOAD: AVG 0.119057 MAX 0.167752 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.027 MB LDB: TIME 4414.19 LOAD: AVG 0.119057 MAX 0.167752 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: TIME 4414.19 LOAD: AVG 0.119057 MAX 0.167752 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: ============== END OF LOAD BALANCING =============== 4414.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4414.2 PRESSURE: 1697000 -30.3222 -103.697 -37.9228 -103.697 -79.9901 64.0754 -37.9226 64.0754 -310.874 GPRESSURE: 1697000 41.2675 -97.2186 -68.2255 -78.5249 -93.1719 -8.08085 2.47064 97.0786 -274.165 PRESSAVG: 1697000 18.9498 11.8582 0.80977 11.8582 3.90153 -13.0669 0.809772 -13.0669 -9.86332 GPRESSAVG: 1697000 19.1761 11.9578 0.604515 12 3.30248 -13.4398 1.07261 -12.6634 -9.56415 TIMING: 1697000 CPU: 4412.47, 0.0025746/step Wall: 4412.47, 0.0025746/step, 5.93803 hours remaining, 210.003906 MB of memory in use. ENERGY: 1697000 592.2742 1760.9100 1733.2911 114.2294 -211925.5483 17985.3159 0.0000 0.0000 34438.4782 -155301.0496 298.6683 -189739.5278 -155200.3726 299.0413 -140.3955 -108.6899 563651.4349 4.3294 4.3048 PRESSURE: 1698000 -135.624 100.036 -117.483 100.036 181.799 19.4694 -117.483 19.4686 -104.819 GPRESSURE: 1698000 -43.7192 106.675 -185.546 154.48 199.694 43.775 -114.518 115.29 -118.974 PRESSAVG: 1698000 -53.028 -0.846176 12.9643 -0.846146 0.358659 18.979 12.9643 18.979 52.4443 GPRESSAVG: 1698000 -52.945 -1.093 13.2844 -0.487968 0.824647 19.3602 12.9481 19.133 52.0393 TIMING: 1698000 CPU: 4415.03, 0.00256016/step Wall: 4415.03, 0.00256016/step, 5.90402 hours remaining, 210.003906 MB of memory in use. ENERGY: 1698000 570.9927 1815.2468 1743.7248 105.8502 -212578.9848 18266.3812 0.0000 0.0000 34481.8536 -155594.9354 299.0445 -190076.7890 -155504.3792 298.4166 -19.5480 12.3334 560857.8421 -0.0750 -0.0270 PRESSURE: 1699000 50.6209 -75.6224 19.2956 -75.6231 -34.4743 -89.8937 19.2941 -89.8933 -65.4071 GPRESSURE: 1699000 80.5351 -122.12 24.3487 59.8016 13.7592 -39.1413 71.8971 -77.7505 -48.2719 PRESSAVG: 1699000 2.83652 -0.119945 -14.8826 -0.119963 -42.3641 -9.65281 -14.8826 -9.65276 11.8079 GPRESSAVG: 1699000 3.0506 -0.459314 -15.1294 -0.278932 -42.5727 -9.75749 -14.9914 -9.93273 11.7209 TIMING: 1699000 CPU: 4417.59, 0.00256512/step Wall: 4417.59, 0.00256512/step, 5.91473 hours remaining, 210.003906 MB of memory in use. ENERGY: 1699000 551.9311 1790.0657 1764.9478 109.9869 -212405.4122 18240.0227 0.0000 0.0000 34567.7677 -155380.6902 299.7896 -189948.4579 -155284.1495 298.4275 -16.4202 15.3408 562544.3437 -9.2399 -9.2671 PRESSURE: 1700000 199.858 292.505 63.0539 292.505 196.22 -55.4183 63.0542 -55.4177 64.4487 GPRESSURE: 1700000 215.444 316.506 -50.0904 234.116 229.517 -130.471 145.446 52.4481 105.394 PRESSAVG: 1700000 20.1877 -3.8943 -13.3379 -3.89426 12.337 4.21957 -13.3379 4.21961 -24.7904 GPRESSAVG: 1700000 20.0842 -3.85532 -13.2019 -3.80699 12.5868 4.1262 -13.4092 4.09879 -24.814 TIMING: 1700000 CPU: 4420.17, 0.00257627/step Wall: 4420.17, 0.00257627/step, 5.93972 hours remaining, 210.003906 MB of memory 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 647.0475 1788.5054 1739.4912 98.3422 -212865.3517 18578.4431 0.0000 0.0000 34741.8117 -155271.7104 301.2990 -190013.5222 -155188.2571 299.0874 153.5089 183.4517 560755.6768 2.5781 2.6190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1700000 WRITING COORDINATES TO DCD FILE MD.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 ============== 4424.22 LDB: ============== END OF LOAD BALANCING =============== 4424.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4424.23 LDB: ============= START OF LOAD BALANCING ============== 4424.48 LDB: Largest compute 5795 load 0.023003 is 19.3% of average load 0.119063 LDB: Average compute 0.001336 is 1.1% of average load 0.119063 LDB: TIME 4424.49 LOAD: AVG 0.119063 MAX 0.170221 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.801 MB LDB: TIME 4424.49 LOAD: AVG 0.119063 MAX 0.170221 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.801 MB LDB: TIME 4424.49 LOAD: AVG 0.119063 MAX 0.170221 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.801 MB LDB: ============== END OF LOAD BALANCING =============== 4424.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4424.5 PRESSURE: 1701000 72.6988 -93.1642 28.0201 -93.1637 -61.0782 -176.395 28.0204 -176.395 -239.117 GPRESSURE: 1701000 88.006 -102.308 84.7093 -54.7971 -45.43 -155.544 -15.487 -134.917 -168.849 PRESSAVG: 1701000 6.02103 -18.6551 4.72265 -18.655 6.90097 -21.3238 4.72267 -21.3238 2.53207 GPRESSAVG: 1701000 5.83299 -18.4679 4.69909 -18.838 6.91774 -21.1293 5.22669 -20.8962 2.52192 TIMING: 1701000 CPU: 4422.77, 0.00260372/step Wall: 4422.77, 0.00260372/step, 6.00229 hours remaining, 211.343750 MB of memory in use. ENERGY: 1701000 598.1325 1766.2517 1743.4308 92.6772 -212147.7706 18125.8208 0.0000 0.0000 34412.2543 -155409.2031 298.4409 -189821.4574 -155320.7006 299.5508 -75.8322 -42.0909 560381.7727 5.1514 5.0909 PRESSURE: 1702000 -116.163 -103.905 43.5537 -103.905 3.9337 -50.3774 43.5525 -50.3776 45.7723 GPRESSURE: 1702000 -110.962 -144.45 -84.6892 -129.582 54.4072 12.3815 8.81205 -81.7146 96.5403 PRESSAVG: 1702000 -4.16786 13.6028 5.31491 13.6028 16.0949 -5.43156 5.31488 -5.43152 -21.6418 GPRESSAVG: 1702000 -4.32245 13.1341 5.03727 13.5389 16.4623 -5.25619 5.06567 -5.69624 -21.9737 TIMING: 1702000 CPU: 4425.36, 0.00258489/step Wall: 4425.36, 0.00258489/step, 5.95818 hours remaining, 211.546875 MB of memory in use. ENERGY: 1702000 618.3594 1784.7063 1699.5433 105.6037 -212417.1442 18360.4015 0.0000 0.0000 34626.8551 -155221.6748 300.3020 -189848.5299 -155129.7390 299.5654 -22.1525 13.3284 560562.9556 -3.2383 -3.2779 PRESSURE: 1703000 27.1386 75.0842 9.92101 75.0839 37.3554 -67.717 9.92142 -67.7169 92.3966 GPRESSURE: 1703000 37.1467 14.0223 26.4752 150.777 77.8163 2.10316 96.6859 -149.112 141.039 PRESSAVG: 1703000 6.46224 -12.9659 24.6431 -12.9659 -26.6145 14.2526 24.6431 14.2526 14.738 GPRESSAVG: 1703000 6.61344 -12.6371 25.033 -13.2922 -27.0926 14.3396 24.7292 14.071 14.909 TIMING: 1703000 CPU: 4427.94, 0.00257643/step Wall: 4427.94, 0.00257643/step, 5.93795 hours remaining, 211.546875 MB of memory in use. ENERGY: 1703000 628.0961 1842.4664 1714.9207 100.5413 -211962.4903 18213.1535 0.0000 0.0000 34394.7515 -155068.5608 298.2891 -189463.3122 -154976.6669 299.7791 52.2969 85.3340 561219.9047 -1.8048 -1.8567 PRESSURE: 1704000 33.9085 121.978 96.0933 121.977 81.0053 -26.3424 96.0937 -26.3412 -140.39 GPRESSURE: 1704000 120.832 117.427 181.682 92.8394 124.927 -8.95352 80.772 -70.7197 -175.082 PRESSAVG: 1704000 -10.954 12.8922 10.7901 12.8923 22.4475 1.76061 10.79 1.76057 -11.2356 GPRESSAVG: 1704000 -11.4054 12.688 11.0902 12.7024 23.0227 1.74263 11.0048 2.00864 -11.3432 TIMING: 1704000 CPU: 4430.5, 0.00256577/step Wall: 4430.5, 0.00256577/step, 5.91268 hours remaining, 211.546875 MB of memory in use. ENERGY: 1704000 597.6857 1799.5990 1713.6171 92.9923 -212077.2509 18054.1871 0.0000 0.0000 34777.9787 -155041.1911 301.6127 -189819.1697 -154951.4974 299.7227 -8.4919 23.5590 561399.6582 0.0860 0.0914 LDB: ============= START OF LOAD BALANCING ============== 4434.54 LDB: ============== END OF LOAD BALANCING =============== 4434.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4434.54 LDB: ============= START OF LOAD BALANCING ============== 4434.8 LDB: Largest compute 5795 load 0.021588 is 18.1% of average load 0.119003 LDB: Average compute 0.001330 is 1.1% of average load 0.119003 LDB: TIME 4434.8 LOAD: AVG 0.119003 MAX 0.168051 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.184 MB LDB: TIME 4434.8 LOAD: AVG 0.119003 MAX 0.168051 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.383 MB LDB: TIME 4434.8 LOAD: AVG 0.119003 MAX 0.168051 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.383 MB LDB: ============== END OF LOAD BALANCING =============== 4434.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4434.81 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1705000 WRITING COORDINATES TO RESTART FILE AT STEP 1705000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1705000 -155.231 -18.6378 193.031 -18.6375 -336.38 -158.031 193.031 -158.031 -215.549 GPRESSURE: 1705000 -168.111 -72.1238 192.078 -53.1853 -247.274 -37.5605 70.0348 -216.468 -188.194 PRESSAVG: 1705000 22.8431 -20.3337 -17.8173 -20.3337 -27.2352 18.7796 -17.8173 18.7796 13.3049 GPRESSAVG: 1705000 23.2464 -20.4173 -17.7623 -20.155 -27.5481 18.3416 -18.1231 18.9461 13.3196 TIMING: 1705000 CPU: 4433.24, 0.00273705/step Wall: 4433.24, 0.00273705/step, 6.30661 hours remaining, 210.699219 MB of memory in use. ENERGY: 1705000 565.4157 1765.9674 1730.7670 109.9906 -211262.4751 17636.5117 0.0000 0.0000 34554.6529 -154899.1698 299.6759 -189453.8227 -154800.6696 300.1463 -235.7198 -201.1933 563174.6723 2.9709 3.0059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1705000 WRITING VELOCITIES TO RESTART FILE AT STEP 1705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1706000 -27.6468 -64.0438 -50.6377 -64.0439 33.2666 -14.4834 -50.6375 -14.4824 66.8401 GPRESSURE: 1706000 36.1747 -82.4202 -67.8486 -27.2776 52.5194 -27.0654 -13.5405 -53.7009 83.1911 PRESSAVG: 1706000 -30.5408 -2.87835 43.3981 -2.87838 -0.240444 -45.6036 43.3981 -45.6036 33.3297 GPRESSAVG: 1706000 -30.5461 -2.79145 43.3361 -2.52445 -0.350333 -45.1452 43.5061 -45.9097 33.3986 TIMING: 1706000 CPU: 4436, 0.0027603/step Wall: 4436, 0.0027603/step, 6.35943 hours remaining, 210.699219 MB of memory in use. ENERGY: 1706000 617.8711 1814.6258 1725.7414 101.5467 -212200.2217 18336.9708 0.0000 0.0000 34624.7247 -154978.7412 300.2836 -189603.4659 -154889.3286 300.8266 24.1533 57.2951 561089.2796 0.8495 0.8340 PRESSURE: 1707000 -156.09 -159.728 4.30186 -159.729 168.869 109.836 4.30156 109.836 -167.921 GPRESSURE: 1707000 -129.721 -175.872 -27.2247 -99.116 212.474 153.455 39.4003 105.527 -119.976 PRESSAVG: 1707000 2.95939 20.0708 -23.5576 20.0708 3.2006 -10.2805 -23.5576 -10.2805 24.1133 GPRESSAVG: 1707000 2.89723 20.2091 -23.2321 20.0439 3.05215 -10.728 -24.1109 -10.5619 23.8058 TIMING: 1707000 CPU: 4438.57, 0.00256979/step Wall: 4438.57, 0.00256979/step, 5.91981 hours remaining, 210.699219 MB of memory in use. ENERGY: 1707000 637.0549 1817.5770 1738.2270 105.5310 -212200.6693 18176.2238 0.0000 0.0000 34731.2095 -154994.8460 301.2071 -189726.0556 -154898.7821 300.4413 -51.7142 -12.4077 562516.1218 10.0911 9.9184 PRESSURE: 1708000 -146.994 23.924 83.7174 23.9243 175.708 -140.507 83.7175 -140.507 -58.5135 GPRESSURE: 1708000 -120.326 86.0568 110.568 -14.4393 210.873 -134.026 -7.81791 -108.857 -24.4396 PRESSAVG: 1708000 5.75873 6.04071 -7.44378 6.04072 6.50666 -0.375361 -7.44377 -0.375395 -15.434 GPRESSAVG: 1708000 5.61913 6.2793 -7.95797 5.76696 6.48394 -0.156946 -6.85341 0.192352 -15.4479 TIMING: 1708000 CPU: 4441.15, 0.00257925/step Wall: 4441.15, 0.00257925/step, 5.94087 hours remaining, 210.699219 MB of memory in use. ENERGY: 1708000 637.0861 1821.3339 1728.9047 91.5193 -212245.5977 18280.7608 0.0000 0.0000 34585.6398 -155100.3531 299.9446 -189685.9929 -155014.7058 299.9123 -9.9333 22.0356 562893.3847 -1.0562 -1.1149 LDB: ============= START OF LOAD BALANCING ============== 4445.19 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4445.19 LDB: =============== DONE WITH MIGRATION ================ 4445.19 LDB: ============= START OF LOAD BALANCING ============== 4445.45 LDB: Largest compute 5795 load 0.022094 is 18.6% of average load 0.119052 LDB: Average compute 0.001330 is 1.1% of average load 0.119052 LDB: TIME 4445.45 LOAD: AVG 0.119052 MAX 0.170499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.375 MB LDB: TIME 4445.45 LOAD: AVG 0.119052 MAX 0.170499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: TIME 4445.45 LOAD: AVG 0.119052 MAX 0.170499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.375 MB LDB: ============== END OF LOAD BALANCING =============== 4445.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4445.46 PRESSURE: 1709000 118.992 121.216 19.8575 121.216 265.227 -91.8255 19.8571 -91.825 69.0002 GPRESSURE: 1709000 143.747 93.8907 -12.5145 107.577 295.054 -99.4723 112.469 -107.367 126.782 PRESSAVG: 1709000 -12.6005 4.4411 -1.06354 4.44113 31.5673 5.86105 -1.06351 5.86108 -33.6281 GPRESSAVG: 1709000 -12.5359 4.22698 -1.13498 4.6468 31.7546 5.50042 -0.818093 5.90719 -33.6776 TIMING: 1709000 CPU: 4443.74, 0.00258974/step Wall: 4443.74, 0.00258974/step, 5.96431 hours remaining, 211.859375 MB of memory in use. ENERGY: 1709000 613.4019 1780.3803 1717.6692 99.0646 -212402.0860 18575.8167 0.0000 0.0000 34605.7501 -155010.0031 300.1190 -189615.7532 -154915.6294 300.0529 151.0730 188.5281 561799.5115 -4.8871 -4.8196 PRESSURE: 1710000 146.438 87.4124 53.2295 87.4129 188.44 44.6744 53.2293 44.6742 -9.11283 GPRESSURE: 1710000 119.21 132.904 112.334 42.1148 292.365 2.42063 60.9246 99.5674 11.6564 PRESSAVG: 1710000 -29.3394 -8.18747 -12.8777 -8.18746 22.3753 -15.8198 -12.8777 -15.8198 3.20779 GPRESSAVG: 1710000 -29.3196 -7.91358 -12.6182 -8.36086 22.4539 -15.9824 -13.2873 -15.6543 3.19652 TIMING: 1710000 CPU: 4446.31, 0.00256864/step Wall: 4446.31, 0.00256864/step, 5.915 hours remaining, 211.859375 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: 1710000 626.9053 1839.4191 1741.8015 96.5885 -212428.9363 18215.3611 0.0000 0.0000 34842.3080 -155066.5528 302.1706 -189908.8609 -154970.0292 300.0491 108.5885 141.0769 560141.2284 -1.2521 -1.2230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1710000 WRITING COORDINATES TO DCD FILE MD.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 -218.745 122.996 -191.933 122.996 -156.196 -4.72065 -191.932 -4.71886 57.2199 GPRESSURE: 1711000 -199.58 164.467 -235.566 83.064 -57.4417 -17.1792 -131.359 -1.84826 54.6479 PRESSAVG: 1711000 9.41077 -11.2831 19.8003 -11.2831 17.5542 25.5933 19.8003 25.5932 -26.2054 GPRESSAVG: 1711000 9.40179 -11.5137 20.0464 -11.4633 17.6582 25.9699 19.4699 25.0878 -26.1985 TIMING: 1711000 CPU: 4448.89, 0.00257992/step Wall: 4448.89, 0.00257992/step, 5.94026 hours remaining, 211.984375 MB of memory in use. ENERGY: 1711000 630.4582 1823.8923 1729.6577 98.0309 -212007.1014 18076.2627 0.0000 0.0000 34592.7657 -155056.0338 300.0064 -189648.7994 -154952.1687 300.5890 -105.9067 -67.4578 562774.1104 0.2532 0.2872 PRESSURE: 1712000 -134.366 -68.2527 132.634 -68.2524 -426.203 82.7685 132.633 82.768 -54.0097 GPRESSURE: 1712000 -136.993 -59.8289 96.8295 -105.458 -368.53 107.38 58.34 114.937 -25.4281 PRESSAVG: 1712000 -0.639287 -12.6617 -0.116146 -12.6616 -3.94737 33.469 -0.116139 33.469 5.39266 GPRESSAVG: 1712000 -1.08542 -12.3936 -0.430454 -12.3027 -4.00559 33.4803 0.00397843 33.5945 5.75596 TIMING: 1712000 CPU: 4451.46, 0.0025727/step Wall: 4451.46, 0.0025727/step, 5.92293 hours remaining, 211.984375 MB of memory in use. ENERGY: 1712000 613.7180 1759.3443 1724.9068 105.1132 -212246.2543 18103.0115 0.0000 0.0000 34497.9316 -155442.2290 299.1840 -189940.1606 -155351.6205 299.5714 -204.8595 -176.9838 560895.2727 0.2687 0.2217 LDB: ============= START OF LOAD BALANCING ============== 4455.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4455.5 LDB: =============== DONE WITH MIGRATION ================ 4455.5 LDB: ============= START OF LOAD BALANCING ============== 4455.76 LDB: Largest compute 5795 load 0.023839 is 20.0% of average load 0.119026 LDB: Average compute 0.001331 is 1.1% of average load 0.119026 LDB: TIME 4455.76 LOAD: AVG 0.119026 MAX 0.169975 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 4455.76 LOAD: AVG 0.119026 MAX 0.169975 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 4455.76 LOAD: AVG 0.119026 MAX 0.169975 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: ============== END OF LOAD BALANCING =============== 4455.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4455.77 PRESSURE: 1713000 -44.3576 -76.2265 70.4415 -76.226 -163.043 -45.4801 70.4427 -45.4796 -88.4362 GPRESSURE: 1713000 -14.2859 -43.4069 91.5329 -71.918 -103.743 -26.8558 52.6486 -2.686 -84.7432 PRESSAVG: 1713000 5.73024 13.5712 24.4175 13.5712 3.17553 19.0011 24.4175 19.001 -4.61779 GPRESSAVG: 1713000 5.92517 13.4918 24.4928 13.4042 3.19787 19.042 24.3013 19.1299 -4.74292 TIMING: 1713000 CPU: 4454.04, 0.00258333/step Wall: 4454.04, 0.00258333/step, 5.94668 hours remaining, 210.714844 MB of memory in use. ENERGY: 1713000 624.9073 1744.9888 1745.9190 97.2569 -212496.1351 18231.8154 0.0000 0.0000 34659.6271 -155391.6206 300.5863 -190051.2476 -155295.7122 299.0969 -98.6122 -67.5909 561095.2615 1.4293 1.4600 PRESSURE: 1714000 -28.1439 -100.21 125.317 -100.21 18.3998 46.7223 125.317 46.7214 -32.1794 GPRESSURE: 1714000 50.1086 -226.118 138.112 12.0627 32.5297 38.785 130.097 50.0021 -16.5893 PRESSAVG: 1714000 44.9418 -11.7465 39.1867 -11.7465 -67.8147 -10.2283 39.1868 -10.2283 13.8626 GPRESSAVG: 1714000 45.2915 -11.9376 38.8039 -11.422 -67.8612 -10.2279 39.3412 -10.33 13.6835 TIMING: 1714000 CPU: 4456.61, 0.00256581/step Wall: 4456.61, 0.00256581/step, 5.90563 hours remaining, 210.714844 MB of memory in use. ENERGY: 1714000 623.3015 1822.1071 1726.4137 100.2112 -212405.7211 18367.5977 0.0000 0.0000 34512.0642 -155254.0258 299.3065 -189766.0899 -155160.2012 299.1474 -13.9745 22.0163 563280.1998 -3.0034 -2.9621 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1715000 WRITING COORDINATES TO RESTART FILE AT STEP 1715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1715000 -27.2525 -41.6143 0.0528669 -41.6147 114.88 66.8667 0.0521502 66.865 284.234 GPRESSURE: 1715000 42.7731 -113.185 -78.7654 -56.6651 109.102 135.019 19.4802 41.7265 313.308 PRESSAVG: 1715000 15.0384 26.5432 12.4347 26.5433 -1.78444 -0.983927 12.4347 -0.983878 6.24647 GPRESSAVG: 1715000 14.6419 26.3033 13.1421 26.4415 -1.7251 -1.22232 12.5693 -0.778461 6.20067 TIMING: 1715000 CPU: 4459.43, 0.00282074/step Wall: 4459.43, 0.00282074/step, 6.49163 hours remaining, 210.714844 MB of memory in use. ENERGY: 1715000 617.2435 1784.0303 1749.0856 110.6563 -212321.2275 18239.5767 0.0000 0.0000 34562.2829 -155258.3523 299.7420 -189820.6352 -155166.6519 299.6341 123.9537 155.0611 559931.9238 6.5001 6.3725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1715000 PRESSURE: 1716000 -201.814 79.3615 83.5829 79.3612 -82.2024 0.715727 83.5821 0.714986 -202.411 GPRESSURE: 1716000 -213.104 83.6897 56.727 108.411 -70.6052 15.4301 61.7206 -77.9044 -95.0218 PRESSAVG: 1716000 -7.26014 15.7477 -4.10048 15.7477 8.98768 13.0221 -4.10047 13.0221 6.78304 GPRESSAVG: 1716000 -6.9388 16.1061 -4.38674 15.8985 8.88254 13.6693 -4.20101 12.9034 6.7146 TIMING: 1716000 CPU: 4462.01, 0.00258275/step Wall: 4462.01, 0.00258275/step, 5.94321 hours remaining, 210.714844 MB of memory in use. ENERGY: 1716000 600.2414 1791.7308 1744.5041 98.6807 -212139.2673 18033.0979 0.0000 0.0000 34519.0009 -155352.0114 299.3667 -189871.0124 -155256.6378 299.8761 -162.1425 -126.2437 562498.3169 2.8369 2.8861 LDB: ============= START OF LOAD BALANCING ============== 4466.05 LDB: ============== END OF LOAD BALANCING =============== 4466.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4466.05 LDB: ============= START OF LOAD BALANCING ============== 4466.31 LDB: Largest compute 5795 load 0.022446 is 18.8% of average load 0.119111 LDB: Average compute 0.001342 is 1.1% of average load 0.119111 LDB: TIME 4466.31 LOAD: AVG 0.119111 MAX 0.168541 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.203 MB LDB: TIME 4466.31 LOAD: AVG 0.119111 MAX 0.168541 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: TIME 4466.31 LOAD: AVG 0.119111 MAX 0.168541 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4466.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4466.32 PRESSURE: 1717000 175.943 -20.5907 159.419 -20.5901 100.135 -55.5573 159.419 -55.5581 205.427 GPRESSURE: 1717000 244.78 -82.3566 140.87 -36.3392 105.13 -64.8358 187.255 -46.676 235.986 PRESSAVG: 1717000 -26.0505 3.73723 -0.50695 3.73723 -2.32136 32.5021 -0.506939 32.5022 15.2738 GPRESSAVG: 1717000 -26.2301 3.76398 -0.398091 3.94273 -2.24401 32.6723 -0.531516 32.3648 15.2873 TIMING: 1717000 CPU: 4464.59, 0.00258255/step Wall: 4464.59, 0.00258255/step, 5.94202 hours remaining, 211.738281 MB of memory in use. ENERGY: 1717000 602.2956 1758.1395 1756.7902 103.3767 -212433.5195 18447.3665 0.0000 0.0000 34355.4934 -155410.0577 297.9487 -189765.5510 -155320.9710 299.2309 160.5014 195.2985 561108.0957 -4.3660 -4.3956 PRESSURE: 1718000 -225.6 50.6497 -151.947 50.6512 -82.0398 -40.2101 -151.947 -40.2087 111.654 GPRESSURE: 1718000 -176.465 14.1742 -150.761 135.352 11.5358 -7.80067 -213.126 -93.2931 82.4289 PRESSAVG: 1718000 -24.0173 10.5148 -7.60921 10.5148 12.8148 7.56703 -7.6092 7.56707 5.47378 GPRESSAVG: 1718000 -23.7618 10.7067 -7.94247 10.0619 12.73 7.05497 -7.91773 7.55116 5.20289 TIMING: 1718000 CPU: 4467.16, 0.00256877/step Wall: 4467.16, 0.00256877/step, 5.9096 hours remaining, 211.937500 MB of memory in use. ENERGY: 1718000 638.4416 1783.0968 1728.9004 108.0645 -212277.7279 18153.8622 0.0000 0.0000 34436.2630 -155429.0994 298.6491 -189865.3625 -155328.8457 298.7258 -65.3287 -27.5000 562374.6314 -1.9096 -1.9430 PRESSURE: 1719000 103.246 -84.1435 18.8003 -84.1441 260.395 47.0659 18.7997 47.067 182.896 GPRESSURE: 1719000 201.344 -95.824 -55.2049 -92.407 232.096 46.8596 -2.81914 100.453 209.051 PRESSAVG: 1719000 -12.1095 -4.96208 10.9306 -4.96208 24.5113 -15.6142 10.9305 -15.6141 -9.45687 GPRESSAVG: 1719000 -12.2926 -4.75998 11.6424 -4.9542 24.5932 -15.4009 10.7085 -15.4856 -9.40264 TIMING: 1719000 CPU: 4469.74, 0.00257768/step Wall: 4469.74, 0.00257768/step, 5.92939 hours remaining, 211.937500 MB of memory in use. ENERGY: 1719000 591.5048 1721.3313 1754.4508 99.9206 -212382.0674 18423.2591 0.0000 0.0000 34633.5476 -155158.0532 300.3601 -189791.6008 -155058.7661 299.0923 182.1789 214.1635 560078.9602 0.9817 0.9660 PRESSURE: 1720000 56.6013 120.469 -95.4357 120.469 157.497 219.105 -95.4344 219.105 -107.658 GPRESSURE: 1720000 106.999 49.9721 -72.0334 106.409 176.226 134.403 -96.2233 348.124 -67.4517 PRESSAVG: 1720000 -5.70311 -9.29688 -12.8585 -9.29686 21.3711 -8.31156 -12.8584 -8.31154 -14.8938 GPRESSAVG: 1720000 -5.59832 -9.48979 -12.9559 -9.03494 21.4337 -7.86302 -12.7929 -8.27014 -14.9406 TIMING: 1720000 CPU: 4472.32, 0.00257576/step Wall: 4472.32, 0.00257576/step, 5.92426 hours remaining, 211.937500 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: 1720000 576.6254 1748.6862 1737.4481 103.4175 -212298.2875 18271.0491 0.0000 0.0000 34481.1470 -155379.9141 299.0384 -189861.0611 -155287.7843 299.8895 35.4803 71.9245 560681.6769 0.2581 0.2983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1720000 WRITING COORDINATES TO DCD FILE MD.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 ============== 4476.53 LDB: ============== END OF LOAD BALANCING =============== 4476.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4476.53 LDB: ============= START OF LOAD BALANCING ============== 4476.79 LDB: Largest compute 5795 load 0.021925 is 18.4% of average load 0.119077 LDB: Average compute 0.001340 is 1.1% of average load 0.119077 LDB: TIME 4476.79 LOAD: AVG 0.119077 MAX 0.169985 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 4476.8 LOAD: AVG 0.119077 MAX 0.169985 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.305 MB LDB: TIME 4476.8 LOAD: AVG 0.119077 MAX 0.169985 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.305 MB LDB: ============== END OF LOAD BALANCING =============== 4476.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4476.8 PRESSURE: 1721000 -232.889 -67.6903 -15.9747 -67.6896 -145.444 63.9363 -15.974 63.9362 -223.105 GPRESSURE: 1721000 -238.597 -66.5569 -109.998 -53.4435 -115.684 101.949 43.0704 -5.63741 -160.699 PRESSAVG: 1721000 -7.56076 -7.2508 -21.1117 -7.25084 -4.00666 39.001 -21.1117 39.001 14.3952 GPRESSAVG: 1721000 -7.57422 -7.36315 -21.3548 -7.11233 -3.73943 39.1161 -20.5199 38.4511 14.3304 TIMING: 1721000 CPU: 4475.09, 0.00277204/step Wall: 4475.09, 0.00277204/step, 6.37493 hours remaining, 211.484375 MB of memory in use. ENERGY: 1721000 570.4312 1766.0799 1728.1173 99.8035 -212080.9197 17865.4480 0.0000 0.0000 34853.3122 -155197.7276 302.2660 -190051.0398 -155093.0421 298.9914 -200.4794 -171.6602 561306.4558 0.9426 1.0056 PRESSURE: 1722000 -34.2999 -6.08108 48.7928 -6.08115 -37.4162 -27.3102 48.793 -27.3093 -53.5277 GPRESSURE: 1722000 45.2892 11.2949 113.488 83.1671 -40.6261 -104.537 27.4374 -53.4738 -21.1446 PRESSAVG: 1722000 16.81 1.13201 11.5759 1.13203 -1.60589 15.7345 11.5759 15.7344 -7.18111 GPRESSAVG: 1722000 16.9259 0.906423 11.7914 0.958587 -1.73097 15.1585 11.3307 16.1131 -7.37276 TIMING: 1722000 CPU: 4477.67, 0.00258058/step Wall: 4477.67, 0.00258058/step, 5.9339 hours remaining, 211.550781 MB of memory in use. ENERGY: 1722000 590.5662 1814.0319 1719.1488 108.2101 -212364.7400 18305.3914 0.0000 0.0000 34434.1015 -155393.2900 298.6304 -189827.3916 -155293.8820 299.2545 -41.7479 -5.4938 563254.3977 2.6743 2.6074 PRESSURE: 1723000 67.9126 164.301 57.0206 164.302 -81.0808 149.552 57.0209 149.551 70.0224 GPRESSURE: 1723000 109.446 94.2077 150.745 162.305 -17.393 115.939 21.6001 182.702 55.3598 PRESSAVG: 1723000 -1.56428 26.0211 9.08577 26.0211 -7.30858 -3.67382 9.08574 -3.67386 -1.65424 GPRESSAVG: 1723000 -1.79619 26.0178 9.6369 25.96 -7.24627 -3.41671 8.60712 -3.56263 -1.63018 TIMING: 1723000 CPU: 4480.25, 0.00258193/step Wall: 4480.25, 0.00258193/step, 5.93628 hours remaining, 211.550781 MB of memory in use. ENERGY: 1723000 593.8802 1744.2425 1704.3787 103.3912 -212076.6976 18259.2658 0.0000 0.0000 34639.9293 -155031.6100 300.4154 -189671.5393 -154939.2170 299.4355 18.9514 49.1376 562239.9956 -3.5090 -3.5575 PRESSURE: 1724000 126.064 179.152 75.9548 179.153 34.7245 113.227 75.9542 113.227 58.5083 GPRESSURE: 1724000 136.33 201.737 94.0026 201.253 107.718 170.763 46.1896 161.037 72.9867 PRESSAVG: 1724000 1.1585 30.017 7.38779 30.017 -9.41623 6.00941 7.38783 6.00943 1.41375 GPRESSAVG: 1724000 1.29497 30.4148 6.95083 29.4437 -9.22777 5.86948 7.61653 5.56761 1.03235 TIMING: 1724000 CPU: 4482.83, 0.00257832/step Wall: 4482.83, 0.00257832/step, 5.92727 hours remaining, 211.550781 MB of memory in use. ENERGY: 1724000 613.8286 1752.0212 1728.9031 106.0871 -212064.3431 18212.7365 0.0000 0.0000 34316.0178 -155334.7488 297.6063 -189650.7666 -155239.4732 299.1397 73.0991 105.6783 561699.1432 -2.2813 -2.3001 LDB: ============= START OF LOAD BALANCING ============== 4486.87 LDB: ============== END OF LOAD BALANCING =============== 4486.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4486.87 LDB: ============= START OF LOAD BALANCING ============== 4487.13 LDB: Largest compute 5795 load 0.022473 is 18.9% of average load 0.119055 LDB: Average compute 0.001332 is 1.1% of average load 0.119055 LDB: TIME 4487.13 LOAD: AVG 0.119055 MAX 0.167912 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.566 MB LDB: TIME 4487.13 LOAD: AVG 0.119055 MAX 0.167912 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.77 MB LDB: TIME 4487.13 LOAD: AVG 0.119055 MAX 0.167912 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.77 MB LDB: ============== END OF LOAD BALANCING =============== 4487.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4487.14 WRITING COORDINATES TO DCD FILE MD.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: 1725000 25.1147 -123.071 -1.56706 -123.07 147.043 37.9147 -1.56812 37.9156 -23.4574 GPRESSURE: 1725000 84.5172 -49.5395 62.9663 -188.24 143.358 -0.276659 59.9384 14.5771 8.18431 PRESSAVG: 1725000 40.1632 -5.4865 16.5719 -5.48646 -14.0258 28.3262 16.5719 28.3262 -3.59188 GPRESSAVG: 1725000 40.1904 -4.87381 16.5923 -5.68041 -14.1004 28.3472 16.4532 28.7664 -3.39856 TIMING: 1725000 CPU: 4485.73, 0.00289681/step Wall: 4485.73, 0.00289681/step, 6.65863 hours remaining, 211.660156 MB of memory in use. ENERGY: 1725000 604.2037 1819.9282 1745.0289 92.3213 -212356.5716 18361.6415 0.0000 0.0000 34764.6192 -154968.8288 301.4968 -189733.4480 -154876.9551 300.4671 49.5668 78.6865 562646.2698 7.5152 7.5638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1725000 PRESSURE: 1726000 188.883 68.6787 -37.6232 68.679 -31.6558 141.399 -37.6231 141.4 -82.7303 GPRESSURE: 1726000 208.952 58.3784 -14.8169 99.2784 -26.5493 55.7529 -119.564 158.946 -5.01734 PRESSAVG: 1726000 39.2668 9.93022 4.88061 9.93021 -15.7519 29.1946 4.88062 29.1946 -12.1987 GPRESSAVG: 1726000 39.2466 9.17479 4.82153 10.2036 -15.6765 29.0863 4.77707 28.9571 -12.2011 TIMING: 1726000 CPU: 4488.32, 0.00258954/step Wall: 4488.32, 0.00258954/step, 5.95162 hours remaining, 211.660156 MB of memory in use. ENERGY: 1726000 601.0757 1781.1254 1753.5949 97.1664 -212174.3648 18331.9172 0.0000 0.0000 34554.4339 -155055.0512 299.6740 -189609.4851 -154962.1522 300.1420 24.8322 59.1284 561665.3365 3.7720 3.7897 PRESSURE: 1727000 -99.8599 48.9277 83.6892 48.9274 -302.208 -62.6882 83.6887 -62.6887 103.716 GPRESSURE: 1727000 -34.102 121.321 98.4524 37.872 -257.391 -91.7349 107.103 -52.0054 92.5426 PRESSAVG: 1727000 -4.96215 -1.19552 3.89559 -1.19554 27.0547 0.505465 3.89558 0.505485 -11.1951 GPRESSAVG: 1727000 -5.07126 -1.69866 3.70148 -1.01976 27.0413 0.854936 4.34713 0.233877 -11.3496 TIMING: 1727000 CPU: 4490.89, 0.00257813/step Wall: 4490.89, 0.00257813/step, 5.9247 hours remaining, 211.660156 MB of memory in use. ENERGY: 1727000 602.2082 1774.8874 1714.2473 103.4091 -212387.4314 18255.2344 0.0000 0.0000 34585.0530 -155352.3919 299.9395 -189937.4449 -155260.6051 299.4533 -99.4506 -66.3169 561930.7587 3.6325 3.5402 PRESSURE: 1728000 84.0568 4.46412 -17.4606 4.46501 -7.22069 -215.681 -17.4615 -215.683 51.2545 GPRESSURE: 1728000 81.0381 64.1675 61.3214 -89.1732 99.868 -230.371 -16.533 -296.865 44.1873 PRESSAVG: 1728000 12.9199 -5.84557 14.003 -5.84557 -19.0093 -32.0246 14.0029 -32.0246 1.65697 GPRESSAVG: 1728000 13.2707 -5.48178 14.3023 -6.4459 -19.2742 -31.815 14.1788 -32.0618 1.75972 TIMING: 1728000 CPU: 4493.47, 0.00257591/step Wall: 4493.47, 0.00257591/step, 5.91886 hours remaining, 211.660156 MB of memory in use. ENERGY: 1728000 603.5936 1791.2201 1740.7254 92.5920 -212557.9317 18301.6096 0.0000 0.0000 34433.0701 -155595.1209 298.6214 -190028.1910 -155505.7768 299.0753 42.6969 75.0312 560840.9027 -1.4775 -1.4146 LDB: ============= START OF LOAD BALANCING ============== 4497.51 LDB: ============== END OF LOAD BALANCING =============== 4497.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4497.51 LDB: ============= START OF LOAD BALANCING ============== 4497.77 LDB: Largest compute 5795 load 0.021169 is 17.8% of average load 0.119074 LDB: Average compute 0.001323 is 1.1% of average load 0.119074 LDB: TIME 4497.77 LOAD: AVG 0.119074 MAX 0.165301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.824 MB LDB: TIME 4497.77 LOAD: AVG 0.119074 MAX 0.165301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.895 MB LDB: TIME 4497.77 LOAD: AVG 0.119074 MAX 0.165301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4497.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4497.78 PRESSURE: 1729000 -202.753 -177.03 71.7272 -177.03 -184.505 39.4966 71.7285 39.4989 13.0718 GPRESSURE: 1729000 -128.349 -163.559 131.836 -119.423 -150.917 31.735 18.3446 -20.5765 16.0669 PRESSAVG: 1729000 -42.6583 -42.6847 13.6363 -42.6847 15.294 11.2368 13.6363 11.2368 22.3372 GPRESSAVG: 1729000 -42.3266 -42.3023 13.4821 -42.4316 15.0618 11.1563 12.9911 11.2205 22.2175 TIMING: 1729000 CPU: 4496.06, 0.00258757/step Wall: 4496.06, 0.00258757/step, 5.94494 hours remaining, 210.371094 MB of memory in use. ENERGY: 1729000 598.8689 1768.2134 1739.8475 86.7153 -211938.0656 18000.4490 0.0000 0.0000 34481.9455 -155262.0261 299.0453 -189743.9715 -155162.8623 299.3890 -124.7286 -87.7330 562204.8429 -1.6757 -1.6824 PRESSURE: 1730000 39.9479 8.6622 33.9541 8.66151 55.7927 -112.303 33.953 -112.302 162.973 GPRESSURE: 1730000 52.0857 19.1172 15.2334 8.61993 77.1819 -143.789 -26.2025 -104.483 231.911 PRESSAVG: 1730000 8.88971 11.7161 18.118 11.7161 -27.3231 7.03803 18.118 7.03798 20.0594 GPRESSAVG: 1730000 8.5405 11.369 18.3012 11.5946 -26.9522 6.80139 18.415 7.14271 20.138 TIMING: 1730000 CPU: 4498.64, 0.00257912/step Wall: 4498.64, 0.00257912/step, 5.92482 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: 1730000 591.1452 1726.8039 1759.0513 104.8781 -212389.8331 18342.4638 0.0000 0.0000 34593.1084 -155272.3822 300.0094 -189865.4906 -155179.9461 299.3998 86.2379 120.3929 561653.2101 0.5420 0.5755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1730000 WRITING COORDINATES TO DCD FILE MD.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 340.819 -154.372 -37.6406 -154.373 382.545 -134.884 -37.6399 -134.884 223.342 GPRESSURE: 1731000 377.501 -71.0817 -4.90634 -160.928 418.346 -219.709 34.3869 -67.777 242.941 PRESSAVG: 1731000 -4.03073 -13.8453 -2.61302 -13.8453 -11.2546 -0.346549 -2.61302 -0.346535 8.7715 GPRESSAVG: 1731000 -3.87587 -13.9376 -3.02395 -13.8926 -11.6051 0.159763 -2.3859 -0.424025 9.10196 TIMING: 1731000 CPU: 4501.24, 0.00260041/step Wall: 4501.24, 0.00260041/step, 5.97301 hours remaining, 210.570312 MB of memory in use. ENERGY: 1731000 570.1104 1830.3707 1738.1030 96.3842 -212801.7324 18611.5597 0.0000 0.0000 34641.6411 -155313.5633 300.4303 -189955.2044 -155221.1218 299.3641 315.5688 346.2625 560741.2889 -2.1713 -2.1263 PRESSURE: 1732000 -131.227 -17.154 -127.299 -17.1538 -116.125 85.0847 -127.3 85.0852 -38.3133 GPRESSURE: 1732000 -87.8761 23.1461 -99.47 9.26486 -130.499 71.7443 -85.2386 62.3703 45.9362 PRESSAVG: 1732000 -4.33999 -31.8513 -5.16416 -31.8512 -8.01633 -13.2647 -5.16415 -13.2647 6.29856 GPRESSAVG: 1732000 -4.41732 -31.8008 -4.79065 -31.6457 -8.04999 -13.711 -5.46867 -13.159 6.32433 TIMING: 1732000 CPU: 4503.81, 0.00257726/step Wall: 4503.81, 0.00257726/step, 5.9191 hours remaining, 210.570312 MB of memory in use. ENERGY: 1732000 605.0435 1785.2926 1753.8115 101.5440 -212123.2606 18150.8005 0.0000 0.0000 34705.4960 -155021.2724 300.9841 -189726.7684 -154919.5874 299.9464 -95.2219 -57.4796 563335.9789 -2.0193 -2.0477 LDB: ============= START OF LOAD BALANCING ============== 4507.85 LDB: ============== END OF LOAD BALANCING =============== 4507.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4507.86 LDB: ============= START OF LOAD BALANCING ============== 4508.11 LDB: Largest compute 5795 load 0.021968 is 18.5% of average load 0.119047 LDB: Average compute 0.001327 is 1.1% of average load 0.119047 LDB: TIME 4508.12 LOAD: AVG 0.119047 MAX 0.166386 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.113 MB LDB: TIME 4508.12 LOAD: AVG 0.119047 MAX 0.166387 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.184 MB LDB: TIME 4508.12 LOAD: AVG 0.119047 MAX 0.166387 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4508.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4508.12 PRESSURE: 1733000 -184.201 10.2355 103.082 10.2366 -280.699 108.319 103.082 108.32 -220.089 GPRESSURE: 1733000 -142.8 69.1366 -28.3923 32.846 -259.344 78.946 106.17 87.1213 -182.678 PRESSAVG: 1733000 -30.8361 -26.1705 4.96543 -26.1704 -4.86024 -19.7636 4.96545 -19.7636 30.9382 GPRESSAVG: 1733000 -30.844 -26.2909 5.10746 -26.4013 -4.47442 -19.8216 5.15857 -19.7001 30.8 TIMING: 1733000 CPU: 4506.4, 0.00258362/step Wall: 4506.4, 0.00258362/step, 5.933 hours remaining, 211.281250 MB of memory in use. ENERGY: 1733000 621.5628 1766.1264 1761.4724 110.5496 -212029.4236 18027.1787 0.0000 0.0000 34606.0807 -155136.4530 300.1219 -189742.5336 -155040.8342 300.3035 -228.3298 -194.9404 562311.6664 -1.5860 -1.5061 PRESSURE: 1734000 -202.167 83.2796 35.7136 83.2801 91.6111 -137.416 35.7136 -137.417 -35.1094 GPRESSURE: 1734000 -150.217 45.2396 116.28 31.4194 142.318 -96.7507 -30.8849 -102.076 -25.7599 PRESSAVG: 1734000 -2.2616 -3.27962 10.6133 -3.2796 17.7417 17.8157 10.6133 17.8157 3.729 GPRESSAVG: 1734000 -1.99875 -3.45465 10.4024 -3.43686 17.7414 17.7933 10.6911 17.2628 3.46258 TIMING: 1734000 CPU: 4508.97, 0.00257072/step Wall: 4508.97, 0.00257072/step, 5.90266 hours remaining, 211.351562 MB of memory in use. ENERGY: 1734000 653.0953 1858.0545 1777.6437 107.7078 -212478.8861 18361.5602 0.0000 0.0000 34564.5971 -155156.2274 299.7621 -189720.8246 -155063.3350 299.9601 -48.5550 -11.2197 562145.0373 6.4030 6.4017 PRESSURE: 1735000 -72.8594 -124.805 0.419266 -124.805 -74.6185 -115.401 0.419211 -115.402 17.4428 GPRESSURE: 1735000 -42.9549 -128.553 33.875 -38.4296 -17.7494 -65.2217 -116.365 -73.2696 34.681 PRESSAVG: 1735000 12.9473 -7.79897 1.73013 -7.799 13.411 9.40538 1.73011 9.40536 -24.0197 GPRESSAVG: 1735000 12.723 -8.27499 1.91585 -7.63397 13.3711 9.84947 1.96328 10.1705 -23.9271 TIMING: 1735000 CPU: 4511.54, 0.00257043/step Wall: 4511.54, 0.00257043/step, 5.90128 hours remaining, 211.351562 MB of memory in use. ENERGY: 1735000 593.2693 1724.1105 1751.5184 100.0302 -212203.6821 18269.3315 0.0000 0.0000 34759.8676 -155005.5546 301.4556 -189765.4221 -154901.1677 299.9550 -43.3450 -8.6744 562807.7560 0.7795 0.7223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1735000 WRITING COORDINATES TO DCD FILE MD.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 -129.877 -23.687 8.22416 -23.6869 -152.625 -22.5883 8.22469 -22.5884 -128.41 GPRESSURE: 1736000 -99.3991 -59.3379 30.7272 -5.78358 -85.0277 -102.473 4.52921 93.2583 -136.242 PRESSAVG: 1736000 3.24361 -24.9027 -42.7481 -24.9027 -2.03545 -8.73045 -42.7481 -8.73043 -2.18976 GPRESSAVG: 1736000 3.16139 -24.1291 -42.9047 -25.0126 -2.05831 -8.96695 -42.5084 -9.02103 -2.0933 TIMING: 1736000 CPU: 4514.21, 0.00266658/step Wall: 4514.21, 0.00266658/step, 6.12127 hours remaining, 211.351562 MB of memory in use. ENERGY: 1736000 579.5252 1743.9366 1742.7782 118.0100 -212049.1894 18063.8695 0.0000 0.0000 34287.5271 -155513.5427 297.3592 -189801.0698 -155414.8690 299.5258 -136.9708 -106.8895 564799.1703 -0.3272 -0.3301 LDB: ============= START OF LOAD BALANCING ============== 4518.24 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4518.24 LDB: =============== DONE WITH MIGRATION ================ 4518.25 LDB: ============= START OF LOAD BALANCING ============== 4518.5 LDB: Largest compute 5795 load 0.020638 is 17.3% of average load 0.119125 LDB: Average compute 0.001326 is 1.1% of average load 0.119125 LDB: TIME 4518.51 LOAD: AVG 0.119125 MAX 0.168726 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.801 MB LDB: TIME 4518.51 LOAD: AVG 0.119125 MAX 0.168726 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.801 MB LDB: TIME 4518.51 LOAD: AVG 0.119125 MAX 0.168726 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.801 MB LDB: ============== END OF LOAD BALANCING =============== 4518.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4518.51 PRESSURE: 1737000 46.2987 -5.15133 -78.6613 -5.15146 39.3187 40.4091 -78.6611 40.409 -157.499 GPRESSURE: 1737000 96.3839 -37.0181 -160.002 10.1402 33.1685 -1.70962 28.7537 -59.7933 -95.7216 PRESSAVG: 1737000 42.6564 -0.175207 2.97243 -0.175206 5.15863 -6.29699 2.97242 -6.29701 -35.1119 GPRESSAVG: 1737000 42.8645 -0.79573 2.77135 -0.107687 4.96635 -6.2606 2.88397 -6.78937 -35.072 TIMING: 1737000 CPU: 4516.79, 0.00258401/step Wall: 4516.79, 0.00258401/step, 5.93101 hours remaining, 211.605469 MB of memory in use. ENERGY: 1737000 634.3824 1762.7806 1745.4882 96.8277 -212471.9569 18292.1768 0.0000 0.0000 34441.2158 -155499.0854 298.6921 -189940.3012 -155401.3433 299.0688 -23.9606 11.2769 561371.9731 4.2344 4.2529 PRESSURE: 1738000 -260.905 -51.9885 -77.4533 -51.988 -362.984 14.9181 -77.4556 14.9174 -231.434 GPRESSURE: 1738000 -231.39 -11.8136 -150.326 -35.2368 -361.186 32.7922 51.889 -50.4746 -175.998 PRESSAVG: 1738000 15.6545 21.074 -8.4985 21.074 11.6389 0.83369 -8.49843 0.833689 0.478171 GPRESSAVG: 1738000 15.477 21.4956 -8.18811 21.0441 11.8604 0.695002 -8.25805 1.39762 0.397884 TIMING: 1738000 CPU: 4519.36, 0.00256625/step Wall: 4519.36, 0.00256625/step, 5.88955 hours remaining, 211.675781 MB of memory in use. ENERGY: 1738000 603.7564 1778.2544 1754.8323 111.2173 -211754.1055 17567.9426 0.0000 0.0000 34290.3965 -155647.7059 297.3841 -189938.1023 -155554.0750 299.0928 -285.1074 -256.1914 561141.4259 9.2572 9.2451 PRESSURE: 1739000 73.2675 24.5471 -132.114 24.5452 -122.846 132.248 -132.112 132.247 -242.958 GPRESSURE: 1739000 47.4098 20.4951 -93.7707 83.5108 -111.554 122.859 -166.001 155.587 -128.491 PRESSAVG: 1739000 -30.0715 14.0977 -1.53342 14.0976 15.553 -16.1769 -1.53338 -16.1769 13.1515 GPRESSAVG: 1739000 -30.1865 13.9731 -1.69616 14.0418 15.3284 -16.3956 -1.82814 -15.7684 13.463 TIMING: 1739000 CPU: 4521.93, 0.00256991/step Wall: 4521.93, 0.00256991/step, 5.89723 hours remaining, 211.675781 MB of memory in use. ENERGY: 1739000 603.3153 1782.6920 1752.3640 102.4518 -212528.0816 18251.4350 0.0000 0.0000 34245.1530 -155790.6706 296.9917 -190035.8236 -155703.5412 297.8841 -97.5121 -64.2118 561010.0298 -0.4557 -0.4650 WRITING VELOCITIES TO RESTART FILE AT STEP 1740000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1740000 WRITING COORDINATES TO RESTART FILE AT STEP 1740000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1740000 -122.971 -72.012 -46.6115 -72.0124 32.3959 -218.117 -46.6108 -218.117 49.3969 GPRESSURE: 1740000 -6.41951 -79.0141 -27.953 -43.4542 56.0892 -149.363 -41.8403 -271.484 9.10033 PRESSAVG: 1740000 0.366719 -19.942 -31.4805 -19.9421 -15.2295 -5.16365 -31.4805 -5.1636 8.21446 GPRESSAVG: 1740000 0.542977 -20.0956 -31.1707 -19.6199 -14.7427 -5.45588 -31.4103 -5.61142 7.53582 TIMING: 1740000 CPU: 4524.51, 0.00258697/step Wall: 4524.51, 0.00258697/step, 5.93566 hours remaining, 211.675781 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: 1740000 610.8174 1803.6782 1722.6070 116.1587 -212816.6358 18343.6152 0.0000 0.0000 34526.0098 -155693.7495 299.4275 -190219.7592 -155600.6626 298.1888 -13.7259 19.5900 562478.4711 -2.2161 -2.2213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1740000 LDB: ============= START OF LOAD BALANCING ============== 4528.55 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4528.55 LDB: =============== DONE WITH MIGRATION ================ 4528.56 LDB: ============= START OF LOAD BALANCING ============== 4528.81 LDB: Largest compute 5797 load 0.021460 is 18.0% of average load 0.119039 LDB: Average compute 0.001333 is 1.1% of average load 0.119039 LDB: TIME 4528.82 LOAD: AVG 0.119039 MAX 0.167563 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.598 MB LDB: TIME 4528.82 LOAD: AVG 0.119039 MAX 0.167563 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.598 MB LDB: TIME 4528.82 LOAD: AVG 0.119039 MAX 0.167563 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4528.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4528.82 PRESSURE: 1741000 91.0235 18.398 -101.455 18.3968 -123.759 94.9911 -101.454 94.9914 -88.3516 GPRESSURE: 1741000 127.653 74.7348 -151.63 -70.0803 -44.6793 86.5228 -63.4456 104.05 -103.006 PRESSAVG: 1741000 -42.6613 21.8396 -30.6592 21.8397 35.1201 -8.41554 -30.6592 -8.41559 5.99069 GPRESSAVG: 1741000 -42.4495 21.5697 -30.5081 21.6772 34.6976 -8.5979 -31.0998 -8.24619 6.31274 TIMING: 1741000 CPU: 4527.1, 0.00258847/step Wall: 4527.1, 0.00258847/step, 5.93839 hours remaining, 212.117188 MB of memory in use. ENERGY: 1741000 598.6376 1731.2922 1699.0429 85.7067 -212428.5988 18206.5705 0.0000 0.0000 34514.5302 -155592.8186 299.3279 -190107.3488 -155500.7842 298.4419 -40.3623 -6.6774 561658.2629 -0.5168 -0.4797 PRESSURE: 1742000 -37.3581 61.0142 -152.617 61.0128 -152.685 -160.153 -152.616 -160.155 140.152 GPRESSURE: 1742000 -9.48251 21.4098 -150.819 3.83661 -81.3221 -223.067 -166.227 -141.681 141.594 PRESSAVG: 1742000 4.20204 -37.5224 -3.27558 -37.5224 -14.8846 -8.8766 -3.2756 -8.87664 8.17256 GPRESSAVG: 1742000 4.16841 -37.4483 -3.64441 -37.4525 -14.8398 -8.79977 -3.02293 -8.92194 8.04375 TIMING: 1742000 CPU: 4529.66, 0.00256154/step Wall: 4529.66, 0.00256154/step, 5.87589 hours remaining, 212.320312 MB of memory in use. ENERGY: 1742000 616.1713 1743.3120 1726.6904 106.2862 -212319.3965 18285.9290 0.0000 0.0000 34357.3012 -155483.7064 297.9643 -189841.0076 -155386.5884 298.8929 -16.6301 16.9298 561230.9373 -0.8367 -0.8759 PRESSURE: 1743000 -51.8883 11.7163 128.51 11.7167 141.736 -76.3391 128.509 -76.3396 12.112 GPRESSURE: 1743000 -13.3281 -12.0855 118.662 75.3342 161.349 -175.441 177.957 -27.1331 53.3915 PRESSAVG: 1743000 -21.5101 -9.53258 4.99397 -9.53263 -8.30811 -2.11612 4.99397 -2.11614 38.6351 GPRESSAVG: 1743000 -21.5111 -9.46411 5.29955 -9.63508 -7.97684 -2.29165 4.98227 -1.78592 38.4492 TIMING: 1743000 CPU: 4532.22, 0.00255938/step Wall: 4532.22, 0.00255938/step, 5.87023 hours remaining, 212.320312 MB of memory in use. ENERGY: 1743000 615.1609 1724.2892 1750.1473 88.3565 -212306.3783 18287.9177 0.0000 0.0000 34366.1590 -155474.3478 298.0412 -189840.5068 -155378.2839 298.9849 33.9865 67.1376 560624.7400 2.9390 2.9871 PRESSURE: 1744000 -98.6893 -1.02345 114.027 -1.02302 29.4358 -16.2374 114.026 -16.237 -318.938 GPRESSURE: 1744000 -94.0496 83.1588 73.0643 -39.1443 25.3851 -10.9664 167.796 45.7241 -218.007 PRESSAVG: 1744000 -3.301 24.5007 28.5832 24.5007 -9.00064 3.57796 28.5832 3.57801 17.558 GPRESSAVG: 1744000 -3.2936 24.5613 28.566 24.4237 -9.19151 4.28393 28.5352 3.32117 17.9109 TIMING: 1744000 CPU: 4534.79, 0.00256712/step Wall: 4534.79, 0.00256712/step, 5.88725 hours remaining, 212.320312 MB of memory in use. ENERGY: 1744000 618.1267 1768.0388 1716.6475 103.4455 -212372.8197 18227.2984 0.0000 0.0000 34528.2991 -155410.9636 299.4473 -189939.2627 -155321.7675 298.8150 -129.3970 -95.5570 562252.7399 1.7521 1.8086 LDB: ============= START OF LOAD BALANCING ============== 4538.83 LDB: ============== END OF LOAD BALANCING =============== 4538.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4538.83 LDB: ============= START OF LOAD BALANCING ============== 4539.08 LDB: Largest compute 5795 load 0.021003 is 17.6% of average load 0.119066 LDB: Average compute 0.001330 is 1.1% of average load 0.119066 LDB: TIME 4539.09 LOAD: AVG 0.119066 MAX 0.164951 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.449 MB LDB: TIME 4539.09 LOAD: AVG 0.119066 MAX 0.164951 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.449 MB LDB: TIME 4539.09 LOAD: AVG 0.119066 MAX 0.164951 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4539.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4539.09 PRESSURE: 1745000 40.6579 -25.9367 -105.556 -25.9372 263.143 -92.022 -105.557 -92.0227 -112.361 GPRESSURE: 1745000 89.1587 -49.0133 -65.3695 -124.626 289.085 -115.28 -93.5784 -72.8043 -82.3496 PRESSAVG: 1745000 14.6478 23.3659 10.9425 23.3658 -10.3223 -22.0387 10.9425 -22.0387 1.22302 GPRESSAVG: 1745000 14.5864 23.5466 10.7088 23.3471 -9.87181 -21.8685 10.9564 -21.8876 1.02168 TIMING: 1745000 CPU: 4537.37, 0.00258202/step Wall: 4537.37, 0.00258202/step, 5.92072 hours remaining, 212.765625 MB of memory in use. ENERGY: 1745000 613.1603 1753.1750 1736.9937 91.5345 -212482.1778 18434.2709 0.0000 0.0000 34841.0084 -155012.0351 302.1593 -189853.0435 -154919.4097 300.0244 63.8131 98.6313 561437.1009 1.8495 1.9121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1745000 WRITING COORDINATES TO DCD FILE MD.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 -72.6838 -37.4364 85.4032 -37.4363 -200.54 -12.6453 85.4037 -12.6452 -337.383 GPRESSURE: 1746000 -48.2185 -74.252 -17.0163 -24.2674 -160.72 17.0112 39.574 -43.4024 -282.866 PRESSAVG: 1746000 -4.26436 18.7685 -6.03703 18.7685 -1.21911 23.7703 -6.03704 23.7703 28.1978 GPRESSAVG: 1746000 -4.32573 18.4951 -6.05033 18.7493 -1.25277 23.1802 -5.75077 24.0248 28.479 TIMING: 1746000 CPU: 4539.96, 0.0025845/step Wall: 4539.96, 0.0025845/step, 5.92568 hours remaining, 212.968750 MB of memory in use. ENERGY: 1746000 588.7145 1766.6983 1759.9181 102.4732 -211528.7932 17884.7953 0.0000 0.0000 34679.9829 -154746.2107 300.7628 -189426.1936 -154649.0850 300.7217 -203.5355 -163.9350 562929.8611 7.5714 7.6335 PRESSURE: 1747000 160.953 120.155 183.904 120.155 328.849 -119.645 183.904 -119.645 264.689 GPRESSURE: 1747000 212.483 120.616 234.483 68.9266 343.181 -76.81 150.35 -156.023 298.918 PRESSAVG: 1747000 -16.4357 11.5905 -1.52953 11.5905 -7.47577 -33.1102 -1.52952 -33.1103 16.5855 GPRESSAVG: 1747000 -16.6749 11.5951 -1.28956 11.7574 -7.40277 -32.8177 -1.78038 -33.3526 16.9235 TIMING: 1747000 CPU: 4542.53, 0.00257278/step Wall: 4542.53, 0.00257278/step, 5.8981 hours remaining, 212.968750 MB of memory in use. ENERGY: 1747000 611.7612 1788.8175 1740.2827 97.1685 -212608.2138 18556.2424 0.0000 0.0000 34538.2752 -155275.6662 299.5338 -189813.9415 -155178.1170 299.5439 251.4972 284.8608 560573.7295 -2.4420 -2.3847 PRESSURE: 1748000 175.173 34.0769 -230.495 34.0772 137.206 22.7862 -230.495 22.7849 116.612 GPRESSURE: 1748000 233.109 -31.4262 -237.362 90.1376 131.835 -2.54414 -250.532 -0.0608441 152.804 PRESSAVG: 1748000 -6.01004 -41.1803 7.56418 -41.1804 -12.7523 -5.50751 7.56414 -5.50749 17.2082 GPRESSAVG: 1748000 -5.85683 -41.4541 7.31552 -40.6869 -12.8019 -5.23903 7.55787 -5.38345 17.0377 TIMING: 1748000 CPU: 4545.09, 0.00256461/step Wall: 4545.09, 0.00256461/step, 5.87865 hours remaining, 212.968750 MB of memory in use. ENERGY: 1748000 596.0088 1817.4870 1745.6819 97.2583 -212442.0752 18465.4758 0.0000 0.0000 34338.0035 -155382.1599 297.7970 -189720.1634 -155287.2767 299.5098 142.9968 172.5829 561630.6092 -0.5180 -0.5404 LDB: ============= START OF LOAD BALANCING ============== 4549.13 LDB: ============== END OF LOAD BALANCING =============== 4549.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4549.13 LDB: ============= START OF LOAD BALANCING ============== 4549.39 LDB: Largest compute 5795 load 0.022025 is 18.5% of average load 0.119115 LDB: Average compute 0.001333 is 1.1% of average load 0.119115 LDB: TIME 4549.39 LOAD: AVG 0.119115 MAX 0.169228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 4549.39 LOAD: AVG 0.119115 MAX 0.169228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: TIME 4549.39 LOAD: AVG 0.119115 MAX 0.169228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: ============== END OF LOAD BALANCING =============== 4549.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4549.4 PRESSURE: 1749000 -113.827 91.7722 -91.4887 91.7721 22.2761 125.054 -91.4874 125.053 -295.969 GPRESSURE: 1749000 -81.9069 67.0107 -94.7954 83.8747 46.2464 52.5221 -54.5975 123.015 -255.405 PRESSAVG: 1749000 -26.1407 -3.70415 -22.0285 -3.70414 2.75299 3.94782 -22.0285 3.94783 24.4551 GPRESSAVG: 1749000 -25.8649 -3.67898 -21.6657 -3.65159 2.22518 3.77775 -22.1101 4.29836 24.4079 TIMING: 1749000 CPU: 4547.68, 0.00258503/step Wall: 4547.68, 0.00258503/step, 5.92475 hours remaining, 211.792969 MB of memory in use. ENERGY: 1749000 621.9449 1802.3962 1741.5497 99.2376 -212040.9642 17912.9006 0.0000 0.0000 34362.6686 -155500.2667 298.0109 -189862.9352 -155406.0809 299.0951 -129.1732 -97.0220 562546.1628 0.3558 0.2560 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1750000 WRITING COORDINATES TO RESTART FILE AT STEP 1750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1750000 96.0888 8.12457 -74.6323 8.12407 201.365 120.764 -74.6327 120.763 -3.76279 GPRESSURE: 1750000 108.5 44.5039 -37.5691 51.4719 208.68 122.818 -117.41 37.5283 85.6289 PRESSAVG: 1750000 -34.7151 17.8396 14.0653 17.8396 13.1993 30.233 14.0653 30.233 15.5154 GPRESSAVG: 1750000 -34.6565 17.7689 13.6118 17.4607 13.1096 30.0843 14.1487 30.0188 15.7783 TIMING: 1750000 CPU: 4550.39, 0.00270955/step Wall: 4550.39, 0.00270955/step, 6.20938 hours remaining, 211.996094 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: 1750000 591.9388 1758.5401 1745.9050 100.4798 -212145.3846 18360.5356 0.0000 0.0000 34635.0976 -154952.8878 300.3735 -189587.9853 -154855.2066 299.1052 97.8969 134.2695 562583.7902 -2.0002 -1.9229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750000 PRESSURE: 1751000 -122.641 -8.50361 -60.9148 -8.50306 -363.889 -110.136 -60.9149 -110.137 -132.942 GPRESSURE: 1751000 -87.4544 40.6563 -148.364 52.008 -333.58 -191.73 -37.1552 -98.2243 -99.0378 PRESSAVG: 1751000 17.1724 20.8558 -23.5799 20.8558 -36.8235 11.5785 -23.5799 11.5785 27.066 GPRESSAVG: 1751000 17.2942 20.7944 -23.6983 21.0143 -36.6864 11.7018 -23.7667 11.8685 26.5283 TIMING: 1751000 CPU: 4552.96, 0.0025681/step Wall: 4552.96, 0.0025681/step, 5.88451 hours remaining, 211.996094 MB of memory in use. ENERGY: 1751000 627.9070 1741.4934 1747.6519 107.0601 -212026.7165 17949.7442 0.0000 0.0000 34590.8501 -155262.0098 299.9898 -189852.8599 -155162.9907 299.8264 -206.4903 -173.3573 561933.3504 2.4716 2.3787 PRESSURE: 1752000 -118.764 -75.993 54.8904 -75.9934 -78.7993 104.892 54.8896 104.892 -107.529 GPRESSURE: 1752000 -47.5261 -44.528 48.4962 -191.211 -83.2893 24.3746 54.7365 78.3075 -73.2901 PRESSAVG: 1752000 10.0467 23.4595 -15.6619 23.4596 -11.8864 -29.1344 -15.6619 -29.1344 -1.03421 GPRESSAVG: 1752000 9.80846 23.1883 -15.2287 23.1239 -11.7053 -28.6174 -15.8023 -29.6604 -0.965899 TIMING: 1752000 CPU: 4555.53, 0.00257313/step Wall: 4555.53, 0.00257313/step, 5.89534 hours remaining, 211.996094 MB of memory in use. ENERGY: 1752000 595.1593 1745.9705 1739.3515 94.2116 -212043.4410 18125.0624 0.0000 0.0000 34386.5204 -155357.1652 298.2177 -189743.6856 -155265.9741 299.6198 -101.6973 -68.0352 563450.4602 -0.9580 -0.9543 LDB: ============= START OF LOAD BALANCING ============== 4559.57 LDB: ============== END OF LOAD BALANCING =============== 4559.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4559.57 LDB: ============= START OF LOAD BALANCING ============== 4559.83 LDB: Largest compute 5795 load 0.022118 is 18.6% of average load 0.119020 LDB: Average compute 0.001337 is 1.1% of average load 0.119020 LDB: TIME 4559.83 LOAD: AVG 0.11902 MAX 0.16889 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.512 MB LDB: TIME 4559.83 LOAD: AVG 0.11902 MAX 0.16889 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: TIME 4559.83 LOAD: AVG 0.11902 MAX 0.16889 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: ============== END OF LOAD BALANCING =============== 4559.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4559.84 PRESSURE: 1753000 -49.7833 13.6644 -50.9282 13.6641 74.0986 70.3142 -50.9287 70.315 23.7874 GPRESSURE: 1753000 13.1211 12.0452 -60.3023 -80.2633 61.2849 40.9748 21.4123 104.344 80.1238 PRESSAVG: 1753000 32.9701 0.257352 -4.94021 0.257352 3.13899 -2.27528 -4.94023 -2.27525 -25.1527 GPRESSAVG: 1753000 33.0914 0.613935 -4.88172 0.432275 2.80242 -2.23038 -4.86638 -2.22223 -25.1301 TIMING: 1753000 CPU: 4558.12, 0.00258857/step Wall: 4558.12, 0.00258857/step, 5.92999 hours remaining, 210.511719 MB of memory in use. ENERGY: 1753000 597.4591 1795.6183 1726.9323 100.4261 -211880.6868 18175.2631 0.0000 0.0000 34410.6358 -155074.3521 298.4269 -189484.9879 -154992.8987 299.4211 16.0342 51.5099 561953.9470 3.6521 3.5879 PRESSURE: 1754000 -138.482 120.392 84.5199 120.392 -124.273 -50.0519 84.5188 -50.0525 -289.41 GPRESSURE: 1754000 -127.197 84.3948 34.7282 176.949 -53.4569 -2.52901 101.304 -76.3422 -266.599 PRESSAVG: 1754000 -16.3062 -5.74161 -6.99671 -5.7416 -9.19939 16.9374 -6.9967 16.9374 34.8553 GPRESSAVG: 1754000 -16.0417 -5.94378 -6.98508 -5.6541 -8.99602 16.7345 -7.3384 16.9828 34.3987 TIMING: 1754000 CPU: 4560.68, 0.00256467/step Wall: 4560.68, 0.00256467/step, 5.87453 hours remaining, 210.511719 MB of memory in use. ENERGY: 1754000 648.3986 1813.3909 1740.2577 100.0157 -211575.6254 17881.9364 0.0000 0.0000 34646.1336 -154745.4925 300.4692 -189391.6262 -154654.7604 300.5904 -184.0549 -149.0845 562138.6471 3.1166 3.1203 WRITING COORDINATES TO DCD FILE MD.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: 1755000 38.7953 -39.0016 -78.7855 -39.0002 131.781 183.36 -78.7856 183.36 141.72 GPRESSURE: 1755000 105.992 -0.243051 -136.062 -111.948 199.149 283.251 -44.5648 92.5214 103.699 PRESSAVG: 1755000 -12.1696 14.511 -16.3338 14.511 -12.6092 3.9304 -16.3338 3.93036 0.692119 GPRESSAVG: 1755000 -12.5537 14.7881 -16.5412 14.3286 -12.3546 3.98142 -15.9336 3.92493 0.744388 TIMING: 1755000 CPU: 4563.26, 0.00258243/step Wall: 4563.26, 0.00258243/step, 5.91448 hours remaining, 210.511719 MB of memory in use. ENERGY: 1755000 585.3636 1760.7660 1743.0535 102.8496 -211953.3969 18299.9863 0.0000 0.0000 34769.1816 -154692.1963 301.5364 -189461.3779 -154594.0063 301.0360 104.0987 136.2799 562572.6934 -8.0289 -8.0547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1755000 PRESSURE: 1756000 -182.882 100.697 -157.397 100.696 133.694 68.4328 -157.397 68.4328 -28.4333 GPRESSURE: 1756000 -135.411 222.826 -98.1497 10.8414 117.073 65.8355 -191.922 53.8686 35.6351 PRESSAVG: 1756000 -28.6459 3.64845 -4.24811 3.64844 27.5404 37.6428 -4.24812 37.6428 -2.00066 GPRESSAVG: 1756000 -28.6443 3.44265 -4.27089 3.37173 27.2995 37.4213 -4.69382 37.678 -1.85013 TIMING: 1756000 CPU: 4565.83, 0.00256555/step Wall: 4565.83, 0.00256555/step, 5.87511 hours remaining, 210.511719 MB of memory in use. ENERGY: 1756000 615.3841 1738.6131 1741.7667 90.3194 -211682.0948 18071.3819 0.0000 0.0000 34657.3923 -154767.2372 300.5669 -189424.6295 -154668.6536 300.7870 -25.8737 5.7658 561900.4021 -1.0354 -1.0650 LDB: ============= START OF LOAD BALANCING ============== 4569.87 LDB: ============== END OF LOAD BALANCING =============== 4569.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4569.87 LDB: ============= START OF LOAD BALANCING ============== 4570.12 LDB: Largest compute 5795 load 0.021239 is 17.8% of average load 0.119089 LDB: Average compute 0.001333 is 1.1% of average load 0.119089 LDB: TIME 4570.13 LOAD: AVG 0.119089 MAX 0.168128 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.281 MB LDB: TIME 4570.13 LOAD: AVG 0.119089 MAX 0.168128 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: TIME 4570.13 LOAD: AVG 0.119089 MAX 0.168128 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4570.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4570.14 PRESSURE: 1757000 -44.3951 196.676 14.6142 196.675 195.155 15.6804 14.6145 15.6811 -34.7733 GPRESSURE: 1757000 -3.8101 169.315 -49.6729 229.437 246.102 51.2331 -1.04376 1.71823 -7.4881 PRESSAVG: 1757000 -1.80958 5.57656 -6.30307 5.57653 30.8797 -5.00144 -6.30305 -5.00144 -19.3032 GPRESSAVG: 1757000 -1.73229 5.50282 -6.3973 5.57438 31.0168 -5.38212 -5.83167 -4.37915 -19.3593 TIMING: 1757000 CPU: 4568.41, 0.00257688/step Wall: 4568.41, 0.00257688/step, 5.90034 hours remaining, 212.003906 MB of memory in use. ENERGY: 1757000 602.2278 1800.2978 1744.5546 112.7930 -212002.2719 18358.5051 0.0000 0.0000 34402.8325 -154981.0610 298.3592 -189383.8935 -154888.3110 300.1576 38.6622 78.2679 563541.1922 3.2556 3.3084 PRESSURE: 1758000 99.9191 -113.922 -89.7981 -113.922 119.641 -74.1324 -89.7989 -74.1329 -4.97493 GPRESSURE: 1758000 180.286 -137.646 -129.975 -74.3533 58.7242 -23.9408 22.7102 -45.7351 65.7921 PRESSAVG: 1758000 -1.17498 -2.0877 -11.799 -2.08774 30.6254 5.95222 -11.799 5.95219 -23.8763 GPRESSAVG: 1758000 -0.945657 -2.32664 -12.1679 -1.68186 30.2245 6.47221 -12.0535 5.29031 -23.9136 TIMING: 1758000 CPU: 4570.98, 0.00256812/step Wall: 4570.98, 0.00256812/step, 5.87958 hours remaining, 212.003906 MB of memory in use. ENERGY: 1758000 574.7751 1799.3922 1714.8048 98.5944 -212851.2825 18487.1857 0.0000 0.0000 34640.4078 -155536.1225 300.4196 -190176.5303 -155442.8277 299.6855 71.5283 101.6009 560944.4090 1.8580 1.7884 PRESSURE: 1759000 -354.32 -28.6106 85.2948 -28.6098 -33.9224 192.382 85.2947 192.383 -312.466 GPRESSURE: 1759000 -345.39 24.9205 86.7189 -14.2302 32.5232 255.958 93.0934 147.815 -292.307 PRESSAVG: 1759000 -27.7952 -1.89637 -10.4338 -1.89637 22.298 5.18641 -10.4338 5.18638 11.5089 GPRESSAVG: 1759000 -28.1187 -2.14108 -10.1719 -2.0903 22.4945 4.55366 -10.0248 5.59592 11.6467 TIMING: 1759000 CPU: 4573.53, 0.00255748/step Wall: 4573.53, 0.00255748/step, 5.85451 hours remaining, 212.003906 MB of memory in use. ENERGY: 1759000 616.3621 1822.5295 1714.5468 98.2122 -211841.1453 17859.0592 0.0000 0.0000 34270.7946 -155459.6410 297.2141 -189730.4355 -155364.7732 298.8765 -233.5693 -201.7243 562225.5373 2.0039 2.0075 PRESSURE: 1760000 181.423 -158.603 69.8659 -158.603 30.4193 -100.45 69.8661 -100.45 -185.058 GPRESSURE: 1760000 169.697 -133.363 78.5544 -116.33 87.9159 -58.6757 86.4479 -179.712 -135.72 PRESSAVG: 1760000 2.6446 -16.1718 -1.04807 -16.1718 -11.4102 34.4961 -1.04805 34.496 15.1755 GPRESSAVG: 1760000 2.60023 -15.2502 -1.14842 -16.2055 -11.1397 35.3248 -1.70585 34.0694 15.1422 TIMING: 1760000 CPU: 4576.09, 0.00256146/step Wall: 4576.09, 0.00256146/step, 5.8629 hours remaining, 212.003906 MB of memory 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 624.8002 1751.4794 1746.4642 103.1862 -212285.4157 18407.8853 0.0000 0.0000 34518.7027 -155132.8977 299.3641 -189651.6004 -155034.6465 299.7846 8.9281 40.6310 563431.0848 2.1366 2.2009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1760000 WRITING COORDINATES TO DCD FILE MD.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 ============== 4580.16 LDB: ============== END OF LOAD BALANCING =============== 4580.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4580.16 LDB: ============= START OF LOAD BALANCING ============== 4580.42 LDB: Largest compute 5797 load 0.022456 is 18.9% of average load 0.119073 LDB: Average compute 0.001344 is 1.1% of average load 0.119073 LDB: TIME 4580.42 LOAD: AVG 0.119073 MAX 0.16742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.516 MB LDB: TIME 4580.42 LOAD: AVG 0.119073 MAX 0.16742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.719 MB LDB: TIME 4580.42 LOAD: AVG 0.119073 MAX 0.16742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4580.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4580.43 PRESSURE: 1761000 -32.9581 44.4765 63.8917 44.4759 35.9272 -240.744 63.8916 -240.745 -231.799 GPRESSURE: 1761000 8.79513 46.2834 112.154 51.9935 41.6726 -278.461 17.7515 -152.576 -187.545 PRESSAVG: 1761000 25.8624 12.4125 20.2272 12.4125 -14.6566 -2.08322 20.2272 -2.08319 4.99229 GPRESSAVG: 1761000 25.8641 12.2927 20.4457 12.3027 -14.8766 -2.46915 20.5315 -1.45923 4.97805 TIMING: 1761000 CPU: 4578.7, 0.0026063/step Wall: 4578.7, 0.0026063/step, 5.9648 hours remaining, 212.507812 MB of memory in use. ENERGY: 1761000 597.9413 1748.1195 1734.9411 109.6752 -212145.7965 18178.9810 0.0000 0.0000 34673.3929 -155102.7454 300.7056 -189776.1384 -155014.7242 299.8745 -76.2766 -45.6925 562210.3680 5.3994 5.3219 PRESSURE: 1762000 -179.645 15.0538 -65.2093 15.0521 -5.35673 50.7503 -65.2079 50.7504 -115.93 GPRESSURE: 1762000 -170.785 109.219 -81.4428 -52.4707 21.2122 104.133 -103.676 59.8257 -56.9442 PRESSAVG: 1762000 29.9202 -1.33899 -7.95682 -1.33898 -4.23492 -27.8523 -7.95682 -27.8523 -30.348 GPRESSAVG: 1762000 29.9273 -1.62442 -8.8452 -1.10506 -4.28786 -27.7475 -7.64869 -28.2337 -30.4107 TIMING: 1762000 CPU: 4581.26, 0.00255943/step Wall: 4581.26, 0.00255943/step, 5.85683 hours remaining, 212.710938 MB of memory in use. ENERGY: 1762000 591.8622 1773.6787 1723.7188 105.2968 -211777.5596 18065.0976 0.0000 0.0000 34698.1757 -154819.7298 300.9206 -189517.9055 -154719.1734 300.8813 -100.3105 -68.8391 563139.6063 -1.5542 -1.5904 PRESSURE: 1763000 91.4767 -138.944 -71.0328 -138.944 -240.166 27.2697 -71.0331 27.2699 22.69 GPRESSURE: 1763000 120.783 -148.961 -34.4593 -69.2059 -182.2 51.4909 -63.6324 2.5795 38.5026 PRESSAVG: 1763000 36.8682 -9.64916 -22.8763 -9.6492 -0.989141 16.6454 -22.8763 16.6454 -40.4246 GPRESSAVG: 1763000 37.1599 -9.41294 -22.6644 -9.48548 -0.80192 16.7215 -23.2724 16.3578 -40.5624 TIMING: 1763000 CPU: 4583.82, 0.00256031/step Wall: 4583.82, 0.00256031/step, 5.85813 hours remaining, 212.710938 MB of memory in use. ENERGY: 1763000 595.5804 1783.1158 1730.6634 105.7695 -212234.9009 18256.1221 0.0000 0.0000 34566.0404 -155197.6092 299.7746 -189763.6496 -155100.5356 300.4299 -41.9999 -7.6383 561896.5320 -1.5152 -1.4015 PRESSURE: 1764000 -315.298 6.30302 -92.8476 6.30349 -78.2482 133.925 -92.8486 133.924 148.112 GPRESSURE: 1764000 -295.393 53.4308 -83.4675 -4.13418 -26.7771 141.458 -119.257 98.9953 172.347 PRESSAVG: 1764000 -14.3585 21.2203 40.2755 21.2203 12.4802 -6.64761 40.2755 -6.64761 16.1029 GPRESSAVG: 1764000 -14.4009 20.9111 40.7173 21.5751 12.5371 -6.45062 40.0954 -6.65151 16.0909 TIMING: 1764000 CPU: 4586.39, 0.00256617/step Wall: 4586.39, 0.00256617/step, 5.87084 hours remaining, 212.710938 MB of memory in use. ENERGY: 1764000 600.7413 1783.7021 1723.6657 105.0096 -212290.5838 18157.3504 0.0000 0.0000 34424.5314 -155495.5834 298.5474 -189920.1148 -155397.2601 299.9514 -81.8115 -49.9411 560836.3840 4.7415 4.7424 LDB: ============= START OF LOAD BALANCING ============== 4590.42 LDB: ============== END OF LOAD BALANCING =============== 4590.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4590.42 LDB: ============= START OF LOAD BALANCING ============== 4590.68 LDB: Largest compute 5797 load 0.023354 is 19.6% of average load 0.119054 LDB: Average compute 0.001334 is 1.1% of average load 0.119054 LDB: TIME 4590.68 LOAD: AVG 0.119054 MAX 0.166606 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.965 MB LDB: TIME 4590.68 LOAD: AVG 0.119054 MAX 0.166606 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: TIME 4590.68 LOAD: AVG 0.119054 MAX 0.166606 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: ============== END OF LOAD BALANCING =============== 4590.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4590.69 WRITING COORDINATES TO DCD FILE MD.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: 1765000 -52.9821 -3.55337 -46.3793 -3.55394 2.40647 56.7803 -46.3794 56.78 168.422 GPRESSURE: 1765000 -30.4165 31.1509 -5.96023 -12.8473 45.0092 117.258 2.49622 93.0885 209.152 PRESSAVG: 1765000 -11.8126 -16.5685 1.22253 -16.5685 -28.6127 -3.93957 1.22255 -3.9396 42.0772 GPRESSAVG: 1765000 -12.3502 -15.9966 1.2469 -16.9134 -28.9084 -3.95412 1.86396 -3.80198 42.6095 TIMING: 1765000 CPU: 4589.03, 0.0026463/step Wall: 4589.03, 0.0026463/step, 6.05341 hours remaining, 211.871094 MB of memory in use. ENERGY: 1765000 594.8641 1773.0333 1728.2970 95.1786 -212269.0689 18312.7730 0.0000 0.0000 34385.6848 -155379.2381 298.2105 -189764.9229 -155294.2917 299.3113 39.2821 74.5816 561238.6983 0.5507 0.4503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1765000 PRESSURE: 1766000 114.586 -27.7183 -109.185 -27.7185 -37.2307 -146.063 -109.185 -146.064 -165.156 GPRESSURE: 1766000 164.203 -8.27934 -109.165 -71.3351 -4.60735 -157.898 -80.8707 -109.347 -146.835 PRESSAVG: 1766000 -11.8947 31.69 20.6041 31.6901 -1.90142 -9.54091 20.6041 -9.54087 27.2737 GPRESSAVG: 1766000 -11.6947 31.9021 20.2304 31.0659 -2.07369 -9.38861 20.571 -9.30111 27.2254 TIMING: 1766000 CPU: 4591.6, 0.00256845/step Wall: 4591.6, 0.00256845/step, 5.87462 hours remaining, 211.871094 MB of memory in use. ENERGY: 1766000 657.8288 1813.1658 1723.8794 105.0579 -212859.2026 18487.3748 0.0000 0.0000 34463.4734 -155608.4224 298.8851 -190071.8958 -155519.6316 298.4656 -29.2669 4.2538 561555.2167 4.4925 4.4857 PRESSURE: 1767000 70.0562 54.3336 96.0265 54.3332 -123.751 103.971 96.0262 103.97 43.3542 GPRESSURE: 1767000 83.3277 184.108 43.5235 37.2738 -50.8743 132.9 196.2 162.091 54.4677 PRESSAVG: 1767000 -9.40269 -19.5944 33.9487 -19.5944 20.1017 -1.30446 33.9487 -1.30449 12.0546 GPRESSAVG: 1767000 -9.27285 -20.2101 33.7406 -19.2839 20.2798 -1.11945 33.6088 -1.44706 11.86 TIMING: 1767000 CPU: 4594.17, 0.00256417/step Wall: 4594.17, 0.00256417/step, 5.86412 hours remaining, 211.871094 MB of memory in use. ENERGY: 1767000 616.5667 1756.1027 1734.5383 105.0694 -212010.4700 18175.3036 0.0000 0.0000 34462.9379 -155159.9513 298.8805 -189622.8893 -155073.6291 299.4769 -3.4470 28.9737 560667.3104 7.5845 7.6223 PRESSURE: 1768000 -130.102 -69.8704 41.2155 -69.8702 150.694 64.7581 41.2147 64.758 67.797 GPRESSURE: 1768000 -58.6804 10.531 -16.4648 -146.312 202.047 75.3141 65.8954 28.5628 55.6272 PRESSAVG: 1768000 -5.49444 -4.92137 29.1409 -4.92139 -11.1152 14.9876 29.1409 14.9876 13.4925 GPRESSAVG: 1768000 -5.55155 -4.49741 29.1232 -5.38013 -10.9496 14.7109 29.2627 14.8263 13.44 TIMING: 1768000 CPU: 4596.73, 0.00256335/step Wall: 4596.73, 0.00256335/step, 5.86152 hours remaining, 211.871094 MB of memory in use. ENERGY: 1768000 630.2770 1755.2151 1746.7766 100.7420 -212242.3866 18200.3710 0.0000 0.0000 34752.7431 -155056.2618 301.3938 -189809.0049 -154963.8426 298.9162 29.4631 66.3313 560957.9590 -1.0390 -1.0204 LDB: ============= START OF LOAD BALANCING ============== 4600.76 LDB: ============== END OF LOAD BALANCING =============== 4600.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4600.77 LDB: ============= START OF LOAD BALANCING ============== 4601.02 LDB: Largest compute 5795 load 0.021565 is 18.1% of average load 0.119081 LDB: Average compute 0.001331 is 1.1% of average load 0.119081 LDB: TIME 4601.03 LOAD: AVG 0.119081 MAX 0.167441 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.711 MB LDB: TIME 4601.03 LOAD: AVG 0.119081 MAX 0.167441 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 4601.03 LOAD: AVG 0.119081 MAX 0.167441 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 4601.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4601.03 PRESSURE: 1769000 -352.819 -9.96306 60.7925 -9.96321 -219.588 -101.18 60.7926 -101.182 -451.854 GPRESSURE: 1769000 -269.208 -2.636 35.6804 -63.2099 -214.606 -177.414 68.4395 -43.1928 -443.329 PRESSAVG: 1769000 5.31937 -4.56988 -20.1652 -4.56986 44.7325 3.0374 -20.1652 3.03743 -51.3252 GPRESSAVG: 1769000 5.45936 -5.00992 -20.1856 -4.67389 44.699 3.23767 -20.0465 3.07426 -51.2921 TIMING: 1769000 CPU: 4599.31, 0.00257815/step Wall: 4599.31, 0.00257815/step, 5.89466 hours remaining, 210.007812 MB of memory in use. ENERGY: 1769000 596.6430 1790.5136 1754.5385 103.2818 -211064.9424 17627.2483 0.0000 0.0000 34371.7144 -154821.0026 298.0893 -189192.7170 -154722.2718 299.9195 -341.4203 -309.0475 564089.7493 -0.4244 -0.3779 WRITING COORDINATES TO DCD FILE MD.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: 1770000 -168.403 38.0832 -66.5516 38.0836 -148.226 -89.3383 -66.5521 -89.339 -149.157 GPRESSURE: 1770000 -64.5908 83.7933 -71.0814 -31.1197 -153.958 -65.3803 -58.8551 -164.685 -135.907 PRESSAVG: 1770000 -13.6394 26.9443 -14.2437 26.9442 15.8122 -14.4164 -14.2437 -14.4164 -12.0398 GPRESSAVG: 1770000 -13.8853 26.7185 -14.2867 27.3922 15.7872 -14.2736 -14.7579 -14.7314 -11.8658 TIMING: 1770000 CPU: 4601.89, 0.00258467/step Wall: 4601.89, 0.00258467/step, 5.90885 hours remaining, 210.207031 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: 1770000 589.5469 1794.7681 1735.5688 102.5232 -211653.2764 17985.7663 0.0000 0.0000 34584.4354 -154860.6676 299.9342 -189445.1030 -154770.8870 300.3850 -155.2616 -118.1519 563995.7606 -3.2890 -3.3213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1770000 PRESSURE: 1771000 -130.295 -25.3446 -6.20748 -25.3444 -198.685 -126.827 -6.20598 -126.827 -320.167 GPRESSURE: 1771000 -71.9874 17.3777 11.1647 -18.4069 -253.225 -149.09 -103.634 -47.7376 -230.207 PRESSAVG: 1771000 31.5394 16.8418 0.716221 16.8418 17.4519 -3.50916 0.716195 -3.50918 -12.3227 GPRESSAVG: 1771000 31.5218 17.267 0.634901 16.4803 17.0914 -3.95585 0.999939 -2.83308 -12.0366 TIMING: 1771000 CPU: 4604.45, 0.00255971/step Wall: 4604.45, 0.00255971/step, 5.85107 hours remaining, 210.207031 MB of memory in use. ENERGY: 1771000 592.2124 1766.6989 1756.8817 103.0982 -211706.7688 17907.9162 0.0000 0.0000 34548.1008 -155031.8606 299.6190 -189579.9614 -154936.7961 300.2214 -216.3825 -185.1400 563960.4608 12.2229 12.1922 PRESSURE: 1772000 -277.214 9.92845 -117.926 9.92858 -59.8892 -46.7273 -117.927 -46.7278 -63.1441 GPRESSURE: 1772000 -196.876 32.2776 -158.43 -49.0362 -94.2652 -11.6494 -49.4535 -78.1354 -7.63751 PRESSAVG: 1772000 7.21279 8.66805 9.12814 8.66808 -6.22064 17.7777 9.12813 17.7776 -7.19612 GPRESSAVG: 1772000 7.37357 8.17891 8.91651 9.36909 -6.09433 18.2686 8.88029 17.7544 -7.5909 TIMING: 1772000 CPU: 4607.01, 0.00256323/step Wall: 4607.01, 0.00256323/step, 5.85841 hours remaining, 210.207031 MB of memory in use. ENERGY: 1772000 612.5109 1721.8827 1752.3586 99.1378 -212146.0535 18171.7988 0.0000 0.0000 34482.5431 -155305.8215 299.0505 -189788.3646 -155204.2861 299.4688 -133.4159 -99.5929 563735.8621 -2.0680 -2.1039 LDB: ============= START OF LOAD BALANCING ============== 4611.05 LDB: ============== END OF LOAD BALANCING =============== 4611.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4611.05 LDB: ============= START OF LOAD BALANCING ============== 4611.31 LDB: Largest compute 5797 load 0.022938 is 19.3% of average load 0.119022 LDB: Average compute 0.001335 is 1.1% of average load 0.119022 LDB: TIME 4611.31 LOAD: AVG 0.119022 MAX 0.167893 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.293 MB LDB: TIME 4611.31 LOAD: AVG 0.119022 MAX 0.167893 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 4611.31 LOAD: AVG 0.119022 MAX 0.167893 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4611.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4611.32 PRESSURE: 1773000 -76.078 39.4082 0.754247 39.4087 -47.5895 168.34 0.753888 168.339 -21.993 GPRESSURE: 1773000 -22.1225 144.572 38.1605 9.24009 -27.6442 167.357 58.7729 85.2672 10.1218 PRESSAVG: 1773000 -6.94264 16.3605 -3.89684 16.3605 12.0319 26.805 -3.89689 26.805 14.2558 GPRESSAVG: 1773000 -6.99985 16.7799 -3.52759 15.7648 12.0111 26.765 -3.78641 26.3689 14.3654 TIMING: 1773000 CPU: 4609.6, 0.00258295/step Wall: 4609.6, 0.00258295/step, 5.90275 hours remaining, 211.234375 MB of memory in use. ENERGY: 1773000 612.4178 1747.9267 1740.2680 91.9632 -212442.2534 18309.8619 0.0000 0.0000 34477.2686 -155462.5472 299.0048 -189939.8158 -155361.1273 299.1251 -48.5535 -13.2150 562202.0529 6.4484 6.4589 PRESSURE: 1774000 97.7661 129.574 -149.936 129.572 -137.662 -38.8227 -149.935 -38.823 154.034 GPRESSURE: 1774000 60.4175 102.47 -150.021 110.331 -81.8334 -2.0427 -164.081 -108.801 244.874 PRESSAVG: 1774000 5.60497 -36.6205 1.16813 -36.6205 17.6957 -37.6551 1.16816 -37.655 -10.5342 GPRESSAVG: 1774000 5.65054 -36.3791 0.865796 -36.3805 17.8469 -37.525 1.15812 -37.6727 -10.6676 TIMING: 1774000 CPU: 4612.16, 0.00256619/step Wall: 4612.16, 0.00256619/step, 5.86375 hours remaining, 211.234375 MB of memory in use. ENERGY: 1774000 612.1516 1763.7862 1739.4991 96.4218 -212643.8591 18355.4201 0.0000 0.0000 34306.0191 -155770.5612 297.5196 -190076.5803 -155680.4955 298.6725 38.0458 74.4859 561394.8548 4.2555 4.2766 PRESSURE: 1775000 -75.3447 -115.599 -18.5387 -115.601 219.401 189.607 -18.5381 189.609 143.069 GPRESSURE: 1775000 -59.8618 -60.1864 87.8019 -141.552 171.57 207.081 -66.3004 137.316 271.481 PRESSAVG: 1775000 -22.6724 -7.26822 -24.14 -7.26821 18.904 -3.24546 -24.14 -3.24544 24.1593 GPRESSAVG: 1775000 -22.8485 -7.60179 -23.8428 -7.14547 18.8649 -3.146 -24.6039 -3.20701 24.2554 TIMING: 1775000 CPU: 4614.73, 0.0025658/step Wall: 4614.73, 0.0025658/step, 5.86215 hours remaining, 211.234375 MB of memory in use. ENERGY: 1775000 560.5985 1794.8347 1759.8631 101.4238 -212391.6092 18363.3093 0.0000 0.0000 34565.6958 -155245.8840 299.7716 -189811.5799 -155155.5165 299.3270 95.7083 127.7298 561528.4651 6.7970 6.7573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1775000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1775000 WRITING COORDINATES TO RESTART FILE AT STEP 1775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1776000 -445.173 73.0849 31.9917 73.0859 -77.5729 -131.125 31.9914 -131.126 -16.9534 GPRESSURE: 1776000 -393.214 -29.5303 39.1091 24.4136 -52.4251 -124.302 -17.5214 -125.238 11.0678 PRESSAVG: 1776000 39.4914 21.151 -21.4801 21.151 -29.9321 6.0162 -21.4801 6.01621 1.86513 GPRESSAVG: 1776000 39.5595 20.8962 -21.5375 20.9662 -30.0208 6.17495 -21.54 6.00971 1.9368 TIMING: 1776000 CPU: 4617.8, 0.00306723/step Wall: 4617.8, 0.00306723/step, 7.00692 hours remaining, 211.234375 MB of memory in use. ENERGY: 1776000 596.8109 1755.0891 1789.8777 97.6512 -211729.0774 17985.6826 0.0000 0.0000 34468.6452 -155035.3208 298.9300 -189503.9659 -154948.1602 299.5735 -179.8999 -144.8571 562809.8289 3.8082 3.8252 LDB: ============= START OF LOAD BALANCING ============== 4621.83 LDB: ============== END OF LOAD BALANCING =============== 4621.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4621.83 LDB: ============= START OF LOAD BALANCING ============== 4622.09 LDB: Largest compute 5797 load 0.023584 is 19.8% of average load 0.119026 LDB: Average compute 0.001341 is 1.1% of average load 0.119026 LDB: TIME 4622.1 LOAD: AVG 0.119026 MAX 0.168256 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.516 MB LDB: TIME 4622.1 LOAD: AVG 0.119026 MAX 0.168256 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.516 MB LDB: TIME 4622.1 LOAD: AVG 0.119026 MAX 0.168256 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4622.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4622.1 PRESSURE: 1777000 208.288 76.7117 -105.578 76.7114 42.4891 126.412 -105.577 126.412 -30.5637 GPRESSURE: 1777000 265.297 3.21399 -81.3678 75.5532 58.6342 123.168 -166.428 122.888 3.2529 PRESSAVG: 1777000 34.602 -11.5888 -9.98896 -11.5888 10.7135 23.0531 -9.98898 23.0531 -20.2156 GPRESSAVG: 1777000 34.8292 -11.7068 -10.4111 -11.6404 10.5929 22.7481 -9.61522 23.4391 -20.2605 TIMING: 1777000 CPU: 4620.38, 0.00258074/step Wall: 4620.38, 0.00258074/step, 5.89484 hours remaining, 211.351562 MB of memory in use. ENERGY: 1777000 605.6641 1798.5021 1784.5776 90.3512 -212132.3496 18174.7488 0.0000 0.0000 34542.6598 -155135.8461 299.5719 -189678.5059 -155042.5790 299.6740 73.4045 109.0615 561928.9610 8.3667 8.3872 PRESSURE: 1778000 -59.7381 -9.70643 18.7833 -9.70782 36.4199 98.4125 18.7834 98.4132 147.645 GPRESSURE: 1778000 10.4571 -107.836 34.8467 49.5922 25.612 128.224 -25.0047 50.4268 194.406 PRESSAVG: 1778000 15.2454 -19.617 -1.83572 -19.6169 -9.80615 11.137 -1.83575 11.137 9.48252 GPRESSAVG: 1778000 15.2094 -19.7051 -1.50684 -19.7504 -9.80915 11.4088 -1.88905 10.6851 9.40414 TIMING: 1778000 CPU: 4622.95, 0.00256846/step Wall: 4622.95, 0.00256846/step, 5.86608 hours remaining, 211.550781 MB of memory in use. ENERGY: 1778000 583.2227 1807.4345 1755.3619 106.0277 -212472.3093 18244.4436 0.0000 0.0000 34367.8319 -155607.9871 298.0557 -189975.8190 -155513.7734 298.7038 41.4424 76.8250 560481.3581 4.9739 4.9348 PRESSURE: 1779000 -134.575 3.72092 55.4471 3.72058 13.8695 65.4269 55.4478 65.4284 111.907 GPRESSURE: 1779000 -110.393 6.98906 55.865 -29.7812 81.1025 106.868 116.515 87.4163 127.584 PRESSAVG: 1779000 -26.5537 0.960369 -9.76838 0.960342 -9.0885 1.98097 -9.76841 1.98103 28.0959 GPRESSAVG: 1779000 -26.3033 1.06663 -9.88907 0.950495 -9.0891 2.05036 -9.37843 2.11691 27.8082 TIMING: 1779000 CPU: 4625.52, 0.00257604/step Wall: 4625.52, 0.00257604/step, 5.88266 hours remaining, 211.550781 MB of memory in use. ENERGY: 1779000 599.3953 1791.6933 1748.8603 100.7745 -212758.0792 18423.2384 0.0000 0.0000 34478.1052 -155616.0122 299.0120 -190094.1173 -155518.2204 299.1576 -2.9326 32.7644 562620.8475 -2.5154 -2.5281 PRESSURE: 1780000 228.816 -20.0036 -30.5162 -20.0037 59.3497 52.8987 -30.5157 52.8984 -286.721 GPRESSURE: 1780000 236.978 -77.8257 -15.7238 -2.34072 73.7949 109.636 -10.3441 19.906 -223.708 PRESSAVG: 1780000 19.0076 2.27111 -15.3694 2.27112 -20.0656 19.3251 -15.3694 19.3251 21.5163 GPRESSAVG: 1780000 18.7579 2.34319 -15.0184 2.42611 -20.2247 19.3928 -15.9049 19.2643 21.7564 TIMING: 1780000 CPU: 4628.1, 0.00257334/step Wall: 4628.1, 0.00257334/step, 5.8758 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: 1780000 596.9354 1700.7633 1767.7101 106.6663 -212446.2596 18310.7152 0.0000 0.0000 34551.7641 -155411.7052 299.6508 -189963.4693 -155320.3134 298.8650 0.4818 29.0215 561250.7430 6.8194 6.7632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1780000 WRITING COORDINATES TO DCD FILE MD.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 ============== 4632.35 LDB: ============== END OF LOAD BALANCING =============== 4632.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4632.36 LDB: ============= START OF LOAD BALANCING ============== 4632.61 LDB: Largest compute 5797 load 0.023756 is 20.0% of average load 0.119060 LDB: Average compute 0.001334 is 1.1% of average load 0.119060 LDB: TIME 4632.62 LOAD: AVG 0.11906 MAX 0.164989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 4632.62 LOAD: AVG 0.11906 MAX 0.164989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.195 MB LDB: TIME 4632.62 LOAD: AVG 0.11906 MAX 0.164989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.195 MB LDB: ============== END OF LOAD BALANCING =============== 4632.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4632.62 PRESSURE: 1781000 -61.7972 -45.5713 26.8104 -45.5716 -145.23 6.00302 26.8104 6.00195 55.3751 GPRESSURE: 1781000 -32.2184 -17.8182 45.6421 -77.7699 -106.503 36.5171 27.3501 -17.7974 72.2217 PRESSAVG: 1781000 21.274 4.92513 17.0602 4.92513 32.3026 0.553755 17.0602 0.553755 -43.3828 GPRESSAVG: 1781000 21.4883 5.10968 16.6649 4.73062 32.5934 0.691485 17.6171 0.810888 -43.6519 TIMING: 1781000 CPU: 4630.9, 0.00280164/step Wall: 4630.9, 0.00280164/step, 6.3963 hours remaining, 210.519531 MB of memory in use. ENERGY: 1781000 580.0270 1797.7564 1751.6301 100.2685 -212621.5596 18120.1214 0.0000 0.0000 34492.4463 -155779.3099 299.1364 -190271.7562 -155689.2750 298.7505 -50.5507 -22.1665 560112.9722 3.3980 3.4766 PRESSURE: 1782000 5.87643 160.077 -2.39309 160.079 72.0698 -201.058 -2.3939 -201.057 10.3809 GPRESSURE: 1782000 -5.56994 234.639 75.685 56.5009 106.523 -113.205 6.83203 -179.702 84.792 PRESSAVG: 1782000 -27.0706 12.5332 8.09413 12.5332 26.2874 -6.93478 8.09409 -6.9348 -12.9402 GPRESSAVG: 1782000 -27.2171 12.1762 8.17599 12.6686 26.0358 -7.37077 7.85992 -7.06616 -12.4573 TIMING: 1782000 CPU: 4633.46, 0.00255877/step Wall: 4633.46, 0.00255877/step, 5.84111 hours remaining, 210.722656 MB of memory in use. ENERGY: 1782000 568.6904 1753.6908 1756.1819 96.4755 -212378.7994 18184.5362 0.0000 0.0000 34493.1154 -155526.1092 299.1422 -190019.2246 -155433.4541 298.6990 29.4424 61.9151 561053.9118 -4.5745 -4.5462 PRESSURE: 1783000 -265.486 43.0235 102.055 43.0243 -122.954 109.534 102.055 109.534 -32.362 GPRESSURE: 1783000 -206.129 15.5919 59.4061 2.83091 -113.275 12.6282 94.5112 145.661 -2.58284 PRESSAVG: 1783000 13.0529 32.0086 14.5969 32.0086 -1.47839 17.9204 14.5969 17.9204 2.29334 GPRESSAVG: 1783000 12.9728 32.348 14.6565 31.9204 -1.32128 17.9988 14.9004 18.109 2.38468 TIMING: 1783000 CPU: 4636.01, 0.00255676/step Wall: 4636.01, 0.00255676/step, 5.8358 hours remaining, 210.722656 MB of memory in use. ENERGY: 1783000 632.7662 1808.8884 1727.7031 104.1273 -212157.5572 18138.1188 0.0000 0.0000 34601.1133 -155144.8402 300.0788 -189745.9534 -155050.1958 299.1895 -140.2675 -107.3288 561964.7776 4.6226 4.6787 PRESSURE: 1784000 1.54532 -24.9576 39.719 -24.9579 -38.7833 63.4908 39.7204 63.4916 -110.777 GPRESSURE: 1784000 50.9953 -86.855 29.8562 -44.3056 33.7841 -4.48901 45.5609 23.954 -121.721 PRESSAVG: 1784000 -0.118732 5.77595 -13.3039 5.77597 -27.4503 21.5162 -13.3039 21.5163 40.5668 GPRESSAVG: 1784000 0.0951606 5.5972 -13.4386 5.72407 -27.7199 21.7097 -13.4258 21.2156 40.5242 TIMING: 1784000 CPU: 4638.57, 0.00256217/step Wall: 4638.57, 0.00256217/step, 5.84745 hours remaining, 210.722656 MB of memory in use. ENERGY: 1784000 622.5580 1810.4018 1753.1160 91.1455 -211909.2573 18054.2769 0.0000 0.0000 34294.0455 -155283.7135 297.4157 -189577.7590 -155198.8825 299.5260 -49.3384 -12.3138 561569.3161 4.3326 4.2998 LDB: ============= START OF LOAD BALANCING ============== 4642.61 LDB: ============== END OF LOAD BALANCING =============== 4642.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4642.61 LDB: ============= START OF LOAD BALANCING ============== 4642.87 LDB: Largest compute 5797 load 0.023929 is 20.1% of average load 0.118967 LDB: Average compute 0.001337 is 1.1% of average load 0.118967 LDB: TIME 4642.87 LOAD: AVG 0.118967 MAX 0.166695 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.293 MB LDB: TIME 4642.87 LOAD: AVG 0.118967 MAX 0.166695 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 4642.87 LOAD: AVG 0.118967 MAX 0.166695 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: ============== END OF LOAD BALANCING =============== 4642.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4642.88 WRITING COORDINATES TO DCD FILE MD.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: 1785000 106.436 49.2435 -206.851 49.2425 188.53 -71.2816 -206.852 -71.2827 -43.5781 GPRESSURE: 1785000 174.051 80.4399 -267.871 70.0302 190.311 3.44286 -219.272 -111.159 -11.8207 PRESSAVG: 1785000 44.094 -1.77198 6.44999 -1.77197 -26.0061 17.4683 6.44995 17.4683 2.44285 GPRESSAVG: 1785000 43.9098 -1.76279 6.46585 -1.69647 -25.7567 17.8083 6.35148 17.4842 2.38179 TIMING: 1785000 CPU: 4641.19, 0.00261131/step Wall: 4641.19, 0.00261131/step, 5.95888 hours remaining, 212.902344 MB of memory in use. ENERGY: 1785000 581.6297 1737.5051 1781.9534 98.9056 -212344.3719 18312.1348 0.0000 0.0000 34484.9629 -155347.2804 299.0715 -189832.2433 -155244.3448 299.3688 83.7961 117.5136 562022.2718 6.8436 6.8450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1785000 PRESSURE: 1786000 -19.6557 -155.677 -1.43026 -155.678 -214.676 99.4481 -1.43014 99.4494 132.569 GPRESSURE: 1786000 -1.4342 -180.162 67.6252 -59.7483 -172.505 109.839 -144.328 121.651 173.699 PRESSAVG: 1786000 21.9432 -24.2477 -9.93419 -24.2477 -15.9772 16.324 -9.93421 16.324 7.26094 GPRESSAVG: 1786000 21.9527 -23.4056 -10.0353 -24.4358 -16.1983 16.6388 -9.7681 15.9709 7.34125 TIMING: 1786000 CPU: 4643.75, 0.00256733/step Wall: 4643.75, 0.00256733/step, 5.85778 hours remaining, 212.902344 MB of memory in use. ENERGY: 1786000 614.0302 1767.5614 1744.6364 96.4916 -212340.1373 18296.9506 0.0000 0.0000 34554.5582 -155265.9089 299.6750 -189820.4671 -155169.1470 299.9028 -33.9211 -0.0800 560781.3780 4.4090 4.3652 PRESSURE: 1787000 103.467 52.819 -48.3039 52.8195 -4.08887 -89.4592 -48.3045 -89.4597 64.2499 GPRESSURE: 1787000 87.1085 62.6108 -79.5006 36.2183 48.7892 -32.2068 -31.4971 -99.4634 138.576 PRESSAVG: 1787000 -26.7731 -15.487 3.51973 -15.487 -0.745482 -11.0862 3.51973 -11.0862 20.7319 GPRESSAVG: 1787000 -26.5698 -16.0006 3.7923 -14.746 -0.632135 -11.5673 3.57121 -10.712 20.376 TIMING: 1787000 CPU: 4646.32, 0.00256528/step Wall: 4646.32, 0.00256528/step, 5.85241 hours remaining, 212.902344 MB of memory in use. ENERGY: 1787000 582.4136 1753.6679 1761.1297 96.9455 -212519.2745 18406.6805 0.0000 0.0000 34423.9806 -155494.4567 298.5426 -189918.4373 -155401.8563 299.3231 54.5428 91.4914 561950.0501 -2.2622 -2.2753 PRESSURE: 1788000 -272.14 7.22153 -35.8162 7.21966 -79.5135 146.831 -35.8163 146.83 -238.712 GPRESSURE: 1788000 -224.038 79.5608 -34.4083 -46.88 -94.5558 83.3582 56.7914 165.827 -186.906 PRESSAVG: 1788000 -36.6639 32.8329 7.71055 32.8329 6.39905 11.8946 7.71055 11.8946 32.1545 GPRESSAVG: 1788000 -36.6615 33.0408 7.60062 32.9016 6.28854 11.7346 7.72526 12.1094 32.3354 TIMING: 1788000 CPU: 4648.88, 0.00255944/step Wall: 4648.88, 0.00255944/step, 5.83836 hours remaining, 212.902344 MB of memory in use. ENERGY: 1788000 591.2253 1754.4088 1757.2458 111.7083 -211998.9235 17987.2987 0.0000 0.0000 34344.9809 -155452.0557 297.8575 -189797.0366 -155359.2019 297.8726 -196.7883 -168.4999 562009.1640 0.6299 0.6542 LDB: ============= START OF LOAD BALANCING ============== 4652.91 LDB: ============== END OF LOAD BALANCING =============== 4652.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4652.91 LDB: ============= START OF LOAD BALANCING ============== 4653.17 LDB: Largest compute 5797 load 0.022692 is 19.1% of average load 0.119085 LDB: Average compute 0.001337 is 1.1% of average load 0.119085 LDB: TIME 4653.18 LOAD: AVG 0.119085 MAX 0.166648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.492 MB LDB: TIME 4653.18 LOAD: AVG 0.119085 MAX 0.166648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: TIME 4653.18 LOAD: AVG 0.119085 MAX 0.166648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4653.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4653.18 PRESSURE: 1789000 -269.954 -65.1405 104.303 -65.1405 -123.112 28.6622 104.304 28.6617 15.2878 GPRESSURE: 1789000 -231.354 -165.422 64.5357 35.8539 -19.8232 78.9511 79.4755 36.8805 -20.8819 PRESSAVG: 1789000 -8.28729 -17.7001 0.44675 -17.7 11.7116 2.62594 0.446775 2.62592 7.80614 GPRESSAVG: 1789000 -8.47319 -17.7459 0.305729 -18.359 11.8752 2.80508 -0.259143 2.94146 7.89538 TIMING: 1789000 CPU: 4651.46, 0.00257789/step Wall: 4651.46, 0.00257789/step, 5.87974 hours remaining, 212.261719 MB of memory in use. ENERGY: 1789000 595.7388 1761.8002 1736.8477 98.8468 -212693.8922 18147.9558 0.0000 0.0000 34570.1037 -155782.5991 299.8099 -190352.7028 -155685.8778 298.4558 -125.9261 -90.6865 560885.0238 3.7435 3.7658 WRITING COORDINATES TO DCD FILE MD.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: 1790000 -249.189 36.047 -20.235 36.0467 -99.6106 -33.7959 -20.2333 -33.7966 200.413 GPRESSURE: 1790000 -192.542 -20.9506 23.3578 111.78 -23.3474 40.4269 -1.29608 -49.8771 170.143 PRESSAVG: 1790000 -55.1467 -12.5523 -5.24327 -12.5523 -5.64433 -6.51137 -5.24329 -6.51133 49.8745 GPRESSAVG: 1790000 -54.9173 -12.4843 -5.07364 -12.2166 -5.40529 -6.38083 -4.55589 -6.83341 49.5366 TIMING: 1790000 CPU: 4654.04, 0.00258251/step Wall: 4654.04, 0.00258251/step, 5.88956 hours remaining, 212.589844 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: 1790000 555.9987 1764.8188 1732.5748 96.2511 -212084.8839 18115.2496 0.0000 0.0000 34477.0743 -155342.9165 299.0031 -189819.9909 -155259.8846 298.7820 -49.4623 -15.2489 562026.5483 -3.6389 -3.5953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1790000 PRESSURE: 1791000 72.8292 -80.3789 41.8454 -80.3784 -222.868 66.2173 41.8455 66.2181 -276.761 GPRESSURE: 1791000 98.763 -117.217 3.18127 -47.7611 -158.389 14.2327 -2.24431 87.5027 -265.06 PRESSAVG: 1791000 1.4088 -8.24385 -6.98837 -8.24384 11.1189 8.62335 -6.98838 8.62336 -30.4818 GPRESSAVG: 1791000 1.28797 -8.62149 -7.00894 -8.36743 11.2908 8.8366 -7.38531 8.6163 -30.4203 TIMING: 1791000 CPU: 4656.61, 0.00257049/step Wall: 4656.61, 0.00257049/step, 5.86143 hours remaining, 212.589844 MB of memory in use. ENERGY: 1791000 639.0161 1769.1009 1745.9529 97.1518 -211993.1402 18140.7041 0.0000 0.0000 34496.7402 -155104.4743 299.1736 -189601.2145 -155009.4666 299.3280 -142.2665 -108.2286 563787.8793 -5.9847 -5.9472 PRESSURE: 1792000 -251.038 67.3608 51.4045 67.3617 186.922 40.9877 51.405 40.9886 149.253 GPRESSURE: 1792000 -238.6 56.0953 -47.6354 117.714 203.221 121.033 71.075 2.70216 215.742 PRESSAVG: 1792000 2.88629 -11.8135 6.21474 -11.8135 22.424 -16.9172 6.21476 -16.9172 -33.4805 GPRESSAVG: 1792000 2.93767 -11.7592 6.41686 -11.6547 22.3587 -17.15 6.28308 -16.939 -33.5047 TIMING: 1792000 CPU: 4659.17, 0.00256405/step Wall: 4659.17, 0.00256405/step, 5.84602 hours remaining, 212.589844 MB of memory in use. ENERGY: 1792000 608.4303 1765.9551 1724.9409 103.0814 -212562.1993 18305.8498 0.0000 0.0000 34759.3385 -155294.6033 301.4510 -190053.9418 -155202.4644 299.0635 28.3791 60.1212 561112.4240 -2.7234 -2.7361 LDB: ============= START OF LOAD BALANCING ============== 4663.21 LDB: ============== END OF LOAD BALANCING =============== 4663.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4663.21 LDB: ============= START OF LOAD BALANCING ============== 4663.47 LDB: Largest compute 5797 load 0.024749 is 20.8% of average load 0.119060 LDB: Average compute 0.001343 is 1.1% of average load 0.119060 LDB: TIME 4663.47 LOAD: AVG 0.11906 MAX 0.163803 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 4663.47 LOAD: AVG 0.11906 MAX 0.163803 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 4663.47 LOAD: AVG 0.11906 MAX 0.163803 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 4663.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4663.48 PRESSURE: 1793000 -78.6444 160.868 8.32217 160.867 -225.177 49.727 8.32134 49.7278 44.5083 GPRESSURE: 1793000 -49.7975 119.333 27.5714 160.848 -182.698 62.9784 78.275 15.1287 66.2849 PRESSAVG: 1793000 11.1943 -30.1097 -1.53998 -30.1097 -15.8714 -17.2243 -1.53996 -17.2243 -0.761783 GPRESSAVG: 1793000 11.1679 -30.3379 -2.151 -30.1588 -15.9849 -16.4211 -0.856901 -17.5118 -0.773936 TIMING: 1793000 CPU: 4661.75, 0.00257605/step Wall: 4661.75, 0.00257605/step, 5.87268 hours remaining, 211.746094 MB of memory in use. ENERGY: 1793000 599.5252 1774.5669 1700.2169 101.0088 -212112.4648 18182.8896 0.0000 0.0000 34766.0350 -154988.2225 301.5091 -189754.2574 -154892.4889 300.1976 -86.4376 -55.4036 562942.3753 -1.8129 -1.8636 PRESSURE: 1794000 -46.3827 9.31064 -28.4913 9.31019 -117.359 -43.4129 -28.49 -43.4129 113.395 GPRESSURE: 1794000 -8.9185 15.0644 -66.4551 -27.9586 -54.0747 -45.4028 -24.6634 -53.6567 116.041 PRESSAVG: 1794000 -18.6603 -25.5511 -14.1074 -25.5511 -8.43206 -8.83036 -14.1075 -8.83035 25.513 GPRESSAVG: 1794000 -18.6873 -25.5771 -13.6065 -25.4694 -8.33659 -9.44282 -14.546 -8.62645 25.4598 TIMING: 1794000 CPU: 4664.31, 0.0025634/step Wall: 4664.31, 0.0025634/step, 5.84312 hours remaining, 211.746094 MB of memory in use. ENERGY: 1794000 613.6081 1805.6140 1730.3731 104.1203 -212357.5534 18277.6497 0.0000 0.0000 34290.0650 -155536.1233 297.3812 -189826.1883 -155445.0367 299.9873 -16.7823 17.6826 562157.3667 -0.5264 -0.5214 WRITING COORDINATES TO DCD FILE MD.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: 1795000 -158.334 170.226 -23.2389 170.226 -57.5937 -47.2175 -23.239 -47.2175 -94.0381 GPRESSURE: 1795000 -69.1914 196.907 -63.7208 166.864 -93.1637 -36.185 66.798 -28.0123 -52.9258 PRESSAVG: 1795000 -10.8284 16.5118 -5.71644 16.5118 -11.7458 9.1388 -5.71643 9.13885 41.2285 GPRESSAVG: 1795000 -11.0677 16.7725 -5.80367 16.1876 -11.5673 9.50134 -5.98205 8.98562 41.3499 TIMING: 1795000 CPU: 4667.12, 0.00280561/step Wall: 4667.12, 0.00280561/step, 6.39444 hours remaining, 211.746094 MB of memory in use. ENERGY: 1795000 616.7225 1699.2189 1695.7861 102.1926 -212238.2560 18221.5854 0.0000 0.0000 34456.5718 -155446.1787 298.8253 -189902.7505 -155358.5972 299.2286 -103.3219 -71.7603 561113.5327 6.2181 6.2383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1795000 PRESSURE: 1796000 95.7385 59.7348 98.2149 59.7352 42.5985 -32.2523 98.2139 -32.2528 -32.3073 GPRESSURE: 1796000 124.757 30.7411 58.2458 73.9609 66.8957 -2.86794 97.5435 18.764 13.1477 PRESSAVG: 1796000 -3.98353 6.98907 12.6816 6.98902 19.0886 11.9051 12.6815 11.905 -15.0228 GPRESSAVG: 1796000 -3.89284 6.74954 13.0362 7.20057 19.004 11.9768 12.226 12.3458 -14.9112 TIMING: 1796000 CPU: 4669.69, 0.00257037/step Wall: 4669.69, 0.00257037/step, 5.85759 hours remaining, 211.746094 MB of memory in use. ENERGY: 1796000 596.8437 1823.4311 1704.3654 107.8817 -212416.2045 18244.5202 0.0000 0.0000 34187.6228 -155751.5396 296.4928 -189939.1624 -155657.7910 298.5583 35.3432 68.2667 560939.4791 0.0274 0.0666 LDB: ============= START OF LOAD BALANCING ============== 4673.72 LDB: ============== END OF LOAD BALANCING =============== 4673.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4673.72 LDB: ============= START OF LOAD BALANCING ============== 4673.98 LDB: Largest compute 5797 load 0.023901 is 20.1% of average load 0.119064 LDB: Average compute 0.001336 is 1.1% of average load 0.119064 LDB: TIME 4673.99 LOAD: AVG 0.119064 MAX 0.164428 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.035 MB LDB: TIME 4673.99 LOAD: AVG 0.119064 MAX 0.164428 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.105 MB LDB: TIME 4673.99 LOAD: AVG 0.119064 MAX 0.164428 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.105 MB LDB: ============== END OF LOAD BALANCING =============== 4673.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4673.99 PRESSURE: 1797000 3.31979 -50.0633 62.2763 -50.0626 -49.6348 -107.915 62.2757 -107.914 200.085 GPRESSURE: 1797000 13.9468 -38.8246 3.55195 8.36672 -15.0506 -79.2931 24.5914 -123.488 238.288 PRESSAVG: 1797000 -3.26069 14.1288 12.4488 14.1288 -21.5076 -1.5875 12.4488 -1.58747 18.4113 GPRESSAVG: 1797000 -2.98927 14.3546 12.3143 13.6968 -21.6491 -1.75353 12.4177 -1.89567 18.3641 TIMING: 1797000 CPU: 4672.27, 0.00257871/step Wall: 4672.27, 0.00257871/step, 5.87588 hours remaining, 212.574219 MB of memory in use. ENERGY: 1797000 591.9269 1731.6769 1717.8699 94.3602 -212454.0564 18455.5214 0.0000 0.0000 34448.9211 -155413.7800 298.7589 -189862.7011 -155323.2347 298.6047 51.2567 79.0613 561709.5348 -2.1190 -2.0914 PRESSURE: 1798000 -52.0031 -98.1405 41.9784 -98.1403 -73.1001 -70.9271 41.9778 -70.9252 -32.7365 GPRESSURE: 1798000 7.66895 -129.226 -66.148 -98.2839 -85.5849 34.2644 37.3653 -89.1218 27.0596 PRESSAVG: 1798000 13.0955 22.374 -23.5565 22.374 -11.7195 -8.89648 -23.5565 -8.89648 -3.60163 GPRESSAVG: 1798000 12.8916 22.11 -24.3457 22.2984 -11.5528 -9.00701 -22.5377 -9.02211 -3.79585 TIMING: 1798000 CPU: 4674.83, 0.00256725/step Wall: 4674.83, 0.00256725/step, 5.84905 hours remaining, 212.644531 MB of memory in use. ENERGY: 1798000 617.5861 1771.1096 1725.2590 92.3365 -212397.1296 18305.2144 0.0000 0.0000 34421.1318 -155464.4922 298.5179 -189885.6240 -155364.4848 298.9713 -52.6132 -16.9521 562086.2599 -0.7419 -0.8190 PRESSURE: 1799000 -200.488 230.391 33.8896 230.39 -302.062 97.404 33.8898 97.4052 -13.5379 GPRESSURE: 1799000 -159.858 255.839 59.6061 166.623 -269.257 26.7566 7.90243 106.221 8.4427 PRESSAVG: 1799000 16.846 12.449 -0.166413 12.449 -50.8189 -27.1008 -0.166379 -27.1008 27.9238 GPRESSAVG: 1799000 16.9623 12.2752 0.781489 13.1438 -51.1566 -26.7849 -0.292925 -26.9256 28.3308 TIMING: 1799000 CPU: 4677.4, 0.00256328/step Wall: 4677.4, 0.00256328/step, 5.83929 hours remaining, 212.644531 MB of memory in use. ENERGY: 1799000 607.9698 1761.9819 1724.2763 102.7602 -212268.7664 18051.2755 0.0000 0.0000 34437.0714 -155583.4313 298.6561 -190020.5027 -155495.4683 298.4504 -172.0294 -140.2241 561360.9988 -2.0164 -1.9545 WRITING COORDINATES TO DCD FILE MD.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 70.3631 -31.6756 60.5305 -31.6754 -57.1017 -15.5184 60.5298 -15.5186 -108.242 GPRESSURE: 1800000 167.846 -80.6232 87.8057 -67.5534 -63.1472 -47.3299 92.6092 -11.9296 -101.898 PRESSAVG: 1800000 9.90085 -13.9919 -8.43649 -13.9919 -21.5214 13.6837 -8.43648 13.6837 7.36745 GPRESSAVG: 1800000 9.58927 -13.7839 -8.53069 -14.2353 -21.3825 13.1479 -8.57862 13.9407 7.27231 TIMING: 1800000 CPU: 4680.43, 0.00303188/step Wall: 4680.43, 0.00303188/step, 6.90595 hours remaining, 212.644531 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: 1800000 574.4370 1753.7029 1763.5442 100.6241 -212594.2805 18247.9961 0.0000 0.0000 34385.9227 -155768.0534 298.2126 -190153.9761 -155675.0537 298.1353 -31.6601 0.9336 560787.3670 -1.4177 -1.5070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800000 LDB: ============= START OF LOAD BALANCING ============== 4684.63 LDB: ============== END OF LOAD BALANCING =============== 4684.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4684.64 LDB: ============= START OF LOAD BALANCING ============== 4684.89 LDB: Largest compute 5797 load 0.023132 is 19.4% of average load 0.119053 LDB: Average compute 0.001333 is 1.1% of average load 0.119053 LDB: TIME 4684.9 LOAD: AVG 0.119053 MAX 0.165047 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.16 MB LDB: TIME 4684.9 LOAD: AVG 0.119053 MAX 0.165047 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.363 MB LDB: TIME 4684.9 LOAD: AVG 0.119053 MAX 0.165047 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.363 MB LDB: ============== END OF LOAD BALANCING =============== 4684.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4684.9 PRESSURE: 1801000 252.371 48.9337 -45.9465 48.9335 182.99 224.252 -45.9463 224.253 246.333 GPRESSURE: 1801000 247.876 -34.5964 -26.7334 80.6828 226.837 166.001 -68.4843 265.571 310.233 PRESSAVG: 1801000 21.3003 -2.95478 24.3938 -2.95479 31.9777 31.4206 24.3938 31.4206 -56.3401 GPRESSAVG: 1801000 21.5034 -3.37635 24.2729 -2.87145 32.0333 31.1208 24.0965 31.4871 -56.4466 TIMING: 1801000 CPU: 4683.18, 0.00274682/step Wall: 4683.18, 0.00274682/step, 6.25589 hours remaining, 210.519531 MB of memory in use. ENERGY: 1801000 585.3148 1772.2622 1719.2227 115.9265 -213178.8525 18675.3750 0.0000 0.0000 34378.7288 -155932.0225 298.1502 -190310.7513 -155834.7127 297.8871 227.2313 261.6488 559391.9603 -1.0207 -0.9700 PRESSURE: 1802000 -133.783 106.786 -47.0017 106.787 -180.191 14.6594 -47.0025 14.6593 -33.3678 GPRESSURE: 1802000 -76.3658 103.354 -39.5507 69.1918 -129.843 -8.38808 -52.4996 -41.1962 -38.2539 PRESSAVG: 1802000 -14.5348 -0.443604 -11.5584 -0.443574 -31.1073 21.7461 -11.5584 21.7462 46.5131 GPRESSAVG: 1802000 -14.464 0.200279 -11.1924 -0.83103 -31.2049 22.3634 -11.6069 21.3175 46.6011 TIMING: 1802000 CPU: 4685.74, 0.00256301/step Wall: 4685.74, 0.00256301/step, 5.83654 hours remaining, 210.824219 MB of memory in use. ENERGY: 1802000 621.2057 1736.2129 1745.2935 112.6222 -212614.4991 18274.5828 0.0000 0.0000 34285.5428 -155839.0392 297.3420 -190124.5820 -155739.0513 297.6484 -115.7806 -81.4875 562324.4366 0.2903 0.3108 PRESSURE: 1803000 10.4663 114.43 -43.5666 114.429 8.33082 22.7963 -43.5661 22.7966 108.079 GPRESSURE: 1803000 97.5731 110.547 -69.5258 120.106 34.6943 81.8364 23.2353 37.6924 106.235 PRESSAVG: 1803000 8.94948 -0.327757 -6.30301 -0.327745 -9.93172 -1.89109 -6.30305 -1.89111 17.8225 GPRESSAVG: 1803000 8.99781 -0.790233 -6.38905 0.208169 -9.99022 -1.76426 -5.86475 -1.77528 17.8575 TIMING: 1803000 CPU: 4688.3, 0.00255949/step Wall: 4688.3, 0.00255949/step, 5.82782 hours remaining, 210.824219 MB of memory in use. ENERGY: 1803000 625.1458 1745.0015 1749.5441 99.4788 -212692.3663 18364.6640 0.0000 0.0000 34561.9386 -155546.5934 299.7391 -190108.5319 -155457.1626 298.1976 42.2919 79.5008 560168.7568 5.6134 5.6217 PRESSURE: 1804000 -123.497 73.7736 186.739 73.7747 -34.8575 -39.7992 186.74 -39.7997 17.3295 GPRESSURE: 1804000 -64.936 78.8072 220.392 40.9557 -6.28086 -5.99194 112.473 -87.7493 23.3749 PRESSAVG: 1804000 1.85964 -3.76816 -0.0869598 -3.7682 7.60899 -13.9337 -0.0869472 -13.9337 -15.5804 GPRESSAVG: 1804000 1.9787 -3.76687 -0.413381 -3.81252 7.71232 -14.516 -0.135175 -13.6646 -15.6727 TIMING: 1804000 CPU: 4690.85, 0.00255269/step Wall: 4690.85, 0.00255269/step, 5.81161 hours remaining, 210.824219 MB of memory in use. ENERGY: 1804000 582.8681 1781.6202 1754.9852 103.1292 -212563.3680 18229.7487 0.0000 0.0000 34489.0634 -155621.9532 299.1070 -190111.0166 -155523.4912 298.7380 -47.0084 -15.9473 561459.7926 -2.0373 -1.9939 LDB: ============= START OF LOAD BALANCING ============== 4694.89 LDB: ============== END OF LOAD BALANCING =============== 4694.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4694.89 LDB: ============= START OF LOAD BALANCING ============== 4695.14 LDB: Largest compute 5797 load 0.022006 is 18.5% of average load 0.119037 LDB: Average compute 0.001331 is 1.1% of average load 0.119037 LDB: TIME 4695.15 LOAD: AVG 0.119037 MAX 0.166463 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.289 MB LDB: TIME 4695.15 LOAD: AVG 0.119037 MAX 0.166463 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: TIME 4695.15 LOAD: AVG 0.119037 MAX 0.166463 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: ============== END OF LOAD BALANCING =============== 4695.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4695.15 WRITING COORDINATES TO DCD FILE MD.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 -186.085 34.6899 -16.5405 34.6915 -49.4188 66.5884 -16.5406 66.5886 174.086 GPRESSURE: 1805000 -104.391 126.367 -60.6573 20.8017 -48.6733 59.7535 -19.4852 83.2957 191.468 PRESSAVG: 1805000 -20.9858 9.32499 3.63515 9.32494 6.21438 -1.71052 3.63514 -1.71048 3.37251 GPRESSAVG: 1805000 -21.0078 9.17875 4.10296 9.23706 6.06085 -1.19208 3.13592 -1.76607 3.60206 TIMING: 1805000 CPU: 4693.46, 0.00260504/step Wall: 4693.46, 0.00260504/step, 5.93008 hours remaining, 213.472656 MB of memory in use. ENERGY: 1805000 589.6327 1771.8476 1738.7599 107.3113 -212189.3382 18316.7034 0.0000 0.0000 34634.5526 -155030.5307 300.3688 -189665.0833 -154941.8337 298.6807 -20.4725 12.8012 562720.0329 -3.7996 -3.7816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1805000 PRESSURE: 1806000 -3.45502 -84.3056 -11.2584 -84.3046 -16.3593 22.7098 -11.259 22.7089 -0.302666 GPRESSURE: 1806000 24.303 -147.166 28.5464 -93.8993 7.9004 21.5788 -62.8936 22.9725 43.2901 PRESSAVG: 1806000 -0.740444 -5.39735 6.69858 -5.39735 -32.3869 8.76598 6.69861 8.76603 35.6323 GPRESSAVG: 1806000 -0.773453 -4.91151 6.89927 -5.76381 -32.2317 8.95464 6.77212 8.82412 35.2394 TIMING: 1806000 CPU: 4696.02, 0.00256549/step Wall: 4696.02, 0.00256549/step, 5.83934 hours remaining, 213.472656 MB of memory in use. ENERGY: 1806000 634.4038 1858.0869 1731.1733 106.8753 -212583.3655 18416.9447 0.0000 0.0000 34515.2671 -155320.6143 299.3343 -189835.8814 -155225.7029 300.1402 -6.7057 25.1645 562354.8625 0.8350 0.7447 PRESSURE: 1807000 69.7696 -86.3024 64.656 -86.3022 -60.4625 -107.34 64.6559 -107.341 232.461 GPRESSURE: 1807000 115.092 -10.0544 60.9087 -146.259 -16.9006 -157.678 85.0571 -100.32 250.78 PRESSAVG: 1807000 -4.55635 -0.276575 8.14701 -0.276622 -17.2621 6.33543 8.14703 6.33539 29.7763 GPRESSAVG: 1807000 -4.26668 -0.515623 7.61303 -0.359997 -17.7811 6.03603 8.66198 6.81769 29.6596 TIMING: 1807000 CPU: 4698.58, 0.00255867/step Wall: 4698.58, 0.00255867/step, 5.82311 hours remaining, 213.472656 MB of memory in use. ENERGY: 1807000 593.1180 1812.8631 1729.9606 99.4017 -211892.0530 18025.0803 0.0000 0.0000 34514.1668 -155117.4624 299.3248 -189631.6293 -155022.8547 299.6873 80.5893 116.3237 558960.4207 2.6526 2.5373 PRESSURE: 1808000 -87.0997 -133.844 -43.6397 -133.844 -57.6189 -26.3569 -43.6402 -26.3566 86.5178 GPRESSURE: 1808000 -50.8156 -218.328 -25.936 -55.3912 -42.2024 91.5303 -126.562 -66.3246 124.335 PRESSAVG: 1808000 -20.3157 -15.4548 34.8351 -15.4548 -9.29453 -24.7509 34.8351 -24.7509 33.2996 GPRESSAVG: 1808000 -20.5289 -15.5022 35.2119 -15.1919 -9.56485 -24.7103 34.184 -24.9433 33.7341 TIMING: 1808000 CPU: 4701.15, 0.00256664/step Wall: 4701.15, 0.00256664/step, 5.84053 hours remaining, 213.472656 MB of memory in use. ENERGY: 1808000 584.1315 1786.6796 1726.0377 96.3568 -212424.5311 18407.2455 0.0000 0.0000 34518.2432 -155305.8369 299.3601 -189824.0802 -155216.2627 299.0411 -19.4003 10.4391 564116.7827 1.2298 1.2134 LDB: ============= START OF LOAD BALANCING ============== 4705.18 LDB: ============== END OF LOAD BALANCING =============== 4705.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4705.18 LDB: ============= START OF LOAD BALANCING ============== 4705.44 LDB: Largest compute 5797 load 0.021152 is 17.7% of average load 0.119243 LDB: Average compute 0.001322 is 1.1% of average load 0.119243 LDB: TIME 4705.44 LOAD: AVG 0.119243 MAX 0.170873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.012 MB LDB: TIME 4705.44 LOAD: AVG 0.119243 MAX 0.170873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.152 MB LDB: TIME 4705.44 LOAD: AVG 0.119243 MAX 0.170873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.152 MB LDB: ============== END OF LOAD BALANCING =============== 4705.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4705.45 PRESSURE: 1809000 -157.765 -48.608 79.6921 -48.6082 -32.2844 -78.3862 79.6926 -78.3849 86.6678 GPRESSURE: 1809000 -51.1332 -115.802 98.5974 56.3099 -14.0252 -83.8685 35.0299 -10.4646 52.5716 PRESSAVG: 1809000 6.64892 -5.87697 21.1206 -5.87702 -18.9783 15.9559 21.1206 15.9559 14.2859 GPRESSAVG: 1809000 6.60847 -5.82539 20.8402 -5.76407 -18.7441 16.2136 21.0351 15.4889 14.1605 TIMING: 1809000 CPU: 4703.73, 0.00258387/step Wall: 4703.73, 0.00258387/step, 5.87902 hours remaining, 211.746094 MB of memory in use. ENERGY: 1809000 588.0212 1815.5301 1732.4254 92.9731 -211997.0919 18076.5830 0.0000 0.0000 34311.2445 -155380.3146 297.5649 -189691.5591 -155286.9104 298.7229 -34.4607 -4.1956 560961.0226 0.6522 0.6750 PRESSURE: 1810000 101.697 15.2773 92.293 15.2785 50.4204 13.4194 92.2934 13.4211 274.674 GPRESSURE: 1810000 194.66 -18.8526 76.6024 2.02809 83.1655 -19.5113 93.8066 20.0286 262.743 PRESSAVG: 1810000 -35.9359 1.8204 7.68399 1.8204 -9.91456 3.77482 7.68397 3.77482 66.2722 GPRESSAVG: 1810000 -35.8646 2.0314 7.83665 1.76424 -9.91699 3.54306 8.00241 3.98036 66.1687 TIMING: 1810000 CPU: 4706.29, 0.0025635/step Wall: 4706.29, 0.0025635/step, 5.83197 hours remaining, 211.949219 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: 1810000 620.2819 1837.4242 1734.0236 105.7027 -212915.2430 18437.9244 0.0000 0.0000 34643.3196 -155536.5665 300.4448 -190179.8862 -155438.0503 298.4481 142.2639 180.1896 559740.0439 6.8073 6.7957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1810000 WRITING COORDINATES TO DCD FILE MD.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 -149.381 -153.016 -179.608 -153.015 91.6934 20.9665 -179.609 20.966 -128.978 GPRESSURE: 1811000 -39.6008 -187.217 -72.4822 -81.4438 114.155 134.757 -231.41 -3.12646 -157.479 PRESSAVG: 1811000 -22.3353 11.2765 -24.2938 11.2765 16.7147 38.0056 -24.2938 38.0055 37.2893 GPRESSAVG: 1811000 -22.3685 11.3211 -23.9905 11.0369 16.765 38.0058 -24.9873 38.0092 37.0831 TIMING: 1811000 CPU: 4708.97, 0.00267397/step Wall: 4708.97, 0.00267397/step, 6.08254 hours remaining, 212.074219 MB of memory in use. ENERGY: 1811000 599.8333 1782.9151 1729.8959 86.4939 -212530.5676 18226.7075 0.0000 0.0000 34482.0598 -155622.6620 299.0463 -190104.7219 -155535.5545 298.5592 -62.2217 -27.6414 561276.5571 10.5562 10.4932 PRESSURE: 1812000 103.585 185.397 -12.7668 185.398 -99.7977 87.8392 -12.7683 87.8379 -199.578 GPRESSURE: 1812000 169.159 205.781 39.004 209.262 -72.4764 95.9606 8.52207 152.45 -183.109 PRESSAVG: 1812000 -43.0047 17.2429 -12.9424 17.2429 51.83 19.6405 -12.9424 19.6406 12.1172 GPRESSAVG: 1812000 -42.9783 17.0216 -12.8821 17.7464 51.6601 19.8503 -12.5722 19.6071 12.2299 TIMING: 1812000 CPU: 4711.53, 0.00256097/step Wall: 4711.53, 0.00256097/step, 5.82478 hours remaining, 212.074219 MB of memory in use. ENERGY: 1812000 573.4437 1761.2610 1711.4013 104.5399 -212029.6478 18034.1874 0.0000 0.0000 34364.7015 -155480.1130 298.0285 -189844.8145 -155380.6022 299.1131 -65.2635 -28.8090 561501.2196 6.9808 6.9706 LDB: ============= START OF LOAD BALANCING ============== 4715.56 LDB: ============== END OF LOAD BALANCING =============== 4715.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4715.57 LDB: ============= START OF LOAD BALANCING ============== 4715.82 LDB: Largest compute 5795 load 0.022981 is 19.3% of average load 0.119122 LDB: Average compute 0.001327 is 1.1% of average load 0.119122 LDB: TIME 4715.83 LOAD: AVG 0.119122 MAX 0.169551 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 4715.83 LOAD: AVG 0.119122 MAX 0.169551 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 4715.83 LOAD: AVG 0.119122 MAX 0.169551 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 4715.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4715.83 PRESSURE: 1813000 -99.8728 -6.17924 104.085 -6.17935 150.852 -91.1852 104.085 -91.1857 -72.4172 GPRESSURE: 1813000 -56.1884 -28.9844 102.374 -2.90908 141.953 -87.1784 9.28217 -70.2454 -14.2537 PRESSAVG: 1813000 -28.0716 5.04343 17.3741 5.04343 24.7867 11.5395 17.3741 11.5395 16.0641 GPRESSAVG: 1813000 -28.2579 5.56955 17.0585 4.61628 25.2335 11.3444 17.7232 11.8154 15.8414 TIMING: 1813000 CPU: 4714.11, 0.00258019/step Wall: 4714.11, 0.00258019/step, 5.86777 hours remaining, 209.953125 MB of memory in use. ENERGY: 1813000 598.6288 1795.5462 1725.1942 97.7019 -212009.7887 18126.0523 0.0000 0.0000 34335.5725 -155331.0928 297.7759 -189666.6652 -155235.4316 299.1705 -7.1459 23.8371 562067.1137 4.2598 4.2724 PRESSURE: 1814000 -62.5815 78.5325 14.475 78.5318 -265.611 135.784 14.4758 135.786 98.5909 GPRESSURE: 1814000 -75.3172 99.927 123.767 21.5612 -164.098 149.769 -44.1111 38.3779 131.554 PRESSAVG: 1814000 54.0401 0.434145 17.883 0.434178 -26.9739 18.896 17.8829 18.8959 -30.5542 GPRESSAVG: 1814000 54.0677 0.129864 18.0693 0.40976 -26.9803 19.0123 18.1156 18.6948 -30.5136 TIMING: 1814000 CPU: 4716.68, 0.00257297/step Wall: 4716.68, 0.00257297/step, 5.85064 hours remaining, 210.152344 MB of memory in use. ENERGY: 1814000 545.1007 1793.3173 1736.9246 108.8238 -212243.1590 18164.0265 0.0000 0.0000 34430.9922 -155463.9738 298.6034 -189894.9660 -155374.5928 299.3650 -76.5338 -35.9537 561388.5976 -1.1627 -1.1421 WRITING COORDINATES TO DCD FILE MD.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: 1815000 -165.872 -6.73987 64.8456 -6.73971 -222.026 -10.0594 64.8452 -10.0603 -204.645 GPRESSURE: 1815000 -149.349 26.2385 51.1628 36.0274 -205.636 180.87 104.707 -71.7517 -135.785 PRESSAVG: 1815000 -47.4427 29.224 18.1378 29.224 13.4024 4.64224 18.1378 4.64221 25.8663 GPRESSAVG: 1815000 -47.3382 29.1266 18.2492 29.0945 13.3667 5.02641 17.9822 4.5896 25.7927 TIMING: 1815000 CPU: 4720.53, 0.00384246/step Wall: 4720.53, 0.00384246/step, 8.73626 hours remaining, 210.152344 MB of memory in use. ENERGY: 1815000 587.4952 1810.8383 1720.8880 119.3093 -212281.8362 18094.4940 0.0000 0.0000 34410.4729 -155538.3385 298.4255 -189948.8114 -155444.3416 298.8802 -197.5143 -163.5899 562134.7733 -2.7247 -2.7263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1815000 PRESSURE: 1816000 22.3573 178.217 -62.27 178.217 118.889 64.7935 -62.2696 64.7943 -49.8741 GPRESSURE: 1816000 108.561 244.306 -33.152 107.963 163.609 10.488 33.8291 90.4261 -64.5442 PRESSAVG: 1816000 -8.03397 -3.6468 -2.53872 -3.64679 -2.32221 28.6373 -2.53871 28.6373 11.9546 GPRESSAVG: 1816000 -8.11505 -3.93661 -2.19613 -3.64436 -2.09498 28.3641 -2.18753 28.6273 12.1 TIMING: 1816000 CPU: 4723.1, 0.00257411/step Wall: 4723.1, 0.00257411/step, 5.85181 hours remaining, 210.152344 MB of memory in use. ENERGY: 1816000 609.9929 1744.9676 1735.4388 99.5323 -212338.2418 18309.4477 0.0000 0.0000 34515.7399 -155323.1226 299.3384 -189838.8625 -155228.4796 299.0166 30.4573 69.2085 561902.8502 0.5328 0.6300 LDB: ============= START OF LOAD BALANCING ============== 4727.13 LDB: ============== END OF LOAD BALANCING =============== 4727.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4727.13 LDB: ============= START OF LOAD BALANCING ============== 4727.39 LDB: Largest compute 5795 load 0.021339 is 17.9% of average load 0.119120 LDB: Average compute 0.001327 is 1.1% of average load 0.119120 LDB: TIME 4727.39 LOAD: AVG 0.11912 MAX 0.170294 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.953 MB LDB: TIME 4727.39 LOAD: AVG 0.11912 MAX 0.170294 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.957 MB LDB: TIME 4727.39 LOAD: AVG 0.11912 MAX 0.170294 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4727.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4727.4 PRESSURE: 1817000 -170.519 53.5991 207.709 53.5989 -414.602 19.1855 207.709 19.1855 -326.573 GPRESSURE: 1817000 -166.769 13.0372 191.216 107.992 -448.482 -28.3809 142.497 1.27614 -192.978 PRESSAVG: 1817000 0.302123 -10.1202 3.67274 -10.1202 24.0157 -9.65866 3.67274 -9.65868 -9.26204 GPRESSAVG: 1817000 0.175127 -10.5264 3.93863 -10.0364 23.8127 -9.74814 3.14437 -9.60062 -9.01805 TIMING: 1817000 CPU: 4725.67, 0.00257475/step Wall: 4725.67, 0.00257475/step, 5.85256 hours remaining, 211.554688 MB of memory in use. ENERGY: 1817000 641.1403 1739.1567 1717.1956 92.1522 -211795.6535 17870.8591 0.0000 0.0000 34466.0454 -155269.1041 298.9074 -189735.1495 -155175.6469 299.5025 -303.8981 -269.4096 562559.5868 5.0186 4.9899 PRESSURE: 1818000 -57.9494 109.294 -1.44675 109.295 -10.9834 -23.1535 -1.4469 -23.1535 -51.5276 GPRESSURE: 1818000 -39.1645 157.687 -54.8774 59.3212 10.9875 0.351456 48.8309 -42.1604 0.994218 PRESSAVG: 1818000 -17.0095 6.49398 0.818234 6.49401 14.6648 24.4666 0.818196 24.4666 4.18974 GPRESSAVG: 1818000 -16.8561 6.45956 0.41067 6.19367 14.5228 24.6505 0.812204 24.5634 4.077 TIMING: 1818000 CPU: 4728.24, 0.0025682/step Wall: 4728.24, 0.0025682/step, 5.83695 hours remaining, 211.757812 MB of memory in use. ENERGY: 1818000 631.6074 1769.2538 1717.7515 96.2526 -212807.9307 18374.7860 0.0000 0.0000 34493.3220 -155724.9575 299.1440 -190218.2794 -155626.4866 298.5479 -40.1535 -9.0609 559743.3400 0.6150 0.5812 PRESSURE: 1819000 47.691 43.1289 -1.94624 43.129 1.08292 10.96 -1.94557 10.9583 272.826 GPRESSURE: 1819000 104.074 15.1378 7.25673 31.7663 38.4458 67.2993 -24.5094 10.8073 275.398 PRESSAVG: 1819000 9.18105 -29.0787 3.77938 -29.0787 -23.7527 -16.8119 3.77934 -16.8119 16.6201 GPRESSAVG: 1819000 8.92503 -28.9911 4.14646 -29.2317 -23.7715 -16.7696 3.70956 -16.6399 16.6032 TIMING: 1819000 CPU: 4730.81, 0.00257193/step Wall: 4730.81, 0.00257193/step, 5.84471 hours remaining, 211.757812 MB of memory in use. ENERGY: 1819000 611.6610 1752.5435 1731.6657 103.5870 -212479.3870 18262.8545 0.0000 0.0000 34291.6718 -155725.4035 297.3952 -190017.0754 -155635.7140 298.8208 107.1999 139.3062 560252.7553 0.6828 0.5856 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 1820000 105.456 -38.6011 60.5799 -38.6018 -39.2391 -60.8754 60.5798 -60.8753 -147.669 GPRESSURE: 1820000 150.914 -6.46264 86.755 4.02803 25.3622 -70.208 75.1616 -56.8923 -147.588 PRESSAVG: 1820000 -11.195 -11.2101 24.953 -11.2101 -27.821 -34.4149 24.9529 -34.4149 40.3379 GPRESSAVG: 1820000 -11.0354 -11.2527 24.6615 -10.8419 -27.9386 -34.4454 25.1874 -34.513 40.3591 TIMING: 1820000 CPU: 4733.41, 0.00259246/step Wall: 4733.41, 0.00259246/step, 5.89064 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: 1820000 605.6862 1840.4258 1724.8166 93.0227 -212856.2949 18430.2500 0.0000 0.0000 34394.9496 -155767.1439 298.2908 -190162.0935 -155681.1007 297.8998 -27.1508 9.5627 561847.0989 0.4406 0.4617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1820000 LDB: ============= START OF LOAD BALANCING ============== 4737.45 LDB: ============== END OF LOAD BALANCING =============== 4737.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4737.45 LDB: ============= START OF LOAD BALANCING ============== 4737.71 LDB: Largest compute 5797 load 0.021409 is 18.0% of average load 0.119031 LDB: Average compute 0.001320 is 1.1% of average load 0.119031 LDB: TIME 4737.71 LOAD: AVG 0.119031 MAX 0.172283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 4737.71 LOAD: AVG 0.119031 MAX 0.172283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.93 MB LDB: TIME 4737.71 LOAD: AVG 0.119031 MAX 0.172283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4737.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4737.72 PRESSURE: 1821000 170.163 77.7513 2.54309 77.7524 249.366 65.1881 2.54296 65.189 -5.49164 GPRESSURE: 1821000 189.933 50.0334 45.8553 26.0874 268.399 -31.3063 -35.4119 68.7661 48.8877 PRESSAVG: 1821000 3.05485 0.238911 18.333 0.238913 5.27556 -7.64091 18.333 -7.64096 -0.76823 GPRESSAVG: 1821000 3.08782 0.585694 18.197 0.0323497 5.49759 -7.73237 18.3396 -7.8275 -0.82043 TIMING: 1821000 CPU: 4735.99, 0.00258781/step Wall: 4735.99, 0.00258781/step, 5.87935 hours remaining, 210.210938 MB of memory in use. ENERGY: 1821000 600.1019 1802.8672 1728.6288 102.1403 -212469.8966 18445.7923 0.0000 0.0000 34161.6418 -155628.7243 296.2675 -189790.3661 -155541.1793 298.1751 138.0124 169.0732 561487.5669 2.5207 2.5883 PRESSURE: 1822000 -121.511 -115.62 -59.9462 -115.621 125.075 196.836 -59.947 196.835 -67.4427 GPRESSURE: 1822000 -117.774 -162.414 -26.1814 -61.571 140.129 174.181 -120.645 126.368 2.55123 PRESSAVG: 1822000 4.77815 39.8998 29.4631 39.8998 17.2313 -16.6386 29.4631 -16.6385 -3.28794 GPRESSAVG: 1822000 4.76694 39.3764 29.8403 39.9612 17.0453 -16.4068 29.4201 -16.9118 -3.18813 TIMING: 1822000 CPU: 4738.57, 0.00257347/step Wall: 4738.57, 0.00257347/step, 5.84607 hours remaining, 210.210938 MB of memory in use. ENERGY: 1822000 595.4114 1806.7315 1752.8801 104.6539 -212222.0272 18071.5660 0.0000 0.0000 34250.9322 -155639.8520 297.0418 -189890.7842 -155546.9596 298.1586 -21.2929 8.3021 560407.3700 6.2405 6.2080 PRESSURE: 1823000 179.673 -169.139 44.0157 -169.138 256.557 -201.637 44.0166 -201.637 258.131 GPRESSURE: 1823000 257.549 -225.749 44.2678 -130.051 243.511 -219.966 99.443 -167.01 307.084 PRESSAVG: 1823000 -30.8013 -12.4867 15.5556 -12.4868 29.2715 31.1642 15.5557 31.1642 21.9784 GPRESSAVG: 1823000 -30.8832 -12.3263 15.5901 -12.4193 29.4705 31.1095 15.5305 31.6884 21.9761 TIMING: 1823000 CPU: 4741.13, 0.00256657/step Wall: 4741.13, 0.00256657/step, 5.82967 hours remaining, 210.210938 MB of memory in use. ENERGY: 1823000 630.6103 1778.8995 1755.3821 105.0954 -212969.4855 18744.1804 0.0000 0.0000 34354.6469 -155600.6710 297.9413 -189955.3179 -155511.0290 298.7598 231.4538 269.3813 559243.3023 6.8162 6.8545 PRESSURE: 1824000 362.418 67.5079 5.63715 67.5082 383.988 -137.495 5.63708 -137.496 58.2515 GPRESSURE: 1824000 401.115 58.8002 -81.3999 1.64801 415.686 -143.023 14.467 -88.11 89.1226 PRESSAVG: 1824000 -3.2206 1.52504 31.4448 1.52502 37.6074 -0.681355 31.4449 -0.681378 -7.12633 GPRESSAVG: 1824000 -3.31885 1.59397 31.5587 0.874832 37.7685 -0.478702 31.5872 -1.00793 -7.17534 TIMING: 1824000 CPU: 4743.71, 0.00257111/step Wall: 4743.71, 0.00257111/step, 5.83929 hours remaining, 210.210938 MB of memory in use. ENERGY: 1824000 575.8444 1818.1604 1750.8140 96.2666 -212592.7504 18727.3422 0.0000 0.0000 34205.6098 -155418.7131 296.6488 -189624.3229 -155323.8075 298.8399 268.2192 301.9744 559920.6938 9.0868 9.0914 LDB: ============= START OF LOAD BALANCING ============== 4747.74 LDB: ============== END OF LOAD BALANCING =============== 4747.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4747.74 LDB: ============= START OF LOAD BALANCING ============== 4748 LDB: Largest compute 5797 load 0.022763 is 19.1% of average load 0.119039 LDB: Average compute 0.001326 is 1.1% of average load 0.119039 LDB: TIME 4748.01 LOAD: AVG 0.119039 MAX 0.172665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.234 MB LDB: TIME 4748.01 LOAD: AVG 0.119039 MAX 0.172665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.434 MB LDB: TIME 4748.01 LOAD: AVG 0.119039 MAX 0.172665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.434 MB LDB: ============== END OF LOAD BALANCING =============== 4748.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4748.01 PRESSURE: 1825000 -52.4085 -8.16928 29.9979 -8.16998 -93.7348 263.12 29.9982 263.121 -45.886 GPRESSURE: 1825000 -8.13158 -43.9129 10.5069 -11.0139 -18.2494 267.863 112.813 237.711 -54.865 PRESSAVG: 1825000 -10.5043 0.943956 32.2877 0.943948 27.1344 18.1377 32.2877 18.1377 -8.57982 GPRESSAVG: 1825000 -10.4911 0.689075 32.1036 1.40088 27.0126 18.0824 32.0772 18.6047 -8.67408 TIMING: 1825000 CPU: 4746.29, 0.0025855/step Wall: 4746.29, 0.0025855/step, 5.87124 hours remaining, 210.722656 MB of memory in use. ENERGY: 1825000 583.2527 1737.2482 1736.0554 85.9267 -212437.0117 18193.4137 0.0000 0.0000 34603.8319 -155497.2831 300.1024 -190101.1150 -155402.4045 299.2606 -64.0098 -27.0820 561757.2640 2.6834 2.6158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1825000 WRITING COORDINATES TO DCD FILE MD.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 -170.751 -189.269 -51.7221 -189.271 -0.531998 86.7679 -51.7221 86.7675 62.2882 GPRESSURE: 1826000 -201.345 -124.085 -129.008 -103.211 14.7709 123.894 -18.3937 28.8129 171.294 PRESSAVG: 1826000 -43.3649 0.780696 8.57253 0.780705 14.6026 8.25261 8.57254 8.25258 28.7693 GPRESSAVG: 1826000 -43.5644 0.821593 8.34432 0.556943 14.5348 7.59447 8.80333 8.8241 28.9521 TIMING: 1826000 CPU: 4748.92, 0.00263142/step Wall: 4748.92, 0.00263142/step, 5.97479 hours remaining, 210.921875 MB of memory in use. ENERGY: 1826000 588.9819 1797.3271 1747.5355 94.9203 -212221.6309 18248.6185 0.0000 0.0000 34617.9575 -155126.2900 300.2249 -189744.2475 -155034.8504 299.4961 -36.3317 -5.0933 562347.3419 0.0023 -0.0259 PRESSURE: 1827000 86.9825 41.251 120.851 41.2514 -61.8565 -160.874 120.851 -160.875 -121.355 GPRESSURE: 1827000 137.693 54.4555 101.662 -0.162586 -43.1762 -119.536 179.438 -182.645 -77.4167 PRESSAVG: 1827000 -9.03361 -3.18836 -18.5311 -3.18833 24.6482 -17.5995 -18.5311 -17.5995 -23.0948 GPRESSAVG: 1827000 -9.00639 -2.76774 -18.0856 -3.60822 24.6221 -16.8922 -18.4125 -17.7885 -23.0826 TIMING: 1827000 CPU: 4751.49, 0.00257048/step Wall: 4751.49, 0.00257048/step, 5.83571 hours remaining, 210.921875 MB of memory in use. ENERGY: 1827000 606.2188 1826.9024 1738.8249 104.3835 -212459.6618 18258.4199 0.0000 0.0000 34554.5892 -155370.3232 299.6753 -189924.9124 -155282.2703 299.7530 -32.0763 5.6999 561144.3324 -2.4934 -2.4889 PRESSURE: 1828000 -384.235 -13.012 -35.1533 -13.0124 -293.372 86.9926 -35.1533 86.9922 -120.815 GPRESSURE: 1828000 -322.342 38.6469 -120.82 17.4858 -265.166 99.5156 -11.9767 65.7949 -109.011 PRESSAVG: 1828000 38.4419 -16.7002 13.1404 -16.7002 -29.4787 31.0954 13.1404 31.0953 -12.6133 GPRESSAVG: 1828000 38.2496 -17.3126 12.9076 -15.948 -29.1757 31.2509 13.0603 31.224 -12.8969 TIMING: 1828000 CPU: 4754.06, 0.00256685/step Wall: 4754.06, 0.00256685/step, 5.82676 hours remaining, 210.921875 MB of memory in use. ENERGY: 1828000 619.8419 1818.3338 1729.9593 99.8277 -211968.5601 17915.2303 0.0000 0.0000 34733.8721 -155051.4950 301.2302 -189785.3671 -154955.7266 299.4808 -266.1404 -232.1730 562770.5525 -1.2167 -1.2743 LDB: ============= START OF LOAD BALANCING ============== 4758.1 LDB: ============== END OF LOAD BALANCING =============== 4758.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4758.1 LDB: ============= START OF LOAD BALANCING ============== 4758.36 LDB: Largest compute 5797 load 0.023197 is 19.5% of average load 0.119107 LDB: Average compute 0.001320 is 1.1% of average load 0.119107 LDB: TIME 4758.36 LOAD: AVG 0.119107 MAX 0.172565 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.234 MB LDB: TIME 4758.36 LOAD: AVG 0.119107 MAX 0.172565 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: TIME 4758.36 LOAD: AVG 0.119107 MAX 0.172565 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4758.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4758.37 PRESSURE: 1829000 -82.3316 118.15 200.561 118.151 -102.846 -39.6419 200.561 -39.6429 82.8632 GPRESSURE: 1829000 -63.1366 73.9459 107.983 79.6605 -117.155 -73.2665 201.55 -101.393 169.403 PRESSAVG: 1829000 23.1592 26.8687 -12.3688 26.8687 -24.7807 2.64143 -12.3687 2.64147 0.986843 GPRESSAVG: 1829000 23.0396 26.8075 -12.0487 26.7279 -24.838 2.36899 -12.4154 2.31238 0.85861 TIMING: 1829000 CPU: 4756.65, 0.00258963/step Wall: 4756.65, 0.00258963/step, 5.87775 hours remaining, 210.519531 MB of memory in use. ENERGY: 1829000 603.4064 1759.5583 1719.3350 110.7416 -212161.3548 18278.3473 0.0000 0.0000 34415.6763 -155274.2899 298.4706 -189689.9662 -155180.1316 299.7586 -34.1048 -3.6295 563051.2386 -0.2115 -0.3133 WRITING COORDINATES TO DCD FILE MD.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: 1830000 -61.2898 -52.8024 -2.9132 -52.8025 -166.527 -140.794 -2.91174 -140.794 19.6093 GPRESSURE: 1830000 -15.0294 -49.8601 45.0048 -52.2188 -141.015 -168.189 -25.0682 -79.4288 31.4799 PRESSAVG: 1830000 23.4559 1.41963 32.3863 1.41962 -20.7695 10.3582 32.3863 10.3583 -14.549 GPRESSAVG: 1830000 23.584 1.74608 32.0382 1.19121 -21.0727 10.5667 32.289 10.6048 -14.5447 TIMING: 1830000 CPU: 4759.26, 0.00260633/step Wall: 4759.26, 0.00260633/step, 5.91492 hours remaining, 210.519531 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: 1830000 628.6801 1796.9111 1747.9259 97.4693 -212529.3453 18218.7066 0.0000 0.0000 34523.2034 -155516.4488 299.4031 -190039.6521 -155425.8649 299.1601 -69.4025 -41.5215 561619.0788 -3.9542 -4.0111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1830000 PRESSURE: 1831000 11.3793 79.4684 99.61 79.4689 9.12725 -230.314 99.6111 -230.314 -312.649 GPRESSURE: 1831000 -13.6134 118.519 112.876 106.543 77.8308 -288.404 109.019 -261.551 -261.936 PRESSAVG: 1831000 -11.2242 -1.97295 18.2528 -1.973 -0.933908 -9.52971 18.2529 -9.52973 18.5342 GPRESSAVG: 1831000 -11.3041 -2.1557 18.3072 -2.2482 -0.757644 -9.34256 18.367 -9.48525 18.2277 TIMING: 1831000 CPU: 4761.83, 0.00257599/step Wall: 4761.83, 0.00257599/step, 5.84536 hours remaining, 210.519531 MB of memory in use. ENERGY: 1831000 613.2317 1773.1809 1724.9966 93.5737 -212439.8280 18076.4363 0.0000 0.0000 34254.7330 -155903.6758 297.0748 -190158.4088 -155806.8317 298.7075 -97.3807 -65.9063 559537.8789 2.1254 2.0553 PRESSURE: 1832000 -134.079 13.4764 -32.9342 13.4777 52.5541 42.2542 -32.9335 42.2526 22.2012 GPRESSURE: 1832000 -89.5764 42.4997 1.3518 10.2793 64.9899 44.1524 -13.6001 31.2042 59.6117 PRESSAVG: 1832000 -4.79078 -24.9614 7.24682 -24.9614 3.9707 18.4335 7.2468 18.4335 -4.95015 GPRESSAVG: 1832000 -4.6564 -25.0455 7.49315 -24.6985 4.07014 18.834 6.98389 18.0721 -4.99291 TIMING: 1832000 CPU: 4764.4, 0.00257329/step Wall: 4764.4, 0.00257329/step, 5.83851 hours remaining, 210.519531 MB of memory in use. ENERGY: 1832000 585.6651 1749.3678 1742.3633 103.1106 -212458.7728 18287.7647 0.0000 0.0000 34542.8822 -155447.6191 299.5738 -189990.5012 -155361.6740 297.7407 -19.7747 11.6751 561834.0889 -1.9234 -1.8597 LDB: ============= START OF LOAD BALANCING ============== 4768.44 LDB: ============== END OF LOAD BALANCING =============== 4768.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4768.45 LDB: ============= START OF LOAD BALANCING ============== 4768.7 LDB: Largest compute 5797 load 0.023273 is 19.5% of average load 0.119078 LDB: Average compute 0.001326 is 1.1% of average load 0.119078 LDB: TIME 4768.71 LOAD: AVG 0.119078 MAX 0.172248 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.836 MB LDB: TIME 4768.71 LOAD: AVG 0.119078 MAX 0.172248 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.035 MB LDB: TIME 4768.71 LOAD: AVG 0.119078 MAX 0.172248 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.035 MB LDB: ============== END OF LOAD BALANCING =============== 4768.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4768.71 PRESSURE: 1833000 148.894 47.2946 -81.8221 47.2942 71.4129 7.54899 -81.8217 7.54821 -173.737 GPRESSURE: 1833000 175.941 31.0287 -59.0012 -18.8684 71.9556 -17.6684 -120.328 76.9764 -101.025 PRESSAVG: 1833000 7.98069 24.3291 -18.6936 24.3291 55.4575 -17.6612 -18.6935 -17.6612 -51.9016 GPRESSAVG: 1833000 8.04946 24.6117 -19.1008 24.133 55.1215 -18.4319 -18.5762 -17.4736 -51.5487 TIMING: 1833000 CPU: 4767, 0.00259128/step Wall: 4767, 0.00259128/step, 5.87862 hours remaining, 210.582031 MB of memory in use. ENERGY: 1833000 572.0259 1764.2557 1748.7375 98.8947 -212129.5064 18100.6034 0.0000 0.0000 34843.0551 -155001.9344 302.1770 -189844.9894 -154894.7075 299.1096 15.5234 48.9573 562098.8503 3.8455 3.8741 PRESSURE: 1834000 -212.306 -46.9206 82.3782 -46.921 -32.0268 -88.747 82.3779 -88.7461 -82.1837 GPRESSURE: 1834000 -142.587 -26.2979 112.258 -62.0129 -19.1503 -51.4573 69.6933 -74.7706 -48.8445 PRESSAVG: 1834000 21.5566 13.7682 17.7317 13.7682 7.03628 14.4607 17.7317 14.4607 -23.6873 GPRESSAVG: 1834000 21.4416 13.5345 17.7234 14.1427 7.17948 14.6474 17.6137 14.8384 -23.8566 TIMING: 1834000 CPU: 4769.57, 0.00257078/step Wall: 4769.57, 0.00257078/step, 5.83138 hours remaining, 210.781250 MB of memory in use. ENERGY: 1834000 591.7878 1777.1873 1759.1835 105.0110 -211923.9518 18005.6937 0.0000 0.0000 34722.5317 -154962.5568 301.1318 -189685.0885 -154871.3583 300.4148 -108.8388 -70.1938 562713.0802 1.6352 1.5882 WRITING COORDINATES TO DCD FILE MD.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: 1835000 -179.795 189.555 -113.718 189.555 242.567 -8.79492 -113.718 -8.79421 -4.78729 GPRESSURE: 1835000 -136.286 92.082 -150.815 217.105 261.961 -81.3338 -20.4916 94.0642 29.6976 PRESSAVG: 1835000 -17.8881 -9.53024 -12.0487 -9.53026 13.2174 -16.6865 -12.0487 -16.6865 5.36528 GPRESSAVG: 1835000 -17.7378 -9.37708 -12.0988 -9.72429 12.9688 -16.7165 -11.9189 -16.7366 5.3086 TIMING: 1835000 CPU: 4772.16, 0.00259375/step Wall: 4772.16, 0.00259375/step, 5.88277 hours remaining, 210.781250 MB of memory in use. ENERGY: 1835000 613.4419 1717.5485 1739.4641 109.6860 -211826.1330 18204.6575 0.0000 0.0000 34319.4396 -155121.8953 297.6360 -189441.3349 -155036.4262 300.2030 19.3279 51.7909 562388.7981 0.2315 0.1798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1835000 PRESSURE: 1836000 280.997 -56.6214 -99.4438 -56.6218 62.8438 147.508 -99.444 147.508 -161.87 GPRESSURE: 1836000 340.51 -168.571 -115.833 50.0815 89.9994 67.7114 -25.0975 108.576 -164.204 PRESSAVG: 1836000 9.69177 11.2865 -20.488 11.2865 21.3958 -0.799926 -20.488 -0.799979 -33.7421 GPRESSAVG: 1836000 9.76069 11.1238 -20.4064 11.7217 21.3489 -0.510267 -20.4824 -0.991071 -33.74 TIMING: 1836000 CPU: 4774.74, 0.00257634/step Wall: 4774.74, 0.00257634/step, 5.84256 hours remaining, 210.781250 MB of memory in use. ENERGY: 1836000 628.3875 1787.0294 1780.9689 94.7252 -212853.8090 18477.1774 0.0000 0.0000 34534.2106 -155551.3099 299.4986 -190085.5205 -155463.2136 298.8955 60.6568 88.7685 560954.6738 -0.8848 -0.8768 LDB: ============= START OF LOAD BALANCING ============== 4778.78 LDB: ============== END OF LOAD BALANCING =============== 4778.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4778.78 LDB: ============= START OF LOAD BALANCING ============== 4779.04 LDB: Largest compute 5797 load 0.022735 is 19.1% of average load 0.119022 LDB: Average compute 0.001324 is 1.1% of average load 0.119022 LDB: TIME 4779.04 LOAD: AVG 0.119022 MAX 0.171634 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 4779.04 LOAD: AVG 0.119022 MAX 0.171634 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 4779.04 LOAD: AVG 0.119022 MAX 0.171634 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4779.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4779.05 PRESSURE: 1837000 -235.695 37.4398 40.5233 37.4402 90.8094 33.0234 40.5228 33.0236 157.475 GPRESSURE: 1837000 -189.823 6.38847 79.0408 65.9984 121.984 145.943 -40.7632 -45.9112 194.101 PRESSAVG: 1837000 -4.16242 11.0426 -9.47262 11.0426 -7.33473 34.9545 -9.4726 34.9545 12.0663 GPRESSAVG: 1837000 -4.1424 11.5038 -8.75756 10.399 -7.22852 35.2071 -10.0051 34.5857 12.0804 TIMING: 1837000 CPU: 4777.33, 0.00259134/step Wall: 4777.33, 0.00259134/step, 5.87586 hours remaining, 211.351562 MB of memory in use. ENERGY: 1837000 599.1434 1813.4713 1782.2312 96.6645 -212511.6115 18328.9788 0.0000 0.0000 34495.6501 -155395.4721 299.1642 -189891.1223 -155297.0181 299.3304 4.1963 42.0872 561697.4942 0.1897 0.2365 PRESSURE: 1838000 -47.3679 95.4981 20.7613 95.4989 -87.8563 -123.806 20.7621 -123.807 68.22 GPRESSURE: 1838000 23.3714 79.0757 6.37114 52.4263 -69.4798 -65.6936 -5.06093 -147.458 82.0474 PRESSAVG: 1838000 -2.49641 -10.8486 -0.139657 -10.8485 -5.44078 20.3563 -0.139626 20.3563 11.1898 GPRESSAVG: 1838000 -2.50778 -11.2879 -0.631917 -10.5947 -5.08331 20.099 0.0910188 20.7777 10.9189 TIMING: 1838000 CPU: 4779.9, 0.00256756/step Wall: 4779.9, 0.00256756/step, 5.82123 hours remaining, 211.351562 MB of memory in use. ENERGY: 1838000 607.5163 1765.6842 1753.8385 94.4394 -212693.3177 18482.5976 0.0000 0.0000 34475.7717 -155513.4701 298.9918 -189989.2418 -155426.3972 298.9163 -22.3348 11.9797 561029.3813 1.0842 1.1093 PRESSURE: 1839000 -116.233 -75.1881 91.5032 -75.187 -51.2091 -60.7192 91.5032 -60.7192 -39.6986 GPRESSURE: 1839000 -76.0402 -34.6729 59.9051 -78.9065 -52.074 -57.0396 55.1613 -30.4632 21.2187 PRESSAVG: 1839000 -8.12224 -10.1372 -12.3332 -10.1372 34.9991 -14.5641 -12.3333 -14.5642 6.42629 GPRESSAVG: 1839000 -7.85672 -10.1991 -12.2535 -9.78527 34.3094 -15.2651 -12.113 -14.3047 6.77055 TIMING: 1839000 CPU: 4782.46, 0.00256513/step Wall: 4782.46, 0.00256513/step, 5.81501 hours remaining, 211.351562 MB of memory in use. ENERGY: 1839000 590.4345 1806.0449 1738.4569 89.5522 -212196.2556 18057.9784 0.0000 0.0000 34370.0136 -155543.7752 298.0746 -189913.7888 -155448.9803 298.8245 -69.0471 -35.6318 561241.8351 11.1010 11.0744 PRESSURE: 1840000 92.4698 76.5275 -100.698 76.5283 -240.729 -62.438 -100.698 -62.4365 183.289 GPRESSURE: 1840000 121.05 133.301 13.0955 52.2933 -197.888 -81.0427 -137.512 -76.4833 202.051 PRESSAVG: 1840000 10.9678 -35.8568 14.4864 -35.8568 -2.85313 -16.9568 14.4864 -16.9569 6.72803 GPRESSAVG: 1840000 10.7969 -35.2331 14.1176 -35.6282 -2.52079 -16.3776 15.181 -17.1403 6.56009 TIMING: 1840000 CPU: 4785.03, 0.00256744/step Wall: 4785.03, 0.00256744/step, 5.81954 hours remaining, 211.351562 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: 1840000 616.6747 1787.5062 1723.4737 102.2349 -212770.2914 18427.1145 0.0000 0.0000 34577.9493 -155535.3381 299.8779 -190113.2874 -155451.0165 298.7540 11.6765 41.7374 562100.2845 4.9476 4.9454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1840000 WRITING COORDINATES TO DCD FILE MD.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 ============== 4789.34 LDB: ============== END OF LOAD BALANCING =============== 4789.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4789.34 LDB: ============= START OF LOAD BALANCING ============== 4789.6 LDB: Largest compute 5797 load 0.022918 is 19.2% of average load 0.119108 LDB: Average compute 0.001326 is 1.1% of average load 0.119108 LDB: TIME 4789.6 LOAD: AVG 0.119108 MAX 0.169017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.668 MB LDB: TIME 4789.6 LOAD: AVG 0.119108 MAX 0.169017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: TIME 4789.6 LOAD: AVG 0.119108 MAX 0.169017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4789.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4789.61 PRESSURE: 1841000 147.175 62.5401 -33.0119 62.5398 -282.379 -92.9392 -33.0119 -92.9402 -15.6478 GPRESSURE: 1841000 161.831 110.236 -21.132 120.046 -216.358 -59.42 -3.61876 -76.6192 -7.10857 PRESSAVG: 1841000 26.173 5.42323 -0.94121 5.42321 -21.3789 -17.2474 -0.941222 -17.2474 -13.9155 GPRESSAVG: 1841000 26.0022 5.21842 -1.03809 5.16685 -21.2379 -16.854 -1.48909 -17.2766 -14.0591 TIMING: 1841000 CPU: 4787.88, 0.00285352/step Wall: 4787.88, 0.00285352/step, 6.46719 hours remaining, 212.835938 MB of memory in use. ENERGY: 1841000 644.8094 1778.3470 1736.4365 96.1117 -212621.5075 18395.3907 0.0000 0.0000 34501.0083 -155469.4038 299.2106 -189970.4122 -155378.0663 298.6716 -50.2840 -20.5450 563039.3106 -3.0405 -3.0983 PRESSURE: 1842000 -59.3568 24.1213 -85.7274 24.122 203.076 159.035 -85.7274 159.036 81.3432 GPRESSURE: 1842000 -11.6801 54.8575 -98.0935 80.7321 213.254 118.808 -100.102 200.19 129.571 PRESSAVG: 1842000 32.05 8.54112 -31.2637 8.54114 -48.0173 1.77141 -31.2637 1.7714 -4.66986 GPRESSAVG: 1842000 32.1885 8.69302 -31.0221 8.66616 -48.2368 1.35332 -31.5659 1.47676 -4.71739 TIMING: 1842000 CPU: 4790.45, 0.0025703/step Wall: 4790.45, 0.0025703/step, 5.82459 hours remaining, 213.039062 MB of memory in use. ENERGY: 1842000 620.6273 1787.5162 1751.2342 97.3187 -212622.1419 18472.9927 0.0000 0.0000 34287.8009 -155604.6519 297.3616 -189892.4528 -155512.6047 298.7881 75.0208 110.3819 560756.4601 -6.8790 -6.9219 PRESSURE: 1843000 200.447 2.6656 59.9996 2.66624 203.792 -211.256 60.0005 -211.257 115.817 GPRESSURE: 1843000 251.119 18.3099 -4.65664 114.644 232.391 -151.569 70.6241 -176.73 140.668 PRESSAVG: 1843000 -20.7722 27.6074 -24.2673 27.6074 13.168 -8.99807 -24.2673 -8.99812 11.3593 GPRESSAVG: 1843000 -21.02 27.5619 -23.8045 27.4666 13.5914 -8.59276 -24.213 -9.50585 11.3432 TIMING: 1843000 CPU: 4793.02, 0.00256795/step Wall: 4793.02, 0.00256795/step, 5.81855 hours remaining, 213.039062 MB of memory in use. ENERGY: 1843000 570.9612 1739.9138 1734.7893 105.5899 -212831.1342 18661.6512 0.0000 0.0000 34231.4457 -155786.7830 296.8728 -190018.2287 -155692.6461 297.8740 173.3521 208.0590 559361.2258 1.2517 1.3049 PRESSURE: 1844000 157.842 -121.723 -201.934 -121.722 300.126 -93.7493 -201.934 -93.7506 329.24 GPRESSURE: 1844000 183.888 -68.1848 -258.341 -83.3299 331.435 -62.6718 -157.721 -127.869 371.753 PRESSAVG: 1844000 -5.28243 -21.1987 18.6061 -21.1987 -32.2626 -10.0309 18.6061 -10.0309 59.1982 GPRESSAVG: 1844000 -5.3145 -21.3488 18.2964 -21.0733 -32.1974 -10.2367 19.0247 -9.67737 59.1986 TIMING: 1844000 CPU: 4795.59, 0.00257355/step Wall: 4795.59, 0.00257355/step, 5.83052 hours remaining, 213.039062 MB of memory in use. ENERGY: 1844000 579.5486 1784.7192 1732.8708 92.0583 -213236.6918 18759.0686 0.0000 0.0000 34509.3317 -155779.0946 299.2828 -190288.4263 -155689.7062 297.7679 262.4027 295.6921 561005.9479 7.2177 7.2289 LDB: ============= START OF LOAD BALANCING ============== 4799.63 LDB: ============== END OF LOAD BALANCING =============== 4799.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4799.63 LDB: ============= START OF LOAD BALANCING ============== 4799.89 LDB: Largest compute 5797 load 0.023205 is 19.5% of average load 0.118969 LDB: Average compute 0.001333 is 1.1% of average load 0.118969 LDB: TIME 4799.89 LOAD: AVG 0.118969 MAX 0.168861 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.035 MB LDB: TIME 4799.89 LOAD: AVG 0.118969 MAX 0.168861 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.035 MB LDB: TIME 4799.89 LOAD: AVG 0.118969 MAX 0.168861 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.035 MB LDB: ============== END OF LOAD BALANCING =============== 4799.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4799.9 WRITING COORDINATES TO DCD FILE MD.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: 1845000 319.079 77.7447 -104.944 77.7454 -124.529 -163.399 -104.944 -163.398 13.4501 GPRESSURE: 1845000 262.327 91.1462 -90.6073 179.996 -41.9005 -165.893 -77.2576 -120.975 73.4564 PRESSAVG: 1845000 14.1283 14.4068 -6.81778 14.4068 24.2508 2.15604 -6.81784 2.15608 -37.4809 GPRESSAVG: 1845000 14.0947 14.5235 -6.77635 14.5513 24.178 2.48751 -6.94947 2.25156 -37.3858 TIMING: 1845000 CPU: 4798.23, 0.00263366/step Wall: 4798.23, 0.00263366/step, 5.96597 hours remaining, 210.722656 MB of memory in use. ENERGY: 1845000 619.5005 1794.0478 1728.1514 97.1921 -212499.4415 18442.7780 0.0000 0.0000 34247.8437 -155569.9279 297.0151 -189817.7716 -155483.5220 297.8209 69.3334 97.9610 562438.2577 0.2994 0.2956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1845000 PRESSURE: 1846000 -114.697 -47.3453 -32.9675 -47.3453 -135.626 145.806 -32.9668 145.806 131.751 GPRESSURE: 1846000 -85.5948 2.80597 -12.3636 -114.914 -112.185 155.965 -61.0365 149.452 169.413 PRESSAVG: 1846000 -12.0833 14.0445 3.40448 14.0445 9.51268 -0.85894 3.40448 -0.858932 -8.1654 GPRESSAVG: 1846000 -11.9882 13.458 3.73648 14.3942 9.6224 -1.20738 3.6584 -1.01667 -8.20995 TIMING: 1846000 CPU: 4800.8, 0.0025702/step Wall: 4800.8, 0.0025702/step, 5.82151 hours remaining, 210.722656 MB of memory in use. ENERGY: 1846000 628.5923 1746.9520 1733.8914 108.7461 -212845.7721 18529.1466 0.0000 0.0000 34365.4648 -155732.9789 298.0351 -190098.4437 -155638.7386 297.4951 -39.5240 -9.4557 562320.8859 -3.5787 -3.5252 PRESSURE: 1847000 -292.529 218.478 53.424 218.478 -137.453 -74.2347 53.4251 -74.2356 -132.653 GPRESSURE: 1847000 -278.858 139.481 13.2564 238.681 -113.151 -37.2658 -19.7758 -122.936 -82.4545 PRESSAVG: 1847000 -29.4687 -14.0885 -9.14564 -14.0884 2.26813 28.2392 -9.14562 28.2392 33.4577 GPRESSAVG: 1847000 -29.0891 -13.7675 -9.89243 -14.2308 1.89683 28.3792 -9.23605 28.0143 33.3558 TIMING: 1847000 CPU: 4803.36, 0.00256399/step Wall: 4803.36, 0.00256399/step, 5.80672 hours remaining, 210.722656 MB of memory in use. ENERGY: 1847000 629.6442 1786.8500 1737.7543 103.3319 -212547.4352 18114.1245 0.0000 0.0000 34503.4624 -155672.2677 299.2319 -190175.7302 -155581.0843 298.8894 -187.5451 -158.1544 561242.0653 2.0857 2.0545 PRESSURE: 1848000 -159.048 -291.312 -59.4817 -291.312 -23.6228 -307.03 -59.4811 -307.03 46.5455 GPRESSURE: 1848000 -101.968 -295.376 -60.0005 -275.766 -37.8076 -225.889 -53.9413 -336.098 103.159 PRESSAVG: 1848000 -31.393 0.285079 -8.04076 0.28508 18.8304 8.17614 -8.0407 8.17619 8.68274 GPRESSAVG: 1848000 -31.7548 0.398299 -7.09759 0.273017 18.7366 8.0333 -7.94421 8.19647 9.14137 TIMING: 1848000 CPU: 4805.93, 0.00256844/step Wall: 4805.93, 0.00256844/step, 5.81609 hours remaining, 210.722656 MB of memory in use. ENERGY: 1848000 613.7899 1761.3699 1765.4829 101.4229 -212427.5670 18195.1141 0.0000 0.0000 34448.4624 -155541.9250 298.7549 -189990.3875 -155446.2485 299.0842 -45.3750 -12.2057 561278.9906 -1.2933 -1.2923 LDB: ============= START OF LOAD BALANCING ============== 4809.97 LDB: ============== END OF LOAD BALANCING =============== 4809.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4809.97 LDB: ============= START OF LOAD BALANCING ============== 4810.23 LDB: Largest compute 5797 load 0.023365 is 19.6% of average load 0.118942 LDB: Average compute 0.001337 is 1.1% of average load 0.118942 LDB: TIME 4810.23 LOAD: AVG 0.118942 MAX 0.170602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.98 MB LDB: TIME 4810.23 LOAD: AVG 0.118942 MAX 0.170602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.18 MB LDB: TIME 4810.23 LOAD: AVG 0.118942 MAX 0.170602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.18 MB LDB: ============== END OF LOAD BALANCING =============== 4810.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4810.24 PRESSURE: 1849000 104.101 103.713 -1.26075 103.714 249.097 85.9571 -1.26045 85.9582 -409.682 GPRESSURE: 1849000 94.099 99.2662 1.94552 75.209 336.647 72.9262 -0.0707669 35.5134 -389.693 PRESSAVG: 1849000 13.1402 0.82468 -9.13544 0.82468 17.7923 -23.249 -9.13544 -23.249 -11.7461 GPRESSAVG: 1849000 13.6107 0.794351 -9.08406 0.750166 17.8326 -23.5801 -9.56724 -22.9952 -11.7777 TIMING: 1849000 CPU: 4808.51, 0.00258435/step Wall: 4808.51, 0.00258435/step, 5.8514 hours remaining, 212.003906 MB of memory in use. ENERGY: 1849000 609.4945 1785.6235 1749.5863 89.4063 -212583.7844 18378.5811 0.0000 0.0000 34408.1786 -155562.9142 298.4056 -189971.0928 -155475.6094 299.5275 -18.8278 13.6844 562963.0591 6.3955 6.5552 WRITING COORDINATES TO DCD FILE MD.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: 1850000 37.7716 166.818 324.712 166.817 241.917 127.194 324.712 127.193 -41.2348 GPRESSURE: 1850000 105.53 231.837 301.123 164.525 239.083 245.222 274.672 69.8881 2.66241 PRESSAVG: 1850000 6.60059 10.6609 25.0276 10.6609 6.96615 5.00015 25.0276 5.00008 -25.7326 GPRESSAVG: 1850000 6.75572 10.8264 24.9278 10.4404 7.00081 5.62011 24.9365 4.76654 -25.8753 TIMING: 1850000 CPU: 4811.1, 0.0025884/step Wall: 4811.1, 0.0025884/step, 5.85986 hours remaining, 212.203125 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: 1850000 603.2280 1773.6580 1732.8391 95.6290 -212903.2338 18548.7007 0.0000 0.0000 34434.3077 -155714.8713 298.6322 -190149.1790 -155609.8212 298.4836 79.4847 115.7584 561327.7484 -4.0553 -4.0396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1850000 PRESSURE: 1851000 27.0176 -108.014 48.1466 -108.013 150.972 -129.864 48.1469 -129.864 67.4461 GPRESSURE: 1851000 57.5299 -59.1276 66.5089 -184.523 201.687 -183.569 37.3155 -120.872 90.3948 PRESSAVG: 1851000 18.6737 -10.7799 22.0647 -10.7799 -15.9225 -9.12085 22.0647 -9.12087 -0.82011 GPRESSAVG: 1851000 18.3526 -11.0322 21.9167 -10.6012 -15.8546 -9.66623 22.0906 -9.29747 -0.624144 TIMING: 1851000 CPU: 4813.68, 0.00257827/step Wall: 4813.68, 0.00257827/step, 5.83619 hours remaining, 212.203125 MB of memory in use. ENERGY: 1851000 595.3611 1743.6741 1724.0378 110.1203 -213022.6585 18610.4493 0.0000 0.0000 34462.6627 -155776.3533 298.8781 -190239.0160 -155681.3435 298.5988 81.8119 116.5372 561781.4339 0.6437 0.6246 PRESSURE: 1852000 264.993 6.59397 -235.605 6.59356 173.3 -221.434 -235.603 -221.433 -109.687 GPRESSURE: 1852000 265.577 38.8785 -102.324 13.9002 182.069 -192.628 -231.201 -237.895 -16.3225 PRESSAVG: 1852000 6.30753 8.90681 24.1307 8.90682 20.6717 -8.44553 24.1307 -8.44555 -40.8898 GPRESSAVG: 1852000 6.88447 9.06535 24.1869 8.68659 20.6115 -8.14645 24.6009 -8.26421 -41.3406 TIMING: 1852000 CPU: 4816.25, 0.00256856/step Wall: 4816.25, 0.00256856/step, 5.81351 hours remaining, 212.203125 MB of memory in use. ENERGY: 1852000 609.9984 1747.8388 1760.1122 108.3948 -212696.3982 18430.2981 0.0000 0.0000 34469.0898 -155570.6662 298.9338 -190039.7560 -155478.9447 298.3812 109.5351 143.7746 559788.9613 -4.6369 -4.6149 LDB: ============= START OF LOAD BALANCING ============== 4820.29 LDB: ============== END OF LOAD BALANCING =============== 4820.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4820.29 LDB: ============= START OF LOAD BALANCING ============== 4820.55 LDB: Largest compute 5797 load 0.024294 is 20.4% of average load 0.119029 LDB: Average compute 0.001334 is 1.1% of average load 0.119029 LDB: TIME 4820.55 LOAD: AVG 0.119029 MAX 0.171099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.773 MB LDB: TIME 4820.55 LOAD: AVG 0.119029 MAX 0.171099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.773 MB LDB: TIME 4820.55 LOAD: AVG 0.119029 MAX 0.171099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.773 MB LDB: ============== END OF LOAD BALANCING =============== 4820.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4820.56 PRESSURE: 1853000 202.187 -25.203 131.284 -25.2042 44.651 -117.998 131.283 -117.997 246.146 GPRESSURE: 1853000 220.839 -58.2488 158.71 -105.758 75.0807 -79.8419 147.691 -10.3451 288.52 PRESSAVG: 1853000 23.5548 18.8359 -3.15921 18.8359 -16.796 -2.13452 -3.15919 -2.13452 0.81886 GPRESSAVG: 1853000 23.2623 18.9634 -3.12675 18.6655 -16.6929 -2.11247 -3.48195 -2.00302 0.97686 TIMING: 1853000 CPU: 4818.84, 0.00258523/step Wall: 4818.84, 0.00258523/step, 5.85052 hours remaining, 211.093750 MB of memory in use. ENERGY: 1853000 563.9358 1799.5860 1757.9075 109.4665 -212422.9040 18387.8562 0.0000 0.0000 34370.5405 -155433.6115 298.0792 -189804.1520 -155337.5432 298.7583 164.3279 194.8131 561309.1670 2.5259 2.5154 PRESSURE: 1854000 340.438 110.276 133.961 110.277 98.9967 74.7084 133.961 74.7063 -16.5623 GPRESSURE: 1854000 381.342 65.0986 190.592 110.462 219.801 25.4053 110.83 20.7789 -75.5504 PRESSAVG: 1854000 -12.2275 -9.45436 -0.820156 -9.45441 -9.01399 -13.6493 -0.82015 -13.6493 21.2977 GPRESSAVG: 1854000 -12.4199 -10.041 -0.645691 -8.65147 -9.02187 -13.8981 -0.568169 -13.7704 21.2142 TIMING: 1854000 CPU: 4821.4, 0.00256682/step Wall: 4821.4, 0.00256682/step, 5.80813 hours remaining, 211.093750 MB of memory in use. ENERGY: 1854000 603.2939 1824.8802 1733.1475 100.4582 -212735.0093 18571.6213 0.0000 0.0000 34577.7136 -155323.8946 299.8759 -189901.6082 -155238.8266 298.7094 140.9575 175.1973 561956.9532 0.0187 -0.0759 WRITING COORDINATES TO DCD FILE MD.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: 1855000 -155.753 121.509 141.919 121.51 -92.0114 202.247 141.919 202.246 -250.087 GPRESSURE: 1855000 -121.909 95.5641 165.625 82.2858 -31.0814 237.606 154.656 183.663 -249.073 PRESSAVG: 1855000 5.09195 -21.6887 14.3676 -21.6887 8.90247 -7.72045 14.3677 -7.72053 -11.2028 GPRESSAVG: 1855000 4.94442 -21.3977 14.0335 -22.2497 8.89608 -7.58093 14.4695 -7.52176 -11.063 TIMING: 1855000 CPU: 4826.92, 0.00552116/step Wall: 4826.92, 0.00552116/step, 12.4916 hours remaining, 211.093750 MB of memory in use. ENERGY: 1855000 590.5571 1790.4902 1731.2691 111.2289 -211488.1305 17755.9239 0.0000 0.0000 34391.0854 -155117.5757 298.2573 -189508.6611 -155023.2613 299.7127 -165.9505 -134.0212 563395.9724 0.9306 0.9258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1855000 PRESSURE: 1856000 -26.3742 -108.256 7.12885 -108.256 -67.0502 -103.689 7.12817 -103.689 12.4308 GPRESSURE: 1856000 -5.26519 -136.811 -23.6771 -74.137 -40.1529 -53.3107 66.4712 -30.6122 66.9962 PRESSAVG: 1856000 41.4228 -10.1431 -0.50891 -10.1431 -19.0685 6.07368 -0.508916 6.07367 -19.8337 GPRESSAVG: 1856000 41.6482 -10.0406 -0.288806 -9.98777 -19.29 6.12143 -0.262716 5.91883 -19.9131 TIMING: 1856000 CPU: 4829.66, 0.00274162/step Wall: 4829.66, 0.00274162/step, 6.20216 hours remaining, 211.093750 MB of memory in use. ENERGY: 1856000 631.0640 1772.8930 1748.7748 98.3099 -212951.8737 18423.1402 0.0000 0.0000 34788.6099 -155489.0819 301.7049 -190277.6919 -155397.0094 299.4518 -26.9979 7.1927 560470.9387 0.8402 0.8150 LDB: ============= START OF LOAD BALANCING ============== 4833.7 LDB: ============== END OF LOAD BALANCING =============== 4833.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4833.7 LDB: ============= START OF LOAD BALANCING ============== 4833.96 LDB: Largest compute 5797 load 0.023414 is 19.7% of average load 0.118994 LDB: Average compute 0.001330 is 1.1% of average load 0.118994 LDB: TIME 4833.96 LOAD: AVG 0.118994 MAX 0.167355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.668 MB LDB: TIME 4833.96 LOAD: AVG 0.118994 MAX 0.167355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.738 MB LDB: TIME 4833.96 LOAD: AVG 0.118994 MAX 0.167355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4833.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4833.97 PRESSURE: 1857000 -110.889 113.29 135.56 113.287 -214.222 -85.4042 135.559 -85.4058 60.848 GPRESSURE: 1857000 -130.518 62.9636 74.1331 123.194 -114.64 -50.9345 162.162 -172.816 70.921 PRESSAVG: 1857000 7.41542 -28.1054 -4.60753 -28.1054 29.1802 -5.95076 -4.60749 -5.95081 -14.029 GPRESSAVG: 1857000 7.36987 -28.211 -4.07559 -28.3296 29.3131 -6.18631 -4.78214 -5.99026 -14.1205 TIMING: 1857000 CPU: 4832.24, 0.00257873/step Wall: 4832.24, 0.00257873/step, 5.83294 hours remaining, 211.296875 MB of memory in use. ENERGY: 1857000 611.1891 1804.8259 1743.7587 96.3424 -212064.4512 18169.5112 0.0000 0.0000 34325.4573 -155313.3666 297.6882 -189638.8239 -155220.1732 299.4642 -88.0875 -58.0791 561153.4605 7.5222 7.5208 PRESSURE: 1858000 -97.6364 -162.64 -101.751 -162.64 24.5072 97.1496 -101.751 97.1498 -171.405 GPRESSURE: 1858000 0.909101 -189.857 -154.939 -78.1439 -10.5616 36.2651 -105.455 109.944 -129.603 PRESSAVG: 1858000 -31.207 -22.2703 -4.29474 -22.2703 29.7551 31.0471 -4.29473 31.0471 17.8884 GPRESSAVG: 1858000 -31.2078 -21.8765 -4.63111 -21.9933 29.723 31.0283 -4.0511 31.0739 17.8135 TIMING: 1858000 CPU: 4834.81, 0.00256668/step Wall: 4834.81, 0.00256668/step, 5.80498 hours remaining, 211.296875 MB of memory in use. ENERGY: 1858000 611.4436 1771.6692 1737.2221 88.6479 -212017.6364 18102.8025 0.0000 0.0000 34500.0704 -155205.7806 299.2025 -189705.8511 -155112.2073 299.7292 -81.5115 -46.4185 561411.6655 5.4788 5.4429 PRESSURE: 1859000 -260.198 -116.306 -204.389 -116.306 -315.277 -49.3211 -204.389 -49.321 43.9512 GPRESSURE: 1859000 -196.021 -97.0885 -91.4855 -109.969 -279.159 5.20491 -208.696 -77.5516 59.1505 PRESSAVG: 1859000 20.7371 8.80985 6.5352 8.80981 -18.7008 37.9103 6.53521 37.9103 -20.1863 GPRESSAVG: 1859000 20.7678 8.58939 6.71963 8.81449 -18.8095 38.0491 6.35015 37.8983 -20.0474 TIMING: 1859000 CPU: 4837.37, 0.00256158/step Wall: 4837.37, 0.00256158/step, 5.79274 hours remaining, 211.296875 MB of memory in use. ENERGY: 1859000 605.6649 1795.8362 1768.1609 112.8915 -212136.4349 18021.9845 0.0000 0.0000 34457.8521 -155374.0448 298.8364 -189831.8969 -155276.5916 299.1754 -177.1746 -138.6764 562759.5201 -6.0500 -6.0297 PRESSURE: 1860000 -64.0411 -108.826 81.5295 -108.826 91.4793 -21.2034 81.5301 -21.2026 -194.192 GPRESSURE: 1860000 -48.5113 -140.04 115.737 -100.799 155.277 22.1627 83.0849 54.6742 -174.887 PRESSAVG: 1860000 23.2829 -7.32518 3.16788 -7.32515 -8.61984 6.75432 3.1679 6.75429 -2.13926 GPRESSAVG: 1860000 23.2791 -7.432 2.75958 -7.49765 -8.54134 6.86801 3.34459 6.75768 -2.24504 TIMING: 1860000 CPU: 4839.94, 0.00256634/step Wall: 4839.94, 0.00256634/step, 5.80278 hours remaining, 211.296875 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: 1860000 634.4206 1720.2543 1727.2625 103.7061 -212697.3304 18474.0365 0.0000 0.0000 34523.8636 -155513.7868 299.4088 -190037.6504 -155418.8522 298.9680 -55.5847 -22.7071 562370.3960 4.1746 4.1642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1860000 WRITING COORDINATES TO DCD FILE MD.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 ============== 4844.01 LDB: ============== END OF LOAD BALANCING =============== 4844.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4844.01 LDB: ============= START OF LOAD BALANCING ============== 4844.27 LDB: Largest compute 5797 load 0.023494 is 19.7% of average load 0.119035 LDB: Average compute 0.001334 is 1.1% of average load 0.119035 LDB: TIME 4844.27 LOAD: AVG 0.119035 MAX 0.168754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.234 MB LDB: TIME 4844.27 LOAD: AVG 0.119035 MAX 0.168754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: TIME 4844.27 LOAD: AVG 0.119035 MAX 0.168754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: ============== END OF LOAD BALANCING =============== 4844.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4844.28 PRESSURE: 1861000 -21.8846 121.619 57.2254 121.619 117.003 -28.7438 57.2262 -28.7442 183.825 GPRESSURE: 1861000 26.8054 172.479 66.9109 85.8942 159.816 3.89664 70.1933 -41.9488 188.537 PRESSAVG: 1861000 19.8362 -2.08016 8.53736 -2.08015 -8.65086 5.91403 8.53737 5.91396 -20.323 GPRESSAVG: 1861000 19.8544 -1.70432 8.78298 -2.1006 -8.54441 5.51812 8.32798 6.02451 -20.4724 TIMING: 1861000 CPU: 4842.55, 0.0026122/step Wall: 4842.55, 0.0026122/step, 5.90575 hours remaining, 211.746094 MB of memory in use. ENERGY: 1861000 593.6595 1774.3304 1724.8922 87.7946 -212790.8343 18544.1268 0.0000 0.0000 34436.3742 -155629.6565 298.6501 -190066.0307 -155541.0393 299.0052 92.9811 125.0528 561988.0102 -3.0459 -3.0542 PRESSURE: 1862000 23.3869 -24.8881 -46.6904 -24.8885 169.584 -3.7639 -46.6912 -3.76399 92.0464 GPRESSURE: 1862000 38.2572 -58.1534 -123.83 6.27588 241.812 -10.4502 -37.4113 5.52392 112.734 PRESSAVG: 1862000 -6.45676 -28.0114 -0.802321 -28.0114 -7.13188 -9.98571 -0.802291 -9.98572 25.0218 GPRESSAVG: 1862000 -6.56465 -28.384 -1.09186 -28.0458 -7.15979 -9.91926 -1.07822 -9.65207 25.3657 TIMING: 1862000 CPU: 4845.12, 0.00257108/step Wall: 4845.12, 0.00257108/step, 5.81207 hours remaining, 211.746094 MB of memory in use. ENERGY: 1862000 620.5782 1774.6493 1720.7135 95.2416 -212910.5702 18720.6854 0.0000 0.0000 34630.5800 -155348.1221 300.3343 -189978.7021 -155256.4944 298.9072 95.0057 130.9344 563621.9760 3.8111 3.8804 PRESSURE: 1863000 32.2701 20.6838 -149.453 20.6829 142.179 -59.1147 -149.454 -59.1153 30.2817 GPRESSURE: 1863000 73.0539 -26.5694 -156.415 63.0141 145.411 -27.2687 -124.157 -62.8739 74.1715 PRESSAVG: 1863000 10.9799 26.0229 -15.308 26.0228 34.8318 -18.4807 -15.308 -18.4808 -51.8671 GPRESSAVG: 1863000 11.1152 25.8099 -15.1992 26.1147 34.9295 -18.5497 -14.9415 -18.7748 -52.1361 TIMING: 1863000 CPU: 4847.69, 0.0025656/step Wall: 4847.69, 0.0025656/step, 5.79897 hours remaining, 211.746094 MB of memory in use. ENERGY: 1863000 596.9636 1803.1542 1730.5637 99.6965 -212456.3174 18276.6997 0.0000 0.0000 34436.2775 -155512.9622 298.6493 -189949.2397 -155408.8894 298.8236 68.2438 97.5455 559913.5756 -2.0185 -2.0305 PRESSURE: 1864000 26.2817 81.0095 -135.72 81.0097 -245.563 -141.868 -135.72 -141.866 -107.764 GPRESSURE: 1864000 66.2004 54.7506 -109.131 109.91 -229.565 -27.2885 -219.495 -168.63 -59.4033 PRESSAVG: 1864000 -2.4659 -3.49369 12.9534 -3.49374 -10.0537 -32.4895 12.9534 -32.4895 19.4244 GPRESSAVG: 1864000 -2.40703 -3.23418 12.7042 -3.09916 -10.1729 -32.1792 13.1156 -32.383 19.5503 TIMING: 1864000 CPU: 4850.25, 0.00256497/step Wall: 4850.25, 0.00256497/step, 5.79683 hours remaining, 211.746094 MB of memory in use. ENERGY: 1864000 594.1827 1795.0216 1731.2968 106.8252 -212422.0515 18236.5284 0.0000 0.0000 34356.3361 -155601.8607 297.9560 -189958.1967 -155502.3880 298.7970 -109.0152 -74.2561 562087.1252 2.3016 2.3234 LDB: ============= START OF LOAD BALANCING ============== 4854.29 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4854.29 LDB: =============== DONE WITH MIGRATION ================ 4854.29 LDB: ============= START OF LOAD BALANCING ============== 4854.55 LDB: Largest compute 5795 load 0.023393 is 19.7% of average load 0.119045 LDB: Average compute 0.001334 is 1.1% of average load 0.119045 LDB: TIME 4854.55 LOAD: AVG 0.119045 MAX 0.171945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.773 MB LDB: TIME 4854.55 LOAD: AVG 0.119045 MAX 0.171945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.844 MB LDB: TIME 4854.55 LOAD: AVG 0.119045 MAX 0.171945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4854.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4854.56 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1865000 WRITING COORDINATES TO RESTART FILE AT STEP 1865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1865000 -77.0672 -79.8278 85.1208 -79.8281 -139.356 21.7108 85.1198 21.7108 -319.207 GPRESSURE: 1865000 -3.53265 -81.463 161.674 -55.2902 -145.92 40.1353 -6.34059 46.3407 -279.788 PRESSAVG: 1865000 -10.8383 32.1618 -8.26456 32.1618 30.1696 25.2482 -8.26456 25.2482 -8.36375 GPRESSAVG: 1865000 -10.9584 32.2668 -8.42623 31.9901 29.9974 25.3491 -8.1145 25.0387 -8.37484 TIMING: 1865000 CPU: 4853.32, 0.00306596/step Wall: 4853.32, 0.00306596/step, 6.92821 hours remaining, 211.804688 MB of memory in use. ENERGY: 1865000 572.6496 1785.1950 1735.6860 96.7968 -212249.1648 17972.7087 0.0000 0.0000 34342.2531 -155743.8754 297.8338 -190086.1286 -155647.4887 298.9317 -178.5433 -143.0801 561418.6380 3.6558 3.5547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1865000 PRESSURE: 1866000 41.1029 220.377 -70.3352 220.377 4.05343 -29.1159 -70.3359 -29.115 -178.868 GPRESSURE: 1866000 90.9552 195.053 -54.9201 241.489 64.6378 33.3733 -32.8144 -63.5224 -180.449 PRESSAVG: 1866000 -13.5185 -6.81393 -21.3572 -6.81396 -13.2043 1.34618 -21.3572 1.34619 20.968 GPRESSAVG: 1866000 -13.7646 -6.70058 -21.3964 -6.69869 -13.0734 1.45938 -21.8029 1.45283 21.0045 TIMING: 1866000 CPU: 4855.91, 0.00258916/step Wall: 4855.91, 0.00258916/step, 5.85005 hours remaining, 211.804688 MB of memory in use. ENERGY: 1866000 570.4182 1753.0682 1727.6163 96.4178 -212577.6260 18369.7200 0.0000 0.0000 34370.4498 -155689.9358 298.0784 -190060.3855 -155595.0941 298.6047 -44.5707 -8.2854 562025.9871 -1.9183 -1.9445 PRESSURE: 1867000 -96.5434 49.147 74.125 49.1475 99.4125 -5.86304 74.124 -5.86359 215.456 GPRESSURE: 1867000 -58.8278 -16.3849 57.2633 67.6522 150.026 4.18258 105.42 -45.2705 235.413 PRESSAVG: 1867000 -31.8517 -40.4592 6.25736 -40.4592 36.5302 -8.56376 6.25734 -8.56376 -0.92122 GPRESSAVG: 1867000 -31.7092 -40.44 6.44782 -40.3237 36.4856 -8.43229 6.10387 -8.49823 -0.894589 TIMING: 1867000 CPU: 4858.48, 0.00256963/step Wall: 4858.48, 0.00256963/step, 5.80521 hours remaining, 211.804688 MB of memory in use. ENERGY: 1867000 615.5981 1757.9733 1748.7986 95.3376 -212365.6941 18317.1042 0.0000 0.0000 34209.4973 -155621.3849 296.6825 -189830.8823 -155540.1454 298.3388 72.7750 108.8704 560970.5999 1.2524 1.2939 PRESSURE: 1868000 -70.1158 72.9868 -12.5879 72.9868 -60.2601 -40.043 -12.59 -40.0426 170.909 GPRESSURE: 1868000 37.0502 40.2814 -0.224438 33.0893 -118.682 -45.7409 -18.2745 -36.1574 215.918 PRESSAVG: 1868000 -26.9456 -21.6211 15.1344 -21.6211 17.6252 -19.7866 15.1344 -19.7866 -1.00156 GPRESSAVG: 1868000 -27.0622 -21.7956 14.6549 -22.0362 17.4789 -19.695 15.3466 -19.6306 -0.965414 TIMING: 1868000 CPU: 4861.04, 0.00256582/step Wall: 4861.04, 0.00256582/step, 5.7959 hours remaining, 211.804688 MB of memory in use. ENERGY: 1868000 612.0483 1796.3874 1752.1781 97.9164 -212385.3521 18295.5361 0.0000 0.0000 34329.8308 -155501.4550 297.7261 -189831.2859 -155404.4565 299.1255 13.5110 44.7620 562320.9958 -3.4407 -3.5162 LDB: ============= START OF LOAD BALANCING ============== 4865.08 LDB: ============== END OF LOAD BALANCING =============== 4865.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4865.08 LDB: ============= START OF LOAD BALANCING ============== 4865.34 LDB: Largest compute 5795 load 0.022670 is 19.0% of average load 0.119015 LDB: Average compute 0.001322 is 1.1% of average load 0.119015 LDB: TIME 4865.34 LOAD: AVG 0.119015 MAX 0.173069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.004 MB LDB: TIME 4865.34 LOAD: AVG 0.119015 MAX 0.173069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.074 MB LDB: TIME 4865.34 LOAD: AVG 0.119015 MAX 0.173069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.074 MB LDB: ============== END OF LOAD BALANCING =============== 4865.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4865.35 PRESSURE: 1869000 36.4674 -112.433 78.1158 -112.432 -34.982 25.7428 78.1161 25.7423 -34.8199 GPRESSURE: 1869000 77.9341 -96.0679 138.936 -61.3193 -11.8049 21.8074 14.4263 46.4498 5.09876 PRESSAVG: 1869000 -12.4984 -15.1131 8.57967 -15.1131 -1.12858 -19.8031 8.57967 -19.8031 20.4453 GPRESSAVG: 1869000 -12.3076 -15.0973 8.5355 -15.0219 -1.29682 -19.8009 8.49753 -19.5186 20.5146 TIMING: 1869000 CPU: 4863.63, 0.00258267/step Wall: 4863.63, 0.00258267/step, 5.83324 hours remaining, 212.003906 MB of memory in use. ENERGY: 1869000 616.2031 1758.7851 1730.3042 91.6053 -212508.7326 18399.3175 0.0000 0.0000 34574.8778 -155337.6396 299.8513 -189912.5174 -155244.6905 299.0744 -11.1115 23.7427 561950.3610 2.2728 2.3034 PRESSURE: 1870000 -315.786 92.6667 -4.67498 92.6658 -193.747 -71.1085 -4.67557 -71.1077 -69.2325 GPRESSURE: 1870000 -290.786 115.363 0.714621 34.1965 -157.352 -80.2384 -6.42712 20.9753 -38.6589 PRESSAVG: 1870000 4.87998 -27.5096 -7.99865 -27.5096 4.69468 17.0093 -7.99862 17.0093 -10.2957 GPRESSAVG: 1870000 4.75048 -27.9383 -8.24681 -27.2803 4.97633 16.8003 -7.89145 16.9708 -10.412 TIMING: 1870000 CPU: 4866.19, 0.00256978/step Wall: 4866.19, 0.00256978/step, 5.80341 hours remaining, 212.074219 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: 1870000 624.1880 1771.3890 1727.7175 94.7629 -212375.4761 17960.1422 0.0000 0.0000 34520.6487 -155676.6280 299.3810 -190197.2767 -155582.8660 298.7824 -192.9220 -162.2656 561840.7490 -0.2404 -0.2284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1870000 WRITING COORDINATES TO DCD FILE MD.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 -270.454 3.45923 57.5466 3.45966 -7.21314 -37.206 57.5471 -37.2064 -190.58 GPRESSURE: 1871000 -286.588 -12.5381 104.944 -0.794935 35.0907 -34.5064 -7.43989 10.115 -108.761 PRESSAVG: 1871000 -30.8088 -0.941778 -2.48567 -0.94179 25.9053 -3.47932 -2.48568 -3.4793 22.5347 GPRESSAVG: 1871000 -30.7638 -0.789556 -2.10213 -1.10441 25.8947 -2.89663 -2.45228 -3.59266 22.5407 TIMING: 1871000 CPU: 4868.84, 0.00264875/step Wall: 4868.84, 0.00264875/step, 5.98103 hours remaining, 212.074219 MB of memory in use. ENERGY: 1871000 605.0004 1799.6905 1712.1059 107.9575 -212544.5385 18229.2437 0.0000 0.0000 34335.8479 -155754.6927 297.7783 -190090.5405 -155661.7627 298.3055 -156.0824 -120.0862 562916.2383 5.8771 5.8905 PRESSURE: 1872000 -45.1283 -36.6019 -82.2927 -36.6009 -169.748 -206.702 -82.2937 -206.701 89.5285 GPRESSURE: 1872000 -10.104 -34.0387 -162.509 4.21861 -186.044 -126.355 -27.3764 -208.858 176.944 PRESSAVG: 1872000 -2.99965 17.7811 24.106 17.781 16.9439 -21.8374 24.106 -21.8373 -12.9564 GPRESSAVG: 1872000 -3.06082 17.797 24.0717 17.4428 17.1604 -22.1662 24.174 -21.9672 -12.9677 TIMING: 1872000 CPU: 4871.41, 0.00256218/step Wall: 4871.41, 0.00256218/step, 5.78484 hours remaining, 212.074219 MB of memory in use. ENERGY: 1872000 584.6978 1804.1213 1752.1428 118.2927 -212566.5745 18102.9259 0.0000 0.0000 34324.0331 -155880.3609 297.6758 -190204.3940 -155782.2232 297.9081 -41.7824 -6.4013 559973.0357 0.3293 0.3773 LDB: ============= START OF LOAD BALANCING ============== 4875.44 LDB: ============== END OF LOAD BALANCING =============== 4875.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4875.45 LDB: ============= START OF LOAD BALANCING ============== 4875.7 LDB: Largest compute 5795 load 0.023802 is 20.0% of average load 0.119056 LDB: Average compute 0.001329 is 1.1% of average load 0.119056 LDB: TIME 4875.71 LOAD: AVG 0.119056 MAX 0.171552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 4875.71 LOAD: AVG 0.119056 MAX 0.171552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 4875.71 LOAD: AVG 0.119056 MAX 0.171552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 4875.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4875.71 PRESSURE: 1873000 -184.332 5.75535 -22.1765 5.75657 9.60794 -8.64084 -22.1768 -8.64042 -113.325 GPRESSURE: 1873000 -126.955 -49.2024 -36.6256 92.4461 13.0718 17.7687 -28.1585 -25.5508 -63.0478 PRESSAVG: 1873000 9.27759 3.96127 6.18307 3.96129 3.73086 -53.1338 6.18306 -53.1338 -11.9833 GPRESSAVG: 1873000 9.32652 3.49009 6.264 4.20369 3.72011 -53.079 6.32356 -52.9943 -11.9416 TIMING: 1873000 CPU: 4873.99, 0.00258632/step Wall: 4873.99, 0.00258632/step, 5.83862 hours remaining, 212.265625 MB of memory in use. ENERGY: 1873000 611.3790 1757.8130 1753.4143 91.4017 -212859.2700 18228.7292 0.0000 0.0000 34659.9670 -155756.5658 300.5892 -190416.5328 -155666.2311 297.8561 -96.0162 -58.9771 559303.9454 0.3417 0.3683 PRESSURE: 1874000 -121.626 -136.185 20.5526 -136.184 79.2498 -115.331 20.5526 -115.331 -117.257 GPRESSURE: 1874000 -112.991 -235.569 68.9952 -112.379 131.623 -102.768 18.7898 -113.528 -71.4439 PRESSAVG: 1874000 38.395 -2.6617 -0.864394 -2.6617 26.6 -27.3798 -0.864388 -27.3798 -48.0161 GPRESSAVG: 1874000 38.2179 -2.20696 -0.746646 -3.1 26.662 -27.5529 -0.946663 -27.664 -47.9689 TIMING: 1874000 CPU: 4876.56, 0.0025724/step Wall: 4876.56, 0.0025724/step, 5.80648 hours remaining, 212.468750 MB of memory in use. ENERGY: 1874000 588.4551 1811.7780 1737.2344 100.4143 -212336.9449 18203.4244 0.0000 0.0000 34387.7610 -155507.8776 298.2285 -189895.6386 -155416.8078 298.2987 -53.2110 -17.6041 560925.2645 5.6596 5.6370 WRITING COORDINATES TO DCD FILE MD.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: 1875000 -94.3468 82.3469 -78.8191 82.347 -15.1951 18.8652 -78.8192 18.8659 70.6504 GPRESSURE: 1875000 -32.9693 116.916 -38.0338 32.2276 -17.4253 -14.7078 -71.9188 93.2031 112.551 PRESSAVG: 1875000 1.90836 -1.78267 5.9701 -1.78264 23.0498 9.99846 5.9701 9.99848 -19.1267 GPRESSAVG: 1875000 2.00753 -1.55453 5.79069 -1.77725 22.9529 10.2309 6.03808 9.72623 -19.2373 TIMING: 1875000 CPU: 4879.18, 0.00261709/step Wall: 4879.18, 0.00261709/step, 5.90662 hours remaining, 212.593750 MB of memory in use. ENERGY: 1875000 612.8369 1746.2644 1724.9065 94.0467 -212762.6361 18409.2604 0.0000 0.0000 34183.5188 -155991.8023 296.4572 -190175.3212 -155898.3835 298.5287 -12.9639 20.7189 561473.3909 1.9438 1.9077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1875000 PRESSURE: 1876000 -117.334 149.214 53.8001 149.214 248.882 154.506 53.8003 154.506 -188.933 GPRESSURE: 1876000 -75.5024 119.608 42.7777 90.1502 282.245 160.923 168.697 175.661 -156.138 PRESSAVG: 1876000 15.2734 13.368 -4.94342 13.368 8.89251 -6.05422 -4.94344 -6.05425 -19.7643 GPRESSAVG: 1876000 15.2721 13.4059 -4.73939 13.3843 8.66504 -6.44761 -5.11305 -5.7442 -19.3748 TIMING: 1876000 CPU: 4881.77, 0.00258469/step Wall: 4881.77, 0.00258469/step, 5.83278 hours remaining, 212.593750 MB of memory in use. ENERGY: 1876000 597.6573 1811.4624 1726.2976 99.8439 -212717.1821 18237.9638 0.0000 0.0000 34403.5067 -155840.4504 298.3651 -190243.9572 -155747.2371 297.6996 -19.1285 16.8679 562356.2542 1.4672 1.5208 LDB: ============= START OF LOAD BALANCING ============== 4885.8 LDB: ============== END OF LOAD BALANCING =============== 4885.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4885.81 LDB: ============= START OF LOAD BALANCING ============== 4886.06 LDB: Largest compute 5795 load 0.026115 is 21.9% of average load 0.119032 LDB: Average compute 0.001326 is 1.1% of average load 0.119032 LDB: TIME 4886.07 LOAD: AVG 0.119032 MAX 0.172053 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.328 MB LDB: TIME 4886.07 LOAD: AVG 0.119032 MAX 0.172053 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 4886.07 LOAD: AVG 0.119032 MAX 0.172053 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: ============== END OF LOAD BALANCING =============== 4886.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4886.07 PRESSURE: 1877000 -143.991 55.004 137.253 55.0046 -95.278 9.61037 137.253 9.61012 -132.154 GPRESSURE: 1877000 -157.972 61.421 102.437 74.2701 -37.9179 -52.0862 101.037 50.0498 -78.3971 PRESSAVG: 1877000 44.0281 -21.83 9.76707 -21.83 8.79827 -0.133129 9.7671 -0.133127 -46.0412 GPRESSAVG: 1877000 44.0033 -22.074 9.43783 -21.3873 8.9275 -0.227864 9.55574 -0.117876 -46.3615 TIMING: 1877000 CPU: 4884.34, 0.00257668/step Wall: 4884.34, 0.00257668/step, 5.81399 hours remaining, 212.773438 MB of memory in use. ENERGY: 1877000 585.5836 1792.1666 1732.7360 95.5028 -212427.1988 18150.8569 0.0000 0.0000 34212.9989 -155857.3538 296.7129 -190070.3528 -155767.3526 297.6141 -123.8077 -91.4289 563769.4249 2.2617 2.1898 PRESSURE: 1878000 -4.61504 -48.9693 -122.522 -48.9687 15.0269 135.202 -122.522 135.204 66.3689 GPRESSURE: 1878000 5.74535 -68.0795 -132.025 -18.5582 16.1854 94.5983 -9.75684 162.966 155.541 PRESSAVG: 1878000 12.3114 -9.54894 15.4383 -9.54898 -5.69256 -7.37751 15.4383 -7.37756 -0.466422 GPRESSAVG: 1878000 12.1804 -9.36546 15.8741 -9.84431 -5.51442 -7.19598 15.2809 -7.28934 -0.622107 TIMING: 1878000 CPU: 4886.91, 0.0025651/step Wall: 4886.91, 0.0025651/step, 5.78715 hours remaining, 212.976562 MB of memory in use. ENERGY: 1878000 612.9847 1802.9711 1727.4568 93.2967 -212848.4648 18537.0401 0.0000 0.0000 34444.3671 -155630.3482 298.7194 -190074.7154 -155532.1432 297.9145 25.5936 59.1572 560782.6077 2.0508 2.0146 PRESSURE: 1879000 -83.7057 -197.097 107.211 -197.094 -66.726 -157.911 107.21 -157.911 57.6321 GPRESSURE: 1879000 -62.2615 -184.649 185.787 -153.014 14.0233 -184.367 73.1549 -152.292 56.4396 PRESSAVG: 1879000 22.4789 -41.137 8.5535 -41.137 9.73228 21.6407 8.5535 21.6407 -21.3459 GPRESSAVG: 1879000 22.651 -41.4023 8.52463 -41.2247 9.48911 21.4962 8.38952 21.6256 -21.2138 TIMING: 1879000 CPU: 4889.47, 0.00256576/step Wall: 4889.47, 0.00256576/step, 5.78792 hours remaining, 212.976562 MB of memory in use. ENERGY: 1879000 589.9350 1774.4999 1728.0458 82.5289 -212618.6034 18252.8406 0.0000 0.0000 34622.0242 -155568.7291 300.2601 -190190.7533 -155466.3525 298.6548 -30.9332 2.7338 561123.9487 3.6218 3.6421 PRESSURE: 1880000 -324.068 -0.890828 -20.4208 -0.891196 -206.107 -51.2227 -20.4207 -51.2228 7.1813 GPRESSURE: 1880000 -341.864 48.8786 4.07455 -48.9421 -175.431 -116.089 -27.746 -92.7614 103.664 PRESSAVG: 1880000 12.0254 -37.3103 -5.80012 -37.3103 6.16155 -10.7112 -5.80012 -10.7112 -24.2032 GPRESSAVG: 1880000 11.9002 -37.5758 -6.03698 -37.0625 6.15514 -10.5356 -5.35123 -10.5772 -23.9253 TIMING: 1880000 CPU: 4892.04, 0.00256367/step Wall: 4892.04, 0.00256367/step, 5.7825 hours remaining, 212.976562 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: 1880000 585.5112 1747.1756 1725.1768 103.5260 -211984.0233 18073.1394 0.0000 0.0000 34346.3186 -155403.1757 297.8691 -189749.4942 -155307.6923 298.9703 -174.3313 -137.8769 562814.6364 -2.0054 -1.9567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1880000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 4896.19 LDB: ============== END OF LOAD BALANCING =============== 4896.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4896.2 LDB: ============= START OF LOAD BALANCING ============== 4896.45 LDB: Largest compute 5795 load 0.024839 is 20.9% of average load 0.119046 LDB: Average compute 0.001329 is 1.1% of average load 0.119046 LDB: TIME 4896.46 LOAD: AVG 0.119046 MAX 0.168115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.52 MB LDB: TIME 4896.46 LOAD: AVG 0.119046 MAX 0.168115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.52 MB LDB: TIME 4896.46 LOAD: AVG 0.119046 MAX 0.168115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.52 MB LDB: ============== END OF LOAD BALANCING =============== 4896.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4896.46 PRESSURE: 1881000 -57.7342 -4.09554 47.7013 -4.09637 89.4615 -1.37332 47.702 -1.37456 61.6509 GPRESSURE: 1881000 -37.1429 -58.9732 34.8608 -27.7357 138.016 30.996 -33.8332 -41.4413 81.6781 PRESSAVG: 1881000 16.9614 -14.0514 -17.8763 -14.0514 -13.2126 36.4022 -17.8763 36.4022 -0.484737 GPRESSAVG: 1881000 17.2129 -13.7596 -18.0107 -14.2215 -13.2528 36.4814 -18.0102 35.8931 -0.738305 TIMING: 1881000 CPU: 4894.74, 0.00269808/step Wall: 4894.74, 0.00269808/step, 6.08493 hours remaining, 211.292969 MB of memory in use. ENERGY: 1881000 624.3502 1748.9304 1714.7448 102.5541 -212496.7583 18271.2664 0.0000 0.0000 34569.4484 -155465.4640 299.8042 -190034.9124 -155379.6795 299.2514 31.1261 60.8505 559943.1786 1.0880 1.0739 PRESSURE: 1882000 -47.5796 -40.6164 -8.64009 -40.618 18.5948 -53.6988 -8.63914 -53.6973 -15.8448 GPRESSURE: 1882000 44.2049 29.5749 -20.9433 -67.17 32.4915 -26.9629 53.8687 -9.29592 -15.3591 PRESSAVG: 1882000 -45.8367 6.95256 -21.8074 6.95252 12.0674 -9.16833 -21.8074 -9.16836 18.0806 GPRESSAVG: 1882000 -45.9764 7.14249 -21.8729 6.96689 12.0712 -9.48029 -21.8139 -8.99812 17.9702 TIMING: 1882000 CPU: 4897.3, 0.00256238/step Wall: 4897.3, 0.00256238/step, 5.77818 hours remaining, 211.496094 MB of memory in use. ENERGY: 1882000 576.1204 1789.0551 1745.1946 101.6492 -212659.1781 18453.4219 0.0000 0.0000 34435.3896 -155558.3473 298.6416 -189993.7369 -155467.9546 299.1536 -14.9432 20.4458 562593.4954 -5.2296 -5.3117 PRESSURE: 1883000 257.23 -144.061 -30.4587 -144.062 32.0664 -115.896 -30.4585 -115.894 5.62857 GPRESSURE: 1883000 289.402 -134.612 -52.7839 -152.737 75.3453 -90.0102 32.6687 -56.2518 20.322 PRESSAVG: 1883000 2.73676 -15.8139 -2.59625 -15.8139 -11.1299 -20.8402 -2.59624 -20.8402 -10.7393 GPRESSAVG: 1883000 2.73736 -16.1315 -2.71127 -15.9787 -11.1693 -20.4026 -2.44361 -20.8543 -10.6488 TIMING: 1883000 CPU: 4899.86, 0.00256625/step Wall: 4899.86, 0.00256625/step, 5.78617 hours remaining, 211.496094 MB of memory in use. ENERGY: 1883000 605.6488 1770.0700 1740.5650 106.1597 -212503.8999 18402.7946 0.0000 0.0000 34613.5142 -155265.1476 300.1863 -189878.6618 -155184.9361 298.8391 98.3083 128.3565 560752.8313 -6.3775 -6.3602 PRESSURE: 1884000 49.4451 -141.437 -30.0469 -141.436 177.651 18.8448 -30.0467 18.8456 -13.7574 GPRESSURE: 1884000 56.901 -127.009 -27.474 -136.142 234.535 26.058 -14.9045 -22.5948 29.8957 PRESSAVG: 1884000 20.0212 4.9856 15.6338 4.98562 12.6764 7.76657 15.6338 7.76654 -16.4322 GPRESSAVG: 1884000 20.2022 5.04925 15.9355 5.35099 12.6185 7.78744 15.2919 8.19604 -16.3981 TIMING: 1884000 CPU: 4902.43, 0.00256487/step Wall: 4902.43, 0.00256487/step, 5.78237 hours remaining, 211.496094 MB of memory in use. ENERGY: 1884000 624.7374 1800.5246 1718.8951 97.3550 -212442.7804 18331.4045 0.0000 0.0000 34728.1140 -155141.7499 301.1802 -189869.8639 -155053.2935 300.1288 71.1127 107.1106 560049.0428 5.4218 5.4742 LDB: ============= START OF LOAD BALANCING ============== 4906.47 LDB: ============== END OF LOAD BALANCING =============== 4906.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4906.47 LDB: ============= START OF LOAD BALANCING ============== 4906.72 LDB: Largest compute 5795 load 0.021539 is 18.1% of average load 0.119056 LDB: Average compute 0.001323 is 1.1% of average load 0.119056 LDB: TIME 4906.73 LOAD: AVG 0.119056 MAX 0.168949 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.602 MB LDB: TIME 4906.73 LOAD: AVG 0.119056 MAX 0.168949 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.672 MB LDB: TIME 4906.73 LOAD: AVG 0.119056 MAX 0.168949 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4906.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4906.74 WRITING COORDINATES TO DCD FILE MD.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: 1885000 -133.474 -26.8383 73.4018 -26.839 -109.543 -14.1127 73.4025 -14.1124 68.6454 GPRESSURE: 1885000 -68.3531 2.93607 0.943419 1.7005 -38.8545 8.03123 83.7152 -43.205 35.6332 PRESSAVG: 1885000 8.27344 24.3578 -1.88321 24.3578 -24.8397 12.9522 -1.88321 12.9521 -7.42075 GPRESSAVG: 1885000 8.17364 24.6198 -2.05589 24.0225 -24.8388 12.9387 -2.01473 12.3283 -7.32583 TIMING: 1885000 CPU: 4905.28, 0.00285341/step Wall: 4905.28, 0.00285341/step, 6.43206 hours remaining, 210.648438 MB of memory in use. ENERGY: 1885000 606.3593 1739.3153 1716.2855 97.4780 -211968.3712 18083.3820 0.0000 0.0000 34465.5326 -155260.0185 298.9030 -189725.5511 -155167.1933 300.0437 -58.1238 -23.8582 563519.6658 -7.9957 -7.9970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1885000 PRESSURE: 1886000 -309.812 126.554 -110.444 126.554 -5.2799 -29.1028 -110.444 -29.1022 -235.675 GPRESSURE: 1886000 -234.465 135.132 -123.095 137.823 12.2413 24.896 -148.751 -82.2709 -220.706 PRESSAVG: 1886000 28.9827 38.7742 -10.9238 38.7742 -33.0876 -5.77191 -10.9238 -5.77191 20.4286 GPRESSAVG: 1886000 29.1452 38.3141 -10.6341 39.3494 -33.0371 -6.15947 -10.6869 -5.255 20.587 TIMING: 1886000 CPU: 4907.86, 0.00257561/step Wall: 4907.86, 0.00257561/step, 5.80514 hours remaining, 210.648438 MB of memory in use. ENERGY: 1886000 603.0811 1739.2153 1733.0925 95.7670 -212342.8898 18040.7264 0.0000 0.0000 34377.4493 -155753.5583 298.1391 -190131.0076 -155660.2849 298.9800 -183.5892 -147.6433 561353.8615 5.4412 5.5651 PRESSURE: 1887000 190.252 152.653 26.8424 152.653 -204.841 181.989 26.8422 181.988 98.886 GPRESSURE: 1887000 208.132 241.271 60.9505 81.2279 -110.293 153.903 55.8795 155.699 82.4013 PRESSAVG: 1887000 33.6221 -10.2377 -7.14918 -10.2377 -9.02107 -11.2882 -7.14921 -11.2882 -11.1783 GPRESSAVG: 1887000 33.3207 -9.80873 -7.32256 -10.5492 -8.73841 -11.236 -7.23095 -11.2206 -11.2581 TIMING: 1887000 CPU: 4910.43, 0.00256739/step Wall: 4910.43, 0.00256739/step, 5.7859 hours remaining, 210.648438 MB of memory in use. ENERGY: 1887000 619.4538 1783.5256 1716.6187 99.5171 -212907.5687 18374.4817 0.0000 0.0000 34570.0934 -155743.8785 299.8098 -190313.9719 -155646.1784 298.3241 28.0989 60.0801 562746.6196 4.4743 4.4414 PRESSURE: 1888000 35.5518 121.239 39.7423 121.24 47.7378 32.1634 39.7421 32.1659 95.7516 GPRESSURE: 1888000 53.7064 78.8478 97.286 125.534 131.296 44.8403 21.5823 114.396 98.2928 PRESSAVG: 1888000 28.2266 -4.76645 -0.327799 -4.76648 -6.14067 12.9451 -0.327768 12.9451 -20.3352 GPRESSAVG: 1888000 28.5975 -5.4453 -0.151504 -4.72171 -6.52051 13.4198 -0.287192 12.7375 -20.5952 TIMING: 1888000 CPU: 4912.99, 0.00255976/step Wall: 4912.99, 0.00255976/step, 5.76799 hours remaining, 210.648438 MB of memory in use. ENERGY: 1888000 624.1704 1734.1197 1736.2389 108.8939 -212483.4386 18203.8201 0.0000 0.0000 34489.4468 -155586.7487 299.1104 -190076.1955 -155491.6495 298.0709 59.6804 94.4318 560623.3074 0.5836 0.4939 LDB: ============= START OF LOAD BALANCING ============== 4917.02 LDB: ============== END OF LOAD BALANCING =============== 4917.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4917.02 LDB: ============= START OF LOAD BALANCING ============== 4917.28 LDB: Largest compute 5795 load 0.023240 is 19.5% of average load 0.119104 LDB: Average compute 0.001322 is 1.1% of average load 0.119104 LDB: TIME 4917.28 LOAD: AVG 0.119104 MAX 0.167797 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.812 MB LDB: TIME 4917.28 LOAD: AVG 0.119104 MAX 0.167797 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.832 MB LDB: TIME 4917.28 LOAD: AVG 0.119104 MAX 0.167797 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.832 MB LDB: ============== END OF LOAD BALANCING =============== 4917.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4917.29 PRESSURE: 1889000 13.5713 0.71617 74.4306 0.716505 -95.6809 120.664 74.4306 120.666 60.5622 GPRESSURE: 1889000 10.2355 -62.5021 -14.6959 17.874 -60.5222 73.8309 89.0809 79.8638 134.099 PRESSAVG: 1889000 -4.00528 7.10067 12.5045 7.10072 -2.53998 1.64125 12.5045 1.64119 27.7573 GPRESSAVG: 1889000 -4.00385 7.70341 12.7088 6.761 -2.46242 2.10954 12.4641 1.10206 27.6656 TIMING: 1889000 CPU: 4915.56, 0.00257816/step Wall: 4915.56, 0.00257816/step, 5.80873 hours remaining, 212.003906 MB of memory in use. ENERGY: 1889000 619.2432 1749.7305 1734.9994 98.2845 -212278.0098 18384.9058 0.0000 0.0000 34533.9501 -155156.8962 299.4963 -189690.8463 -155055.9469 299.3666 -7.1825 27.9373 562613.0442 7.0707 7.0664 WRITING COORDINATES TO DCD FILE MD.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: 1890000 -36.7404 36.1475 8.00211 36.1483 -182.082 4.32906 8.00222 4.32961 -113.805 GPRESSURE: 1890000 -34.2161 75.9155 27.7901 -101.857 -168.828 16.5777 45.565 -33.1942 -31.5975 PRESSAVG: 1890000 -11.717 -10.1257 -31.2985 -10.1257 -19.7186 5.23093 -31.2985 5.23095 4.59042 GPRESSAVG: 1890000 -11.9863 -10.3321 -31.3291 -10.1686 -19.8858 4.69264 -31.1546 5.67447 4.96778 TIMING: 1890000 CPU: 4918.16, 0.00259318/step Wall: 4918.16, 0.00259318/step, 5.84185 hours remaining, 212.003906 MB of memory 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 604.4067 1760.5852 1722.1392 107.7368 -212199.1461 18312.5586 0.0000 0.0000 34679.6628 -155012.0569 300.7600 -189691.7197 -154921.2460 299.6860 -110.8756 -78.2139 563613.2910 -8.9484 -8.9681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1890000 PRESSURE: 1891000 -198.483 -196.172 -31 -196.172 -344.765 -62.6672 -30.9999 -62.6677 -265.509 GPRESSURE: 1891000 -144.806 -169.629 45.8622 -246.922 -337.227 -14.8034 -53.202 -80.9624 -229.707 PRESSAVG: 1891000 -6.16089 21.6441 25.7356 21.6441 23.7217 1.44474 25.7356 1.44475 4.1062 GPRESSAVG: 1891000 -6.29671 21.7201 25.3685 22.0062 23.5005 1.60648 26.0543 1.53035 4.00404 TIMING: 1891000 CPU: 4920.73, 0.00257003/step Wall: 4920.73, 0.00257003/step, 5.78899 hours remaining, 212.003906 MB of memory in use. ENERGY: 1891000 626.3988 1748.5926 1742.4031 96.0943 -211717.4988 17874.0565 0.0000 0.0000 34797.6644 -154832.2891 301.7834 -189629.9535 -154736.4335 299.9442 -269.5856 -237.2467 562512.3355 7.2223 7.0693 PRESSURE: 1892000 56.6552 -219.411 -74.8964 -219.411 -157.251 92.1618 -74.8969 92.1602 -76.3088 GPRESSURE: 1892000 36.516 -159.651 -46.0565 -242.002 -43.0078 111.666 59.056 42.9235 -63.7638 PRESSAVG: 1892000 37.3934 -17.2048 -4.99193 -17.2048 -15.3196 -17.659 -4.99192 -17.659 -29.6841 GPRESSAVG: 1892000 37.4679 -17.2813 -5.28657 -17.8552 -15.6044 -17.7397 -5.0621 -17.6378 -29.7682 TIMING: 1892000 CPU: 4923.29, 0.0025637/step Wall: 4923.29, 0.0025637/step, 5.77401 hours remaining, 212.003906 MB of memory in use. ENERGY: 1892000 617.4832 1772.0201 1735.4830 110.1021 -212002.1861 18086.5503 0.0000 0.0000 34624.1486 -155056.3987 300.2786 -189680.5473 -154967.5462 299.9002 -58.9683 -23.4185 561710.8845 -2.5368 -2.6349 LDB: ============= START OF LOAD BALANCING ============== 4927.32 LDB: ============== END OF LOAD BALANCING =============== 4927.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4927.32 LDB: ============= START OF LOAD BALANCING ============== 4927.58 LDB: Largest compute 5795 load 0.022073 is 18.5% of average load 0.119057 LDB: Average compute 0.001317 is 1.1% of average load 0.119057 LDB: TIME 4927.58 LOAD: AVG 0.119057 MAX 0.169527 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.062 MB LDB: TIME 4927.58 LOAD: AVG 0.119057 MAX 0.169527 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 4927.58 LOAD: AVG 0.119057 MAX 0.169527 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4927.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4927.59 PRESSURE: 1893000 206.784 60.6216 68.7717 60.622 99.7643 125.026 68.7714 125.026 302.276 GPRESSURE: 1893000 233.881 84.4539 33.4465 -23.3172 179.597 131.775 114.75 133.332 291.884 PRESSAVG: 1893000 6.14464 21.6242 4.11441 21.6243 -0.953496 -1.89975 4.11447 -1.89981 -9.84102 GPRESSAVG: 1893000 6.21331 22.0054 4.37838 21.695 -0.621935 -2.0523 4.05923 -1.74201 -10.0372 TIMING: 1893000 CPU: 4925.87, 0.00257563/step Wall: 4925.87, 0.00257563/step, 5.80017 hours remaining, 210.324219 MB of memory in use. ENERGY: 1893000 587.8793 1784.7432 1736.7958 92.4099 -212437.7323 18587.5410 0.0000 0.0000 34386.5566 -155261.8065 298.2181 -189648.3631 -155163.0278 300.0572 202.9415 235.1207 560568.0490 -1.5500 -1.4819 PRESSURE: 1894000 52.7311 29.4508 -14.3736 29.4511 -5.75003 136.574 -14.3747 136.574 -504.57 GPRESSURE: 1894000 68.065 43.786 11.0995 -44.0402 55.5482 109.299 -11.118 142.429 -488.131 PRESSAVG: 1894000 24.9115 -45.1846 19.9629 -45.1846 -8.314 8.02733 19.9629 8.02734 -19.6814 GPRESSAVG: 1894000 25.2577 -45.3161 19.4997 -44.9496 -8.68648 8.13777 20.1428 7.67817 -19.7224 TIMING: 1894000 CPU: 4928.43, 0.00256486/step Wall: 4928.43, 0.00256486/step, 5.77521 hours remaining, 210.523438 MB of memory in use. ENERGY: 1894000 626.5032 1756.1036 1749.3652 101.4337 -211884.0852 17882.2406 0.0000 0.0000 34566.2136 -155202.2253 299.7761 -189768.4389 -155108.5115 299.4595 -152.5298 -121.5058 561914.6997 -1.0280 -1.0504 WRITING COORDINATES TO DCD FILE MD.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: 1895000 -209.629 192.538 2.85232 192.538 -110.952 10.1965 2.85212 10.197 220.01 GPRESSURE: 1895000 -136.643 189.296 37.9697 187.954 -92.9528 -95.0194 -59.8381 -18.7699 237.32 PRESSAVG: 1895000 89.024 -8.19405 -10.918 -8.19407 -56.641 -6.41517 -10.918 -6.41519 -33.7248 GPRESSAVG: 1895000 88.935 -8.49383 -10.3642 -8.05679 -56.8183 -6.86524 -10.7748 -6.31635 -33.705 TIMING: 1895000 CPU: 4931.93, 0.00350138/step Wall: 4931.93, 0.00350137/step, 7.88296 hours remaining, 210.523438 MB of memory in use. ENERGY: 1895000 589.8384 1797.4207 1724.5992 98.1193 -211892.4158 18118.8822 0.0000 0.0000 34679.2463 -154884.3096 300.7564 -189563.5559 -154795.3385 299.6699 -33.5234 2.5746 561760.5719 -0.4472 -0.5294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1895000 PRESSURE: 1896000 220.238 -37.1508 -12.2732 -37.1518 119.577 -84.4675 -12.2727 -84.4667 -44.6529 GPRESSURE: 1896000 247.449 -101.389 21.2261 -27.7657 158.201 -123.325 -65.8184 -62.8504 -5.75337 PRESSAVG: 1896000 31.266 39.0614 19.1687 39.0614 -55.9734 -1.38602 19.1687 -1.38599 24.9178 GPRESSAVG: 1896000 31.3339 38.9406 18.6887 39.1166 -56.2111 -1.34432 18.7664 -0.829977 25.0611 TIMING: 1896000 CPU: 4934.5, 0.00256354/step Wall: 4934.5, 0.00256354/step, 5.77081 hours remaining, 210.523438 MB of memory in use. ENERGY: 1896000 586.7607 1758.0744 1743.8492 101.1769 -211988.6098 18373.8542 0.0000 0.0000 34563.4504 -154861.4440 299.7522 -189424.8944 -154773.3885 301.2783 98.3873 133.2988 564417.0860 0.0701 0.0613 LDB: ============= START OF LOAD BALANCING ============== 4938.53 LDB: ============== END OF LOAD BALANCING =============== 4938.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4938.53 LDB: ============= START OF LOAD BALANCING ============== 4938.79 LDB: Largest compute 5795 load 0.023486 is 19.7% of average load 0.119052 LDB: Average compute 0.001321 is 1.1% of average load 0.119052 LDB: TIME 4938.79 LOAD: AVG 0.119052 MAX 0.169282 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 4938.79 LOAD: AVG 0.119052 MAX 0.169282 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 4938.79 LOAD: AVG 0.119052 MAX 0.169282 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: ============== END OF LOAD BALANCING =============== 4938.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4938.8 PRESSURE: 1897000 -22.099 -7.63693 -50.8411 -7.6378 155.604 -104.101 -50.8405 -104.103 -31.5914 GPRESSURE: 1897000 -8.05359 -63.2844 -65.8114 53.5852 197.23 -59.5735 -53.2327 -190.19 16.3551 PRESSAVG: 1897000 -2.9049 5.38625 26.8273 5.38625 -2.46388 18.4225 26.8273 18.4226 0.885378 GPRESSAVG: 1897000 -3.28895 5.81894 26.981 5.18994 -2.15588 19.0669 26.7832 18.0432 0.926086 TIMING: 1897000 CPU: 4937.07, 0.00257781/step Wall: 4937.07, 0.00257781/step, 5.80222 hours remaining, 210.722656 MB of memory in use. ENERGY: 1897000 608.1770 1780.3414 1719.3949 87.3786 -211946.3144 18306.3793 0.0000 0.0000 34501.2667 -154943.3764 299.2129 -189444.6431 -154855.0593 300.2492 33.9713 68.5106 560666.9622 -1.4945 -1.5063 PRESSURE: 1898000 -23.5977 -11.7496 -18.6718 -11.7521 42.7717 -174.461 -18.6731 -174.461 -20.6234 GPRESSURE: 1898000 -10.9602 9.77743 -36.4828 -5.79628 121.849 -135.801 -21.9995 -128.147 -0.729595 PRESSAVG: 1898000 16.1801 32.433 -21.8003 32.433 -16.2917 -26.8746 -21.8003 -26.8746 4.70936 GPRESSAVG: 1898000 16.429 32.1185 -21.8567 32.4569 -16.246 -27.1874 -21.5692 -26.7442 4.25553 TIMING: 1898000 CPU: 4939.64, 0.00256272/step Wall: 4939.64, 0.00256272/step, 5.76754 hours remaining, 210.921875 MB of memory in use. ENERGY: 1898000 585.4241 1791.6553 1741.7279 99.7898 -211960.8421 18059.0033 0.0000 0.0000 34460.2413 -155223.0005 298.8571 -189683.2418 -155129.6312 300.0590 -0.4831 36.7199 561615.0808 1.5326 1.4795 PRESSURE: 1899000 -30.5204 -114.757 -163.58 -114.756 -306.055 -60.332 -163.581 -60.3315 -153.124 GPRESSURE: 1899000 31.5283 -78.9074 -182.751 -94.5345 -302.479 -88.0317 -115.95 -55.0009 -123.053 PRESSAVG: 1899000 33.5297 -9.51569 -23.2695 -9.51571 8.14986 1.51806 -23.2695 1.51808 -24.4809 GPRESSAVG: 1899000 33.5807 -9.24083 -23.1387 -9.57429 7.80628 1.37373 -23.6007 1.54777 -24.3315 TIMING: 1899000 CPU: 4942.2, 0.00256484/step Wall: 4942.2, 0.00256484/step, 5.77161 hours remaining, 210.921875 MB of memory in use. ENERGY: 1899000 609.7452 1753.2861 1726.4526 100.7049 -211981.5980 18015.4045 0.0000 0.0000 34513.4266 -155262.5780 299.3183 -189776.0047 -155166.0721 299.3766 -163.2332 -131.3345 561538.7261 5.7329 5.6852 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 1900000 -388.639 83.9793 77.717 83.9799 35.6299 69.4369 77.7165 69.4369 -141.655 GPRESSURE: 1900000 -304.281 113.845 70.3307 105.053 49.4598 29.049 179.17 49.8416 -130.378 PRESSAVG: 1900000 15.9556 -36.2833 15.9838 -36.2833 -29.7782 6.95759 15.9839 6.9576 20.4462 GPRESSAVG: 1900000 15.8853 -36.5175 15.8843 -35.9083 -29.6852 7.14413 16.5144 6.84393 20.641 TIMING: 1900000 CPU: 4944.87, 0.00266603/step Wall: 4944.87, 0.00266603/step, 5.99858 hours remaining, 211.046875 MB of memory 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 620.3325 1770.0152 1737.6771 94.5955 -212082.3968 18011.8904 0.0000 0.0000 34358.6823 -155489.2038 297.9763 -189847.8861 -155392.5657 299.3071 -164.8879 -128.3997 561701.1913 2.2079 2.2804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900000 LDB: ============= START OF LOAD BALANCING ============== 4948.91 LDB: ============== END OF LOAD BALANCING =============== 4948.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4948.91 LDB: ============= START OF LOAD BALANCING ============== 4949.17 LDB: Largest compute 5795 load 0.022997 is 19.3% of average load 0.118990 LDB: Average compute 0.001321 is 1.1% of average load 0.118990 LDB: TIME 4949.17 LOAD: AVG 0.11899 MAX 0.167735 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.492 MB LDB: TIME 4949.17 LOAD: AVG 0.11899 MAX 0.167735 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.637 MB LDB: TIME 4949.17 LOAD: AVG 0.11899 MAX 0.167735 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.637 MB LDB: ============== END OF LOAD BALANCING =============== 4949.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4949.18 PRESSURE: 1901000 68.7599 -18.1209 -34.1165 -18.1217 180.888 -119.502 -34.1169 -119.502 -101.476 GPRESSURE: 1901000 97.6982 -84.7592 -53.419 28.4413 220.11 -44.7763 33.4037 -147.13 -66.2808 PRESSAVG: 1901000 24.6053 -12.6387 9.8033 -12.6387 -19.7402 1.45627 9.80331 1.4563 -8.72633 GPRESSAVG: 1901000 24.8195 -12.2514 10.1016 -12.8713 -19.6089 0.995013 9.45455 1.84381 -9.10724 TIMING: 1901000 CPU: 4947.46, 0.00258984/step Wall: 4947.46, 0.00258984/step, 5.82642 hours remaining, 210.210938 MB of memory in use. ENERGY: 1901000 588.8958 1747.2357 1735.1425 101.1790 -212392.7130 18330.5760 0.0000 0.0000 34286.8309 -155602.8532 297.3532 -189889.6840 -155512.1707 298.7510 49.3907 83.8426 561154.4021 -1.2871 -1.2989 PRESSURE: 1902000 -79.9655 -138.303 72.6226 -138.303 47.6968 -33.9833 72.6219 -33.9849 431.118 GPRESSURE: 1902000 20.8099 -106.311 6.62677 -124.145 102.211 25.2448 165.156 -150.559 372.031 PRESSAVG: 1902000 -41.8845 -15.8297 -35.5209 -15.8297 13.3173 -4.02294 -35.521 -4.0229 33.9793 GPRESSAVG: 1902000 -41.8536 -15.9205 -35.8733 -15.9542 13.2406 -3.91099 -34.9424 -4.65858 34.2336 TIMING: 1902000 CPU: 4950.02, 0.00255854/step Wall: 4950.02, 0.00255854/step, 5.75528 hours remaining, 210.210938 MB of memory in use. ENERGY: 1902000 619.6605 1715.3356 1722.2869 105.8479 -212792.1342 18554.5362 0.0000 0.0000 34588.8873 -155485.5798 299.9728 -190074.4671 -155389.5536 299.0060 132.9499 165.0175 560026.4809 1.8041 1.8735 PRESSURE: 1903000 -205.639 -45.0873 42.167 -45.0867 80.5001 56.6228 42.1676 56.6247 -75.0326 GPRESSURE: 1903000 -135.059 16.3045 -29.0644 -88.3621 47.7379 104.569 142.984 62.477 -15.369 PRESSAVG: 1903000 -8.22961 14.874 21.509 14.8739 -14.2046 1.79149 21.509 1.7915 32.3427 GPRESSAVG: 1903000 -8.20337 14.7059 21.3274 15.2576 -14.128 2.01547 20.9274 1.94664 32.4691 TIMING: 1903000 CPU: 4952.57, 0.00255285/step Wall: 4952.57, 0.00255285/step, 5.74179 hours remaining, 210.210938 MB of memory in use. ENERGY: 1903000 595.1040 1790.8151 1746.0135 112.2115 -212806.3958 18355.0975 0.0000 0.0000 34494.5699 -155712.5843 299.1548 -190207.1541 -155621.1301 298.6447 -66.7238 -34.2301 561438.3867 3.3028 3.3792 PRESSURE: 1904000 -153.248 116.578 69.9701 116.579 107.104 18.8254 69.9707 18.8266 -57.9378 GPRESSURE: 1904000 -108.462 155.974 11.655 51.6599 144.235 31.4127 125.958 49.0184 -33.9813 PRESSAVG: 1904000 -5.70704 19.4836 22.7161 19.4836 -8.19984 -6.24863 22.7161 -6.24864 -4.70423 GPRESSAVG: 1904000 -5.59829 19.541 23.1387 19.1922 -8.1233 -5.87061 22.7404 -6.41508 -4.95084 TIMING: 1904000 CPU: 4955.13, 0.00255757/step Wall: 4955.13, 0.00255757/step, 5.7517 hours remaining, 210.210938 MB of memory in use. ENERGY: 1904000 626.5680 1723.5804 1732.0071 85.8373 -212270.7044 18270.8962 0.0000 0.0000 34427.5453 -155404.2702 298.5735 -189831.8154 -155307.9896 298.1116 -34.6936 0.5971 563444.5862 -6.2037 -6.2241 LDB: ============= START OF LOAD BALANCING ============== 4959.16 LDB: ============== END OF LOAD BALANCING =============== 4959.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4959.16 LDB: ============= START OF LOAD BALANCING ============== 4959.42 LDB: Largest compute 5795 load 0.021919 is 18.4% of average load 0.119074 LDB: Average compute 0.001329 is 1.1% of average load 0.119074 LDB: TIME 4959.42 LOAD: AVG 0.119074 MAX 0.163875 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.516 MB LDB: TIME 4959.42 LOAD: AVG 0.119074 MAX 0.163875 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.719 MB LDB: TIME 4959.42 LOAD: AVG 0.119074 MAX 0.163875 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4959.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4959.43 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1905000 WRITING COORDINATES TO RESTART FILE AT STEP 1905000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1905000 126.265 64.311 39.8139 64.3103 31.4433 -12.596 39.8138 -12.5968 205.848 GPRESSURE: 1905000 176.895 56.1669 6.18651 59.7072 51.6248 -51.0639 72.8513 12.2392 225.83 PRESSAVG: 1905000 -16.6595 -15.782 12.984 -15.782 8.91753 11.6735 12.984 11.6735 4.65425 GPRESSAVG: 1905000 -16.45 -15.6525 13.1692 -15.696 8.78728 11.6633 12.844 11.6956 4.65493 TIMING: 1905000 CPU: 4957.72, 0.00259693/step Wall: 4957.72, 0.00259693/step, 5.83949 hours remaining, 211.492188 MB of memory in use. ENERGY: 1905000 631.0613 1702.5932 1722.5867 91.6141 -212649.5663 18541.6898 0.0000 0.0000 34484.3215 -155475.6996 299.0659 -189960.0212 -155377.8968 298.5800 121.1856 151.4499 562687.0613 -1.0293 -1.0026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1905000 WRITING VELOCITIES TO RESTART FILE AT STEP 1905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1906000 135.961 61.1648 56.0055 61.1651 -6.78639 76.2694 56.0047 76.2716 -118.588 GPRESSURE: 1906000 120.997 118.367 94.2998 38.6065 13.4222 98.8855 58.6703 32.3353 -29.8174 PRESSAVG: 1906000 -0.7134 24.1244 5.32178 24.1245 -9.44277 -7.87421 5.32178 -7.87423 23.3141 GPRESSAVG: 1906000 -0.976377 24.6864 5.13144 23.8792 -9.23121 -8.53733 5.3568 -8.08195 23.4316 TIMING: 1906000 CPU: 4960.29, 0.00256387/step Wall: 4960.29, 0.00256387/step, 5.76443 hours remaining, 211.492188 MB of memory in use. ENERGY: 1906000 622.4793 1748.3520 1752.9705 103.5431 -212395.2526 18206.0060 0.0000 0.0000 34173.6425 -155788.2592 296.3715 -189961.9017 -155690.1599 298.3894 3.5287 34.8672 560488.8778 4.3860 4.4080 PRESSURE: 1907000 -254.477 -10.3975 -51.9173 -10.3971 -27.9274 -67.3165 -51.9177 -67.3155 -93.7488 GPRESSURE: 1907000 -209.853 -12.962 -46.2144 -36.0902 19.9982 -84.2988 23.1037 -89.0134 -83.47 PRESSAVG: 1907000 5.21756 -5.68049 -11.1589 -5.68049 -11.5183 -4.23851 -11.1589 -4.2385 -4.04921 GPRESSAVG: 1907000 5.22608 -5.81957 -11.3808 -5.26199 -11.7268 -3.56145 -11.1136 -4.02635 -3.74845 TIMING: 1907000 CPU: 4962.85, 0.00256612/step Wall: 4962.85, 0.00256612/step, 5.76879 hours remaining, 211.492188 MB of memory in use. ENERGY: 1907000 601.3137 1786.6339 1744.9895 98.9898 -212457.1261 18209.9804 0.0000 0.0000 34500.1970 -155515.0219 299.2036 -190015.2189 -155425.3110 298.4082 -125.3844 -91.1082 561770.5226 -3.4500 -3.4164 PRESSURE: 1908000 -100.002 58.5288 83.2282 58.5284 -195.966 89.6044 83.2287 89.6048 -70.4947 GPRESSURE: 1908000 -94.6421 98.4233 59.13 67.9872 -158.8 125.996 63.9818 50.2126 -24.5643 PRESSAVG: 1908000 -17.832 -1.45661 -14.699 -1.45658 1.01892 -12.2221 -14.699 -12.2221 -4.83114 GPRESSAVG: 1908000 -17.6097 -1.56328 -14.1694 -1.53519 1.17236 -12.3491 -14.9658 -11.7038 -5.17485 TIMING: 1908000 CPU: 4965.42, 0.00256678/step Wall: 4965.42, 0.00256678/step, 5.76955 hours remaining, 211.492188 MB of memory in use. ENERGY: 1908000 574.4852 1780.4222 1741.2739 108.8742 -211949.3187 17828.7866 0.0000 0.0000 34680.1220 -155235.3547 300.7640 -189915.4766 -155131.7524 299.0739 -122.1543 -92.6689 560184.6894 -7.2147 -7.2041 LDB: ============= START OF LOAD BALANCING ============== 4969.45 LDB: ============== END OF LOAD BALANCING =============== 4969.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4969.46 LDB: ============= START OF LOAD BALANCING ============== 4969.71 LDB: Largest compute 5795 load 0.021925 is 18.4% of average load 0.119014 LDB: Average compute 0.001324 is 1.1% of average load 0.119014 LDB: TIME 4969.72 LOAD: AVG 0.119014 MAX 0.168415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.875 MB LDB: TIME 4969.72 LOAD: AVG 0.119014 MAX 0.168415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.074 MB LDB: TIME 4969.72 LOAD: AVG 0.119014 MAX 0.168415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4969.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4969.72 PRESSURE: 1909000 0.181064 -138.114 -70.5069 -138.116 -43.0232 74.3615 -70.5078 74.3613 -124.169 GPRESSURE: 1909000 48.4027 -53.3632 -47.2427 -217.169 -66.1643 37.2043 -152.559 75.4806 -56.9857 PRESSAVG: 1909000 -4.5347 -25.7087 -22.605 -25.7087 -15.0859 -19.7973 -22.605 -19.7973 22.0927 GPRESSAVG: 1909000 -4.72767 -25.8138 -22.9274 -26.1145 -15.2933 -20.2547 -22.5252 -19.8707 22.1924 TIMING: 1909000 CPU: 4968, 0.00257707/step Wall: 4968, 0.00257707/step, 5.79196 hours remaining, 210.847656 MB of memory in use. ENERGY: 1909000 595.8353 1807.1317 1726.2731 91.7412 -212280.9942 18166.3914 0.0000 0.0000 34560.8323 -155332.7891 299.7295 -189893.6214 -155243.7284 299.6809 -55.6704 -24.9158 561531.4956 0.8241 0.7238 PRESSURE: 1910000 -2.09216 -98.7611 18.8496 -98.761 -38.4292 9.94039 18.8495 9.93988 -69.2678 GPRESSURE: 1910000 96.9545 -120.744 29.7264 -122.765 -9.76422 30.658 38.73 -40.4429 -100.783 PRESSAVG: 1910000 -1.52473 -44.7032 -14.3842 -44.7032 -13.7588 12.4872 -14.3842 12.4872 15.5728 GPRESSAVG: 1910000 -1.38358 -44.563 -14.2288 -44.2262 -13.801 13.1266 -14.7428 12.3731 15.1672 TIMING: 1910000 CPU: 4970.56, 0.0025661/step Wall: 4970.56, 0.0025661/step, 5.76659 hours remaining, 210.847656 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: 1910000 580.3760 1758.3651 1721.6494 110.4410 -212349.0978 18191.9306 0.0000 0.0000 34568.1687 -155418.1669 299.7931 -189986.3357 -155319.1018 298.8948 -36.5964 -4.5310 562752.2215 0.0964 -0.0058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1910000 WRITING COORDINATES TO DCD FILE MD.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 -27.6523 -38.873 -55.8325 -38.8722 -44.6404 3.67576 -55.8318 3.6743 205.167 GPRESSURE: 1911000 31.6821 -90.1943 -43.6268 -10.1445 -21.2833 -45.1136 -94.5852 37.8027 227.279 PRESSAVG: 1911000 0.752111 -12.9964 -14.7343 -12.9964 4.09077 -16.8035 -14.7343 -16.8036 -1.29718 GPRESSAVG: 1911000 0.558254 -12.6323 -14.6823 -13.1891 4.32854 -17.2061 -14.236 -16.697 -1.47398 TIMING: 1911000 CPU: 4973.15, 0.00258742/step Wall: 4973.15, 0.00258742/step, 5.8138 hours remaining, 210.847656 MB of memory in use. ENERGY: 1911000 568.7576 1797.9419 1691.2112 92.8390 -212205.8980 18316.1351 0.0000 0.0000 34492.9468 -155246.0665 299.1407 -189739.0133 -155149.6930 299.2534 44.2914 79.2261 562458.3523 1.1819 1.1376 PRESSURE: 1912000 -228.276 -45.5608 28.1999 -45.5604 80.3068 58.148 28.1998 58.1467 30.2998 GPRESSURE: 1912000 -207.019 94.7475 -6.8978 -128.952 104.221 -8.66019 4.02819 140.775 78.9758 PRESSAVG: 1912000 11.0202 -34.3543 38.985 -34.3543 4.66189 33.6871 38.985 33.6871 -6.64704 GPRESSAVG: 1912000 10.8582 -34.6585 38.8281 -34.4231 4.64255 33.9137 38.8014 33.4649 -6.39241 TIMING: 1912000 CPU: 4975.71, 0.00256079/step Wall: 4975.71, 0.00256079/step, 5.75324 hours remaining, 210.847656 MB of memory in use. ENERGY: 1912000 594.3419 1778.3033 1747.4084 96.3900 -212417.7625 18336.1930 0.0000 0.0000 34300.6784 -155564.4476 297.4733 -189865.1260 -155460.4785 298.9639 -39.2233 -7.9406 562377.6024 3.0117 3.0361 LDB: ============= START OF LOAD BALANCING ============== 4979.74 LDB: ============== END OF LOAD BALANCING =============== 4979.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4979.74 LDB: ============= START OF LOAD BALANCING ============== 4980 LDB: Largest compute 5795 load 0.022628 is 19.0% of average load 0.119033 LDB: Average compute 0.001328 is 1.1% of average load 0.119033 LDB: TIME 4980.01 LOAD: AVG 0.119033 MAX 0.166494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.004 MB LDB: TIME 4980.01 LOAD: AVG 0.119033 MAX 0.166494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.004 MB LDB: TIME 4980.01 LOAD: AVG 0.119033 MAX 0.166494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.004 MB LDB: ============== END OF LOAD BALANCING =============== 4980.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4980.01 PRESSURE: 1913000 -310.417 -40.0495 20.8698 -40.0489 64.7849 79.1259 20.8697 79.1242 -279.994 GPRESSURE: 1913000 -223.755 -73.0287 45.9974 -78.5626 40.7573 96.2675 -28.7834 91.0829 -230.215 PRESSAVG: 1913000 -37.4514 -2.03659 1.25006 -2.03654 51.8629 14.4578 1.24999 14.4578 -8.85624 GPRESSAVG: 1913000 -37.1453 -2.07838 1.11509 -1.65277 51.7648 14.329 1.48619 14.3305 -9.26062 TIMING: 1913000 CPU: 4978.28, 0.00257359/step Wall: 4978.28, 0.00257359/step, 5.78128 hours remaining, 211.492188 MB of memory in use. ENERGY: 1913000 603.6483 1744.3010 1758.9869 102.7832 -212111.2297 18029.6203 0.0000 0.0000 34286.8638 -155585.0261 297.3535 -189871.8899 -155494.7466 298.4901 -175.2084 -137.7377 562517.2215 1.8517 1.7863 PRESSURE: 1914000 10.1233 50.1517 163.299 50.1511 180.473 176.565 163.298 176.564 35.6373 GPRESSURE: 1914000 76.3499 -29.9727 144.287 0.82014 151.272 115.362 166.823 193.169 90.4617 PRESSAVG: 1914000 -12.3289 -2.16327 -7.41729 -2.16327 -7.00761 10.5118 -7.4173 10.5118 12.0295 GPRESSAVG: 1914000 -12.2278 -2.07734 -7.23856 -2.034 -7.21606 10.9595 -7.91286 10.1539 12.0986 TIMING: 1914000 CPU: 4980.85, 0.00256231/step Wall: 4980.85, 0.00256231/step, 5.75523 hours remaining, 211.691406 MB of memory in use. ENERGY: 1914000 612.9321 1792.5639 1769.2652 105.5777 -212431.0644 18435.0715 0.0000 0.0000 34352.9884 -155362.6655 297.9269 -189715.6539 -155268.2107 298.8234 75.4112 106.0280 560710.8098 -2.4357 -2.4484 PRESSURE: 1915000 150.025 -38.9766 -19.3282 -38.9771 457.486 108.663 -19.3289 108.663 128.78 GPRESSURE: 1915000 135.922 -90.1453 -42.3186 24.4917 529.612 104.635 6.54836 117.085 167.146 PRESSAVG: 1915000 4.71989 -32.8913 -5.07 -32.8913 10.8673 -36.7024 -5.07 -36.7023 -28.966 GPRESSAVG: 1915000 4.43581 -32.9287 -5.12797 -32.7987 11.0461 -37.1169 -4.85543 -36.4031 -28.9591 TIMING: 1915000 CPU: 4983.41, 0.00255903/step Wall: 4983.41, 0.00255903/step, 5.74714 hours remaining, 211.691406 MB of memory in use. ENERGY: 1915000 622.7021 1841.5151 1733.6103 96.7612 -212868.0033 18744.6233 0.0000 0.0000 34460.8295 -155367.9618 298.8622 -189828.7913 -155271.5613 299.2655 245.4304 277.5600 561649.1554 -4.4596 -4.4924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1915000 WRITING COORDINATES TO DCD FILE MD.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 112.516 63.5187 -173.995 63.5193 179.479 156.796 -173.996 156.796 -189.101 GPRESSURE: 1916000 119.717 109.237 -145.566 84.898 248.024 78.8059 -117.824 161.548 -154.61 PRESSAVG: 1916000 -10.8877 -34.8996 7.88316 -34.8995 9.66169 -28.4842 7.88316 -28.4842 4.70865 GPRESSAVG: 1916000 -10.5441 -35.1477 8.30291 -34.8633 9.74264 -28.5532 7.91251 -28.2609 4.27232 TIMING: 1916000 CPU: 4986.06, 0.00265145/step Wall: 4986.06, 0.00265145/step, 5.95397 hours remaining, 211.691406 MB of memory in use. ENERGY: 1916000 621.2382 1807.1654 1752.5491 110.4034 -212438.4552 18343.3471 0.0000 0.0000 34353.9570 -155449.7950 297.9353 -189803.7520 -155358.8381 298.8023 34.2978 71.0434 562149.9042 1.1609 1.1570 LDB: ============= START OF LOAD BALANCING ============== 4990.09 LDB: ============== END OF LOAD BALANCING =============== 4990.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4990.09 LDB: ============= START OF LOAD BALANCING ============== 4990.35 LDB: Largest compute 5795 load 0.024010 is 20.2% of average load 0.119045 LDB: Average compute 0.001333 is 1.1% of average load 0.119045 LDB: TIME 4990.35 LOAD: AVG 0.119045 MAX 0.167174 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.621 MB LDB: TIME 4990.35 LOAD: AVG 0.119045 MAX 0.167174 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.621 MB LDB: TIME 4990.35 LOAD: AVG 0.119045 MAX 0.167174 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4990.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4990.36 PRESSURE: 1917000 138.167 -76.1562 58.4336 -76.156 337.582 70.4727 58.433 70.4722 182.886 GPRESSURE: 1917000 173.157 -0.172442 -8.32087 -170.665 352.695 161.952 100.343 10.9602 244.429 PRESSAVG: 1917000 6.07153 -21.8439 1.27417 -21.8438 28.8144 16.5395 1.27416 16.5396 -30.2697 GPRESSAVG: 1917000 5.9823 -21.618 1.04631 -22.4205 28.681 16.7749 1.46541 16.0279 -30.3372 TIMING: 1917000 CPU: 4988.63, 0.00256981/step Wall: 4988.63, 0.00256981/step, 5.76993 hours remaining, 212.121094 MB of memory in use. ENERGY: 1917000 554.1041 1777.6196 1765.5648 101.1741 -212331.7557 18382.5653 0.0000 0.0000 34559.7016 -155191.0262 299.7197 -189750.7278 -155102.4633 299.0652 219.5446 256.7603 561345.5475 1.5387 1.4421 PRESSURE: 1918000 -30.0381 61.8026 118.1 61.8023 136.827 2.84221 118.1 2.84122 111.921 GPRESSURE: 1918000 10.4541 135.294 195.526 13.3216 185.047 -80.9527 204.939 14.7788 126.079 PRESSAVG: 1918000 16.7291 4.10602 5.98942 4.10605 -10.4136 -10.7289 5.98946 -10.7289 11.714 GPRESSAVG: 1918000 16.4352 4.0478 5.99431 4.51861 -10.1818 -10.6145 6.1371 -10.6523 11.8649 TIMING: 1918000 CPU: 4991.18, 0.00255487/step Wall: 4991.18, 0.00255487/step, 5.73569 hours remaining, 212.320312 MB of memory in use. ENERGY: 1918000 597.9567 1770.8759 1747.7581 92.9976 -212589.6237 18337.7139 0.0000 0.0000 34587.2940 -155455.0275 299.9589 -190042.3215 -155364.9597 299.3040 72.9034 107.1933 559134.7384 6.0098 6.0394 PRESSURE: 1919000 -61.5648 56.941 143.626 56.9402 -34.573 -20.6197 143.626 -20.6191 -131.82 GPRESSURE: 1919000 -13.3274 64.7779 31.8318 43.6441 -28.7654 -44.5833 145.21 1.21789 -93.5736 PRESSAVG: 1919000 -0.788899 12.198 -5.21065 12.198 19.4834 -26.9447 -5.21064 -26.9448 -1.65822 GPRESSAVG: 1919000 -0.620954 11.6977 -4.9218 12.6869 19.341 -27.34 -5.87993 -26.3973 -1.55563 TIMING: 1919000 CPU: 4993.74, 0.00256288/step Wall: 4993.74, 0.00256288/step, 5.75294 hours remaining, 212.320312 MB of memory in use. ENERGY: 1919000 582.7130 1703.7960 1759.1315 95.3974 -212094.8295 18076.1830 0.0000 0.0000 34411.7749 -155465.8337 298.4368 -189877.6086 -155376.4611 299.3321 -75.9861 -45.2221 561421.8306 5.6788 5.7215 PRESSURE: 1920000 31.3055 40.9234 11.4499 40.9235 10.1403 -32.2707 11.4491 -32.2717 216.642 GPRESSURE: 1920000 108.937 117.859 58.5165 30.5634 40.2137 -34.6402 15.4094 -9.04035 213.655 PRESSAVG: 1920000 15.2487 6.02282 -25.4353 6.02277 -12.8321 -2.51054 -25.4353 -2.51052 1.76404 GPRESSAVG: 1920000 15.0412 5.97803 -25.8716 5.63816 -12.7378 -2.32889 -24.7053 -2.47906 1.91614 TIMING: 1920000 CPU: 4996.31, 0.0025643/step Wall: 4996.31, 0.0025643/step, 5.75543 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: 1920000 619.1304 1754.6047 1750.8286 99.4800 -212101.1182 18486.3031 0.0000 0.0000 34465.6887 -154925.0827 298.9043 -189390.7714 -154827.5263 300.1443 86.0293 120.9352 563403.3109 1.3936 1.4065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1920000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 5000.39 LDB: ============== END OF LOAD BALANCING =============== 5000.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5000.39 LDB: ============= START OF LOAD BALANCING ============== 5000.65 LDB: Largest compute 5795 load 0.023076 is 19.4% of average load 0.119053 LDB: Average compute 0.001328 is 1.1% of average load 0.119053 LDB: TIME 5000.65 LOAD: AVG 0.119053 MAX 0.17037 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 5000.65 LOAD: AVG 0.119053 MAX 0.17037 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: TIME 5000.65 LOAD: AVG 0.119053 MAX 0.17037 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: ============== END OF LOAD BALANCING =============== 5000.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5000.66 PRESSURE: 1921000 134.521 -42.9812 -160.613 -42.9817 322.568 95.4769 -160.614 95.4782 214.013 GPRESSURE: 1921000 239.935 -32.7669 -145.733 -27.5648 365.727 86.2002 -233.24 70.7547 147.89 PRESSAVG: 1921000 11.815 35.0154 5.46178 35.0154 -7.56909 3.14852 5.46176 3.14849 -7.81663 GPRESSAVG: 1921000 12.2358 35.2269 5.59028 34.8996 -7.63017 2.86546 5.21409 2.87274 -8.0666 TIMING: 1921000 CPU: 4998.93, 0.00262032/step Wall: 4998.93, 0.00262032/step, 5.88045 hours remaining, 210.636719 MB of memory in use. ENERGY: 1921000 535.7079 1774.8766 1740.8503 104.5163 -212713.4005 18458.9147 0.0000 0.0000 34703.2353 -155395.2994 300.9645 -190098.5348 -155299.6276 299.6050 223.7007 251.1839 561195.7935 -1.1902 -1.1537 PRESSURE: 1922000 -183.411 -21.6446 85.854 -21.644 117.22 70.7267 85.8547 70.7262 -181.031 GPRESSURE: 1922000 -106.537 10.779 98.3543 -47.3664 87.0895 21.3023 79.8821 166.283 -126.106 PRESSAVG: 1922000 -22.8499 11.1662 -27.0552 11.1662 26.824 -13.2992 -27.0552 -13.2992 7.59302 GPRESSAVG: 1922000 -22.7182 11.1002 -26.7148 11.3661 26.8986 -13.2492 -27.1701 -13.7054 7.4469 TIMING: 1922000 CPU: 5001.5, 0.0025694/step Wall: 5001.5, 0.0025694/step, 5.76545 hours remaining, 210.636719 MB of memory in use. ENERGY: 1922000 608.4402 1725.8612 1769.2938 102.2330 -212237.4881 18121.4130 0.0000 0.0000 34389.0922 -155521.1546 298.2400 -189910.2469 -155427.7929 298.7140 -82.4071 -48.5178 563093.0563 3.8557 3.8757 PRESSURE: 1923000 -147.987 -17.632 -239.002 -17.6324 40.9168 -11.7278 -239.003 -11.7261 140.774 GPRESSURE: 1923000 -128.029 28.504 -274.302 -36.384 88.7204 -62.1393 -162.459 20.6841 173.315 PRESSAVG: 1923000 -15.0638 31.3539 -9.62278 31.3539 14.7653 8.693 -9.62278 8.69303 15.696 GPRESSAVG: 1923000 -15.0168 31.3127 -9.53726 31.5114 14.691 8.56756 -9.84852 9.55566 15.8671 TIMING: 1923000 CPU: 5004.07, 0.00256857/step Wall: 5004.07, 0.00256857/step, 5.76288 hours remaining, 210.636719 MB of memory in use. ENERGY: 1923000 583.1795 1714.1346 1726.6515 101.2493 -212484.1812 18342.0590 0.0000 0.0000 34727.4645 -155289.4428 301.1746 -190016.9073 -155194.3177 299.1264 11.2346 44.6690 562197.4819 5.1325 5.1804 PRESSURE: 1924000 70.0469 185.578 151.354 185.577 -157.088 72.6059 151.353 72.6045 -119.99 GPRESSURE: 1924000 59.1511 210.354 132.849 138.069 -90.5934 41.4372 156.786 103.325 -89.6192 PRESSAVG: 1924000 42.5592 14.2971 -12.7269 14.2971 3.86458 10.5121 -12.7269 10.5121 -11.7087 GPRESSAVG: 1924000 42.6977 14.1596 -12.745 14.3616 3.77465 10.4631 -12.3394 10.1932 -11.8181 TIMING: 1924000 CPU: 5006.63, 0.00256173/step Wall: 5006.63, 0.00256173/step, 5.74681 hours remaining, 210.636719 MB of memory in use. ENERGY: 1924000 584.9906 1755.8380 1733.5701 100.4718 -212304.4836 18356.7368 0.0000 0.0000 34506.6410 -155266.2354 299.2595 -189772.8764 -155172.8959 299.4438 -69.0100 -40.3538 563644.1486 11.5717 11.5514 LDB: ============= START OF LOAD BALANCING ============== 5010.67 LDB: ============== END OF LOAD BALANCING =============== 5010.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5010.67 LDB: ============= START OF LOAD BALANCING ============== 5010.93 LDB: Largest compute 5795 load 0.020428 is 17.2% of average load 0.119002 LDB: Average compute 0.001322 is 1.1% of average load 0.119002 LDB: TIME 5010.93 LOAD: AVG 0.119002 MAX 0.168839 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.148 MB LDB: TIME 5010.93 LOAD: AVG 0.119002 MAX 0.168839 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: TIME 5010.93 LOAD: AVG 0.119002 MAX 0.168839 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: ============== END OF LOAD BALANCING =============== 5010.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5010.94 WRITING VELOCITIES TO RESTART FILE AT STEP 1925000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1925000 WRITING COORDINATES TO RESTART FILE AT STEP 1925000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1925000 29.8893 181.254 -132.096 181.255 -110.749 -38.1271 -132.096 -38.1262 -266.665 GPRESSURE: 1925000 86.6666 183.633 -126.427 177.687 -85.1881 3.80731 -98.7145 -6.89766 -250.074 PRESSAVG: 1925000 -5.16975 54.2242 -24.4032 54.2242 -8.90518 7.0128 -24.4032 7.01282 11.864 GPRESSAVG: 1925000 -5.31657 54.5535 -24.8738 53.999 -8.73987 7.38712 -24.1402 6.53783 11.9368 TIMING: 1925000 CPU: 5009.23, 0.00260354/step Wall: 5009.23, 0.00260354/step, 5.83989 hours remaining, 211.273438 MB of memory in use. ENERGY: 1925000 605.7685 1736.4677 1722.9021 97.2902 -212065.7824 18172.4960 0.0000 0.0000 34637.1638 -155093.6941 300.3914 -189730.8579 -155002.6826 299.2324 -115.8414 -82.8651 563252.9725 -0.7370 -0.7066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1925000 PRESSURE: 1926000 -312.938 -66.4979 -47.764 -66.498 6.75766 -53.8219 -47.7616 -53.8213 -244.9 GPRESSURE: 1926000 -269.136 -5.44404 56.336 -127.68 13.3334 -84.1551 -126.244 9.90508 -187.911 PRESSAVG: 1926000 -42.0898 1.33289 4.44178 1.33288 33.4496 -17.6078 4.44183 -17.6078 45.1449 GPRESSAVG: 1926000 -42.1659 0.993146 4.80145 1.33041 33.5262 -17.7443 4.1988 -16.9603 45.2574 TIMING: 1926000 CPU: 5011.81, 0.0025782/step Wall: 5011.81, 0.0025782/step, 5.78232 hours remaining, 211.273438 MB of memory in use. ENERGY: 1926000 630.1623 1754.6714 1736.8878 111.6439 -212180.6586 17992.0091 0.0000 0.0000 34475.8657 -155479.4184 298.9926 -189955.2841 -155387.1900 299.4841 -183.6932 -147.9046 561883.6617 12.1682 12.2059 PRESSURE: 1927000 -217.597 48.0301 113.922 48.0288 -119.741 174.236 113.923 174.236 -93.5051 GPRESSURE: 1927000 -205.076 98.8043 93.1949 48.8708 -109.916 89.5607 150.417 203.74 -5.24616 PRESSAVG: 1927000 -8.70614 4.79019 9.97693 4.79021 -21.2334 -2.03676 9.97688 -2.03674 34.4629 GPRESSAVG: 1927000 -8.78564 5.02473 10.0875 4.90398 -21.2367 -2.28877 10.0106 -2.30625 34.309 TIMING: 1927000 CPU: 5014.38, 0.00256435/step Wall: 5014.38, 0.00256435/step, 5.75056 hours remaining, 211.273438 MB of memory in use. ENERGY: 1927000 584.0261 1780.4586 1756.5371 106.7548 -212227.2315 18030.2678 0.0000 0.0000 34362.4076 -155606.7795 298.0086 -189969.1871 -155507.0115 298.4158 -143.6144 -106.7459 561658.0883 1.5078 1.4289 PRESSURE: 1928000 -101.644 102.285 20.4623 102.286 68.1738 6.38335 20.4621 6.3845 157.169 GPRESSURE: 1928000 -46.2273 250.823 -19.4625 72.2869 99.6578 6.07431 73.0728 47.9902 169.881 PRESSAVG: 1928000 -24.5497 14.3014 50.2678 14.3014 -2.1627 15.2492 50.2678 15.2491 10.7341 GPRESSAVG: 1928000 -24.3344 14.1068 49.9099 14.0928 -2.1529 15.4195 49.908 15.3155 10.4425 TIMING: 1928000 CPU: 5016.93, 0.00255767/step Wall: 5016.93, 0.00255767/step, 5.73487 hours remaining, 211.273438 MB of memory in use. ENERGY: 1928000 612.6269 1775.4591 1735.3777 111.5450 -212656.6042 18457.4157 0.0000 0.0000 34496.5798 -155467.6000 299.1722 -189964.1798 -155375.0087 298.7639 41.2330 74.4370 561733.7174 -5.3261 -5.3483 LDB: ============= START OF LOAD BALANCING ============== 5020.97 LDB: ============== END OF LOAD BALANCING =============== 5020.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5020.97 LDB: ============= START OF LOAD BALANCING ============== 5021.23 LDB: Largest compute 5795 load 0.020056 is 16.8% of average load 0.119077 LDB: Average compute 0.001330 is 1.1% of average load 0.119077 LDB: TIME 5021.23 LOAD: AVG 0.119077 MAX 0.165238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.637 MB LDB: TIME 5021.23 LOAD: AVG 0.119077 MAX 0.165238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: TIME 5021.23 LOAD: AVG 0.119077 MAX 0.165238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.637 MB LDB: ============== END OF LOAD BALANCING =============== 5021.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5021.24 PRESSURE: 1929000 2.29181 -119.916 -19.5163 -119.916 108.527 -9.57303 -19.518 -9.57263 1.99572 GPRESSURE: 1929000 78.4601 -199.83 37.0155 -71.1767 113.531 -56.6651 -51.4069 -17.0616 29.3546 PRESSAVG: 1929000 1.45216 -4.14403 1.55458 -4.144 -21.9875 7.42956 1.5546 7.42955 21.4053 GPRESSAVG: 1929000 1.57503 -3.65863 1.51768 -4.05463 -22.1501 7.48406 1.90215 7.40908 21.3816 TIMING: 1929000 CPU: 5019.51, 0.00257365/step Wall: 5019.51, 0.00257365/step, 5.76997 hours remaining, 211.207031 MB of memory in use. ENERGY: 1929000 609.9880 1773.8021 1760.9997 100.9182 -212666.6098 18334.9864 0.0000 0.0000 34558.1221 -155527.7933 299.7060 -190085.9154 -155436.6401 298.7607 37.6048 73.7819 561710.9974 0.2900 0.2688 PRESSURE: 1930000 -32.0858 119.925 35.6257 119.923 64.2224 19.9055 35.626 19.9064 -42.5353 GPRESSURE: 1930000 -32.9421 87.3878 21.7096 165.192 131.819 -5.69726 -77.5082 36.2057 -17.9364 PRESSAVG: 1930000 -0.801698 1.21682 -1.11875 1.21676 18.0992 -5.41392 -1.11874 -5.4139 -4.5752 GPRESSAVG: 1930000 -0.818932 0.670148 -1.28681 1.22306 18.0564 -5.32752 -1.68317 -5.27557 -4.64832 TIMING: 1930000 CPU: 5022.08, 0.00256862/step Wall: 5022.08, 0.00256862/step, 5.75799 hours remaining, 211.351562 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: 1930000 612.7644 1797.2180 1757.4450 99.9245 -212458.6915 18194.0557 0.0000 0.0000 34378.7882 -155618.4956 298.1507 -189997.2839 -155528.3837 298.7302 -3.4662 26.9803 561911.4838 4.2408 4.1964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1930000 WRITING COORDINATES TO DCD FILE MD.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 -266.234 3.74686 33.2773 3.74789 -69.5903 233.589 33.2769 233.589 158.295 GPRESSURE: 1931000 -207.77 -61.6724 180.746 31.4962 -42.7983 233.658 -30.8093 184.706 171.62 PRESSAVG: 1931000 0.0478891 -1.37124 -11.5845 -1.37126 31.5091 -0.0894482 -11.5845 -0.0894888 0.355753 GPRESSAVG: 1931000 -0.0679449 -1.67221 -10.8816 -1.53178 31.2591 -0.667812 -11.8042 0.352232 0.572308 TIMING: 1931000 CPU: 5024.7, 0.00262227/step Wall: 5024.7, 0.00262227/step, 5.87752 hours remaining, 211.351562 MB of memory in use. ENERGY: 1931000 582.3985 1770.1482 1740.5477 114.6834 -212375.8865 18247.1901 0.0000 0.0000 34378.1949 -155542.7236 298.1455 -189920.9186 -155449.9992 298.5169 -59.1764 -26.3161 562764.9382 10.6376 10.5878 PRESSURE: 1932000 60.7684 101.159 75.602 101.16 62.9158 52.4861 75.6025 52.4871 -70.6422 GPRESSURE: 1932000 111.548 109.112 97.4922 33.8159 59.9727 -7.14146 33.297 -0.285632 -17.2953 PRESSAVG: 1932000 -25.9105 1.46276 1.59218 1.46277 19.9848 7.00849 1.59217 7.00849 -1.27034 GPRESSAVG: 1932000 -26.1014 2.07784 1.02911 1.10241 20.164 7.05187 2.05296 6.66781 -1.4456 TIMING: 1932000 CPU: 5027.27, 0.00256898/step Wall: 5027.27, 0.00256898/step, 5.75738 hours remaining, 211.351562 MB of memory in use. ENERGY: 1932000 628.6631 1766.3136 1735.0102 97.3891 -212595.3037 18457.6495 0.0000 0.0000 34449.2281 -155461.0500 298.7616 -189910.2781 -155367.8540 298.6378 17.6807 51.4084 561543.3234 -2.3987 -2.4610 LDB: ============= START OF LOAD BALANCING ============== 5031.3 LDB: ============== END OF LOAD BALANCING =============== 5031.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5031.3 LDB: ============= START OF LOAD BALANCING ============== 5031.56 LDB: Largest compute 5795 load 0.020344 is 17.1% of average load 0.119068 LDB: Average compute 0.001325 is 1.1% of average load 0.119068 LDB: TIME 5031.56 LOAD: AVG 0.119068 MAX 0.167779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.434 MB LDB: TIME 5031.57 LOAD: AVG 0.119068 MAX 0.167779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.637 MB LDB: TIME 5031.57 LOAD: AVG 0.119068 MAX 0.167779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5031.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5031.57 PRESSURE: 1933000 -107.084 91.3264 -160.478 91.3273 316.092 -52.5655 -160.478 -52.5673 372.85 GPRESSURE: 1933000 -72.255 121.288 -176.854 59.9051 327.414 -19.1308 -146.942 -65.0268 423.525 PRESSAVG: 1933000 21.4384 16.494 10.8121 16.494 -26.4742 10.3095 10.8121 10.3095 9.63281 GPRESSAVG: 1933000 21.6056 15.8233 10.7717 17.0251 -26.6901 10.7728 11.0432 10.7697 9.53769 TIMING: 1933000 CPU: 5029.84, 0.00257694/step Wall: 5029.84, 0.00257694/step, 5.7745 hours remaining, 210.519531 MB of memory in use. ENERGY: 1933000 602.3478 1752.7808 1735.9498 106.4247 -212881.6619 18528.4800 0.0000 0.0000 34680.1501 -155475.5286 300.7642 -190155.6787 -155386.2106 299.1308 193.9526 226.2280 560705.3537 1.5323 1.4844 PRESSURE: 1934000 108.928 61.9629 -64.5451 61.9634 221.436 15.0231 -64.5441 15.0247 101.55 GPRESSURE: 1934000 177.847 63.688 -0.965459 48.6395 237.243 -58.5294 -15.5784 61.3716 127.978 PRESSAVG: 1934000 5.825 -6.62643 16.5847 -6.62644 -12.6056 1.70452 16.5847 1.70448 -3.70843 GPRESSAVG: 1934000 5.78963 -6.2398 16.8843 -6.66447 -12.745 1.91347 16.2466 1.10619 -3.6301 TIMING: 1934000 CPU: 5032.4, 0.00255556/step Wall: 5032.4, 0.00255556/step, 5.72588 hours remaining, 210.722656 MB of memory in use. ENERGY: 1934000 582.3359 1796.1559 1732.6182 100.0459 -212918.5612 18557.1387 0.0000 0.0000 34532.9098 -155617.3568 299.4873 -190150.2666 -155519.9070 298.7083 143.9712 181.0227 559253.9431 -3.4964 -3.5285 WRITING COORDINATES TO DCD FILE MD.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 127.453 -155.974 18.385 -155.973 110.597 53.8492 18.3862 53.8498 31.6964 GPRESSURE: 1935000 160.827 -34.5708 41.4847 -165.115 134.608 49.3082 0.835229 114.919 60.7443 PRESSAVG: 1935000 22.2864 -20.6047 -18.9241 -20.6047 -19.9893 -20.8057 -18.9241 -20.8057 -5.62528 GPRESSAVG: 1935000 22.2506 -20.1297 -18.8395 -20.4847 -19.9399 -21.0333 -18.3411 -20.5018 -5.65948 TIMING: 1935000 CPU: 5037.66, 0.00526479/step Wall: 5037.66, 0.00526479/step, 11.7946 hours remaining, 210.722656 MB of memory in use. ENERGY: 1935000 576.1741 1802.9268 1736.3299 110.3686 -212438.6596 18384.8463 0.0000 0.0000 34491.6012 -155336.4127 299.1291 -189828.0139 -155243.6104 298.2655 89.9154 118.7266 562643.0208 -1.1094 -1.1163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1935000 PRESSURE: 1936000 316.565 89.2761 113.761 89.2752 91.2824 45.2291 113.763 45.2286 -81.0499 GPRESSURE: 1936000 336.103 80.4119 85.9434 158.365 149.707 -0.804214 40.7769 83.1856 -57.835 PRESSAVG: 1936000 -4.46332 -1.56372 1.66057 -1.56371 -1.58686 0.306932 1.66056 0.306905 -5.35474 GPRESSAVG: 1936000 -4.68255 -1.50249 1.46137 -1.68655 -1.4538 0.180757 1.12818 0.570765 -5.51347 TIMING: 1936000 CPU: 5040.23, 0.0025674/step Wall: 5040.23, 0.0025674/step, 5.75098 hours remaining, 210.722656 MB of memory in use. ENERGY: 1936000 603.3070 1762.6235 1745.1833 102.8081 -212687.3873 18635.3304 0.0000 0.0000 34514.9775 -155323.1574 299.3318 -189838.1349 -155237.1713 298.5462 108.9324 142.6586 561592.0840 -3.8016 -3.8833 LDB: ============= START OF LOAD BALANCING ============== 5044.27 LDB: ============== END OF LOAD BALANCING =============== 5044.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5044.27 LDB: ============= START OF LOAD BALANCING ============== 5044.52 LDB: Largest compute 5795 load 0.021249 is 17.8% of average load 0.119105 LDB: Average compute 0.001334 is 1.1% of average load 0.119105 LDB: TIME 5044.53 LOAD: AVG 0.119105 MAX 0.167374 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.574 MB LDB: TIME 5044.53 LOAD: AVG 0.119105 MAX 0.167374 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.781 MB LDB: TIME 5044.53 LOAD: AVG 0.119105 MAX 0.167374 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.781 MB LDB: ============== END OF LOAD BALANCING =============== 5044.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5044.53 PRESSURE: 1937000 -106.588 8.79596 36.9018 8.79604 -53.9998 189.029 36.9013 189.03 -102.803 GPRESSURE: 1937000 -31.5427 -37.9663 42.6574 35.7975 -72.4262 142.014 93.1998 299.079 -76.3696 PRESSAVG: 1937000 27.2711 33.1838 11.8099 33.1838 -8.64701 13.5208 11.8099 13.5208 -21.8223 GPRESSAVG: 1937000 27.1219 33.0095 12.0107 32.8848 -8.48368 13.7898 12.1905 13.0588 -21.8214 TIMING: 1937000 CPU: 5042.81, 0.00257919/step Wall: 5042.81, 0.00257919/step, 5.77667 hours remaining, 212.003906 MB of memory in use. ENERGY: 1937000 608.4715 1790.0806 1775.1051 110.8334 -212469.0686 18252.2172 0.0000 0.0000 34455.9598 -155476.4010 298.8200 -189932.3608 -155383.7788 298.7337 -87.7970 -60.1129 562306.6110 -1.0660 -1.0611 PRESSURE: 1938000 -122.605 -114.087 -109.533 -114.087 -19.8299 61.3221 -109.534 61.3226 -19.8532 GPRESSURE: 1938000 -77.0861 -15.9452 -34.7456 -77.48 13.9698 79.4046 -59.278 11.5509 -9.1661 PRESSAVG: 1938000 31.8438 12.6666 -13.9444 12.6666 -1.52543 29.3515 -13.9444 29.3516 -27.4979 GPRESSAVG: 1938000 32.1705 12.9156 -14.1364 12.9834 -1.64511 30.185 -13.8127 28.7844 -27.8084 TIMING: 1938000 CPU: 5045.37, 0.00255852/step Wall: 5045.37, 0.00255852/step, 5.72967 hours remaining, 212.003906 MB of memory in use. ENERGY: 1938000 591.9335 1728.4058 1759.9997 109.0237 -212249.3394 18159.7082 0.0000 0.0000 34580.4647 -155319.8039 299.8997 -189900.2685 -155222.7092 299.3785 -54.0959 -24.0941 561397.7571 0.9402 0.9057 PRESSURE: 1939000 93.1002 42.9011 19.9127 42.9013 103.661 119.355 19.9132 119.353 -93.5497 GPRESSURE: 1939000 103.544 -21.2194 -31.6796 45.2995 90.4348 122.377 53.3253 75.7377 15.6923 PRESSAVG: 1939000 -0.589697 -1.06095 -19.4076 -1.06097 -30.8348 -8.90629 -19.4076 -8.90632 22.1808 GPRESSAVG: 1939000 -0.512431 -0.980538 -18.9707 -1.1533 -30.8746 -9.35922 -19.9394 -8.61255 22.4154 TIMING: 1939000 CPU: 5047.93, 0.00256038/step Wall: 5047.93, 0.00256038/step, 5.73311 hours remaining, 212.003906 MB of memory in use. ENERGY: 1939000 584.7831 1810.6495 1726.4430 96.1754 -212378.7066 18357.0108 0.0000 0.0000 34594.9257 -155208.7192 300.0251 -189803.6449 -155109.1813 299.6110 34.4038 69.8903 562034.6696 -3.0812 -2.9906 PRESSURE: 1940000 -133.312 -38.4964 -191.428 -38.4976 -91.8361 -39.3317 -191.428 -39.3313 -115.069 GPRESSURE: 1940000 -106.992 -80.9365 -143.815 -39.0772 -37.1295 12.8396 -248.695 -35.9196 -95.1812 PRESSAVG: 1940000 -14.5537 3.00908 -16.6398 3.00904 9.6552 19.0624 -16.6398 19.0624 35.5281 GPRESSAVG: 1940000 -14.6444 2.88599 -16.8939 2.98219 9.81788 18.759 -16.2359 19.4071 35.4741 TIMING: 1940000 CPU: 5050.49, 0.00256297/step Wall: 5050.49, 0.00256297/step, 5.7382 hours remaining, 212.003906 MB of memory 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 617.5598 1728.9688 1720.4839 97.4013 -212198.5390 18201.8969 0.0000 0.0000 34558.7529 -155273.4755 299.7114 -189832.2284 -155178.9182 299.4841 -113.4056 -79.7676 562494.5047 10.2099 10.2159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1940000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1940000 WRITING COORDINATES TO RESTART FILE AT STEP 1940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5054.55 LDB: ============== END OF LOAD BALANCING =============== 5054.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5054.55 LDB: ============= START OF LOAD BALANCING ============== 5054.81 LDB: Largest compute 5797 load 0.020279 is 17.0% of average load 0.118963 LDB: Average compute 0.001330 is 1.1% of average load 0.118963 LDB: TIME 5054.81 LOAD: AVG 0.118963 MAX 0.16418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.031 MB LDB: TIME 5054.81 LOAD: AVG 0.118963 MAX 0.16418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: TIME 5054.81 LOAD: AVG 0.118963 MAX 0.16418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5054.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5054.82 PRESSURE: 1941000 63.2055 -120.445 -52.605 -120.445 -92.811 -116.881 -52.606 -116.881 -50.5464 GPRESSURE: 1941000 26.643 -138.398 24.9223 -202.756 -1.60011 -78.2904 -126.678 -135.345 -16.8859 PRESSAVG: 1941000 20.0452 -9.20439 -20.781 -9.20436 33.5756 40.618 -20.781 40.6179 -48.7192 GPRESSAVG: 1941000 19.9917 -9.21031 -20.2652 -9.55543 33.7976 40.6094 -21.0285 40.7999 -48.8161 TIMING: 1941000 CPU: 5053.09, 0.0025996/step Wall: 5053.09, 0.0025996/step, 5.81948 hours remaining, 212.570312 MB of memory in use. ENERGY: 1941000 584.1932 1830.8547 1705.0738 117.8083 -212130.5631 18229.8640 0.0000 0.0000 34552.0036 -155110.7654 299.6529 -189662.7690 -155020.0734 299.4998 -26.7173 2.7190 561203.4894 1.6338 1.6577 PRESSURE: 1942000 96.4878 78.2725 -15.77 78.2729 -162.835 -87.2006 -15.7714 -87.2008 -240.959 GPRESSURE: 1942000 133.992 79.8772 24.7941 68.516 -95.9817 -33.9673 -26.4472 -127.947 -240.305 PRESSAVG: 1942000 29.1397 12.0663 9.43497 12.0663 -1.35468 -24.9518 9.43493 -24.9518 -33.0088 GPRESSAVG: 1942000 29.5318 12.1702 9.67274 12.3509 -1.61902 -24.658 9.56639 -25.2175 -32.8911 TIMING: 1942000 CPU: 5055.65, 0.00256153/step Wall: 5055.65, 0.00256153/step, 5.73356 hours remaining, 212.640625 MB of memory in use. ENERGY: 1942000 621.9887 1791.7252 1727.9536 100.3147 -212102.2544 18129.4292 0.0000 0.0000 34423.9793 -155306.8638 298.5426 -189730.8431 -155207.9545 299.8682 -102.4353 -67.4316 562158.4679 -1.7413 -1.6595 PRESSURE: 1943000 -122.386 -270.278 56.9904 -270.28 14.8087 2.27843 56.9905 2.27788 44.5704 GPRESSURE: 1943000 -37.1439 -202.229 125.452 -300.374 82.1093 -55.1058 24.1254 -3.11037 0.0609117 PRESSAVG: 1943000 -1.08238 1.23999 -22.7467 1.24001 1.16323 13.3034 -22.7467 13.3035 4.93108 GPRESSAVG: 1943000 -1.14912 1.28495 -22.7393 1.28551 1.01965 13.2336 -22.3765 13.444 5.14098 TIMING: 1943000 CPU: 5058.22, 0.00256643/step Wall: 5058.22, 0.00256643/step, 5.74381 hours remaining, 212.640625 MB of memory in use. ENERGY: 1943000 629.8193 1757.5763 1751.4841 93.5001 -212437.1677 18320.2140 0.0000 0.0000 34472.0558 -155412.5181 298.9595 -189884.5739 -155314.6754 299.2526 -21.0025 15.0088 561815.0055 1.6706 1.6705 PRESSURE: 1944000 -57.616 93.9618 -65.4993 93.9623 15.6809 95.1775 -65.4998 95.1781 28.1621 GPRESSURE: 1944000 -78.6778 85.5222 32.2188 114.704 65.3701 165.82 -78.3846 107.725 106.295 PRESSAVG: 1944000 -11.6904 -23.1783 28.4884 -23.1783 14.5739 2.33931 28.4884 2.33931 -3.05239 GPRESSAVG: 1944000 -12.0783 -23.0632 28.2865 -22.8308 14.7199 2.35582 28.3031 2.42212 -2.7897 TIMING: 1944000 CPU: 5060.78, 0.00256514/step Wall: 5060.78, 0.00256514/step, 5.74022 hours remaining, 212.640625 MB of memory in use. ENERGY: 1944000 587.6585 1786.9679 1729.2341 107.6169 -212500.9903 18382.5232 0.0000 0.0000 34549.4779 -155357.5118 299.6310 -189906.9898 -155261.8297 298.6869 -4.5910 30.9958 562982.5733 -0.0563 -0.0494 LDB: ============= START OF LOAD BALANCING ============== 5064.82 LDB: ============== END OF LOAD BALANCING =============== 5064.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5064.82 LDB: ============= START OF LOAD BALANCING ============== 5065.08 LDB: Largest compute 5795 load 0.021172 is 17.8% of average load 0.119045 LDB: Average compute 0.001323 is 1.1% of average load 0.119045 LDB: TIME 5065.08 LOAD: AVG 0.119045 MAX 0.164808 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.379 MB LDB: TIME 5065.08 LOAD: AVG 0.119045 MAX 0.164808 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: TIME 5065.08 LOAD: AVG 0.119045 MAX 0.164808 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5065.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5065.09 WRITING COORDINATES TO DCD FILE MD.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: 1945000 181.203 138.723 36.3184 138.725 -16.5034 215.377 36.3183 215.378 -49.6554 GPRESSURE: 1945000 181.182 63.933 95.2693 92.8609 68.1032 237.75 6.92594 160.563 -28.2599 PRESSAVG: 1945000 46.9288 3.84934 17.4392 3.84932 -24.3606 -14.3253 17.4392 -14.3253 -10.6335 GPRESSAVG: 1945000 47.3134 3.67577 17.6849 3.77542 -24.3065 -14.5671 17.0741 -14.3788 -10.976 TIMING: 1945000 CPU: 5063.43, 0.00264157/step Wall: 5063.43, 0.00264157/step, 5.91051 hours remaining, 210.722656 MB of memory in use. ENERGY: 1945000 588.6830 1748.6326 1762.2265 107.6606 -212787.3840 18620.3415 0.0000 0.0000 34604.1544 -155355.6853 300.1052 -189959.8397 -155263.2131 299.2829 38.3482 73.6752 561997.9555 3.9782 4.0103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1945000 PRESSURE: 1946000 8.71975 -51.7194 -47.0876 -51.7205 33.5301 20.259 -47.0879 20.259 -83.5267 GPRESSURE: 1946000 63.4893 1.19462 -21.7423 -13.0313 57.7461 65.4402 66.2177 26.5504 -67.5723 PRESSAVG: 1946000 36.3023 5.92776 -0.119689 5.92776 -15.2102 5.94133 -0.119667 5.94136 -14.9937 GPRESSAVG: 1946000 36.3402 6.15563 -0.398637 5.33799 -15.2864 6.00592 0.0210115 5.67679 -14.8314 TIMING: 1946000 CPU: 5065.99, 0.00256117/step Wall: 5065.99, 0.00256117/step, 5.72991 hours remaining, 210.722656 MB of memory in use. ENERGY: 1946000 608.3263 1776.8967 1733.7928 82.0160 -212279.6528 18279.5213 0.0000 0.0000 34470.4045 -155328.6951 298.9452 -189799.0996 -155236.6692 299.1329 -13.7589 17.8877 561815.4134 2.0328 2.0741 PRESSURE: 1947000 50.0674 -27.6239 -34.1987 -27.6252 19.2704 -125.925 -34.1991 -125.926 -16.7952 GPRESSURE: 1947000 67.2449 -21.7875 -23.907 -71.8385 59.0335 -132.659 5.79598 -147.396 22.7521 PRESSAVG: 1947000 -58.905 -3.90668 -23.8419 -3.90668 20.1097 10.7487 -23.842 10.7487 39.0657 GPRESSAVG: 1947000 -58.5554 -4.52278 -23.9602 -3.33034 20.103 10.3855 -23.5518 10.7973 38.9218 TIMING: 1947000 CPU: 5068.55, 0.00256563/step Wall: 5068.55, 0.00256563/step, 5.73918 hours remaining, 210.722656 MB of memory in use. ENERGY: 1947000 608.2126 1776.1889 1700.9402 98.9321 -212521.7304 18427.2464 0.0000 0.0000 34338.5866 -155571.6237 297.8020 -189910.2103 -155473.0777 298.9542 17.5142 49.6768 561186.5524 0.0902 0.1565 PRESSURE: 1948000 -338.14 51.1075 63.1224 51.1067 -5.14034 36.8664 63.1226 36.8664 -215.095 GPRESSURE: 1948000 -286.777 46.4594 62.2466 12.5106 2.94307 54.3101 169.641 75.2231 -171.742 PRESSAVG: 1948000 8.46056 -15.4811 -38.9022 -15.4811 -4.03885 -9.18332 -38.9022 -9.18331 -16.0103 GPRESSAVG: 1948000 8.28062 -15.2577 -38.3862 -15.6045 -4.09885 -9.01871 -39.0744 -9.05912 -15.9655 TIMING: 1948000 CPU: 5071.12, 0.00256215/step Wall: 5071.12, 0.00256215/step, 5.73068 hours remaining, 210.722656 MB of memory in use. ENERGY: 1948000 626.4738 1759.6157 1710.6786 86.9453 -212065.3537 17982.7185 0.0000 0.0000 34448.6603 -155450.2614 298.7566 -189898.9218 -155356.2621 298.5301 -186.1251 -151.8587 561423.9840 -3.8629 -3.9279 LDB: ============= START OF LOAD BALANCING ============== 5075.15 LDB: ============== END OF LOAD BALANCING =============== 5075.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5075.15 LDB: ============= START OF LOAD BALANCING ============== 5075.41 LDB: Largest compute 5795 load 0.020535 is 17.2% of average load 0.119101 LDB: Average compute 0.001326 is 1.1% of average load 0.119101 LDB: TIME 5075.41 LOAD: AVG 0.119101 MAX 0.165538 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.262 MB LDB: TIME 5075.41 LOAD: AVG 0.119101 MAX 0.165538 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.469 MB LDB: TIME 5075.41 LOAD: AVG 0.119101 MAX 0.165538 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5075.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5075.42 PRESSURE: 1949000 -271.729 -109.408 -20.3162 -109.409 154.259 190.025 -20.3161 190.025 -91.4889 GPRESSURE: 1949000 -237.126 -82.0855 -27.5595 -71.8319 178.993 152.967 83.1053 232.079 -48.3213 PRESSAVG: 1949000 -16.1412 -10.3573 -7.37079 -10.3572 13.7895 -19.6201 -7.37081 -19.6201 11.552 GPRESSAVG: 1949000 -16.2487 -10.2565 -7.86606 -10.2375 13.8701 -19.332 -7.31841 -19.9564 11.6126 TIMING: 1949000 CPU: 5073.69, 0.00257398/step Wall: 5073.69, 0.00257398/step, 5.75643 hours remaining, 211.292969 MB of memory in use. ENERGY: 1949000 630.8463 1750.8529 1727.6126 91.6504 -212280.8456 18173.9293 0.0000 0.0000 34513.5943 -155392.3598 299.3198 -189905.9541 -155299.1133 299.0376 -69.6529 -35.4850 559874.3145 3.0668 3.0780 WRITING COORDINATES TO DCD FILE MD.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: 1950000 244.727 -281.222 127.42 -281.224 96.5857 -44.6841 127.419 -44.6838 66.276 GPRESSURE: 1950000 260.908 -198.925 109.976 -244.934 105.881 21.4998 119.049 -125.851 126.682 PRESSAVG: 1950000 -6.0468 4.27375 19.7017 4.27376 12.55 3.99825 19.7017 3.99825 -15.6509 GPRESSAVG: 1950000 -6.18693 4.53089 20.2549 4.01053 12.4898 4.04494 19.7052 4.2809 -15.3888 TIMING: 1950000 CPU: 5076.28, 0.00258989/step Wall: 5076.28, 0.00258989/step, 5.79128 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: 1950000 590.7736 1783.2614 1714.3681 105.9057 -212510.8303 18583.7338 0.0000 0.0000 34534.9421 -155197.8456 299.5049 -189732.7878 -155098.7940 298.9823 135.8631 164.4903 563449.2603 -3.0492 -3.0286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1950000 PRESSURE: 1951000 -58.5149 36.4842 76.3055 36.4849 220.82 -33.4876 76.3054 -33.4888 117.347 GPRESSURE: 1951000 -21.6113 -31.2645 129.639 47.972 251.178 17.9808 82.1612 18.4017 145.754 PRESSAVG: 1951000 16.0869 16.0239 13.0635 16.0239 3.4588 12.0535 13.0635 12.0536 -13.9598 GPRESSAVG: 1951000 16.3044 15.8407 12.6764 16.0863 3.02188 12.0586 13.3531 11.8449 -13.8653 TIMING: 1951000 CPU: 5078.84, 0.00256221/step Wall: 5078.84, 0.00256221/step, 5.72867 hours remaining, 211.292969 MB of memory in use. ENERGY: 1951000 585.8589 1760.7922 1743.7580 121.8393 -212240.3488 18317.6513 0.0000 0.0000 34342.0712 -155368.3780 297.8323 -189710.4492 -155276.2624 299.2069 93.2173 125.1069 561414.7589 1.8619 1.8203 PRESSURE: 1952000 72.0089 213.395 -117.139 213.395 336.92 45.0025 -117.138 45.0031 168.032 GPRESSURE: 1952000 110.534 124.527 -194.063 242.783 345.978 62.8754 -10.9192 2.25128 239.118 PRESSAVG: 1952000 -17.5051 27.1169 9.12006 27.117 -9.63138 -1.73474 9.12005 -1.73471 20.3862 GPRESSAVG: 1952000 -17.732 27.0153 9.60442 27.1147 -9.29407 -1.88811 9.12083 -2.20971 20.2641 TIMING: 1952000 CPU: 5081.4, 0.00255737/step Wall: 5081.4, 0.00255737/step, 5.71715 hours remaining, 211.292969 MB of memory in use. ENERGY: 1952000 622.0027 1794.0222 1723.5851 92.6668 -212956.4917 18609.8136 0.0000 0.0000 34656.1830 -155458.2183 300.5564 -190114.4013 -155361.5879 299.7716 192.3205 231.8765 560176.1953 -2.2501 -2.2540 LDB: ============= START OF LOAD BALANCING ============== 5085.43 LDB: ============== END OF LOAD BALANCING =============== 5085.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5085.44 LDB: ============= START OF LOAD BALANCING ============== 5085.69 LDB: Largest compute 5795 load 0.022086 is 18.6% of average load 0.119031 LDB: Average compute 0.001332 is 1.1% of average load 0.119031 LDB: TIME 5085.7 LOAD: AVG 0.119031 MAX 0.165139 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.492 MB LDB: TIME 5085.7 LOAD: AVG 0.119031 MAX 0.165139 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.691 MB LDB: TIME 5085.7 LOAD: AVG 0.119031 MAX 0.165139 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.691 MB LDB: ============== END OF LOAD BALANCING =============== 5085.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5085.7 PRESSURE: 1953000 68.8043 -28.4 -73.1753 -28.3997 -130.457 -11.4938 -73.1759 -11.4929 -253.467 GPRESSURE: 1953000 83.8021 -15.254 -64.3331 -29.8075 -148.754 17.4752 -86.7402 -25.6803 -152.754 PRESSAVG: 1953000 -24.9736 16.0062 25.2298 16.0062 22.0861 -3.09533 25.2298 -3.09536 2.10548 GPRESSAVG: 1953000 -25.0832 15.451 24.3954 16.1114 22.0299 -2.93149 25.1231 -2.66237 2.32402 TIMING: 1953000 CPU: 5083.98, 0.00258155/step Wall: 5083.98, 0.00258155/step, 5.77047 hours remaining, 211.550781 MB of memory in use. ENERGY: 1953000 603.8701 1795.7464 1701.2921 94.0156 -212242.9739 18196.9084 0.0000 0.0000 34367.0888 -155484.0525 298.0492 -189851.1413 -155388.1944 298.8584 -105.0397 -72.5686 562912.7542 -0.2607 -0.2431 PRESSURE: 1954000 -203.092 -128.932 13.3115 -128.932 -15.6996 48.5837 13.3115 48.583 -225.087 GPRESSURE: 1954000 -175.988 -98.0425 -68.4279 -128.223 16.3211 -37.9891 -12.4622 80.3238 -188.276 PRESSAVG: 1954000 1.01638 -18.6127 -21.7243 -18.6127 25.5494 8.48625 -21.7242 8.48622 -15.0647 GPRESSAVG: 1954000 0.820404 -18.2937 -21.5347 -18.9585 25.6939 8.36763 -21.2899 8.37277 -14.9356 TIMING: 1954000 CPU: 5086.55, 0.00256565/step Wall: 5086.55, 0.00256565/step, 5.73423 hours remaining, 211.550781 MB of memory in use. ENERGY: 1954000 584.7616 1759.1320 1752.2134 104.1838 -212332.4141 18146.9467 0.0000 0.0000 34568.9768 -155416.1998 299.8001 -189985.1766 -155319.0854 299.0974 -147.9596 -115.9810 563019.8737 3.8337 3.8596 WRITING COORDINATES TO DCD FILE MD.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: 1955000 -321.003 83.7934 -20.9536 83.7928 -545.585 26.7205 -20.9542 26.7207 -351.249 GPRESSURE: 1955000 -285.001 90.6831 -26.1893 126.213 -488.226 68.8046 6.54937 -36.4024 -350.454 PRESSAVG: 1955000 10.2047 10.1475 -21.3261 10.1476 -20.4768 -17.3606 -21.3261 -17.3606 13.8076 GPRESSAVG: 1955000 10.3405 10.1637 -20.8601 10.3283 -20.0676 -17.8322 -21.6541 -17.5623 13.3978 TIMING: 1955000 CPU: 5089.12, 0.00257444/step Wall: 5089.12, 0.00257444/step, 5.75315 hours remaining, 211.675781 MB of memory in use. ENERGY: 1955000 633.9843 1810.1083 1760.0690 93.6745 -211357.0171 17697.3612 0.0000 0.0000 34610.5636 -154751.2561 300.1608 -189361.8197 -154656.6831 300.6224 -405.9457 -374.5605 564832.5787 1.1785 1.2236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1955000 PRESSURE: 1956000 -78.4247 126.059 39.0261 126.06 -268.479 -68.1246 39.0261 -68.1238 -199.012 GPRESSURE: 1956000 -77.8948 74.9696 -2.21456 108.764 -246.012 13.9609 86.1014 -60.7953 -125.691 PRESSAVG: 1956000 17.8402 -15.8889 8.08478 -15.8889 -54.3984 -15.7938 8.08483 -15.7937 29.253 GPRESSAVG: 1956000 17.7138 -15.7341 7.74066 -15.8844 -54.5717 -15.1479 8.5414 -16.1388 29.6061 TIMING: 1956000 CPU: 5091.69, 0.00256461/step Wall: 5091.69, 0.00256461/step, 5.73049 hours remaining, 211.675781 MB of memory in use. ENERGY: 1956000 631.2460 1733.6672 1753.9605 100.1278 -211914.8004 17942.7321 0.0000 0.0000 34846.8997 -154906.1671 302.2104 -189753.0668 -154807.5193 300.5356 -181.9720 -149.8659 561724.4089 -2.4350 -2.4173 LDB: ============= START OF LOAD BALANCING ============== 5095.72 LDB: ============== END OF LOAD BALANCING =============== 5095.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5095.72 LDB: ============= START OF LOAD BALANCING ============== 5095.98 LDB: Largest compute 5795 load 0.022227 is 18.7% of average load 0.119076 LDB: Average compute 0.001323 is 1.1% of average load 0.119076 LDB: TIME 5095.98 LOAD: AVG 0.119076 MAX 0.164534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 5095.98 LOAD: AVG 0.119076 MAX 0.164534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 5095.98 LOAD: AVG 0.119076 MAX 0.164534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5095.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5095.99 PRESSURE: 1957000 427.333 -63.6567 94.4434 -63.6571 163.842 44.8219 94.4436 44.8226 -177.806 GPRESSURE: 1957000 505.117 -98.2313 86.2025 -22.3675 179.457 108.166 53.9108 7.96531 -164.301 PRESSAVG: 1957000 29.1297 0.925101 -7.72317 0.925046 17.2352 3.90808 -7.72319 3.90809 -40.4361 GPRESSAVG: 1957000 29.2165 1.544 -7.32709 0.769362 17.0716 3.73989 -8.44615 4.33393 -40.6401 TIMING: 1957000 CPU: 5094.26, 0.00257915/step Wall: 5094.26, 0.00257915/step, 5.76226 hours remaining, 211.492188 MB of memory in use. ENERGY: 1957000 596.6337 1810.3198 1749.3497 96.7056 -212247.2132 18384.9431 0.0000 0.0000 34539.9329 -155069.3284 299.5482 -189609.2613 -154977.8347 300.3217 137.7896 173.4244 563475.0975 1.9763 1.8826 PRESSURE: 1958000 72.5501 165.6 -29.7452 165.601 -114.936 -101.862 -29.7461 -101.863 -156.301 GPRESSURE: 1958000 43.4905 95.353 -71.4877 196.97 -40.2378 -113.029 63.3395 -46.8973 -121.662 PRESSAVG: 1958000 -7.91576 -28.6906 28.3777 -28.6907 13.3943 -3.39283 28.3777 -3.39286 -5.07305 GPRESSAVG: 1958000 -8.08335 -28.8994 28.6168 -29.0354 13.363 -3.63192 28.0649 -3.25234 -4.74798 TIMING: 1958000 CPU: 5096.83, 0.0025664/step Wall: 5096.83, 0.0025664/step, 5.73306 hours remaining, 211.492188 MB of memory in use. ENERGY: 1958000 586.4867 1808.3735 1735.5378 95.1154 -212086.6065 18089.3740 0.0000 0.0000 34633.5515 -155138.1675 300.3601 -189771.7190 -155035.0093 299.8596 -66.2289 -39.4697 561604.8670 0.1352 0.1772 PRESSURE: 1959000 -20.2291 166.32 -52.6895 166.319 -162.182 -28.3024 -52.6895 -28.3033 184.283 GPRESSURE: 1959000 5.29502 177.144 -120.15 175.114 -107.79 -126.9 8.41111 -48.6832 212.892 PRESSAVG: 1959000 9.74844 -15.6649 -1.11549 -15.6649 -10.0556 -36.3633 -1.1155 -36.3634 7.1787 GPRESSAVG: 1959000 10.1084 -16.0075 -1.33264 -15.2898 -10.2261 -35.8992 -0.774739 -36.4697 7.11073 TIMING: 1959000 CPU: 5099.39, 0.00256274/step Wall: 5099.39, 0.00256274/step, 5.72416 hours remaining, 211.492188 MB of memory in use. ENERGY: 1959000 570.6328 1790.3718 1729.3967 98.7285 -212187.2628 18180.2238 0.0000 0.0000 34553.7398 -155264.1694 299.6680 -189817.9092 -155167.9067 299.4213 0.6238 36.7990 562010.1233 2.2905 2.3310 PRESSURE: 1960000 -114.645 -33.4453 6.608 -33.4447 191.321 -0.179412 6.60939 -0.180729 143.564 GPRESSURE: 1960000 -75.6974 -13.802 5.25746 -50.7404 206.209 -16.0301 -36.3243 47.2365 179.613 PRESSAVG: 1960000 -6.96041 5.40111 -26.0439 5.40113 25.31 -21.6591 -26.0439 -21.6591 -15.7305 GPRESSAVG: 1960000 -7.18747 5.33046 -26.2912 5.49508 25.3372 -21.8248 -26.2766 -22.0174 -15.6582 TIMING: 1960000 CPU: 5101.95, 0.00255909/step Wall: 5101.95, 0.00255909/step, 5.71529 hours remaining, 211.492188 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: 1960000 603.9574 1799.9489 1744.9473 103.3076 -212387.3354 18170.0312 0.0000 0.0000 34388.5329 -155576.6100 298.2352 -189965.1429 -155480.9328 299.6383 73.4136 103.3749 559841.2412 0.8730 0.8305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1960000 WRITING COORDINATES TO DCD FILE MD.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 ============== 5106.22 LDB: ============== END OF LOAD BALANCING =============== 5106.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5106.22 LDB: ============= START OF LOAD BALANCING ============== 5106.47 LDB: Largest compute 5795 load 0.021864 is 18.3% of average load 0.119164 LDB: Average compute 0.001324 is 1.1% of average load 0.119164 LDB: TIME 5106.48 LOAD: AVG 0.119164 MAX 0.164143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.523 MB LDB: TIME 5106.48 LOAD: AVG 0.119164 MAX 0.164143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.523 MB LDB: TIME 5106.48 LOAD: AVG 0.119164 MAX 0.164143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.523 MB LDB: ============== END OF LOAD BALANCING =============== 5106.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5106.48 PRESSURE: 1961000 -27.7799 54.2171 -107.07 54.2163 159.099 52.9236 -107.069 52.9252 212.099 GPRESSURE: 1961000 17.0481 -6.16638 -78.8392 78.0343 180.011 -29.5744 -109.205 57.9767 249.205 PRESSAVG: 1961000 -18.6971 41.1814 1.63258 41.1814 22.453 18.253 1.6326 18.253 13.4042 GPRESSAVG: 1961000 -18.4946 40.6706 1.32966 41.3664 22.4194 17.9154 2.25907 18.6479 13.092 TIMING: 1961000 CPU: 5104.75, 0.00279929/step Wall: 5104.75, 0.00279929/step, 6.25098 hours remaining, 213.871094 MB of memory in use. ENERGY: 1961000 564.2288 1747.3646 1750.7387 106.6410 -212374.6044 18308.4833 0.0000 0.0000 34516.1426 -155381.0054 299.3419 -189897.1481 -155289.2141 298.5995 114.4726 148.7549 559715.6708 5.7200 5.6723 PRESSURE: 1962000 -125.345 -45.4687 -82.2098 -45.4688 -142.957 22.948 -82.2099 22.949 271.93 GPRESSURE: 1962000 -52.7791 -37.0191 -14.4013 11.0262 -105.186 -48.9073 -45.1712 60.6665 259.716 PRESSAVG: 1962000 -20.9808 9.32647 1.36776 9.3265 20.5452 -3.84186 1.36774 -3.84181 9.2253 GPRESSAVG: 1962000 -21.3047 9.61172 1.50964 8.70367 20.5729 -3.30596 1.10351 -4.03106 9.52501 TIMING: 1962000 CPU: 5107.31, 0.0025556/step Wall: 5107.31, 0.0025556/step, 5.70609 hours remaining, 213.941406 MB of memory in use. ENERGY: 1962000 623.2146 1713.9665 1752.9847 109.7259 -212415.8234 18261.3760 0.0000 0.0000 34459.3385 -155495.2171 298.8493 -189954.5556 -155402.0941 298.7724 1.2091 33.9168 561382.2778 2.9299 2.9311 PRESSURE: 1963000 -178.794 210.342 -101.149 210.342 -216.543 -76.568 -101.149 -76.5675 -40.6055 GPRESSURE: 1963000 -196.594 238.742 -41.6074 189.782 -153.834 -81.4837 -172.198 -139.347 10.3171 PRESSAVG: 1963000 -24.1583 -13.9199 1.70128 -13.9199 -13.6612 -10.8082 1.70128 -10.8082 44.086 GPRESSAVG: 1963000 -23.8425 -13.7139 1.3288 -13.9641 -13.6694 -11.0542 1.90655 -10.8167 43.7084 TIMING: 1963000 CPU: 5109.86, 0.00254765/step Wall: 5109.86, 0.00254765/step, 5.68764 hours remaining, 213.941406 MB of memory in use. ENERGY: 1963000 563.8383 1734.9831 1757.4930 107.5174 -212225.6839 18078.8691 0.0000 0.0000 34413.7760 -155569.2069 298.4541 -189982.9830 -155485.9445 298.8460 -145.3142 -113.3705 561639.2060 2.0888 2.0655 PRESSURE: 1964000 -77.5903 5.69352 -16.7921 5.69365 -160.277 129.589 -16.7916 129.589 -115.573 GPRESSURE: 1964000 -39.3759 -22.8891 -14.4034 -17.6632 -113.393 142.699 49.1287 97.3761 -101.656 PRESSAVG: 1964000 25.5999 5.63762 -2.14426 5.63765 1.90372 -14.2439 -2.14427 -14.2439 -15.7178 GPRESSAVG: 1964000 25.2258 5.58781 -1.73828 5.86248 1.86815 -14.1288 -2.17057 -14.4977 -15.5028 TIMING: 1964000 CPU: 5112.41, 0.00255951/step Wall: 5112.41, 0.00255951/step, 5.71339 hours remaining, 213.941406 MB of memory in use. ENERGY: 1964000 570.3012 1794.9824 1721.2056 92.7247 -212175.1939 18179.4794 0.0000 0.0000 34550.2842 -155266.2163 299.6380 -189816.5005 -155171.1838 298.7864 -117.8134 -84.8081 563686.1352 3.9286 3.8637 LDB: ============= START OF LOAD BALANCING ============== 5116.45 LDB: ============== END OF LOAD BALANCING =============== 5116.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5116.45 LDB: ============= START OF LOAD BALANCING ============== 5116.71 LDB: Largest compute 5797 load 0.021119 is 17.7% of average load 0.119288 LDB: Average compute 0.001317 is 1.1% of average load 0.119288 LDB: TIME 5116.71 LOAD: AVG 0.119288 MAX 0.165199 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.551 MB LDB: TIME 5116.71 LOAD: AVG 0.119288 MAX 0.165199 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.75 MB LDB: TIME 5116.71 LOAD: AVG 0.119288 MAX 0.165199 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5116.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5116.72 PRESSURE: 1965000 -159.308 163.545 168.821 163.546 141.332 -72.7876 168.822 -72.7878 74.4406 GPRESSURE: 1965000 -153.418 157.413 141.186 171.837 175.393 6.42442 207.848 -166.694 125.307 PRESSAVG: 1965000 9.28032 -10.4425 11.7421 -10.4425 16.1331 -1.24327 11.7421 -1.24331 -2.66829 GPRESSAVG: 1965000 9.38694 -10.8388 11.7388 -9.69361 16.2625 -1.55506 11.6756 -0.819928 -2.98535 TIMING: 1965000 CPU: 5114.99, 0.00257373/step Wall: 5114.99, 0.00257373/step, 5.74442 hours remaining, 210.582031 MB of memory in use. ENERGY: 1965000 637.5661 1809.1340 1719.2986 95.7084 -212099.3669 18164.5124 0.0000 0.0000 34511.7692 -155161.3781 299.3040 -189673.1473 -155066.7306 299.6397 18.8213 49.0940 561026.7133 7.5817 7.5547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1965000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1965000 WRITING COORDINATES TO RESTART FILE AT STEP 1965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1966000 -83.4466 -142.63 56.6579 -142.629 17.3012 -24.2187 56.6581 -24.2196 -324.997 GPRESSURE: 1966000 -89.2744 -99.9662 25.4935 -147.22 -9.66582 -38.5062 49.5445 91.2193 -199.135 PRESSAVG: 1966000 -9.3222 -7.3956 4.38177 -7.3956 28.3509 -13.8849 4.38175 -13.885 -17.8231 GPRESSAVG: 1966000 -9.32332 -7.24859 3.88193 -7.66878 28.326 -13.8685 4.47936 -13.8624 -17.844 TIMING: 1966000 CPU: 5117.61, 0.00262498/step Wall: 5117.61, 0.00262498/step, 5.85809 hours remaining, 210.582031 MB of memory in use. ENERGY: 1966000 611.2516 1779.3383 1720.3119 99.0228 -212249.6778 18039.4238 0.0000 0.0000 34560.2289 -155440.1006 299.7242 -190000.3295 -155342.9200 299.8161 -130.3807 -99.3584 562601.7020 0.4019 0.3862 PRESSURE: 1967000 -158.389 190.465 139.274 190.464 -117.944 -14.2326 139.275 -14.2327 -107.454 GPRESSURE: 1967000 -131.943 192.053 102.442 226.177 -53.4849 0.535999 125.137 22.3701 -105.268 PRESSAVG: 1967000 -13.4304 -3.26703 14.209 -3.26702 71.2076 10.3878 14.209 10.3878 -40.9927 GPRESSAVG: 1967000 -13.1781 -3.51481 14.6112 -3.52098 70.8176 10.7458 13.9127 10.1468 -41.0215 TIMING: 1967000 CPU: 5120.17, 0.00255888/step Wall: 5120.17, 0.00255887/step, 5.70985 hours remaining, 210.582031 MB of memory in use. ENERGY: 1967000 609.1978 1792.5306 1741.2892 103.2666 -211768.3005 17959.5333 0.0000 0.0000 34473.5798 -155088.9033 298.9728 -189562.4830 -155003.3616 299.6890 -127.9286 -96.8985 562506.1036 5.5948 5.5394 PRESSURE: 1968000 -161.618 62.55 178.694 62.5511 -7.8248 57.1929 178.694 57.1922 -219.703 GPRESSURE: 1968000 -72.209 48.2044 205.434 56.8188 -14.1291 146.002 62.5528 0.437403 -212.964 PRESSAVG: 1968000 26.5913 3.21856 22.9071 3.21857 3.8744 -11.1106 22.9071 -11.1106 -32.9906 GPRESSAVG: 1968000 26.4677 3.73769 22.7689 3.23785 3.83319 -11.6745 23.2089 -11.2411 -32.8942 TIMING: 1968000 CPU: 5122.74, 0.00256365/step Wall: 5122.74, 0.00256365/step, 5.71978 hours remaining, 210.582031 MB of memory in use. ENERGY: 1968000 602.6536 1745.3724 1711.5365 98.5604 -211767.2868 18005.2060 0.0000 0.0000 34516.8920 -155087.0660 299.3484 -189603.9580 -154988.4905 300.0603 -129.7151 -99.7675 562900.8858 -0.8416 -0.8644 LDB: ============= START OF LOAD BALANCING ============== 5126.77 LDB: ============== END OF LOAD BALANCING =============== 5126.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5126.77 LDB: ============= START OF LOAD BALANCING ============== 5127.03 LDB: Largest compute 5795 load 0.022058 is 18.5% of average load 0.119116 LDB: Average compute 0.001318 is 1.1% of average load 0.119116 LDB: TIME 5127.04 LOAD: AVG 0.119116 MAX 0.166869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 5127.04 LOAD: AVG 0.119116 MAX 0.166869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 5127.04 LOAD: AVG 0.119116 MAX 0.166869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 5127.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5127.04 PRESSURE: 1969000 -36.2798 -20.5084 -90.1179 -20.5086 -9.59947 48.8547 -90.1181 48.8527 -49.1503 GPRESSURE: 1969000 9.34782 61.1539 0.655114 -65.1007 13.5573 47.7605 -101.533 -10.2082 -27.819 PRESSAVG: 1969000 1.59214 -6.25977 18.3918 -6.25973 -35.2504 -35.2131 18.3918 -35.2131 31.707 GPRESSAVG: 1969000 1.47999 -6.45801 19.1219 -5.77743 -34.9733 -35.3567 18.6224 -35.3162 31.8737 TIMING: 1969000 CPU: 5125.32, 0.00258137/step Wall: 5125.32, 0.00258137/step, 5.75861 hours remaining, 211.992188 MB of memory in use. ENERGY: 1969000 585.4866 1804.2996 1747.4779 106.0160 -211990.3214 18050.9782 0.0000 0.0000 34462.1862 -155233.8770 298.8740 -189696.0632 -155134.6582 300.3532 -31.6765 -1.6380 561419.6746 -0.6504 -0.5399 PRESSURE: 1970000 -164.303 22.8695 -2.03026 22.8696 -33.8003 -122.881 -2.0319 -122.881 166.528 GPRESSURE: 1970000 -108.553 54.2407 -54.6064 132.013 38.2757 -50.8553 75.8206 -145.085 143.802 PRESSAVG: 1970000 -4.24091 -2.32308 -24.7202 -2.32308 -1.53879 -14.12 -24.7201 -14.1199 -0.965229 GPRESSAVG: 1970000 -4.61338 -2.33298 -25.0984 -2.49083 -1.39459 -13.6177 -24.7015 -14.3106 -0.959007 TIMING: 1970000 CPU: 5127.89, 0.00257132/step Wall: 5127.89, 0.00257132/step, 5.73548 hours remaining, 212.195312 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: 1970000 565.7235 1769.0939 1745.7479 118.4951 -212459.0744 18270.6167 0.0000 0.0000 34389.6829 -155599.7143 298.2452 -189989.3972 -155504.8801 299.2856 -10.5249 24.5081 561018.7271 -2.2483 -2.3223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1970000 WRITING COORDINATES TO DCD FILE MD.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 4.80543 3.13083 73.3812 3.13011 234.545 -193.587 73.3801 -193.587 2.69013 GPRESSURE: 1971000 22.307 -90.3128 113.79 -18.6833 257.383 -208.071 23.5102 -153.858 56.3586 PRESSAVG: 1971000 4.19586 -8.46199 37.8931 -8.46204 -11.3759 -43.2129 37.8931 -43.2129 14.8956 GPRESSAVG: 1971000 4.31597 -8.40816 37.8782 -8.58923 -11.2319 -43.9586 37.5722 -42.3729 14.9367 TIMING: 1971000 CPU: 5130.52, 0.00263227/step Wall: 5130.52, 0.00263227/step, 5.87069 hours remaining, 212.195312 MB of memory in use. ENERGY: 1971000 635.0399 1781.2713 1737.1206 102.5493 -212819.1064 18415.9499 0.0000 0.0000 34578.8571 -155568.3182 299.8858 -190147.1753 -155477.5741 298.8420 80.6802 112.0161 560202.3218 2.5719 2.6736 PRESSURE: 1972000 -333.691 84.9755 -16.7077 84.9749 166.844 102.649 -16.7069 102.649 85.2602 GPRESSURE: 1972000 -288.409 157.674 55.5773 59.4659 165.519 129.531 -3.12771 6.75445 138.466 PRESSAVG: 1972000 -52.7092 15.0948 32.317 15.0948 36.184 -27.6925 32.3171 -27.6925 30.2811 GPRESSAVG: 1972000 -52.5872 15.1006 32.4439 14.897 36.1376 -27.3228 32.1139 -28.2239 30.2186 TIMING: 1972000 CPU: 5133.08, 0.0025608/step Wall: 5133.08, 0.0025608/step, 5.71059 hours remaining, 212.195312 MB of memory in use. ENERGY: 1972000 610.2157 1833.6262 1747.9243 110.5930 -212732.9640 18229.6827 0.0000 0.0000 34559.4717 -155641.4502 299.7177 -190200.9220 -155548.3819 298.9050 -27.1957 5.1922 560700.2307 4.5853 4.5897 LDB: ============= START OF LOAD BALANCING ============== 5137.12 LDB: ============== END OF LOAD BALANCING =============== 5137.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5137.12 LDB: ============= START OF LOAD BALANCING ============== 5137.38 LDB: Largest compute 5797 load 0.020684 is 17.4% of average load 0.119200 LDB: Average compute 0.001323 is 1.1% of average load 0.119200 LDB: TIME 5137.38 LOAD: AVG 0.1192 MAX 0.167989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.41 MB LDB: TIME 5137.38 LOAD: AVG 0.1192 MAX 0.167989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.41 MB LDB: TIME 5137.38 LOAD: AVG 0.1192 MAX 0.167989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5137.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5137.39 PRESSURE: 1973000 -99.1738 75.239 -39.7724 75.2386 -171.284 138.737 -39.7716 138.739 -338.383 GPRESSURE: 1973000 -30.5753 48.878 -33.7291 43.3268 -112.509 163.07 -132.359 109.63 -368.235 PRESSAVG: 1973000 -56.3711 -10.2452 35.9976 -10.2452 25.6587 4.57123 35.9976 4.57121 26.8075 GPRESSAVG: 1973000 -56.2155 -10.4012 36.1328 -10.3725 25.6227 4.58718 36.174 4.45754 26.6232 TIMING: 1973000 CPU: 5135.67, 0.00258502/step Wall: 5135.67, 0.00258502/step, 5.76387 hours remaining, 210.070312 MB of memory in use. ENERGY: 1973000 615.6832 1766.2801 1748.3602 102.0190 -212188.6321 18044.2362 0.0000 0.0000 34280.2991 -155631.7543 297.2965 -189912.0534 -155543.1457 298.1551 -202.9469 -170.4400 562698.8484 -1.3016 -1.3232 PRESSURE: 1974000 76.6846 -199.184 54.2409 -199.184 174.176 122.249 54.2407 122.249 365.664 GPRESSURE: 1974000 164.999 -269.138 89.2554 -68.4768 198.414 48.9898 -4.43157 69.3512 344.151 PRESSAVG: 1974000 29.2163 -27.0371 27.9505 -27.0371 2.85826 18.5592 27.9505 18.5592 -22.612 GPRESSAVG: 1974000 29.0972 -27.1068 27.378 -26.7698 2.82176 18.4308 28.4331 19.0087 -22.4657 TIMING: 1974000 CPU: 5138.23, 0.00256657/step Wall: 5138.23, 0.00256657/step, 5.72203 hours remaining, 210.070312 MB of memory in use. ENERGY: 1974000 599.4886 1845.2784 1752.2070 116.7290 -212185.8163 18429.4014 0.0000 0.0000 34314.0840 -155128.6279 297.5895 -189442.7119 -155035.6719 298.8505 205.5084 235.8547 560982.1955 3.1542 3.1511 WRITING COORDINATES TO DCD FILE MD.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: 1975000 21.1425 9.52201 -245.465 9.52139 -220.924 27.5407 -245.465 27.5397 -27.2294 GPRESSURE: 1975000 -28.2702 -25.1725 -172.436 3.9346 -123.701 -21.3271 -194.323 46.0739 24.1592 PRESSAVG: 1975000 18.2755 -12.5302 -2.60448 -12.5302 1.30978 -6.80969 -2.60449 -6.80967 -2.28158 GPRESSAVG: 1975000 18.1119 -12.9255 -1.80683 -12.229 1.55111 -6.66441 -3.11412 -6.93035 -2.25286 TIMING: 1975000 CPU: 5142.14, 0.00390463/step Wall: 5142.14, 0.00390463/step, 8.70407 hours remaining, 210.070312 MB of memory in use. ENERGY: 1975000 593.5506 1756.9616 1763.7942 95.4640 -212802.6902 18482.1135 0.0000 0.0000 34766.9621 -155343.8441 301.5171 -190110.8062 -155246.7918 299.9888 -75.6702 -42.6039 562632.6362 5.7679 5.8034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1975000 PRESSURE: 1976000 -11.1635 47.4201 125.404 47.4201 -29.2065 118.951 125.404 118.951 -256.208 GPRESSURE: 1976000 -2.91011 7.94247 213.188 79.3481 -12.5626 118.126 86.959 83.6595 -173.43 PRESSAVG: 1976000 3.6866 2.11098 10.6172 2.11096 43.9916 30.7514 10.6172 30.7514 -48.2511 GPRESSAVG: 1976000 3.40685 1.95406 10.3658 1.95477 43.9243 30.835 10.7692 30.4937 -48.1764 TIMING: 1976000 CPU: 5144.72, 0.00257791/step Wall: 5144.72, 0.00257791/step, 5.74588 hours remaining, 210.070312 MB of memory in use. ENERGY: 1976000 579.0057 1762.9340 1735.6450 101.3642 -212181.5288 18036.9217 0.0000 0.0000 34642.8449 -155322.8132 300.4407 -189965.6581 -155224.3107 299.3821 -98.8594 -62.9675 561528.1544 -0.1910 -0.2818 LDB: ============= START OF LOAD BALANCING ============== 5148.75 LDB: ============== END OF LOAD BALANCING =============== 5148.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5148.75 LDB: ============= START OF LOAD BALANCING ============== 5149.01 LDB: Largest compute 5795 load 0.020995 is 17.6% of average load 0.119106 LDB: Average compute 0.001321 is 1.1% of average load 0.119106 LDB: TIME 5149.01 LOAD: AVG 0.119106 MAX 0.16317 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 5149.01 LOAD: AVG 0.119106 MAX 0.16317 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 5149.01 LOAD: AVG 0.119106 MAX 0.16317 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5149.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5149.02 PRESSURE: 1977000 -42.5749 -20.6275 10.8933 -20.6282 -4.73892 -174.372 10.8941 -174.371 -92.0361 GPRESSURE: 1977000 -4.44546 -9.00812 79.0566 -14.7766 10.7444 -155.125 -49.1514 -96.2961 -58.6244 PRESSAVG: 1977000 -38.2185 0.865816 2.54924 0.865788 42.1071 0.819195 2.54927 0.819238 16.7935 GPRESSAVG: 1977000 -38.2312 1.40466 2.73158 0.680472 42.0574 1.26267 2.25433 1.16886 16.9863 TIMING: 1977000 CPU: 5147.3, 0.00258032/step Wall: 5147.3, 0.00258032/step, 5.75052 hours remaining, 211.792969 MB of memory in use. ENERGY: 1977000 618.9605 1705.2072 1734.9735 93.7005 -212088.7390 18051.8155 0.0000 0.0000 34328.9760 -155555.1058 297.7187 -189884.0818 -155463.8846 299.2919 -46.4500 -17.4418 560569.7154 6.8941 6.9375 PRESSURE: 1978000 -190.297 40.1391 28.6879 40.1394 -185.44 -69.2889 28.688 -69.2898 -167.553 GPRESSURE: 1978000 -191.394 49.7737 -25.5223 93.9512 -144.721 -22.2268 -44.0599 -80.7387 -109.889 PRESSAVG: 1978000 -1.81641 3.42275 11.7459 3.4227 -21.4447 0.40912 11.7459 0.409155 25.4335 GPRESSAVG: 1978000 -1.60574 2.97348 11.1474 3.35511 -21.529 0.0103879 12.116 0.471395 25.3973 TIMING: 1978000 CPU: 5149.86, 0.00256254/step Wall: 5149.86, 0.00256254/step, 5.7102 hours remaining, 211.792969 MB of memory in use. ENERGY: 1978000 621.9956 1775.5317 1721.8553 112.9290 -212565.2292 18118.5505 0.0000 0.0000 34626.6281 -155587.7390 300.3001 -190214.3672 -155493.5545 298.5082 -181.0966 -148.6679 560963.3637 0.7241 0.7542 PRESSURE: 1979000 -170.287 176.104 98.2348 176.104 -54.2012 182.803 98.2351 182.802 20.0532 GPRESSURE: 1979000 -168.426 161.398 66.201 135.81 7.8909 167.431 83.6777 177.614 54.3234 PRESSAVG: 1979000 27.712 20.2836 -19.8673 20.2836 13.5601 -13.2359 -19.8674 -13.2359 -29.3142 GPRESSAVG: 1979000 27.5663 20.4894 -19.5172 20.2122 13.7004 -13.1494 -19.7384 -13.3477 -29.3518 TIMING: 1979000 CPU: 5152.41, 0.00255623/step Wall: 5152.41, 0.00255623/step, 5.69543 hours remaining, 211.792969 MB of memory in use. ENERGY: 1979000 564.0662 1745.1817 1721.8081 98.8765 -212101.4622 18054.1016 0.0000 0.0000 34575.9445 -155341.4836 299.8605 -189917.4281 -155248.3496 298.9864 -68.1449 -35.4038 561940.5863 3.9860 3.9716 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1980000 WRITING COORDINATES TO RESTART FILE AT STEP 1980000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1980000 97.9659 32.8919 128.338 32.8923 -67.0672 -97.1798 128.337 -97.1799 35.7121 GPRESSURE: 1980000 137.268 57.155 88.6865 3.21703 -31.327 -168.576 220.358 -14.4563 60.0905 PRESSAVG: 1980000 -9.46465 3.76249 -6.99992 3.76253 29.9188 -10.7718 -6.99988 -10.7718 -13.0694 GPRESSAVG: 1980000 -9.51047 3.85642 -6.74787 3.59779 29.8501 -10.5362 -6.81021 -10.9823 -12.968 TIMING: 1980000 CPU: 5155.01, 0.00259568/step Wall: 5155.01, 0.00259568/step, 5.7826 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: 1980000 564.4842 1760.7235 1730.1526 103.1873 -212177.4213 18208.5809 0.0000 0.0000 34600.7205 -155209.5725 300.0754 -189810.2929 -155116.7567 299.8954 22.2036 55.3440 563091.6049 2.4616 2.4572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1980000 WRITING VELOCITIES TO RESTART FILE AT STEP 1980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5159.05 LDB: ============== END OF LOAD BALANCING =============== 5159.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5159.06 LDB: ============= START OF LOAD BALANCING ============== 5159.31 LDB: Largest compute 5795 load 0.020505 is 17.2% of average load 0.119119 LDB: Average compute 0.001322 is 1.1% of average load 0.119119 LDB: TIME 5159.32 LOAD: AVG 0.119119 MAX 0.165173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.629 MB LDB: TIME 5159.32 LOAD: AVG 0.119119 MAX 0.165173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.828 MB LDB: TIME 5159.32 LOAD: AVG 0.119119 MAX 0.165173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.828 MB LDB: ============== END OF LOAD BALANCING =============== 5159.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5159.32 PRESSURE: 1981000 200.549 124.466 -18.6113 124.466 20.8503 -18.9197 -18.6116 -18.9196 69.4824 GPRESSURE: 1981000 233.548 137.876 -15.4649 129.447 -27.9894 -27.9694 -34.2042 33.6462 179.153 PRESSAVG: 1981000 11.4634 31.5696 12.46 31.5696 4.90833 32.2755 12.46 32.2755 -5.86876 GPRESSAVG: 1981000 11.4788 31.6441 12.1096 31.9687 4.9561 32.336 12.2746 32.573 -5.94853 TIMING: 1981000 CPU: 5157.59, 0.00258171/step Wall: 5157.59, 0.00258172/step, 5.75077 hours remaining, 211.152344 MB of memory in use. ENERGY: 1981000 573.7474 1795.6797 1748.0110 94.8052 -212337.1694 18345.8721 0.0000 0.0000 34674.4736 -155104.5804 300.7150 -189779.0539 -155001.1759 299.8320 96.9604 128.2372 561231.4172 3.5010 3.4955 PRESSURE: 1982000 -171.106 12.8497 -219.07 12.8508 -277.366 -30.5256 -219.071 -30.5266 -13.0187 GPRESSURE: 1982000 -161.78 -40.2728 -256.808 11.47 -231.477 20.647 -154.788 -124.892 33.228 PRESSAVG: 1982000 -32.9784 -2.09153 -3.05828 -2.09153 15.2608 -8.6242 -3.05831 -8.62414 -4.73571 GPRESSAVG: 1982000 -32.8496 -2.36226 -3.11532 -1.70509 15.4335 -8.78161 -2.91891 -8.96368 -4.81555 TIMING: 1982000 CPU: 5160.15, 0.0025618/step Wall: 5160.15, 0.0025618/step, 5.70569 hours remaining, 211.152344 MB of memory in use. ENERGY: 1982000 634.6767 1777.8345 1736.6111 104.9152 -212127.1070 18226.0992 0.0000 0.0000 34626.1759 -155020.7946 300.2962 -189646.9704 -154925.2238 300.4208 -153.8301 -120.0097 563688.8825 -7.4844 -7.4106 PRESSURE: 1983000 -311.047 -87.5624 11.4659 -87.5617 81.1016 66.893 11.465 66.8945 139.613 GPRESSURE: 1983000 -171.634 -145.974 27.4977 -100.622 59.1508 93.4952 -2.51462 32.6269 127.157 PRESSAVG: 1983000 -16.843 -5.04896 20.6926 -5.04897 0.418241 22.564 20.6926 22.564 3.54974 GPRESSAVG: 1983000 -16.5967 -5.19851 21.0807 -5.14671 0.179454 22.7725 20.8466 22.4673 3.60202 TIMING: 1983000 CPU: 5162.72, 0.00256565/step Wall: 5162.72, 0.00256565/step, 5.71356 hours remaining, 211.152344 MB of memory in use. ENERGY: 1983000 633.3689 1765.6092 1738.7839 98.2622 -212226.2581 18436.0790 0.0000 0.0000 34482.9735 -155071.1815 299.0542 -189554.1549 -154978.8546 299.1607 -30.1110 4.8911 562557.5444 -4.2917 -4.2717 PRESSURE: 1984000 -210.56 62.7899 198.109 62.7881 -118.939 23.4861 198.108 23.4842 -488.409 GPRESSURE: 1984000 -181.688 32.9455 89.1685 64.6534 -70.7127 8.45335 222.977 -0.360721 -456.61 PRESSAVG: 1984000 7.97022 -7.07963 19.1514 -7.07963 0.45811 1.64311 19.1514 1.64312 -10.7413 GPRESSAVG: 1984000 7.59774 -7.14671 18.5963 -7.13435 0.446789 1.07476 19.5614 2.03228 -10.4007 TIMING: 1984000 CPU: 5165.29, 0.00256669/step Wall: 5165.29, 0.00256669/step, 5.71517 hours remaining, 211.152344 MB of memory in use. ENERGY: 1984000 633.2009 1795.6392 1751.0660 88.9651 -211782.3944 17862.1652 0.0000 0.0000 34521.3015 -155130.0565 299.3866 -189651.3580 -155041.6642 299.8436 -272.6358 -236.3367 562764.4468 -0.7710 -0.7854 LDB: ============= START OF LOAD BALANCING ============== 5169.32 LDB: ============== END OF LOAD BALANCING =============== 5169.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5169.32 LDB: ============= START OF LOAD BALANCING ============== 5169.58 LDB: Largest compute 5795 load 0.020506 is 17.2% of average load 0.119123 LDB: Average compute 0.001326 is 1.1% of average load 0.119123 LDB: TIME 5169.58 LOAD: AVG 0.119123 MAX 0.165434 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.668 MB LDB: TIME 5169.58 LOAD: AVG 0.119123 MAX 0.165434 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.672 MB LDB: TIME 5169.58 LOAD: AVG 0.119123 MAX 0.165434 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.672 MB LDB: ============== END OF LOAD BALANCING =============== 5169.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5169.59 PRESSURE: 1985000 27.5712 -2.75875 60.9383 -2.75868 162.547 161.736 60.9388 161.735 -204.612 GPRESSURE: 1985000 97.6178 22.2197 65.3302 64.9245 161.916 186.381 -6.30012 141.707 -187.294 PRESSAVG: 1985000 -9.88636 35.3638 6.40153 35.3638 -10.5173 18.9296 6.40154 18.9296 19.2285 GPRESSAVG: 1985000 -9.76609 35.0806 7.29612 35.6629 -10.4408 19.0818 5.73077 18.7197 18.9394 TIMING: 1985000 CPU: 5167.87, 0.00257895/step Wall: 5167.87, 0.00257895/step, 5.74174 hours remaining, 211.667969 MB of memory in use. ENERGY: 1985000 610.2549 1800.3717 1740.5243 109.8736 -212544.5343 18368.3285 0.0000 0.0000 34584.3666 -155330.8148 299.9336 -189915.1814 -155243.7131 299.7529 -4.8315 24.0802 561503.8423 -0.3917 -0.4225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1985000 WRITING COORDINATES TO DCD FILE MD.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 -144.711 46.1143 80.415 46.1139 -39.7097 -137.857 80.4154 -137.856 -144.901 GPRESSURE: 1986000 -117.837 80.9609 70.7305 10.6113 16.6337 -142.257 80.4937 -154.497 -133.974 PRESSAVG: 1986000 24.0934 6.4128 -26.973 6.41286 -20.8782 -0.0335177 -26.973 -0.0335566 -4.53935 GPRESSAVG: 1986000 23.8721 6.51512 -27.6628 6.20137 -20.7812 -0.356163 -26.4475 0.44327 -4.36429 TIMING: 1986000 CPU: 5170.47, 0.00260478/step Wall: 5170.47, 0.00260478/step, 5.79854 hours remaining, 211.871094 MB of memory in use. ENERGY: 1986000 626.7419 1790.4920 1754.6795 110.2460 -212043.9285 18035.5945 0.0000 0.0000 34378.5568 -155347.6177 298.1487 -189726.1745 -155251.8116 299.1280 -109.7740 -78.3926 561101.8811 -0.4414 -0.4245 PRESSURE: 1987000 -176.636 8.66951 -23.3461 8.66929 -160.192 -105.528 -23.3451 -105.53 -386.878 GPRESSURE: 1987000 -140.905 37.8595 -32.5949 -33.3348 -153.896 -73.6097 23.7041 -125.609 -332.354 PRESSAVG: 1987000 4.10373 -18.7102 -32.108 -18.7102 5.81335 -19.4408 -32.108 -19.4408 -15.7687 GPRESSAVG: 1987000 4.14434 -18.0386 -32.0485 -18.7313 5.71579 -18.6067 -32.3025 -19.6744 -15.5672 TIMING: 1987000 CPU: 5173.03, 0.00256434/step Wall: 5173.03, 0.00256434/step, 5.70779 hours remaining, 211.871094 MB of memory in use. ENERGY: 1987000 614.8158 1811.2443 1737.7198 103.0997 -212125.5638 18056.9013 0.0000 0.0000 34606.2096 -155195.5731 300.1230 -189801.7827 -155100.4395 299.2775 -241.2353 -209.0515 563144.3388 -1.9505 -1.9024 PRESSURE: 1988000 -183.806 47.4846 3.95865 47.4858 -173.496 186.926 3.95812 186.926 -269.494 GPRESSURE: 1988000 -132.375 13.5833 92.9339 85.9721 -156.303 173.772 -25.3871 157.934 -243.893 PRESSAVG: 1988000 13.4736 -32.9824 -22.0204 -32.9824 12.5122 14.0509 -22.0204 14.0509 -16.5214 GPRESSAVG: 1988000 13.8009 -32.7881 -22.1069 -33.7398 12.1503 13.9601 -21.8125 14.4858 -16.5131 TIMING: 1988000 CPU: 5175.59, 0.00255686/step Wall: 5175.59, 0.00255686/step, 5.69043 hours remaining, 211.871094 MB of memory in use. ENERGY: 1988000 616.4663 1737.1643 1715.5373 89.6171 -211780.1937 17990.4750 0.0000 0.0000 34999.7731 -154631.1606 303.5362 -189630.9337 -154542.5136 299.8520 -208.9317 -177.5236 563099.8314 3.1548 3.1460 LDB: ============= START OF LOAD BALANCING ============== 5179.62 LDB: ============== END OF LOAD BALANCING =============== 5179.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5179.63 LDB: ============= START OF LOAD BALANCING ============== 5179.88 LDB: Largest compute 5795 load 0.021887 is 18.4% of average load 0.119076 LDB: Average compute 0.001332 is 1.1% of average load 0.119076 LDB: TIME 5179.89 LOAD: AVG 0.119076 MAX 0.166293 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.012 MB LDB: TIME 5179.89 LOAD: AVG 0.119076 MAX 0.166293 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.012 MB LDB: TIME 5179.89 LOAD: AVG 0.119076 MAX 0.166293 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.012 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5179.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5179.89 PRESSURE: 1989000 13.4954 20.8126 -79.1956 20.8125 -34.8252 -88.3971 -79.1961 -88.3978 -291.009 GPRESSURE: 1989000 -21.557 72.3267 -60.7204 -36.1717 10.9814 -132.727 -136.246 -102.208 -197.162 PRESSAVG: 1989000 1.66385 -0.682216 1.1144 -0.682242 35.5685 -24.0604 1.11436 -24.0604 -30.7902 GPRESSAVG: 1989000 1.35964 -0.881272 1.2497 -0.246247 35.9559 -24.1703 1.04413 -24.3905 -30.5799 TIMING: 1989000 CPU: 5178.16, 0.00257323/step Wall: 5178.16, 0.00257323/step, 5.72614 hours remaining, 209.300781 MB of memory in use. ENERGY: 1989000 602.1860 1768.9358 1724.2661 102.7841 -211978.3841 18088.5541 0.0000 0.0000 34541.4133 -155150.2448 299.5610 -189691.6581 -155060.2551 300.8840 -104.1131 -69.2458 562012.4674 2.1474 2.2452 PRESSURE: 1990000 257.209 104.047 22.5331 104.047 -136.164 -44.0059 22.5333 -44.0057 -58.1001 GPRESSURE: 1990000 277.562 158.427 70.2148 102.968 -111.298 53.4364 59.4127 -102.855 3.11662 PRESSAVG: 1990000 21.2323 8.47332 7.09451 8.4733 21.3457 -27.8984 7.09449 -27.8983 -18.0006 GPRESSAVG: 1990000 21.5198 8.31078 7.08302 8.45333 21.1618 -27.8414 7.11009 -27.9347 -18.3015 TIMING: 1990000 CPU: 5180.73, 0.0025669/step Wall: 5180.73, 0.0025669/step, 5.71134 hours remaining, 209.500000 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: 1990000 610.5857 1784.1440 1725.9263 92.4867 -212213.1337 18390.6508 0.0000 0.0000 34636.6112 -154972.7290 300.3867 -189609.3401 -154886.2276 299.8296 20.9816 56.4602 561989.6639 8.1925 8.1267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1990000 WRITING COORDINATES TO DCD FILE MD.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 -231.9 -6.70803 -125.293 -6.70844 -301.284 63.0561 -125.293 63.0569 34.7901 GPRESSURE: 1991000 -188.483 -29.5704 -157.763 -11.4047 -265.1 88.08 -119.002 25.7291 54.141 PRESSAVG: 1991000 3.73708 -5.06234 4.7024 -5.06232 2.03222 -6.29332 4.70243 -6.29331 -0.642829 GPRESSAVG: 1991000 3.49756 -5.55694 4.7163 -5.03593 2.15955 -6.10015 4.65537 -6.03348 -0.580213 TIMING: 1991000 CPU: 5185.95, 0.00521415/step Wall: 5185.95, 0.00521415/step, 11.6 hours remaining, 209.500000 MB of memory in use. ENERGY: 1991000 595.2952 1741.7041 1742.7300 113.2322 -211973.4338 18048.3390 0.0000 0.0000 34473.8900 -155258.2434 298.9755 -189732.1334 -155160.1207 299.9098 -166.1314 -133.1471 561632.1724 1.7088 1.6923 PRESSURE: 1992000 -101.527 -152.135 76.988 -152.135 -61.0437 -141.839 76.9871 -141.839 -38.2903 GPRESSURE: 1992000 -109.472 -74.0843 79.4672 -245.138 21.3853 -95.8308 36.3801 -160.203 -9.62027 PRESSAVG: 1992000 5.95914 5.88339 -17.9538 5.88341 -3.41471 29.5957 -17.9538 29.5957 8.17805 GPRESSAVG: 1992000 5.62608 6.20368 -17.8434 6.08809 -3.42318 29.7757 -17.7587 29.9076 8.26358 TIMING: 1992000 CPU: 5188.51, 0.00256653/step Wall: 5188.51, 0.00256653/step, 5.70911 hours remaining, 209.500000 MB of memory in use. ENERGY: 1992000 614.0637 1815.6085 1710.4083 83.9078 -212271.7262 18244.3303 0.0000 0.0000 34543.4797 -155259.9278 299.5790 -189803.4075 -155165.3690 299.7640 -66.9537 -32.5688 561557.6552 3.5742 3.4888 LDB: ============= START OF LOAD BALANCING ============== 5192.55 LDB: ============== END OF LOAD BALANCING =============== 5192.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5192.55 LDB: ============= START OF LOAD BALANCING ============== 5192.81 LDB: Largest compute 5795 load 0.021668 is 18.2% of average load 0.119088 LDB: Average compute 0.001329 is 1.1% of average load 0.119088 LDB: TIME 5192.81 LOAD: AVG 0.119088 MAX 0.1654 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 5192.81 LOAD: AVG 0.119088 MAX 0.1654 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 5192.81 LOAD: AVG 0.119088 MAX 0.1654 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5192.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5192.82 PRESSURE: 1993000 220.533 7.78908 110.881 7.78925 -76.7234 -29.5273 110.882 -29.5274 -108.291 GPRESSURE: 1993000 210.289 -40.2131 43.7113 -67.0052 -63.9802 -48.15 161.684 49.0702 -19.0663 PRESSAVG: 1993000 6.56686 4.23026 -5.33389 4.23026 -21.5413 16.3901 -5.3339 16.3902 21.5888 GPRESSAVG: 1993000 6.84974 4.18345 -5.10231 3.74138 -21.7778 16.0597 -5.7887 16.6008 21.5608 TIMING: 1993000 CPU: 5191.09, 0.00257941/step Wall: 5191.09, 0.00257941/step, 5.73703 hours remaining, 212.066406 MB of memory in use. ENERGY: 1993000 599.1328 1712.4487 1742.1942 110.1189 -211998.9598 18212.2262 0.0000 0.0000 34554.5753 -155068.2638 299.6752 -189622.8391 -154984.0232 299.9581 11.8398 42.4141 561867.5761 2.2048 2.2109 PRESSURE: 1994000 12.2688 -104.631 -9.00451 -104.631 -36.0818 -13.1059 -9.00528 -13.1054 56.5091 GPRESSURE: 1994000 45.3535 -58.0878 120.212 -179.996 26.574 -21.9302 -104.749 -25.7392 63.5562 PRESSAVG: 1994000 -25.7209 -15.6065 -20.199 -15.6065 31.7867 -29.9971 -20.199 -29.9971 0.298314 GPRESSAVG: 1994000 -25.8348 -16.0142 -19.9899 -15.3361 32.1365 -29.9587 -20.4511 -30.1666 0.0621207 TIMING: 1994000 CPU: 5193.66, 0.00256605/step Wall: 5193.66, 0.00256605/step, 5.70662 hours remaining, 212.207031 MB of memory in use. ENERGY: 1994000 615.2509 1785.1557 1757.6052 112.9244 -212070.4874 18265.3742 0.0000 0.0000 34461.8508 -155072.3260 298.8710 -189534.1769 -154981.5674 299.4421 10.8987 45.1612 562953.0201 2.1213 2.1213 PRESSURE: 1995000 176.004 -113.847 6.07306 -113.847 -31.608 -146.387 6.07432 -146.388 89.1302 GPRESSURE: 1995000 226.027 -202.013 22.1424 -56.3587 -63.8149 -122.342 -106.53 -143.025 149.693 PRESSAVG: 1995000 -1.03503 6.87985 18.6464 6.87983 -11.5315 -7.72876 18.6464 -7.72876 19.949 GPRESSAVG: 1995000 -0.999818 7.58183 18.018 7.10588 -11.566 -7.60796 18.9093 -7.38124 20.1214 TIMING: 1995000 CPU: 5196.22, 0.00255999/step Wall: 5196.22, 0.00255999/step, 5.69242 hours remaining, 212.207031 MB of memory in use. ENERGY: 1995000 610.9659 1725.5556 1729.1371 104.9111 -212062.9685 18207.4848 0.0000 0.0000 34648.5213 -155036.3928 300.4899 -189684.9141 -154942.9391 300.0303 77.8422 103.9685 560825.3347 2.4608 2.5185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1995000 WRITING COORDINATES TO DCD FILE MD.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 -14.5302 73.2486 81.9563 73.2485 18.8924 108.238 81.957 108.24 -81.4699 GPRESSURE: 1996000 -8.67772 114.381 43.3034 29.3669 42.2745 114.31 79.9026 99.4606 -6.65603 PRESSAVG: 1996000 2.41029 10.7619 3.6364 10.7618 4.89206 -7.05891 3.6364 -7.05891 8.65756 GPRESSAVG: 1996000 2.39215 10.5021 3.62573 10.4053 5.05111 -6.57639 3.94613 -7.52605 8.40289 TIMING: 1996000 CPU: 5198.94, 0.00272114/step Wall: 5198.94, 0.00272114/step, 6.05001 hours remaining, 212.207031 MB of memory in use. ENERGY: 1996000 574.7401 1710.2839 1706.2894 99.7815 -211786.8507 18123.3441 0.0000 0.0000 34432.4544 -155139.9572 298.6161 -189572.4116 -155042.7942 299.2720 -25.7025 8.9803 563066.7100 5.3200 5.2821 LDB: ============= START OF LOAD BALANCING ============== 5202.97 LDB: ============== END OF LOAD BALANCING =============== 5202.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5202.98 LDB: ============= START OF LOAD BALANCING ============== 5203.23 LDB: Largest compute 5795 load 0.022340 is 18.8% of average load 0.119112 LDB: Average compute 0.001332 is 1.1% of average load 0.119112 LDB: TIME 5203.24 LOAD: AVG 0.119112 MAX 0.167685 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.492 MB LDB: TIME 5203.24 LOAD: AVG 0.119112 MAX 0.167685 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: TIME 5203.24 LOAD: AVG 0.119112 MAX 0.167685 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: ============== END OF LOAD BALANCING =============== 5203.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5203.24 PRESSURE: 1997000 -65.3314 -137.641 58.088 -137.642 -55.7145 -85.2405 58.0882 -85.2416 -48.5401 GPRESSURE: 1997000 -94.9857 -155.597 138.601 -171.806 5.56324 -71.9944 -14.0613 -43.55 23.0195 PRESSAVG: 1997000 -0.950209 -4.06846 5.45324 -4.06845 -21.1808 -32.0432 5.45326 -32.0432 17.7791 GPRESSAVG: 1997000 -0.893836 -4.07034 5.82974 -3.62159 -21.397 -32.0788 5.53778 -32.1247 17.7138 TIMING: 1997000 CPU: 5201.51, 0.00257491/step Wall: 5201.51, 0.00257491/step, 5.72416 hours remaining, 212.066406 MB of memory in use. ENERGY: 1997000 588.2874 1783.2474 1725.1913 106.7201 -212198.4257 18049.1126 0.0000 0.0000 34537.8237 -155408.0433 299.5299 -189945.8670 -155314.8239 299.1389 -56.5287 -22.1343 560262.8583 -1.4507 -1.5257 PRESSURE: 1998000 256.764 1.94526 23.1844 1.94585 285.862 53.8775 23.1841 53.8783 41.7128 GPRESSURE: 1998000 256.162 23.1672 1.01551 -15.1601 330.333 10.4712 71.58 98.8319 88.0794 PRESSAVG: 1998000 -25.2705 -43.9797 5.28615 -43.9797 -3.50565 20.4038 5.28614 20.4038 29.6156 GPRESSAVG: 1998000 -25.3985 -44.1856 5.11169 -44.2232 -3.37242 20.352 4.87012 20.5267 29.4769 TIMING: 1998000 CPU: 5204.07, 0.0025563/step Wall: 5204.07, 0.0025563/step, 5.68208 hours remaining, 212.066406 MB of memory in use. ENERGY: 1998000 606.8742 1743.3808 1708.6814 107.0837 -212890.2267 18680.6030 0.0000 0.0000 34427.8831 -155615.7205 298.5765 -190043.6036 -155523.3992 299.1957 194.7796 224.8580 560502.9673 0.2798 0.2353 PRESSURE: 1999000 -343.15 -51.6855 117.776 -51.6848 -154.219 23.4552 117.777 23.4542 -138.902 GPRESSURE: 1999000 -329.088 -174.532 101.414 -20.553 -127.008 -66.1652 172.787 77.5154 -94.3105 PRESSAVG: 1999000 1.72331 6.74183 -0.977423 6.74181 -22.895 -28.3009 -0.977418 -28.3009 10.4741 GPRESSAVG: 1999000 1.78559 6.27899 -0.827923 7.24281 -22.9432 -28.693 -0.555081 -28.208 10.3174 TIMING: 1999000 CPU: 5206.63, 0.00255683/step Wall: 5206.63, 0.00255683/step, 5.68254 hours remaining, 212.066406 MB of memory in use. ENERGY: 1999000 621.0081 1783.2682 1716.6941 104.3909 -212369.9643 18143.3116 0.0000 0.0000 34628.0658 -155373.2255 300.3125 -190001.2913 -155278.4804 298.3556 -212.0902 -183.4688 563712.9696 -3.5659 -3.6134 PRESSURE: 2000000 44.1219 52.5709 58.9773 52.5708 -48.3841 -132.656 58.9778 -132.656 -175.812 GPRESSURE: 2000000 102.35 102.934 119.141 60.128 -30.0228 -157.299 11.8784 -78.3216 -169.221 PRESSAVG: 2000000 -8.26544 21.3021 21.8806 21.3021 -13.2635 -21.2595 21.8806 -21.2596 25.1772 GPRESSAVG: 2000000 -8.11191 22.3645 21.3768 20.6707 -13.3113 -21.0423 21.9995 -21.5874 25.1944 TIMING: 2000000 CPU: 5209.19, 0.00256183/step Wall: 5209.19, 0.00256183/step, 5.69296 hours remaining, 212.066406 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: 2000000 630.0483 1782.8366 1727.6702 92.7749 -211994.6992 18088.7987 0.0000 0.0000 34397.7571 -155274.8134 298.3152 -189672.5705 -155184.9593 298.9283 -60.0247 -32.2979 561561.7431 1.2161 1.2570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000000 WRITING COORDINATES TO DCD FILE MD.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 ============== 5213.24 LDB: ============== END OF LOAD BALANCING =============== 5213.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5213.24 LDB: ============= START OF LOAD BALANCING ============== 5213.5 LDB: Largest compute 5795 load 0.022737 is 19.1% of average load 0.119084 LDB: Average compute 0.001335 is 1.1% of average load 0.119084 LDB: TIME 5213.5 LOAD: AVG 0.119084 MAX 0.166875 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.492 MB LDB: TIME 5213.5 LOAD: AVG 0.119084 MAX 0.166875 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.57 MB LDB: TIME 5213.5 LOAD: AVG 0.119084 MAX 0.166875 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5213.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5213.51 PRESSURE: 2001000 -83.1321 106.972 36.3593 106.972 -105.651 -107.748 36.3599 -107.747 23.6137 GPRESSURE: 2001000 -66.5734 89.686 24.3492 72.6825 -53.5587 -92.1959 94.514 -104.698 43.7693 PRESSAVG: 2001000 -16.8852 -0.799714 -3.96839 -0.799762 21.9863 -1.12359 -3.9684 -1.12355 7.41939 GPRESSAVG: 2001000 -17.0784 -1.20919 -3.74937 -0.674469 22.175 -1.32057 -3.91274 -1.13288 7.50678 TIMING: 2001000 CPU: 5211.77, 0.00258506/step Wall: 5211.77, 0.00258506/step, 5.74386 hours remaining, 212.261719 MB of memory in use. ENERGY: 2001000 570.7540 1775.4469 1744.5134 105.8982 -211901.5268 18072.6479 0.0000 0.0000 34458.0906 -155174.1758 298.8384 -189632.2664 -155083.4428 299.8787 -55.0565 -25.4543 562564.4115 4.1735 4.2011 PRESSURE: 2002000 15.8807 141.302 84.5355 141.302 32.2208 -40.496 84.5337 -40.4956 207.242 GPRESSURE: 2002000 106.609 98.5561 100.599 137.145 6.21769 -85.0614 87.7536 15.0405 232.323 PRESSAVG: 2002000 3.4665 0.629742 -28.9245 0.629727 -25.2353 12.5098 -28.9245 12.5097 21.6259 GPRESSAVG: 2002000 3.42949 0.258875 -29.1172 0.504757 -25.4041 12.4729 -28.9334 12.5254 21.7515 TIMING: 2002000 CPU: 5214.33, 0.00255609/step Wall: 5214.33, 0.00255609/step, 5.67879 hours remaining, 212.261719 MB of memory in use. ENERGY: 2002000 589.0149 1794.0348 1751.2712 113.0325 -211845.5224 18192.1311 0.0000 0.0000 34745.6964 -154660.3415 301.3327 -189406.0379 -154573.0816 300.5007 85.1147 115.0501 562287.7216 -0.0476 -0.0744 PRESSURE: 2003000 151.334 -18.3026 40.7621 -18.3038 -77.8027 -27.2854 40.7627 -27.2847 169.462 GPRESSURE: 2003000 135.104 21.2612 69.6142 29.0102 -28.2164 -126.31 43.0003 -40.4042 236.641 PRESSAVG: 2003000 -11.828 10.9057 10.2156 10.9057 8.85239 -14.2658 10.2156 -14.2658 2.65703 GPRESSAVG: 2003000 -12.1484 11.0357 10.2151 11.1995 9.12595 -13.7992 9.86152 -14.3784 2.48994 TIMING: 2003000 CPU: 5216.88, 0.00255228/step Wall: 5216.88, 0.00255228/step, 5.66962 hours remaining, 212.261719 MB of memory in use. ENERGY: 2003000 595.0711 1735.4955 1707.4113 99.2542 -212124.0262 18253.8365 0.0000 0.0000 34412.2142 -155320.7433 298.4406 -189732.9575 -155232.5298 300.3764 80.9978 114.5098 561375.1843 -0.1062 -0.1775 PRESSURE: 2004000 -151.698 24.7644 -53.0033 24.7654 -28.0355 -18.8956 -53.0028 -18.8951 117.964 GPRESSURE: 2004000 -122.356 13.1598 -68.5293 16.8972 -0.628027 -27.1067 -32.82 5.20123 148.298 PRESSAVG: 2004000 2.0216 -3.91964 0.73853 -3.91969 17.3425 11.2099 0.738543 11.2099 -8.12481 GPRESSAVG: 2004000 2.1792 -3.63579 0.534193 -4.22535 17.0199 10.7054 0.862147 11.0724 -8.26971 TIMING: 2004000 CPU: 5219.44, 0.00255469/step Wall: 5219.44, 0.00255469/step, 5.67424 hours remaining, 212.261719 MB of memory in use. ENERGY: 2004000 599.1492 1705.8671 1736.7163 105.3448 -212524.9650 18250.0043 0.0000 0.0000 34491.0527 -155636.8305 299.1243 -190127.8833 -155550.8198 299.4804 -20.5896 8.4380 562268.0168 3.7464 3.6431 LDB: ============= START OF LOAD BALANCING ============== 5223.47 LDB: ============== END OF LOAD BALANCING =============== 5223.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5223.47 LDB: ============= START OF LOAD BALANCING ============== 5223.73 LDB: Largest compute 5795 load 0.021390 is 18.0% of average load 0.118992 LDB: Average compute 0.001337 is 1.1% of average load 0.118992 LDB: TIME 5223.73 LOAD: AVG 0.118992 MAX 0.165019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.52 MB LDB: TIME 5223.73 LOAD: AVG 0.118992 MAX 0.165019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 5223.73 LOAD: AVG 0.118992 MAX 0.165019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: ============== END OF LOAD BALANCING =============== 5223.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5223.74 WRITING COORDINATES TO DCD FILE MD.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: 2005000 218.325 -89.8927 -109.101 -89.894 -44.761 -131.547 -109.101 -131.545 51.4555 GPRESSURE: 2005000 236.508 -50.8408 -59.6451 -80.9592 -15.8329 -148.811 -56.8681 -102.316 95.9939 PRESSAVG: 2005000 9.34659 5.31145 -23.9657 5.31147 -5.75336 8.02101 -23.9657 8.02106 24.1963 GPRESSAVG: 2005000 9.07516 5.03905 -24.3127 5.59193 -5.56885 8.27683 -23.8935 8.04912 24.086 TIMING: 2005000 CPU: 5222.08, 0.00264543/step Wall: 5222.08, 0.00264543/step, 5.87505 hours remaining, 211.031250 MB of memory in use. ENERGY: 2005000 597.5202 1829.5410 1736.1287 108.6404 -212935.2925 18543.6475 0.0000 0.0000 34549.1769 -155570.6377 299.6284 -190119.8147 -155482.1246 298.9946 75.0066 105.5562 562370.7314 9.2632 9.1974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2005000 PRESSURE: 2006000 76.2712 -16.3368 -32.5895 -16.3356 -130.784 65.589 -32.5899 65.5888 -137.512 GPRESSURE: 2006000 133.723 -1.14946 -20.2518 -123.679 -129.304 -5.15719 12.9878 -60.0102 -91.329 PRESSAVG: 2006000 12.1842 -30.8198 -8.8497 -30.8197 0.871625 -16.3106 -8.84974 -16.3107 0.618035 GPRESSAVG: 2006000 12.2045 -30.2842 -8.18899 -31.1415 0.451829 -16.5289 -8.97465 -16.449 0.889944 TIMING: 2006000 CPU: 5224.65, 0.00256936/step Wall: 5224.65, 0.00256936/step, 5.70541 hours remaining, 211.031250 MB of memory in use. ENERGY: 2006000 592.0123 1754.5987 1757.7857 101.4573 -211929.5725 17991.9330 0.0000 0.0000 34617.5743 -155114.2112 300.2216 -189731.7855 -155019.5125 299.7023 -64.0083 -28.9701 561506.0605 4.5579 4.5154 PRESSURE: 2007000 -26.3761 56.8957 57.8405 56.8958 -247.856 49.4286 57.8415 49.4282 98.056 GPRESSURE: 2007000 -40.7488 103.732 -13.6432 5.23875 -167.391 102.028 76.8634 59.2086 130.452 PRESSAVG: 2007000 -24.9616 0.200672 -8.86733 0.200671 -32.1653 36.2232 -8.8673 36.2233 53.4531 GPRESSAVG: 2007000 -24.949 -0.491173 -9.23559 0.767662 -31.8384 36.4947 -8.80208 36.4456 53.2884 TIMING: 2007000 CPU: 5227.21, 0.00255422/step Wall: 5227.21, 0.00255422/step, 5.67108 hours remaining, 211.031250 MB of memory in use. ENERGY: 2007000 609.6448 1741.9280 1767.2175 102.7989 -211910.4040 18129.7988 0.0000 0.0000 34500.2047 -155058.8112 299.2037 -189559.0159 -154970.8177 299.8709 -58.7253 -25.8958 561789.6740 -1.2246 -1.1663 PRESSURE: 2008000 -11.4981 17.8971 -21.4679 17.8971 55.1893 -0.203078 -21.4677 -0.203809 -214.624 GPRESSURE: 2008000 85.1765 6.39152 3.41603 29.5445 15.8756 -3.00753 -94.6061 49.1068 -163.467 PRESSAVG: 2008000 0.632693 13.8358 -1.71092 13.8358 -12.4055 18.3528 -1.71091 18.3528 10.4312 GPRESSAVG: 2008000 0.67344 13.4509 -0.82719 13.8856 -12.5129 18.3567 -2.1538 17.9765 10.5208 TIMING: 2008000 CPU: 5229.76, 0.00255097/step Wall: 5229.76, 0.00255097/step, 5.66314 hours remaining, 211.031250 MB of memory in use. ENERGY: 2008000 567.2082 1810.6735 1760.1656 113.4826 -212018.8944 18131.4643 0.0000 0.0000 34483.1293 -155152.7709 299.0556 -189635.9002 -155060.6246 299.7929 -56.9777 -20.8049 561543.4793 -0.4472 -0.4396 LDB: ============= START OF LOAD BALANCING ============== 5233.79 LDB: ============== END OF LOAD BALANCING =============== 5233.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5233.79 LDB: ============= START OF LOAD BALANCING ============== 5234.05 LDB: Largest compute 5797 load 0.020778 is 17.4% of average load 0.119073 LDB: Average compute 0.001329 is 1.1% of average load 0.119073 LDB: TIME 5234.05 LOAD: AVG 0.119073 MAX 0.165677 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.031 MB LDB: TIME 5234.05 LOAD: AVG 0.119073 MAX 0.165677 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: TIME 5234.05 LOAD: AVG 0.119073 MAX 0.165677 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5234.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5234.06 PRESSURE: 2009000 -32.3767 125.047 24.0948 125.048 -53.221 238.338 24.0958 238.338 -12.6749 GPRESSURE: 2009000 21.2023 81.4905 -50.229 120.079 -99.7464 275.075 79.0201 269.672 79.5159 PRESSAVG: 2009000 -1.98704 -14.5813 -12.6917 -14.5814 11.3601 12.9385 -12.6917 12.9385 8.7089 GPRESSAVG: 2009000 -2.28141 -14.3584 -13.3846 -14.9088 11.4457 12.959 -12.1582 13.0828 8.78215 TIMING: 2009000 CPU: 5232.34, 0.0025798/step Wall: 5232.34, 0.0025798/step, 5.72643 hours remaining, 212.574219 MB of memory in use. ENERGY: 2009000 583.1116 1817.9142 1752.8487 107.4487 -211844.3341 17952.9540 0.0000 0.0000 34522.9571 -155107.0998 299.4010 -189630.0569 -155014.9882 299.8919 -32.7575 0.3239 559900.4342 6.0273 5.9821 PRESSURE: 2010000 -124.04 -104.857 -40.3853 -104.858 -72.659 202.65 -40.3847 202.65 208.274 GPRESSURE: 2010000 -148.408 -99.3863 -59.0966 -57.8993 17.6973 257.018 8.21145 210.804 233.077 PRESSAVG: 2010000 -24.0366 30.1625 22.3405 30.1625 34.7434 -1.7272 22.3405 -1.72724 -13.7186 GPRESSAVG: 2010000 -23.9386 30.4749 22.3974 30.146 34.6775 -1.89617 22.0592 -1.18908 -13.644 TIMING: 2010000 CPU: 5234.9, 0.0025655/step Wall: 5234.9, 0.0025655/step, 5.69399 hours remaining, 212.777344 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: 2010000 595.0718 1815.7087 1731.0058 103.7371 -211782.3301 18073.5523 0.0000 0.0000 34237.3428 -155225.9116 296.9240 -189463.2544 -155126.2985 299.8394 3.8582 34.1219 560235.3769 -1.0039 -0.9684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2010000 WRITING COORDINATES TO DCD FILE MD.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 114.718 -65.8396 26.6233 -65.8417 104.551 -68.6712 26.6239 -68.6713 43.4373 GPRESSURE: 2011000 146.699 -96.3372 76.6369 -24.878 114.735 -41.2105 -8.37052 -96.7451 91.0221 PRESSAVG: 2011000 13.737 27.8482 9.12682 27.8482 2.70491 -4.65885 9.12684 -4.65886 -9.07056 GPRESSAVG: 2011000 13.8963 27.6731 8.7436 27.9261 2.89675 -4.07772 9.27491 -4.88432 -9.60804 TIMING: 2011000 CPU: 5237.52, 0.0026135/step Wall: 5237.52, 0.0026135/step, 5.79978 hours remaining, 212.906250 MB of memory in use. ENERGY: 2011000 577.0094 1773.9939 1771.6536 99.7698 -212663.4255 18355.1590 0.0000 0.0000 34717.2004 -155368.6395 301.0856 -190085.8399 -155278.2327 298.8491 87.5688 117.4853 562389.7550 2.4571 2.3950 PRESSURE: 2012000 52.7031 0.379322 115.971 0.379557 49.9285 -13.041 115.971 -13.0415 91.6571 GPRESSURE: 2012000 26.5509 -61.2314 148.56 49.6953 90.0963 -41.0798 100.25 30.1551 190.934 PRESSAVG: 2012000 -18.038 23.4487 5.68547 23.4487 -3.04654 -9.82239 5.68547 -9.82235 17.0494 GPRESSAVG: 2012000 -18.5201 23.6823 5.75616 23.3254 -2.92025 -10.0779 5.47005 -9.95884 17.3601 TIMING: 2012000 CPU: 5240.08, 0.00256587/step Wall: 5240.08, 0.00256587/step, 5.69338 hours remaining, 212.906250 MB of memory in use. ENERGY: 2012000 569.4459 1726.7216 1744.5085 97.2738 -212363.7335 18425.3904 0.0000 0.0000 34380.9628 -155419.4305 298.1695 -189800.3934 -155324.7218 298.7878 64.7629 102.5272 562666.1598 -1.3451 -1.3601 LDB: ============= START OF LOAD BALANCING ============== 5244.12 LDB: ============== END OF LOAD BALANCING =============== 5244.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5244.12 LDB: ============= START OF LOAD BALANCING ============== 5244.37 LDB: Largest compute 5795 load 0.020996 is 17.6% of average load 0.119167 LDB: Average compute 0.001326 is 1.1% of average load 0.119167 LDB: TIME 5244.38 LOAD: AVG 0.119167 MAX 0.167293 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.062 MB LDB: TIME 5244.38 LOAD: AVG 0.119167 MAX 0.167293 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: TIME 5244.38 LOAD: AVG 0.119167 MAX 0.167293 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5244.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5244.38 PRESSURE: 2013000 18.698 -209.85 -4.44446 -209.85 -78.5064 55.523 -4.44492 55.5217 90.0342 GPRESSURE: 2013000 38.4572 -285.647 71.684 -161.606 -11.9705 62.4079 -83.0184 101.173 102.961 PRESSAVG: 2013000 -20.7498 -10.1762 35.8023 -10.1762 -6.49654 56.1401 35.8023 56.1401 13.9733 GPRESSAVG: 2013000 -20.5311 -10.5562 35.8333 -10.1306 -6.69645 56.2557 36.1564 56.2837 14.1018 TIMING: 2013000 CPU: 5242.66, 0.00257495/step Wall: 5242.66, 0.00257495/step, 5.71281 hours remaining, 212.003906 MB of memory in use. ENERGY: 2013000 570.9653 1774.3746 1756.0397 99.1816 -212192.8753 18337.6607 0.0000 0.0000 34431.9323 -155222.7212 298.6116 -189654.6535 -155125.3364 298.8356 10.0753 43.1491 562608.9508 -4.4243 -4.3752 PRESSURE: 2014000 96.0012 -133.114 145.276 -133.114 254.737 -78.728 145.276 -78.7283 145.228 GPRESSURE: 2014000 110.727 -158.733 215.099 -205.024 304.346 -88.3671 154.549 -37.8792 173.461 PRESSAVG: 2014000 -21.8206 -22.5913 20.1531 -22.5913 -4.85965 6.51907 20.1531 6.51912 14.5503 GPRESSAVG: 2014000 -21.9014 -21.8712 20.1619 -23.1854 -4.83458 6.69132 19.8802 6.91333 14.6217 TIMING: 2014000 CPU: 5245.22, 0.00255978/step Wall: 5245.22, 0.00255978/step, 5.67845 hours remaining, 212.003906 MB of memory in use. ENERGY: 2014000 584.4740 1744.9763 1749.3015 114.4035 -212451.0366 18494.0846 0.0000 0.0000 34859.5731 -154904.2236 302.3203 -189763.7968 -154809.2879 299.9079 165.3220 196.1780 561650.9134 -4.0433 -4.0381 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2015000 WRITING COORDINATES TO RESTART FILE AT STEP 2015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2015000 -89.6141 -88.6455 -34.9006 -88.6452 172.583 82.5366 -34.9 82.5362 219.728 GPRESSURE: 2015000 23.4534 -81.4587 -83.6886 -157.228 189.409 64.1449 42.4114 110.11 188.2 PRESSAVG: 2015000 -0.816077 18.8612 -32.072 18.8612 15.2367 -0.00529707 -32.072 -0.00526293 -13.7005 GPRESSAVG: 2015000 -0.879954 18.5692 -31.8514 19.0879 15.1168 -0.104556 -31.9924 -0.392016 -13.6108 TIMING: 2015000 CPU: 5247.8, 0.00258075/step Wall: 5247.8, 0.00258075/step, 5.72425 hours remaining, 212.003906 MB of memory in use. ENERGY: 2015000 645.1741 1783.2491 1759.8040 99.5613 -211951.6778 18335.2638 0.0000 0.0000 34763.2690 -154565.3565 301.4851 -189328.6255 -154468.7539 301.1721 100.8990 133.6875 562334.2636 0.2401 0.2087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2015000 PRESSURE: 2016000 -59.2572 168.459 19.1093 168.459 -59.3795 16.6317 19.1092 16.6315 -83.7856 GPRESSURE: 2016000 2.87831 192.472 26.8062 148.523 -33.0324 -29.5024 -24.4134 36.9137 -72.1806 PRESSAVG: 2016000 19.264 0.3486 8.93172 0.348575 7.26217 0.0223053 8.9317 0.0223632 -14.5529 GPRESSAVG: 2016000 19.5442 0.193657 8.53095 1.0652 7.30336 0.00561207 8.96511 0.242243 -14.9131 TIMING: 2016000 CPU: 5250.37, 0.00257176/step Wall: 5250.37, 0.00257176/step, 5.70359 hours remaining, 212.003906 MB of memory in use. ENERGY: 2016000 581.7479 1746.3345 1741.0915 108.4520 -211812.1112 17934.2470 0.0000 0.0000 34432.1526 -155268.0858 298.6135 -189700.2384 -155180.1231 300.7629 -67.4741 -34.1116 561340.7698 3.9911 3.9782 LDB: ============= START OF LOAD BALANCING ============== 5254.4 LDB: ============== END OF LOAD BALANCING =============== 5254.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5254.4 LDB: ============= START OF LOAD BALANCING ============== 5254.66 LDB: Largest compute 5795 load 0.021324 is 17.9% of average load 0.119121 LDB: Average compute 0.001336 is 1.1% of average load 0.119121 LDB: TIME 5254.66 LOAD: AVG 0.119121 MAX 0.164725 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.035 MB LDB: TIME 5254.66 LOAD: AVG 0.119121 MAX 0.164725 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.105 MB LDB: TIME 5254.66 LOAD: AVG 0.119121 MAX 0.164725 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.105 MB LDB: ============== END OF LOAD BALANCING =============== 5254.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5254.67 PRESSURE: 2017000 -164.837 119.45 -12.4166 119.451 -190.73 45.1626 -12.4164 45.1642 -29.2234 GPRESSURE: 2017000 -97.7831 149.389 -81.2373 42.3082 -231.516 56.699 1.40332 -2.436 43.3757 PRESSAVG: 2017000 17.5387 37.6513 -11.832 37.6513 8.1037 16.6759 -11.832 16.6759 4.08956 GPRESSAVG: 2017000 17.4031 37.8487 -11.4715 37.4443 7.98757 16.2817 -11.5205 16.5902 4.3709 TIMING: 2017000 CPU: 5252.94, 0.00257151/step Wall: 5252.94, 0.00257151/step, 5.70232 hours remaining, 211.859375 MB of memory in use. ENERGY: 2017000 629.3507 1760.7402 1743.0301 102.0741 -212231.1733 18211.5861 0.0000 0.0000 34552.6863 -155231.7058 299.6588 -189784.3921 -155134.9489 299.5678 -128.2632 -95.3079 561837.9241 9.9106 9.9205 PRESSURE: 2018000 50.8112 117.446 -77.7259 117.446 -174.579 123.967 -77.7263 123.968 -1.00191 GPRESSURE: 2018000 102.132 146.015 -63.5205 93.1432 -128.549 130.108 -28.784 112.621 3.30556 PRESSAVG: 2018000 0.764034 -3.64456 15.4109 -3.64458 -27.4511 -2.19455 15.4109 -2.19454 26.3312 GPRESSAVG: 2018000 1.08186 -3.78589 15.1263 -3.78301 -27.6117 -1.79081 14.768 -1.72155 26.317 TIMING: 2018000 CPU: 5255.5, 0.00256372/step Wall: 5255.5, 0.00256372/step, 5.68434 hours remaining, 212.062500 MB of memory in use. ENERGY: 2018000 623.7431 1752.6547 1739.3079 98.4180 -212416.9784 18298.6273 0.0000 0.0000 34512.0597 -155392.1678 299.3065 -189904.2275 -155292.6878 299.8265 -41.5899 -7.7040 560801.1054 -0.1186 -0.0710 PRESSURE: 2019000 -213.734 -236.855 -120.589 -236.855 -125.552 -99.1281 -120.589 -99.1283 173.791 GPRESSURE: 2019000 -222.878 -228.669 -18.958 -236.812 -40.8639 -139.895 -156.474 -131.669 205.177 PRESSAVG: 2019000 5.85959 -0.489941 9.33153 -0.48996 -15.6022 28.9599 9.33155 28.9599 -0.53492 GPRESSAVG: 2019000 5.61892 -0.111194 9.39507 -0.532901 -15.5326 28.9636 9.11916 28.5688 -0.53082 TIMING: 2019000 CPU: 5258.06, 0.00255327/step Wall: 5258.06, 0.00255327/step, 5.66047 hours remaining, 212.062500 MB of memory in use. ENERGY: 2019000 613.2568 1772.5088 1737.0874 86.4352 -212426.1750 18281.9763 0.0000 0.0000 34257.3113 -155677.5993 297.0972 -189934.9106 -155588.5914 298.3815 -55.1649 -19.5217 562293.8005 -3.4259 -3.4815 WRITING COORDINATES TO DCD FILE MD.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 209.472 75.3307 120.329 75.3312 57.0166 32.1698 120.329 32.1704 62.5877 GPRESSURE: 2020000 278.24 52.2135 119.901 80.9169 76.4497 93.6332 3.11883 46.6183 80.458 PRESSAVG: 2020000 -3.25459 12.479 -13.9888 12.4791 2.68423 28.8546 -13.9888 28.8545 17.7521 GPRESSAVG: 2020000 -3.15555 12.267 -13.9141 12.8619 2.47024 28.8084 -13.8411 28.9944 17.8119 TIMING: 2020000 CPU: 5260.68, 0.00262637/step Wall: 5260.68, 0.00262637/step, 5.82178 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: 2020000 606.2990 1755.5009 1751.9699 101.5728 -212440.2546 18472.9036 0.0000 0.0000 34259.2535 -155492.7549 297.1140 -189752.0084 -155400.7078 298.6794 109.6921 145.0491 562051.9772 5.7272 5.7088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2020000 LDB: ============= START OF LOAD BALANCING ============== 5264.72 LDB: ============== END OF LOAD BALANCING =============== 5264.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5264.72 LDB: ============= START OF LOAD BALANCING ============== 5264.98 LDB: Largest compute 5797 load 0.020722 is 17.4% of average load 0.119103 LDB: Average compute 0.001324 is 1.1% of average load 0.119103 LDB: TIME 5264.99 LOAD: AVG 0.119103 MAX 0.164934 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.609 MB LDB: TIME 5264.99 LOAD: AVG 0.119103 MAX 0.164934 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.812 MB LDB: TIME 5264.99 LOAD: AVG 0.119103 MAX 0.164934 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5264.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5264.99 PRESSURE: 2021000 -98.4292 49.8203 96.574 49.8207 -341.687 -28.1733 96.5738 -28.171 -63.2936 GPRESSURE: 2021000 -97.012 -84.4331 46.2089 47.0308 -278.955 -66.1989 137.015 -34.2986 -28.3301 PRESSAVG: 2021000 32.4408 37.1935 -8.29148 37.1935 -5.91821 12.9929 -8.29145 12.9929 -13.4243 GPRESSAVG: 2021000 32.4525 37.1648 -7.90849 36.9478 -5.88008 13.3979 -8.43393 12.4907 -13.4831 TIMING: 2021000 CPU: 5263.27, 0.00258547/step Wall: 5263.27, 0.00258547/step, 5.73041 hours remaining, 213.082031 MB of memory in use. ENERGY: 2021000 580.4889 1770.0179 1771.5809 96.8860 -212304.8169 18051.5479 0.0000 0.0000 34406.8200 -155627.4755 298.3938 -190034.2955 -155531.8922 298.5135 -167.8033 -134.7656 563324.2416 4.3661 4.3631 PRESSURE: 2022000 -121.897 -31.7624 116.044 -31.7637 -257.727 -61.2775 116.044 -61.2775 -0.877291 GPRESSURE: 2022000 -90.1514 -66.5475 79.3641 -86.0092 -146.873 -81.3021 142.415 -119.283 -45.6426 PRESSAVG: 2022000 19.6001 -16.2484 -11.5781 -16.2484 -15.4189 8.80145 -11.5782 8.80142 12.2044 GPRESSAVG: 2022000 19.5622 -16.2576 -12.0867 -16.3401 -15.2516 8.38903 -11.1605 8.99602 12.2871 TIMING: 2022000 CPU: 5265.83, 0.00256458/step Wall: 5265.83, 0.00256458/step, 5.68338 hours remaining, 213.281250 MB of memory in use. ENERGY: 2022000 616.3340 1811.4768 1734.9908 104.8113 -212718.3335 18373.3462 0.0000 0.0000 34347.6539 -155729.7207 297.8807 -190077.3745 -155624.1449 298.4472 -126.8339 -94.2225 561859.3119 5.4619 5.5326 PRESSURE: 2023000 211.359 -60.4351 -116.786 -60.4344 160.077 -187.535 -116.787 -187.536 300.258 GPRESSURE: 2023000 268.032 12.0773 -86.0556 -177.795 171.169 -210.632 -86.1595 -89.2181 344.889 PRESSAVG: 2023000 -19.3488 -6.61784 8.31852 -6.61785 8.41215 14.1921 8.31852 14.1922 23.4744 GPRESSAVG: 2023000 -19.2563 -6.74886 8.21326 -6.70677 8.68683 14.3723 8.47628 14.6938 23.343 TIMING: 2023000 CPU: 5268.39, 0.00255924/step Wall: 5268.39, 0.00255924/step, 5.67084 hours remaining, 213.281250 MB of memory in use. ENERGY: 2023000 580.6705 1770.9747 1749.3250 98.2521 -212934.2679 18687.6432 0.0000 0.0000 34220.5904 -155826.8120 296.7787 -190047.4024 -155736.8459 298.4793 223.8980 261.3631 561323.2394 4.1792 4.2579 PRESSURE: 2024000 -138.704 -116.972 -32.8945 -116.973 -429.974 161.735 -32.8945 161.734 -44.4006 GPRESSURE: 2024000 -162.968 -67.8862 -128.278 -90.3537 -375.023 143.581 59.3659 206.041 16.5039 PRESSAVG: 2024000 4.76681 -2.48587 13.1864 -2.48587 -25.2869 30.1498 13.1864 30.1498 -0.203404 GPRESSAVG: 2024000 4.61552 -2.63762 13.2863 -2.45829 -25.5264 30.0095 13.3832 29.8916 -0.0689519 TIMING: 2024000 CPU: 5270.95, 0.00256174/step Wall: 5270.95, 0.00256174/step, 5.67567 hours remaining, 213.281250 MB of memory in use. ENERGY: 2024000 603.7825 1804.5633 1744.4792 94.0463 -211934.0119 17879.6451 0.0000 0.0000 33983.1949 -155824.3005 294.7199 -189807.4954 -155727.7172 297.8300 -204.3595 -173.8291 562895.5862 -6.9078 -6.9933 LDB: ============= START OF LOAD BALANCING ============== 5274.99 LDB: ============== END OF LOAD BALANCING =============== 5274.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5274.99 LDB: ============= START OF LOAD BALANCING ============== 5275.25 LDB: Largest compute 5795 load 0.021188 is 17.8% of average load 0.119186 LDB: Average compute 0.001326 is 1.1% of average load 0.119186 LDB: TIME 5275.25 LOAD: AVG 0.119186 MAX 0.166177 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 5275.25 LOAD: AVG 0.119186 MAX 0.166177 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 5275.25 LOAD: AVG 0.119186 MAX 0.166177 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 5275.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5275.26 PRESSURE: 2025000 -250.967 -96.3627 11.7106 -96.363 -69.9546 -136.768 11.7105 -136.768 52.59 GPRESSURE: 2025000 -186.836 -97.1596 55.6888 -83.3027 -5.21042 -109.708 24.6395 -100.66 33.5297 PRESSAVG: 2025000 -4.94954 -27.8538 8.23061 -27.8537 -0.113554 -7.31474 8.23059 -7.3147 26.2585 GPRESSAVG: 2025000 -4.81913 -28.4331 7.8458 -27.5312 -0.130282 -7.18563 8.01684 -7.39236 26.3776 TIMING: 2025000 CPU: 5273.54, 0.00258343/step Wall: 5273.54, 0.00258343/step, 5.72301 hours remaining, 211.226562 MB of memory in use. ENERGY: 2025000 576.4865 1817.0144 1736.6330 93.4553 -212436.9618 18218.7230 0.0000 0.0000 34405.4776 -155589.1720 298.3821 -189994.6496 -155491.3333 298.3890 -89.4438 -52.8388 561658.2506 7.0651 7.1427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2025000 WRITING COORDINATES TO DCD FILE MD.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 -127.07 -49.306 -13.1398 -49.3073 -145.673 -3.85189 -13.1405 -3.85144 -96.645 GPRESSURE: 2026000 -45.1004 -90.8458 -33.5947 8.51215 -132.989 -78.4838 -41.0105 15.0246 -96.598 PRESSAVG: 2026000 -10.3171 25.9577 12.3559 25.9577 9.85639 -11.3273 12.3559 -11.3273 1.87617 GPRESSAVG: 2026000 -10.424 26.1468 12.7111 25.768 9.78181 -11.4504 12.4282 -11.0378 2.09416 TIMING: 2026000 CPU: 5276.13, 0.00258979/step Wall: 5276.13, 0.00258979/step, 5.73639 hours remaining, 211.351562 MB of memory in use. ENERGY: 2026000 598.8381 1828.4385 1725.3222 101.3898 -212196.8058 18188.4294 0.0000 0.0000 34485.4550 -155268.9329 299.0757 -189754.3879 -155180.4238 299.0542 -123.1292 -91.5625 561760.1038 0.4718 0.4840 PRESSURE: 2027000 -85.0498 -54.1225 29.7441 -54.123 -87.9387 -12.6154 29.7435 -12.6153 35.4938 GPRESSURE: 2027000 -27.1566 3.37727 42.5822 -139.528 -81.8915 -50.0875 -2.11756 -58.7869 82.0288 PRESSAVG: 2027000 -3.84335 -26.7153 -15.0831 -26.7153 7.69429 12.6316 -15.0831 12.6316 17.1098 GPRESSAVG: 2027000 -3.72337 -26.7939 -14.7 -26.5003 7.94735 13.0314 -15.4542 12.6128 16.647 TIMING: 2027000 CPU: 5278.69, 0.0025599/step Wall: 5278.69, 0.0025599/step, 5.66947 hours remaining, 211.351562 MB of memory in use. ENERGY: 2027000 607.1436 1756.1647 1774.0342 104.0899 -212625.1073 18394.5326 0.0000 0.0000 34476.9509 -155512.1914 299.0020 -189989.1423 -155424.5364 299.1277 -45.8316 -9.0064 561653.4072 6.9869 6.9570 PRESSURE: 2028000 -75.3205 130.123 88.4392 130.123 41.9519 -42.2034 88.4394 -42.2031 134.507 GPRESSURE: 2028000 -59.8205 138.718 21.8444 95.1634 115.993 -81.5611 -0.988399 90.1397 140.933 PRESSAVG: 2028000 16.2773 18.1069 -0.061912 18.1069 -1.76037 15.581 -0.0619319 15.5811 7.16862 GPRESSAVG: 2028000 16.3423 18.7279 -0.485546 17.8792 -1.71145 15.2558 0.133818 15.8906 7.05975 TIMING: 2028000 CPU: 5281.25, 0.00255905/step Wall: 5281.25, 0.00255905/step, 5.66688 hours remaining, 211.351562 MB of memory in use. ENERGY: 2028000 608.1818 1774.9101 1734.6651 90.0739 -212383.6513 18220.5892 0.0000 0.0000 34426.1644 -155529.0668 298.5616 -189955.2312 -155441.3018 299.0462 33.7129 65.7019 559343.8288 7.2285 7.2302 LDB: ============= START OF LOAD BALANCING ============== 5285.28 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5285.28 LDB: =============== DONE WITH MIGRATION ================ 5285.28 LDB: ============= START OF LOAD BALANCING ============== 5285.54 LDB: Largest compute 5795 load 0.021661 is 18.2% of average load 0.119103 LDB: Average compute 0.001323 is 1.1% of average load 0.119103 LDB: TIME 5285.54 LOAD: AVG 0.119103 MAX 0.16579 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.16 MB LDB: TIME 5285.54 LOAD: AVG 0.119103 MAX 0.16579 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.363 MB LDB: TIME 5285.54 LOAD: AVG 0.119103 MAX 0.16579 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.363 MB LDB: ============== END OF LOAD BALANCING =============== 5285.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5285.55 PRESSURE: 2029000 -41.3377 49.5513 41.0807 49.5501 59.9811 -236.083 41.0807 -236.082 -392.213 GPRESSURE: 2029000 -40.8369 -110.745 67.6843 161.791 101.493 -305.754 30.528 -233.118 -331.41 PRESSAVG: 2029000 8.00821 -11.8461 17.7099 -11.8461 -28.0087 -6.23853 17.7099 -6.23851 13.5183 GPRESSAVG: 2029000 8.04852 -12.322 17.6793 -11.3659 -27.7641 -6.05493 17.4303 -6.50289 13.761 TIMING: 2029000 CPU: 5283.82, 0.00257132/step Wall: 5283.82, 0.00257132/step, 5.69332 hours remaining, 210.835938 MB of memory in use. ENERGY: 2029000 613.4765 1764.1826 1756.3918 102.7469 -212484.4146 18316.4122 0.0000 0.0000 34523.7733 -155407.4314 299.4081 -189931.2047 -155310.8004 299.0825 -124.5231 -90.2512 562875.0667 -2.1607 -1.9849 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2030000 WRITING COORDINATES TO RESTART FILE AT STEP 2030000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2030000 -4.69996 79.6317 68.4525 79.6329 24.0234 -123.631 68.4515 -123.628 1.85139 GPRESSURE: 2030000 25.2054 14.9726 -1.49104 100.471 61.7552 -74.067 96.4661 -106.096 29.5422 PRESSAVG: 2030000 -17.4738 6.81383 -9.59136 6.81381 13.0811 -21.2553 -9.59136 -21.2553 22.7061 GPRESSAVG: 2030000 -17.439 7.21704 -9.38172 6.49336 13.0762 -20.9104 -9.40198 -21.6907 22.6536 TIMING: 2030000 CPU: 5287.93, 0.00411655/step Wall: 5287.93, 0.00411655/step, 9.11359 hours remaining, 211.035156 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: 2030000 600.0743 1779.8072 1741.4947 89.4243 -212325.4767 18317.8785 0.0000 0.0000 34461.3719 -155335.4260 298.8669 -189796.7978 -155243.8100 298.6462 7.0583 38.8343 562152.0921 6.1045 6.0970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2030000 WRITING VELOCITIES TO RESTART FILE AT STEP 2030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2031000 -153.387 22.3874 164.411 22.3876 -182.62 -87.4965 164.412 -87.4973 104.29 GPRESSURE: 2031000 -131.127 56.6229 192.045 7.26325 -154.489 -106.346 213.145 -117.033 151.914 PRESSAVG: 2031000 9.40519 -10.0703 27.8559 -10.0703 1.85511 8.31691 27.8559 8.3169 -30.7847 GPRESSAVG: 2031000 9.33059 -10.2504 27.3879 -9.67571 1.72644 8.50484 28.1739 8.70486 -30.7032 TIMING: 2031000 CPU: 5290.5, 0.00256702/step Wall: 5290.5, 0.00256702/step, 5.68238 hours remaining, 211.035156 MB of memory in use. ENERGY: 2031000 618.6884 1767.2186 1733.8926 99.0234 -211840.1859 17936.4579 0.0000 0.0000 34210.0069 -155474.8982 296.6869 -189684.9051 -155381.6089 298.9227 -77.2393 -44.5673 560579.3513 -6.5081 -6.5487 PRESSURE: 2032000 49.1552 43.2425 -57.1487 43.2421 -36.0677 69.3057 -57.1487 69.3047 -71.405 GPRESSURE: 2032000 69.3599 62.1546 -161.716 31.7417 -4.54148 242.169 -33.6055 -16.4909 -24.7409 PRESSAVG: 2032000 -11.2746 27.5946 -15.7364 27.5946 20.9467 7.92496 -15.7364 7.92495 -13.9289 GPRESSAVG: 2032000 -10.9354 27.2117 -15.1817 27.3932 20.7185 7.22145 -16.0989 8.27651 -13.863 TIMING: 2032000 CPU: 5293.07, 0.00256358/step Wall: 5293.07, 0.00256358/step, 5.67406 hours remaining, 211.035156 MB of memory in use. ENERGY: 2032000 591.5322 1786.8808 1752.5446 93.9784 -212313.3843 18161.5027 0.0000 0.0000 34381.5197 -155545.4260 298.1744 -189926.9457 -155456.9386 298.6627 -19.4391 13.3592 561661.8390 -1.4189 -1.3600 LDB: ============= START OF LOAD BALANCING ============== 5297.1 LDB: ============== END OF LOAD BALANCING =============== 5297.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5297.1 LDB: ============= START OF LOAD BALANCING ============== 5297.36 LDB: Largest compute 5795 load 0.021101 is 17.7% of average load 0.119095 LDB: Average compute 0.001335 is 1.1% of average load 0.119095 LDB: TIME 5297.36 LOAD: AVG 0.119095 MAX 0.165788 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 5297.36 LOAD: AVG 0.119095 MAX 0.165788 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 5297.36 LOAD: AVG 0.119095 MAX 0.165788 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: ============== END OF LOAD BALANCING =============== 5297.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5297.37 PRESSURE: 2033000 -156.202 -151.801 2.34691 -151.801 -98.2515 -33.4159 2.34637 -33.4167 -121.769 GPRESSURE: 2033000 -106.262 -143.82 85.0994 -131.231 -44.7365 -93.4633 -22.2911 -82.4481 -118.922 PRESSAVG: 2033000 18.7781 0.336506 -17.1583 0.336506 -14.4244 -3.31246 -17.1583 -3.3125 9.48936 GPRESSAVG: 2033000 18.5931 0.706597 -16.7722 0.280984 -14.1539 -3.01515 -17.2917 -3.2459 9.49418 TIMING: 2033000 CPU: 5295.64, 0.00257762/step Wall: 5295.64, 0.00257762/step, 5.70442 hours remaining, 210.011719 MB of memory in use. ENERGY: 2033000 633.6483 1808.5954 1728.8559 95.6059 -212099.2083 18072.8532 0.0000 0.0000 34413.6889 -155345.9607 298.4534 -189759.6496 -155257.7286 298.9453 -125.4076 -89.9735 561741.3016 4.6144 4.6445 PRESSURE: 2034000 256.839 72.8137 -17.171 72.8131 -174.038 78.8175 -17.1693 78.8176 -49.4469 GPRESSURE: 2034000 329.089 128.409 15.9893 74.0334 -163.679 38.3662 -50.2272 64.5953 -23.3252 PRESSAVG: 2034000 4.85736 -8.48418 12.8943 -8.48416 -10.0822 9.29878 12.8943 9.29876 -4.17905 GPRESSAVG: 2034000 4.99029 -8.23113 12.6477 -8.1622 -10.1713 9.24586 13.134 8.83307 -4.18697 TIMING: 2034000 CPU: 5298.2, 0.00255758/step Wall: 5298.2, 0.00255758/step, 5.65936 hours remaining, 210.011719 MB of memory in use. ENERGY: 2034000 602.5795 1768.4932 1723.3183 99.9693 -212354.8699 18220.9358 0.0000 0.0000 34239.9806 -155699.5932 296.9469 -189939.5738 -155602.6932 299.0537 11.1183 47.3617 561568.3257 -3.1346 -3.1227 PRESSURE: 2035000 136.877 -22.4855 124.537 -22.485 -461.901 -26.2369 124.54 -26.236 -272.74 GPRESSURE: 2035000 152.5 -99.7909 51.2907 56.6289 -425.585 -64.874 147.546 60.0654 -232.927 PRESSAVG: 2035000 28.8293 9.24873 16.5011 9.2487 -6.34778 -12.5896 16.5011 -12.5896 -32.2596 GPRESSAVG: 2035000 28.7572 9.09115 16.1802 9.21883 -6.05582 -13.1053 16.6299 -12.337 -32.1812 TIMING: 2035000 CPU: 5300.76, 0.00255505/step Wall: 5300.76, 0.00255505/step, 5.65304 hours remaining, 210.011719 MB of memory in use. ENERGY: 2035000 642.5024 1769.8103 1751.5395 100.4326 -212158.7672 18167.0500 0.0000 0.0000 34507.3006 -155220.1318 299.2652 -189727.4324 -155127.8392 297.9040 -199.2546 -168.6708 562695.8636 -3.2593 -3.1599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2035000 WRITING COORDINATES TO DCD FILE MD.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 215.771 -37.1289 156.505 -37.1278 -56.5883 -6.11782 156.505 -6.11669 197.842 GPRESSURE: 2036000 208.606 14.1168 263.963 2.95968 18.033 -50.1232 79.533 -67.7562 235.71 PRESSAVG: 2036000 8.30475 18.402 1.69312 18.402 37.3834 -14.6927 1.69312 -14.6927 -39.2108 GPRESSAVG: 2036000 8.4847 18.6838 1.49104 18.276 37.0915 -14.38 1.66057 -14.5745 -39.1694 TIMING: 2036000 CPU: 5303.37, 0.00261637/step Wall: 5303.37, 0.00261637/step, 5.78799 hours remaining, 210.140625 MB of memory in use. ENERGY: 2036000 593.8337 1759.5917 1749.8318 103.9647 -212510.8598 18373.3125 0.0000 0.0000 34506.2995 -155424.0260 299.2565 -189930.3254 -155331.0479 299.2035 119.0083 154.1163 560349.9780 2.1591 2.1356 LDB: ============= START OF LOAD BALANCING ============== 5307.41 LDB: ============== END OF LOAD BALANCING =============== 5307.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5307.41 LDB: ============= START OF LOAD BALANCING ============== 5307.67 LDB: Largest compute 5795 load 0.022318 is 18.7% of average load 0.119049 LDB: Average compute 0.001336 is 1.1% of average load 0.119049 LDB: TIME 5307.67 LOAD: AVG 0.119049 MAX 0.167494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.805 MB LDB: TIME 5307.67 LOAD: AVG 0.119049 MAX 0.167494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.008 MB LDB: TIME 5307.67 LOAD: AVG 0.119049 MAX 0.167494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5307.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5307.68 PRESSURE: 2037000 -248.845 -36.1775 11.3309 -36.1782 -56.1143 -84.1473 11.3308 -84.1474 -64.7907 GPRESSURE: 2037000 -197.536 -79.2542 83.0574 -13.7011 -87.3918 -92.4324 -43.414 -131.946 -0.804649 PRESSAVG: 2037000 -30.6754 15.0635 -3.0073 15.0635 -0.00884799 -8.23551 -3.0073 -8.23547 20.2059 GPRESSAVG: 2037000 -30.773 15.2016 -2.36102 14.9442 0.139165 -8.00788 -3.12527 -8.09288 20.1422 TIMING: 2037000 CPU: 5305.95, 0.00257738/step Wall: 5305.95, 0.00257738/step, 5.70103 hours remaining, 210.722656 MB of memory in use. ENERGY: 2037000 593.3249 1755.5138 1743.2436 91.1756 -212310.2986 18060.9123 0.0000 0.0000 34468.9584 -155597.1700 298.9327 -190066.1283 -155509.2089 298.8348 -123.2499 -95.2441 561665.1701 -3.4928 -3.4972 PRESSURE: 2038000 242.441 -130.15 -220.478 -130.15 111.29 -7.68461 -220.479 -7.68343 -14.6889 GPRESSURE: 2038000 280.604 -210.458 -239.193 -65.952 125.744 -82.7252 -95.9235 32.1652 41.1482 PRESSAVG: 2038000 -25.6648 -0.284385 -15.6932 -0.284369 24.3727 5.70589 -15.6932 5.70591 18.1481 GPRESSAVG: 2038000 -25.3205 -0.248824 -16.1416 -0.533843 24.2117 5.44244 -15.5312 5.77686 18.0849 TIMING: 2038000 CPU: 5308.51, 0.00256326/step Wall: 5308.51, 0.00256326/step, 5.66908 hours remaining, 210.722656 MB of memory in use. ENERGY: 2038000 600.6792 1758.8652 1739.3389 96.2819 -212987.5369 18475.1668 0.0000 0.0000 34526.2993 -155790.9056 299.4300 -190317.2049 -155705.3651 298.5985 113.0140 149.1655 561532.7426 5.6187 5.6587 PRESSURE: 2039000 66.3675 -11.7812 89.2492 -11.7802 48.0889 -37.1225 89.2484 -37.1226 -134.279 GPRESSURE: 2039000 140.924 57.6849 112.672 31.6573 73.0156 -42.6808 0.022207 -46.0719 -127.855 PRESSAVG: 2039000 -43.0577 12.9944 -5.90527 12.9944 34.1392 0.71477 -5.90525 0.71482 -9.10752 GPRESSAVG: 2039000 -43.4583 13.1392 -6.22421 13.3141 34.3517 0.736404 -6.23273 0.818534 -9.04885 TIMING: 2039000 CPU: 5311.07, 0.00255946/step Wall: 5311.07, 0.00255946/step, 5.65995 hours remaining, 210.722656 MB of memory in use. ENERGY: 2039000 578.9463 1778.3060 1733.5421 106.0676 -212447.8942 18352.8423 0.0000 0.0000 34572.8737 -155325.3161 299.8339 -189898.1899 -155234.0209 298.7746 -6.6076 28.6947 562216.7892 -6.0087 -6.0518 PRESSURE: 2040000 18.1234 -20.8616 106.59 -20.8602 101.629 -84.8346 106.591 -84.8345 0.818009 GPRESSURE: 2040000 32.856 -58.421 134.063 -1.99888 89.9675 -66.7033 110.782 -61.4973 91.8202 PRESSAVG: 2040000 -35.1563 -21.2798 -16.5023 -21.2798 14.7402 -26.7436 -16.5023 -26.7436 34.9007 GPRESSAVG: 2040000 -35.257 -21.4844 -16.0397 -21.5195 14.8946 -26.5114 -16.3223 -27.0954 34.7594 TIMING: 2040000 CPU: 5313.64, 0.0025634/step Wall: 5313.64, 0.0025634/step, 5.66797 hours remaining, 210.722656 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: 2040000 589.0643 1781.4175 1705.3227 112.5209 -212534.1717 18382.7974 0.0000 0.0000 34566.3056 -155396.7435 299.7769 -189963.0490 -155298.0522 299.0299 40.1902 71.5479 561292.3742 4.8282 4.7990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2040000 WRITING COORDINATES TO DCD FILE MD.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 ============== 5317.72 LDB: ============== END OF LOAD BALANCING =============== 5317.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5317.72 LDB: ============= START OF LOAD BALANCING ============== 5317.98 LDB: Largest compute 5795 load 0.022053 is 18.5% of average load 0.118964 LDB: Average compute 0.001341 is 1.1% of average load 0.118964 LDB: TIME 5317.98 LOAD: AVG 0.118964 MAX 0.167697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.266 MB LDB: TIME 5317.98 LOAD: AVG 0.118964 MAX 0.167697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.336 MB LDB: TIME 5317.98 LOAD: AVG 0.118964 MAX 0.167697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5317.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5317.99 PRESSURE: 2041000 -62.6702 -127.176 24.8846 -127.177 154.726 28.3969 24.8861 28.3962 -11.4673 GPRESSURE: 2041000 -103.318 -182.292 5.44735 -166.435 275.021 -10.8547 81.8268 5.56315 9.28268 PRESSAVG: 2041000 16.3082 5.14838 -19.0545 5.14838 -5.45655 -11.4985 -19.0545 -11.4985 14.8394 GPRESSAVG: 2041000 16.711 4.86091 -18.5482 5.51683 -5.66222 -11.6019 -19.1784 -11.6869 14.7285 TIMING: 2041000 CPU: 5316.26, 0.00262748/step Wall: 5316.26, 0.00262748/step, 5.80892 hours remaining, 211.492188 MB of memory in use. ENERGY: 2041000 576.8267 1836.3462 1722.2809 114.4244 -212303.4911 18324.9517 0.0000 0.0000 34591.8547 -155136.8065 299.9985 -189728.6612 -155041.8405 299.6431 26.8628 60.3285 560777.3754 8.5637 8.5924 PRESSURE: 2042000 251.259 16.0145 -52.6243 16.0155 -163.568 -4.53498 -52.6248 -4.53588 -57.1032 GPRESSURE: 2042000 293.918 13.0983 -100.133 71.712 -104.228 121.846 5.34727 -42.3862 -57.8451 PRESSAVG: 2042000 -3.95756 2.02511 12.3899 2.02509 -26.8979 6.51225 12.3899 6.51225 29.9292 GPRESSAVG: 2042000 -3.77063 1.92578 11.9194 2.26073 -26.9161 6.45335 12.4595 6.57189 29.7744 TIMING: 2042000 CPU: 5318.83, 0.00256532/step Wall: 5318.83, 0.00256532/step, 5.67079 hours remaining, 211.562500 MB of memory in use. ENERGY: 2042000 582.1890 1784.0127 1724.0107 107.9679 -212568.2891 18357.4287 0.0000 0.0000 34485.3343 -155527.3459 299.0747 -190012.6802 -155435.4874 299.6496 10.1958 43.9484 561750.0480 -0.3088 -0.3041 PRESSURE: 2043000 79.362 -37.967 -129.467 -37.9675 -60.1651 127.091 -129.468 127.091 140.516 GPRESSURE: 2043000 80.9504 -30.2528 -94.1406 26.0003 21.6658 126.245 -189.865 50.8539 160.733 PRESSAVG: 2043000 11.135 2.90346 5.53057 2.90349 2.01507 -1.41963 5.53053 -1.41961 -13.072 GPRESSAVG: 2043000 10.9888 3.03866 5.79856 3.02331 2.12987 -1.49357 5.32603 -1.35808 -13.17 TIMING: 2043000 CPU: 5321.39, 0.00255768/step Wall: 5321.39, 0.00255768/step, 5.65318 hours remaining, 211.562500 MB of memory in use. ENERGY: 2043000 619.3158 1839.8615 1725.9548 98.3650 -213046.6533 18673.4527 0.0000 0.0000 34573.0349 -155516.6687 299.8353 -190089.7036 -155419.8127 298.8994 53.2376 87.7830 562869.0607 0.0260 -0.0171 PRESSURE: 2044000 1.09251 -9.18389 -6.15393 -9.1834 69.6335 55.7456 -6.15439 55.7452 43.9597 GPRESSURE: 2044000 25.7774 24.2285 16.7237 86.8377 119.64 67.1969 -9.63568 -40.711 62.831 PRESSAVG: 2044000 20.8074 24.1444 -4.97959 24.1444 -5.14303 -6.93282 -4.97959 -6.93292 -13.5868 GPRESSAVG: 2044000 21.0889 24.1079 -5.07054 23.9696 -5.54915 -7.06403 -4.69445 -6.84857 -13.4731 TIMING: 2044000 CPU: 5323.95, 0.00256527/step Wall: 5323.95, 0.00256527/step, 5.66925 hours remaining, 211.562500 MB of memory in use. ENERGY: 2044000 632.1212 1835.1862 1732.7504 95.0858 -212620.0497 18431.2873 0.0000 0.0000 34304.9958 -155588.6229 297.5107 -189893.6187 -155494.5898 298.7744 38.2286 69.4161 561429.2155 0.6925 0.6889 LDB: ============= START OF LOAD BALANCING ============== 5327.99 LDB: ============== END OF LOAD BALANCING =============== 5327.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5327.99 LDB: ============= START OF LOAD BALANCING ============== 5328.25 LDB: Largest compute 5795 load 0.022836 is 19.2% of average load 0.119052 LDB: Average compute 0.001338 is 1.1% of average load 0.119052 LDB: TIME 5328.25 LOAD: AVG 0.119052 MAX 0.167091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.008 MB LDB: TIME 5328.25 LOAD: AVG 0.119052 MAX 0.167091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: TIME 5328.25 LOAD: AVG 0.119052 MAX 0.167091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5328.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5328.26 WRITING COORDINATES TO DCD FILE MD.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: 2045000 -25.7459 -80.6899 -323.933 -80.6901 -275.885 -105.707 -323.934 -105.708 -40.7618 GPRESSURE: 2045000 21.166 -105.906 -270.195 -95.285 -239.468 -87.6689 -259.486 -53.7216 -21.7358 PRESSAVG: 2045000 -1.04539 -4.18555 9.78145 -4.18555 17.8449 17.7147 9.78146 17.7147 -17.243 GPRESSAVG: 2045000 -1.37155 -4.05329 10.0588 -4.81344 17.7968 17.744 10.0969 18.2768 -17.1299 TIMING: 2045000 CPU: 5326.56, 0.00260605/step Wall: 5326.56, 0.00260605/step, 5.75865 hours remaining, 212.644531 MB of memory in use. ENERGY: 2045000 623.8103 1793.0428 1723.0649 101.3649 -212205.8519 18116.3798 0.0000 0.0000 34314.2724 -155533.9169 297.5912 -189848.1893 -155442.5491 298.4613 -114.1310 -80.0126 561348.2600 -0.1478 -0.2349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2045000 PRESSURE: 2046000 -136.537 -20.7822 -19.219 -20.7823 -58.0192 -70.6382 -19.2183 -70.6387 5.05635 GPRESSURE: 2046000 -89.7185 30.6727 17.7435 -45.2486 -29.5934 -25.5765 -3.45453 -56.0072 35.2896 PRESSAVG: 2046000 12.948 7.88505 -16.9331 7.88507 -15.3956 10.6742 -16.9332 10.6743 3.24696 GPRESSAVG: 2046000 13.2534 7.7836 -17.1643 8.21323 -15.4867 11.1804 -17.1063 9.94719 2.92017 TIMING: 2046000 CPU: 5329.12, 0.00256065/step Wall: 5329.12, 0.00256065/step, 5.65762 hours remaining, 212.644531 MB of memory in use. ENERGY: 2046000 581.0435 1801.9491 1750.4790 99.6187 -212674.2638 18259.9798 0.0000 0.0000 34578.4771 -155602.7165 299.8825 -190181.1937 -155503.8571 298.5677 -63.1666 -28.0075 560568.0995 0.2664 0.2290 PRESSURE: 2047000 -35.8405 -132.363 6.49352 -132.364 -69.2314 69.7508 6.49248 69.7497 -20.6328 GPRESSURE: 2047000 -7.35469 -160.014 30.6919 -138.426 -4.6791 -23.3097 -64.4985 110.323 -9.84305 PRESSAVG: 2047000 23.972 3.32732 -19.6474 3.32728 -10.9767 -0.0745111 -19.6474 -0.0745103 -22.7291 GPRESSAVG: 2047000 23.7177 3.12606 -19.7957 3.54723 -10.7439 -0.393282 -19.6718 0.382996 -22.717 TIMING: 2047000 CPU: 5331.67, 0.00255047/step Wall: 5331.67, 0.00255047/step, 5.63442 hours remaining, 212.644531 MB of memory in use. ENERGY: 2047000 591.9896 1740.8334 1726.1843 99.4771 -212656.5830 18238.1868 0.0000 0.0000 34685.5777 -155574.3342 300.8113 -190259.9119 -155476.9458 298.4313 -41.9016 -7.2923 559966.8014 -3.2446 -3.2477 PRESSURE: 2048000 -296.15 39.5182 13.0215 39.5201 -270.314 19.4687 13.0201 19.4685 -88.9437 GPRESSURE: 2048000 -281.095 -14.0443 48.9563 21.3716 -295.828 44.1711 1.34135 103.356 26.34 PRESSAVG: 2048000 -25.3639 -18.7051 -6.99878 -18.7051 5.01896 -4.996 -6.99882 -4.99602 27.6999 GPRESSAVG: 2048000 -25.1834 -18.3216 -7.0014 -18.8036 5.22208 -4.92742 -7.16169 -4.76127 27.2654 TIMING: 2048000 CPU: 5334.22, 0.0025553/step Wall: 5334.22, 0.0025553/step, 5.64437 hours remaining, 212.644531 MB of memory in use. ENERGY: 2048000 570.1183 1780.5294 1729.3799 108.0591 -211754.0212 17847.9401 0.0000 0.0000 34594.2785 -155123.7160 300.0195 -189717.9945 -155022.6626 299.8733 -218.4692 -183.5278 562240.1780 2.4517 2.4347 LDB: ============= START OF LOAD BALANCING ============== 5338.26 LDB: ============== END OF LOAD BALANCING =============== 5338.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5338.26 LDB: ============= START OF LOAD BALANCING ============== 5338.52 LDB: Largest compute 5795 load 0.022612 is 19.0% of average load 0.119053 LDB: Average compute 0.001336 is 1.1% of average load 0.119053 LDB: TIME 5338.52 LOAD: AVG 0.119053 MAX 0.166065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.871 MB LDB: TIME 5338.52 LOAD: AVG 0.119053 MAX 0.166065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: TIME 5338.52 LOAD: AVG 0.119053 MAX 0.166065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5338.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5338.53 PRESSURE: 2049000 -2.17301 -6.85414 84.8495 -6.85362 -330.31 -27.9113 84.849 -27.9104 210.857 GPRESSURE: 2049000 -5.08842 -32.0052 47.0632 -0.624679 -256.854 -69.6475 98.3193 25.0967 237.381 PRESSAVG: 2049000 -28.7864 18.3943 -1.67209 18.3942 1.46761 1.19081 -1.67208 1.19081 36.0065 GPRESSAVG: 2049000 -29.0538 18.6372 -1.57503 18.5119 1.18968 1.22417 -1.50495 0.676444 36.3892 TIMING: 2049000 CPU: 5336.8, 0.00258048/step Wall: 5336.8, 0.00258048/step, 5.69929 hours remaining, 211.808594 MB of memory in use. ENERGY: 2049000 615.8285 1782.5067 1724.8573 98.3841 -211930.8231 18147.5962 0.0000 0.0000 34613.3718 -154948.2785 300.1851 -189561.6504 -154849.9465 301.0801 -40.5418 -8.1869 563395.9616 2.8959 2.8417 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2050000 WRITING COORDINATES TO RESTART FILE AT STEP 2050000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2050000 298.3 -143.621 -73.0398 -143.622 188.358 -45.2467 -73.0387 -45.2467 247.364 GPRESSURE: 2050000 327.088 -126.426 -8.15041 -168.462 201.326 -134.664 -125.152 67.1895 304.232 PRESSAVG: 2050000 -2.64654 15.2626 9.04496 15.2627 -5.73981 -18.4508 9.04497 -18.4508 -1.45469 GPRESSAVG: 2050000 -2.78528 14.7564 9.30773 15.4834 -5.43046 -18.3205 8.76903 -18.1788 -1.39299 TIMING: 2050000 CPU: 5339.43, 0.00262835/step Wall: 5339.43, 0.00262835/step, 5.80427 hours remaining, 212.007812 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: 2050000 583.4632 1778.1525 1736.7109 97.9998 -212796.6713 18828.2916 0.0000 0.0000 34481.8267 -155290.2266 299.0443 -189772.0533 -155199.0783 299.5002 244.6742 277.5488 560800.7038 -3.2803 -3.2029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2050000 WRITING VELOCITIES TO RESTART FILE AT STEP 2050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2051000 88.5175 -142.02 -14.4085 -142.02 -9.64463 -116.173 -14.409 -116.173 63.6557 GPRESSURE: 2051000 112.943 -90.7594 -78.7941 -192.107 52.9674 -109.499 8.97809 -47.3871 79.8561 PRESSAVG: 2051000 -13.5533 -28.6877 -0.146054 -28.6878 -5.85021 -13.4112 -0.146065 -13.4112 9.44081 GPRESSAVG: 2051000 -13.4051 -28.446 -0.408789 -29.1829 -5.72623 -13.531 0.390126 -13.3403 9.20461 TIMING: 2051000 CPU: 5342, 0.00256458/step Wall: 5342, 0.00256459/step, 5.66275 hours remaining, 212.007812 MB of memory in use. ENERGY: 2051000 585.6939 1844.5329 1727.6077 91.7760 -212420.2271 18395.6210 0.0000 0.0000 34245.8117 -155529.1839 296.9974 -189774.9956 -155429.8519 298.8256 47.5095 81.9222 562188.0610 -3.3209 -3.3089 PRESSURE: 2052000 -8.53153 38.584 77.2645 38.5839 -61.9549 -69.6639 77.2643 -69.6652 -32.6354 GPRESSURE: 2052000 6.41921 35.5612 70.0631 55.6455 28.8696 -84.2362 16.1502 -104.576 -36.585 PRESSAVG: 2052000 2.21797 5.18164 -17.3913 5.18165 -3.18575 -30.113 -17.3913 -30.113 5.70744 GPRESSAVG: 2052000 2.29218 5.13892 -17.4881 5.65437 -2.96797 -29.8483 -17.5735 -30.1681 5.56236 TIMING: 2052000 CPU: 5344.56, 0.00255835/step Wall: 5344.56, 0.00255835/step, 5.64826 hours remaining, 212.007812 MB of memory in use. ENERGY: 2052000 650.4138 1732.9308 1761.0096 106.0702 -212680.6192 18365.8387 0.0000 0.0000 34416.0184 -155648.3378 298.4736 -190064.3561 -155565.3392 298.3157 -34.3739 -0.4321 561697.3514 1.5799 1.6289 LDB: ============= START OF LOAD BALANCING ============== 5348.59 LDB: ============== END OF LOAD BALANCING =============== 5348.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5348.59 LDB: ============= START OF LOAD BALANCING ============== 5348.84 LDB: Largest compute 5795 load 0.022752 is 19.1% of average load 0.119023 LDB: Average compute 0.001330 is 1.1% of average load 0.119023 LDB: TIME 5348.85 LOAD: AVG 0.119023 MAX 0.162594 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.98 MB LDB: TIME 5348.85 LOAD: AVG 0.119023 MAX 0.162594 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.18 MB LDB: TIME 5348.85 LOAD: AVG 0.119023 MAX 0.162594 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.18 MB LDB: ============== END OF LOAD BALANCING =============== 5348.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5348.86 PRESSURE: 2053000 -185.202 259.315 -58.6061 259.316 13.5042 -70.2133 -58.6056 -70.212 -140.298 GPRESSURE: 2053000 -125.202 187.84 -27.0829 288.378 34.968 -130.002 -72.1889 44.0612 -138.808 PRESSAVG: 2053000 -19.1733 31.7092 21.7588 31.7093 2.68482 4.22567 21.7588 4.22567 15.2673 GPRESSAVG: 2053000 -18.9841 31.9444 21.7376 31.2508 2.61725 3.61052 21.4988 4.18061 15.2973 TIMING: 2053000 CPU: 5347.12, 0.00256853/step Wall: 5347.12, 0.00256853/step, 5.67003 hours remaining, 211.289062 MB of memory in use. ENERGY: 2053000 604.3101 1772.8389 1732.1136 102.8201 -212363.5878 18128.9087 0.0000 0.0000 34413.8141 -155608.7822 298.4544 -190022.5963 -155516.5516 298.3181 -103.9983 -76.3473 560460.4667 -0.4071 -0.3565 PRESSURE: 2054000 -185.138 174.423 -192.799 174.423 -143.675 -113.646 -192.8 -113.648 -40.8641 GPRESSURE: 2054000 -129.081 208.536 -144.107 184.627 -133.715 -186.046 -155.61 -91.057 -10.4391 PRESSAVG: 2054000 -21.3751 8.04273 -0.246727 8.04275 3.54516 -28.0945 -0.246746 -28.0945 23.7943 GPRESSAVG: 2054000 -21.3155 7.9197 0.219292 8.33782 3.49339 -28.178 0.193003 -28.2564 23.7026 TIMING: 2054000 CPU: 5349.68, 0.00255973/step Wall: 5349.68, 0.00255973/step, 5.64989 hours remaining, 211.488281 MB of memory in use. ENERGY: 2054000 634.4782 1782.4779 1761.5690 116.4900 -212192.8834 17988.2895 0.0000 0.0000 34515.8858 -155393.6931 299.3397 -189909.5788 -155297.3203 298.7198 -123.2257 -91.0782 560821.7754 1.9881 1.9602 WRITING VELOCITIES TO RESTART FILE AT STEP 2055000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2055000 WRITING COORDINATES TO RESTART FILE AT STEP 2055000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2055000 62.1008 -35.8922 51.0391 -35.8912 -56.4734 -86.2035 51.0384 -86.2039 -82.4862 GPRESSURE: 2055000 63.3606 6.73648 13.1886 -56.6991 1.81001 -94.809 89.2264 -74.337 -41.2534 PRESSAVG: 2055000 -35.014 3.36557 5.10255 3.36556 -17.6774 -22.9965 5.10257 -22.9965 46.7132 GPRESSAVG: 2055000 -35.3413 3.26548 4.30059 2.91816 -17.6199 -22.3236 5.16881 -23.2274 47.088 TIMING: 2055000 CPU: 5352.28, 0.00259237/step Wall: 5352.28, 0.00259237/step, 5.72122 hours remaining, 211.488281 MB of memory in use. ENERGY: 2055000 633.1944 1820.1828 1741.4759 114.5593 -212297.0250 18317.5696 0.0000 0.0000 34342.7801 -155327.2629 297.8384 -189670.0430 -155231.4618 299.1153 -25.6196 7.9724 563485.4366 -1.9927 -1.9578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2055000 PRESSURE: 2056000 -422.845 -60.0797 68.6957 -60.0786 -105.15 -66.6116 68.6975 -66.6124 -180.173 GPRESSURE: 2056000 -400.587 -103.138 159.605 -52.5497 -115.651 -38.2228 34.9913 -97.8935 -98.062 PRESSAVG: 2056000 -13.6028 24.6699 -10.014 24.6699 17.7754 6.7973 -10.014 6.79731 -9.94665 GPRESSAVG: 2056000 -13.2426 24.7674 -9.95631 24.6141 17.4875 6.58736 -10.3397 7.19171 -9.9682 TIMING: 2056000 CPU: 5354.83, 0.00255461/step Wall: 5354.83, 0.00255461/step, 5.63718 hours remaining, 211.488281 MB of memory in use. ENERGY: 2056000 639.3848 1786.3208 1746.2651 102.2709 -211763.9749 17943.9748 0.0000 0.0000 34494.5883 -155051.1703 299.1550 -189545.7585 -154956.6011 299.7811 -236.0561 -204.7667 562279.3335 -1.9247 -1.9078 LDB: ============= START OF LOAD BALANCING ============== 5358.87 LDB: ============== END OF LOAD BALANCING =============== 5358.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5358.87 LDB: ============= START OF LOAD BALANCING ============== 5359.13 LDB: Largest compute 5794 load 0.021250 is 17.9% of average load 0.118982 LDB: Average compute 0.001337 is 1.1% of average load 0.118982 LDB: TIME 5359.13 LOAD: AVG 0.118982 MAX 0.161138 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.801 MB LDB: TIME 5359.13 LOAD: AVG 0.118982 MAX 0.161138 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.801 MB LDB: TIME 5359.13 LOAD: AVG 0.118982 MAX 0.161138 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.801 MB LDB: ============== END OF LOAD BALANCING =============== 5359.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5359.14 PRESSURE: 2057000 11.9023 12.6177 -116.089 12.6177 69.7813 -27.0904 -116.089 -27.0895 -111.003 GPRESSURE: 2057000 15.7228 127.503 -112.212 52.5643 115.509 -55.5629 -106.082 31.7221 -63.5716 PRESSAVG: 2057000 -0.673246 26.2938 -25.9876 26.2937 12.9556 -11.3311 -25.9876 -11.3311 -20.5845 GPRESSAVG: 2057000 -0.922542 26.451 -25.7209 26.8593 12.8941 -11.7025 -25.9281 -10.9484 -20.3574 TIMING: 2057000 CPU: 5357.41, 0.00257535/step Wall: 5357.41, 0.00257535/step, 5.68223 hours remaining, 210.320312 MB of memory in use. ENERGY: 2057000 607.1752 1776.5251 1743.2114 102.0243 -211880.6577 18158.4960 0.0000 0.0000 34596.4820 -154896.7437 300.0386 -189493.2257 -154809.9870 299.8190 -9.7731 22.5536 560418.2852 -2.7674 -2.7953 PRESSURE: 2058000 171.475 -45.3248 51.642 -45.3242 224.038 7.1086 51.6424 7.10799 402.972 GPRESSURE: 2058000 197.679 -93.6096 -57.6368 11.2191 285.115 16.9512 116.158 33.4082 417.885 PRESSAVG: 2058000 3.64053 -13.5416 21.5953 -13.5416 7.48551 -7.2415 21.5953 -7.24153 20.5641 GPRESSAVG: 2058000 3.6141 -13.2462 21.2721 -14.1464 7.90371 -7.61495 21.5445 -7.30877 20.2098 TIMING: 2058000 CPU: 5359.96, 0.00255824/step Wall: 5359.96, 0.00255824/step, 5.64376 hours remaining, 210.523438 MB of memory in use. ENERGY: 2058000 583.2624 1721.4507 1747.5134 110.3475 -212454.2721 18564.9672 0.0000 0.0000 34614.6320 -155112.0990 300.1960 -189726.7310 -155013.0660 300.3694 266.1613 300.2265 561440.5103 10.5634 10.5759 PRESSURE: 2059000 112.609 -10.7397 16.8001 -10.7406 193.689 5.18293 16.7993 5.1832 116.721 GPRESSURE: 2059000 186.263 1.96045 -34.0088 11.8193 195.016 48.3253 27.7904 -15.8745 137.947 PRESSAVG: 2059000 -15.1194 5.94597 -15.5665 5.94596 9.26441 -5.98376 -15.5665 -5.98374 -0.941393 GPRESSAVG: 2059000 -14.9043 5.58348 -15.5456 5.77188 9.13214 -5.70415 -15.27 -6.03222 -1.19712 TIMING: 2059000 CPU: 5362.51, 0.00254975/step Wall: 5362.51, 0.00254975/step, 5.62433 hours remaining, 210.523438 MB of memory in use. ENERGY: 2059000 557.2861 1778.3869 1734.4806 110.5176 -212768.4979 18657.7012 0.0000 0.0000 34526.3112 -155403.8143 299.4301 -189930.1255 -155311.6905 299.6840 141.0062 173.0754 560931.3985 -2.2655 -2.3231 PRESSURE: 2060000 -146.518 -42.646 30.5215 -42.6465 -285.072 -32.9228 30.5219 -32.9218 197.486 GPRESSURE: 2060000 -102.852 -34.3505 20.3158 9.571 -239.629 -1.08537 20.2184 -162.084 195.115 PRESSAVG: 2060000 3.33681 4.94629 6.03775 4.94627 -11.7799 -21.0481 6.0377 -21.0482 6.78948 GPRESSAVG: 2060000 3.28815 5.22774 6.16079 4.86098 -11.9792 -20.9165 5.81641 -21.3691 7.06592 TIMING: 2060000 CPU: 5365.07, 0.00255315/step Wall: 5365.07, 0.00255315/step, 5.63111 hours remaining, 210.523438 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: 2060000 586.3451 1808.1180 1754.7877 107.4050 -212388.0820 18209.8124 0.0000 0.0000 34746.4760 -155175.1378 301.3395 -189921.6138 -155083.4540 299.4144 -78.0348 -49.1219 562192.1819 -0.5512 -0.5417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2060000 WRITING COORDINATES TO DCD FILE MD.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 ============== 5369.39 LDB: ============== END OF LOAD BALANCING =============== 5369.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5369.39 LDB: ============= START OF LOAD BALANCING ============== 5369.65 LDB: Largest compute 5794 load 0.021662 is 18.2% of average load 0.118986 LDB: Average compute 0.001335 is 1.1% of average load 0.118986 LDB: TIME 5369.65 LOAD: AVG 0.118986 MAX 0.163537 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 5369.65 LOAD: AVG 0.118986 MAX 0.163537 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 5369.65 LOAD: AVG 0.118986 MAX 0.163537 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5369.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5369.66 PRESSURE: 2061000 -270.861 -113.319 55.0027 -113.32 -114.313 -143.246 55.003 -143.246 -59.6006 GPRESSURE: 2061000 -253.664 -85.8125 43.8026 -136.898 -68.4158 -130.072 42.8353 -166.372 -29.599 PRESSAVG: 2061000 5.77824 -0.0657889 6.4961 -0.0657821 -9.00596 14.8 6.4961 14.8001 9.98205 GPRESSAVG: 2061000 5.77644 -0.160395 6.56333 0.0816525 -8.91878 14.8284 6.70323 14.7291 9.72236 TIMING: 2061000 CPU: 5367.93, 0.0028592/step Wall: 5367.93, 0.0028592/step, 6.30533 hours remaining, 211.492188 MB of memory in use. ENERGY: 2061000 627.5379 1822.6553 1742.8583 91.6416 -211931.1348 18025.6367 0.0000 0.0000 34335.2685 -155285.5365 297.7733 -189620.8050 -155193.3064 299.3599 -148.2582 -117.2264 562209.6965 2.2514 2.1933 PRESSURE: 2062000 113.317 19.073 -90.0336 19.073 -147.651 55.7632 -90.0343 55.7618 -76.8825 GPRESSURE: 2062000 134.529 63.7112 -74.4532 -61.7986 -75.8223 3.91951 -165.893 76.3925 -77.0405 PRESSAVG: 2062000 -4.35924 -7.72594 2.82373 -7.72598 -7.68412 -18.7851 2.82372 -18.7852 9.63949 GPRESSAVG: 2062000 -4.52302 -7.65037 3.30543 -7.44065 -7.38148 -18.9331 2.6172 -18.6181 9.43582 TIMING: 2062000 CPU: 5370.48, 0.0025578/step Wall: 5370.48, 0.0025578/step, 5.63996 hours remaining, 211.691406 MB of memory in use. ENERGY: 2062000 624.1705 1780.6102 1742.1787 96.4202 -212521.0282 18253.9538 0.0000 0.0000 34773.0812 -155250.6135 301.5702 -190023.6948 -155156.4062 299.1591 -37.0721 -6.1113 562598.6428 -0.8013 -0.8229 PRESSURE: 2063000 0.846405 -184.609 -13.6277 -184.608 -159.618 30.9881 -13.6273 30.9878 -267.785 GPRESSURE: 2063000 31.7851 -119.39 35.3727 -179.158 -101 71.2884 -55.4319 -31.4185 -255.04 PRESSAVG: 2063000 23.8851 -54.5916 -14.5099 -54.5915 -25.662 15.7802 -14.5099 15.7802 6.44282 GPRESSAVG: 2063000 23.8141 -54.9152 -14.9103 -54.4164 -25.801 16.284 -14.3664 15.6018 6.9317 TIMING: 2063000 CPU: 5373.04, 0.00255999/step Wall: 5373.04, 0.00255999/step, 5.64407 hours remaining, 211.691406 MB of memory in use. ENERGY: 2063000 568.3949 1753.2285 1708.6580 99.2389 -212112.2006 18118.2769 0.0000 0.0000 34400.3796 -155464.0238 298.3379 -189864.4035 -155368.9374 299.4107 -142.1855 -108.0847 563019.4083 1.5553 1.6483 PRESSURE: 2064000 -182.441 26.3999 105.014 26.3993 66.555 -88.5621 105.015 -88.5602 193.215 GPRESSURE: 2064000 -166.648 54.937 117.961 -57.5808 88.2782 -101.145 109.328 -55.8462 241.51 PRESSAVG: 2064000 -30.6351 -0.742291 9.75728 -0.742216 12.7505 -1.96938 9.75727 -1.96935 21.6663 GPRESSAVG: 2064000 -30.7943 -0.495494 9.74807 -0.614255 12.848 -2.13115 10.3473 -2.21894 21.5938 TIMING: 2064000 CPU: 5375.6, 0.00255866/step Wall: 5375.6, 0.00255866/step, 5.64042 hours remaining, 211.691406 MB of memory in use. ENERGY: 2064000 577.9695 1809.1680 1749.5501 110.8186 -212337.2102 18268.3919 0.0000 0.0000 34613.0103 -155208.3018 300.1820 -189821.3121 -155115.3239 299.5350 25.7762 54.3798 562278.7051 1.2606 1.2158 LDB: ============= START OF LOAD BALANCING ============== 5379.64 LDB: ============== END OF LOAD BALANCING =============== 5379.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5379.64 LDB: ============= START OF LOAD BALANCING ============== 5379.9 LDB: Largest compute 5794 load 0.022645 is 19.0% of average load 0.119029 LDB: Average compute 0.001342 is 1.1% of average load 0.119029 LDB: TIME 5379.9 LOAD: AVG 0.119029 MAX 0.164019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.234 MB LDB: TIME 5379.9 LOAD: AVG 0.119029 MAX 0.164019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: TIME 5379.9 LOAD: AVG 0.119029 MAX 0.164019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: ============== END OF LOAD BALANCING =============== 5379.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5379.91 PRESSURE: 2065000 52.2873 63.6652 4.49552 63.665 328.797 28.2094 4.49512 28.2083 169.371 GPRESSURE: 2065000 118.641 68.0552 69.1219 40.6055 364.79 -15.5332 -85.0715 82.0949 158.742 PRESSAVG: 2065000 -27.0153 -5.3349 48.5285 -5.33484 4.19838 18.6325 48.5285 18.6325 17.0377 GPRESSAVG: 2065000 -26.819 -5.29588 48.5756 -5.80423 3.99814 18.6961 48.3019 19.3795 16.79 TIMING: 2065000 CPU: 5378.18, 0.00257683/step Wall: 5378.18, 0.00257683/step, 5.67976 hours remaining, 211.234375 MB of memory in use. ENERGY: 2065000 596.7676 1810.9909 1769.7174 116.9208 -212665.9813 18491.5474 0.0000 0.0000 34776.0324 -155104.0048 301.5958 -189880.0372 -155012.6523 299.6641 183.4851 214.0579 562047.8644 -1.9264 -2.0103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2065000 WRITING COORDINATES TO DCD FILE MD.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 40.0963 -30.6017 -68.8671 -30.6017 -187.526 30.5491 -68.8671 30.5484 -31.612 GPRESSURE: 2066000 40.7785 40.1179 -111.71 -10.4206 -95.7464 -68.1022 -15.5566 -27.5615 -18.3712 PRESSAVG: 2066000 -25.5788 -26.6736 -4.69219 -26.6736 10.3296 8.98628 -4.69221 8.98625 2.35192 GPRESSAVG: 2066000 -25.4738 -26.9266 -4.79463 -26.1571 10.1426 9.21976 -4.73198 8.54129 2.28392 TIMING: 2066000 CPU: 5380.87, 0.00269021/step Wall: 5380.87, 0.00269021/step, 5.92892 hours remaining, 211.234375 MB of memory in use. ENERGY: 2066000 600.7033 1755.8817 1720.3361 97.9663 -212134.0298 18197.3891 0.0000 0.0000 34466.0620 -155295.6914 298.9076 -189761.7534 -155203.0742 299.0037 -59.6804 -24.4463 563005.3509 -4.2991 -4.3491 PRESSURE: 2067000 143.207 -10.6387 8.0672 -10.6382 -11.4867 143.882 8.0673 143.882 35.9741 GPRESSURE: 2067000 149.641 -63.8823 12.2231 -7.0202 -15.2103 77.2393 22.9382 163.434 131.69 PRESSAVG: 2067000 -19.2863 15.4365 -27.2107 15.4364 40.2077 5.70729 -27.2107 5.70727 -15.5968 GPRESSAVG: 2067000 -19.6261 15.732 -27.1825 15.5314 40.2939 5.79529 -27.1223 5.77657 -15.4486 TIMING: 2067000 CPU: 5383.43, 0.00256506/step Wall: 5383.43, 0.00256506/step, 5.6524 hours remaining, 211.234375 MB of memory in use. ENERGY: 2067000 589.1429 1761.7736 1723.2416 89.2627 -212409.3054 18364.7940 0.0000 0.0000 34363.8236 -155517.2669 298.0209 -189881.0905 -155421.8317 298.7102 55.8982 88.7068 562947.3721 1.7749 1.7398 PRESSURE: 2068000 155.715 -107.359 122.386 -107.359 -136.747 -2.53533 122.385 -2.53498 -79.9812 GPRESSURE: 2068000 164.832 -57.6448 144.909 -158.734 -57.603 -30.0854 97.791 60.8085 -67.7 PRESSAVG: 2068000 -6.32065 -5.13236 22.296 -5.13236 -49.2945 17.469 22.296 17.469 57.8885 GPRESSAVG: 2068000 -6.45502 -5.54567 22.6848 -4.81388 -49.3109 17.0923 22.1375 17.4338 58.0734 TIMING: 2068000 CPU: 5385.99, 0.00256013/step Wall: 5385.99, 0.00256013/step, 5.64083 hours remaining, 211.234375 MB of memory in use. ENERGY: 2068000 592.4724 1723.4609 1736.1894 96.8820 -212485.5021 18148.9802 0.0000 0.0000 34402.0070 -155785.5102 298.3520 -190187.5173 -155688.3687 298.3405 -20.3376 13.1764 560405.6147 0.7578 0.7692 LDB: ============= START OF LOAD BALANCING ============== 5390.03 LDB: ============== END OF LOAD BALANCING =============== 5390.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5390.03 LDB: ============= START OF LOAD BALANCING ============== 5390.29 LDB: Largest compute 5794 load 0.022062 is 18.5% of average load 0.119097 LDB: Average compute 0.001344 is 1.1% of average load 0.119097 LDB: TIME 5390.29 LOAD: AVG 0.119097 MAX 0.161917 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.234 MB LDB: TIME 5390.29 LOAD: AVG 0.119097 MAX 0.161917 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.438 MB LDB: TIME 5390.29 LOAD: AVG 0.119097 MAX 0.161917 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5390.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5390.3 PRESSURE: 2069000 68.722 8.10634 -122.705 8.10703 27.5296 -182.401 -122.705 -182.401 -8.9168 GPRESSURE: 2069000 69.4891 -14.6002 -69.5244 39.0244 82.8134 -90.4128 -127.261 -212.597 31.616 PRESSAVG: 2069000 14.5084 -8.67657 -6.17672 -8.67662 -30.3481 27.9411 -6.17671 27.9411 37.9438 GPRESSAVG: 2069000 14.6919 -8.09624 -6.87819 -8.77779 -30.452 28.1493 -5.91731 28.2379 37.9618 TIMING: 2069000 CPU: 5388.57, 0.00257186/step Wall: 5388.57, 0.00257186/step, 5.66596 hours remaining, 210.269531 MB of memory in use. ENERGY: 2069000 612.3677 1769.7553 1715.9934 98.0553 -212326.6742 18151.6524 0.0000 0.0000 34420.1427 -155558.7075 298.5093 -189978.8501 -155471.8633 298.0624 29.1116 61.3062 559084.5660 7.3680 7.4006 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2070000 WRITING COORDINATES TO RESTART FILE AT STEP 2070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2070000 18.1089 -144.692 78.2778 -144.693 326.107 2.39312 78.2783 2.39263 -14.5289 GPRESSURE: 2070000 19.0393 -135.637 45.2388 -140.058 395.034 -22.2963 98.4229 23.7018 20.2941 PRESSAVG: 2070000 -26.7231 36.3116 -21.541 36.3116 11.0559 14.4923 -21.541 14.4923 -4.0901 GPRESSAVG: 2070000 -26.2445 36.07 -21.6805 35.7282 10.9155 14.2516 -21.7047 14.871 -4.20688 TIMING: 2070000 CPU: 5391.15, 0.00258459/step Wall: 5391.15, 0.00258459/step, 5.69327 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: 2070000 584.6443 1772.7406 1715.6399 107.3521 -212489.9750 18343.2470 0.0000 0.0000 34398.5587 -155567.7925 298.3221 -189966.3512 -155476.5000 298.7188 109.8956 144.7892 561412.2202 -6.5858 -6.5119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2070000 PRESSURE: 2071000 -46.1178 -99.4648 95.1846 -99.4647 -364.086 -82.8985 95.1846 -82.8983 -37.6541 GPRESSURE: 2071000 -26.3879 -72.851 84.87 -145.974 -270.917 -128.072 38.8719 -75.189 -53.2695 PRESSAVG: 2071000 -4.51053 8.21226 11.837 8.21227 -2.98765 -9.58516 11.837 -9.58513 38.1832 GPRESSAVG: 2071000 -5.00223 8.22124 11.9805 8.76322 -2.37474 -9.42832 11.7908 -9.99972 38.123 TIMING: 2071000 CPU: 5393.7, 0.00255332/step Wall: 5393.7, 0.00255332/step, 5.62369 hours remaining, 210.269531 MB of memory in use. ENERGY: 2071000 593.4272 1784.9109 1716.7208 106.8477 -212172.3489 18183.5152 0.0000 0.0000 34328.8278 -155458.0994 297.7174 -189786.9271 -155363.0038 298.7083 -149.2861 -116.8581 563591.1383 10.2283 10.2487 PRESSURE: 2072000 130.623 8.57024 126.02 8.56893 -18.3322 83.9446 126.02 83.9443 -380.766 GPRESSURE: 2072000 171.088 16.8081 75.5227 4.73289 20.476 56.8077 99.6803 9.28937 -375.006 PRESSAVG: 2072000 46.3142 11.0831 26.4998 11.0831 -45.8534 6.2411 26.4998 6.24115 8.53263 GPRESSAVG: 2072000 46.3902 11.1044 26.4323 11.1989 -46.1531 6.3503 26.7178 5.99475 8.85643 TIMING: 2072000 CPU: 5396.26, 0.00255331/step Wall: 5396.26, 0.00255331/step, 5.62296 hours remaining, 210.269531 MB of memory in use. ENERGY: 2072000 601.5820 1764.7983 1687.3075 114.0017 -212005.0670 18266.8664 0.0000 0.0000 34341.8456 -155228.6654 297.8303 -189570.5111 -155135.8115 299.1443 -89.4916 -61.1471 563337.1428 2.9978 3.0312 LDB: ============= START OF LOAD BALANCING ============== 5400.29 LDB: ============== END OF LOAD BALANCING =============== 5400.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5400.29 LDB: ============= START OF LOAD BALANCING ============== 5400.55 LDB: Largest compute 5795 load 0.021209 is 17.8% of average load 0.119099 LDB: Average compute 0.001335 is 1.1% of average load 0.119099 LDB: TIME 5400.55 LOAD: AVG 0.119099 MAX 0.16299 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.211 MB LDB: TIME 5400.55 LOAD: AVG 0.119099 MAX 0.16299 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.41 MB LDB: TIME 5400.55 LOAD: AVG 0.119099 MAX 0.16299 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.41 MB LDB: ============== END OF LOAD BALANCING =============== 5400.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5400.56 PRESSURE: 2073000 -347.136 -88.6331 44.4857 -88.6336 -145.291 -135.487 44.4848 -135.491 1.581 GPRESSURE: 2073000 -303.077 63.5703 -33.5841 -138.5 -119.494 -207.195 44.5389 -138.4 26.9545 PRESSAVG: 2073000 -5.96835 -3.69006 6.97208 -3.69006 -3.77529 7.84486 6.97208 7.84483 20.8808 GPRESSAVG: 2073000 -6.1093 -3.73916 6.76341 -3.70424 -3.52501 7.54066 7.10564 7.84819 20.7013 TIMING: 2073000 CPU: 5398.82, 0.00256561/step Wall: 5398.82, 0.00256561/step, 5.64934 hours remaining, 211.046875 MB of memory in use. ENERGY: 2073000 663.0549 1819.5844 1719.8315 100.8983 -211998.7276 18025.6547 0.0000 0.0000 34337.0449 -155332.6589 297.7887 -189669.7038 -155245.6689 299.4413 -163.6154 -131.8720 561868.6387 3.7124 3.6890 PRESSURE: 2074000 -202.094 -181.914 133.34 -181.913 -241.008 -121.643 133.34 -121.642 -114.013 GPRESSURE: 2074000 -164.676 -249.624 117.398 -132.112 -201.85 -93.9889 192.346 -134.507 -91.0638 PRESSAVG: 2074000 -25.3022 -23.8225 -1.77155 -23.8225 29.4842 -15.7113 -1.7715 -15.7112 12.6253 GPRESSAVG: 2074000 -25.4837 -23.8335 -1.43692 -23.9505 29.4126 -15.7238 -2.30207 -15.5169 12.8476 TIMING: 2074000 CPU: 5401.37, 0.00254831/step Wall: 5401.37, 0.00254831/step, 5.61053 hours remaining, 211.046875 MB of memory in use. ENERGY: 2074000 600.9513 1793.9729 1744.8748 99.8320 -212341.4399 18061.6401 0.0000 0.0000 34546.1405 -155494.0283 299.6020 -190040.1689 -155408.2587 299.1316 -185.7053 -152.5300 562414.0717 5.6024 5.5922 PRESSURE: 2075000 -117.662 -7.94805 -4.48886 -7.94873 79.9373 46.0215 -4.48879 46.0221 48.8726 GPRESSURE: 2075000 -66.6841 99.6303 1.32759 -37.8811 46.0623 113.455 121.987 47.5985 130.304 PRESSAVG: 2075000 -8.43437 -20.9807 -3.99383 -20.9807 12.1729 8.54283 -3.99383 8.54277 -18.0147 GPRESSAVG: 2075000 -8.35584 -20.9218 -4.10529 -20.9683 12.1378 8.78706 -3.94807 8.78701 -18.1384 TIMING: 2075000 CPU: 5403.92, 0.00254952/step Wall: 5403.92, 0.00254952/step, 5.61249 hours remaining, 211.046875 MB of memory in use. ENERGY: 2075000 597.5385 1738.0678 1711.4965 92.5945 -212727.9403 18382.5168 0.0000 0.0000 34332.8256 -155872.9005 297.7521 -190205.7261 -155786.6488 297.8436 3.7159 36.5608 561515.0885 -4.7587 -4.7855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2075000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2075000 WRITING COORDINATES TO RESTART FILE AT STEP 2075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2076000 -50.4148 -9.96112 346.198 -9.96085 25.4483 155.714 346.198 155.712 -25.3603 GPRESSURE: 2076000 -5.93672 -9.10514 334.466 -14.1017 30.6666 120.338 319.513 199.599 23.4972 PRESSAVG: 2076000 -11.6034 2.12878 -21.4721 2.12878 18.9157 39.1956 -21.4721 39.1957 -4.59532 GPRESSAVG: 2076000 -11.5437 1.72208 -21.1319 2.15299 19.0518 39.2433 -21.698 39.0793 -4.54706 TIMING: 2076000 CPU: 5406.51, 0.00259165/step Wall: 5406.51, 0.00259165/step, 5.70451 hours remaining, 211.046875 MB of memory in use. ENERGY: 2076000 610.5472 1764.0412 1734.8046 120.3553 -212341.4470 18164.3913 0.0000 0.0000 34456.3169 -155490.9905 298.8230 -189947.3074 -155395.4429 297.8796 -16.7756 16.0757 560753.7364 0.9057 0.9870 LDB: ============= START OF LOAD BALANCING ============== 5410.55 LDB: ============== END OF LOAD BALANCING =============== 5410.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5410.55 LDB: ============= START OF LOAD BALANCING ============== 5410.8 LDB: Largest compute 5795 load 0.022263 is 18.7% of average load 0.119079 LDB: Average compute 0.001332 is 1.1% of average load 0.119079 LDB: TIME 5410.81 LOAD: AVG 0.119079 MAX 0.162625 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 5410.81 LOAD: AVG 0.119079 MAX 0.162625 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.926 MB LDB: TIME 5410.81 LOAD: AVG 0.119079 MAX 0.162625 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.926 MB LDB: ============== END OF LOAD BALANCING =============== 5410.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5410.81 PRESSURE: 2077000 142.44 -116.074 -47.6836 -116.075 331.559 66.2234 -47.6845 66.2234 200.498 GPRESSURE: 2077000 161.418 -25.1646 26.9954 -122.079 341.8 113.473 -59.4508 3.00359 276.96 PRESSAVG: 2077000 3.59604 26.7585 27.7338 26.7585 -6.11415 23.8958 27.7338 23.8958 4.01898 GPRESSAVG: 2077000 3.54422 27.3902 27.4951 26.5396 -6.11989 23.624 27.9427 23.3257 3.96263 TIMING: 2077000 CPU: 5409.08, 0.00256825/step Wall: 5409.08, 0.00256825/step, 5.65229 hours remaining, 210.011719 MB of memory in use. ENERGY: 2077000 594.0182 1757.0667 1735.5459 104.3373 -212719.6999 18540.1230 0.0000 0.0000 34319.0132 -155669.5957 297.6323 -189988.6088 -155572.6273 298.1618 224.8322 260.0594 560909.4327 0.5003 0.4623 PRESSURE: 2078000 -53.7566 77.5184 -127.858 77.5174 -178.499 125.923 -127.858 125.923 153.567 GPRESSURE: 2078000 34.1815 84.2102 -135.405 151.859 -164.657 193.79 -144.855 56.9258 150.551 PRESSAVG: 2078000 14.0548 -30.9393 -16.1681 -30.9393 -30.9263 13.763 -16.1681 13.763 0.0960288 GPRESSAVG: 2078000 14.326 -31.2598 -15.7349 -30.7523 -30.9915 14.5552 -16.1937 14.0263 -0.281634 TIMING: 2078000 CPU: 5411.63, 0.00254788/step Wall: 5411.63, 0.00254788/step, 5.60675 hours remaining, 210.210938 MB of memory in use. ENERGY: 2078000 614.2306 1807.2773 1730.9772 108.3311 -212245.3410 18202.8652 0.0000 0.0000 34404.0774 -155377.5823 298.3700 -189781.6597 -155279.2592 298.7724 -26.2298 6.6922 561430.9785 -5.5918 -5.6490 PRESSURE: 2079000 79.2129 -193.914 104.212 -193.915 -204.176 -101.73 104.211 -101.731 -297.184 GPRESSURE: 2079000 104.181 -131.454 91.8197 -213.303 -230.421 -58.4988 120.039 -45.703 -198.222 PRESSAVG: 2079000 35.9788 6.73957 13.2314 6.73959 9.88713 1.67772 13.2314 1.67775 -23.6625 GPRESSAVG: 2079000 35.4348 6.54866 12.9376 6.61997 9.95177 1.01658 12.8601 1.35471 -23.1619 TIMING: 2079000 CPU: 5414.18, 0.00255587/step Wall: 5414.18, 0.00255587/step, 5.62363 hours remaining, 210.210938 MB of memory in use. ENERGY: 2079000 615.3551 1778.4937 1711.2501 99.0578 -212282.8600 18180.5697 0.0000 0.0000 34343.3064 -155554.8272 297.8430 -189898.1337 -155457.5117 298.8741 -140.7157 -108.1541 562079.2428 7.4012 7.4082 PRESSURE: 2080000 -8.29894 -107.712 39.9362 -107.712 53.3459 -134.413 39.9361 -134.415 153.75 GPRESSURE: 2080000 27.5313 -73.4031 46.4473 -228.364 69.8334 -107.297 10.8636 -166.529 184.252 PRESSAVG: 2080000 8.8022 -1.37796 41.8208 -1.37794 -18.6176 2.21992 41.8208 2.21993 -2.50766 GPRESSAVG: 2080000 8.90322 -0.758335 41.734 -1.59496 -18.8351 2.37699 41.7535 2.48037 -2.34006 TIMING: 2080000 CPU: 5416.74, 0.00255303/step Wall: 5416.74, 0.00255303/step, 5.61667 hours remaining, 210.210938 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: 2080000 602.8151 1805.5070 1757.2980 94.1893 -212048.2763 18254.9907 0.0000 0.0000 34431.8603 -155101.6158 298.6109 -189533.4761 -155008.8579 299.3006 66.2656 93.8721 561205.7109 -4.1077 -4.0907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2080000 WRITING COORDINATES TO DCD FILE MD.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 ============== 5420.95 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5420.95 LDB: =============== DONE WITH MIGRATION ================ 5420.95 LDB: ============= START OF LOAD BALANCING ============== 5421.21 LDB: Largest compute 5795 load 0.020847 is 17.5% of average load 0.119026 LDB: Average compute 0.001339 is 1.1% of average load 0.119026 LDB: TIME 5421.21 LOAD: AVG 0.119026 MAX 0.161081 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.211 MB LDB: TIME 5421.21 LOAD: AVG 0.119026 MAX 0.161081 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.215 MB LDB: TIME 5421.21 LOAD: AVG 0.119026 MAX 0.161081 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5421.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5421.22 PRESSURE: 2081000 136.923 -61.3246 -161.275 -61.326 -61.1681 -102.109 -161.275 -102.109 93.9401 GPRESSURE: 2081000 147.047 -67.2168 -150.313 -39.404 -16.9931 6.77129 -131.319 -170.736 139.259 PRESSAVG: 2081000 -22.6513 -15.5382 -9.21662 -15.5382 10.8185 -21.1604 -9.21658 -21.1604 13.5728 GPRESSAVG: 2081000 -22.6192 -16.1511 -8.9964 -15.1676 10.9689 -21.0434 -8.91425 -20.7219 13.3117 TIMING: 2081000 CPU: 5419.49, 0.00274819/step Wall: 5419.49, 0.00274819/step, 6.04524 hours remaining, 210.980469 MB of memory in use. ENERGY: 2081000 574.4731 1813.5072 1752.6775 107.0085 -212593.1002 18533.3731 0.0000 0.0000 34579.5479 -155232.5128 299.8918 -189812.0607 -155142.5666 299.8314 56.5650 89.7711 562530.7164 0.5800 0.5538 PRESSURE: 2082000 -103.471 -72.9394 -102.996 -72.9409 -15.7649 -42.8573 -102.996 -42.8578 -213.485 GPRESSURE: 2082000 -60.262 -101.039 -113.462 -46.2463 36.5326 -67.8665 -90.6228 -38.9554 -212.995 PRESSAVG: 2082000 -26.9045 -12.7252 5.49407 -12.7252 11.4005 -36.4349 5.49407 -36.4349 -1.44631 GPRESSAVG: 2082000 -27.1231 -12.8082 5.3789 -12.9001 11.7187 -36.6115 5.53401 -37.1024 -1.31376 TIMING: 2082000 CPU: 5422.04, 0.00255717/step Wall: 5422.04, 0.00255717/step, 5.62435 hours remaining, 210.980469 MB of memory in use. ENERGY: 2082000 606.9869 1824.3711 1732.8693 97.0644 -211777.5326 18064.5588 0.0000 0.0000 34325.4695 -155126.2126 297.6883 -189451.6821 -155030.9469 299.4319 -110.9068 -78.9083 561848.0508 -5.6501 -5.5727 PRESSURE: 2083000 84.9841 -131.879 144.067 -131.879 -344.75 -50.3525 144.066 -50.3527 -38.9179 GPRESSURE: 2083000 144.924 -226.012 142.447 -125.016 -327.475 9.46097 97.7653 -25.6466 -15.0514 PRESSAVG: 2083000 20.1312 -2.00283 16.0473 -2.00285 -38.2935 -0.822959 16.0473 -0.822963 6.0553 GPRESSAVG: 2083000 20.2697 -2.00267 16.293 -1.8919 -38.3948 -0.680614 15.8482 -0.218647 6.05685 TIMING: 2083000 CPU: 5424.59, 0.00255016/step Wall: 5424.59, 0.00255016/step, 5.60824 hours remaining, 210.980469 MB of memory in use. ENERGY: 2083000 616.8221 1788.8564 1731.2909 95.7160 -212060.4013 18178.8707 0.0000 0.0000 34445.9150 -155202.9303 298.7328 -189648.8452 -155107.6679 299.3915 -99.5612 -65.8674 562195.5201 -4.0357 -4.0228 PRESSURE: 2084000 -85.9569 79.665 -0.0608496 79.6643 -191.829 -120.367 -0.0607373 -120.365 -220.997 GPRESSURE: 2084000 -88.3204 129.702 46.4042 -1.33706 -141.752 -36.8064 37.6748 -88.7062 -177.59 PRESSAVG: 2084000 15.9387 -7.0923 -0.62829 -7.09229 8.00704 -5.32131 -0.628283 -5.32134 -34.2789 GPRESSAVG: 2084000 16.0337 -6.98494 -0.696226 -6.82654 7.92532 -5.30703 -0.206318 -5.47979 -34.3457 TIMING: 2084000 CPU: 5427.15, 0.00255846/step Wall: 5427.15, 0.00255846/step, 5.62577 hours remaining, 210.980469 MB of memory in use. ENERGY: 2084000 592.9577 1788.2766 1731.6309 114.0110 -212392.7395 18178.0052 0.0000 0.0000 34600.9825 -155386.8758 300.0777 -189987.8583 -155292.9061 299.7211 -166.2610 -135.8875 561925.9385 -3.4444 -3.4622 LDB: ============= START OF LOAD BALANCING ============== 5431.19 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5431.19 LDB: =============== DONE WITH MIGRATION ================ 5431.19 LDB: ============= START OF LOAD BALANCING ============== 5431.44 LDB: Largest compute 5795 load 0.020324 is 17.1% of average load 0.119121 LDB: Average compute 0.001342 is 1.1% of average load 0.119121 LDB: TIME 5431.45 LOAD: AVG 0.119121 MAX 0.16381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.781 MB LDB: TIME 5431.45 LOAD: AVG 0.119121 MAX 0.16381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: TIME 5431.45 LOAD: AVG 0.119121 MAX 0.16381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5431.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5431.45 WRITING VELOCITIES TO RESTART FILE AT STEP 2085000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2085000 WRITING COORDINATES TO RESTART FILE AT STEP 2085000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2085000 -138.138 35.1411 -138.15 35.1413 18.6444 32.6646 -138.15 32.6635 33.9793 GPRESSURE: 2085000 -111.487 79.4867 -156.594 38.265 62.1405 139.121 -78.855 -17.8788 67.4717 PRESSAVG: 2085000 22.2449 7.54043 -5.80977 7.54044 -26.5052 -9.59088 -5.80978 -9.5909 28.5997 GPRESSAVG: 2085000 22.4022 7.58875 -5.84823 7.17146 -26.4964 -9.89086 -6.05782 -9.44579 28.5482 TIMING: 2085000 CPU: 5429.9, 0.00274341/step Wall: 5429.9, 0.00274341/step, 6.0317 hours remaining, 211.613281 MB of memory in use. ENERGY: 2085000 627.9351 1805.6213 1751.1466 100.2442 -212842.4185 18501.3504 0.0000 0.0000 34544.6905 -155511.4305 299.5895 -190056.1210 -155421.8725 299.0620 -28.5049 6.0419 562276.3810 8.1131 8.1513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2085000 PRESSURE: 2086000 -57.7977 66.2832 -51.4529 66.2823 55.6808 -81.5712 -51.4525 -81.571 234.198 GPRESSURE: 2086000 32.6199 14.4451 -114.665 40.5625 120.416 -87.8974 30.4657 -162.291 177.488 PRESSAVG: 2086000 -6.13888 -30.9703 -20.6813 -30.9703 -20.5852 10.7015 -20.6813 10.7016 14.7653 GPRESSAVG: 2086000 -5.89121 -31.091 -21.0257 -30.6791 -20.8418 11.0036 -20.6781 10.3116 14.6709 TIMING: 2086000 CPU: 5432.51, 0.00261552/step Wall: 5432.51, 0.00261552/step, 5.74977 hours remaining, 211.613281 MB of memory in use. ENERGY: 2086000 605.0635 1758.8103 1757.7835 105.3217 -212813.4249 18535.8849 0.0000 0.0000 34433.6032 -155616.9577 298.6261 -190050.5609 -155517.4900 298.6123 77.3604 110.1745 560484.4800 -3.9862 -4.0207 PRESSURE: 2087000 -81.0012 136.474 -39.7466 136.474 113.176 82.5374 -39.746 82.5381 105.503 GPRESSURE: 2087000 -89.2791 180.115 -34.6378 59.3129 224.716 61.7406 38.6284 81.0447 95.7941 PRESSAVG: 2087000 -4.12746 3.16907 -10.8438 3.16905 -23.5964 5.33708 -10.8438 5.33706 14.7629 GPRESSAVG: 2087000 -4.37305 3.21248 -10.7147 3.56225 -23.565 5.01721 -10.8959 6.01877 14.8652 TIMING: 2087000 CPU: 5435.06, 0.00255259/step Wall: 5435.06, 0.00255259/step, 5.61074 hours remaining, 211.613281 MB of memory in use. ENERGY: 2087000 606.4996 1741.7258 1732.1914 101.6528 -212604.5103 18468.9256 0.0000 0.0000 34507.2764 -155446.2388 299.2650 -189953.5152 -155360.8682 298.4633 45.8926 77.0770 562230.8833 -4.3203 -4.3576 PRESSURE: 2088000 -53.4614 -0.2115 57.3569 -0.212071 -83.9938 125.756 57.3567 125.756 68.838 GPRESSURE: 2088000 -25.4687 48.7881 -24.7755 -37.2761 -81.3686 67.426 58.5914 132.148 147.046 PRESSAVG: 2088000 -4.08067 13.5004 12.3936 13.5004 -7.23313 0.379966 12.3936 0.379947 18.7439 GPRESSAVG: 2088000 -4.27242 13.858 11.9266 13.0991 -6.96614 0.88973 12.5977 -0.450437 18.9019 TIMING: 2088000 CPU: 5437.62, 0.00255454/step Wall: 5437.62, 0.00255454/step, 5.61432 hours remaining, 211.613281 MB of memory in use. ENERGY: 2088000 605.5629 1817.5049 1737.7469 105.7854 -212708.4628 18497.2279 0.0000 0.0000 34515.4525 -155429.1823 299.3359 -189944.6348 -155337.2131 299.1150 -22.8724 13.4030 561487.3478 2.4767 2.5544 LDB: ============= START OF LOAD BALANCING ============== 5441.65 LDB: ============== END OF LOAD BALANCING =============== 5441.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5441.65 LDB: ============= START OF LOAD BALANCING ============== 5441.91 LDB: Largest compute 5795 load 0.021408 is 18.0% of average load 0.119089 LDB: Average compute 0.001343 is 1.1% of average load 0.119089 LDB: TIME 5441.91 LOAD: AVG 0.119089 MAX 0.163341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.523 MB LDB: TIME 5441.91 LOAD: AVG 0.119089 MAX 0.163341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.727 MB LDB: TIME 5441.91 LOAD: AVG 0.119089 MAX 0.163341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5441.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5441.92 PRESSURE: 2089000 -40.0035 178.596 -249.825 178.597 -313.781 -79.9932 -249.823 -79.9927 -316.989 GPRESSURE: 2089000 81.842 250.665 -212.001 94.1857 -324.321 -38.9667 -272.837 -63.5711 -320.086 PRESSAVG: 2089000 14.2749 5.1733 4.55169 5.17328 13.0147 -10.5458 4.55173 -10.5458 -11.1068 GPRESSAVG: 2089000 14.7981 5.30143 5.05257 5.09899 12.8347 -10.6658 4.01815 -10.2707 -11.2123 TIMING: 2089000 CPU: 5440.18, 0.0025656/step Wall: 5440.18, 0.0025656/step, 5.6379 hours remaining, 211.035156 MB of memory in use. ENERGY: 2089000 625.1517 1760.6184 1780.0322 114.4533 -211919.4901 17945.6433 0.0000 0.0000 34642.8210 -155050.7702 300.4405 -189693.5912 -154950.8887 299.6943 -223.5914 -187.5217 562954.2244 5.3943 5.4735 PRESSURE: 2090000 160.842 -149.249 99.3785 -149.25 31.8763 -143.038 99.3789 -143.038 -53.6922 GPRESSURE: 2090000 214.357 -83.9484 21.4656 -168.988 59.3352 -154.441 151.819 -143.032 -32.421 PRESSAVG: 2090000 26.6927 35.1081 15.2892 35.1081 -18.0886 3.48828 15.2892 3.4883 -18.8651 GPRESSAVG: 2090000 26.2856 34.7829 14.893 35.1971 -17.8479 3.48346 15.4742 3.59967 -18.9334 TIMING: 2090000 CPU: 5442.75, 0.00256441/step Wall: 5442.75, 0.00256441/step, 5.63458 hours remaining, 211.238281 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: 2090000 622.1930 1768.1720 1741.0417 94.1506 -212409.7194 18424.8161 0.0000 0.0000 34598.5797 -155160.7664 300.0568 -189759.3461 -155060.2370 299.5688 46.3420 80.4238 560903.6303 -3.4203 -3.4986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2090000 WRITING COORDINATES TO DCD FILE MD.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 -18.0028 104.431 -92.3442 104.431 61.1556 146.412 -92.3428 146.412 -34.9753 GPRESSURE: 2091000 -14.2459 26.1341 -46.3018 52.1504 80.3273 138.508 -71.1372 172.262 32.5829 PRESSAVG: 2091000 3.03425 -18.1023 -11.068 -18.1023 16.5687 14.4113 -11.068 14.4113 5.94817 GPRESSAVG: 2091000 3.20657 -18.2278 -10.6415 -18.2456 16.3823 14.385 -10.8168 14.2694 5.86281 TIMING: 2091000 CPU: 5445.43, 0.00268276/step Wall: 5445.43, 0.00268276/step, 5.89388 hours remaining, 211.363281 MB of memory in use. ENERGY: 2091000 604.1967 1795.0564 1757.1220 121.3826 -212290.5685 18236.7819 0.0000 0.0000 34533.9214 -155242.1074 299.4961 -189776.0288 -155146.7891 299.4527 2.7258 32.8881 561383.0494 8.5170 8.4839 PRESSURE: 2092000 -40.6165 -0.947782 99.6152 -0.947333 74.0467 -47.2766 99.6142 -47.2771 -35.6083 GPRESSURE: 2092000 -38.7598 26.7949 79.6749 -77.9763 186.738 -8.01739 142.475 -114.543 -40.9667 PRESSAVG: 2092000 1.91094 15.7208 23.2241 15.7208 20.4643 7.97787 23.224 7.97784 -12.4566 GPRESSAVG: 2092000 1.98949 16.047 23.1481 15.8935 20.5507 8.00221 23.3319 8.19509 -12.5163 TIMING: 2092000 CPU: 5447.99, 0.00256092/step Wall: 5447.99, 0.00256092/step, 5.6255 hours remaining, 211.363281 MB of memory in use. ENERGY: 2092000 596.5849 1778.8380 1730.8352 101.0966 -212137.3647 18287.6541 0.0000 0.0000 34542.0513 -155100.3047 299.5666 -189642.3560 -154999.7501 299.6763 -0.7260 35.6704 562727.4454 3.3062 3.3413 LDB: ============= START OF LOAD BALANCING ============== 5452.03 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5452.03 LDB: =============== DONE WITH MIGRATION ================ 5452.03 LDB: ============= START OF LOAD BALANCING ============== 5452.29 LDB: Largest compute 5794 load 0.021386 is 18.0% of average load 0.119040 LDB: Average compute 0.001340 is 1.1% of average load 0.119040 LDB: TIME 5452.29 LOAD: AVG 0.11904 MAX 0.161173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 5452.29 LOAD: AVG 0.11904 MAX 0.161173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 5452.29 LOAD: AVG 0.11904 MAX 0.161173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5452.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5452.3 PRESSURE: 2093000 -87.639 195.787 -134.566 195.788 64.2053 -178.338 -134.566 -178.339 27.55 GPRESSURE: 2093000 -77.3504 212.353 -69.2804 170.432 116.314 -151.063 -142.042 -188.646 72.0494 PRESSAVG: 2093000 8.7273 8.61986 12.5707 8.61986 30.4481 -17.7189 12.5707 -17.7189 -18.9106 GPRESSAVG: 2093000 8.63737 8.21541 12.7054 8.80518 30.4755 -17.7662 12.2066 -17.7318 -18.5611 TIMING: 2093000 CPU: 5450.57, 0.00257468/step Wall: 5450.57, 0.00257468/step, 5.65501 hours remaining, 211.351562 MB of memory in use. ENERGY: 2093000 611.6023 1780.2078 1735.1598 116.2647 -211991.6052 18187.3396 0.0000 0.0000 34432.4066 -155128.6244 298.6157 -189561.0310 -155035.6090 299.9331 1.3721 37.0043 562628.7580 6.7549 6.8506 PRESSURE: 2094000 -132.885 16.5955 21.8322 16.5957 -103.378 118.585 21.8319 118.587 -87.9274 GPRESSURE: 2094000 -120.383 -31.1611 -18.9717 57.2606 -71.2653 55.9472 75.7217 129.048 -29.7047 PRESSAVG: 2094000 -0.0586356 18.679 -12.4776 18.679 3.1101 24.3843 -12.4776 24.3843 6.85733 GPRESSAVG: 2094000 0.0363259 18.8665 -12.0166 18.4965 3.24077 24.2013 -12.3226 24.5246 6.59893 TIMING: 2094000 CPU: 5453.13, 0.00256714/step Wall: 5453.13, 0.00256714/step, 5.63773 hours remaining, 211.351562 MB of memory in use. ENERGY: 2094000 634.2412 1751.1535 1747.8371 116.7605 -212194.9369 18023.0173 0.0000 0.0000 34593.8445 -155328.0828 300.0158 -189921.9273 -155234.5798 299.3348 -108.0634 -73.7845 560740.3694 3.3029 3.2920 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2095000 WRITING COORDINATES TO RESTART FILE AT STEP 2095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2095000 -26.2454 79.5324 23.4429 79.5325 -453.765 -206.711 23.444 -206.71 -154.386 GPRESSURE: 2095000 -69.9872 139.535 -25.2048 88.1858 -355.604 -279.081 5.51162 -145.46 -122.377 PRESSAVG: 2095000 8.26413 0.239878 -17.692 0.239907 -12.0147 7.29581 -17.692 7.29581 8.64064 GPRESSAVG: 2095000 8.18508 0.554399 -17.7604 0.191754 -12.0422 7.28203 -18.1682 7.07075 8.84195 TIMING: 2095000 CPU: 5455.76, 0.00262251/step Wall: 5455.76, 0.00262251/step, 5.7586 hours remaining, 211.351562 MB of memory in use. ENERGY: 2095000 637.7764 1812.4009 1757.1322 112.5477 -211733.7177 17926.2484 0.0000 0.0000 34436.2287 -155051.3835 298.6488 -189487.6122 -154956.7146 299.4523 -211.4653 -182.6560 562288.0545 1.6300 1.6616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2095000 PRESSURE: 2096000 -257.382 87.3846 83.368 87.3836 -199.804 129.708 83.3679 129.709 -26.055 GPRESSURE: 2096000 -207.602 28.527 113.366 141.067 -200.613 92.292 41.2385 204.905 28.3117 PRESSAVG: 2096000 -12.9838 -0.928875 5.24166 -0.92891 -30.9144 30.0555 5.24163 30.0555 51.5577 GPRESSAVG: 2096000 -12.7237 -1.44835 4.9311 -0.792993 -31.1006 30.3539 5.36211 29.6608 51.5306 TIMING: 2096000 CPU: 5458.32, 0.00256052/step Wall: 5458.32, 0.00256052/step, 5.62177 hours remaining, 211.351562 MB of memory in use. ENERGY: 2096000 595.9880 1835.6707 1744.5620 108.9700 -211945.0317 17992.1867 0.0000 0.0000 34505.8688 -155161.7856 299.2528 -189667.6543 -155060.6594 299.9101 -161.0805 -126.6344 561430.6945 2.5532 2.5688 LDB: ============= START OF LOAD BALANCING ============== 5462.35 LDB: ============== END OF LOAD BALANCING =============== 5462.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5462.35 LDB: ============= START OF LOAD BALANCING ============== 5462.61 LDB: Largest compute 5795 load 0.021002 is 17.6% of average load 0.119034 LDB: Average compute 0.001344 is 1.1% of average load 0.119034 LDB: TIME 5462.61 LOAD: AVG 0.119034 MAX 0.160156 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 5462.61 LOAD: AVG 0.119034 MAX 0.160156 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 5462.61 LOAD: AVG 0.119034 MAX 0.160156 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5462.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5462.62 PRESSURE: 2097000 2.73837 -76.3925 -80.2041 -76.393 -188.273 62.1606 -80.2027 62.1611 -13.1174 GPRESSURE: 2097000 28.3581 -99.5869 -135.063 -38.8761 -153.918 93.6049 40.301 -41.5851 6.22636 PRESSAVG: 2097000 -32.3566 -24.8412 3.45082 -24.8412 38.6377 18.9088 3.45088 18.9087 -0.634011 GPRESSAVG: 2097000 -32.523 -24.802 3.2137 -24.4465 38.7033 18.9255 3.83723 19.1191 -0.649993 TIMING: 2097000 CPU: 5460.88, 0.00256756/step Wall: 5460.88, 0.00256756/step, 5.6365 hours remaining, 211.355469 MB of memory in use. ENERGY: 2097000 632.3294 1771.0359 1743.9570 109.6229 -212115.1449 18029.1557 0.0000 0.0000 34795.7611 -155033.2829 301.7669 -189829.0440 -154945.1976 299.2060 -66.2175 -39.7778 560478.0724 1.8823 1.8434 PRESSURE: 2098000 51.6332 -36.0469 -85.4967 -36.0472 -11.87 -80.8175 -85.4961 -80.8183 -493.22 GPRESSURE: 2098000 84.2069 -100.598 -59.3079 -83.8483 16.1032 -178.215 -75.627 -18.7288 -450.569 PRESSAVG: 2098000 14.3196 -6.92476 38.3308 -6.92473 -4.02418 17.4246 38.3307 17.4246 8.36307 GPRESSAVG: 2098000 14.2086 -6.41719 38.4468 -7.55471 -4.18916 17.4523 38.0747 17.4852 8.67902 TIMING: 2098000 CPU: 5463.44, 0.00255964/step Wall: 5463.44, 0.00255964/step, 5.61841 hours remaining, 211.558594 MB of memory in use. ENERGY: 2098000 608.0170 1780.3163 1755.5674 104.7869 -211863.5159 18105.5145 0.0000 0.0000 34569.3134 -154940.0005 299.8030 -189509.3139 -154843.6930 299.4403 -151.1523 -116.7531 563888.8652 6.2195 6.2328 PRESSURE: 2099000 -203.362 -40.7245 -85.0379 -40.7252 -237.067 192.973 -85.0391 192.973 -314.26 GPRESSURE: 2099000 -138.749 61.9236 -190.525 -112.986 -275.605 214.216 -89.2208 94.726 -250.856 PRESSAVG: 2099000 3.33689 -16.5839 20.6637 -16.5839 31.5234 -20.5753 20.6637 -20.5753 -22.0593 GPRESSAVG: 2099000 3.41429 -16.6978 20.5345 -16.6174 31.5118 -20.7195 21.1065 -20.5859 -22.1331 TIMING: 2099000 CPU: 5466, 0.0025599/step Wall: 5466, 0.0025599/step, 5.61826 hours remaining, 211.558594 MB of memory in use. ENERGY: 2099000 600.5022 1766.2263 1744.6452 103.4725 -211421.5253 17854.8780 0.0000 0.0000 34722.0026 -154629.7985 301.1272 -189351.8011 -154534.8730 300.3911 -251.5628 -221.7366 563927.1637 4.2670 4.2644 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2100000 WRITING COORDINATES TO RESTART FILE AT STEP 2100000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2100000 3.65588 -26.8561 -109.944 -26.8562 -69.7497 -132.034 -109.944 -132.033 -74.8956 GPRESSURE: 2100000 -67.46 -4.00377 -77.3432 -80.1333 -4.99851 -48.8741 -104.77 -144.481 48.6843 PRESSAVG: 2100000 4.53437 -8.64489 -0.230295 -8.64487 1.60702 -19.2756 -0.230285 -19.2756 -0.768332 GPRESSAVG: 2100000 4.34696 -8.8642 -0.135847 -8.52813 1.87966 -19.6066 -0.418674 -19.1717 -0.91956 TIMING: 2100000 CPU: 5468.62, 0.00261682/step Wall: 5468.62, 0.00261682/step, 5.74248 hours remaining, 211.558594 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: 2100000 567.8594 1732.1954 1748.0140 104.0448 -212257.8872 18196.9330 0.0000 0.0000 34719.3020 -155189.5386 301.1038 -189908.8406 -155102.2353 300.3064 -46.9965 -7.9247 562805.3229 1.7910 1.7690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100000 WRITING VELOCITIES TO RESTART FILE AT STEP 2100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5472.66 LDB: ============== END OF LOAD BALANCING =============== 5472.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5472.66 LDB: ============= START OF LOAD BALANCING ============== 5472.92 LDB: Largest compute 5794 load 0.020920 is 17.6% of average load 0.119055 LDB: Average compute 0.001342 is 1.1% of average load 0.119055 LDB: TIME 5472.92 LOAD: AVG 0.119055 MAX 0.161747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.004 MB LDB: TIME 5472.92 LOAD: AVG 0.119055 MAX 0.161747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.004 MB LDB: TIME 5472.92 LOAD: AVG 0.119055 MAX 0.161747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.004 MB LDB: ============== END OF LOAD BALANCING =============== 5472.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5472.93 PRESSURE: 2101000 480.409 5.95671 31.3057 5.95617 238.447 41.1265 31.3054 41.1283 10.9674 GPRESSURE: 2101000 470.345 48.9727 51.3257 -95.3309 311.537 105.552 25.9362 -14.9492 53.1003 PRESSAVG: 2101000 -20.1839 21.231 -34.2585 21.231 15.3464 -10.2282 -34.2585 -10.2282 2.55872 GPRESSAVG: 2101000 -20.5327 21.335 -34.2902 21.2728 15.3602 -10.083 -34.6356 -10.2241 2.77433 TIMING: 2101000 CPU: 5471.2, 0.00258207/step Wall: 5471.2, 0.00258207/step, 5.66549 hours remaining, 210.722656 MB of memory in use. ENERGY: 2101000 606.6697 1767.5534 1758.5085 106.2305 -212820.6248 18622.4283 0.0000 0.0000 34677.9690 -155281.2654 300.7453 -189959.2344 -155192.0797 299.9961 243.2745 278.3274 560453.4328 -0.7596 -0.7994 PRESSURE: 2102000 -233.81 23.563 -74.6738 23.5632 -101.957 -17.1257 -74.6728 -17.1265 -357.516 GPRESSURE: 2102000 -197.33 57.2361 -66.3334 -15.6427 -128.843 9.91642 -83.9572 -41.5458 -264.622 PRESSAVG: 2102000 -1.49577 7.1461 -2.82504 7.14615 -8.8486 -2.66752 -2.82505 -2.66755 4.58319 GPRESSAVG: 2102000 -1.22091 6.7516 -2.57044 7.72025 -8.81243 -2.20826 -2.59627 -2.99371 4.48522 TIMING: 2102000 CPU: 5473.76, 0.00255496/step Wall: 5473.76, 0.00255496/step, 5.60529 hours remaining, 210.722656 MB of memory in use. ENERGY: 2102000 618.2761 1806.9059 1735.9879 103.8554 -212161.2491 18118.7257 0.0000 0.0000 34721.4809 -155056.0172 301.1227 -189777.4981 -154966.6475 299.8640 -231.0943 -196.9318 562686.3081 -1.9204 -1.8494 PRESSURE: 2103000 -125.219 8.68241 19.2052 8.68196 95.8886 77.6715 19.2063 77.6728 218.97 GPRESSURE: 2103000 -98.8214 -30.9705 6.47678 6.78717 146.976 104.211 33.4956 94.4633 238.633 PRESSAVG: 2103000 6.33362 -21.0799 16.656 -21.0799 -0.299888 2.73169 16.656 2.73165 8.06337 GPRESSAVG: 2103000 6.46252 -20.9821 16.2409 -21.1615 -0.420908 2.44285 16.8425 2.84956 8.16344 TIMING: 2103000 CPU: 5476.31, 0.00255363/step Wall: 5476.31, 0.00255363/step, 5.60167 hours remaining, 210.722656 MB of memory in use. ENERGY: 2103000 581.1434 1856.0217 1775.1732 105.0184 -212275.1770 18305.8467 0.0000 0.0000 34326.1021 -155325.8716 297.6938 -189651.9737 -155226.5428 299.7046 63.2132 95.5959 562617.3237 4.6990 4.7350 PRESSURE: 2104000 50.2279 29.3327 23.5504 29.3324 -18.6394 -51.7086 23.5509 -51.7083 -34.5776 GPRESSURE: 2104000 58.4268 -19.141 34.769 4.71536 21.4567 6.2144 -20.8712 -52.4604 24.8454 PRESSAVG: 2104000 -14.2457 -28.1441 -1.29334 -28.1441 5.18676 9.18219 -1.29332 9.18218 17.8382 GPRESSAVG: 2104000 -14.3347 -27.8195 -1.32264 -28.543 5.38276 8.91974 -1.35723 9.32656 17.8743 TIMING: 2104000 CPU: 5478.87, 0.00255453/step Wall: 5478.87, 0.00255453/step, 5.60294 hours remaining, 210.722656 MB of memory in use. ENERGY: 2104000 582.4816 1805.6775 1757.5900 105.5840 -212179.7812 18146.5955 0.0000 0.0000 34182.9261 -155598.9265 296.4521 -189781.8526 -155511.2947 298.8440 -0.9964 34.9096 561039.2966 2.9264 2.9741 LDB: ============= START OF LOAD BALANCING ============== 5482.9 LDB: ============== END OF LOAD BALANCING =============== 5482.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5482.9 LDB: ============= START OF LOAD BALANCING ============== 5483.16 LDB: Largest compute 5795 load 0.021464 is 18.0% of average load 0.118977 LDB: Average compute 0.001345 is 1.1% of average load 0.118977 LDB: TIME 5483.16 LOAD: AVG 0.118977 MAX 0.16109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 5483.16 LOAD: AVG 0.118977 MAX 0.16109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: TIME 5483.16 LOAD: AVG 0.118977 MAX 0.16109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5483.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5483.17 PRESSURE: 2105000 -64.8947 20.872 -25.5829 20.87 17.1408 -18.1117 -25.584 -18.1113 17.8647 GPRESSURE: 2105000 -52.3376 -25.2979 -42.8423 -76.8185 62.1292 82.6396 -73.5811 2.97741 47.8475 PRESSAVG: 2105000 31.4581 16.0681 25.1524 16.0681 -4.94879 11.5412 25.1524 11.5411 -4.49438 GPRESSAVG: 2105000 31.568 15.3077 25.3327 16.3808 -4.76467 12.0144 25.2845 11.5838 -4.47166 TIMING: 2105000 CPU: 5481.44, 0.00257049/step Wall: 5481.44, 0.00257049/step, 5.63724 hours remaining, 210.722656 MB of memory in use. ENERGY: 2105000 572.5747 1739.6986 1767.5456 97.3603 -212514.7594 18356.2562 0.0000 0.0000 34410.7237 -155570.6002 298.4276 -189981.3240 -155477.1049 298.3013 -9.9630 19.2130 563826.7410 7.3383 7.4439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2105000 WRITING COORDINATES TO DCD FILE MD.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 -65.6463 20.1004 -69.1402 20.1002 -17.1868 -49.8615 -69.1413 -49.8629 -169.165 GPRESSURE: 2106000 -34.7954 71.8675 -77.0206 12.0925 -11.5344 -73.2334 -118.122 -0.905469 -114.262 PRESSAVG: 2106000 9.39424 5.21401 -18.2034 5.214 -10.5389 14.3941 -18.2033 14.3942 6.54454 GPRESSAVG: 2106000 9.42036 5.56045 -18.1596 4.93089 -10.8389 13.9771 -18.2963 14.4253 6.63907 TIMING: 2106000 CPU: 5484.02, 0.00258265/step Wall: 5484.02, 0.00258265/step, 5.66318 hours remaining, 211.050781 MB of memory in use. ENERGY: 2106000 622.0641 1777.2595 1746.3715 103.1245 -212425.0505 18146.0380 0.0000 0.0000 34419.8651 -155610.3277 298.5069 -190030.1928 -155522.2257 298.8474 -83.9993 -53.5304 561057.5225 1.8000 1.7402 PRESSURE: 2107000 -31.9878 -16.1749 69.236 -16.1744 -12.8295 -111.578 69.2353 -111.576 84.9901 GPRESSURE: 2107000 -1.89744 -11.8601 -2.71126 -58.249 27.5765 -0.63947 132.273 -122.559 111.663 PRESSAVG: 2107000 -22.5058 2.68746 15.692 2.6875 13.8658 9.60623 15.692 9.60626 8.56681 GPRESSAVG: 2107000 -22.7575 2.92865 15.6338 3.02549 14.0034 9.81659 15.4299 9.78739 8.43186 TIMING: 2107000 CPU: 5486.58, 0.00256351/step Wall: 5486.58, 0.00256351/step, 5.62049 hours remaining, 211.050781 MB of memory in use. ENERGY: 2107000 635.1859 1764.5534 1771.9475 103.6612 -212914.0997 18526.0468 0.0000 0.0000 34481.5956 -155631.1093 299.0423 -190112.7049 -155540.2194 298.6348 13.3909 45.7807 560331.9402 -0.0244 -0.1074 PRESSURE: 2108000 -112.623 3.54923 29.6569 3.55142 -130.331 152.123 29.6563 152.121 -86.09 GPRESSURE: 2108000 -59.8926 -54.5373 110.048 45.9946 -117.869 39.9012 4.26559 174.519 -66.1525 PRESSAVG: 2108000 25.9474 -28.9875 22.1945 -28.9875 -34.0583 -7.51083 22.1945 -7.51088 13.5468 GPRESSAVG: 2108000 26.4815 -29.1182 22.1053 -28.8141 -34.5513 -7.44691 22.6689 -7.87044 13.4027 TIMING: 2108000 CPU: 5489.14, 0.00256187/step Wall: 5489.14, 0.00256187/step, 5.6162 hours remaining, 211.050781 MB of memory in use. ENERGY: 2108000 598.0253 1834.1982 1753.5382 96.6531 -212633.2129 18168.9374 0.0000 0.0000 34602.9504 -155578.9103 300.0947 -190181.8607 -155484.5202 298.6567 -109.6814 -81.3048 560578.9853 1.8120 1.7776 LDB: ============= START OF LOAD BALANCING ============== 5493.18 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5493.18 LDB: =============== DONE WITH MIGRATION ================ 5493.18 LDB: ============= START OF LOAD BALANCING ============== 5493.44 LDB: Largest compute 5795 load 0.019955 is 16.7% of average load 0.119194 LDB: Average compute 0.001345 is 1.1% of average load 0.119194 LDB: TIME 5493.44 LOAD: AVG 0.119194 MAX 0.159518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.004 MB LDB: TIME 5493.44 LOAD: AVG 0.119194 MAX 0.159518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.207 MB LDB: TIME 5493.44 LOAD: AVG 0.119194 MAX 0.159518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5493.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5493.45 PRESSURE: 2109000 -231.482 -64.407 -64.9622 -64.4081 -317.313 -58.9976 -64.9626 -58.998 -10.4924 GPRESSURE: 2109000 -189.417 -58.2794 -119.291 -57.5805 -318.092 -50.4348 -117.137 -25.8534 47.1192 PRESSAVG: 2109000 4.50948 -31.316 -5.98798 -31.316 -7.06059 -21.02 -5.98796 -21.02 6.85915 GPRESSAVG: 2109000 4.15069 -31.2326 -6.20779 -31.3205 -6.88895 -21.1184 -6.35666 -21.0888 6.91614 TIMING: 2109000 CPU: 5491.72, 0.00257422/step Wall: 5491.72, 0.00257422/step, 5.64255 hours remaining, 210.722656 MB of memory in use. ENERGY: 2109000 623.0080 1815.9226 1766.1019 103.1105 -212557.8379 18102.3914 0.0000 0.0000 34367.0100 -155780.2935 298.0485 -190147.3035 -155688.0017 298.5416 -186.4291 -153.4633 560484.6702 1.4360 1.3926 WRITING COORDINATES TO DCD FILE MD.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: 2110000 -382.478 54.3597 120.682 54.3602 -198.615 17.7566 120.682 17.7562 -279.235 GPRESSURE: 2110000 -311.681 -93.1094 85.6752 191.386 -170.616 39.1401 167.048 17.838 -259.486 PRESSAVG: 2110000 -0.0251119 8.23008 10.9903 8.23011 8.09873 13.1656 10.9903 13.1656 -17.566 GPRESSAVG: 2110000 0.123423 7.81275 11.254 8.27908 8.0792 13.2087 11.1815 13.4742 -17.7394 TIMING: 2110000 CPU: 5494.32, 0.00260461/step Wall: 5494.32, 0.00260461/step, 5.70843 hours remaining, 210.921875 MB of memory 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 616.0818 1745.9183 1734.1975 108.3559 -212174.9619 17878.8617 0.0000 0.0000 34313.7068 -155777.8399 297.5863 -190091.5467 -155681.5873 298.1008 -286.7760 -247.2606 561658.2250 -3.1641 -3.1789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2110000 PRESSURE: 2111000 -190.07 -123.726 -36.5655 -123.726 43.1204 -79.9807 -36.5669 -79.9793 215.703 GPRESSURE: 2111000 -146.081 -63.4752 -63.2507 -191.15 77.7763 -72.4501 17.5622 -43.0678 240.826 PRESSAVG: 2111000 17.342 4.92218 -0.869437 4.92218 11.1296 -7.94821 -0.869431 -7.94823 -0.565245 GPRESSAVG: 2111000 17.06 5.05059 -0.930215 4.60062 11.1418 -8.25831 -0.80466 -8.0284 -0.383156 TIMING: 2111000 CPU: 5496.88, 0.00256076/step Wall: 5496.88, 0.00256076/step, 5.61161 hours remaining, 210.921875 MB of memory in use. ENERGY: 2111000 599.1547 1803.2592 1740.1375 92.8078 -212859.6183 18329.6833 0.0000 0.0000 34520.7183 -155773.8576 299.3816 -190294.5758 -155675.1010 298.6160 22.9177 57.5072 561461.3462 9.3021 9.2729 PRESSURE: 2112000 37.7956 -92.95 60.3507 -92.9501 33.812 -13.101 60.3499 -13.1003 -206.588 GPRESSURE: 2112000 33.3044 -3.85187 50.3932 -108.047 88.0774 -104.19 8.61252 4.66747 -156.856 PRESSAVG: 2112000 -9.51932 1.12477 -1.99318 1.12475 -18.9163 -3.92464 -1.99316 -3.92465 24.368 GPRESSAVG: 2112000 -9.59992 1.26897 -1.59258 1.20546 -18.7044 -4.0245 -2.70399 -3.77892 24.1892 TIMING: 2112000 CPU: 5499.44, 0.00255522/step Wall: 5499.44, 0.00255522/step, 5.59877 hours remaining, 210.921875 MB of memory in use. ENERGY: 2112000 622.9588 1791.5945 1769.7322 97.5506 -212476.1651 18254.1393 0.0000 0.0000 34672.8723 -155267.3173 300.7011 -189940.1896 -155175.8577 298.3810 -44.9936 -11.8247 561948.4622 -1.3559 -1.3717 LDB: ============= START OF LOAD BALANCING ============== 5503.47 LDB: ============== END OF LOAD BALANCING =============== 5503.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5503.48 LDB: ============= START OF LOAD BALANCING ============== 5503.73 LDB: Largest compute 5794 load 0.021239 is 17.8% of average load 0.119071 LDB: Average compute 0.001338 is 1.1% of average load 0.119071 LDB: TIME 5503.74 LOAD: AVG 0.119071 MAX 0.159873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.234 MB LDB: TIME 5503.74 LOAD: AVG 0.119071 MAX 0.159873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: TIME 5503.74 LOAD: AVG 0.119071 MAX 0.159873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5503.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5503.74 PRESSURE: 2113000 -54.8047 -10.5472 -171.159 -10.5461 286.884 168.884 -171.159 168.883 11.5637 GPRESSURE: 2113000 -10.3909 109.447 -186.326 -50.3639 244.085 145.869 -143.26 164.725 104.53 PRESSAVG: 2113000 -30.9975 15.3329 -24.0171 15.3329 18.8931 9.50276 -24.0171 9.50276 13.2461 GPRESSAVG: 2113000 -30.7206 15.1272 -24.8432 15.3351 18.8132 9.17703 -23.6899 9.51212 13.2901 TIMING: 2113000 CPU: 5502.02, 0.00258208/step Wall: 5502.02, 0.00258208/step, 5.65691 hours remaining, 211.234375 MB of memory in use. ENERGY: 2113000 597.6122 1770.1219 1760.1640 107.8747 -212732.7513 18534.1117 0.0000 0.0000 34537.9387 -155424.9281 299.5309 -189962.8668 -155326.4543 299.2867 81.2142 112.7413 560575.1380 0.3806 0.4609 PRESSURE: 2114000 -76.5304 -15.1539 -76.0673 -15.153 -23.6788 46.2607 -76.0671 46.2601 -6.73055 GPRESSURE: 2114000 -55.189 -15.0629 -114.22 -33.2986 11.836 88.4137 -22.1561 25.4391 31.253 PRESSAVG: 2114000 -21.305 10.4444 -20.4047 10.4444 4.35304 10.782 -20.4047 10.782 7.66496 GPRESSAVG: 2114000 -21.7422 10.6081 -20.16 10.361 4.57016 10.9326 -20.4426 10.8372 7.75971 TIMING: 2114000 CPU: 5504.58, 0.00256175/step Wall: 5504.58, 0.00256175/step, 5.61165 hours remaining, 211.234375 MB of memory in use. ENERGY: 2114000 599.4043 1808.1493 1740.9256 104.0078 -212209.8754 18154.6705 0.0000 0.0000 34475.7221 -155326.9958 298.9913 -189802.7179 -155231.6665 298.5664 -35.6466 -4.0334 561408.3186 -3.0957 -3.1374 PRESSURE: 2115000 68.9103 -8.2111 -17.0376 -8.21043 -64.5744 222.5 -17.0378 222.499 -234.317 GPRESSURE: 2115000 109.358 -63.7191 14.7317 -19.2936 -19.6087 235.156 8.08123 144.308 -233.699 PRESSAVG: 2115000 18.7355 11.8822 8.20167 11.8822 -13.7075 2.48344 8.20163 2.48339 -7.5537 GPRESSAVG: 2115000 19.0396 11.718 8.01233 11.8083 -13.7889 2.08145 8.08475 2.55799 -7.64547 TIMING: 2115000 CPU: 5507.14, 0.0025618/step Wall: 5507.14, 0.0025618/step, 5.61106 hours remaining, 211.234375 MB of memory in use. ENERGY: 2115000 609.7627 1742.5971 1761.7795 102.2525 -212472.0420 18394.8990 0.0000 0.0000 34638.7495 -155222.0017 300.4052 -189860.7511 -155130.3740 299.0739 -76.6605 -47.9831 562049.5352 -0.8419 -0.7983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2115000 WRITING COORDINATES TO DCD FILE MD.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 160.547 56.6853 80.5311 56.6852 176.837 -26.2451 80.5319 -26.2433 29.6792 GPRESSURE: 2116000 236.561 80.5102 72.4801 47.0864 144.198 -72.6847 -17.4071 22.2384 91.8994 PRESSAVG: 2116000 3.2013 11.0837 1.26766 11.0837 38.9368 7.11683 1.26767 7.11684 -47.2252 GPRESSAVG: 2116000 3.25091 11.4673 1.75418 11.2628 38.8066 7.36495 1.18899 6.54009 -47.2287 TIMING: 2116000 CPU: 5509.72, 0.0025782/step Wall: 5509.72, 0.0025782/step, 5.64625 hours remaining, 211.234375 MB of memory in use. ENERGY: 2116000 629.5131 1736.1924 1730.5870 109.2164 -212310.4792 18435.7907 0.0000 0.0000 34427.7245 -155241.4552 298.5751 -189669.1796 -155153.1256 299.6999 122.3545 157.5526 560791.4193 -1.6957 -1.7237 LDB: ============= START OF LOAD BALANCING ============== 5513.76 LDB: ============== END OF LOAD BALANCING =============== 5513.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5513.76 LDB: ============= START OF LOAD BALANCING ============== 5514.01 LDB: Largest compute 5794 load 0.020601 is 17.3% of average load 0.119066 LDB: Average compute 0.001344 is 1.1% of average load 0.119066 LDB: TIME 5514.02 LOAD: AVG 0.119066 MAX 0.159329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.004 MB LDB: TIME 5514.02 LOAD: AVG 0.119066 MAX 0.159329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.203 MB LDB: TIME 5514.02 LOAD: AVG 0.119066 MAX 0.159329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.203 MB LDB: ============== END OF LOAD BALANCING =============== 5514.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5514.02 PRESSURE: 2117000 54.8429 14.4272 58.6405 14.4274 -7.44282 0.668611 58.64 0.668679 -152.477 GPRESSURE: 2117000 38.4152 -36.6549 104.347 31.6096 70.0711 50.9693 6.84747 -40.3921 -122.382 PRESSAVG: 2117000 -19.6349 15.6011 11.2153 15.601 -13.5353 -23.6596 11.2153 -23.6596 30.8651 GPRESSAVG: 2117000 -19.9045 15.6281 11.121 15.3799 -13.3434 -23.492 11.6647 -23.0405 31.1103 TIMING: 2117000 CPU: 5512.3, 0.00257523/step Wall: 5512.3, 0.00257523/step, 5.63904 hours remaining, 212.003906 MB of memory in use. ENERGY: 2117000 605.1848 1752.4417 1737.0709 96.8451 -212200.8050 18328.0208 0.0000 0.0000 34350.1033 -155331.1385 297.9019 -189681.2418 -155231.7344 299.0891 -35.0258 -4.6318 562255.2989 -0.7684 -0.7125 PRESSURE: 2118000 -23.4081 202.786 -174.666 202.786 16.7602 155.493 -174.666 155.491 -338.981 GPRESSURE: 2118000 11.0049 127.264 -187.156 165.058 59.5188 29.4814 -137.491 138.474 -312.844 PRESSAVG: 2118000 -3.15051 -24.8412 -6.04113 -24.8412 -7.2825 25.7096 -6.04116 25.7095 10.815 GPRESSAVG: 2118000 -2.69627 -25.0622 -5.98268 -25.0023 -7.68392 25.4218 -5.8783 25.3379 10.6342 TIMING: 2118000 CPU: 5514.85, 0.00255279/step Wall: 5514.85, 0.00255279/step, 5.5892 hours remaining, 212.003906 MB of memory in use. ENERGY: 2118000 605.7233 1754.1883 1746.9877 110.5022 -212257.6787 18179.4923 0.0000 0.0000 34424.3790 -155436.4059 298.5461 -189860.7849 -155347.0155 299.2987 -115.2097 -80.7733 563387.9168 0.1273 0.0847 PRESSURE: 2119000 52.6112 0.993635 75.3672 0.99411 109.75 44.4868 75.3669 44.4866 -128.986 GPRESSURE: 2119000 97.5487 -2.8906 100.74 21.124 152.896 72.2272 61.2127 51.9626 -118.712 PRESSAVG: 2119000 2.59527 -11.7475 -11.5911 -11.7475 36.8076 13.0407 -11.5911 13.0407 -39.4578 GPRESSAVG: 2119000 2.38326 -11.5787 -11.4561 -11.6282 37.0139 13.4362 -11.5303 12.9716 -39.6494 TIMING: 2119000 CPU: 5517.4, 0.00255292/step Wall: 5517.4, 0.00255292/step, 5.58878 hours remaining, 212.003906 MB of memory in use. ENERGY: 2119000 579.3514 1797.1571 1756.2312 104.9455 -212318.5373 18224.6710 0.0000 0.0000 34666.0146 -155190.1665 300.6417 -189856.1811 -155093.0057 299.8188 11.1250 43.9108 562313.0166 -0.0183 -0.0841 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 2120000 -49.7167 -10.2268 -68.315 -10.2281 -14.9816 -32.4113 -68.3156 -32.4098 46.8414 GPRESSURE: 2120000 12.0752 -14.1587 -12.7722 -0.706645 -13.6709 -48.723 -72.6948 81.4541 78.7168 PRESSAVG: 2120000 0.576984 -12.9942 -18.5076 -12.9942 29.8957 -5.41776 -18.5076 -5.41778 -42.7426 GPRESSAVG: 2120000 0.765067 -12.7414 -18.7771 -12.8337 29.8948 -5.46106 -18.7363 -5.22552 -42.8165 TIMING: 2120000 CPU: 5519.98, 0.00257525/step Wall: 5519.98, 0.00257525/step, 5.63693 hours remaining, 212.003906 MB of memory 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 581.5537 1813.3787 1761.4382 107.8570 -212424.6516 18251.7299 0.0000 0.0000 34887.0747 -155021.6195 302.5588 -189908.6942 -154922.8381 300.1522 -5.9523 25.7070 561647.7716 -4.0900 -4.0522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2120000 LDB: ============= START OF LOAD BALANCING ============== 5524.02 LDB: ============== END OF LOAD BALANCING =============== 5524.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5524.02 LDB: ============= START OF LOAD BALANCING ============== 5524.27 LDB: Largest compute 5794 load 0.022553 is 18.9% of average load 0.119153 LDB: Average compute 0.001344 is 1.1% of average load 0.119153 LDB: TIME 5524.28 LOAD: AVG 0.119153 MAX 0.160811 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 5524.28 LOAD: AVG 0.119153 MAX 0.160811 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: TIME 5524.28 LOAD: AVG 0.119153 MAX 0.160811 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: ============== END OF LOAD BALANCING =============== 5524.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5524.28 PRESSURE: 2121000 -245.269 -30.5046 -9.28854 -30.5045 -287.921 12.7711 -9.28836 12.7692 -34.4428 GPRESSURE: 2121000 -195.874 -47.0383 -29.8637 -61.0418 -266.476 9.36605 -77.6798 -26.299 -15.466 PRESSAVG: 2121000 -4.61841 3.32603 27.6653 3.326 3.80646 17.2539 27.6654 17.2538 3.74317 GPRESSAVG: 2121000 -5.00321 2.951 27.6758 3.56587 3.81414 17.0515 27.7754 17.0208 4.09895 TIMING: 2121000 CPU: 5522.55, 0.00256812/step Wall: 5522.55, 0.00256812/step, 5.62062 hours remaining, 210.722656 MB of memory in use. ENERGY: 2121000 607.0877 1762.4748 1769.5287 90.0463 -212104.6791 18093.2577 0.0000 0.0000 34454.1235 -155328.1603 298.8040 -189782.2838 -155235.1709 299.4617 -189.2109 -159.2720 562422.6088 0.9771 0.9700 PRESSURE: 2122000 -237.249 -152.581 54.1413 -152.581 -81.6032 2.70946 54.1411 2.71008 -217.147 GPRESSURE: 2122000 -179.764 -106.486 68.6046 -54.8043 -92.9046 31.7484 54.134 -80.0443 -152.267 PRESSAVG: 2122000 3.72257 -38.7852 11.2439 -38.7852 2.21425 14.7897 11.2439 14.7897 -11.3217 GPRESSAVG: 2122000 4.0623 -38.7932 11.2972 -38.5351 2.11735 14.6306 10.6677 15.0162 -11.713 TIMING: 2122000 CPU: 5525.1, 0.00254922/step Wall: 5525.1, 0.00254922/step, 5.57854 hours remaining, 210.722656 MB of memory in use. ENERGY: 2122000 615.9157 1749.0022 1779.0679 103.1850 -211907.5667 17987.8725 0.0000 0.0000 34416.4581 -155256.0654 298.4774 -189672.5234 -155161.5697 299.1971 -178.6666 -141.6452 560904.9518 -1.7950 -1.8444 PRESSURE: 2123000 307.41 21.0745 -117.525 21.0759 126.378 70.5246 -117.526 70.5241 -78.4721 GPRESSURE: 2123000 327.219 56.9755 -111.327 14.0092 186.707 85.4791 -96.2978 89.4905 -47.3793 PRESSAVG: 2123000 -11.2282 -9.44972 -0.422146 -9.44976 32.882 3.66777 -0.422168 3.66776 5.16233 GPRESSAVG: 2123000 -11.2733 -9.6961 -0.759714 -9.39934 32.9638 3.92427 -0.123401 3.08628 5.11538 TIMING: 2123000 CPU: 5527.65, 0.00255418/step Wall: 5527.65, 0.00255418/step, 5.5887 hours remaining, 210.722656 MB of memory in use. ENERGY: 2123000 560.9251 1739.3519 1761.9034 95.2082 -212541.8623 18426.0193 0.0000 0.0000 34299.0328 -155659.4216 297.4590 -189958.4545 -155559.5959 298.7742 118.4386 155.5158 559751.1082 8.9387 8.9353 PRESSURE: 2124000 -185.815 164.271 94.4694 164.272 76.4469 92.7669 94.4706 92.7678 -121.412 GPRESSURE: 2124000 -179.528 119.48 68.5266 129.046 68.9171 235.915 53.1978 100.546 -27.7107 PRESSAVG: 2124000 -22.6471 -15.787 -28.2924 -15.787 3.07196 23.7524 -28.2924 23.7524 10.8665 GPRESSAVG: 2124000 -22.5869 -16.0107 -28.1701 -15.8762 2.94756 23.6792 -28.6142 24.1338 11.0183 TIMING: 2124000 CPU: 5530.2, 0.00255057/step Wall: 5530.2, 0.00255057/step, 5.58007 hours remaining, 210.722656 MB of memory in use. ENERGY: 2124000 609.1509 1787.9056 1792.2791 106.0581 -212667.7004 18295.8971 0.0000 0.0000 34626.9677 -155449.4420 300.3030 -190076.4096 -155358.8034 298.8828 -76.9267 -46.1072 560845.8187 -2.9029 -2.8737 LDB: ============= START OF LOAD BALANCING ============== 5534.23 LDB: ============== END OF LOAD BALANCING =============== 5534.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5534.24 LDB: ============= START OF LOAD BALANCING ============== 5534.49 LDB: Largest compute 5794 load 0.020901 is 17.5% of average load 0.119095 LDB: Average compute 0.001347 is 1.1% of average load 0.119095 LDB: TIME 5534.49 LOAD: AVG 0.119095 MAX 0.163115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.285 MB LDB: TIME 5534.5 LOAD: AVG 0.119095 MAX 0.163115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.488 MB LDB: TIME 5534.5 LOAD: AVG 0.119095 MAX 0.163115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5534.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5534.5 PRESSURE: 2125000 45.7162 -108.217 121.706 -108.218 114.957 203.252 121.707 203.253 1.7831 GPRESSURE: 2125000 133.682 -97.5417 164.318 -124.208 166.939 208.9 103.468 182.975 -29.9084 PRESSAVG: 2125000 32.6405 -27.9183 0.235377 -27.9184 3.09913 21.1061 0.235408 21.1062 -18.4695 GPRESSAVG: 2125000 32.86 -27.4029 0.26418 -28.288 3.25569 21.1633 0.576686 20.6477 -18.8717 TIMING: 2125000 CPU: 5532.77, 0.00257009/step Wall: 5532.77, 0.00257009/step, 5.62207 hours remaining, 210.519531 MB of memory in use. ENERGY: 2125000 619.1345 1813.4966 1748.5808 107.0943 -212357.5709 18258.6799 0.0000 0.0000 34538.0506 -155272.5342 299.5319 -189810.5848 -155181.8857 298.9768 54.1522 90.2374 561722.8327 5.7567 5.7480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2125000 WRITING COORDINATES TO DCD FILE MD.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 -56.4525 -24.0526 19.0576 -24.0524 244.546 203.112 19.058 203.113 125.657 GPRESSURE: 2126000 59.7944 31.0823 25.6253 50.8075 276.463 190.916 64.0936 204.869 78.5018 PRESSAVG: 2126000 40.0427 -37.3998 33.6704 -37.3997 -48.7915 28.1982 33.6704 28.1982 11.3882 GPRESSAVG: 2126000 39.829 -37.7393 33.672 -37.3634 -48.6598 28.2044 33.3084 28.0253 11.603 TIMING: 2126000 CPU: 5536.17, 0.00339734/step Wall: 5536.17, 0.00339734/step, 7.43073 hours remaining, 210.519531 MB of memory in use. ENERGY: 2126000 597.5445 1767.1706 1771.0037 99.1969 -212771.0287 18484.9095 0.0000 0.0000 34503.2355 -155547.9681 299.2300 -190051.2035 -155456.1806 298.7669 104.5838 138.2529 560728.9794 0.8798 0.9241 PRESSURE: 2127000 190.155 -202.82 -56.021 -202.821 240.191 -94.6357 -56.0212 -94.6331 -49.9486 GPRESSURE: 2127000 227.893 -117.933 21.6763 -199.245 266.716 -138.204 -47.0998 -98.2962 -6.40987 PRESSAVG: 2127000 18.2597 -37.1334 -5.21255 -37.1334 1.20648 -13.7624 -5.21256 -13.7624 -11.6222 GPRESSAVG: 2127000 18.3049 -37.0913 -4.93848 -37.1389 1.17959 -13.9103 -4.86343 -13.747 -11.631 TIMING: 2127000 CPU: 5538.72, 0.0025513/step Wall: 5538.72, 0.0025513/step, 5.57956 hours remaining, 210.519531 MB of memory in use. ENERGY: 2127000 617.0975 1760.3507 1751.6646 100.5897 -212661.6873 18419.8928 0.0000 0.0000 34534.8559 -155477.2362 299.5042 -190012.0921 -155388.4533 298.4606 126.7993 162.7333 559183.4201 2.6146 2.6179 PRESSURE: 2128000 26.329 10.7726 -53.8359 10.772 -180.256 102.578 -53.8356 102.577 -255.746 GPRESSURE: 2128000 58.3582 -55.985 18.92 93.1552 -158.487 76.9839 -102.914 124.575 -211.688 PRESSAVG: 2128000 1.17542 3.94889 1.67208 3.94889 5.87734 -22.5446 1.6721 -22.5445 -11.1089 GPRESSAVG: 2128000 1.29299 4.11734 1.77899 3.68735 6.03974 -22.7295 1.52221 -22.0688 -11.252 TIMING: 2128000 CPU: 5541.26, 0.0025441/step Wall: 5541.26, 0.0025441/step, 5.56311 hours remaining, 210.519531 MB of memory in use. ENERGY: 2128000 637.7160 1767.5805 1742.5579 92.7176 -212498.4761 18197.0018 0.0000 0.0000 34555.2030 -155505.6994 299.6806 -190060.9024 -155411.7642 299.0570 -136.5578 -103.9388 561460.8535 -1.3521 -1.3064 LDB: ============= START OF LOAD BALANCING ============== 5545.29 LDB: ============== END OF LOAD BALANCING =============== 5545.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5545.3 LDB: ============= START OF LOAD BALANCING ============== 5545.55 LDB: Largest compute 5794 load 0.022153 is 18.6% of average load 0.119132 LDB: Average compute 0.001341 is 1.1% of average load 0.119132 LDB: TIME 5545.56 LOAD: AVG 0.119132 MAX 0.160979 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.551 MB LDB: TIME 5545.56 LOAD: AVG 0.119132 MAX 0.160979 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 5545.56 LOAD: AVG 0.119132 MAX 0.160979 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: ============== END OF LOAD BALANCING =============== 5545.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5545.56 PRESSURE: 2129000 -307.228 136.803 -260.87 136.804 72.5832 -17.2198 -260.87 -17.2214 -228.573 GPRESSURE: 2129000 -279.567 234.936 -203.925 126.408 104.438 -51.3116 -219.316 53.6646 -199.037 PRESSAVG: 2129000 14.1291 -16.9313 -32.1376 -16.9313 8.85389 8.8832 -32.1376 8.88321 -6.56454 GPRESSAVG: 2129000 14.0446 -17.0729 -32.1821 -16.3639 8.86841 9.40911 -32.3126 8.49184 -6.45352 TIMING: 2129000 CPU: 5543.82, 0.00256056/step Wall: 5543.82, 0.00256056/step, 5.59839 hours remaining, 211.746094 MB of memory in use. ENERGY: 2129000 642.8141 1789.3161 1765.3824 105.1130 -212066.7683 18025.6319 0.0000 0.0000 34470.4351 -155268.0756 298.9455 -189738.5107 -155175.0850 299.1021 -154.4060 -124.7221 561311.0042 5.4728 5.4865 WRITING COORDINATES TO DCD FILE MD.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: 2130000 21.8707 -26.5427 55.736 -26.5421 -304.373 164.424 55.7357 164.425 59.2567 GPRESSURE: 2130000 69.4125 28.8519 137.88 -87.8906 -266.68 142.777 76.1437 187.917 75.5071 PRESSAVG: 2130000 29.2156 -12.0252 17.2436 -12.0252 -13.9003 17.9547 17.2436 17.9547 -17.8848 GPRESSAVG: 2130000 29.1764 -11.5528 17.5608 -12.0072 -13.8885 17.8537 17.7131 18.036 -17.7245 TIMING: 2130000 CPU: 5546.4, 0.00257223/step Wall: 5546.4, 0.00257223/step, 5.62318 hours remaining, 212.074219 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: 2130000 597.1931 1819.6119 1749.8421 109.2368 -212524.4027 18082.2198 0.0000 0.0000 34705.8768 -155460.4222 300.9874 -190166.2990 -155363.5843 299.6435 -74.4152 -40.5868 561261.1236 -0.8565 -0.8122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2130000 PRESSURE: 2131000 -19.2232 93.1515 77.4499 93.1507 -15.5537 35.6735 77.4515 35.6748 -110.592 GPRESSURE: 2131000 26.1531 65.6884 43.6982 152.012 -40.7461 0.258456 58.8127 22.6089 -26.5435 PRESSAVG: 2131000 23.0069 -35.3974 14.8415 -35.3974 -16.7969 15.6625 14.8415 15.6625 -20.5431 GPRESSAVG: 2131000 23.0457 -35.6827 14.981 -35.5647 -16.5476 15.4706 14.3056 15.892 -20.4585 TIMING: 2131000 CPU: 5548.95, 0.00254941/step Wall: 5548.95, 0.00254941/step, 5.57259 hours remaining, 212.074219 MB of memory in use. ENERGY: 2131000 599.3799 1720.3744 1743.5528 94.7984 -212414.8330 18362.6138 0.0000 0.0000 34341.3376 -155552.7760 297.8259 -189894.1136 -155463.6780 298.7953 -48.4561 -13.7122 563892.0543 -4.7777 -4.6535 PRESSURE: 2132000 -47.1253 87.9584 174.383 87.9587 95.3433 -56.7473 174.382 -56.7475 -83.4868 GPRESSURE: 2132000 14.2348 164.603 263.172 102.517 148.913 -70.3319 47.0903 -68.991 -84.8997 PRESSAVG: 2132000 33.993 -14.0993 11.8104 -14.0994 17.8678 4.21874 11.8104 4.2188 -64.2184 GPRESSAVG: 2132000 33.9624 -14.4374 12.1768 -13.7291 17.7521 4.61378 12.3033 4.13832 -64.1765 TIMING: 2132000 CPU: 5551.49, 0.00254844/step Wall: 5551.49, 0.00254844/step, 5.56976 hours remaining, 212.074219 MB of memory in use. ENERGY: 2132000 590.1277 1839.5897 1734.2169 94.2266 -212849.4091 18352.0293 0.0000 0.0000 34417.5317 -155821.6872 298.4867 -190239.2189 -155730.2387 297.8828 -11.7563 26.0827 560086.9789 -4.1192 -4.1540 LDB: ============= START OF LOAD BALANCING ============== 5555.53 LDB: ============== END OF LOAD BALANCING =============== 5555.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5555.53 LDB: ============= START OF LOAD BALANCING ============== 5555.78 LDB: Largest compute 5794 load 0.023295 is 19.6% of average load 0.119066 LDB: Average compute 0.001339 is 1.1% of average load 0.119066 LDB: TIME 5555.79 LOAD: AVG 0.119066 MAX 0.161917 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.211 MB LDB: TIME 5555.79 LOAD: AVG 0.119066 MAX 0.161917 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.211 MB LDB: TIME 5555.79 LOAD: AVG 0.119066 MAX 0.161917 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5555.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5555.8 PRESSURE: 2133000 -31.4144 -65.8312 -26.2324 -65.8329 -23.2308 -0.612922 -26.2334 -0.614711 -182.051 GPRESSURE: 2133000 23.11 -52.5178 -67.9774 -43.0257 14.7161 -77.8915 -57.6051 -7.34845 -168.881 PRESSAVG: 2133000 -6.98228 11.2277 -11.527 11.2277 1.51893 -2.0654 -11.527 -2.06543 17.8643 GPRESSAVG: 2133000 -6.60497 11.3899 -11.8096 11.2784 1.35504 -1.88682 -11.7612 -2.65625 17.817 TIMING: 2133000 CPU: 5554.06, 0.00256575/step Wall: 5554.06, 0.00256575/step, 5.60687 hours remaining, 210.980469 MB of memory in use. ENERGY: 2133000 591.8308 1766.7381 1752.6393 95.1630 -212284.2946 18208.6490 0.0000 0.0000 34563.9794 -155305.2949 299.7568 -189869.2743 -155208.2371 298.8798 -78.8986 -43.6849 561054.7870 4.1337 4.1890 PRESSURE: 2134000 360.493 6.94088 33.351 6.94085 79.538 48.0438 33.3504 48.0433 314.172 GPRESSURE: 2134000 393.424 -10.0554 74.8161 -57.293 94.5432 128.431 -47.4534 4.97127 359.214 PRESSAVG: 2134000 -26.0143 10.9444 -23.7383 10.9445 -5.6855 22.2467 -23.7383 22.2466 26.5803 GPRESSAVG: 2134000 -25.91 11.068 -23.4281 10.5757 -5.86818 22.623 -23.6192 22.2252 26.6197 TIMING: 2134000 CPU: 5556.61, 0.00255181/step Wall: 5556.61, 0.00255181/step, 5.57571 hours remaining, 210.980469 MB of memory in use. ENERGY: 2134000 599.6085 1763.8882 1771.8179 112.1348 -212790.9239 18737.1501 0.0000 0.0000 34664.4407 -155141.8837 300.6280 -189806.3244 -155048.2357 299.4980 251.4009 282.3936 562300.9699 -1.7065 -1.7195 WRITING VELOCITIES TO RESTART FILE AT STEP 2135000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2135000 WRITING COORDINATES TO RESTART FILE AT STEP 2135000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2135000 -63.2499 -149.491 -182.45 -149.492 -197.198 -12.7714 -182.45 -12.7713 -45.086 GPRESSURE: 2135000 -26.665 -119.146 -138.749 -149.998 -103.455 5.29848 -180.576 -11.5453 -61.0592 PRESSAVG: 2135000 -8.20479 -13.9458 -23.3179 -13.9458 -11.2406 8.02143 -23.3179 8.02141 25.704 GPRESSAVG: 2135000 -8.38953 -13.7738 -23.504 -14.0592 -11.276 7.91304 -23.3145 8.05262 26.0276 TIMING: 2135000 CPU: 5559.18, 0.00257181/step Wall: 5559.18, 0.00257181/step, 5.61868 hours remaining, 210.980469 MB of memory in use. ENERGY: 2135000 618.5300 1812.9453 1734.5131 102.7423 -212524.9390 18211.6542 0.0000 0.0000 34550.1941 -155494.3601 299.6372 -190044.5542 -155396.7898 299.6639 -101.8445 -63.7264 560218.0164 2.0862 2.1207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2135000 PRESSURE: 2136000 278.217 78.2497 35.6762 78.2493 27.0852 -38.9014 35.6756 -38.9023 93.5805 GPRESSURE: 2136000 297.118 50.6282 21.3315 6.07924 34.2181 -38.5033 64.5586 -43.1626 163.173 PRESSAVG: 2136000 -24.3454 -43.918 2.59654 -43.9181 13.0256 -21.2154 2.59657 -21.2153 1.54075 GPRESSAVG: 2136000 -24.207 -43.8718 2.13163 -44.0661 13.1823 -21.1544 3.04444 -21.0382 1.38753 TIMING: 2136000 CPU: 5561.74, 0.00255753/step Wall: 5561.74, 0.00255753/step, 5.58678 hours remaining, 210.980469 MB of memory in use. ENERGY: 2136000 627.5915 1751.2613 1752.7821 99.8035 -212512.9047 18471.6193 0.0000 0.0000 34388.5100 -155421.3370 298.2350 -189809.8470 -155321.7941 299.0028 132.9609 164.8362 560974.8484 -3.2597 -3.2124 LDB: ============= START OF LOAD BALANCING ============== 5565.77 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5565.77 LDB: =============== DONE WITH MIGRATION ================ 5565.77 LDB: ============= START OF LOAD BALANCING ============== 5566.03 LDB: Largest compute 5794 load 0.021449 is 18.0% of average load 0.119099 LDB: Average compute 0.001345 is 1.1% of average load 0.119099 LDB: TIME 5566.03 LOAD: AVG 0.119099 MAX 0.160274 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.781 MB LDB: TIME 5566.03 LOAD: AVG 0.119099 MAX 0.160274 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.98 MB LDB: TIME 5566.03 LOAD: AVG 0.119099 MAX 0.160274 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5566.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5566.04 PRESSURE: 2137000 79.5522 6.29025 -41.5625 6.29078 -207.578 -67.8885 -41.5629 -67.8882 116.522 GPRESSURE: 2137000 177.48 24.9614 17.0076 -65.5729 -215.588 8.85161 -151.204 -78.8557 131.579 PRESSAVG: 2137000 -2.64068 -14.0638 23.0187 -14.0637 -32.7339 -12.294 23.0188 -12.294 24.0849 GPRESSAVG: 2137000 -2.56684 -14.2142 23.1487 -13.8933 -32.3285 -12.3068 22.4816 -12.1279 23.8853 TIMING: 2137000 CPU: 5564.31, 0.00256436/step Wall: 5564.31, 0.00256436/step, 5.60098 hours remaining, 211.746094 MB of memory in use. ENERGY: 2137000 572.7371 1848.4233 1722.3039 102.8145 -212446.6349 18285.6131 0.0000 0.0000 34523.7626 -155390.9805 299.4080 -189914.7431 -155295.8353 299.1819 -3.8349 31.1571 561399.8244 -3.7632 -3.6700 PRESSURE: 2138000 114.395 -84.1132 122.894 -84.1129 -249.347 -49.5946 122.894 -49.5953 -38.6099 GPRESSURE: 2138000 113.135 -89.2312 171.144 -101.303 -150.225 -103.167 95.2906 -143.111 -40.8293 PRESSAVG: 2138000 0.120198 -40.6247 12.2994 -40.6248 -34.873 2.11739 12.2993 2.11743 25.2114 GPRESSAVG: 2138000 0.110025 -40.3127 12.6949 -40.6441 -35.176 2.25239 12.2987 2.22271 25.5759 TIMING: 2138000 CPU: 5566.85, 0.00254774/step Wall: 5566.85, 0.00254774/step, 5.56398 hours remaining, 211.746094 MB of memory in use. ENERGY: 2138000 589.4208 1785.3970 1711.5818 94.6303 -212153.5078 18194.6412 0.0000 0.0000 34803.4601 -154974.3766 301.8337 -189777.8368 -154880.1805 299.5266 -57.8539 -25.9731 562572.5043 -3.1805 -3.1634 PRESSURE: 2139000 -193.929 20.6848 -1.36536 20.6844 46.3919 88.9621 -1.36507 88.9605 79.2454 GPRESSURE: 2139000 -160.636 88.9796 -94.1406 -63.1472 85.2466 74.1128 75.2101 65.7734 100.881 PRESSAVG: 2139000 -1.08342 1.58531 -11.0885 1.58527 -2.36621 31.0727 -11.0885 31.0726 21.5453 GPRESSAVG: 2139000 -1.25179 1.64652 -11.7935 1.24111 -2.34281 30.9006 -10.8349 30.893 21.6167 TIMING: 2139000 CPU: 5569.41, 0.00255491/step Wall: 5569.41, 0.00255491/step, 5.57892 hours remaining, 211.746094 MB of memory in use. ENERGY: 2139000 634.5311 1773.6603 1738.6137 114.2157 -212398.5123 18290.7900 0.0000 0.0000 34812.3436 -155034.3578 301.9107 -189846.7014 -154946.2326 300.4321 -22.7639 8.4974 561207.7142 6.0319 6.0074 PRESSURE: 2140000 85.8068 65.0426 65.6425 65.0439 59.53 91.6217 65.6426 91.6206 -72.4946 GPRESSURE: 2140000 112.637 18.7777 5.08439 152.557 60.1169 88.7876 26.0324 62.1522 -5.58066 PRESSAVG: 2140000 23.9322 8.44134 15.328 8.44134 -40.8105 7.25801 15.328 7.25801 9.70779 GPRESSAVG: 2140000 24.2736 8.88409 15.6537 8.61357 -40.6691 7.08638 14.8175 7.31488 9.53346 TIMING: 2140000 CPU: 5571.96, 0.00255587/step Wall: 5571.96, 0.00255587/step, 5.58032 hours remaining, 211.746094 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: 2140000 598.0927 1791.3622 1720.1629 109.7116 -212170.3077 18310.1959 0.0000 0.0000 34436.3996 -155204.3829 298.6503 -189640.7825 -155114.3632 299.9532 24.2807 55.7245 560486.8995 -2.3902 -2.2874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2140000 WRITING COORDINATES TO DCD FILE MD.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 ============== 5576.08 LDB: ============== END OF LOAD BALANCING =============== 5576.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5576.09 LDB: ============= START OF LOAD BALANCING ============== 5576.34 LDB: Largest compute 5787 load 0.019847 is 16.7% of average load 0.119081 LDB: Average compute 0.001339 is 1.1% of average load 0.119081 LDB: TIME 5576.35 LOAD: AVG 0.119081 MAX 0.162606 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.234 MB LDB: TIME 5576.35 LOAD: AVG 0.119081 MAX 0.162606 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: TIME 5576.35 LOAD: AVG 0.119081 MAX 0.162606 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: ============== END OF LOAD BALANCING =============== 5576.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5576.35 PRESSURE: 2141000 220.785 -105.316 -55.8139 -105.317 447.044 44.6093 -55.8133 44.6101 334.088 GPRESSURE: 2141000 302.423 -54.3161 -17.8229 -104.706 501.719 9.15554 -150.22 53.0146 277.672 PRESSAVG: 2141000 -10.0759 -11.2331 12.0179 -11.2331 8.11174 -3.4634 12.0179 -3.4634 16.1175 GPRESSAVG: 2141000 -9.88527 -11.4548 12.0106 -10.5613 8.10155 -3.19987 12.5282 -3.41056 16.054 TIMING: 2141000 CPU: 5574.64, 0.00267329/step Wall: 5574.64, 0.00267329/step, 5.83595 hours remaining, 210.722656 MB of memory in use. ENERGY: 2141000 575.3162 1809.5709 1759.6059 95.0413 -212469.6828 18591.8516 0.0000 0.0000 34588.4928 -155049.8042 299.9693 -189638.2970 -154959.8340 299.7253 333.9725 360.6045 562692.2678 4.7178 4.7567 PRESSURE: 2142000 -116.796 -114.511 -3.67925 -114.511 -264.181 -70.5696 -3.67904 -70.568 -94.0155 GPRESSURE: 2142000 -74.7281 -55.2608 -40.2528 -141.073 -261.206 -36.8743 8.34178 -104.492 -40.664 PRESSAVG: 2142000 -10.8233 22.0025 -10.6811 22.0026 28.963 -8.92796 -10.681 -8.92798 -9.83379 GPRESSAVG: 2142000 -10.8691 21.8938 -10.7849 21.5175 28.742 -9.10448 -11.0162 -8.87509 -9.63453 TIMING: 2142000 CPU: 5577.21, 0.00257243/step Wall: 5577.21, 0.00257243/step, 5.61504 hours remaining, 210.722656 MB of memory in use. ENERGY: 2142000 598.9601 1734.6356 1743.1046 101.0353 -212068.4474 18119.2222 0.0000 0.0000 34784.3809 -154987.1087 301.6682 -189771.4896 -154893.5995 300.0678 -158.3308 -125.5327 563870.5178 2.7686 2.7461 PRESSURE: 2143000 138.197 -100.675 78.2645 -100.675 271.838 -150.806 78.2649 -150.806 152.877 GPRESSURE: 2143000 166.364 -103.025 -15.8214 -71.1023 251.434 -211.713 65.8288 -33.4434 250.787 PRESSAVG: 2143000 -21.8739 -3.79595 -17.6349 -3.79597 1.05532 -2.27386 -17.6349 -2.27382 26.434 GPRESSAVG: 2143000 -21.8761 -4.14685 -17.5753 -3.33292 1.4152 -2.07238 -17.7787 -2.67569 26.0793 TIMING: 2143000 CPU: 5579.77, 0.00255725/step Wall: 5579.77, 0.00255725/step, 5.58119 hours remaining, 210.722656 MB of memory in use. ENERGY: 2143000 627.6134 1747.4167 1724.5903 110.4782 -212169.5440 18415.4856 0.0000 0.0000 34365.3009 -155178.6589 298.0337 -189543.9598 -155083.2578 299.6844 187.6371 222.8617 560511.9743 1.8718 1.8728 PRESSURE: 2144000 107.779 -134.908 55.0437 -134.908 2.42911 50.6805 55.0428 50.6802 -126.986 GPRESSURE: 2144000 109.818 -100.9 219.929 -164.859 53.1948 1.80351 -17.9184 52.3189 -82.7879 PRESSAVG: 2144000 16.213 -24.4745 6.81337 -24.4745 -6.23734 -24.3584 6.81337 -24.3584 -25.2332 GPRESSAVG: 2144000 16.2463 -24.3011 7.1531 -24.8681 -5.99948 -24.4356 6.88246 -24.115 -25.3394 TIMING: 2144000 CPU: 5582.32, 0.00255218/step Wall: 5582.32, 0.00255218/step, 5.56942 hours remaining, 210.722656 MB of memory in use. ENERGY: 2144000 595.0490 1795.4000 1739.6397 109.6705 -212041.7251 18244.1435 0.0000 0.0000 34484.6813 -155073.1410 299.0690 -189557.8223 -154984.7332 300.0735 -5.5928 26.7416 562195.4782 -5.0858 -5.0309 LDB: ============= START OF LOAD BALANCING ============== 5586.35 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5586.35 LDB: =============== DONE WITH MIGRATION ================ 5586.35 LDB: ============= START OF LOAD BALANCING ============== 5586.61 LDB: Largest compute 5794 load 0.019753 is 16.6% of average load 0.119088 LDB: Average compute 0.001339 is 1.1% of average load 0.119088 LDB: TIME 5586.61 LOAD: AVG 0.119088 MAX 0.162134 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 5586.61 LOAD: AVG 0.119088 MAX 0.162134 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: TIME 5586.61 LOAD: AVG 0.119088 MAX 0.162134 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5586.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5586.62 WRITING COORDINATES TO DCD FILE MD.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: 2145000 186.421 67.248 -5.27037 67.2482 -177.288 -200.837 -5.27061 -200.836 -52.9824 GPRESSURE: 2145000 214.148 98.4695 83.2858 11.5161 -129.757 -126.74 -102.038 -190.239 -22.235 PRESSAVG: 2145000 -14.2636 13.9912 9.07819 13.9911 -34.0517 2.17022 9.07818 2.17024 30.6823 GPRESSAVG: 2145000 -14.2101 14.126 8.8346 13.8523 -34.2555 2.00217 9.19196 2.03498 31.1307 TIMING: 2145000 CPU: 5584.9, 0.00258283/step Wall: 5584.9, 0.00258283/step, 5.6356 hours remaining, 210.722656 MB of memory in use. ENERGY: 2145000 580.6192 1746.9735 1741.2699 103.5926 -212071.4999 18183.7048 0.0000 0.0000 34406.6664 -155308.6736 298.3925 -189715.3400 -155213.2868 299.5547 -14.6162 20.7186 562049.2444 -5.8776 -5.7783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2145000 PRESSURE: 2146000 -56.674 60.2168 -20.5498 60.2163 -12.0615 -18.3828 -20.5496 -18.3811 56.326 GPRESSURE: 2146000 -6.91909 55.9845 39.01 54.0228 -33.318 0.585495 -120.053 19.3182 126.362 PRESSAVG: 2146000 0.371193 26.819 25.5438 26.8189 -25.0751 -18.1842 25.5437 -18.1842 30.8436 GPRESSAVG: 2146000 0.32458 26.7874 25.6496 26.7867 -24.9836 -18.1789 25.3425 -18.1026 30.6123 TIMING: 2146000 CPU: 5587.46, 0.0025592/step Wall: 5587.46, 0.0025592/step, 5.58331 hours remaining, 210.722656 MB of memory in use. ENERGY: 2146000 615.1723 1805.2009 1741.7237 110.5910 -212460.6320 18584.9486 0.0000 0.0000 34568.2280 -155034.7675 299.7936 -189602.9955 -154941.3215 299.6682 -4.1365 28.7081 563223.0612 2.0466 1.9844 PRESSURE: 2147000 -45.1856 109.88 -21.1464 109.881 96.4606 -22.9736 -21.1452 -22.9747 341.403 GPRESSURE: 2147000 33.8397 146.343 4.41293 126.79 133.577 4.51154 -36.0644 1.66887 325.318 PRESSAVG: 2147000 -49.4374 -10.5378 -11.747 -10.5378 41.0039 -10.9959 -11.747 -10.9959 11.7354 GPRESSAVG: 2147000 -49.5279 -10.5227 -11.8711 -10.1728 40.9293 -10.9071 -11.4997 -10.5683 11.665 TIMING: 2147000 CPU: 5590.01, 0.00255329/step Wall: 5590.01, 0.00255329/step, 5.56972 hours remaining, 210.722656 MB of memory in use. ENERGY: 2147000 587.0893 1824.3876 1710.7514 95.3202 -212306.3829 18280.0198 0.0000 0.0000 34683.8457 -155124.9689 300.7963 -189808.8146 -155034.2032 300.2342 130.8927 164.2447 559787.6517 1.1006 1.0222 PRESSURE: 2148000 -92.1931 54.9997 4.59441 55.0011 -101.816 133.288 4.5945 133.288 -171.175 GPRESSURE: 2148000 -56.0546 47.5957 16.1998 66.3463 -97.7671 79.0801 -52.4339 127.849 -120.92 PRESSAVG: 2148000 3.71041 -22.5534 11.3108 -22.5534 15.6488 -9.19827 11.3108 -9.19828 -4.3999 GPRESSAVG: 2148000 3.55496 -22.3644 11.1421 -23.0706 15.7069 -9.88776 11.5097 -9.05329 -4.18138 TIMING: 2148000 CPU: 5592.57, 0.00255773/step Wall: 5592.57, 0.00255773/step, 5.57869 hours remaining, 210.722656 MB of memory in use. ENERGY: 2148000 624.2074 1816.7136 1731.2916 112.1564 -211906.6865 18112.0445 0.0000 0.0000 34449.1957 -155061.0773 298.7613 -189510.2730 -154965.3982 299.9281 -121.7281 -91.5806 562449.3530 4.9864 5.0268 LDB: ============= START OF LOAD BALANCING ============== 5596.6 LDB: ============== END OF LOAD BALANCING =============== 5596.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5596.61 LDB: ============= START OF LOAD BALANCING ============== 5596.86 LDB: Largest compute 5794 load 0.020586 is 17.3% of average load 0.119043 LDB: Average compute 0.001341 is 1.1% of average load 0.119043 LDB: TIME 5596.86 LOAD: AVG 0.119043 MAX 0.160252 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.98 MB LDB: TIME 5596.87 LOAD: AVG 0.119043 MAX 0.160252 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.98 MB LDB: TIME 5596.87 LOAD: AVG 0.119043 MAX 0.160252 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5596.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5596.87 PRESSURE: 2149000 -237.989 -38.9148 -217.625 -38.9142 -180.546 95.9894 -217.625 95.9877 77.257 GPRESSURE: 2149000 -169.602 8.35784 -198.17 -143.514 -130.245 176.377 -178.105 93.1863 53.4492 PRESSAVG: 2149000 -13.4346 -9.58993 -11.6605 -9.58994 4.39451 -19.5196 -11.6605 -19.5195 -0.140775 GPRESSAVG: 2149000 -13.2715 -9.61631 -11.5179 -9.27074 4.30452 -19.041 -11.7675 -19.2965 -0.254585 TIMING: 2149000 CPU: 5595.14, 0.0025667/step Wall: 5595.14, 0.0025667/step, 5.59755 hours remaining, 211.804688 MB of memory in use. ENERGY: 2149000 607.3801 1794.1433 1727.1587 96.1103 -211791.9145 18045.5331 0.0000 0.0000 34664.1433 -154857.4457 300.6254 -189521.5890 -154762.8793 300.3825 -113.7590 -82.1326 562491.7583 -3.0603 -3.0738 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2150000 WRITING COORDINATES TO RESTART FILE AT STEP 2150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2150000 -117.589 163.462 -39.2783 163.462 -54.6611 84.522 -39.2787 84.5219 -198.33 GPRESSURE: 2150000 -94.3738 164.077 53.7718 83.1825 -62.5301 7.50662 -37.0966 190.396 -108.646 PRESSAVG: 2150000 9.93054 -16.1839 0.568645 -16.1839 -18.1174 -0.445899 0.568654 -0.445874 9.90045 GPRESSAVG: 2150000 9.48521 -16.6531 0.547062 -15.9327 -18.2749 -0.438796 0.0829502 -0.845875 10.2253 TIMING: 2150000 CPU: 5597.71, 0.0025698/step Wall: 5597.71, 0.0025698/step, 5.6036 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: 2150000 617.3449 1779.5880 1732.9274 96.8140 -212028.8014 18100.3347 0.0000 0.0000 34502.4853 -155199.3071 299.2234 -189701.7924 -155109.0206 300.9514 -123.5269 -88.5167 562631.5849 0.5712 0.4785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2150000 WRITING VELOCITIES TO RESTART FILE AT STEP 2150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2151000 -11.2031 -31.6354 -88.9067 -31.6356 -219.175 -103.601 -88.907 -103.6 -108.77 GPRESSURE: 2151000 -24.7295 -46.3301 -124.818 14.2324 -203.882 -180.074 -135.882 -109.257 -17.0859 PRESSAVG: 2151000 25.0992 0.170852 28.1782 0.170827 0.361296 -16.1159 28.1782 -16.1159 -26.3366 GPRESSAVG: 2151000 25.1941 -0.185718 28.3092 -0.0241609 0.449585 -16.4527 28.5756 -16.033 -26.3915 TIMING: 2151000 CPU: 5600.27, 0.00256364/step Wall: 5600.27, 0.00256364/step, 5.58944 hours remaining, 211.929688 MB of memory in use. ENERGY: 2151000 610.9626 1787.9166 1762.9077 89.4601 -212523.3770 18345.3272 0.0000 0.0000 34325.6301 -155601.1727 297.6897 -189926.8028 -155508.4441 298.7994 -113.0492 -81.8990 562196.7562 -0.2920 -0.2493 PRESSURE: 2152000 21.1573 45.8823 -48.879 45.8825 173.298 144.441 -48.878 144.441 -102.552 GPRESSURE: 2152000 78.7968 5.6374 -61.243 94.3703 202.776 188.345 3.54666 107.768 -87.388 PRESSAVG: 2152000 32.379 -5.65538 -5.83437 -5.65541 -26.6784 5.0659 -5.83436 5.06589 -9.51962 GPRESSAVG: 2152000 32.1864 -5.53459 -5.98039 -5.91804 -26.4242 5.13138 -5.62351 5.23984 -9.68783 TIMING: 2152000 CPU: 5602.83, 0.00255464/step Wall: 5602.83, 0.00255464/step, 5.56911 hours remaining, 211.929688 MB of memory in use. ENERGY: 2152000 584.7395 1760.1696 1738.3620 104.1133 -212625.0497 18220.1950 0.0000 0.0000 34615.8667 -155601.6037 300.2067 -190217.4703 -155504.6146 298.2142 30.6343 64.7284 561214.2612 -1.2730 -1.3085 LDB: ============= START OF LOAD BALANCING ============== 5606.86 LDB: ============== END OF LOAD BALANCING =============== 5606.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5606.86 LDB: ============= START OF LOAD BALANCING ============== 5607.12 LDB: Largest compute 5787 load 0.021036 is 17.7% of average load 0.119039 LDB: Average compute 0.001343 is 1.1% of average load 0.119039 LDB: TIME 5607.12 LOAD: AVG 0.119039 MAX 0.162173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 5607.12 LOAD: AVG 0.119039 MAX 0.162173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 5607.12 LOAD: AVG 0.119039 MAX 0.162173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 5607.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5607.13 PRESSURE: 2153000 -111.334 -58.8028 50.4265 -58.8028 84.0882 -80.02 50.4265 -80.0196 28.6551 GPRESSURE: 2153000 -52.8609 43.3418 140.475 -24.5213 173.347 -135.401 4.52327 19.7951 -28.1217 PRESSAVG: 2153000 4.58403 -11.3775 -1.97521 -11.3776 25.6013 12.1216 -1.97521 12.1216 -11.7774 GPRESSAVG: 2153000 4.92383 -11.2547 -1.78943 -11.1111 25.5228 12.133 -2.24575 11.6872 -11.9164 TIMING: 2153000 CPU: 5605.4, 0.0025721/step Wall: 5605.4, 0.0025721/step, 5.60646 hours remaining, 212.316406 MB of memory in use. ENERGY: 2153000 595.1083 1711.9281 1749.3230 91.4439 -212619.2922 18397.8044 0.0000 0.0000 34650.1906 -155423.4940 300.5044 -190073.6846 -155332.9543 299.1289 0.4699 30.7883 561567.9148 6.1360 6.1767 PRESSURE: 2154000 -8.0613 -8.86995 -56.8358 -8.87028 -1.78081 45.1298 -56.8357 45.129 -72.6606 GPRESSURE: 2154000 -24.6343 -49.395 -140.227 -7.55633 59.5043 131.527 -85.8748 22.5458 -24.8746 PRESSAVG: 2154000 -16.923 -3.40152 -39.3035 -3.40153 19.0516 -0.543284 -39.3035 -0.543333 -4.46144 GPRESSAVG: 2154000 -17.0862 -3.52889 -39.5148 -3.5862 19.1183 -0.576393 -39.2157 -0.000872044 -4.04794 TIMING: 2154000 CPU: 5607.96, 0.00256041/step Wall: 5607.96, 0.00256041/step, 5.58027 hours remaining, 212.519531 MB of memory in use. ENERGY: 2154000 604.4062 1801.1332 1762.2525 92.6799 -212495.2113 18318.4588 0.0000 0.0000 34605.2810 -155310.9995 300.1149 -189916.2805 -155212.1355 300.0933 -27.5009 3.3318 560624.8771 -0.7776 -0.6719 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2155000 WRITING COORDINATES TO RESTART FILE AT STEP 2155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2155000 -30.5059 -51.9465 -82.117 -51.9449 -123.398 187.434 -82.1175 187.435 58.898 GPRESSURE: 2155000 -21.3522 -67.5149 -208.412 -131.369 -68.1562 175.949 -2.39293 211.637 94.6422 PRESSAVG: 2155000 43.8686 -37.2488 17.2893 -37.2488 -22.4874 28.0816 17.2893 28.0816 -11.3725 GPRESSAVG: 2155000 44.3201 -37.305 17.4389 -36.8704 -22.4177 27.7705 17.2336 28.3572 -11.804 TIMING: 2155000 CPU: 5610.9, 0.00293771/step Wall: 5610.9, 0.00293771/step, 6.40177 hours remaining, 212.519531 MB of memory in use. ENERGY: 2155000 581.0531 1778.9271 1741.2327 100.9289 -212344.5678 18289.6259 0.0000 0.0000 34415.7726 -155437.0274 298.4714 -189852.7999 -155342.2672 298.8508 -31.6685 1.7113 560691.6284 3.3362 3.3661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2155000 WRITING VELOCITIES TO RESTART FILE AT STEP 2155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2156000 -85.683 19.6519 132.13 19.6523 -21.8564 -208.243 132.129 -208.243 -141.737 GPRESSURE: 2156000 -33.4449 13.3097 126.814 -35.1012 -26.5894 -164.772 149.137 -134.143 -77.7782 PRESSAVG: 2156000 35.5243 -0.870114 6.22362 -0.870109 -9.28877 4.2441 6.22364 4.24409 -20.1021 GPRESSAVG: 2156000 35.3988 -0.590102 6.03452 -1.36174 -9.62297 4.38466 6.15282 3.92722 -19.5562 TIMING: 2156000 CPU: 5613.47, 0.00257027/step Wall: 5613.47, 0.00257027/step, 5.60033 hours remaining, 212.519531 MB of memory in use. ENERGY: 2156000 603.5355 1751.2464 1746.3361 94.6832 -212783.3959 18362.3788 0.0000 0.0000 34544.4016 -155680.8143 299.5870 -190225.2159 -155583.7324 298.9210 -83.0920 -45.9375 561399.9794 2.0445 2.0732 LDB: ============= START OF LOAD BALANCING ============== 5617.5 LDB: ============== END OF LOAD BALANCING =============== 5617.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5617.5 LDB: ============= START OF LOAD BALANCING ============== 5617.76 LDB: Largest compute 5787 load 0.019623 is 16.5% of average load 0.119136 LDB: Average compute 0.001335 is 1.1% of average load 0.119136 LDB: TIME 5617.76 LOAD: AVG 0.119136 MAX 0.16448 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.781 MB LDB: TIME 5617.76 LOAD: AVG 0.119136 MAX 0.16448 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 5617.76 LOAD: AVG 0.119136 MAX 0.16448 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5617.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5617.77 PRESSURE: 2157000 23.1003 112.524 -111.675 112.524 -80.2586 -61.4004 -111.675 -61.4004 -156.324 GPRESSURE: 2157000 60.0958 211.463 -57.1079 67.4331 -65.0469 -103.75 -57.1121 -95.0449 -104.275 PRESSAVG: 2157000 -3.76715 -1.88432 3.22678 -1.88431 17.1705 36.6597 3.22679 36.6597 -1.34643 GPRESSAVG: 2157000 -3.7839 -2.15414 3.32549 -1.13893 17.3554 36.8434 3.50327 36.7119 -1.2454 TIMING: 2157000 CPU: 5616.04, 0.00257045/step Wall: 5616.04, 0.00257045/step, 5.6 hours remaining, 211.746094 MB of memory in use. ENERGY: 2157000 582.6406 1748.9578 1750.1293 85.8196 -212165.7216 18107.6390 0.0000 0.0000 34475.5899 -155414.9454 298.9902 -189890.5353 -155321.1222 299.0255 -71.1608 -36.4088 560085.6947 4.0190 4.1087 PRESSURE: 2158000 114.883 -151.04 -63.3392 -151.04 67.0843 -20.2258 -63.3386 -20.2245 275.56 GPRESSURE: 2158000 129.038 -125.348 -78.7862 -159.543 128.048 14.9552 -83.6144 -16.0926 310.62 PRESSAVG: 2158000 15.7362 -22.793 19.2371 -22.7929 7.51777 -9.81728 19.2371 -9.8173 -14.0777 GPRESSAVG: 2158000 15.3654 -22.6454 19.2351 -23.4621 7.70795 -10.3294 19.3173 -9.73403 -14.0949 TIMING: 2158000 CPU: 5618.6, 0.00255877/step Wall: 5618.6, 0.00255877/step, 5.57385 hours remaining, 211.746094 MB of memory in use. ENERGY: 2158000 607.4620 1779.1935 1734.8333 103.9027 -212571.5297 18600.3948 0.0000 0.0000 34501.0362 -155244.7073 299.2109 -189745.7435 -155145.0600 299.5180 152.5091 189.2352 561627.9331 3.0587 2.9928 PRESSURE: 2159000 -218.35 -67.8708 -53.244 -67.8721 198.524 264.71 -53.2444 264.709 -97.22 GPRESSURE: 2159000 -220.904 -73.6158 28.658 -54.7912 180.932 209.476 4.52641 242.441 22.3894 PRESSAVG: 2159000 11.242 -1.42644 -3.38582 -1.42647 15.3776 16.2925 -3.38582 16.2925 -12.4627 GPRESSAVG: 2159000 11.4093 -1.77155 -3.0015 -1.17438 15.4572 16.6085 -3.60448 16.5277 -12.572 TIMING: 2159000 CPU: 5621.15, 0.0025518/step Wall: 5621.15, 0.0025518/step, 5.55797 hours remaining, 211.746094 MB of memory in use. ENERGY: 2159000 582.9553 1811.4038 1737.6898 97.8383 -212242.6189 18251.1582 0.0000 0.0000 34451.5940 -155309.9795 298.7821 -189761.5735 -155213.1767 299.1594 -39.0154 -5.8610 562408.5930 4.7190 4.7649 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2160000 WRITING COORDINATES TO RESTART FILE AT STEP 2160000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2160000 -7.85293 -150.434 -105.431 -150.435 191.55 106.697 -105.43 106.697 18.0611 GPRESSURE: 2160000 -9.1703 -119.043 -106.726 -199.279 224.683 99.1022 -108.993 78.8885 85.1081 PRESSAVG: 2160000 0.400496 -1.59317 -2.61179 -1.5932 3.27822 32.4111 -2.61181 32.4111 -1.43533 GPRESSAVG: 2160000 0.462256 -1.14763 -2.86805 -1.99301 3.26349 32.1692 -2.44424 32.1777 -1.27001 TIMING: 2160000 CPU: 5623.71, 0.00256585/step Wall: 5623.71, 0.00256585/step, 5.58785 hours remaining, 211.746094 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: 2160000 592.0533 1773.0656 1741.1001 95.1777 -212309.7871 18349.4045 0.0000 0.0000 34387.6893 -155371.2965 298.2279 -189758.9858 -155277.3884 299.3571 67.2526 100.2070 562653.8287 0.7478 0.8186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2160000 WRITING VELOCITIES TO RESTART FILE AT STEP 2160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5627.76 LDB: ============== END OF LOAD BALANCING =============== 5627.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5627.76 LDB: ============= START OF LOAD BALANCING ============== 5628.01 LDB: Largest compute 5787 load 0.021504 is 18.1% of average load 0.119002 LDB: Average compute 0.001343 is 1.1% of average load 0.119002 LDB: TIME 5628.02 LOAD: AVG 0.119002 MAX 0.161569 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.492 MB LDB: TIME 5628.02 LOAD: AVG 0.119002 MAX 0.161569 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.512 MB LDB: TIME 5628.02 LOAD: AVG 0.119002 MAX 0.161569 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5628.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5628.02 PRESSURE: 2161000 -36.6809 -67.8498 125.042 -67.8499 226.002 -24.2636 125.041 -24.2641 -167.188 GPRESSURE: 2161000 34.2801 -43.9072 110.318 -24.594 178.954 -116.056 41.6705 44.6785 -111.312 PRESSAVG: 2161000 38.1179 1.8392 -7.68958 1.83918 0.303067 0.962439 -7.68954 0.962442 -43.3469 GPRESSAVG: 2161000 38.3376 1.82023 -7.25227 1.9199 0.258135 1.05692 -7.83445 1.58822 -43.5289 TIMING: 2161000 CPU: 5626.29, 0.00257959/step Wall: 5626.29, 0.00257959/step, 5.61706 hours remaining, 211.492188 MB of memory in use. ENERGY: 2161000 614.1981 1737.1677 1736.9292 112.4629 -212482.1600 18252.1639 0.0000 0.0000 34668.9426 -155360.2956 300.6670 -190029.2382 -155264.2036 299.3007 7.3777 33.9740 559582.6738 -1.6420 -1.6444 PRESSURE: 2162000 -149.087 25.3257 61.89 25.3267 191.59 177.552 61.8905 177.553 101.701 GPRESSURE: 2162000 -128.272 23.9871 -16.475 10.3082 254.959 199.11 190.199 235.793 120.276 PRESSAVG: 2162000 1.65578 -24.5545 -10.674 -24.5545 -23.2639 28.4167 -10.674 28.4167 15.7221 GPRESSAVG: 2162000 1.46029 -24.5109 -10.5887 -24.5807 -23.2459 28.2398 -10.6535 28.2527 15.7497 TIMING: 2162000 CPU: 5628.86, 0.00256355/step Wall: 5628.86, 0.00256355/step, 5.58142 hours remaining, 211.492188 MB of memory in use. ENERGY: 2162000 609.3347 1782.4570 1732.7952 111.2413 -212370.2922 18303.9456 0.0000 0.0000 34332.5873 -155497.9310 297.7500 -189830.5183 -155410.4200 298.8566 48.0676 82.3210 560899.3594 -1.9620 -2.0120 PRESSURE: 2163000 100.388 -21.6019 61.235 -21.6018 149.832 60.98 61.2351 60.9802 -384.288 GPRESSURE: 2163000 87.7223 -6.73462 64.4205 -79.781 222.516 7.91215 51.5332 8.23866 -349.888 PRESSAVG: 2163000 26.0261 -29.5362 7.4311 -29.5362 -12.8657 19.9254 7.43108 19.9253 3.75669 GPRESSAVG: 2163000 25.8974 -29.4202 6.83592 -29.3087 -12.7185 20.2907 7.5629 19.7572 3.8419 TIMING: 2163000 CPU: 5631.42, 0.0025577/step Wall: 5631.42, 0.0025577/step, 5.56797 hours remaining, 211.492188 MB of memory in use. ENERGY: 2163000 618.1038 1760.6501 1758.0113 115.9780 -212529.5088 18196.8209 0.0000 0.0000 34661.8434 -155418.1014 300.6055 -190079.9448 -155311.0079 299.1230 -44.6892 -13.2166 560379.6320 5.6390 5.6736 PRESSURE: 2164000 -298.731 37.6248 -20.183 37.6253 -214.719 56.7987 -20.1839 56.7987 104.673 GPRESSURE: 2164000 -254.276 51.5021 -17.6512 31.9393 -166.491 131.164 -80.2054 29.0077 102.792 PRESSAVG: 2164000 -34.1059 -6.99786 12.1439 -6.99784 9.24685 -24.4844 12.144 -24.4844 32.5982 GPRESSAVG: 2164000 -34.1074 -7.10327 12.5 -7.12809 9.22802 -24.518 11.9625 -24.6376 32.2191 TIMING: 2164000 CPU: 5633.97, 0.00255528/step Wall: 5633.97, 0.00255528/step, 5.56199 hours remaining, 211.492188 MB of memory in use. ENERGY: 2164000 599.8160 1788.3949 1738.9445 118.1567 -212164.1692 18095.5743 0.0000 0.0000 34565.3588 -155257.9240 299.7687 -189823.2828 -155164.5539 299.8241 -136.2590 -105.9914 562106.2389 2.5797 2.4466 LDB: ============= START OF LOAD BALANCING ============== 5638 LDB: ============== END OF LOAD BALANCING =============== 5638 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5638.01 LDB: ============= START OF LOAD BALANCING ============== 5638.26 LDB: Largest compute 5787 load 0.020970 is 17.6% of average load 0.119066 LDB: Average compute 0.001340 is 1.1% of average load 0.119066 LDB: TIME 5638.27 LOAD: AVG 0.119066 MAX 0.163873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.156 MB LDB: TIME 5638.27 LOAD: AVG 0.119066 MAX 0.163873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.156 MB LDB: TIME 5638.27 LOAD: AVG 0.119066 MAX 0.163873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5638.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5638.27 WRITING COORDINATES TO DCD FILE MD.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: 2165000 -81.6659 -43.6875 -87.0426 -43.6892 217.258 -40.7006 -87.0431 -40.6994 -93.1844 GPRESSURE: 2165000 -52.3696 -127.436 -85.0024 -70.8545 242.328 -46.3667 -57.8735 1.24059 -55.1527 PRESSAVG: 2165000 -40.249 18.8065 -9.00919 18.8065 -5.10909 -4.53908 -9.0092 -4.53912 49.463 GPRESSAVG: 2165000 -40.3355 19.0356 -9.24994 18.9346 -5.1119 -4.8789 -9.14353 -4.69935 49.7372 TIMING: 2165000 CPU: 5638.18, 0.00420781/step Wall: 5638.18, 0.00420781/step, 9.15783 hours remaining, 210.582031 MB of memory in use. ENERGY: 2165000 628.3906 1764.2977 1739.9076 103.8406 -212383.0451 18285.9261 0.0000 0.0000 34650.9612 -155209.7212 300.5111 -189860.6825 -155120.1725 299.3849 14.1358 44.9352 560106.8513 1.3683 1.4299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2165000 PRESSURE: 2166000 461.734 52.8919 -24.7577 52.891 207.846 49.0136 -24.7571 49.0123 51.4775 GPRESSURE: 2166000 484.458 -70.4125 -60.849 160.918 291.16 37.8508 -45.4275 20.2255 45.9202 PRESSAVG: 2166000 10.3607 0.296573 4.65708 0.296587 -26.6242 -8.75755 4.65712 -8.75752 18.9377 GPRESSAVG: 2166000 10.3396 0.137701 4.80536 0.0998042 -26.7914 -8.54154 5.26961 -8.78905 18.8133 TIMING: 2166000 CPU: 5640.74, 0.00255766/step Wall: 5640.74, 0.00255766/step, 5.56574 hours remaining, 210.582031 MB of memory in use. ENERGY: 2166000 624.7768 1698.4416 1755.6262 113.2233 -212552.6153 18603.3343 0.0000 0.0000 34579.0795 -155178.1335 299.8877 -189757.2130 -155084.2060 299.6887 240.3526 273.8462 561325.5748 0.8914 0.7872 PRESSURE: 2167000 -109.141 22.6591 10.7241 22.6599 -212.801 -56.6064 10.723 -56.6077 -162.134 GPRESSURE: 2167000 -75.6737 57.6656 1.57497 -35.6833 -140.684 -76.695 25.7984 -34.3115 -186.265 PRESSAVG: 2167000 -12.8003 -5.3589 -12.372 -5.35888 -10.0678 32.2245 -12.372 32.2245 6.48376 GPRESSAVG: 2167000 -12.7176 -5.41204 -12.4903 -4.85954 -10.1569 31.9236 -12.8219 32.6718 6.14415 TIMING: 2167000 CPU: 5643.3, 0.00255978/step Wall: 5643.3, 0.00255978/step, 5.56965 hours remaining, 210.582031 MB of memory in use. ENERGY: 2167000 578.2152 1768.3110 1759.0045 98.9977 -211642.9305 17871.6231 0.0000 0.0000 34488.9660 -155077.8130 299.1062 -189566.7790 -154982.6537 299.5790 -161.3585 -134.2076 562698.1389 -5.4614 -5.5768 PRESSURE: 2168000 -217.578 1.6338 27.217 1.63354 -103.927 -103.544 27.2173 -103.546 106.358 GPRESSURE: 2168000 -188.206 -14.7863 -39.1801 34.2516 -60.7515 -84.5356 49.7157 -80.8242 130.549 PRESSAVG: 2168000 -6.93209 -17.5756 1.64966 -17.5756 10.8722 -15.1221 1.64969 -15.1221 4.37676 GPRESSAVG: 2168000 -6.73252 -17.5753 1.46861 -17.4731 11.0203 -14.911 1.6519 -15.1413 4.27048 TIMING: 2168000 CPU: 5645.85, 0.00255357/step Wall: 5645.85, 0.00255357/step, 5.55542 hours remaining, 210.582031 MB of memory in use. ENERGY: 2168000 599.2080 1832.9225 1737.8047 106.8036 -212113.4731 18067.3600 0.0000 0.0000 34633.2640 -155136.1103 300.3576 -189769.3743 -155040.5701 300.0631 -71.7154 -39.4693 561461.6832 2.7723 2.8527 LDB: ============= START OF LOAD BALANCING ============== 5649.88 LDB: ============== END OF LOAD BALANCING =============== 5649.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5649.88 LDB: ============= START OF LOAD BALANCING ============== 5650.14 LDB: Largest compute 5787 load 0.020077 is 16.8% of average load 0.119181 LDB: Average compute 0.001342 is 1.1% of average load 0.119181 LDB: TIME 5650.14 LOAD: AVG 0.119181 MAX 0.162143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.52 MB LDB: TIME 5650.15 LOAD: AVG 0.119181 MAX 0.162143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 5650.15 LOAD: AVG 0.119181 MAX 0.162143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: ============== END OF LOAD BALANCING =============== 5650.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5650.15 PRESSURE: 2169000 -427.413 96.5491 -116.746 96.5477 159.753 -41.7556 -116.747 -41.7556 169.498 GPRESSURE: 2169000 -379.669 44.3193 -137.764 67.7478 169.735 -56.2894 -216.123 -54.3448 214.188 PRESSAVG: 2169000 14.8518 35.9574 -7.43506 35.9574 3.15433 -14.0302 -7.43507 -14.0302 -24.0521 GPRESSAVG: 2169000 14.6857 35.8363 -7.54696 36.0375 3.15374 -14.8021 -7.42422 -13.9367 -23.732 TIMING: 2169000 CPU: 5648.42, 0.00257497/step Wall: 5648.42, 0.00257497/step, 5.60127 hours remaining, 210.722656 MB of memory in use. ENERGY: 2169000 622.2818 1759.5243 1754.6976 117.2790 -211735.5273 18113.7536 0.0000 0.0000 34537.6197 -154830.3714 299.5281 -189367.9910 -154737.4577 300.0595 -32.7208 1.4183 562351.2955 -2.0153 -1.9642 PRESSURE: 2170000 -39.9889 71.8253 -4.51742 71.8254 157.097 73.3497 -4.51781 73.3512 -190.776 GPRESSURE: 2170000 -10.8413 126.688 -30.2624 -62.0346 156.154 157.508 1.54533 70.582 -126.755 PRESSAVG: 2170000 -37.212 17.3393 -7.93677 17.3392 -4.40708 8.49783 -7.93674 8.49787 14.4193 GPRESSAVG: 2170000 -37.3308 17.5341 -7.95146 17.0989 -4.21011 8.92299 -7.80239 8.10034 14.2386 TIMING: 2170000 CPU: 5650.99, 0.0025656/step Wall: 5650.99, 0.0025656/step, 5.58017 hours remaining, 210.921875 MB of memory 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 614.9205 1801.7389 1761.3979 105.4210 -212286.5553 18275.7720 0.0000 0.0000 34871.3554 -154855.9495 302.4225 -189727.3049 -154762.2569 300.3088 -24.5557 6.1860 561294.1593 -9.0666 -9.1008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2170000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2170000 WRITING COORDINATES TO RESTART FILE AT STEP 2170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2171000 -55.3048 30.9288 -11.1968 30.9284 -310.526 80.0453 -11.1968 80.0453 16.7862 GPRESSURE: 2171000 -27.7274 78.0537 -2.71711 -13.0427 -292.697 -59.0451 1.35555 97.7769 57.0289 PRESSAVG: 2171000 9.36907 -16.6709 -39.2795 -16.6709 -21.3632 13.4528 -39.2795 13.4528 9.3174 GPRESSAVG: 2171000 9.7196 -16.6851 -39.3336 -16.9154 -21.2255 13.5928 -39.2734 13.1521 9.03019 TIMING: 2171000 CPU: 5653.69, 0.0026996/step Wall: 5653.69, 0.0026996/step, 5.87088 hours remaining, 211.046875 MB of memory in use. ENERGY: 2171000 599.6846 1759.4694 1739.6537 109.0227 -211988.5509 18011.2952 0.0000 0.0000 34736.7056 -155032.7198 301.2547 -189769.4253 -154936.0021 300.4001 -116.3483 -87.7985 562781.1058 -0.8922 -0.8252 PRESSURE: 2172000 -87.5932 -153.457 -28.4331 -153.457 -33.739 -116.025 -28.4338 -116.025 171.808 GPRESSURE: 2172000 -53.9225 -78.8715 -18.8566 -117.238 -22.8391 -53.4971 -4.81172 -68.1974 237.881 PRESSAVG: 2172000 4.79141 -23.8188 -3.91337 -23.8188 -19.8128 -16.2826 -3.91336 -16.2825 14.161 GPRESSAVG: 2172000 4.75921 -23.5546 -3.92123 -23.9993 -19.79 -15.8373 -3.69097 -15.9898 14.2267 TIMING: 2172000 CPU: 5656.25, 0.00255961/step Wall: 5656.25, 0.00255961/step, 5.56572 hours remaining, 211.046875 MB of memory in use. ENERGY: 2172000 613.3600 1774.4153 1760.3287 103.3084 -212383.5168 18329.7504 0.0000 0.0000 34207.7576 -155594.5963 296.6674 -189802.3540 -155495.1753 298.9535 16.8252 53.7063 561121.7420 -0.2868 -0.2680 LDB: ============= START OF LOAD BALANCING ============== 5660.28 LDB: ============== END OF LOAD BALANCING =============== 5660.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5660.29 LDB: ============= START OF LOAD BALANCING ============== 5660.54 LDB: Largest compute 5794 load 0.021332 is 17.9% of average load 0.119108 LDB: Average compute 0.001345 is 1.1% of average load 0.119108 LDB: TIME 5660.55 LOAD: AVG 0.119108 MAX 0.161063 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.234 MB LDB: TIME 5660.55 LOAD: AVG 0.119108 MAX 0.161063 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.438 MB LDB: TIME 5660.55 LOAD: AVG 0.119108 MAX 0.161063 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5660.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5660.55 PRESSURE: 2173000 -198.851 -19.8039 174.023 -19.8039 -34.1664 199.241 174.025 199.241 62.5848 GPRESSURE: 2173000 -167.902 51.6708 178.265 -30.4658 -18.9156 120.067 188.471 207.366 106.55 PRESSAVG: 2173000 -0.956332 -45.8712 12.6615 -45.8712 24.1572 7.76965 12.6615 7.76965 -21.7871 GPRESSAVG: 2173000 -1.36587 -45.932 12.959 -45.6871 24.1689 7.21489 12.3699 7.92386 -21.4791 TIMING: 2173000 CPU: 5658.82, 0.00256933/step Wall: 5658.82, 0.00256933/step, 5.58616 hours remaining, 212.777344 MB of memory in use. ENERGY: 2173000 580.8379 1752.3281 1744.4505 102.2992 -212031.6123 18122.8540 0.0000 0.0000 34306.5916 -155422.2510 297.5246 -189728.8426 -155326.9150 299.3121 -56.8108 -26.7557 562930.2507 0.4713 0.4413 PRESSURE: 2174000 106.93 55.8711 114.853 55.8714 -105.551 -100.33 114.853 -100.329 -12.2775 GPRESSURE: 2174000 99.1161 20.2666 157.991 115.362 -86.4855 -105.812 189.649 -98.3491 82.9987 PRESSAVG: 2174000 19.7677 16.93 5.19285 16.93 20.0012 18.3161 5.1929 18.3162 -26.351 GPRESSAVG: 2174000 20.0479 17.2097 5.07962 16.8183 19.8804 18.2796 5.37779 18.3179 -26.6091 TIMING: 2174000 CPU: 5661.37, 0.00255614/step Wall: 5661.37, 0.00255614/step, 5.55677 hours remaining, 212.777344 MB of memory in use. ENERGY: 2174000 598.6734 1751.2871 1738.3914 95.0980 -212384.4144 18408.8579 0.0000 0.0000 34522.2581 -155269.8484 299.3949 -189792.1066 -155179.7386 299.4761 -3.6330 31.8764 562373.8954 4.4726 4.4397 WRITING COORDINATES TO DCD FILE MD.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: 2175000 24.804 128.299 76.4098 128.3 153.148 190.384 76.4084 190.383 48.0334 GPRESSURE: 2175000 74.6174 124.771 157.91 118.146 192.6 170.741 29.4795 217.021 61.0769 PRESSAVG: 2175000 9.38945 -0.217855 8.15335 -0.217862 9.5508 -1.43487 8.15333 -1.4349 -15.8389 GPRESSAVG: 2175000 9.33684 -0.65159 7.98969 -0.218506 9.53421 -0.978693 8.04551 -1.44184 -15.7521 TIMING: 2175000 CPU: 5663.94, 0.00256784/step Wall: 5663.94, 0.00256784/step, 5.58147 hours remaining, 212.902344 MB of memory in use. ENERGY: 2175000 610.7902 1782.8197 1763.4449 95.4722 -212313.1626 18366.5050 0.0000 0.0000 34487.1711 -155206.9593 299.0906 -189694.1305 -155118.8309 299.4609 75.3284 109.4314 561940.6886 1.0338 1.0396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2175000 PRESSURE: 2176000 -22.106 -23.028 17.0866 -23.0278 -100.917 -88.5182 17.0864 -88.5173 -149.054 GPRESSURE: 2176000 63.9438 -13.0715 23.2728 -91.7019 -104.896 9.15277 -50.9596 -168.16 -121.905 PRESSAVG: 2176000 18.0511 8.42723 26.1282 8.42725 5.17316 11.8169 26.1282 11.8169 -18.1568 GPRESSAVG: 2176000 18.2538 7.99505 26.2092 9.33693 4.99807 11.5682 26.3259 11.9968 -18.1938 TIMING: 2176000 CPU: 5666.5, 0.00255525/step Wall: 5666.5, 0.00255525/step, 5.5534 hours remaining, 212.902344 MB of memory in use. ENERGY: 2176000 609.5382 1794.2881 1736.3997 104.8382 -212473.0888 18097.6184 0.0000 0.0000 34538.2005 -155592.2057 299.5332 -190130.4062 -155503.3268 298.7283 -90.6925 -54.2855 562099.5676 1.6891 1.6860 LDB: ============= START OF LOAD BALANCING ============== 5670.53 LDB: ============== END OF LOAD BALANCING =============== 5670.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5670.53 LDB: ============= START OF LOAD BALANCING ============== 5670.79 LDB: Largest compute 5787 load 0.021484 is 18.0% of average load 0.119074 LDB: Average compute 0.001340 is 1.1% of average load 0.119074 LDB: TIME 5670.79 LOAD: AVG 0.119074 MAX 0.159584 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.492 MB LDB: TIME 5670.79 LOAD: AVG 0.119074 MAX 0.159584 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: TIME 5670.79 LOAD: AVG 0.119074 MAX 0.159584 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5670.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5670.8 PRESSURE: 2177000 -147.119 96.9958 87.4471 96.9968 -28.6709 276.179 87.4464 276.179 -94.9124 GPRESSURE: 2177000 -121.818 54.1506 41.5374 101.659 21.8481 215.893 78.8152 277.548 -76.2106 PRESSAVG: 2177000 63.7854 15.6283 -8.93476 15.6284 -18.2268 43.1514 -8.93479 43.1514 -31.241 GPRESSAVG: 2177000 63.5435 16.5597 -8.85492 14.7385 -17.9042 43.4437 -9.26719 42.8736 -31.2829 TIMING: 2177000 CPU: 5669.07, 0.00256723/step Wall: 5669.07, 0.00256723/step, 5.57874 hours remaining, 210.210938 MB of memory in use. ENERGY: 2177000 610.9380 1806.8496 1743.7023 105.4433 -212238.2283 18175.2039 0.0000 0.0000 34487.0140 -155309.0773 299.0893 -189796.0913 -155215.1163 299.0413 -90.2341 -58.7269 561307.7372 4.7725 4.7855 PRESSURE: 2178000 -413.25 260.524 130.105 260.524 -375.074 -233.204 130.106 -233.204 -415.957 GPRESSURE: 2178000 -341.606 226.587 118.407 314.294 -361.379 -235.721 61.3435 -283.925 -397.614 PRESSAVG: 2178000 -8.03613 11.8865 8.51231 11.8866 1.94306 38.6216 8.51233 38.6215 24.1478 GPRESSAVG: 2178000 -7.81055 11.4764 8.4377 12.0193 1.7146 38.2475 8.70761 38.9653 24.143 TIMING: 2178000 CPU: 5671.62, 0.00255712/step Wall: 5671.62, 0.00255712/step, 5.55606 hours remaining, 210.210938 MB of memory in use. ENERGY: 2178000 592.6191 1795.9356 1729.2467 111.7959 -211732.1984 17724.6736 0.0000 0.0000 34401.5708 -155376.3566 298.3483 -189777.9273 -155286.6767 299.5565 -401.4268 -366.8666 562794.5380 6.0183 6.0157 PRESSURE: 2179000 188.623 10.6854 -153.68 10.6862 -14.2195 113.479 -153.682 113.479 -88.6922 GPRESSURE: 2179000 196.951 -13.8807 -133.641 -25.3701 11.7972 137.719 -150.493 103.182 -17.9058 PRESSAVG: 2179000 1.18299 -0.389341 16.9426 -0.389319 19.3266 18.7821 16.9426 18.782 -22.1716 GPRESSAVG: 2179000 1.04514 -0.406133 17.0894 -0.0847194 19.3682 18.9697 17.3551 18.7323 -22.1017 TIMING: 2179000 CPU: 5674.18, 0.00255659/step Wall: 5674.18, 0.00255659/step, 5.55419 hours remaining, 210.210938 MB of memory in use. ENERGY: 2179000 577.4829 1801.6693 1751.5575 96.9200 -212218.6533 18269.6511 0.0000 0.0000 34408.6998 -155312.6726 298.4101 -189721.3724 -155218.7596 299.4606 28.5704 63.6140 562101.8575 -0.5540 -0.5628 PRESSURE: 2180000 234.041 -143.692 19.6988 -143.691 -100.467 65.1336 19.6998 65.132 -6.74143 GPRESSURE: 2180000 279.714 -170.042 -52.2988 -67.5544 -48.7828 15.3698 46.6149 91.3412 -1.90362 PRESSAVG: 2180000 -21.4448 -22.0617 17.2825 -22.0616 29.8893 -17.221 17.2826 -17.2209 4.45668 GPRESSAVG: 2180000 -21.288 -21.9536 17.5311 -22.1082 29.9063 -17.1017 16.9326 -17.3735 4.09859 TIMING: 2180000 CPU: 5676.74, 0.00255933/step Wall: 5676.74, 0.00255933/step, 5.55943 hours remaining, 210.210938 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: 2180000 571.8380 1758.6752 1741.2940 108.3065 -212323.7929 18366.5438 0.0000 0.0000 34621.7780 -155155.3574 300.2580 -189777.1354 -155068.9666 299.9436 42.2774 76.3427 561871.1574 4.3004 4.2390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2180000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2180000 WRITING COORDINATES TO RESTART FILE AT STEP 2180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5680.84 LDB: ============== END OF LOAD BALANCING =============== 5680.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5680.84 LDB: ============= START OF LOAD BALANCING ============== 5681.1 LDB: Largest compute 5787 load 0.021482 is 18.0% of average load 0.119032 LDB: Average compute 0.001344 is 1.1% of average load 0.119032 LDB: TIME 5681.1 LOAD: AVG 0.119032 MAX 0.158992 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 5681.1 LOAD: AVG 0.119032 MAX 0.158992 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: TIME 5681.1 LOAD: AVG 0.119032 MAX 0.158992 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: ============== END OF LOAD BALANCING =============== 5681.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5681.11 PRESSURE: 2181000 306.174 -141.841 51.4766 -141.841 153.517 107.473 51.4772 107.474 -21.7203 GPRESSURE: 2181000 316.705 -92.6512 90.3769 -261.888 199.48 258.505 62.7576 84.032 11.1408 PRESSAVG: 2181000 7.47523 16.231 23.0559 16.231 -18.1542 -9.09216 23.0559 -9.09217 8.13298 GPRESSAVG: 2181000 7.27707 16.7032 22.751 16.1447 -18.1401 -8.85364 22.9689 -8.93339 8.17114 TIMING: 2181000 CPU: 5679.38, 0.00263827/step Wall: 5679.38, 0.00263827/step, 5.73017 hours remaining, 210.007812 MB of memory in use. ENERGY: 2181000 574.4164 1828.1262 1727.8378 101.7119 -212637.3222 18573.7237 0.0000 0.0000 34643.0429 -155188.4632 300.4424 -189831.5061 -155093.3966 299.0568 145.9903 175.7751 561077.2152 -0.8487 -0.8973 PRESSURE: 2182000 78.6366 56.6129 -107.235 56.6117 -8.49471 56.6752 -107.234 56.6763 -11.177 GPRESSURE: 2182000 74.1338 105.092 -145.411 32.7844 57.5933 81.8103 -119.905 -26.5763 35.9989 PRESSAVG: 2182000 18.9883 -2.5043 10.1918 -2.50432 -26.0463 21.137 10.1918 21.137 9.33464 GPRESSAVG: 2182000 18.9011 -2.83781 10.4475 -2.17086 -25.9125 20.8849 10.6194 21.0767 9.24805 TIMING: 2182000 CPU: 5681.93, 0.00255795/step Wall: 5681.93, 0.00255795/step, 5.55502 hours remaining, 210.007812 MB of memory in use. ENERGY: 2182000 589.3687 1741.5888 1759.9247 103.3150 -212472.5371 18375.2170 0.0000 0.0000 34521.0270 -155382.0959 299.3842 -189903.1229 -155288.2047 299.2738 19.6550 55.9087 561486.3612 0.7589 0.7456 PRESSURE: 2183000 78.651 78.5052 80.2388 78.5046 -55.1406 70.9232 80.2389 70.9229 11.5561 GPRESSURE: 2183000 121.079 56.455 39.9516 70.7016 -53.9248 109.541 178.841 30.7738 55.4393 PRESSAVG: 2183000 -21.039 3.68404 -2.98407 3.68409 -26.3065 17.5059 -2.98407 17.5059 48.655 GPRESSAVG: 2183000 -20.9443 3.44776 -3.0822 3.52027 -26.4368 16.972 -3.1099 17.6985 48.6972 TIMING: 2183000 CPU: 5684.49, 0.00255489/step Wall: 5684.49, 0.00255489/step, 5.54767 hours remaining, 210.007812 MB of memory in use. ENERGY: 2183000 585.2558 1758.9384 1735.8937 110.3927 -212297.4119 18293.1756 0.0000 0.0000 34327.4972 -155486.2585 297.7059 -189813.7557 -155390.9455 299.4894 11.6888 40.8645 560296.8546 0.4365 0.4387 PRESSURE: 2184000 -161.882 -204.978 27.7459 -204.978 -47.0347 -148.589 27.7459 -148.588 71.9206 GPRESSURE: 2184000 -100.076 -124.213 -1.96865 -176.564 -49.1862 -117.353 102.688 -134.774 99.8757 PRESSAVG: 2184000 11.9394 -26.6718 2.2613 -26.6717 -9.50087 -1.94701 2.26132 -1.94702 -7.12948 GPRESSAVG: 2184000 12.0537 -26.6553 2.17969 -26.7474 -9.43884 -1.5484 2.4979 -1.96431 -7.15029 TIMING: 2184000 CPU: 5687.05, 0.00256118/step Wall: 5687.05, 0.00256118/step, 5.56061 hours remaining, 210.007812 MB of memory in use. ENERGY: 2184000 579.8043 1759.8168 1747.5685 95.8358 -212305.8286 18176.8570 0.0000 0.0000 34597.9980 -155347.9484 300.0518 -189945.9464 -155249.7595 298.7667 -45.6653 -16.4623 562894.1486 -1.5636 -1.5118 LDB: ============= START OF LOAD BALANCING ============== 5691.09 LDB: ============== END OF LOAD BALANCING =============== 5691.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5691.09 LDB: ============= START OF LOAD BALANCING ============== 5691.34 LDB: Largest compute 5787 load 0.021281 is 17.9% of average load 0.119102 LDB: Average compute 0.001346 is 1.1% of average load 0.119102 LDB: TIME 5691.35 LOAD: AVG 0.119102 MAX 0.159561 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.289 MB LDB: TIME 5691.35 LOAD: AVG 0.119102 MAX 0.159561 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 5691.35 LOAD: AVG 0.119102 MAX 0.159561 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5691.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5691.35 WRITING VELOCITIES TO RESTART FILE AT STEP 2185000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2185000 WRITING COORDINATES TO RESTART FILE AT STEP 2185000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2185000 -239.104 -14.7935 -36.2124 -14.7934 21.0616 -70.142 -36.2127 -70.1402 17.6708 GPRESSURE: 2185000 -213.009 -1.33234 97.548 -25.7206 43.5558 -56.2083 -79.5485 -61.0569 63.0563 PRESSAVG: 2185000 -42.9089 4.32101 -5.21153 4.321 26.3339 -9.17749 -5.21149 -9.17746 7.45962 GPRESSAVG: 2185000 -42.8342 4.30575 -4.99973 4.27223 26.1295 -9.6675 -5.35432 -8.84146 7.5926 TIMING: 2185000 CPU: 5689.74, 0.00269085/step Wall: 5689.74, 0.00269085/step, 5.84138 hours remaining, 212.007812 MB of memory in use. ENERGY: 2185000 640.0116 1761.1216 1718.2904 97.6458 -212553.6300 18415.7943 0.0000 0.0000 34565.5440 -155355.2223 299.7703 -189920.7664 -155261.9167 298.6349 -66.7906 -35.4656 561513.8656 -3.0385 -3.0374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2185000 PRESSURE: 2186000 -188.602 81.3418 103.95 81.3412 -31.2325 -25.646 103.951 -25.6451 -12.1374 GPRESSURE: 2186000 -130.775 94.905 99.5326 15.3148 12.5939 -38.1794 81.5292 36.9065 -9.40577 PRESSAVG: 2186000 -25.6593 7.78358 0.88168 7.78352 36.9478 -9.13607 0.881677 -9.13615 -10.1761 GPRESSAVG: 2186000 -25.7853 8.0315 0.949674 7.31956 37.2036 -8.77913 1.12184 -9.1786 -10.2827 TIMING: 2186000 CPU: 5692.3, 0.00255874/step Wall: 5692.3, 0.00255874/step, 5.5539 hours remaining, 212.007812 MB of memory in use. ENERGY: 2186000 615.8588 1717.1781 1750.6710 100.6334 -212222.6770 18231.4574 0.0000 0.0000 34324.0613 -155482.8170 297.6761 -189806.8783 -155388.4346 299.2059 -77.3239 -42.5288 562352.2098 0.3708 0.3785 PRESSURE: 2187000 -187.347 -47.5638 -54.0939 -47.5635 -70.1069 -50.6471 -54.0949 -50.6449 14.1473 GPRESSURE: 2187000 -151.787 -48.808 -16.4243 -97.036 -27.3886 -72.4528 -62.4411 -125.536 29.0346 PRESSAVG: 2187000 -35.3025 -0.683986 23.0775 -0.684027 -7.34114 -16.8305 23.0775 -16.8305 9.77399 GPRESSAVG: 2187000 -35.2361 -0.801161 23.1839 -0.598424 -7.2241 -17.2598 23.5803 -16.9267 9.53589 TIMING: 2187000 CPU: 5694.85, 0.0025517/step Wall: 5694.85, 0.0025517/step, 5.5379 hours remaining, 212.007812 MB of memory in use. ENERGY: 2187000 619.3537 1753.8002 1745.6845 99.9122 -212246.0042 18076.4726 0.0000 0.0000 34537.3748 -155413.4063 299.5260 -189950.7811 -155316.6411 299.2000 -81.1021 -50.0470 560149.0529 -10.9566 -10.9748 PRESSURE: 2188000 -133.147 33.9997 -34.0435 34.0002 -1.84528 -20.3294 -34.0435 -20.331 38.4136 GPRESSURE: 2188000 -88.3788 59.94 -15.2158 -10.1459 51.4699 9.5566 11.2413 118.051 40.5361 PRESSAVG: 2188000 27.0555 45.4895 24.5198 45.4895 -32.0165 -18.7104 24.5198 -18.7104 32.3326 GPRESSAVG: 2188000 26.9135 45.0239 24.7547 45.5479 -32.3898 -18.247 24.1077 -18.6534 32.6355 TIMING: 2188000 CPU: 5697.4, 0.00255087/step Wall: 5697.4, 0.00255087/step, 5.53538 hours remaining, 212.007812 MB of memory in use. ENERGY: 2188000 554.3919 1827.5465 1737.6097 112.4565 -212417.6479 18206.4892 0.0000 0.0000 34553.0710 -155426.0831 299.6622 -189979.1542 -155335.5794 299.2855 -32.1930 1.2091 561705.4808 9.1239 9.0531 LDB: ============= START OF LOAD BALANCING ============== 5701.43 LDB: ============== END OF LOAD BALANCING =============== 5701.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5701.43 LDB: ============= START OF LOAD BALANCING ============== 5701.69 LDB: Largest compute 5787 load 0.021350 is 17.9% of average load 0.119076 LDB: Average compute 0.001341 is 1.1% of average load 0.119076 LDB: TIME 5701.69 LOAD: AVG 0.119076 MAX 0.161262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.234 MB LDB: TIME 5701.69 LOAD: AVG 0.119076 MAX 0.161262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: TIME 5701.69 LOAD: AVG 0.119076 MAX 0.161262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5701.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5701.7 PRESSURE: 2189000 1.75587 115.848 -176.098 115.847 168.785 -70.5635 -176.097 -70.564 -18.4173 GPRESSURE: 2189000 1.82208 120.08 -121.88 121.755 208.06 -93.6911 -224.665 -47.7595 46.2753 PRESSAVG: 2189000 -2.25518 23.158 -44.8569 23.158 -22.3907 16.8991 -44.8569 16.899 31.7852 GPRESSAVG: 2189000 -2.11447 23.2643 -44.9668 23.0913 -22.3828 17.1872 -44.6412 16.5352 31.8077 TIMING: 2189000 CPU: 5699.97, 0.00256351/step Wall: 5699.97, 0.00256351/step, 5.56211 hours remaining, 211.492188 MB of memory in use. ENERGY: 2189000 626.5915 1818.8746 1742.5338 108.8121 -212944.9876 18656.6529 0.0000 0.0000 34602.9959 -155388.5269 300.0951 -189991.5228 -155300.8299 299.2182 50.7078 85.3857 563387.9706 2.3798 2.4368 PRESSURE: 2190000 15.1152 -94.4235 104.256 -94.4236 126.314 100.295 104.257 100.293 -130.11 GPRESSURE: 2190000 37.332 -156.923 160.484 -124.16 155.007 114.62 82.6542 126.249 -76.4955 PRESSAVG: 2190000 -11.0408 29.7563 25.6652 29.7563 16.5153 -1.18147 25.6653 -1.18149 -5.18735 GPRESSAVG: 2190000 -11.0013 30.0088 25.4208 29.8737 16.9394 -1.18899 25.4886 -1.13869 -5.67244 TIMING: 2190000 CPU: 5702.52, 0.00255642/step Wall: 5702.52, 0.00255642/step, 5.54602 hours remaining, 211.695312 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: 2190000 582.0589 1793.9157 1738.9838 106.9106 -212517.3282 18331.5775 0.0000 0.0000 34341.6287 -155622.2532 297.8284 -189963.8818 -155526.7657 298.8825 3.7732 38.6146 561150.3283 0.0957 0.0886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2190000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2190000 WRITING COORDINATES TO RESTART FILE AT STEP 2190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2191000 114.312 -164.188 -5.03556 -164.189 8.9501 11.7583 -5.03666 11.76 -108.542 GPRESSURE: 2191000 166.206 -179.308 -96.4757 -77.1123 13.0644 47.4753 87.7878 5.9092 -66.8513 PRESSAVG: 2191000 -25.0053 8.90167 7.26408 8.90166 25.0615 -33.1414 7.26407 -33.1414 -19.8839 GPRESSAVG: 2191000 -25.0022 9.20008 7.24907 9.02941 24.9541 -33.6766 7.06997 -33.2202 -19.9172 TIMING: 2191000 CPU: 5705.28, 0.00276054/step Wall: 5705.28, 0.00276054/step, 5.98807 hours remaining, 211.695312 MB of memory in use. ENERGY: 2191000 623.8140 1776.0918 1705.9012 96.8815 -212779.8074 18511.8589 0.0000 0.0000 34415.3119 -155649.9481 298.4674 -190065.2600 -155552.0765 298.7956 4.9066 37.4731 562091.3175 -6.6092 -6.6551 PRESSURE: 2192000 -17.557 57.8011 -117.306 57.8015 -261.133 49.4588 -117.305 49.4589 -135.434 GPRESSURE: 2192000 62.9143 1.33665 -106.557 31.2521 -233.525 50.8002 -137.565 13.655 -146.841 PRESSAVG: 2192000 26.3135 -8.8594 -1.50514 -8.85941 -5.25482 22.2681 -1.50513 22.2681 -9.01498 GPRESSAVG: 2192000 26.2525 -9.1494 -1.11307 -9.23139 -5.27027 22.7547 -1.6383 21.9904 -9.01924 TIMING: 2192000 CPU: 5707.84, 0.00255538/step Wall: 5707.84, 0.00255538/step, 5.54233 hours remaining, 211.695312 MB of memory in use. ENERGY: 2192000 584.3891 1803.5652 1733.5284 108.7929 -212348.2335 18118.5416 0.0000 0.0000 34534.3920 -155465.0243 299.5002 -189999.4163 -155367.6725 298.8475 -138.0413 -105.8173 562789.0368 4.0146 3.9877 LDB: ============= START OF LOAD BALANCING ============== 5711.87 LDB: ============== END OF LOAD BALANCING =============== 5711.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5711.88 LDB: ============= START OF LOAD BALANCING ============== 5712.13 LDB: Largest compute 5787 load 0.019904 is 16.7% of average load 0.119116 LDB: Average compute 0.001343 is 1.1% of average load 0.119116 LDB: TIME 5712.14 LOAD: AVG 0.119116 MAX 0.161552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 5712.14 LOAD: AVG 0.119116 MAX 0.161552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 5712.14 LOAD: AVG 0.119116 MAX 0.161552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 5712.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5712.14 PRESSURE: 2193000 -379.57 188.527 90.539 188.527 -72.35 -149.715 90.5391 -149.715 -147.764 GPRESSURE: 2193000 -315.675 203.126 142.874 120.45 -84.4027 -80.9055 106.776 -122.962 -107.102 PRESSAVG: 2193000 20.9296 -17.7895 -14.7954 -17.7895 -12.18 3.02251 -14.7954 3.02247 10.1137 GPRESSAVG: 2193000 21.0033 -17.9324 -15.1198 -17.5287 -12.14 2.65037 -14.3472 3.53954 9.9647 TIMING: 2193000 CPU: 5710.41, 0.00257008/step Wall: 5710.41, 0.00257008/step, 5.57351 hours remaining, 211.492188 MB of memory in use. ENERGY: 2193000 583.1511 1756.6021 1742.2711 100.7097 -212010.3923 18069.3497 0.0000 0.0000 34377.0335 -155381.2751 298.1355 -189758.3086 -155289.5592 298.7425 -199.8949 -169.0598 562446.0085 6.2878 6.2760 PRESSURE: 2194000 -140.093 9.4137 37.9581 9.41263 -31.7945 40.0926 37.9571 40.0934 -80.3282 GPRESSURE: 2194000 -177.924 -35.7646 21.1713 17.2053 18.5644 3.52756 -40.3296 -3.16021 1.42565 PRESSAVG: 2194000 7.32537 14.5719 18.4792 14.5719 34.0738 0.720393 18.4792 0.720402 -31.5502 GPRESSAVG: 2194000 7.09718 14.8272 18.7627 14.4941 33.9712 0.953423 18 0.258697 -31.4695 TIMING: 2194000 CPU: 5712.96, 0.00254968/step Wall: 5712.96, 0.00254968/step, 5.52855 hours remaining, 211.492188 MB of memory in use. ENERGY: 2194000 568.2729 1803.0173 1703.9326 120.2676 -212111.3549 18084.2645 0.0000 0.0000 34561.9520 -155269.6480 299.7392 -189831.6000 -155175.6522 299.0727 -84.0720 -52.6446 561177.0615 3.2830 3.1996 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2195000 WRITING COORDINATES TO RESTART FILE AT STEP 2195000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2195000 -108.948 52.0705 -70.7459 52.0699 -89.7116 -145.781 -70.7457 -145.782 -185.684 GPRESSURE: 2195000 -80.005 -51.5107 -167.1 180.662 -20.988 -196.849 -72.9412 -18.5575 -192.741 PRESSAVG: 2195000 3.8726 -15.3286 -15.5867 -15.3287 -25.2131 -3.1489 -15.5867 -3.14895 18.6781 GPRESSAVG: 2195000 3.62302 -15.5184 -15.7825 -15.2331 -24.9985 -3.62528 -15.5286 -2.12603 18.7581 TIMING: 2195000 CPU: 5715.63, 0.00267052/step Wall: 5715.63, 0.00267052/step, 5.78983 hours remaining, 211.492188 MB of memory in use. ENERGY: 2195000 613.3963 1796.7814 1726.7399 104.2341 -212375.3831 18202.5609 0.0000 0.0000 34915.5886 -155016.0820 302.8061 -189931.6706 -154915.2481 299.8552 -128.1143 -97.9114 563864.5318 -0.8875 -0.8725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2195000 WRITING VELOCITIES TO RESTART FILE AT STEP 2195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2196000 121.401 22.8183 -195.876 22.8196 247.193 -47.7111 -195.875 -47.7125 -140.445 GPRESSURE: 2196000 149.965 27.1868 -174.152 86.6553 288.96 -38.5579 -215.597 -30.9012 -124.157 PRESSAVG: 2196000 20.2935 1.67999 12.0875 1.67999 -19.5778 28.6929 12.0875 28.6929 -5.82904 GPRESSAVG: 2196000 20.7693 1.86901 12.1419 1.86282 -19.8 29.2813 12.5123 28.1067 -5.88942 TIMING: 2196000 CPU: 5718.34, 0.00271258/step Wall: 5718.34, 0.00271258/step, 5.88027 hours remaining, 211.492188 MB of memory in use. ENERGY: 2196000 609.0385 1791.6617 1728.5381 95.2145 -212794.5399 18381.3217 0.0000 0.0000 34419.4007 -155769.3646 298.5029 -190188.7654 -155680.1438 299.1183 76.0498 104.9229 560488.2981 -1.7045 -1.6400 LDB: ============= START OF LOAD BALANCING ============== 5722.38 LDB: ============== END OF LOAD BALANCING =============== 5722.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5722.38 LDB: ============= START OF LOAD BALANCING ============== 5722.64 LDB: Largest compute 5787 load 0.021180 is 17.8% of average load 0.119053 LDB: Average compute 0.001343 is 1.1% of average load 0.119053 LDB: TIME 5722.64 LOAD: AVG 0.119053 MAX 0.160821 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.262 MB LDB: TIME 5722.64 LOAD: AVG 0.119053 MAX 0.160821 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.332 MB LDB: TIME 5722.64 LOAD: AVG 0.119053 MAX 0.160821 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.332 MB LDB: ============== END OF LOAD BALANCING =============== 5722.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5722.65 PRESSURE: 2197000 73.6556 -34.4668 -156.746 -34.4668 -66.9961 89.4728 -156.746 89.4723 -234.78 GPRESSURE: 2197000 102.259 1.25745 -188.909 -21.5044 -74.0917 -1.84724 -138.749 133.638 -157.125 PRESSAVG: 2197000 -2.59414 -11.0589 0.812478 -11.0589 -32.6962 -14.835 0.812483 -14.835 34.5228 GPRESSAVG: 2197000 -2.67376 -11.0077 0.379911 -11.6059 -32.496 -15.5726 1.3007 -14.8056 34.3612 TIMING: 2197000 CPU: 5720.91, 0.00257117/step Wall: 5720.91, 0.00257117/step, 5.57302 hours remaining, 211.492188 MB of memory in use. ENERGY: 2197000 602.8752 1768.2000 1728.7589 115.1605 -212523.4911 18194.3984 0.0000 0.0000 34382.6304 -155731.4677 298.1840 -190114.0981 -155644.7484 297.9977 -76.0401 -42.9858 560900.4312 -0.2559 -0.2695 PRESSURE: 2198000 108.612 -34.5966 -118.492 -34.596 71.9919 30.2953 -118.492 30.295 -55.2326 GPRESSURE: 2198000 142.239 -82.6688 -121.792 -12.6164 28.8256 139.736 -67.103 4.48801 40.6251 PRESSAVG: 2198000 -0.878923 23.1632 10.3107 23.1632 20.2572 25.2604 10.3107 25.2604 11.9066 GPRESSAVG: 2198000 -1.10706 22.6335 10.6255 23.9046 19.9696 25.6325 9.84512 25.3917 12.2278 TIMING: 2198000 CPU: 5723.47, 0.00255338/step Wall: 5723.47, 0.00255338/step, 5.53373 hours remaining, 211.492188 MB of memory in use. ENERGY: 2198000 571.7424 1789.8928 1749.7382 106.6586 -212659.8844 18238.1875 0.0000 0.0000 34450.8585 -155752.8063 298.7757 -190203.6648 -155660.2359 298.9188 41.7904 70.5633 560642.7115 10.4283 10.3634 PRESSURE: 2199000 -112.803 -12.5852 -106.934 -12.5852 -60.6162 -53.2708 -106.934 -53.271 68.7027 GPRESSURE: 2199000 -64.607 -94.5168 -184.254 87.4214 -29.9059 57.7295 -180.692 -110.925 85.7808 PRESSAVG: 2199000 -8.07586 -22.4689 0.0501911 -22.4689 -8.50279 12.6042 0.0501407 12.6042 6.08076 GPRESSAVG: 2199000 -7.72715 -22.5455 0.179945 -22.3999 -8.64566 12.3572 -0.313198 12.7057 6.1424 TIMING: 2199000 CPU: 5726.03, 0.00256177/step Wall: 5726.03, 0.00256177/step, 5.55121 hours remaining, 211.492188 MB of memory in use. ENERGY: 2199000 605.1113 1786.3317 1726.5197 111.5574 -212413.9553 18290.1942 0.0000 0.0000 34344.4350 -155549.8061 297.8528 -189894.2411 -155459.7276 298.6225 -34.9054 -2.9107 561402.2685 -3.4993 -3.4101 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 2200000 -212.094 38.6068 105.133 38.6049 85.7814 1.92224 105.134 1.92377 42.1223 GPRESSURE: 2200000 -208.88 27.2441 56.3429 37.4125 124.525 28.7267 135.587 -61.2316 114.009 PRESSAVG: 2200000 -5.29506 -27.3033 -10.4454 -27.3033 15.3294 16.5579 -10.4454 16.5578 -13.7092 GPRESSAVG: 2200000 -5.27399 -26.6678 -10.2581 -27.9856 15.2983 16.2664 -10.6455 16.3326 -13.8165 TIMING: 2200000 CPU: 5728.82, 0.00278943/step Wall: 5728.82, 0.00278943/step, 6.04377 hours remaining, 211.492188 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: 2200000 612.6449 1796.6465 1722.2971 109.3094 -212118.6698 18210.9233 0.0000 0.0000 34274.5273 -155392.3215 297.2465 -189666.8487 -155304.7458 299.0218 -28.0635 9.8844 561515.1122 -1.2250 -1.2641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200000 LDB: ============= START OF LOAD BALANCING ============== 5732.93 LDB: ============== END OF LOAD BALANCING =============== 5732.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5732.94 LDB: ============= START OF LOAD BALANCING ============== 5733.19 LDB: Largest compute 5787 load 0.019360 is 16.3% of average load 0.119067 LDB: Average compute 0.001337 is 1.1% of average load 0.119067 LDB: TIME 5733.19 LOAD: AVG 0.119067 MAX 0.161208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.035 MB LDB: TIME 5733.19 LOAD: AVG 0.119067 MAX 0.161208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.035 MB LDB: TIME 5733.19 LOAD: AVG 0.119067 MAX 0.161208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.035 MB LDB: ============== END OF LOAD BALANCING =============== 5733.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5733.2 PRESSURE: 2201000 -224.307 -17.3065 50.8248 -17.3074 -187.629 21.9386 50.8232 21.9382 -44.6624 GPRESSURE: 2201000 -217.215 -90.4081 66.9282 -9.52237 -127.409 -5.99053 83.55 18.1405 -3.2427 PRESSAVG: 2201000 -1.72207 -17.3736 4.23288 -17.3736 11.649 -30.7138 4.23292 -30.7138 0.588261 GPRESSAVG: 2201000 -2.18299 -17.5572 3.81286 -17.4547 11.7809 -30.2169 4.30542 -30.8796 0.697097 TIMING: 2201000 CPU: 5731.47, 0.00264848/step Wall: 5731.47, 0.00264848/step, 5.73764 hours remaining, 210.523438 MB of memory in use. ENERGY: 2201000 619.1705 1820.1727 1751.7921 91.5998 -212254.8317 18028.4872 0.0000 0.0000 34529.1513 -155414.4582 299.4547 -189943.6095 -155316.1881 299.1991 -152.1994 -115.9557 561582.6410 3.5051 3.4317 PRESSURE: 2202000 -59.316 27.2728 -39.7011 27.2721 -17.0309 -3.95801 -39.7023 -3.95835 -75.5478 GPRESSURE: 2202000 -37.5767 26.9827 -21.3746 10.917 5.12206 72.2457 -23.9346 -22.7307 -21.9391 PRESSAVG: 2202000 -23.1952 -31.0886 22.117 -31.0886 56.5783 4.90276 22.1169 4.90271 -17.3357 GPRESSAVG: 2202000 -22.8933 -30.9735 21.6574 -31.0329 56.3306 4.65591 22.5741 4.25277 -17.4737 TIMING: 2202000 CPU: 5734.02, 0.00255901/step Wall: 5734.02, 0.00255901/step, 5.5431 hours remaining, 210.726562 MB of memory in use. ENERGY: 2202000 584.8508 1774.7684 1739.8108 108.2127 -212636.0089 18335.2604 0.0000 0.0000 34447.4918 -155645.6139 298.7465 -190093.1057 -155556.8488 298.8274 -50.6316 -18.1312 562333.6749 5.3491 5.3212 PRESSURE: 2203000 -12.8124 -12.0318 -16.3784 -12.0328 -145.385 -120.295 -16.3793 -120.294 -267.605 GPRESSURE: 2203000 76.9332 -8.55376 42.9969 -99.1327 -126.01 -119.748 -113.909 -91.5781 -265.434 PRESSAVG: 2203000 66.8179 -10.0542 -22.8152 -10.0542 -46.71 3.93158 -22.8152 3.9316 -2.17918 GPRESSAVG: 2203000 66.6163 -9.86507 -22.5663 -10.2132 -46.5476 3.54802 -23.1072 4.45973 -2.10354 TIMING: 2203000 CPU: 5736.58, 0.00256019/step Wall: 5736.58, 0.00256019/step, 5.54494 hours remaining, 210.726562 MB of memory in use. ENERGY: 2203000 618.2339 1745.8931 1761.8227 106.9866 -212822.6392 18363.9844 0.0000 0.0000 34434.5822 -155791.1362 298.6346 -190225.7184 -155697.8548 297.9212 -141.9341 -104.8367 561734.6061 5.9762 5.9884 PRESSURE: 2204000 81.4678 -7.64591 -29.9287 -7.64641 -174.502 222.731 -29.9287 222.732 -40.6811 GPRESSURE: 2204000 139.197 -5.72282 -77.4013 -9.74688 -116.063 208.057 -18.5282 166.331 -49.3957 PRESSAVG: 2204000 41.9166 -1.87716 -31.4152 -1.87715 -17.2318 -4.0159 -31.4152 -4.01588 -20.4831 GPRESSAVG: 2204000 42.1385 -2.18315 -31.5544 -1.72432 -17.1374 -3.89097 -31.6407 -4.23716 -20.705 TIMING: 2204000 CPU: 5739.14, 0.00255376/step Wall: 5739.14, 0.00255376/step, 5.53032 hours remaining, 210.726562 MB of memory in use. ENERGY: 2204000 604.1711 1746.8747 1740.0496 98.3614 -212356.1234 18217.7583 0.0000 0.0000 34385.8041 -155563.1042 298.2115 -189948.9083 -155472.1687 298.0839 -44.5716 -8.7540 561825.8889 1.4006 1.4320 LDB: ============= START OF LOAD BALANCING ============== 5743.17 LDB: ============== END OF LOAD BALANCING =============== 5743.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5743.17 LDB: ============= START OF LOAD BALANCING ============== 5743.43 LDB: Largest compute 5787 load 0.020689 is 17.4% of average load 0.119158 LDB: Average compute 0.001344 is 1.1% of average load 0.119158 LDB: TIME 5743.43 LOAD: AVG 0.119158 MAX 0.162111 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 5743.43 LOAD: AVG 0.119158 MAX 0.162111 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 5743.43 LOAD: AVG 0.119158 MAX 0.162111 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 5743.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5743.44 PRESSURE: 2205000 -171.937 -34.033 -22.3501 -34.0332 104.565 -11.1877 -22.3502 -11.1871 -192.065 GPRESSURE: 2205000 -126.883 -11.4571 -133.214 -18.2566 137.624 17.9791 65.2367 37.3243 -177.814 PRESSAVG: 2205000 -1.07482 -25.5032 -20.6985 -25.5032 -0.607603 25.665 -20.6985 25.665 -5.01607 GPRESSAVG: 2205000 -1.3762 -25.3815 -20.2516 -25.5498 -0.821415 25.9149 -20.7895 25.5015 -4.78639 TIMING: 2205000 CPU: 5741.71, 0.00257121/step Wall: 5741.71, 0.00257121/step, 5.56737 hours remaining, 212.003906 MB of memory in use. ENERGY: 2205000 646.4692 1750.8580 1732.7630 105.1315 -212637.1892 18200.0536 0.0000 0.0000 34758.4159 -155443.4980 301.4430 -190201.9139 -155344.6358 299.0427 -86.4789 -55.6910 560012.7798 -2.2328 -2.3280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2205000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2205000 WRITING COORDINATES TO RESTART FILE AT STEP 2205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2206000 -287.026 -55.4265 80.1089 -55.4261 -104.935 -44.2377 80.1098 -44.2359 -78.5516 GPRESSURE: 2206000 -212.457 -158.004 36.2254 42.7606 -123.976 -60.2158 7.14433 -68.3809 -31.3448 PRESSAVG: 2206000 -10.0961 1.93454 29.7196 1.93455 9.42143 11.386 29.7196 11.386 13.4048 GPRESSAVG: 2206000 -10.0102 1.87596 29.7302 1.58992 9.4576 11.7527 29.7207 11.2607 13.4327 TIMING: 2206000 CPU: 5744.28, 0.00257196/step Wall: 5744.28, 0.00257196/step, 5.56829 hours remaining, 212.207031 MB of memory in use. ENERGY: 2206000 615.7320 1780.4505 1734.7700 99.3950 -212524.0320 18025.5288 0.0000 0.0000 34269.8807 -155998.2751 297.2062 -190268.1557 -155908.7929 298.4985 -156.8374 -122.5927 560338.8765 4.2434 4.2934 PRESSURE: 2207000 7.65163 -332.536 40.3813 -332.536 74.443 -65.2796 40.3806 -65.2798 127.596 GPRESSURE: 2207000 57.3295 -303.531 -31.0095 -279.319 118.971 -45.7955 23.9812 -78.4772 121.465 PRESSAVG: 2207000 16.4899 -22.1124 10.4729 -22.1124 -26.1494 -18.4879 10.4729 -18.4879 21.7263 GPRESSAVG: 2207000 16.5569 -22.5703 10.1097 -21.7523 -25.9881 -18.7968 10.592 -18.4976 21.6577 TIMING: 2207000 CPU: 5746.84, 0.00255653/step Wall: 5746.84, 0.00255653/step, 5.53417 hours remaining, 212.207031 MB of memory in use. ENERGY: 2207000 598.5933 1738.4490 1744.0781 108.5603 -212746.2563 18300.7845 0.0000 0.0000 34446.4648 -155809.3264 298.7376 -190255.7911 -155718.4787 297.3108 69.8968 99.2552 561331.7862 4.0223 4.0755 PRESSURE: 2208000 -126.978 133.518 22.0572 133.518 -151.115 70.4436 22.0568 70.4438 -145.938 GPRESSURE: 2208000 -62.3532 177.806 -23.3688 81.481 -106.784 95.3774 -16.4253 128.091 -156.976 PRESSAVG: 2208000 12.4595 -13.6751 2.94691 -13.6751 -15.7239 -36.9697 2.94692 -36.9697 -8.37751 GPRESSAVG: 2208000 12.6176 -13.9476 3.29694 -13.8979 -15.8052 -37.0538 2.76957 -36.7562 -8.14534 TIMING: 2208000 CPU: 5749.4, 0.00256207/step Wall: 5749.4, 0.00256207/step, 5.54546 hours remaining, 212.207031 MB of memory in use. ENERGY: 2208000 627.4215 1800.2759 1737.5045 98.9641 -212484.6108 18183.3898 0.0000 0.0000 34431.4946 -155605.5603 298.6078 -190037.0550 -155519.4639 297.9736 -141.3436 -108.7044 561342.3366 -3.8806 -3.7776 LDB: ============= START OF LOAD BALANCING ============== 5753.44 LDB: ============== END OF LOAD BALANCING =============== 5753.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5753.44 LDB: ============= START OF LOAD BALANCING ============== 5753.69 LDB: Largest compute 5787 load 0.020608 is 17.3% of average load 0.119063 LDB: Average compute 0.001337 is 1.1% of average load 0.119063 LDB: TIME 5753.7 LOAD: AVG 0.119063 MAX 0.161516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.363 MB LDB: TIME 5753.7 LOAD: AVG 0.119063 MAX 0.161516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.566 MB LDB: TIME 5753.7 LOAD: AVG 0.119063 MAX 0.161516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5753.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5753.7 PRESSURE: 2209000 -89.2024 95.945 86.0525 95.9462 -272.628 -41.3775 86.0529 -41.3778 -32.9656 GPRESSURE: 2209000 -28.4379 20.0107 108.491 100.575 -219.658 -85.5966 95.1186 -24.8325 -47.8282 PRESSAVG: 2209000 30.0931 26.5935 30.5896 26.5934 -16.5096 -4.18643 30.5896 -4.18641 -19.4673 GPRESSAVG: 2209000 30.2465 27.2207 30.4863 26.6925 -16.5498 -4.22922 30.9345 -4.17455 -19.5578 TIMING: 2209000 CPU: 5751.97, 0.00257398/step Wall: 5751.97, 0.00257398/step, 5.57053 hours remaining, 211.550781 MB of memory in use. ENERGY: 2209000 629.2070 1741.0466 1754.5961 92.9362 -212118.2509 18169.6739 0.0000 0.0000 34499.2949 -155231.4962 299.1958 -189730.7911 -155139.4671 299.0820 -131.5986 -98.6415 562305.9187 -1.9613 -1.9537 WRITING COORDINATES TO DCD FILE MD.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: 2210000 207.336 199.203 -43.2217 199.204 412.217 -114.824 -43.2227 -114.825 215.18 GPRESSURE: 2210000 264.298 146.204 -61.8393 160.722 388.791 -47.7318 -54.85 17.7373 282.302 PRESSAVG: 2210000 23.9378 -3.11356 -25.6857 -3.11353 -28.4585 -19.7417 -25.6857 -19.7417 4.88651 GPRESSAVG: 2210000 23.6649 -3.73542 -25.6832 -3.29561 -28.5319 -19.6728 -25.9681 -19.9186 5.25765 TIMING: 2210000 CPU: 5754.56, 0.00258341/step Wall: 5754.56, 0.00258341/step, 5.59022 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: 2210000 575.3939 1856.3132 1743.4372 88.3991 -212911.0390 18783.2257 0.0000 0.0000 34619.9292 -155244.3406 300.2420 -189864.2698 -155149.9459 299.3772 278.2445 311.7968 560323.8707 0.1219 0.1302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2210000 PRESSURE: 2211000 26.2475 0.236682 24.6941 0.237041 118.246 49.5738 24.6936 49.5722 -175.961 GPRESSURE: 2211000 -7.14993 2.94778 4.86242 -35.0973 145.591 28.3317 13.2041 102.703 -87.6027 PRESSAVG: 2211000 2.63586 3.73437 -28.2465 3.73438 -5.17866 -19.1061 -28.2465 -19.1061 -1.44059 GPRESSAVG: 2211000 2.48289 3.705 -28.2052 3.98699 -5.21276 -18.7923 -28.2426 -19.0051 -1.4133 TIMING: 2211000 CPU: 5757.12, 0.0025624/step Wall: 5757.12, 0.0025624/step, 5.54404 hours remaining, 211.550781 MB of memory in use. ENERGY: 2211000 566.8836 1780.1493 1747.6889 101.8713 -212187.2428 18117.3935 0.0000 0.0000 34613.8982 -155259.3581 300.1897 -189873.2563 -155163.6089 299.3577 -10.4891 16.9461 562092.7946 -1.3278 -1.3811 PRESSURE: 2212000 -66.9456 92.3148 69.2591 92.3155 -146.106 145.001 69.2597 145.001 14.8958 GPRESSURE: 2212000 14.4213 115.859 14.3281 91.0241 -97.0033 195.14 67.8464 105.618 -7.6537 PRESSAVG: 2212000 -24.654 2.41139 -24.2817 2.4114 29.7522 24.2562 -24.2817 24.2561 -19.1076 GPRESSAVG: 2212000 -24.3853 2.74999 -24.391 2.10976 29.7191 24.2729 -24.4009 23.9583 -19.3274 TIMING: 2212000 CPU: 5759.68, 0.00255886/step Wall: 5759.68, 0.00255886/step, 5.53567 hours remaining, 211.550781 MB of memory in use. ENERGY: 2212000 582.9769 1747.0624 1745.4742 93.7758 -212345.5110 18359.1184 0.0000 0.0000 34719.3524 -155097.7508 301.1042 -189817.1033 -155010.4076 299.3028 -66.0520 -30.0786 563064.9268 -4.6698 -4.6645 LDB: ============= START OF LOAD BALANCING ============== 5763.71 LDB: ============== END OF LOAD BALANCING =============== 5763.71 LDB: =============== DONE WITH MIGRATION ================ 5763.71 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5763.97 LDB: Largest compute 5787 load 0.020814 is 17.5% of average load 0.119111 LDB: Average compute 0.001332 is 1.1% of average load 0.119111 LDB: TIME 5763.97 LOAD: AVG 0.119111 MAX 0.160515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.031 MB LDB: TIME 5763.97 LOAD: AVG 0.119111 MAX 0.160515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.031 MB LDB: TIME 5763.97 LOAD: AVG 0.119111 MAX 0.160515 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5763.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5763.98 PRESSURE: 2213000 -279.457 75.225 -64.7876 75.2259 -86.9647 103.043 -64.7869 103.045 -223.922 GPRESSURE: 2213000 -229.594 79.7317 -123.966 60.5519 -23.6705 74.8767 -101.518 135.427 -233.573 PRESSAVG: 2213000 -3.20105 38.3396 -23.7901 38.3396 -12.4041 -2.14398 -23.7901 -2.14402 22.5078 GPRESSAVG: 2213000 -3.13225 38.0616 -23.5721 38.6229 -12.3614 -2.2653 -23.5614 -1.98027 22.3474 TIMING: 2213000 CPU: 5762.25, 0.0025736/step Wall: 5762.25, 0.0025736/step, 5.56683 hours remaining, 212.125000 MB of memory in use. ENERGY: 2213000 622.5247 1768.9833 1757.6801 98.3952 -212077.9883 17960.4661 0.0000 0.0000 34682.9390 -155186.9999 300.7884 -189869.9389 -155096.9527 299.3578 -196.7812 -162.2793 561286.8085 2.3009 2.2846 PRESSURE: 2214000 22.8976 -6.52748 -49.3723 -6.52722 -27.288 -49.9821 -49.3714 -49.9826 -16.927 GPRESSURE: 2214000 96.2549 21.1197 -68.0727 -119.262 -12.3751 -89.5173 1.58023 44.3405 -1.07282 PRESSAVG: 2214000 3.36333 -22.57 -21.932 -22.57 -26.3673 16.267 -21.9319 16.267 34.028 GPRESSAVG: 2214000 3.07769 -23.2724 -21.6073 -22.6496 -26.3082 16.0014 -22.4366 16.4077 34.2073 TIMING: 2214000 CPU: 5764.81, 0.00255991/step Wall: 5764.81, 0.00255991/step, 5.53651 hours remaining, 212.125000 MB of memory in use. ENERGY: 2214000 630.1606 1840.0836 1723.8447 98.0303 -212132.8305 18203.4664 0.0000 0.0000 34602.0209 -155035.2238 300.0867 -189637.2448 -154945.8265 299.5077 -7.1058 27.6023 561631.7229 3.6747 3.6589 PRESSURE: 2215000 113.273 54.3488 -57.9443 54.3475 54.1244 -85.8266 -57.9444 -85.8253 -120.965 GPRESSURE: 2215000 204.764 75.1653 -79.5866 -2.99582 70.9009 -29.1167 -29.8355 -124.115 -150.527 PRESSAVG: 2215000 4.44683 -19.5634 -23.9902 -19.5634 -4.23848 -16.3551 -23.9902 -16.3551 6.11046 GPRESSAVG: 2215000 4.51267 -19.089 -24.1395 -19.6459 -4.37106 -15.9978 -23.522 -16.5488 5.77222 TIMING: 2215000 CPU: 5767.38, 0.0025716/step Wall: 5767.38, 0.0025716/step, 5.56109 hours remaining, 212.125000 MB of memory in use. ENERGY: 2215000 581.0659 1769.0643 1772.7017 103.4494 -212428.8836 18440.6261 0.0000 0.0000 34536.7685 -155225.2076 299.5208 -189761.9761 -155124.4784 299.5990 15.4776 41.7126 563764.6215 2.1063 1.9713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2215000 WRITING COORDINATES TO DCD FILE MD.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 -374.041 0.279713 19.6455 0.279211 -31.0989 33.2648 19.6457 33.2645 -21.4193 GPRESSURE: 2216000 -320.397 -33.5283 -53.6281 26.5649 4.35516 92.9202 -84.0596 -47.1148 -15.7323 PRESSAVG: 2216000 -16.3854 -4.94334 7.12655 -4.94332 -3.07065 -7.93223 7.12653 -7.93224 14.8969 GPRESSAVG: 2216000 -16.2292 -4.31934 6.84817 -4.94537 -3.23166 -8.05576 7.47033 -8.04591 14.7411 TIMING: 2216000 CPU: 5770.03, 0.00264105/step Wall: 5770.03, 0.00264105/step, 5.71053 hours remaining, 212.125000 MB of memory in use. ENERGY: 2216000 628.8153 1789.0750 1732.2578 103.8379 -212007.5383 18034.4575 0.0000 0.0000 34503.2508 -155215.8440 299.2301 -189719.0948 -155122.9279 299.2271 -142.1863 -110.5915 563441.3470 -1.5197 -1.5733 LDB: ============= START OF LOAD BALANCING ============== 5774.06 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5774.06 LDB: =============== DONE WITH MIGRATION ================ 5774.06 LDB: ============= START OF LOAD BALANCING ============== 5774.32 LDB: Largest compute 5787 load 0.021061 is 17.7% of average load 0.119107 LDB: Average compute 0.001342 is 1.1% of average load 0.119107 LDB: TIME 5774.32 LOAD: AVG 0.119107 MAX 0.163926 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 5774.32 LOAD: AVG 0.119107 MAX 0.163926 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 5774.32 LOAD: AVG 0.119107 MAX 0.163926 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 5774.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5774.33 PRESSURE: 2217000 112.55 -119.232 5.01015 -119.231 121.415 -34.2336 5.01039 -34.2351 -1.99255 GPRESSURE: 2217000 139.735 -153.511 -70.466 -134.509 91.6659 84.0569 -40.9967 -111.263 94.1661 PRESSAVG: 2217000 32.1316 5.31747 0.611328 5.31748 -36.7434 0.207498 0.611322 0.20752 7.88609 GPRESSAVG: 2217000 31.9143 5.81527 0.877825 4.80439 -36.4194 0.335081 0.245633 0.132074 8.17001 TIMING: 2217000 CPU: 5772.6, 0.00257684/step Wall: 5772.6, 0.00257684/step, 5.57099 hours remaining, 213.800781 MB of memory in use. ENERGY: 2217000 617.4540 1790.2213 1751.4639 110.8611 -212006.6267 18346.7923 0.0000 0.0000 34238.1541 -155151.6800 296.9310 -189389.8341 -155063.7728 299.9377 77.3241 108.5225 562112.5161 1.0915 1.2216 PRESSURE: 2218000 -192.66 64.2168 142.49 64.2175 -81.8609 148.888 142.49 148.888 -133.556 GPRESSURE: 2218000 -177.404 4.15186 54.6382 20.7132 -75.7904 221.85 180.554 32.5405 -66.3531 PRESSAVG: 2218000 33.5332 29.4232 8.867 29.4233 9.54423 -19.8159 8.86701 -19.8159 -27.4809 GPRESSAVG: 2218000 33.5812 29.0041 8.58275 29.7805 9.6788 -19.6647 9.17832 -19.6844 -27.7994 TIMING: 2218000 CPU: 5775.16, 0.0025611/step Wall: 5775.16, 0.0025611/step, 5.53625 hours remaining, 214.000000 MB of memory in use. ENERGY: 2218000 613.0374 1828.0561 1741.6772 107.9998 -212321.0799 18107.4486 0.0000 0.0000 34582.8510 -155340.0098 299.9204 -189922.8608 -155242.8614 299.8835 -136.0258 -106.5159 563145.5721 5.1989 5.1535 PRESSURE: 2219000 -95.6752 -123.381 40.8732 -123.381 166.324 25.2578 40.8711 25.2567 78.4575 GPRESSURE: 2219000 -154.83 -126.164 7.06588 -141.931 225.6 -71.8545 -7.27267 110.202 179.442 PRESSAVG: 2219000 11.9709 -14.7467 11.8185 -14.7467 3.1407 -12.202 11.8184 -12.202 -25.3659 GPRESSAVG: 2219000 11.8307 -14.8498 12.3261 -15.0194 3.20583 -12.2503 11.7894 -11.924 -25.6356 TIMING: 2219000 CPU: 5777.73, 0.00256412/step Wall: 5777.73, 0.00256412/step, 5.54206 hours remaining, 214.000000 MB of memory in use. ENERGY: 2219000 642.4271 1805.8906 1757.0183 104.3558 -212351.9655 18335.4887 0.0000 0.0000 34323.3643 -155383.4206 297.6700 -189706.7849 -155287.0204 298.8270 49.7021 83.4038 561474.2844 -3.4181 -3.5330 PRESSURE: 2220000 290.494 -1.2358 -15.0623 -1.23562 -79.8821 -0.251093 -15.0627 -0.250396 101.228 GPRESSURE: 2220000 325.132 -3.42365 -68.3087 -10.1884 -21.1003 -4.79281 34.0939 -31.8626 102.884 PRESSAVG: 2220000 6.07398 1.83271 7.82367 1.83272 8.86273 -11.9771 7.82369 -11.9771 -4.48783 GPRESSAVG: 2220000 6.38456 2.03121 7.2397 1.88048 8.67578 -11.844 8.31081 -11.8916 -4.42331 TIMING: 2220000 CPU: 5780.29, 0.00256507/step Wall: 5780.29, 0.00256507/step, 5.5434 hours remaining, 214.000000 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: 2220000 609.5101 1815.0900 1736.4299 102.3689 -212752.0460 18464.3359 0.0000 0.0000 34574.2613 -155450.0498 299.8459 -190024.3111 -155357.2571 299.1947 103.9467 135.6384 561509.8720 3.4830 3.5457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2220000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 5784.35 LDB: ============== END OF LOAD BALANCING =============== 5784.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5784.36 LDB: ============= START OF LOAD BALANCING ============== 5784.61 LDB: Largest compute 5787 load 0.022271 is 18.7% of average load 0.119058 LDB: Average compute 0.001348 is 1.1% of average load 0.119058 LDB: TIME 5784.62 LOAD: AVG 0.119058 MAX 0.164499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.223 MB LDB: TIME 5784.62 LOAD: AVG 0.119058 MAX 0.164499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.223 MB LDB: TIME 5784.62 LOAD: AVG 0.119058 MAX 0.164499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5784.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5784.62 PRESSURE: 2221000 -171.097 -74.5867 78.9156 -74.5872 -131.87 202.43 78.9144 202.429 -137.643 GPRESSURE: 2221000 -79.6063 -115.196 56.2321 -136.565 -169.682 197.98 71.0687 209.815 -80.3352 PRESSAVG: 2221000 4.5057 5.21631 -17.1936 5.21632 -4.80233 25.5883 -17.1936 25.5883 -9.95484 GPRESSAVG: 2221000 4.33364 5.16183 -16.7422 5.08845 -4.7016 25.4089 -17.5173 25.3897 -9.69758 TIMING: 2221000 CPU: 5782.9, 0.00260753/step Wall: 5782.9, 0.00260753/step, 5.63444 hours remaining, 212.449219 MB of memory in use. ENERGY: 2221000 594.2959 1739.3877 1755.0210 107.1080 -212286.4144 17905.0168 0.0000 0.0000 34518.7769 -155666.8080 299.3647 -190185.5849 -155571.2926 298.8223 -146.8703 -109.8743 561159.5918 -3.4172 -3.3552 PRESSURE: 2222000 -15.8822 -1.75609 16.1993 -1.75574 -19.4389 -108.014 16.2001 -108.017 33.7712 GPRESSURE: 2222000 9.47981 -24.0676 12.823 -5.35799 67.4046 -123.966 37.3324 -103.098 16.102 PRESSAVG: 2222000 5.04062 3.32369 47.947 3.32371 13.7932 8.29362 47.947 8.29363 -10.1372 GPRESSAVG: 2222000 4.84339 3.13249 47.9056 3.41934 13.8412 8.5374 47.9121 8.23456 -10.2506 TIMING: 2222000 CPU: 5785.46, 0.002564/step Wall: 5785.46, 0.002564/step, 5.53966 hours remaining, 212.648438 MB of memory in use. ENERGY: 2222000 595.7525 1843.4913 1736.5197 103.2582 -212462.8462 18120.0704 0.0000 0.0000 34699.0235 -155364.7306 300.9279 -190063.7541 -155268.4902 299.5123 -0.5166 30.9954 558439.7960 2.8989 2.8113 PRESSURE: 2223000 -49.2858 -173.655 -175.98 -173.655 -117.158 43.3382 -175.981 43.3376 -207.041 GPRESSURE: 2223000 6.70545 -169.695 -134.736 -104.136 -131.111 107.771 -227.95 65.094 -164.768 PRESSAVG: 2223000 -13.2145 -14.165 -1.96504 -14.165 10.5672 26.9471 -1.96505 26.947 10.4483 GPRESSAVG: 2223000 -12.8754 -13.8265 -1.79554 -14.0554 10.3636 26.6661 -1.81688 27.0866 10.3185 TIMING: 2223000 CPU: 5788.03, 0.00256466/step Wall: 5788.03, 0.00256466/step, 5.54037 hours remaining, 212.648438 MB of memory in use. ENERGY: 2223000 601.1093 1778.7351 1729.4030 89.5054 -212165.7313 17986.7525 0.0000 0.0000 34375.6703 -155604.5557 298.1236 -189980.2261 -155512.4980 299.0041 -124.4951 -96.3912 561250.5798 2.6003 2.6022 PRESSURE: 2224000 -308.253 60.8762 -128.671 60.8769 -228.744 -47.5024 -128.67 -47.5044 -107.934 GPRESSURE: 2224000 -204.239 75.9774 -106.657 65.5211 -237.509 -89.3654 -86.1648 13.4044 -115.58 PRESSAVG: 2224000 -0.826626 12.2728 -38.7198 12.2728 4.59905 0.319444 -38.7198 0.319459 -12.3664 GPRESSAVG: 2224000 -0.755826 12.2698 -38.8014 12.1181 4.80549 0.118206 -38.6533 0.291 -12.6749 TIMING: 2224000 CPU: 5790.59, 0.00256349/step Wall: 5790.59, 0.00256349/step, 5.53713 hours remaining, 212.648438 MB of memory in use. ENERGY: 2224000 646.7131 1773.1291 1781.8549 98.9313 -212486.1949 18035.0320 0.0000 0.0000 34153.7634 -155996.7712 296.1991 -190150.5345 -155910.2772 298.3535 -214.9770 -185.7762 561774.2141 -2.8646 -2.8751 LDB: ============= START OF LOAD BALANCING ============== 5794.63 LDB: ============== END OF LOAD BALANCING =============== 5794.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5794.63 LDB: ============= START OF LOAD BALANCING ============== 5794.89 LDB: Largest compute 5787 load 0.021630 is 18.2% of average load 0.119122 LDB: Average compute 0.001345 is 1.1% of average load 0.119122 LDB: TIME 5794.89 LOAD: AVG 0.119122 MAX 0.165858 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 5794.89 LOAD: AVG 0.119122 MAX 0.165858 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: TIME 5794.89 LOAD: AVG 0.119122 MAX 0.165858 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5794.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5794.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2225000 WRITING COORDINATES TO RESTART FILE AT STEP 2225000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2225000 -12.1735 -97.6295 -133.768 -97.6299 -178.772 258.275 -133.769 258.278 -13.6065 GPRESSURE: 2225000 31.844 -44.5537 -130.499 -83.6524 -137.627 258.451 -185.525 234.409 7.48482 PRESSAVG: 2225000 33.178 -15.2576 39.4834 -15.2576 -10.6416 1.54391 39.4834 1.54394 -17.3461 GPRESSAVG: 2225000 33.0457 -15.37 39.0135 -15.3006 -10.4933 1.73263 39.5007 1.22233 -17.4325 TIMING: 2225000 CPU: 5793.18, 0.00259177/step Wall: 5793.18, 0.00259177/step, 5.5975 hours remaining, 211.492188 MB of memory in use. ENERGY: 2225000 590.6982 1869.3666 1723.6193 100.7514 -212719.8009 18234.5004 0.0000 0.0000 34330.3843 -155870.4805 297.7309 -190200.8649 -155778.7361 297.5022 -68.1840 -32.7660 560133.9948 1.7301 1.7067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2225000 WRITING VELOCITIES TO RESTART FILE AT STEP 2225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2226000 145.27 186.934 8.8092 186.935 59.7188 -48.618 8.80867 -48.6199 -4.1724 GPRESSURE: 2226000 236.052 118.253 44.9187 138.331 53.6213 -35.3509 16.531 -1.91495 16.0847 PRESSAVG: 2226000 12.9884 -9.16744 23.3459 -9.16746 -0.974244 16.7908 23.3459 16.7908 -8.1795 GPRESSAVG: 2226000 13.0004 -9.16444 23.2066 -9.64079 -1.21918 16.8311 23.2028 17.1168 -8.01546 TIMING: 2226000 CPU: 5795.75, 0.00256675/step Wall: 5795.75, 0.00256675/step, 5.54275 hours remaining, 211.492188 MB of memory in use. ENERGY: 2226000 607.0248 1742.9561 1750.5070 91.0066 -212692.9623 18375.9238 0.0000 0.0000 34260.3393 -155865.2046 297.1234 -190125.5439 -155774.0041 297.8698 66.9386 101.9193 560965.1004 1.2782 1.2553 PRESSURE: 2227000 -52.0888 17.8853 -219.735 17.8842 -216.08 -46.0676 -219.735 -46.0672 142.529 GPRESSURE: 2227000 57.5736 52.8158 -213.955 -36.5376 -194.978 -76.9307 -180.725 -10.1996 105.354 PRESSAVG: 2227000 -12.0368 -10.9181 3.47788 -10.9181 11.0537 12.5788 3.47787 12.5788 9.15939 GPRESSAVG: 2227000 -11.9668 -10.7536 3.38155 -10.7233 11.0613 12.6352 3.49948 12.6452 9.21228 TIMING: 2227000 CPU: 5798.31, 0.00255876/step Wall: 5798.31, 0.00255876/step, 5.5248 hours remaining, 211.492188 MB of memory in use. ENERGY: 2227000 626.7857 1761.7253 1715.8671 95.0526 -212558.1666 18380.3212 0.0000 0.0000 34413.3458 -155565.0689 298.4504 -189978.4147 -155473.6444 297.9805 -41.8801 -10.6834 560931.4027 2.7254 2.7689 PRESSURE: 2228000 -90.5948 -137.689 41.1178 -137.689 -53.6805 9.61689 41.1176 9.61669 44.5311 GPRESSURE: 2228000 -55.975 -120.693 47.8549 -259.696 16.8003 -40.7463 111.289 -61.994 40.535 PRESSAVG: 2228000 15.1467 -9.36036 -8.60523 -9.36035 5.80467 -3.50854 -8.60523 -3.50851 -14.8718 GPRESSAVG: 2228000 15.1135 -9.38821 -8.45075 -9.38855 6.13181 -3.6799 -8.58318 -3.41104 -15.2292 TIMING: 2228000 CPU: 5800.87, 0.00256391/step Wall: 5800.87, 0.00256391/step, 5.5352 hours remaining, 211.492188 MB of memory in use. ENERGY: 2228000 599.5717 1792.8541 1746.8448 111.8001 -212444.2864 18184.1414 0.0000 0.0000 34692.8671 -155316.2072 300.8745 -190009.0743 -155230.9229 299.3265 -33.2481 0.4534 560968.3683 2.0265 2.0054 LDB: ============= START OF LOAD BALANCING ============== 5804.91 LDB: ============== END OF LOAD BALANCING =============== 5804.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5804.91 LDB: ============= START OF LOAD BALANCING ============== 5805.17 LDB: Largest compute 5787 load 0.020061 is 16.8% of average load 0.119118 LDB: Average compute 0.001345 is 1.1% of average load 0.119118 LDB: TIME 5805.17 LOAD: AVG 0.119118 MAX 0.163125 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.52 MB LDB: TIME 5805.17 LOAD: AVG 0.119118 MAX 0.163125 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.52 MB LDB: TIME 5805.17 LOAD: AVG 0.119118 MAX 0.163125 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5805.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5805.18 PRESSURE: 2229000 -180.484 -28.607 56.063 -28.6074 58.5447 0.503908 56.0627 0.503259 -246.125 GPRESSURE: 2229000 -132.23 -160.139 98.5704 26.3727 119.131 -144.843 57.9032 8.12749 -256.136 PRESSAVG: 2229000 34.7885 -10.8528 36.8276 -10.8528 -35.1372 -9.92459 36.8275 -9.92459 2.57367 GPRESSAVG: 2229000 34.854 -11.2654 36.7121 -10.2267 -35.2774 -10.0777 36.8305 -9.65055 2.67919 TIMING: 2229000 CPU: 5803.45, 0.00257684/step Wall: 5803.45, 0.00257684/step, 5.56239 hours remaining, 211.550781 MB of memory in use. ENERGY: 2229000 592.5751 1828.3308 1749.0673 101.0546 -212147.3271 18157.0710 0.0000 0.0000 34570.6730 -155148.5552 299.8148 -189719.2282 -155054.6876 299.4365 -122.6880 -89.7450 562740.8929 0.7417 0.7519 WRITING COORDINATES TO DCD FILE MD.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 -74.6906 93.0238 -31.2536 93.0229 -125.811 120.253 -31.2537 120.254 -256.197 GPRESSURE: 2230000 5.41162 121.084 -49.7747 40.7017 -140.787 60.9736 -113.468 111.942 -214.977 PRESSAVG: 2230000 -40.3857 5.45113 -19.7193 5.45116 40.4756 3.85897 -19.7194 3.85899 -0.370789 GPRESSAVG: 2230000 -40.1872 5.72252 -19.7181 5.25926 40.2052 4.01955 -19.7157 4.18231 -0.177462 TIMING: 2230000 CPU: 5806.11, 0.00266457/step Wall: 5806.11, 0.00266457/step, 5.75102 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: 2230000 616.3069 1751.6987 1777.4390 106.6569 -212070.7012 17972.5988 0.0000 0.0000 34419.6087 -155426.3922 298.5047 -189846.0010 -155336.9687 299.9830 -152.2328 -116.7841 563029.6744 -0.0936 -0.0532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2230000 PRESSURE: 2231000 52.4006 -130.729 -56.4121 -130.729 -343.864 -6.06478 -56.4141 -6.06591 -149.592 GPRESSURE: 2231000 74.2587 -79.5318 -113.459 -148.888 -335.224 -124.394 54.977 86.421 -89.3003 PRESSAVG: 2231000 -4.43184 -15.0406 -12.5121 -15.0406 3.45191 -7.86365 -12.5121 -7.86365 -2.60345 GPRESSAVG: 2231000 -4.58606 -15.2553 -12.3651 -15.252 3.57338 -7.72018 -12.5278 -7.7931 -2.49795 TIMING: 2231000 CPU: 5808.68, 0.00256307/step Wall: 5808.68, 0.00256307/step, 5.53126 hours remaining, 211.550781 MB of memory in use. ENERGY: 2231000 588.9465 1791.6412 1767.6309 113.8864 -212363.7444 18087.5807 0.0000 0.0000 34537.7194 -155476.3393 299.5290 -190014.0586 -155380.5729 298.9705 -147.0183 -116.7553 562505.7642 -1.1945 -1.1702 PRESSURE: 2232000 160.179 -92.6753 -5.91005 -92.6743 -41.694 90.5865 -5.91023 90.5869 78.4723 GPRESSURE: 2232000 161.156 -114.859 -40.0589 -142.303 -2.82901 50.6112 -25.6872 156.033 124.901 PRESSAVG: 2232000 29.6703 5.50486 -12.1929 5.50484 0.546058 -3.4099 -12.1929 -3.40992 -33.8706 GPRESSAVG: 2232000 29.5505 5.67692 -12.1495 5.69171 0.828116 -3.25969 -11.8785 -3.43862 -33.9818 TIMING: 2232000 CPU: 5811.24, 0.00255994/step Wall: 5811.24, 0.00255994/step, 5.52377 hours remaining, 211.550781 MB of memory in use. ENERGY: 2232000 619.7873 1768.1326 1756.3229 95.8848 -212771.3061 18455.6681 0.0000 0.0000 34336.1223 -155739.3881 297.7807 -190075.5104 -155644.2302 298.7400 65.6523 94.4090 560210.6231 -1.2181 -1.2011 LDB: ============= START OF LOAD BALANCING ============== 5815.27 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5815.27 LDB: =============== DONE WITH MIGRATION ================ 5815.27 LDB: ============= START OF LOAD BALANCING ============== 5815.53 LDB: Largest compute 5787 load 0.019998 is 16.8% of average load 0.119168 LDB: Average compute 0.001344 is 1.1% of average load 0.119168 LDB: TIME 5815.53 LOAD: AVG 0.119168 MAX 0.165837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.133 MB LDB: TIME 5815.53 LOAD: AVG 0.119168 MAX 0.165836 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.336 MB LDB: TIME 5815.53 LOAD: AVG 0.119168 MAX 0.165836 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.336 MB LDB: ============== END OF LOAD BALANCING =============== 5815.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5815.54 PRESSURE: 2233000 -198.168 -58.0557 -112.141 -58.0556 -281.133 17.8837 -112.141 17.8827 -193.505 GPRESSURE: 2233000 -170.38 -51.948 -78.5492 -81.0835 -284.455 107.871 -162.051 120.707 -120.24 PRESSAVG: 2233000 -25.3213 -0.84156 -23.5724 -0.841541 1.47198 9.79422 -23.5724 9.79424 23.6092 GPRESSAVG: 2233000 -25.3135 -1.21871 -24.0105 -0.69208 1.38848 9.35175 -24.1545 9.62218 23.7582 TIMING: 2233000 CPU: 5813.81, 0.00257125/step Wall: 5813.81, 0.00257125/step, 5.54747 hours remaining, 211.292969 MB of memory in use. ENERGY: 2233000 606.3133 1842.9623 1747.9491 102.6005 -212012.2429 17851.9396 0.0000 0.0000 34429.9522 -155430.5258 298.5944 -189860.4780 -155346.0339 299.6537 -224.2685 -191.6919 561133.9078 -0.0800 -0.0556 PRESSURE: 2234000 -167.874 -14.478 -87.5105 -14.4768 -108.559 -101.013 -87.5106 -101.014 -286.353 GPRESSURE: 2234000 -135.804 -11.8019 -99.8809 -38.9947 -66.1958 -75.8506 -85.2189 -70.4083 -250.948 PRESSAVG: 2234000 1.27903 0.244858 11.5245 0.244864 23.825 -26.8076 11.5244 -26.8076 -28.1256 GPRESSAVG: 2234000 1.15089 0.304771 11.6623 0.150843 23.7874 -26.4053 11.6839 -26.6221 -27.9359 TIMING: 2234000 CPU: 5816.37, 0.0025601/step Wall: 5816.37, 0.0025601/step, 5.52271 hours remaining, 211.292969 MB of memory in use. ENERGY: 2234000 617.2215 1787.3905 1785.2800 106.6969 -212021.5303 17953.8406 0.0000 0.0000 34436.0141 -155335.0866 298.6470 -189771.1008 -155243.6009 298.8488 -187.5954 -150.9825 561836.8181 -1.0072 -0.9992 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2235000 WRITING COORDINATES TO RESTART FILE AT STEP 2235000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2235000 -109.707 -159.097 78.6265 -159.096 -159.133 -14.2855 78.626 -14.285 -227.922 GPRESSURE: 2235000 -91.529 -157.548 131.131 -124.235 -83.3314 -85.2046 87.9215 -59.4325 -213.916 PRESSAVG: 2235000 -3.29717 -3.76287 36.0947 -3.76291 19.0068 13.2931 36.0946 13.2931 -13.8498 GPRESSAVG: 2235000 -3.24911 -3.50442 36.4151 -3.87411 19.2444 13.4915 36.2703 13.2689 -13.9628 TIMING: 2235000 CPU: 5820.37, 0.00400284/step Wall: 5820.37, 0.00400284/step, 8.6339 hours remaining, 211.292969 MB of memory in use. ENERGY: 2235000 616.0786 1789.9218 1729.6318 113.8211 -212376.7724 18241.9005 0.0000 0.0000 34373.3563 -155512.0623 298.1036 -189885.4186 -155419.1305 299.0368 -165.5874 -129.5921 564036.8736 0.6199 0.6775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2235000 WRITING VELOCITIES TO RESTART FILE AT STEP 2235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2236000 -139.578 70.6772 -26.7134 70.6777 91.1264 -212.15 -26.7135 -212.151 9.74108 GPRESSURE: 2236000 -61.0283 112.388 -23.3842 108.457 112.172 -231.26 -37.3752 -203.666 5.2748 PRESSAVG: 2236000 -46.7392 12.3137 6.2759 12.3137 8.83079 -35.7851 6.27595 -35.7851 16.0349 GPRESSAVG: 2236000 -46.5694 12.5722 6.10244 12.1441 8.55066 -36.3091 5.78073 -35.7286 16.1782 TIMING: 2236000 CPU: 5823.36, 0.00299233/step Wall: 5823.36, 0.00299233/step, 6.45346 hours remaining, 211.292969 MB of memory in use. ENERGY: 2236000 610.3021 1822.9141 1771.8423 113.7272 -212358.6664 18154.2182 0.0000 0.0000 34287.1724 -155598.4900 297.3561 -189885.6625 -155507.9662 298.5596 -12.9035 18.8061 560758.7597 -7.2912 -7.2802 LDB: ============= START OF LOAD BALANCING ============== 5827.4 LDB: ============== END OF LOAD BALANCING =============== 5827.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5827.4 LDB: ============= START OF LOAD BALANCING ============== 5827.66 LDB: Largest compute 5795 load 0.019648 is 16.5% of average load 0.119019 LDB: Average compute 0.001342 is 1.1% of average load 0.119019 LDB: TIME 5827.66 LOAD: AVG 0.119019 MAX 0.164423 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 5827.66 LOAD: AVG 0.119019 MAX 0.164423 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: TIME 5827.66 LOAD: AVG 0.119019 MAX 0.164423 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5827.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5827.67 PRESSURE: 2237000 -219.947 45.4434 -151.769 45.4433 -146.334 -117.358 -151.769 -117.358 -30.4932 GPRESSURE: 2237000 -249.702 84.4558 -101.788 14.6958 -92.9335 -153.765 -158.523 -153.108 59.9409 PRESSAVG: 2237000 -45.4615 9.64937 7.56508 9.64938 32.3646 -5.68648 7.56509 -5.6865 7.18495 GPRESSAVG: 2237000 -45.8566 9.76451 8.19207 9.71437 32.8495 -5.35084 7.7151 -6.01311 7.19147 TIMING: 2237000 CPU: 5825.94, 0.00257353/step Wall: 5825.94, 0.00257353/step, 5.54953 hours remaining, 211.492188 MB of memory in use. ENERGY: 2237000 596.4017 1791.3059 1758.0198 102.8373 -212106.2117 18014.3556 0.0000 0.0000 34422.7443 -155420.5472 298.5319 -189843.2915 -155332.7459 298.8973 -132.2582 -94.2314 560790.5076 -1.9707 -1.9385 PRESSURE: 2238000 -44.6824 -3.93707 104.34 -3.93794 -24.86 65.5792 104.34 65.5789 -121.699 GPRESSURE: 2238000 3.56357 -100.561 79.5452 40.2148 -34.7331 133.875 61.6833 75.0375 -51.6458 PRESSAVG: 2238000 12.1881 -1.28686 23.9129 -1.28679 20.5719 10.242 23.9129 10.242 -41.3499 GPRESSAVG: 2238000 12.5456 -1.81269 23.2935 -0.984946 20.5896 9.95421 24.1407 10.5879 -41.4973 TIMING: 2238000 CPU: 5828.5, 0.00256245/step Wall: 5828.5, 0.00256245/step, 5.52493 hours remaining, 211.695312 MB of memory in use. ENERGY: 2238000 577.5403 1789.3776 1743.5651 97.1195 -212473.9727 18136.6926 0.0000 0.0000 34595.5257 -155534.1519 300.0303 -190129.6776 -155433.1566 298.5596 -63.7471 -27.6051 560298.2841 -2.8633 -2.7873 PRESSURE: 2239000 40.1583 9.11083 104.419 9.11145 367.586 72.757 104.419 72.757 109.367 GPRESSURE: 2239000 61.4252 30.1745 27.4967 -40.8437 400.842 25.7273 147.927 128.163 151.057 PRESSAVG: 2239000 45.3112 -21.5676 -13.6793 -21.5676 3.95866 -5.26998 -13.6793 -5.26999 -25.7031 GPRESSAVG: 2239000 45.0992 -21.6825 -13.4362 -21.7547 3.98842 -5.02658 -13.3965 -5.20415 -25.4142 TIMING: 2239000 CPU: 5831.06, 0.00255744/step Wall: 5831.06, 0.00255744/step, 5.51342 hours remaining, 211.695312 MB of memory in use. ENERGY: 2239000 582.4748 1763.4960 1762.0787 100.6791 -212801.6242 18620.4235 0.0000 0.0000 34619.9952 -155352.4769 300.2426 -189972.4721 -155270.7190 299.0876 172.3703 204.4414 561949.6560 7.8556 7.8911 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2240000 WRITING COORDINATES TO RESTART FILE AT STEP 2240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2240000 86.6409 -1.49845 -102.931 -1.49784 -63.9416 -108.82 -102.93 -108.821 -313.433 GPRESSURE: 2240000 97.6889 -18.333 -144.563 13.0698 -26.7176 -57.3426 -99.9905 -138.943 -258.933 PRESSAVG: 2240000 -19.3956 -14.1622 -21.9388 -14.1622 49.0948 34.1466 -21.9388 34.1466 -9.76305 GPRESSAVG: 2240000 -19.1392 -13.2741 -22.0288 -14.3044 49.1523 34.0528 -22.0541 34.2804 -9.98737 TIMING: 2240000 CPU: 5833.64, 0.00258114/step Wall: 5833.64, 0.00258114/step, 5.56379 hours remaining, 211.820312 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: 2240000 618.3878 1764.1452 1748.8131 101.9830 -212258.8551 18127.2540 0.0000 0.0000 34411.4110 -155486.8612 298.4336 -189898.2721 -155396.8765 299.3344 -96.9113 -62.6541 562621.2194 6.6454 6.6752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2240000 LDB: ============= START OF LOAD BALANCING ============== 5837.67 LDB: ============== END OF LOAD BALANCING =============== 5837.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5837.68 LDB: ============= START OF LOAD BALANCING ============== 5837.93 LDB: Largest compute 5787 load 0.019473 is 16.4% of average load 0.119048 LDB: Average compute 0.001343 is 1.1% of average load 0.119048 LDB: TIME 5837.94 LOAD: AVG 0.119048 MAX 0.169904 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.902 MB LDB: TIME 5837.94 LOAD: AVG 0.119048 MAX 0.169904 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.102 MB LDB: TIME 5837.94 LOAD: AVG 0.119048 MAX 0.169904 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5837.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5837.94 PRESSURE: 2241000 -40.5858 -38.9462 -26.6877 -38.9448 76.3033 6.65144 -26.6885 6.65185 6.51072 GPRESSURE: 2241000 13.3211 -117.357 -48.9973 67.268 115.467 -32.5136 61.1391 -38.736 26.9266 PRESSAVG: 2241000 35.4557 -23.1467 -5.68505 -23.1467 -45.737 -10.3375 -5.68507 -10.3375 -1.15549 GPRESSAVG: 2241000 34.9287 -23.7004 -5.30506 -22.9428 -45.4826 -10.5382 -5.95063 -10.0906 -0.663826 TIMING: 2241000 CPU: 5836.21, 0.00256952/step Wall: 5836.21, 0.00256952/step, 5.53803 hours remaining, 212.261719 MB of memory in use. ENERGY: 2241000 608.1708 1754.0682 1744.2172 101.7693 -212442.9121 18139.7152 0.0000 0.0000 34546.1574 -155548.8141 299.6022 -190094.9715 -155458.0446 298.6518 14.0761 51.9051 561818.6260 -3.8123 -3.7392 PRESSURE: 2242000 37.7097 31.7598 -102.104 31.7601 -282.525 -186.053 -102.104 -186.053 -0.938584 GPRESSURE: 2242000 53.2718 -115.546 -148.972 24.2117 -235.254 -214.368 -63.762 -114.592 35.0115 PRESSAVG: 2242000 15.2105 26.8513 -0.000639584 26.8513 -4.61529 -4.77515 -0.000637822 -4.77518 18.178 GPRESSAVG: 2242000 15.6299 26.7414 -0.0998627 26.6862 -4.93039 -4.81539 0.225469 -4.84953 18.0182 TIMING: 2242000 CPU: 5838.77, 0.00256181/step Wall: 5838.77, 0.00256181/step, 5.5207 hours remaining, 212.464844 MB of memory in use. ENERGY: 2242000 621.2855 1796.7285 1724.2379 98.4932 -212444.0976 18275.0018 0.0000 0.0000 34568.3998 -155359.9508 299.7951 -189928.3507 -155267.5509 298.6381 -81.9179 -48.9903 562687.3514 9.5910 9.5726 PRESSURE: 2243000 30.6404 31.0466 72.1036 31.0456 -90.8129 -1.37797 72.1041 -1.3775 121.205 GPRESSURE: 2243000 98.0439 22.8768 19.1822 52.214 -39.3365 48.138 102.934 -65.9667 100.688 PRESSAVG: 2243000 27.5976 28.7291 4.96542 28.7291 -8.1063 -23.3727 4.96539 -23.3726 -25.7466 GPRESSAVG: 2243000 27.1239 28.829 4.77729 28.7694 -7.74222 -23.2616 4.81238 -23.4088 -25.8811 TIMING: 2243000 CPU: 5841.33, 0.00256249/step Wall: 5841.33, 0.00256249/step, 5.52145 hours remaining, 212.464844 MB of memory in use. ENERGY: 2243000 597.3920 1773.6466 1751.5608 105.2506 -212886.3923 18463.0491 0.0000 0.0000 34156.7665 -156038.7268 296.2252 -190195.4932 -155949.6105 298.1180 20.3441 53.1319 562898.9628 -2.0851 -2.1665 PRESSURE: 2244000 -140.15 219.876 9.60652 219.876 -286.195 3.89384 9.60583 3.89392 -122.217 GPRESSURE: 2244000 -145.689 189.606 14.5816 205.75 -205.288 -7.96081 1.65279 -33.4608 -95.0296 PRESSAVG: 2244000 14.77 2.19274 9.1431 2.19274 11.6328 -13.981 9.14307 -13.9811 -1.47924 GPRESSAVG: 2244000 15.0071 2.04474 9.4701 2.45097 11.4111 -13.7951 8.9535 -13.6886 -1.29936 TIMING: 2244000 CPU: 5843.89, 0.00255413/step Wall: 5843.89, 0.00255413/step, 5.50273 hours remaining, 212.464844 MB of memory in use. ENERGY: 2244000 638.0677 1733.7496 1747.5375 101.8150 -212569.7479 18233.3649 0.0000 0.0000 34374.9010 -155740.3121 298.1170 -190115.2131 -155650.6997 297.5486 -182.8539 -148.6688 562206.1186 8.3079 8.3730 LDB: ============= START OF LOAD BALANCING ============== 5847.92 LDB: ============== END OF LOAD BALANCING =============== 5847.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5847.92 LDB: ============= START OF LOAD BALANCING ============== 5848.18 LDB: Largest compute 5787 load 0.019822 is 16.6% of average load 0.119147 LDB: Average compute 0.001336 is 1.1% of average load 0.119147 LDB: TIME 5848.19 LOAD: AVG 0.119147 MAX 0.167506 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.293 MB LDB: TIME 5848.19 LOAD: AVG 0.119147 MAX 0.167506 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 5848.19 LOAD: AVG 0.119147 MAX 0.167506 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: ============== END OF LOAD BALANCING =============== 5848.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5848.19 PRESSURE: 2245000 -145.719 36.6851 -17.6763 36.6853 -71.5749 33.8853 -17.677 33.8848 -126.914 GPRESSURE: 2245000 -91.4109 -52.2002 -116.433 94.5653 -53.4597 28.6368 30.359 66.4277 -81.9698 PRESSAVG: 2245000 -6.39189 3.01841 3.16446 3.01842 17.3218 20.5558 3.16446 20.5557 -14.9383 GPRESSAVG: 2245000 -6.54717 3.19945 2.59855 2.83795 17.4425 20.6577 3.2954 20.1406 -14.6232 TIMING: 2245000 CPU: 5846.47, 0.00258006/step Wall: 5846.47, 0.00258006/step, 5.55788 hours remaining, 211.035156 MB of memory in use. ENERGY: 2245000 613.7332 1765.0544 1718.3887 100.0988 -212623.0588 18190.6331 0.0000 0.0000 34685.0519 -155550.0986 300.8068 -190235.1505 -155461.3527 298.6818 -114.7358 -75.6135 561648.4598 -1.3361 -1.2426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2245000 WRITING VELOCITIES TO RESTART FILE AT STEP 2245000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2245000 WRITING COORDINATES TO RESTART FILE AT STEP 2245000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2246000 22.6743 -62.3152 -53.2316 -62.3153 -107.027 -109.755 -53.231 -109.754 -106.14 GPRESSURE: 2246000 46.2375 -91.9154 4.37435 -47.3795 -89.4089 -175.836 -88.8308 -114.21 -55.8268 PRESSAVG: 2246000 -24.6449 32.9142 -29.4842 32.9142 14.2398 0.486873 -29.4843 0.486845 24.6316 GPRESSAVG: 2246000 -24.5777 33.158 -28.6424 33.0846 14.4406 -0.229558 -29.2209 0.892573 24.3904 TIMING: 2246000 CPU: 5849.09, 0.00262101/step Wall: 5849.09, 0.00262101/step, 5.64536 hours remaining, 211.359375 MB of memory in use. ENERGY: 2246000 623.3557 1738.0873 1772.4276 100.9737 -212675.7461 18356.3305 0.0000 0.0000 34394.1151 -155690.4561 298.2836 -190084.5712 -155598.7403 298.5528 -63.4973 -32.9994 560775.3722 4.7422 4.7511 PRESSURE: 2247000 196.836 -128.719 68.3838 -128.719 16.6691 65.1235 68.3837 65.1246 -103.253 GPRESSURE: 2247000 260.889 -159.602 62.7056 -45.4578 33.0235 95.1801 -14.9766 70.3502 -83.7823 PRESSAVG: 2247000 -4.76534 25.8365 -10.8243 25.8365 13.7949 19.8317 -10.8243 19.8317 1.02401 GPRESSAVG: 2247000 -4.63575 26.2763 -11.2874 25.726 13.7167 20.0405 -11.0598 19.6825 1.32018 TIMING: 2247000 CPU: 5851.66, 0.00256817/step Wall: 5851.66, 0.00256817/step, 5.53084 hours remaining, 211.359375 MB of memory in use. ENERGY: 2247000 638.3609 1741.6350 1754.8181 92.8387 -212895.9559 18403.3658 0.0000 0.0000 34372.7404 -155892.1970 298.0982 -190264.9374 -155789.5195 298.0097 36.7509 70.0434 561077.8460 3.3512 3.4671 PRESSURE: 2248000 -163.716 67.824 -61.1931 67.8244 -160.939 -14.9517 -61.193 -14.9503 -82.3024 GPRESSURE: 2248000 -163.632 -0.130972 -33.0509 27.5634 -130.547 -96.4767 -117.544 70.4939 -10.6711 PRESSAVG: 2248000 -45.6605 -24.1664 5.35957 -24.1664 3.23006 4.43033 5.35957 4.43031 38.354 GPRESSAVG: 2248000 -45.7101 -24.5622 5.67095 -24.0541 3.40253 4.49869 5.25733 4.21569 38.2636 TIMING: 2248000 CPU: 5854.22, 0.00256894/step Wall: 5854.22, 0.00256894/step, 5.53178 hours remaining, 211.359375 MB of memory in use. ENERGY: 2248000 639.4150 1792.9994 1753.6376 88.3808 -212580.8227 18394.1358 0.0000 0.0000 34290.2703 -155621.9837 297.3830 -189912.2541 -155531.6104 298.2868 -135.6523 -101.6164 563414.7036 -1.3588 -1.3480 LDB: ============= START OF LOAD BALANCING ============== 5858.26 LDB: ============== END OF LOAD BALANCING =============== 5858.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5858.26 LDB: ============= START OF LOAD BALANCING ============== 5858.52 LDB: Largest compute 5787 load 0.019801 is 16.6% of average load 0.119139 LDB: Average compute 0.001341 is 1.1% of average load 0.119139 LDB: TIME 5858.53 LOAD: AVG 0.119139 MAX 0.167403 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 5858.53 LOAD: AVG 0.119139 MAX 0.167403 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.113 MB LDB: TIME 5858.53 LOAD: AVG 0.119139 MAX 0.167403 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.113 MB LDB: ============== END OF LOAD BALANCING =============== 5858.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5858.53 PRESSURE: 2249000 -135.966 185.818 0.438039 185.818 87.139 -11.4431 0.438739 -11.4433 66.8883 GPRESSURE: 2249000 -128.932 185.351 -44.9804 196.65 151.327 -99.2237 14.6171 46.7095 88.9275 PRESSAVG: 2249000 5.43421 16.171 6.01875 16.171 7.47817 -2.81266 6.01879 -2.8126 1.23534 GPRESSAVG: 2249000 5.35016 15.9789 5.57531 16.06 7.05967 -2.79974 6.14232 -3.23597 1.52729 TIMING: 2249000 CPU: 5856.8, 0.00257807/step Wall: 5856.8, 0.00257807/step, 5.55073 hours remaining, 212.003906 MB of memory in use. ENERGY: 2249000 627.5760 1743.0397 1761.4502 109.1460 -212524.2781 18215.7827 0.0000 0.0000 34527.4252 -155539.8582 299.4397 -190067.2834 -155442.6524 298.5234 6.0203 37.1075 561466.6282 4.7159 4.6457 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2250000 WRITING COORDINATES TO RESTART FILE AT STEP 2250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2250000 161.096 35.4008 -89.3569 35.4004 -140.608 87.9165 -89.3566 87.9167 -136.803 GPRESSURE: 2250000 161.072 54.5635 -113.475 106.101 -34.9794 104.174 -123.449 32.9012 -127.815 PRESSAVG: 2250000 -22.9488 34.3499 9.58168 34.3498 22.7426 21.2796 9.58167 21.2796 13.4629 GPRESSAVG: 2250000 -22.9522 34.7474 9.24318 34.2532 22.6944 21.1893 9.42218 21.5249 13.3125 TIMING: 2250000 CPU: 5859.42, 0.00262179/step Wall: 5859.42, 0.00262179/step, 5.64412 hours remaining, 212.132812 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: 2250000 611.8603 1793.5797 1746.0853 104.5404 -212365.5358 18263.0392 0.0000 0.0000 34602.0398 -155244.3910 300.0868 -189846.4309 -155143.2176 298.8258 -38.7715 -0.5740 562256.2764 4.4189 4.3516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250000 PRESSURE: 2251000 -212.621 -123.119 -63.3187 -123.119 65.4963 218.963 -63.3179 218.962 8.69755 GPRESSURE: 2251000 -148.922 -75.2261 -45.3173 -198.69 84.7688 195.927 0.616192 264.164 39.5788 PRESSAVG: 2251000 6.83883 17.8825 -10.6603 17.8825 -9.27503 -22.9186 -10.6603 -22.9186 -4.01953 GPRESSAVG: 2251000 7.07109 17.6595 -9.88876 17.9683 -9.32531 -22.7522 -10.6862 -22.7778 -4.21441 TIMING: 2251000 CPU: 5861.99, 0.00256665/step Wall: 5861.99, 0.00256665/step, 5.52472 hours remaining, 212.132812 MB of memory in use. ENERGY: 2251000 656.7564 1799.2542 1737.8075 108.1297 -212288.4156 18268.3634 0.0000 0.0000 34763.3740 -154954.7304 301.4860 -189718.1044 -154860.1427 300.4919 -46.1424 -8.1915 563069.7386 -2.1519 -2.1562 PRESSURE: 2252000 120.353 92.1417 -117.754 92.1401 -202.991 50.5675 -117.754 50.5673 14.6201 GPRESSURE: 2252000 158.859 187.631 -192.497 33.8597 -157.146 20.5137 -106.705 56.2001 20.7746 PRESSAVG: 2252000 14.3613 -5.16533 5.0107 -5.16535 -16.272 -5.06044 5.0107 -5.06044 8.46863 GPRESSAVG: 2252000 14.2951 -5.35411 4.56596 -4.79441 -16.1317 -5.00654 4.75581 -5.03532 8.47847 TIMING: 2252000 CPU: 5864.56, 0.00256407/step Wall: 5864.56, 0.00256407/step, 5.51844 hours remaining, 212.132812 MB of memory in use. ENERGY: 2252000 600.5441 1760.9983 1738.7891 100.1005 -212070.7410 18209.2846 0.0000 0.0000 34466.9568 -155194.0674 298.9153 -189661.0242 -155103.3780 300.4844 -22.6724 7.4959 563363.1175 2.1860 2.2140 LDB: ============= START OF LOAD BALANCING ============== 5868.59 LDB: ============== END OF LOAD BALANCING =============== 5868.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5868.59 LDB: ============= START OF LOAD BALANCING ============== 5868.85 LDB: Largest compute 5787 load 0.020582 is 17.3% of average load 0.119031 LDB: Average compute 0.001344 is 1.1% of average load 0.119031 LDB: TIME 5868.86 LOAD: AVG 0.119031 MAX 0.164694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.449 MB LDB: TIME 5868.86 LOAD: AVG 0.119031 MAX 0.164694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.52 MB LDB: TIME 5868.86 LOAD: AVG 0.119031 MAX 0.164694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5868.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5868.86 PRESSURE: 2253000 -228.485 -19.7911 -92.4492 -19.7923 134.542 -172.112 -92.4497 -172.112 76.4789 GPRESSURE: 2253000 -220.088 -51.4585 -126.01 49.7415 211.977 -142.587 -26.4136 -144.623 79.9156 PRESSAVG: 2253000 -23.8045 14.3413 4.22837 14.3413 -9.37278 -16.2234 4.22836 -16.2234 24.633 GPRESSAVG: 2253000 -24.0361 14.2276 4.45951 14.269 -9.23806 -16.7482 4.00107 -15.9441 24.7562 TIMING: 2253000 CPU: 5867.13, 0.0025796/step Wall: 5867.13, 0.0025796/step, 5.55115 hours remaining, 211.554688 MB of memory in use. ENERGY: 2253000 604.6303 1826.5514 1752.8612 94.1306 -212339.5412 18318.6067 0.0000 0.0000 34656.8816 -155085.8794 300.5625 -189742.7611 -154997.9588 299.4802 -5.8215 23.9348 561566.5355 -2.8481 -2.8393 PRESSURE: 2254000 6.39045 193.454 49.5475 193.454 118.027 -174.149 49.5469 -174.15 160.072 GPRESSURE: 2254000 105.017 244.895 34.0826 129.3 125.493 -140.294 32.9585 -132.878 153.211 PRESSAVG: 2254000 38.2454 14.9009 7.13472 14.901 -28.0827 -32.412 7.13476 -32.412 -14.0558 GPRESSAVG: 2254000 38.5294 14.9022 6.80506 14.8259 -28.0926 -32.3089 7.61574 -32.4696 -14.126 TIMING: 2254000 CPU: 5869.69, 0.0025544/step Wall: 5869.69, 0.0025544/step, 5.49621 hours remaining, 211.554688 MB of memory in use. ENERGY: 2254000 576.2223 1817.4012 1726.9354 113.5671 -211978.7327 18388.9035 0.0000 0.0000 34574.3178 -154781.3853 299.8464 -189355.7031 -154685.8434 300.5271 94.8298 127.9072 562866.4135 -1.2977 -1.2297 PRESSURE: 2255000 -31.3494 -22.5918 -69.4894 -22.5914 124.061 -5.16778 -69.4895 -5.16718 16.1932 GPRESSURE: 2255000 -17.96 -96.6476 -110.07 -44.8288 179.966 46.7809 -96.622 -23.3187 44.5747 PRESSAVG: 2255000 40.0975 -7.52773 -4.98919 -7.52772 -21.2616 -25.2679 -4.98923 -25.2679 -11.3489 GPRESSAVG: 2255000 40.1793 -7.41653 -4.5912 -7.48149 -21.2476 -25.1955 -5.19194 -25.6864 -11.416 TIMING: 2255000 CPU: 5872.24, 0.00255146/step Wall: 5872.24, 0.00255146/step, 5.48919 hours remaining, 211.554688 MB of memory in use. ENERGY: 2255000 626.5556 1812.7955 1738.2064 92.9101 -212159.3699 18329.0611 0.0000 0.0000 34584.1285 -154975.7127 299.9315 -189559.8412 -154889.7691 300.7466 36.3016 68.8602 563417.7946 2.4956 2.5052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2255000 WRITING COORDINATES TO DCD FILE MD.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 189.406 0.279478 -32.2537 0.279266 -181.945 33.1372 -32.2548 33.1373 168.926 GPRESSURE: 2256000 217.218 16.892 -28.8369 2.40003 -113.734 43.7444 -65.2407 13.7097 167.295 PRESSAVG: 2256000 14.8497 25.2145 -25.5827 25.2145 9.41303 -18.9999 -25.5827 -19 -21.9654 GPRESSAVG: 2256000 14.9315 25.7216 -25.0404 25.2215 9.39318 -18.874 -25.9935 -18.8186 -21.9104 TIMING: 2256000 CPU: 5875.17, 0.00292438/step Wall: 5875.17, 0.00292438/step, 6.29067 hours remaining, 211.554688 MB of memory in use. ENERGY: 2256000 581.8832 1742.0495 1749.2452 107.1364 -211512.9903 17928.8610 0.0000 0.0000 34570.9909 -154832.8241 299.8176 -189403.8150 -154741.5932 300.9661 58.7955 90.2595 561077.5621 0.7657 0.8048 LDB: ============= START OF LOAD BALANCING ============== 5879.2 LDB: ============== END OF LOAD BALANCING =============== 5879.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5879.2 LDB: ============= START OF LOAD BALANCING ============== 5879.46 LDB: Largest compute 5787 load 0.019782 is 16.6% of average load 0.119084 LDB: Average compute 0.001350 is 1.1% of average load 0.119084 LDB: TIME 5879.46 LOAD: AVG 0.119084 MAX 0.163014 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.062 MB LDB: TIME 5879.46 LOAD: AVG 0.119084 MAX 0.163014 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: TIME 5879.46 LOAD: AVG 0.119084 MAX 0.163014 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5879.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5879.47 PRESSURE: 2257000 -45.3407 -40.1608 126.217 -40.1603 71.5679 -143.154 126.217 -143.154 -260.88 GPRESSURE: 2257000 -32.9236 -1.26808 51.9231 -93.6513 145.021 -144.391 83.312 -203.19 -261.942 PRESSAVG: 2257000 -38.8414 27.4257 7.94591 27.4257 26.5506 -2.75397 7.94587 -2.75399 18.6161 GPRESSAVG: 2257000 -38.8474 27.0849 7.47168 27.53 26.739 -3.19079 8.31626 -2.14642 18.3514 TIMING: 2257000 CPU: 5877.74, 0.00257613/step Wall: 5877.74, 0.00257613/step, 5.54083 hours remaining, 210.828125 MB of memory in use. ENERGY: 2257000 628.0487 1690.0107 1745.6318 106.1066 -211955.5823 18086.1692 0.0000 0.0000 34553.3897 -155146.2256 299.6649 -189699.6152 -155052.6758 300.3543 -78.2176 -49.9481 561435.3739 2.1084 2.0810 PRESSURE: 2258000 147.707 107.578 78.6743 107.578 -37.0495 -135.644 78.6752 -135.644 -67.0291 GPRESSURE: 2258000 119.54 146.463 42.3796 102.472 -2.53573 -236.983 61.764 5.30884 43.6252 PRESSAVG: 2258000 -29.4516 4.91611 14.0523 4.91613 13.9319 -12.7209 14.0523 -12.7209 29.0284 GPRESSAVG: 2258000 -29.6465 4.9062 13.7897 4.71804 14.0806 -12.8984 14.218 -12.6748 29.213 TIMING: 2258000 CPU: 5880.3, 0.00255512/step Wall: 5880.3, 0.00255512/step, 5.49492 hours remaining, 211.031250 MB of memory in use. ENERGY: 2258000 598.4642 1788.3913 1757.9704 102.1246 -212333.6534 18282.0810 0.0000 0.0000 34684.6788 -155119.9431 300.8035 -189804.6219 -155029.1948 300.5088 14.5429 53.5431 561801.2933 4.5029 4.5490 PRESSURE: 2259000 39.2578 -83.8986 73.7901 -83.8999 139.638 218.111 73.7902 218.11 40.6919 GPRESSURE: 2259000 71.1463 -42.1417 85.203 -92.4733 175.834 256.404 108.183 196.55 78.3969 PRESSAVG: 2259000 31.2604 -4.13955 8.63463 -4.13955 -15.4621 7.18944 8.63465 7.18953 -9.50971 GPRESSAVG: 2259000 31.3625 -4.11586 8.96638 -3.81741 -15.4857 7.3383 7.73048 7.04006 -9.73158 TIMING: 2259000 CPU: 5882.85, 0.00255798/step Wall: 5882.85, 0.00255798/step, 5.50037 hours remaining, 211.031250 MB of memory in use. ENERGY: 2259000 618.6179 1722.8012 1759.1210 92.4870 -212008.4186 18270.7963 0.0000 0.0000 34603.7014 -154940.8939 300.1012 -189544.5952 -154840.8976 300.4878 73.1958 108.4592 561182.4196 2.0962 2.0484 PRESSURE: 2260000 -120.46 17.2738 130.563 17.2742 -109.11 -12.3121 130.563 -12.3117 -188.601 GPRESSURE: 2260000 -136.194 -92.9856 171.207 77.9834 -93.7772 75.3376 117.382 -43.7382 -96.472 PRESSAVG: 2260000 -1.0773 8.13633 6.03435 8.13632 17.218 -9.27892 6.03437 -9.27895 -4.90184 GPRESSAVG: 2260000 -1.09287 7.98414 6.03859 7.86137 17.1032 -9.36557 6.54361 -9.2948 -4.58615 TIMING: 2260000 CPU: 5885.41, 0.00255369/step Wall: 5885.41, 0.00255369/step, 5.49044 hours remaining, 211.031250 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: 2260000 592.8645 1841.6044 1749.4370 100.5571 -211448.0530 17827.1715 0.0000 0.0000 34182.7184 -155153.7001 296.4503 -189336.4185 -155057.3134 300.0628 -139.3908 -108.8143 562757.2797 3.7463 3.8081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2260000 WRITING COORDINATES TO DCD FILE MD.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 ============== 5889.5 LDB: ============== END OF LOAD BALANCING =============== 5889.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5889.51 LDB: ============= START OF LOAD BALANCING ============== 5889.76 LDB: Largest compute 5787 load 0.020146 is 16.9% of average load 0.119083 LDB: Average compute 0.001348 is 1.1% of average load 0.119083 LDB: TIME 5889.77 LOAD: AVG 0.119083 MAX 0.162709 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.574 MB LDB: TIME 5889.77 LOAD: AVG 0.119083 MAX 0.162709 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.645 MB LDB: TIME 5889.77 LOAD: AVG 0.119083 MAX 0.162709 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5889.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5889.77 PRESSURE: 2261000 39.1704 1.12446 24.0422 1.12491 -26.2569 -0.841815 24.0412 -0.841978 -8.43335 GPRESSURE: 2261000 25.498 -4.25891 31.6301 27.5814 59.4112 -74.3839 23.1705 6.70148 34.1299 PRESSAVG: 2261000 21.0711 4.61371 -1.13471 4.61372 -14.788 1.12838 -1.13472 1.12838 -9.03006 GPRESSAVG: 2261000 21.2813 4.76708 -1.14263 4.31189 -14.8956 1.00684 -1.19615 1.2549 -9.42497 TIMING: 2261000 CPU: 5888.04, 0.0026306/step Wall: 5888.04, 0.0026306/step, 5.65506 hours remaining, 210.011719 MB of memory in use. ENERGY: 2261000 616.2773 1826.3421 1709.5682 103.6537 -212212.3027 18194.2919 0.0000 0.0000 34541.1694 -155221.0000 299.5589 -189762.1694 -155131.6798 299.2823 1.4934 39.6797 562488.0322 -0.9156 -1.0131 PRESSURE: 2262000 -111.104 -20.8472 -226.1 -20.8475 -127.899 -69.1916 -226.099 -69.1912 103.81 GPRESSURE: 2262000 -117.504 1.76353 -164.028 -55.3468 -100.111 -45.5395 -257.31 -0.0788393 167.404 PRESSAVG: 2262000 36.3226 -33.831 3.32401 -33.831 -15.4894 23.3214 3.324 23.3214 -4.52241 GPRESSAVG: 2262000 36.2616 -34.2579 3.16443 -33.6487 -15.2208 23.4149 3.0336 23.2506 -4.69396 TIMING: 2262000 CPU: 5890.59, 0.00255235/step Wall: 5890.59, 0.00255235/step, 5.48612 hours remaining, 210.011719 MB of memory in use. ENERGY: 2262000 556.2176 1787.0155 1719.0068 99.0024 -212033.0141 17940.9610 0.0000 0.0000 34482.8089 -155448.0020 299.0528 -189930.8109 -155344.0398 299.2523 -45.0645 -16.7368 559877.6462 5.4369 5.4490 PRESSURE: 2263000 -86.7854 68.6714 35.4913 68.6714 173.328 -22.1008 35.4904 -22.0993 -91.4127 GPRESSURE: 2263000 -67.0346 107.624 74.9192 8.37264 278.851 22.2569 63.8224 -14.8801 -126.006 PRESSAVG: 2263000 7.10153 9.1994 -34.434 9.19942 -9.12284 -2.04229 -34.434 -2.04226 3.93757 GPRESSAVG: 2263000 6.94629 9.34892 -34.3948 9.33032 -9.50922 -1.40885 -34.1419 -2.23488 4.36737 TIMING: 2263000 CPU: 5893.15, 0.00256023/step Wall: 5893.15, 0.00256023/step, 5.50237 hours remaining, 210.011719 MB of memory in use. ENERGY: 2263000 630.6075 1785.8922 1761.9208 109.0242 -212723.2835 18473.4040 0.0000 0.0000 34540.4981 -155421.9366 299.5531 -189962.4347 -155333.9504 299.6208 -1.6233 28.6037 561375.3762 0.6388 0.6015 PRESSURE: 2264000 207.717 -57.3771 -2.63914 -57.377 -128.614 -123.091 -2.6387 -123.09 272.967 GPRESSURE: 2264000 244.817 -151.947 -42.9678 16.7218 -49.5294 -139.797 -6.54959 -93.5889 258.706 PRESSAVG: 2264000 7.06823 11.8103 -0.296598 11.8103 11.3951 -3.29251 -0.296588 -3.29244 -5.39633 GPRESSAVG: 2264000 7.01806 12.3325 -0.744811 11.7056 11.5273 -3.76123 -0.470706 -3.2217 -5.27489 TIMING: 2264000 CPU: 5895.7, 0.00255324/step Wall: 5895.7, 0.00255324/step, 5.48664 hours remaining, 210.011719 MB of memory in use. ENERGY: 2264000 575.5476 1783.9511 1734.8581 95.2837 -212767.1486 18448.2598 0.0000 0.0000 34531.3631 -155597.8851 299.4739 -190129.2483 -155509.4097 299.1231 117.3566 151.3313 559921.7253 4.3557 4.4235 LDB: ============= START OF LOAD BALANCING ============== 5899.74 LDB: ============== END OF LOAD BALANCING =============== 5899.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5899.74 LDB: ============= START OF LOAD BALANCING ============== 5900 LDB: Largest compute 5787 load 0.020761 is 17.4% of average load 0.119053 LDB: Average compute 0.001350 is 1.1% of average load 0.119053 LDB: TIME 5900 LOAD: AVG 0.119053 MAX 0.161678 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 5900 LOAD: AVG 0.119053 MAX 0.161678 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: TIME 5900 LOAD: AVG 0.119053 MAX 0.161678 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: ============== END OF LOAD BALANCING =============== 5900 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5900.01 PRESSURE: 2265000 -187.034 -59.0025 72.5441 -59.0019 24.1638 -44.9296 72.5433 -44.9293 -139.968 GPRESSURE: 2265000 -97.6233 -66.5702 63.7129 -67.0838 58.893 -14.6455 44.9085 -18.6099 -157.073 PRESSAVG: 2265000 14.3923 -14.657 -2.25182 -14.657 -28.3818 -4.00814 -2.25179 -4.00818 15.8478 GPRESSAVG: 2265000 14.3089 -14.8187 -1.97231 -14.9566 -28.0556 -4.15839 -2.0739 -3.61527 15.922 TIMING: 2265000 CPU: 5898.28, 0.00257242/step Wall: 5898.28, 0.00257242/step, 5.52713 hours remaining, 213.355469 MB of memory in use. ENERGY: 2265000 605.3402 1818.5029 1752.3329 108.5641 -212340.2956 18122.2744 0.0000 0.0000 34431.9412 -155501.3399 298.6117 -189933.2811 -155411.7015 298.5774 -100.9460 -65.2676 561968.7010 0.6194 0.7251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2265000 WRITING COORDINATES TO DCD FILE MD.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 -51.9562 14.4756 -75.6342 14.4745 -247.234 -106.787 -75.6342 -106.788 46.3203 GPRESSURE: 2266000 21.1365 14.3143 -31.9644 15.1577 -227.794 -33.549 -39.3288 -228.245 49.1352 PRESSAVG: 2266000 16.2464 -17.5098 -25.7032 -17.5098 -0.787288 -32.2123 -25.7032 -32.2123 4.55134 GPRESSAVG: 2266000 16.5668 -17.9249 -25.2045 -17.0289 -1.01531 -31.4665 -26.2249 -32.6676 4.53795 TIMING: 2266000 CPU: 5900.86, 0.00258706/step Wall: 5900.86, 0.00258706/step, 5.55787 hours remaining, 213.492188 MB of memory in use. ENERGY: 2266000 617.0160 1770.9095 1733.3880 116.6692 -212751.6587 18522.0057 0.0000 0.0000 34747.1971 -155244.4733 301.3457 -189991.6703 -155151.2568 299.4891 -84.2898 -52.5075 564277.8596 6.6702 6.6965 PRESSURE: 2267000 -40.5226 -124.839 -71.3607 -124.84 79.1877 88.5889 -71.3614 88.5882 167.444 GPRESSURE: 2267000 -6.66371 -153.208 -86.4138 -143.804 125.777 6.02805 -70.2781 172.316 178.022 PRESSAVG: 2267000 -9.94643 -39.836 -33.1415 -39.836 27.5791 -3.56426 -33.1415 -3.56426 -5.51302 GPRESSAVG: 2267000 -9.69444 -39.7668 -33.258 -40.1503 27.295 -3.79479 -32.9704 -3.72082 -5.48135 TIMING: 2267000 CPU: 5903.43, 0.0025615/step Wall: 5903.43, 0.0025615/step, 5.50225 hours remaining, 213.492188 MB of memory in use. ENERGY: 2267000 613.9767 1786.3344 1754.5491 105.6947 -212496.2737 18475.6280 0.0000 0.0000 34556.8614 -155203.2295 299.6950 -189760.0908 -155103.3458 299.5686 68.7031 99.0448 561916.3368 4.0399 4.0397 PRESSURE: 2268000 157.04 -85.1864 -8.79115 -85.1871 -269.201 -152.019 -8.79191 -152.018 2.98534 GPRESSURE: 2268000 174.443 -34.591 8.42026 -127.792 -212.231 -77.3566 -66.3974 -137.333 39.8988 PRESSAVG: 2268000 10.8356 -7.42709 -5.04927 -7.42709 3.24132 -13.3569 -5.04926 -13.3569 -8.23036 GPRESSAVG: 2268000 10.4877 -7.47649 -5.47137 -7.75685 3.58738 -13.1147 -4.61249 -13.3565 -8.23206 TIMING: 2268000 CPU: 5905.98, 0.0025548/step Wall: 5905.98, 0.0025548/step, 5.48714 hours remaining, 213.492188 MB of memory in use. ENERGY: 2268000 608.4093 1792.8388 1716.9566 99.1808 -212217.6720 18186.3454 0.0000 0.0000 34496.7018 -155317.2394 299.1733 -189813.9411 -155218.4080 300.2790 -36.3918 0.7035 562005.8735 1.9488 1.9477 LDB: ============= START OF LOAD BALANCING ============== 5910.01 LDB: ============== END OF LOAD BALANCING =============== 5910.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5910.01 LDB: ============= START OF LOAD BALANCING ============== 5910.27 LDB: Largest compute 5787 load 0.020758 is 17.4% of average load 0.119086 LDB: Average compute 0.001348 is 1.1% of average load 0.119086 LDB: TIME 5910.28 LOAD: AVG 0.119086 MAX 0.1649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.492 MB LDB: TIME 5910.28 LOAD: AVG 0.119086 MAX 0.1649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: TIME 5910.28 LOAD: AVG 0.119086 MAX 0.1649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5910.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5910.28 PRESSURE: 2269000 -226.982 -49.7121 246.13 -49.7117 -203.968 186.677 246.131 186.677 199.592 GPRESSURE: 2269000 -185.34 -74.5288 374.215 -51.6993 -150.333 121.059 209.045 163.18 206.228 PRESSAVG: 2269000 23.189 20.0028 0.882763 20.0028 -39.22 11.5262 0.882779 11.5261 5.03013 GPRESSAVG: 2269000 23.389 19.869 0.933577 20.3251 -39.1607 11.2302 0.982903 11.3584 4.83609 TIMING: 2269000 CPU: 5908.55, 0.00257396/step Wall: 5908.55, 0.00257396/step, 5.52759 hours remaining, 212.773438 MB of memory in use. ENERGY: 2269000 572.3829 1806.2963 1731.5553 100.9669 -212137.4356 18266.2386 0.0000 0.0000 34298.6272 -155361.3683 297.4555 -189659.9955 -155265.3652 299.5633 -77.1193 -43.1487 562223.6006 -3.6670 -3.6452 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2270000 WRITING COORDINATES TO RESTART FILE AT STEP 2270000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2270000 -72.8093 20.6273 14.9161 20.6274 -69.2848 -180.783 14.9165 -180.783 20.8748 GPRESSURE: 2270000 -6.82731 3.39807 68.6292 17.9814 4.3472 -237.115 -20.7179 -143.34 -19.9667 PRESSAVG: 2270000 -19.704 -37.4958 22.3806 -37.4958 19.9654 18.8055 22.3806 18.8056 -7.50694 GPRESSAVG: 2270000 -19.738 -37.6668 22.5677 -37.5089 19.9852 18.9909 22.1077 19.0152 -7.61679 TIMING: 2270000 CPU: 5911.12, 0.00256929/step Wall: 5911.12, 0.00256929/step, 5.51683 hours remaining, 213.101562 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: 2270000 580.8962 1831.1199 1734.6363 93.5685 -211974.6365 18127.5854 0.0000 0.0000 34407.2640 -155199.5662 298.3976 -189606.8302 -155103.3051 298.7217 -40.4064 -7.4823 561763.3575 -2.4152 -2.4565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2270000 WRITING VELOCITIES TO RESTART FILE AT STEP 2270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2271000 -61.6333 -137.964 -124.158 -137.964 -238.542 -6.33184 -124.158 -6.3316 -472.26 GPRESSURE: 2271000 -79.4684 -192.903 -154.141 -202.018 -210.581 -2.36275 -120.937 34.748 -380.336 PRESSAVG: 2271000 -12.8767 -5.35485 -0.562511 -5.35481 41.0488 17.9312 -0.562478 17.9312 -20.8846 GPRESSAVG: 2271000 -13.0102 -4.19011 -0.81047 -5.45006 41.0144 17.8561 -0.418802 17.8817 -20.6569 TIMING: 2271000 CPU: 5913.69, 0.0025636/step Wall: 5913.69, 0.0025636/step, 5.5039 hours remaining, 213.101562 MB of memory in use. ENERGY: 2271000 548.3046 1779.4425 1755.4628 95.7933 -211769.7926 17638.0894 0.0000 0.0000 34598.0017 -155354.6983 300.0518 -189952.7000 -155256.3261 299.5962 -257.4783 -223.4618 562714.0257 2.4291 2.4491 PRESSURE: 2272000 -3.43716 -71.4991 6.75728 -71.4994 -23.5862 -12.2839 6.75659 -12.2832 -243.245 GPRESSURE: 2272000 42.7378 -10.0583 103.326 -113.324 -14.4702 0.376405 -6.19446 -73.9984 -190.963 PRESSAVG: 2272000 18.6455 -27.4301 -6.99431 -27.4301 9.76765 20.4128 -6.99431 20.4129 -33.8358 GPRESSAVG: 2272000 18.585 -27.7218 -6.60093 -27.1414 9.85998 20.281 -6.96108 20.6665 -33.9834 TIMING: 2272000 CPU: 5916.25, 0.00256114/step Wall: 5916.25, 0.00256114/step, 5.49791 hours remaining, 213.101562 MB of memory in use. ENERGY: 2272000 635.5387 1755.9947 1721.6297 92.1019 -212527.5115 18262.9462 0.0000 0.0000 34590.8596 -155468.4407 299.9899 -190059.3003 -155372.8433 299.0347 -90.0894 -54.2317 561790.9246 -1.8076 -1.8461 LDB: ============= START OF LOAD BALANCING ============== 5920.28 LDB: ============== END OF LOAD BALANCING =============== 5920.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5920.28 LDB: ============= START OF LOAD BALANCING ============== 5920.54 LDB: Largest compute 5787 load 0.020100 is 16.9% of average load 0.119065 LDB: Average compute 0.001345 is 1.1% of average load 0.119065 LDB: TIME 5920.54 LOAD: AVG 0.119065 MAX 0.168483 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.523 MB LDB: TIME 5920.54 LOAD: AVG 0.119065 MAX 0.168483 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: TIME 5920.54 LOAD: AVG 0.119065 MAX 0.168483 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5920.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5920.55 PRESSURE: 2273000 -5.27244 -14.9146 -42.1634 -14.9133 -236.19 -201.695 -42.1626 -201.696 -33.2915 GPRESSURE: 2273000 21.0962 -119.535 -66.9378 -29.3371 -174.076 -255.671 -29.3867 -209.644 -27.0543 PRESSAVG: 2273000 12.6848 -20.368 -7.19937 -20.368 -16.5257 -24.7969 -7.19939 -24.7969 8.53287 GPRESSAVG: 2273000 12.7306 -20.3462 -7.77236 -20.7081 -16.8501 -25.1881 -7.25106 -24.9032 8.66494 TIMING: 2273000 CPU: 5918.82, 0.00257496/step Wall: 5918.82, 0.00257496/step, 5.52686 hours remaining, 210.777344 MB of memory in use. ENERGY: 2273000 624.4024 1802.3148 1761.0239 104.0509 -212391.9445 18374.9467 0.0000 0.0000 34326.2576 -155398.9481 297.6951 -189725.2058 -155307.7440 298.9958 -91.5847 -60.0113 562854.5019 1.5640 1.5151 PRESSURE: 2274000 158.943 -14.7199 46.3589 -14.7199 75.0598 151.679 46.3583 151.679 -57.8806 GPRESSURE: 2274000 131.477 -52.1524 52.9112 85.414 138.419 110.69 -17.449 181.778 -1.78379 PRESSAVG: 2274000 -16.0255 -1.59198 -8.46534 -1.59196 34.8594 -19.0949 -8.46532 -19.0949 -5.99023 GPRESSAVG: 2274000 -15.9953 -1.62056 -8.28538 -1.2358 34.8777 -18.7448 -8.68675 -19.1245 -6.15438 TIMING: 2274000 CPU: 5921.38, 0.00255473/step Wall: 5921.38, 0.00255473/step, 5.48274 hours remaining, 210.777344 MB of memory in use. ENERGY: 2274000 608.5845 1833.9000 1729.5666 117.2506 -212573.6484 18458.9937 0.0000 0.0000 34565.7447 -155259.6084 299.7721 -189825.3531 -155165.8021 299.0054 58.7074 89.3710 561884.2915 4.2812 4.2427 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2275000 WRITING COORDINATES TO RESTART FILE AT STEP 2275000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2275000 -26.2464 -32.2029 -10.9264 -32.203 75.2612 -106.931 -10.9268 -106.93 226.653 GPRESSURE: 2275000 25.5414 -70.5766 -21.1217 -36.588 66.6699 -156.969 -18.5794 -161.922 270.835 PRESSAVG: 2275000 -14.0402 0.594364 11.2411 0.594356 -9.47131 -29.2135 11.2411 -29.2134 10.3659 GPRESSAVG: 2275000 -13.6575 0.684627 11.0633 -0.0101516 -9.86154 -29.4764 11.7563 -29.1502 10.1893 TIMING: 2275000 CPU: 5924.96, 0.0035851/step Wall: 5924.96, 0.0035851/step, 7.69303 hours remaining, 210.777344 MB of memory in use. ENERGY: 2275000 555.2436 1794.4813 1724.0982 105.7092 -213017.2865 18519.9865 0.0000 0.0000 34648.5255 -155669.2423 300.4900 -190317.7677 -155572.4416 299.3757 91.8891 121.0155 561348.2561 -4.3819 -4.4432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2275000 WRITING VELOCITIES TO RESTART FILE AT STEP 2275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2276000 -220.886 97.8349 82.0904 97.835 180.896 -68.8036 82.0904 -68.8027 253.956 GPRESSURE: 2276000 -143.77 135.559 156.548 -46.1117 180.227 -96.4112 56.9355 -74.6926 275.061 PRESSAVG: 2276000 37.4364 17.7846 10.5713 17.7846 0.138242 2.50065 10.5713 2.5006 -19.8555 GPRESSAVG: 2276000 37.1309 17.7361 10.7019 18.102 0.414421 2.23062 10.3439 2.83493 -19.9788 TIMING: 2276000 CPU: 5927.54, 0.00257956/step Wall: 5927.54, 0.00257956/step, 5.5346 hours remaining, 210.777344 MB of memory in use. ENERGY: 2276000 609.3873 1746.1334 1737.6699 109.0833 -212802.3736 18555.8352 0.0000 0.0000 34436.5251 -155607.7395 298.6514 -190044.2646 -155508.9506 298.4685 71.3220 103.8396 560335.7490 5.9064 5.8555 LDB: ============= START OF LOAD BALANCING ============== 5931.58 LDB: ============== END OF LOAD BALANCING =============== 5931.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5931.58 LDB: ============= START OF LOAD BALANCING ============== 5931.83 LDB: Largest compute 5787 load 0.020794 is 17.5% of average load 0.118985 LDB: Average compute 0.001347 is 1.1% of average load 0.118985 LDB: TIME 5931.84 LOAD: AVG 0.118985 MAX 0.161573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.031 MB LDB: TIME 5931.84 LOAD: AVG 0.118985 MAX 0.161573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: TIME 5931.84 LOAD: AVG 0.118985 MAX 0.161573 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: ============== END OF LOAD BALANCING =============== 5931.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5931.84 PRESSURE: 2277000 -127.688 -92.2302 32.5132 -92.23 -40.5354 89.3335 32.5131 89.3339 -106.992 GPRESSURE: 2277000 -124.223 -49.5363 53.4276 -74.9592 20.7006 107.216 44.4472 61.3586 -72.2485 PRESSAVG: 2277000 -14.6718 3.55204 13.4231 3.55207 20.1966 1.23884 13.4231 1.23884 -10.0383 GPRESSAVG: 2277000 -14.7625 3.47147 13.0686 3.67616 20.3354 1.43214 13.2767 0.749745 -9.92653 TIMING: 2277000 CPU: 5930.11, 0.00256791/step Wall: 5930.11, 0.00256791/step, 5.50888 hours remaining, 211.351562 MB of memory in use. ENERGY: 2277000 618.4935 1781.8212 1735.8086 101.4699 -212411.1178 18374.6971 0.0000 0.0000 34663.8643 -155134.9632 300.6230 -189798.8275 -155038.0113 299.2303 -91.7384 -58.5904 563805.5512 -1.5045 -1.4512 PRESSURE: 2278000 -138.556 -39.9542 35.0508 -39.9544 -86.6652 113.544 35.0511 113.544 -31.319 GPRESSURE: 2278000 -119.461 2.15405 17.9188 -57.2111 -23.2622 36.0256 16.5209 103.015 -0.291012 PRESSAVG: 2278000 -54.9248 15.6468 19.1959 15.6468 -0.582284 6.05914 19.1959 6.05913 57.4802 GPRESSAVG: 2278000 -54.8796 15.8761 19.098 15.0839 -0.679813 6.21801 19.4164 6.09373 57.6103 TIMING: 2278000 CPU: 5932.67, 0.00256205/step Wall: 5932.67, 0.00256205/step, 5.4956 hours remaining, 211.554688 MB of memory in use. ENERGY: 2278000 587.1080 1742.3968 1747.8552 90.8544 -212137.7609 18070.9234 0.0000 0.0000 34566.1046 -155332.5185 299.7752 -189898.6230 -155244.2184 299.4858 -85.5133 -47.6715 562785.9363 0.6577 0.6836 PRESSURE: 2279000 231.476 -162.997 -90.2698 -162.997 0.446553 27.5154 -90.2696 27.5152 -251.958 GPRESSURE: 2279000 273.879 -167.336 -106.655 -172.007 56.8623 1.8402 -181.215 50.2695 -233.356 PRESSAVG: 2279000 -4.79749 -16.7982 12.9231 -16.7982 28.5109 6.15766 12.9231 6.15763 -20.8423 GPRESSAVG: 2279000 -4.76384 -16.8366 12.8768 -16.4389 28.5263 6.16998 13.0251 6.32852 -20.7289 TIMING: 2279000 CPU: 5935.23, 0.00255636/step Wall: 5935.23, 0.00255636/step, 5.48267 hours remaining, 211.554688 MB of memory in use. ENERGY: 2279000 597.8322 1756.7200 1771.4698 97.0013 -211973.8075 18043.4723 0.0000 0.0000 34322.4363 -155384.8755 297.6620 -189707.3119 -155298.2963 299.0532 -6.6785 32.4618 561794.1438 0.9570 1.0112 WRITING VELOCITIES TO RESTART FILE AT STEP 2280000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2280000 WRITING COORDINATES TO RESTART FILE AT STEP 2280000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2280000 -5.60398 108.148 -69.289 108.148 -98.2943 -66.1979 -69.2884 -66.1985 156.935 GPRESSURE: 2280000 53.874 120.657 -13.9764 62.2839 -56.3271 -7.84687 -63.3077 -31.0857 147.982 PRESSAVG: 2280000 -12.991 5.52858 -1.31071 5.52855 21.9067 -16.6943 -1.3107 -16.6942 22.5748 GPRESSAVG: 2280000 -12.9232 5.29545 -1.25133 5.7083 22.0407 -16.6535 -1.58834 -16.8575 22.3877 TIMING: 2280000 CPU: 5937.88, 0.00265261/step Wall: 5937.88, 0.00265261/step, 5.68836 hours remaining, 211.554688 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: 2280000 607.6604 1790.6459 1732.6574 98.5667 -212478.5992 18242.0790 0.0000 0.0000 34532.7225 -155474.2673 299.4857 -190006.9898 -155378.0394 298.8854 17.6790 48.5095 560593.0453 10.4968 10.5018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2280000 LDB: ============= START OF LOAD BALANCING ============== 5941.98 LDB: ============== END OF LOAD BALANCING =============== 5941.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5941.98 LDB: ============= START OF LOAD BALANCING ============== 5942.24 LDB: Largest compute 5787 load 0.021693 is 18.2% of average load 0.119071 LDB: Average compute 0.001344 is 1.1% of average load 0.119071 LDB: TIME 5942.24 LOAD: AVG 0.119071 MAX 0.167495 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.012 MB LDB: TIME 5942.24 LOAD: AVG 0.119071 MAX 0.167495 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.211 MB LDB: TIME 5942.24 LOAD: AVG 0.119071 MAX 0.167495 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.211 MB LDB: ============== END OF LOAD BALANCING =============== 5942.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5942.25 PRESSURE: 2281000 -20.3952 -199.287 -111.238 -199.285 18.4296 39.1922 -111.238 39.1908 -20.3192 GPRESSURE: 2281000 31.5713 -222.646 -151.382 -203.124 27.7673 20.9555 -98.9562 97.1115 6.76347 PRESSAVG: 2281000 -9.32755 24.8737 2.69732 24.8737 16.2548 12.8057 2.69731 12.8057 6.76277 GPRESSAVG: 2281000 -9.22287 25.2594 3.14756 24.5433 16.0173 12.7908 2.87108 13.0124 6.88013 TIMING: 2281000 CPU: 5940.52, 0.00263956/step Wall: 5940.52, 0.00263956/step, 5.65966 hours remaining, 211.492188 MB of memory in use. ENERGY: 2281000 619.7587 1811.5039 1728.1654 102.2461 -212365.9884 18307.9600 0.0000 0.0000 34269.5187 -155526.8356 297.2030 -189796.3543 -155428.5066 298.7415 -7.4283 22.0340 560806.8836 4.5633 4.5582 PRESSURE: 2282000 17.2057 207.053 144.769 207.053 255.048 81.8637 144.769 81.8639 207.257 GPRESSURE: 2282000 100.745 40.463 151.792 299.632 274.183 88.0655 165.251 17.7554 194.545 PRESSAVG: 2282000 -10.1496 -4.82993 0.735706 -4.82995 8.26816 -24.1469 0.735711 -24.1468 6.74279 GPRESSAVG: 2282000 -10.2277 -5.00369 0.494547 -4.52445 8.42454 -24.1504 0.443934 -24.1404 6.86624 TIMING: 2282000 CPU: 5943.08, 0.00255733/step Wall: 5943.08, 0.00255733/step, 5.48264 hours remaining, 211.562500 MB of memory in use. ENERGY: 2282000 604.0087 1761.1244 1741.8458 111.6195 -212882.6375 18498.8625 0.0000 0.0000 34497.5921 -155667.5845 299.1810 -190165.1765 -155576.2866 298.1088 159.8367 189.8244 561966.9509 1.6205 1.6877 PRESSURE: 2283000 -461.351 -95.9091 85.4085 -95.9098 -140.073 78.9709 85.4102 78.9707 -133.42 GPRESSURE: 2283000 -398.425 -102.774 110.287 -81.2716 -124.945 49.5264 -97.5955 37.4708 -109.412 PRESSAVG: 2283000 -16.0124 23.1368 -6.79149 23.1368 11.4453 -20.9416 -6.79145 -20.9416 -0.773251 GPRESSAVG: 2283000 -15.8707 23.0123 -6.56522 23.7602 11.427 -20.8887 -7.3015 -20.8117 -0.902562 TIMING: 2283000 CPU: 5945.64, 0.00256042/step Wall: 5945.64, 0.00256042/step, 5.48854 hours remaining, 211.562500 MB of memory in use. ENERGY: 2283000 598.4438 1724.5279 1728.0762 93.2769 -212092.9454 17900.1606 0.0000 0.0000 34504.4416 -155544.0184 299.2404 -190048.4600 -155451.8702 298.1335 -244.9479 -210.9272 562845.3769 -1.7801 -1.7821 PRESSURE: 2284000 -69.205 -23.839 96.915 -23.8399 118.326 155.286 96.9151 155.285 -159.65 GPRESSURE: 2284000 21.5655 -14.7891 101.086 -52.9753 149.478 157.422 67.5197 85.3526 -180.7 PRESSAVG: 2284000 16.1548 -12.3187 -21.769 -12.3187 7.36071 9.05344 -21.769 9.05343 0.974185 GPRESSAVG: 2284000 16.3909 -12.3184 -22.0192 -12.3232 7.35048 8.78339 -21.2907 9.07691 0.857101 TIMING: 2284000 CPU: 5948.19, 0.00255254/step Wall: 5948.19, 0.00255254/step, 5.47094 hours remaining, 211.562500 MB of memory in use. ENERGY: 2284000 590.1007 1794.7579 1741.3124 98.3811 -212516.9163 18233.2086 0.0000 0.0000 34556.7182 -155502.4373 299.6938 -190059.1555 -155407.9249 298.8643 -36.8429 -3.2188 559908.3956 8.1632 8.1995 LDB: ============= START OF LOAD BALANCING ============== 5952.22 LDB: ============== END OF LOAD BALANCING =============== 5952.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5952.23 LDB: ============= START OF LOAD BALANCING ============== 5952.48 LDB: Largest compute 5787 load 0.021241 is 17.8% of average load 0.119090 LDB: Average compute 0.001348 is 1.1% of average load 0.119090 LDB: TIME 5952.49 LOAD: AVG 0.11909 MAX 0.163122 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.777 MB LDB: TIME 5952.49 LOAD: AVG 0.11909 MAX 0.163122 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.801 MB LDB: TIME 5952.49 LOAD: AVG 0.11909 MAX 0.163122 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5952.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5952.49 PRESSURE: 2285000 -288.15 96.2141 -46.4886 96.2144 -89.5749 112.863 -46.4887 112.863 61.9595 GPRESSURE: 2285000 -222.101 112.509 -119.517 119.673 -145.868 112.8 -40.7404 113.387 133.059 PRESSAVG: 2285000 -24.7631 19.3694 7.40265 19.3693 -1.74953 -2.02749 7.40269 -2.02745 11.7623 GPRESSAVG: 2285000 -25.084 19.8672 7.54286 18.8474 -1.77944 -2.00075 7.50968 -2.13484 11.8064 TIMING: 2285000 CPU: 5950.76, 0.00256602/step Wall: 5950.76, 0.00256602/step, 5.49913 hours remaining, 211.800781 MB of memory in use. ENERGY: 2285000 592.2488 1864.4369 1730.5005 102.3790 -212594.8545 18250.7180 0.0000 0.0000 34509.1239 -155545.4474 299.2810 -190054.5713 -155448.2131 298.3433 -105.2550 -78.3031 562704.1216 -4.9168 -5.0190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2285000 WRITING COORDINATES TO DCD FILE MD.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 132.714 218.792 -25.5533 218.793 -7.99634 117.023 -25.553 117.023 -234.823 GPRESSURE: 2286000 122.409 222.673 49.2514 126.591 22.8521 68.4298 37.4323 98.9698 -152.388 PRESSAVG: 2286000 -21.0163 8.22547 7.04681 8.22551 11.7071 -0.298402 7.04683 -0.298393 7.75841 GPRESSAVG: 2286000 -21.3238 7.7716 7.20962 7.96252 11.7409 -0.0868616 6.85863 -0.52856 7.94434 TIMING: 2286000 CPU: 5953.45, 0.00269657/step Wall: 5953.45, 0.00269657/step, 5.77815 hours remaining, 212.128906 MB of memory in use. ENERGY: 2286000 607.7696 1734.3764 1733.3176 105.8057 -212328.5874 18241.3937 0.0000 0.0000 34609.1145 -155296.8100 300.1482 -189905.9245 -155201.6274 298.8018 -36.7015 -2.3754 561054.3868 -0.5169 -0.5462 PRESSURE: 2287000 -100.786 152.617 13.9434 152.617 -38.6448 90.8649 13.9446 90.8655 66.6332 GPRESSURE: 2287000 -116.93 91.3405 -60.7763 63.5167 67.3239 168.052 1.55383 -6.83227 77.0854 PRESSAVG: 2287000 -14.2755 0.218335 -29.3888 0.218372 -8.47117 27.632 -29.3888 27.6319 24.4993 GPRESSAVG: 2287000 -14.129 0.195116 -29.6434 0.233949 -8.5343 27.8959 -29.514 27.5561 24.7296 TIMING: 2287000 CPU: 5956.01, 0.00256005/step Wall: 5956.01, 0.00256005/step, 5.4849 hours remaining, 212.128906 MB of memory in use. ENERGY: 2287000 614.2266 1848.4081 1754.2848 101.4273 -212613.5566 18370.1515 0.0000 0.0000 34461.1184 -155463.9399 298.8647 -189925.0583 -155372.5880 299.4811 -24.2660 9.1599 560685.8574 0.5842 0.6888 PRESSURE: 2288000 -139.006 185.371 -72.944 185.371 -186.254 38.0994 -72.9452 38.1002 -11.2128 GPRESSURE: 2288000 -135.614 193.256 -80.6669 135.811 -127.617 -12.61 -98.9185 15.2427 26.9505 PRESSAVG: 2288000 9.54252 -8.52465 -13.1247 -8.52466 7.08177 -10.9005 -13.1247 -10.9006 -3.82895 GPRESSAVG: 2288000 9.66468 -8.47198 -13.4792 -8.27916 6.93632 -11.2676 -13.0421 -10.5368 -3.80546 TIMING: 2288000 CPU: 5958.57, 0.00256056/step Wall: 5958.57, 0.00256056/step, 5.48529 hours remaining, 212.128906 MB of memory in use. ENERGY: 2288000 611.1405 1796.7797 1708.6631 98.8633 -212350.6919 18244.4229 0.0000 0.0000 34385.9456 -155504.8768 298.2128 -189890.8224 -155408.7675 298.0443 -112.1579 -78.7601 561902.1379 4.2651 4.2652 LDB: ============= START OF LOAD BALANCING ============== 5962.61 LDB: ============== END OF LOAD BALANCING =============== 5962.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5962.61 LDB: ============= START OF LOAD BALANCING ============== 5962.87 LDB: Largest compute 5787 load 0.022371 is 18.8% of average load 0.119007 LDB: Average compute 0.001347 is 1.1% of average load 0.119007 LDB: TIME 5962.87 LOAD: AVG 0.119007 MAX 0.162475 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.031 MB LDB: TIME 5962.87 LOAD: AVG 0.119007 MAX 0.162475 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.105 MB LDB: TIME 5962.87 LOAD: AVG 0.119007 MAX 0.162475 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5962.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5962.88 PRESSURE: 2289000 -88.9261 -195.8 28.3346 -195.799 -116.424 128.332 28.334 128.331 -258.834 GPRESSURE: 2289000 -38.1064 -130.268 -23.8517 -207.024 -39.7431 126.097 -5.27417 149.644 -288.473 PRESSAVG: 2289000 12.7127 -28.9231 1.29643 -28.923 11.6863 -8.93555 1.29646 -8.93558 -14.709 GPRESSAVG: 2289000 12.6483 -28.4291 1.22563 -28.8713 11.7717 -8.54631 1.15777 -8.85064 -14.9757 TIMING: 2289000 CPU: 5961.15, 0.00257893/step Wall: 5961.15, 0.00257893/step, 5.52393 hours remaining, 212.832031 MB of memory in use. ENERGY: 2289000 575.3984 1755.1273 1740.3093 110.6617 -212010.2206 18076.3923 0.0000 0.0000 34463.2433 -155289.0883 298.8831 -189752.3316 -155191.4220 299.3520 -154.7282 -122.1076 563436.1009 3.2300 3.1481 PRESSURE: 2290000 87.0536 100.087 101.964 100.087 31.5618 -165.035 101.965 -165.036 40.0811 GPRESSURE: 2290000 77.8565 96.1394 32.9462 116.558 125.801 -97.4535 156.049 -154.203 56.9203 PRESSAVG: 2290000 -1.88813 -32.8588 3.98515 -32.8588 15.7433 -3.34775 3.98515 -3.34782 -5.5622 GPRESSAVG: 2290000 -2.12519 -32.7473 4.3821 -32.9023 15.7605 -3.38118 4.23985 -3.8137 -5.27459 TIMING: 2290000 CPU: 5963.72, 0.00256793/step Wall: 5963.72, 0.00256793/step, 5.49966 hours remaining, 213.035156 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: 2290000 612.4995 1795.0133 1732.2274 100.2669 -212931.8679 18524.0395 0.0000 0.0000 34771.0357 -155396.7856 301.5525 -190167.8213 -155302.0898 298.8815 52.8988 86.8591 561812.5865 2.7643 2.7869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2290000 WRITING COORDINATES TO DCD FILE MD.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 -133.325 -84.5424 -30.6533 -84.5423 104.658 -137.816 -30.6529 -137.817 -157.545 GPRESSURE: 2291000 -92.8851 -116.427 3.52093 -49.0539 144.992 -118.267 -33.6616 -189.928 -130.01 PRESSAVG: 2291000 -3.39961 -4.92757 12.2236 -4.92758 22.6938 -26.6345 12.2237 -26.6346 -6.71436 GPRESSAVG: 2291000 -3.44227 -5.26412 12.4324 -4.6891 22.594 -26.6192 11.9382 -26.6352 -6.58743 TIMING: 2291000 CPU: 5966.33, 0.00261113/step Wall: 5966.33, 0.00261113/step, 5.59144 hours remaining, 213.160156 MB of memory in use. ENERGY: 2291000 588.4891 1819.6577 1732.8556 107.2628 -212433.7025 18226.6242 0.0000 0.0000 34374.9161 -155583.8970 298.1171 -189958.8132 -155492.6388 298.9860 -62.0709 -25.9677 561098.5217 4.1933 4.1881 PRESSURE: 2292000 -165.214 -74.5924 -34.9245 -74.5914 -114.611 81.7732 -34.9243 81.7729 -131.45 GPRESSURE: 2292000 -145.459 -101.486 -33.7817 -91.3602 -81.3524 11.1344 -47.4635 65.1726 -76.8355 PRESSAVG: 2292000 -14.6806 -13.0631 10.8655 -13.0631 14.2868 23.7436 10.8655 23.7436 -6.35171 GPRESSAVG: 2292000 -15.0466 -13.187 10.6005 -13.2171 14.2912 23.5949 10.9746 23.8217 -6.20202 TIMING: 2292000 CPU: 5968.89, 0.00255908/step Wall: 5968.89, 0.00255908/step, 5.47928 hours remaining, 213.160156 MB of memory in use. ENERGY: 2292000 641.2383 1799.2871 1736.7911 98.2719 -212515.2405 18210.7084 0.0000 0.0000 34467.9840 -155560.9597 298.9242 -190028.9437 -155471.2539 298.3191 -137.0916 -101.2158 561675.5997 -2.2485 -2.3192 LDB: ============= START OF LOAD BALANCING ============== 5972.92 LDB: ============== END OF LOAD BALANCING =============== 5972.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5972.93 LDB: ============= START OF LOAD BALANCING ============== 5973.18 LDB: Largest compute 5787 load 0.021636 is 18.2% of average load 0.119064 LDB: Average compute 0.001344 is 1.1% of average load 0.119064 LDB: TIME 5973.19 LOAD: AVG 0.119064 MAX 0.165418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.422 MB LDB: TIME 5973.19 LOAD: AVG 0.119064 MAX 0.165418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 5973.19 LOAD: AVG 0.119064 MAX 0.165418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5973.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5973.19 PRESSURE: 2293000 -95.3122 161.947 166.178 161.947 -80.1204 -128.342 166.178 -128.34 -161.97 GPRESSURE: 2293000 -33.0558 151.69 265.928 127.059 -74.1775 -56.1756 95.8359 -204.737 -117.901 PRESSAVG: 2293000 4.11477 1.22355 -14.1454 1.22353 6.34012 16.7679 -14.1454 16.7679 -0.194565 GPRESSAVG: 2293000 4.43342 0.887559 -13.8358 1.58243 6.30827 17.1877 -14.3331 16.8257 -0.193849 TIMING: 2293000 CPU: 5971.47, 0.00257511/step Wall: 5971.47, 0.00257511/step, 5.51289 hours remaining, 213.804688 MB of memory in use. ENERGY: 2293000 578.9921 1810.6152 1772.2258 102.2172 -212320.2150 18172.0707 0.0000 0.0000 34569.8115 -155314.2826 299.8073 -189884.0941 -155214.8929 299.2273 -112.4675 -75.0449 563823.6102 3.4201 3.5159 PRESSURE: 2294000 140.736 11.0879 -59.5268 11.089 -304.599 57.9893 -59.5269 57.9891 39.1399 GPRESSURE: 2294000 177.011 -74.8722 -65.9647 -29.2779 -284.091 5.76681 0.276735 11.0511 78.1759 PRESSAVG: 2294000 23.9281 27.2539 5.15366 27.2538 -26.6649 6.224 5.15369 6.22395 10.3747 GPRESSAVG: 2294000 24.0898 27.3775 5.10079 27.0693 -26.8967 5.94318 5.39865 5.77973 10.502 TIMING: 2294000 CPU: 5974.03, 0.0025644/step Wall: 5974.03, 0.0025644/step, 5.48923 hours remaining, 213.875000 MB of memory in use. ENERGY: 2294000 596.6427 1795.0222 1760.7374 109.6017 -212185.3777 18179.6368 0.0000 0.0000 34513.5527 -155230.1841 299.3194 -189743.7369 -155134.5842 299.8874 -41.5742 -9.6345 562959.9934 2.5460 2.5650 WRITING COORDINATES TO DCD FILE MD.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: 2295000 132.017 51.9273 2.74587 51.9268 -277.401 -18.3567 2.74481 -18.3576 -50.2702 GPRESSURE: 2295000 134.852 44.8681 45.154 33.4966 -213.059 -46.5244 -65.047 -22.533 -8.78088 PRESSAVG: 2295000 -1.66951 -12.5056 30.6765 -12.5056 -18.7985 27.3207 30.6765 27.3207 13.7559 GPRESSAVG: 2295000 -1.85823 -11.9283 30.9759 -12.674 -18.4398 27.7524 30.2081 27.2669 13.685 TIMING: 2295000 CPU: 5976.63, 0.00259405/step Wall: 5976.63, 0.00259405/step, 5.55198 hours remaining, 214.000000 MB of memory in use. ENERGY: 2295000 579.6291 1759.8246 1718.4258 105.6644 -212492.1918 18123.6282 0.0000 0.0000 34832.4788 -155372.5409 302.0853 -190205.0197 -155279.3396 299.5524 -65.2179 -28.9959 560051.7581 -2.2374 -2.2043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2295000 PRESSURE: 2296000 -21.2962 30.0388 13.6072 30.0395 292.109 20.5926 13.6068 20.5927 -61.6539 GPRESSURE: 2296000 24.2819 -69.221 118.949 -43.1876 302.016 57.6412 -47.2115 1.46534 -31.9784 PRESSAVG: 2296000 -20.0186 -17.885 5.09734 -17.885 22.4047 2.98622 5.09732 2.98625 17.7264 GPRESSAVG: 2296000 -19.9472 -18.0515 5.34898 -17.9818 22.2114 2.59692 5.14274 3.25472 17.9536 TIMING: 2296000 CPU: 5979.19, 0.00256231/step Wall: 5979.19, 0.00256231/step, 5.48335 hours remaining, 214.000000 MB of memory in use. ENERGY: 2296000 609.4460 1794.7367 1748.6578 98.4092 -212157.0971 18243.9166 0.0000 0.0000 34365.6921 -155296.2387 298.0371 -189661.9307 -155203.6577 298.7567 69.7195 98.1064 561903.5231 6.7042 6.7393 LDB: ============= START OF LOAD BALANCING ============== 5983.22 LDB: ============== END OF LOAD BALANCING =============== 5983.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5983.22 LDB: ============= START OF LOAD BALANCING ============== 5983.48 LDB: Largest compute 5787 load 0.021719 is 18.2% of average load 0.119071 LDB: Average compute 0.001344 is 1.1% of average load 0.119071 LDB: TIME 5983.48 LOAD: AVG 0.119071 MAX 0.164539 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.973 MB LDB: TIME 5983.48 LOAD: AVG 0.119071 MAX 0.164539 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.996 MB LDB: TIME 5983.48 LOAD: AVG 0.119071 MAX 0.164539 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5983.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5983.49 PRESSURE: 2297000 -190.668 15.3799 72.3203 15.3794 -200.124 34.6027 72.3198 34.603 -361.716 GPRESSURE: 2297000 -226.016 -9.03062 86.4043 34.8279 -143.405 79.6418 93.8299 47.3834 -284.58 PRESSAVG: 2297000 17.4569 14.2274 9.68038 14.2275 -7.76137 -24.4191 9.68039 -24.4191 -3.45887 GPRESSAVG: 2297000 17.4804 14.329 8.96712 14.3801 -7.83245 -24.3686 10.2023 -24.6206 -3.25812 TIMING: 2297000 CPU: 5981.76, 0.00257109/step Wall: 5981.76, 0.00257109/step, 5.50142 hours remaining, 211.234375 MB of memory in use. ENERGY: 2297000 655.3355 1752.2652 1750.4639 110.4073 -211645.6587 17873.1253 0.0000 0.0000 34360.1508 -155143.9108 297.9890 -189504.0615 -155053.9609 299.4872 -250.8360 -218.0002 561669.5434 2.0789 2.1299 PRESSURE: 2298000 55.6538 21.6644 0.625064 21.6642 180.339 5.36169 0.625824 5.36213 154.368 GPRESSURE: 2298000 107.264 12.8003 -3.89788 85.2119 212.836 26.9632 -32.6284 -51.4883 172.404 PRESSAVG: 2298000 21.557 24.2374 -38.6691 24.2373 23.3363 12.5553 -38.6691 12.5553 -22.3055 GPRESSAVG: 2298000 21.5985 24.2006 -38.3026 24.0875 23.4491 12.4419 -39.0906 12.8495 -22.5799 TIMING: 2298000 CPU: 5984.32, 0.00255913/step Wall: 5984.32, 0.00255913/step, 5.47511 hours remaining, 211.234375 MB of memory in use. ENERGY: 2298000 598.5854 1757.4786 1749.6895 101.8173 -212257.4442 18295.8617 0.0000 0.0000 34341.0248 -155412.9870 297.8232 -189754.0117 -155317.8030 299.5270 130.1203 164.1680 560762.8872 7.5293 7.4892 PRESSURE: 2299000 65.8141 -52.5596 164.555 -52.5585 27.1833 92.5782 164.556 92.5781 -101.519 GPRESSURE: 2299000 25.8342 -46.056 139.833 -59.3999 121.809 128.024 194.324 59.7991 -54.8223 PRESSAVG: 2299000 -26.6662 -4.84657 -2.51897 -4.84654 14.5901 9.12592 -2.51897 9.1259 8.84328 GPRESSAVG: 2299000 -26.6555 -4.88827 -3.0085 -4.65636 14.3327 9.28775 -1.98795 8.97718 9.10217 TIMING: 2299000 CPU: 5986.88, 0.00255926/step Wall: 5986.88, 0.00255926/step, 5.47468 hours remaining, 211.234375 MB of memory in use. ENERGY: 2299000 604.3396 1794.8026 1758.9185 114.4463 -212030.5483 18127.1156 0.0000 0.0000 34477.9634 -155152.9622 299.0108 -189630.9257 -155056.5537 299.1113 -2.8407 30.9403 561701.9849 -1.0776 -1.0735 PRESSURE: 2300000 -231.119 -19.4825 -96.7959 -19.4817 103.565 96.4811 -96.7963 96.481 -103.119 GPRESSURE: 2300000 -213.302 23.7057 -173.387 -57.9463 114.91 134.592 -61.4338 91.9063 -27.9836 PRESSAVG: 2300000 -34.6585 3.87659 -6.79934 3.87654 1.3063 6.49053 -6.79934 6.49051 33.509 GPRESSAVG: 2300000 -34.6648 3.87521 -6.56481 3.85647 1.20341 6.61027 -7.36915 6.54053 33.4803 TIMING: 2300000 CPU: 5989.44, 0.00256273/step Wall: 5989.44, 0.00256273/step, 5.4814 hours remaining, 211.234375 MB of memory 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 574.5271 1785.9125 1771.4288 102.3590 -212115.8091 18170.2641 0.0000 0.0000 34492.1873 -155219.1302 299.1341 -189711.3175 -155130.7537 299.2837 -76.8911 -42.1252 563897.6398 0.0523 0.0063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300000 WRITING COORDINATES TO DCD FILE MD.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 ============== 5993.58 LDB: ============== END OF LOAD BALANCING =============== 5993.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5993.58 LDB: ============= START OF LOAD BALANCING ============== 5993.83 LDB: Largest compute 5787 load 0.021149 is 17.8% of average load 0.119076 LDB: Average compute 0.001341 is 1.1% of average load 0.119076 LDB: TIME 5993.84 LOAD: AVG 0.119076 MAX 0.163722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.98 MB LDB: TIME 5993.84 LOAD: AVG 0.119076 MAX 0.163722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.996 MB LDB: TIME 5993.84 LOAD: AVG 0.119076 MAX 0.163722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.996 MB LDB: ============== END OF LOAD BALANCING =============== 5993.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5993.84 PRESSURE: 2301000 -378.288 -32.6162 -147.091 -32.6175 -438.173 43.2989 -147.091 43.2982 -68.5407 GPRESSURE: 2301000 -368.866 28.4356 -163.598 -140.357 -418.874 70.0301 -136.876 14.4926 -2.32129 PRESSAVG: 2301000 -23.7857 -5.05698 -1.93561 -5.05695 15.2958 6.44757 -1.93561 6.44761 18.5253 GPRESSAVG: 2301000 -23.6665 -5.14772 -2.35249 -5.00033 15.384 5.99189 -1.34702 6.68125 18.5118 TIMING: 2301000 CPU: 5992.11, 0.00267516/step Wall: 5992.11, 0.00267516/step, 5.72113 hours remaining, 211.359375 MB of memory in use. ENERGY: 2301000 599.3673 1799.5142 1762.4350 102.2681 -211903.6444 17866.9636 0.0000 0.0000 34375.6446 -155397.4516 298.1234 -189773.0962 -155299.7687 299.5202 -295.0005 -263.3537 562948.7635 3.3451 3.4098 PRESSURE: 2302000 5.77686 -4.63232 17.7516 -4.63222 57.3583 24.503 17.7513 24.5021 -83.8868 GPRESSURE: 2302000 25.7725 80.7572 71.9527 -81.4386 70.1793 -11.963 31.442 22.3874 -31.5845 PRESSAVG: 2302000 -0.261978 -5.8485 9.01323 -5.84854 35.7962 -0.951634 9.01325 -0.951682 -17.2892 GPRESSAVG: 2302000 -0.331597 -5.65011 9.56615 -5.63445 35.7227 -0.334033 8.75203 -1.11127 -17.2659 TIMING: 2302000 CPU: 5994.67, 0.00255581/step Wall: 5994.67, 0.00255581/step, 5.46518 hours remaining, 211.562500 MB of memory in use. ENERGY: 2302000 594.2406 1804.4278 1747.1331 94.8812 -212346.0080 18211.9021 0.0000 0.0000 34709.0708 -155184.3524 301.0151 -189893.4231 -155101.2502 298.9150 -6.9172 21.4558 560821.8896 6.0817 6.0417 PRESSURE: 2303000 -165.098 113.43 -16.5376 113.429 -271.118 3.89315 -16.5381 3.89213 -410.561 GPRESSURE: 2303000 -142.508 132.817 32.5627 88.4809 -195.397 63.2132 -25.873 -49.7924 -391.622 PRESSAVG: 2303000 -8.08834 0.399929 1.66974 0.399917 -5.7362 30.9005 1.66974 30.9006 21.2084 GPRESSAVG: 2303000 -7.95207 0.583715 1.64101 -0.0439897 -5.28444 30.5235 1.94568 30.795 20.9564 TIMING: 2303000 CPU: 5997.23, 0.00255596/step Wall: 5997.23, 0.00255596/step, 5.46479 hours remaining, 211.562500 MB of memory in use. ENERGY: 2303000 604.3116 1774.9305 1729.7597 107.9799 -211858.6108 17812.9722 0.0000 0.0000 34297.3945 -155531.2624 297.4448 -189828.6569 -155440.7454 299.2531 -282.2589 -243.1759 563374.6450 2.4613 2.5733 PRESSURE: 2304000 -45.5651 -87.2031 135.295 -87.2015 -355.492 -0.783696 135.295 -0.783721 -200.425 GPRESSURE: 2304000 -75.4271 -40.3436 167.592 -63.4016 -268.078 6.67033 113.323 22.6064 -152.211 PRESSAVG: 2304000 -10.2448 -13.0855 -1.6 -13.0855 5.26005 20.1256 -1.59999 20.1255 9.97402 GPRESSAVG: 2304000 -10.4837 -13.2162 -1.29918 -12.8025 5.36283 20.2588 -1.64919 20.5736 10.0874 TIMING: 2304000 CPU: 5999.78, 0.00255172/step Wall: 5999.78, 0.00255172/step, 5.45501 hours remaining, 211.562500 MB of memory in use. ENERGY: 2304000 585.7166 1817.7234 1723.4650 102.4219 -212092.6784 17970.6192 0.0000 0.0000 34543.2865 -155349.4458 299.5773 -189892.7323 -155255.8329 298.4972 -200.4941 -165.2389 562323.3517 1.6631 1.6555 LDB: ============= START OF LOAD BALANCING ============== 6003.81 LDB: ============== END OF LOAD BALANCING =============== 6003.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6003.81 LDB: ============= START OF LOAD BALANCING ============== 6004.07 LDB: Largest compute 5787 load 0.020189 is 17.0% of average load 0.119021 LDB: Average compute 0.001336 is 1.1% of average load 0.119021 LDB: TIME 6004.07 LOAD: AVG 0.119021 MAX 0.164439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.773 MB LDB: TIME 6004.07 LOAD: AVG 0.119021 MAX 0.164439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.773 MB LDB: TIME 6004.07 LOAD: AVG 0.119021 MAX 0.164439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6004.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6004.08 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2305000 WRITING COORDINATES TO RESTART FILE AT STEP 2305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2305000 -48.1404 -18.8849 36.7277 -18.8846 -98.5275 86.8301 36.7284 86.829 -161.932 GPRESSURE: 2305000 -43.2678 -21.7319 87.552 39.8648 -48.0486 114.814 54.3451 113.305 -116.063 PRESSAVG: 2305000 -22.5857 -12.7633 6.01135 -12.7633 53.9325 1.08313 6.01136 1.08315 -13.4962 GPRESSAVG: 2305000 -22.2718 -12.9171 5.87088 -12.9242 53.6626 0.758486 6.1777 1.27459 -13.3923 TIMING: 2305000 CPU: 6002.43, 0.00264987/step Wall: 6002.43, 0.00264987/step, 5.66409 hours remaining, 211.667969 MB of memory in use. ENERGY: 2305000 618.0503 1821.3339 1740.5955 106.4337 -212375.3152 18144.6145 0.0000 0.0000 34356.1074 -155588.1800 297.9540 -189944.2873 -155501.7636 298.8410 -102.8667 -69.1264 562464.1618 5.9502 5.9995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2305000 PRESSURE: 2306000 -113.787 -133.044 -100 -133.043 -128.922 46.8661 -100.002 46.8672 -26.1406 GPRESSURE: 2306000 -21.3251 -150.991 -75.4085 -128.147 -135.79 -14.3103 -184.8 68.2971 -11.2438 PRESSAVG: 2306000 -12.9918 -5.81127 -15.9651 -5.81128 15.5481 -8.96248 -15.9651 -8.96256 3.55763 GPRESSAVG: 2306000 -13.1368 -5.81857 -16.164 -5.88139 15.5646 -8.93296 -16.0317 -9.4864 3.45711 TIMING: 2306000 CPU: 6004.99, 0.00256204/step Wall: 6004.99, 0.00256204/step, 5.47565 hours remaining, 211.667969 MB of memory in use. ENERGY: 2306000 601.9546 1801.9902 1734.4777 102.6210 -212170.9421 17969.4093 0.0000 0.0000 34491.3391 -155469.1501 299.1268 -189960.4892 -155378.2164 298.9497 -89.6166 -56.1197 560973.9535 2.0380 1.9617 PRESSURE: 2307000 86.0941 -127.546 -56.1716 -127.545 174.697 60.854 -56.1724 60.8545 237.994 GPRESSURE: 2307000 145.287 -133.477 35.9435 -90.6231 175.747 -46.5063 -64.8309 133.258 284.251 PRESSAVG: 2307000 -9.61923 3.3683 31.2763 3.36827 0.566848 -31.8552 31.2763 -31.8551 8.18367 GPRESSAVG: 2307000 -9.57691 4.00283 31.6106 3.03548 0.449986 -31.5179 31.2039 -31.8772 8.38642 TIMING: 2307000 CPU: 6007.56, 0.00256541/step Wall: 6007.56, 0.00256541/step, 5.48214 hours remaining, 211.667969 MB of memory in use. ENERGY: 2307000 586.1247 1757.3942 1739.2118 117.2487 -212781.0974 18497.5953 0.0000 0.0000 34517.1093 -155566.4135 299.3503 -190083.5227 -155479.4466 298.4497 166.2614 201.7618 560224.6177 -0.2896 -0.2468 PRESSURE: 2308000 392.964 -100.714 -39.8635 -100.714 99.4739 -131.444 -39.8631 -131.444 189.491 GPRESSURE: 2308000 443.015 -125.16 -102.676 -135.735 138.018 -147.426 -30.4905 -167.289 200.696 PRESSAVG: 2308000 25.5945 -0.261904 41.1678 -0.261901 12.6926 1.09163 41.1677 1.09162 -18.6558 GPRESSAVG: 2308000 25.946 -0.630051 40.9447 -0.174016 12.4483 0.746359 41.0723 1.32083 -18.5584 TIMING: 2308000 CPU: 6010.12, 0.00256284/step Wall: 6010.12, 0.00256284/step, 5.47593 hours remaining, 211.667969 MB of memory in use. ENERGY: 2308000 550.3012 1731.6291 1724.7016 94.2854 -212202.8697 18370.1288 0.0000 0.0000 34568.0788 -155163.7449 299.7923 -189731.8237 -155060.5647 299.1180 227.3096 260.5762 560301.6790 6.5438 6.6120 LDB: ============= START OF LOAD BALANCING ============== 6014.15 LDB: ============== END OF LOAD BALANCING =============== 6014.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6014.15 LDB: ============= START OF LOAD BALANCING ============== 6014.41 LDB: Largest compute 5786 load 0.019509 is 16.4% of average load 0.119121 LDB: Average compute 0.001333 is 1.1% of average load 0.119121 LDB: TIME 6014.41 LOAD: AVG 0.119121 MAX 0.162138 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210 MB LDB: TIME 6014.41 LOAD: AVG 0.119121 MAX 0.162138 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 6014.41 LOAD: AVG 0.119121 MAX 0.162138 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: ============== END OF LOAD BALANCING =============== 6014.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6014.42 PRESSURE: 2309000 86.9343 -41.6368 75.1845 -41.6374 27.9816 211.936 75.1848 211.936 128.074 GPRESSURE: 2309000 151.146 -111.44 87.1513 -3.66165 54.0248 84.7849 48.7742 300.031 146.044 PRESSAVG: 2309000 28.5414 -23.4773 -9.66406 -23.4773 -20.2655 -10.6026 -9.66407 -10.6025 5.76992 GPRESSAVG: 2309000 28.5152 -23.1223 -9.97035 -23.6333 -19.8872 -10.4341 -9.33864 -10.2181 5.53469 TIMING: 2309000 CPU: 6012.69, 0.00257375/step Wall: 6012.69, 0.00257375/step, 5.49854 hours remaining, 213.019531 MB of memory in use. ENERGY: 2309000 601.8015 1746.8551 1746.7244 103.1718 -211908.6734 18222.6874 0.0000 0.0000 34567.2632 -154920.1702 299.7852 -189487.4334 -154829.2722 300.4888 80.9967 117.0718 561288.4521 4.6819 4.7209 PRESSURE: 2310000 -152.815 -26.3792 47.3045 -26.3781 -255.27 -58.7948 47.3045 -58.7945 59.1521 GPRESSURE: 2310000 -98.3326 -169.914 64.8701 19.9355 -256.008 -31.7375 101.026 -13.2419 109.317 PRESSAVG: 2310000 2.42862 -5.34154 13.2991 -5.34154 5.61212 8.38335 13.2992 8.38332 -5.99647 GPRESSAVG: 2310000 2.84975 -5.60568 13.5389 -5.30642 5.57135 8.61236 13.5571 7.85721 -6.06245 TIMING: 2310000 CPU: 6015.25, 0.0025558/step Wall: 6015.25, 0.0025558/step, 5.45947 hours remaining, 213.019531 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: 2310000 583.3321 1808.6039 1740.3986 105.4190 -212319.9604 18122.8501 0.0000 0.0000 34647.0745 -155312.2822 300.4774 -189959.3567 -155220.0796 300.1183 -116.3109 -81.6748 561284.7934 0.6814 0.7862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2310000 WRITING COORDINATES TO DCD FILE MD.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: 2311000 11.9907 -126.962 -135.594 -126.962 -109.08 36.8626 -135.595 36.8611 44.6642 GPRESSURE: 2311000 6.81234 -134.045 -161.327 -126.607 -55.637 0.215009 -133.132 72.4413 110.504 PRESSAVG: 2311000 -4.68362 -13.1386 -0.714134 -13.1386 7.6685 -3.68898 -0.71418 -3.68895 -16.8029 GPRESSAVG: 2311000 -4.90223 -12.8206 -0.587699 -13.2096 7.70489 -3.9532 -1.23675 -3.69028 -16.5831 TIMING: 2311000 CPU: 6017.87, 0.00261923/step Wall: 6017.87, 0.00261923/step, 5.59423 hours remaining, 213.019531 MB of memory in use. ENERGY: 2311000 608.6105 1735.4328 1762.3098 112.3313 -212316.7014 18294.9103 0.0000 0.0000 34551.6017 -155251.5050 299.6494 -189803.1067 -155155.8338 299.0437 -17.4752 20.5598 562039.7106 -4.6060 -4.5935 PRESSURE: 2312000 -115.859 -27.1815 87.1904 -27.1816 99.7261 -40.5158 87.1895 -40.5152 -191.848 GPRESSURE: 2312000 -123.578 -97.0183 68.9401 32.6632 189.731 19.1935 47.9215 -162.968 -178.217 PRESSAVG: 2312000 -12.147 -3.27964 3.95147 -3.27966 -15.4602 -13.9699 3.95147 -13.9699 17.762 GPRESSAVG: 2312000 -11.9937 -3.44409 4.28001 -2.99983 -15.6895 -14.02 3.85657 -13.4904 17.9326 TIMING: 2312000 CPU: 6020.41, 0.00254582/step Wall: 6020.41, 0.00254582/step, 5.43675 hours remaining, 213.019531 MB of memory in use. ENERGY: 2312000 596.5689 1763.2879 1769.8129 94.1024 -212307.3366 18169.8265 0.0000 0.0000 34150.5893 -155763.1487 296.1716 -189913.7380 -155668.5012 298.4584 -69.3272 -37.3547 561825.2006 -3.2817 -3.2502 LDB: ============= START OF LOAD BALANCING ============== 6024.44 LDB: ============== END OF LOAD BALANCING =============== 6024.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6024.45 LDB: ============= START OF LOAD BALANCING ============== 6024.7 LDB: Largest compute 5787 load 0.018844 is 15.8% of average load 0.118948 LDB: Average compute 0.001332 is 1.1% of average load 0.118948 LDB: TIME 6024.71 LOAD: AVG 0.118948 MAX 0.165192 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.184 MB LDB: TIME 6024.71 LOAD: AVG 0.118948 MAX 0.165192 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.387 MB LDB: TIME 6024.71 LOAD: AVG 0.118948 MAX 0.165192 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6024.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6024.71 PRESSURE: 2313000 -97.0696 -107.787 -114.057 -107.786 37.2325 -134.097 -114.057 -134.097 -118.044 GPRESSURE: 2313000 -62.2171 -88.9122 -132.475 -60.9107 62.0084 -124.892 -91.2682 -111.483 -89.9681 PRESSAVG: 2313000 -17.9866 17.7938 20.4497 17.7938 27.9177 -19.7362 20.4497 -19.7362 -7.83526 GPRESSAVG: 2313000 -18.0182 18.1161 20.3081 17.8256 28.171 -19.6886 20.7079 -20.1238 -7.88134 TIMING: 2313000 CPU: 6022.99, 0.00257361/step Wall: 6022.99, 0.00257361/step, 5.49536 hours remaining, 210.453125 MB of memory in use. ENERGY: 2313000 604.5223 1740.1481 1762.4634 85.5885 -212538.7887 18139.5439 0.0000 0.0000 34361.0963 -155845.4262 297.9972 -190206.5225 -155754.0597 297.6757 -59.2937 -30.0589 559277.2258 0.6986 0.7571 PRESSURE: 2314000 183.545 -94.6758 -53.2123 -94.6755 155.224 -39.5057 -53.2145 -39.5047 -59.0214 GPRESSURE: 2314000 208.16 -19.6458 -10.2293 -104.042 179.338 -12.1036 -49.814 -93.5491 -11.9489 PRESSAVG: 2314000 16.3937 1.15705 13.5514 1.15704 14.7538 -32.9895 13.5514 -32.9895 -46.5811 GPRESSAVG: 2314000 16.6408 1.261 13.5766 1.05499 14.711 -33.3614 13.5233 -33.1797 -46.7103 TIMING: 2314000 CPU: 6025.54, 0.00255789/step Wall: 6025.54, 0.00255789/step, 5.4611 hours remaining, 210.656250 MB of memory in use. ENERGY: 2314000 598.5718 1787.5353 1742.0376 102.0549 -212733.2086 18444.9926 0.0000 0.0000 34529.8278 -155528.1886 299.4606 -190058.0164 -155438.9140 298.3183 93.2490 125.1830 561201.5488 -5.1445 -5.1195 PRESSURE: 2315000 15.6009 -89.4284 114.596 -89.428 -216.453 148.506 114.596 148.506 -138.128 GPRESSURE: 2315000 71.2482 -56.951 52.8978 -90.9662 -188.184 141.679 198.673 90.4186 -130.582 PRESSAVG: 2315000 -15.0553 -0.0335286 -5.64606 -0.0335493 -6.81783 -25.5729 -5.64609 -25.5729 4.02798 GPRESSAVG: 2315000 -15.1509 0.0133641 -5.91505 0.0323112 -6.76863 -25.13 -5.48598 -26.0052 3.99657 TIMING: 2315000 CPU: 6028.1, 0.00255998/step Wall: 6028.1, 0.00255998/step, 5.46484 hours remaining, 210.656250 MB of memory in use. ENERGY: 2315000 593.0385 1824.3151 1767.8415 103.8709 -212071.5959 18016.0024 0.0000 0.0000 34191.3603 -155575.1672 296.5252 -189766.5275 -155476.6032 299.0757 -112.9934 -82.5062 561960.9756 -5.9484 -5.9743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2315000 WRITING VELOCITIES TO RESTART FILE AT STEP 2315000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2315000 WRITING COORDINATES TO RESTART FILE AT STEP 2315000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2316000 -161.622 127.736 -82.2228 127.736 39.9356 -75.5494 -82.2231 -75.551 -122.666 GPRESSURE: 2316000 -141.121 157.651 -2.55753 211.768 42.4392 -57.3867 -63.0958 -86.4465 -37.4759 PRESSAVG: 2316000 3.40451 8.51437 13.2489 8.51436 39.7491 7.08836 13.2489 7.08841 -35.1692 GPRESSAVG: 2316000 3.57501 8.29134 13.2861 8.67911 39.7307 6.94631 13.0994 7.61213 -35.22 TIMING: 2316000 CPU: 6032.31, 0.00420436/step Wall: 6032.31, 0.00420436/step, 8.97397 hours remaining, 210.656250 MB of memory in use. ENERGY: 2316000 613.5807 1708.3588 1772.9202 108.8490 -212551.5596 18221.5232 0.0000 0.0000 34653.7997 -155472.5281 300.5357 -190126.3278 -155386.0016 298.0440 -81.4508 -45.3858 561781.9510 2.6615 2.6952 LDB: ============= START OF LOAD BALANCING ============== 6036.34 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6036.34 LDB: =============== DONE WITH MIGRATION ================ 6036.34 LDB: ============= START OF LOAD BALANCING ============== 6036.6 LDB: Largest compute 5787 load 0.019729 is 16.6% of average load 0.119140 LDB: Average compute 0.001333 is 1.1% of average load 0.119140 LDB: TIME 6036.6 LOAD: AVG 0.11914 MAX 0.166552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.453 MB LDB: TIME 6036.61 LOAD: AVG 0.11914 MAX 0.166552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.66 MB LDB: TIME 6036.61 LOAD: AVG 0.11914 MAX 0.166552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.66 MB LDB: ============== END OF LOAD BALANCING =============== 6036.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6036.61 PRESSURE: 2317000 -111.301 70.8327 25.3832 70.8317 -146.06 -173.906 25.3822 -173.906 -26.6758 GPRESSURE: 2317000 -50.6679 169.689 22.4628 96.5935 -120.664 -172.162 -27.3702 -176.958 -13.5551 PRESSAVG: 2317000 12.3338 0.722199 20.2645 0.722195 24.8968 -0.699063 20.2645 -0.699081 -35.4845 GPRESSAVG: 2317000 12.1089 1.10345 20.471 0.644815 24.8347 -1.32112 19.965 -0.353915 -35.1289 TIMING: 2317000 CPU: 6034.88, 0.00257058/step Wall: 6034.88, 0.00257058/step, 5.48606 hours remaining, 212.199219 MB of memory in use. ENERGY: 2317000 625.1105 1763.6342 1738.9519 114.2477 -212219.0229 18160.9988 0.0000 0.0000 34472.1244 -155343.9553 298.9601 -189816.0797 -155249.0262 298.7753 -94.6789 -61.6291 562928.7187 0.5820 0.6049 PRESSURE: 2318000 -183.073 -122.656 -65.0945 -122.656 185.125 97.6224 -65.0929 97.6225 -170.811 GPRESSURE: 2318000 -144.56 -138.394 -136.953 -28.5973 228.677 6.4961 -40.0502 73.9631 -161.11 PRESSAVG: 2318000 22.0685 2.53988 26.2914 2.53994 -0.134036 11.7361 26.2914 11.7361 -15.6791 GPRESSAVG: 2318000 21.982 2.41675 26.3769 2.84193 -0.242444 12.2719 26.5297 11.4516 -15.7158 TIMING: 2318000 CPU: 6037.44, 0.00256339/step Wall: 6037.44, 0.00256339/step, 5.46999 hours remaining, 212.269531 MB of memory in use. ENERGY: 2318000 600.0891 1822.4801 1765.1261 98.1754 -212434.9266 18380.2551 0.0000 0.0000 34458.3759 -155310.4250 298.8409 -189768.8009 -155215.1574 299.3270 -56.2531 -25.6645 563924.7085 2.0851 2.0079 PRESSURE: 2319000 -217.573 24.8156 -27.6247 24.8151 -197.498 40.1626 -27.6251 40.1628 22.3267 GPRESSURE: 2319000 -153.785 -6.30441 -35.2437 90.9117 -182.357 3.09334 -33.9283 97.9769 29.5374 PRESSAVG: 2319000 -14.8067 10.9865 17.8782 10.9865 -5.34121 5.00948 17.8782 5.00949 11.4639 GPRESSAVG: 2319000 -14.9303 11.2018 17.9655 10.5509 -5.10844 4.79633 17.8741 5.35914 11.3634 TIMING: 2319000 CPU: 6040.01, 0.002564/step Wall: 6040.01, 0.002564/step, 5.47058 hours remaining, 212.269531 MB of memory in use. ENERGY: 2319000 605.3696 1793.0143 1741.5001 96.5040 -212199.5015 18116.0914 0.0000 0.0000 34505.3137 -155341.7084 299.2480 -189847.0220 -155250.9189 299.6618 -130.9148 -102.2017 561993.2789 -2.8947 -2.8918 PRESSURE: 2320000 87.9949 -89.7133 141.185 -89.7133 -15.3808 12.6847 141.184 12.6858 71.4074 GPRESSURE: 2320000 91.9964 -74.7662 205.011 -36.4779 56.1126 -27.7198 43.5701 131.838 90.6737 PRESSAVG: 2320000 14.8857 -30.7381 -2.36682 -30.7382 23.4711 -21.2183 -2.36686 -21.2183 -29.0362 GPRESSAVG: 2320000 14.5979 -30.925 -2.52073 -30.5768 23.4992 -21.4708 -2.28725 -21.3648 -28.6729 TIMING: 2320000 CPU: 6042.56, 0.00255772/step Wall: 6042.56, 0.00255772/step, 5.45647 hours remaining, 212.269531 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: 2320000 633.0135 1746.7722 1749.5763 103.9987 -212397.2902 18286.3531 0.0000 0.0000 34391.5734 -155486.0031 298.2616 -189877.5764 -155393.4411 299.6899 48.0072 79.5942 560940.9717 3.1069 3.1414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2320000 WRITING VELOCITIES TO RESTART FILE AT STEP 2320000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2320000 WRITING COORDINATES TO RESTART FILE AT STEP 2320000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 6046.67 LDB: ============== END OF LOAD BALANCING =============== 6046.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6046.67 LDB: ============= START OF LOAD BALANCING ============== 6046.93 LDB: Largest compute 5797 load 0.019563 is 16.4% of average load 0.119026 LDB: Average compute 0.001336 is 1.1% of average load 0.119026 LDB: TIME 6046.93 LOAD: AVG 0.119026 MAX 0.165281 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.719 MB LDB: TIME 6046.93 LOAD: AVG 0.119026 MAX 0.165281 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 6046.93 LOAD: AVG 0.119026 MAX 0.165281 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: ============== END OF LOAD BALANCING =============== 6046.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6046.94 PRESSURE: 2321000 -305.927 -40.7957 9.54369 -40.7961 211.996 61.6046 9.54335 61.607 -221.774 GPRESSURE: 2321000 -267.011 17.2845 30.0238 -78.3221 232.34 6.16991 -82.3268 102.222 -177.978 PRESSAVG: 2321000 5.69649 25.2806 -3.76013 25.2807 30.6347 11.6637 -3.76011 11.6637 -28.8094 GPRESSAVG: 2321000 5.89358 25.4916 -4.01485 25.3346 30.7478 11.7528 -3.75335 11.7667 -28.9975 TIMING: 2321000 CPU: 6045.21, 0.00264223/step Wall: 6045.21, 0.00264223/step, 5.63603 hours remaining, 212.777344 MB of memory in use. ENERGY: 2321000 603.3991 1758.3769 1737.2384 108.8523 -212167.0617 18152.2063 0.0000 0.0000 34476.5474 -155330.4413 298.9985 -189806.9887 -155233.5208 299.0964 -105.2347 -70.8826 563289.5007 2.5073 2.5480 PRESSURE: 2322000 25.1584 -196.541 14.8724 -196.539 63.4112 -53.7308 14.8722 -53.7319 -52.686 GPRESSURE: 2322000 25.4637 -272.183 -43.6289 -112.505 124.22 -122 52.0766 25.3197 -19.5583 PRESSAVG: 2322000 4.86142 -4.00047 8.59684 -4.00048 4.42537 -30.0913 8.5968 -30.0914 -10.0825 GPRESSAVG: 2322000 5.0547 -4.76277 8.6211 -3.92209 4.34397 -30.082 8.78234 -30.246 -10.3444 TIMING: 2322000 CPU: 6047.77, 0.00255914/step Wall: 6047.77, 0.00255914/step, 5.45808 hours remaining, 212.980469 MB of memory in use. ENERGY: 2322000 595.0653 1808.1483 1754.3668 96.5935 -212480.9911 18267.8484 0.0000 0.0000 34355.7661 -155603.2027 297.9510 -189958.9688 -155515.8296 298.5643 11.9612 43.3751 561765.0730 -0.2652 -0.3152 PRESSURE: 2323000 81.6453 -63.0586 67.2867 -63.0592 188.567 -91.2628 67.2869 -91.2614 371.909 GPRESSURE: 2323000 105.775 -4.91248 39.1052 21.2273 229.099 -202.784 38.4956 67.7208 408.509 PRESSAVG: 2323000 10.7544 -14.3014 4.83436 -14.3014 3.48419 9.83529 4.83439 9.83529 -3.12234 GPRESSAVG: 2323000 10.8114 -13.6463 4.82747 -14.4165 3.26996 9.7409 4.60214 9.85406 -2.72617 TIMING: 2323000 CPU: 6050.33, 0.00256849/step Wall: 6050.33, 0.00256849/step, 5.4773 hours remaining, 212.980469 MB of memory in use. ENERGY: 2323000 598.4914 1732.9471 1773.2422 114.2476 -212237.1707 18445.9865 0.0000 0.0000 34169.6614 -155402.5945 296.3370 -189572.2559 -155308.3530 298.7468 214.0402 247.7943 561256.8353 3.7054 3.7851 PRESSURE: 2324000 -135.102 13.1828 -223.347 13.1824 87.697 -66.6042 -223.345 -66.6039 200.886 GPRESSURE: 2324000 -63.859 65.3986 -273.595 -49.5154 121.494 -23.3475 -111.584 -79.9412 195.39 PRESSAVG: 2324000 -8.84536 -0.276744 -38.1788 -0.276767 14.7211 -3.34929 -38.1788 -3.34922 7.01507 GPRESSAVG: 2324000 -8.76666 -0.590448 -38.2589 -0.372862 14.9432 -3.44036 -37.775 -3.36036 6.64569 TIMING: 2324000 CPU: 6052.89, 0.00255809/step Wall: 6052.89, 0.00255809/step, 5.45442 hours remaining, 212.980469 MB of memory in use. ENERGY: 2324000 648.5993 1790.8393 1758.8489 97.9590 -212531.8421 18408.3378 0.0000 0.0000 34292.6659 -155534.5920 297.4038 -189827.2579 -155439.3356 298.7512 51.1603 84.3417 560800.8607 4.2969 4.2741 LDB: ============= START OF LOAD BALANCING ============== 6056.93 LDB: ============== END OF LOAD BALANCING =============== 6056.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6056.93 LDB: ============= START OF LOAD BALANCING ============== 6057.19 LDB: Largest compute 5786 load 0.019971 is 16.8% of average load 0.119088 LDB: Average compute 0.001338 is 1.1% of average load 0.119088 LDB: TIME 6057.19 LOAD: AVG 0.119088 MAX 0.163647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.773 MB LDB: TIME 6057.19 LOAD: AVG 0.119088 MAX 0.163647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.977 MB LDB: TIME 6057.19 LOAD: AVG 0.119088 MAX 0.163647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.977 MB LDB: ============== END OF LOAD BALANCING =============== 6057.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6057.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2325000 WRITING COORDINATES TO RESTART FILE AT STEP 2325000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2325000 -145.596 -24.1608 -73.3464 -24.1612 209.078 -137.435 -73.3466 -137.435 -74.3837 GPRESSURE: 2325000 -112.204 -30.6085 -85.3028 -17.275 164.134 -125.573 -1.04225 -109.584 28.7287 PRESSAVG: 2325000 -41.3105 -7.25796 -11.4074 -7.25799 12.8124 -26.0321 -11.4074 -26.0321 39.0662 GPRESSAVG: 2325000 -41.3781 -7.048 -11.3969 -7.16183 12.6612 -25.8291 -11.7447 -26.1234 39.387 TIMING: 2325000 CPU: 6055.5, 0.00260695/step Wall: 6055.5, 0.00260695/step, 5.55788 hours remaining, 211.109375 MB of memory in use. ENERGY: 2325000 578.1926 1881.4730 1738.6982 100.0761 -212350.0843 18241.7651 0.0000 0.0000 34486.4330 -155323.4463 299.0842 -189809.8793 -155225.2647 298.4999 -3.6340 26.8863 561938.2436 3.5227 3.5567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2325000 WRITING VELOCITIES TO RESTART FILE AT STEP 2325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2326000 -98.5944 6.06679 -147.26 6.06772 -34.853 44.5358 -147.26 44.5341 157.602 GPRESSURE: 2326000 -60.033 74.9764 -161.021 -20.9527 14.3278 -66.9227 -96.2739 40.7213 178.369 PRESSAVG: 2326000 -12.4032 9.52229 1.30491 9.52231 -17.4235 -3.61061 1.3049 -3.61063 30.217 GPRESSAVG: 2326000 -12.5303 9.4705 1.31127 9.5518 -17.2808 -3.80353 1.44505 -3.41607 30.2875 TIMING: 2326000 CPU: 6058.07, 0.00256805/step Wall: 6058.07, 0.00256805/step, 5.47422 hours remaining, 211.109375 MB of memory in use. ENERGY: 2326000 602.8165 1743.3721 1765.0179 104.8704 -212290.5466 18171.8185 0.0000 0.0000 34446.6680 -155455.9832 298.7394 -189902.6512 -155356.4574 299.3107 8.0515 44.2214 559637.0858 0.1301 0.1588 PRESSURE: 2327000 -79.467 2.3984 53.37 2.39655 -117.002 -47.9687 53.37 -47.9686 -106.301 GPRESSURE: 2327000 -33.4337 -77.2245 111.758 25.0042 -93.3229 -72.3249 -83.0582 -29.063 -81.0037 PRESSAVG: 2327000 -20.5757 -8.55388 3.06579 -8.55388 11.7346 -13.3262 3.06583 -13.3263 3.88389 GPRESSAVG: 2327000 -20.2486 -8.31946 3.2105 -8.9962 11.4889 -13.1094 3.07793 -13.6473 3.89224 TIMING: 2327000 CPU: 6060.64, 0.00256973/step Wall: 6060.64, 0.00256973/step, 5.4771 hours remaining, 211.109375 MB of memory in use. ENERGY: 2327000 575.0723 1836.5560 1758.3130 92.9907 -212604.3541 18119.4937 0.0000 0.0000 34080.7500 -156141.1786 295.5659 -190221.9285 -156053.8411 297.7941 -100.9232 -69.2534 561985.3919 -1.6524 -1.6225 PRESSURE: 2328000 -60.3178 19.4565 44.8007 19.4572 -99.4171 32.5863 44.8004 32.5859 157.664 GPRESSURE: 2328000 -47.2689 26.4977 47.5357 28.9012 -40.6393 33.644 26.2057 -76.2827 180.173 PRESSAVG: 2328000 24.0213 -14.4988 -9.15746 -14.4988 -5.06486 -2.15779 -9.15748 -2.15776 -8.02233 GPRESSAVG: 2328000 23.8986 -14.6059 -9.12787 -14.0187 -4.69495 -2.14849 -9.15167 -1.95637 -7.936 TIMING: 2328000 CPU: 6063.19, 0.00255612/step Wall: 6063.19, 0.00255612/step, 5.44738 hours remaining, 211.109375 MB of memory in use. ENERGY: 2328000 594.8851 1812.8945 1767.7039 113.1579 -213088.4709 18484.0549 0.0000 0.0000 34325.0430 -155990.7317 297.6846 -190315.7746 -155896.0423 296.7452 -0.6904 30.7548 561585.7917 3.6447 3.7559 LDB: ============= START OF LOAD BALANCING ============== 6067.23 LDB: ============== END OF LOAD BALANCING =============== 6067.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6067.23 LDB: ============= START OF LOAD BALANCING ============== 6067.49 LDB: Largest compute 5786 load 0.020665 is 17.4% of average load 0.119104 LDB: Average compute 0.001340 is 1.1% of average load 0.119104 LDB: TIME 6067.49 LOAD: AVG 0.119104 MAX 0.163534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.934 MB LDB: TIME 6067.49 LOAD: AVG 0.119104 MAX 0.163534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.934 MB LDB: TIME 6067.49 LOAD: AVG 0.119104 MAX 0.163534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.934 MB LDB: ============== END OF LOAD BALANCING =============== 6067.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6067.5 PRESSURE: 2329000 147.496 70.2558 -68.7258 70.2556 -44.5061 -19.3402 -68.7272 -19.3404 30.9744 GPRESSURE: 2329000 166.305 87.4179 -34.8212 -34.7341 -7.79043 -6.30549 -122.819 -59.9021 77.6135 PRESSAVG: 2329000 27.7588 15.8993 29.0112 15.8993 -27.2292 -26.0867 29.0111 -26.0866 17.6332 GPRESSAVG: 2329000 28.1092 16.2087 28.7949 15.5642 -27.5758 -26.0247 29.2696 -26.2415 17.6252 TIMING: 2329000 CPU: 6065.76, 0.00256976/step Wall: 6065.76, 0.00256976/step, 5.47574 hours remaining, 210.722656 MB of memory in use. ENERGY: 2329000 607.5960 1824.5493 1749.2542 100.9386 -212628.0236 18349.8249 0.0000 0.0000 34414.9273 -155580.9332 298.4641 -189995.8605 -155480.0980 297.7526 44.6549 78.7092 561219.1001 6.0543 6.0529 PRESSURE: 2330000 182.946 175.693 -117.224 175.692 -27.2979 -186.767 -117.224 -186.765 34.729 GPRESSURE: 2330000 215.964 204.367 -85.0339 150.055 -4.08819 -153.11 -191.693 -146.273 73.9413 PRESSAVG: 2330000 50.6339 -10.7101 8.27077 -10.7101 -15.3866 16.0235 8.27077 16.0234 -13.5091 GPRESSAVG: 2330000 50.4656 -11.0626 8.09894 -10.5788 -15.1995 15.7042 8.35203 16.3934 -13.6758 TIMING: 2330000 CPU: 6068.32, 0.00255722/step Wall: 6068.32, 0.00255722/step, 5.4483 hours remaining, 210.722656 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: 2330000 603.6960 1785.9682 1756.8285 119.4083 -213033.9964 18597.2984 0.0000 0.0000 34465.7109 -155705.0860 298.9045 -190170.7969 -155612.2524 298.6980 63.4589 95.2724 561611.8016 7.2461 7.1968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2330000 WRITING COORDINATES TO DCD FILE MD.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 124.43 -176.934 -31.3973 -176.933 143.432 91.8761 -31.3957 91.8776 177.74 GPRESSURE: 2331000 167.372 -138.182 68.9274 -121.002 190.988 25.8062 -90.6181 136.337 180.649 PRESSAVG: 2331000 9.4433 -18.5063 -45.1658 -18.5062 37.0951 1.97423 -45.1658 1.97418 -35.8834 GPRESSAVG: 2331000 9.58257 -18.1319 -45.2263 -17.9631 36.9479 2.34855 -45.4908 1.58861 -35.9124 TIMING: 2331000 CPU: 6070.9, 0.00258049/step Wall: 6070.9, 0.00258049/step, 5.49716 hours remaining, 210.722656 MB of memory in use. ENERGY: 2331000 587.1588 1767.3493 1767.3775 102.3224 -212825.8674 18441.2696 0.0000 0.0000 34257.1245 -155903.2654 297.0955 -190160.3899 -155810.6305 297.4151 148.5339 179.6696 560333.2970 3.5517 3.5394 PRESSURE: 2332000 86.3149 104.095 -188.756 104.095 112.795 -30.3012 -188.756 -30.2996 21.289 GPRESSURE: 2332000 138.644 57.2807 -132.908 60.3416 150.094 -71.59 -189.12 -8.48558 20.4887 PRESSAVG: 2332000 18.4531 -24.2903 -22.2393 -24.2903 -23.5141 10.0232 -22.2393 10.0232 16.0771 GPRESSAVG: 2332000 18.4143 -24.3563 -21.7658 -24.6283 -23.6331 9.99474 -22.0408 9.98701 16.3412 TIMING: 2332000 CPU: 6073.46, 0.00256319/step Wall: 6073.46, 0.00256319/step, 5.4596 hours remaining, 210.722656 MB of memory in use. ENERGY: 2332000 620.5081 1744.5523 1776.9530 107.9056 -212817.2205 18486.6582 0.0000 0.0000 34514.6317 -155566.0115 299.3288 -190080.6432 -155469.0221 298.0135 73.4662 103.0755 560434.0781 3.6720 3.7075 LDB: ============= START OF LOAD BALANCING ============== 6077.5 LDB: ============== END OF LOAD BALANCING =============== 6077.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6077.5 LDB: ============= START OF LOAD BALANCING ============== 6077.75 LDB: Largest compute 5786 load 0.022182 is 18.6% of average load 0.119061 LDB: Average compute 0.001337 is 1.1% of average load 0.119061 LDB: TIME 6077.76 LOAD: AVG 0.119061 MAX 0.162854 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.492 MB LDB: TIME 6077.76 LOAD: AVG 0.119061 MAX 0.162854 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: TIME 6077.76 LOAD: AVG 0.119061 MAX 0.162854 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6077.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6077.77 PRESSURE: 2333000 -199.207 6.51742 87.8432 6.51791 -24.6707 17.9057 87.8445 17.9063 -123.481 GPRESSURE: 2333000 -175.939 -6.55074 66.0717 13.5182 34.5643 12.3126 98.9757 -59.5072 -100.358 PRESSAVG: 2333000 32.3313 28.867 -26.3655 28.867 -41.4826 -9.81665 -26.3655 -9.81666 25.2872 GPRESSAVG: 2333000 32.6983 28.7188 -26.1238 29.2363 -41.3085 -9.71968 -26.2683 -9.87098 25.0438 TIMING: 2333000 CPU: 6076.03, 0.00256905/step Wall: 6076.03, 0.00256905/step, 5.47136 hours remaining, 211.492188 MB of memory in use. ENERGY: 2333000 573.9942 1771.4753 1776.9584 103.8775 -211792.9515 18059.7596 0.0000 0.0000 34304.5097 -155202.3769 297.5065 -189506.8865 -155107.6425 298.8267 -115.7862 -80.5778 563116.6140 5.3786 5.4779 PRESSURE: 2334000 -55.5041 97.0404 40.4899 97.0407 -206.581 141.593 40.4901 141.593 -263.473 GPRESSURE: 2334000 -79.8227 48.0341 -17.8227 55.8615 -127.294 175.283 56.2307 43.5379 -215.593 PRESSAVG: 2334000 -5.29166 -3.43556 -15.7104 -3.43558 19.7083 17.2926 -15.7105 17.2926 -6.72236 GPRESSAVG: 2334000 -5.64145 -3.41526 -16.3625 -3.51779 19.9678 17.4073 -15.4846 17.229 -6.46821 TIMING: 2334000 CPU: 6078.59, 0.00255331/step Wall: 6078.59, 0.00255331/step, 5.43714 hours remaining, 211.691406 MB of memory in use. ENERGY: 2334000 597.5668 1734.0127 1748.4038 100.9380 -211924.5949 18058.8673 0.0000 0.0000 34364.3565 -155320.4498 298.0255 -189684.8063 -155225.6977 299.3641 -175.1860 -140.9033 563942.1810 2.5648 2.6194 PRESSURE: 2335000 9.60094 46.7624 -55.0302 46.7625 -171.726 62.9965 -55.0301 62.9966 -89.1451 GPRESSURE: 2335000 87.6321 -3.96142 -24.2516 18.9738 -128.464 -25.9024 -105.047 139.526 -114.321 PRESSAVG: 2335000 36.7398 14.5646 9.46261 14.5646 -17.9239 -20.744 9.46263 -20.744 -13.2655 GPRESSAVG: 2335000 36.9733 14.2695 9.9938 14.4219 -17.9175 -21.1883 9.57232 -20.3484 -13.316 TIMING: 2335000 CPU: 6081.14, 0.00255408/step Wall: 6081.14, 0.00255408/step, 5.43807 hours remaining, 211.691406 MB of memory in use. ENERGY: 2335000 591.2522 1803.5041 1716.4556 86.1982 -212227.5401 18052.8688 0.0000 0.0000 34309.4117 -155667.8495 297.5490 -189977.2612 -155578.8887 299.4503 -83.7567 -51.7175 561909.9812 1.8501 1.9132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2335000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2335000 WRITING COORDINATES TO RESTART FILE AT STEP 2335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2336000 -52.0102 -54.6467 -45.3935 -54.6468 -49.2448 -134.695 -45.3938 -134.695 -131.472 GPRESSURE: 2336000 66.5629 -116.516 -34.2714 12.6145 -100.765 -77.3651 -7.81629 -108.944 -90.0576 PRESSAVG: 2336000 -5.83598 12.3461 -2.42276 12.346 34.9561 -11.6547 -2.42277 -11.6547 -13.0253 GPRESSAVG: 2336000 -5.84573 12.995 -2.74737 12.5019 35.1553 -11.5265 -2.60381 -11.594 -13.0717 TIMING: 2336000 CPU: 6084.21, 0.00307277/step Wall: 6084.21, 0.00307277/step, 6.5416 hours remaining, 211.691406 MB of memory in use. ENERGY: 2336000 601.7150 1759.8737 1744.7233 103.3489 -212509.6603 18414.1066 0.0000 0.0000 34667.7937 -155218.0990 300.6571 -189885.8928 -155129.5852 298.8113 -77.5758 -41.4198 562656.4501 5.3650 5.4126 LDB: ============= START OF LOAD BALANCING ============== 6088.25 LDB: ============== END OF LOAD BALANCING =============== 6088.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6088.25 LDB: ============= START OF LOAD BALANCING ============== 6088.5 LDB: Largest compute 5786 load 0.022662 is 19.0% of average load 0.119154 LDB: Average compute 0.001336 is 1.1% of average load 0.119154 LDB: TIME 6088.51 LOAD: AVG 0.119154 MAX 0.161674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.074 MB LDB: TIME 6088.51 LOAD: AVG 0.119154 MAX 0.161674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.074 MB LDB: TIME 6088.51 LOAD: AVG 0.119154 MAX 0.161674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6088.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6088.51 PRESSURE: 2337000 316.923 16.6959 -24.9543 16.6958 33.7368 -20.0608 -24.9548 -20.0604 -89.1717 GPRESSURE: 2337000 390.419 38.9212 73.8005 33.4521 62.009 -25.5013 -79.5048 1.16247 -84.4666 PRESSAVG: 2337000 21.3641 9.12017 24.5775 9.12018 5.03608 -10.8989 24.5774 -10.899 -34.3695 GPRESSAVG: 2337000 21.6886 8.52744 24.655 9.12961 4.95718 -10.9463 24.5091 -11.075 -34.3989 TIMING: 2337000 CPU: 6086.78, 0.00257147/step Wall: 6086.78, 0.00257147/step, 5.47366 hours remaining, 210.722656 MB of memory in use. ENERGY: 2337000 626.8714 1796.3542 1728.6863 105.5420 -212394.3061 18311.6400 0.0000 0.0000 34371.3597 -155453.8525 298.0863 -189825.2122 -155372.6455 299.0009 87.1628 122.6539 561490.5915 -2.6565 -2.5843 PRESSURE: 2338000 53.1204 -23.2776 2.08024 -23.2768 154.035 191.357 2.08102 191.358 133.6 GPRESSURE: 2338000 59.3299 -72.5867 -77.7061 -13.2277 192.892 208.554 -91.6113 200.167 184.745 PRESSAVG: 2338000 4.19872 -1.82494 2.4563 -1.82489 -5.58121 -12.9291 2.45631 -12.9291 8.6914 GPRESSAVG: 2338000 4.11976 -1.74836 2.11992 -1.75354 -5.60728 -12.6732 2.28951 -12.7391 8.70001 TIMING: 2338000 CPU: 6089.35, 0.00256261/step Wall: 6089.35, 0.00256261/step, 5.45409 hours remaining, 210.722656 MB of memory in use. ENERGY: 2338000 605.4640 1820.7871 1757.7011 115.6293 -212895.1466 18557.1064 0.0000 0.0000 34442.6435 -155595.8152 298.7045 -190038.4587 -155507.2037 298.7743 113.5852 145.6555 560422.9467 2.4363 2.4042 PRESSURE: 2339000 -162.807 -1.52466 24.8484 -1.52278 -13.5669 -37.6906 24.8483 -37.6898 -252.484 GPRESSURE: 2339000 -100.167 3.40962 60.6478 -104.238 -15.2933 -130.788 -35.0017 13.8615 -218.855 PRESSAVG: 2339000 32.6364 2.57256 -27.9724 2.57253 -37.8323 -5.66849 -27.9724 -5.66845 -9.65284 GPRESSAVG: 2339000 32.5838 2.9556 -27.4367 2.20366 -37.708 -5.98526 -28.0135 -6.05409 -9.6541 TIMING: 2339000 CPU: 6091.9, 0.00255531/step Wall: 6091.9, 0.00255531/step, 5.43784 hours remaining, 210.722656 MB of memory in use. ENERGY: 2339000 598.7513 1781.8754 1747.5678 97.8725 -212391.7109 18111.6950 0.0000 0.0000 34430.3516 -155623.5973 298.5979 -190053.9489 -155532.2102 298.7161 -142.9527 -111.4383 562863.2604 -4.9496 -4.9261 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2340000 WRITING COORDINATES TO RESTART FILE AT STEP 2340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2340000 -20.0297 18.4941 -37.871 18.4948 -136.631 22.3921 -37.8717 22.3913 -89.9846 GPRESSURE: 2340000 -52.613 3.57938 -80.9515 73.0718 -77.7966 -43.1797 -27.4642 118.823 -20.7218 PRESSAVG: 2340000 -9.19851 11.7456 -1.6127 11.7456 -19.452 -15.3576 -1.61271 -15.3576 19.8169 GPRESSAVG: 2340000 -8.88557 11.5543 -1.95985 12.2446 -19.6346 -14.912 -1.97243 -15.4796 19.7254 TIMING: 2340000 CPU: 6094.55, 0.0026446/step Wall: 6094.55, 0.0026446/step, 5.62713 hours remaining, 210.722656 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: 2340000 613.9487 1779.8065 1739.7018 112.4171 -212149.4467 18027.0313 0.0000 0.0000 34448.3870 -155428.1544 298.7543 -189876.5414 -155338.9988 299.2436 -82.2150 -50.3771 561725.2975 -2.9445 -2.9316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2340000 LDB: ============= START OF LOAD BALANCING ============== 6098.6 LDB: ============== END OF LOAD BALANCING =============== 6098.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6098.61 LDB: ============= START OF LOAD BALANCING ============== 6098.86 LDB: Largest compute 5786 load 0.021800 is 18.3% of average load 0.119044 LDB: Average compute 0.001340 is 1.1% of average load 0.119044 LDB: TIME 6098.87 LOAD: AVG 0.119044 MAX 0.162204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.266 MB LDB: TIME 6098.87 LOAD: AVG 0.119044 MAX 0.162204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.465 MB LDB: TIME 6098.87 LOAD: AVG 0.119044 MAX 0.162204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.465 MB LDB: ============== END OF LOAD BALANCING =============== 6098.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6098.87 PRESSURE: 2341000 -42.9794 -254.491 23.3175 -254.489 116.294 -11.5291 23.3181 -11.5285 -143.27 GPRESSURE: 2341000 0.602425 -296.06 102.139 -201.972 145.263 -47.2378 13.6657 -56.99 -113.74 PRESSAVG: 2341000 21.4127 -27.7152 -18.7943 -27.7152 -19.195 10.8053 -18.7943 10.8054 -9.80516 GPRESSAVG: 2341000 21.1123 -27.4695 -18.6419 -28.2423 -19.2642 10.5473 -18.2622 10.9319 -9.80185 TIMING: 2341000 CPU: 6097.15, 0.00259887/step Wall: 6097.15, 0.00259887/step, 5.52909 hours remaining, 211.613281 MB of memory in use. ENERGY: 2341000 647.9776 1797.5675 1740.7505 108.0880 -212209.3361 18310.5608 0.0000 0.0000 34497.0955 -155107.2962 299.1767 -189604.3917 -155008.4325 299.4251 -23.3187 10.7083 561079.0236 -2.5292 -2.6513 PRESSURE: 2342000 325.974 -61.9503 -85.0399 -61.9503 237.747 375.495 -85.0409 375.497 215.921 GPRESSURE: 2342000 394.751 -37.5602 -35.1789 -56.6514 259.574 459.341 -83.2778 385.738 213.907 PRESSAVG: 2342000 31.8472 32.3963 -5.26235 32.3963 -6.51811 7.2341 -5.2623 7.23406 -22.8505 GPRESSAVG: 2342000 31.7979 32.3337 -5.39136 32.5026 -6.50091 7.37528 -5.48277 7.41566 -22.818 TIMING: 2342000 CPU: 6099.7, 0.00255642/step Wall: 6099.7, 0.00255642/step, 5.43808 hours remaining, 211.613281 MB of memory in use. ENERGY: 2342000 635.3503 1751.2702 1750.3971 101.7369 -213179.5866 18701.3950 0.0000 0.0000 34591.9311 -155647.5061 299.9992 -190239.4372 -155556.9573 298.9872 259.8809 289.4108 561007.8939 0.8262 0.8263 PRESSURE: 2343000 -213.209 9.3652 -105.084 9.36477 144.359 -49.0031 -105.084 -49.0013 55.3079 GPRESSURE: 2343000 -144.619 -15.5754 -141.721 -14.2642 141.445 -30.516 -60.5973 -60.1646 84.0214 PRESSAVG: 2343000 -11.6069 12.5043 -28.8733 12.5043 11.004 24.2486 -28.8733 24.2485 3.75326 GPRESSAVG: 2343000 -11.6786 12.5927 -28.8038 12.4613 10.9481 23.8155 -28.7391 24.0899 3.86352 TIMING: 2343000 CPU: 6102.26, 0.00255623/step Wall: 6102.26, 0.00255623/step, 5.43696 hours remaining, 211.613281 MB of memory in use. ENERGY: 2343000 619.1162 1825.0645 1729.2507 98.2730 -212834.5519 18436.5409 0.0000 0.0000 34508.1117 -155618.1949 299.2722 -190126.3066 -155524.5829 298.5046 -4.5140 26.9494 562790.6461 1.0501 1.0443 PRESSURE: 2344000 -248.765 150.797 2.2595 150.797 -121.413 -179.458 2.26052 -179.458 -188.491 GPRESSURE: 2344000 -188.287 97.7719 -102.214 191.402 -78.0985 -199.112 11.1069 -131.04 -181.522 PRESSAVG: 2344000 4.57256 15.2206 9.86849 15.2206 -18.3661 -5.40645 9.8685 -5.40648 10.7889 GPRESSAVG: 2344000 4.5427 15.092 9.39672 15.7399 -18.3485 -4.96254 9.88746 -5.33776 10.6508 TIMING: 2344000 CPU: 6104.81, 0.00255162/step Wall: 6104.81, 0.00255162/step, 5.42644 hours remaining, 211.613281 MB of memory in use. ENERGY: 2344000 594.3148 1835.5847 1740.3359 100.7703 -212353.1282 18013.2244 0.0000 0.0000 34377.4028 -155691.4953 298.1387 -190068.8981 -155590.5879 298.4695 -186.2229 -149.3024 562563.3429 -1.0015 -1.0517 LDB: ============= START OF LOAD BALANCING ============== 6108.85 LDB: ============== END OF LOAD BALANCING =============== 6108.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6108.85 LDB: ============= START OF LOAD BALANCING ============== 6109.1 LDB: Largest compute 5786 load 0.022710 is 19.1% of average load 0.119049 LDB: Average compute 0.001340 is 1.1% of average load 0.119049 LDB: TIME 6109.11 LOAD: AVG 0.119049 MAX 0.162474 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.922 MB LDB: TIME 6109.11 LOAD: AVG 0.119049 MAX 0.162474 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: TIME 6109.11 LOAD: AVG 0.119049 MAX 0.162474 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6109.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6109.12 PRESSURE: 2345000 40.5763 -109.486 20.7806 -109.487 -400.165 69.0666 20.7798 69.0664 55.7377 GPRESSURE: 2345000 85.052 -68.0929 15.3133 -14.7392 -335.783 188.602 27.4814 -7.00784 22.229 PRESSAVG: 2345000 32.562 9.42297 2.02888 9.42293 -2.1918 30.9176 2.02887 30.9176 -10.9031 GPRESSAVG: 2345000 32.4908 9.54627 2.16234 9.09452 -2.25632 30.9683 1.96536 31.1668 -10.866 TIMING: 2345000 CPU: 6107.38, 0.00257322/step Wall: 6107.38, 0.00257322/step, 5.47166 hours remaining, 211.980469 MB of memory in use. ENERGY: 2345000 584.0663 1771.4064 1713.7557 109.3377 -212100.3886 17859.9283 0.0000 0.0000 34549.5279 -155512.3663 299.6314 -190061.8943 -155418.7018 298.1129 -101.2837 -76.1673 560956.8855 6.4890 6.4562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2345000 WRITING COORDINATES TO DCD FILE MD.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 213.272 -72.8657 175.709 -72.8665 -16.7429 -171.376 175.71 -171.375 -416.961 GPRESSURE: 2346000 208.804 19.3675 187.717 -135.156 -10.0175 -161.928 27.7193 -179.727 -323.75 PRESSAVG: 2346000 31.8493 -4.7724 6.78466 -4.7724 -10.3591 -6.2285 6.78466 -6.22852 -14.2137 GPRESSAVG: 2346000 31.7659 -4.82629 7.06242 -4.73644 -10.451 -6.53934 6.61365 -6.22657 -14.2698 TIMING: 2346000 CPU: 6109.96, 0.00257731/step Wall: 6109.96, 0.00257731/step, 5.47965 hours remaining, 212.183594 MB of memory in use. ENERGY: 2346000 598.9625 1828.2218 1735.8206 107.5309 -212577.2470 18416.2054 0.0000 0.0000 34485.8778 -155404.6280 299.0794 -189890.5059 -155309.9256 299.1436 -73.4773 -41.6545 561867.9665 2.4255 2.3484 PRESSURE: 2347000 -92.0145 -25.5562 -42.6345 -25.5564 -67.6042 56.7889 -42.6362 56.7898 -341.437 GPRESSURE: 2347000 -61.8298 91.0411 83.8673 -183.14 -30.4641 36.7752 -70.2311 106.826 -310.422 PRESSAVG: 2347000 -1.76363 2.48582 -9.20317 2.48583 12.2642 -12.1046 -9.20315 -12.1045 3.66704 GPRESSAVG: 2347000 -1.76429 2.8595 -9.35201 2.19243 12.3786 -12.0062 -8.78675 -12.0923 3.71792 TIMING: 2347000 CPU: 6112.52, 0.00256362/step Wall: 6112.52, 0.00256362/step, 5.44983 hours remaining, 212.183594 MB of memory in use. ENERGY: 2347000 595.0164 1771.2931 1722.6918 91.6632 -212464.4445 18082.3270 0.0000 0.0000 34299.0411 -155902.4120 297.4591 -190201.4531 -155809.0746 298.3119 -167.0186 -134.2387 560391.4107 4.7225 4.7774 PRESSURE: 2348000 48.6156 -15.9683 4.61718 -15.969 46.7463 -43.0194 4.61664 -43.0196 216.408 GPRESSURE: 2348000 58.6933 -40.0695 16.8359 -30.0614 86.4594 -14.7584 0.858638 -66.746 262.357 PRESSAVG: 2348000 -1.84013 21.9118 -36.9033 21.9118 -4.81493 -53.7263 -36.9033 -53.7263 10.7874 GPRESSAVG: 2348000 -1.92719 21.3312 -36.854 22.299 -4.8929 -53.5632 -37.0225 -53.5806 10.7687 TIMING: 2348000 CPU: 6115.09, 0.00256372/step Wall: 6115.09, 0.00256372/step, 5.44932 hours remaining, 212.183594 MB of memory in use. ENERGY: 2348000 609.6536 1780.6746 1747.1452 114.4033 -212971.0406 18485.8053 0.0000 0.0000 34569.8593 -155663.4994 299.8077 -190233.3587 -155570.6596 298.2503 103.9233 135.8366 559185.3800 1.3774 1.3162 LDB: ============= START OF LOAD BALANCING ============== 6119.12 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6119.12 LDB: =============== DONE WITH MIGRATION ================ 6119.12 LDB: ============= START OF LOAD BALANCING ============== 6119.38 LDB: Largest compute 5786 load 0.021767 is 18.3% of average load 0.119056 LDB: Average compute 0.001342 is 1.1% of average load 0.119056 LDB: TIME 6119.38 LOAD: AVG 0.119056 MAX 0.16117 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 6119.38 LOAD: AVG 0.119056 MAX 0.16117 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: TIME 6119.38 LOAD: AVG 0.119056 MAX 0.16117 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6119.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6119.39 PRESSURE: 2349000 -105.377 12.9211 60.8031 12.9207 -135.194 17.3309 60.8029 17.3311 -28.4903 GPRESSURE: 2349000 -41.3449 62.7725 110.69 -23.563 -79.4629 -49.9873 56.5771 20.7315 -43.6376 PRESSAVG: 2349000 -6.28422 -12.8346 0.266472 -12.8346 -40.8925 15.2394 0.266484 15.2395 46.7653 GPRESSAVG: 2349000 -6.21733 -12.5123 0.518368 -12.7309 -40.8007 14.657 -0.448806 15.3403 46.5207 TIMING: 2349000 CPU: 6117.66, 0.00256676/step Wall: 6117.66, 0.00256676/step, 5.45509 hours remaining, 211.402344 MB of memory in use. ENERGY: 2349000 643.4398 1779.4047 1737.1834 108.1792 -212631.7326 18235.5834 0.0000 0.0000 34341.5070 -155786.4351 297.8274 -190127.9421 -155693.2873 298.6949 -89.6872 -54.8151 560618.9365 -0.1371 -0.1658 PRESSURE: 2350000 40.0951 16.365 67.1268 16.3654 20.0902 20.1292 67.1276 20.129 26.3957 GPRESSURE: 2350000 93.3291 121.051 207.3 -98.1947 3.40402 75.5756 -15.8084 27.2759 79.9135 PRESSAVG: 2350000 11.3955 -0.0565953 -14.7405 -0.0565606 15.7803 16.5343 -14.7405 16.5344 -2.10486 GPRESSAVG: 2350000 11.0987 0.428684 -14.7572 -0.499647 15.527 16.4964 -14.462 16.4456 -1.79372 TIMING: 2350000 CPU: 6120.2, 0.00254809/step Wall: 6120.2, 0.00254809/step, 5.41469 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: 2350000 612.4149 1815.0383 1721.2673 90.1840 -212643.9866 18232.4932 0.0000 0.0000 34400.3976 -155772.1913 298.3381 -190172.5889 -155674.2092 298.5253 28.8604 58.8822 559650.9086 8.3570 8.2773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2350000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2350000 WRITING COORDINATES TO RESTART FILE AT STEP 2350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2351000 99.9454 -79.2414 -0.757468 -79.2413 -159.133 -56.8964 -0.757047 -56.8975 78.8549 GPRESSURE: 2351000 141.587 -110.001 31.5501 -71.9508 -110.688 -88.1407 29.269 -38.923 84.2766 PRESSAVG: 2351000 17.4738 -23.3298 12.8808 -23.3299 -31.0479 4.54364 12.8808 4.54364 13.1574 GPRESSAVG: 2351000 17.3668 -23.5831 12.7108 -22.8345 -30.703 5.0435 12.8495 4.08178 13.032 TIMING: 2351000 CPU: 6122.97, 0.00276781/step Wall: 6122.97, 0.00276781/step, 5.88082 hours remaining, 211.402344 MB of memory in use. ENERGY: 2351000 578.5750 1755.3239 1727.0954 94.1641 -212508.8524 18469.0007 0.0000 0.0000 34300.8054 -155583.8880 297.4744 -189884.6934 -155493.6003 298.3676 6.5557 38.3917 562951.0811 -0.1389 -0.1014 PRESSURE: 2352000 -296.208 -38.7565 -101.152 -38.7571 -344.063 -1.83106 -101.151 -1.83124 132.426 GPRESSURE: 2352000 -248.102 -14.1423 -93.7652 -50.2098 -335.629 -17.3791 -150.375 66.5471 176.216 PRESSAVG: 2352000 -54.2275 7.96053 -21.2687 7.96052 25.0738 21.6922 -21.2687 21.6921 23.3793 GPRESSAVG: 2352000 -54.263 7.82551 -21.2278 8.29594 24.921 21.0996 -21.1809 21.9222 23.4486 TIMING: 2352000 CPU: 6125.53, 0.00255542/step Wall: 6125.53, 0.00255542/step, 5.42885 hours remaining, 211.402344 MB of memory in use. ENERGY: 2352000 574.6143 1779.3991 1755.4184 105.2499 -212142.9820 18072.5495 0.0000 0.0000 34398.8937 -155456.8570 298.3250 -189855.7508 -155363.1671 299.0035 -169.2816 -135.8383 563009.5072 -1.9248 -1.9645 LDB: ============= START OF LOAD BALANCING ============== 6129.56 LDB: ============== END OF LOAD BALANCING =============== 6129.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6129.56 LDB: ============= START OF LOAD BALANCING ============== 6129.82 LDB: Largest compute 5786 load 0.023578 is 19.8% of average load 0.119086 LDB: Average compute 0.001340 is 1.1% of average load 0.119086 LDB: TIME 6129.82 LOAD: AVG 0.119086 MAX 0.162834 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.727 MB LDB: TIME 6129.82 LOAD: AVG 0.119086 MAX 0.162834 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.727 MB LDB: TIME 6129.82 LOAD: AVG 0.119086 MAX 0.162834 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.727 MB LDB: ============== END OF LOAD BALANCING =============== 6129.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6129.83 PRESSURE: 2353000 60.6949 93.0198 23.898 93.0205 143.308 142.664 23.8979 142.663 169.035 GPRESSURE: 2353000 128.287 14.8641 -55.3657 171.217 126.068 182.062 112.302 29.4003 205.007 PRESSAVG: 2353000 2.85447 -21.5686 -8.8577 -21.5686 7.86869 -11.2332 -8.8577 -11.2333 7.5982 GPRESSAVG: 2353000 3.13204 -21.821 -8.98236 -21.7696 7.65852 -11.2195 -8.54171 -11.008 7.34442 TIMING: 2353000 CPU: 6128.1, 0.00257245/step Wall: 6128.1, 0.00257245/step, 5.46431 hours remaining, 212.960938 MB of memory in use. ENERGY: 2353000 591.7956 1760.0641 1739.3224 105.4870 -212503.1332 18397.6210 0.0000 0.0000 34550.3770 -155358.4660 299.6388 -189908.8429 -155261.6555 299.1816 124.3463 153.1205 559119.4699 6.1071 6.0450 PRESSURE: 2354000 116.714 24.6411 -118.176 24.6419 -2.42523 42.5829 -118.177 42.5845 -163.151 GPRESSURE: 2354000 168.127 32.0683 -131.582 -19.5471 18.1038 -52.2278 -96.0492 63.4767 -140.035 PRESSAVG: 2354000 33.5328 -7.73314 -15.9779 -7.73316 -28.8472 -12.4924 -15.9779 -12.4924 -16.4552 GPRESSAVG: 2354000 33.3443 -7.41567 -15.636 -8.21934 -28.8958 -12.484 -16.5902 -12.8895 -16.5791 TIMING: 2354000 CPU: 6130.65, 0.0025486/step Wall: 6130.65, 0.0025486/step, 5.41295 hours remaining, 212.960938 MB of memory in use. ENERGY: 2354000 629.5928 1808.1720 1745.9333 107.3310 -212269.8723 18322.3676 0.0000 0.0000 34560.6598 -155095.8159 299.7280 -189656.4757 -154998.6418 300.1496 -16.2873 15.3987 563103.2096 -3.9232 -4.0435 WRITING COORDINATES TO DCD FILE MD.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 -34.5802 -174.572 -71.4064 -174.572 38.3293 20.427 -71.4058 20.4267 159.623 GPRESSURE: 2355000 -37.4823 -105.989 -79.7865 -131.528 112.505 47.8627 1.80496 -3.72653 176.51 PRESSAVG: 2355000 -25.7493 -1.55372 10.9119 -1.55372 34.5319 -0.821814 10.9119 -0.821818 14.0126 GPRESSAVG: 2355000 -25.4672 -2.19803 10.4425 -1.12768 34.4165 -0.576322 11.1878 -0.677849 14.1299 TIMING: 2355000 CPU: 6133.24, 0.00259086/step Wall: 6133.24, 0.00259086/step, 5.50198 hours remaining, 212.960938 MB of memory in use. ENERGY: 2355000 614.1249 1798.5125 1746.2685 108.2468 -212129.2025 18348.6097 0.0000 0.0000 34691.5098 -154821.9302 300.8628 -189513.4400 -154729.3118 300.2354 54.4573 83.8441 561331.4715 7.5984 7.6931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2355000 PRESSURE: 2356000 -192.873 39.5161 147.458 39.5162 13.4661 -67.6274 147.457 -67.6291 -112.364 GPRESSURE: 2356000 -117.552 75.089 49.6066 -39.0193 51.8866 -114.3 167.692 34.1657 -135.706 PRESSAVG: 2356000 32.884 12.079 4.54595 12.079 -26.0302 6.26508 4.54596 6.26507 10.1585 GPRESSAVG: 2356000 32.666 12.6039 4.54776 11.5977 -25.9743 5.89447 4.53943 6.59666 10.4449 TIMING: 2356000 CPU: 6135.8, 0.00255971/step Wall: 6135.8, 0.00255971/step, 5.43512 hours remaining, 212.960938 MB of memory in use. ENERGY: 2356000 638.5844 1853.7966 1719.8150 99.1145 -211850.4148 18123.0959 0.0000 0.0000 34522.8536 -154893.1549 299.4001 -189416.0084 -154799.0428 300.7606 -97.2570 -67.1238 563498.5637 5.6708 5.7122 LDB: ============= START OF LOAD BALANCING ============== 6139.83 LDB: ============== END OF LOAD BALANCING =============== 6139.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6139.83 LDB: ============= START OF LOAD BALANCING ============== 6140.09 LDB: Largest compute 5786 load 0.022629 is 19.0% of average load 0.119043 LDB: Average compute 0.001334 is 1.1% of average load 0.119043 LDB: TIME 6140.09 LOAD: AVG 0.119043 MAX 0.167116 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.676 MB LDB: TIME 6140.09 LOAD: AVG 0.119043 MAX 0.167116 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: TIME 6140.09 LOAD: AVG 0.119043 MAX 0.167116 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: ============== END OF LOAD BALANCING =============== 6140.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6140.1 PRESSURE: 2357000 -180.086 -57.5802 -109.465 -57.5798 -37.2311 -70.6923 -109.465 -70.6915 -43.8574 GPRESSURE: 2357000 -117.851 32.4072 -100.56 -46.1419 52.0253 -110.518 -50.9544 -86.6651 -96.7335 PRESSAVG: 2357000 21.8528 10.9941 -3.78378 10.9941 -15.7114 2.11422 -3.78375 2.11423 -7.07953 GPRESSAVG: 2357000 21.8562 10.5831 -3.44309 11.4025 -15.7474 2.55869 -3.94315 2.23483 -7.10764 TIMING: 2357000 CPU: 6138.37, 0.00257091/step Wall: 6138.37, 0.00257091/step, 5.45819 hours remaining, 211.988281 MB of memory in use. ENERGY: 2357000 636.6638 1829.1812 1749.9741 103.2259 -212385.7032 18367.2457 0.0000 0.0000 34679.4302 -155019.9823 300.7580 -189699.4125 -154922.9855 300.4380 -87.0583 -54.1862 564209.8190 -0.3127 -0.3329 PRESSURE: 2358000 -321.604 -83.2049 -92.7661 -83.205 -300.772 37.9094 -92.7656 37.9086 -192.476 GPRESSURE: 2358000 -257.127 -113.856 -79.6347 -40.709 -296.297 51.8788 -156.887 -24.6698 -167.095 PRESSAVG: 2358000 20.3392 -16.1025 9.5398 -16.1025 -3.27321 7.55665 9.53981 7.55663 12.6461 GPRESSAVG: 2358000 20.6827 -16.1094 9.35561 -15.6364 -3.29144 7.38729 9.19749 7.52136 12.3948 TIMING: 2358000 CPU: 6140.92, 0.00255205/step Wall: 6140.92, 0.00255205/step, 5.41743 hours remaining, 212.191406 MB of memory in use. ENERGY: 2358000 611.7717 1836.0640 1722.4486 99.5031 -211945.1635 17859.1741 0.0000 0.0000 34458.2599 -155357.9422 298.8399 -189816.2020 -155263.7155 299.8189 -271.6174 -240.1730 563138.9336 9.9040 9.9287 PRESSURE: 2359000 14.9918 -30.0213 54.3392 -30.0217 -219.158 171.443 54.3385 171.443 -68.4856 GPRESSURE: 2359000 79.3421 -45.18 105.243 -46.1994 -234.183 103.352 42.14 128.939 -15.1609 PRESSAVG: 2359000 20.6036 24.3936 20.6312 24.3935 -26.7601 -10.6108 20.6312 -10.6108 3.06264 GPRESSAVG: 2359000 20.744 24.2335 20.7377 23.9422 -26.8718 -10.7284 21.1502 -10.7143 2.90692 TIMING: 2359000 CPU: 6143.48, 0.00255451/step Wall: 6143.48, 0.00255451/step, 5.42195 hours remaining, 212.191406 MB of memory in use. ENERGY: 2359000 632.5293 1784.5905 1736.0172 110.2146 -212324.2429 18087.0025 0.0000 0.0000 34528.7663 -155445.1225 299.4514 -189973.8888 -155349.1916 298.9298 -90.8839 -56.6671 560610.6021 -1.0313 -1.0736 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2360000 WRITING COORDINATES TO RESTART FILE AT STEP 2360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2360000 -94.7731 -80.6963 -8.41759 -80.6973 -26.3724 46.0455 -8.41762 46.0453 -143.789 GPRESSURE: 2360000 -113.532 -98.1704 47.0291 -147.293 20.3225 54.4028 -53.2872 -30.5922 -75.3492 PRESSAVG: 2360000 -5.82472 7.28411 -1.25988 7.28416 18.4122 -4.57293 -1.25987 -4.57297 -1.85945 GPRESSAVG: 2360000 -6.07517 7.53679 -1.39512 7.40088 18.5582 -4.6698 -0.957192 -4.62778 -1.73504 TIMING: 2360000 CPU: 6146.12, 0.00264701/step Wall: 6146.12, 0.00264701/step, 5.61755 hours remaining, 212.191406 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: 2360000 579.6874 1798.5188 1734.6242 105.4905 -212357.9818 18223.5244 0.0000 0.0000 34685.4056 -155230.7308 300.8098 -189916.1364 -155145.3255 298.4834 -88.3114 -56.1861 562840.6196 3.5760 3.5827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2360000 LDB: ============= START OF LOAD BALANCING ============== 6150.16 LDB: ============== END OF LOAD BALANCING =============== 6150.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6150.16 LDB: ============= START OF LOAD BALANCING ============== 6150.42 LDB: Largest compute 5786 load 0.024250 is 20.4% of average load 0.119128 LDB: Average compute 0.001340 is 1.1% of average load 0.119128 LDB: TIME 6150.42 LOAD: AVG 0.119128 MAX 0.164911 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.02 MB LDB: TIME 6150.42 LOAD: AVG 0.119128 MAX 0.164911 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.09 MB LDB: TIME 6150.42 LOAD: AVG 0.119128 MAX 0.164911 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.09 MB LDB: ============== END OF LOAD BALANCING =============== 6150.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6150.43 PRESSURE: 2361000 -115.089 13.1382 5.23846 13.1373 140.237 -32.759 5.23858 -32.7604 -73.0952 GPRESSURE: 2361000 -153.24 -36.2087 107.35 -15.1119 193.02 -179.369 -78.6893 68.769 1.76194 PRESSAVG: 2361000 -9.11323 -11.4943 10.137 -11.4943 7.27552 1.05383 10.137 1.05378 8.23862 GPRESSAVG: 2361000 -9.14186 -11.3696 10.3572 -11.6467 7.15686 0.887894 9.74542 1.26042 8.36959 TIMING: 2361000 CPU: 6148.7, 0.00257455/step Wall: 6148.7, 0.00257455/step, 5.46306 hours remaining, 210.722656 MB of memory in use. ENERGY: 2361000 627.5470 1806.0761 1744.1699 106.0582 -212226.6685 18136.0038 0.0000 0.0000 34360.4643 -155446.3491 297.9918 -189806.8134 -155350.4223 299.4424 -15.9823 13.8475 561578.6482 2.1336 2.1282 PRESSURE: 2362000 95.9588 52.5737 -97.6783 52.5748 37.169 111.311 -97.6772 111.311 -72.9681 GPRESSURE: 2362000 121.209 144.197 -107.713 -48.72 68.6868 197.856 -55.8545 56.2331 -56.1666 PRESSAVG: 2362000 -17.9016 37.5378 -23.2315 37.5378 17.1424 -4.65488 -23.2315 -4.65482 4.46407 GPRESSAVG: 2362000 -17.9844 37.5159 -23.1353 37.5903 16.9669 -4.45393 -23.3254 -4.66134 4.61567 TIMING: 2362000 CPU: 6151.25, 0.00255499/step Wall: 6151.25, 0.00255499/step, 5.42084 hours remaining, 210.722656 MB of memory in use. ENERGY: 2362000 621.9108 1747.2000 1732.5990 110.7470 -212506.6791 18427.9638 0.0000 0.0000 34756.8564 -155109.4020 301.4295 -189866.2585 -155008.7677 299.1536 20.0532 44.5766 562949.4931 1.2350 1.1994 PRESSURE: 2363000 -175.883 62.985 4.25979 62.9838 -12.8405 -98.9558 4.25999 -98.9561 -195.319 GPRESSURE: 2363000 -109.785 30.8837 -38.2485 102.883 16.0195 -195.217 -33.02 -4.56191 -188.204 PRESSAVG: 2363000 7.47919 8.30931 -9.91825 8.30933 -23.0941 -37.777 -9.91822 -37.7769 20.9895 GPRESSAVG: 2363000 7.85467 8.34572 -10.0179 8.67925 -23.0794 -38.2221 -9.82724 -37.6199 20.7631 TIMING: 2363000 CPU: 6153.82, 0.0025636/step Wall: 6153.82, 0.0025636/step, 5.43838 hours remaining, 210.722656 MB of memory in use. ENERGY: 2363000 590.2455 1747.3461 1732.8708 92.9694 -212272.0326 18092.1513 0.0000 0.0000 34630.8093 -155385.6402 300.3363 -190016.4495 -155291.3293 299.6032 -128.0140 -93.9895 561879.2045 1.7915 1.8461 PRESSURE: 2364000 -4.29956 5.93535 -78.6768 5.93526 -33.5487 130.627 -78.6762 130.626 109.16 GPRESSURE: 2364000 31.6201 -86.9072 -134.016 103.726 -0.0542418 180.929 -45.8123 75.2211 138.928 PRESSAVG: 2364000 -20.0952 17.5882 -23.5101 17.5882 -3.01705 -11.2372 -23.5101 -11.2373 9.67072 GPRESSAVG: 2364000 -20.2856 17.4641 -23.1204 17.7907 -3.06489 -10.9729 -23.7031 -11.5653 9.78979 TIMING: 2364000 CPU: 6156.37, 0.00255556/step Wall: 6156.37, 0.00255556/step, 5.42063 hours remaining, 210.722656 MB of memory in use. ENERGY: 2364000 625.4773 1807.3767 1708.7128 102.9463 -212447.9544 18551.7597 0.0000 0.0000 34621.4619 -155030.2197 300.2553 -189651.6816 -154944.4957 299.8823 23.7705 56.8313 563190.9209 -4.4805 -4.5202 LDB: ============= START OF LOAD BALANCING ============== 6160.4 LDB: ============== END OF LOAD BALANCING =============== 6160.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6160.41 LDB: ============= START OF LOAD BALANCING ============== 6160.66 LDB: Largest compute 5786 load 0.024816 is 20.9% of average load 0.118973 LDB: Average compute 0.001339 is 1.1% of average load 0.118973 LDB: TIME 6160.67 LOAD: AVG 0.118973 MAX 0.163533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.492 MB LDB: TIME 6160.67 LOAD: AVG 0.118973 MAX 0.163533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.691 MB LDB: TIME 6160.67 LOAD: AVG 0.118973 MAX 0.163533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6160.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6160.67 WRITING COORDINATES TO DCD FILE MD.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 14.9556 31.0698 29.5543 31.0693 69.0148 32.5306 29.5542 32.5311 58.6429 GPRESSURE: 2365000 55.6859 2.59461 -32.9787 92.462 119.847 30.4578 -6.34064 27.9258 59.8775 PRESSAVG: 2365000 17.8521 14.3097 -1.26533 14.3097 -1.57159 -2.28288 -1.26533 -2.28282 -12.3059 GPRESSAVG: 2365000 17.9844 14.7533 -1.05024 13.6152 -1.50636 -2.43756 -1.17372 -2.16659 -12.7647 TIMING: 2365000 CPU: 6158.99, 0.00262075/step Wall: 6158.99, 0.00262075/step, 5.55818 hours remaining, 211.804688 MB of memory in use. ENERGY: 2365000 631.5517 1812.0109 1756.8328 106.5123 -212489.1780 18479.0225 0.0000 0.0000 34579.6551 -155123.5928 299.8927 -189703.2479 -155025.6396 300.0635 47.5378 78.4702 564403.3077 1.3249 1.2378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2365000 PRESSURE: 2366000 118.891 -323.939 -89.1505 -323.938 120.303 -148.682 -89.1504 -148.682 35.9453 GPRESSURE: 2366000 173.223 -312.146 -59.7798 -254.892 97.783 -174.335 -69.5049 -1.50768 102.174 PRESSAVG: 2366000 -0.500121 11.4827 11.9479 11.4827 -2.20301 -5.24929 11.9479 -5.24925 -2.6348 GPRESSAVG: 2366000 -0.576836 11.2547 11.7859 11.4652 -2.06655 -5.54498 11.7299 -5.1121 -2.72034 TIMING: 2366000 CPU: 6161.55, 0.00255877/step Wall: 6161.55, 0.00255877/step, 5.42602 hours remaining, 211.804688 MB of memory in use. ENERGY: 2366000 582.0103 1767.0132 1737.7925 103.7012 -212481.5326 18417.5518 0.0000 0.0000 34311.9177 -155561.5458 297.5707 -189873.4635 -155475.8042 298.7462 91.7132 124.3935 560559.1145 -1.7793 -1.7879 PRESSURE: 2367000 189.417 35.7214 55.9088 35.7216 -179.587 -40.1258 55.9092 -40.1254 334.778 GPRESSURE: 2367000 238.219 6.09075 88.9832 36.0014 -141.928 -109.215 -4.92014 66.5248 353.632 PRESSAVG: 2367000 13.3812 -5.37437 4.95503 -5.37435 -23.6616 -19.9022 4.95502 -19.9022 2.4419 GPRESSAVG: 2367000 13.5496 -5.69195 5.08994 -4.95428 -23.7681 -19.623 4.87717 -20.1788 2.51294 TIMING: 2367000 CPU: 6164.11, 0.00255593/step Wall: 6164.11, 0.00255593/step, 5.41928 hours remaining, 211.804688 MB of memory in use. ENERGY: 2367000 606.2888 1878.8141 1738.8181 95.8057 -212514.0271 18464.3045 0.0000 0.0000 34475.0877 -155254.9082 298.9858 -189729.9958 -155162.8069 299.2553 114.8695 149.9742 560344.6376 -2.6128 -2.5685 PRESSURE: 2368000 -26.7907 -54.5652 -89.2918 -54.5659 -155.736 -55.2097 -89.2916 -55.2084 274.043 GPRESSURE: 2368000 62.5696 9.52861 -74.4204 -131.678 -130.565 22.7265 -68.4426 -60.5653 248.26 PRESSAVG: 2368000 -25.3019 1.65618 6.48422 1.65622 -20.1783 -28.1221 6.4842 -28.1221 27.2501 GPRESSAVG: 2368000 -25.4905 1.64425 6.55927 1.09027 -20.0933 -27.3664 6.49417 -28.5443 27.2654 TIMING: 2368000 CPU: 6166.66, 0.00255426/step Wall: 6166.66, 0.00255426/step, 5.41502 hours remaining, 211.804688 MB of memory in use. ENERGY: 2368000 576.2325 1778.1604 1744.4555 107.2883 -212479.9662 18219.9557 0.0000 0.0000 34576.5988 -155477.2752 299.8662 -190053.8739 -155391.7785 299.2382 30.5053 60.0883 562241.1016 -6.0767 -6.1061 LDB: ============= START OF LOAD BALANCING ============== 6170.7 LDB: ============== END OF LOAD BALANCING =============== 6170.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6170.7 LDB: ============= START OF LOAD BALANCING ============== 6170.95 LDB: Largest compute 5786 load 0.025122 is 21.1% of average load 0.118935 LDB: Average compute 0.001337 is 1.1% of average load 0.118935 LDB: TIME 6170.96 LOAD: AVG 0.118935 MAX 0.165433 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.98 MB LDB: TIME 6170.96 LOAD: AVG 0.118935 MAX 0.165433 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.98 MB LDB: TIME 6170.96 LOAD: AVG 0.118935 MAX 0.165433 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.98 MB LDB: ============== END OF LOAD BALANCING =============== 6170.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6170.97 PRESSURE: 2369000 -217.679 -47.0745 -79.5991 -47.0732 -273.686 20.0656 -79.5991 20.0656 -109.464 GPRESSURE: 2369000 -206.048 -21.1969 -67.717 7.18016 -281.987 -30.8146 -13.0255 106.999 -26.0483 PRESSAVG: 2369000 7.0506 2.86594 -5.27393 2.86594 -46.1341 -21.8166 -5.2739 -21.8166 35.4126 GPRESSAVG: 2369000 6.85284 2.83549 -5.46582 3.14118 -46.3208 -22.3609 -5.31916 -21.3712 35.6473 TIMING: 2369000 CPU: 6169.24, 0.00257492/step Wall: 6169.24, 0.00257492/step, 5.45811 hours remaining, 210.777344 MB of memory in use. ENERGY: 2369000 610.3510 1820.0111 1697.3478 101.5505 -212116.0952 17967.6414 0.0000 0.0000 34377.5405 -155541.6529 298.1399 -189919.1934 -155440.6355 298.6349 -200.2762 -171.3610 562463.7160 -1.2236 -1.2735 PRESSURE: 2370000 107.196 23.4346 44.0962 23.4337 -238.812 -60.8961 44.0968 -60.8968 -18.6419 GPRESSURE: 2370000 116.558 -25.8799 -15.0734 -6.55843 -152.821 -57.5886 -11.0752 -107.397 -21.7219 PRESSAVG: 2370000 -12.0612 -0.582213 -30.4401 -0.582237 7.98479 -23.9202 -30.44 -23.9202 7.58731 GPRESSAVG: 2370000 -11.9221 -0.491041 -30.6537 -0.359208 8.21735 -23.77 -30.4492 -24.1196 7.33691 TIMING: 2370000 CPU: 6171.8, 0.00256767/step Wall: 6171.8, 0.00256767/step, 5.44202 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: 2370000 589.3123 1811.5620 1726.7420 105.0270 -212574.8109 18118.4593 0.0000 0.0000 34557.2396 -155666.4688 299.6983 -190223.7084 -155570.1783 298.2016 -50.0861 -19.3282 560424.0168 1.1703 1.2107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2370000 WRITING COORDINATES TO DCD FILE MD.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: 2371000 41.0663 -33.0256 -40.4453 -33.0255 233.424 117.486 -40.4458 117.485 47.0992 GPRESSURE: 2371000 62.8236 35.3431 11.5843 -157.356 274.551 65.4429 -88.3245 127.301 79.7493 PRESSAVG: 2371000 -4.45781 -8.20254 19.1434 -8.20254 40.1008 -7.85865 19.1435 -7.85862 -15.1164 GPRESSAVG: 2371000 -4.3693 -8.40309 19.0152 -8.02548 39.9346 -8.09875 19.1525 -7.86384 -15.1269 TIMING: 2371000 CPU: 6174.4, 0.00259795/step Wall: 6174.4, 0.00259795/step, 5.50548 hours remaining, 210.902344 MB of memory in use. ENERGY: 2371000 601.4197 1796.6433 1734.8467 93.3230 -212969.9265 18626.3586 0.0000 0.0000 34469.2092 -155648.1259 298.9349 -190117.3352 -155555.0719 298.6305 107.1964 139.0414 561914.0060 6.8422 6.8128 PRESSURE: 2372000 -220.259 119.996 -90.5615 119.997 86.7683 -71.2744 -90.5624 -71.2743 125.95 GPRESSURE: 2372000 -175.632 94.6212 -44.8374 146.631 85.5994 54.844 -58.0005 -73.386 178.191 PRESSAVG: 2372000 -14.8336 -7.55596 15.4881 -7.55595 23.089 7.79286 15.4881 7.79289 -1.64989 GPRESSAVG: 2372000 -15.2129 -7.10948 15.8195 -8.12653 23.3136 7.92352 15.3489 8.20547 -1.47288 TIMING: 2372000 CPU: 6176.97, 0.00256789/step Wall: 6176.97, 0.00256789/step, 5.44107 hours remaining, 210.902344 MB of memory in use. ENERGY: 2372000 588.5203 1761.6335 1734.6828 107.7077 -212646.9802 18351.6782 0.0000 0.0000 34303.7973 -155798.9605 297.5003 -190102.7578 -155702.7010 298.0737 -2.5136 29.3861 560330.0205 2.2018 2.2093 LDB: ============= START OF LOAD BALANCING ============== 6181 LDB: ============== END OF LOAD BALANCING =============== 6181 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6181 LDB: ============= START OF LOAD BALANCING ============== 6181.26 LDB: Largest compute 5786 load 0.025256 is 21.2% of average load 0.118971 LDB: Average compute 0.001346 is 1.1% of average load 0.118971 LDB: TIME 6181.26 LOAD: AVG 0.118971 MAX 0.166377 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.699 MB LDB: TIME 6181.26 LOAD: AVG 0.118971 MAX 0.166377 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: TIME 6181.26 LOAD: AVG 0.118971 MAX 0.166377 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6181.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6181.27 PRESSURE: 2373000 -241.842 84.7073 10.026 84.7085 -260.556 -7.42487 10.0255 -7.42476 57.4509 GPRESSURE: 2373000 -201.846 78.4678 45.8421 53.2889 -223.602 -30.6939 -58.9164 19.6214 65.8191 PRESSAVG: 2373000 -25.0459 -13.7307 -47.3797 -13.7307 -16.3238 10.973 -47.3796 10.973 45.8828 GPRESSAVG: 2373000 -25.0081 -14.368 -47.4665 -13.3886 -16.3717 10.3128 -47.3819 10.5118 45.7319 TIMING: 2373000 CPU: 6179.54, 0.00256718/step Wall: 6179.54, 0.00256718/step, 5.43886 hours remaining, 210.960938 MB of memory in use. ENERGY: 2373000 567.6601 1815.6676 1733.9256 101.7634 -212143.8574 18037.4276 0.0000 0.0000 34305.8114 -155581.6017 297.5178 -189887.4131 -155491.3404 298.6510 -148.3160 -119.8766 563072.3654 1.5044 1.4507 PRESSURE: 2374000 -67.4761 76.2361 -170.501 76.2375 177.613 63.1033 -170.502 63.1045 118.776 GPRESSURE: 2374000 -18.4017 128.156 -249.424 43.6959 226.467 48.3135 -83.0066 79.0793 116.606 PRESSAVG: 2374000 12.501 18.9939 8.55045 18.9939 -23.8326 18.6478 8.55048 18.6478 -3.86826 GPRESSAVG: 2374000 12.2687 19.1061 8.71028 18.91 -23.6273 19.0808 8.45009 18.9648 -3.93799 TIMING: 2374000 CPU: 6182.09, 0.00255108/step Wall: 6182.09, 0.00255108/step, 5.40405 hours remaining, 211.164062 MB of memory in use. ENERGY: 2374000 595.2379 1799.0626 1735.3899 103.9668 -212561.1553 18488.7344 0.0000 0.0000 34552.3414 -155286.4223 299.6558 -189838.7637 -155196.6743 298.9893 76.3044 108.2236 562040.1153 -5.0666 -5.0989 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2375000 WRITING COORDINATES TO RESTART FILE AT STEP 2375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2375000 -20.2503 -71.4755 -98.8091 -71.4758 55.4564 137.25 -98.8085 137.25 56.5389 GPRESSURE: 2375000 20.122 -100.389 -85.0611 -57.1257 66.1668 294.146 -62.6852 87.8465 103.216 PRESSAVG: 2375000 16.6773 15.3696 1.24875 15.3697 -10.5335 12.4276 1.24871 12.4276 1.56399 GPRESSAVG: 2375000 16.9505 15.7074 1.12276 15.4646 -10.6976 12.5937 1.63326 12.3005 1.77887 TIMING: 2375000 CPU: 6184.66, 0.00257002/step Wall: 6184.66, 0.00257002/step, 5.44343 hours remaining, 211.164062 MB of memory in use. ENERGY: 2375000 633.5245 1824.9080 1748.6844 105.6954 -212698.3378 18611.6767 0.0000 0.0000 34482.4814 -155291.3673 299.0500 -189773.8488 -155202.9928 299.4634 30.5817 63.1683 563013.1262 2.5693 2.6773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2375000 WRITING VELOCITIES TO RESTART FILE AT STEP 2375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2376000 67.2615 -6.44514 109.376 -6.44484 -213.122 10.9397 109.376 10.941 150.263 GPRESSURE: 2376000 29.9537 -91.1475 82.8147 -39.0128 -144.67 58.1509 40.81 -48.7914 204.208 PRESSAVG: 2376000 16.4909 11.3138 2.14546 11.3137 -12.4565 34.8001 2.14551 34.8002 -5.11194 GPRESSAVG: 2376000 16.2889 10.7455 2.10082 11.6147 -12.4518 34.7384 2.08883 35.1428 -5.02683 TIMING: 2376000 CPU: 6187.22, 0.00255814/step Wall: 6187.22, 0.00255814/step, 5.41758 hours remaining, 211.164062 MB of memory in use. ENERGY: 2376000 596.0543 1746.6359 1760.7843 104.9100 -212322.6879 18267.0284 0.0000 0.0000 34512.8222 -155334.4527 299.3131 -189847.2750 -155248.2696 299.7711 1.4673 29.8307 562359.3016 -0.3592 -0.3966 LDB: ============= START OF LOAD BALANCING ============== 6191.25 LDB: ============== END OF LOAD BALANCING =============== 6191.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6191.25 LDB: ============= START OF LOAD BALANCING ============== 6191.51 LDB: Largest compute 5786 load 0.026270 is 22.1% of average load 0.119054 LDB: Average compute 0.001348 is 1.1% of average load 0.119054 LDB: TIME 6191.51 LOAD: AVG 0.119054 MAX 0.163493 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.711 MB LDB: TIME 6191.51 LOAD: AVG 0.119054 MAX 0.163493 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: TIME 6191.51 LOAD: AVG 0.119054 MAX 0.163493 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6191.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6191.52 PRESSURE: 2377000 255.675 -74.0635 120.256 -74.0642 -108.458 -106.914 120.255 -106.913 -95.4362 GPRESSURE: 2377000 237.434 -36.8268 160.941 20.1453 -54.7683 -131.524 151.524 -100.197 -31.8091 PRESSAVG: 2377000 33.4631 16.5996 12.5067 16.5996 -8.37981 10.8921 12.5067 10.8921 -17.9903 GPRESSAVG: 2377000 33.3384 16.9502 13.2435 16.3464 -8.58802 10.9445 12.0651 10.7511 -17.8476 TIMING: 2377000 CPU: 6189.78, 0.00256831/step Wall: 6189.78, 0.00256831/step, 5.43839 hours remaining, 211.683594 MB of memory in use. ENERGY: 2377000 591.3700 1742.8109 1742.7352 97.7108 -212269.2982 18116.8022 0.0000 0.0000 34404.0508 -155573.8184 298.3698 -189977.8691 -155488.4816 298.8467 17.2602 50.2856 561132.6392 2.3643 2.3009 PRESSURE: 2378000 -93.954 23.891 -89.9656 23.8917 228.002 -32.8129 -89.965 -32.8136 65.5985 GPRESSURE: 2378000 -64.5136 15.6434 -30.4927 103.658 248.007 -28.6001 -107.404 24.0878 115.153 PRESSAVG: 2378000 41.9722 12.4126 -8.83515 12.4126 -3.33906 26.5747 -8.83511 26.5747 -24.5778 GPRESSAVG: 2378000 41.9179 12.3853 -9.26901 12.252 -3.02637 25.6523 -8.98356 26.6768 -24.7445 TIMING: 2378000 CPU: 6192.35, 0.00256373/step Wall: 6192.35, 0.00256373/step, 5.42799 hours remaining, 211.683594 MB of memory in use. ENERGY: 2378000 605.0766 1766.1917 1763.7153 102.2186 -212921.3574 18591.3534 0.0000 0.0000 34392.3756 -155700.4262 298.2685 -190092.8018 -155614.5763 298.3771 66.5487 99.5489 560941.1297 4.6851 4.7157 PRESSURE: 2379000 -48.8943 72.1794 176.684 72.1779 46.6871 95.069 176.683 95.0688 -23.5369 GPRESSURE: 2379000 -25.4202 55.0057 192.85 37.6212 92.3344 61.1391 132.621 105.835 10.5714 PRESSAVG: 2379000 1.24682 30.7235 0.790779 30.7235 -22.1612 9.08632 0.790779 9.08635 18.371 GPRESSAVG: 2379000 1.27393 30.3262 1.03797 30.6083 -22.3973 9.44775 1.55005 8.62686 18.1775 TIMING: 2379000 CPU: 6194.91, 0.002558/step Wall: 6194.91, 0.002558/step, 5.41514 hours remaining, 211.683594 MB of memory in use. ENERGY: 2379000 589.6188 1771.1193 1764.9868 108.3139 -212882.9449 18327.5651 0.0000 0.0000 34546.0194 -155775.3216 299.6010 -190321.3410 -155674.7375 298.5806 -8.5813 25.8285 560713.5497 -0.8478 -0.9819 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 2380000 -139.256 73.1462 -176.335 73.1469 -296.296 -41.5193 -176.335 -41.5202 116.471 GPRESSURE: 2380000 -135.472 111.148 -201.041 -33.5252 -261.026 19.9141 -128.537 -5.13274 163.552 PRESSAVG: 2380000 -8.97801 25.7561 -21.7743 25.7562 -1.25148 15.3998 -21.7743 15.3998 1.7588 GPRESSAVG: 2380000 -8.62574 25.8654 -21.6541 25.9397 -1.41071 15.4262 -21.8565 15.8428 1.8025 TIMING: 2380000 CPU: 6197.51, 0.00260383/step Wall: 6197.51, 0.00260383/step, 5.51144 hours remaining, 211.808594 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: 2380000 632.9328 1842.3488 1735.8015 113.4928 -212634.6628 18314.3975 0.0000 0.0000 34305.3329 -155690.3565 297.5136 -189995.6894 -155591.4559 298.1940 -106.3602 -77.6483 561514.6799 -2.8236 -2.7447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2380000 LDB: ============= START OF LOAD BALANCING ============== 6201.55 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6201.55 LDB: =============== DONE WITH MIGRATION ================ 6201.55 LDB: ============= START OF LOAD BALANCING ============== 6201.8 LDB: Largest compute 5786 load 0.023869 is 20.1% of average load 0.118989 LDB: Average compute 0.001335 is 1.1% of average load 0.118989 LDB: TIME 6201.81 LOAD: AVG 0.118989 MAX 0.16805 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.832 MB LDB: TIME 6201.81 LOAD: AVG 0.118989 MAX 0.16805 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.035 MB LDB: TIME 6201.81 LOAD: AVG 0.118989 MAX 0.16805 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.035 MB LDB: ============== END OF LOAD BALANCING =============== 6201.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6201.81 PRESSURE: 2381000 -10.5751 48.9751 -221.219 48.9751 -20.6811 104.533 -221.219 104.533 227.402 GPRESSURE: 2381000 47.7675 31.4624 -170.655 16.3051 34.7791 59.8373 -291.78 145.998 214.051 PRESSAVG: 2381000 18.9819 19.2688 5.79435 19.2688 -19.8795 14.1162 5.79436 14.1162 7.18071 GPRESSAVG: 2381000 18.4834 19.3202 5.91329 19.7587 -19.9591 14.0553 5.85195 14.086 7.49752 TIMING: 2381000 CPU: 6200.08, 0.00257202/step Wall: 6200.08, 0.00257202/step, 5.44339 hours remaining, 211.750000 MB of memory in use. ENERGY: 2381000 596.6654 1818.2791 1742.6840 98.9825 -212583.8812 18417.1064 0.0000 0.0000 34331.0817 -155579.0823 297.7369 -189910.1639 -155491.0457 298.6045 65.3819 98.8660 561591.3252 2.0944 2.0073 PRESSURE: 2382000 -76.9033 19.1281 -114.855 19.1277 -27.817 107.973 -114.855 107.972 143.903 GPRESSURE: 2382000 -105.336 38.4171 -79.4957 70.5897 89.5995 156.737 -169.312 31.6449 145.744 PRESSAVG: 2382000 16.8293 -18.2643 32.9585 -18.2643 10.1731 23.4508 32.9585 23.4508 -21.2301 GPRESSAVG: 2382000 16.8829 -17.7097 32.7356 -19.2284 10.2213 23.3066 32.8867 23.7297 -21.5098 TIMING: 2382000 CPU: 6202.64, 0.00255727/step Wall: 6202.64, 0.00255727/step, 5.41147 hours remaining, 211.949219 MB of memory in use. ENERGY: 2382000 582.1870 1799.8494 1741.3511 111.6709 -212493.2927 18284.5719 0.0000 0.0000 34379.7210 -155593.9414 298.1588 -189973.6623 -155498.9916 298.2029 13.0608 43.3358 561022.7132 1.9241 1.8648 PRESSURE: 2383000 -112.759 8.92526 32.707 8.92485 -206.058 62.5375 32.7068 62.5376 -63.3619 GPRESSURE: 2383000 -44.0734 5.8476 73.59 69.8899 -201.293 -34.5012 -39.5079 103.326 -35.6913 PRESSAVG: 2383000 -36.9008 15.5482 -10.1668 15.5482 6.39581 0.62891 -10.1667 0.628883 23.4025 GPRESSAVG: 2383000 -36.7247 15.205 -10.1472 15.7208 6.27274 0.762686 -10.2937 0.716378 23.6418 TIMING: 2383000 CPU: 6205.19, 0.00255396/step Wall: 6205.19, 0.00255396/step, 5.40375 hours remaining, 211.949219 MB of memory in use. ENERGY: 2383000 617.0124 1766.2361 1756.4804 103.2694 -212527.1781 18225.8524 0.0000 0.0000 34275.0507 -155783.2766 297.2510 -190058.3273 -155687.5162 298.3692 -127.3928 -93.6858 563118.0312 -2.3675 -2.2700 PRESSURE: 2384000 -10.4407 -120.704 -41.4951 -120.706 298.508 -71.0158 -41.495 -71.0145 132.194 GPRESSURE: 2384000 -4.46523 -10.7092 -21.7751 -211.158 335.655 -117.071 -54.8786 16.5303 183.041 PRESSAVG: 2384000 -19.6066 17.3508 16.8141 17.3508 6.13583 2.12482 16.8141 2.12486 24.7172 GPRESSAVG: 2384000 -19.3793 17.1289 16.8381 17.297 6.53643 2.38025 16.9934 1.81058 24.273 TIMING: 2384000 CPU: 6207.75, 0.00255433/step Wall: 6207.75, 0.00255433/step, 5.40384 hours remaining, 211.949219 MB of memory in use. ENERGY: 2384000 595.0731 1796.1866 1707.4223 113.6852 -213113.6066 18491.0137 0.0000 0.0000 34435.3186 -155974.9071 298.6409 -190410.2258 -155882.9508 297.7367 140.0871 171.4103 560065.4189 3.7488 3.8101 LDB: ============= START OF LOAD BALANCING ============== 6211.78 LDB: ============== END OF LOAD BALANCING =============== 6211.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6211.78 LDB: ============= START OF LOAD BALANCING ============== 6212.04 LDB: Largest compute 5786 load 0.023868 is 20.0% of average load 0.119062 LDB: Average compute 0.001337 is 1.1% of average load 0.119062 LDB: TIME 6212.04 LOAD: AVG 0.119062 MAX 0.164399 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.164 MB LDB: TIME 6212.04 LOAD: AVG 0.119062 MAX 0.164399 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.367 MB LDB: TIME 6212.04 LOAD: AVG 0.119062 MAX 0.164399 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.367 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6212.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6212.05 WRITING COORDINATES TO DCD FILE MD.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: 2385000 -97.5863 -33.7263 219.726 -33.7266 -5.58698 -25.2782 219.725 -25.2767 185.093 GPRESSURE: 2385000 -56.6446 -115.011 143.053 -2.44345 41.991 -98.1104 237.244 29.138 202.822 PRESSAVG: 2385000 -23.9909 -16.8381 -6.31797 -16.8381 -8.7651 -16.5164 -6.31802 -16.5164 32.1899 GPRESSAVG: 2385000 -23.8851 -17.2327 -6.26811 -16.799 -8.55787 -16.6916 -6.31362 -16.2617 32.0537 TIMING: 2385000 CPU: 6211.57, 0.00382744/step Wall: 6211.57, 0.00382744/step, 8.0961 hours remaining, 210.652344 MB of memory in use. ENERGY: 2385000 630.6093 1841.7836 1754.1681 103.3690 -212643.2566 18295.8905 0.0000 0.0000 34344.0865 -155673.3496 297.8497 -190017.4361 -155584.7983 298.1862 27.3065 62.7227 560407.0757 -0.1887 -0.1298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2385000 PRESSURE: 2386000 211.539 8.60971 -106.998 8.61017 39.3216 -57.1361 -106.997 -57.1364 -12.2935 GPRESSURE: 2386000 302.03 -37.1535 -156.657 47.0789 33.5165 -95.2491 -137.629 -125.382 12.2718 PRESSAVG: 2386000 -18.6046 -16.6775 13.8727 -16.6775 5.15407 -29.7514 13.8728 -29.7514 5.05767 GPRESSAVG: 2386000 -18.5251 -16.238 13.8447 -16.7057 5.03583 -29.5764 13.8167 -30.1823 5.26196 TIMING: 2386000 CPU: 6214.19, 0.00261699/step Wall: 6214.19, 0.00261699/step, 5.53494 hours remaining, 210.652344 MB of memory in use. ENERGY: 2386000 592.3982 1827.0556 1739.3450 95.6125 -212800.0150 18644.2855 0.0000 0.0000 34706.9253 -155194.3928 300.9965 -189901.3181 -155099.6239 299.2266 79.5223 115.9394 561881.1362 -2.7976 -2.7424 PRESSURE: 2387000 -215.167 -19.001 10.044 -18.9994 -126.811 -132.231 10.0434 -132.23 164.857 GPRESSURE: 2387000 -168.142 -19.1283 127.898 53.1106 -102.26 -73.8037 -57.754 -130.764 195.154 PRESSAVG: 2387000 21.1301 -0.0987544 23.5751 -0.0987294 -2.91112 -6.78633 23.575 -6.78632 -0.878619 GPRESSAVG: 2387000 20.9694 -0.156665 23.8887 0.371221 -2.92841 -7.15862 23.3779 -6.53432 -0.536105 TIMING: 2387000 CPU: 6216.75, 0.002557/step Wall: 6216.75, 0.002557/step, 5.40735 hours remaining, 210.652344 MB of memory in use. ENERGY: 2387000 600.9393 1840.5070 1744.2815 105.2516 -212369.7937 18305.3194 0.0000 0.0000 34513.0750 -155260.4199 299.3153 -189773.4949 -155164.0409 300.0878 -59.0403 -25.0829 561373.0618 5.7801 5.8350 PRESSURE: 2388000 -106.698 -99.2834 88.6797 -99.2837 -170.615 -73.6107 88.6795 -73.6114 -127.994 GPRESSURE: 2388000 -98.3866 -100.487 84.9022 -83.7748 -142.442 -59.5909 94.5709 -109.083 -67.3394 PRESSAVG: 2388000 -27.639 8.32509 28.7733 8.3251 11.6407 -3.74811 28.7734 -3.74816 16.7444 GPRESSAVG: 2388000 -27.4923 8.1298 28.3438 8.07886 11.5845 -3.76995 29.5634 -3.68632 16.8554 TIMING: 2388000 CPU: 6219.31, 0.00255781/step Wall: 6219.31, 0.00255781/step, 5.40836 hours remaining, 210.652344 MB of memory in use. ENERGY: 2388000 625.9665 1743.9284 1746.3268 103.6742 -212032.0988 17895.4110 0.0000 0.0000 34725.2685 -155191.5234 301.1555 -189916.7919 -155094.7063 299.8323 -135.1023 -102.7227 561441.3862 0.2487 0.3159 LDB: ============= START OF LOAD BALANCING ============== 6223.34 LDB: ============== END OF LOAD BALANCING =============== 6223.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6223.34 LDB: ============= START OF LOAD BALANCING ============== 6223.6 LDB: Largest compute 5786 load 0.024910 is 20.9% of average load 0.119068 LDB: Average compute 0.001337 is 1.1% of average load 0.119068 LDB: TIME 6223.6 LOAD: AVG 0.119068 MAX 0.163706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.195 MB LDB: TIME 6223.6 LOAD: AVG 0.119068 MAX 0.163706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 6223.6 LOAD: AVG 0.119068 MAX 0.163706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: ============== END OF LOAD BALANCING =============== 6223.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6223.61 PRESSURE: 2389000 -34.5024 -65.3107 -25.5526 -65.3112 -76.3807 -144.06 -25.552 -144.061 -196.284 GPRESSURE: 2389000 58.1011 -76.4137 -28.9913 -111.468 -55.2191 -166.35 64.0752 -50.1517 -195.954 PRESSAVG: 2389000 -3.98475 14.8191 25.7949 14.8191 17.6214 0.29554 25.7949 0.295528 12.4764 GPRESSAVG: 2389000 -3.75757 14.5568 26.4465 14.6732 17.446 0.373047 25.1264 0.122486 12.3516 TIMING: 2389000 CPU: 6221.88, 0.00257309/step Wall: 6221.88, 0.00257309/step, 5.43994 hours remaining, 212.707031 MB of memory in use. ENERGY: 2389000 576.4405 1746.1049 1736.1196 109.0183 -212227.2683 18053.7582 0.0000 0.0000 34617.2522 -155388.5747 300.2188 -190005.8269 -155292.3404 298.9843 -102.3890 -64.3573 561510.9767 8.7044 8.6800 PRESSURE: 2390000 -176.203 15.515 -30.6106 15.5141 -113.268 90.228 -30.6112 90.2274 -263.791 GPRESSURE: 2390000 -171.104 70.3285 -0.964255 -33.3906 -62.504 98.4849 -42.993 110.827 -215.166 PRESSAVG: 2390000 6.49563 0.45085 16.6881 0.450836 6.84368 -10.7158 16.6881 -10.7158 -3.79485 GPRESSAVG: 2390000 6.28096 0.462092 16.5967 0.592793 7.22952 -10.6229 16.6556 -10.8778 -4.04807 TIMING: 2390000 CPU: 6224.44, 0.00256247/step Wall: 6224.44, 0.00256247/step, 5.41678 hours remaining, 212.906250 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: 2390000 609.5275 1776.2763 1761.5383 115.0676 -212272.8964 18157.0492 0.0000 0.0000 34385.4857 -155467.9518 298.2088 -189853.4375 -155377.8300 298.4398 -184.4209 -149.5913 561781.5245 3.1815 3.1541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2390000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2390000 WRITING COORDINATES TO RESTART FILE AT STEP 2390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2391000 -1.70908 -73.7268 114.36 -73.7273 295.666 -37.444 114.361 -37.4438 -214.449 GPRESSURE: 2391000 69.2622 -26.5726 109.299 -142.809 273.14 87.2085 65.3271 -69.0608 -172.418 PRESSAVG: 2391000 -37.4118 -10.6856 13.2504 -10.6856 -1.71265 6.39061 13.2505 6.3906 27.526 GPRESSAVG: 2391000 -37.4086 -10.3458 12.8346 -10.7694 -1.89452 6.81067 13.3528 6.41519 27.6059 TIMING: 2391000 CPU: 6227.01, 0.00256379/step Wall: 6227.01, 0.00256379/step, 5.41885 hours remaining, 212.906250 MB of memory in use. ENERGY: 2391000 606.7750 1752.1018 1761.7268 93.8872 -212729.4556 18332.9423 0.0000 0.0000 34579.3067 -155602.7156 299.8897 -190182.0224 -155504.9864 298.4688 26.5027 56.6613 561211.7704 -3.8661 -3.8991 PRESSURE: 2392000 -355.137 75.0781 -29.0166 75.0778 -243.016 101.254 -29.0175 101.254 -87.8682 GPRESSURE: 2392000 -303.453 61.0954 -180.651 89.0425 -200.08 -3.40902 70.9026 209.295 -89.1441 PRESSAVG: 2392000 0.343036 -9.12025 -36.8083 -9.12024 37.5697 14.8986 -36.8083 14.8986 -39.0265 GPRESSAVG: 2392000 0.245858 -9.76378 -37.046 -9.36101 37.5813 14.49 -36.7093 15.3894 -38.9887 TIMING: 2392000 CPU: 6229.57, 0.0025614/step Wall: 6229.57, 0.0025614/step, 5.41309 hours remaining, 212.906250 MB of memory in use. ENERGY: 2392000 636.4274 1773.7819 1760.9381 100.5839 -212246.6635 18022.2190 0.0000 0.0000 34381.2675 -155571.4457 298.1722 -189952.7133 -155478.8318 298.4808 -228.6738 -197.5591 561742.3990 -0.3713 -0.3872 LDB: ============= START OF LOAD BALANCING ============== 6233.6 LDB: ============== END OF LOAD BALANCING =============== 6233.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6233.6 LDB: ============= START OF LOAD BALANCING ============== 6233.86 LDB: Largest compute 5786 load 0.025553 is 21.5% of average load 0.119006 LDB: Average compute 0.001336 is 1.1% of average load 0.119006 LDB: TIME 6233.86 LOAD: AVG 0.119006 MAX 0.163747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 6233.86 LOAD: AVG 0.119006 MAX 0.163747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.82 MB LDB: TIME 6233.86 LOAD: AVG 0.119006 MAX 0.163747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.82 MB LDB: ============== END OF LOAD BALANCING =============== 6233.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6233.87 PRESSURE: 2393000 57.9554 -2.06748 -1.66955 -2.06664 53.7711 73.1296 -1.66909 73.1295 41.9281 GPRESSURE: 2393000 81.8627 -15.8122 -1.49356 14.3123 72.1582 8.43824 40.9972 33.7799 108.758 PRESSAVG: 2393000 25.7082 5.22871 17.672 5.22875 -21.3461 13.8007 17.672 13.8007 16.2907 GPRESSAVG: 2393000 25.8137 5.09548 18.3184 5.70083 -21.4039 14.0682 17.4566 13.5 16.2968 TIMING: 2393000 CPU: 6232.13, 0.0025646/step Wall: 6232.13, 0.0025646/step, 5.41915 hours remaining, 211.292969 MB of memory in use. ENERGY: 2393000 615.2452 1782.6234 1734.5572 112.8544 -213040.4744 18455.7407 0.0000 0.0000 34504.4006 -155835.0530 299.2401 -190339.4536 -155740.5152 297.9931 51.2182 87.5929 560947.8129 6.8843 6.9022 PRESSURE: 2394000 37.5234 -57.7097 -126.229 -57.7098 -5.82048 44.9725 -126.229 44.9726 -125.604 GPRESSURE: 2394000 23.5162 -72.359 -68.4923 -31.9949 26.6943 -34.9625 -111.103 58.3903 -42.2109 PRESSAVG: 2394000 26.5634 -18.4346 0.645194 -18.4346 -18.9365 -21.5512 0.645204 -21.5513 -14.4785 GPRESSAVG: 2394000 26.2796 -17.887 0.421324 -18.5594 -18.8739 -21.38 0.532581 -21.6076 -14.3531 TIMING: 2394000 CPU: 6234.68, 0.00254741/step Wall: 6234.68, 0.00254741/step, 5.38212 hours remaining, 211.292969 MB of memory in use. ENERGY: 2394000 625.3412 1775.3873 1737.2867 107.1382 -212498.0493 18274.5519 0.0000 0.0000 34259.9570 -155718.3869 297.1201 -189978.3439 -155631.3275 298.2252 -31.3005 2.6665 559477.3715 -2.2839 -2.3158 PRESSURE: 2395000 -87.6941 -11.7807 37.7049 -11.7811 -96.1314 -71.3594 37.7038 -71.3595 -54.8064 GPRESSURE: 2395000 -36.8759 -67.93 90.3218 -26.0086 -115.824 -50.9406 97.3315 -72.287 11.9522 PRESSAVG: 2395000 13.6104 -0.553886 8.15695 -0.553927 6.9653 8.509 8.15693 8.50901 -6.99893 GPRESSAVG: 2395000 13.5496 -0.806801 8.03306 -0.736618 6.98367 8.40952 8.25234 8.69401 -6.97656 TIMING: 2395000 CPU: 6237.24, 0.00255909/step Wall: 6237.24, 0.00255909/step, 5.40608 hours remaining, 211.292969 MB of memory in use. ENERGY: 2395000 615.7360 1787.0700 1745.6448 113.6666 -212607.8438 18288.3385 0.0000 0.0000 34288.7948 -155768.5931 297.3702 -190057.3878 -155679.3609 298.2945 -79.5440 -46.9159 562810.0754 4.5256 4.5189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2395000 WRITING COORDINATES TO DCD FILE MD.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 -274.76 11.573 22.3644 11.5723 -81.5518 4.91277 22.3651 4.91202 -360.94 GPRESSURE: 2396000 -182.143 5.2605 -61.5098 -46.6248 -64.6368 -79.0098 39.1309 42.2227 -362.188 PRESSAVG: 2396000 12.5288 34.5811 3.23344 34.5812 -24.8368 30.8421 3.23345 30.8422 -4.41626 GPRESSAVG: 2396000 12.4601 35.2148 3.17623 34.8239 -24.6708 30.344 2.8035 30.9034 -4.50898 TIMING: 2396000 CPU: 6240.03, 0.00279033/step Wall: 6240.03, 0.00279033/step, 5.8938 hours remaining, 211.417969 MB of memory in use. ENERGY: 2396000 576.0982 1716.5675 1755.9781 88.6598 -212087.3682 17927.9499 0.0000 0.0000 34231.3965 -155790.7181 296.8724 -190022.1147 -155698.6572 297.3987 -239.0838 -202.9893 562422.6454 -5.5748 -5.5732 LDB: ============= START OF LOAD BALANCING ============== 6244.06 LDB: ============== END OF LOAD BALANCING =============== 6244.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6244.06 LDB: ============= START OF LOAD BALANCING ============== 6244.32 LDB: Largest compute 5786 load 0.023426 is 19.7% of average load 0.119047 LDB: Average compute 0.001336 is 1.1% of average load 0.119047 LDB: TIME 6244.32 LOAD: AVG 0.119047 MAX 0.165033 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 6244.32 LOAD: AVG 0.119047 MAX 0.165033 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.727 MB LDB: TIME 6244.32 LOAD: AVG 0.119047 MAX 0.165033 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.727 MB LDB: ============== END OF LOAD BALANCING =============== 6244.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6244.33 PRESSURE: 2397000 107.114 -169.343 57.0632 -169.344 76.9417 -31.4829 57.0641 -31.4821 101.09 GPRESSURE: 2397000 144.713 -102.705 34.0236 -149.324 99.8528 -75.3987 34.426 -2.74549 146.651 PRESSAVG: 2397000 19.9554 11.5322 11.3671 11.5322 1.6679 -8.48414 11.367 -8.48414 -34.162 GPRESSAVG: 2397000 19.8507 11.5616 11.5652 11.1213 1.97418 -7.88899 12.0012 -8.75881 -34.2038 TIMING: 2397000 CPU: 6242.6, 0.00256674/step Wall: 6242.6, 0.00256674/step, 5.42081 hours remaining, 212.773438 MB of memory in use. ENERGY: 2397000 585.2781 1745.6755 1724.0030 92.7157 -212743.1397 18599.6029 0.0000 0.0000 34430.0336 -155565.8308 298.5951 -189995.8645 -155478.9018 298.1356 95.0483 130.4057 562135.8435 -4.1796 -4.1263 PRESSURE: 2398000 -70.4806 -27.9915 37.3405 -27.9902 -65.7204 -85.9706 37.34 -85.9713 59.351 GPRESSURE: 2398000 -20.407 -171.471 81.0725 14.3523 -67.6311 -111.545 6.30145 -169.594 101.99 PRESSAVG: 2398000 -21.3636 -13.4901 7.2292 -13.4901 18.2944 1.11001 7.22924 1.10999 5.64776 GPRESSAVG: 2398000 -21.2807 -13.6994 7.0341 -13.0389 17.9927 0.751902 6.80907 1.40918 5.76953 TIMING: 2398000 CPU: 6245.15, 0.00255298/step Wall: 6245.15, 0.00255298/step, 5.39104 hours remaining, 212.773438 MB of memory in use. ENERGY: 2398000 583.5491 1738.9952 1722.7296 93.5274 -212437.1566 18308.5123 0.0000 0.0000 34380.1920 -155609.6511 298.1629 -189989.8431 -155522.2533 298.8580 -25.6167 4.6505 561638.4930 0.8595 0.8272 PRESSURE: 2399000 -22.3592 28.6581 42.3134 28.6572 -317.121 -109.983 42.3138 -109.982 24.4688 GPRESSURE: 2399000 40.2928 10.9513 4.03375 -25.7344 -284.808 -73.1575 49.3952 -106.59 35.9155 PRESSAVG: 2399000 -0.053324 1.08235 3.23615 1.08235 -46.6179 -19.3116 3.23613 -19.3116 27.6926 GPRESSAVG: 2399000 0.287594 1.06696 3.26753 0.740362 -46.5281 -19.2235 3.3578 -19.2775 27.3403 TIMING: 2399000 CPU: 6247.7, 0.00255144/step Wall: 6247.7, 0.00255144/step, 5.38707 hours remaining, 212.773438 MB of memory in use. ENERGY: 2399000 601.2174 1789.8166 1738.5321 102.9103 -212302.1706 18185.9676 0.0000 0.0000 34544.1469 -155339.5797 299.5848 -189883.7266 -155245.1329 299.0524 -105.0039 -69.5331 561291.3909 -6.3262 -6.3001 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2400000 WRITING COORDINATES TO RESTART FILE AT STEP 2400000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2400000 45.8505 73.8769 -72.8831 73.8759 6.16203 -37.6028 -72.8815 -37.603 43.1874 GPRESSURE: 2400000 92.7793 29.7614 -182.791 -2.82278 63.8012 -8.20093 24.4852 24.7482 40.4888 PRESSAVG: 2400000 29.9365 19.2174 -5.58786 19.2174 -48.1134 -0.0479494 -5.58788 -0.047955 30.3203 GPRESSAVG: 2400000 29.6652 18.7938 -6.39395 19.7647 -48.2368 -0.187623 -5.27502 -0.141663 30.6486 TIMING: 2400000 CPU: 6250.29, 0.00258876/step Wall: 6250.29, 0.00258876/step, 5.46515 hours remaining, 212.773438 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: 2400000 647.6501 1747.8004 1717.4203 89.8501 -212439.5146 18453.2942 0.0000 0.0000 34703.3384 -155080.1611 300.9653 -189783.4995 -154994.4432 299.7080 31.7333 65.6897 560347.7172 4.0478 4.0257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400000 WRITING VELOCITIES TO RESTART FILE AT STEP 2400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6254.33 LDB: ============== END OF LOAD BALANCING =============== 6254.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6254.33 LDB: ============= START OF LOAD BALANCING ============== 6254.59 LDB: Largest compute 5786 load 0.024483 is 20.6% of average load 0.119069 LDB: Average compute 0.001340 is 1.1% of average load 0.119069 LDB: TIME 6254.59 LOAD: AVG 0.119069 MAX 0.163227 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 6254.6 LOAD: AVG 0.119069 MAX 0.163227 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 6254.6 LOAD: AVG 0.119069 MAX 0.163227 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6254.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6254.6 PRESSURE: 2401000 -134.172 113.95 48.903 113.95 -75.4352 -92.0372 48.9025 -92.0378 188.429 GPRESSURE: 2401000 -87.6924 228.721 -93.2772 0.610083 -51.5934 -90.6429 154.532 -67.1539 209.253 PRESSAVG: 2401000 12.8702 -3.50379 -16.1194 -3.50378 8.31371 -15.0671 -16.1194 -15.0671 -31.604 GPRESSAVG: 2401000 13.0175 -3.18065 -15.2791 -3.80229 8.25329 -15.0819 -16.6429 -15.1702 -31.7511 TIMING: 2401000 CPU: 6252.87, 0.0025843/step Wall: 6252.87, 0.0025843/step, 5.45502 hours remaining, 213.031250 MB of memory in use. ENERGY: 2401000 599.8515 1814.1320 1692.7641 97.5787 -211699.3063 17977.7509 0.0000 0.0000 34548.8690 -154968.3601 299.6257 -189517.2291 -154874.4073 300.3317 -7.0595 23.3224 562957.5834 -3.4734 -3.4935 PRESSURE: 2402000 -83.403 -13.8751 21.3729 -13.8757 50.7776 -46.8943 21.3731 -46.8939 69.0278 GPRESSURE: 2402000 -88.944 16.0836 -117.243 -0.612202 126.477 -8.9106 70.1485 -99.0696 95.9048 PRESSAVG: 2402000 -8.63688 -18.8151 12.9018 -18.8151 0.236118 8.99521 12.9017 8.99521 23.3625 GPRESSAVG: 2402000 -8.53268 -18.9033 12.6798 -18.5786 0.315583 9.04169 13.2327 8.65901 22.9777 TIMING: 2402000 CPU: 6255.43, 0.00255994/step Wall: 6255.43, 0.00255994/step, 5.40289 hours remaining, 213.031250 MB of memory in use. ENERGY: 2402000 651.0792 1823.0323 1738.9305 108.3018 -212104.9567 18389.3226 0.0000 0.0000 34372.8461 -155021.4442 298.0991 -189394.2903 -154943.0933 300.5881 12.1341 44.4794 562808.9753 4.9872 4.9202 PRESSURE: 2403000 -395.221 108.158 183.58 108.156 -54.2778 45.4845 183.58 45.484 -388.19 GPRESSURE: 2403000 -356.373 90.6614 71.4196 140.187 -20.1616 103.029 194.46 10.8263 -347.212 PRESSAVG: 2403000 -9.5626 -7.91647 21.7467 -7.9165 -17.3991 1.55177 21.7466 1.55178 3.27482 GPRESSAVG: 2403000 -9.20572 -8.01884 22.1142 -7.73891 -17.7761 1.85605 21.3083 1.91605 3.34516 TIMING: 2403000 CPU: 6258, 0.00256547/step Wall: 6258, 0.00256547/step, 5.41386 hours remaining, 213.031250 MB of memory in use. ENERGY: 2403000 630.7537 1751.1113 1722.1218 100.3243 -211868.0258 17766.3288 0.0000 0.0000 34514.7732 -155382.6127 299.3300 -189897.3858 -155297.6459 299.5125 -279.2296 -241.2488 563366.1464 -7.8956 -7.8789 PRESSURE: 2404000 -108.125 -26.8717 6.26137 -26.8719 -196.803 -120.008 6.26032 -120.009 -179.879 GPRESSURE: 2404000 -86.2452 -63.7238 -29.5801 3.02886 -147.757 -116.395 -0.44772 -140.358 -159.504 PRESSAVG: 2404000 13.6726 21.1337 28.0578 21.1337 -0.364242 -17.1237 28.0578 -17.1237 6.14524 GPRESSAVG: 2404000 13.19 21.1836 28.0331 21.0515 -0.0233395 -17.3975 28.4616 -16.7076 6.08277 TIMING: 2404000 CPU: 6260.56, 0.00255829/step Wall: 6260.56, 0.00255829/step, 5.398 hours remaining, 213.031250 MB of memory in use. ENERGY: 2404000 584.7995 1773.9064 1744.6371 95.3241 -212191.7487 18141.2609 0.0000 0.0000 34326.8767 -155524.9440 297.7005 -189851.8207 -155433.8650 299.3504 -161.6022 -131.1689 561983.2062 6.4845 6.4165 LDB: ============= START OF LOAD BALANCING ============== 6264.59 LDB: ============== END OF LOAD BALANCING =============== 6264.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6264.59 LDB: ============= START OF LOAD BALANCING ============== 6264.85 LDB: Largest compute 5786 load 0.025343 is 21.3% of average load 0.119034 LDB: Average compute 0.001336 is 1.1% of average load 0.119034 LDB: TIME 6264.85 LOAD: AVG 0.119034 MAX 0.164522 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.766 MB LDB: TIME 6264.85 LOAD: AVG 0.119034 MAX 0.164522 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.766 MB LDB: TIME 6264.85 LOAD: AVG 0.119034 MAX 0.164522 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6264.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6264.86 PRESSURE: 2405000 -200.001 76.8986 36.4623 76.8987 -229.587 178.773 36.4638 178.774 86.5075 GPRESSURE: 2405000 -95.4003 53.3985 92.9852 61.4478 -181.015 251.538 -10.5611 79.3293 41.5226 PRESSAVG: 2405000 4.29531 -7.63508 -12.8196 -7.63506 -5.92172 4.95624 -12.8196 4.95619 5.02245 GPRESSAVG: 2405000 4.70884 -7.47117 -13.0006 -7.9947 -6.26222 4.92209 -13.1939 4.40915 4.91115 TIMING: 2405000 CPU: 6263.13, 0.00257458/step Wall: 6263.13, 0.00257458/step, 5.43165 hours remaining, 211.222656 MB of memory in use. ENERGY: 2405000 641.1652 1816.1525 1720.1628 93.1626 -212203.0551 18159.5607 0.0000 0.0000 34370.6295 -155402.2218 298.0799 -189772.8513 -155311.4777 299.0220 -114.3600 -78.2974 562416.3709 1.1320 1.1193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2405000 WRITING COORDINATES TO DCD FILE MD.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: 2406000 50.5432 73.787 -9.89079 73.7859 167.303 144.319 -9.89112 144.318 133.495 GPRESSURE: 2406000 103.911 36.0652 -3.03899 109.854 214.287 97.4811 22.8975 234.852 156.798 PRESSAVG: 2406000 25.9058 9.11198 33.3896 9.11197 -21.1281 -7.17441 33.3897 -7.17439 1.91927 GPRESSAVG: 2406000 25.6897 9.15485 33.6676 9.36976 -20.9714 -7.18937 33.8989 -6.79079 1.96659 TIMING: 2406000 CPU: 6265.71, 0.00258096/step Wall: 6265.71, 0.00258096/step, 5.44439 hours remaining, 211.222656 MB of memory in use. ENERGY: 2406000 610.3027 1791.8813 1713.5235 105.5519 -212879.5675 18727.3982 0.0000 0.0000 34407.6411 -155523.2687 298.4009 -189930.9099 -155432.0341 299.1703 117.1138 158.3321 561724.0398 2.2323 2.2283 PRESSURE: 2407000 -83.387 58.6076 -8.93372 58.6074 -287.067 77.6749 -8.93408 77.6755 -149.386 GPRESSURE: 2407000 -58.7903 119.983 -65.4161 39.6221 -210.124 -22.5903 46.6472 169.862 -153.168 PRESSAVG: 2407000 34.3152 -31.4275 11.3837 -31.4276 -6.42314 -4.51774 11.3837 -4.51778 -11.7368 GPRESSAVG: 2407000 34.3735 -31.3784 11.0855 -31.6665 -6.48653 -4.66226 11.2413 -4.79709 -11.9936 TIMING: 2407000 CPU: 6268.27, 0.0025591/step Wall: 6268.27, 0.0025591/step, 5.39756 hours remaining, 211.222656 MB of memory in use. ENERGY: 2407000 596.0232 1759.2360 1740.3824 101.0156 -211823.4170 17882.1138 0.0000 0.0000 34615.6416 -155129.0043 300.2048 -189744.6460 -155023.2441 298.8691 -173.2800 -140.6943 562311.8221 5.3851 5.2978 PRESSURE: 2408000 54.1476 -2.01353 84.3593 -2.01333 -40.1481 -126.314 84.3597 -126.313 -74.4655 GPRESSURE: 2408000 51.5042 5.0722 97.8335 -52.371 10.1856 -120.223 16.8917 -94.3905 -19.2268 PRESSAVG: 2408000 40.3077 -33.9428 26.976 -33.9428 -30.6301 24.3033 26.9761 24.3033 0.244519 GPRESSAVG: 2408000 40.1465 -34.1291 27.3526 -33.6628 -30.5178 24.3889 26.827 24.8734 0.451782 TIMING: 2408000 CPU: 6270.83, 0.00255568/step Wall: 6270.83, 0.00255568/step, 5.38963 hours remaining, 211.222656 MB of memory in use. ENERGY: 2408000 591.8630 1753.9192 1739.5054 101.9683 -212236.5303 18182.3122 0.0000 0.0000 34331.0511 -155535.9110 297.7367 -189866.9622 -155441.5491 299.6238 -20.1553 14.1544 561454.5728 3.3074 3.3602 LDB: ============= START OF LOAD BALANCING ============== 6274.86 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6274.86 LDB: =============== DONE WITH MIGRATION ================ 6274.86 LDB: ============= START OF LOAD BALANCING ============== 6275.12 LDB: Largest compute 5786 load 0.025170 is 21.2% of average load 0.118944 LDB: Average compute 0.001339 is 1.1% of average load 0.118944 LDB: TIME 6275.12 LOAD: AVG 0.118944 MAX 0.166499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.805 MB LDB: TIME 6275.12 LOAD: AVG 0.118944 MAX 0.166499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.805 MB LDB: TIME 6275.12 LOAD: AVG 0.118944 MAX 0.166499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.805 MB LDB: ============== END OF LOAD BALANCING =============== 6275.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6275.13 PRESSURE: 2409000 91.0888 32.0126 -122.968 32.0127 86.2466 -2.72249 -122.968 -2.72155 78.7415 GPRESSURE: 2409000 94.9824 -14.1565 -120.628 138.754 136.827 44.0777 -52.5803 -37.5608 120.59 PRESSAVG: 2409000 29.5506 15.7703 5.39183 15.7703 -20.8792 -1.05089 5.3918 -1.05087 -8.71233 GPRESSAVG: 2409000 29.5173 16.5714 5.30388 14.9707 -20.7924 -1.04102 4.97564 -1.28537 -8.72501 TIMING: 2409000 CPU: 6273.4, 0.00257738/step Wall: 6273.4, 0.00257738/step, 5.43469 hours remaining, 210.722656 MB of memory in use. ENERGY: 2409000 592.0045 1782.3439 1728.1333 84.4358 -212201.3255 18243.3015 0.0000 0.0000 34648.0064 -155123.1001 300.4855 -189771.1064 -155023.7525 299.3035 85.3590 117.4667 560792.8848 -0.0136 -0.0000 WRITING COORDINATES TO DCD FILE MD.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: 2410000 -105.244 -42.9762 92.8862 -42.9755 -32.3542 -34.5801 92.8848 -34.5803 -106.932 GPRESSURE: 2410000 -84.1973 -57.868 66.3326 -79.3469 -7.3334 -36.6849 84.0348 -12.6674 -63.3595 PRESSAVG: 2410000 -24.5452 4.91739 2.09996 4.9174 8.38079 12.4982 2.09997 12.4982 16.6753 GPRESSAVG: 2410000 -24.5592 4.18453 2.46996 5.35886 8.08553 12.461 1.80874 12.717 16.8972 TIMING: 2410000 CPU: 6276.06, 0.00265416/step Wall: 6276.06, 0.00265416/step, 5.59586 hours remaining, 210.722656 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: 2410000 631.7593 1795.3160 1750.7264 106.9205 -212366.9428 18318.1794 0.0000 0.0000 34708.0298 -155056.0113 301.0060 -189764.0411 -154964.8933 299.9082 -81.5103 -51.6301 562691.0892 0.1703 0.1412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2410000 PRESSURE: 2411000 54.7377 -220.153 -130.362 -220.153 138.533 -4.5005 -130.363 -4.49766 -155.272 GPRESSURE: 2411000 91.3497 -185.812 -121.364 -207.671 155.976 13.3806 -75.8115 -4.65961 -106.182 PRESSAVG: 2411000 33.4559 5.27325 -4.1487 5.27329 -10.4479 2.32148 -4.14872 2.32147 -14.6564 GPRESSAVG: 2411000 33.3614 5.51408 -4.97638 5.43716 -10.3239 2.26858 -3.49704 2.33005 -14.5719 TIMING: 2411000 CPU: 6278.63, 0.00256843/step Wall: 6278.63, 0.00256843/step, 5.4144 hours remaining, 210.722656 MB of memory in use. ENERGY: 2411000 555.9197 1786.1404 1725.6427 101.8869 -211943.9289 18069.2499 0.0000 0.0000 34482.0870 -155223.0021 299.0465 -189705.0891 -155129.6995 299.7716 12.6663 47.0480 561992.4114 2.7839 2.8219 PRESSURE: 2412000 -305.606 169.177 48.5961 169.178 -17.5382 106.438 48.5966 106.438 -275.326 GPRESSURE: 2412000 -276.469 248.363 60.8345 103.343 56.5904 54.3886 98.2789 109.019 -274.166 PRESSAVG: 2412000 -7.19043 -8.47061 10.2977 -8.47063 10.6429 29.0129 10.2977 29.0129 -6.87394 GPRESSAVG: 2412000 -7.42441 -8.37188 10.3518 -8.81041 10.7392 28.9438 10.4133 28.9295 -6.84378 TIMING: 2412000 CPU: 6281.19, 0.00256555/step Wall: 6281.19, 0.00256555/step, 5.40761 hours remaining, 210.722656 MB of memory in use. ENERGY: 2412000 577.2857 1783.7784 1736.0023 111.6124 -211696.4468 17962.1818 0.0000 0.0000 34393.7611 -155131.8251 298.2805 -189525.5862 -155043.1837 299.2607 -199.4902 -164.6817 564166.4402 -1.1405 -1.1763 LDB: ============= START OF LOAD BALANCING ============== 6285.23 LDB: ============== END OF LOAD BALANCING =============== 6285.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6285.23 LDB: ============= START OF LOAD BALANCING ============== 6285.49 LDB: Largest compute 5786 load 0.025175 is 21.1% of average load 0.119089 LDB: Average compute 0.001339 is 1.1% of average load 0.119089 LDB: TIME 6285.49 LOAD: AVG 0.119089 MAX 0.16944 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.234 MB LDB: TIME 6285.49 LOAD: AVG 0.119089 MAX 0.16944 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.438 MB LDB: TIME 6285.49 LOAD: AVG 0.119089 MAX 0.16944 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6285.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6285.5 PRESSURE: 2413000 -203.387 76.2643 -114.219 76.2641 31.6159 30.6114 -114.218 30.6112 -70.74 GPRESSURE: 2413000 -149.821 3.08878 -134.882 125.45 19.5062 14.8727 -122.327 99.3435 -1.60462 PRESSAVG: 2413000 16.0365 -2.72055 0.506932 -2.72057 14.5622 -0.221264 0.506929 -0.221232 -27.4236 GPRESSAVG: 2413000 16.0482 -2.47583 0.73525 -2.3498 14.2439 -0.345107 0.323237 -0.122345 -27.2173 TIMING: 2413000 CPU: 6283.77, 0.00258104/step Wall: 6283.77, 0.00258104/step, 5.43955 hours remaining, 212.265625 MB of memory in use. ENERGY: 2413000 608.7949 1769.5004 1748.9295 101.6829 -212263.3147 18107.0067 0.0000 0.0000 34656.0067 -155271.3936 300.5549 -189927.4003 -155177.7648 299.4484 -80.8370 -43.9731 560130.0044 1.0584 1.0249 PRESSURE: 2414000 -125.928 -61.8227 41.0988 -61.8226 -85.3169 66.6771 41.0989 66.6773 96.3145 GPRESSURE: 2414000 -7.76775 -68.1508 -5.36794 -10.0538 -74.7316 72.7299 -5.67165 109.708 74.9096 PRESSAVG: 2414000 6.87291 18.5145 -27.3257 18.5145 -3.2991 34.2459 -27.3257 34.2459 -2.69627 GPRESSAVG: 2414000 6.79183 18.603 -27.4946 18.2639 -3.18525 34.456 -27.3899 34.418 -2.75003 TIMING: 2414000 CPU: 6286.34, 0.00256229/step Wall: 6286.34, 0.00256229/step, 5.39932 hours remaining, 212.265625 MB of memory in use. ENERGY: 2414000 581.1778 1781.6137 1753.5673 96.8568 -212496.5337 18299.3943 0.0000 0.0000 34364.8943 -155619.0296 298.0302 -189983.9239 -155525.2374 299.3270 -38.3101 -2.5299 561424.7991 0.2925 0.2855 PRESSURE: 2415000 156.962 201.842 -42.1369 201.842 -82.0709 -69.2283 -42.1359 -69.227 185.409 GPRESSURE: 2415000 150.872 114.861 -50.0809 217.194 66.2207 -5.27958 -34.262 -128.772 129.251 PRESSAVG: 2415000 12.3545 -24.8466 -9.66596 -24.8466 -10.5166 -13.0557 -9.66596 -13.0558 -13.9195 GPRESSAVG: 2415000 12.5309 -24.608 -9.53321 -24.9259 -10.5408 -13.135 -9.74834 -13.0335 -14.1566 TIMING: 2415000 CPU: 6288.9, 0.00256495/step Wall: 6288.9, 0.00256495/step, 5.40422 hours remaining, 212.265625 MB of memory in use. ENERGY: 2415000 587.9436 1787.0226 1743.6225 104.9018 -212779.9325 18441.7767 0.0000 0.0000 34490.3635 -155624.3017 299.1183 -190114.6652 -155532.9485 298.3775 86.7668 115.4480 559996.6106 -4.0272 -4.0555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2415000 WRITING COORDINATES TO DCD FILE MD.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 -51.6144 180.199 13.7336 180.199 157.376 22.0458 13.7331 22.0466 143.905 GPRESSURE: 2416000 -13.1239 134.019 -21.6357 176.206 158.899 29.5048 7.74873 43.0774 193.338 PRESSAVG: 2416000 55.242 15.2966 10.5297 15.2966 -30.8152 -20.0963 10.5297 -20.0963 -2.92508 GPRESSAVG: 2416000 55.1401 15.074 10.5242 15.463 -30.7376 -19.8875 10.4077 -20.8565 -2.69678 TIMING: 2416000 CPU: 6291.49, 0.00258791/step Wall: 6291.49, 0.00258791/step, 5.45186 hours remaining, 212.390625 MB of memory in use. ENERGY: 2416000 581.3295 1816.9997 1693.7530 104.2109 -212563.1141 18220.9183 0.0000 0.0000 34547.2781 -155598.6246 299.6119 -190145.9027 -155514.1832 298.6409 83.2224 113.0376 560763.9044 7.1672 7.2352 LDB: ============= START OF LOAD BALANCING ============== 6295.52 LDB: ============== END OF LOAD BALANCING =============== 6295.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6295.53 LDB: ============= START OF LOAD BALANCING ============== 6295.78 LDB: Largest compute 5786 load 0.024490 is 20.6% of average load 0.119042 LDB: Average compute 0.001340 is 1.1% of average load 0.119042 LDB: TIME 6295.79 LOAD: AVG 0.119042 MAX 0.166241 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.062 MB LDB: TIME 6295.79 LOAD: AVG 0.119042 MAX 0.166241 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.262 MB LDB: TIME 6295.79 LOAD: AVG 0.119042 MAX 0.166241 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.262 MB LDB: ============== END OF LOAD BALANCING =============== 6295.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6295.79 PRESSURE: 2417000 -51.6501 179.786 -61.2298 179.786 -256.865 -32.798 -61.2295 -32.7968 147.496 GPRESSURE: 2417000 4.85483 143.658 -30.1002 219.438 -193.854 -96.0548 -65.8495 -11.1626 136.296 PRESSAVG: 2417000 -17.0461 -15.5351 -13.8675 -15.5351 13.8925 12.6867 -13.8675 12.6867 6.15032 GPRESSAVG: 2417000 -17.1568 -15.6624 -14.0618 -15.4325 14.1196 12.6657 -13.8064 12.7359 6.19111 TIMING: 2417000 CPU: 6294.07, 0.0025791/step Wall: 6294.07, 0.0025791/step, 5.43259 hours remaining, 212.628906 MB of memory in use. ENERGY: 2417000 609.8998 1853.2767 1713.3239 90.5920 -212375.3541 18186.1764 0.0000 0.0000 34408.1560 -155513.9293 298.4054 -189922.0854 -155417.9221 298.7948 -53.6729 -17.5677 562236.4783 0.9989 1.0513 PRESSURE: 2418000 -6.97584 -108.441 104.135 -108.441 108.492 -32.8972 104.135 -32.8976 -216.109 GPRESSURE: 2418000 54.9939 9.04195 91.7841 -196.797 115.423 -6.09497 92.0947 -58.3702 -175.6 PRESSAVG: 2418000 9.83435 -9.53023 29.1245 -9.53023 -0.864338 19.4443 29.1245 19.4443 9.33395 GPRESSAVG: 2418000 10.0613 -9.37711 29.1096 -9.30895 -0.945852 19.5427 29.1359 19.5873 9.32545 TIMING: 2418000 CPU: 6296.63, 0.00256267/step Wall: 6296.63, 0.00256267/step, 5.39726 hours remaining, 212.832031 MB of memory in use. ENERGY: 2418000 590.0290 1775.5797 1742.3423 92.3779 -212312.7263 18218.5533 0.0000 0.0000 34276.4956 -155617.3485 297.2635 -189893.8441 -155525.8876 298.9584 -38.1973 -1.7277 562417.8952 6.1013 6.1470 PRESSURE: 2419000 -145.759 71.7002 -216.075 71.7004 -192.385 85.9361 -216.075 85.9359 -111.974 GPRESSURE: 2419000 -78.5581 31.2437 -103.632 81.3001 -157.833 52.6842 -259.974 20.4331 -108.755 PRESSAVG: 2419000 14.0126 17.3916 -6.37401 17.3916 -23.2722 -16.4963 -6.37398 -16.4962 5.16715 GPRESSAVG: 2419000 13.7781 17.0685 -6.43914 17.504 -23.102 -16.739 -6.17486 -16.0287 5.10965 TIMING: 2419000 CPU: 6299.2, 0.00256728/step Wall: 6299.2, 0.00256728/step, 5.40626 hours remaining, 212.832031 MB of memory in use. ENERGY: 2419000 619.7938 1775.4598 1698.7291 98.3171 -212137.1958 18034.6719 0.0000 0.0000 34290.5871 -155619.6369 297.3858 -189910.2241 -155525.3553 298.7927 -150.0393 -115.0489 561313.8997 -1.3642 -1.4048 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2420000 WRITING COORDINATES TO RESTART FILE AT STEP 2420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2420000 -7.36629 -39.8211 13.4374 -39.8201 18.682 -2.88255 13.4379 -2.88405 116.041 GPRESSURE: 2420000 10.244 45.9987 -68.142 -134.016 45.3015 77.928 101.901 -32.4202 179.653 PRESSAVG: 2420000 0.888174 -5.44155 -15.359 -5.44152 -30.2083 14.7299 -15.359 14.7299 29.6219 GPRESSAVG: 2420000 0.737565 -5.3091 -15.1073 -5.51398 -30.1219 15.0484 -15.3632 14.1031 29.6719 TIMING: 2420000 CPU: 6301.78, 0.00258336/step Wall: 6301.78, 0.00258336/step, 5.4394 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: 2420000 615.0101 1836.1950 1708.4877 100.3014 -212695.3779 18464.5626 0.0000 0.0000 34480.2141 -155490.6070 299.0303 -189970.8211 -155398.9012 298.8267 42.4523 78.3996 561079.8660 0.1006 0.0959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2420000 LDB: ============= START OF LOAD BALANCING ============== 6305.82 LDB: ============== END OF LOAD BALANCING =============== 6305.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6305.82 LDB: ============= START OF LOAD BALANCING ============== 6306.08 LDB: Largest compute 5786 load 0.023900 is 20.1% of average load 0.119044 LDB: Average compute 0.001342 is 1.1% of average load 0.119044 LDB: TIME 6306.08 LOAD: AVG 0.119044 MAX 0.168571 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.609 MB LDB: TIME 6306.08 LOAD: AVG 0.119044 MAX 0.168571 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.68 MB LDB: TIME 6306.08 LOAD: AVG 0.119044 MAX 0.168571 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6306.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6306.09 PRESSURE: 2421000 3.53107 99.2104 -22.5433 99.2102 -195.223 66.1141 -22.5434 66.1151 -50.1368 GPRESSURE: 2421000 -2.33905 103.959 15.4057 119.944 -148.794 10.2655 -113.35 14.6378 15.0181 PRESSAVG: 2421000 -6.80157 -15.4457 -29.8371 -15.4457 -8.74013 7.54816 -29.8372 7.54813 16.3637 GPRESSAVG: 2421000 -6.8054 -15.1643 -30.0166 -15.5842 -8.72734 7.35513 -30.4618 7.91232 16.4524 TIMING: 2421000 CPU: 6304.36, 0.00257698/step Wall: 6304.36, 0.00257698/step, 5.42526 hours remaining, 210.390625 MB of memory in use. ENERGY: 2421000 620.4574 1735.9715 1723.5878 108.8298 -212649.7093 18367.2735 0.0000 0.0000 34708.2708 -155385.3184 301.0081 -190093.5893 -155294.8634 298.8974 -80.6096 -45.3717 562620.5130 0.2740 0.3066 PRESSURE: 2422000 124.189 -171.98 27.31 -171.98 -28.3051 109.052 27.309 109.053 -6.76174 GPRESSURE: 2422000 135.332 -160.99 -29.136 -167.061 23.5027 198.82 16.414 90.713 8.45521 PRESSAVG: 2422000 24.7057 4.7298 -16.4926 4.72983 -25.7716 17.7577 -16.4926 17.7577 2.19238 GPRESSAVG: 2422000 24.811 4.46366 -16.5396 4.78523 -25.6452 18.1779 -15.7648 17.2659 2.22007 TIMING: 2422000 CPU: 6306.92, 0.00256291/step Wall: 6306.92, 0.00256291/step, 5.39493 hours remaining, 210.390625 MB of memory in use. ENERGY: 2422000 599.9552 1779.8377 1723.7843 98.0417 -212371.2010 18272.9040 0.0000 0.0000 34447.9965 -155448.6816 298.7509 -189896.6781 -155356.1343 299.4428 29.7072 55.7634 561479.5640 0.3755 0.4619 PRESSURE: 2423000 -45.943 -20.4898 -14.4776 -20.4899 -190.283 -93.1595 -14.4777 -93.1589 -179.307 GPRESSURE: 2423000 21.7532 -51.798 -56.8612 -125.851 -178.968 -8.61838 -0.286551 -111.472 -161.335 PRESSAVG: 2423000 2.83783 37.6963 7.60921 37.6963 21.9363 1.53494 7.60923 1.53492 -45.6566 GPRESSAVG: 2423000 3.06576 37.719 7.69705 37.5368 21.9362 1.21612 7.66654 2.05663 -45.7576 TIMING: 2423000 CPU: 6309.48, 0.00255572/step Wall: 6309.48, 0.00255572/step, 5.37908 hours remaining, 210.390625 MB of memory in use. ENERGY: 2423000 638.6253 1726.0185 1738.3378 102.9436 -212630.8403 18330.6976 0.0000 0.0000 34507.4317 -155586.7858 299.2663 -190094.2175 -155499.9048 298.6565 -138.5110 -106.1833 563641.0793 -6.9608 -6.9185 PRESSURE: 2424000 -13.7603 116.444 54.057 116.444 -36.0662 110.406 54.0561 110.407 -11.3181 GPRESSURE: 2424000 65.352 88.0339 66.1547 142.661 -49.7884 72.8911 9.78906 198.989 20.1262 PRESSAVG: 2424000 1.51773 -3.70371 14.418 -3.70373 -22.5867 -16.6306 14.418 -16.6305 7.2185 GPRESSAVG: 2424000 1.32763 -3.88908 14.4465 -3.36294 -22.615 -16.5453 13.9928 -17.2162 7.29727 TIMING: 2424000 CPU: 6312.03, 0.00255444/step Wall: 6312.03, 0.00255444/step, 5.37568 hours remaining, 210.390625 MB of memory in use. ENERGY: 2424000 598.7492 1777.3446 1743.7067 104.4883 -212462.0530 18295.6806 0.0000 0.0000 34392.3534 -155549.7303 298.2683 -189942.0837 -155459.8547 298.3603 -20.3815 11.8966 561502.2304 -4.6168 -4.6634 LDB: ============= START OF LOAD BALANCING ============== 6316.06 LDB: ============== END OF LOAD BALANCING =============== 6316.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6316.07 LDB: ============= START OF LOAD BALANCING ============== 6316.32 LDB: Largest compute 5786 load 0.024145 is 20.3% of average load 0.119084 LDB: Average compute 0.001348 is 1.1% of average load 0.119084 LDB: TIME 6316.32 LOAD: AVG 0.119084 MAX 0.165879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.004 MB LDB: TIME 6316.32 LOAD: AVG 0.119084 MAX 0.165879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.207 MB LDB: TIME 6316.32 LOAD: AVG 0.119084 MAX 0.165879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6316.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6316.33 WRITING COORDINATES TO DCD FILE MD.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: 2425000 -156.96 41.9214 162.381 41.9211 -16.5094 -18.1261 162.381 -18.1248 12.884 GPRESSURE: 2425000 -104.99 42.1611 161.714 72.4273 -34.4158 -44.4997 213.211 -61.5047 84.878 PRESSAVG: 2425000 -21.1041 -1.09894 4.03458 -1.09897 17.4651 -6.16904 4.03461 -6.16901 5.65605 GPRESSAVG: 2425000 -20.9781 -0.673666 3.79402 -1.68164 17.4322 -6.54654 4.37663 -5.73263 5.46926 TIMING: 2425000 CPU: 6316.66, 0.00462392/step Wall: 6316.66, 0.00462392/step, 9.72949 hours remaining, 211.558594 MB of memory in use. ENERGY: 2425000 609.0897 1797.1304 1727.3111 102.5047 -212559.4279 18246.8569 0.0000 0.0000 34670.2235 -155406.3117 300.6782 -190076.5351 -155312.2361 299.0659 -53.5283 -18.1759 562522.5626 0.6723 0.6411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2425000 PRESSURE: 2426000 -121.129 45.1895 -238.63 45.1893 -229.449 -103.63 -238.63 -103.631 118.457 GPRESSURE: 2426000 -36.5323 153.143 -136.612 -6.0107 -181.364 -127.104 -287.686 -163.086 75.45 PRESSAVG: 2426000 -13.2801 4.43082 -8.64739 4.43085 12.5638 -1.87681 -8.64739 -1.87687 6.50905 GPRESSAVG: 2426000 -13.5634 4.7546 -9.07364 4.27844 12.8628 -1.80285 -8.68944 -1.97713 6.49681 TIMING: 2426000 CPU: 6319.22, 0.00256001/step Wall: 6319.22, 0.00256001/step, 5.38598 hours remaining, 211.558594 MB of memory in use. ENERGY: 2426000 612.2091 1806.4438 1747.1610 99.7207 -212582.8187 18282.9037 0.0000 0.0000 34335.5833 -155698.7972 297.7760 -190034.3805 -155613.7132 298.6228 -77.3738 -47.4819 561852.2398 1.9309 1.9321 PRESSURE: 2427000 -156.712 84.8609 67.0885 84.8603 43.0285 -46.8971 67.0883 -46.8969 -12.5509 GPRESSURE: 2427000 -123.389 63.7383 36.0227 91.0394 58.3083 -81.6957 105.705 -70.4371 34.8104 PRESSAVG: 2427000 24.4221 21.7671 18.0452 21.7671 -20.1951 -26.2855 18.0452 -26.2855 -0.674171 GPRESSAVG: 2427000 24.7125 21.1645 18.9235 22.189 -20.4792 -26.3479 18.115 -26.2718 -0.7343 TIMING: 2427000 CPU: 6321.78, 0.00256626/step Wall: 6321.78, 0.00256626/step, 5.39842 hours remaining, 211.558594 MB of memory in use. ENERGY: 2427000 605.6772 1743.4004 1736.6841 106.9099 -212466.1296 18194.7119 0.0000 0.0000 34595.5041 -155483.2421 300.0302 -190078.7462 -155391.1152 298.6050 -42.0781 -10.0902 562145.8987 1.1843 1.1664 PRESSURE: 2428000 104.706 -61.2918 68.505 -61.2913 142.827 161.593 68.5047 161.593 121.122 GPRESSURE: 2428000 221.888 -38.5264 32.7925 -24.9966 165.109 171.502 34.4341 183.402 78.7451 PRESSAVG: 2428000 -34.1632 -8.19129 11.2436 -8.19127 36.3212 -30.6709 11.2436 -30.6709 -3.8669 GPRESSAVG: 2428000 -34.2215 -7.9477 10.9946 -8.0872 36.2581 -30.3676 11.0814 -30.9836 -3.69601 TIMING: 2428000 CPU: 6324.35, 0.00256666/step Wall: 6324.35, 0.00256666/step, 5.39854 hours remaining, 211.558594 MB of memory in use. ENERGY: 2428000 529.2653 1775.1622 1763.6554 104.7650 -212367.0978 18282.8907 0.0000 0.0000 34477.8981 -155433.4611 299.0102 -189911.3592 -155338.3782 298.9168 122.8848 155.2472 562185.1892 -0.5696 -0.5531 LDB: ============= START OF LOAD BALANCING ============== 6328.39 LDB: ============== END OF LOAD BALANCING =============== 6328.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6328.39 LDB: ============= START OF LOAD BALANCING ============== 6328.65 LDB: Largest compute 5786 load 0.024293 is 20.4% of average load 0.119008 LDB: Average compute 0.001343 is 1.1% of average load 0.119008 LDB: TIME 6328.65 LOAD: AVG 0.119008 MAX 0.165669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 6328.65 LOAD: AVG 0.119008 MAX 0.165669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.926 MB LDB: TIME 6328.65 LOAD: AVG 0.119008 MAX 0.165669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.926 MB LDB: ============== END OF LOAD BALANCING =============== 6328.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6328.66 PRESSURE: 2429000 -203.387 -213.356 -40.2201 -213.356 -88.5841 46.6675 -40.221 46.6687 195.323 GPRESSURE: 2429000 -202.903 -227.582 -58.6745 -157.904 -7.40172 49.0659 -24.2728 49.265 203.089 PRESSAVG: 2429000 1.67815 -10.7655 20.5539 -10.7655 -30.6445 17.885 20.5539 17.885 30.5561 GPRESSAVG: 2429000 1.43676 -10.1382 20.5215 -11.3526 -30.4597 17.6767 20.4451 18.1944 30.3361 TIMING: 2429000 CPU: 6326.93, 0.00257968/step Wall: 6326.93, 0.00257968/step, 5.42522 hours remaining, 210.210938 MB of memory in use. ENERGY: 2429000 604.7092 1742.5811 1756.7641 100.3071 -212585.5014 18170.4541 0.0000 0.0000 34362.9875 -155847.6982 298.0136 -190210.6857 -155761.1060 298.7360 -32.2160 -2.4054 560589.0583 0.5299 0.4377 PRESSURE: 2430000 56.3325 139.827 119.849 139.827 137.108 -21.1038 119.848 -21.1047 94.5029 GPRESSURE: 2430000 79.6854 149.061 121.163 87.246 185.456 38.9322 52.8657 -8.64194 119.372 PRESSAVG: 2430000 42.6872 -19.4153 -6.90124 -19.4153 2.84914 8.79651 -6.90125 8.79654 -45.7989 GPRESSAVG: 2430000 42.6303 -20.2983 -6.80937 -19.0991 2.67397 8.8526 -7.00831 8.44666 -45.6881 TIMING: 2430000 CPU: 6329.5, 0.00257441/step Wall: 6329.5, 0.00257441/step, 5.41341 hours remaining, 210.210938 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: 2430000 598.7465 1814.6066 1729.2823 103.7122 -212931.3915 18514.5585 0.0000 0.0000 34310.7863 -155859.6991 297.5609 -190170.4853 -155763.8951 298.2309 95.9810 128.1712 561530.2252 -0.0875 -0.1279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2430000 WRITING COORDINATES TO DCD FILE MD.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 295.985 -30.8475 -30.4737 -30.8488 71.2487 31.2868 -30.4737 31.2876 194.664 GPRESSURE: 2431000 375.904 -40.5425 18.5614 -46.9718 46.6843 -25.2501 -91.7368 48.5853 231.701 PRESSAVG: 2431000 -26.4419 -42.457 0.469559 -42.457 15.6702 12.6447 0.469549 12.6447 20.2862 GPRESSAVG: 2431000 -26.219 -42.4586 0.534117 -42.3277 15.8934 11.7655 0.596404 13.2486 20.2502 TIMING: 2431000 CPU: 6332.11, 0.00260304/step Wall: 6332.11, 0.00260304/step, 5.4729 hours remaining, 210.210938 MB of memory in use. ENERGY: 2431000 615.8278 1851.7805 1736.9265 96.7505 -212665.3272 18596.3044 0.0000 0.0000 34398.8640 -155368.8734 298.3248 -189767.7374 -155281.2158 298.7325 187.2994 218.0965 561912.6463 3.1715 3.3082 PRESSURE: 2432000 -178.205 121.796 -101.809 121.794 -12.4261 -45.9371 -101.809 -45.9357 161.046 GPRESSURE: 2432000 -53.8755 179.785 -86.5006 68.0541 -29.7675 20.7651 -95.6006 -109.799 146.535 PRESSAVG: 2432000 -33.9199 -20.6698 -29.3842 -20.6698 9.97623 -26.1261 -29.3841 -26.1261 39.1567 GPRESSAVG: 2432000 -34.0505 -20.5448 -29.5084 -20.6748 10.3668 -25.6867 -29.0943 -27.0496 38.8324 TIMING: 2432000 CPU: 6334.67, 0.00256696/step Wall: 6334.67, 0.00256696/step, 5.39632 hours remaining, 210.210938 MB of memory in use. ENERGY: 2432000 602.3383 1789.3795 1744.0025 98.9986 -212293.9467 18206.6298 0.0000 0.0000 34465.5139 -155387.0841 298.9028 -189852.5980 -155288.7259 299.0810 -9.8614 20.9640 561207.0300 5.0710 5.0496 LDB: ============= START OF LOAD BALANCING ============== 6338.71 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6338.71 LDB: =============== DONE WITH MIGRATION ================ 6338.71 LDB: ============= START OF LOAD BALANCING ============== 6338.97 LDB: Largest compute 5786 load 0.022559 is 19.0% of average load 0.119020 LDB: Average compute 0.001338 is 1.1% of average load 0.119020 LDB: TIME 6338.97 LOAD: AVG 0.11902 MAX 0.164763 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 6338.97 LOAD: AVG 0.11902 MAX 0.164763 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.926 MB LDB: TIME 6338.97 LOAD: AVG 0.11902 MAX 0.164763 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6338.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6338.98 PRESSURE: 2433000 -379.487 36.462 87.4709 36.4621 -265.087 36.2762 87.4718 36.2778 -281.683 GPRESSURE: 2433000 -350.464 96.6145 114.112 -88.2573 -229.978 52.2193 86.8795 32.6974 -246.699 PRESSAVG: 2433000 -37.8455 13.8017 36.2165 13.8017 -6.33569 -6.60832 36.2164 -6.60826 52.0886 GPRESSAVG: 2433000 -37.6735 13.5558 36.2284 13.5017 -6.46042 -6.98048 35.9482 -6.08346 52.1717 TIMING: 2433000 CPU: 6337.25, 0.0025815/step Wall: 6337.25, 0.0025815/step, 5.42617 hours remaining, 212.261719 MB of memory in use. ENERGY: 2433000 595.4330 1705.7270 1739.7744 104.7647 -211845.9741 17903.3619 0.0000 0.0000 34638.0057 -155158.9074 300.3987 -189796.9131 -155066.5813 299.7312 -308.7527 -275.7139 563212.7815 2.6358 2.6793 PRESSURE: 2434000 -118.161 -114.847 87.7727 -114.848 -206.844 -55.6432 87.7733 -55.6443 -66.8999 GPRESSURE: 2434000 -150.28 -185.681 117.202 -88.7255 -132.75 9.14431 68.6301 -27.833 -16.9512 PRESSAVG: 2434000 -7.63709 -16.3802 -3.13841 -16.3802 -14.4244 11.3506 -3.13843 11.3506 16.2157 GPRESSAVG: 2434000 -7.701 -15.9301 -3.2622 -16.6536 -14.555 11.7064 -3.13631 11.2493 16.3629 TIMING: 2434000 CPU: 6339.82, 0.00257131/step Wall: 6339.82, 0.00257131/step, 5.40404 hours remaining, 212.332031 MB of memory in use. ENERGY: 2434000 564.5053 1743.0439 1750.5012 108.6927 -212348.6447 18082.5648 0.0000 0.0000 34671.7509 -155427.5859 300.6914 -190099.3368 -155334.5567 299.4697 -130.6352 -99.9937 562973.6472 -1.9486 -1.9644 PRESSURE: 2435000 -94.8795 30.8645 -63.6666 30.8643 44.653 -139.964 -63.6656 -139.964 40.9748 GPRESSURE: 2435000 -37.6077 52.7917 -44.2847 -2.69929 68.3704 -233.511 -143.653 -72.5135 55.7874 PRESSAVG: 2435000 -15.2771 0.403471 18.9046 0.403473 -11.3277 -13.0372 18.9045 -13.0372 31.7846 GPRESSAVG: 2435000 -15.0837 -0.00110669 18.6291 0.945146 -11.4306 -13.2002 19.204 -13.0311 31.8951 TIMING: 2435000 CPU: 6342.39, 0.00256772/step Wall: 6342.39, 0.00256772/step, 5.39579 hours remaining, 212.332031 MB of memory in use. ENERGY: 2435000 584.7154 1774.7312 1706.5534 93.4729 -212152.1219 18217.5373 0.0000 0.0000 34503.0424 -155272.0693 299.2283 -189775.1117 -155182.6452 299.4610 -3.0839 28.8500 562727.4762 1.7266 1.7936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2435000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2435000 WRITING COORDINATES TO RESTART FILE AT STEP 2435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2436000 145.218 24.185 121.942 24.1857 79.9861 107.302 121.943 107.303 137.938 GPRESSURE: 2436000 156.067 51.1055 164.49 -55.3319 92.1102 79.222 162.45 99.1268 215.422 PRESSAVG: 2436000 -30.347 3.89532 29.7371 3.89531 10.8862 17.6733 29.7371 17.6732 31.5464 GPRESSAVG: 2436000 -30.6808 4.96443 30.0091 2.85482 10.9622 18.1307 29.7111 17.4182 31.6127 TIMING: 2436000 CPU: 6345.28, 0.00289224/step Wall: 6345.28, 0.00289224/step, 6.07692 hours remaining, 212.332031 MB of memory in use. ENERGY: 2436000 593.6111 1718.4496 1748.9282 90.9090 -212401.2294 18447.8383 0.0000 0.0000 34833.5053 -154967.9880 302.0942 -189801.4933 -154874.2675 299.5249 121.0475 154.5331 561215.4554 4.0286 3.9647 LDB: ============= START OF LOAD BALANCING ============== 6349.32 LDB: ============== END OF LOAD BALANCING =============== 6349.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6349.32 LDB: ============= START OF LOAD BALANCING ============== 6349.58 LDB: Largest compute 5786 load 0.024177 is 20.3% of average load 0.118993 LDB: Average compute 0.001345 is 1.1% of average load 0.118993 LDB: TIME 6349.59 LOAD: AVG 0.118993 MAX 0.164438 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.93 MB LDB: TIME 6349.59 LOAD: AVG 0.118993 MAX 0.164438 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: TIME 6349.59 LOAD: AVG 0.118993 MAX 0.164438 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: ============== END OF LOAD BALANCING =============== 6349.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6349.59 PRESSURE: 2437000 4.43183 -70.5856 252.303 -70.5855 175.86 -56.9461 252.303 -56.9456 -16.6217 GPRESSURE: 2437000 20.612 -87.778 160.304 -14.0104 295.248 -19.1987 243.575 -54.4048 -52.9597 PRESSAVG: 2437000 6.68662 -28.375 0.850611 -28.3751 -22.4295 -13.2055 0.850614 -13.2056 42.0707 GPRESSAVG: 2437000 6.87209 -29.7324 1.08237 -27.7553 -22.5054 -13.4727 0.700792 -12.8203 41.8817 TIMING: 2437000 CPU: 6347.87, 0.00258792/step Wall: 6347.87, 0.00258792/step, 5.43679 hours remaining, 212.121094 MB of memory in use. ENERGY: 2437000 575.8606 1763.2492 1735.3199 95.3580 -212374.6008 18409.6381 0.0000 0.0000 34623.2052 -155171.9698 300.2704 -189795.1751 -155073.5286 299.7828 54.5566 87.6334 563161.2480 8.7759 8.7495 PRESSURE: 2438000 -241.197 -8.15802 -54.765 -8.15771 41.9894 -180.594 -54.7665 -180.594 198.291 GPRESSURE: 2438000 -174.297 54.4608 -117.068 -20.2063 113.612 -147.004 -67.0408 -163.508 167.577 PRESSAVG: 2438000 -29.7857 -23.8295 -8.82547 -23.8295 -10.2447 8.04663 -8.82546 8.04669 31.0388 GPRESSAVG: 2438000 -29.911 -23.3357 -8.8327 -23.8303 -10.2833 8.28819 -8.8078 8.25422 31.183 TIMING: 2438000 CPU: 6350.44, 0.00257127/step Wall: 6350.44, 0.00257127/step, 5.4011 hours remaining, 212.261719 MB of memory in use. ENERGY: 2438000 620.6753 1801.6525 1742.4652 126.2429 -212338.9000 18324.1048 0.0000 0.0000 34736.2955 -154987.4639 301.2512 -189723.7594 -154890.9287 299.7756 -0.3053 35.6307 563072.7208 -2.9972 -3.0037 PRESSURE: 2439000 -110.209 -65.9737 15.5956 -65.9732 -158.347 -71.6014 15.5944 -71.6012 -149.241 GPRESSURE: 2439000 -87.9466 47.3055 -69.6961 -147.739 -91.5445 -118.444 27.1198 -4.69197 -128.951 PRESSAVG: 2439000 26.6247 15.2601 4.27755 15.2601 17.8605 -14.4183 4.27757 -14.4183 -41.0949 GPRESSAVG: 2439000 26.4507 15.2878 4.27215 15.1678 17.724 -14.4031 4.17525 -14.9854 -40.7624 TIMING: 2439000 CPU: 6353.01, 0.00256574/step Wall: 6353.01, 0.00256574/step, 5.38877 hours remaining, 212.261719 MB of memory in use. ENERGY: 2439000 621.9374 1755.1265 1761.8224 98.8379 -212346.2997 18217.1136 0.0000 0.0000 34514.5366 -155376.9253 299.3280 -189891.4619 -155276.0098 299.7227 -139.2657 -102.8141 559877.7375 1.1301 1.1374 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 2440000 -229.98 112.295 128.579 112.296 42.5065 46.3356 128.579 46.3348 150.917 GPRESSURE: 2440000 -174.779 87.9901 118.23 0.250264 45.3397 66.2129 128.228 89.3462 206.382 PRESSAVG: 2440000 -12.1443 -18.5246 38.3041 -18.5246 -24.2797 14.8188 38.3041 14.8188 32.8001 GPRESSAVG: 2440000 -12.1531 -18.5393 38.5459 -18.758 -24.2521 14.6805 38.5564 15.678 32.6832 TIMING: 2440000 CPU: 6355.63, 0.00261807/step Wall: 6355.63, 0.00261807/step, 5.49794 hours remaining, 212.261719 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: 2440000 586.2005 1862.7352 1717.2585 118.6365 -212227.0642 18114.8140 0.0000 0.0000 34592.0477 -155235.3718 300.0002 -189827.4194 -155142.8960 299.4682 -12.1856 25.6477 560358.1769 -1.2080 -1.2406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2440000 LDB: ============= START OF LOAD BALANCING ============== 6359.66 LDB: ============== END OF LOAD BALANCING =============== 6359.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6359.67 LDB: ============= START OF LOAD BALANCING ============== 6359.92 LDB: Largest compute 5786 load 0.026275 is 22.1% of average load 0.118966 LDB: Average compute 0.001335 is 1.1% of average load 0.118966 LDB: TIME 6359.93 LOAD: AVG 0.118966 MAX 0.166695 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.164 MB LDB: TIME 6359.93 LOAD: AVG 0.118966 MAX 0.166695 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.164 MB LDB: TIME 6359.93 LOAD: AVG 0.118966 MAX 0.166695 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6359.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6359.93 PRESSURE: 2441000 77.2329 228.109 82.1101 228.11 100.517 61.4928 82.1098 61.4942 251.868 GPRESSURE: 2441000 112.323 187.474 110.873 148.782 113.863 73.5008 65.0698 35.4419 301.218 PRESSAVG: 2441000 -33.7291 -5.27101 10.4037 -5.271 -31.3949 6.42972 10.4037 6.4297 49.0417 GPRESSAVG: 2441000 -33.6009 -5.55703 9.95255 -5.15427 -31.6 6.30716 10.5062 5.69552 48.9703 TIMING: 2441000 CPU: 6358.2, 0.00257259/step Wall: 6358.2, 0.00257259/step, 5.40172 hours remaining, 211.234375 MB of memory in use. ENERGY: 2441000 591.3483 1858.4878 1747.9612 98.3858 -212629.7957 18561.2178 0.0000 0.0000 34700.3781 -155072.0166 300.9397 -189772.3948 -154973.6407 300.1108 143.2061 175.8015 562327.7617 -5.3608 -5.4102 PRESSURE: 2442000 -153.704 59.1419 -40.8937 59.1421 -381.644 21.8103 -40.8943 21.8093 -156.831 GPRESSURE: 2442000 -230.532 70.5916 -51.948 107.703 -257.318 22.5802 -27.3891 48.7953 -121.305 PRESSAVG: 2442000 30.4265 6.03912 -6.38762 6.03909 3.64411 -31.5508 -6.38761 -31.5508 -36.9192 GPRESSAVG: 2442000 30.1751 6.3615 -6.50143 5.61428 4.0222 -31.6194 -6.25128 -30.8932 -37.0335 TIMING: 2442000 CPU: 6360.77, 0.00256673/step Wall: 6360.77, 0.00256673/step, 5.3887 hours remaining, 211.437500 MB of memory in use. ENERGY: 2442000 593.8058 1847.4454 1700.3864 111.8316 -212094.3003 17875.0707 0.0000 0.0000 34671.7838 -155293.9765 300.6917 -189965.7603 -155201.2307 299.6356 -230.7263 -203.0515 560936.9984 -0.9495 -0.9454 PRESSURE: 2443000 290.72 -26.7691 63.7235 -26.7685 184.614 -59.8375 63.7241 -59.8379 131.867 GPRESSURE: 2443000 291.97 -24.4728 105.63 -53.6915 218.867 -28.921 -7.73073 -0.150373 206.858 PRESSAVG: 2443000 -3.48517 15.6862 -13.0917 15.6862 17.6933 6.84632 -13.0917 6.8463 3.13983 GPRESSAVG: 2443000 -3.42992 15.7598 -12.6225 15.7006 17.4179 6.51923 -13.7655 6.7412 3.14848 TIMING: 2443000 CPU: 6363.33, 0.0025616/step Wall: 6363.33, 0.0025616/step, 5.37723 hours remaining, 211.437500 MB of memory in use. ENERGY: 2443000 585.7453 1757.8166 1721.8728 110.3364 -212596.9283 18490.3151 0.0000 0.0000 34491.6144 -155439.2277 299.1292 -189930.8421 -155346.5480 299.5368 202.4004 239.2316 560360.9260 5.7827 5.7121 PRESSURE: 2444000 111.653 52.111 3.07914 52.1104 69.4432 -13.2585 3.07964 -13.2607 227.06 GPRESSURE: 2444000 140.262 -45.195 69.8095 19.8816 65.6659 63.9684 1.18084 -79.1638 298.22 PRESSAVG: 2444000 12.7218 -8.46608 -11.0646 -8.46612 0.181107 13.9799 -11.0646 13.9799 9.68875 GPRESSAVG: 2444000 12.7407 -8.68093 -10.8636 -8.59378 0.359968 14.1968 -10.8074 14.2459 9.4522 TIMING: 2444000 CPU: 6365.89, 0.00255732/step Wall: 6365.89, 0.00255732/step, 5.36752 hours remaining, 211.437500 MB of memory in use. ENERGY: 2444000 606.1903 1801.4287 1743.4287 106.3249 -212506.8284 18423.0556 0.0000 0.0000 34433.9144 -155392.4859 298.6288 -189826.4002 -155302.7024 299.0269 136.0521 168.0493 561946.1382 7.5306 7.5176 LDB: ============= START OF LOAD BALANCING ============== 6369.92 LDB: ============== END OF LOAD BALANCING =============== 6369.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6369.92 LDB: ============= START OF LOAD BALANCING ============== 6370.18 LDB: Largest compute 5786 load 0.024007 is 20.2% of average load 0.118996 LDB: Average compute 0.001335 is 1.1% of average load 0.118996 LDB: TIME 6370.18 LOAD: AVG 0.118996 MAX 0.166212 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.004 MB LDB: TIME 6370.18 LOAD: AVG 0.118996 MAX 0.166212 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.07 MB LDB: TIME 6370.18 LOAD: AVG 0.118996 MAX 0.166212 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6370.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6370.19 WRITING COORDINATES TO DCD FILE MD.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: 2445000 207.409 83.8196 -185.821 83.8205 -87.9136 52.8472 -185.82 52.8469 -16.8109 GPRESSURE: 2445000 193.589 46.5776 -172.79 63.7905 -22.5618 15.5422 -163.648 23.0031 28.593 PRESSAVG: 2445000 -3.78539 -22.7844 0.903563 -22.7844 -12.7156 13.8961 0.903563 13.896 24.1006 GPRESSAVG: 2445000 -3.65669 -22.8419 0.579835 -22.4102 -12.7694 13.808 1.13686 13.7431 24.1074 TIMING: 2445000 CPU: 6368.51, 0.00262602/step Wall: 6368.51, 0.00262602/step, 5.511 hours remaining, 211.492188 MB of memory in use. ENERGY: 2445000 601.6813 1808.1241 1732.6516 93.5664 -212612.6586 18441.2227 0.0000 0.0000 34540.8731 -155394.5395 299.5564 -189935.4126 -155306.2937 299.1430 34.2281 66.5400 561330.6258 2.5332 2.5604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2445000 PRESSURE: 2446000 -245.569 100.814 -119.398 100.815 154.494 94.7321 -119.397 94.7327 -32.7708 GPRESSURE: 2446000 -233.652 99.8365 -94.1077 66.1976 187.496 84.2077 -101.12 139.532 30.0213 PRESSAVG: 2446000 -4.94082 23.0405 -15.7347 23.0405 10.8719 -12.3228 -15.7347 -12.3228 -10.6288 GPRESSAVG: 2446000 -5.11995 22.9746 -15.7053 22.903 11.0493 -11.8891 -15.5169 -12.384 -10.4641 TIMING: 2446000 CPU: 6371.07, 0.00256104/step Wall: 6371.07, 0.00256104/step, 5.37392 hours remaining, 211.492188 MB of memory in use. ENERGY: 2446000 601.0630 1764.1270 1753.0200 102.4011 -212257.7994 18225.6187 0.0000 0.0000 34546.7784 -155264.7913 299.6076 -189811.5697 -155178.0697 299.1215 -41.2819 -5.3780 561568.4634 -1.5659 -1.5116 PRESSURE: 2447000 268.848 -91.2793 -24.0712 -91.2795 203.094 -50.5826 -24.0709 -50.5829 -45.8282 GPRESSURE: 2447000 297.972 -108.065 -6.36362 -131.16 220.585 14.4471 -41.2819 -60.6996 4.94925 PRESSAVG: 2447000 -24.7026 -9.5413 3.59776 -9.54128 11.4383 -25.0449 3.59777 -25.0449 14.6886 GPRESSAVG: 2447000 -24.3787 -8.81604 4.37955 -10.079 11.1228 -25.1106 2.88605 -24.9036 14.7548 TIMING: 2447000 CPU: 6373.63, 0.00255825/step Wall: 6373.63, 0.00255825/step, 5.36735 hours remaining, 211.492188 MB of memory in use. ENERGY: 2447000 547.0439 1783.0155 1729.5171 103.1986 -212351.5353 18182.6384 0.0000 0.0000 34324.8984 -155681.2234 297.6833 -190006.1218 -155589.5868 298.7314 142.0380 174.5022 559312.9689 0.4748 0.4996 PRESSURE: 2448000 -516.49 164.071 -26.4746 164.072 -128.212 26.3408 -26.4752 26.3417 -282.014 GPRESSURE: 2448000 -469.873 94.8498 -44.014 177.991 -103.211 136.844 -56.8225 -36.3055 -245.662 PRESSAVG: 2448000 24.1031 30.2419 2.01471 30.2419 33.3527 -26.277 2.01474 -26.277 -53.084 GPRESSAVG: 2448000 24.1425 29.8547 1.35619 30.3142 33.5515 -26.419 2.42226 -26.0192 -53.2652 TIMING: 2448000 CPU: 6376.2, 0.00256476/step Wall: 6376.2, 0.00256476/step, 5.38029 hours remaining, 211.492188 MB of memory in use. ENERGY: 2448000 592.4056 1752.4329 1731.0100 100.2736 -211890.8878 17775.4108 0.0000 0.0000 34304.9968 -155634.3582 297.5107 -189939.3550 -155546.8690 298.6201 -308.9054 -272.9153 562497.9079 1.4573 1.4763 LDB: ============= START OF LOAD BALANCING ============== 6380.23 LDB: ============== END OF LOAD BALANCING =============== 6380.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6380.24 LDB: ============= START OF LOAD BALANCING ============== 6380.49 LDB: Largest compute 5786 load 0.024868 is 20.9% of average load 0.119086 LDB: Average compute 0.001339 is 1.1% of average load 0.119086 LDB: TIME 6380.5 LOAD: AVG 0.119086 MAX 0.164817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.262 MB LDB: TIME 6380.5 LOAD: AVG 0.119086 MAX 0.164817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 6380.5 LOAD: AVG 0.119086 MAX 0.164817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: ============== END OF LOAD BALANCING =============== 6380.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6380.5 PRESSURE: 2449000 -203.738 -65.2129 56.3108 -65.2126 -43.2637 -76.2622 56.3106 -76.2624 -179.254 GPRESSURE: 2449000 -202.497 -93.8005 106.137 -26.5569 22.6079 -138.374 -42.7173 -23.3931 -147.15 PRESSAVG: 2449000 12.653 -2.12104 -0.254471 -2.12103 2.31902 -11.4989 -0.254492 -11.4989 -0.161852 GPRESSAVG: 2449000 12.6273 -1.95447 -0.722137 -2.21843 2.39108 -11.5179 0.0396847 -11.8424 -0.286305 TIMING: 2449000 CPU: 6378.78, 0.00257966/step Wall: 6378.78, 0.00257966/step, 5.41084 hours remaining, 213.035156 MB of memory in use. ENERGY: 2449000 623.1325 1789.4699 1719.3656 94.3501 -211984.3983 17976.4388 0.0000 0.0000 34681.7858 -155099.8557 300.7784 -189781.6415 -155002.1760 299.8228 -142.0854 -109.0130 562193.4573 4.9367 4.9107 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2450000 WRITING COORDINATES TO RESTART FILE AT STEP 2450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2450000 -137.353 1.70023 -175.912 1.70055 213.429 67.5057 -175.912 67.5074 216.119 GPRESSURE: 2450000 -143.051 84.5938 -134.457 -16.7237 260.128 128.355 -251.127 39.7788 274.588 PRESSAVG: 2450000 1.79589 -0.798662 -1.93282 -0.798662 -42.9315 -16.2885 -1.93282 -16.2886 22.9996 GPRESSAVG: 2450000 1.53995 -0.994224 -2.02328 -0.641216 -42.7074 -16.1281 -2.068 -16.365 23.0337 TIMING: 2450000 CPU: 6381.36, 0.00258146/step Wall: 6381.36, 0.00258146/step, 5.41389 hours remaining, 213.226562 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: 2450000 630.3122 1789.8444 1721.9880 91.5155 -212233.9659 18377.4367 0.0000 0.0000 34503.9879 -155118.8813 299.2365 -189622.8692 -155018.6397 300.4249 97.3985 130.5548 561626.4610 -6.0453 -6.0446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2450000 PRESSURE: 2451000 -97.6364 145.472 -96.468 145.472 -175.872 -87.203 -96.4679 -87.2033 2.4733 GPRESSURE: 2451000 -34.5638 16.0951 -47.8285 142.18 -186.882 -88.3474 -111.639 -99.7433 60.1292 PRESSAVG: 2451000 -1.3988 14.3123 20.1757 14.3124 -4.56846 -4.72319 20.1757 -4.72314 16.283 GPRESSAVG: 2451000 -1.36091 14.0839 20.4219 14.1157 -4.67286 -5.14997 20.3435 -4.0774 16.2599 TIMING: 2451000 CPU: 6383.92, 0.00256403/step Wall: 6383.92, 0.00256403/step, 5.37662 hours remaining, 213.226562 MB of memory in use. ENERGY: 2451000 634.2514 1768.4206 1749.3889 99.5518 -212217.1511 18154.3524 0.0000 0.0000 34475.8131 -155335.3730 298.9921 -189811.1861 -155241.8300 299.6944 -90.3449 -53.7721 561479.0815 3.4386 3.4087 PRESSURE: 2452000 49.5613 112.139 29.2251 112.14 -282.111 -12.4263 29.2259 -12.4267 -75.9502 GPRESSURE: 2452000 74.3453 56.8858 70.7007 99.4191 -220.264 -28.9786 2.85387 -43.1283 -58.8873 PRESSAVG: 2452000 -1.07884 17.2201 5.64457 17.2201 -32.237 -7.71421 5.64457 -7.71417 41.7354 GPRESSAVG: 2452000 -1.11937 17.2387 5.58597 17.172 -31.9568 -7.03494 5.60593 -8.46506 41.6438 TIMING: 2452000 CPU: 6386.48, 0.00256121/step Wall: 6386.48, 0.00256121/step, 5.37 hours remaining, 213.226562 MB of memory in use. ENERGY: 2452000 594.6359 1809.3675 1736.3990 98.7444 -212514.9452 18176.5685 0.0000 0.0000 34718.7276 -155380.5024 301.0988 -190099.2300 -155284.8198 299.2825 -102.8334 -68.2687 561435.9305 2.8065 2.8559 LDB: ============= START OF LOAD BALANCING ============== 6390.52 LDB: ============== END OF LOAD BALANCING =============== 6390.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6390.52 LDB: ============= START OF LOAD BALANCING ============== 6390.77 LDB: Largest compute 5786 load 0.023985 is 20.1% of average load 0.119037 LDB: Average compute 0.001329 is 1.1% of average load 0.119037 LDB: TIME 6390.78 LOAD: AVG 0.119037 MAX 0.166039 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.301 MB LDB: TIME 6390.78 LOAD: AVG 0.119037 MAX 0.166039 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.371 MB LDB: TIME 6390.78 LOAD: AVG 0.119037 MAX 0.166039 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.371 MB LDB: ============== END OF LOAD BALANCING =============== 6390.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6390.78 PRESSURE: 2453000 -141.983 18.8027 107.801 18.8009 -248.73 74.1217 107.799 74.1194 13.0198 GPRESSURE: 2453000 -117.284 -29.5699 115.893 40.2483 -230.172 35.5026 -5.77318 73.4225 67.6893 PRESSAVG: 2453000 -20.0861 -18.983 11.8224 -18.983 8.37357 37.9115 11.8224 37.9115 16.5991 GPRESSAVG: 2453000 -19.8052 -18.495 12.0289 -19.1951 8.16025 37.7418 11.4203 38.6546 16.6339 TIMING: 2453000 CPU: 6389.06, 0.00257567/step Wall: 6389.06, 0.00257567/step, 5.39961 hours remaining, 211.785156 MB of memory in use. ENERGY: 2453000 598.6937 1833.8880 1725.7936 99.4284 -212175.3543 18107.4430 0.0000 0.0000 34517.0023 -155293.1052 299.3493 -189810.1075 -155198.9380 299.0578 -125.8975 -93.2555 562442.1903 1.6289 1.6630 PRESSURE: 2454000 180.41 71.1265 109.78 71.1256 136.013 57.1529 109.78 57.1539 18.1235 GPRESSURE: 2454000 251.837 47.4139 67.4962 50.609 151.39 47.6312 98.5628 105.51 13.3519 PRESSAVG: 2454000 25.3375 9.22664 30.0385 9.22665 -20.0473 -17.1885 30.0385 -17.1885 7.94359 GPRESSAVG: 2454000 25.3473 9.31854 29.4902 9.36243 -20.2205 -17.383 30.4648 -17.7247 8.07576 TIMING: 2454000 CPU: 6391.62, 0.00255962/step Wall: 6391.62, 0.00255962/step, 5.36524 hours remaining, 211.785156 MB of memory in use. ENERGY: 2454000 616.7593 1825.5057 1760.9763 108.5381 -212328.1965 18344.4101 0.0000 0.0000 34438.0042 -155234.0027 298.6642 -189672.0069 -155143.2287 299.7233 111.5152 138.8596 561310.6462 4.4113 4.4009 PRESSURE: 2455000 -94.5369 130.524 87.6243 130.523 -355.85 81.2408 87.6248 81.2399 59.8094 GPRESSURE: 2455000 -71.5893 224.375 94.9033 188.55 -323.111 40.5266 64.845 29.9775 94.4278 PRESSAVG: 2455000 -6.62816 -5.57913 -0.156907 -5.57913 -2.18112 13.1449 -0.156911 13.1449 -9.61835 GPRESSAVG: 2455000 -6.87212 -6.39665 -0.0164511 -5.16993 -1.8966 12.9893 -0.158057 13.0564 -9.76571 TIMING: 2455000 CPU: 6394.18, 0.00256355/step Wall: 6394.18, 0.00256355/step, 5.37277 hours remaining, 211.785156 MB of memory in use. ENERGY: 2455000 595.4058 1823.0479 1750.2415 104.6668 -212412.2420 18201.0597 0.0000 0.0000 34606.5252 -155331.2951 300.1257 -189937.8203 -155241.5283 298.8183 -130.1923 -100.0907 562458.1825 -6.1425 -6.1781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2455000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2455000 WRITING COORDINATES TO RESTART FILE AT STEP 2455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2456000 -55.2794 57.0414 -140.737 57.0421 -91.5469 101.661 -140.737 101.659 -326.858 GPRESSURE: 2456000 -47.3995 9.14724 -96.5118 70.4053 -37.2351 127.466 -161.449 51.9686 -288.876 PRESSAVG: 2456000 -7.83641 42.3024 -10.5255 42.3024 -1.32973 -39.9785 -10.5255 -39.9785 23.2117 GPRESSAVG: 2456000 -7.6703 42.6338 -10.2515 42.0388 -1.45863 -39.7226 -10.6467 -39.7396 23.2711 TIMING: 2456000 CPU: 6397.12, 0.00294089/step Wall: 6397.12, 0.00294089/step, 6.1628 hours remaining, 211.785156 MB of memory in use. ENERGY: 2456000 630.9379 1757.7712 1745.0550 95.8052 -211824.9357 17984.3302 0.0000 0.0000 34484.0320 -155127.0042 299.0634 -189611.0362 -155026.3332 299.5898 -157.8949 -124.5034 561995.6588 4.6819 4.7141 LDB: ============= START OF LOAD BALANCING ============== 6401.16 LDB: ============== END OF LOAD BALANCING =============== 6401.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6401.16 LDB: ============= START OF LOAD BALANCING ============== 6401.42 LDB: Largest compute 5786 load 0.025539 is 21.4% of average load 0.119086 LDB: Average compute 0.001334 is 1.1% of average load 0.119086 LDB: TIME 6401.42 LOAD: AVG 0.119086 MAX 0.168929 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.152 MB LDB: TIME 6401.42 LOAD: AVG 0.119086 MAX 0.168929 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.152 MB LDB: TIME 6401.42 LOAD: AVG 0.119086 MAX 0.168929 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.152 MB LDB: ============== END OF LOAD BALANCING =============== 6401.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6401.43 PRESSURE: 2457000 140.885 -63.4416 73.6198 -63.4434 220.576 -37.8136 73.6192 -37.8135 52.0184 GPRESSURE: 2457000 169.128 -52.8345 42.5949 -64.3012 250.97 -57.0057 90.7419 -73.4038 89.917 PRESSAVG: 2457000 -23.3448 -0.627792 15.9777 -0.627798 14.6488 -18.1748 15.9777 -18.1748 -9.33402 GPRESSAVG: 2457000 -23.3679 -0.435908 15.7756 -0.958276 14.917 -17.9143 15.8921 -18.3052 -9.27774 TIMING: 2457000 CPU: 6399.72, 0.00259285/step Wall: 6399.72, 0.00259285/step, 5.43273 hours remaining, 212.062500 MB of memory in use. ENERGY: 2457000 623.3637 1852.4581 1735.0586 108.1373 -212620.1870 18506.8776 0.0000 0.0000 34205.7066 -155588.5851 296.6496 -189794.2917 -155495.1556 299.3066 137.8267 170.0048 563093.1368 -6.0100 -5.9095 PRESSURE: 2458000 -19.1653 -3.4369 -67.7943 -3.43758 -132.493 37.4342 -67.7943 37.4327 -299.384 GPRESSURE: 2458000 43.3356 27.448 54.4811 -26.083 -121.28 -0.627819 -45.5096 32.1852 -270.767 PRESSAVG: 2458000 26.0421 -19.8913 -6.7067 -19.8913 -13.8236 -30.0312 -6.70672 -30.0312 -8.91801 GPRESSAVG: 2458000 26.1237 -20.0464 -6.43058 -19.2529 -13.9803 -29.8722 -6.63659 -30.0622 -8.87266 TIMING: 2458000 CPU: 6402.28, 0.00256662/step Wall: 6402.28, 0.00256662/step, 5.37707 hours remaining, 212.265625 MB of memory in use. ENERGY: 2458000 616.7994 1814.7883 1724.7950 104.0382 -212411.8290 18135.8198 0.0000 0.0000 34487.2003 -155528.3880 299.0909 -190015.5883 -155438.4063 298.7745 -150.3473 -116.2372 560662.8448 1.1002 1.0902 PRESSURE: 2459000 -151.921 78.5704 -95.0084 78.5713 34.5262 25.4918 -95.0087 25.4916 72.3865 GPRESSURE: 2459000 -192.291 80.3844 -101.063 45.1769 106.527 12.3194 -82.0032 -51.0309 125.235 PRESSAVG: 2459000 -21.4307 5.9227 -1.8888 5.92271 4.82789 3.66476 -1.88881 3.66477 28.1699 GPRESSAVG: 2459000 -21.4185 5.86799 -2.20975 6.13051 4.51873 3.39377 -2.20665 4.04426 28.1566 TIMING: 2459000 CPU: 6404.84, 0.00256142/step Wall: 6404.84, 0.00256142/step, 5.36546 hours remaining, 212.265625 MB of memory in use. ENERGY: 2459000 605.8193 1809.0068 1733.2967 96.3263 -212800.4978 18359.5394 0.0000 0.0000 34656.7135 -155539.7958 300.5610 -190196.5093 -155460.2477 299.4833 -15.0029 13.1571 561294.2953 3.8557 3.7523 PRESSURE: 2460000 -121.572 32.0969 -73.3 32.0959 -23.503 87.6253 -73.3014 87.6231 -68.6391 GPRESSURE: 2460000 -81.3454 43.0237 47.4018 -12.0568 14.9952 51.3058 -11.8659 58.3898 -69.449 PRESSAVG: 2460000 -24.7001 -10.4732 0.293644 -10.4732 11.3066 -1.62835 0.293624 -1.62838 22.2981 GPRESSAVG: 2460000 -24.6077 -10.4354 0.93343 -10.774 11.431 -1.52561 0.30071 -1.64152 22.0619 TIMING: 2460000 CPU: 6407.42, 0.00257537/step Wall: 6407.42, 0.00257537/step, 5.39398 hours remaining, 212.265625 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: 2460000 584.7413 1818.7424 1756.1446 92.0580 -212295.1911 18108.4159 0.0000 0.0000 34614.3662 -155320.7226 300.1937 -189935.0889 -155224.0351 299.2673 -71.2380 -45.2664 562128.3117 2.9682 2.9617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2460000 WRITING COORDINATES TO DCD FILE MD.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 ============== 6411.49 LDB: ============== END OF LOAD BALANCING =============== 6411.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6411.49 LDB: ============= START OF LOAD BALANCING ============== 6411.75 LDB: Largest compute 5786 load 0.025109 is 21.1% of average load 0.119006 LDB: Average compute 0.001335 is 1.1% of average load 0.119006 LDB: TIME 6411.75 LOAD: AVG 0.119006 MAX 0.164535 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.07 MB LDB: TIME 6411.75 LOAD: AVG 0.119006 MAX 0.164535 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 6411.75 LOAD: AVG 0.119006 MAX 0.164535 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6411.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6411.76 PRESSURE: 2461000 -26.3175 -78.595 31.221 -78.5948 153.228 -37.3694 31.2193 -37.3692 194.408 GPRESSURE: 2461000 42.2832 -80.7758 -18.4121 -88.8124 156.9 -113.195 31.1906 -47.1862 218.61 PRESSAVG: 2461000 -30.343 -36.8068 -0.795335 -36.8068 39.3023 12.6174 -0.795366 12.6173 6.56049 GPRESSAVG: 2461000 -30.5727 -36.6141 -0.985973 -36.7283 39.4133 12.5596 -0.756034 12.3659 6.54191 TIMING: 2461000 CPU: 6410.03, 0.00261592/step Wall: 6410.03, 0.00261592/step, 5.47817 hours remaining, 211.351562 MB of memory in use. ENERGY: 2461000 597.5143 1750.1827 1719.8681 99.7466 -212411.2999 18267.5866 0.0000 0.0000 34573.0845 -155403.3170 299.8357 -189976.4015 -155313.5102 298.8236 107.1063 139.2644 559467.7637 5.1733 5.1275 PRESSURE: 2462000 -65.4375 31.8003 -47.4986 31.8007 80.8613 -113.334 -47.4975 -113.335 14.1023 GPRESSURE: 2462000 -54.4025 90.4313 -52.5167 37.2627 116.352 -122.415 -98.7655 -155.97 55.6626 PRESSAVG: 2462000 -40.2902 -9.70223 8.50596 -9.70223 21.4169 4.57706 8.50591 4.57703 20.4394 GPRESSAVG: 2462000 -40.3086 -9.99103 8.0124 -9.52738 21.377 4.66518 8.77267 4.02333 20.261 TIMING: 2462000 CPU: 6412.6, 0.00256564/step Wall: 6412.6, 0.00256564/step, 5.37216 hours remaining, 211.550781 MB of memory in use. ENERGY: 2462000 623.9659 1807.3164 1725.3726 98.5063 -212484.8364 18287.1543 0.0000 0.0000 34573.9157 -155368.6051 299.8429 -189942.5209 -155281.4360 299.3780 9.8420 39.2041 560358.2221 0.5220 0.4431 PRESSURE: 2463000 -34.0457 -28.5551 -36.928 -28.5546 -222.68 75.223 -36.9281 75.2229 -269.918 GPRESSURE: 2463000 -23.1418 -13.2802 -50.866 -81.7781 -195.621 52.9516 -99.5593 49.837 -201.023 PRESSAVG: 2463000 10.61 -5.13813 14.1048 -5.13815 -47.4485 -10.1756 14.1048 -10.1756 32.786 GPRESSAVG: 2463000 10.5398 -5.11675 14.8869 -5.16533 -47.4759 -9.97962 13.9297 -9.98411 32.9953 TIMING: 2463000 CPU: 6415.18, 0.00258175/step Wall: 6415.18, 0.00258175/step, 5.40518 hours remaining, 211.550781 MB of memory in use. ENERGY: 2463000 589.7129 1789.6609 1716.8418 88.8281 -212518.7565 18088.4395 0.0000 0.0000 34617.3875 -155627.8860 300.2199 -190245.2734 -155527.4861 298.7520 -175.5481 -139.9287 562172.2678 -1.3508 -1.3136 PRESSURE: 2464000 -178.374 -126.143 91.6679 -126.143 -120.974 70.0965 91.6682 70.0967 149.62 GPRESSURE: 2464000 -123.964 -117.355 74.9575 -93.7206 -118.646 48.3961 32.3098 127.216 203.856 PRESSAVG: 2464000 42.9555 -5.27415 1.69124 -5.27416 1.71505 14.6857 1.69122 14.6857 -13.6228 GPRESSAVG: 2464000 43.0286 -4.86444 1.21301 -5.40847 1.68038 14.5457 1.72054 14.3987 -13.5269 TIMING: 2464000 CPU: 6417.76, 0.00257442/step Wall: 6417.76, 0.00257442/step, 5.38911 hours remaining, 211.550781 MB of memory in use. ENERGY: 2464000 622.8177 1805.8930 1732.2922 107.0625 -212804.4347 18384.7721 0.0000 0.0000 34514.4098 -155637.1874 299.3269 -190151.5972 -155542.9603 298.2645 -49.9094 -12.9181 561304.2378 10.3492 10.3940 LDB: ============= START OF LOAD BALANCING ============== 6421.79 LDB: ============== END OF LOAD BALANCING =============== 6421.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6421.79 LDB: ============= START OF LOAD BALANCING ============== 6422.05 LDB: Largest compute 5786 load 0.025058 is 21.1% of average load 0.118988 LDB: Average compute 0.001334 is 1.1% of average load 0.118988 LDB: TIME 6422.06 LOAD: AVG 0.118988 MAX 0.167493 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.664 MB LDB: TIME 6422.06 LOAD: AVG 0.118988 MAX 0.167493 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.664 MB LDB: TIME 6422.06 LOAD: AVG 0.118988 MAX 0.167493 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6422.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6422.06 PRESSURE: 2465000 67.777 -56.3996 -214.708 -56.3982 75.6497 -182.538 -214.708 -182.538 69.9251 GPRESSURE: 2465000 134.107 -60.5427 -221.989 16.4712 113.437 -207.078 -229.928 -199.28 73.9237 PRESSAVG: 2465000 12.9435 6.42836 30.6997 6.42836 -3.32365 30.2617 30.6998 30.2617 -6.98237 GPRESSAVG: 2465000 13.3387 6.20389 30.9345 6.76367 -3.50268 30.1453 30.5807 30.6558 -7.27185 TIMING: 2465000 CPU: 6420.35, 0.0025923/step Wall: 6420.35, 0.0025923/step, 5.42583 hours remaining, 211.355469 MB of memory in use. ENERGY: 2465000 602.6354 1774.5704 1744.6145 97.5724 -212505.3911 18286.0512 0.0000 0.0000 34401.4029 -155598.5442 298.3468 -189999.9471 -155503.3204 298.4316 71.1173 107.1561 560636.9757 0.8792 0.8547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2465000 WRITING COORDINATES TO DCD FILE MD.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: 2466000 254.957 -50.3549 8.41574 -50.3535 14.5544 305.918 8.41563 305.918 -104.045 GPRESSURE: 2466000 242.309 -51.4563 -14.9251 -32.8492 48.3613 307.493 -103.78 280.501 -32.0231 PRESSAVG: 2466000 12.1788 -19.7555 -8.03411 -19.7556 -18.0344 -22.5286 -8.03412 -22.5286 -2.14899 GPRESSAVG: 2466000 11.6239 -20.0911 -8.38577 -19.4839 -17.7195 -22.5542 -7.83008 -22.7437 -2.05544 TIMING: 2466000 CPU: 6423.75, 0.00340072/step Wall: 6423.75, 0.00340072/step, 7.11696 hours remaining, 211.558594 MB of memory in use. ENERGY: 2466000 607.2523 1740.3069 1733.3260 109.1917 -212750.0661 18493.5701 0.0000 0.0000 34545.7822 -155520.6369 299.5989 -190066.4191 -155426.7189 297.9135 55.1554 86.2156 561842.2728 -2.6682 -2.7170 PRESSURE: 2467000 -301.529 199.565 -41.0283 199.566 37.5062 43.1948 -41.0285 43.1944 -158.051 GPRESSURE: 2467000 -237.128 206.673 -66.5642 142.246 84.0235 91.135 -104.696 58.8857 -160.303 PRESSAVG: 2467000 -29.57 10.2672 -35.7114 10.2672 43.8236 18.4623 -35.7114 18.4623 -11.6406 GPRESSAVG: 2467000 -29.5287 10.381 -35.6606 10.1744 43.8919 18.4798 -35.8508 18.5824 -11.6495 TIMING: 2467000 CPU: 6426.31, 0.0025597/step Wall: 6426.31, 0.0025597/step, 5.35616 hours remaining, 211.558594 MB of memory in use. ENERGY: 2467000 575.7295 1781.2951 1702.3559 97.5498 -211679.2132 17868.3118 0.0000 0.0000 34399.7343 -155254.2368 298.3323 -189653.9711 -155157.4661 299.4652 -140.6916 -104.4692 563616.0569 0.8710 0.9046 PRESSURE: 2468000 -300.712 2.62428 -58.7106 2.62311 -278.824 121.784 -58.7098 121.784 -163.673 GPRESSURE: 2468000 -201.722 44.4769 -57.9994 91.5563 -257.428 135.8 29.7122 145.79 -184.077 PRESSAVG: 2468000 25.8795 -11.4899 -21.2406 -11.4899 12.8058 -8.37461 -21.2406 -8.37458 -31.7665 GPRESSAVG: 2468000 25.9083 -10.9584 -21.1744 -11.6108 12.6785 -8.62073 -21.2364 -8.50743 -31.7179 TIMING: 2468000 CPU: 6428.87, 0.00256167/step Wall: 6428.87, 0.00256167/step, 5.35959 hours remaining, 211.558594 MB of memory in use. ENERGY: 2468000 598.0481 1765.8754 1733.3174 94.2894 -212384.4190 17972.5447 0.0000 0.0000 34433.9518 -155786.3922 298.6291 -190220.3440 -155689.1172 298.7740 -247.7363 -214.4091 560608.7938 2.3063 2.2897 LDB: ============= START OF LOAD BALANCING ============== 6432.91 LDB: ============== END OF LOAD BALANCING =============== 6432.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6432.91 LDB: ============= START OF LOAD BALANCING ============== 6433.17 LDB: Largest compute 5786 load 0.024862 is 20.9% of average load 0.118968 LDB: Average compute 0.001330 is 1.1% of average load 0.118968 LDB: TIME 6433.17 LOAD: AVG 0.118968 MAX 0.167447 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 6433.17 LOAD: AVG 0.118968 MAX 0.167447 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: TIME 6433.17 LOAD: AVG 0.118968 MAX 0.167447 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: ============== END OF LOAD BALANCING =============== 6433.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6433.18 PRESSURE: 2469000 -160.167 78.44 64.0669 78.4401 -48.3906 265.873 64.0666 265.872 175.674 GPRESSURE: 2469000 -151.992 66.9565 87.1514 103.907 24.7303 214.46 122.369 328.959 184.96 PRESSAVG: 2469000 -21.4934 -2.24496 -22.5376 -2.24497 -10.2044 19.1393 -22.5376 19.1393 32.544 GPRESSAVG: 2469000 -21.6009 -2.12625 -22.5392 -2.25751 -10.2835 19.0343 -22.4596 19.2236 32.5377 TIMING: 2469000 CPU: 6431.45, 0.00257497/step Wall: 6431.45, 0.00257497/step, 5.3867 hours remaining, 211.292969 MB of memory in use. ENERGY: 2469000 604.0455 1745.7612 1746.7234 99.2567 -212372.8477 18212.2835 0.0000 0.0000 34296.9241 -155667.8533 297.4407 -189964.7774 -155574.3239 298.4072 -10.9614 19.2328 561553.6339 0.2821 0.2177 WRITING COORDINATES TO DCD FILE MD.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: 2470000 244.378 -0.799817 -128.116 -0.799444 24.8634 30.6641 -128.116 30.6649 175.98 GPRESSURE: 2470000 287.241 -1.61132 -58.092 -51.2648 62.6756 -25.7567 -130.965 18.0459 200.66 PRESSAVG: 2470000 -0.482408 -9.02429 3.94236 -9.0243 9.03194 -1.37906 3.94237 -1.37908 -0.0496066 GPRESSAVG: 2470000 -0.705381 -9.08901 4.07795 -8.91686 8.99576 -1.00911 4.07404 -1.85755 0.250578 TIMING: 2470000 CPU: 6434.06, 0.00261575/step Wall: 6434.06, 0.00261575/step, 5.47127 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: 2470000 595.3197 1760.8059 1753.5216 101.0434 -212519.2122 18603.9991 0.0000 0.0000 34441.2398 -155263.2825 298.6923 -189704.5224 -155162.9013 299.3679 148.4073 183.5254 562138.4355 2.8333 2.8470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2470000 PRESSURE: 2471000 -314.219 -51.3117 143.507 -51.3125 -46.8168 -79.5032 143.506 -79.5041 -148.125 GPRESSURE: 2471000 -279.495 -8.35178 186.43 -98.1146 33.7399 -103.547 192.217 -63.928 -164.149 PRESSAVG: 2471000 -15.4205 0.0560226 23.5429 0.0560214 28.1369 24.5933 23.5429 24.5933 -29.6298 GPRESSAVG: 2471000 -15.515 -0.00910755 23.1363 -0.000455014 28.0611 24.7346 23.4791 24.68 -29.6556 TIMING: 2471000 CPU: 6436.63, 0.00256654/step Wall: 6436.63, 0.00256654/step, 5.36763 hours remaining, 211.292969 MB of memory in use. ENERGY: 2471000 583.0593 1819.3507 1718.0435 91.2397 -211983.8527 17990.2013 0.0000 0.0000 34690.6291 -155091.3292 300.8551 -189781.9584 -154996.3047 299.9710 -169.7201 -136.6347 564278.4112 -5.6378 -5.7032 PRESSURE: 2472000 -134.331 25.6404 50.0306 25.64 -38.1744 120.951 50.0299 120.952 119.325 GPRESSURE: 2472000 -114.117 75.8154 -7.32725 -82.1376 -63.8874 121.044 62.3856 162.401 222.027 PRESSAVG: 2472000 -1.90064 10.1574 30.1321 10.1574 25.2411 13.3437 30.1321 13.3436 -14.6245 GPRESSAVG: 2472000 -1.7882 9.6012 30.1529 10.4529 25.2565 13.2404 29.7755 13.3049 -14.698 TIMING: 2472000 CPU: 6439.2, 0.00256728/step Wall: 6439.2, 0.00256728/step, 5.36846 hours remaining, 211.292969 MB of memory in use. ENERGY: 2472000 602.7647 1775.5501 1743.5101 97.8752 -212177.7703 18271.1840 0.0000 0.0000 34823.6079 -154863.2782 302.0084 -189686.8862 -154764.7620 300.1823 -17.7269 14.6742 562473.5770 2.9053 2.9234 LDB: ============= START OF LOAD BALANCING ============== 6443.23 LDB: ============== END OF LOAD BALANCING =============== 6443.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6443.23 LDB: ============= START OF LOAD BALANCING ============== 6443.49 LDB: Largest compute 5786 load 0.024665 is 20.7% of average load 0.119128 LDB: Average compute 0.001333 is 1.1% of average load 0.119128 LDB: TIME 6443.49 LOAD: AVG 0.119128 MAX 0.167967 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.637 MB LDB: TIME 6443.49 LOAD: AVG 0.119128 MAX 0.167966 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.836 MB LDB: TIME 6443.49 LOAD: AVG 0.119128 MAX 0.167966 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.836 MB LDB: ============== END OF LOAD BALANCING =============== 6443.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6443.5 PRESSURE: 2473000 -65.1434 230.451 -194.032 230.45 -56.5468 150.715 -194.031 150.715 -233.705 GPRESSURE: 2473000 -28.2744 275.249 -184.709 138.666 -43.6314 145.758 -170.84 103.703 -181.832 PRESSAVG: 2473000 10.315 -0.0324278 12.9379 -0.0324476 -42.194 28.7871 12.938 28.7872 34.6301 GPRESSAVG: 2473000 10.289 0.328893 12.9769 -0.372918 -42.0926 29.0625 13.1546 28.7741 34.6063 TIMING: 2473000 CPU: 6441.77, 0.00257093/step Wall: 6441.77, 0.00257093/step, 5.37538 hours remaining, 213.792969 MB of memory in use. ENERGY: 2473000 581.2071 1848.3071 1721.8092 97.8267 -212247.3565 18161.3370 0.0000 0.0000 34770.9713 -155065.8982 301.5519 -189836.8695 -154974.3049 300.7728 -118.4650 -84.5792 562122.7783 0.9170 0.9342 PRESSURE: 2474000 -252.209 99.5448 130.127 99.5443 -140.668 -4.42507 130.126 -4.423 98.5749 GPRESSURE: 2474000 -198.835 63.6317 107.655 58.1859 -103.074 -81.292 235.738 99.3968 118.266 PRESSAVG: 2474000 -21.5133 17.4764 -17.2494 17.4764 9.41255 18.5609 -17.2494 18.561 9.95596 GPRESSAVG: 2474000 -21.388 17.6687 -17.2603 17.6281 9.23573 18.4748 -17.1109 18.8555 10.0563 TIMING: 2474000 CPU: 6444.33, 0.00255965/step Wall: 6444.33, 0.00255965/step, 5.35109 hours remaining, 213.863281 MB of memory in use. ENERGY: 2474000 625.2191 1777.4279 1731.5689 101.2372 -212371.3805 18147.6556 0.0000 0.0000 34537.5252 -155450.7464 299.5273 -189988.2717 -155357.6439 299.3324 -98.1007 -61.2142 562200.8281 -0.7149 -0.6986 WRITING COORDINATES TO DCD FILE MD.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: 2475000 -52.0173 -126.431 120.987 -126.431 70.1362 17.5593 120.988 17.5585 262.943 GPRESSURE: 2475000 38.5155 -177.636 112.054 -90.1118 124.85 -0.757321 27.0776 54.5484 222.435 PRESSAVG: 2475000 1.89088 -11.0552 -5.01869 -11.0552 -2.02572 -23.0081 -5.0187 -23.0081 1.10572 GPRESSAVG: 2475000 1.92942 -11.1715 -5.55609 -11.2062 -2.06411 -22.9811 -4.92388 -22.5937 1.26769 TIMING: 2475000 CPU: 6446.92, 0.00259394/step Wall: 6446.92, 0.00259394/step, 5.42205 hours remaining, 213.863281 MB of memory in use. ENERGY: 2475000 583.7179 1787.4518 1734.5354 98.4256 -212679.8140 18500.9793 0.0000 0.0000 34142.4138 -155832.2902 296.1007 -189974.7040 -155736.7876 298.6855 93.6872 128.6003 561595.9266 0.3236 0.3777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2475000 PRESSURE: 2476000 137.813 126.109 60.6455 126.109 -44.8877 68.1831 60.645 68.1831 -83.009 GPRESSURE: 2476000 185.516 69.4006 51.179 148.274 -4.49436 46.6434 40.8026 129.592 -71.5304 PRESSAVG: 2476000 21.8734 10.5314 -23.4603 10.5314 -30.1126 -12.4655 -23.4603 -12.4655 18.5878 GPRESSAVG: 2476000 21.8907 10.8285 -22.9556 10.2949 -29.8694 -12.462 -24.0354 -12.846 18.3916 TIMING: 2476000 CPU: 6449.48, 0.00255638/step Wall: 6449.48, 0.00255638/step, 5.34284 hours remaining, 213.863281 MB of memory in use. ENERGY: 2476000 633.7670 1771.5785 1735.3739 109.6207 -212448.6239 18286.2590 0.0000 0.0000 34494.3506 -155417.6742 299.1529 -189912.0248 -155320.6715 299.0881 3.3054 36.4970 559440.7457 3.4495 3.4710 LDB: ============= START OF LOAD BALANCING ============== 6453.51 LDB: ============== END OF LOAD BALANCING =============== 6453.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6453.51 LDB: ============= START OF LOAD BALANCING ============== 6453.77 LDB: Largest compute 5786 load 0.024183 is 20.3% of average load 0.118977 LDB: Average compute 0.001336 is 1.1% of average load 0.118977 LDB: TIME 6453.77 LOAD: AVG 0.118977 MAX 0.16658 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.164 MB LDB: TIME 6453.77 LOAD: AVG 0.118977 MAX 0.16658 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.164 MB LDB: TIME 6453.77 LOAD: AVG 0.118977 MAX 0.16658 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.164 MB LDB: ============== END OF LOAD BALANCING =============== 6453.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6453.78 PRESSURE: 2477000 -239.521 268.666 66.8577 268.666 -209.111 35.3366 66.858 35.3353 223.669 GPRESSURE: 2477000 -229.57 293.488 45.5049 253.359 -158.338 48.9367 87.7588 66.2879 259.619 PRESSAVG: 2477000 -40.7379 5.35038 -34.1443 5.35042 20.5137 -20.7285 -34.1443 -20.7285 19.0711 GPRESSAVG: 2477000 -40.7538 5.04584 -34.0385 5.9551 20.5562 -20.9287 -34.2252 -21.0089 19.2309 TIMING: 2477000 CPU: 6452.04, 0.00256876/step Wall: 6452.04, 0.00256876/step, 5.368 hours remaining, 213.738281 MB of memory in use. ENERGY: 2477000 588.6236 1797.4142 1723.5886 82.5910 -212259.8457 18026.1139 0.0000 0.0000 34600.4452 -155441.0692 300.0730 -190041.5144 -155343.2630 298.9940 -74.9875 -42.7631 562274.0236 -0.3844 -0.3222 PRESSURE: 2478000 10.9042 -32.4244 -136.347 -32.4256 189.626 -30.5778 -136.347 -30.578 -2.32617 GPRESSURE: 2478000 61.6341 4.97427 -98.4343 -34.7442 193.862 -121.121 -223.43 47.1798 34.2373 PRESSAVG: 2478000 -37.0575 -6.59671 -33.196 -6.59672 16.1794 -1.44621 -33.1961 -1.4462 28.2169 GPRESSAVG: 2478000 -37.1796 -6.36951 -33.0489 -7.3776 15.9967 -1.37535 -32.9466 -0.67265 28.377 TIMING: 2478000 CPU: 6454.6, 0.00255948/step Wall: 6454.6, 0.00255948/step, 5.34789 hours remaining, 213.808594 MB of memory in use. ENERGY: 2478000 583.4897 1741.8796 1767.6324 115.3347 -212632.5853 18469.2042 0.0000 0.0000 34648.9261 -155306.1185 300.4935 -189955.0446 -155208.8996 299.5678 66.0679 96.5778 562958.0277 2.4463 2.3980 PRESSURE: 2479000 -20.8499 -61.9008 39.344 -61.9007 -93.4742 -82.3239 39.3436 -82.3242 -42.0434 GPRESSURE: 2479000 -9.9122 -8.14106 141.925 -18.9654 -61.6211 -121.066 -4.20587 8.70272 15.6707 PRESSAVG: 2479000 -2.97621 -5.57667 6.57864 -5.57662 18.7388 5.27747 6.57866 5.27751 -28.1147 GPRESSAVG: 2479000 -3.01254 -5.66094 6.22859 -5.57696 18.887 4.6666 6.55908 5.31897 -28.3459 TIMING: 2479000 CPU: 6457.17, 0.00256164/step Wall: 6457.17, 0.00256164/step, 5.35169 hours remaining, 213.808594 MB of memory in use. ENERGY: 2479000 604.2539 1812.6449 1723.3505 106.6587 -212387.1935 18207.1549 0.0000 0.0000 34508.3009 -155424.8296 299.2739 -189933.1305 -155327.9293 299.2237 -52.1225 -18.6208 560673.1440 -4.1174 -4.1572 WRITING COORDINATES TO DCD FILE MD.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 60.7064 35.677 46.2924 35.6776 259.801 18.1482 46.2928 18.148 115.706 GPRESSURE: 2480000 39.0856 -47.447 37.5304 50.1072 337.047 1.59906 59.1266 83.7499 173.514 PRESSAVG: 2480000 -20.0531 -3.39587 0.43388 -3.39587 29.8757 -27.0129 0.433902 -27.0128 -6.97249 GPRESSAVG: 2480000 -20.1929 -3.54917 0.516178 -3.20014 29.8707 -26.8949 0.144823 -27.4165 -6.83119 TIMING: 2480000 CPU: 6459.75, 0.00257927/step Wall: 6459.75, 0.00257927/step, 5.38781 hours remaining, 213.808594 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: 2480000 553.5996 1739.8351 1733.7069 102.9500 -212902.2674 18619.6356 0.0000 0.0000 34732.7052 -155419.8349 301.2200 -190152.5401 -155326.6856 299.0832 145.4043 183.2156 561515.1296 0.9500 0.9489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2480000 LDB: ============= START OF LOAD BALANCING ============== 6463.79 LDB: ============== END OF LOAD BALANCING =============== 6463.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6463.79 LDB: ============= START OF LOAD BALANCING ============== 6464.05 LDB: Largest compute 5786 load 0.021189 is 17.8% of average load 0.119057 LDB: Average compute 0.001333 is 1.1% of average load 0.119057 LDB: TIME 6464.05 LOAD: AVG 0.119057 MAX 0.170026 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.133 MB LDB: TIME 6464.05 LOAD: AVG 0.119057 MAX 0.170026 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: TIME 6464.05 LOAD: AVG 0.119057 MAX 0.170026 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6464.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6464.06 PRESSURE: 2481000 167.732 -19.2632 163.309 -19.2634 287.212 -134.869 163.309 -134.869 83.7395 GPRESSURE: 2481000 197.006 7.32682 98.8867 -73.2568 264.624 -113.881 92.0647 -115.919 169.55 PRESSAVG: 2481000 20.487 12.2292 11.9347 12.2293 -11.7771 -2.25261 11.9347 -2.25261 -10.3069 GPRESSAVG: 2481000 20.905 12.3716 11.7744 12.1423 -12.104 -1.88369 11.8026 -1.94559 -10.5232 TIMING: 2481000 CPU: 6462.33, 0.00258904/step Wall: 6462.33, 0.00258904/step, 5.4075 hours remaining, 213.605469 MB of memory in use. ENERGY: 2481000 572.1048 1761.8533 1750.1491 90.2977 -212793.2875 18582.1089 0.0000 0.0000 34592.6978 -155444.0759 300.0058 -190036.7737 -155352.3082 298.9952 179.5609 210.3932 561672.2089 -0.5323 -0.5741 PRESSURE: 2482000 109.832 -95.7588 -75.634 -95.7587 54.8944 30.5404 -75.6345 30.5401 312.486 GPRESSURE: 2482000 144.554 -113.368 -113.49 -34.3863 93.406 21.2531 -72.0124 15.2643 341.201 PRESSAVG: 2482000 -40.7005 20.8473 -23.3771 20.8473 17.9726 8.78219 -23.3771 8.78224 1.13723 GPRESSAVG: 2482000 -40.968 21.5456 -23.4712 20.6315 18.0447 8.7065 -23.2305 9.21543 1.44159 TIMING: 2482000 CPU: 6464.89, 0.0025602/step Wall: 6464.89, 0.0025602/step, 5.34655 hours remaining, 213.675781 MB of memory in use. ENERGY: 2482000 615.8751 1798.0174 1718.5508 110.5371 -212483.1976 18423.4420 0.0000 0.0000 34400.8602 -155415.9149 298.3421 -189816.7751 -155325.9195 298.9969 159.0709 193.0537 561572.8964 -7.1969 -7.1606 PRESSURE: 2483000 -107.708 -22.2331 -5.30361 -22.2309 -444.802 -174.403 -5.30352 -174.401 -147.175 GPRESSURE: 2483000 -134.112 -50.6132 -50.6636 -24.2381 -392.837 -183.027 36.8468 -129.133 -68.5805 PRESSAVG: 2483000 -14.7346 12.2207 21.1696 12.2208 -45.2656 -7.88228 21.1696 -7.88224 50.3116 GPRESSAVG: 2483000 -14.5423 11.6547 21.4364 12.5647 -45.1331 -7.90193 21.1879 -8.01757 49.8918 TIMING: 2483000 CPU: 6467.45, 0.00255986/step Wall: 6467.45, 0.00255986/step, 5.34513 hours remaining, 213.675781 MB of memory in use. ENERGY: 2483000 616.3914 1788.1863 1728.7632 103.1654 -211707.1833 17745.1125 0.0000 0.0000 34469.9375 -155255.6271 298.9412 -189725.5646 -155156.7424 299.7916 -233.2283 -198.5095 561103.0755 -3.2295 -3.2612 PRESSURE: 2484000 -318.768 -5.15305 -63.9104 -5.15373 -136.122 -0.308976 -63.9109 -0.308263 38.968 GPRESSURE: 2484000 -307.754 15.5992 1.72397 -34.4195 -37.0037 21.567 -82.6689 85.6068 39.4536 PRESSAVG: 2484000 -3.76033 -7.01659 -32.1219 -7.01657 11.814 27.7805 -32.1219 27.7804 13.243 GPRESSAVG: 2484000 -3.7801 -6.30838 -32.3332 -7.21568 11.5327 28.0353 -32.0491 27.7989 13.3587 TIMING: 2484000 CPU: 6470.02, 0.00256503/step Wall: 6470.02, 0.00256503/step, 5.35521 hours remaining, 213.675781 MB of memory in use. ENERGY: 2484000 603.6837 1788.2208 1698.4286 103.7026 -212295.6821 18147.1003 0.0000 0.0000 34321.1844 -155633.3618 297.6511 -189954.5462 -155531.6641 299.5409 -138.6407 -101.7682 562340.4862 7.0989 7.0371 LDB: ============= START OF LOAD BALANCING ============== 6474.05 LDB: ============== END OF LOAD BALANCING =============== 6474.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6474.05 LDB: ============= START OF LOAD BALANCING ============== 6474.31 LDB: Largest compute 5786 load 0.024868 is 20.9% of average load 0.118998 LDB: Average compute 0.001337 is 1.1% of average load 0.118998 LDB: TIME 6474.32 LOAD: AVG 0.118998 MAX 0.169249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.07 MB LDB: TIME 6474.32 LOAD: AVG 0.118998 MAX 0.169249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 6474.32 LOAD: AVG 0.118998 MAX 0.169249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: ============== END OF LOAD BALANCING =============== 6474.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6474.32 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2485000 WRITING COORDINATES TO RESTART FILE AT STEP 2485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2485000 -134.015 -32.932 126.925 -32.9311 -361.526 -1.47848 126.926 -1.47842 9.99806 GPRESSURE: 2485000 -133.503 70.1537 126.408 -148.612 -266.624 84.2395 162.369 -53.352 15.6755 PRESSAVG: 2485000 -20.1325 -19.2903 5.92501 -19.2903 -3.79173 -29.0025 5.92504 -29.0024 37.0699 GPRESSAVG: 2485000 -20.2605 -19.6609 5.82548 -19.5601 -3.94184 -28.8552 5.94287 -29.5985 37.246 TIMING: 2485000 CPU: 6472.66, 0.00264252/step Wall: 6472.66, 0.00264252/step, 5.51626 hours remaining, 211.460938 MB of memory in use. ENERGY: 2485000 620.3814 1772.1251 1717.0167 92.2852 -212205.8622 18099.4831 0.0000 0.0000 34629.5106 -155275.0601 300.3251 -189904.5707 -155187.1250 299.0443 -161.8478 -128.1504 562021.9935 4.3819 4.3479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2485000 PRESSURE: 2486000 54.5832 -285.388 107.398 -285.388 -133.057 96.787 107.398 96.7869 97.975 GPRESSURE: 2486000 149.054 -216.137 141.852 -337.404 -128.156 59.1904 71.9185 66.7702 96.7801 PRESSAVG: 2486000 33.3572 -14.9558 12.5137 -14.9558 -32.1187 -13.5029 12.5137 -13.5029 11.0414 GPRESSAVG: 2486000 33.3138 -14.7449 12.3059 -14.669 -31.8597 -13.8979 12.3945 -12.9407 10.6431 TIMING: 2486000 CPU: 6475.22, 0.00255761/step Wall: 6475.22, 0.00255761/step, 5.3383 hours remaining, 211.460938 MB of memory in use. ENERGY: 2486000 597.7961 1779.9990 1719.7544 87.5706 -212236.8177 18188.0367 0.0000 0.0000 34507.0958 -155356.5650 299.2634 -189863.6608 -155260.3981 299.6453 6.5003 39.2260 559954.1510 4.0933 4.0324 PRESSURE: 2487000 246.594 -78.0789 -32.2012 -78.0791 42.5498 4.19111 -32.1997 4.19184 6.24334 GPRESSURE: 2487000 186.24 -65.974 -66.0923 -130.25 181.071 -32.2341 -66.3079 -26.4973 28.6556 PRESSAVG: 2487000 44.0678 -27.4299 -1.14128 -27.4299 -31.0359 12.8581 -1.14126 12.8581 0.400786 GPRESSAVG: 2487000 44.0545 -27.3712 -0.755978 -27.7327 -31.163 12.8214 -1.17888 12.1995 0.346485 TIMING: 2487000 CPU: 6477.78, 0.0025635/step Wall: 6477.78, 0.0025635/step, 5.34989 hours remaining, 211.460938 MB of memory in use. ENERGY: 2487000 581.5890 1725.6007 1733.5937 101.1567 -212507.3274 18361.3159 0.0000 0.0000 34700.8465 -155303.2249 300.9437 -190004.0714 -155217.1386 299.2579 98.4624 131.9889 561513.7289 4.4776 4.4127 PRESSURE: 2488000 143.115 -34.5589 -113.807 -34.5602 273.197 -5.7697 -113.808 -5.77018 215.806 GPRESSURE: 2488000 205.863 -77.9121 -42.991 -28.0753 256.902 -63.9978 -174.929 16.5653 264.565 PRESSAVG: 2488000 1.70172 -40.6216 -34.4786 -40.6216 15.6033 -7.73923 -34.4786 -7.7392 10.681 GPRESSAVG: 2488000 1.52184 -40.8296 -34.5474 -40.7309 15.6245 -7.51741 -34.6858 -7.60899 10.7412 TIMING: 2488000 CPU: 6480.34, 0.00256139/step Wall: 6480.34, 0.00256139/step, 5.34476 hours remaining, 211.460938 MB of memory in use. ENERGY: 2488000 595.2237 1752.4408 1760.9704 102.9572 -212628.1963 18529.2303 0.0000 0.0000 34624.2527 -155263.1211 300.2795 -189887.3739 -155171.9745 299.0886 210.7061 242.4436 560431.2111 9.3287 9.2959 LDB: ============= START OF LOAD BALANCING ============== 6484.38 LDB: ============== END OF LOAD BALANCING =============== 6484.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6484.38 LDB: ============= START OF LOAD BALANCING ============== 6484.64 LDB: Largest compute 5786 load 0.025170 is 21.1% of average load 0.119074 LDB: Average compute 0.001338 is 1.1% of average load 0.119074 LDB: TIME 6484.64 LOAD: AVG 0.119074 MAX 0.168194 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 6484.64 LOAD: AVG 0.119074 MAX 0.168194 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: TIME 6484.64 LOAD: AVG 0.119074 MAX 0.168194 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6484.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6484.65 PRESSURE: 2489000 -136.201 68.4219 57.5235 68.4222 -61.313 3.46494 57.5222 3.46524 -40.0543 GPRESSURE: 2489000 -132.098 -3.19918 91.3445 76.3599 -18.6448 90.3848 70.1754 15.6125 18.7299 PRESSAVG: 2489000 -27.3608 -5.70449 -11.1124 -5.7045 -5.61603 -6.79943 -11.1124 -6.79943 34.8325 GPRESSAVG: 2489000 -27.4311 -5.49462 -11.214 -5.5845 -5.43977 -6.84053 -10.9472 -6.73781 34.8458 TIMING: 2489000 CPU: 6482.91, 0.00256745/step Wall: 6482.91, 0.00256745/step, 5.35671 hours remaining, 210.746094 MB of memory in use. ENERGY: 2489000 594.3923 1763.6445 1745.2649 116.5969 -212388.5208 18275.2588 0.0000 0.0000 34529.1650 -155364.1984 299.4548 -189893.3634 -155271.6878 299.2694 -79.1895 -44.0042 563012.3901 0.6186 0.6583 PRESSURE: 2490000 113.253 132.345 -96.6835 132.343 105.433 -26.1013 -96.6827 -26.1018 -207.664 GPRESSURE: 2490000 172.521 84.5472 -34.6172 205.102 163.403 -67.3269 -134.306 44.5197 -228.599 PRESSAVG: 2490000 -20.3276 -27.6702 5.42693 -27.6702 36.304 33.5625 5.42697 33.5625 -10.0767 GPRESSAVG: 2490000 -20.1751 -28.2955 5.34378 -27.4519 36.3737 33.5958 5.65498 33.7779 -10.1794 TIMING: 2490000 CPU: 6485.47, 0.00255975/step Wall: 6485.47, 0.00255975/step, 5.33993 hours remaining, 210.746094 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: 2490000 596.9857 1767.9293 1764.9871 119.0953 -212268.1852 18228.3328 0.0000 0.0000 34428.1198 -155362.7351 298.5785 -189790.8549 -155273.6944 298.9108 3.6739 35.7749 561673.6627 1.9666 2.0064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2490000 WRITING VELOCITIES TO RESTART FILE AT STEP 2490000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2490000 WRITING COORDINATES TO RESTART FILE AT STEP 2490000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2491000 79.5534 146.878 -61.6298 146.879 -118.255 12.2366 -61.6297 12.2369 145.589 GPRESSURE: 2491000 89.295 184.28 -164.148 131.869 -69.4048 -64.3529 -81.6271 64.2339 177.312 PRESSAVG: 2491000 -5.15158 -6.53685 -18.6137 -6.53688 -2.80525 -6.93162 -18.6137 -6.93164 9.75732 GPRESSAVG: 2491000 -5.52044 -5.96758 -18.7077 -6.98578 -2.76593 -6.84655 -18.9324 -7.38663 10.0112 TIMING: 2491000 CPU: 6488.07, 0.0025968/step Wall: 6488.07, 0.0025968/step, 5.41649 hours remaining, 210.746094 MB of memory in use. ENERGY: 2491000 615.5957 1765.3149 1735.8567 105.3561 -211967.0732 18170.6354 0.0000 0.0000 34372.6623 -155201.6520 298.0976 -189574.3143 -155113.9323 299.5944 35.6291 65.7340 560436.5606 0.6002 0.5749 PRESSURE: 2492000 181.522 -232.699 -11.2847 -232.7 117.447 -41.1859 -11.2838 -41.1875 54.4306 GPRESSURE: 2492000 212.132 -261.329 -29.7012 -270.507 120.891 -4.46772 36.5196 -174.308 124.842 PRESSAVG: 2492000 -19.9413 -30.2439 3.4636 -30.2439 17.7692 13.1208 3.46363 13.1208 15.3689 GPRESSAVG: 2492000 -20.0034 -30.7856 3.66724 -29.4527 17.9398 13.4561 3.69119 12.9309 15.5704 TIMING: 2492000 CPU: 6490.63, 0.00256507/step Wall: 6490.63, 0.00256507/step, 5.34959 hours remaining, 210.746094 MB of memory in use. ENERGY: 2492000 568.3413 1814.0486 1745.0150 97.5349 -212627.7704 18493.8956 0.0000 0.0000 34624.0906 -155284.8445 300.2781 -189908.9350 -155192.6642 299.2109 117.8000 152.6218 563021.5076 4.3989 4.5023 LDB: ============= START OF LOAD BALANCING ============== 6494.67 LDB: ============== END OF LOAD BALANCING =============== 6494.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6494.67 LDB: ============= START OF LOAD BALANCING ============== 6494.93 LDB: Largest compute 5786 load 0.023707 is 19.9% of average load 0.119034 LDB: Average compute 0.001337 is 1.1% of average load 0.119034 LDB: TIME 6494.93 LOAD: AVG 0.119034 MAX 0.167775 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.832 MB LDB: TIME 6494.93 LOAD: AVG 0.119034 MAX 0.167775 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.902 MB LDB: TIME 6494.93 LOAD: AVG 0.119034 MAX 0.167775 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.902 MB LDB: ============== END OF LOAD BALANCING =============== 6494.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6494.94 PRESSURE: 2493000 -170.801 9.89642 -43.85 9.89628 -49.3711 43.0667 -43.851 43.0643 176.831 GPRESSURE: 2493000 -70.4381 31.1167 -26.0467 18.4255 17.9731 69.3461 -1.15913 67.5171 116.036 PRESSAVG: 2493000 18.7113 18.165 4.27401 18.1649 -40.0955 34.902 4.27401 34.9021 52.2124 GPRESSAVG: 2493000 18.846 18.3242 3.9082 18.0795 -40.3228 34.2122 4.39696 35.378 51.932 TIMING: 2493000 CPU: 6493.21, 0.00257753/step Wall: 6493.21, 0.00257753/step, 5.37487 hours remaining, 212.027344 MB of memory in use. ENERGY: 2493000 585.2602 1791.1452 1750.6134 104.3955 -212529.4638 18234.4623 0.0000 0.0000 34548.8651 -155514.7221 299.6257 -190063.5872 -155428.0533 299.4588 -14.4471 21.1903 562141.2004 10.2761 10.1517 PRESSURE: 2494000 212.109 -66.2401 72.9923 -66.24 146.383 -49.9121 72.992 -49.9114 26.673 GPRESSURE: 2494000 247.205 -38.8195 80.7393 -76.381 174.474 -129.299 71.3095 9.07154 51.3704 PRESSAVG: 2494000 31.5525 14.6798 -17.2423 14.6798 4.65385 14.5005 -17.2423 14.5005 -18.2668 GPRESSAVG: 2494000 31.5609 14.6307 -17.0703 14.8349 4.56002 15.031 -17.2461 14.2457 -18.368 TIMING: 2494000 CPU: 6495.77, 0.00255898/step Wall: 6495.77, 0.00255898/step, 5.33547 hours remaining, 212.097656 MB of memory in use. ENERGY: 2494000 603.5251 1838.0880 1708.7081 103.1702 -212834.3472 18597.8850 0.0000 0.0000 34580.7566 -155402.2142 299.9023 -189982.9709 -155310.1633 298.5066 128.3885 157.6829 561677.3954 5.9798 5.9177 PRESSURE: 2495000 105.3 60.1609 -8.75395 60.1602 150.879 45.4852 -8.75369 45.4849 -40.3654 GPRESSURE: 2495000 165.787 30.1645 88.7699 21.329 139.002 54.5436 -55.6097 -24.3893 11.8385 PRESSAVG: 2495000 -42.3569 5.20594 24.2481 5.20593 2.17103 -17.4607 24.2481 -17.4608 31.1453 GPRESSAVG: 2495000 -42.4075 5.3454 24.3268 5.0533 2.17223 -17.202 23.8378 -17.2874 31.1936 TIMING: 2495000 CPU: 6498.33, 0.00255527/step Wall: 6498.33, 0.00255527/step, 5.32702 hours remaining, 212.097656 MB of memory in use. ENERGY: 2495000 572.6753 1778.1400 1753.5540 97.3244 -212479.2314 18344.6945 0.0000 0.0000 34418.6324 -155514.2109 298.4962 -189932.8432 -155419.6006 299.1168 71.9379 105.5427 560911.1529 -3.0135 -3.0139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2495000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2495000 WRITING COORDINATES TO RESTART FILE AT STEP 2495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2496000 -94.5926 229.535 -247.934 229.533 -107.774 96.2562 -247.934 96.2568 111.97 GPRESSURE: 2496000 -53.8273 209.304 -259.805 204.978 -100.864 102.122 -239.094 65.3072 148.937 PRESSAVG: 2496000 -15.9364 5.43732 -29.6844 5.43732 13.9254 24.3436 -29.6845 24.3435 7.16132 GPRESSAVG: 2496000 -16.1408 6.01344 -30.346 5.46754 14.0366 23.7801 -29.5299 24.3372 7.1908 TIMING: 2496000 CPU: 6500.91, 0.00258757/step Wall: 6500.91, 0.00258757/step, 5.39364 hours remaining, 212.097656 MB of memory in use. ENERGY: 2496000 595.8205 1757.1152 1736.9700 87.0686 -212116.0341 18135.8724 0.0000 0.0000 34524.5402 -155278.6472 299.4147 -189803.1874 -155182.8811 298.7369 -30.1321 -1.9181 561720.5320 1.7168 1.6955 LDB: ============= START OF LOAD BALANCING ============== 6504.95 LDB: ============== END OF LOAD BALANCING =============== 6504.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6504.95 LDB: ============= START OF LOAD BALANCING ============== 6505.21 LDB: Largest compute 5786 load 0.023895 is 20.1% of average load 0.119080 LDB: Average compute 0.001338 is 1.1% of average load 0.119080 LDB: TIME 6505.21 LOAD: AVG 0.11908 MAX 0.169726 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 6505.21 LOAD: AVG 0.11908 MAX 0.169726 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 6505.21 LOAD: AVG 0.11908 MAX 0.169726 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 6505.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6505.22 PRESSURE: 2497000 46.4776 -120.4 -16.3791 -120.4 -125.735 75.3857 -16.3806 75.3859 30.3374 GPRESSURE: 2497000 69.8892 -126.068 -9.50671 -100.751 -116.567 73.0364 -55.4732 66.9952 97.9662 PRESSAVG: 2497000 31.7878 -15.5759 -9.24599 -15.5759 -17.4752 -16.7451 -9.24601 -16.7451 -17.6291 GPRESSAVG: 2497000 31.7977 -15.9999 -9.34577 -15.0146 -17.3659 -16.8417 -8.5101 -16.7713 -17.7673 TIMING: 2497000 CPU: 6503.48, 0.00257164/step Wall: 6503.48, 0.00257164/step, 5.35973 hours remaining, 211.625000 MB of memory in use. ENERGY: 2497000 582.9139 1796.5569 1729.9116 97.4019 -212107.7164 18207.0205 0.0000 0.0000 34466.6541 -155227.2575 298.9127 -189693.9117 -155137.0592 298.9157 -16.3068 17.0963 563101.0007 -1.1055 -1.1118 PRESSURE: 2498000 -222.104 -18.3527 -108.025 -18.3518 -273.933 146.758 -108.024 146.758 -65.4358 GPRESSURE: 2498000 -220.37 -45.3451 -74.5462 11.2393 -187.431 177.19 -80.3188 70.7737 -42.3248 PRESSAVG: 2498000 -17.3265 -4.24517 -1.90384 -4.24519 14.1517 -15.9898 -1.90385 -15.9898 -12.844 GPRESSAVG: 2498000 -17.1016 -3.76609 -1.59888 -4.67392 14.1995 -15.7571 -2.44119 -16.1651 -12.9825 TIMING: 2498000 CPU: 6506.05, 0.00256118/step Wall: 6506.05, 0.00256118/step, 5.33722 hours remaining, 211.828125 MB of memory in use. ENERGY: 2498000 610.5055 1794.5855 1732.8909 95.1605 -211854.7871 18024.9880 0.0000 0.0000 34427.3851 -155169.2714 298.5721 -189596.6566 -155077.0309 299.2870 -187.1576 -150.0418 562232.8645 -5.3396 -5.2949 PRESSURE: 2499000 -187.572 44.5316 -30.7943 44.5306 38.9079 24.2972 -30.795 24.2992 -140.911 GPRESSURE: 2499000 -182.208 -47.0718 -33.6122 38.383 99.0756 145.227 -79.9376 -41.3722 -124.841 PRESSAVG: 2499000 21.3108 15.1852 -23.9854 15.1852 13.9212 8.90005 -23.9854 8.90009 -9.76374 GPRESSAVG: 2499000 21.3478 15.2572 -24.2076 15.4482 13.7405 8.87661 -23.4109 8.62829 -9.67031 TIMING: 2499000 CPU: 6508.61, 0.00256201/step Wall: 6508.61, 0.00256201/step, 5.33823 hours remaining, 211.828125 MB of memory in use. ENERGY: 2499000 645.2685 1761.7631 1739.4610 100.7853 -212890.8750 18445.3362 0.0000 0.0000 34478.2966 -155719.9643 299.0137 -190198.2609 -155625.3871 298.9712 -96.5248 -69.3244 561130.4730 8.4894 8.4727 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2500000 WRITING COORDINATES TO RESTART FILE AT STEP 2500000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2500000 0.188085 195.374 -106.976 195.374 54.1751 -14.6287 -106.976 -14.63 -244.662 GPRESSURE: 2500000 9.89099 213.988 -144.275 191.145 80.5091 23.6952 -39.9464 -1.96132 -185.944 PRESSAVG: 2500000 0.621874 -4.86439 -3.17948 -4.86438 21.4531 -10.4477 -3.17949 -10.4476 -10.0874 GPRESSAVG: 2500000 0.849926 -5.31835 -2.54886 -4.83283 21.5267 -10.9842 -3.47919 -9.92273 -10.571 TIMING: 2500000 CPU: 6511.23, 0.00261991/step Wall: 6511.23, 0.00261991/step, 5.45814 hours remaining, 211.828125 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: 2500000 598.3407 1754.7589 1741.6820 97.0920 -212657.4709 18299.4393 0.0000 0.0000 34327.3868 -155838.7711 297.7049 -190166.1579 -155736.3243 297.3081 -63.4330 -31.8479 562564.3454 3.9959 3.9352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500000 WRITING VELOCITIES TO RESTART FILE AT STEP 2500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6515.27 LDB: ============== END OF LOAD BALANCING =============== 6515.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6515.27 LDB: ============= START OF LOAD BALANCING ============== 6515.53 LDB: Largest compute 5786 load 0.023570 is 19.8% of average load 0.119086 LDB: Average compute 0.001342 is 1.1% of average load 0.119086 LDB: TIME 6515.53 LOAD: AVG 0.119086 MAX 0.168915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.41 MB LDB: TIME 6515.53 LOAD: AVG 0.119086 MAX 0.168915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.41 MB LDB: TIME 6515.53 LOAD: AVG 0.119086 MAX 0.168915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6515.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6515.54 PRESSURE: 2501000 126.937 90.8341 -118.691 90.8348 191.484 -83.6799 -118.693 -83.6782 -9.50125 GPRESSURE: 2501000 156.316 28.699 -114.322 43.7647 232.871 -107.185 -128.545 -83.9859 24.1209 PRESSAVG: 2501000 23.4139 9.7865 -10.7381 9.78651 -22.1805 -6.45433 -10.7381 -6.45436 4.3767 GPRESSAVG: 2501000 23.2667 9.90554 -11.0682 9.95666 -22.3089 -5.90415 -10.9611 -6.42511 4.59724 TIMING: 2501000 CPU: 6513.81, 0.0025812/step Wall: 6513.81, 0.0025812/step, 5.37678 hours remaining, 211.308594 MB of memory in use. ENERGY: 2501000 602.6343 1782.7706 1764.9717 107.8730 -212770.6718 18485.9700 0.0000 0.0000 34609.2374 -155417.2148 300.1493 -190026.4522 -155327.7212 298.9355 102.9733 137.7695 561787.4139 1.8700 1.8517 PRESSURE: 2502000 18.2806 -87.3707 -52.0871 -87.3707 -225.405 -24.8823 -52.0878 -24.881 204.771 GPRESSURE: 2502000 38.9204 -13.9561 -52.2207 -134.45 -163.192 -69.3459 -53.7484 -37.0005 223.014 PRESSAVG: 2502000 3.36843 -24.1395 7.98627 -24.1395 -24.1553 -18.1995 7.98629 -18.1995 10.0082 GPRESSAVG: 2502000 3.48248 -24.0873 7.76222 -23.8351 -23.9052 -18.2328 8.6526 -18.2859 9.91476 TIMING: 2502000 CPU: 6516.37, 0.0025576/step Wall: 6516.37, 0.0025576/step, 5.32691 hours remaining, 211.511719 MB of memory in use. ENERGY: 2502000 591.7592 1809.7250 1729.8327 98.8657 -212436.9037 18291.2676 0.0000 0.0000 34388.0149 -155527.4386 298.2307 -189915.4536 -155437.0191 298.9436 -0.7845 32.9141 560503.4454 -3.5929 -3.5026 PRESSURE: 2503000 34.9201 45.9794 -108.273 45.9795 -110.638 -11.3435 -108.272 -11.3432 -184.906 GPRESSURE: 2503000 54.9189 44.9306 -130.881 73.1232 -88.3668 -49.0466 -117.762 49.3066 -127.522 PRESSAVG: 2503000 25.1568 -50.2966 -11.3657 -50.2966 -23.101 7.20326 -11.3657 7.20329 -6.40835 GPRESSAVG: 2503000 25.1594 -50.3123 -11.0841 -50.6817 -23.1029 7.07113 -11.8654 7.69813 -6.46024 TIMING: 2503000 CPU: 6518.92, 0.00255003/step Wall: 6518.92, 0.00255003/step, 5.31043 hours remaining, 211.511719 MB of memory in use. ENERGY: 2503000 581.7833 1777.7890 1731.7866 96.8314 -212178.6283 18105.0276 0.0000 0.0000 34426.2649 -155459.1454 298.5624 -189885.4103 -155375.3713 298.9192 -86.8744 -53.6566 560716.6017 -1.4508 -1.4679 PRESSURE: 2504000 -72.0322 -192.347 204.17 -192.346 87.0858 -49.7915 204.17 -49.7896 96.9352 GPRESSURE: 2504000 0.325281 -187.547 160.475 -192.943 123.617 -26.4839 178.103 -26.1258 94.0246 PRESSAVG: 2504000 5.22434 -28.4568 -15.0388 -28.4568 2.53753 -3.14472 -15.0388 -3.14469 -30.4988 GPRESSAVG: 2504000 5.21172 -28.581 -15.5038 -28.0797 2.57422 -3.57391 -15.3628 -3.34442 -30.4915 TIMING: 2504000 CPU: 6521.47, 0.0025521/step Wall: 6521.47, 0.0025521/step, 5.31403 hours remaining, 211.511719 MB of memory in use. ENERGY: 2504000 586.9173 1768.7599 1717.0586 99.1372 -212037.5090 18209.1718 0.0000 0.0000 34433.1506 -155223.3137 298.6221 -189656.4643 -155140.7439 298.8768 37.3296 72.6556 563039.3845 -7.5790 -7.5685 LDB: ============= START OF LOAD BALANCING ============== 6525.5 LDB: ============== END OF LOAD BALANCING =============== 6525.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6525.51 LDB: ============= START OF LOAD BALANCING ============== 6525.76 LDB: Largest compute 5786 load 0.020896 is 17.5% of average load 0.119072 LDB: Average compute 0.001335 is 1.1% of average load 0.119072 LDB: TIME 6525.76 LOAD: AVG 0.119072 MAX 0.169544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.227 MB LDB: TIME 6525.77 LOAD: AVG 0.119072 MAX 0.169544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.227 MB LDB: TIME 6525.77 LOAD: AVG 0.119072 MAX 0.169544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6525.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6525.77 WRITING VELOCITIES TO RESTART FILE AT STEP 2505000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2505000 WRITING COORDINATES TO RESTART FILE AT STEP 2505000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2505000 206.553 101.148 -28.3938 101.148 -4.41941 34.0703 -28.3929 34.0707 24.0255 GPRESSURE: 2505000 224.63 33.6067 -28.5139 127.75 19.0343 25.4325 63.7558 36.1402 68.5307 PRESSAVG: 2505000 21.5765 -20.9082 -3.09394 -20.9082 -2.44015 23.5305 -3.09393 23.5305 2.84207 GPRESSAVG: 2505000 21.6195 -21.0919 -2.99287 -21.0092 -2.29605 23.8588 -2.74152 23.4932 2.5677 TIMING: 2505000 CPU: 6524.31, 0.00284365/step Wall: 6524.31, 0.00284365/step, 5.92033 hours remaining, 212.226562 MB of memory in use. ENERGY: 2505000 591.6089 1800.9020 1775.4132 96.7413 -212509.0530 18287.1501 0.0000 0.0000 34571.8453 -155385.3923 299.8250 -189957.2376 -155290.8367 299.7875 75.3864 104.0650 561739.3124 7.3261 7.2970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2505000 PRESSURE: 2506000 157.136 -4.15088 30.3413 -4.15203 252.189 68.1663 30.3407 68.1656 202.149 GPRESSURE: 2506000 171.343 -21.2456 33.483 -50.7014 283.423 57.0917 66.4053 5.05859 247.445 PRESSAVG: 2506000 27.7143 -11.7229 8.07702 -11.7229 -10.8481 -15.571 8.07697 -15.5711 -4.20005 GPRESSAVG: 2506000 28.0449 -11.6329 8.36889 -11.5885 -11.2786 -15.9249 7.89805 -15.3624 -4.12674 TIMING: 2506000 CPU: 6526.97, 0.00265726/step Wall: 6526.97, 0.00265726/step, 5.53153 hours remaining, 212.226562 MB of memory in use. ENERGY: 2506000 563.7733 1749.5339 1750.6973 99.1115 -212766.7805 18526.5728 0.0000 0.0000 34425.6137 -155651.4779 298.5568 -190077.0917 -155558.6776 299.0698 203.8248 234.0701 560323.7873 4.2220 4.2132 PRESSURE: 2507000 -21.1236 -6.59298 25.2281 -6.59333 -193.488 -173.343 25.2276 -173.343 -59.3688 GPRESSURE: 2507000 -5.97766 2.08753 94.0212 -22.2517 -166.467 -125.022 -5.65458 -238.052 -10.4156 PRESSAVG: 2507000 0.787273 -21.7735 7.44211 -21.7735 -17.2137 -5.34309 7.44212 -5.34308 7.08204 GPRESSAVG: 2507000 0.682105 -21.7635 7.45407 -22.0006 -17.0341 -5.29774 7.40716 -5.47088 6.86689 TIMING: 2507000 CPU: 6529.52, 0.00255381/step Wall: 6529.52, 0.00255381/step, 5.31547 hours remaining, 212.226562 MB of memory in use. ENERGY: 2507000 579.4716 1815.6061 1716.2985 101.4566 -212271.3284 18175.3041 0.0000 0.0000 34462.8827 -155420.3088 298.8800 -189883.1916 -155328.3873 298.7157 -91.3269 -60.9534 560302.2832 -3.1148 -3.1617 PRESSURE: 2508000 -219.573 12.7837 -146.709 12.7845 16.5051 127.64 -146.71 127.639 -170.198 GPRESSURE: 2508000 -212.495 -10.0562 -130.331 22.2159 53.348 162.857 -49.935 159.657 -118.993 PRESSAVG: 2508000 9.57527 4.77862 12.3806 4.77861 -12.5577 -15.1907 12.3806 -15.1907 15.8205 GPRESSAVG: 2508000 9.70547 4.72263 12.1026 4.85778 -12.6231 -15.5708 12.6665 -14.8575 15.7896 TIMING: 2508000 CPU: 6532.08, 0.00255352/step Wall: 6532.08, 0.00255352/step, 5.31417 hours remaining, 212.226562 MB of memory in use. ENERGY: 2508000 610.1190 1743.3153 1734.3731 88.7383 -211976.2037 18075.4944 0.0000 0.0000 34630.1475 -155094.0160 300.3306 -189724.1635 -155002.8458 299.4126 -124.4221 -92.7136 562968.0324 4.2793 4.2907 LDB: ============= START OF LOAD BALANCING ============== 6536.11 LDB: ============== END OF LOAD BALANCING =============== 6536.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6536.11 LDB: ============= START OF LOAD BALANCING ============== 6536.37 LDB: Largest compute 5786 load 0.022682 is 19.1% of average load 0.119058 LDB: Average compute 0.001337 is 1.1% of average load 0.119058 LDB: TIME 6536.37 LOAD: AVG 0.119058 MAX 0.167817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 6536.37 LOAD: AVG 0.119058 MAX 0.167817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: TIME 6536.37 LOAD: AVG 0.119058 MAX 0.167817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: ============== END OF LOAD BALANCING =============== 6536.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6536.38 PRESSURE: 2509000 -214.421 -67.7796 -106.155 -67.7802 -174.758 -43.5822 -106.156 -43.581 -149.28 GPRESSURE: 2509000 -182.268 -48.9285 -185.746 -85.5697 -172.785 -21.2722 -65.0582 -75.2801 -76.2734 PRESSAVG: 2509000 47.4523 -11.5955 -15.0825 -11.5955 -33.5962 -14.9473 -15.0825 -14.9473 -5.42814 GPRESSAVG: 2509000 47.4422 -11.429 -15.2396 -11.7117 -33.4245 -14.7481 -15.4696 -14.7471 -5.40876 TIMING: 2509000 CPU: 6534.64, 0.00256778/step Wall: 6534.64, 0.00256778/step, 5.34313 hours remaining, 212.082031 MB of memory in use. ENERGY: 2509000 592.2946 1757.5403 1761.5512 109.2153 -212238.1759 18048.8617 0.0000 0.0000 34533.6938 -155435.0190 299.4941 -189968.7128 -155345.0365 299.2963 -179.4862 -143.7753 561998.5276 2.8093 2.8696 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2510000 WRITING COORDINATES TO RESTART FILE AT STEP 2510000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2510000 12.0151 -131.943 -59.6067 -131.944 69.4516 -59.2336 -59.6062 -59.2336 -17.1092 GPRESSURE: 2510000 25.0683 -88.6722 -67.0248 -139.542 144.252 -95.1905 -15.937 -16.143 0.601677 PRESSAVG: 2510000 -2.32203 -13.2146 14.0867 -13.2146 4.43062 -1.68756 14.0867 -1.68759 7.32951 GPRESSAVG: 2510000 -2.25591 -13.3773 14.5499 -12.9434 4.2424 -2.43452 14.4338 -1.83891 7.57182 TIMING: 2510000 CPU: 6537.26, 0.00261424/step Wall: 6537.26, 0.00261424/step, 5.43908 hours remaining, 212.082031 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: 2510000 620.0975 1827.5881 1723.0446 99.2801 -213081.1846 18627.4283 0.0000 0.0000 34519.8931 -155663.8528 299.3744 -190183.7459 -155568.2648 298.5973 21.4525 56.6408 561847.8358 3.1460 3.1861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2510000 WRITING VELOCITIES TO RESTART FILE AT STEP 2510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2511000 -97.4936 94.8316 -154.155 94.8322 240.813 -135.202 -154.155 -135.204 -160.501 GPRESSURE: 2511000 -40.5384 88.1565 -137.27 73.617 215.153 -113.729 -189.431 -111.992 -96.4861 PRESSAVG: 2511000 -1.08788 1.24199 -6.1864 1.24201 -11.5596 1.1511 -6.18643 1.15105 30.1961 GPRESSAVG: 2511000 -1.26099 1.301 -6.10616 0.984896 -11.2507 1.44727 -6.31315 1.20321 30.1646 TIMING: 2511000 CPU: 6539.94, 0.00268032/step Wall: 6539.94, 0.00268032/step, 5.57581 hours remaining, 212.082031 MB of memory in use. ENERGY: 2511000 610.4763 1800.1181 1760.6650 104.7678 -212844.6824 18207.1374 0.0000 0.0000 34479.5623 -155881.9555 299.0246 -190361.5178 -155788.9413 298.7576 -5.7271 26.0429 559858.9501 5.8495 5.8843 PRESSURE: 2512000 -70.3221 184.573 165.558 184.572 -177.983 -83.1493 165.557 -83.1484 -310.533 GPRESSURE: 2512000 -41.9216 77.366 130.62 209.645 -135.393 -165.204 215.925 -60.7998 -271.392 PRESSAVG: 2512000 29.9665 12.3409 7.32997 12.341 -2.15558 0.330467 7.32999 0.330446 -31.0583 GPRESSAVG: 2512000 30.2777 12.4818 6.83618 12.4571 -2.18043 1.04709 7.25307 -0.28732 -31.3378 TIMING: 2512000 CPU: 6542.5, 0.00255937/step Wall: 6542.5, 0.00255937/step, 5.32348 hours remaining, 212.082031 MB of memory in use. ENERGY: 2512000 620.0153 1852.8709 1729.6772 101.2949 -212162.4539 17982.9844 0.0000 0.0000 34531.7213 -155343.8898 299.4770 -189875.6112 -155246.3506 298.9252 -186.2794 -149.5689 561608.7695 -1.0825 -1.0802 LDB: ============= START OF LOAD BALANCING ============== 6546.53 LDB: ============== END OF LOAD BALANCING =============== 6546.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6546.53 LDB: ============= START OF LOAD BALANCING ============== 6546.79 LDB: Largest compute 5786 load 0.021657 is 18.2% of average load 0.119050 LDB: Average compute 0.001334 is 1.1% of average load 0.119050 LDB: TIME 6546.79 LOAD: AVG 0.11905 MAX 0.172106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.531 MB LDB: TIME 6546.79 LOAD: AVG 0.11905 MAX 0.172106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.535 MB LDB: TIME 6546.79 LOAD: AVG 0.11905 MAX 0.172106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6546.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6546.8 PRESSURE: 2513000 -137.664 77.3984 -61.5587 77.3981 290.262 -126.455 -61.5583 -126.456 20.7822 GPRESSURE: 2513000 -83.5567 96.8831 -68.0178 6.81102 272.159 -215.802 -78.6095 -60.7456 79.3808 PRESSAVG: 2513000 -19.0647 -13.6366 8.2183 -13.6366 -9.85538 -15.4982 8.21828 -15.4983 30.7632 GPRESSAVG: 2513000 -19.0351 -13.7452 7.87042 -13.9664 -10.058 -16.3692 8.98307 -15.0699 31.0321 TIMING: 2513000 CPU: 6545.07, 0.00256825/step Wall: 6545.07, 0.00256825/step, 5.34124 hours remaining, 212.144531 MB of memory in use. ENERGY: 2513000 614.3782 1808.0211 1743.4653 89.6008 -212159.8511 18143.7376 0.0000 0.0000 34489.7955 -155270.8527 299.1134 -189760.6481 -155174.6158 299.1300 57.7934 89.3277 561321.7424 0.6144 0.6463 PRESSURE: 2514000 72.2366 -146.885 65.3115 -146.884 99.895 83.2136 65.3111 83.2126 42.2856 GPRESSURE: 2514000 104.946 -61.711 114.35 -192.508 73.0762 87.398 -67.9115 102.697 144.989 PRESSAVG: 2514000 30.9069 -47.1423 4.39292 -47.1422 -19.8077 -22.9856 4.39293 -22.9856 -7.33291 GPRESSAVG: 2514000 30.6994 -47.3684 4.99372 -47.2544 -19.5434 -22.8281 3.96865 -22.7865 -7.41049 TIMING: 2514000 CPU: 6547.62, 0.00255661/step Wall: 6547.62, 0.00255661/step, 5.31633 hours remaining, 212.144531 MB of memory in use. ENERGY: 2514000 622.3697 1813.9693 1778.2438 95.9221 -212591.8098 18453.0511 0.0000 0.0000 34610.1099 -155218.1440 300.1568 -189828.2539 -155130.9746 299.3225 71.4724 107.6704 563010.1242 1.2554 1.2485 PRESSURE: 2515000 -41.0729 80.9269 138.253 80.927 -332.309 61.7159 138.251 61.7176 48.1265 GPRESSURE: 2515000 3.75308 72.0775 154.172 102.772 -224.363 59.1953 127.503 65.261 -5.86574 PRESSAVG: 2515000 1.99747 -5.87385 0.390674 -5.87388 -0.945226 -21.1927 0.390698 -21.1926 -2.07507 GPRESSAVG: 2515000 2.14666 -5.87888 0.288366 -5.58291 -0.829789 -21.0331 0.313845 -21.5671 -2.35534 TIMING: 2515000 CPU: 6550.19, 0.00256235/step Wall: 6550.19, 0.00256235/step, 5.32756 hours remaining, 212.144531 MB of memory in use. ENERGY: 2515000 586.4050 1831.0939 1756.9497 111.2640 -212224.5617 18366.3124 0.0000 0.0000 34410.2964 -155162.2403 298.4239 -189572.5367 -155075.2512 299.3388 -108.4185 -75.4919 563961.2728 -0.3409 -0.3462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2515000 WRITING COORDINATES TO DCD FILE MD.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 -57.7433 34.2763 -137.734 34.2757 -148.276 -41.247 -137.735 -41.247 18.7166 GPRESSURE: 2516000 -25.5145 132.165 -127.289 68.5351 -104.774 -53.341 -140.021 -47.9187 36.5797 PRESSAVG: 2516000 1.35339 9.9424 -0.579775 9.94238 20.4102 -13.0741 -0.579727 -13.0741 -24.2817 GPRESSAVG: 2516000 1.55308 9.93214 -0.210716 9.85942 20.2216 -13.3002 -0.410058 -12.668 -24.0859 TIMING: 2516000 CPU: 6553.35, 0.00316543/step Wall: 6553.35, 0.00316543/step, 6.58058 hours remaining, 212.144531 MB of memory in use. ENERGY: 2516000 640.3558 1849.1861 1752.6241 97.5536 -212210.6801 18310.9374 0.0000 0.0000 34453.5392 -155106.4839 298.7990 -189560.0231 -155009.8973 299.6306 -62.4342 -31.2364 563623.4633 -0.8394 -0.7704 LDB: ============= START OF LOAD BALANCING ============== 6557.39 LDB: ============== END OF LOAD BALANCING =============== 6557.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6557.39 LDB: ============= START OF LOAD BALANCING ============== 6557.65 LDB: Largest compute 5794 load 0.022675 is 19.0% of average load 0.119119 LDB: Average compute 0.001334 is 1.1% of average load 0.119119 LDB: TIME 6557.65 LOAD: AVG 0.119119 MAX 0.168383 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 6557.65 LOAD: AVG 0.119119 MAX 0.168383 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 6557.65 LOAD: AVG 0.119119 MAX 0.168383 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6557.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6557.66 PRESSURE: 2517000 47.0527 -17.5651 -42.6271 -17.5653 189.371 -84.5845 -42.6278 -84.5842 51.1737 GPRESSURE: 2517000 73.4008 102.209 -70.0558 -22.4525 232.19 -154.607 19.1712 -100.191 75.9563 PRESSAVG: 2517000 -1.84928 -4.60758 -9.61389 -4.60763 3.46908 -11.9586 -9.6139 -11.9586 3.51224 GPRESSAVG: 2517000 -1.52162 -4.43914 -9.48492 -4.86901 3.49059 -11.8895 -10.1339 -12.3679 3.23248 TIMING: 2517000 CPU: 6555.92, 0.00257211/step Wall: 6555.92, 0.00257211/step, 5.34643 hours remaining, 211.375000 MB of memory in use. ENERGY: 2517000 633.9513 1752.3167 1745.6979 86.1090 -212862.9706 18479.2174 0.0000 0.0000 34663.2397 -155502.4386 300.6176 -190165.6784 -155411.5434 299.7522 95.8658 127.1825 559627.7595 1.7107 1.7338 PRESSURE: 2518000 8.13192 58.1929 14.0038 58.1933 -8.0972 -25.3184 14.005 -25.3177 6.79454 GPRESSURE: 2518000 54.5337 74.4402 32.4775 10.9893 68.5744 -46.6197 -53.1427 -31.9694 -20.249 PRESSAVG: 2518000 4.66912 -26.6895 -38.2183 -26.6895 -9.51001 -6.26268 -38.2183 -6.26262 -1.2207 GPRESSAVG: 2518000 4.87464 -26.5338 -38.1734 -26.3976 -9.61411 -6.02105 -38.3383 -5.9819 -1.35343 TIMING: 2518000 CPU: 6558.48, 0.00255293/step Wall: 6558.48, 0.00255293/step, 5.30584 hours remaining, 211.578125 MB of memory in use. ENERGY: 2518000 608.0988 1809.3142 1724.1647 99.1703 -211848.3155 18204.0172 0.0000 0.0000 34511.0615 -154892.4887 299.2978 -189403.5503 -154798.5502 299.6969 2.2764 34.2864 562808.0974 -2.0205 -2.0310 PRESSURE: 2519000 -112.846 -59.1812 -19.9823 -59.1801 120.845 -149.706 -19.9815 -149.707 -98.448 GPRESSURE: 2519000 -128.929 -82.0863 -1.62748 -42.8596 185.758 -268.319 -32.6272 -199.35 -52.0118 PRESSAVG: 2519000 8.67311 4.43409 -11.5526 4.43409 47.353 -19.6236 -11.5526 -19.6236 -47.9898 GPRESSAVG: 2519000 8.22893 4.65093 -11.6044 4.55013 47.7999 -19.8307 -11.3883 -19.7807 -47.8139 TIMING: 2519000 CPU: 6561.03, 0.00255535/step Wall: 6561.03, 0.00255535/step, 5.31016 hours remaining, 211.578125 MB of memory in use. ENERGY: 2519000 605.9467 1794.6916 1757.1969 120.2598 -212065.7752 18186.5561 0.0000 0.0000 34611.2448 -154989.8793 300.1667 -189601.1242 -154899.8477 300.7945 -30.1495 1.6059 562126.3524 2.6788 2.7383 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2520000 WRITING COORDINATES TO RESTART FILE AT STEP 2520000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2520000 -47.621 -54.8172 -16.6791 -54.8183 -37.7014 42.9728 -16.6787 42.9724 -303.614 GPRESSURE: 2520000 -9.00685 -6.25815 -42.1185 -39.2287 1.66802 67.1488 -17.428 75.2196 -279.285 PRESSAVG: 2520000 -6.04602 -33.88 21.1087 -33.8801 -0.448643 1.51767 21.1087 1.51765 -2.12851 GPRESSAVG: 2520000 -5.93026 -33.4965 21.161 -33.9986 -0.45668 1.42776 21.0094 1.75672 -2.18319 TIMING: 2520000 CPU: 6563.88, 0.00284458/step Wall: 6563.88, 0.00284458/step, 5.91039 hours remaining, 211.703125 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: 2520000 601.5028 1747.2972 1759.9919 101.2383 -211865.8174 18063.2302 0.0000 0.0000 34532.9088 -155059.6481 299.4873 -189592.5569 -154971.7770 299.7871 -129.6455 -95.5412 562452.6602 -2.8744 -2.8567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2520000 WRITING VELOCITIES TO RESTART FILE AT STEP 2520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6568 LDB: ============== END OF LOAD BALANCING =============== 6568 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6568 LDB: ============= START OF LOAD BALANCING ============== 6568.26 LDB: Largest compute 5794 load 0.022420 is 18.8% of average load 0.119125 LDB: Average compute 0.001338 is 1.1% of average load 0.119125 LDB: TIME 6568.26 LOAD: AVG 0.119125 MAX 0.167532 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.527 MB LDB: TIME 6568.26 LOAD: AVG 0.119125 MAX 0.167532 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.73 MB LDB: TIME 6568.26 LOAD: AVG 0.119125 MAX 0.167532 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.73 MB LDB: ============== END OF LOAD BALANCING =============== 6568.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6568.27 PRESSURE: 2521000 -126.876 85.8196 2.98251 85.8209 -59.8275 107.832 2.98274 107.833 -285.647 GPRESSURE: 2521000 -111.75 63.885 51.1076 60.8829 -5.33613 152.043 -73.7217 81.5436 -260.839 PRESSAVG: 2521000 25.1 -22.5829 3.14373 -22.5829 17.4483 2.51479 3.14372 2.51485 -31.5166 GPRESSAVG: 2521000 25.0215 -22.9262 3.21067 -22.3931 17.2058 2.46383 3.3269 2.62866 -31.356 TIMING: 2521000 CPU: 6566.54, 0.00266854/step Wall: 6566.54, 0.00266854/step, 5.5439 hours remaining, 210.664062 MB of memory in use. ENERGY: 2521000 586.0653 1785.8319 1724.0805 116.8491 -212021.1446 17962.3090 0.0000 0.0000 34460.3745 -155385.6342 298.8582 -189846.0087 -155283.8473 299.4062 -157.4501 -125.9749 561185.5919 3.6772 3.6238 PRESSURE: 2522000 -231.595 -75.4243 73.3305 -75.4243 -38.0877 -13.7965 73.3309 -13.7974 -510.915 GPRESSURE: 2522000 -176.935 -91.8777 118.333 18.4797 -31.9223 46.9924 36.0104 42.2893 -470.755 PRESSAVG: 2522000 -34.0598 -22.2229 -8.07141 -22.223 -13.2658 15.3934 -8.0714 15.3934 40.2927 GPRESSAVG: 2522000 -34.3619 -22.2046 -7.92953 -22.2872 -12.954 15.3299 -7.99865 14.8173 40.2623 TIMING: 2522000 CPU: 6569.11, 0.002568/step Wall: 6569.11, 0.002568/step, 5.33432 hours remaining, 210.808594 MB of memory in use. ENERGY: 2522000 628.7239 1782.4183 1738.5891 111.2878 -212029.2892 17842.9448 0.0000 0.0000 34352.8019 -155572.5234 297.9253 -189925.3252 -155480.4011 298.9624 -260.1992 -226.5373 561398.5896 -2.3443 -2.3512 PRESSURE: 2523000 19.739 5.02662 -45.6312 5.02474 101.312 134.971 -45.6318 134.971 -176.548 GPRESSURE: 2523000 20.48 -106.743 -37.7525 147.9 157.053 115.374 7.65496 112.913 -137.853 PRESSAVG: 2523000 3.7246 15.154 -13.28 15.154 3.4272 21.8179 -13.28 21.8179 8.4487 GPRESSAVG: 2523000 3.95938 15.3834 -13.7154 14.8799 3.18865 21.9368 -13.4176 22.5004 8.48867 TIMING: 2523000 CPU: 6571.69, 0.00257253/step Wall: 6571.69, 0.00257253/step, 5.343 hours remaining, 210.808594 MB of memory in use. ENERGY: 2523000 614.4212 1789.4759 1728.7781 102.9218 -212534.1736 18344.6176 0.0000 0.0000 34493.2064 -155460.7526 299.1430 -189953.9590 -155364.6670 299.1247 -18.4989 13.2269 559163.4692 5.2002 5.2122 PRESSURE: 2524000 26.7585 -82.0241 -0.506729 -82.0245 170.204 42.3899 -0.50604 42.3902 128.92 GPRESSURE: 2524000 74.5345 -29.6944 44.9358 -18.163 247.698 9.35393 -23.9489 46.8899 112.122 PRESSAVG: 2524000 30.1791 2.75321 -3.24202 2.75321 -10.0775 -3.21025 -3.24202 -3.2103 -27.9615 GPRESSAVG: 2524000 30.0613 2.41533 -2.98326 3.36665 -9.81719 -3.38327 -3.73318 -2.96844 -27.9658 TIMING: 2524000 CPU: 6574.25, 0.00256539/step Wall: 6574.25, 0.00256539/step, 5.32746 hours remaining, 210.808594 MB of memory in use. ENERGY: 2524000 573.6708 1752.7665 1727.2105 105.3824 -212613.6187 18467.7950 0.0000 0.0000 34701.0310 -155285.7625 300.9453 -189986.7935 -155196.2312 299.4982 108.6274 144.7851 562956.7298 -2.6199 -2.5739 LDB: ============= START OF LOAD BALANCING ============== 6578.29 LDB: ============== END OF LOAD BALANCING =============== 6578.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6578.29 LDB: ============= START OF LOAD BALANCING ============== 6578.55 LDB: Largest compute 5786 load 0.021884 is 18.4% of average load 0.119107 LDB: Average compute 0.001336 is 1.1% of average load 0.119107 LDB: TIME 6578.55 LOAD: AVG 0.119107 MAX 0.169435 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.379 MB LDB: TIME 6578.55 LOAD: AVG 0.119107 MAX 0.169435 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.379 MB LDB: TIME 6578.55 LOAD: AVG 0.119107 MAX 0.169435 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.379 MB LDB: ============== END OF LOAD BALANCING =============== 6578.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6578.56 PRESSURE: 2525000 -149.373 67.2206 70.2298 67.2211 -107.851 135.067 70.2293 135.065 70.6225 GPRESSURE: 2525000 -119.899 33.5086 82.6031 88.4377 -68.2771 166.035 125.872 164.25 89.9737 PRESSAVG: 2525000 -34.8022 -32.4182 7.60481 -32.4182 31.163 12.8762 7.60482 12.8762 24.9294 GPRESSAVG: 2525000 -34.5373 -31.8916 7.7175 -32.8806 30.8482 13.0328 7.52305 12.5935 24.7953 TIMING: 2525000 CPU: 6576.83, 0.00257622/step Wall: 6576.83, 0.00257622/step, 5.34924 hours remaining, 211.828125 MB of memory in use. ENERGY: 2525000 576.6876 1765.6893 1788.1047 108.4673 -212572.3032 18182.3072 0.0000 0.0000 34269.4788 -155881.5683 297.2027 -190151.0471 -155789.6913 298.8364 -62.2006 -32.7341 561609.2553 7.0967 7.0354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2525000 WRITING COORDINATES TO DCD FILE MD.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 -344.682 -118.565 72.3867 -118.564 -139.177 -7.64419 72.3871 -7.64441 -96.4316 GPRESSURE: 2526000 -243.274 -167.524 108.42 -150.555 -88.0982 -97.7931 33.5109 145.723 -141.164 PRESSAVG: 2526000 -11.6405 -6.18675 32.5893 -6.18671 11.1196 9.40045 32.5893 9.40044 8.96773 GPRESSAVG: 2526000 -11.667 -6.45571 33.1815 -6.277 11.3354 9.238 32.5851 9.57532 8.94473 TIMING: 2526000 CPU: 6579.4, 0.00257408/step Wall: 6579.4, 0.00257408/step, 5.34407 hours remaining, 211.898438 MB of memory in use. ENERGY: 2526000 622.8794 1811.3486 1740.5645 100.2983 -212693.5434 18251.0485 0.0000 0.0000 34310.5643 -155856.8397 297.5590 -190167.4040 -155764.5753 297.9481 -193.4302 -157.5120 562876.6948 2.8156 2.8710 PRESSURE: 2527000 28.8367 -58.2279 -131.851 -58.2288 -140.145 -126.798 -131.851 -126.798 35.6848 GPRESSURE: 2527000 71.0092 -23.5277 -258.602 -53.1683 -112.642 -95.7957 -114.068 -147.664 54.4174 PRESSAVG: 2527000 3.09117 -5.96128 15.5397 -5.96127 -0.76313 -16.3242 15.5397 -16.3242 -1.29953 GPRESSAVG: 2527000 2.99949 -6.12569 14.7457 -5.63736 -0.686767 -16.4679 15.8323 -16.4083 -1.28274 TIMING: 2527000 CPU: 6581.96, 0.00255678/step Wall: 6581.96, 0.00255678/step, 5.30745 hours remaining, 211.898438 MB of memory in use. ENERGY: 2527000 560.2873 1789.0946 1725.5898 92.5415 -212430.5570 18118.2606 0.0000 0.0000 34495.5244 -155649.2588 299.1631 -190144.7832 -155551.3492 298.6242 -25.2079 4.2615 559509.2841 0.3428 0.3433 PRESSURE: 2528000 169.138 21.1845 -204.096 21.1837 13.6656 -120.333 -204.098 -120.331 238.83 GPRESSURE: 2528000 221.123 92.1942 -277.504 -103.224 52.3284 -76.5426 -218.21 -191.452 264.665 PRESSAVG: 2528000 13.5977 -13.9842 1.98963 -13.9842 -16.6264 3.51971 1.98963 3.5197 15.4744 GPRESSAVG: 2528000 13.3864 -13.9159 2.49052 -14.2009 -16.7453 3.89975 1.58975 3.13968 15.7261 TIMING: 2528000 CPU: 6584.52, 0.00255837/step Wall: 6584.52, 0.00255837/step, 5.31004 hours remaining, 211.898438 MB of memory in use. ENERGY: 2528000 618.9565 1791.0687 1761.0427 102.9330 -213156.0179 18699.8214 0.0000 0.0000 34296.6032 -155885.5924 297.4379 -190182.1957 -155790.2464 298.0887 140.5446 179.3721 557669.8244 4.1486 4.1224 LDB: ============= START OF LOAD BALANCING ============== 6588.55 LDB: ============== END OF LOAD BALANCING =============== 6588.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6588.55 LDB: ============= START OF LOAD BALANCING ============== 6588.81 LDB: Largest compute 5786 load 0.022696 is 19.1% of average load 0.119010 LDB: Average compute 0.001333 is 1.1% of average load 0.119010 LDB: TIME 6588.81 LOAD: AVG 0.11901 MAX 0.168927 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.113 MB LDB: TIME 6588.81 LOAD: AVG 0.11901 MAX 0.168927 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: TIME 6588.81 LOAD: AVG 0.11901 MAX 0.168927 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: ============== END OF LOAD BALANCING =============== 6588.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6588.82 PRESSURE: 2529000 -53.6499 -122.451 28.876 -122.452 153.088 46.7852 28.8767 46.785 -107.192 GPRESSURE: 2529000 -7.23227 -107.246 83.2926 -187.852 140.376 151.803 -33.5579 54.0821 -46.4667 PRESSAVG: 2529000 -52.8346 40.5261 -2.04787 40.526 36.9596 28.8406 -2.04784 28.8406 26.0567 GPRESSAVG: 2529000 -52.7959 40.7956 -2.40383 40.0677 36.857 28.9361 -1.82597 29.7339 25.9714 TIMING: 2529000 CPU: 6587.09, 0.00257691/step Wall: 6587.09, 0.00257691/step, 5.34781 hours remaining, 212.601562 MB of memory in use. ENERGY: 2529000 630.8494 1785.4949 1751.4117 97.0230 -212280.3103 18161.7868 0.0000 0.0000 34448.0071 -155405.7375 298.7510 -189853.7446 -155305.3241 297.8520 -2.5845 28.8923 561303.8312 3.3939 3.3442 PRESSURE: 2530000 205.596 104.499 54.4039 104.499 196.888 -127.796 54.404 -127.796 410.512 GPRESSURE: 2530000 221.696 113.062 36.2322 83.701 226.238 -131.3 -11.9978 -92.789 464.788 PRESSAVG: 2530000 -8.08936 -10.1324 22.8452 -10.1324 28.0572 4.99665 22.8452 4.99667 8.37085 GPRESSAVG: 2530000 -7.85119 -10.0602 22.6356 -10.0025 28.0912 4.98243 22.7326 4.4309 7.98577 TIMING: 2530000 CPU: 6589.65, 0.00256091/step Wall: 6589.65, 0.00256091/step, 5.3139 hours remaining, 212.800781 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: 2530000 585.1367 1850.7846 1708.2753 108.2070 -212984.8007 18696.4948 0.0000 0.0000 34636.6637 -155399.2386 300.3871 -190035.9022 -155303.8656 298.9871 270.9987 304.2406 561071.0496 9.4462 9.4086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2530000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2530000 WRITING COORDINATES TO RESTART FILE AT STEP 2530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2531000 9.95747 36.1418 107.737 36.1428 392.379 -19.4799 107.736 -19.4809 70.5161 GPRESSURE: 2531000 21.4303 26.1936 104.39 74.0347 434.511 -36.413 89.8889 -96.1214 109.474 PRESSAVG: 2531000 -4.78096 36.7986 16.7608 36.7986 4.13389 -36.2496 16.7607 -36.2496 -7.429 GPRESSAVG: 2531000 -4.87936 36.5926 16.7855 37.124 4.04775 -36.7459 16.5235 -35.9577 -7.27409 TIMING: 2531000 CPU: 6592.34, 0.00269056/step Wall: 6592.34, 0.00269056/step, 5.58217 hours remaining, 212.800781 MB of memory in use. ENERGY: 2531000 600.1708 1765.2043 1750.9175 104.6357 -212830.2640 18559.2075 0.0000 0.0000 34323.8497 -155726.2785 297.6742 -190050.1282 -155624.9614 298.7607 157.6175 188.4716 560952.6294 -2.6920 -2.7019 PRESSURE: 2532000 -129.873 141.875 -74.431 141.876 -95.2125 6.15539 -74.4316 6.15611 106.631 GPRESSURE: 2532000 -69.6951 106.338 -89.4277 111.923 -32.0088 49.7883 -77.1958 58.236 89.5173 PRESSAVG: 2532000 -10.2043 6.1752 6.59273 6.17518 7.93837 -27.5354 6.59273 -27.5354 6.51497 GPRESSAVG: 2532000 -10.0299 6.02269 6.72046 6.26516 7.75991 -27.2991 6.97684 -27.6582 6.5852 TIMING: 2532000 CPU: 6594.91, 0.00256234/step Wall: 6594.91, 0.00256234/step, 5.31543 hours remaining, 212.800781 MB of memory in use. ENERGY: 2532000 605.2901 1756.4611 1732.1219 104.5128 -212722.4965 18425.8670 0.0000 0.0000 34367.4372 -155730.8064 298.0522 -190098.2436 -155644.2450 298.4057 -39.4847 -4.0622 562239.8628 1.4164 1.4384 LDB: ============= START OF LOAD BALANCING ============== 6598.94 LDB: ============== END OF LOAD BALANCING =============== 6598.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6598.94 LDB: ============= START OF LOAD BALANCING ============== 6599.2 LDB: Largest compute 5794 load 0.023361 is 19.6% of average load 0.119008 LDB: Average compute 0.001331 is 1.1% of average load 0.119008 LDB: TIME 6599.2 LOAD: AVG 0.119008 MAX 0.16902 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.285 MB LDB: TIME 6599.2 LOAD: AVG 0.119008 MAX 0.16902 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.285 MB LDB: TIME 6599.2 LOAD: AVG 0.119008 MAX 0.16902 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6599.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6599.21 PRESSURE: 2533000 -160.119 -212.038 84.2745 -212.037 317.359 -5.89837 84.2744 -5.89847 -263.391 GPRESSURE: 2533000 -163.929 -230.531 76.9208 -142.672 410.765 -54.3251 76.9635 42.7615 -248.135 PRESSAVG: 2533000 27.8387 -27.8338 -1.52014 -27.8338 -36.9974 -12.7024 -1.52015 -12.7023 4.75269 GPRESSAVG: 2533000 27.5519 -27.261 -1.52232 -28.3814 -36.6617 -12.5496 -1.29353 -12.9602 4.9801 TIMING: 2533000 CPU: 6597.48, 0.00257322/step Wall: 6597.48, 0.00257322/step, 5.33728 hours remaining, 210.035156 MB of memory in use. ENERGY: 2533000 601.7892 1719.8683 1743.9476 93.5324 -212604.4482 18372.4282 0.0000 0.0000 34595.2963 -155477.5863 300.0284 -190072.8827 -155377.7614 298.6472 -35.3838 -0.4332 561172.4587 -1.4687 -1.3766 PRESSURE: 2534000 69.284 68.6429 100.256 68.6431 -113.303 133.932 100.255 133.933 -27.3648 GPRESSURE: 2534000 76.1143 181.072 47.5228 5.94607 -38.0949 107.261 123.11 163.836 -5.50557 PRESSAVG: 2534000 6.29115 -2.13762 33.473 -2.13758 11.0723 -13.2157 33.4729 -13.2158 -26.541 GPRESSAVG: 2534000 6.50474 -2.34264 33.6484 -1.76932 10.9368 -13.2715 33.3572 -13.0231 -26.7761 TIMING: 2534000 CPU: 6600.04, 0.00256192/step Wall: 6600.04, 0.00256192/step, 5.31313 hours remaining, 210.035156 MB of memory in use. ENERGY: 2534000 617.4793 1761.8267 1747.6169 109.9771 -212532.2957 18400.1364 0.0000 0.0000 34499.4136 -155395.8457 299.1968 -189895.2593 -155304.8248 298.4479 -23.7945 10.8379 563198.3488 -3.0592 -3.1115 PRESSURE: 2535000 194.087 205.81 14.0688 205.811 91.934 -41.4492 14.0679 -41.4511 197.472 GPRESSURE: 2535000 204.235 141.807 4.17278 296.33 162.29 -14.3754 -57.7033 -13.0073 222.947 PRESSAVG: 2535000 19.8167 15.6988 -3.55449 15.6988 -30.2048 8.82894 -3.55453 8.829 25.4783 GPRESSAVG: 2535000 19.7911 15.4606 -3.68297 15.6807 -30.109 9.22101 -3.40998 8.65054 25.4415 TIMING: 2535000 CPU: 6602.61, 0.0025632/step Wall: 6602.61, 0.0025632/step, 5.31507 hours remaining, 210.035156 MB of memory in use. ENERGY: 2535000 590.2246 1780.2179 1715.0143 108.7227 -212639.3346 18488.9179 0.0000 0.0000 34272.7981 -155683.4390 297.2315 -189956.2372 -155597.0607 298.9623 161.1644 196.4907 561194.7681 5.0301 5.0412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2535000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2535000 WRITING COORDINATES TO RESTART FILE AT STEP 2535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2536000 11.4388 5.50361 -134.251 5.50238 -117.691 113.165 -134.252 113.165 32.2957 GPRESSURE: 2536000 -7.11388 31.1883 -239.714 -41.9113 -12.5316 86.5863 -117.703 76.613 54.3843 PRESSAVG: 2536000 -10.0153 14.2954 5.00423 14.2954 28.9435 5.47716 5.00426 5.47711 -8.28831 GPRESSAVG: 2536000 -9.97358 14.4961 5.1752 13.8442 28.8236 5.06075 4.94083 5.44729 -8.07134 TIMING: 2536000 CPU: 6605.19, 0.00258051/step Wall: 6605.19, 0.00258051/step, 5.35025 hours remaining, 210.035156 MB of memory in use. ENERGY: 2536000 573.6539 1799.7962 1700.1865 91.4340 -212610.9087 18333.8337 0.0000 0.0000 34444.2796 -155667.7249 298.7187 -190112.0045 -155565.5708 298.4317 -24.6522 11.5796 562369.7870 3.5466 3.5929 LDB: ============= START OF LOAD BALANCING ============== 6609.22 LDB: ============== END OF LOAD BALANCING =============== 6609.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6609.22 LDB: ============= START OF LOAD BALANCING ============== 6609.48 LDB: Largest compute 5794 load 0.022298 is 18.7% of average load 0.119113 LDB: Average compute 0.001334 is 1.1% of average load 0.119113 LDB: TIME 6609.48 LOAD: AVG 0.119113 MAX 0.165115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 6609.48 LOAD: AVG 0.119113 MAX 0.165115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: TIME 6609.48 LOAD: AVG 0.119113 MAX 0.165115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: ============== END OF LOAD BALANCING =============== 6609.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6609.49 PRESSURE: 2537000 8.09027 45.0723 -48.0329 45.0729 166.052 -134.782 -48.0331 -134.782 -225.755 GPRESSURE: 2537000 59.7538 -43.406 -65.119 51.2142 168.239 -137.456 -39.0519 -62.4739 -187.569 PRESSAVG: 2537000 23.9016 24.7119 42.6865 24.7119 -22.463 -5.40254 42.6865 -5.40255 4.31895 GPRESSAVG: 2537000 23.7651 24.5613 42.3425 25.0104 -22.0778 -5.34118 43.1699 -5.44606 4.34607 TIMING: 2537000 CPU: 6607.75, 0.00256842/step Wall: 6607.75, 0.00256842/step, 5.32448 hours remaining, 211.777344 MB of memory in use. ENERGY: 2537000 599.7026 1791.8037 1752.2422 91.8320 -212550.2370 18248.2319 0.0000 0.0000 34522.4702 -155543.9545 299.3968 -190066.4247 -155454.0700 298.9368 -17.2041 13.4746 563097.6849 1.9192 2.0111 PRESSURE: 2538000 -159.687 69.6474 -17.2707 69.6474 89.9996 13.8227 -17.2709 13.8234 -48.8262 GPRESSURE: 2538000 -173.678 84.206 66.7075 85.3255 156.607 73.3466 -83.2201 4.03608 0.402859 PRESSAVG: 2538000 15.1175 -5.91432 32.2286 -5.91432 -23.6508 -15.1467 32.2286 -15.1467 2.52538 GPRESSAVG: 2538000 15.0474 -5.91273 32.9247 -5.89862 -23.7581 -15.2364 31.6445 -14.8383 2.74347 TIMING: 2538000 CPU: 6610.31, 0.00255723/step Wall: 6610.31, 0.00255723/step, 5.30057 hours remaining, 211.847656 MB of memory in use. ENERGY: 2538000 607.7859 1732.9436 1730.1083 102.0696 -212300.8146 18325.5328 0.0000 0.0000 34395.5557 -155406.8187 298.2961 -189802.3744 -155305.9802 298.9116 -39.5046 -5.5561 563776.2449 -2.0026 -1.9891 PRESSURE: 2539000 164.936 -26.3407 101.38 -26.3391 271.279 5.03163 101.381 5.03242 15.5209 GPRESSURE: 2539000 223.584 -52.8621 126.959 -21.3237 304.85 55.7092 58.895 -38.01 21.7617 PRESSAVG: 2539000 -19.3093 5.50349 4.54897 5.50349 20.9427 9.85372 4.54895 9.85369 -3.52845 GPRESSAVG: 2539000 -19.3007 5.31309 4.36522 5.50816 20.9815 9.75757 4.93287 9.92586 -4.11371 TIMING: 2539000 CPU: 6612.87, 0.00255793/step Wall: 6612.87, 0.00255793/step, 5.30132 hours remaining, 211.847656 MB of memory in use. ENERGY: 2539000 593.2088 1801.6615 1751.3228 106.6479 -212934.1335 18652.3773 0.0000 0.0000 34550.4916 -155478.4236 299.6398 -190028.9152 -155384.0340 298.8302 150.5786 183.3983 561631.6891 -0.6317 -0.8110 PRESSURE: 2540000 137.69 2.3534 27.9813 2.35206 -43.542 -43.0229 27.9816 -43.0241 291.631 GPRESSURE: 2540000 211.704 -11.3117 76.0378 -29.3224 -39.0586 71.2074 -46.0547 -46.5275 325.161 PRESSAVG: 2540000 -17.5573 19.2808 -12.6681 19.2808 -6.82637 9.79018 -12.668 9.79013 39.5132 GPRESSAVG: 2540000 -17.5467 19.7442 -12.8075 19.145 -6.97731 10.5144 -12.84 9.57397 39.6241 TIMING: 2540000 CPU: 6615.43, 0.00255834/step Wall: 6615.43, 0.00255834/step, 5.30145 hours remaining, 211.847656 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: 2540000 594.6504 1716.4206 1742.2725 104.6962 -212880.8620 18610.0658 0.0000 0.0000 34361.2338 -155751.5227 297.9984 -190112.7565 -155654.3150 298.3641 128.5930 165.9355 560565.2019 5.0432 5.0334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2540000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2540000 WRITING COORDINATES TO RESTART FILE AT STEP 2540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6619.48 LDB: ============== END OF LOAD BALANCING =============== 6619.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6619.48 LDB: ============= START OF LOAD BALANCING ============== 6619.74 LDB: Largest compute 5786 load 0.022206 is 18.7% of average load 0.118955 LDB: Average compute 0.001332 is 1.1% of average load 0.118955 LDB: TIME 6619.74 LOAD: AVG 0.118955 MAX 0.164443 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 6619.74 LOAD: AVG 0.118955 MAX 0.164443 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 6619.74 LOAD: AVG 0.118955 MAX 0.164443 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6619.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6619.75 PRESSURE: 2541000 -58.0181 -41.1243 -7.32911 -41.1245 -42.3229 -254.664 -7.32833 -254.665 -27.0167 GPRESSURE: 2541000 -7.54615 -20.9057 -15.2848 -111.591 -2.03881 -216.069 -15.6799 -294.724 -11.7496 PRESSAVG: 2541000 -16.6992 2.03985 -13.6782 2.03983 13.7574 -18.0338 -13.6783 -18.0339 9.24415 GPRESSAVG: 2541000 -17.0887 1.93029 -13.7315 1.93245 13.7775 -18.4391 -13.4272 -18.3375 9.51496 TIMING: 2541000 CPU: 6618.02, 0.00258943/step Wall: 6618.02, 0.00258943/step, 5.36515 hours remaining, 210.035156 MB of memory in use. ENERGY: 2541000 601.1484 1788.9597 1735.0622 100.7123 -212286.3076 18094.7622 0.0000 0.0000 34555.2031 -155410.4596 299.6806 -189965.6627 -155311.1557 298.7267 -42.4526 -7.1115 560473.9468 2.1008 2.0679 PRESSURE: 2542000 190.772 197.416 16.5155 197.416 221.706 -42.4705 16.5157 -42.472 -43.3919 GPRESSURE: 2542000 208.231 226.12 -9.36102 202.031 197.299 79.0237 54.9636 -35.6075 41.9529 PRESSAVG: 2542000 -34.0442 7.23235 19.4217 7.23233 -10.5261 -45.9427 19.4216 -45.9428 51.8909 GPRESSAVG: 2542000 -33.6143 7.4122 19.3957 7.18839 -10.7512 -46.0589 19.5787 -45.5686 51.8563 TIMING: 2542000 CPU: 6620.58, 0.0025637/step Wall: 6620.58, 0.0025637/step, 5.31112 hours remaining, 210.035156 MB of memory in use. ENERGY: 2542000 613.3188 1752.1287 1751.5502 108.9715 -212693.7046 18342.2091 0.0000 0.0000 34287.1153 -155838.4110 297.3556 -190125.5263 -155747.9284 298.7224 123.0289 149.1608 560384.4769 2.4402 2.4969 PRESSURE: 2543000 -93.4767 80.5305 71.8352 80.5309 -67.3323 85.0188 71.8346 85.0187 -219.192 GPRESSURE: 2543000 -57.7989 102.312 14.4969 64.9865 -43.651 31.2633 140.582 96.8538 -189.606 PRESSAVG: 2543000 -59.1682 33.9747 8.53245 33.9747 -7.59145 2.25732 8.53247 2.25734 50.8884 GPRESSAVG: 2543000 -59.4625 33.768 8.72673 34.1031 -7.30305 2.13956 8.37494 2.25969 51.0364 TIMING: 2543000 CPU: 6623.14, 0.00255996/step Wall: 6623.14, 0.00255996/step, 5.30267 hours remaining, 210.035156 MB of memory in use. ENERGY: 2543000 603.4934 1805.3225 1756.2679 99.2090 -212235.9468 17875.1282 0.0000 0.0000 34515.4926 -155581.0333 299.3363 -190096.5259 -155488.8953 298.5561 -126.6669 -97.0186 560225.3590 -5.2904 -5.2430 PRESSURE: 2544000 -18.7199 42.9716 -268.196 42.9713 2.61999 -70.5571 -268.195 -70.5571 143.865 GPRESSURE: 2544000 28.762 59.6375 -285.57 74.3469 2.08953 -40.4037 -147.509 -6.28303 184.6 PRESSAVG: 2544000 17.4599 20.0348 -18.107 20.0349 5.30294 24.2247 -18.107 24.2247 -14.7497 GPRESSAVG: 2544000 17.5691 20.0718 -18.4042 19.7248 5.51317 24.1898 -18.2917 24.1966 -15.1493 TIMING: 2544000 CPU: 6625.71, 0.00257172/step Wall: 6625.71, 0.00257172/step, 5.32631 hours remaining, 210.035156 MB of memory in use. ENERGY: 2544000 603.6746 1771.5342 1746.2537 116.5301 -212430.6255 18279.5418 0.0000 0.0000 34697.2233 -155215.8677 300.9123 -189913.0911 -155122.9356 299.2759 42.5885 71.8172 561666.7817 2.6711 2.6443 LDB: ============= START OF LOAD BALANCING ============== 6629.75 LDB: ============== END OF LOAD BALANCING =============== 6629.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6629.75 LDB: ============= START OF LOAD BALANCING ============== 6630.01 LDB: Largest compute 5786 load 0.021996 is 18.5% of average load 0.119035 LDB: Average compute 0.001339 is 1.1% of average load 0.119035 LDB: TIME 6630.01 LOAD: AVG 0.119035 MAX 0.166708 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 6630.01 LOAD: AVG 0.119035 MAX 0.166708 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: TIME 6630.01 LOAD: AVG 0.119035 MAX 0.166708 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: ============== END OF LOAD BALANCING =============== 6630.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6630.02 PRESSURE: 2545000 -12.1577 -19.6635 84.0484 -19.6628 -123.863 19.9119 84.0494 19.9115 6.46611 GPRESSURE: 2545000 -4.03024 -42.8157 81.0545 -4.5605 -110.766 25.4061 17.0006 11.4451 79.3512 PRESSAVG: 2545000 35.1089 2.42062 -27.5175 2.42056 -27.3657 -13.6099 -27.5175 -13.61 -8.60963 GPRESSAVG: 2545000 35.0051 2.0788 -27.3742 2.70958 -27.7128 -13.6808 -27.1543 -13.6442 -8.09229 TIMING: 2545000 CPU: 6628.29, 0.0025814/step Wall: 6628.29, 0.0025814/step, 5.34565 hours remaining, 211.257812 MB of memory in use. ENERGY: 2545000 597.1780 1781.3790 1738.3581 97.6453 -212161.0417 18237.4080 0.0000 0.0000 34388.5624 -155320.5109 298.2354 -189709.0733 -155226.8389 299.3508 -43.1849 -11.8150 562848.6809 -0.2888 -0.2667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2545000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2545000 WRITING COORDINATES TO RESTART FILE AT STEP 2545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2546000 54.2567 141.676 109.219 141.674 49.4947 13.4126 109.219 13.4124 9.69336 GPRESSURE: 2546000 69.1874 155.635 149.949 107.136 39.0392 -35.8506 67.5378 -62.6438 99.2025 PRESSAVG: 2546000 13.5478 18.6814 7.21257 18.6814 -11.684 11.419 7.21256 11.419 8.3858 GPRESSAVG: 2546000 13.6925 18.9703 7.03427 18.7155 -11.3802 12.1278 7.09831 11.1126 8.24572 TIMING: 2546000 CPU: 6631.08, 0.00278725/step Wall: 6631.08, 0.00278725/step, 5.77115 hours remaining, 211.386719 MB of memory in use. ENERGY: 2546000 565.2827 1819.4513 1759.9266 107.6879 -212283.2277 18178.5623 0.0000 0.0000 34290.2315 -155562.0855 297.3827 -189852.3170 -155470.0341 298.9406 37.8149 69.1430 560991.5649 3.4165 3.5193 PRESSURE: 2547000 -108.33 54.2391 62.7859 54.2382 -30.6021 -93.7121 62.7865 -93.7125 113.778 GPRESSURE: 2547000 -66.5922 51.1153 -14.183 65.5903 7.18931 -85.5761 90.6941 -149.986 133.582 PRESSAVG: 2547000 -6.70371 8.28181 -16.3802 8.28182 -7.461 -15.969 -16.3802 -15.969 24.1886 GPRESSAVG: 2547000 -6.90162 8.33364 -16.1791 8.02417 -7.69659 -16.0782 -16.3807 -15.8109 24.3809 TIMING: 2547000 CPU: 6633.65, 0.00256996/step Wall: 6633.65, 0.00256996/step, 5.32054 hours remaining, 211.386719 MB of memory in use. ENERGY: 2547000 612.6656 1778.1401 1763.1093 102.9428 -212542.9255 18430.1307 0.0000 0.0000 34434.9927 -155420.9444 298.6381 -189855.9371 -155334.3272 298.4287 -8.3847 24.7264 562393.9896 3.3413 3.2609 PRESSURE: 2548000 115.316 -62.9036 65.5679 -62.9038 73.0807 -35.262 65.5683 -35.2612 -51.1909 GPRESSURE: 2548000 101.1 -106.048 145.654 -26.5634 118.899 -50.0881 35.3923 -65.0988 8.49348 PRESSAVG: 2548000 8.69808 -15.2609 -6.053 -15.2609 -19.8446 -19.9627 -6.05298 -19.9627 11.3841 GPRESSAVG: 2548000 8.59539 -15.0985 -6.10993 -14.923 -19.5071 -19.9596 -6.01456 -19.6198 11.1998 TIMING: 2548000 CPU: 6636.21, 0.00256017/step Wall: 6636.21, 0.00256017/step, 5.29955 hours remaining, 211.386719 MB of memory in use. ENERGY: 2548000 570.3890 1841.3742 1743.6940 104.4797 -212396.8935 18245.5089 0.0000 0.0000 34294.0463 -155597.4013 297.4158 -189891.4476 -155507.2146 299.4614 45.7353 76.1641 561126.7686 0.0792 0.0960 LDB: ============= START OF LOAD BALANCING ============== 6640.25 LDB: ============== END OF LOAD BALANCING =============== 6640.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6640.25 LDB: ============= START OF LOAD BALANCING ============== 6640.51 LDB: Largest compute 5786 load 0.020859 is 17.5% of average load 0.119080 LDB: Average compute 0.001335 is 1.1% of average load 0.119080 LDB: TIME 6640.51 LOAD: AVG 0.11908 MAX 0.165873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 6640.51 LOAD: AVG 0.11908 MAX 0.165873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 6640.51 LOAD: AVG 0.11908 MAX 0.165873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6640.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6640.52 PRESSURE: 2549000 -26.5836 -32.2968 90.7622 -32.2958 -108.699 175.04 90.7632 175.039 -95.9574 GPRESSURE: 2549000 37.3344 -53.7027 35.1515 25.1771 -84.9265 126.672 50.5881 252.926 -74.2193 PRESSAVG: 2549000 -15.6283 -4.04079 -5.80364 -4.04079 11.9897 -18.4714 -5.80359 -18.4714 22.4161 GPRESSAVG: 2549000 -15.518 -3.98276 -5.68966 -4.31432 11.7022 -18.7422 -6.20928 -18.3671 22.3556 TIMING: 2549000 CPU: 6638.79, 0.00257712/step Wall: 6638.79, 0.00257712/step, 5.33393 hours remaining, 212.027344 MB of memory in use. ENERGY: 2549000 612.4561 1803.6365 1736.4354 100.8140 -212654.7271 18294.9664 0.0000 0.0000 34254.2208 -155852.1979 297.0704 -190106.4187 -155763.5812 298.0940 -77.0799 -40.6038 561133.9353 6.2592 6.1799 WRITING COORDINATES TO DCD FILE MD.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: 2550000 27.0582 -69.8777 -48.531 -69.8779 -168.479 109.46 -48.5299 109.461 -284.148 GPRESSURE: 2550000 98.6993 -105.201 29.6978 -134.15 -95.6587 184.907 -13.9369 74.7692 -344.64 PRESSAVG: 2550000 3.64234 19.1937 -6.17781 19.1937 20.3126 -3.69647 -6.17781 -3.69647 -5.05091 GPRESSAVG: 2550000 3.62848 18.9744 -6.51459 19.3472 20.5969 -3.51835 -6.06024 -4.09666 -5.17211 TIMING: 2550000 CPU: 6641.37, 0.00258057/step Wall: 6641.37, 0.00258057/step, 5.34034 hours remaining, 212.027344 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: 2550000 650.6554 1740.4659 1756.2753 91.6479 -212592.8243 18262.2198 0.0000 0.0000 34140.2194 -155951.3405 296.0817 -190091.5600 -155858.5778 297.7965 -141.8564 -113.8664 561988.8310 6.3014 6.3511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2550000 PRESSURE: 2551000 121.155 13.3258 5.07748 13.3265 161.477 28.8184 5.07765 28.8167 228.622 GPRESSURE: 2551000 146.958 18.4513 40.3253 -15.3877 204.297 -76.5078 -50.896 16.3881 243.283 PRESSAVG: 2551000 -16.7182 -0.717999 1.75867 -0.717976 -0.595787 22.3366 1.75865 22.3365 4.99189 GPRESSAVG: 2551000 -16.625 -0.517442 1.96696 -0.784505 -0.673705 21.7799 1.63472 22.5493 5.10016 TIMING: 2551000 CPU: 6643.93, 0.0025632/step Wall: 6643.93, 0.0025632/step, 5.30369 hours remaining, 212.027344 MB of memory in use. ENERGY: 2551000 608.3034 1750.2918 1754.4077 105.7966 -213079.0329 18628.4590 0.0000 0.0000 34564.5308 -155667.2436 299.7615 -190231.7744 -155583.5547 297.5976 170.4183 198.1795 561118.1721 -4.1074 -4.0662 PRESSURE: 2552000 407.496 18.0123 70.5424 18.0134 213.68 17.3176 70.5433 17.3176 113.896 GPRESSURE: 2552000 435.381 44.3881 7.84216 -7.7307 283.742 -77.8101 89.6359 76.5572 129.566 PRESSAVG: 2552000 -9.5486 7.16696 -11.3372 7.16698 1.28526 0.890975 -11.3372 0.890975 29.1843 GPRESSAVG: 2552000 -9.50235 6.72927 -11.2615 7.50649 1.19248 0.84943 -11.2177 0.921714 29.4254 TIMING: 2552000 CPU: 6646.5, 0.00256674/step Wall: 6646.5, 0.00256674/step, 5.3103 hours remaining, 212.027344 MB of memory in use. ENERGY: 2552000 606.9396 1759.4627 1730.4607 99.2642 -213015.6554 18650.1833 0.0000 0.0000 34511.8235 -155657.5214 299.3044 -190169.3450 -155565.3729 298.5666 245.0240 282.8964 560738.4479 6.9737 7.0385 LDB: ============= START OF LOAD BALANCING ============== 6650.53 LDB: ============== END OF LOAD BALANCING =============== 6650.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6650.53 LDB: ============= START OF LOAD BALANCING ============== 6650.79 LDB: Largest compute 5795 load 0.022921 is 19.3% of average load 0.119027 LDB: Average compute 0.001341 is 1.1% of average load 0.119027 LDB: TIME 6650.79 LOAD: AVG 0.119027 MAX 0.166414 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.035 MB LDB: TIME 6650.79 LOAD: AVG 0.119027 MAX 0.166414 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.238 MB LDB: TIME 6650.79 LOAD: AVG 0.119027 MAX 0.166414 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.238 MB LDB: ============== END OF LOAD BALANCING =============== 6650.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6650.8 PRESSURE: 2553000 -65.8249 143.933 -41.7899 143.933 0.129363 -54.7323 -41.7896 -54.7333 -11.6525 GPRESSURE: 2553000 -30.0797 176.869 -72.9476 55.5389 -4.67896 -24.0563 -21.7808 9.46306 48.7022 PRESSAVG: 2553000 0.77936 28.2882 19.2266 28.2882 -29.8154 -6.26628 19.2266 -6.26625 29.0199 GPRESSAVG: 2553000 0.764111 28.8582 18.9176 28.0395 -29.9304 -6.19912 19.6239 -6.38517 29.0569 TIMING: 2553000 CPU: 6649.08, 0.00257644/step Wall: 6649.08, 0.00257644/step, 5.32966 hours remaining, 212.285156 MB of memory in use. ENERGY: 2553000 590.9279 1740.5614 1718.6528 100.2443 -212850.1817 18437.8765 0.0000 0.0000 34449.3950 -155812.5237 298.7630 -190261.9187 -155721.4277 298.2665 -25.7827 4.6479 562100.3051 -0.0054 -0.0364 PRESSURE: 2554000 -302.831 152.361 -45.9836 152.361 -81.2112 128.132 -45.9839 128.133 -374.783 GPRESSURE: 2554000 -242.727 148.39 -92.9762 129.085 -80.6635 219.143 -99.9077 132.552 -340.477 PRESSAVG: 2554000 -17.2678 40.884 14.4541 40.884 -7.98155 -13.1467 14.4541 -13.1467 18.4266 GPRESSAVG: 2554000 -17.1219 41.1029 14.6147 40.7983 -7.90987 -13.1813 14.2792 -13.0507 18.2455 TIMING: 2554000 CPU: 6651.64, 0.00256296/step Wall: 6651.64, 0.00256296/step, 5.30106 hours remaining, 212.484375 MB of memory in use. ENERGY: 2554000 590.9902 1798.6247 1739.9615 99.5584 -211928.7662 17849.0038 0.0000 0.0000 34316.9081 -155533.7193 297.6140 -189850.6275 -155441.6671 298.1497 -252.9416 -221.2892 562962.5877 -2.2742 -2.2621 WRITING COORDINATES TO DCD FILE MD.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 -95.1866 50.4055 189.015 50.4045 -112.547 -220.423 189.015 -220.423 -49.8945 GPRESSURE: 2555000 -48.1163 -96.0133 197.42 89.2558 -49.6478 -256.211 205.96 -155.571 -66.9458 PRESSAVG: 2555000 -15.0976 11.5262 -24.5252 11.5262 3.49585 10.0086 -24.5252 10.0085 11.146 GPRESSAVG: 2555000 -15.057 11.0501 -24.3369 11.3881 3.68114 10.024 -24.4785 9.81951 10.6811 TIMING: 2555000 CPU: 6654.22, 0.00258147/step Wall: 6654.22, 0.00258147/step, 5.33863 hours remaining, 212.484375 MB of memory in use. ENERGY: 2555000 613.8563 1769.2187 1730.3757 108.8422 -212221.6861 18252.1335 0.0000 0.0000 34610.8043 -155136.4554 300.1628 -189747.2597 -155051.3522 299.1044 -85.8762 -54.9033 561720.9438 -0.1519 -0.2316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2555000 PRESSURE: 2556000 -174.09 143.431 -100.937 143.431 -242.429 119.483 -100.936 119.482 -61.7768 GPRESSURE: 2556000 -99.5237 104.526 -68.6814 177.662 -250.129 81.0899 -84.9868 168.411 -37.3237 PRESSAVG: 2556000 18.6654 14.5786 -1.391 14.5786 0.185375 -4.50959 -1.39102 -4.5096 -16.5696 GPRESSAVG: 2556000 18.7378 15.0068 -1.71713 15.194 0.18263 -4.11941 -0.907852 -4.43047 -16.2448 TIMING: 2556000 CPU: 6656.78, 0.00256244/step Wall: 6656.78, 0.00256244/step, 5.29857 hours remaining, 212.484375 MB of memory in use. ENERGY: 2556000 574.6632 1773.7939 1744.4092 105.3114 -212156.7812 18054.3413 0.0000 0.0000 34443.9024 -155460.3599 298.7154 -189904.2622 -155359.9365 299.4575 -159.4321 -128.9923 562701.9429 0.7604 0.8919 LDB: ============= START OF LOAD BALANCING ============== 6660.82 LDB: ============== END OF LOAD BALANCING =============== 6660.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6660.82 LDB: ============= START OF LOAD BALANCING ============== 6661.08 LDB: Largest compute 5795 load 0.023742 is 19.9% of average load 0.119011 LDB: Average compute 0.001339 is 1.1% of average load 0.119011 LDB: TIME 6661.08 LOAD: AVG 0.119011 MAX 0.169201 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.383 MB LDB: TIME 6661.08 LOAD: AVG 0.119011 MAX 0.169201 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: TIME 6661.08 LOAD: AVG 0.119011 MAX 0.169201 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: ============== END OF LOAD BALANCING =============== 6661.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6661.09 PRESSURE: 2557000 -11.436 -106.491 109.502 -106.49 -151.944 0.217238 109.503 0.218211 -94.4832 GPRESSURE: 2557000 -10.5413 -53.21 179.834 -135.001 -131.826 -65.9781 34.0632 18.0402 -19.6346 PRESSAVG: 2557000 5.45798 -0.599146 -1.46157 -0.599169 -11.1736 -0.527571 -1.46159 -0.52758 16.149 GPRESSAVG: 2557000 5.20442 -1.03354 -1.20335 -0.866209 -10.9087 -1.09923 -1.75183 -0.506109 15.9707 TIMING: 2557000 CPU: 6659.36, 0.00258115/step Wall: 6659.36, 0.00258115/step, 5.33652 hours remaining, 210.746094 MB of memory in use. ENERGY: 2557000 621.4386 1796.6711 1698.7821 96.2405 -211846.0747 18075.7438 0.0000 0.0000 34731.4692 -154825.7294 301.2093 -189557.1986 -154731.2517 299.7982 -85.9543 -54.0007 563051.2096 3.4778 3.4221 PRESSURE: 2558000 -8.07541 70.9592 -56.4099 70.9602 68.3125 -58.5705 -56.4102 -58.5707 149.992 GPRESSURE: 2558000 82.2112 109.45 -99.6634 66.7191 50.7715 -32.7665 -88.8305 -30.2049 166.484 PRESSAVG: 2558000 0.0220213 -26.0238 -10.4102 -26.0238 5.03177 16.9011 -10.4102 16.901 -2.25273 GPRESSAVG: 2558000 0.0449699 -25.6391 -10.5191 -26.004 5.02209 17.3146 -10.3329 16.6957 -2.24055 TIMING: 2558000 CPU: 6661.92, 0.00256152/step Wall: 6661.92, 0.00256152/step, 5.29523 hours remaining, 210.746094 MB of memory in use. ENERGY: 2558000 583.3488 1800.4643 1726.4880 104.0671 -212188.7020 18253.7929 0.0000 0.0000 34894.7401 -154825.8008 302.6253 -189720.5409 -154736.6446 300.8685 70.0764 99.8221 562074.6813 0.9337 0.9422 PRESSURE: 2559000 -148.657 139.65 -104.657 139.648 167.823 23.6748 -104.657 23.6755 87.142 GPRESSURE: 2559000 -131.393 174.057 -51.5003 113.832 195.882 114.448 -99.1184 -19.5207 160.452 PRESSAVG: 2559000 21.0502 5.12128 -1.08621 5.1213 15.6481 7.55369 -1.08626 7.5537 -29.4733 GPRESSAVG: 2559000 21.4799 4.89195 -1.06645 5.14176 15.3732 7.83746 -1.29612 7.27827 -29.7263 TIMING: 2559000 CPU: 6664.49, 0.00256244/step Wall: 6664.49, 0.00256244/step, 5.29642 hours remaining, 210.746094 MB of memory in use. ENERGY: 2559000 569.6233 1756.7470 1722.5450 100.8622 -212052.9548 18255.3504 0.0000 0.0000 34631.7956 -155016.0312 300.3449 -189647.8268 -154918.4391 300.5132 35.4361 74.9804 562252.4435 2.4083 2.3756 PRESSURE: 2560000 -26.5878 -129.281 29.317 -129.282 27.9676 -151.745 29.3165 -151.744 -295.045 GPRESSURE: 2560000 48.9556 -115.133 112.469 -197.366 26.1195 -90.7274 -121.816 -64.7026 -280.592 PRESSAVG: 2560000 20.0026 -25.0322 2.32086 -25.0323 3.88906 -4.69296 2.32083 -4.69292 3.96417 GPRESSAVG: 2560000 19.9337 -25.295 2.50999 -24.8526 3.79073 -5.30352 2.59276 -4.16023 4.19954 TIMING: 2560000 CPU: 6667.05, 0.00256307/step Wall: 6667.05, 0.00256307/step, 5.29702 hours remaining, 210.746094 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: 2560000 582.5933 1789.1878 1763.3531 109.1742 -212221.0650 18039.7685 0.0000 0.0000 34585.1573 -155351.8307 299.9404 -189936.9880 -155258.8234 299.4468 -97.8885 -68.5055 561975.8146 9.2853 9.3080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2560000 WRITING COORDINATES TO DCD FILE MD.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 ============== 6671.31 LDB: ============== END OF LOAD BALANCING =============== 6671.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6671.31 LDB: ============= START OF LOAD BALANCING ============== 6671.57 LDB: Largest compute 5797 load 0.022104 is 18.6% of average load 0.119148 LDB: Average compute 0.001329 is 1.1% of average load 0.119148 LDB: TIME 6671.58 LOAD: AVG 0.119148 MAX 0.166224 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 6671.58 LOAD: AVG 0.119148 MAX 0.166224 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 6671.58 LOAD: AVG 0.119148 MAX 0.166224 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6671.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6671.58 PRESSURE: 2561000 103.557 5.95975 -71.0697 5.95993 -59.8857 60.2226 -71.0705 60.2241 228.31 GPRESSURE: 2561000 142.988 4.96305 -154.025 -31.3761 -9.45505 82.9927 8.7554 111.955 240.129 PRESSAVG: 2561000 22.9631 -35.7752 -29.0456 -35.7752 8.88894 -43.2414 -29.0456 -43.2413 -23.9623 GPRESSAVG: 2561000 22.6302 -35.8926 -29.4286 -35.6452 8.98916 -42.9559 -28.8067 -43.3528 -24.0195 TIMING: 2561000 CPU: 6669.86, 0.002806/step Wall: 6669.86, 0.002806/step, 5.79829 hours remaining, 212.285156 MB of memory in use. ENERGY: 2561000 563.9944 1769.7835 1727.8946 107.3219 -212073.2028 18225.9906 0.0000 0.0000 34448.8218 -155229.3960 298.7580 -189678.2178 -155143.5257 299.2586 90.6604 124.5541 561890.9105 2.6299 2.5333 PRESSURE: 2562000 222.566 -80.1138 60.6338 -80.1141 86.9341 -53.3478 60.6327 -53.349 276.805 GPRESSURE: 2562000 226.416 -47.0205 32.2529 -12.5213 113.619 18.5842 101.125 -30.3374 341.298 PRESSAVG: 2562000 30.2405 -13.2643 -17.5815 -13.2643 -7.84701 4.43453 -17.5815 4.43457 -20.16 GPRESSAVG: 2562000 30.5109 -13.3956 -17.5901 -13.139 -7.7485 4.29138 -17.6064 4.60044 -20.3993 TIMING: 2562000 CPU: 6672.42, 0.00256402/step Wall: 6672.42, 0.00256402/step, 5.29755 hours remaining, 212.355469 MB of memory in use. ENERGY: 2562000 593.3350 1748.1359 1733.8350 101.8514 -212530.5708 18498.2139 0.0000 0.0000 34461.8628 -155393.3367 298.8711 -189855.1996 -155291.7625 299.3483 195.4353 227.1108 561007.6056 0.7445 0.7877 PRESSURE: 2563000 13.3363 -115.291 -66.6676 -115.291 135.339 -15.8377 -66.6671 -15.8377 -104.477 GPRESSURE: 2563000 38.1128 -115.488 -138.298 -115.377 147.503 -18.993 15.2482 -42.2305 -46.8547 PRESSAVG: 2563000 4.04355 2.24522 -17.907 2.24521 14.3594 -23.8774 -17.907 -23.8773 -15.3632 GPRESSAVG: 2563000 4.00816 2.24246 -17.8854 2.40198 13.9822 -24.4847 -17.7003 -23.6607 -15.152 TIMING: 2563000 CPU: 6674.99, 0.00256506/step Wall: 6674.99, 0.00256506/step, 5.29898 hours remaining, 212.355469 MB of memory in use. ENERGY: 2563000 588.7492 1775.7055 1769.3146 112.4949 -212493.3225 18305.3120 0.0000 0.0000 34313.1248 -155628.6214 297.5812 -189941.7462 -155536.6705 298.7684 14.7327 46.2537 563016.6925 1.0132 0.9461 PRESSURE: 2564000 -114.502 -29.5349 -35.4794 -29.5346 138.731 -297.067 -35.4794 -297.067 -120.643 GPRESSURE: 2564000 -52.9678 -99.9618 6.72667 57.4362 175.305 -169.881 -15.3748 -290.064 -117.58 PRESSAVG: 2564000 5.53065 -11.1337 0.326877 -11.1337 22.1826 -28.6753 0.326846 -28.6754 -31.5684 GPRESSAVG: 2564000 5.31829 -10.4823 0.111409 -11.968 22.3685 -28.1018 0.0608528 -28.9896 -31.578 TIMING: 2564000 CPU: 6677.55, 0.0025621/step Wall: 6677.55, 0.0025621/step, 5.29217 hours remaining, 212.355469 MB of memory in use. ENERGY: 2564000 617.5793 1731.7882 1724.3071 88.0386 -212613.7567 18263.1042 0.0000 0.0000 34458.9121 -155730.0273 298.8456 -190188.9393 -155630.7184 297.9242 -32.1380 1.5860 561386.9297 -1.2850 -1.2970 LDB: ============= START OF LOAD BALANCING ============== 6681.58 LDB: ============== END OF LOAD BALANCING =============== 6681.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6681.58 LDB: ============= START OF LOAD BALANCING ============== 6681.84 LDB: Largest compute 5786 load 0.023930 is 20.1% of average load 0.119065 LDB: Average compute 0.001335 is 1.1% of average load 0.119065 LDB: TIME 6681.84 LOAD: AVG 0.119065 MAX 0.164137 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.383 MB LDB: TIME 6681.84 LOAD: AVG 0.119065 MAX 0.164137 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: TIME 6681.84 LOAD: AVG 0.119065 MAX 0.164137 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: ============== END OF LOAD BALANCING =============== 6681.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 6681.85 Info: useSync: 0 useProxySync: 0 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2565000 WRITING COORDINATES TO RESTART FILE AT STEP 2565000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2565000 33.0712 -12.7673 168.497 -12.768 50.3375 72.4292 168.497 72.4305 -42.2382 GPRESSURE: 2565000 58.8387 16.0835 171.7 -19.6115 135.585 74.6548 222.947 11.0494 -52.6876 PRESSAVG: 2565000 23.7012 -10.2483 -7.17461 -10.2483 -41.9911 -25.9517 -7.17463 -25.9517 15.8851 GPRESSAVG: 2565000 23.7548 -10.406 -6.98018 -9.28622 -41.8384 -25.8846 -6.94549 -26.2432 15.8909 TIMING: 2565000 CPU: 6680.14, 0.00259179/step Wall: 6680.14, 0.00259179/step, 5.35277 hours remaining, 212.597656 MB of memory in use. ENERGY: 2565000 592.0654 1767.8696 1762.6538 115.3268 -212682.9838 18255.5880 0.0000 0.0000 34631.3809 -155558.0993 300.3413 -190189.4802 -155466.5363 298.5887 13.7235 47.2453 560550.8504 -0.8016 -0.7309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2565000 WRITING VELOCITIES TO RESTART FILE AT STEP 2565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2566000 -64.4384 -58.3521 -20.9958 -58.3514 29.7702 -267.131 -20.995 -267.131 -8.51993 GPRESSURE: 2566000 1.08403 -56.021 9.31471 49.5429 2.25737 -254.212 47.1707 -261.407 41.5181 PRESSAVG: 2566000 4.9781 -10.6724 -8.97615 -10.6724 -44.5011 -5.63105 -8.97618 -5.63103 38.9002 GPRESSAVG: 2566000 4.7364 -10.5468 -9.06587 -11.074 -44.5029 -5.84898 -8.95822 -5.38617 39.1122 TIMING: 2566000 CPU: 6682.71, 0.00256986/step Wall: 6682.71, 0.00256986/step, 5.30676 hours remaining, 212.597656 MB of memory in use. ENERGY: 2566000 609.9395 1807.0237 1716.8518 94.1365 -212614.4158 18442.8646 0.0000 0.0000 34378.5904 -155565.0092 298.1490 -189943.5997 -155469.9652 298.8097 -14.3961 14.9532 561814.1958 -0.2076 -0.2181 PRESSURE: 2567000 -35.4038 133.172 129.766 133.172 -168.602 -287.616 129.767 -287.616 4.2665 GPRESSURE: 2567000 3.77426 186.876 126.297 141.502 -70.248 -270.631 170.345 -248.676 -41.9856 PRESSAVG: 2567000 -7.62243 1.12812 1.30048 1.12809 12.5131 -19.6796 1.30048 -19.6796 13.1075 GPRESSAVG: 2567000 -7.26729 0.764122 1.38846 1.19098 12.4982 -19.5828 1.13276 -19.5017 12.8117 TIMING: 2567000 CPU: 6685.27, 0.00255757/step Wall: 6685.27, 0.00255757/step, 5.28067 hours remaining, 212.597656 MB of memory in use. ENERGY: 2567000 654.0430 1783.9811 1729.2505 104.9597 -212606.9784 18320.3569 0.0000 0.0000 34689.1327 -155325.2544 300.8421 -190014.3871 -155233.8293 298.6212 -66.5799 -36.1531 562576.9457 5.9994 6.0142 PRESSURE: 2568000 -144.98 37.7705 101.381 37.771 100.442 -49.2861 101.38 -49.2871 -280.695 GPRESSURE: 2568000 -118.38 80.0192 147.672 -21.3105 136.994 -123.183 76.3512 -29.3609 -248.043 PRESSAVG: 2568000 -0.723333 -11.7726 9.35634 -11.7725 19.5334 -7.19338 9.35633 -7.19342 -7.15763 GPRESSAVG: 2568000 -0.891485 -11.2248 9.27821 -11.5823 19.511 -7.23561 9.40593 -7.48063 -7.17333 TIMING: 2568000 CPU: 6687.83, 0.00256465/step Wall: 6687.83, 0.00256465/step, 5.29459 hours remaining, 212.597656 MB of memory in use. ENERGY: 2568000 602.1242 1798.0113 1727.1657 105.8869 -212351.2562 18361.2316 0.0000 0.0000 34509.2737 -155247.5627 299.2823 -189756.8364 -155152.8241 299.1506 -108.4108 -76.4762 563830.6716 3.8841 3.8154 LDB: ============= START OF LOAD BALANCING ============== 6691.87 LDB: ============== END OF LOAD BALANCING =============== 6691.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6691.87 LDB: ============= START OF LOAD BALANCING ============== 6692.13 LDB: Largest compute 5786 load 0.024801 is 20.8% of average load 0.119005 LDB: Average compute 0.001341 is 1.1% of average load 0.119005 LDB: TIME 6692.13 LOAD: AVG 0.119005 MAX 0.166168 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.387 MB LDB: TIME 6692.13 LOAD: AVG 0.119005 MAX 0.166168 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: TIME 6692.13 LOAD: AVG 0.119005 MAX 0.166168 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: ============== END OF LOAD BALANCING =============== 6692.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6692.14 PRESSURE: 2569000 186.97 8.72861 -137.308 8.72954 15.7262 70.0466 -137.307 70.0468 15.018 GPRESSURE: 2569000 240.732 40.7095 -129.532 -9.68068 39.0119 70.7959 -95.2576 87.6717 35.2906 PRESSAVG: 2569000 10.7991 29.6773 3.31227 29.6773 -24.8901 28.4783 3.31229 28.4783 5.69085 GPRESSAVG: 2569000 10.6612 29.3261 3.22333 29.4327 -25.095 27.9586 3.17022 29.1948 5.86142 TIMING: 2569000 CPU: 6690.41, 0.00257563/step Wall: 6690.41, 0.00257563/step, 5.31654 hours remaining, 210.343750 MB of memory in use. ENERGY: 2569000 621.3696 1781.2978 1757.1881 111.1805 -212500.0968 18397.7316 0.0000 0.0000 34587.2972 -155244.0320 299.9590 -189831.3292 -155144.3472 299.3742 72.5715 105.0114 561334.3434 -2.8000 -2.8575 WRITING COORDINATES TO DCD FILE MD.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: 2570000 101.161 43.7207 -58.5565 43.7208 -90.4098 138.784 -58.5561 138.783 -157.047 GPRESSURE: 2570000 135.354 16.6114 -103.488 49.4124 -80.2848 145.706 -101.791 127.338 -99.7782 PRESSAVG: 2570000 15.2905 13.0924 -0.219302 13.0924 -20.5881 -8.41997 -0.219297 -8.41998 -1.77902 GPRESSAVG: 2570000 15.2918 13.2113 0.0890833 13.3322 -20.588 -7.87041 -0.355161 -8.66486 -1.76761 TIMING: 2570000 CPU: 6693.35, 0.00294043/step Wall: 6693.35, 0.00294043/step, 6.06872 hours remaining, 210.546875 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: 2570000 585.1111 1866.5475 1751.0212 103.8605 -212302.0357 18223.5934 0.0000 0.0000 34455.8985 -155316.0035 298.8194 -189771.9020 -155223.7133 299.4881 -48.7653 -14.9029 561655.9924 -2.3589 -2.3546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2570000 PRESSURE: 2571000 -255.724 -45.6389 -62.3718 -45.6386 69.8954 -209.217 -62.3714 -209.216 253.16 GPRESSURE: 2571000 -237.827 -114.622 -37.2118 114.712 122.339 -181.423 -66.5755 -263.918 267.171 PRESSAVG: 2571000 -1.37064 -0.517937 1.81148 -0.517898 9.37455 8.01295 1.81148 8.01298 1.51622 GPRESSAVG: 2571000 -1.44021 -0.739031 1.33523 -0.144022 9.18477 7.76085 2.18431 7.67529 1.53849 TIMING: 2571000 CPU: 6695.91, 0.00256099/step Wall: 6695.91, 0.00256099/step, 5.28488 hours remaining, 210.546875 MB of memory in use. ENERGY: 2571000 638.3792 1772.3730 1758.0603 104.9542 -212932.9011 18379.8417 0.0000 0.0000 34767.1540 -155512.1389 301.5188 -190279.2928 -155424.2571 298.8969 22.4440 50.5610 561971.2542 3.1734 3.0944 PRESSURE: 2572000 52.4371 -42.3053 26.768 -42.3064 -50.0035 27.9218 26.7676 27.9207 -91.4721 GPRESSURE: 2572000 45.8406 -2.7973 58.6795 -41.1113 -22.83 42.8906 -55.7531 -61.7239 -9.50635 PRESSAVG: 2572000 -4.28815 -31.302 -9.47228 -31.302 -4.2197 7.30873 -9.47226 7.30873 21.6136 GPRESSAVG: 2572000 -3.92839 -30.7961 -9.38433 -31.4661 -4.34943 7.08561 -9.23313 7.46194 21.3348 TIMING: 2572000 CPU: 6698.46, 0.00255546/step Wall: 6698.46, 0.00255546/step, 5.27277 hours remaining, 210.546875 MB of memory in use. ENERGY: 2572000 579.3568 1790.8099 1757.4041 100.2880 -212560.5138 18182.7508 0.0000 0.0000 34530.3506 -155619.5537 299.4651 -190149.9043 -155525.5206 298.6866 -29.6795 4.5014 560915.0886 4.3686 4.3523 LDB: ============= START OF LOAD BALANCING ============== 6702.49 LDB: ============== END OF LOAD BALANCING =============== 6702.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6702.5 LDB: ============= START OF LOAD BALANCING ============== 6702.75 LDB: Largest compute 5795 load 0.024353 is 20.5% of average load 0.119050 LDB: Average compute 0.001336 is 1.1% of average load 0.119050 LDB: TIME 6702.76 LOAD: AVG 0.11905 MAX 0.161672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.809 MB LDB: TIME 6702.76 LOAD: AVG 0.11905 MAX 0.161672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: TIME 6702.76 LOAD: AVG 0.11905 MAX 0.161672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6702.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6702.76 PRESSURE: 2573000 -253.379 96.1431 -103.382 96.1415 72.2731 63.8745 -103.381 63.8765 -139.378 GPRESSURE: 2573000 -204.133 49.2405 -145.475 112.826 65.6703 17.3777 -7.59486 93.5016 -90.8353 PRESSAVG: 2573000 18.9819 -10.5747 -16.0255 -10.5747 -36.7179 -19.2886 -16.0255 -19.2886 20.7438 GPRESSAVG: 2573000 18.8121 -10.8204 -15.7547 -10.5004 -36.3695 -19.3477 -16.6278 -19.7962 20.6378 TIMING: 2573000 CPU: 6701.03, 0.0025688/step Wall: 6701.03, 0.0025688/step, 5.29958 hours remaining, 212.546875 MB of memory in use. ENERGY: 2573000 607.1514 1826.2186 1726.4752 103.6499 -212461.4695 18279.7502 0.0000 0.0000 34332.1201 -155586.1042 297.7459 -189918.2243 -155486.2739 299.2065 -106.8278 -76.4326 560509.9898 1.0026 1.0268 PRESSURE: 2574000 50.2749 94.7915 234.886 94.7905 1.54228 -70.8399 234.887 -70.8412 -39.2657 GPRESSURE: 2574000 132.41 106.723 277.225 77.2898 17.676 -9.45917 161.798 -96.7015 -38.6535 PRESSAVG: 2574000 -0.634991 16.4343 -11.862 16.4344 0.0599721 -13.9903 -11.862 -13.9903 -2.57135 GPRESSAVG: 2574000 -0.630321 16.3207 -11.7421 16.7677 0.0742954 -14.093 -11.9637 -13.0253 -2.46723 TIMING: 2574000 CPU: 6703.59, 0.00255503/step Wall: 6703.59, 0.00255503/step, 5.27045 hours remaining, 212.546875 MB of memory in use. ENERGY: 2574000 615.4196 1820.3613 1728.1584 105.7796 -212618.5611 18454.9778 0.0000 0.0000 34360.0086 -155533.8557 297.9878 -189893.8643 -155440.6522 298.9220 4.1838 37.1442 561397.3835 -1.0488 -1.0078 PRESSURE: 2575000 250.657 -4.69668 77.3481 -4.6966 236.783 -9.15986 77.3482 -9.159 -179.779 GPRESSURE: 2575000 345.322 -0.656823 7.26243 -16.9456 230.354 -76.3272 98.8637 46.8323 -167.239 PRESSAVG: 2575000 -13.2941 38.4533 -7.48165 38.4533 41.8496 4.20074 -7.48164 4.20073 -11.1304 GPRESSAVG: 2575000 -13.1832 38.0034 -7.05482 38.1288 41.9467 4.36655 -7.5091 4.16216 -11.2636 TIMING: 2575000 CPU: 6706.14, 0.00255691/step Wall: 6706.14, 0.00255691/step, 5.27364 hours remaining, 212.546875 MB of memory in use. ENERGY: 2575000 617.8891 1790.1488 1716.7907 104.9768 -212665.1583 18478.7830 0.0000 0.0000 34466.3294 -155490.2405 298.9099 -189956.5699 -155396.2602 298.9892 102.5535 136.1456 561658.2640 5.8084 5.8333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2575000 WRITING COORDINATES TO DCD FILE MD.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: 2576000 19.3302 30.0441 144.45 30.0439 -185.066 159.168 144.451 159.167 -76.284 GPRESSURE: 2576000 37.9419 94.7735 105.9 -89.0235 -166.884 123.54 167.848 115.719 -15.1603 PRESSAVG: 2576000 -14.3359 -8.92692 26.8777 -8.92694 -1.63525 -22.4742 26.8778 -22.4741 10.6555 GPRESSAVG: 2576000 -14.0458 -8.90214 26.7768 -9.05002 -2.08693 -22.3518 27.0122 -22.9135 10.6275 TIMING: 2576000 CPU: 6708.78, 0.00263107/step Wall: 6708.78, 0.00263107/step, 5.42584 hours remaining, 212.546875 MB of memory in use. ENERGY: 2576000 621.2865 1779.1169 1716.2312 93.5811 -212413.0694 18284.1803 0.0000 0.0000 34529.0943 -155389.5791 299.4542 -189918.6734 -155295.8123 298.9504 -80.6734 -48.0341 563612.0160 -1.7719 -1.8351 LDB: ============= START OF LOAD BALANCING ============== 6712.81 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6712.81 LDB: =============== DONE WITH MIGRATION ================ 6712.81 LDB: ============= START OF LOAD BALANCING ============== 6713.07 LDB: Largest compute 5795 load 0.025100 is 21.1% of average load 0.119040 LDB: Average compute 0.001341 is 1.1% of average load 0.119040 LDB: TIME 6713.07 LOAD: AVG 0.11904 MAX 0.161236 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.188 MB LDB: TIME 6713.07 LOAD: AVG 0.11904 MAX 0.161236 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: TIME 6713.07 LOAD: AVG 0.11904 MAX 0.161236 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: ============== END OF LOAD BALANCING =============== 6713.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6713.08 PRESSURE: 2577000 -248.466 125.359 28.1869 125.36 -169.374 -62.4253 28.187 -62.4252 -253.079 GPRESSURE: 2577000 -194.237 124.869 29.6498 63.0467 -158.28 -108.76 39.8389 -21.6597 -232.198 PRESSAVG: 2577000 -12.0694 0.283312 35.0644 0.28334 5.72113 -21.5209 35.0644 -21.521 -3.69829 GPRESSAVG: 2577000 -12.5561 0.704734 34.9688 0.400564 6.12896 -21.1008 34.7679 -21.7932 -3.60067 TIMING: 2577000 CPU: 6711.35, 0.00257626/step Wall: 6711.35, 0.00257626/step, 5.31209 hours remaining, 211.515625 MB of memory in use. ENERGY: 2577000 584.2125 1826.2034 1742.3784 93.8413 -211769.2646 17995.6191 0.0000 0.0000 34703.6710 -154823.3389 300.9682 -189527.0099 -154726.2266 300.0752 -223.6398 -194.9049 564024.0134 -3.3488 -3.3426 PRESSURE: 2578000 51.2624 -192.977 84.5578 -192.976 34.9189 -69.0092 84.5568 -69.0092 -63.2001 GPRESSURE: 2578000 72.257 -173.307 151.905 -243.857 79.0636 -67.1679 73.8014 -50.9698 -42.5936 PRESSAVG: 2578000 -2.05705 3.67485 16.6626 3.67482 25.4855 17.7826 16.6626 17.7826 -19.9103 GPRESSAVG: 2578000 -2.24343 3.51056 16.6739 3.85022 25.5199 17.3971 17.199 18.1589 -19.9558 TIMING: 2578000 CPU: 6713.92, 0.00256783/step Wall: 6713.92, 0.00256783/step, 5.294 hours remaining, 211.515625 MB of memory in use. ENERGY: 2578000 604.8031 1806.7965 1722.2359 89.9042 -212126.7006 18239.8279 0.0000 0.0000 34472.9371 -155190.1958 298.9672 -189663.1330 -155090.0719 300.2636 7.6604 36.2423 562335.6793 1.1727 1.1069 PRESSURE: 2579000 -212.663 -57.6374 -86.2933 -57.6363 -97.2671 -5.0926 -86.2939 -5.09223 -123.904 GPRESSURE: 2579000 -192.464 15.1429 -49.8727 -15.6058 -100.249 9.789 -78.6733 -76.2455 -47.3192 PRESSAVG: 2579000 23.8658 -15.7085 -21.8021 -15.7084 -15.122 -7.14112 -21.8021 -7.14113 -16.6545 GPRESSAVG: 2579000 24.1241 -15.59 -21.8643 -15.5016 -15.4201 -7.08758 -21.9603 -7.10947 -16.856 TIMING: 2579000 CPU: 6716.49, 0.00256812/step Wall: 6716.49, 0.00256812/step, 5.2939 hours remaining, 211.515625 MB of memory in use. ENERGY: 2579000 587.3423 1784.1757 1744.0152 110.8703 -211960.0682 17918.6116 0.0000 0.0000 34596.3956 -155218.6573 300.0379 -189815.0529 -155120.4227 300.1617 -144.6113 -113.3443 562225.9797 -2.6369 -2.7173 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 2580000 130.12 82.8045 31.6727 82.8038 -437.123 -112.448 31.6727 -112.448 -6.18543 GPRESSURE: 2580000 203.793 84.9258 24.1379 7.83948 -431.016 -81.5331 35.0834 -113.731 21.1723 PRESSAVG: 2580000 -7.6665 -12.4194 -29.0982 -12.4194 13.5 -28.6034 -29.0982 -28.6035 -21.6682 GPRESSAVG: 2580000 -7.71325 -12.8445 -29.1418 -12.5021 13.7005 -28.5404 -28.5875 -28.9269 -21.4643 TIMING: 2580000 CPU: 6719.08, 0.00259658/step Wall: 6719.08, 0.00259658/step, 5.35183 hours remaining, 211.515625 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: 2580000 624.8078 1727.7958 1730.9480 100.5808 -212386.3125 18206.5825 0.0000 0.0000 34608.7580 -155386.8397 300.1451 -189995.5976 -155297.3601 299.6621 -104.3959 -68.6834 562565.8176 -5.2782 -5.1590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2580000 LDB: ============= START OF LOAD BALANCING ============== 6723.12 LDB: ============== END OF LOAD BALANCING =============== 6723.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6723.12 LDB: ============= START OF LOAD BALANCING ============== 6723.38 LDB: Largest compute 5795 load 0.024721 is 20.8% of average load 0.119064 LDB: Average compute 0.001340 is 1.1% of average load 0.119064 LDB: TIME 6723.38 LOAD: AVG 0.119064 MAX 0.164348 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.441 MB LDB: TIME 6723.38 LOAD: AVG 0.119064 MAX 0.164348 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.645 MB LDB: TIME 6723.39 LOAD: AVG 0.119064 MAX 0.164348 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.645 MB LDB: ============== END OF LOAD BALANCING =============== 6723.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6723.39 PRESSURE: 2581000 -57.2773 48.8843 -43.0171 48.8849 -222.797 36.9284 -43.0166 36.9288 29.5459 GPRESSURE: 2581000 -24.5585 147.402 -52.4328 33.2345 -199.339 26.6358 -86.4036 -37.4473 70.236 PRESSAVG: 2581000 39.209 -1.72104 -3.90617 -1.72102 -44.4758 25.8725 -3.90618 25.8725 2.9216 GPRESSAVG: 2581000 38.87 -1.57944 -4.04153 -1.12216 -44.1295 25.9342 -4.51497 26.0275 3.00825 TIMING: 2581000 CPU: 6721.66, 0.00257529/step Wall: 6721.66, 0.00257529/step, 5.30724 hours remaining, 212.914062 MB of memory in use. ENERGY: 2581000 586.6439 1837.2623 1741.5601 107.4974 -212018.1051 17873.2160 0.0000 0.0000 34572.9704 -155298.9550 299.8347 -189871.9254 -155206.7824 299.0884 -83.5095 -51.2207 561934.3396 -0.7817 -0.7504 PRESSURE: 2582000 -152.909 -12.296 101.334 -12.2959 93.558 107.102 101.335 107.102 59.5188 GPRESSURE: 2582000 -131.489 48.1896 122.913 -113.484 127.339 211.939 73.9244 22.4708 98.9475 PRESSAVG: 2582000 10.7248 -27.9913 -17.5537 -27.9912 -5.91131 3.58506 -17.5537 3.5851 8.54725 GPRESSAVG: 2582000 10.8776 -27.9614 -17.3214 -28.0963 -5.90948 3.10206 -17.6042 3.9729 8.41936 TIMING: 2582000 CPU: 6724.22, 0.00256034/step Wall: 6724.22, 0.00256034/step, 5.27573 hours remaining, 213.113281 MB of memory in use. ENERGY: 2582000 564.3985 1780.6181 1732.1671 88.4441 -212743.0564 18316.9037 0.0000 0.0000 34540.4271 -155720.0979 299.5525 -190260.5250 -155626.5125 298.7465 0.0558 31.5994 560973.5631 4.4536 4.4625 PRESSURE: 2583000 -136.986 -5.48348 -86.3641 -5.4839 -228.677 16.8529 -86.3638 16.8533 -30.3901 GPRESSURE: 2583000 -99.1221 6.99487 -96.985 57.2605 -214.248 -11.8496 -101.067 101.008 9.70152 PRESSAVG: 2583000 28.1659 -33.4962 -5.67428 -33.4962 17.3212 -24.703 -5.67429 -24.703 -34.9004 GPRESSAVG: 2583000 28.2064 -33.3633 -5.94394 -33.3377 17.0763 -24.4179 -5.61173 -24.6423 -34.684 TIMING: 2583000 CPU: 6726.78, 0.00256114/step Wall: 6726.78, 0.00256114/step, 5.27666 hours remaining, 213.113281 MB of memory in use. ENERGY: 2583000 617.9801 1758.2862 1768.8761 111.4053 -212548.5797 18136.9721 0.0000 0.0000 34396.9682 -155758.0917 298.3083 -190155.0600 -155668.9271 298.4802 -132.0177 -101.2227 560821.7294 3.5289 3.5329 PRESSURE: 2584000 15.7331 -96.4608 122.387 -96.4621 120.952 -36.5609 122.387 -36.5607 104.561 GPRESSURE: 2584000 33.9771 -109.007 154.47 -165.343 196.332 23.4975 39.7659 -16.6897 105.752 PRESSAVG: 2584000 -16.0917 -4.58998 -27.7871 -4.58999 4.61189 20.8403 -27.7871 20.8403 -1.45557 GPRESSAVG: 2584000 -16.3207 -4.58166 -28.0143 -4.72299 4.72828 20.8734 -28.0955 20.8984 -1.39766 TIMING: 2584000 CPU: 6729.35, 0.0025669/step Wall: 6729.35, 0.0025669/step, 5.28781 hours remaining, 213.113281 MB of memory in use. ENERGY: 2584000 602.0690 1811.8338 1739.9545 99.2065 -212407.2107 18400.1990 0.0000 0.0000 34299.2869 -155454.6609 297.4612 -189753.9479 -155361.7380 298.7922 80.4156 112.0204 561379.9358 -4.3118 -4.3300 LDB: ============= START OF LOAD BALANCING ============== 6733.38 LDB: ============== END OF LOAD BALANCING =============== 6733.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6733.38 LDB: ============= START OF LOAD BALANCING ============== 6733.64 LDB: Largest compute 5795 load 0.024964 is 21.0% of average load 0.119048 LDB: Average compute 0.001341 is 1.1% of average load 0.119048 LDB: TIME 6733.64 LOAD: AVG 0.119048 MAX 0.165084 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.473 MB LDB: TIME 6733.64 LOAD: AVG 0.119048 MAX 0.165084 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: TIME 6733.64 LOAD: AVG 0.119048 MAX 0.165084 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6733.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6733.65 WRITING COORDINATES TO DCD FILE MD.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 171.664 -138.415 -61.2644 -138.415 30.7723 -53.4094 -61.2639 -53.4092 110.962 GPRESSURE: 2585000 197.125 -144.039 -1.42379 -60.1241 48.0494 -21.6595 -96.8883 -66.5764 156.662 PRESSAVG: 2585000 -15.2301 -35.7456 19.9973 -35.7457 18.8934 4.6379 19.9973 4.63784 5.25669 GPRESSAVG: 2585000 -15.0147 -35.9681 20.4407 -35.5858 18.8679 5.01033 20.0103 4.39323 5.10766 TIMING: 2585000 CPU: 6731.94, 0.0025906/step Wall: 6731.94, 0.0025906/step, 5.33591 hours remaining, 210.949219 MB of memory in use. ENERGY: 2585000 596.2034 1801.6495 1728.9912 100.5825 -212515.1469 18499.4929 0.0000 0.0000 34354.2807 -155433.9468 297.9381 -189788.2275 -155345.9406 298.8593 104.4659 133.9453 562049.9974 2.9733 2.9870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2585000 PRESSURE: 2586000 -52.9244 109.406 -112.188 109.406 151.717 165.23 -112.188 165.229 -1.38888 GPRESSURE: 2586000 -26.8789 100.112 -106.012 140.398 204.436 239.303 -102.523 130.832 32.3606 PRESSAVG: 2586000 26.6273 -16.1442 10.6031 -16.1442 -26.2961 -36.1288 10.6031 -36.1287 -5.08402 GPRESSAVG: 2586000 26.5183 -15.8666 10.4757 -16.6537 -26.2666 -36.0319 10.5411 -36.2333 -5.13027 TIMING: 2586000 CPU: 6734.5, 0.00256067/step Wall: 6734.5, 0.00256067/step, 5.27356 hours remaining, 210.949219 MB of memory in use. ENERGY: 2586000 607.0369 1790.5565 1735.2331 95.9931 -212771.5285 18252.2379 0.0000 0.0000 34445.5149 -155844.9561 298.7294 -190290.4710 -155756.0622 298.4359 32.4679 69.9724 559316.6850 -1.5843 -1.6262 PRESSURE: 2587000 -60.4628 129.378 127.444 129.378 -58.2022 -25.2535 127.444 -25.2517 -337.263 GPRESSURE: 2587000 -62.1404 41.5462 145.793 94.093 28.0084 -54.7936 95.5607 -15.107 -322.166 PRESSAVG: 2587000 -39.1719 20.3487 -11.5522 20.3487 -4.91234 5.6424 -11.5522 5.64242 35.9488 GPRESSAVG: 2587000 -39.1729 20.2409 -11.5462 20.5922 -5.05961 5.53535 -11.8779 5.8062 36.0885 TIMING: 2587000 CPU: 6737.06, 0.00256282/step Wall: 6737.06, 0.00256282/step, 5.27726 hours remaining, 210.949219 MB of memory in use. ENERGY: 2587000 585.9541 1774.8433 1729.8837 109.4959 -212250.8025 17989.5982 0.0000 0.0000 34553.1531 -155507.8742 299.6629 -190061.0273 -155417.1914 298.1947 -151.9761 -118.7659 561071.6399 -2.7118 -2.7147 PRESSURE: 2588000 105.234 3.39032 -23.3967 3.3917 101.761 120.602 -23.3963 120.602 254.583 GPRESSURE: 2588000 120.57 -34.5428 -24.4159 23.2411 114.154 44.722 1.28724 108.347 311.31 PRESSAVG: 2588000 1.15063 -8.49923 40.0668 -8.49924 -15.6031 -5.2402 40.0668 -5.24021 4.38538 GPRESSAVG: 2588000 1.25208 -8.54695 40.0196 -8.51398 -15.5939 -5.42271 40.392 -5.33125 4.54227 TIMING: 2588000 CPU: 6739.63, 0.002567/step Wall: 6739.63, 0.002567/step, 5.28518 hours remaining, 210.949219 MB of memory in use. ENERGY: 2588000 574.0590 1758.8275 1730.9252 94.0857 -212602.7012 18403.1727 0.0000 0.0000 34515.2311 -155526.4000 299.3340 -190041.6311 -155433.2941 298.9857 153.8593 182.0111 561617.3243 -3.3557 -3.2665 LDB: ============= START OF LOAD BALANCING ============== 6743.66 LDB: ============== END OF LOAD BALANCING =============== 6743.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6743.67 LDB: ============= START OF LOAD BALANCING ============== 6743.92 LDB: Largest compute 5795 load 0.026339 is 22.1% of average load 0.119021 LDB: Average compute 0.001341 is 1.1% of average load 0.119021 LDB: TIME 6743.93 LOAD: AVG 0.119021 MAX 0.163603 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 6743.93 LOAD: AVG 0.119021 MAX 0.163603 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 6743.93 LOAD: AVG 0.119021 MAX 0.163603 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 6743.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6743.93 PRESSURE: 2589000 -161.02 -37.2927 129.032 -37.2932 -136.672 -17.792 129.032 -17.7902 72.8282 GPRESSURE: 2589000 -104.718 -51.3665 58.9777 14.7921 -118.684 36.7636 175.41 -6.8885 87.4507 PRESSAVG: 2589000 38.4943 0.354651 -5.84626 0.354631 6.95947 52.398 -5.84626 52.398 -29.1828 GPRESSAVG: 2589000 38.5014 0.373672 -5.40933 0.382983 6.84422 52.2666 -5.93013 52.6194 -29.1976 TIMING: 2589000 CPU: 6742.21, 0.00257984/step Wall: 6742.21, 0.00257984/step, 5.3109 hours remaining, 211.257812 MB of memory in use. ENERGY: 2589000 610.1815 1796.0783 1748.1434 103.2775 -212466.8212 18332.6229 0.0000 0.0000 34333.4627 -155543.0550 297.7576 -189876.5176 -155449.3710 298.6182 -74.9544 -45.3172 561962.0189 5.4237 5.3827 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2590000 WRITING COORDINATES TO RESTART FILE AT STEP 2590000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2590000 -79.0139 -36.2203 -21.8178 -36.2213 93.7066 -116.358 -21.8173 -116.358 21.4541 GPRESSURE: 2590000 -86.1071 56.0919 0.174349 1.40651 190.287 -114.415 -45.7742 -64.2639 16.8259 PRESSAVG: 2590000 14.0253 -15.8501 12.8558 -15.8502 -22.755 -3.62196 12.8558 -3.62199 0.845019 GPRESSAVG: 2590000 13.9995 -15.9233 12.5673 -16.0521 -22.6682 -3.50076 13.1803 -3.51192 0.845229 TIMING: 2590000 CPU: 6744.84, 0.00262639/step Wall: 6744.84, 0.00262639/step, 5.40599 hours remaining, 211.460938 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: 2590000 583.7495 1839.3507 1767.9440 105.5019 -212743.3341 18356.6742 0.0000 0.0000 34413.4349 -155676.6789 298.4512 -190090.1138 -155582.1678 297.8588 12.0489 40.3354 561327.0332 -2.6282 -2.6078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2590000 WRITING VELOCITIES TO RESTART FILE AT STEP 2590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2591000 -111.514 55.1607 7.00708 55.1621 274.564 94.4661 7.00685 94.4663 -42.9163 GPRESSURE: 2591000 -26.6577 70.7505 102.074 41.0566 269.555 128.028 -121.648 25.2499 -10.9045 PRESSAVG: 2591000 6.19278 -8.00832 23.479 -8.00825 -6.24478 14.1278 23.479 14.1278 -5.77453 GPRESSAVG: 2591000 5.87338 -8.05414 23.6284 -7.92265 -6.27524 14.2876 23.2454 14.2493 -5.4686 TIMING: 2591000 CPU: 6747.41, 0.00256975/step Wall: 6747.41, 0.00256975/step, 5.28868 hours remaining, 211.460938 MB of memory in use. ENERGY: 2591000 570.2397 1853.5575 1737.3695 109.8854 -212462.0891 18229.5911 0.0000 0.0000 34470.5463 -155490.8995 298.9465 -189961.4458 -155401.2610 298.9681 40.0445 77.3310 561634.5716 -1.9422 -1.9568 PRESSURE: 2592000 -224.14 102.638 -119.071 102.637 -58.7287 115.404 -119.071 115.402 -196.995 GPRESSURE: 2592000 -175.794 70.6242 -102.415 79.3857 5.00527 126.956 -76.4838 63.0658 -213.947 PRESSAVG: 2592000 21.5588 1.80143 6.09473 1.80146 -12.1324 -1.80357 6.09476 -1.80363 12.7107 GPRESSAVG: 2592000 21.4028 1.5543 5.75553 2.35307 -12.2633 -1.80451 6.34204 -2.06623 12.8723 TIMING: 2592000 CPU: 6749.97, 0.00256706/step Wall: 6749.97, 0.00256706/step, 5.28244 hours remaining, 211.460938 MB of memory in use. ENERGY: 2592000 588.0019 1790.0908 1750.9146 101.5540 -212211.3273 18233.2049 0.0000 0.0000 34348.2120 -155399.3490 297.8855 -189747.5611 -155306.9876 299.2872 -159.9545 -128.2452 563619.1587 7.3790 7.3373 LDB: ============= START OF LOAD BALANCING ============== 6754.01 LDB: ============== END OF LOAD BALANCING =============== 6754.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6754.01 LDB: ============= START OF LOAD BALANCING ============== 6754.27 LDB: Largest compute 5795 load 0.026157 is 22.0% of average load 0.119061 LDB: Average compute 0.001340 is 1.1% of average load 0.119061 LDB: TIME 6754.27 LOAD: AVG 0.119061 MAX 0.164456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.289 MB LDB: TIME 6754.27 LOAD: AVG 0.119061 MAX 0.164456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.492 MB LDB: TIME 6754.27 LOAD: AVG 0.119061 MAX 0.164456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.492 MB LDB: ============== END OF LOAD BALANCING =============== 6754.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6754.28 PRESSURE: 2593000 -162.586 92.7474 -145.055 92.7468 -29.0029 19.5216 -145.054 19.5226 23.1971 GPRESSURE: 2593000 -114.575 76.9505 -82.4329 41.306 -45.9639 80.0728 -189.751 52.9698 89.5418 PRESSAVG: 2593000 42.4283 15.179 -46.9128 15.179 -29.0609 -0.765543 -46.9128 -0.765576 -6.91232 GPRESSAVG: 2593000 42.6119 15.5289 -46.9409 14.5315 -28.8711 -1.12456 -46.8788 -0.360956 -7.28163 TIMING: 2593000 CPU: 6752.56, 0.00258573/step Wall: 6752.56, 0.00258573/step, 5.32014 hours remaining, 210.746094 MB of memory in use. ENERGY: 2593000 584.6592 1836.1960 1760.0518 111.6799 -212342.9316 18191.4101 0.0000 0.0000 34375.8791 -155483.0555 298.1255 -189858.9346 -155393.8601 298.8618 -56.1306 -23.6657 561898.7899 2.1517 2.1531 PRESSURE: 2594000 16.4308 114.925 31.6222 114.925 37.701 97.5262 31.6234 97.5274 -9.99549 GPRESSURE: 2594000 57.0377 193.592 -8.8014 95.2069 50.6868 20.8779 -14.5503 129.087 48.894 PRESSAVG: 2594000 -28.1978 5.02235 -20.2287 5.02234 -0.141824 30.7664 -20.2287 30.7664 31.6354 GPRESSAVG: 2594000 -28.0196 5.10626 -20.1484 5.3377 -0.363309 30.8623 -20.4264 30.6123 31.9167 TIMING: 2594000 CPU: 6755.12, 0.00256204/step Wall: 6755.12, 0.00256204/step, 5.27069 hours remaining, 210.746094 MB of memory in use. ENERGY: 2594000 598.2974 1716.9602 1749.3593 107.3293 -212619.9329 18294.3364 0.0000 0.0000 34335.5675 -155818.0827 297.7758 -190153.6502 -155730.5357 297.9226 14.7121 52.2062 560427.7629 1.0986 1.1779 WRITING VELOCITIES TO RESTART FILE AT STEP 2595000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2595000 WRITING COORDINATES TO RESTART FILE AT STEP 2595000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2595000 -256.016 17.2601 -122.644 17.2593 -33.191 -67.1245 -122.643 -67.1261 -320.294 GPRESSURE: 2595000 -201.389 -51.1466 -65.5617 -14.8596 -24.3074 -24.985 -98.7856 -101.507 -277.175 PRESSAVG: 2595000 -30.8611 -17.199 3.39735 -17.199 35.0899 8.03925 3.39735 8.03923 8.06668 GPRESSAVG: 2595000 -30.9435 -17.3229 3.66682 -17.1691 35.3855 8.51039 3.70361 7.65878 8.03432 TIMING: 2595000 CPU: 6757.7, 0.00258156/step Wall: 6757.7, 0.00258156/step, 5.31012 hours remaining, 210.746094 MB of memory in use. ENERGY: 2595000 611.9327 1733.6749 1743.2195 95.8835 -211955.5357 17942.9409 0.0000 0.0000 34565.9523 -155261.9320 299.7739 -189827.8843 -155168.9271 298.4312 -203.1670 -167.6240 562404.0978 4.0985 4.1588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2595000 PRESSURE: 2596000 -28.8774 61.9718 -0.305859 61.9708 90.6855 4.70181 -0.305383 4.70307 -148.419 GPRESSURE: 2596000 34.7201 116.61 -40.2241 39.832 136.315 -48.0977 29.603 39.0166 -148.015 PRESSAVG: 2596000 -24.8386 14.1375 10.6064 14.1374 -5.00387 -7.28082 10.6064 -7.28086 17.5546 GPRESSAVG: 2596000 -24.864 14.0018 10.3948 14.183 -4.82517 -7.53507 11.0636 -7.29904 17.5279 TIMING: 2596000 CPU: 6760.27, 0.00256531/step Wall: 6760.27, 0.00256531/step, 5.276 hours remaining, 210.746094 MB of memory in use. ENERGY: 2596000 602.9401 1811.9908 1752.6683 91.5185 -212430.6409 18318.2777 0.0000 0.0000 34365.2333 -155488.0122 298.0331 -189853.2455 -155399.1233 299.2239 -28.8701 7.6734 560708.8167 -4.0960 -4.0538 LDB: ============= START OF LOAD BALANCING ============== 6764.3 LDB: ============== END OF LOAD BALANCING =============== 6764.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6764.3 LDB: ============= START OF LOAD BALANCING ============== 6764.56 LDB: Largest compute 5795 load 0.025582 is 21.5% of average load 0.119015 LDB: Average compute 0.001337 is 1.1% of average load 0.119015 LDB: TIME 6764.56 LOAD: AVG 0.119015 MAX 0.161336 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 6764.56 LOAD: AVG 0.119015 MAX 0.161336 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: TIME 6764.56 LOAD: AVG 0.119015 MAX 0.161336 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: ============== END OF LOAD BALANCING =============== 6764.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6764.57 PRESSURE: 2597000 266.094 -100.665 89.9535 -100.665 142.523 -318.259 89.9541 -318.259 280.542 GPRESSURE: 2597000 303.298 -169.011 110.807 -70.6588 208.264 -294.709 35.6688 -335.644 276.289 PRESSAVG: 2597000 3.49535 0.322576 17.3742 0.322551 -2.08471 3.04666 17.3742 3.04665 1.30652 GPRESSAVG: 2597000 3.70055 0.451948 17.3977 -0.16084 -2.22106 2.71106 16.807 3.06935 1.17399 TIMING: 2597000 CPU: 6762.84, 0.00257242/step Wall: 6762.84, 0.00257242/step, 5.28989 hours remaining, 211.312500 MB of memory in use. ENERGY: 2597000 600.1235 1833.8130 1730.6236 95.6241 -213120.9779 18702.4936 0.0000 0.0000 34625.9203 -155532.3798 300.2939 -190158.3001 -155445.5825 298.7629 229.7197 262.6170 560567.5996 0.9057 0.8845 PRESSURE: 2598000 -392.405 57.213 -33.833 57.2121 -330.644 -4.8372 -33.8331 -4.83607 -39.5435 GPRESSURE: 2598000 -311.34 108.768 -38.8487 6.35445 -343.287 71.878 -63.1034 -64.4597 -10.0292 PRESSAVG: 2598000 -6.39099 17.1279 12.4108 17.1279 16.601 -22.3731 12.4108 -22.3732 4.09351 GPRESSAVG: 2598000 -6.33807 17.4197 11.7856 17.4583 16.4389 -21.9549 12.8869 -22.6937 4.06172 TIMING: 2598000 CPU: 6765.4, 0.0025653/step Wall: 6765.4, 0.0025653/step, 5.27453 hours remaining, 211.312500 MB of memory in use. ENERGY: 2598000 626.8964 1776.5733 1748.7177 103.8976 -212376.3752 17953.0302 0.0000 0.0000 34418.9956 -155748.2645 298.4994 -190167.2600 -155659.8430 298.5045 -254.1974 -221.5520 561856.4636 4.7678 4.7209 PRESSURE: 2599000 22.1635 -38.3138 -53.3237 -38.3138 -234.059 17.8186 -53.3241 17.8184 15.6011 GPRESSURE: 2599000 30.3584 -12.104 -32.5969 -17.1597 -182.541 -13.9963 -87.1792 -14.4677 40.7565 PRESSAVG: 2599000 28.1618 9.6394 18.9118 9.63936 -42.233 -10.5927 18.9118 -10.5927 3.39173 GPRESSAVG: 2599000 28.0654 9.34468 19.3324 9.80021 -42.072 -10.8148 18.4214 -10.5459 3.34403 TIMING: 2599000 CPU: 6767.98, 0.00257338/step Wall: 6767.98, 0.00257338/step, 5.29045 hours remaining, 211.312500 MB of memory in use. ENERGY: 2599000 610.8915 1750.4755 1745.2355 112.7432 -211981.7893 18003.0318 0.0000 0.0000 34324.6555 -155434.7563 297.6812 -189759.4118 -155346.6631 298.8846 -65.4315 -37.1419 561851.0604 -3.5598 -3.5542 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 2600000 -295.011 5.56454 117.596 5.5644 106.949 47.2032 117.594 47.2043 -113.069 GPRESSURE: 2600000 -229.953 -40.6695 100.995 -54.6754 150.739 22.7929 36.1639 52.0194 -137.783 PRESSAVG: 2600000 4.24117 -28.8879 -12.5345 -28.8879 -1.64885 15.9783 -12.5345 15.9784 -17.5655 GPRESSAVG: 2600000 4.62194 -29.1371 -12.5274 -28.8483 -1.96443 15.7156 -12.3037 16.4223 -17.657 TIMING: 2600000 CPU: 6772.27, 0.00429658/step Wall: 6772.27, 0.00429658/step, 8.83187 hours remaining, 211.312500 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: 2600000 627.4230 1733.4857 1729.2571 120.0501 -212148.3370 18014.7062 0.0000 0.0000 34352.4328 -155570.9820 297.9221 -189923.4148 -155477.4736 299.0483 -100.3771 -72.3325 561222.3625 -4.9911 -4.9998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600000 LDB: ============= START OF LOAD BALANCING ============== 6776.7 LDB: ============== END OF LOAD BALANCING =============== 6776.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6776.7 LDB: ============= START OF LOAD BALANCING ============== 6776.96 LDB: Largest compute 5795 load 0.025421 is 21.4% of average load 0.118983 LDB: Average compute 0.001337 is 1.1% of average load 0.118983 LDB: TIME 6776.96 LOAD: AVG 0.118983 MAX 0.162607 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.855 MB LDB: TIME 6776.96 LOAD: AVG 0.118983 MAX 0.162607 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.926 MB LDB: TIME 6776.96 LOAD: AVG 0.118983 MAX 0.162607 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.926 MB LDB: ============== END OF LOAD BALANCING =============== 6776.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6776.97 PRESSURE: 2601000 -223.639 -24.6358 -53.8804 -24.6347 -212.07 -166.623 -53.8794 -166.623 1.37622 GPRESSURE: 2601000 -181.482 41.9085 -18.034 -49.1736 -200.953 -179.212 7.94304 -183.742 51.5325 PRESSAVG: 2601000 -19.1224 -36.6713 34.4562 -36.6713 -11.935 11.9494 34.4562 11.9494 29.4481 GPRESSAVG: 2601000 -19.7371 -36.325 34.8293 -36.3664 -11.8958 12.0512 34.5537 11.8856 29.7646 TIMING: 2601000 CPU: 6775.25, 0.00297185/step Wall: 6775.25, 0.00297185/step, 6.10798 hours remaining, 212.726562 MB of memory in use. ENERGY: 2601000 581.6991 1779.6279 1755.9686 91.6343 -212336.4971 18038.1152 0.0000 0.0000 34370.4515 -155719.0005 298.0784 -190089.4520 -155621.6971 298.6539 -144.7778 -110.3008 562235.2316 -0.5364 -0.6227 PRESSURE: 2602000 88.4602 13.6473 -78.3113 13.6473 -85.678 -37.4111 -78.3114 -37.4123 1.55528 GPRESSURE: 2602000 109.851 20.2903 -96.646 -14.6771 -37.2184 -22.0087 -134.128 5.76107 24.8239 PRESSAVG: 2602000 18.376 -8.79135 8.37238 -8.79134 8.3461 -24.9434 8.37237 -24.9433 -2.45646 GPRESSAVG: 2602000 18.7493 -8.65028 8.10103 -8.99727 8.249 -24.6487 8.30373 -25.2048 -2.67581 TIMING: 2602000 CPU: 6777.81, 0.00256757/step Wall: 6777.81, 0.00256757/step, 5.27635 hours remaining, 212.929688 MB of memory in use. ENERGY: 2602000 593.6612 1722.8479 1740.9424 89.0806 -212272.3610 18274.2561 0.0000 0.0000 34258.0811 -155593.4917 297.1038 -189851.5728 -155500.3817 298.1762 1.4458 32.4855 563061.6809 8.0885 8.1075 PRESSURE: 2603000 -38.0033 -62.9589 -80.5615 -62.9584 -60.159 14.5167 -80.5608 14.5176 39.0374 GPRESSURE: 2603000 -30.5307 -69.5203 -16.68 -63.4426 -60.9628 26.0032 -126.406 -66.7755 130.825 PRESSAVG: 2603000 4.95478 -25.0943 -18.6061 -25.0942 -1.47332 -27.2404 -18.6061 -27.2404 0.666132 GPRESSAVG: 2603000 4.42965 -25.3315 -18.6213 -25.352 -1.16669 -27.3961 -18.6409 -27.2337 0.757257 TIMING: 2603000 CPU: 6780.39, 0.00257721/step Wall: 6780.39, 0.00257721/step, 5.29546 hours remaining, 212.929688 MB of memory in use. ENERGY: 2603000 613.1773 1756.1965 1733.2787 104.9030 -212424.6951 18150.4006 0.0000 0.0000 34391.4735 -155675.2655 298.2607 -190066.7390 -155583.5001 298.1773 -19.7083 13.1106 560637.4306 1.3825 1.3401 PRESSURE: 2604000 -188.955 -3.89207 46.1492 -3.89284 -154.121 39.3879 46.1487 39.3878 -164.177 GPRESSURE: 2604000 -144.491 -14.8266 73.3076 50.8798 -113.506 8.62111 65.9552 53.7256 -148.184 PRESSAVG: 2604000 -10.9958 6.41727 -8.3139 6.41725 30.9927 4.93025 -8.31389 4.93019 -8.415 GPRESSAVG: 2604000 -10.706 6.42671 -8.20382 6.60681 30.8509 4.50071 -7.94609 4.73694 -8.5581 TIMING: 2604000 CPU: 6782.96, 0.00256446/step Wall: 6782.96, 0.00256446/step, 5.26855 hours remaining, 212.929688 MB of memory in use. ENERGY: 2604000 625.8684 1784.2294 1743.9298 104.1645 -212111.3752 18119.1562 0.0000 0.0000 34538.8708 -155195.1562 299.5390 -189734.0270 -155106.7693 299.4437 -169.0842 -135.3934 562933.3791 3.8606 3.8623 LDB: ============= START OF LOAD BALANCING ============== 6786.99 LDB: ============== END OF LOAD BALANCING =============== 6786.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6786.99 LDB: ============= START OF LOAD BALANCING ============== 6787.25 LDB: Largest compute 5795 load 0.025771 is 21.7% of average load 0.119001 LDB: Average compute 0.001340 is 1.1% of average load 0.119001 LDB: TIME 6787.25 LOAD: AVG 0.119001 MAX 0.161239 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.801 MB LDB: TIME 6787.25 LOAD: AVG 0.119001 MAX 0.161239 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.801 MB LDB: TIME 6787.25 LOAD: AVG 0.119001 MAX 0.161239 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.801 MB LDB: ============== END OF LOAD BALANCING =============== 6787.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6787.26 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2605000 WRITING COORDINATES TO RESTART FILE AT STEP 2605000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2605000 -36.972 -42.8633 28.2228 -42.8635 76.2129 -1.77519 28.2219 -1.7741 106.739 GPRESSURE: 2605000 -23.8297 -73.7745 42.4632 119.014 106.678 91.2476 -16.8589 -44.7815 156.34 PRESSAVG: 2605000 -11.3599 33.8902 -15.3899 33.8901 21.8589 6.10166 -15.3899 6.10165 -8.9674 GPRESSAVG: 2605000 -11.107 34.1555 -15.7798 33.7979 21.7502 6.46545 -15.191 6.39643 -9.11243 TIMING: 2605000 CPU: 6785.6, 0.00264259/step Wall: 6785.6, 0.00264259/step, 5.42831 hours remaining, 210.675781 MB of memory in use. ENERGY: 2605000 604.2681 1852.1854 1771.9040 120.3348 -212508.3457 18536.8160 0.0000 0.0000 34459.3017 -155163.5356 298.8489 -189622.8373 -155069.0302 299.7216 48.6600 79.7293 563859.6579 0.5105 0.5102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2605000 WRITING VELOCITIES TO RESTART FILE AT STEP 2605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2606000 -261.466 109.092 180.425 109.093 -109.829 -67.0001 180.425 -66.9997 -21.1442 GPRESSURE: 2606000 -217.908 142.37 230.15 94.6096 -96.8103 -16.3776 124.933 -17.2795 24.26 PRESSAVG: 2606000 22.281 55.8632 47.3089 55.8632 -58.3555 6.83463 47.3089 6.83463 45.3543 GPRESSAVG: 2606000 22.0692 55.8805 47.4532 55.5988 -58.3705 6.65061 46.8789 7.10564 45.7896 TIMING: 2606000 CPU: 6788.18, 0.00257767/step Wall: 6788.18, 0.00257767/step, 5.29425 hours remaining, 210.675781 MB of memory in use. ENERGY: 2606000 600.8946 1777.4224 1740.8269 98.1865 -212349.5296 18168.3855 0.0000 0.0000 34699.1827 -155264.6310 300.9293 -189963.8137 -155175.3579 299.8190 -130.8129 -96.8195 562024.8493 3.0933 3.1628 PRESSURE: 2607000 -175.262 -139.388 24.6109 -139.387 -244.091 99.4275 24.6112 99.4265 57.5552 GPRESSURE: 2607000 -89.8429 -153.738 -34.6316 -78.4616 -227.981 86.8113 29.7219 111.733 51.9657 PRESSAVG: 2607000 6.03814 -0.281734 34.7782 -0.281737 -33.7115 2.10699 34.7782 2.10697 53.9196 GPRESSAVG: 2607000 6.10867 -0.568862 35.0052 -0.199657 -33.6417 2.20576 35.0508 1.89564 53.8448 TIMING: 2607000 CPU: 6790.74, 0.00256695/step Wall: 6790.74, 0.00256695/step, 5.27152 hours remaining, 210.675781 MB of memory in use. ENERGY: 2607000 652.9769 1798.2040 1735.1272 104.1584 -212259.4631 18138.4400 0.0000 0.0000 34336.5251 -155494.0315 297.7842 -189830.5566 -155396.2036 299.4706 -120.5991 -88.6195 561494.8156 8.7487 8.7706 PRESSURE: 2608000 -188.528 17.0526 6.55643 17.0521 -129.644 -6.01396 6.55675 -6.01436 -62.8299 GPRESSURE: 2608000 -207.216 10.5007 37.4051 99.2421 -37.6389 -37.814 -20.0394 -10.2667 -27.1856 PRESSAVG: 2608000 12.8631 8.93752 5.21141 8.93754 -4.90742 0.458749 5.2114 0.458703 -4.99971 GPRESSAVG: 2608000 12.8284 9.38552 5.23926 8.56132 -4.83784 0.497942 5.38405 0.642595 -5.11576 TIMING: 2608000 CPU: 6793.32, 0.00257607/step Wall: 6793.32, 0.00257607/step, 5.28953 hours remaining, 210.675781 MB of memory in use. ENERGY: 2608000 601.5437 1833.0921 1776.9157 99.3222 -212542.5576 18161.6854 0.0000 0.0000 34546.2870 -155523.7115 299.6033 -190069.9985 -155431.5205 298.7607 -127.0006 -90.6802 562478.4415 0.9853 0.9583 LDB: ============= START OF LOAD BALANCING ============== 6797.36 LDB: ============== END OF LOAD BALANCING =============== 6797.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6797.36 LDB: ============= START OF LOAD BALANCING ============== 6797.62 LDB: Largest compute 5795 load 0.024855 is 20.9% of average load 0.119155 LDB: Average compute 0.001337 is 1.1% of average load 0.119155 LDB: TIME 6797.62 LOAD: AVG 0.119155 MAX 0.165481 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.676 MB LDB: TIME 6797.62 LOAD: AVG 0.119155 MAX 0.165481 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: TIME 6797.62 LOAD: AVG 0.119155 MAX 0.165481 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: ============== END OF LOAD BALANCING =============== 6797.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6797.63 PRESSURE: 2609000 -69.1365 84.0224 36.0525 84.0232 -99.4564 42.0814 36.0513 42.0803 -172.394 GPRESSURE: 2609000 -54.3054 112.709 46.8814 43.6373 -64.4788 37.6386 12.5864 127.946 -129.257 PRESSAVG: 2609000 14.0972 0.251692 -7.22188 0.251666 -3.81517 6.86566 -7.22185 6.86566 3.5314 GPRESSAVG: 2609000 13.7671 0.0342527 -7.02313 0.358329 -3.97772 6.87352 -8.04546 6.29475 3.78991 TIMING: 2609000 CPU: 6795.9, 0.00258355/step Wall: 6795.9, 0.00258355/step, 5.30416 hours remaining, 211.449219 MB of memory in use. ENERGY: 2609000 604.7937 1798.5832 1723.0923 98.2272 -212869.7417 18373.7939 0.0000 0.0000 34375.8210 -155895.4305 298.1249 -190271.2515 -155807.5429 298.6641 -113.6622 -82.6803 561274.5010 4.6045 4.5264 WRITING COORDINATES TO DCD FILE MD.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: 2610000 -277.747 -31.9334 -29.4736 -31.9329 -297.496 -30.6055 -29.4735 -30.6038 -254.685 GPRESSURE: 2610000 -227.925 -24.7568 -38.4984 -48.5647 -264.239 -36.7074 -68.7738 -22.4223 -247.428 PRESSAVG: 2610000 -13.8128 4.45814 28.8733 4.45814 -5.74017 3.24781 28.8733 3.24781 19.0544 GPRESSAVG: 2610000 -13.7163 4.27801 28.4117 4.57939 -5.84868 2.51744 29.1669 3.72936 18.9318 TIMING: 2610000 CPU: 6798.48, 0.00257875/step Wall: 6798.48, 0.00257875/step, 5.29361 hours remaining, 211.652344 MB of memory 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 607.9589 1802.8086 1763.1557 106.4410 -211955.3718 17816.2518 0.0000 0.0000 34079.1819 -155779.5738 295.5523 -189858.7557 -155690.2659 298.2262 -276.6426 -246.5306 561963.1798 -0.1662 -0.2111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2610000 PRESSURE: 2611000 99.0286 0.335735 -19.6064 0.335586 -34.6114 91.2653 -19.6072 91.2636 13.4577 GPRESSURE: 2611000 167.191 -41.098 -32.6718 -32.522 -69.9323 174.846 -49.5961 89.0702 92.2386 PRESSAVG: 2611000 4.22958 8.36516 11.0995 8.36517 -40.7643 -23.7291 11.0996 -23.7291 33.0864 GPRESSAVG: 2611000 4.06277 8.37587 10.9945 8.13835 -40.7302 -22.9665 11.5283 -24.0567 33.1714 TIMING: 2611000 CPU: 6801.05, 0.00256989/step Wall: 6801.05, 0.00256989/step, 5.2747 hours remaining, 211.652344 MB of memory in use. ENERGY: 2611000 607.9354 1744.2891 1731.7985 98.9086 -212519.5282 18300.8378 0.0000 0.0000 34220.0115 -155815.7472 296.7737 -190035.7588 -155717.9716 297.8106 25.9583 63.1656 559943.2522 -1.1494 -1.1653 PRESSURE: 2612000 -156.46 28.1273 -46.2859 28.1277 -30.3683 -33.899 -46.2859 -33.8989 174.042 GPRESSURE: 2612000 -149.038 101.148 -3.67627 -25.8834 -49.1368 -75.2156 -13.7753 -122.225 274.133 PRESSAVG: 2612000 -10.5311 12.4894 0.0362595 12.4894 -13.9467 -8.86057 0.0362622 -8.86053 36.6999 GPRESSAVG: 2612000 -10.7144 12.4118 0.443749 12.4142 -14.239 -8.89406 -0.0599755 -9.09755 36.9538 TIMING: 2612000 CPU: 6803.62, 0.0025688/step Wall: 6803.62, 0.0025688/step, 5.27175 hours remaining, 211.652344 MB of memory in use. ENERGY: 2612000 601.0013 1782.8565 1748.4795 112.5313 -212369.0221 18209.1429 0.0000 0.0000 34371.5167 -155543.4939 298.0876 -189915.0106 -155445.0532 298.0153 -4.2624 25.3196 560130.6768 4.0741 4.0001 LDB: ============= START OF LOAD BALANCING ============== 6807.66 LDB: ============== END OF LOAD BALANCING =============== 6807.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6807.66 LDB: ============= START OF LOAD BALANCING ============== 6807.92 LDB: Largest compute 5795 load 0.024616 is 20.7% of average load 0.119057 LDB: Average compute 0.001346 is 1.1% of average load 0.119057 LDB: TIME 6807.92 LOAD: AVG 0.119057 MAX 0.165001 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 6807.92 LOAD: AVG 0.119057 MAX 0.165001 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 6807.92 LOAD: AVG 0.119057 MAX 0.165001 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6807.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6807.93 PRESSURE: 2613000 161.925 -156.503 68.039 -156.503 119.894 13.8308 68.0393 13.832 59.6473 GPRESSURE: 2613000 140.781 -68.362 55.5538 -129.81 182.157 56.9579 74.1111 66.7093 104.711 PRESSAVG: 2613000 6.29261 -0.310408 37.4915 -0.31041 9.86488 -3.49634 37.4915 -3.49642 -18.6398 GPRESSAVG: 2613000 6.33643 -0.98486 37.3427 0.443693 9.98858 -3.42199 37.4307 -3.43448 -18.8971 TIMING: 2613000 CPU: 6806.21, 0.00258691/step Wall: 6806.21, 0.00258691/step, 5.3082 hours remaining, 211.828125 MB of memory in use. ENERGY: 2613000 601.7984 1759.2150 1753.6193 97.9035 -212821.1963 18451.1194 0.0000 0.0000 34585.8904 -155571.6503 299.9468 -190157.5407 -155477.8104 298.5988 113.8221 142.5500 561640.5225 -0.8274 -0.8574 PRESSURE: 2614000 -64.2215 -22.9564 102.787 -22.9553 159.687 110.279 102.788 110.279 11.511 GPRESSURE: 2614000 -62.9475 1.89039 96.8871 3.06642 237.035 121.737 119.203 134.172 22.4444 PRESSAVG: 2614000 -8.65315 20.6218 -8.03907 20.6218 10.5711 -15.0196 -8.03907 -15.0196 10.1271 GPRESSAVG: 2614000 -8.48629 20.9199 -7.81224 20.5892 10.2751 -15.0289 -7.96187 -15.135 10.3355 TIMING: 2614000 CPU: 6808.78, 0.00257172/step Wall: 6808.78, 0.00257172/step, 5.27632 hours remaining, 212.031250 MB of memory in use. ENERGY: 2614000 622.5197 1769.7973 1776.5717 104.0958 -212651.9829 18373.5972 0.0000 0.0000 34482.6371 -155522.7640 299.0513 -190005.4011 -155438.4415 298.4181 35.6589 65.5108 560840.9404 4.0150 4.0414 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2615000 WRITING COORDINATES TO RESTART FILE AT STEP 2615000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2615000 -95.9947 -92.753 45.7061 -92.7526 -76.2124 82.5911 45.7057 82.5927 -45.8442 GPRESSURE: 2615000 -26.701 -62.6481 12.4409 -138.034 -41.4668 29.3118 48.8135 114.566 -39.6246 PRESSAVG: 2615000 -7.36929 -0.658976 22.2832 -0.658981 20.5232 14.0496 22.2832 14.0496 4.68126 GPRESSAVG: 2615000 -7.24381 -0.714445 21.9194 -0.632818 20.7482 14.0514 21.9049 14.3151 4.35999 TIMING: 2615000 CPU: 6811.35, 0.00257427/step Wall: 6811.35, 0.00257427/step, 5.28083 hours remaining, 212.156250 MB of memory in use. ENERGY: 2615000 571.6656 1812.9091 1740.2970 97.0209 -212609.5163 18128.4167 0.0000 0.0000 34766.4386 -155492.7685 301.5126 -190259.2070 -155399.7180 299.5667 -72.6838 -35.9308 560823.8004 5.9450 5.9548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2615000 WRITING VELOCITIES TO RESTART FILE AT STEP 2615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2616000 -117.494 90.8784 -61.8687 90.8775 203.664 -178.185 -61.8683 -178.185 -122.196 GPRESSURE: 2616000 -90.5908 192.012 -52.1352 -49.6365 205.908 -93.535 -66.3979 -185.846 -53.9842 PRESSAVG: 2616000 8.3641 15.3184 -1.25876 15.3184 23.4253 -45.1241 -1.25879 -45.1241 -16.3944 GPRESSAVG: 2616000 8.24831 15.3137 -0.972531 15.0152 23.3757 -45.0656 -0.557046 -45.1451 -16.2015 TIMING: 2616000 CPU: 6813.92, 0.00256986/step Wall: 6813.92, 0.00256986/step, 5.27106 hours remaining, 212.156250 MB of memory in use. ENERGY: 2616000 588.5534 1774.4737 1743.8603 104.6220 -212179.7450 18187.9806 0.0000 0.0000 34263.1591 -155517.0960 297.1479 -189780.2551 -155423.6222 299.0261 -12.0089 20.4444 561619.5648 5.1317 5.1409 LDB: ============= START OF LOAD BALANCING ============== 6817.96 LDB: ============== END OF LOAD BALANCING =============== 6817.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6817.96 LDB: ============= START OF LOAD BALANCING ============== 6818.22 LDB: Largest compute 5786 load 0.023957 is 20.1% of average load 0.119035 LDB: Average compute 0.001342 is 1.1% of average load 0.119035 LDB: TIME 6818.22 LOAD: AVG 0.119035 MAX 0.163831 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.672 MB LDB: TIME 6818.22 LOAD: AVG 0.119035 MAX 0.163831 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.672 MB LDB: TIME 6818.22 LOAD: AVG 0.119035 MAX 0.163831 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6818.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6818.23 PRESSURE: 2617000 1.44157 58.3065 17.8409 58.3052 11.3922 153.085 17.8406 153.084 -27.8208 GPRESSURE: 2617000 34.5912 82.1068 15.6831 20.6416 61.8045 219.573 28.7028 134.306 -0.950125 PRESSAVG: 2617000 -2.91159 -2.3936 15.9269 -2.39359 -1.37822 11.3595 15.9269 11.3595 -10.9487 GPRESSAVG: 2617000 -2.8804 -2.02917 15.5069 -2.14416 -1.55949 11.5412 16.0348 11.4407 -10.9756 TIMING: 2617000 CPU: 6816.5, 0.00258037/step Wall: 6816.5, 0.00258037/step, 5.2919 hours remaining, 210.031250 MB of memory in use. ENERGY: 2617000 613.6397 1788.9772 1764.4614 98.5060 -212200.1779 18205.8440 0.0000 0.0000 34301.3204 -155427.4292 297.4788 -189728.7496 -155332.8487 298.9895 -4.9957 31.8152 561615.0037 -5.0795 -5.1385 PRESSURE: 2618000 -42.0966 -5.32122 -59.2199 -5.31946 -155.379 -31.6291 -59.221 -31.629 -96.7345 GPRESSURE: 2618000 -9.53012 91.3347 -55.5362 -138 -118.504 -106.24 -70.074 64.8442 -65.8254 PRESSAVG: 2618000 7.69578 16.3118 -25.4317 16.3118 -7.49189 -16.3544 -25.4317 -16.3544 7.97636 GPRESSAVG: 2618000 7.32845 15.6742 -25.4495 16.584 -7.15971 -16.4817 -25.5681 -16.6125 8.08233 TIMING: 2618000 CPU: 6819.06, 0.00256054/step Wall: 6819.06, 0.00256054/step, 5.25054 hours remaining, 210.031250 MB of memory in use. ENERGY: 2618000 592.7500 1807.7405 1739.4275 108.2682 -212134.8775 18012.6685 0.0000 0.0000 34301.9482 -155572.0746 297.4843 -189874.0228 -155478.7440 298.9659 -98.0701 -64.6198 561821.7457 2.7268 2.7504 PRESSURE: 2619000 -151.303 -64.9424 -112.009 -64.9424 35.5275 85.3343 -112.01 85.3332 0.276784 GPRESSURE: 2619000 -135.747 -34.946 -132.235 -71.4349 68.7793 109.39 -103.028 144.533 53.8285 PRESSAVG: 2619000 28.4123 -18.8273 -42.1386 -18.8273 9.45451 9.69938 -42.1386 9.69941 -11.9444 GPRESSAVG: 2619000 28.7516 -18.5082 -41.7406 -19.1618 9.30016 9.76473 -42.6926 9.79962 -11.9938 TIMING: 2619000 CPU: 6821.63, 0.00256998/step Wall: 6821.63, 0.00256998/step, 5.26917 hours remaining, 210.031250 MB of memory in use. ENERGY: 2619000 582.5741 1741.5350 1748.9907 101.3678 -212172.3999 18107.2788 0.0000 0.0000 34444.3572 -155446.2962 298.7193 -189890.6535 -155348.7119 298.8737 -38.4995 -4.3796 561377.4863 8.6408 8.6860 WRITING COORDINATES TO DCD FILE MD.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 63.5946 -127.641 -81.0506 -127.64 -62.7798 64.9765 -81.0511 64.9773 73.0838 GPRESSURE: 2620000 102.038 -98.0737 -53.7757 -145.587 -2.20718 103.286 -39.36 51.9735 70.9436 PRESSAVG: 2620000 18.9413 -53.0952 2.79348 -53.0952 -34.8963 18.0906 2.79352 18.0906 19.7412 GPRESSAVG: 2620000 18.8556 -52.9748 2.62866 -53.103 -34.8883 18.3313 3.46185 17.9622 19.798 TIMING: 2620000 CPU: 6824.37, 0.00273886/step Wall: 6824.37, 0.00273886/step, 5.61466 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: 2620000 619.7278 1729.1313 1775.6293 109.5517 -212207.0896 18229.7111 0.0000 0.0000 34663.3686 -155079.9699 300.6187 -189743.3385 -154978.1917 299.3324 24.6329 56.9247 563058.2197 1.2621 1.2551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2620000 LDB: ============= START OF LOAD BALANCING ============== 6828.41 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6828.41 LDB: =============== DONE WITH MIGRATION ================ 6828.41 LDB: ============= START OF LOAD BALANCING ============== 6828.67 LDB: Largest compute 5795 load 0.024406 is 20.5% of average load 0.119000 LDB: Average compute 0.001341 is 1.1% of average load 0.119000 LDB: TIME 6828.67 LOAD: AVG 0.119 MAX 0.164138 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.824 MB LDB: TIME 6828.68 LOAD: AVG 0.119 MAX 0.164138 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.023 MB LDB: TIME 6828.68 LOAD: AVG 0.119 MAX 0.164138 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6828.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6828.68 PRESSURE: 2621000 -31.5482 -28.2207 -144.644 -28.2215 98.0814 79.2668 -144.645 79.2665 -155.131 GPRESSURE: 2621000 -13.4184 -46.2249 -52.4703 -111.71 146.537 80.4785 -113.582 42.0324 -122.316 PRESSAVG: 2621000 18.5154 -8.04459 1.3212 -8.04458 -9.32466 47.4628 1.32119 47.4628 -2.79936 GPRESSAVG: 2621000 18.6017 -8.39631 1.39379 -8.07294 -9.2858 47.2667 1.17026 47.8247 -2.83455 TIMING: 2621000 CPU: 6826.95, 0.00258016/step Wall: 6826.95, 0.00258016/step, 5.28861 hours remaining, 211.886719 MB of memory in use. ENERGY: 2621000 565.7984 1722.7418 1765.8415 95.7964 -211882.7366 18107.5607 0.0000 0.0000 34270.1302 -155354.8677 297.2083 -189624.9979 -155268.0060 299.5266 -29.5328 3.6006 562714.8157 2.1305 2.1605 PRESSURE: 2622000 -264.534 -110.057 -72.3156 -110.059 -92.7498 48.0423 -72.3157 48.0419 -19.761 GPRESSURE: 2622000 -266.529 -44.3098 12.8422 -125.854 -4.57749 68.7471 -182.766 4.81112 0.0960899 PRESSAVG: 2622000 7.1442 -6.22272 -4.67124 -6.22274 15.599 14.6857 -4.6712 14.6858 -9.30428 GPRESSAVG: 2622000 7.06411 -6.20537 -4.63824 -6.23744 15.8109 14.9576 -4.57952 14.4401 -9.14353 TIMING: 2622000 CPU: 6829.51, 0.00255833/step Wall: 6829.51, 0.00255833/step, 5.24315 hours remaining, 211.886719 MB of memory in use. ENERGY: 2622000 593.9867 1766.6313 1740.0345 91.2676 -212133.5319 18143.7084 0.0000 0.0000 34371.7941 -155426.1092 298.0900 -189797.9033 -155330.8246 299.0648 -125.6816 -90.3369 562817.6029 4.4797 4.5772 PRESSURE: 2623000 -160.652 -97.8767 -0.820642 -97.8768 192.985 -55.9109 -0.822026 -55.9126 -196.166 GPRESSURE: 2623000 -105.324 -70.5408 34.1078 -80.6249 154.853 -120.82 -69.9106 40.8963 -116.003 PRESSAVG: 2623000 -9.06555 -16.2075 36.2879 -16.2075 1.93265 -44.846 36.2878 -44.846 24.3803 GPRESSAVG: 2623000 -8.6238 -16.4355 36.4526 -15.9112 1.62713 -45.3733 36.2791 -44.4007 24.2274 TIMING: 2623000 CPU: 6832.07, 0.00256079/step Wall: 6832.07, 0.00256079/step, 5.24749 hours remaining, 211.886719 MB of memory in use. ENERGY: 2623000 608.3671 1750.8523 1737.4914 96.3519 -212314.3658 18219.2051 0.0000 0.0000 34597.5245 -155304.5735 300.0477 -189902.0980 -155208.2891 299.1668 -54.6109 -22.1581 561507.5189 5.7491 5.7436 PRESSURE: 2624000 -285.842 75.6519 -43.0527 75.6525 -78.8636 -202.388 -43.0527 -202.388 -46.4788 GPRESSURE: 2624000 -253.286 93.0819 20.9187 152.099 -98.0508 -119.96 -28.1029 -233.639 32.9663 PRESSAVG: 2624000 -14.6745 -13.6135 29.5904 -13.6135 -8.63105 8.76464 29.5903 8.76458 38.914 GPRESSAVG: 2624000 -14.563 -13.5762 29.6518 -13.6488 -8.56057 9.6844 29.8288 7.85656 38.7715 TIMING: 2624000 CPU: 6834.63, 0.00256306/step Wall: 6834.63, 0.00256306/step, 5.25142 hours remaining, 211.886719 MB of memory in use. ENERGY: 2624000 623.1073 1789.8323 1752.6732 109.9968 -212075.3602 18112.8100 0.0000 0.0000 34638.1985 -155048.7420 300.4004 -189686.9405 -154961.1018 300.1231 -137.0615 -106.1235 564216.6622 5.2028 5.2160 LDB: ============= START OF LOAD BALANCING ============== 6838.67 LDB: ============== END OF LOAD BALANCING =============== 6838.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6838.67 LDB: ============= START OF LOAD BALANCING ============== 6838.93 LDB: Largest compute 5795 load 0.024548 is 20.6% of average load 0.119002 LDB: Average compute 0.001338 is 1.1% of average load 0.119002 LDB: TIME 6838.93 LOAD: AVG 0.119002 MAX 0.166066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 6838.93 LOAD: AVG 0.119002 MAX 0.166066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: TIME 6838.93 LOAD: AVG 0.119002 MAX 0.166066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6838.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6838.94 WRITING VELOCITIES TO RESTART FILE AT STEP 2625000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2625000 WRITING COORDINATES TO RESTART FILE AT STEP 2625000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2625000 65.9807 43.5737 -60.4431 43.5752 -133.27 -0.159656 -60.443 -0.159512 69.5287 GPRESSURE: 2625000 110.658 127.544 -63.2625 61.594 -87.9067 -8.24165 -55.2557 0.453945 90.14 PRESSAVG: 2625000 -1.14699 24.5911 19.814 24.5911 -10.5887 0.433797 19.814 0.433783 13.1499 GPRESSAVG: 2625000 -1.1895 24.7066 19.8419 24.4443 -10.6803 -0.100778 19.7894 0.806147 13.304 TIMING: 2625000 CPU: 6837.23, 0.00259344/step Wall: 6837.23, 0.00259344/step, 5.31294 hours remaining, 210.808594 MB of memory in use. ENERGY: 2625000 582.9547 1776.9259 1766.6740 101.7969 -211824.0854 18108.9572 0.0000 0.0000 34676.4011 -154810.3757 300.7317 -189486.7768 -154710.6458 300.6988 0.7464 37.6303 560674.0811 0.4714 0.4781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2625000 PRESSURE: 2626000 -42.3079 38.5203 -33.2249 38.5192 -16.399 176.549 -33.2248 176.55 -331.362 GPRESSURE: 2626000 -30.3941 -21.257 -90.0502 19.1162 35.5759 153.894 17.9172 125 -309.918 PRESSAVG: 2626000 9.38569 -6.61193 46.9525 -6.61193 -25.8493 -3.91181 46.9525 -3.91179 1.49786 GPRESSAVG: 2626000 9.43794 -6.56792 46.662 -6.29625 -26.0649 -3.77361 46.6777 -3.59879 1.59912 TIMING: 2626000 CPU: 6839.8, 0.00256813/step Wall: 6839.8, 0.00256813/step, 5.26038 hours remaining, 210.808594 MB of memory in use. ENERGY: 2626000 656.4085 1789.0062 1743.1096 105.7027 -212188.6796 18170.7319 0.0000 0.0000 34731.6749 -154992.0459 301.2111 -189723.7207 -154906.1405 300.7544 -130.0230 -101.5787 562622.5735 -4.9886 -5.0093 PRESSURE: 2627000 -233.623 -3.54826 -213.241 -3.54793 -262.26 -85.2307 -213.241 -85.2307 -29.5499 GPRESSURE: 2627000 -125.708 -112.34 -160.818 -27.2372 -252.996 -43.6169 -220.803 -153.83 -37.9071 PRESSAVG: 2627000 1.71622 1.80263 13.9943 1.80263 -22.2176 0.805113 13.9942 0.805142 11.0666 GPRESSAVG: 2627000 1.67873 1.67219 13.9142 1.20858 -22.1515 0.866177 14.339 0.51025 11.1644 TIMING: 2627000 CPU: 6842.37, 0.00257457/step Wall: 6842.37, 0.00257457/step, 5.27286 hours remaining, 210.808594 MB of memory in use. ENERGY: 2627000 615.2908 1809.7373 1731.0393 89.3285 -211835.8857 18005.9211 0.0000 0.0000 34692.3791 -154892.1897 300.8703 -189584.5688 -154792.4074 300.5392 -175.1444 -138.8702 563162.4846 -3.1449 -3.1028 PRESSURE: 2628000 -9.3188 -46.8666 -19.1449 -46.8681 72.099 121.401 -19.1454 121.401 113.657 GPRESSURE: 2628000 83.7934 -123.841 -4.3533 59.287 91.3002 154.3 -25.0333 81.3953 101.165 PRESSAVG: 2628000 -1.98987 -18.2082 0.368701 -18.2082 -31.6558 32.0798 0.368699 32.0797 27.3413 GPRESSAVG: 2628000 -1.94586 -17.9816 0.534697 -17.9541 -31.5387 32.1723 0.186409 32.4571 27.2245 TIMING: 2628000 CPU: 6844.94, 0.00256633/step Wall: 6844.94, 0.00256633/step, 5.25527 hours remaining, 210.808594 MB of memory in use. ENERGY: 2628000 615.6370 1860.1250 1719.4492 91.5210 -212180.2809 18321.5802 0.0000 0.0000 34607.9470 -154964.0215 300.1381 -189571.9685 -154872.8225 300.9012 58.8125 92.0863 563029.7556 -2.1015 -2.0867 LDB: ============= START OF LOAD BALANCING ============== 6848.97 LDB: ============== END OF LOAD BALANCING =============== 6848.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6848.97 LDB: ============= START OF LOAD BALANCING ============== 6849.23 LDB: Largest compute 5795 load 0.023321 is 19.6% of average load 0.118998 LDB: Average compute 0.001337 is 1.1% of average load 0.118998 LDB: TIME 6849.23 LOAD: AVG 0.118998 MAX 0.164848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 6849.23 LOAD: AVG 0.118998 MAX 0.164848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 6849.23 LOAD: AVG 0.118998 MAX 0.164848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: ============== END OF LOAD BALANCING =============== 6849.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6849.24 PRESSURE: 2629000 151.795 -175.623 125.727 -175.623 23.1986 -6.52992 125.728 -6.52876 45.1376 GPRESSURE: 2629000 136.583 -124.996 41.3076 -209.079 112.341 46.6221 97.2005 20.8115 79.9685 PRESSAVG: 2629000 2.69657 13.8652 -8.38294 13.8652 -31.4582 21.3379 -8.38292 21.3379 31.7722 GPRESSAVG: 2629000 2.5672 14.4091 -8.34414 14.0694 -31.528 21.9202 -8.13289 21.0106 31.8757 TIMING: 2629000 CPU: 6847.52, 0.00258051/step Wall: 6847.52, 0.00258051/step, 5.2836 hours remaining, 211.058594 MB of memory in use. ENERGY: 2629000 610.3798 1762.6322 1760.2897 109.8367 -212526.8660 18310.4851 0.0000 0.0000 34544.6999 -155428.5426 299.5896 -189973.2424 -155339.8259 299.9769 73.3772 109.6308 560078.5004 1.0035 0.9716 PRESSURE: 2630000 -129.717 87.5314 51.0049 87.5302 54.3755 93.9243 51.0042 93.9254 -111.436 GPRESSURE: 2630000 -114.924 69.9807 77.1445 71.7328 99.0628 102.207 68.3271 10.6205 -83.9106 PRESSAVG: 2630000 39.2671 5.15979 23.027 5.15982 -12.2576 -3.56006 23.0269 -3.55997 0.0741414 GPRESSAVG: 2630000 39.3726 4.88535 22.9176 5.18665 -12.0563 -3.9294 23.0545 -3.36528 -0.0544951 TIMING: 2630000 CPU: 6850.09, 0.00257332/step Wall: 6850.09, 0.00257332/step, 5.26816 hours remaining, 211.257812 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: 2630000 618.9744 1836.1603 1774.3635 103.6570 -212802.7531 18269.9656 0.0000 0.0000 34675.4602 -155524.1720 300.7236 -190199.6322 -155428.2001 299.1376 -62.2592 -33.2574 560311.6622 9.0279 9.0873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2630000 WRITING COORDINATES TO DCD FILE MD.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 19.5962 -110.392 -61.753 -110.391 46.1243 67.1222 -61.7534 67.1221 75.8316 GPRESSURE: 2631000 137.136 -79.9059 -42.8309 -107.903 7.63422 75.8558 -26.641 -41.2673 94.0152 PRESSAVG: 2631000 11.0421 14.5078 -8.95288 14.5078 -2.71132 21.9466 -8.95286 21.9466 6.98582 GPRESSAVG: 2631000 10.9274 14.6623 -8.83601 14.3461 -2.64921 22.5845 -9.05369 21.8619 7.12019 TIMING: 2631000 CPU: 6852.69, 0.00259769/step Wall: 6852.69, 0.00259769/step, 5.31733 hours remaining, 211.382812 MB of memory in use. ENERGY: 2631000 600.8511 1828.2629 1711.9708 110.3424 -212310.3526 18265.8338 0.0000 0.0000 34502.1678 -155290.9238 299.2207 -189793.0916 -155191.8712 299.1842 47.1840 79.5951 560829.9078 5.1055 5.1328 PRESSURE: 2632000 177.721 -38.3043 -13.0307 -38.3056 -270.223 38.6802 -13.0311 38.6814 -263.169 GPRESSURE: 2632000 190.999 -72.8828 118.264 -49.5038 -220.084 123.87 -55.9918 -74.7145 -243.225 PRESSAVG: 2632000 12.7444 -33.2381 15.2456 -33.2381 -8.99922 32.0701 15.2456 32.0701 9.43956 GPRESSAVG: 2632000 12.6146 -33.6567 15.2721 -32.7479 -8.99576 31.6894 15.2836 32.4762 9.57262 TIMING: 2632000 CPU: 6855.26, 0.00257032/step Wall: 6855.26, 0.00257032/step, 5.26058 hours remaining, 211.382812 MB of memory in use. ENERGY: 2632000 614.2686 1826.0725 1760.6831 106.3171 -212237.9339 18187.9638 0.0000 0.0000 34596.4187 -155146.2101 300.0381 -189742.6288 -155056.7164 299.6717 -118.5568 -90.7699 563159.4027 4.3949 4.3971 LDB: ============= START OF LOAD BALANCING ============== 6859.29 LDB: ============== END OF LOAD BALANCING =============== 6859.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6859.3 LDB: ============= START OF LOAD BALANCING ============== 6859.55 LDB: Largest compute 5795 load 0.023492 is 19.7% of average load 0.119125 LDB: Average compute 0.001335 is 1.1% of average load 0.119125 LDB: TIME 6859.56 LOAD: AVG 0.119125 MAX 0.163596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 6859.56 LOAD: AVG 0.119125 MAX 0.163596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 6859.56 LOAD: AVG 0.119125 MAX 0.163596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: ============== END OF LOAD BALANCING =============== 6859.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6859.57 PRESSURE: 2633000 235.229 100.282 84.8642 100.282 -7.55089 55.2893 84.8639 55.2884 163.534 GPRESSURE: 2633000 255.801 167.55 101.641 105.421 18.7079 53.5982 -5.07829 53.819 214.507 PRESSAVG: 2633000 33.477 -21.6095 -1.71449 -21.6095 -5.71539 18.3964 -1.7145 18.3964 -13.9896 GPRESSAVG: 2633000 33.4541 -21.3505 -1.71252 -22.3071 -5.79666 18.0947 -1.42221 18.1687 -14.1063 TIMING: 2633000 CPU: 6857.84, 0.00257777/step Wall: 6857.84, 0.00257777/step, 5.27512 hours remaining, 212.289062 MB of memory in use. ENERGY: 2633000 617.3658 1810.2119 1738.5901 101.5779 -212444.9414 18323.3167 0.0000 0.0000 34445.1009 -155408.7781 298.7258 -189853.8790 -155316.1985 299.9033 130.4042 163.0054 558494.0757 4.5907 4.5171 PRESSURE: 2634000 -49.9841 40.2167 232.315 40.2164 100.49 -70.7647 232.316 -70.7633 -132.79 GPRESSURE: 2634000 -16.8514 16.8706 196.84 45.2809 136.003 -30.6194 271.777 -147.08 -103.733 PRESSAVG: 2634000 32.9228 -30.0562 -6.29026 -30.0562 13.9315 23.6765 -6.29024 23.6765 -37.1045 GPRESSAVG: 2634000 32.7205 -30.3507 -6.42027 -29.7355 13.8883 24.3992 -6.18303 23.2218 -36.9482 TIMING: 2634000 CPU: 6860.4, 0.00256109/step Wall: 6860.4, 0.00256109/step, 5.24028 hours remaining, 212.289062 MB of memory in use. ENERGY: 2634000 596.3791 1789.8188 1740.0942 102.0774 -212161.9221 18146.9715 0.0000 0.0000 34540.9737 -155245.6074 299.5572 -189786.5811 -155152.7878 299.4180 -27.4282 5.1397 562047.7609 3.2499 3.2202 WRITING COORDINATES TO DCD FILE MD.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: 2635000 19.8351 -36.6891 169.748 -36.6891 138.778 -69.2721 169.748 -69.2719 -171.418 GPRESSURE: 2635000 28.7614 -135.967 73.4779 -10.8182 197.222 -97.0394 251.704 6.20781 -143.23 PRESSAVG: 2635000 -0.765711 6.65023 -5.99877 6.6502 11.7656 -47.9101 -5.99878 -47.9101 -5.57488 GPRESSAVG: 2635000 -0.598804 6.61262 -5.73001 6.29375 11.6276 -48.1743 -6.05044 -47.7565 -5.79953 TIMING: 2635000 CPU: 6863.07, 0.00267579/step Wall: 6863.07, 0.00267579/step, 5.47421 hours remaining, 212.414062 MB of memory in use. ENERGY: 2635000 618.6463 1766.2775 1741.1244 108.7352 -212321.5809 18355.6935 0.0000 0.0000 34650.5092 -155080.5948 300.5072 -189731.1040 -154994.1069 299.8459 -4.2682 27.5845 562799.8032 1.8083 1.7431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2635000 PRESSURE: 2636000 -37.2064 176.321 -57.1258 176.322 91.867 -150.963 -57.125 -150.962 -18.5338 GPRESSURE: 2636000 42.7264 215.928 -101.547 164.085 95.9219 -130.015 -28.3555 -100 -7.87217 PRESSAVG: 2636000 -25.177 15.4685 -26.1985 15.4685 -11.0375 -22.9974 -26.1985 -22.9974 37.5875 GPRESSAVG: 2636000 -25.3698 15.3731 -26.5454 15.5413 -10.8654 -22.7549 -26.4621 -22.5083 37.608 TIMING: 2636000 CPU: 6865.65, 0.00257391/step Wall: 6865.65, 0.00257391/step, 5.26507 hours remaining, 212.414062 MB of memory in use. ENERGY: 2636000 597.4213 1751.1512 1728.2896 99.7891 -212496.8050 18399.8740 0.0000 0.0000 34494.5222 -155425.7575 299.1544 -189920.2797 -155325.2468 299.5031 12.0423 43.5920 562562.0055 0.4577 0.4576 LDB: ============= START OF LOAD BALANCING ============== 6869.69 LDB: ============== END OF LOAD BALANCING =============== 6869.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6869.69 LDB: ============= START OF LOAD BALANCING ============== 6869.94 LDB: Largest compute 5786 load 0.022632 is 19.0% of average load 0.119098 LDB: Average compute 0.001332 is 1.1% of average load 0.119098 LDB: TIME 6869.95 LOAD: AVG 0.119098 MAX 0.165625 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 6869.95 LOAD: AVG 0.119098 MAX 0.165625 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 6869.95 LOAD: AVG 0.119098 MAX 0.165625 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6869.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6869.95 PRESSURE: 2637000 -122.104 47.5337 -16.1598 47.5326 -80.8458 -29.0778 -16.1599 -29.0786 -2.31433 GPRESSURE: 2637000 -105.778 -20.744 -13.2901 101.166 -45.9437 -5.54971 -50.7264 -95.7993 45.8807 PRESSAVG: 2637000 -3.54515 -21.1657 -8.32258 -21.1657 9.70846 5.66998 -8.32259 5.67 -15.3137 GPRESSAVG: 2637000 -3.45749 -21.2015 -8.23846 -21.3482 9.68187 5.67192 -8.07337 5.64222 -15.2819 TIMING: 2637000 CPU: 6868.23, 0.002584/step Wall: 6868.23, 0.002584/step, 5.285 hours remaining, 211.515625 MB of memory in use. ENERGY: 2637000 608.2527 1751.5467 1722.0870 97.5403 -211845.6827 18112.2782 0.0000 0.0000 34350.2474 -155203.7305 297.9032 -189553.9779 -155104.8328 299.3897 -68.4213 -35.2803 562879.0379 -3.0501 -3.0192 PRESSURE: 2638000 80.197 34.2852 100.428 34.2855 -99.4234 -59.0477 100.427 -59.0462 14.0499 GPRESSURE: 2638000 80.8246 51.4738 153.336 51.3903 -55.3823 -34.1596 62.6332 -80.4063 53.9573 PRESSAVG: 2638000 -30.8727 16.4239 -6.55332 16.4239 5.26188 -22.3976 -6.55334 -22.3976 19.8319 GPRESSAVG: 2638000 -30.9989 16.0115 -6.61539 16.6117 5.19375 -22.1319 -6.08891 -22.6109 19.9003 TIMING: 2638000 CPU: 6870.8, 0.00257203/step Wall: 6870.8, 0.00257203/step, 5.2598 hours remaining, 211.718750 MB of memory in use. ENERGY: 2638000 628.2766 1741.0228 1765.1327 111.3881 -212312.1354 18464.4288 0.0000 0.0000 34402.7114 -155199.1750 298.3582 -189601.8864 -155110.1499 299.5630 -1.7255 26.4665 564688.8010 -1.9263 -1.9683 PRESSURE: 2639000 63.3663 5.31138 29.6971 5.31206 69.3784 -0.991032 29.6981 -0.991818 96.8041 GPRESSURE: 2639000 116.086 -3.18245 63.3189 40.9213 81.8411 34.1976 30.5196 38.4997 124.008 PRESSAVG: 2639000 17.1043 -20.5567 27.8404 -20.5567 -1.05499 -6.65377 27.8404 -6.65377 -6.49114 GPRESSAVG: 2639000 17.2084 -20.3946 28.5644 -20.5643 -1.31822 -6.93736 27.0697 -6.68995 -6.21761 TIMING: 2639000 CPU: 6873.38, 0.0025748/step Wall: 6873.38, 0.0025748/step, 5.26476 hours remaining, 211.718750 MB of memory in use. ENERGY: 2639000 602.9176 1771.1628 1744.8931 111.5134 -212245.3811 18403.6131 0.0000 0.0000 34213.9423 -155397.3387 296.7211 -189611.2810 -155303.2221 299.0589 76.5163 107.3119 561965.4621 3.1860 3.2242 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 2640000 205.316 154.727 -0.891275 154.727 -126.442 159.361 -0.891126 159.36 -115.562 GPRESSURE: 2640000 239.056 59.2297 35.3633 190.375 -90.7365 111.665 92.8999 217.815 -86.1183 PRESSAVG: 2640000 -17.091 30.9559 -1.48451 30.9559 -9.61225 16.3636 -1.48453 16.3636 18.9815 GPRESSAVG: 2640000 -17.2251 30.9303 -1.90923 30.9605 -9.56632 16.0187 -1.40224 16.6657 18.8893 TIMING: 2640000 CPU: 6877.51, 0.00413388/step Wall: 6877.51, 0.00413388/step, 8.45149 hours remaining, 211.843750 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: 2640000 627.5833 1813.1698 1752.0364 101.3813 -212637.3231 18451.5598 0.0000 0.0000 34545.6563 -155345.9362 299.5978 -189891.5925 -155251.9882 299.5185 -12.2293 20.7337 562090.3742 -2.5739 -2.6340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2640000 LDB: ============= START OF LOAD BALANCING ============== 6882.01 LDB: ============== END OF LOAD BALANCING =============== 6882.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6882.01 LDB: ============= START OF LOAD BALANCING ============== 6882.27 LDB: Largest compute 5795 load 0.022257 is 18.7% of average load 0.119174 LDB: Average compute 0.001332 is 1.1% of average load 0.119174 LDB: TIME 6882.27 LOAD: AVG 0.119174 MAX 0.165378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 6882.27 LOAD: AVG 0.119174 MAX 0.165378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 6882.27 LOAD: AVG 0.119174 MAX 0.165378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6882.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6882.28 PRESSURE: 2641000 -137.934 89.7185 -7.55725 89.7184 67.6446 -16.4023 -7.55746 -16.403 210.517 GPRESSURE: 2641000 -131.628 46.059 -30.1962 95.1754 116.481 -26.4621 35.2112 54.6515 248.345 PRESSAVG: 2641000 -25.1346 14.1369 -35.6108 14.1369 23.0567 -13.8066 -35.6108 -13.8066 24.3446 GPRESSAVG: 2641000 -25.1444 14.6174 -35.8611 13.638 23.1554 -13.8603 -34.9378 -14.0354 24.511 TIMING: 2641000 CPU: 6880.56, 0.0030504/step Wall: 6880.56, 0.0030504/step, 6.23552 hours remaining, 211.640625 MB of memory in use. ENERGY: 2641000 581.0197 1800.2449 1743.7889 104.1381 -211936.1748 18189.6624 0.0000 0.0000 34355.6790 -155161.6418 297.9503 -189517.3209 -155067.7648 299.5167 46.7425 77.7326 562037.2035 7.4223 7.5074 PRESSURE: 2642000 208.623 -45.0234 95.8686 -45.0242 -46.3422 -56.9806 95.8681 -56.9817 -152.205 GPRESSURE: 2642000 168.696 22.4794 96.719 -132.175 20.473 -48.9309 9.52541 -65.7622 -74.4087 PRESSAVG: 2642000 -41.3556 34.9189 -6.05862 34.9189 37.9622 -26.4744 -6.05863 -26.4744 6.04871 GPRESSAVG: 2642000 -41.5095 34.5531 -5.06808 35.4756 37.8347 -25.8261 -6.48676 -26.6085 6.17209 TIMING: 2642000 CPU: 6883.13, 0.00256893/step Wall: 6883.13, 0.00256893/step, 5.25061 hours remaining, 211.640625 MB of memory in use. ENERGY: 2642000 586.4081 1860.1704 1749.2157 93.4701 -212152.1692 18270.5662 0.0000 0.0000 34417.6223 -155174.7163 298.4875 -189592.3386 -155083.7913 299.8228 3.3584 38.2534 560994.3942 0.8851 0.8324 PRESSURE: 2643000 -13.1935 72.838 50.3519 72.8387 -215.858 -24.271 50.354 -24.2724 -243.022 GPRESSURE: 2643000 13.3907 69.2271 131.863 94.7301 -196.174 -67.4151 62.8779 -16.1351 -193.346 PRESSAVG: 2643000 -3.85807 7.59926 8.45068 7.59933 34.9532 -3.43343 8.45064 -3.43342 -26.0616 GPRESSAVG: 2643000 -3.97465 7.81801 7.70174 7.62862 34.9176 -3.72791 8.36107 -2.977 -26.1596 TIMING: 2643000 CPU: 6885.7, 0.00256959/step Wall: 6885.7, 0.00256959/step, 5.25125 hours remaining, 211.640625 MB of memory in use. ENERGY: 2643000 589.9219 1811.4577 1763.9146 108.6692 -212162.8561 18162.0468 0.0000 0.0000 34639.6692 -155087.1767 300.4132 -189726.8459 -154994.9052 300.1879 -157.3578 -125.3764 563003.9767 1.6778 1.5945 PRESSURE: 2644000 -74.9509 -69.9603 -3.92336 -69.9597 -444.092 173.417 -3.92408 173.417 -148.576 GPRESSURE: 2644000 -124.259 -73.9825 -55.311 -70.4237 -301.297 242.714 40.6199 92.2517 -143.362 PRESSAVG: 2644000 -9.83275 11.5581 -30.5307 11.5581 -11.1992 -29.976 -30.5307 -29.976 14.3869 GPRESSAVG: 2644000 -9.86798 11.3268 -30.6001 11.8068 -11.3778 -30.2005 -30.1777 -30.4338 14.0785 TIMING: 2644000 CPU: 6888.28, 0.0025763/step Wall: 6888.28, 0.0025763/step, 5.26423 hours remaining, 211.640625 MB of memory in use. ENERGY: 2644000 609.6379 1790.4222 1767.4048 90.6239 -212241.5984 18149.7728 0.0000 0.0000 34604.4473 -155229.2896 300.1077 -189833.7369 -155132.4248 300.2046 -222.5395 -189.6395 562766.8023 -2.2150 -2.3891 LDB: ============= START OF LOAD BALANCING ============== 6892.32 LDB: ============== END OF LOAD BALANCING =============== 6892.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6892.32 LDB: ============= START OF LOAD BALANCING ============== 6892.58 LDB: Largest compute 5795 load 0.022456 is 18.9% of average load 0.119115 LDB: Average compute 0.001339 is 1.1% of average load 0.119115 LDB: TIME 6892.58 LOAD: AVG 0.119115 MAX 0.163666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.082 MB LDB: TIME 6892.58 LOAD: AVG 0.119115 MAX 0.163666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.152 MB LDB: TIME 6892.58 LOAD: AVG 0.119115 MAX 0.163666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6892.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6892.59 PRESSURE: 2645000 77.1966 49.786 -121.282 49.7867 104.263 6.1833 -121.283 6.18251 218.287 GPRESSURE: 2645000 90.534 6.70245 -22.0242 23.9905 134.357 74.4029 -189.091 2.14242 271.707 PRESSAVG: 2645000 -13.967 -4.08012 12.4896 -4.08015 -25.9623 28.295 12.4896 28.295 28.9319 GPRESSAVG: 2645000 -13.6912 -3.67423 12.5009 -4.43335 -25.8177 28.3943 12.1693 29.0367 28.8571 TIMING: 2645000 CPU: 6890.86, 0.00258642/step Wall: 6890.86, 0.00258642/step, 5.2842 hours remaining, 210.531250 MB of memory in use. ENERGY: 2645000 599.7428 1800.6641 1741.4484 101.0254 -212626.3690 18467.7248 0.0000 0.0000 34387.0864 -155528.6771 298.2226 -189915.7635 -155439.7677 299.0346 133.2486 165.5326 559538.8495 -3.6658 -3.5506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2645000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2645000 WRITING COORDINATES TO RESTART FILE AT STEP 2645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2646000 -276.311 73.3022 -104.402 73.302 149.706 -84.2789 -104.402 -84.2789 -208.16 GPRESSURE: 2646000 -268.964 52.9418 -74.7421 85.4984 184.517 -94.5383 -134.193 -54.3061 -156.947 PRESSAVG: 2646000 10.5815 15.6975 1.43934 15.6975 -11.7648 -17.4949 1.43929 -17.495 2.07055 GPRESSAVG: 2646000 10.3209 15.9081 1.23227 15.2974 -11.9751 -17.288 1.39441 -17.9734 2.37331 TIMING: 2646000 CPU: 6893.45, 0.00259064/step Wall: 6893.45, 0.00259064/step, 5.2921 hours remaining, 210.656250 MB of memory in use. ENERGY: 2646000 614.5539 1765.3662 1743.8377 88.3321 -212219.0275 17971.0781 0.0000 0.0000 34450.7410 -155585.1186 298.7747 -190035.8595 -155489.7346 298.6359 -111.5884 -80.4649 561090.4781 0.2957 0.2397 PRESSURE: 2647000 -73.9898 40.3769 -187.747 40.3771 -5.16277 -123.367 -187.747 -123.366 -159.748 GPRESSURE: 2647000 -59.3151 76.169 -140.287 28.0602 9.47972 -135.086 -220.545 -51.5249 -83.1428 PRESSAVG: 2647000 -30.7681 13.6813 -1.67969 13.6813 24.7881 10.1053 -1.67969 10.1053 7.80539 GPRESSAVG: 2647000 -30.7913 13.5315 -1.78675 14.4853 25.0154 10.0984 -2.06685 10.272 7.65278 TIMING: 2647000 CPU: 6896.03, 0.00257338/step Wall: 6896.03, 0.00257338/step, 5.25612 hours remaining, 210.656250 MB of memory in use. ENERGY: 2647000 609.8726 1760.5865 1733.6817 102.3258 -212368.8495 18264.1986 0.0000 0.0000 34600.9500 -155297.2342 300.0774 -189898.1842 -155210.9340 298.7810 -79.6334 -44.3261 561997.3273 0.6085 0.6256 PRESSURE: 2648000 -57.8233 74.0366 -54.5698 74.0363 162.736 -179.951 -54.5701 -179.952 -142.654 GPRESSURE: 2648000 -80.1471 82.6569 -109.803 66.3566 224.871 -153.341 -76.126 -183.432 -80.4854 PRESSAVG: 2648000 15.3529 21.6497 9.66074 21.6497 -35.1407 -15.0911 9.66073 -15.0911 14.5937 GPRESSAVG: 2648000 15.5532 21.7259 9.53512 21.268 -35.1706 -15.3267 9.77531 -14.929 14.2774 TIMING: 2648000 CPU: 6898.6, 0.00256979/step Wall: 6898.6, 0.00256979/step, 5.24809 hours remaining, 210.656250 MB of memory in use. ENERGY: 2648000 600.4939 1761.5802 1749.9346 104.4826 -212027.5047 18156.6118 0.0000 0.0000 34453.8373 -155200.5642 298.8015 -189654.4015 -155106.2701 299.7283 -12.5806 21.4129 563664.5147 -1.7314 -1.7800 LDB: ============= START OF LOAD BALANCING ============== 6902.64 LDB: ============== END OF LOAD BALANCING =============== 6902.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6902.64 LDB: ============= START OF LOAD BALANCING ============== 6902.9 LDB: Largest compute 5786 load 0.023175 is 19.5% of average load 0.119105 LDB: Average compute 0.001341 is 1.1% of average load 0.119105 LDB: TIME 6902.9 LOAD: AVG 0.119105 MAX 0.163516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.754 MB LDB: TIME 6902.9 LOAD: AVG 0.119105 MAX 0.163516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.953 MB LDB: TIME 6902.9 LOAD: AVG 0.119105 MAX 0.163516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.953 MB LDB: ============== END OF LOAD BALANCING =============== 6902.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6902.91 PRESSURE: 2649000 -47.5426 17.9437 27.2524 17.9439 -105.638 75.4116 27.2537 75.411 -43.9193 GPRESSURE: 2649000 4.36467 -0.416334 65.626 -1.01619 -76.8212 111.64 -21.7237 140.913 -23.8751 PRESSAVG: 2649000 -0.791537 21.8222 12.7839 21.8223 30.5417 14.3688 12.784 14.3688 -14.01 GPRESSAVG: 2649000 -1.07188 21.5017 12.5388 22.1812 30.4409 14.6606 13.0599 14.4799 -13.754 TIMING: 2649000 CPU: 6901.19, 0.00258817/step Wall: 6901.19, 0.00258817/step, 5.2849 hours remaining, 211.699219 MB of memory in use. ENERGY: 2649000 590.3872 1718.5205 1743.9286 110.0938 -212383.2135 18343.9780 0.0000 0.0000 34696.9052 -155179.4002 300.9096 -189876.3053 -155082.0983 299.7711 -65.6999 -32.1105 561947.0673 5.2467 5.2050 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2650000 WRITING COORDINATES TO RESTART FILE AT STEP 2650000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2650000 121.558 -162.526 -18.384 -162.526 36.9871 -36.0413 -18.3839 -36.0418 220.366 GPRESSURE: 2650000 140.5 -183.916 -24.9014 -165.532 107.923 -73.3876 -70.1382 -71.0695 209.454 PRESSAVG: 2650000 -9.67639 8.36471 -11.4032 8.36476 6.81524 -16.0707 -11.4032 -16.0707 4.65039 GPRESSAVG: 2650000 -9.54339 8.53843 -11.1917 8.37289 6.96142 -15.8996 -11.8783 -16.3596 4.63211 TIMING: 2650000 CPU: 6903.82, 0.00263829/step Wall: 6903.82, 0.00263828/step, 5.3865 hours remaining, 212.027344 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: 2650000 610.6094 1815.1747 1745.0416 98.6941 -212669.8785 18566.7284 0.0000 0.0000 34674.0510 -155159.5793 300.7114 -189833.6303 -155066.4020 300.5352 126.3036 152.6253 560418.4833 0.5964 0.6834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2650000 WRITING VELOCITIES TO RESTART FILE AT STEP 2650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2651000 207.864 41.4139 -62.1303 41.4125 152.101 16.6755 -62.13 16.6739 -264.514 GPRESSURE: 2651000 208.795 41.3657 -85.7065 56.9215 203.74 -3.68104 -37.4154 62.8094 -228.53 PRESSAVG: 2651000 8.73495 18.55 11.3976 18.55 -3.11132 -13.1698 11.3977 -13.1698 14.3676 GPRESSAVG: 2651000 8.65534 18.6577 11.1313 18.6646 -3.28807 -13.2604 11.2472 -13.42 14.3406 TIMING: 2651000 CPU: 6906.4, 0.00257802/step Wall: 6906.4, 0.00257802/step, 5.26275 hours remaining, 212.027344 MB of memory in use. ENERGY: 2651000 590.9335 1759.5612 1754.7972 101.7420 -212217.2048 18091.5392 0.0000 0.0000 34458.1934 -155460.4384 298.8393 -189918.6317 -155364.6600 299.5173 31.8172 61.3349 559312.1078 6.6638 6.5693 PRESSURE: 2652000 322.919 -16.7866 175.7 -16.7859 -56.6566 63.4404 175.7 63.4416 -115.157 GPRESSURE: 2652000 352.028 -75.9251 202.325 -53.6481 -24.4148 -4.05426 214.748 126.411 -74.4471 PRESSAVG: 2652000 35.3419 0.634335 -12.8905 0.634318 10.8523 -12.5567 -12.8905 -12.5567 -14.5331 GPRESSAVG: 2652000 35.1884 0.64262 -13.0132 0.488956 10.8708 -12.6197 -12.63 -11.9863 -14.3476 TIMING: 2652000 CPU: 6908.97, 0.00257051/step Wall: 6908.97, 0.00257051/step, 5.2467 hours remaining, 212.027344 MB of memory in use. ENERGY: 2652000 592.1293 1769.4799 1759.4200 112.6577 -212635.9248 18374.6305 0.0000 0.0000 34583.0758 -155444.5316 299.9224 -190027.6074 -155353.3910 298.6877 50.3685 84.3888 560862.8288 10.5537 10.5705 LDB: ============= START OF LOAD BALANCING ============== 6913.01 LDB: ============== END OF LOAD BALANCING =============== 6913.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6913.01 LDB: ============= START OF LOAD BALANCING ============== 6913.27 LDB: Largest compute 5797 load 0.022063 is 18.5% of average load 0.119125 LDB: Average compute 0.001330 is 1.1% of average load 0.119125 LDB: TIME 6913.27 LOAD: AVG 0.119125 MAX 0.163124 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.73 MB LDB: TIME 6913.27 LOAD: AVG 0.119125 MAX 0.163124 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.73 MB LDB: TIME 6913.27 LOAD: AVG 0.119125 MAX 0.163124 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.73 MB LDB: ============== END OF LOAD BALANCING =============== 6913.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6913.28 PRESSURE: 2653000 -278.656 60.8056 4.5357 60.8048 -86.7497 -4.0122 4.53531 -4.01291 87.1831 GPRESSURE: 2653000 -265.699 102.21 38.4165 126.53 -68.2596 -0.073379 -2.66873 -75.3565 149.953 PRESSAVG: 2653000 6.85372 -9.9767 0.682178 -9.97673 3.57293 -14.5524 0.682152 -14.5524 -10.1212 GPRESSAVG: 2653000 7.21053 -10.2354 1.17434 -9.56849 3.34108 -14.46 0.0561979 -14.7519 -10.1478 TIMING: 2653000 CPU: 6911.55, 0.00257687/step Wall: 6911.55, 0.00257687/step, 5.25897 hours remaining, 210.546875 MB of memory in use. ENERGY: 2653000 614.3685 1809.5208 1737.2967 92.0581 -212574.3910 18210.7833 0.0000 0.0000 34490.8233 -155619.5403 299.1223 -190110.3636 -155524.9430 299.1850 -92.7407 -61.3351 562639.2666 0.1018 0.1346 PRESSURE: 2654000 -459.217 -54.9928 15.4469 -54.9924 16.1182 92.1034 15.4461 92.1037 -172.556 GPRESSURE: 2654000 -455.866 -60.8076 43.5269 -46.144 -3.48769 127.951 12.535 13.9943 -67.1024 PRESSAVG: 2654000 11.1117 -7.58374 25.2285 -7.58373 -0.168249 29.8515 25.2285 29.8515 -18.4041 GPRESSAVG: 2654000 10.7686 -7.91545 25.1771 -7.43403 -0.0997695 29.7159 25.1921 29.6605 -18.1419 TIMING: 2654000 CPU: 6914.11, 0.00256485/step Wall: 6914.11, 0.00256485/step, 5.23373 hours remaining, 210.546875 MB of memory in use. ENERGY: 2654000 616.6881 1817.1335 1741.2974 101.2422 -212154.7161 17843.9113 0.0000 0.0000 34304.8359 -155729.6077 297.5093 -190034.4436 -155636.0611 298.3018 -205.2184 -175.4852 561721.9254 -2.4869 -2.4910 PRESSURE: 2655000 -65.1702 3.29812 -153.165 3.29843 29.8125 -71.1032 -153.165 -71.1027 109.927 GPRESSURE: 2655000 -30.0809 62.0965 -89.0031 -52.211 3.54925 -154.408 -170.486 -45.6432 190.784 PRESSAVG: 2655000 6.61508 15.4247 6.43253 15.4246 -23.3734 -21.6758 6.43252 -21.6758 23.6431 GPRESSAVG: 2655000 6.77978 15.8522 6.23106 15.1446 -23.3688 -21.9026 6.92291 -21.5758 23.4196 TIMING: 2655000 CPU: 6916.68, 0.00256182/step Wall: 6916.68, 0.00256182/step, 5.22682 hours remaining, 210.546875 MB of memory in use. ENERGY: 2655000 572.4707 1776.0050 1743.7665 108.6619 -212391.3670 18201.3254 0.0000 0.0000 34532.6611 -155456.4765 299.4851 -189989.1376 -155361.5203 298.6948 24.8564 54.7507 560931.9270 2.2949 2.2768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2655000 WRITING COORDINATES TO DCD FILE MD.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 -339.583 -100.468 -22.0171 -100.469 -155.385 14.9631 -22.0168 14.963 -42.4336 GPRESSURE: 2656000 -260.875 -135.157 -17.4709 -140.455 -162.548 63.6444 -14.8973 0.88408 -20.5395 PRESSAVG: 2656000 11.5484 13.3616 -3.04298 13.3616 -36.2636 -6.88646 -3.04298 -6.88648 45.5721 GPRESSAVG: 2656000 11.4708 13.2298 -2.71136 13.1048 -36.2808 -6.89822 -3.75399 -6.78596 45.7541 TIMING: 2656000 CPU: 6919.27, 0.00258996/step Wall: 6919.27, 0.00258996/step, 5.28352 hours remaining, 210.546875 MB of memory in use. ENERGY: 2656000 586.1245 1775.7493 1748.8699 101.4858 -212028.9975 18117.0362 0.0000 0.0000 34317.2479 -155382.4840 297.6170 -189699.7319 -155292.4602 298.9489 -179.1340 -147.9875 562745.8844 6.9523 6.9814 LDB: ============= START OF LOAD BALANCING ============== 6923.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6923.3 LDB: =============== DONE WITH MIGRATION ================ 6923.31 LDB: ============= START OF LOAD BALANCING ============== 6923.56 LDB: Largest compute 5795 load 0.022875 is 19.2% of average load 0.119181 LDB: Average compute 0.001331 is 1.1% of average load 0.119181 LDB: TIME 6923.57 LOAD: AVG 0.119181 MAX 0.165337 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.086 MB LDB: TIME 6923.57 LOAD: AVG 0.119181 MAX 0.165337 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.086 MB LDB: TIME 6923.57 LOAD: AVG 0.119181 MAX 0.165337 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.086 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6923.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6923.57 PRESSURE: 2657000 -130.772 132.252 106.096 132.251 -217.132 17.5013 106.097 17.5003 -111.693 GPRESSURE: 2657000 -127.953 92.949 91.5877 137.518 -166.107 108.78 19.1177 44.8757 -65.1675 PRESSAVG: 2657000 27.1298 -0.887343 -24.0613 -0.887349 -15.2699 32.2531 -24.0614 32.2531 -7.59313 GPRESSAVG: 2657000 27.343 -1.37874 -24.4484 -0.229046 -15.1794 32.7202 -23.6492 31.9349 -7.78941 TIMING: 2657000 CPU: 6921.85, 0.00258278/step Wall: 6921.85, 0.00258278/step, 5.26815 hours remaining, 211.250000 MB of memory in use. ENERGY: 2657000 617.5716 1819.2655 1731.7656 101.5176 -212157.2923 17954.4584 0.0000 0.0000 34617.4623 -155315.2511 300.2206 -189932.7134 -155220.4201 299.1458 -153.1990 -119.7426 561120.8825 1.4222 1.4581 PRESSURE: 2658000 161.861 78.0628 102.912 78.0633 -108.609 -28.4667 102.912 -28.4673 22.634 GPRESSURE: 2658000 194.806 36.3051 53.3394 82.3918 -51.1936 -124.568 145.927 -20.0531 28.7546 PRESSAVG: 2658000 28.9144 21.5618 37.2766 21.5618 -23.0195 9.95624 37.2766 9.9563 -21.9122 GPRESSAVG: 2658000 28.9316 22.0594 37.7814 20.9905 -23.2071 9.91506 37.3928 10.4616 -22.0939 TIMING: 2658000 CPU: 6924.42, 0.00257389/step Wall: 6924.42, 0.00257389/step, 5.24931 hours remaining, 211.250000 MB of memory in use. ENERGY: 2658000 622.5970 1794.0013 1738.8922 103.5608 -212491.1875 18229.1863 0.0000 0.0000 34567.8628 -155435.0871 299.7904 -190002.9499 -155344.0410 299.3256 25.2955 57.4556 560045.2142 -5.3391 -5.4565 PRESSURE: 2659000 178.915 -74.0202 159.16 -74.02 -34.5148 -25.7917 159.159 -25.792 111.056 GPRESSURE: 2659000 197.59 -87.8675 70.3976 -94.9169 -10.9191 3.3125 132.681 -115.326 155.092 PRESSAVG: 2659000 -27.3055 -7.73592 -6.79817 -7.7359 -8.36083 -18.7615 -6.79816 -18.7615 39.1213 GPRESSAVG: 2659000 -27.8772 -7.84743 -7.09186 -7.72747 -8.10099 -18.8486 -6.82215 -18.8245 39.3335 TIMING: 2659000 CPU: 6927.01, 0.00258415/step Wall: 6927.01, 0.00258415/step, 5.26951 hours remaining, 211.250000 MB of memory in use. ENERGY: 2659000 606.7944 1740.4624 1734.6586 95.1062 -212512.3662 18273.3109 0.0000 0.0000 34562.2362 -155499.7975 299.7416 -190062.0337 -155406.8732 298.9209 85.1520 113.9210 560755.3652 1.1516 1.1184 PRESSURE: 2660000 124.75 44.4714 -88.3398 44.4716 195.047 -114.505 -88.3405 -114.504 -6.17908 GPRESSURE: 2660000 167.092 47.5962 -145.046 -10.7222 219.344 -172.132 -59.6988 13.0002 22.4745 PRESSAVG: 2660000 -11.1054 -4.47283 -4.94959 -4.47283 15.4209 -23.2704 -4.9496 -23.2704 0.198808 GPRESSAVG: 2660000 -10.8572 -4.66474 -4.98933 -4.30324 15.5592 -23.3246 -4.93852 -23.5171 0.105615 TIMING: 2660000 CPU: 6929.58, 0.00257486/step Wall: 6929.58, 0.00257486/step, 5.24986 hours remaining, 211.250000 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: 2660000 619.0968 1826.8789 1718.2267 115.6769 -212547.9183 18338.6480 0.0000 0.0000 34493.8355 -155435.5556 299.1484 -189929.3911 -155342.7414 298.6075 104.5396 136.3035 559953.5242 1.5048 1.6026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2660000 WRITING COORDINATES TO DCD FILE MD.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 ============== 6933.72 LDB: ============== END OF LOAD BALANCING =============== 6933.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6933.72 LDB: ============= START OF LOAD BALANCING ============== 6933.98 LDB: Largest compute 5795 load 0.024223 is 20.3% of average load 0.119145 LDB: Average compute 0.001334 is 1.1% of average load 0.119145 LDB: TIME 6933.98 LOAD: AVG 0.119145 MAX 0.161867 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.188 MB LDB: TIME 6933.98 LOAD: AVG 0.119145 MAX 0.161867 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.188 MB LDB: TIME 6933.98 LOAD: AVG 0.119145 MAX 0.161867 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.188 MB LDB: ============== END OF LOAD BALANCING =============== 6933.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6933.99 PRESSURE: 2661000 67.3131 -1.88807 -177.654 -1.88815 -5.54061 -4.98408 -177.653 -4.9837 -38.0529 GPRESSURE: 2661000 108.535 -83.3005 -215.465 28.5493 19.9311 -65.93 -114.515 98.5514 -6.90158 PRESSAVG: 2661000 33.9756 2.61967 -4.31688 2.61966 -40.3782 -1.1657 -4.31685 -1.16575 -7.89095 GPRESSAVG: 2661000 34.2092 2.57446 -4.70331 2.5936 -40.727 -1.49488 -4.33701 -0.901969 -7.88639 TIMING: 2661000 CPU: 6932.26, 0.00268128/step Wall: 6932.26, 0.00268128/step, 5.46608 hours remaining, 211.960938 MB of memory in use. ENERGY: 2661000 568.5338 1797.5612 1721.8366 98.9236 -212299.6894 18125.4516 0.0000 0.0000 34319.5033 -155667.8794 297.6365 -189987.3827 -155577.1207 299.1500 7.9065 40.5214 560109.6242 -4.7645 -4.8014 PRESSURE: 2662000 -127.327 119.585 33.6176 119.584 109.259 147.958 33.6176 147.957 90.1677 GPRESSURE: 2662000 -120.987 26.1057 3.26535 78.67 156.439 107.704 -39.3271 137.22 137.429 PRESSAVG: 2662000 -12.4136 -12.1397 25.1943 -12.1397 19.7109 -26.0788 25.1942 -26.0788 7.66097 GPRESSAVG: 2662000 -12.7365 -11.8555 25.3921 -12.3297 20.0876 -25.9952 25.4547 -25.9664 7.54949 TIMING: 2662000 CPU: 6934.83, 0.00256286/step Wall: 6934.83, 0.00256286/step, 5.22397 hours remaining, 212.164062 MB of memory in use. ENERGY: 2662000 630.1029 1810.9316 1736.6715 84.1509 -212317.5472 18313.1357 0.0000 0.0000 34377.0922 -155365.4624 298.1360 -189742.5546 -155276.8651 298.7388 24.0331 57.6269 562100.9354 4.9861 4.9668 PRESSURE: 2663000 -102.386 -84.2902 2.2324 -84.2896 -236.748 -180.206 2.23226 -180.205 -23.3527 GPRESSURE: 2663000 -84.2893 -29.9122 2.22565 -96.7198 -220.296 -77.0765 99.1922 -239.025 32.8296 PRESSAVG: 2663000 21.455 0.127102 34.1771 0.127115 -16.9086 -9.23301 34.1771 -9.23297 -2.9191 GPRESSAVG: 2663000 21.5013 0.24532 34.2466 0.158789 -16.872 -8.94343 34.1048 -9.52131 -2.91639 TIMING: 2663000 CPU: 6937.39, 0.00256569/step Wall: 6937.39, 0.00256569/step, 5.22902 hours remaining, 212.164062 MB of memory in use. ENERGY: 2663000 639.3403 1775.4359 1767.1497 93.3389 -212413.7356 18231.4827 0.0000 0.0000 34711.0345 -155195.9537 301.0321 -189906.9882 -155096.3541 300.1643 -120.8290 -90.5854 561250.2956 0.5425 0.5710 PRESSURE: 2664000 -87.2129 -138.125 -43.8482 -138.125 -101.521 14.2978 -43.8487 14.2981 30.3207 GPRESSURE: 2664000 -1.69646 -137.227 -122.651 -157.129 -79.7247 54.8729 -5.63875 33.8156 32.4181 PRESSAVG: 2664000 8.82402 -22.4403 -7.7489 -22.4403 -23.1348 -30.4495 -7.7489 -30.4495 25.3579 GPRESSAVG: 2664000 8.71399 -22.3554 -7.62833 -22.3657 -23.0886 -30.608 -8.00936 -30.0453 25.4255 TIMING: 2664000 CPU: 6939.96, 0.00256583/step Wall: 6939.96, 0.00256583/step, 5.22858 hours remaining, 212.164062 MB of memory in use. ENERGY: 2664000 605.1042 1742.5438 1745.1701 99.9970 -212878.0681 18466.5009 0.0000 0.0000 34687.2548 -155531.4975 300.8259 -190218.7523 -155435.6721 299.2551 -52.8043 -16.3343 562796.4916 3.6824 3.6836 LDB: ============= START OF LOAD BALANCING ============== 6944 LDB: ============== END OF LOAD BALANCING =============== 6944 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6944 LDB: ============= START OF LOAD BALANCING ============== 6944.25 LDB: Largest compute 5795 load 0.023269 is 19.5% of average load 0.119086 LDB: Average compute 0.001338 is 1.1% of average load 0.119086 LDB: TIME 6944.26 LOAD: AVG 0.119086 MAX 0.162681 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 6944.26 LOAD: AVG 0.119086 MAX 0.162681 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 6944.26 LOAD: AVG 0.119086 MAX 0.162681 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: ============== END OF LOAD BALANCING =============== 6944.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6944.26 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2665000 WRITING COORDINATES TO RESTART FILE AT STEP 2665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2665000 58.5914 10.8566 -57.038 10.8558 -149.288 -53.8925 -57.0379 -53.8925 -18.028 GPRESSURE: 2665000 111.642 -0.110469 -74.6182 93.092 -101.967 -106.08 -56.2272 13.7702 -19.1544 PRESSAVG: 2665000 -15.1827 -7.68041 -3.98844 -7.68037 1.41418 4.99483 -3.98839 4.99483 13.8284 GPRESSAVG: 2665000 -15.2068 -7.69299 -4.11146 -7.75342 1.33505 5.28209 -3.80959 4.80012 13.7566 TIMING: 2665000 CPU: 6942.63, 0.00267489/step Wall: 6942.63, 0.00267489/step, 5.45009 hours remaining, 213.320312 MB of memory in use. ENERGY: 2665000 622.8132 1755.8831 1752.7290 99.2990 -212485.0356 18303.6345 0.0000 0.0000 34478.6188 -155472.0578 299.0165 -189950.6767 -155372.4256 298.3650 -36.2414 -3.1597 561186.5358 0.0199 -0.0384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2665000 PRESSURE: 2666000 -155.094 53.9361 -35.3065 53.9375 31.4144 244.633 -35.3064 244.633 82.8172 GPRESSURE: 2666000 -86.5895 49.2024 -28.8794 98.6018 72.8701 152.061 -30.0889 250.734 72.8985 PRESSAVG: 2666000 -11.3653 -18.5458 -13.1502 -18.5458 -16.8554 -10.1536 -13.1502 -10.1535 40.8986 GPRESSAVG: 2666000 -11.074 -18.3442 -12.7879 -18.7505 -16.8584 -10.289 -13.6078 -10.0749 40.7133 TIMING: 2666000 CPU: 6945.2, 0.00256795/step Wall: 6945.2, 0.00256795/step, 5.23148 hours remaining, 213.320312 MB of memory in use. ENERGY: 2666000 617.8392 1775.5040 1738.2446 95.0271 -212588.1163 18253.3911 0.0000 0.0000 34593.0805 -155515.0297 300.0091 -190108.1103 -155415.6161 298.7860 -13.6208 19.7263 560111.6312 4.2260 4.2603 PRESSURE: 2667000 -4.67482 10.4099 129.856 10.4109 16.2939 -19.0172 129.855 -19.0174 64.0422 GPRESSURE: 2667000 12.81 7.75199 188.483 44.0276 81.5428 -90.3058 35.3926 -63.8784 62.5354 PRESSAVG: 2667000 -7.24603 -7.9349 -13.5329 -7.93488 -11.7718 -5.18016 -13.5329 -5.18019 36.5195 GPRESSAVG: 2667000 -7.17682 -8.04387 -13.3846 -7.85287 -11.4111 -4.94198 -13.3627 -5.34025 36.2484 TIMING: 2667000 CPU: 6947.77, 0.00257296/step Wall: 6947.77, 0.00257296/step, 5.24098 hours remaining, 213.320312 MB of memory in use. ENERGY: 2667000 609.1409 1798.7404 1746.7390 98.2927 -212333.1232 18215.9505 0.0000 0.0000 34239.0871 -155625.1726 296.9391 -189864.2597 -155537.4637 299.0717 25.2204 52.2961 561100.6843 5.8339 5.8868 PRESSURE: 2668000 -93.4104 -57.335 -189.977 -57.3353 -96.3034 -7.29003 -189.977 -7.28975 -45.0726 GPRESSURE: 2668000 -60.2699 -8.82837 -206.319 -84.2097 -100.766 31.1297 -87.9069 -12.1089 23.7247 PRESSAVG: 2668000 -6.54371 -31.257 14.3625 -31.257 1.66111 -11.6736 14.3625 -11.6736 20.3744 GPRESSAVG: 2668000 -6.48091 -31.0316 13.8794 -31.6013 1.67438 -11.5088 14.5839 -11.688 20.3532 TIMING: 2668000 CPU: 6950.35, 0.0025751/step Wall: 6950.35, 0.0025751/step, 5.24462 hours remaining, 213.320312 MB of memory in use. ENERGY: 2668000 581.8598 1762.7117 1750.2658 101.7655 -212185.4830 18202.1242 0.0000 0.0000 34295.6527 -155491.1035 297.4297 -189786.7561 -155384.4406 298.3624 -78.2622 -45.7706 561054.6257 5.1639 5.1822 LDB: ============= START OF LOAD BALANCING ============== 6954.38 LDB: ============== END OF LOAD BALANCING =============== 6954.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6954.39 LDB: ============= START OF LOAD BALANCING ============== 6954.64 LDB: Largest compute 5795 load 0.023427 is 19.7% of average load 0.119075 LDB: Average compute 0.001334 is 1.1% of average load 0.119075 LDB: TIME 6954.65 LOAD: AVG 0.119075 MAX 0.165849 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.609 MB LDB: TIME 6954.65 LOAD: AVG 0.119075 MAX 0.165849 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.609 MB LDB: TIME 6954.65 LOAD: AVG 0.119075 MAX 0.165849 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.609 MB LDB: ============== END OF LOAD BALANCING =============== 6954.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6954.65 PRESSURE: 2669000 -122.25 -30.6134 10.5533 -30.6125 96.607 -138.507 10.5529 -138.506 -8.13288 GPRESSURE: 2669000 -54.3469 -52.3697 0.149974 -38.7302 59.6216 -151.761 -31.9699 -128.152 73.4182 PRESSAVG: 2669000 -9.72729 8.1925 7.47504 8.19244 -8.24805 0.128285 7.47504 0.128317 4.50553 GPRESSAVG: 2669000 -10.0062 8.43119 7.39878 8.54702 -8.31547 0.209334 7.52881 -0.0783685 4.71899 TIMING: 2669000 CPU: 6952.94, 0.00258758/step Wall: 6952.94, 0.00258758/step, 5.26931 hours remaining, 212.289062 MB of memory in use. ENERGY: 2669000 603.1489 1816.3054 1731.2806 107.2612 -212647.5106 18361.5058 0.0000 0.0000 34579.7001 -155448.3088 299.8931 -190028.0089 -155355.5306 299.0854 -11.2585 26.2310 561482.1255 -4.4899 -4.5342 WRITING COORDINATES TO DCD FILE MD.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 214.339 -9.82642 9.43158 -9.82539 -106.189 73.8622 9.43213 73.8625 111.062 GPRESSURE: 2670000 196.111 15.0535 61.851 -17.3571 -78.0513 19.1099 -58.0414 48.0914 188.729 PRESSAVG: 2670000 -30.7001 -12.9721 -38.8703 -12.9721 -3.9053 33.4117 -38.8703 33.4116 25.9456 GPRESSAVG: 2670000 -30.9729 -12.9694 -38.6001 -13.3835 -3.93222 32.7065 -38.7904 33.7997 26.0922 TIMING: 2670000 CPU: 6955.54, 0.00260721/step Wall: 6955.54, 0.00260721/step, 5.30857 hours remaining, 212.414062 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: 2670000 642.8711 1727.0944 1765.1085 107.5581 -212367.7901 18339.2776 0.0000 0.0000 34520.3598 -155265.5206 299.3785 -189785.8804 -155171.5972 298.5318 73.0704 102.2627 559593.3040 -2.8866 -2.9377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2670000 PRESSURE: 2671000 204.327 21.992 110.972 21.9928 -115.944 32.4595 110.972 32.4598 161.31 GPRESSURE: 2671000 238.667 15.0803 94.1254 -31.5951 -88.6383 -20.108 44.4852 11.9004 198.289 PRESSAVG: 2671000 27.7864 16.2085 0.279502 16.2085 -35.4076 8.10418 0.279494 8.10411 4.66522 GPRESSAVG: 2671000 27.756 15.6745 0.186747 16.5599 -35.1584 8.79275 0.156124 7.66766 4.60159 TIMING: 2671000 CPU: 6958.11, 0.00257014/step Wall: 6958.11, 0.00257014/step, 5.23239 hours remaining, 212.414062 MB of memory in use. ENERGY: 2671000 605.9718 1773.8084 1748.1095 102.9467 -212528.8875 18499.3643 0.0000 0.0000 34699.3766 -155099.3102 300.9310 -189798.6869 -155007.0179 299.6065 83.2311 116.1059 562369.6239 -0.9853 -0.9336 PRESSURE: 2672000 -465.205 -7.65631 32.6178 -7.65684 -38.021 -8.77612 32.6198 -8.77562 -154.633 GPRESSURE: 2672000 -400.442 -120.926 -13.5278 -27.8944 10.5605 -44.8514 26.3526 -12.905 -168.508 PRESSAVG: 2672000 12.1941 -1.43132 -9.20924 -1.43131 -14.6165 2.8755 -9.20922 2.87551 3.27021 GPRESSAVG: 2672000 12.2884 -1.06929 -8.94238 -1.23641 -14.4755 2.50184 -9.67732 3.19513 3.23779 TIMING: 2672000 CPU: 6960.68, 0.00256584/step Wall: 6960.68, 0.00256584/step, 5.22291 hours remaining, 212.414062 MB of memory in use. ENERGY: 2672000 618.3907 1819.1680 1742.0416 110.7637 -212021.0665 17907.7194 0.0000 0.0000 34502.6312 -155320.3519 299.2247 -189822.9831 -155230.5269 300.0544 -219.2862 -186.1296 561939.6628 0.2826 0.3502 LDB: ============= START OF LOAD BALANCING ============== 6964.71 LDB: ============== END OF LOAD BALANCING =============== 6964.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6964.72 LDB: ============= START OF LOAD BALANCING ============== 6964.97 LDB: Largest compute 5795 load 0.023845 is 20.0% of average load 0.119148 LDB: Average compute 0.001342 is 1.1% of average load 0.119148 LDB: TIME 6964.98 LOAD: AVG 0.119148 MAX 0.166362 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.836 MB LDB: TIME 6964.98 LOAD: AVG 0.119148 MAX 0.166362 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: TIME 6964.98 LOAD: AVG 0.119148 MAX 0.166362 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6964.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6964.98 PRESSURE: 2673000 114.835 -34.5522 31.0136 -34.5519 72.1195 111.58 31.0135 111.578 48.3164 GPRESSURE: 2673000 165.178 61.1553 53.2053 -35.5794 119.334 121.156 64.9485 127.591 37.1174 PRESSAVG: 2673000 -22.921 20.0053 -39.9775 20.0053 -15.219 26.5325 -39.9775 26.5326 35.0998 GPRESSAVG: 2673000 -22.8003 20.3885 -39.9788 19.3658 -14.932 26.7582 -40.2174 26.4504 34.8682 TIMING: 2673000 CPU: 6963.26, 0.0025784/step Wall: 6963.26, 0.0025784/step, 5.24777 hours remaining, 211.257812 MB of memory in use. ENERGY: 2673000 594.0257 1799.4430 1753.3426 110.6302 -212748.3942 18545.8306 0.0000 0.0000 34410.8737 -155534.2484 298.4289 -189945.1221 -155442.9681 299.3202 78.4235 107.2098 560592.4768 -1.0134 -0.9547 PRESSURE: 2674000 194.381 32.2635 -34.1972 32.2635 260.041 35.5313 -34.196 35.5314 117.54 GPRESSURE: 2674000 220.199 77.7922 -29.5829 -17.2353 294.491 89.1182 1.83017 35.8706 153.946 PRESSAVG: 2674000 28.3331 -15.2458 7.16639 -15.2458 5.3695 23.5217 7.16644 23.5217 -25.3617 GPRESSAVG: 2674000 28.005 -15.2966 7.05332 -14.6252 5.18325 23.2463 7.72012 23.9102 -24.8975 TIMING: 2674000 CPU: 6965.83, 0.00256741/step Wall: 6965.83, 0.00256741/step, 5.22469 hours remaining, 211.457031 MB of memory in use. ENERGY: 2674000 595.5010 1797.6982 1741.2442 104.6722 -212391.3024 18633.1575 0.0000 0.0000 34405.3442 -155113.6851 298.3810 -189519.0294 -155013.9781 298.8482 190.6539 222.8787 562865.0143 2.7803 2.7636 PRESSURE: 2675000 -156.071 -138.029 -43.3652 -138.031 -223.555 60.7419 -43.3644 60.7428 -225.636 GPRESSURE: 2675000 -60.8293 -183.102 -80.4019 -154.032 -190.659 -51.5846 -22.378 77.3183 -255.239 PRESSAVG: 2675000 41.188 2.19055 15.6017 2.19057 -28.4098 -13.0402 15.6017 -13.0401 11.4376 GPRESSAVG: 2675000 41.4489 1.90054 15.0525 1.93406 -28.5706 -13.1419 15.3693 -12.9691 11.2277 TIMING: 2675000 CPU: 6968.4, 0.00257054/step Wall: 6968.4, 0.00257054/step, 5.23034 hours remaining, 211.457031 MB of memory in use. ENERGY: 2675000 600.9422 1826.6212 1735.6100 97.2023 -211883.2916 17796.6044 0.0000 0.0000 34761.9329 -155064.3786 301.4735 -189826.3114 -154977.7033 300.1395 -201.7536 -168.9091 561991.0405 8.0719 8.0353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2675000 WRITING VELOCITIES TO RESTART FILE AT STEP 2675000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2675000 WRITING COORDINATES TO RESTART FILE AT STEP 2675000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2676000 -182.782 -61.6651 -4.6442 -61.665 -202.217 -51.4699 -4.64307 -51.4691 -81.0511 GPRESSURE: 2676000 -122.21 -17.7799 -16.486 -120.05 -186.311 12.3083 -21.4944 8.23808 -56.0908 PRESSAVG: 2676000 24.171 -1.27232 24.6539 -1.27235 20.9491 -10.5962 24.6538 -10.5963 -34.8479 GPRESSAVG: 2676000 24.527 -1.21333 24.9323 -1.20952 20.6751 -10.5334 24.3852 -10.6628 -34.8964 TIMING: 2676000 CPU: 6970.99, 0.00259418/step Wall: 6970.99, 0.00259418/step, 5.27772 hours remaining, 211.457031 MB of memory in use. ENERGY: 2676000 634.4868 1732.0536 1747.8522 89.0424 -211653.1856 17812.3188 0.0000 0.0000 34608.3090 -155029.1227 300.1412 -189637.4317 -154936.6529 300.0881 -155.3501 -121.5375 561462.8385 3.4241 3.4352 LDB: ============= START OF LOAD BALANCING ============== 6975.02 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6975.02 LDB: =============== DONE WITH MIGRATION ================ 6975.03 LDB: ============= START OF LOAD BALANCING ============== 6975.28 LDB: Largest compute 5795 load 0.023540 is 19.8% of average load 0.119065 LDB: Average compute 0.001341 is 1.1% of average load 0.119065 LDB: TIME 6975.29 LOAD: AVG 0.119065 MAX 0.164276 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 6975.29 LOAD: AVG 0.119065 MAX 0.164276 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: TIME 6975.29 LOAD: AVG 0.119065 MAX 0.164276 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6975.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6975.29 PRESSURE: 2677000 -213.066 -4.77062 9.42411 -4.76985 123.457 -17.0149 9.42398 -17.0144 -247.275 GPRESSURE: 2677000 -166.363 -22.743 57.708 -1.7616 143.646 -91.1704 -11.0752 71.6246 -210.808 PRESSAVG: 2677000 -17.784 -2.91866 23.5236 -2.91871 -18.0578 3.90276 23.5236 3.90278 27.7491 GPRESSAVG: 2677000 -18.0583 -3.55601 23.274 -2.48049 -17.7395 4.17001 23.8158 3.54924 27.9605 TIMING: 2677000 CPU: 6973.57, 0.00257763/step Wall: 6973.57, 0.00257763/step, 5.24332 hours remaining, 210.746094 MB of memory in use. ENERGY: 2677000 590.7855 1789.9290 1737.1779 102.9247 -212286.2656 18070.3083 0.0000 0.0000 34875.7455 -155119.3946 302.4606 -189995.1402 -155022.3628 300.3701 -112.2944 -77.8416 561295.5703 -2.6976 -2.6124 PRESSURE: 2678000 -26.5237 -104.852 -73.5508 -104.854 -108.013 27.0909 -73.5503 27.0903 233.012 GPRESSURE: 2678000 44.1677 -8.76445 -56.5636 -146.887 -41.6261 20.7112 -24.5244 -12.4719 194.349 PRESSAVG: 2678000 -21.2382 39.478 29.0997 39.478 18.9309 11.9747 29.0998 11.9747 5.5615 GPRESSAVG: 2678000 -21.0298 40.0843 28.8791 39.1397 18.6791 11.5839 29.3775 12.6309 5.62772 TIMING: 2678000 CPU: 6976.14, 0.00257488/step Wall: 6976.14, 0.00257488/step, 5.23702 hours remaining, 210.945312 MB of memory in use. ENERGY: 2678000 611.3323 1757.8444 1723.0176 110.3996 -211862.6672 18235.7625 0.0000 0.0000 34821.8314 -154602.4793 301.9930 -189424.3107 -154503.6223 300.6355 32.8252 65.6301 563021.0252 1.0848 1.0923 PRESSURE: 2679000 66.2364 35.9785 -103.135 35.9783 -42.4182 141.712 -103.134 141.712 5.98933 GPRESSURE: 2679000 52.0926 -8.81601 -95.6623 36.383 -1.25852 81.4969 -140.975 138.834 66.7853 PRESSAVG: 2679000 12.9813 9.33005 -12.6256 9.33001 -17.2733 -3.53856 -12.6256 -3.53858 23.8065 GPRESSAVG: 2679000 12.8897 9.50235 -12.4355 9.30549 -17.0343 -3.1851 -12.9638 -3.67608 23.8113 TIMING: 2679000 CPU: 6978.71, 0.0025651/step Wall: 6978.71, 0.0025651/step, 5.21641 hours remaining, 210.945312 MB of memory in use. ENERGY: 2679000 595.8353 1783.7537 1718.0638 106.2268 -212112.2051 18216.2292 0.0000 0.0000 34901.4760 -154790.6204 302.6837 -189692.0963 -154700.6700 301.0610 9.9359 39.2064 562532.7499 6.5049 6.5556 PRESSURE: 2680000 43.2404 117.616 -16.7389 117.616 44.3129 78.0105 -16.7384 78.0095 -52.679 GPRESSURE: 2680000 147.883 118.625 32.126 95.0604 53.7841 97.7045 -44.071 104.042 -67.8345 PRESSAVG: 2680000 -26.6981 26.6717 2.02176 26.6717 -0.165831 10.0163 2.02176 10.0163 20.8742 GPRESSAVG: 2680000 -26.7102 26.4984 2.032 26.4361 -0.241204 9.66541 1.6347 9.88873 20.9414 TIMING: 2680000 CPU: 6981.27, 0.00256711/step Wall: 6981.27, 0.00256711/step, 5.21979 hours remaining, 210.945312 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: 2680000 608.7983 1708.0597 1771.8630 109.9568 -211695.0131 18058.0414 0.0000 0.0000 34414.9644 -155023.3295 298.4644 -189438.2939 -154933.9509 300.9001 11.6247 44.6108 561882.7461 -1.9966 -2.0033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2680000 WRITING COORDINATES TO DCD FILE MD.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 ============== 6988.17 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6988.17 LDB: =============== DONE WITH MIGRATION ================ 6988.17 LDB: ============= START OF LOAD BALANCING ============== 6988.43 LDB: Largest compute 5795 load 0.023495 is 19.7% of average load 0.119021 LDB: Average compute 0.001340 is 1.1% of average load 0.119021 LDB: TIME 6988.43 LOAD: AVG 0.119021 MAX 0.164546 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 6988.43 LOAD: AVG 0.119021 MAX 0.164546 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 6988.43 LOAD: AVG 0.119021 MAX 0.164546 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: ============== END OF LOAD BALANCING =============== 6988.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6988.44 PRESSURE: 2681000 -154.641 74.6611 -1.77079 74.6602 383.562 193.996 -1.77105 193.998 71.9818 GPRESSURE: 2681000 -158.619 70.7938 -24.0557 12.2051 436.685 166.335 16.9645 158.769 117.711 PRESSAVG: 2681000 -14.3996 -7.72971 -7.65785 -7.72973 -5.04208 14.9478 -7.65784 14.9477 13.0124 GPRESSAVG: 2681000 -14.1881 -7.80537 -7.66893 -7.89653 -4.91156 14.9802 -7.20141 14.631 12.8473 TIMING: 2681000 CPU: 6986.71, 0.00543901/step Wall: 6986.71, 0.00543901/step, 11.0578 hours remaining, 213.308594 MB of memory in use. ENERGY: 2681000 588.3759 1791.6077 1753.1536 93.3368 -212331.2317 18423.4501 0.0000 0.0000 34788.2022 -154893.1054 301.7013 -189681.3076 -154800.8659 300.1478 100.3008 131.9256 561757.6903 -2.1431 -2.0841 PRESSURE: 2682000 -202.126 47.6757 -65.5063 47.6749 2.25797 22.2057 -65.5073 22.2048 -183.081 GPRESSURE: 2682000 -163.214 -4.83626 -114.213 121.717 47.5866 90.3246 4.19852 23.3588 -160.049 PRESSAVG: 2682000 -52.0578 -15.7543 22.6692 -15.7544 28.451 11.4333 22.6692 11.4334 43.1092 GPRESSAVG: 2682000 -52.3084 -16.3775 22.8579 -15.4572 28.3809 11.691 22.5387 11.0337 43.1851 TIMING: 2682000 CPU: 6989.28, 0.00256853/step Wall: 6989.28, 0.00256853/step, 5.22125 hours remaining, 213.375000 MB of memory in use. ENERGY: 2682000 624.2409 1768.3614 1747.5148 100.1707 -211641.5693 18044.7112 0.0000 0.0000 34509.3189 -154847.2515 299.2827 -189356.5703 -154744.2106 300.4714 -127.6496 -91.8919 562419.0583 6.5008 6.4192 PRESSURE: 2683000 84.804 18.4519 18.1213 18.4518 153.852 -41.5747 18.1206 -41.5741 -260.036 GPRESSURE: 2683000 144.991 10.8538 3.74874 20.2218 141.655 -53.6033 -40.0697 7.58057 -213.912 PRESSAVG: 2683000 11.77 20.6402 31.9954 20.6402 -8.81901 6.01259 31.9954 6.01263 -0.721974 GPRESSAVG: 2683000 11.7901 20.971 31.5955 20.7943 -8.707 5.65192 31.97 6.58253 -0.655217 TIMING: 2683000 CPU: 6991.85, 0.0025679/step Wall: 6991.85, 0.0025679/step, 5.21925 hours remaining, 213.375000 MB of memory in use. ENERGY: 2683000 612.3689 1742.7325 1731.6070 97.4482 -212017.9026 18148.0924 0.0000 0.0000 34631.6977 -155053.9560 300.3440 -189685.6537 -154961.8913 300.1973 -7.1268 24.2445 563125.2934 0.7430 0.8093 PRESSURE: 2684000 65.2604 -41.9833 -80.9754 -41.9828 138.27 32.4673 -80.9745 32.4655 102.708 GPRESSURE: 2684000 80.176 -64.2928 -71.8409 -107.583 145.31 -6.83737 -50.9879 14.901 181.285 PRESSAVG: 2684000 -14.3129 2.3474 21.1494 2.34741 24.7401 -2.49518 21.1494 -2.49514 -18.599 GPRESSAVG: 2684000 -14.4918 2.36085 21.1219 2.30229 24.6245 -2.27876 21.3932 -2.08618 -18.309 TIMING: 2684000 CPU: 6994.42, 0.0025702/step Wall: 6994.42, 0.0025702/step, 5.22322 hours remaining, 213.375000 MB of memory in use. ENERGY: 2684000 628.8651 1744.3550 1732.0190 108.8437 -212523.9208 18425.5993 0.0000 0.0000 34697.2437 -155186.9949 300.9125 -189884.2387 -155091.0153 299.8255 102.0794 135.5904 560992.3064 -2.7239 -2.7255 LDB: ============= START OF LOAD BALANCING ============== 6998.46 LDB: ============== END OF LOAD BALANCING =============== 6998.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6998.46 LDB: ============= START OF LOAD BALANCING ============== 6998.72 LDB: Largest compute 5795 load 0.023199 is 19.5% of average load 0.119058 LDB: Average compute 0.001339 is 1.1% of average load 0.119058 LDB: TIME 6998.72 LOAD: AVG 0.119058 MAX 0.163319 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.668 MB LDB: TIME 6998.72 LOAD: AVG 0.119058 MAX 0.163319 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: TIME 6998.72 LOAD: AVG 0.119058 MAX 0.163319 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: ============== END OF LOAD BALANCING =============== 6998.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6998.73 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2685000 WRITING COORDINATES TO RESTART FILE AT STEP 2685000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2685000 -186.905 156.396 -42.3303 156.396 -184.583 -182.763 -42.3303 -182.765 -99.7385 GPRESSURE: 2685000 -128.675 83.6741 -101.112 159.018 -179.485 -207.986 139.169 -191.543 -66.3551 PRESSAVG: 2685000 24.2028 -7.16781 -7.37538 -7.16783 -16.0639 -1.86829 -7.37541 -1.86826 -8.20975 GPRESSAVG: 2685000 24.3223 -6.9939 -7.2959 -7.46206 -15.8902 -1.79945 -7.13632 -2.33692 -8.33542 TIMING: 2685000 CPU: 6997.03, 0.00261341/step Wall: 6997.03, 0.00261341/step, 5.3103 hours remaining, 210.292969 MB of memory in use. ENERGY: 2685000 627.6206 1759.7440 1721.0140 96.2560 -211896.0356 18010.7037 0.0000 0.0000 34605.6078 -155075.0893 300.1178 -189680.6971 -154986.1643 299.4230 -157.0756 -124.8382 563053.4383 -0.0236 0.0323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2685000 WRITING VELOCITIES TO RESTART FILE AT STEP 2685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2686000 -90.0711 179.75 31.7695 179.752 63.9778 17.0844 31.7683 17.0847 -65.8525 GPRESSURE: 2686000 -47.8012 189.082 58.5043 164.148 20.4381 78.3741 4.05707 -1.65384 38.2693 PRESSAVG: 2686000 20.3681 39.8516 25.6531 39.8517 -13.7929 -12.1428 25.6531 -12.1427 -20.2936 GPRESSAVG: 2686000 20.1311 40.1054 25.845 39.8183 -13.8824 -12.1636 25.335 -12.3436 -20.1987 TIMING: 2686000 CPU: 6999.61, 0.00257742/step Wall: 6999.61, 0.00257742/step, 5.23645 hours remaining, 210.292969 MB of memory in use. ENERGY: 2686000 610.8063 1763.6382 1741.8397 98.2445 -211993.2457 18115.4759 0.0000 0.0000 34552.6770 -155110.5640 299.6587 -189663.2410 -155023.7178 299.8254 -30.6486 3.6354 561565.5608 -4.5728 -4.6500 PRESSURE: 2687000 -70.8616 31.6736 122.285 31.6739 -91.82 -129.123 122.285 -129.124 -343.528 GPRESSURE: 2687000 -66.2165 -44.4346 84.2782 81.5094 -65.2999 -109.203 156.867 -101.291 -283.252 PRESSAVG: 2687000 6.27967 14.9049 31.8271 14.9049 14.7454 -24.9548 31.8271 -24.9547 -20.253 GPRESSAVG: 2687000 6.25275 14.7168 32.011 15.4323 14.9386 -25.1223 31.4604 -24.8338 -20.2524 TIMING: 2687000 CPU: 7002.18, 0.00256887/step Wall: 7002.18, 0.00256887/step, 5.21838 hours remaining, 210.292969 MB of memory in use. ENERGY: 2687000 626.2782 1785.5440 1748.6021 99.0193 -212298.3721 18183.1661 0.0000 0.0000 34403.0068 -155452.7555 298.3607 -189855.7623 -155361.4743 299.0491 -168.7365 -138.2560 563140.0178 0.2573 0.3130 PRESSURE: 2688000 203.1 176.98 8.49301 176.98 26.2972 -112.276 8.49352 -112.275 11.1383 GPRESSURE: 2688000 239.083 212.152 78.6456 158.545 70.9976 -159.915 -17.0224 -159.984 26.5549 PRESSAVG: 2688000 18.0489 -25.0708 1.44269 -25.0708 -24.3067 -0.93873 1.44271 -0.938704 5.44621 GPRESSAVG: 2688000 18.0081 -24.7997 1.12643 -25.21 -24.2812 -1.44767 1.94183 -0.690508 5.41733 TIMING: 2688000 CPU: 7004.75, 0.0025744/step Wall: 7004.75, 0.0025744/step, 5.2289 hours remaining, 210.292969 MB of memory in use. ENERGY: 2688000 622.8841 1850.8127 1733.8627 97.6928 -212838.5974 18455.6815 0.0000 0.0000 34378.6922 -155698.9716 298.1498 -190077.6638 -155612.3396 298.3857 80.1784 112.2119 561164.9977 -0.2705 -0.2853 LDB: ============= START OF LOAD BALANCING ============== 7008.8 LDB: ============== END OF LOAD BALANCING =============== 7008.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7008.8 LDB: ============= START OF LOAD BALANCING ============== 7009.06 LDB: Largest compute 5795 load 0.025043 is 21.0% of average load 0.119062 LDB: Average compute 0.001334 is 1.1% of average load 0.119062 LDB: TIME 7009.06 LOAD: AVG 0.119062 MAX 0.164794 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.086 MB LDB: TIME 7009.06 LOAD: AVG 0.119062 MAX 0.164794 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: TIME 7009.06 LOAD: AVG 0.119062 MAX 0.164794 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7009.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7009.07 PRESSURE: 2689000 -82.9779 27.899 15.1619 27.8976 53.6827 135.676 15.1618 135.674 -113.287 GPRESSURE: 2689000 -31.6788 99.4655 -40.7798 -30.012 58.5206 175.607 -4.91558 106.39 -62.805 PRESSAVG: 2689000 35.9036 7.71942 6.16682 7.7194 -45.5309 -12.0567 6.16682 -12.0568 33.8869 GPRESSAVG: 2689000 36.2465 7.73178 6.35087 7.80697 -45.7449 -11.4421 5.50816 -12.1815 33.7912 TIMING: 2689000 CPU: 7007.35, 0.00259734/step Wall: 7007.35, 0.00259734/step, 5.27476 hours remaining, 212.914062 MB of memory in use. ENERGY: 2689000 598.6013 1731.6564 1753.7607 97.8234 -212673.2816 18245.1399 0.0000 0.0000 34635.4740 -155610.8259 300.3768 -190246.2999 -155512.9820 298.8179 -47.5275 -11.9877 561224.8037 8.0865 8.0976 PRESSURE: 2690000 -107.38 192.13 -144.604 192.131 -22.4212 60.6849 -144.604 60.6849 -72.2608 GPRESSURE: 2690000 -0.807544 167.815 -219.473 303.926 -20.3081 46.2655 -140.93 21.3471 -82.5685 PRESSAVG: 2690000 19.2617 5.0051 -15.9178 5.00511 3.17407 -0.184918 -15.9177 -0.184893 -36.6328 GPRESSAVG: 2690000 19.0764 4.87786 -16.5322 4.90103 3.60908 0.0617066 -15.8163 -0.472651 -36.7173 TIMING: 2690000 CPU: 7009.93, 0.00258011/step Wall: 7009.93, 0.00258011/step, 5.23906 hours remaining, 212.984375 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: 2690000 609.3397 1794.6064 1722.1204 91.4682 -212406.7843 18282.1637 0.0000 0.0000 34259.3344 -155647.7515 297.1147 -189907.0859 -155561.2200 298.3011 -67.3539 -34.5614 562574.7177 -4.7323 -4.6773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2690000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2690000 WRITING COORDINATES TO RESTART FILE AT STEP 2690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2691000 -221.645 -56.3493 -52.9053 -56.3502 -81.9298 -50.109 -52.9052 -50.1091 -145.919 GPRESSURE: 2691000 -189.153 -134.207 -74.4513 -64.8321 -65.6779 -41.8481 -22.3963 -38.188 -103.487 PRESSAVG: 2691000 9.1441 -18.6724 17.3756 -18.6724 27.4957 -11.0989 17.3756 -11.0989 -11.2986 GPRESSAVG: 2691000 9.08571 -18.9618 17.1872 -18.3591 27.5132 -11.0876 17.8479 -10.6426 -10.941 TIMING: 2691000 CPU: 7012.52, 0.00258452/step Wall: 7012.52, 0.00258452/step, 5.24728 hours remaining, 212.984375 MB of memory in use. ENERGY: 2691000 588.2753 1737.5503 1729.5663 105.7685 -211941.2626 17982.1223 0.0000 0.0000 34164.8021 -155633.1777 296.2949 -189797.9798 -155547.6290 298.3208 -149.8312 -119.4394 563306.1720 8.4471 8.5526 PRESSURE: 2692000 -64.2525 85.4211 139.518 85.4203 11.9544 -98.6759 139.518 -98.675 -9.24807 GPRESSURE: 2692000 -85.8303 45.2863 232.565 96.421 57.74 -40.5262 64.96 -71.0403 74.2301 PRESSAVG: 2692000 0.100712 -21.0131 8.58529 -21.013 -8.03962 -5.6456 8.58533 -5.64561 12.7335 GPRESSAVG: 2692000 -0.0113317 -21.3039 8.84221 -21.0773 -7.91711 -5.7178 8.21885 -5.42207 12.5772 TIMING: 2692000 CPU: 7015.09, 0.00257057/step Wall: 7015.09, 0.00257057/step, 5.21826 hours remaining, 212.984375 MB of memory in use. ENERGY: 2692000 650.1678 1870.4516 1724.5143 89.9515 -212821.6338 18366.1752 0.0000 0.0000 34354.2954 -155766.0780 297.9383 -190120.3734 -155673.4845 298.6794 -20.5154 15.3799 561773.2282 1.5982 1.5496 LDB: ============= START OF LOAD BALANCING ============== 7019.13 LDB: ============== END OF LOAD BALANCING =============== 7019.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7019.13 LDB: ============= START OF LOAD BALANCING ============== 7019.38 LDB: Largest compute 5795 load 0.024718 is 20.7% of average load 0.119152 LDB: Average compute 0.001336 is 1.1% of average load 0.119152 LDB: TIME 7019.39 LOAD: AVG 0.119152 MAX 0.164402 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.531 MB LDB: TIME 7019.39 LOAD: AVG 0.119152 MAX 0.164402 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: TIME 7019.39 LOAD: AVG 0.119152 MAX 0.164402 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7019.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7019.4 PRESSURE: 2693000 -62.7708 38.3943 -116.59 38.3928 -269.722 -71.7726 -116.591 -71.7723 82.8008 GPRESSURE: 2693000 -60.6032 -28.2657 -54.7138 58.826 -272.635 22.9201 -159.697 -100.54 166.335 PRESSAVG: 2693000 -20.0235 3.15036 -19.1583 3.15038 -12.4658 -21.3416 -19.1583 -21.3415 33.3834 GPRESSAVG: 2693000 -19.7573 3.32136 -19.4507 2.72989 -12.8246 -21.187 -18.9958 -21.4674 33.3999 TIMING: 2693000 CPU: 7017.67, 0.0025864/step Wall: 7017.67, 0.0025864/step, 5.24967 hours remaining, 210.859375 MB of memory in use. ENERGY: 2693000 632.2913 1780.5722 1746.7646 107.1486 -212415.4617 18149.1516 0.0000 0.0000 34318.6170 -155680.9164 297.6288 -189999.5335 -155590.7729 298.1574 -83.2308 -55.6342 560537.7983 0.2980 0.2727 PRESSURE: 2694000 240.973 104.586 21.0632 104.586 139.509 -39.266 21.0623 -39.2645 127.306 GPRESSURE: 2694000 298.127 117.232 30.1656 67.0801 119.548 -89.429 36.6432 -7.57405 176.587 PRESSAVG: 2694000 20.2048 -29.0243 -24.8391 -29.0243 16.5137 -12.8064 -24.8391 -12.8064 -32.2986 GPRESSAVG: 2694000 20.1087 -29.2714 -24.6569 -28.7252 16.665 -13.0773 -25.0214 -12.5709 -32.4671 TIMING: 2694000 CPU: 7020.24, 0.00256996/step Wall: 7020.24, 0.00256996/step, 5.2156 hours remaining, 210.929688 MB of memory in use. ENERGY: 2694000 585.9007 1780.1988 1764.9170 113.7192 -212350.7277 18334.0077 0.0000 0.0000 34666.1267 -155105.8576 300.6426 -189771.9843 -155013.7540 299.0827 169.2627 198.0874 560061.7993 1.4733 1.4355 PRESSURE: 2695000 96.6649 -35.6671 -77.797 -35.6672 -83.2872 71.4293 -77.7978 71.4304 40.815 GPRESSURE: 2695000 128.852 -191.958 -98.4415 59.7189 -22.4418 -66.0623 -86.3169 82.0946 49.47 PRESSAVG: 2695000 11.3401 -5.96079 -1.45542 -5.96078 31.6756 13.2119 -1.45542 13.212 -40.4789 GPRESSAVG: 2695000 11.186 -5.77648 -1.38273 -5.83447 31.9343 13.2831 -1.11751 13.1092 -40.3595 TIMING: 2695000 CPU: 7022.81, 0.00256975/step Wall: 7022.81, 0.00256975/step, 5.21444 hours remaining, 210.929688 MB of memory in use. ENERGY: 2695000 594.1149 1823.9150 1757.5108 101.6932 -212013.7810 18161.6706 0.0000 0.0000 34385.5472 -155189.3294 298.2093 -189574.8766 -155092.5242 299.6001 18.0642 51.9601 561388.0976 0.8456 0.9203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2695000 WRITING COORDINATES TO DCD FILE MD.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 -251.353 -88.6413 128.867 -88.6401 -403.579 -263.515 128.867 -263.515 -202.681 GPRESSURE: 2696000 -158.51 -97.552 182.368 -26.1527 -389.849 -263.169 147.265 -220.666 -210.931 PRESSAVG: 2696000 -13.1982 6.46673 -15.5821 6.46669 -22.78 7.69502 -15.582 7.69498 47.6209 GPRESSAVG: 2696000 -12.9907 5.9636 -16.1531 6.67491 -23.2103 7.82453 -15.1662 7.66995 47.9375 TIMING: 2696000 CPU: 7025.43, 0.00262153/step Wall: 7025.43, 0.00262153/step, 5.31879 hours remaining, 210.929688 MB of memory in use. ENERGY: 2696000 596.7832 1796.7938 1729.0867 101.7405 -211546.2775 17751.6033 0.0000 0.0000 34564.9468 -155005.3234 299.7651 -189570.2701 -154906.9245 299.9385 -285.8713 -253.0963 562341.9755 3.8809 3.9122 LDB: ============= START OF LOAD BALANCING ============== 7029.47 LDB: ============== END OF LOAD BALANCING =============== 7029.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7029.47 LDB: ============= START OF LOAD BALANCING ============== 7029.73 LDB: Largest compute 5795 load 0.024159 is 20.3% of average load 0.119045 LDB: Average compute 0.001342 is 1.1% of average load 0.119045 LDB: TIME 7029.73 LOAD: AVG 0.119045 MAX 0.163412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 7029.73 LOAD: AVG 0.119045 MAX 0.163412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: TIME 7029.73 LOAD: AVG 0.119045 MAX 0.163412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: ============== END OF LOAD BALANCING =============== 7029.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7029.74 PRESSURE: 2697000 48.9396 -214.151 127.362 -214.151 -32.971 41.6518 127.361 41.6514 144.634 GPRESSURE: 2697000 117.718 -188.701 109.172 -240.605 -19.2008 78.8377 55.6116 76.6787 163.704 PRESSAVG: 2697000 8.1247 -7.18878 -3.76262 -7.1888 14.8834 30.1034 -3.76263 30.1034 -19.6721 GPRESSAVG: 2697000 7.97323 -6.70483 -3.61208 -7.76278 15.2515 30.1316 -4.03616 30.326 -19.6918 TIMING: 2697000 CPU: 7028.01, 0.00257298/step Wall: 7028.01, 0.00257298/step, 5.21957 hours remaining, 212.027344 MB of memory in use. ENERGY: 2697000 599.4190 1781.4936 1750.7454 106.0162 -212265.2160 18350.1505 0.0000 0.0000 34473.0462 -155204.3450 298.9681 -189677.3912 -155114.2389 299.8192 53.5342 87.4070 561993.9464 1.1120 1.1777 PRESSURE: 2698000 -236.279 -20.7036 44.6752 -20.7033 -247.041 -55.2348 44.6756 -55.2378 -185.35 GPRESSURE: 2698000 -164.775 -11.3473 63.636 5.53724 -259.254 -131.336 80.2639 -62.2956 -155.446 PRESSAVG: 2698000 22.9548 -19.4703 -5.80356 -19.4703 21.8621 -19.106 -5.80357 -19.106 -43.4275 GPRESSAVG: 2698000 22.6877 -19.6326 -5.76427 -19.2866 21.8494 -19.1864 -5.90844 -19.5377 -43.1752 TIMING: 2698000 CPU: 7030.58, 0.00256944/step Wall: 7030.58, 0.00256944/step, 5.21168 hours remaining, 212.027344 MB of memory in use. ENERGY: 2698000 602.0677 1815.7163 1736.8884 89.3561 -212304.1510 18162.9138 0.0000 0.0000 34338.4855 -155558.7233 297.8012 -189897.2088 -155470.5511 298.8924 -222.8901 -193.1584 563593.3871 0.4631 0.4540 PRESSURE: 2699000 113.036 -94.5982 76.8212 -94.5989 -32.5108 -15.2387 76.8202 -15.2393 53.0669 GPRESSURE: 2699000 185.221 -88.301 120.187 -88.0515 36.1099 -52.3282 120.053 -13.7925 20.2001 PRESSAVG: 2699000 64.8644 16.0899 4.76598 16.0899 -23.0362 -2.03974 4.76596 -2.03973 -41.5333 GPRESSAVG: 2699000 65.1813 16.0158 5.04728 16.1101 -23.007 -2.16106 5.70833 -1.98604 -41.9263 TIMING: 2699000 CPU: 7033.14, 0.00256149/step Wall: 7033.14, 0.00256149/step, 5.19485 hours remaining, 212.027344 MB of memory in use. ENERGY: 2699000 634.8450 1848.1240 1732.5444 100.3572 -212633.6960 18451.2544 0.0000 0.0000 34499.0656 -155367.5054 299.1938 -189866.5710 -155275.3895 299.2386 44.5308 80.5103 562725.5409 0.0983 0.0826 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2700000 WRITING COORDINATES TO RESTART FILE AT STEP 2700000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2700000 43.3192 -134.385 123.312 -134.386 212.186 171.774 123.311 171.772 5.68666 GPRESSURE: 2700000 41.3193 -73.4062 35.6428 -163.884 201.098 113.919 168.755 212.877 105.564 PRESSAVG: 2700000 29.8322 -31.9431 22.6523 -31.9431 10.5969 -12.9203 22.6523 -12.9204 -37.0016 GPRESSAVG: 2700000 29.7692 -31.4101 22.5848 -31.4422 10.5531 -12.722 22.1918 -12.7436 -36.6108 TIMING: 2700000 CPU: 7035.73, 0.00258811/step Wall: 7035.73, 0.00258811/step, 5.24811 hours remaining, 212.027344 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: 2700000 634.8625 1783.9950 1748.9181 94.3483 -212223.3637 18399.7071 0.0000 0.0000 34512.7254 -155048.8073 299.3123 -189561.5328 -154944.8888 299.3641 87.0641 115.9938 561270.4687 1.1425 1.2372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700000 WRITING VELOCITIES TO RESTART FILE AT STEP 2700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7039.77 LDB: ============== END OF LOAD BALANCING =============== 7039.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7039.77 LDB: ============= START OF LOAD BALANCING ============== 7040.03 LDB: Largest compute 5795 load 0.024752 is 20.8% of average load 0.119043 LDB: Average compute 0.001334 is 1.1% of average load 0.119043 LDB: TIME 7040.03 LOAD: AVG 0.119043 MAX 0.164878 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.387 MB LDB: TIME 7040.03 LOAD: AVG 0.119043 MAX 0.164878 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 7040.03 LOAD: AVG 0.119043 MAX 0.164878 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: ============== END OF LOAD BALANCING =============== 7040.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7040.04 PRESSURE: 2701000 50.8828 -61.745 -171.053 -61.7454 -34.4242 -54.3994 -171.053 -54.3992 405.268 GPRESSURE: 2701000 38.9969 -133.951 -218.958 -56.7204 -3.5729 22.8317 -159.254 -48.9009 499.481 PRESSAVG: 2701000 8.01948 24.2487 11.8171 24.2487 -10.5461 30.5845 11.8172 30.5845 14.2326 GPRESSAVG: 2701000 7.7369 23.4351 12.2668 23.9383 -10.4807 30.4674 11.8304 30.5108 14.3026 TIMING: 2701000 CPU: 7038.32, 0.00258867/step Wall: 7038.32, 0.00258867/step, 5.24853 hours remaining, 210.035156 MB of memory in use. ENERGY: 2701000 591.8299 1730.9609 1752.0518 105.4067 -212683.5042 18409.7760 0.0000 0.0000 34832.2305 -155261.2484 302.0832 -190093.4789 -155164.2273 300.0532 140.5755 178.3015 559719.7594 3.9020 3.8529 PRESSURE: 2702000 -225.986 -107.414 -86.6502 -107.414 -64.4373 -79.2325 -86.6501 -79.2312 -41.6026 GPRESSURE: 2702000 -163.226 -114.584 -115.182 -117.609 -45.8965 -126.299 -64.8744 -67.6057 -32.6031 PRESSAVG: 2702000 -5.96245 10.2332 -5.19743 10.2331 7.12121 13.0831 -5.19745 13.0831 -13.3382 GPRESSAVG: 2702000 -5.87213 10.406 -6.09546 10.2097 7.32005 13.3653 -4.90478 12.9638 -13.4893 TIMING: 2702000 CPU: 7040.88, 0.00256505/step Wall: 7040.88, 0.00256505/step, 5.19992 hours remaining, 210.035156 MB of memory in use. ENERGY: 2702000 619.0504 1788.5100 1729.0208 98.8128 -212168.3990 18076.1350 0.0000 0.0000 34184.4420 -155672.4281 296.4652 -189856.8700 -155576.6033 299.3195 -110.6752 -80.5752 562270.8320 -4.0598 -4.0138 PRESSURE: 2703000 132.886 -79.9347 -29.929 -79.9354 17.3625 42.0837 -29.929 42.0825 -214.441 GPRESSURE: 2703000 166.234 -37.9609 0.279008 -68.273 12.4655 -18.9879 -62.7061 13.1287 -151.042 PRESSAVG: 2703000 17.1152 -11.8461 -3.28749 -11.8461 16.5887 25.7209 -3.28751 25.7208 -17.7528 GPRESSAVG: 2703000 17.048 -12.018 -3.0404 -11.4733 16.3491 25.4572 -3.50759 25.7143 -17.4206 TIMING: 2703000 CPU: 7043.45, 0.0025667/step Wall: 7043.45, 0.0025667/step, 5.20257 hours remaining, 210.035156 MB of memory in use. ENERGY: 2703000 620.3789 1791.9102 1715.1709 108.0542 -212401.7478 18312.4944 0.0000 0.0000 34493.4504 -155360.2888 299.1451 -189853.7392 -155265.9208 298.6147 -21.3973 9.2191 561862.5946 5.3170 5.3255 PRESSURE: 2704000 -19.555 -104.021 40.0379 -104.02 79.9918 183.31 40.0381 183.31 -141.576 GPRESSURE: 2704000 -13.0837 -18.4521 75.78 -168.58 101.323 205.573 108.835 186.659 -71.6138 PRESSAVG: 2704000 11.9405 2.46341 2.72961 2.46339 -7.88964 14.3543 2.72963 14.3543 1.10812 GPRESSAVG: 2704000 11.8876 2.71511 3.35576 2.04663 -7.79682 14.4813 2.80668 14.4674 0.946049 TIMING: 2704000 CPU: 7046.02, 0.00257163/step Wall: 7046.02, 0.00257163/step, 5.21183 hours remaining, 210.035156 MB of memory in use. ENERGY: 2704000 625.2518 1797.1287 1751.0929 114.2810 -211948.2423 18203.3162 0.0000 0.0000 34527.1250 -154930.0467 299.4371 -189457.1717 -154833.8427 300.0434 -27.0465 5.5419 562614.7622 1.7197 1.6789 LDB: ============= START OF LOAD BALANCING ============== 7050.05 LDB: ============== END OF LOAD BALANCING =============== 7050.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7050.05 LDB: ============= START OF LOAD BALANCING ============== 7050.31 LDB: Largest compute 5795 load 0.023221 is 19.5% of average load 0.119121 LDB: Average compute 0.001334 is 1.1% of average load 0.119121 LDB: TIME 7050.32 LOAD: AVG 0.119121 MAX 0.166597 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.602 MB LDB: TIME 7050.32 LOAD: AVG 0.119121 MAX 0.166597 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.805 MB LDB: TIME 7050.32 LOAD: AVG 0.119121 MAX 0.166597 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7050.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7050.32 PRESSURE: 2705000 96.7678 -120.607 110.24 -120.606 307.082 191.362 110.24 191.362 -137.399 GPRESSURE: 2705000 106.794 -61.89 73.0834 -39.7764 327.915 196.123 43.0559 177.481 -67.752 PRESSAVG: 2705000 34.2319 -12.1246 14.83 -12.1246 22.1346 -15.7518 14.83 -15.7518 -51.2189 GPRESSAVG: 2705000 34.2498 -12.095 14.2825 -12.2016 22.0119 -15.602 14.8233 -15.5072 -51.1586 TIMING: 2705000 CPU: 7048.6, 0.00258028/step Wall: 7048.6, 0.00258028/step, 5.22865 hours remaining, 212.085938 MB of memory in use. ENERGY: 2705000 593.5065 1715.9275 1735.5414 111.6950 -212430.9999 18347.4948 0.0000 0.0000 34760.4816 -155166.3531 301.4609 -189926.8348 -155074.3682 299.8429 88.8169 122.3189 562308.3680 1.7159 1.7010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2705000 WRITING COORDINATES TO DCD FILE MD.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 -264.85 98.722 -69.8781 98.7227 -292.724 -68.8274 -69.8777 -68.8284 -148.179 GPRESSURE: 2706000 -185.214 1.85743 -47.8001 146.371 -295.198 -90.8259 -32.2289 -7.54702 -128.887 PRESSAVG: 2706000 -2.68334 -4.31151 41.5943 -4.31153 15.684 -4.81671 41.5943 -4.81673 -8.03706 GPRESSAVG: 2706000 -2.64381 -4.31632 41.4992 -4.46384 15.4652 -4.59906 41.814 -4.55643 -8.01158 TIMING: 2706000 CPU: 7051.19, 0.00259109/step Wall: 7051.19, 0.00259109/step, 5.24985 hours remaining, 212.210938 MB of memory in use. ENERGY: 2706000 587.0904 1775.1942 1736.5797 102.3208 -211969.2037 17827.8004 0.0000 0.0000 34546.3265 -155393.8917 299.6037 -189940.2182 -155298.5133 299.3607 -235.2511 -203.0996 562172.9494 1.6545 1.6033 PRESSURE: 2707000 -38.6615 -14.7388 50.9104 -14.7389 -44.6312 -69.6707 50.9103 -69.6709 9.4742 GPRESSURE: 2707000 -15.4993 -35.315 18.1682 17.5988 -22.7761 -109.575 86.5361 -88.5743 65.9762 PRESSAVG: 2707000 -20.7947 3.5664 3.78912 3.56637 22.1116 -6.09193 3.78915 -6.09192 6.63734 GPRESSAVG: 2707000 -20.5965 3.03544 4.18054 4.24844 21.9393 -5.96709 3.66734 -6.30973 6.64674 TIMING: 2707000 CPU: 7053.76, 0.00257492/step Wall: 7053.76, 0.00257492/step, 5.21637 hours remaining, 212.210938 MB of memory in use. ENERGY: 2707000 595.0986 1771.2778 1727.1648 109.4145 -212418.4326 18210.3347 0.0000 0.0000 34796.1354 -155209.0068 301.7701 -190005.1423 -155117.3296 299.5158 -24.6061 9.2336 561514.4318 2.6514 2.6632 PRESSURE: 2708000 -114.45 54.6819 23.0472 54.6821 -180.453 0.80021 23.048 0.798751 -79.2809 GPRESSURE: 2708000 -66.8467 3.11731 37.197 48.4347 -124.556 -97.0194 92.1801 75.9264 -80.6864 PRESSAVG: 2708000 -10.4529 -8.88541 13.1718 -8.88542 -9.32224 8.15876 13.1718 8.15876 35.5557 GPRESSAVG: 2708000 -10.3947 -8.73285 13.0771 -9.18231 -9.04296 7.95605 13.2676 8.22099 35.361 TIMING: 2708000 CPU: 7056.34, 0.00257054/step Wall: 7056.34, 0.00257054/step, 5.20678 hours remaining, 212.210938 MB of memory in use. ENERGY: 2708000 558.3060 1695.5625 1736.7096 106.9167 -211878.5736 18022.2540 0.0000 0.0000 34430.6970 -155328.1278 298.6009 -189758.8248 -155236.7122 299.6827 -124.7281 -90.6963 563023.2366 5.2602 5.3078 LDB: ============= START OF LOAD BALANCING ============== 7060.37 LDB: ============== END OF LOAD BALANCING =============== 7060.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7060.37 LDB: ============= START OF LOAD BALANCING ============== 7060.63 LDB: Largest compute 5797 load 0.023455 is 19.7% of average load 0.119047 LDB: Average compute 0.001334 is 1.1% of average load 0.119047 LDB: TIME 7060.63 LOAD: AVG 0.119047 MAX 0.168581 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.641 MB LDB: TIME 7060.64 LOAD: AVG 0.119047 MAX 0.168581 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: TIME 7060.64 LOAD: AVG 0.119047 MAX 0.168581 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7060.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7060.64 PRESSURE: 2709000 227.978 95.6528 -0.881717 95.6521 -108.256 86.3331 -0.881004 86.3335 1.30259 GPRESSURE: 2709000 204.815 112.04 70.3463 11.5811 -90.3756 41.3719 -36.7501 64.6459 96.6263 PRESSAVG: 2709000 -2.49584 -7.43416 7.04093 -7.43414 12.2713 -15.6014 7.04091 -15.6014 -1.86412 GPRESSAVG: 2709000 -2.86129 -7.12235 7.13812 -7.75084 12.2378 -15.9144 7.16116 -15.737 -1.64066 TIMING: 2709000 CPU: 7058.92, 0.00258271/step Wall: 7058.92, 0.00258271/step, 5.23071 hours remaining, 211.773438 MB of memory in use. ENERGY: 2709000 622.6881 1695.8166 1735.9041 96.7488 -211877.0262 18343.6213 0.0000 0.0000 34453.6170 -154928.6303 298.7996 -189382.2473 -154844.8742 299.1452 40.3416 70.3553 562164.2425 2.6371 2.5786 PRESSURE: 2710000 -44.9329 -82.2985 89.7416 -82.2985 -80.6269 -231.437 89.7407 -231.438 278.009 GPRESSURE: 2710000 -4.58527 -185.686 100.191 -60.7629 -14.4511 -260.576 2.43165 -187.098 257.91 PRESSAVG: 2710000 26.4374 -11.2872 -11.502 -11.2872 17.7618 -7.71218 -11.502 -7.71223 -37.0529 GPRESSAVG: 2710000 26.68 -11.3725 -11.3861 -11.0742 17.7297 -7.29403 -11.8652 -7.98657 -36.9075 TIMING: 2710000 CPU: 7061.49, 0.00257233/step Wall: 7061.49, 0.00257233/step, 5.20897 hours remaining, 211.773438 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: 2710000 606.3883 1745.4812 1717.4354 108.8729 -212755.5049 18554.6108 0.0000 0.0000 34597.9287 -155424.7876 300.0512 -190022.7163 -155338.0038 299.8251 50.8163 79.6244 563523.8946 2.3821 2.5007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2710000 WRITING COORDINATES TO DCD FILE MD.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 59.585 -98.2462 -150.844 -98.247 -177.541 -158.871 -150.845 -158.871 -41.9356 GPRESSURE: 2711000 102.239 -103.308 -242.361 -147.388 -189.02 -143.444 -68.997 -170.281 27.8705 PRESSAVG: 2711000 9.87739 -15.4055 -16.271 -15.4055 16.7494 -26.6909 -16.271 -26.6909 -28.8163 GPRESSAVG: 2711000 10.0938 -15.2968 -16.4187 -15.5311 16.5143 -26.6423 -15.9564 -26.2647 -28.7264 TIMING: 2711000 CPU: 7064.11, 0.00261943/step Wall: 7064.11, 0.00261943/step, 5.30361 hours remaining, 211.773438 MB of memory in use. ENERGY: 2711000 631.7417 1772.3197 1708.1952 91.2354 -212557.7290 18296.1546 0.0000 0.0000 34403.6313 -155654.4510 298.3661 -190058.0823 -155564.4394 298.7608 -53.2971 -19.6368 560463.9567 -0.7298 -0.7061 PRESSURE: 2712000 -373.984 -37.4303 -33.5818 -37.4308 -58.9593 -7.06768 -33.5823 -7.06917 114.636 GPRESSURE: 2712000 -314.211 22.9014 46.2477 -29.551 -64.2988 46.8689 -32.3573 9.48562 146.533 PRESSAVG: 2712000 -18.8482 -32.1504 -2.68789 -32.1504 0.537538 -17.431 -2.68791 -17.4311 24.1411 GPRESSAVG: 2712000 -19.0542 -32.179 -2.38904 -32.2037 0.730604 -17.2399 -3.02446 -17.2527 24.1265 TIMING: 2712000 CPU: 7066.68, 0.00257166/step Wall: 7066.68, 0.00257166/step, 5.20618 hours remaining, 211.773438 MB of memory in use. ENERGY: 2712000 588.7744 1801.3316 1731.6372 104.4708 -212568.7176 18272.3660 0.0000 0.0000 34455.6261 -155614.5115 298.8171 -190070.1376 -155524.5366 298.6069 -106.1023 -77.3258 563206.0658 1.9435 1.9343 LDB: ============= START OF LOAD BALANCING ============== 7070.72 LDB: ============== END OF LOAD BALANCING =============== 7070.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7070.72 LDB: ============= START OF LOAD BALANCING ============== 7070.98 LDB: Largest compute 5797 load 0.022711 is 19.1% of average load 0.119051 LDB: Average compute 0.001331 is 1.1% of average load 0.119051 LDB: TIME 7070.98 LOAD: AVG 0.119051 MAX 0.163929 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.02 MB LDB: TIME 7070.98 LOAD: AVG 0.119051 MAX 0.163929 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: TIME 7070.98 LOAD: AVG 0.119051 MAX 0.163929 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7070.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 7070.99 Info: useSync: 0 useProxySync: 0 PRESSURE: 2713000 -184.699 126.707 -39.0917 126.707 -117.867 145.784 -39.0899 145.784 35.5944 GPRESSURE: 2713000 -128.863 53.7691 71.6724 191.884 -81.6177 141.263 -112.476 67.1682 38.0977 PRESSAVG: 2713000 -47.8333 12.7733 34.3066 12.7733 -10.4697 -13.4559 34.3066 -13.4559 57.0576 GPRESSAVG: 2713000 -47.8813 12.612 34.4788 12.8134 -10.2938 -13.4883 34.2913 -13.3651 56.9546 TIMING: 2713000 CPU: 7069.27, 0.00259026/step Wall: 7069.27, 0.00259026/step, 5.24311 hours remaining, 211.316406 MB of memory in use. ENERGY: 2713000 573.7060 1757.0437 1755.3356 100.3699 -212175.1282 17991.4412 0.0000 0.0000 34302.5831 -155694.6486 297.4898 -189997.2318 -155606.9700 298.8856 -88.9903 -57.4610 561984.4059 -0.4152 -0.4068 PRESSURE: 2714000 -121.439 -94.0666 2.89324 -94.0674 112.814 -39.0261 2.8934 -39.0272 -79.6401 GPRESSURE: 2714000 -90.0144 9.20043 146.312 -160.903 163.396 -105.963 -29.7779 -73.0151 -79.1548 PRESSAVG: 2714000 -16.6756 43.7377 9.55195 43.7376 5.21115 -20.6935 9.55197 -20.6935 20.7513 GPRESSAVG: 2714000 -16.5233 43.8827 9.65911 43.6907 5.09439 -20.8165 9.68309 -20.5409 20.8099 TIMING: 2714000 CPU: 7071.84, 0.00256878/step Wall: 7071.84, 0.00256878/step, 5.19892 hours remaining, 211.316406 MB of memory in use. ENERGY: 2714000 584.5541 1856.9517 1719.6407 97.1064 -212406.6189 18292.1225 0.0000 0.0000 34596.3271 -155259.9163 300.0373 -189856.2434 -155160.6448 299.0609 -29.4217 -1.9244 563026.6886 3.0956 3.1270 PRESSURE: 2715000 -123.962 -145.777 -160.213 -145.778 -130.697 -28.2847 -160.213 -28.2829 -233.215 GPRESSURE: 2715000 -115.835 -153.757 -135.186 -123.721 -104.628 -51.7132 -151.338 -93.743 -166.476 PRESSAVG: 2715000 2.72473 5.28505 6.04044 5.28508 -10.542 -2.87107 6.04045 -2.87108 7.86435 GPRESSAVG: 2715000 2.69965 5.24154 5.89607 5.38757 -10.6036 -2.88348 6.18098 -2.97589 8.00332 TIMING: 2715000 CPU: 7074.41, 0.00256757/step Wall: 7074.41, 0.00256757/step, 5.19577 hours remaining, 211.316406 MB of memory in use. ENERGY: 2715000 648.1184 1773.2165 1742.6443 100.9190 -212066.9620 17960.2732 0.0000 0.0000 34452.8989 -155388.8917 298.7934 -189841.7906 -155289.9053 299.2203 -162.6247 -128.9795 562363.9261 0.0157 0.0331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2715000 WRITING COORDINATES TO DCD FILE MD.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 -4.90411 9.77436 91.3233 9.77459 -163.199 10.6117 91.3227 10.6123 5.03906 GPRESSURE: 2716000 -25.0482 44.0638 109.147 4.9799 -130.569 -6.58808 116.27 -2.56834 89.9871 PRESSAVG: 2716000 8.48259 17.1878 16.9176 17.1878 10.1381 -29.7445 16.9175 -29.7444 -5.21002 GPRESSAVG: 2716000 8.31894 17.2362 16.7041 17.413 10.219 -29.7091 16.9176 -29.4979 -5.19984 TIMING: 2716000 CPU: 7077.01, 0.0026013/step Wall: 7077.01, 0.0026013/step, 5.2633 hours remaining, 211.445312 MB of memory in use. ENERGY: 2716000 614.5018 1741.3111 1690.3049 102.1361 -212148.4590 18277.6842 0.0000 0.0000 34402.2548 -155320.2660 298.3542 -189722.5209 -155222.5435 299.5597 -54.3546 -21.8767 561860.4661 4.4702 4.4460 LDB: ============= START OF LOAD BALANCING ============== 7081.05 LDB: ============== END OF LOAD BALANCING =============== 7081.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7081.05 LDB: ============= START OF LOAD BALANCING ============== 7081.31 LDB: Largest compute 5795 load 0.022786 is 19.1% of average load 0.119132 LDB: Average compute 0.001335 is 1.1% of average load 0.119132 LDB: TIME 7081.31 LOAD: AVG 0.119132 MAX 0.165449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.219 MB LDB: TIME 7081.31 LOAD: AVG 0.119132 MAX 0.165449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.219 MB LDB: TIME 7081.31 LOAD: AVG 0.119132 MAX 0.165449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7081.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7081.32 PRESSURE: 2717000 -234.928 -56.1567 -164.265 -56.157 -214.282 94.0055 -164.265 94.0037 362.627 GPRESSURE: 2717000 -194.602 33.6905 -142.749 -50.3896 -141.807 100.618 -218.093 76.183 360.375 PRESSAVG: 2717000 -1.4666 -34.287 -1.75684 -34.287 -6.30822 -0.536415 -1.75684 -0.536421 10.3077 GPRESSAVG: 2717000 -1.72103 -34.2122 -1.33858 -34.2336 -6.1834 -0.912721 -2.03055 -0.397711 10.414 TIMING: 2717000 CPU: 7079.59, 0.00258325/step Wall: 7079.59, 0.00258325/step, 5.22605 hours remaining, 211.515625 MB of memory in use. ENERGY: 2717000 595.7863 1805.9540 1718.7877 98.0946 -212273.6972 18043.3466 0.0000 0.0000 34591.2564 -155420.4715 299.9933 -190011.7279 -155330.5032 299.5478 -28.8609 7.9886 561597.5645 0.8443 0.8365 PRESSURE: 2718000 87.2147 75.1933 -184.635 75.1925 -51.4403 -3.44644 -184.635 -3.44562 -27.2875 GPRESSURE: 2718000 132.126 18.2895 -154.398 91.1908 -38.3536 79.0035 -170.97 -112.044 32.9884 PRESSAVG: 2718000 -5.69046 18.8589 -22.1923 18.859 -11.5333 13.642 -22.1923 13.6421 25.3173 GPRESSAVG: 2718000 -5.50436 18.8332 -22.0634 19.0128 -11.7764 14.1105 -22.2122 13.5983 25.2322 TIMING: 2718000 CPU: 7082.16, 0.00256522/step Wall: 7082.16, 0.00256522/step, 5.18888 hours remaining, 211.718750 MB of memory in use. ENERGY: 2718000 558.0126 1750.8346 1725.8563 101.3352 -212003.9027 18131.1242 0.0000 0.0000 34641.9425 -155094.7973 300.4329 -189736.7397 -155004.2069 299.4285 2.8289 42.2537 561279.5073 2.6978 2.6505 PRESSURE: 2719000 57.6225 115.093 122.333 115.092 237.674 -147.839 122.332 -147.838 -139.673 GPRESSURE: 2719000 93.9318 16.1509 73.8644 65.7998 258.773 -164.623 180.418 -72.0828 -99.4041 PRESSAVG: 2719000 25.5481 0.841789 -16.4486 0.841785 -36.6055 -8.76281 -16.4486 -8.76279 6.80263 GPRESSAVG: 2719000 25.5947 0.822529 -16.5332 0.350717 -36.5124 -8.63013 -16.1735 -8.67141 6.80607 TIMING: 2719000 CPU: 7084.73, 0.00256999/step Wall: 7084.73, 0.00256999/step, 5.1978 hours remaining, 211.718750 MB of memory in use. ENERGY: 2719000 593.5135 1723.6081 1737.7729 95.7197 -212134.7736 18256.0336 0.0000 0.0000 34703.9643 -155024.1615 300.9708 -189728.1258 -154927.6223 299.8195 51.8746 84.4335 561281.1697 -1.4183 -1.3705 PRESSURE: 2720000 -21.3774 -109.592 -31.3157 -109.591 -99.4552 -66.603 -31.3152 -66.6033 -8.52447 GPRESSURE: 2720000 26.9657 -150.633 -36.6957 -152.295 -50.8125 -68.2496 -35.3014 -167.641 -16.0817 PRESSAVG: 2720000 4.33908 -0.158217 -34.7529 -0.158154 -40.1929 9.34501 -34.7529 9.34498 35.9659 GPRESSAVG: 2720000 4.13396 -0.178457 -34.7871 0.111413 -40.0362 9.31889 -34.9248 9.22598 35.826 TIMING: 2720000 CPU: 7087.31, 0.00258465/step Wall: 7087.31, 0.00258465/step, 5.22673 hours remaining, 211.718750 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: 2720000 580.8701 1732.7898 1704.7448 89.8428 -211893.5521 17920.1582 0.0000 0.0000 34731.8139 -155133.3324 301.2123 -189865.1463 -155038.6443 300.3139 -43.1190 -13.3095 561188.8482 0.0374 -0.0254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2720000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 7092.82 LDB: ============== END OF LOAD BALANCING =============== 7092.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7092.82 LDB: ============= START OF LOAD BALANCING ============== 7093.08 LDB: Largest compute 5795 load 0.022901 is 19.2% of average load 0.119157 LDB: Average compute 0.001333 is 1.1% of average load 0.119157 LDB: TIME 7093.09 LOAD: AVG 0.119157 MAX 0.163518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.77 MB LDB: TIME 7093.09 LOAD: AVG 0.119157 MAX 0.163518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: TIME 7093.09 LOAD: AVG 0.119157 MAX 0.163518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: ============== END OF LOAD BALANCING =============== 7093.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7093.09 PRESSURE: 2721000 -232.684 136.138 76.2178 136.138 -382.051 -1.83306 76.2169 -1.83239 -194.853 GPRESSURE: 2721000 -216.544 165.054 148.886 8.50557 -336.279 24.4151 -38.0906 -29.8419 -159.909 PRESSAVG: 2721000 30.0394 16.6434 12.1015 16.6434 -23.3464 3.83223 12.1016 3.83228 12.1959 GPRESSAVG: 2721000 30.1318 16.6389 11.7309 16.6014 -23.6317 4.03009 12.3929 3.53248 12.3624 TIMING: 2721000 CPU: 7091.38, 0.00406332/step Wall: 7091.38, 0.00406332/step, 8.21581 hours remaining, 210.746094 MB of memory in use. ENERGY: 2721000 589.0473 1862.1389 1730.5042 93.8771 -211442.2439 17713.8578 0.0000 0.0000 34240.9092 -155211.9093 296.9549 -189452.8186 -155122.2247 299.5122 -269.8628 -237.5773 562548.6448 6.2963 6.2875 PRESSURE: 2722000 185.327 77.4479 -37.8656 77.4467 181.018 -83.8397 -37.8652 -83.8416 -14.6605 GPRESSURE: 2722000 200.208 4.81429 -55.2079 140.386 195.349 -23.3379 18.9125 -89.4501 36.5776 PRESSAVG: 2722000 20.8081 -26.4668 21.4425 -26.4667 2.89805 -2.59774 21.4424 -2.59771 -21.6726 GPRESSAVG: 2722000 20.914 -26.502 21.6646 -26.4802 2.98518 -2.67696 21.0683 -2.43749 -21.9295 TIMING: 2722000 CPU: 7093.95, 0.00257089/step Wall: 7093.95, 0.00257089/step, 5.19749 hours remaining, 210.746094 MB of memory in use. ENERGY: 2722000 600.6357 1852.8351 1741.6887 109.4591 -212261.3998 18422.2378 0.0000 0.0000 34478.5530 -155055.9903 299.0159 -189534.5434 -154958.4867 300.2308 117.2279 144.0449 562239.1272 0.6779 0.6565 PRESSURE: 2723000 5.33456 -52.2136 6.0896 -52.2137 -233.866 45.7834 6.09091 45.7843 3.14983 GPRESSURE: 2723000 62.9741 -159.467 -6.85969 -26.1635 -215.554 82.9047 -63.9536 43.947 19.2712 PRESSAVG: 2723000 22.3711 -2.49567 3.45098 -2.49569 -7.31411 1.94711 3.45101 1.94712 -7.0373 GPRESSAVG: 2723000 22.4303 -2.64703 3.32124 -2.43119 -7.39802 1.64116 3.80721 1.64311 -6.69723 TIMING: 2723000 CPU: 7096.52, 0.00257582/step Wall: 7096.52, 0.00257582/step, 5.20673 hours remaining, 210.746094 MB of memory in use. ENERGY: 2723000 610.7824 1772.9606 1757.4985 111.2105 -211691.1824 17883.9713 0.0000 0.0000 34613.8431 -154940.9159 300.1892 -189554.7590 -154843.2667 300.6238 -75.1273 -44.4362 562625.4197 2.6732 2.7783 PRESSURE: 2724000 -107.404 -64.9142 -133.119 -64.9147 -182.62 99.5483 -133.118 99.5496 -110.095 GPRESSURE: 2724000 -127.572 -98.3586 -98.8866 -109.313 -143.535 157.662 -186.27 45.9923 -21.226 PRESSAVG: 2724000 -8.50843 -13.0032 5.84424 -13.0032 20.8858 5.04274 5.8442 5.04273 -14.824 GPRESSAVG: 2724000 -8.5215 -12.5254 6.37915 -13.0927 21.1668 5.28389 5.47137 5.23771 -15.0087 TIMING: 2724000 CPU: 7099.09, 0.00257049/step Wall: 7099.09, 0.00257049/step, 5.19524 hours remaining, 210.746094 MB of memory in use. ENERGY: 2724000 574.4279 1766.2589 1749.7670 99.4660 -212512.3120 18315.0323 0.0000 0.0000 34438.6131 -155568.7469 298.6695 -190007.3600 -155476.4311 299.5927 -133.3730 -97.4446 562667.5339 -0.8155 -0.7878 LDB: ============= START OF LOAD BALANCING ============== 7103.13 LDB: ============== END OF LOAD BALANCING =============== 7103.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7103.13 LDB: ============= START OF LOAD BALANCING ============== 7103.38 LDB: Largest compute 5795 load 0.023866 is 20.0% of average load 0.119114 LDB: Average compute 0.001343 is 1.1% of average load 0.119114 LDB: TIME 7103.39 LOAD: AVG 0.119114 MAX 0.164147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 7103.39 LOAD: AVG 0.119114 MAX 0.164147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 7103.39 LOAD: AVG 0.119114 MAX 0.164147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 7103.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7103.39 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2725000 WRITING COORDINATES TO RESTART FILE AT STEP 2725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2725000 -315.931 -23.3896 -10.8964 -23.3903 -257.578 52.5454 -10.8969 52.5457 26.3165 GPRESSURE: 2725000 -262.261 8.27664 -50.2518 8.7361 -233.097 64.7271 20.6381 -32.7655 54.2273 PRESSAVG: 2725000 2.29738 -8.14051 28.3393 -8.1405 -6.18935 -6.82622 28.3393 -6.82622 12.4804 GPRESSAVG: 2725000 2.03959 -8.11182 27.9626 -8.20882 -6.20669 -6.68086 28.8062 -6.81686 12.7171 TIMING: 2725000 CPU: 7101.74, 0.00264545/step Wall: 7101.74, 0.00264545/step, 5.34602 hours remaining, 211.894531 MB of memory in use. ENERGY: 2725000 589.2168 1725.4589 1715.8707 106.2312 -211886.4264 17935.2887 0.0000 0.0000 34408.4315 -155405.9286 298.4078 -189814.3601 -155314.8961 298.5820 -182.3976 -147.0437 562856.3096 2.8628 2.8500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2725000 PRESSURE: 2726000 7.45472 145.191 -94.415 145.19 -196.188 -112.641 -94.4141 -112.642 -281.349 GPRESSURE: 2726000 39.7564 168.023 -67.8103 143.456 -171.525 -116.87 -143.254 -89.7329 -253.661 PRESSAVG: 2726000 25.2579 16.9413 -16.2569 16.9413 -29.4096 -1.08013 -16.2568 -1.08009 -14.6977 GPRESSAVG: 2726000 25.0093 16.9493 -15.9778 17.2481 -29.4493 -1.32657 -16.4013 -1.03459 -14.2787 TIMING: 2726000 CPU: 7104.31, 0.00256978/step Wall: 7104.31, 0.00256978/step, 5.19238 hours remaining, 211.894531 MB of memory in use. ENERGY: 2726000 631.1717 1801.2486 1708.0980 110.0655 -211930.1592 17954.6768 0.0000 0.0000 34806.6960 -154918.2026 301.8617 -189724.8986 -154827.0489 299.6648 -156.6940 -128.4764 561952.0204 -6.2831 -6.2396 PRESSURE: 2727000 -61.8106 87.3934 -132.562 87.3923 -28.0451 -56.299 -132.561 -56.3001 188.535 GPRESSURE: 2727000 -71.4638 89.1391 -250.289 135.596 32.5903 36.8636 -105.181 -77.2442 238.936 PRESSAVG: 2727000 11.6503 25.6727 -0.080542 25.6727 -35.3874 5.19201 -0.0805108 5.19207 10.2722 GPRESSAVG: 2727000 11.8404 25.6173 -0.0402087 25.9476 -35.1638 4.80426 0.108612 5.25679 10.1002 TIMING: 2727000 CPU: 7106.88, 0.0025674/step Wall: 7106.88, 0.0025674/step, 5.18687 hours remaining, 211.894531 MB of memory in use. ENERGY: 2727000 577.4061 1840.2091 1740.2589 99.3295 -212166.9014 18308.3142 0.0000 0.0000 34666.2543 -154935.1293 300.6437 -189601.3836 -154844.9965 300.5504 32.8930 66.6874 562317.9308 -4.4883 -4.4078 PRESSURE: 2728000 -140.491 171.956 14.8358 171.958 -148.228 -98.6201 14.8345 -98.6192 -181.269 GPRESSURE: 2728000 -88.559 171.923 36.6074 173.054 -157.835 -173.549 54.4148 -126.218 -123.047 PRESSAVG: 2728000 -19.9541 -36.4644 29.522 -36.4643 25.4422 -1.904 29.522 -1.90402 0.00141386 GPRESSAVG: 2728000 -19.5856 -36.0033 29.4908 -36.9862 25.3695 -1.34895 29.4164 -2.09361 -0.0354399 TIMING: 2728000 CPU: 7109.44, 0.00256843/step Wall: 7109.44, 0.00256843/step, 5.18824 hours remaining, 211.894531 MB of memory in use. ENERGY: 2728000 599.9324 1795.1283 1724.1231 91.9430 -212330.8451 18007.4179 0.0000 0.0000 34583.6274 -155528.6729 299.9272 -190112.3003 -155435.5528 299.5453 -156.6626 -123.1470 561984.5417 1.8298 1.9161 LDB: ============= START OF LOAD BALANCING ============== 7113.48 LDB: ============== END OF LOAD BALANCING =============== 7113.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7113.48 LDB: ============= START OF LOAD BALANCING ============== 7113.74 LDB: Largest compute 5795 load 0.022201 is 18.6% of average load 0.119087 LDB: Average compute 0.001335 is 1.1% of average load 0.119087 LDB: TIME 7113.74 LOAD: AVG 0.119087 MAX 0.163956 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 7113.74 LOAD: AVG 0.119087 MAX 0.163956 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: TIME 7113.74 LOAD: AVG 0.119087 MAX 0.163956 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: ============== END OF LOAD BALANCING =============== 7113.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7113.75 PRESSURE: 2729000 -113.844 -20.511 19.0776 -20.5106 -54.0183 -13.272 19.0773 -13.2715 30.7111 GPRESSURE: 2729000 -65.4906 -31.9767 -7.09014 9.83153 -24.1981 -92.1023 40.9643 -4.74566 47.3643 PRESSAVG: 2729000 11.6556 -9.03428 2.75606 -9.03429 -29.0301 7.75603 2.75607 7.75607 29.6666 GPRESSAVG: 2729000 11.4238 -9.53234 2.66214 -8.45441 -28.9676 7.33365 3.06976 7.75978 29.4528 TIMING: 2729000 CPU: 7112.02, 0.00257985/step Wall: 7112.02, 0.00257985/step, 5.21057 hours remaining, 211.824219 MB of memory in use. ENERGY: 2729000 598.7277 1733.7010 1717.1625 99.2980 -212361.0133 18161.2560 0.0000 0.0000 34515.8860 -155534.9820 299.3397 -190050.8680 -155436.2445 298.6219 -45.7171 -14.1081 561175.9716 4.0974 3.9697 WRITING COORDINATES TO DCD FILE MD.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 -404.312 -74.4716 -109.038 -74.4715 5.58354 -9.12774 -109.038 -9.12844 22.5876 GPRESSURE: 2730000 -299.636 -68.6923 -30.358 -88.6141 -13.2126 75.5919 -216.036 24.6375 34.9689 PRESSAVG: 2730000 -6.08019 13.6727 6.35919 13.6727 -12.9415 -5.34654 6.35916 -5.34653 9.89862 GPRESSAVG: 2730000 -5.67266 13.7492 6.88086 13.449 -13.1693 -4.65417 6.39327 -5.68501 9.8262 TIMING: 2730000 CPU: 7114.73, 0.00270873/step Wall: 7114.73, 0.00270873/step, 5.47014 hours remaining, 211.894531 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: 2730000 585.1088 1732.9961 1736.7247 108.1428 -212331.2625 17929.2099 0.0000 0.0000 34359.5019 -155879.5783 297.9834 -190239.0802 -155786.1161 298.1076 -125.3802 -92.6266 561940.8567 -3.0410 -3.0052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2730000 PRESSURE: 2731000 -86.9272 -73.6302 -44.5895 -73.6319 -381.221 147.158 -44.589 147.158 -66.8757 GPRESSURE: 2731000 -26.4758 -60.7566 -143.609 -17.1377 -360.847 273.176 56.4933 108.615 -39.4494 PRESSAVG: 2731000 -40.4588 -7.42538 -48.3892 -7.42535 26.0075 -0.399869 -48.3892 -0.399861 16.5964 GPRESSAVG: 2731000 -40.5047 -7.44216 -48.4707 -7.27233 26.425 -0.578745 -48.5941 -0.124809 16.48 TIMING: 2731000 CPU: 7117.31, 0.00257284/step Wall: 7117.31, 0.00257284/step, 5.19499 hours remaining, 211.894531 MB of memory in use. ENERGY: 2731000 607.5987 1792.1517 1713.7084 99.8166 -212198.7898 17968.9055 0.0000 0.0000 34343.0855 -155673.5234 297.8410 -190016.6089 -155578.4427 297.9853 -178.3414 -142.2574 562645.4922 0.7150 0.8001 PRESSURE: 2732000 -226.314 11.7805 8.86298 11.7806 -281.847 47.1966 8.86275 47.1981 -268.526 GPRESSURE: 2732000 -207.172 -44.1117 -38.0109 71.8017 -267.253 64.3507 -55.3305 115.018 -204.13 PRESSAVG: 2732000 22.367 3.38965 -1.53148 3.38963 0.062246 12.3065 -1.53151 12.3066 -1.77639 GPRESSAVG: 2732000 22.1508 3.76108 -2.05902 3.31223 -0.156062 12.6418 -1.40808 12.011 -1.46764 TIMING: 2732000 CPU: 7119.87, 0.00256196/step Wall: 7119.87, 0.00256196/step, 5.17232 hours remaining, 211.894531 MB of memory in use. ENERGY: 2732000 619.1204 1775.3588 1744.2665 111.2333 -212069.4338 17907.8728 0.0000 0.0000 34417.0584 -155494.5237 298.4826 -189911.5821 -155395.3286 298.8838 -258.8958 -226.1851 560854.9279 6.8843 6.8424 LDB: ============= START OF LOAD BALANCING ============== 7123.9 LDB: ============== END OF LOAD BALANCING =============== 7123.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7123.9 LDB: ============= START OF LOAD BALANCING ============== 7124.16 LDB: Largest compute 5795 load 0.022487 is 18.9% of average load 0.119128 LDB: Average compute 0.001331 is 1.1% of average load 0.119128 LDB: TIME 7124.17 LOAD: AVG 0.119128 MAX 0.16249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.805 MB LDB: TIME 7124.17 LOAD: AVG 0.119128 MAX 0.16249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: TIME 7124.17 LOAD: AVG 0.119128 MAX 0.16249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: ============== END OF LOAD BALANCING =============== 7124.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7124.17 PRESSURE: 2733000 347.767 67.2258 -102.931 67.2257 147.892 27.1593 -102.931 27.1584 40.6203 GPRESSURE: 2733000 364.617 -18.0806 -58.7294 122.99 130.881 24.2037 -123.586 49.0589 120.173 PRESSAVG: 2733000 3.97956 -11.8827 -9.10106 -11.8827 -22.3484 -14.2343 -9.10103 -14.2343 17.8087 GPRESSAVG: 2733000 4.11041 -12.4138 -8.80124 -11.7071 -22.3421 -14.5244 -8.88119 -14.4371 17.8333 TIMING: 2733000 CPU: 7122.45, 0.00258491/step Wall: 7122.45, 0.00258491/step, 5.21793 hours remaining, 211.312500 MB of memory in use. ENERGY: 2733000 607.9441 1804.7875 1766.2671 98.3812 -212725.6042 18693.4141 0.0000 0.0000 34598.1649 -155156.6453 300.0532 -189754.8102 -155061.2235 299.4101 178.7598 205.2239 562787.0115 -0.1867 -0.1328 PRESSURE: 2734000 -100.396 -69.4087 64.1329 -69.407 -134.742 61.0317 64.1343 61.0319 -126.396 GPRESSURE: 2734000 -0.203416 -129.586 39.4514 17.096 -192.739 114.153 78.9294 1.40205 -72.0676 PRESSAVG: 2734000 -6.87067 -14.8324 -11.6147 -14.8324 0.374478 4.38362 -11.6148 4.38365 -8.67735 GPRESSAVG: 2734000 -6.87954 -14.5999 -11.4854 -15.3717 0.324818 4.63583 -11.9506 4.70105 -8.69733 TIMING: 2734000 CPU: 7125.01, 0.00255934/step Wall: 7125.01, 0.00255934/step, 5.16561 hours remaining, 211.511719 MB of memory in use. ENERGY: 2734000 599.9653 1782.5664 1737.0132 93.8687 -212327.7595 18111.6786 0.0000 0.0000 34652.7040 -155349.9632 300.5262 -190002.6672 -155256.8310 299.4819 -120.5114 -88.3368 562166.4450 -5.0578 -5.0840 WRITING COORDINATES TO DCD FILE MD.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: 2735000 -310.083 -60.4545 -47.7142 -60.4547 -36.2115 88.2101 -47.7142 88.2107 31.8413 GPRESSURE: 2735000 -212.025 -31.3245 -80.7963 -147.987 27.5768 32.006 -77.1248 92.1531 -13.2999 PRESSAVG: 2735000 -15.3819 -21.7765 -35.9736 -21.7765 -2.07221 6.40215 -35.9736 6.40213 21.6114 GPRESSAVG: 2735000 -15.2857 -21.7024 -36.1575 -21.9027 -2.1702 6.19444 -35.6978 6.43227 21.488 TIMING: 2735000 CPU: 7127.6, 0.00258836/step Wall: 7127.6, 0.00258836/step, 5.22345 hours remaining, 211.511719 MB of memory in use. ENERGY: 2735000 564.1974 1750.1483 1773.5864 101.9420 -212646.3460 18304.4767 0.0000 0.0000 34605.1797 -155546.8156 300.1141 -190151.9953 -155455.9401 299.1588 -104.8178 -65.9161 562563.8335 1.3858 1.3440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2735000 PRESSURE: 2736000 -146.73 92.5641 6.92962 92.5636 -164.236 62.3167 6.92929 62.3173 -45.8354 GPRESSURE: 2736000 -101.037 131.831 63.7972 129.711 -156.776 118.636 -36.1056 42.6371 3.29005 PRESSAVG: 2736000 29.0856 -6.40622 7.29391 -6.40624 -0.0590754 -27.5849 7.29388 -27.5849 -28.0413 GPRESSAVG: 2736000 29.0883 -6.83532 6.89329 -5.43339 0.202653 -27.3567 7.41471 -27.6137 -28.0795 TIMING: 2736000 CPU: 7130.17, 0.00256629/step Wall: 7130.17, 0.00256629/step, 5.17821 hours remaining, 211.511719 MB of memory in use. ENERGY: 2736000 618.9157 1735.6312 1732.1639 107.3729 -212912.9999 18372.6501 0.0000 0.0000 34416.9544 -155929.3116 298.4817 -190346.2661 -155833.2804 298.0036 -118.9338 -84.8410 560733.2549 0.3284 0.4038 LDB: ============= START OF LOAD BALANCING ============== 7134.2 LDB: ============== END OF LOAD BALANCING =============== 7134.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7134.2 LDB: ============= START OF LOAD BALANCING ============== 7134.46 LDB: Largest compute 5786 load 0.022187 is 18.6% of average load 0.119146 LDB: Average compute 0.001328 is 1.1% of average load 0.119146 LDB: TIME 7134.46 LOAD: AVG 0.119146 MAX 0.163095 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.512 MB LDB: TIME 7134.46 LOAD: AVG 0.119146 MAX 0.163095 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: TIME 7134.46 LOAD: AVG 0.119146 MAX 0.163095 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: ============== END OF LOAD BALANCING =============== 7134.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7134.47 PRESSURE: 2737000 82.7891 -84.6544 20.1033 -84.6545 -316.322 -61.0909 20.1031 -61.0932 -47.546 GPRESSURE: 2737000 127.833 -32.0875 4.88448 -138.172 -301.2 40.9454 98.6957 -88.528 -3.79525 PRESSAVG: 2737000 26.7648 -14.5351 3.16463 -14.5351 -32.6752 11.5013 3.16467 11.5013 9.11665 GPRESSAVG: 2737000 26.7769 -14.154 3.16068 -15.0917 -32.7806 11.1621 3.25986 11.7129 9.34508 TIMING: 2737000 CPU: 7132.74, 0.00257855/step Wall: 7132.74, 0.00257855/step, 5.20222 hours remaining, 211.828125 MB of memory in use. ENERGY: 2737000 592.6165 1773.8868 1749.0877 109.0262 -212283.2161 18081.3879 0.0000 0.0000 34504.9761 -155472.2349 299.2450 -189977.2110 -155373.5774 298.4733 -93.6931 -59.0540 561501.6996 1.0688 1.1138 PRESSURE: 2738000 -268.705 -93.9308 -154.959 -93.9295 1.66449 97.4065 -154.959 97.4052 -64.2647 GPRESSURE: 2738000 -197.84 -166.939 -211.644 -155.626 16.6018 63.5141 -122.451 95.7429 -56.7449 PRESSAVG: 2738000 -13.198 -30.9931 -3.30483 -30.9931 2.49148 -6.72968 -3.30485 -6.72964 15.1437 GPRESSAVG: 2738000 -13.4715 -31.188 -3.16005 -30.773 2.66725 -6.81488 -3.49123 -6.92902 15.3398 TIMING: 2738000 CPU: 7135.31, 0.00256087/step Wall: 7135.31, 0.00256087/step, 5.16584 hours remaining, 211.828125 MB of memory in use. ENERGY: 2738000 607.8517 1781.2638 1732.7316 101.4512 -212189.9346 18128.1004 0.0000 0.0000 34401.1630 -155437.3728 298.3447 -189838.5358 -155341.5431 298.6051 -110.4351 -79.3277 561129.7616 1.4790 1.5118 PRESSURE: 2739000 -195.407 -170.99 97.9724 -170.989 -128.99 69.2951 97.9726 69.2951 -8.06414 GPRESSURE: 2739000 -140.192 -208.417 108.472 -80.0154 -136.712 93.7049 137.221 35.453 38.793 PRESSAVG: 2739000 -5.82885 -6.83009 13.0664 -6.83005 22.4506 -6.23008 13.0664 -6.23002 0.311655 GPRESSAVG: 2739000 -5.35663 -6.59348 13.5018 -7.37455 22.301 -6.64307 12.9371 -5.87447 -0.261973 TIMING: 2739000 CPU: 7137.87, 0.00256177/step Wall: 7137.87, 0.00256177/step, 5.16696 hours remaining, 211.828125 MB of memory in use. ENERGY: 2739000 605.6361 1832.1185 1741.7705 108.6181 -212297.9123 18304.2071 0.0000 0.0000 34510.2807 -155195.2812 299.2911 -189705.5619 -155109.7231 299.5774 -110.8202 -79.3706 560818.7026 5.6445 5.5608 PRESSURE: 2740000 192.834 41.6045 -133.186 41.605 11.2151 17.3279 -133.187 17.3266 -6.78429 GPRESSURE: 2740000 155.082 -32.5381 -147.207 144.275 70.193 -4.86145 -131.953 -7.40573 63.0873 PRESSAVG: 2740000 -0.127006 -30.4446 -15.862 -30.4446 6.66922 5.85763 -15.862 5.85758 -23.5132 GPRESSAVG: 2740000 -0.353829 -30.6355 -16.0316 -29.881 6.74931 6.05357 -16.122 5.53106 -23.1555 TIMING: 2740000 CPU: 7140.43, 0.00256413/step Wall: 7140.43, 0.00256413/step, 5.171 hours remaining, 211.828125 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: 2740000 597.4275 1769.0467 1732.0785 107.0976 -212743.2464 18518.8055 0.0000 0.0000 34578.9986 -155439.7920 299.8870 -190018.7906 -155339.0286 299.3745 65.7548 96.1207 561781.8642 -5.6570 -5.5867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2740000 WRITING COORDINATES TO DCD FILE MD.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 ============== 7144.51 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7144.51 LDB: =============== DONE WITH MIGRATION ================ 7144.51 LDB: ============= START OF LOAD BALANCING ============== 7144.77 LDB: Largest compute 5795 load 0.022179 is 18.6% of average load 0.119145 LDB: Average compute 0.001330 is 1.1% of average load 0.119145 LDB: TIME 7144.77 LOAD: AVG 0.119145 MAX 0.163755 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 7144.77 LOAD: AVG 0.119145 MAX 0.163755 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.438 MB LDB: TIME 7144.77 LOAD: AVG 0.119145 MAX 0.163755 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.438 MB LDB: ============== END OF LOAD BALANCING =============== 7144.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7144.78 PRESSURE: 2741000 -53.3434 134.568 23.5151 134.567 300.655 180.856 23.5142 180.856 142.346 GPRESSURE: 2741000 24.3647 83.9086 74.2073 175.986 312.77 120.839 -6.80459 253.245 165.735 PRESSAVG: 2741000 -1.02297 16.4888 -27.9929 16.4888 -15.6 22.5865 -27.9929 22.5865 27.2713 GPRESSAVG: 2741000 -0.934091 16.4977 -27.9483 16.738 -15.5741 22.2769 -27.8018 22.7242 27.0596 TIMING: 2741000 CPU: 7143.06, 0.00262781/step Wall: 7143.06, 0.00262781/step, 5.29868 hours remaining, 211.515625 MB of memory in use. ENERGY: 2741000 573.3735 1791.9338 1740.0387 109.5266 -212817.5431 18457.5410 0.0000 0.0000 34305.2356 -155839.8940 297.5128 -190145.1295 -155745.5991 297.9943 129.8860 167.6231 560328.1219 3.5494 3.5171 PRESSURE: 2742000 -50.3861 -104.409 -199.449 -104.408 -262.795 120.926 -199.45 120.926 136.625 GPRESSURE: 2742000 -33.4089 -125.539 -211.391 -59.7233 -238.291 147.446 -161.536 146.511 189.11 PRESSAVG: 2742000 -28.5602 2.24805 34.933 2.24806 15.8393 7.69595 34.933 7.696 15.0309 GPRESSAVG: 2742000 -28.4416 2.16829 34.9371 2.24738 15.6227 7.82855 34.9926 7.49052 14.9222 TIMING: 2742000 CPU: 7145.62, 0.00256041/step Wall: 7145.62, 0.00256041/step, 5.16207 hours remaining, 211.585938 MB of memory in use. ENERGY: 2742000 547.7738 1777.3038 1728.3046 112.1826 -212222.5862 18069.2416 0.0000 0.0000 34480.3143 -155507.4655 299.0312 -189987.7798 -155418.1416 298.2968 -58.8520 -27.5296 561620.0995 0.7700 0.7011 PRESSURE: 2743000 50.5743 -54.9649 25.2132 -54.9642 -375.711 -42.3972 25.2148 -42.3969 -165.598 GPRESSURE: 2743000 87.2069 -107.624 -31.0279 -99.0107 -352.341 -168.364 13.7021 22.4508 -129.491 PRESSAVG: 2743000 28.5441 -2.53182 31.6848 -2.53182 -19.181 22.3396 31.6849 22.3396 -3.99418 GPRESSAVG: 2743000 28.3432 -2.41337 31.353 -2.47947 -19.0444 22.4633 31.9942 22.9403 -3.88864 TIMING: 2743000 CPU: 7148.18, 0.00256125/step Wall: 7148.18, 0.00256125/step, 5.16305 hours remaining, 211.585938 MB of memory in use. ENERGY: 2743000 624.5392 1737.2875 1722.6363 114.5308 -212185.0375 18149.5422 0.0000 0.0000 34358.8217 -155477.6798 297.9775 -189836.5015 -155382.7915 299.2053 -163.5783 -131.5417 561370.3379 1.7896 1.8034 PRESSURE: 2744000 96.5693 -57.1376 -76.261 -57.1378 89.537 -206.954 -76.2598 -206.955 34.8811 GPRESSURE: 2744000 112.536 -60.0017 -23.3883 -43.6215 104.579 -170.126 -174.873 -251.619 99.9546 PRESSAVG: 2744000 12.1807 -0.54043 23.5828 -0.540409 11.4161 -4.6005 23.5828 -4.60051 -14.4995 GPRESSAVG: 2744000 12.2801 -0.144012 23.8553 -0.864211 11.2264 -5.10317 23.0814 -4.50611 -14.3295 TIMING: 2744000 CPU: 7150.75, 0.00256895/step Wall: 7150.75, 0.00256895/step, 5.17786 hours remaining, 211.585938 MB of memory in use. ENERGY: 2744000 630.7341 1751.6798 1726.8505 109.8529 -212552.4832 18393.1248 0.0000 0.0000 34561.5250 -155378.7160 299.7355 -189940.2411 -155289.8809 299.0295 73.6625 105.6896 562234.5988 3.0324 3.0590 LDB: ============= START OF LOAD BALANCING ============== 7154.79 LDB: ============== END OF LOAD BALANCING =============== 7154.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7154.79 LDB: ============= START OF LOAD BALANCING ============== 7155.05 LDB: Largest compute 5786 load 0.021947 is 18.4% of average load 0.119156 LDB: Average compute 0.001333 is 1.1% of average load 0.119156 LDB: TIME 7155.05 LOAD: AVG 0.119156 MAX 0.161704 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 7155.06 LOAD: AVG 0.119156 MAX 0.161704 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: TIME 7155.06 LOAD: AVG 0.119156 MAX 0.161704 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: ============== END OF LOAD BALANCING =============== 7155.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7155.06 PRESSURE: 2745000 79.7498 -1.30777 -36.1824 -1.30733 191.044 31.9436 -36.1826 31.9421 275.918 GPRESSURE: 2745000 113.857 -102.516 -30.3671 -16.5733 236.573 41.878 0.885082 2.06623 295.84 PRESSAVG: 2745000 4.11811 -0.446406 9.68764 -0.446382 -2.63322 -29.2242 9.68763 -29.2242 8.67475 GPRESSAVG: 2745000 4.22888 -0.469366 9.51369 -0.186847 -2.53128 -28.8981 10.2908 -29.3226 8.54346 TIMING: 2745000 CPU: 7153.36, 0.00260508/step Wall: 7153.36, 0.00260508/step, 5.24996 hours remaining, 212.289062 MB of memory in use. ENERGY: 2745000 586.1052 1829.4913 1747.5493 98.4724 -212536.0849 18514.9338 0.0000 0.0000 34246.3805 -155513.1525 297.0024 -189759.5330 -155413.5414 298.6448 182.2371 215.4235 560438.9116 3.3865 3.4137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2745000 WRITING COORDINATES TO DCD FILE MD.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 -179.903 -85.4298 -60.8775 -85.4296 27.7243 44.797 -60.879 44.7983 329.159 GPRESSURE: 2746000 -83.3673 -79.8277 -73.4039 -75.232 90.1716 -21.2973 14.011 118.538 272.941 PRESSAVG: 2746000 11.4873 -31.1655 4.02697 -31.1655 -0.469855 13.7144 4.02698 13.7144 10.3617 GPRESSAVG: 2746000 11.2207 -31.38 3.86596 -31.3208 -0.482127 13.1422 4.18335 13.9397 10.537 TIMING: 2746000 CPU: 7156, 0.00264067/step Wall: 7156, 0.00264067/step, 5.32096 hours remaining, 212.613281 MB of memory in use. ENERGY: 2746000 622.6432 1781.5555 1735.4062 96.6429 -212590.7496 18511.1317 0.0000 0.0000 34474.3373 -155369.0328 298.9793 -189843.3701 -155269.3383 298.7772 58.9934 93.2486 562078.9156 7.1264 7.0919 PRESSURE: 2747000 -157.771 11.4688 94.0459 11.4695 -196.512 -37.7941 94.0459 -37.7932 -69.7952 GPRESSURE: 2747000 -143.155 27.8117 109.283 9.9933 -141.79 27.5169 85.9559 -83.9793 -48.1155 PRESSAVG: 2747000 6.78057 -4.09273 18.6715 -4.09271 -10.6199 -15.7708 18.6716 -15.7707 3.54092 GPRESSAVG: 2747000 6.69058 -4.15763 18.8531 -3.75968 -10.685 -15.3381 18.6436 -16.0576 3.65881 TIMING: 2747000 CPU: 7158.56, 0.00256091/step Wall: 7158.56, 0.00256091/step, 5.15952 hours remaining, 212.613281 MB of memory in use. ENERGY: 2747000 609.3365 1842.1061 1754.4745 108.0470 -212380.2648 18144.3930 0.0000 0.0000 34538.6897 -155383.2180 299.5374 -189921.9077 -155289.1929 298.6033 -141.3593 -111.0202 562628.2996 -0.0995 -0.1119 PRESSURE: 2748000 -71.2139 11.8193 69.0028 11.8183 -94.3675 -22.7562 69.0025 -22.7569 -177.902 GPRESSURE: 2748000 -59.5211 76.2726 136.851 -0.609343 -63.2768 -100.143 24.2652 -24.0745 -125.805 PRESSAVG: 2748000 -8.01854 15.0369 -2.21552 15.0369 46.312 -22.5617 -2.21552 -22.5617 -15.6274 GPRESSAVG: 2748000 -8.25988 15.2321 -2.53566 14.8443 46.5808 -22.7768 -2.50808 -21.8542 -15.6116 TIMING: 2748000 CPU: 7161.13, 0.00256871/step Wall: 7161.13, 0.00256871/step, 5.17453 hours remaining, 212.613281 MB of memory in use. ENERGY: 2748000 616.5166 1785.2153 1711.7197 110.4969 -212155.1806 18046.2504 0.0000 0.0000 34404.1138 -155480.8680 298.3703 -189884.9818 -155387.4849 298.8854 -114.4943 -82.8676 562687.0782 7.5554 7.5698 LDB: ============= START OF LOAD BALANCING ============== 7165.16 LDB: ============== END OF LOAD BALANCING =============== 7165.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7165.16 LDB: ============= START OF LOAD BALANCING ============== 7165.42 LDB: Largest compute 5795 load 0.023291 is 19.6% of average load 0.119122 LDB: Average compute 0.001333 is 1.1% of average load 0.119122 LDB: TIME 7165.42 LOAD: AVG 0.119122 MAX 0.162274 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 7165.42 LOAD: AVG 0.119122 MAX 0.162274 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 7165.42 LOAD: AVG 0.119122 MAX 0.162274 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: ============== END OF LOAD BALANCING =============== 7165.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7165.43 PRESSURE: 2749000 -52.1587 23.5237 6.10189 23.5238 134.423 -53.7853 6.10298 -53.7845 534.931 GPRESSURE: 2749000 7.55032 58.9088 -13.0624 -80.8473 172.04 -23.5185 -46.2665 -86.12 530.639 PRESSAVG: 2749000 -47.6938 0.798368 6.62841 0.798368 13.459 39.809 6.6284 39.809 24.7025 GPRESSAVG: 2749000 -47.5556 1.09403 7.13514 0.912897 13.7295 40.0419 6.49099 39.0631 24.6132 TIMING: 2749000 CPU: 7163.7, 0.00257918/step Wall: 7163.7, 0.00257918/step, 5.1949 hours remaining, 211.257812 MB of memory in use. ENERGY: 2749000 637.6053 1792.7584 1746.2110 99.9903 -213015.9382 18672.4642 0.0000 0.0000 34592.6489 -155474.2600 300.0054 -190066.9089 -155388.4492 299.2808 205.7317 236.7430 559957.1586 -3.1774 -3.0710 WRITING COORDINATES TO DCD FILE MD.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 39.1294 -51.534 -125.263 -51.5336 171.069 -87.7627 -125.263 -87.7635 -248.589 GPRESSURE: 2750000 94.0658 -58.625 -119.056 -84.7054 143.418 -75.0299 -145.586 -34.8931 -182.989 PRESSAVG: 2750000 -4.74742 1.5565 -29.9208 1.55651 5.81936 11.5761 -29.9208 11.5761 17.9286 GPRESSAVG: 2750000 -4.63717 1.63702 -29.7834 1.25867 5.63591 11.6012 -29.911 11.9034 17.9952 TIMING: 2750000 CPU: 7166.29, 0.00258748/step Wall: 7166.29, 0.00258748/step, 5.21089 hours remaining, 211.257812 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: 2750000 611.0243 1813.3662 1740.6971 101.7006 -212526.9301 18246.9934 0.0000 0.0000 34508.9147 -155504.2339 299.2792 -190013.1486 -155407.5329 298.8383 -12.7969 18.1648 560886.3755 6.3335 6.3313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750000 PRESSURE: 2751000 60.2769 13.6992 62.8067 13.6986 174.257 74.5837 62.806 74.5838 -70.4056 GPRESSURE: 2751000 101.816 -61.2815 -32.0957 -2.28579 205.227 104.426 112.222 65.2054 -40.7661 PRESSAVG: 2751000 3.58844 14.7443 -12.7498 14.7443 32.1535 -7.32652 -12.7498 -7.32654 -55.897 GPRESSAVG: 2751000 3.39556 14.5686 -12.5721 14.8544 32.0545 -7.36166 -12.6619 -7.16401 -55.4897 TIMING: 2751000 CPU: 7168.86, 0.00256892/step Wall: 7168.86, 0.00256892/step, 5.1728 hours remaining, 211.257812 MB of memory in use. ENERGY: 2751000 632.1891 1775.3510 1748.9075 116.4549 -212396.8447 18256.2464 0.0000 0.0000 34501.3412 -155366.3546 299.2135 -189867.6958 -155274.7786 298.8435 54.7096 88.7590 560239.3029 -6.7184 -6.6799 PRESSURE: 2752000 -200.101 -97.3099 -8.01668 -97.3092 -230.184 -109.41 -8.01588 -109.41 -129.517 GPRESSURE: 2752000 -203.884 -122.135 47.3943 -97.3999 -236.638 -102.035 -96.8613 -105.682 -27.8131 PRESSAVG: 2752000 10.4955 -26.2175 4.22606 -26.2175 1.40237 32.8549 4.22607 32.8549 -11.0508 GPRESSAVG: 2752000 10.6756 -26.3116 4.33756 -26.1892 1.06609 32.5153 4.38295 32.9885 -11.0321 TIMING: 2752000 CPU: 7171.42, 0.00255817/step Wall: 7171.42, 0.00255817/step, 5.15045 hours remaining, 211.257812 MB of memory in use. ENERGY: 2752000 592.9131 1830.5184 1723.5205 105.7551 -212168.9169 18029.2527 0.0000 0.0000 34580.0124 -155306.9448 299.8958 -189886.9571 -155207.6247 298.8842 -186.6005 -156.1116 563038.8715 0.2824 0.2365 LDB: ============= START OF LOAD BALANCING ============== 7175.46 LDB: ============== END OF LOAD BALANCING =============== 7175.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7175.46 LDB: ============= START OF LOAD BALANCING ============== 7175.72 LDB: Largest compute 5786 load 0.023384 is 19.6% of average load 0.119107 LDB: Average compute 0.001336 is 1.1% of average load 0.119107 LDB: TIME 7175.72 LOAD: AVG 0.119107 MAX 0.162649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.77 MB LDB: TIME 7175.72 LOAD: AVG 0.119107 MAX 0.162649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: TIME 7175.72 LOAD: AVG 0.119107 MAX 0.162649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7175.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7175.73 PRESSURE: 2753000 -103.031 11.4321 -145.38 11.4323 -43.1569 -57.4781 -145.38 -57.4772 72.8339 GPRESSURE: 2753000 -68.9713 -17.2744 -83.4984 59.8738 25.0779 10.1176 -86.431 -148.015 67.1506 PRESSAVG: 2753000 10.6248 14.343 6.71053 14.343 15.8149 13.3048 6.71056 13.3048 -16.0456 GPRESSAVG: 2753000 10.4532 14.1849 6.69315 14.7528 15.9434 13.7569 6.71718 13.0745 -16.1426 TIMING: 2753000 CPU: 7174, 0.00257838/step Wall: 7174, 0.00257838/step, 5.19043 hours remaining, 213.179688 MB of memory in use. ENERGY: 2753000 640.2761 1785.9082 1734.7203 97.3368 -212614.1997 18365.3853 0.0000 0.0000 34561.2403 -155429.3328 299.7330 -189990.5731 -155338.4968 298.8334 -24.4514 7.7524 561766.6394 3.4647 3.4180 PRESSURE: 2754000 -242.783 206.049 -161.348 206.049 -81.7292 82.8437 -161.349 82.8447 -159.042 GPRESSURE: 2754000 -272.859 160.786 -115.768 214.771 -33.1693 5.74963 -84.0122 148.558 -87.8511 PRESSAVG: 2754000 -16.4263 -1.79355 11.2798 -1.79355 -36.4974 12.8729 11.2799 12.873 42.273 GPRESSAVG: 2754000 -16.6678 -1.10195 11.2547 -2.68304 -36.3828 12.9525 11.598 12.7701 42.3824 TIMING: 2754000 CPU: 7176.56, 0.00256183/step Wall: 7176.56, 0.00256183/step, 5.1564 hours remaining, 213.378906 MB of memory in use. ENERGY: 2754000 607.1647 1745.5856 1721.2931 107.5275 -212590.9181 18260.7839 0.0000 0.0000 34451.5645 -155696.9988 298.7818 -190148.5633 -155601.2919 298.6051 -161.1848 -131.2930 561837.6714 -3.5502 -3.5561 PRESSURE: 2755000 272.039 1.45755 -98.4485 1.45683 28.1125 126.601 -98.4482 126.6 122.077 GPRESSURE: 2755000 261.337 -53.3029 -66.2714 99.6471 73.4637 159.57 -77.7415 161.201 174.361 PRESSAVG: 2755000 -2.19891 12.3073 7.90158 12.3074 18.295 -10.1644 7.90161 -10.1643 -3.69102 GPRESSAVG: 2755000 -1.82313 11.8406 7.92034 12.7852 18.2285 -10.2204 7.72265 -10.1991 -3.95825 TIMING: 2755000 CPU: 7179.12, 0.00256142/step Wall: 7179.12, 0.00256142/step, 5.15486 hours remaining, 213.378906 MB of memory in use. ENERGY: 2755000 588.8879 1854.5342 1729.6660 103.7263 -212488.2718 18616.3827 0.0000 0.0000 34486.8770 -155108.1978 299.0881 -189595.0748 -155017.7165 298.7039 140.7428 169.7209 563944.5413 4.1350 4.1490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2755000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2755000 WRITING COORDINATES TO RESTART FILE AT STEP 2755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2756000 -195.853 17.6898 -208.844 17.6894 -256.199 -181.132 -208.843 -181.132 -110.889 GPRESSURE: 2756000 -268.608 71.1975 -230.364 -47.648 -136.705 -121.923 -158.115 -225.426 -50.819 PRESSAVG: 2756000 11.6954 -17.8138 5.64455 -17.8139 -3.79529 12.4323 5.64454 12.4322 -28.0057 GPRESSAVG: 2756000 11.4634 -18.0651 5.58108 -17.8436 -3.97458 12.9839 5.72905 11.7622 -27.8045 TIMING: 2756000 CPU: 7181.76, 0.0026407/step Wall: 7181.76, 0.0026407/step, 5.31368 hours remaining, 213.378906 MB of memory in use. ENERGY: 2756000 599.1161 1836.0380 1722.7609 100.7500 -211400.4526 17759.4202 0.0000 0.0000 34385.9326 -154996.4348 298.2126 -189382.3674 -154909.1523 299.7505 -187.6470 -152.0442 562028.8954 -6.7018 -6.7719 LDB: ============= START OF LOAD BALANCING ============== 7185.8 LDB: ============== END OF LOAD BALANCING =============== 7185.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7185.8 LDB: ============= START OF LOAD BALANCING ============== 7186.06 LDB: Largest compute 5795 load 0.024545 is 20.6% of average load 0.119093 LDB: Average compute 0.001343 is 1.1% of average load 0.119093 LDB: TIME 7186.06 LOAD: AVG 0.119093 MAX 0.161733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.953 MB LDB: TIME 7186.06 LOAD: AVG 0.119093 MAX 0.161733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.152 MB LDB: TIME 7186.06 LOAD: AVG 0.119093 MAX 0.161733 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7186.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7186.07 PRESSURE: 2757000 -63.1662 -100.424 -20.5155 -100.422 -180.102 79.6045 -20.5161 79.6053 170.306 GPRESSURE: 2757000 20.5787 -110.122 -3.46119 -86.6534 -137.532 45.0421 -23.2375 38.5306 142.631 PRESSAVG: 2757000 -12.1596 -18.8165 -8.41676 -18.8165 43.1237 22.8338 -8.41675 22.8338 -28.2108 GPRESSAVG: 2757000 -11.9911 -19.0739 -9.13646 -18.885 43.2163 22.8073 -7.95808 23.1352 -28.4924 TIMING: 2757000 CPU: 7184.34, 0.00258188/step Wall: 7184.34, 0.00258188/step, 5.19461 hours remaining, 211.945312 MB of memory in use. ENERGY: 2757000 573.8689 1791.0159 1732.7955 96.6336 -212162.0372 18301.5664 0.0000 0.0000 34294.7540 -155371.4028 297.4219 -189666.1568 -155279.7084 300.0115 -24.3208 8.5593 563610.6156 0.9178 0.9109 PRESSURE: 2758000 -107.577 -45.7317 -14.4684 -45.7327 -77.3088 62.0414 -14.4688 62.0443 38.4525 GPRESSURE: 2758000 -40.3993 -192.168 -6.80728 52.443 -39.3749 70.0205 72.67 45.3089 23.1707 PRESSAVG: 2758000 11.6483 11.4588 -7.20673 11.4588 -8.75167 -10.9965 -7.20673 -10.9965 13.8707 GPRESSAVG: 2758000 11.8668 11.7101 -6.73671 11.6573 -8.78486 -10.7065 -7.81221 -10.8981 13.7241 TIMING: 2758000 CPU: 7186.91, 0.00256425/step Wall: 7186.91, 0.00256425/step, 5.15842 hours remaining, 212.089844 MB of memory in use. ENERGY: 2758000 590.2138 1745.4427 1753.6243 111.3635 -212209.9375 18232.0807 0.0000 0.0000 34487.8744 -155289.3379 299.0967 -189777.2123 -155189.9622 299.2707 -48.8112 -18.8678 562693.0362 5.5891 5.6020 PRESSURE: 2759000 -114.859 -23.876 -27.3292 -23.8758 -17.4767 19.6857 -27.3288 19.6882 -228.361 GPRESSURE: 2759000 -48.4979 -2.71449 -21.1522 -55.9259 -21.4648 -19.1452 -54.1931 19.3044 -191.03 PRESSAVG: 2759000 -5.02328 6.13112 30.0449 6.13114 24.1004 -9.66277 30.0449 -9.66276 -21.8347 GPRESSAVG: 2759000 -4.85024 6.69397 29.8096 5.44104 24.002 -9.86564 30.1668 -9.965 -22.0391 TIMING: 2759000 CPU: 7189.47, 0.00256472/step Wall: 7189.47, 0.00256472/step, 5.15866 hours remaining, 212.089844 MB of memory in use. ENERGY: 2759000 598.0333 1742.0853 1716.8440 101.0439 -212140.3664 18128.7979 0.0000 0.0000 34229.6167 -155623.9452 296.8570 -189853.5619 -155532.9785 299.0318 -120.2321 -86.9974 560652.4245 -0.9192 -0.9624 WRITING VELOCITIES TO RESTART FILE AT STEP 2760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2760000 20.9825 -176.587 -24.7195 -176.587 163.247 -15.1181 -24.7194 -15.1185 -92.5555 GPRESSURE: 2760000 54.0693 -144.266 -46.5399 -219.554 190.386 -3.06232 -42.1296 -36.9659 -67.3868 PRESSAVG: 2760000 -16.4852 -2.71484 -9.69543 -2.71484 24.0943 -21.504 -9.69542 -21.5039 13.2336 GPRESSAVG: 2760000 -16.7842 -3.08644 -9.4106 -2.16827 24.1349 -21.9899 -9.67821 -21.2016 13.5925 TIMING: 2760000 CPU: 7194.09, 0.00461574/step Wall: 7194.09, 0.00461574/step, 9.28277 hours remaining, 212.089844 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: 2760000 621.6901 1737.5111 1719.2528 101.9617 -212704.0111 18316.5808 0.0000 0.0000 34644.7715 -155562.2432 300.4574 -190207.0147 -155464.3771 298.6492 30.5581 59.0228 561743.0334 6.9476 6.9811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2760000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2760000 WRITING COORDINATES TO RESTART FILE AT STEP 2760000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 7198.23 LDB: ============== END OF LOAD BALANCING =============== 7198.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7198.23 LDB: ============= START OF LOAD BALANCING ============== 7198.49 LDB: Largest compute 5786 load 0.023801 is 20.0% of average load 0.119095 LDB: Average compute 0.001335 is 1.1% of average load 0.119095 LDB: TIME 7198.49 LOAD: AVG 0.119095 MAX 0.162146 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.246 MB LDB: TIME 7198.49 LOAD: AVG 0.119095 MAX 0.162146 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: TIME 7198.49 LOAD: AVG 0.119095 MAX 0.162146 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: ============== END OF LOAD BALANCING =============== 7198.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7198.5 PRESSURE: 2761000 40.595 -22.8311 1.20283 -22.8319 21.6084 54.8635 1.20277 54.8634 103.637 GPRESSURE: 2761000 78.074 -51.2627 -122.082 112.989 32.1156 122.428 44.3445 74.2519 132.443 PRESSAVG: 2761000 34.3458 -17.4165 -8.7854 -17.4165 -0.688178 -2.84722 -8.78543 -2.84722 -22.6719 GPRESSAVG: 2761000 34.0761 -17.5362 -8.49371 -17.2583 -0.714619 -2.68598 -8.88716 -2.9989 -22.489 TIMING: 2761000 CPU: 7196.77, 0.00268219/step Wall: 7196.77, 0.00268219/step, 5.39344 hours remaining, 211.835938 MB of memory in use. ENERGY: 2761000 622.4325 1812.3315 1725.9442 115.8501 -212675.5160 18377.4271 0.0000 0.0000 34869.8776 -155151.6530 302.4097 -190021.5305 -155062.6768 299.3531 55.2800 80.8774 561551.2631 3.6619 3.6241 PRESSURE: 2762000 2.38278 37.6241 -55.2246 37.6247 -198.101 -41.0925 -55.224 -41.0921 -116.377 GPRESSURE: 2762000 55.4981 -1.75564 -49.4571 157.277 -163.489 -93.8904 -78.242 -137.399 -97.9709 PRESSAVG: 2762000 7.18802 2.63093 -24.0426 2.63092 -4.88615 17.7953 -24.0426 17.7953 -10.6938 GPRESSAVG: 2762000 7.40235 2.6983 -24.1275 2.53704 -4.7191 17.6056 -24.4526 17.7785 -10.912 TIMING: 2762000 CPU: 7199.33, 0.0025595/step Wall: 7199.33, 0.0025595/step, 5.14601 hours remaining, 212.039062 MB of memory in use. ENERGY: 2762000 601.2123 1704.6316 1733.5418 102.5311 -212109.2357 18210.1704 0.0000 0.0000 34598.9015 -155158.2470 300.0596 -189757.1485 -155057.6644 299.8109 -104.0318 -68.6538 561829.2850 -2.7973 -2.7429 PRESSURE: 2763000 37.0155 -91.9208 -90.3502 -91.9216 106.195 98.4918 -90.35 98.4916 14.9215 GPRESSURE: 2763000 87.7958 -99.4312 -129.709 -121.183 95.8641 147.289 -95.1478 52.8281 68.1153 PRESSAVG: 2763000 23.145 -18.4447 27.1224 -18.4446 2.36 -10.392 27.1224 -10.3919 -0.379695 GPRESSAVG: 2763000 23.3098 -18.5566 26.9879 -18.5021 2.3749 -10.2402 27.8647 -10.4986 -0.493089 TIMING: 2763000 CPU: 7201.89, 0.00255567/step Wall: 7201.89, 0.00255567/step, 5.13761 hours remaining, 212.039062 MB of memory in use. ENERGY: 2763000 602.2090 1759.6482 1736.9315 106.7306 -212478.6468 18408.8280 0.0000 0.0000 34486.9960 -155377.3036 299.0891 -189864.2996 -155287.2374 299.7227 52.7106 83.9250 560420.6751 8.3751 8.3972 PRESSURE: 2764000 -243.131 98.503 -53.5565 98.5022 94.4124 -49.4083 -53.5559 -49.4087 -25.1817 GPRESSURE: 2764000 -188.445 72.5691 -96.12 26.9799 157.552 -69.7306 -108.427 -29.1822 -35.983 PRESSAVG: 2764000 2.73523 21.9008 -7.39785 21.9008 17.9343 -16.0979 -7.39785 -16.098 0.423136 GPRESSAVG: 2764000 2.90669 21.699 -7.58158 22.217 17.7879 -16.3012 -7.68321 -15.8779 0.627443 TIMING: 2764000 CPU: 7204.45, 0.00256147/step Wall: 7204.45, 0.00256147/step, 5.14856 hours remaining, 212.039062 MB of memory in use. ENERGY: 2764000 622.5108 1761.1836 1749.1574 96.4451 -212252.6518 18231.3044 0.0000 0.0000 34195.5090 -155596.5416 296.5612 -189792.0505 -155515.6433 298.5615 -57.9669 -22.2920 560422.0749 7.0309 7.1074 LDB: ============= START OF LOAD BALANCING ============== 7208.48 LDB: ============== END OF LOAD BALANCING =============== 7208.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7208.48 LDB: ============= START OF LOAD BALANCING ============== 7208.74 LDB: Largest compute 5786 load 0.023497 is 19.7% of average load 0.119013 LDB: Average compute 0.001334 is 1.1% of average load 0.119013 LDB: TIME 7208.74 LOAD: AVG 0.119013 MAX 0.161403 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 7208.75 LOAD: AVG 0.119013 MAX 0.161403 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 7208.75 LOAD: AVG 0.119013 MAX 0.161403 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 7208.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7208.75 WRITING COORDINATES TO DCD FILE MD.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: 2765000 20.9452 21.5485 6.27298 21.5493 99.9715 -44.3553 6.27288 -44.355 37.668 GPRESSURE: 2765000 92.152 4.79715 -4.47115 31.7011 90.0686 -9.97949 -59.6872 -20.621 83.8844 PRESSAVG: 2765000 15.0191 22.4303 -7.29873 22.4303 9.97372 -31.9225 -7.29875 -31.9225 -6.17144 GPRESSAVG: 2765000 14.7834 22.5836 -6.44273 22.1142 10.1279 -32.1667 -7.29326 -31.969 -5.87434 TIMING: 2765000 CPU: 7207.04, 0.00259401/step Wall: 7207.04, 0.00259401/step, 5.21323 hours remaining, 211.382812 MB of memory in use. ENERGY: 2765000 639.2640 1822.1941 1749.6732 110.5238 -212760.2921 18393.9741 0.0000 0.0000 34375.4063 -155669.2566 298.1213 -190044.6628 -155577.8692 298.1518 52.8615 88.7017 561322.1905 6.2738 6.3457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2765000 PRESSURE: 2766000 212.064 -133.288 -92.2281 -133.286 -27.7743 -101.688 -92.2275 -101.689 -143.908 GPRESSURE: 2766000 255.913 -173.896 -105.134 -175.381 -58.8106 -104.762 -139.963 -71.7083 -51.7151 PRESSAVG: 2766000 15.6476 -6.89471 6.26966 -6.89471 5.63121 -1.96633 6.26969 -1.96636 -21.9656 GPRESSAVG: 2766000 15.8063 -6.66388 5.96769 -6.69623 5.67651 -1.60122 6.16488 -2.09392 -22.294 TIMING: 2766000 CPU: 7209.61, 0.00256541/step Wall: 7209.61, 0.00256541/step, 5.15505 hours remaining, 211.382812 MB of memory in use. ENERGY: 2766000 597.4955 1811.6229 1759.7692 101.3760 -212519.8834 18370.8028 0.0000 0.0000 34676.0383 -155202.7788 300.7286 -189878.8170 -155114.8175 298.6199 13.4608 48.4626 561371.7411 -0.2290 -0.2704 PRESSURE: 2767000 -186.032 52.645 146.451 52.6442 165.204 184.555 146.449 184.555 145.578 GPRESSURE: 2767000 -114.111 60.2628 109.192 58.1488 161.368 186.581 150.558 206.981 178.835 PRESSAVG: 2767000 23.4894 2.22347 -3.03654 2.22345 -12.6905 1.28611 -3.03654 1.28609 6.5116 GPRESSAVG: 2767000 23.563 1.7225 -3.36459 2.42674 -13.0294 0.937428 -3.10571 1.38154 6.6683 TIMING: 2767000 CPU: 7212.17, 0.00256349/step Wall: 7212.17, 0.00256349/step, 5.15048 hours remaining, 211.382812 MB of memory in use. ENERGY: 2767000 604.1606 1779.6709 1763.0732 106.7084 -212536.7803 18346.0806 0.0000 0.0000 34387.0841 -155550.0026 298.2226 -189937.0866 -155458.3175 298.8814 41.5833 75.3642 562393.8998 5.7702 5.7340 PRESSURE: 2768000 -230.292 -61.6726 3.79237 -61.6726 85.9885 -62.9441 3.79131 -62.9441 3.18565 GPRESSURE: 2768000 -228.59 4.58742 44.6853 -55.8155 112.803 -128.395 -76.413 -34.9049 73.4012 PRESSAVG: 2768000 10.4221 17.4138 -29.4033 17.4138 12.1548 1.81532 -29.4032 1.81531 -24.7741 GPRESSAVG: 2768000 10.1432 17.7017 -29.0077 17.5539 12.5583 2.38092 -29.7398 1.91742 -24.8772 TIMING: 2768000 CPU: 7214.73, 0.0025622/step Wall: 7214.73, 0.0025622/step, 5.14718 hours remaining, 211.382812 MB of memory in use. ENERGY: 2768000 632.9300 1823.7795 1741.9197 107.4085 -212461.3984 18377.5128 0.0000 0.0000 34489.2577 -155288.5902 299.1087 -189777.8479 -155191.5654 298.7173 -47.0393 -14.1288 562755.4121 -0.7324 -0.7252 LDB: ============= START OF LOAD BALANCING ============== 7218.77 LDB: ============== END OF LOAD BALANCING =============== 7218.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7218.77 LDB: ============= START OF LOAD BALANCING ============== 7219.03 LDB: Largest compute 5786 load 0.022959 is 19.3% of average load 0.119146 LDB: Average compute 0.001337 is 1.1% of average load 0.119146 LDB: TIME 7219.03 LOAD: AVG 0.119146 MAX 0.161481 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.859 MB LDB: TIME 7219.03 LOAD: AVG 0.119146 MAX 0.161481 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: TIME 7219.03 LOAD: AVG 0.119146 MAX 0.161481 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: ============== END OF LOAD BALANCING =============== 7219.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7219.04 PRESSURE: 2769000 107.96 31.1684 101.503 31.1689 -126.658 55.8127 101.502 55.8122 -282.943 GPRESSURE: 2769000 86.1004 -6.59855 74.4581 96.9079 -89.489 80.3309 144.792 134.429 -206.061 PRESSAVG: 2769000 -11.0945 33.5662 9.88645 33.5662 44.9545 -13.9164 9.88643 -13.9164 -27.8434 GPRESSAVG: 2769000 -10.8964 33.6269 9.34623 33.4758 44.5854 -13.7813 10.2242 -13.7451 -27.6829 TIMING: 2769000 CPU: 7217.31, 0.00258023/step Wall: 7217.31, 0.00258023/step, 5.18269 hours remaining, 211.257812 MB of memory in use. ENERGY: 2769000 613.5944 1833.5825 1743.1838 102.0069 -212494.3234 18193.0679 0.0000 0.0000 34600.2519 -155408.6360 300.0713 -190008.8879 -155313.8562 299.0594 -100.5470 -69.8165 562739.1562 2.0055 2.0020 PRESSURE: 2770000 -52.9181 -197.146 -20.4266 -197.147 190.303 3.73017 -20.4271 3.72972 -73.8263 GPRESSURE: 2770000 -34.9934 -201.365 -91.1724 -208.014 206.207 -10.1126 48.7202 -35.5157 -5.8614 PRESSAVG: 2770000 -17.0642 6.17798 43.2925 6.17801 0.375389 -2.63452 43.2925 -2.63454 14.2151 GPRESSAVG: 2770000 -17.3237 6.16261 43.4082 5.67127 0.285796 -2.84062 42.8897 -2.70097 14.2981 TIMING: 2770000 CPU: 7219.88, 0.00256278/step Wall: 7219.88, 0.00256278/step, 5.14692 hours remaining, 211.460938 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: 2770000 563.6490 1804.2471 1756.0085 101.2769 -212562.1026 18430.5619 0.0000 0.0000 34495.1738 -155411.1853 299.1600 -189906.3592 -155319.8900 299.4303 21.1862 55.1175 562482.3712 -0.8246 -0.9133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2770000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2770000 WRITING COORDINATES TO RESTART FILE AT STEP 2770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2771000 292.721 180.099 -76.3708 180.099 -65.6262 -179.856 -76.3704 -179.856 -40.4481 GPRESSURE: 2771000 282.951 189.357 -70.0597 143.715 1.56603 -147.155 -48.4767 -229.214 -2.22085 PRESSAVG: 2771000 9.27853 -53.9769 -0.445576 -53.9769 -1.04651 -1.72751 -0.44557 -1.72755 -11.1344 GPRESSAVG: 2771000 9.57341 -53.5932 -0.764951 -54.2306 -1.05346 -1.84293 0.0467757 -1.89378 -11.6222 TIMING: 2771000 CPU: 7222.58, 0.00270578/step Wall: 7222.58, 0.00270578/step, 5.43336 hours remaining, 211.460938 MB of memory in use. ENERGY: 2771000 563.2049 1824.3659 1741.9531 99.9230 -212706.0940 18405.9343 0.0000 0.0000 34375.0124 -155695.7004 298.1179 -190070.7129 -155598.4452 298.7942 62.2156 94.0987 562407.5819 -0.9675 -1.0341 PRESSURE: 2772000 -163.292 -42.3647 -39.4186 -42.3647 -187.669 -5.00062 -39.4176 -5.00011 211.428 GPRESSURE: 2772000 -105.707 66.99 -11.63 -50.6843 -177.214 -28.8997 -71.2282 50.5269 238.805 PRESSAVG: 2772000 39.7414 -12.1153 -6.71158 -12.1153 -14.5679 -6.27585 -6.71159 -6.27582 -10.2036 GPRESSAVG: 2772000 39.7807 -12.4015 -6.48721 -11.697 -14.7529 -5.85184 -7.12092 -6.59144 -10.1648 TIMING: 2772000 CPU: 7225.15, 0.00256627/step Wall: 7225.15, 0.00256627/step, 5.1525 hours remaining, 211.460938 MB of memory in use. ENERGY: 2772000 587.6613 1768.3634 1732.1524 101.0969 -212390.8422 18254.6691 0.0000 0.0000 34403.0640 -155543.8353 298.3612 -189946.8992 -155454.5694 298.4035 -46.5109 -14.7051 563246.1475 4.9900 4.9543 LDB: ============= START OF LOAD BALANCING ============== 7229.18 LDB: ============== END OF LOAD BALANCING =============== 7229.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7229.19 LDB: ============= START OF LOAD BALANCING ============== 7229.44 LDB: Largest compute 5786 load 0.023175 is 19.4% of average load 0.119193 LDB: Average compute 0.001342 is 1.1% of average load 0.119193 LDB: TIME 7229.45 LOAD: AVG 0.119193 MAX 0.161314 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 7229.45 LOAD: AVG 0.119193 MAX 0.161314 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 7229.45 LOAD: AVG 0.119193 MAX 0.161314 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7229.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7229.45 PRESSURE: 2773000 133.662 28.65 31.5365 28.6494 180.756 30.6841 31.5359 30.6847 232.489 GPRESSURE: 2773000 147.41 39.9234 54.9738 8.60862 196.114 48.4821 97.9753 61.3955 298.818 PRESSAVG: 2773000 2.02859 -29.4813 10.6841 -29.4813 -27.2455 3.02086 10.6841 3.02088 15.7103 GPRESSAVG: 2773000 2.0646 -29.4258 10.553 -29.3539 -27.306 2.4108 11.1225 3.49167 15.7533 TIMING: 2773000 CPU: 7227.73, 0.00258298/step Wall: 7227.73, 0.00258298/step, 5.18533 hours remaining, 211.257812 MB of memory in use. ENERGY: 2773000 579.9103 1731.3520 1738.6748 114.3940 -212891.9677 18776.9823 0.0000 0.0000 34248.2570 -155702.3975 297.0186 -189950.6545 -155614.5896 297.7979 182.3024 214.1141 563429.5403 -3.1689 -3.1627 PRESSURE: 2774000 -77.2334 -112.567 78.9374 -112.568 36.1951 13.0974 78.9365 13.0965 -11.1612 GPRESSURE: 2774000 -36.8972 -153.696 103.588 -88.5051 74.3319 85.9995 115.207 -34.8303 -4.76599 PRESSAVG: 2774000 -26.1192 16.5413 -5.2726 16.5413 25.0503 -29.0313 -5.2726 -29.0313 -3.14454 GPRESSAVG: 2774000 -26.3271 16.5915 -5.31484 16.3732 25.0973 -29.0797 -5.87039 -29.164 -3.00728 TIMING: 2774000 CPU: 7230.29, 0.00256188/step Wall: 7230.29, 0.00256188/step, 5.14226 hours remaining, 211.257812 MB of memory in use. ENERGY: 2774000 582.6750 1730.7662 1738.7933 90.1677 -212730.2408 18260.2972 0.0000 0.0000 34283.4120 -156044.1294 297.3235 -190327.5413 -155953.8339 297.7854 -17.3998 10.8896 561291.2790 -1.4045 -1.4123 PRESSURE: 2775000 53.028 -61.4659 -21.9528 -61.4654 17.2845 -154.122 -21.9519 -154.122 -15.3228 GPRESSURE: 2775000 161.214 10.9614 -88.3267 -57.0222 75.2281 -99.3289 -79.7554 -120.922 -76.0914 PRESSAVG: 2775000 29.8258 -13.0081 -16.5762 -13.0081 -2.18961 -16.5121 -16.5762 -16.5121 -26.1142 GPRESSAVG: 2775000 29.8816 -12.591 -16.7018 -13.1909 -2.10786 -16.2604 -16.4275 -16.2202 -26.2304 TIMING: 2775000 CPU: 7232.86, 0.0025641/step Wall: 7232.86, 0.0025641/step, 5.146 hours remaining, 211.257812 MB of memory in use. ENERGY: 2775000 603.0498 1734.1824 1732.4239 102.9418 -212944.4741 18513.8162 0.0000 0.0000 34475.1663 -155782.8935 298.9865 -190258.0598 -155684.9323 298.0363 18.3299 53.4503 560891.6108 0.5073 0.5144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2775000 WRITING COORDINATES TO DCD FILE MD.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: 2776000 -73.7189 116.351 89.8243 116.352 -18.5227 -1.83667 89.825 -1.83566 72.1081 GPRESSURE: 2776000 -74.856 95.5165 81.3383 186.56 -0.0446193 44.2671 -10.8349 -15.3644 149.906 PRESSAVG: 2776000 4.39499 6.35357 22.8527 6.3536 -11.5952 6.9053 22.8527 6.9053 9.60105 GPRESSAVG: 2776000 4.47248 6.08418 23.113 6.23277 -11.8696 6.91709 22.8836 6.60223 9.6922 TIMING: 2776000 CPU: 7235.47, 0.00261206/step Wall: 7235.47, 0.00261206/step, 5.24154 hours remaining, 211.257812 MB of memory in use. ENERGY: 2776000 566.1558 1757.5125 1751.4593 102.8711 -212798.1196 18307.8532 0.0000 0.0000 34725.8487 -155586.4190 301.1606 -190312.2677 -155496.9917 298.2360 -6.7112 25.0017 560509.1825 0.8003 0.7650 LDB: ============= START OF LOAD BALANCING ============== 7239.5 LDB: ============== END OF LOAD BALANCING =============== 7239.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7239.51 LDB: ============= START OF LOAD BALANCING ============== 7239.76 LDB: Largest compute 5786 load 0.022830 is 19.2% of average load 0.119140 LDB: Average compute 0.001336 is 1.1% of average load 0.119140 LDB: TIME 7239.77 LOAD: AVG 0.11914 MAX 0.163378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.539 MB LDB: TIME 7239.77 LOAD: AVG 0.11914 MAX 0.163378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.539 MB LDB: TIME 7239.77 LOAD: AVG 0.11914 MAX 0.163378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7239.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7239.77 PRESSURE: 2777000 -291.027 -61.2827 -116.341 -61.2828 -44.7509 -51.1234 -116.342 -51.1252 81.6344 GPRESSURE: 2777000 -266.347 17.5678 -211.391 -24.3573 -16.8629 24.0084 -36.2194 -63.3738 120.282 PRESSAVG: 2777000 -10.4791 2.68461 15.8743 2.68463 -5.24825 -12.0926 15.8743 -12.0926 16.3741 GPRESSAVG: 2777000 -10.5465 2.91625 15.718 2.47348 -5.05063 -11.8735 15.8337 -12.2359 16.033 TIMING: 2777000 CPU: 7238.05, 0.00258069/step Wall: 7238.05, 0.00258069/step, 5.17787 hours remaining, 212.339844 MB of memory in use. ENERGY: 2777000 584.4576 1800.0509 1721.0710 93.4462 -212765.4120 18339.6490 0.0000 0.0000 34364.4211 -155862.3161 298.0261 -190226.7372 -155767.2866 297.8928 -84.7146 -54.3096 561593.7146 0.2156 0.1453 PRESSURE: 2778000 5.13603 261.004 74.9591 261.003 -130.561 31.4519 74.9591 31.4523 -210.372 GPRESSURE: 2778000 17.8853 348.952 124.016 220.711 -116.12 131.028 -17.3185 0.493536 -140.343 PRESSAVG: 2778000 -43.5305 -5.59974 -24.9015 -5.59975 27.1171 -8.34718 -24.9015 -8.34718 31.6925 GPRESSAVG: 2778000 -43.736 -6.23229 -25.0378 -5.37271 26.97 -8.4261 -25.0066 -8.276 31.9401 TIMING: 2778000 CPU: 7240.61, 0.00256595/step Wall: 7240.61, 0.00256595/step, 5.14758 hours remaining, 212.539062 MB of memory in use. ENERGY: 2778000 615.8335 1776.7090 1744.7797 108.7516 -212547.5623 18211.3612 0.0000 0.0000 34455.8023 -155634.3250 298.8186 -190090.1273 -155539.8471 298.5111 -111.9325 -79.5257 561790.9333 5.0931 5.0580 PRESSURE: 2779000 -73.5836 -32.8783 30.7315 -32.8775 95.0802 26.8272 30.7317 26.8273 -111.609 GPRESSURE: 2779000 -63.8602 -29.6695 28.8387 -33.9255 166.356 7.18438 -23.8397 61.5157 -82.9021 PRESSAVG: 2779000 12.5941 -16.2313 -4.48209 -16.2313 -3.26248 -5.33472 -4.48213 -5.33475 1.35544 GPRESSAVG: 2779000 12.6421 -16.1606 -4.4697 -16.0854 -3.26993 -5.7477 -4.42017 -5.21009 1.06998 TIMING: 2779000 CPU: 7243.19, 0.00257107/step Wall: 7243.19, 0.00257107/step, 5.15713 hours remaining, 212.539062 MB of memory in use. ENERGY: 2779000 614.7135 1771.9328 1776.3563 97.7885 -212260.7719 18298.5126 0.0000 0.0000 34289.8567 -155411.6116 297.3794 -189701.4682 -155314.9287 298.5748 -30.0374 6.5314 562522.3094 3.5624 3.4807 PRESSURE: 2780000 207.567 87.3313 24.8341 87.332 -69.5641 -11.9798 24.8349 -11.9798 -53.2406 GPRESSURE: 2780000 229.801 -12.3757 55.4834 58.7044 -39.0088 -32.3394 35.8051 -7.4273 -12.8948 PRESSAVG: 2780000 17.8666 -3.57089 -2.48807 -3.57086 -15.7942 -22.1775 -2.48807 -22.1775 -17.3489 GPRESSAVG: 2780000 17.9397 -3.71252 -2.12298 -3.70283 -15.91 -22.1524 -2.35662 -22.0877 -17.2269 TIMING: 2780000 CPU: 7245.76, 0.00257058/step Wall: 7245.76, 0.00257058/step, 5.15543 hours remaining, 212.539062 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: 2780000 640.1916 1786.7570 1755.5000 106.7958 -212289.8740 18338.0350 0.0000 0.0000 34515.4439 -155147.1507 299.3358 -189662.5946 -155057.0237 299.4589 28.2543 59.2991 562612.3438 -5.0922 -5.0657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2780000 WRITING COORDINATES TO DCD FILE MD.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 ============== 7249.81 LDB: ============== END OF LOAD BALANCING =============== 7249.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7249.81 LDB: ============= START OF LOAD BALANCING ============== 7250.07 LDB: Largest compute 5786 load 0.022683 is 19.0% of average load 0.119076 LDB: Average compute 0.001330 is 1.1% of average load 0.119076 LDB: TIME 7250.07 LOAD: AVG 0.119076 MAX 0.166307 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 7250.07 LOAD: AVG 0.119076 MAX 0.166307 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: TIME 7250.07 LOAD: AVG 0.119076 MAX 0.166307 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7250.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7250.08 PRESSURE: 2781000 -12.2072 -24.2521 121.643 -24.2513 -224.501 -70.4806 121.643 -70.4804 -199.319 GPRESSURE: 2781000 -38.5439 -11.3445 127.986 -48.7366 -173.753 75.0849 182.878 -130.513 -120.497 PRESSAVG: 2781000 -10.3124 -31.9048 -18.6007 -31.9049 10.3283 -27.1943 -18.6006 -27.1944 -1.95686 GPRESSAVG: 2781000 -10.2642 -31.7442 -19.0068 -31.9506 10.1759 -26.6819 -18.6893 -27.5006 -1.68608 TIMING: 2781000 CPU: 7248.35, 0.00259694/step Wall: 7248.35, 0.00259694/step, 5.20758 hours remaining, 211.824219 MB of memory in use. ENERGY: 2781000 580.1006 1817.4765 1760.3145 104.7500 -212163.0351 18061.7954 0.0000 0.0000 34456.6359 -155381.9622 298.8258 -189838.5981 -155293.8692 299.1922 -145.3422 -110.9314 562620.9525 -0.6470 -0.5915 PRESSURE: 2782000 -15.7013 258.358 -8.35587 258.357 -172.216 41.0498 -8.35652 41.05 -199.091 GPRESSURE: 2782000 16.9158 245.189 -34.0923 236.808 -118.281 -5.66044 17.9672 107.37 -188.697 PRESSAVG: 2782000 -0.095875 13.8146 -12.089 13.8146 13.0728 -25.0684 -12.089 -25.0685 -25.0395 GPRESSAVG: 2782000 -0.0876143 14.2625 -12.1386 13.4722 13.2564 -25.2413 -11.671 -25.2991 -25.2423 TIMING: 2782000 CPU: 7250.92, 0.00256863/step Wall: 7250.92, 0.00256863/step, 5.1501 hours remaining, 212.027344 MB of memory in use. ENERGY: 2782000 597.7448 1770.5227 1736.4008 102.3663 -212179.0941 18232.7043 0.0000 0.0000 34554.7913 -155184.5639 299.6771 -189739.3552 -155090.9951 299.0736 -129.0026 -96.6874 563954.3129 -4.0208 -4.0245 PRESSURE: 2783000 198.604 92.03 155.861 92.0308 119.164 -50.1832 155.86 -50.183 39.5435 GPRESSURE: 2783000 204.86 75.1402 174.283 152.123 195.842 -94.6502 169.9 -64.6836 40.4206 PRESSAVG: 2783000 7.11489 -16.6996 19.1309 -16.6996 12.4433 3.28897 19.131 3.289 -5.9971 GPRESSAVG: 2783000 7.01681 -17.3047 19.2624 -16.2557 12.6799 3.26136 19.4454 3.46944 -5.96293 TIMING: 2783000 CPU: 7253.48, 0.00255941/step Wall: 7253.48, 0.00255941/step, 5.13091 hours remaining, 212.027344 MB of memory in use. ENERGY: 2783000 611.6849 1832.4229 1743.5656 108.9346 -211950.7370 18395.1050 0.0000 0.0000 34640.3680 -154618.6560 300.4192 -189259.0241 -154524.9875 300.5344 119.1041 147.0409 562683.1143 4.5203 4.5779 PRESSURE: 2784000 78.7866 -92.1152 30.8387 -92.1155 316.568 52.4367 30.8396 52.4365 -94.3859 GPRESSURE: 2784000 123.086 -30.9494 -21.3802 -111.889 331.571 65.0521 -2.36249 70.0179 -59.7804 PRESSAVG: 2784000 15.2212 36.3269 11.1236 36.3269 -10.3198 21.6453 11.1236 21.6453 7.37181 GPRESSAVG: 2784000 15.2832 36.4114 10.9713 36.6434 -10.5101 21.3247 11.1135 21.7577 7.5357 TIMING: 2784000 CPU: 7256.04, 0.00255693/step Wall: 7256.04, 0.00255693/step, 5.12522 hours remaining, 212.027344 MB of memory in use. ENERGY: 2784000 581.1178 1777.1591 1731.4858 108.7572 -211924.9526 18286.0609 0.0000 0.0000 34571.7454 -154868.6264 299.8241 -189440.3718 -154774.4799 301.1189 100.3228 131.6257 560734.3935 4.0911 4.1029 LDB: ============= START OF LOAD BALANCING ============== 7260.07 LDB: ============== END OF LOAD BALANCING =============== 7260.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7260.07 LDB: ============= START OF LOAD BALANCING ============== 7260.33 LDB: Largest compute 5786 load 0.022846 is 19.2% of average load 0.119060 LDB: Average compute 0.001340 is 1.1% of average load 0.119060 LDB: TIME 7260.33 LOAD: AVG 0.11906 MAX 0.161393 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 7260.33 LOAD: AVG 0.11906 MAX 0.161393 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: TIME 7260.33 LOAD: AVG 0.11906 MAX 0.161393 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7260.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7260.34 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2785000 WRITING COORDINATES TO RESTART FILE AT STEP 2785000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2785000 133.438 103.193 -85.4475 103.192 -216.651 -249.995 -85.4478 -249.995 -329.339 GPRESSURE: 2785000 155.111 150.332 -138.422 31.3302 -195.797 -275.796 -124.851 -132.115 -267.232 PRESSAVG: 2785000 28.7194 26.4398 -19.3649 26.4398 -6.71933 -32.6683 -19.3648 -32.6683 4.6743 GPRESSAVG: 2785000 28.7487 26.9885 -19.2963 26.0252 -6.48026 -32.7515 -19.3516 -32.7652 4.51635 TIMING: 2785000 CPU: 7258.69, 0.00265503/step Wall: 7258.69, 0.00265503/step, 5.32113 hours remaining, 211.574219 MB of memory in use. ENERGY: 2785000 609.7503 1754.3008 1761.5666 96.6335 -211965.8005 18038.0185 0.0000 0.0000 34683.4495 -155022.0814 300.7929 -189705.5309 -154932.3977 300.5282 -137.5173 -102.6395 561801.6259 8.8914 8.9283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2785000 WRITING VELOCITIES TO RESTART FILE AT STEP 2785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2786000 111.073 -44.8065 -36.7298 -44.8067 37.0692 -115.248 -36.7298 -115.248 162.836 GPRESSURE: 2786000 115.137 -61.5939 -39.5138 -58.8929 76.5918 -219.271 49.0359 -97.6384 222.281 PRESSAVG: 2786000 28.9679 12.0911 -24.6982 12.0911 -10.0744 -17.142 -24.6982 -17.142 -16.5616 GPRESSAVG: 2786000 29.1046 11.7402 -24.5619 12.0383 -10.2361 -17.0862 -24.615 -17.4743 -16.4736 TIMING: 2786000 CPU: 7261.27, 0.00257422/step Wall: 7261.27, 0.00257422/step, 5.15845 hours remaining, 211.574219 MB of memory in use. ENERGY: 2786000 613.7715 1785.0573 1744.4926 94.4109 -212606.8132 18525.4557 0.0000 0.0000 34437.1488 -155406.4764 298.6568 -189843.6252 -155311.2818 299.6357 103.6596 138.0032 561503.6685 0.7773 0.7983 PRESSURE: 2787000 -30.6473 179.508 63.764 179.509 -27.0081 54.7306 63.7639 54.7293 138.146 GPRESSURE: 2787000 -39.6798 223.114 109.266 140.975 68.4944 17.3849 -93.544 2.06605 156.606 PRESSAVG: 2787000 -25.6515 4.00375 4.36033 4.00379 13.8244 -29.9491 4.36036 -29.9491 17.7305 GPRESSAVG: 2787000 -25.7868 4.23102 4.61421 4.18764 14.2048 -29.7006 4.14032 -30.1895 17.7163 TIMING: 2787000 CPU: 7263.83, 0.0025601/step Wall: 7263.83, 0.0025601/step, 5.12945 hours remaining, 211.574219 MB of memory in use. ENERGY: 2787000 554.0308 1765.4289 1725.1851 107.2611 -212223.6038 18348.5776 0.0000 0.0000 34531.5805 -155191.5396 299.4758 -189723.1201 -155089.7166 300.0154 26.8301 61.8068 560705.9345 1.9678 2.0448 PRESSURE: 2788000 -236.316 2.28947 -26.8823 2.28918 51.7358 131.518 -26.8826 131.519 13.0681 GPRESSURE: 2788000 -157.835 29.7827 -93.3392 -32.6973 67.6237 62.5669 -67.0374 173.709 11.5701 PRESSAVG: 2788000 -11.9225 19.9574 -21.4401 19.9575 -28.8496 20.1837 -21.4401 20.1837 32.3181 GPRESSAVG: 2788000 -11.9625 20.3874 -21.4313 19.6755 -28.7844 19.7984 -21.539 20.2092 32.3639 TIMING: 2788000 CPU: 7266.39, 0.0025664/step Wall: 7266.39, 0.0025664/step, 5.14135 hours remaining, 211.574219 MB of memory in use. ENERGY: 2788000 614.4845 1763.7577 1730.8246 99.5828 -211948.9745 18111.1157 0.0000 0.0000 34506.0065 -155123.2027 299.2540 -189629.2092 -155029.7304 300.0095 -57.1708 -26.2136 560503.5679 -2.8180 -2.7943 LDB: ============= START OF LOAD BALANCING ============== 7270.43 LDB: ============== END OF LOAD BALANCING =============== 7270.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7270.43 LDB: ============= START OF LOAD BALANCING ============== 7270.69 LDB: Largest compute 5786 load 0.022076 is 18.5% of average load 0.119095 LDB: Average compute 0.001339 is 1.1% of average load 0.119095 LDB: TIME 7270.69 LOAD: AVG 0.119095 MAX 0.159517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.656 MB LDB: TIME 7270.69 LOAD: AVG 0.119095 MAX 0.159517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.656 MB LDB: TIME 7270.69 LOAD: AVG 0.119095 MAX 0.159517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.656 MB LDB: ============== END OF LOAD BALANCING =============== 7270.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7270.7 PRESSURE: 2789000 -142.52 -84.8929 81.2066 -84.8927 -116.942 57.8814 81.2058 57.8805 109.262 GPRESSURE: 2789000 -29.6912 -46.9996 105.566 -166.099 -129.692 62.0714 48.3197 110.091 94.1222 PRESSAVG: 2789000 -8.1776 27.1018 -7.43113 27.1017 -6.11788 2.49789 -7.43114 2.49792 17.1515 GPRESSAVG: 2789000 -7.85536 26.9754 -7.63674 27.1298 -6.26295 2.39793 -7.05266 2.69842 16.8969 TIMING: 2789000 CPU: 7268.97, 0.00257303/step Wall: 7268.97, 0.00257303/step, 5.15392 hours remaining, 211.437500 MB of memory in use. ENERGY: 2789000 590.3952 1807.9481 1730.8399 103.0458 -212023.9896 18235.4406 0.0000 0.0000 34212.4539 -155343.8661 296.7081 -189556.3199 -155256.4901 299.6131 -50.0666 -21.7536 563778.2532 0.9520 0.9262 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2790000 WRITING COORDINATES TO RESTART FILE AT STEP 2790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2790000 146.89 -45.1667 -96.3481 -45.1654 157.013 54.7465 -96.3486 54.748 -246.928 GPRESSURE: 2790000 225.766 -27.5578 -68.6222 -99.6177 181.771 45.3832 -124.119 -3.83512 -226.838 PRESSAVG: 2790000 15.5537 -17.4043 2.57965 -17.4044 33.9214 22.9364 2.57962 22.9364 -27.576 GPRESSAVG: 2790000 15.4239 -18.0227 2.6928 -17.317 33.9896 22.9317 2.25924 22.8834 -27.3534 TIMING: 2790000 CPU: 7271.57, 0.00260224/step Wall: 7271.57, 0.00260224/step, 5.21171 hours remaining, 211.562500 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: 2790000 624.9470 1809.5168 1756.4622 102.7270 -212343.8358 18252.2176 0.0000 0.0000 34566.9127 -155231.0525 299.7822 -189797.9652 -155143.0474 299.5895 18.9918 60.2332 561009.9238 7.2997 7.3534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2790000 PRESSURE: 2791000 60.7026 -0.341578 12.9551 -0.341181 -30.9405 61.3718 12.9533 61.371 445.074 GPRESSURE: 2791000 105.703 76.0131 1.07494 -3.79842 -31.3417 46.9949 4.5117 53.4105 483.724 PRESSAVG: 2791000 32.9485 -6.97486 20.047 -6.97495 -43.4269 -24.6145 20.0469 -24.6145 7.94992 GPRESSAVG: 2791000 33.0294 -6.63926 20.1781 -6.5925 -43.2289 -24.7288 20.7853 -24.581 7.56809 TIMING: 2791000 CPU: 7274.14, 0.00256764/step Wall: 7274.14, 0.00256764/step, 5.1417 hours remaining, 211.562500 MB of memory in use. ENERGY: 2791000 641.0997 1773.7430 1728.3884 100.6704 -212576.7560 18582.5147 0.0000 0.0000 34511.8770 -155238.4628 299.3049 -189750.3398 -155153.4814 299.6550 158.2786 186.0283 560794.0743 -0.8428 -0.8771 PRESSURE: 2792000 -65.3587 -112.014 -133.899 -112.015 -193.321 -113.572 -133.9 -113.571 -214.272 GPRESSURE: 2792000 -59.9764 -94.884 -120.794 -62.2742 -134.609 -94.3978 -122.047 -145.472 -177.096 PRESSAVG: 2792000 19.8577 -5.21783 -12.7712 -5.21787 19.4099 -1.10891 -12.7712 -1.10894 -26.1987 GPRESSAVG: 2792000 19.7705 -4.99358 -13.0271 -5.4636 19.2507 -0.611402 -13.135 -1.3106 -26.2686 TIMING: 2792000 CPU: 7276.7, 0.00256209/step Wall: 7276.7, 0.00256209/step, 5.12987 hours remaining, 211.562500 MB of memory in use. ENERGY: 2792000 603.7795 1809.7268 1760.3983 97.7409 -212515.5182 18284.9876 0.0000 0.0000 34511.5083 -155447.3768 299.3017 -189958.8851 -155360.2690 299.3843 -157.6505 -123.8937 562165.7665 4.3563 4.2509 LDB: ============= START OF LOAD BALANCING ============== 7280.73 LDB: ============== END OF LOAD BALANCING =============== 7280.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7280.74 LDB: ============= START OF LOAD BALANCING ============== 7280.99 LDB: Largest compute 5794 load 0.023424 is 19.7% of average load 0.119072 LDB: Average compute 0.001342 is 1.1% of average load 0.119072 LDB: TIME 7281 LOAD: AVG 0.119072 MAX 0.160186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 7281 LOAD: AVG 0.119072 MAX 0.160186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: TIME 7281 LOAD: AVG 0.119072 MAX 0.160186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7281 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7281 PRESSURE: 2793000 -156.796 -135.278 32.907 -135.277 23.7575 -68.0284 32.9058 -68.0299 -146.365 GPRESSURE: 2793000 -140.514 -79.0514 -15.635 -169.367 75.6129 -52.7333 60.7356 -67.7673 -121.82 PRESSAVG: 2793000 -10.3405 22.8321 -11.9259 22.8322 18.8265 4.44754 -11.9259 4.44759 -14.1025 GPRESSAVG: 2793000 -10.2832 22.787 -11.7029 22.8142 18.5047 4.10657 -11.8969 4.21211 -13.9265 TIMING: 2793000 CPU: 7279.28, 0.00258492/step Wall: 7279.28, 0.00258492/step, 5.17486 hours remaining, 211.515625 MB of memory in use. ENERGY: 2793000 604.2745 1807.3358 1722.4403 90.0548 -212031.0368 17981.0721 0.0000 0.0000 34318.3683 -155507.4910 297.6267 -189825.8593 -155414.0720 299.0964 -93.1345 -62.2404 561617.0007 -1.8722 -1.9017 PRESSURE: 2794000 150.236 31.5294 -87.3925 31.5292 -55.8752 58.4188 -87.3924 58.4189 -241.236 GPRESSURE: 2794000 176.829 -5.70297 -71.494 -38.0459 -7.36293 -12.6068 -71.4299 66.533 -215.95 PRESSAVG: 2794000 -6.93465 -3.50638 -7.22626 -3.50633 25.8975 4.58481 -7.22627 4.58479 -12.0052 GPRESSAVG: 2794000 -7.22806 -3.67205 -7.36454 -3.12618 25.9911 4.48306 -7.22222 5.05567 -11.649 TIMING: 2794000 CPU: 7281.84, 0.00255314/step Wall: 7281.84, 0.00255314/step, 5.11054 hours remaining, 211.714844 MB of memory in use. ENERGY: 2794000 622.8127 1814.1493 1715.5119 115.2956 -212296.0554 18325.8554 0.0000 0.0000 34363.9583 -155338.4721 298.0221 -189702.4305 -155251.7204 299.1269 -48.9585 -15.4949 563449.4262 2.3192 2.3713 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2795000 WRITING COORDINATES TO RESTART FILE AT STEP 2795000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2795000 -206.565 -93.109 -55.2179 -93.1085 -141.482 -110.386 -55.2176 -110.384 30.7247 GPRESSURE: 2795000 -124.703 -50.8853 0.33721 -122.841 -151.276 -99.8841 -95.6191 -99.8999 58.1932 PRESSAVG: 2795000 6.27942 19.3693 -15.6366 19.3693 0.617936 18.2622 -15.6366 18.2622 -18.0189 GPRESSAVG: 2795000 6.51934 19.6556 -15.6734 19.495 0.726893 18.0957 -15.8639 18.0523 -18.1084 TIMING: 2795000 CPU: 7284.41, 0.00257761/step Wall: 7284.41, 0.00257761/step, 5.15879 hours remaining, 211.714844 MB of memory in use. ENERGY: 2795000 611.9288 1803.9110 1738.3621 90.5768 -212620.0962 18243.0793 0.0000 0.0000 34335.8822 -155796.3560 297.7786 -190132.2382 -155701.6168 298.5209 -105.7741 -72.5952 561556.7884 -3.7072 -3.6207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2795000 WRITING VELOCITIES TO RESTART FILE AT STEP 2795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2796000 -313.652 28.4901 -102.311 28.4903 -103.942 -72.1249 -102.31 -72.1238 -144.265 GPRESSURE: 2796000 -290.788 69.3213 -49.8971 -46.741 -87.187 -90.4479 -103.293 48.6317 -88.6362 PRESSAVG: 2796000 5.13309 3.19521 4.61899 3.19519 -28.3629 24.8186 4.619 24.8186 22.265 GPRESSAVG: 2796000 5.07332 3.16894 4.35542 3.0023 -28.1865 25.1996 4.74578 24.6934 22.2053 TIMING: 2796000 CPU: 7286.99, 0.00257206/step Wall: 7286.99, 0.00257206/step, 5.14698 hours remaining, 211.714844 MB of memory in use. ENERGY: 2796000 654.8965 1787.1252 1732.2473 105.3917 -212411.1015 18091.6959 0.0000 0.0000 34336.4417 -155703.3032 297.7834 -190039.7449 -155608.6035 297.9332 -187.2866 -155.5369 561082.8964 -0.3216 -0.3026 LDB: ============= START OF LOAD BALANCING ============== 7291.03 LDB: ============== END OF LOAD BALANCING =============== 7291.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7291.03 LDB: ============= START OF LOAD BALANCING ============== 7291.28 LDB: Largest compute 5795 load 0.022725 is 19.1% of average load 0.119144 LDB: Average compute 0.001344 is 1.1% of average load 0.119144 LDB: TIME 7291.29 LOAD: AVG 0.119144 MAX 0.160837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 7291.29 LOAD: AVG 0.119144 MAX 0.160837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 7291.29 LOAD: AVG 0.119144 MAX 0.160837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7291.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7291.29 PRESSURE: 2797000 137.116 -115.747 -2.83864 -115.746 55.0963 39.196 -2.83819 39.1972 145.278 GPRESSURE: 2797000 173.634 -149.439 46.0671 -65.3917 96.6766 7.59809 -32.7982 4.61261 178.524 PRESSAVG: 2797000 8.79918 -9.70942 -29.222 -9.70941 -8.09393 10.094 -29.222 10.094 9.81157 GPRESSAVG: 2797000 9.02069 -9.70245 -28.9046 -9.46227 -8.17956 9.99955 -29.5535 9.79806 9.67255 TIMING: 2797000 CPU: 7289.57, 0.00258207/step Wall: 7289.57, 0.00258207/step, 5.1663 hours remaining, 212.597656 MB of memory in use. ENERGY: 2797000 641.6019 1760.9546 1748.3793 100.7600 -212663.5497 18425.2995 0.0000 0.0000 34292.0984 -155694.4559 297.3989 -189986.5543 -155599.4107 297.9862 112.4965 149.6116 560214.3872 3.5056 3.5046 PRESSURE: 2798000 -114.821 160.201 -108.648 160.2 -15.2613 60.7692 -108.648 60.7689 -121.354 GPRESSURE: 2798000 -72.6307 157.355 -120.605 114.83 8.49724 38.3287 14.7349 38.7278 -93.4435 PRESSAVG: 2798000 -17.772 10.1987 -1.40405 10.1987 -22.8475 31.0416 -1.40403 31.0415 44.9148 GPRESSAVG: 2798000 -17.5956 10.6166 -1.94085 9.88106 -22.96 30.9582 -1.18489 31.1944 45.0255 TIMING: 2798000 CPU: 7292.13, 0.00255961/step Wall: 7292.13, 0.00255961/step, 5.12064 hours remaining, 212.800781 MB of memory in use. ENERGY: 2798000 594.7798 1776.7258 1732.9935 110.1519 -212690.6674 18426.6483 0.0000 0.0000 34193.8171 -155855.5510 296.5465 -190049.3680 -155758.6184 298.3944 -83.8123 -52.5256 562625.9210 1.4318 1.4899 PRESSURE: 2799000 -38.9042 88.6178 70.4537 88.6172 -276.499 42.9268 70.454 42.9257 263.66 GPRESSURE: 2799000 -10.7401 180.928 22.0436 63.0474 -220.077 65.7443 100.751 55.7279 280.152 PRESSAVG: 2799000 -35.019 16.9079 -28.4888 16.9079 -26.3144 12.7987 -28.4888 12.7987 66.1115 GPRESSAVG: 2799000 -35.3448 16.5239 -28.383 17.2179 -26.1987 12.9289 -28.7214 13.2841 66.1738 TIMING: 2799000 CPU: 7294.69, 0.0025626/step Wall: 7294.69, 0.0025626/step, 5.12591 hours remaining, 212.800781 MB of memory in use. ENERGY: 2799000 637.5993 1797.8280 1749.8444 102.5631 -212133.3746 18139.9163 0.0000 0.0000 34312.9819 -155392.6416 297.5800 -189705.6234 -155294.3119 298.4319 -17.2479 16.4451 561282.1780 1.5927 1.5434 WRITING VELOCITIES TO RESTART FILE AT STEP 2800000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2800000 WRITING COORDINATES TO RESTART FILE AT STEP 2800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2800000 -60.7156 75.1277 35.1797 75.1278 -250.489 17.1298 35.1797 17.1298 -214.95 GPRESSURE: 2800000 -27.78 96.2469 11.439 17.3495 -152.552 -52.0088 19.6729 78.3576 -239.365 PRESSAVG: 2800000 -29.7973 -13.381 24.2491 -13.381 43.7119 24.2403 24.2491 24.2403 2.27128 GPRESSAVG: 2800000 -29.7425 -13.6307 24.446 -13.621 43.6766 23.8155 24.5572 24.0722 2.34634 TIMING: 2800000 CPU: 7299.82, 0.0051327/step Wall: 7299.82, 0.0051327/step, 10.2654 hours remaining, 212.800781 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: 2800000 602.4746 1808.3138 1733.9410 114.1482 -212226.2704 18072.7346 0.0000 0.0000 34514.0263 -155380.6319 299.3235 -189894.6583 -155284.5986 299.1946 -175.3847 -139.8992 561646.9220 5.3953 5.4268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800000 LDB: ============= START OF LOAD BALANCING ============== 7303.86 LDB: ============== END OF LOAD BALANCING =============== 7303.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7303.86 LDB: ============= START OF LOAD BALANCING ============== 7304.12 LDB: Largest compute 5795 load 0.022806 is 19.2% of average load 0.119084 LDB: Average compute 0.001335 is 1.1% of average load 0.119084 LDB: TIME 7304.12 LOAD: AVG 0.119084 MAX 0.163142 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.766 MB LDB: TIME 7304.12 LOAD: AVG 0.119084 MAX 0.163142 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.969 MB LDB: TIME 7304.12 LOAD: AVG 0.119084 MAX 0.163142 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7304.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7304.13 PRESSURE: 2801000 241.239 -17.8864 -11.8365 -17.8865 88.6782 -33.0281 -11.8364 -33.0289 -139.278 GPRESSURE: 2801000 251.766 -3.57777 -52.8397 -76.5145 93.0085 -54.0935 -83.2562 -87.829 -45.0959 PRESSAVG: 2801000 22.2043 -4.30139 -7.42981 -4.30139 11.0364 -11.2414 -7.42976 -11.2413 -6.56926 GPRESSAVG: 2801000 22.3607 -4.2739 -7.61528 -4.63238 11.0507 -11.1933 -7.34455 -11.4559 -6.59692 TIMING: 2801000 CPU: 7302.4, 0.00257569/step Wall: 7302.4, 0.00257569/step, 5.15066 hours remaining, 210.476562 MB of memory in use. ENERGY: 2801000 628.4244 1800.4698 1729.3435 110.3552 -212960.1847 18400.5781 0.0000 0.0000 34581.6478 -155709.3659 299.9100 -190291.0137 -155617.2699 299.2236 63.5462 99.8927 560441.9550 8.8905 8.9382 PRESSURE: 2802000 -124.018 52.2326 23.8156 52.231 92.1501 -6.50383 23.8156 -6.5053 49.9927 GPRESSURE: 2802000 -105.185 69.3843 0.00905593 47.0074 132.237 27.7587 27.9784 -67.5404 84.219 PRESSAVG: 2802000 -21.3535 -3.28347 -6.92063 -3.28344 17.3863 -2.82422 -6.92064 -2.8242 -1.33451 GPRESSAVG: 2802000 -21.2098 -3.15523 -6.47577 -3.20282 16.8828 -2.61763 -7.51819 -2.72078 -1.23218 TIMING: 2802000 CPU: 7304.96, 0.0025632/step Wall: 7304.96, 0.0025632/step, 5.12497 hours remaining, 210.675781 MB of memory in use. ENERGY: 2802000 646.0416 1785.1990 1726.3853 101.9309 -212627.2704 18359.4743 0.0000 0.0000 34520.0876 -155488.1517 299.3761 -190008.2393 -155395.1215 298.5318 6.0417 37.0903 560840.3353 -1.7672 -1.8531 PRESSURE: 2803000 61.4056 -7.28041 108.176 -7.28016 158.422 17.7289 108.177 17.7276 -19.3473 GPRESSURE: 2803000 75.6302 -41.8919 130.105 31.833 200.766 71.1732 45.5237 67.4872 23.6623 PRESSAVG: 2803000 9.77643 -26.4777 -1.44618 -26.4777 -33.521 10.1233 -1.4462 10.1233 10.8831 GPRESSAVG: 2803000 9.68683 -26.1265 -1.4079 -26.6005 -33.2949 10.0502 -1.31286 9.97656 10.8187 TIMING: 2803000 CPU: 7307.53, 0.00256979/step Wall: 7307.53, 0.00256979/step, 5.13743 hours remaining, 210.675781 MB of memory in use. ENERGY: 2803000 566.9996 1816.5209 1722.4715 108.0732 -212779.3293 18495.8179 0.0000 0.0000 34395.9304 -155673.5158 298.2993 -190069.4462 -155578.9952 298.8676 66.8268 100.0195 561524.9750 -4.2871 -4.2631 PRESSURE: 2804000 202.359 119.67 -85.5199 119.67 140.409 119.612 -85.5196 119.612 -22.0364 GPRESSURE: 2804000 222.195 132.099 -47.9045 58.9545 169.429 148.282 -186.635 72.0582 29.92 PRESSAVG: 2804000 55.4996 6.6566 21.8895 6.6566 -1.71912 -20.4613 21.8895 -20.4613 -45.6171 GPRESSAVG: 2804000 55.6734 6.63968 21.7078 7.19384 -1.74117 -20.1695 21.7826 -20.7293 -45.7722 TIMING: 2804000 CPU: 7310.1, 0.00256768/step Wall: 7310.1, 0.00256768/step, 5.1325 hours remaining, 210.675781 MB of memory in use. ENERGY: 2804000 601.2573 1737.9744 1714.0175 96.6729 -212632.3294 18660.5734 0.0000 0.0000 34464.3374 -155357.4965 298.8926 -189821.8339 -155263.3772 298.7999 106.9106 140.5149 563021.8189 2.7212 2.7200 LDB: ============= START OF LOAD BALANCING ============== 7314.14 LDB: ============== END OF LOAD BALANCING =============== 7314.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7314.14 LDB: ============= START OF LOAD BALANCING ============== 7314.4 LDB: Largest compute 5786 load 0.023483 is 19.7% of average load 0.119186 LDB: Average compute 0.001335 is 1.1% of average load 0.119186 LDB: TIME 7314.4 LOAD: AVG 0.119186 MAX 0.161326 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.281 MB LDB: TIME 7314.4 LOAD: AVG 0.119186 MAX 0.161326 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.281 MB LDB: TIME 7314.4 LOAD: AVG 0.119186 MAX 0.161326 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7314.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7314.41 WRITING COORDINATES TO DCD FILE MD.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 -68.8943 -184.811 -143.797 -184.81 -100.664 -24.9809 -143.798 -24.9812 -344.575 GPRESSURE: 2805000 -45.883 -182.271 -154.145 -116.149 -41.8145 75.4773 -176.856 1.55587 -325.348 PRESSAVG: 2805000 6.49525 -13.1365 -11.638 -13.1365 -2.54888 -24.328 -11.638 -24.328 -13.7852 GPRESSAVG: 2805000 6.43199 -13.0361 -11.4269 -13.7104 -2.69484 -24.5987 -11.1511 -23.9333 -13.8645 TIMING: 2805000 CPU: 7312.73, 0.00262876/step Wall: 7312.73, 0.00262876/step, 5.25387 hours remaining, 211.187500 MB of memory in use. ENERGY: 2805000 631.5192 1793.3490 1745.5179 93.9140 -212267.2109 18259.9768 0.0000 0.0000 34316.3591 -155426.5749 297.6093 -189742.9340 -155333.8699 298.8922 -171.3778 -137.6818 563730.9121 -3.2796 -3.3758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2805000 PRESSURE: 2806000 -48.2496 68.4905 50.6025 68.4911 -10.3236 11.5031 50.6022 11.5019 27.2937 GPRESSURE: 2806000 45.2166 109.925 62.9554 -4.95339 -4.55422 71.2842 52.8166 0.793388 24.8861 PRESSAVG: 2806000 -14.9789 6.97568 -7.25378 6.97567 26.9105 -7.4666 -7.25377 -7.46661 -24.189 GPRESSAVG: 2806000 -15.1059 6.72575 -7.27907 7.22789 26.8142 -7.28078 -7.49257 -7.4932 -24.024 TIMING: 2806000 CPU: 7315.29, 0.00256202/step Wall: 7315.29, 0.00256202/step, 5.11976 hours remaining, 211.187500 MB of memory in use. ENERGY: 2806000 602.7225 1776.6564 1727.1338 98.9663 -212496.2637 18395.0913 0.0000 0.0000 34514.5913 -155381.1021 299.3284 -189895.6934 -155291.9408 298.7149 -10.4265 21.8495 561736.5450 -4.0858 -4.1052 PRESSURE: 2807000 135.237 -42.3042 -50.2999 -42.3034 -219.238 1.26591 -50.2995 1.26631 -39.9732 GPRESSURE: 2807000 171.644 -112.002 -1.93077 -59.3742 -167.353 -49.6072 -130.541 -29.1053 -52.6172 PRESSAVG: 2807000 13.3667 19.4761 -11.3856 19.4761 -0.260419 10.6101 -11.3856 10.6101 0.0438314 GPRESSAVG: 2807000 13.4117 19.6197 -11.6143 19.5376 -0.265998 10.4013 -10.6862 10.7208 -0.154048 TIMING: 2807000 CPU: 7317.85, 0.00255871/step Wall: 7317.85, 0.00255871/step, 5.11243 hours remaining, 211.187500 MB of memory in use. ENERGY: 2807000 583.7027 1845.3742 1708.2734 91.8189 -212146.8729 18108.0613 0.0000 0.0000 34476.8472 -155332.7951 299.0011 -189809.6423 -155235.4064 298.8817 -41.3250 -16.1088 559426.2484 4.3834 4.3306 PRESSURE: 2808000 171.224 -63.9981 -217.613 -63.9982 187.659 -20.9162 -217.613 -20.9163 57.0333 GPRESSURE: 2808000 210.102 -55.7173 -193.61 -110.289 251.426 -10.7913 -210.796 -7.89526 74.4826 PRESSAVG: 2808000 6.85959 -2.27627 -5.88017 -2.27628 10.844 11.6924 -5.88019 11.6924 -17.8498 GPRESSAVG: 2808000 6.73093 -2.69475 -5.75768 -1.99481 10.9731 11.8824 -6.68965 11.2328 -17.8788 TIMING: 2808000 CPU: 7320.41, 0.00256222/step Wall: 7320.41, 0.00256222/step, 5.11874 hours remaining, 211.187500 MB of memory in use. ENERGY: 2808000 583.1661 1802.7855 1749.7948 110.5138 -212648.1910 18594.9094 0.0000 0.0000 34387.0939 -155419.9275 298.2227 -189807.0214 -155324.4090 299.0483 138.6388 178.6700 562065.4349 -0.0487 -0.0582 LDB: ============= START OF LOAD BALANCING ============== 7324.45 LDB: ============== END OF LOAD BALANCING =============== 7324.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7324.45 LDB: ============= START OF LOAD BALANCING ============== 7324.7 LDB: Largest compute 5786 load 0.023676 is 19.9% of average load 0.118946 LDB: Average compute 0.001339 is 1.1% of average load 0.118946 LDB: TIME 7324.71 LOAD: AVG 0.118946 MAX 0.161502 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.164 MB LDB: TIME 7324.71 LOAD: AVG 0.118946 MAX 0.161502 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.164 MB LDB: TIME 7324.71 LOAD: AVG 0.118946 MAX 0.161502 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.164 MB LDB: ============== END OF LOAD BALANCING =============== 7324.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7324.71 PRESSURE: 2809000 -161.511 -77.6999 20.9775 -77.6995 46.8308 -32.5601 20.9787 -32.5597 -77.3226 GPRESSURE: 2809000 -141.945 -27.5858 41.6447 -46.9645 64.076 -42.711 47.6668 -20.8749 -19.7908 PRESSAVG: 2809000 -3.48616 -36.0044 -7.93277 -36.0044 -10.9648 -10.8827 -7.93277 -10.8827 4.00752 GPRESSAVG: 2809000 -3.82283 -35.7954 -7.67898 -35.6901 -10.5981 -11.2561 -7.6629 -10.162 4.08419 TIMING: 2809000 CPU: 7322.99, 0.00258112/step Wall: 7322.99, 0.00258112/step, 5.15579 hours remaining, 212.988281 MB of memory in use. ENERGY: 2809000 619.3276 1834.2165 1727.9019 112.1985 -212225.7498 18119.2269 0.0000 0.0000 34542.2487 -155270.6297 299.5683 -189812.8784 -155178.6583 298.9584 -64.0008 -32.5535 562623.4314 -3.4812 -3.4456 PRESSURE: 2810000 -109.111 -152.141 -94.3363 -152.141 -230.445 -118.144 -94.3368 -118.145 244.184 GPRESSURE: 2810000 -34.6367 -83.584 -72.0565 -98.6947 -211.427 -143.964 -63.2994 -82.7468 252.551 PRESSAVG: 2810000 8.88645 1.07201 -6.17809 1.07205 7.48496 26.8929 -6.17811 26.8929 2.69039 GPRESSAVG: 2810000 9.21944 0.846731 -6.4195 1.10563 7.16756 26.9315 -5.62792 26.8232 2.69618 TIMING: 2810000 CPU: 7325.56, 0.00256566/step Wall: 7325.56, 0.00256566/step, 5.12419 hours remaining, 213.058594 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: 2810000 582.8247 1756.6671 1758.2369 102.8842 -212143.9781 18083.0282 0.0000 0.0000 34442.8350 -155417.5020 298.7061 -189860.3370 -155323.1145 299.2005 -31.7908 2.1622 561952.0607 6.3539 6.3611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2810000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2810000 WRITING COORDINATES TO RESTART FILE AT STEP 2810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2811000 304.853 119.411 -241.203 119.411 157.67 26.1363 -241.203 26.1366 73.6656 GPRESSURE: 2811000 352.809 98.1119 -288.879 123.797 103.407 -12.7417 -258.44 80.3374 182.431 PRESSAVG: 2811000 -2.15808 53.1983 -14.5671 53.1982 0.296858 -18.0388 -14.5671 -18.0388 -2.95843 GPRESSAVG: 2811000 -2.14752 52.9291 -14.7425 52.8445 0.260702 -17.9605 -14.5325 -18.1979 -3.28853 TIMING: 2811000 CPU: 7328.15, 0.00258832/step Wall: 7328.15, 0.00258832/step, 5.16874 hours remaining, 213.183594 MB of memory in use. ENERGY: 2811000 601.5874 1775.3363 1739.8458 102.0899 -212520.5113 18469.7360 0.0000 0.0000 34309.5389 -155522.3770 297.5501 -189831.9159 -155426.8550 298.6685 178.7296 212.8822 560875.3594 -1.6066 -1.7251 PRESSURE: 2812000 -5.17727 -83.3074 -23.352 -83.3074 29.7545 -132.547 -23.3514 -132.549 -26.1686 GPRESSURE: 2812000 31.0019 -68.6906 -5.19042 -30.4084 20.6397 -96.7319 -7.38567 -66.7587 40.6054 PRESSAVG: 2812000 8.86053 11.1172 -12.8669 11.1172 -12.111 -17.46 -12.8669 -17.46 -0.146042 GPRESSAVG: 2812000 8.94651 11.1779 -12.9187 10.9397 -12.0671 -17.4736 -13.0954 -17.3178 -0.199181 TIMING: 2812000 CPU: 7330.71, 0.0025669/step Wall: 7330.71, 0.0025669/step, 5.12525 hours remaining, 213.183594 MB of memory in use. ENERGY: 2812000 574.7899 1832.1645 1757.3731 118.3774 -212660.6721 18083.7336 0.0000 0.0000 34538.6852 -155755.5484 299.5374 -190294.2336 -155667.7168 298.7079 -0.5304 30.7490 560744.3127 -1.1322 -1.1066 LDB: ============= START OF LOAD BALANCING ============== 7334.75 LDB: ============== END OF LOAD BALANCING =============== 7334.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7334.75 LDB: ============= START OF LOAD BALANCING ============== 7335.01 LDB: Largest compute 5786 load 0.022841 is 19.2% of average load 0.119019 LDB: Average compute 0.001338 is 1.1% of average load 0.119019 LDB: TIME 7335.01 LOAD: AVG 0.119019 MAX 0.162567 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.176 MB LDB: TIME 7335.01 LOAD: AVG 0.119019 MAX 0.162567 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.176 MB LDB: TIME 7335.01 LOAD: AVG 0.119019 MAX 0.162567 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.176 MB LDB: ============== END OF LOAD BALANCING =============== 7335.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7335.02 PRESSURE: 2813000 109.155 153.568 159.538 153.567 -118.076 -177.433 159.536 -177.432 77.21 GPRESSURE: 2813000 149.352 175.069 71.2161 108.498 -147.212 -71.5008 225.206 -231.541 159.371 PRESSAVG: 2813000 2.48714 18.7411 -13.3589 18.7411 -16.9906 -7.31704 -13.3589 -7.31704 16.1288 GPRESSAVG: 2813000 2.58355 18.6733 -13.2613 19.0599 -17.0525 -7.10267 -13.4357 -6.91441 16.3468 TIMING: 2813000 CPU: 7333.29, 0.00258025/step Wall: 7333.29, 0.00258025/step, 5.15117 hours remaining, 210.867188 MB of memory in use. ENERGY: 2813000 614.5078 1809.1696 1734.7446 102.5178 -212719.9968 18543.7255 0.0000 0.0000 34118.4133 -155796.9181 295.8926 -189915.3314 -155701.1420 298.1418 22.7630 53.8368 561850.7657 0.5418 0.6259 PRESSURE: 2814000 21.9878 63.7909 41.4791 63.7896 320.367 116.258 41.4791 116.257 83.2561 GPRESSURE: 2814000 87.4446 28.9535 65.1097 99.7123 314.746 107.507 53.5909 137.126 110.516 PRESSAVG: 2814000 -10.8114 -13.5613 6.61238 -13.5613 18.2225 13.7977 6.61237 13.7977 -0.118802 GPRESSAVG: 2814000 -10.9886 -13.808 6.20963 -13.438 18.3421 13.6776 6.72155 13.9209 -0.220093 TIMING: 2814000 CPU: 7335.86, 0.00256181/step Wall: 7335.86, 0.00256181/step, 5.11365 hours remaining, 210.867188 MB of memory in use. ENERGY: 2814000 577.9427 1772.4451 1738.8636 98.9723 -212587.3823 18535.7531 0.0000 0.0000 34471.4539 -155391.9518 298.9543 -189863.4056 -155299.5552 298.7057 141.8701 170.9025 562137.2514 2.4308 2.3778 WRITING VELOCITIES TO RESTART FILE AT STEP 2815000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2815000 WRITING COORDINATES TO RESTART FILE AT STEP 2815000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2815000 29.6375 -95.4975 -105.607 -95.4976 -51.8461 96.097 -105.608 96.0963 87.9803 GPRESSURE: 2815000 70.2562 -125.076 -92.336 -60.6302 -27.2957 141.912 -87.2002 37.641 127.842 PRESSAVG: 2815000 1.92286 -3.37091 -30.1828 -3.37091 -8.06824 36.7682 -30.1828 36.7681 3.31952 GPRESSAVG: 2815000 1.83093 -3.43109 -29.5883 -3.05842 -7.99496 36.8369 -30.4354 36.805 3.54895 TIMING: 2815000 CPU: 7338.47, 0.00261469/step Wall: 7338.47, 0.00261469/step, 5.21848 hours remaining, 210.867188 MB of memory in use. ENERGY: 2815000 565.3087 1775.6096 1721.1741 97.9364 -212269.6533 18264.1762 0.0000 0.0000 34352.1318 -155493.3164 297.9195 -189845.4482 -155405.2317 298.8788 21.9239 56.9341 559812.8116 -0.9420 -0.8717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2815000 PRESSURE: 2816000 151.094 49.5498 65.4126 49.551 281.943 27.754 65.4137 27.7557 20.0089 GPRESSURE: 2816000 138.363 107.365 88.1729 85.1286 311.15 -6.53309 64.1029 58.2605 111.78 PRESSAVG: 2816000 -22.1218 0.278385 -0.180362 0.278398 14.3235 23.0904 -0.180358 23.0904 -0.0519232 GPRESSAVG: 2816000 -21.9998 0.949829 -0.326363 -0.0103225 14.2701 23.3074 0.0176596 22.5857 -0.0115998 TIMING: 2816000 CPU: 7341.03, 0.0025633/step Wall: 7341.03, 0.0025633/step, 5.11521 hours remaining, 210.867188 MB of memory in use. ENERGY: 2816000 543.7690 1729.5308 1743.7470 95.6388 -212419.0953 18548.9987 0.0000 0.0000 34381.5646 -155375.8464 298.1748 -189757.4110 -155284.1121 298.3680 151.0151 187.0980 561835.4704 -2.6167 -2.5804 LDB: ============= START OF LOAD BALANCING ============== 7345.07 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7345.07 LDB: =============== DONE WITH MIGRATION ================ 7345.07 LDB: ============= START OF LOAD BALANCING ============== 7345.33 LDB: Largest compute 5794 load 0.023605 is 19.8% of average load 0.119096 LDB: Average compute 0.001337 is 1.1% of average load 0.119096 LDB: TIME 7345.33 LOAD: AVG 0.119096 MAX 0.162645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.996 MB LDB: TIME 7345.33 LOAD: AVG 0.119096 MAX 0.162645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.996 MB LDB: TIME 7345.33 LOAD: AVG 0.119096 MAX 0.162645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7345.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7345.34 PRESSURE: 2817000 -48.8167 60.3706 75.3561 60.3708 225.475 143.079 75.3562 143.079 -185.897 GPRESSURE: 2817000 24.4334 38.3918 116.675 41.876 239.473 136.257 84.8687 207.175 -170.657 PRESSAVG: 2817000 5.38787 -22.0203 -8.40094 -22.0204 10.8069 -6.14974 -8.40096 -6.14975 -14.9521 GPRESSAVG: 2817000 5.45816 -21.8862 -8.40152 -22.1941 10.6244 -6.01642 -8.65071 -6.14413 -14.9678 TIMING: 2817000 CPU: 7343.61, 0.00257738/step Wall: 7343.61, 0.00257738/step, 5.14258 hours remaining, 211.507812 MB of memory in use. ENERGY: 2817000 573.2624 1743.1101 1745.4798 100.4334 -212653.1102 18402.5404 0.0000 0.0000 34410.5638 -155677.7203 298.4263 -190088.2841 -155581.4120 299.2798 -3.0797 31.0829 561330.3428 0.4142 0.3716 PRESSURE: 2818000 -30.5048 92.0459 82.5359 92.0455 7.18245 -139.875 82.5352 -139.874 -5.28266 GPRESSURE: 2818000 24.251 83.9368 89.4482 117.932 15.2708 -162.113 87.679 -102.493 31.0955 PRESSAVG: 2818000 15.0573 3.07211 5.28067 3.07211 -19.295 -13.1395 5.28063 -13.1394 10.0217 GPRESSAVG: 2818000 14.9132 3.1138 5.01066 3.20331 -19.2361 -13.7968 5.79498 -12.8917 10.2831 TIMING: 2818000 CPU: 7346.19, 0.00257574/step Wall: 7346.19, 0.00257574/step, 5.13861 hours remaining, 211.707031 MB of memory in use. ENERGY: 2818000 562.7607 1805.2480 1742.8096 96.2256 -212522.1192 18185.1090 0.0000 0.0000 34321.7991 -155808.1673 297.6564 -190129.9664 -155722.4118 297.7860 -9.5350 23.5391 560333.2706 1.9280 1.9867 PRESSURE: 2819000 -162.548 37.9986 51.5285 37.9978 -223.351 40.4413 51.529 40.4422 -133.846 GPRESSURE: 2819000 -112.123 21.2455 57.6981 65.9111 -168.058 103.588 -35.5316 82.0869 -137.377 PRESSAVG: 2819000 9.64488 35.5932 -47.9239 35.5933 -14.8794 37.8919 -47.9239 37.8919 5.18112 GPRESSAVG: 2819000 10.0649 35.4601 -47.7107 35.8478 -14.9757 38.4668 -48.1402 38.0163 4.82791 TIMING: 2819000 CPU: 7348.75, 0.00256752/step Wall: 7348.75, 0.00256752/step, 5.1215 hours remaining, 211.707031 MB of memory in use. ENERGY: 2819000 596.1496 1849.0409 1725.9029 100.2840 -212646.8858 18234.1893 0.0000 0.0000 34437.2121 -155704.1072 298.6574 -190141.3192 -155604.3528 298.2107 -173.2482 -139.1861 562250.3674 -0.0178 -0.0276 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 2820000 -87.2921 -131.178 -111.182 -131.178 158.811 -52.0628 -111.183 -52.0617 -353.614 GPRESSURE: 2820000 -61.294 -162.238 -158.929 -92.5756 186.331 -70.2544 -154.226 -37.983 -302.022 PRESSAVG: 2820000 0.538494 -0.35399 -11.0886 -0.353978 -18.2747 3.26387 -11.0886 3.26384 29.8389 GPRESSAVG: 2820000 0.329732 -0.134079 -11.0768 -0.518742 -18.2902 2.8645 -11.3036 3.16324 30.153 TIMING: 2820000 CPU: 7351.35, 0.00259801/step Wall: 7351.35, 0.00259801/step, 5.18158 hours remaining, 211.832031 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: 2820000 600.5385 1776.2729 1740.7703 108.9760 -212419.4149 18147.7331 0.0000 0.0000 34386.4771 -155658.6469 298.2174 -190045.1240 -155560.1640 298.5026 -94.0316 -58.9949 561886.7182 4.0342 4.0642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2820000 LDB: ============= START OF LOAD BALANCING ============== 7355.39 LDB: ============== END OF LOAD BALANCING =============== 7355.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7355.4 LDB: ============= START OF LOAD BALANCING ============== 7355.65 LDB: Largest compute 5794 load 0.023264 is 19.5% of average load 0.119021 LDB: Average compute 0.001338 is 1.1% of average load 0.119021 LDB: TIME 7355.66 LOAD: AVG 0.119021 MAX 0.162121 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.152 MB LDB: TIME 7355.66 LOAD: AVG 0.119021 MAX 0.162121 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.152 MB LDB: TIME 7355.66 LOAD: AVG 0.119021 MAX 0.162121 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.152 MB LDB: ============== END OF LOAD BALANCING =============== 7355.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7355.66 PRESSURE: 2821000 -174.64 43.6446 -99.9778 43.6444 3.15925 18.6825 -99.9775 18.6837 -80.7912 GPRESSURE: 2821000 -125.997 124.731 -174.101 28.4554 27.1114 100.345 -6.766 -43.6469 -63.8321 PRESSAVG: 2821000 -15.4425 -19.4671 -9.60971 -19.4671 17.7476 -3.91636 -9.60971 -3.9163 1.3042 GPRESSAVG: 2821000 -15.0583 -19.5956 -9.51074 -19.3842 17.7368 -3.69686 -9.54433 -4.43809 1.14445 TIMING: 2821000 CPU: 7353.94, 0.00258339/step Wall: 7353.94, 0.00258339/step, 5.15171 hours remaining, 212.546875 MB of memory in use. ENERGY: 2821000 614.9428 1824.4341 1757.5285 115.7062 -212573.8398 18134.1132 0.0000 0.0000 34245.3994 -155881.7155 296.9939 -190127.1149 -155793.1842 298.1033 -84.0907 -54.2393 562498.3398 1.2031 1.2743 PRESSURE: 2822000 257.909 35.2733 -8.08064 35.2737 389.793 -16.5088 -8.07978 -16.5089 11.6269 GPRESSURE: 2822000 290.564 -7.41116 35.5216 15.5192 415.9 2.96105 -108.542 28.5177 51.487 PRESSAVG: 2822000 3.20519 14.5871 -26.0442 14.5871 -0.611781 -4.47026 -26.0443 -4.47026 3.27284 GPRESSAVG: 2822000 3.29968 14.8933 -26.2832 14.3175 -0.492318 -4.90302 -25.809 -3.85047 3.46971 TIMING: 2822000 CPU: 7356.5, 0.00256278/step Wall: 7356.5, 0.00256278/step, 5.10991 hours remaining, 212.546875 MB of memory in use. ENERGY: 2822000 603.6884 1730.2722 1737.6202 96.3102 -212766.6192 18614.4817 0.0000 0.0000 34469.9090 -155514.3375 298.9409 -189984.2466 -155422.0528 297.5159 219.7765 252.6504 561403.0303 1.9554 2.0924 PRESSURE: 2823000 203.162 -74.7978 -80.1353 -74.7984 -121.954 -70.9366 -80.1351 -70.9355 -260.773 GPRESSURE: 2823000 228.661 -145.975 -28.9687 27.1544 -84.7711 -43.7588 -109.582 -81.1164 -226.084 PRESSAVG: 2823000 11.4148 6.71013 -0.690731 6.71012 -24.4688 -5.94698 -0.690723 -5.947 8.47656 GPRESSAVG: 2823000 11.0967 7.09224 -0.504996 6.7812 -24.6262 -5.39268 -0.762439 -6.34335 8.43763 TIMING: 2823000 CPU: 7359.06, 0.00256447/step Wall: 7359.06, 0.00256447/step, 5.11256 hours remaining, 212.546875 MB of memory in use. ENERGY: 2823000 619.1997 1718.9240 1749.1378 101.3420 -212203.1635 18184.6245 0.0000 0.0000 34492.7848 -155337.1508 299.1393 -189829.9356 -155245.8198 298.9244 -59.8550 -27.3981 563594.0528 -1.5258 -1.6973 PRESSURE: 2824000 163.454 -132.795 -5.50852 -132.796 111.898 84.3685 -5.509 84.3677 105.057 GPRESSURE: 2824000 152.15 -167.945 -76.5366 -100.886 179.962 84.7029 18.5931 12.4184 142.801 PRESSAVG: 2824000 -6.85591 -18.9575 18.2361 -18.9576 -15.5566 10.7957 18.2361 10.7957 23.8955 GPRESSAVG: 2824000 -7.07525 -19.3562 18.5292 -18.6981 -15.1676 10.4104 18.5691 10.9356 23.62 TIMING: 2824000 CPU: 7361.63, 0.00256999/step Wall: 7361.63, 0.00256999/step, 5.12284 hours remaining, 212.546875 MB of memory in use. ENERGY: 2824000 607.4376 1767.7934 1742.8775 109.5342 -212639.2373 18482.3689 0.0000 0.0000 34490.6717 -155438.5540 299.1210 -189929.2257 -155343.5429 297.9829 126.8028 158.3043 561322.5788 0.4943 0.4591 LDB: ============= START OF LOAD BALANCING ============== 7365.67 LDB: ============== END OF LOAD BALANCING =============== 7365.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7365.67 LDB: ============= START OF LOAD BALANCING ============== 7365.93 LDB: Largest compute 5794 load 0.023148 is 19.4% of average load 0.119013 LDB: Average compute 0.001335 is 1.1% of average load 0.119013 LDB: TIME 7365.93 LOAD: AVG 0.119013 MAX 0.164096 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.652 MB LDB: TIME 7365.93 LOAD: AVG 0.119013 MAX 0.164096 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.852 MB LDB: TIME 7365.93 LOAD: AVG 0.119013 MAX 0.164096 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.852 MB LDB: ============== END OF LOAD BALANCING =============== 7365.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7365.94 PRESSURE: 2825000 177.478 27.4753 2.26954 27.4749 -137.517 -111.07 2.26922 -111.071 -155.418 GPRESSURE: 2825000 160.018 -18.9129 90.1577 52.4296 -114.712 -150.496 -105.975 -185.366 -70.9171 PRESSAVG: 2825000 23.9224 -9.66569 34.7377 -9.66567 -13.1503 0.0185615 34.7377 0.0185285 1.6022 GPRESSAVG: 2825000 23.8244 -9.94791 34.6478 -9.33432 -13.4222 -0.148508 34.5479 -0.289286 1.97735 TIMING: 2825000 CPU: 7364.21, 0.00257578/step Wall: 7364.21, 0.00257578/step, 5.13368 hours remaining, 212.218750 MB of memory in use. ENERGY: 2825000 622.3495 1815.5073 1739.1418 105.5378 -212307.7745 18294.4061 0.0000 0.0000 34670.1933 -155060.6388 300.6779 -189730.8321 -154967.2386 299.1604 -38.4854 -8.5370 563727.7598 4.1248 4.1265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2825000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2825000 WRITING COORDINATES TO RESTART FILE AT STEP 2825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2826000 25.696 -130.238 1.61567 -130.239 -112.261 51.4892 1.61563 51.4902 -52.5584 GPRESSURE: 2826000 2.87343 -141.017 27.8483 -167.812 -65.4517 60.6411 88.6454 -8.19509 24.8154 PRESSAVG: 2826000 10.4117 18.8049 -2.66867 18.8049 4.6464 16.8429 -2.66868 16.8429 -5.7306 GPRESSAVG: 2826000 10.5931 19.0767 -2.69033 18.1848 4.66947 16.5364 -3.10982 17.1569 -6.05779 TIMING: 2826000 CPU: 7366.79, 0.00257842/step Wall: 7366.79, 0.00257842/step, 5.13822 hours remaining, 212.218750 MB of memory in use. ENERGY: 2826000 632.1689 1833.3208 1744.5092 105.0742 -212468.7371 18366.9442 0.0000 0.0000 34683.4446 -155103.2751 300.7928 -189786.7197 -155010.6321 299.9734 -46.3746 -12.5876 562703.9838 3.1092 3.0683 PRESSURE: 2827000 55.8476 97.3142 103.655 97.3141 82.7384 -48.7674 103.655 -48.7671 80.0907 GPRESSURE: 2827000 99.5212 135.39 40.7382 -39.2053 98.278 11.8223 141.673 -155.907 100.735 PRESSAVG: 2827000 -5.32512 5.14092 17.5975 5.14097 25.9822 32.3252 17.5975 32.3252 -8.46424 GPRESSAVG: 2827000 -5.40911 5.13233 17.4916 5.01213 25.8829 32.7067 17.4479 31.9258 -8.18992 TIMING: 2827000 CPU: 7369.36, 0.00256862/step Wall: 7369.36, 0.00256862/step, 5.11798 hours remaining, 212.218750 MB of memory in use. ENERGY: 2827000 600.4125 1856.3238 1753.3440 96.5985 -212689.6523 18433.4462 0.0000 0.0000 34581.5820 -155367.9453 299.9094 -189949.5273 -155276.8092 299.4766 72.8922 99.5115 561646.8723 4.0643 4.0946 PRESSURE: 2828000 110.119 14.8664 -87.171 14.8663 58.3571 -45.116 -87.1715 -45.1153 -164.771 GPRESSURE: 2828000 187.289 80.8132 -106.141 18.8391 57.5346 -2.65396 -130.768 -98.7659 -139.194 PRESSAVG: 2828000 -4.14462 23.4181 -28.8809 23.4181 6.89604 6.40678 -28.8809 6.40677 4.9451 GPRESSAVG: 2828000 -4.23105 23.2068 -29.014 23.5534 6.90923 6.12861 -28.7514 6.47108 5.03185 TIMING: 2828000 CPU: 7371.92, 0.00256396/step Wall: 7371.92, 0.00256396/step, 5.10799 hours remaining, 212.218750 MB of memory in use. ENERGY: 2828000 615.5879 1756.7440 1709.4545 94.2716 -212674.2275 18414.5715 0.0000 0.0000 34507.5519 -155576.0461 299.2674 -190083.5980 -155480.2505 298.7021 1.2352 35.2097 561736.1483 2.5655 2.5700 LDB: ============= START OF LOAD BALANCING ============== 7375.96 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7375.96 LDB: =============== DONE WITH MIGRATION ================ 7375.97 LDB: ============= START OF LOAD BALANCING ============== 7376.22 LDB: Largest compute 5795 load 0.023566 is 19.8% of average load 0.118970 LDB: Average compute 0.001338 is 1.1% of average load 0.118970 LDB: TIME 7376.23 LOAD: AVG 0.11897 MAX 0.161002 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 7376.23 LOAD: AVG 0.11897 MAX 0.161002 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 7376.23 LOAD: AVG 0.11897 MAX 0.161002 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7376.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7376.23 PRESSURE: 2829000 -203.108 71.6175 77.8968 71.6166 273.333 -154.354 77.8962 -154.353 87.7746 GPRESSURE: 2829000 -192.449 51.7969 69.2492 94.3201 322.576 -174.85 115.906 -143.274 127.428 PRESSAVG: 2829000 28.5438 -7.68407 0.524444 -7.68408 -15.8268 -14.4472 0.524474 -14.4473 -19.3738 GPRESSAVG: 2829000 28.63 -8.28954 0.283723 -7.42835 -15.7253 -14.5015 0.603392 -13.6891 -19.6881 TIMING: 2829000 CPU: 7374.51, 0.00259251/step Wall: 7374.51, 0.00259251/step, 5.16414 hours remaining, 211.824219 MB of memory in use. ENERGY: 2829000 604.3890 1744.5307 1728.4605 96.1067 -212574.7577 18309.6805 0.0000 0.0000 34815.3293 -155276.2609 301.9366 -190091.5902 -155182.9867 299.2057 52.6668 85.8518 559788.5040 -2.2189 -2.2611 WRITING VELOCITIES TO RESTART FILE AT STEP 2830000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2830000 WRITING COORDINATES TO RESTART FILE AT STEP 2830000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2830000 19.0449 -8.1504 185.086 -8.14965 12.394 89.8744 185.085 89.8773 -191.323 GPRESSURE: 2830000 19.8801 -32.1374 114.366 5.02278 87.6295 64.3894 244.666 113.703 -167.268 PRESSAVG: 2830000 1.64071 10.0525 -6.55449 10.0525 17.7101 11.5081 -6.55446 11.5081 -19.7021 GPRESSAVG: 2830000 1.56612 10.6544 -6.25312 9.5149 17.44 11.7783 -6.57604 11.0634 -19.5245 TIMING: 2830000 CPU: 7377.17, 0.0026614/step Wall: 7377.17, 0.0026614/step, 5.30063 hours remaining, 212.027344 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: 2830000 641.4178 1748.1462 1703.6487 116.1575 -212460.5097 18306.3213 0.0000 0.0000 34510.0203 -155434.7979 299.2888 -189944.8182 -155339.5311 299.5016 -53.2946 -19.9194 561006.3673 -0.1171 -0.1728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2830000 PRESSURE: 2831000 -34.8827 40.3806 -7.9405 40.3811 -188.824 74.6353 -7.9402 74.6356 9.0194 GPRESSURE: 2831000 -54.2428 92.1309 -61.8903 17.5076 -132.128 17.4871 30.1912 88.3496 51.2133 PRESSAVG: 2831000 -24.707 -7.26613 -10.0096 -7.2661 17.7744 23.3082 -10.0096 23.3083 8.79922 GPRESSAVG: 2831000 -24.7267 -7.32822 -10.2205 -6.91751 17.7745 22.9424 -9.53101 23.5763 8.77913 TIMING: 2831000 CPU: 7379.75, 0.00257445/step Wall: 7379.75, 0.00257445/step, 5.12674 hours remaining, 212.027344 MB of memory in use. ENERGY: 2831000 590.2826 1783.2037 1738.9301 100.2754 -212022.2646 18066.0797 0.0000 0.0000 34309.9685 -155433.5247 297.5538 -189743.4932 -155341.2599 299.3008 -71.5625 -45.0526 561441.0804 0.6222 0.6090 PRESSURE: 2832000 -23.358 -0.0843344 71.2891 -0.0857254 -47.2128 18.6507 71.2893 18.6508 76.5893 GPRESSURE: 2832000 27.934 89.7757 -2.70917 39.1922 -12.4676 38.1511 126.486 -55.6167 89.0269 PRESSAVG: 2832000 35.2281 2.31262 31.8536 2.31267 -7.4226 0.480401 31.8536 0.480397 -18.4551 GPRESSAVG: 2832000 35.2673 2.24201 32.0572 2.50128 -7.61588 0.735354 30.8975 -0.234849 -18.1083 TIMING: 2832000 CPU: 7382.32, 0.00256772/step Wall: 7382.32, 0.00256772/step, 5.11262 hours remaining, 212.027344 MB of memory in use. ENERGY: 2832000 572.3750 1749.8547 1745.7946 100.0603 -212113.2431 18095.8084 0.0000 0.0000 34771.7907 -155077.5596 301.5590 -189849.3502 -154986.6689 299.1644 2.0062 34.8311 561099.6064 3.1168 3.1810 LDB: ============= START OF LOAD BALANCING ============== 7386.35 LDB: ============== END OF LOAD BALANCING =============== 7386.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7386.36 LDB: ============= START OF LOAD BALANCING ============== 7386.61 LDB: Largest compute 5794 load 0.024488 is 20.6% of average load 0.119001 LDB: Average compute 0.001340 is 1.1% of average load 0.119001 LDB: TIME 7386.62 LOAD: AVG 0.119001 MAX 0.163937 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 7386.62 LOAD: AVG 0.119001 MAX 0.163937 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: TIME 7386.62 LOAD: AVG 0.119001 MAX 0.163937 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: ============== END OF LOAD BALANCING =============== 7386.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7386.62 PRESSURE: 2833000 170.826 -116.21 0.721624 -116.208 1.1315 -30.2475 0.722457 -30.2476 -18.3211 GPRESSURE: 2833000 207.917 -23.3804 20.2954 -214.634 44.3179 -65.5821 -66.3168 -117.365 0.792693 PRESSAVG: 2833000 10.2893 15.203 -6.89166 15.2031 -1.79466 -23.8749 -6.89166 -23.875 -11.074 GPRESSAVG: 2833000 10.3653 15.6706 -7.07333 15.3131 -1.70354 -23.7591 -6.58292 -23.3814 -11.3251 TIMING: 2833000 CPU: 7384.9, 0.00258527/step Wall: 7384.9, 0.00258527/step, 5.14684 hours remaining, 211.117188 MB of memory in use. ENERGY: 2833000 596.0606 1804.9538 1747.4683 105.7341 -212139.3499 18268.8849 0.0000 0.0000 34754.9261 -154861.3221 301.4127 -189616.2482 -154760.6677 300.7835 51.2122 84.3427 561484.5730 -0.8598 -0.8878 PRESSURE: 2834000 -166.603 -136.845 105.905 -136.844 67.1573 178.261 105.906 178.262 -230.208 GPRESSURE: 2834000 -109.366 -77.0285 98.9947 -202.649 26.3454 290.618 87.3644 142.898 -143.366 PRESSAVG: 2834000 -9.27981 -16.4144 -17.5731 -16.4144 75.0362 -12.161 -17.5731 -12.161 -62.8795 GPRESSAVG: 2834000 -9.31762 -16.528 -17.8781 -16.2773 74.9747 -12.0784 -17.1705 -12.3444 -62.7503 TIMING: 2834000 CPU: 7387.46, 0.00256092/step Wall: 7387.46, 0.00256092/step, 5.09765 hours remaining, 211.117188 MB of memory in use. ENERGY: 2834000 623.7720 1824.3376 1735.8005 96.7821 -211710.5046 17927.2011 0.0000 0.0000 34748.1832 -154754.4280 301.3543 -189502.6112 -154657.2819 300.9607 -109.8844 -75.4620 562580.7572 0.9589 0.9689 PRESSURE: 2835000 158.283 -103.226 -27.3609 -103.227 -169.759 -21.8669 -27.3619 -21.8656 -111.892 GPRESSURE: 2835000 125.714 -135.397 -139.541 -105.793 -114.892 81.9296 15.4121 -30.0418 -46.0215 PRESSAVG: 2835000 -14.7327 -35.5768 18.162 -35.5768 18.0061 -1.87896 18.162 -1.87893 -3.14572 GPRESSAVG: 2835000 -14.741 -35.9353 18.2694 -35.837 18.1599 -1.73521 17.8982 -2.01752 -3.13143 TIMING: 2835000 CPU: 7390.03, 0.00256521/step Wall: 7390.03, 0.00256521/step, 5.10548 hours remaining, 211.117188 MB of memory in use. ENERGY: 2835000 621.8089 1851.6612 1704.9670 91.4743 -212699.8999 18386.1349 0.0000 0.0000 34469.9575 -155573.8961 298.9413 -190043.8536 -155477.7704 299.9301 -41.1227 -11.7332 560444.8199 0.0426 0.0958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2835000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2835000 WRITING COORDINATES TO RESTART FILE AT STEP 2835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2836000 -279.292 -43.6059 -56.7321 -43.6046 -240.602 66.4554 -56.734 66.4554 -50.6169 GPRESSURE: 2836000 -227.53 -67.4567 -68.8902 40.1463 -209.451 45.6708 -86.3482 80.5656 -42.9629 PRESSAVG: 2836000 12.3036 6.54177 18.8572 6.54179 5.66592 -5.57356 18.8572 -5.57357 -10.4763 GPRESSAVG: 2836000 12.214 6.89584 19.2048 6.8168 5.62079 -5.7065 18.878 -5.18144 -10.5415 TIMING: 2836000 CPU: 7392.7, 0.00267189/step Wall: 7392.7, 0.00267189/step, 5.31706 hours remaining, 211.117188 MB of memory in use. ENERGY: 2836000 608.6850 1770.3485 1733.0922 94.7489 -212457.0644 18051.1317 0.0000 0.0000 34299.0486 -155900.0095 297.4591 -190199.0580 -155809.2826 298.2389 -190.1701 -159.9814 562348.0226 2.4977 2.4311 LDB: ============= START OF LOAD BALANCING ============== 7396.74 LDB: ============== END OF LOAD BALANCING =============== 7396.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7396.74 LDB: ============= START OF LOAD BALANCING ============== 7397 LDB: Largest compute 5795 load 0.023531 is 19.8% of average load 0.118998 LDB: Average compute 0.001342 is 1.1% of average load 0.118998 LDB: TIME 7397 LOAD: AVG 0.118998 MAX 0.166687 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.859 MB LDB: TIME 7397 LOAD: AVG 0.118998 MAX 0.166687 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.93 MB LDB: TIME 7397 LOAD: AVG 0.118998 MAX 0.166687 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.93 MB LDB: ============== END OF LOAD BALANCING =============== 7397 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7397.01 PRESSURE: 2837000 -294.553 55.2845 35.0277 55.2852 -136.589 138.386 35.0267 138.385 -334.911 GPRESSURE: 2837000 -288.359 -52.2199 129.389 57.4542 -91.5347 66.9456 -4.03127 196.084 -292.769 PRESSAVG: 2837000 -3.34772 -19.3726 -8.27033 -19.3726 13.8154 4.05759 -8.27031 4.05756 -6.86324 GPRESSAVG: 2837000 -3.58552 -19.6367 -8.12859 -19.6863 13.8258 3.57101 -7.80208 4.39737 -6.95251 TIMING: 2837000 CPU: 7395.28, 0.00258146/step Wall: 7395.28, 0.00258146/step, 5.1364 hours remaining, 210.542969 MB of memory in use. ENERGY: 2837000 587.9781 1771.4423 1742.5892 103.2802 -212166.2197 17909.0244 0.0000 0.0000 34350.5488 -155701.3568 297.9058 -190051.9056 -155603.3720 297.5750 -255.3509 -224.2208 560999.1559 1.2015 1.0959 PRESSURE: 2838000 279.818 36.4633 180.982 36.462 -104.093 -0.450635 180.983 -0.449532 87.945 GPRESSURE: 2838000 298.713 52.8385 253.754 -34.6202 -99.0733 -104.551 178.326 -0.800059 151.761 PRESSAVG: 2838000 -18.4154 -26.7011 -19.7072 -26.7011 -8.80158 27.4771 -19.7072 27.4771 31.3322 GPRESSAVG: 2838000 -18.6474 -26.6489 -20.1616 -26.5846 -8.70269 28.3226 -19.8564 26.8768 31.4535 TIMING: 2838000 CPU: 7397.84, 0.00256316/step Wall: 7397.84, 0.00256316/step, 5.09927 hours remaining, 210.742188 MB of memory in use. ENERGY: 2838000 577.4909 1785.0437 1718.4534 105.7293 -212859.5982 18472.0972 0.0000 0.0000 34342.8195 -155857.9642 297.8387 -190200.7837 -155764.5582 298.0320 87.8901 117.1335 561279.5490 1.3717 1.3678 PRESSURE: 2839000 -81.8913 147.099 140.831 147.099 8.60233 28.0185 140.831 28.018 28.5203 GPRESSURE: 2839000 -33.8966 98.1765 204.384 238.152 -23.6575 46.1674 118.947 -9.84611 116.41 PRESSAVG: 2839000 -20.1926 -13.6448 -17.7443 -13.6448 -3.07211 9.3152 -17.7443 9.31515 42.3063 GPRESSAVG: 2839000 -20.0949 -13.8391 -17.0425 -13.5249 -3.18294 8.59169 -17.5502 10.085 42.1417 TIMING: 2839000 CPU: 7400.41, 0.0025639/step Wall: 7400.41, 0.0025639/step, 5.10003 hours remaining, 210.742188 MB of memory in use. ENERGY: 2839000 622.7575 1780.0320 1752.6898 95.3506 -212702.6160 18287.6151 0.0000 0.0000 34372.3857 -155791.7853 298.0952 -190164.1711 -155695.6015 297.2831 -14.9229 19.6187 560161.0771 6.3472 6.2879 WRITING COORDINATES TO DCD FILE MD.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 -107.901 139.779 -82.009 139.78 -182.767 -93.8832 -82.0081 -93.8826 -261.809 GPRESSURE: 2840000 -99.8483 153.259 -108.224 50.5149 -123.985 -137.451 9.10333 -132.444 -240.479 PRESSAVG: 2840000 -28.4019 0.631081 20.2898 0.631121 31.509 -11.7865 20.2899 -11.7865 11.1454 GPRESSAVG: 2840000 -28.2117 0.333897 19.8082 0.28322 31.4427 -11.8028 20.4817 -11.8041 11.2811 TIMING: 2840000 CPU: 7404.99, 0.00457977/step Wall: 7404.99, 0.00457977/step, 9.10865 hours remaining, 210.742188 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: 2840000 631.8366 1811.5619 1748.7173 101.6424 -211980.8538 17913.5659 0.0000 0.0000 34612.9916 -155160.5382 300.1818 -189773.5298 -155062.9320 298.7981 -184.1587 -154.7707 562081.7558 4.7509 4.8374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2840000 LDB: ============= START OF LOAD BALANCING ============== 7409.03 LDB: ============== END OF LOAD BALANCING =============== 7409.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7409.03 LDB: ============= START OF LOAD BALANCING ============== 7409.29 LDB: Largest compute 5795 load 0.023420 is 19.7% of average load 0.119070 LDB: Average compute 0.001340 is 1.1% of average load 0.119070 LDB: TIME 7409.29 LOAD: AVG 0.11907 MAX 0.165985 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 7409.29 LOAD: AVG 0.11907 MAX 0.165985 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: TIME 7409.29 LOAD: AVG 0.11907 MAX 0.165985 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: ============== END OF LOAD BALANCING =============== 7409.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7409.3 PRESSURE: 2841000 -295.323 -19.7844 -46.9747 -19.7848 -132.643 55.9178 -46.9753 55.9159 34.236 GPRESSURE: 2841000 -222.768 -39.7635 -160.261 -31.9361 -104.394 24.5769 32.3914 125.668 19.8403 PRESSAVG: 2841000 -39.3054 3.76522 19.1277 3.7652 27.5922 -18.2062 19.1277 -18.2062 4.55979 GPRESSAVG: 2841000 -39.5214 4.19744 19.3378 3.94286 27.6799 -17.6305 19.0044 -18.4948 4.69692 TIMING: 2841000 CPU: 7407.57, 0.00258439/step Wall: 7407.57, 0.00258439/step, 5.13934 hours remaining, 212.285156 MB of memory in use. ENERGY: 2841000 606.5527 1747.3688 1744.8325 119.7082 -212517.8188 18249.3919 0.0000 0.0000 34677.9855 -155371.9793 300.7455 -190049.9648 -155275.8666 299.8025 -131.2431 -102.4404 562348.7022 -2.3845 -2.3815 PRESSURE: 2842000 133.186 117.616 18.4293 117.616 -387.641 -104.258 18.4291 -104.259 -88.9823 GPRESSURE: 2842000 101.196 221.373 -51.8952 88.5684 -330.641 -89.5557 111.435 -221.637 -2.72843 PRESSAVG: 2842000 24.468 0.175463 -15.3239 0.175493 -39.7183 -19.8938 -15.3239 -19.8938 37.0965 GPRESSAVG: 2842000 24.669 0.0262233 -15.3291 0.495387 -39.8307 -20.0238 -15.3071 -20.2839 37.3048 TIMING: 2842000 CPU: 7410.14, 0.00256969/step Wall: 7410.14, 0.00256969/step, 5.10939 hours remaining, 212.355469 MB of memory in use. ENERGY: 2842000 643.3023 1767.1497 1716.9761 102.3662 -211899.9234 18037.0197 0.0000 0.0000 34680.9348 -154952.1747 300.7711 -189633.1095 -154858.5001 299.6599 -114.4790 -77.3912 562339.8840 7.2821 7.3810 PRESSURE: 2843000 -82.6157 -20.7163 -255.207 -20.7159 -33.0363 -71.8439 -255.208 -71.844 -294.692 GPRESSURE: 2843000 -85.4251 17.4175 -254.868 -60.143 1.80796 49.2374 -181.938 -140.062 -215.38 PRESSAVG: 2843000 27.2117 5.40592 -7.25685 5.40596 -39.2845 -37.2801 -7.25689 -37.2801 -6.44494 GPRESSAVG: 2843000 27.2636 5.46622 -7.66045 4.86874 -39.4495 -37.782 -7.71774 -37.0458 -6.44569 TIMING: 2843000 CPU: 7412.71, 0.0025644/step Wall: 7412.71, 0.0025644/step, 5.09817 hours remaining, 212.355469 MB of memory in use. ENERGY: 2843000 616.7017 1797.2960 1715.0271 111.8588 -212262.9714 18219.5874 0.0000 0.0000 34443.7046 -155358.7958 298.7137 -189802.5004 -155267.8416 300.0821 -136.7812 -99.6655 561963.9302 -6.1726 -6.2106 PRESSURE: 2844000 64.7426 50.9185 -174.738 50.9193 -101.13 60.9486 -174.738 60.9483 -172.042 GPRESSURE: 2844000 57.6177 55.3737 -222.7 -11.5227 -60.7057 -54.8518 -150.628 47.8968 -102.972 PRESSAVG: 2844000 -42.697 12.5644 -9.96637 12.5644 10.9732 -3.84011 -9.96639 -3.84013 20.6447 GPRESSAVG: 2844000 -42.8203 12.6458 -9.8231 12.6827 11.3553 -3.62805 -10.0224 -3.52441 20.6317 TIMING: 2844000 CPU: 7415.27, 0.00256649/step Wall: 7415.27, 0.00256649/step, 5.10161 hours remaining, 212.355469 MB of memory in use. ENERGY: 2844000 567.3830 1719.7749 1708.2033 105.2198 -212650.7547 18267.7249 0.0000 0.0000 34498.6610 -155783.7878 299.1903 -190282.4488 -155681.8509 298.5984 -69.4767 -35.3533 562163.8693 -3.6930 -3.6111 LDB: ============= START OF LOAD BALANCING ============== 7419.31 LDB: ============== END OF LOAD BALANCING =============== 7419.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7419.31 LDB: ============= START OF LOAD BALANCING ============== 7419.56 LDB: Largest compute 5795 load 0.023816 is 20.0% of average load 0.119110 LDB: Average compute 0.001337 is 1.1% of average load 0.119110 LDB: TIME 7419.57 LOAD: AVG 0.11911 MAX 0.169181 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 7419.57 LOAD: AVG 0.11911 MAX 0.169181 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 7419.57 LOAD: AVG 0.11911 MAX 0.169181 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7419.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7419.57 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2845000 WRITING COORDINATES TO RESTART FILE AT STEP 2845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2845000 -96.2474 10.6059 44.4453 10.606 -263.613 -60.1541 44.4443 -60.1547 25.9675 GPRESSURE: 2845000 -60.6578 -22.9106 22.7602 -34.8521 -198.758 -39.3732 70.7315 -55.5967 30.6984 PRESSAVG: 2845000 29.7489 8.10819 10.3716 8.10819 15.0687 19.0042 10.3715 19.0041 -24.7556 GPRESSAVG: 2845000 29.8712 8.16158 10.5382 7.81194 15.2309 18.9427 10.6987 19.2094 -25.3331 TIMING: 2845000 CPU: 7417.92, 0.00264692/step Wall: 7417.92, 0.00264692/step, 5.26074 hours remaining, 210.804688 MB of memory in use. ENERGY: 2845000 646.2343 1811.7795 1732.3994 97.2563 -212640.0028 18344.5467 0.0000 0.0000 34346.8170 -155660.9695 297.8734 -190007.7865 -155565.4623 297.8381 -111.2978 -76.2392 563184.5559 6.6874 6.5897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2845000 PRESSURE: 2846000 -220.78 108.074 14.391 108.074 -21.8799 137.228 14.3906 137.23 -12.7413 GPRESSURE: 2846000 -138.057 96.5651 8.46184 157.806 13.5966 57.1592 17.6426 188.34 -18.9708 PRESSAVG: 2846000 -30.6265 -12.7585 14.5536 -12.7585 2.04031 -0.886345 14.5536 -0.886336 22.2066 GPRESSAVG: 2846000 -30.7502 -12.6642 14.5815 -12.3455 1.88794 -0.965486 14.6625 -1.32536 22.4198 TIMING: 2846000 CPU: 7420.49, 0.00256717/step Wall: 7420.49, 0.00256717/step, 5.10154 hours remaining, 210.804688 MB of memory in use. ENERGY: 2846000 615.6783 1821.5752 1763.5093 101.7543 -212404.9002 18239.0253 0.0000 0.0000 34598.6218 -155264.7359 300.0572 -189863.3577 -155170.1755 298.7855 -85.1336 -47.8105 561839.3247 -2.1265 -2.1475 PRESSURE: 2847000 148.159 -151.963 19.4711 -151.963 -247.31 211.415 19.4705 211.415 7.6982 GPRESSURE: 2847000 256.744 -184.834 65.8793 -137.721 -234.154 190.553 35.9529 232.363 -19.6216 PRESSAVG: 2847000 31.1165 11.2177 0.797166 11.2176 3.0559 32.4046 0.797168 32.4046 -14.025 GPRESSAVG: 2847000 31.0068 10.9792 1.37511 10.9317 3.3141 32.4409 0.435518 32.6148 -14.1812 TIMING: 2847000 CPU: 7423.05, 0.00256369/step Wall: 7423.05, 0.00256369/step, 5.0939 hours remaining, 210.804688 MB of memory in use. ENERGY: 2847000 594.9619 1752.2233 1743.9323 113.0547 -212524.4132 18362.3241 0.0000 0.0000 34348.1033 -155609.8135 297.8846 -189957.9168 -155515.3751 299.0943 -30.4845 0.9895 562193.6487 6.7158 6.7132 PRESSURE: 2848000 50.4229 -96.8477 -42.5746 -96.8465 81.8076 -2.75107 -42.575 -2.75247 -260.182 GPRESSURE: 2848000 52.1601 -116.397 -46.9629 -0.624388 133.765 48.429 35.8118 -22.5933 -201.301 PRESSAVG: 2848000 0.176608 -19.2508 -13.2002 -19.2508 -16.9686 -26.4563 -13.2002 -26.4563 13.4783 GPRESSAVG: 2848000 -0.00500043 -18.5339 -13.5658 -19.4823 -17.0939 -26.0793 -13.2228 -26.6855 13.3346 TIMING: 2848000 CPU: 7425.62, 0.00256658/step Wall: 7425.62, 0.00256658/step, 5.09894 hours remaining, 210.804688 MB of memory in use. ENERGY: 2848000 587.7595 1838.6318 1725.7036 97.2129 -212245.6206 18184.6424 0.0000 0.0000 34376.0642 -155435.6061 298.1271 -189811.6704 -155341.3780 298.9496 -42.6506 -5.1256 561714.7072 -1.1046 -1.2548 LDB: ============= START OF LOAD BALANCING ============== 7429.65 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7429.65 LDB: =============== DONE WITH MIGRATION ================ 7429.66 LDB: ============= START OF LOAD BALANCING ============== 7429.91 LDB: Largest compute 5795 load 0.024084 is 20.2% of average load 0.119101 LDB: Average compute 0.001336 is 1.1% of average load 0.119101 LDB: TIME 7429.92 LOAD: AVG 0.119101 MAX 0.169892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.867 MB LDB: TIME 7429.92 LOAD: AVG 0.119101 MAX 0.169892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.867 MB LDB: TIME 7429.92 LOAD: AVG 0.119101 MAX 0.169892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.867 MB LDB: ============== END OF LOAD BALANCING =============== 7429.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7429.92 PRESSURE: 2849000 -62.1048 -45.204 4.38618 -45.2031 -44.8786 -114.793 4.38602 -114.793 -34.0973 GPRESSURE: 2849000 -68.4147 -55.0644 -69.7593 -34.8854 38.8767 65.3848 21.3823 -153.978 -26.7648 PRESSAVG: 2849000 -8.87272 -21.1011 -18.3907 -21.1011 -12.4364 -21.6464 -18.3907 -21.6463 23.8688 GPRESSAVG: 2849000 -9.01098 -21.799 -18.092 -20.2411 -12.3356 -21.5666 -18.316 -21.6841 23.865 TIMING: 2849000 CPU: 7428.2, 0.00258515/step Wall: 7428.2, 0.00258515/step, 5.13511 hours remaining, 212.351562 MB of memory in use. ENERGY: 2849000 589.5213 1796.8208 1730.2680 107.4082 -212344.9540 18066.0322 0.0000 0.0000 34484.4370 -155570.4665 299.0669 -190054.9035 -155472.9453 298.9873 -47.0269 -18.7676 560864.8142 0.8532 0.8395 WRITING COORDINATES TO DCD FILE MD.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: 2850000 13.5614 -40.8351 -90.3015 -40.8341 -210.703 -44.563 -90.3027 -44.5617 32.1025 GPRESSURE: 2850000 -26.0099 -178.934 -100.784 102.713 -112.073 6.08416 -117.856 -135.525 61.6411 PRESSAVG: 2850000 12.6242 -14.3485 27.5741 -14.3485 -4.36924 10.7517 27.5741 10.7517 -1.47146 GPRESSAVG: 2850000 12.8533 -14.6104 27.3936 -14.1948 -4.68851 10.8402 27.5611 10.8267 -1.11081 TIMING: 2850000 CPU: 7430.81, 0.00260624/step Wall: 7430.81, 0.00260624/step, 5.17629 hours remaining, 212.546875 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: 2850000 582.9575 1813.9921 1733.3887 110.1013 -212414.9029 18211.4334 0.0000 0.0000 34426.3375 -155536.6925 298.5631 -189963.0300 -155432.6958 299.4226 -55.0130 -25.4805 561556.6507 2.2612 2.3513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2850000 PRESSURE: 2851000 -3.56105 80.7068 72.0108 80.7064 164.552 121.343 72.0093 121.345 77.8612 GPRESSURE: 2851000 22.4693 87.5669 70.2438 167.791 167.439 -4.75024 -23.6757 175.87 129.354 PRESSAVG: 2851000 10.6665 17.6484 -25.6276 17.6484 -13.4278 7.76636 -25.6275 7.76638 -4.69407 GPRESSAVG: 2851000 10.5966 18.2508 -25.5588 16.8234 -13.2799 7.52806 -25.9029 7.46348 -4.61576 TIMING: 2851000 CPU: 7433.38, 0.00257419/step Wall: 7433.38, 0.00257419/step, 5.11191 hours remaining, 212.546875 MB of memory in use. ENERGY: 2851000 569.7440 1799.9674 1733.4023 97.0445 -212554.4820 18478.0243 0.0000 0.0000 34325.7389 -155550.5607 297.6906 -189876.2996 -155461.2584 298.7876 79.6173 106.4210 562535.0455 -2.4851 -2.4330 PRESSURE: 2852000 -56.3841 -145.481 29.9941 -145.48 -92.1087 121.413 29.9941 121.413 59.2798 GPRESSURE: 2852000 -26.4457 -236.181 123.727 -94.6002 -72.7046 136.865 -0.12281 76.1575 105.159 PRESSAVG: 2852000 -6.2819 -33.7088 -26.5089 -33.7088 5.61347 24.3712 -26.509 24.3712 7.06798 GPRESSAVG: 2852000 -6.08355 -33.5874 -26.9405 -34.1882 5.67982 24.2289 -26.3752 24.7473 6.79789 TIMING: 2852000 CPU: 7435.96, 0.00257349/step Wall: 7435.96, 0.00257349/step, 5.1098 hours remaining, 212.546875 MB of memory in use. ENERGY: 2852000 619.1214 1695.6047 1748.4481 105.7943 -212245.7493 18284.9941 0.0000 0.0000 34457.3962 -155334.3904 298.8324 -189791.7866 -155243.2405 298.8053 -29.7376 2.0030 560952.5469 2.1332 2.1314 LDB: ============= START OF LOAD BALANCING ============== 7440 LDB: ============== END OF LOAD BALANCING =============== 7440 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7440 LDB: ============= START OF LOAD BALANCING ============== 7440.25 LDB: Largest compute 5797 load 0.024488 is 20.6% of average load 0.119155 LDB: Average compute 0.001339 is 1.1% of average load 0.119155 LDB: TIME 7440.26 LOAD: AVG 0.119155 MAX 0.16693 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.688 MB LDB: TIME 7440.26 LOAD: AVG 0.119155 MAX 0.16693 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.688 MB LDB: TIME 7440.26 LOAD: AVG 0.119155 MAX 0.16693 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7440.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7440.27 PRESSURE: 2853000 -32.3801 159.5 33.5014 159.5 2.069 -56.7607 33.5014 -56.7611 19.2599 GPRESSURE: 2853000 -1.74233 193.643 96.6569 115.631 19.671 -107.738 35.8945 37.298 70.27 PRESSAVG: 2853000 -35.3428 12.5184 -19.3911 12.5184 27.6038 -14.3602 -19.3911 -14.3601 -7.07971 GPRESSAVG: 2853000 -35.2552 12.5171 -19.1631 12.9143 27.2855 -14.8289 -19.5419 -14.3033 -6.86756 TIMING: 2853000 CPU: 7438.54, 0.00258848/step Wall: 7438.54, 0.00258848/step, 5.13886 hours remaining, 211.035156 MB of memory in use. ENERGY: 2853000 589.1456 1780.0564 1718.5524 112.3664 -212151.4710 18207.9458 0.0000 0.0000 34424.1880 -155319.2164 298.5444 -189743.4044 -155226.4608 299.0725 -3.6837 29.3996 560689.3706 -4.9396 -4.9457 PRESSURE: 2854000 -182.475 23.626 -17.3313 23.6245 -238.164 -61.2208 -17.3319 -61.2215 -22.8148 GPRESSURE: 2854000 -130.773 55.0926 -38.8502 -21.2664 -269.062 -42.3215 -55.7293 -4.01225 37.6711 PRESSAVG: 2854000 -14.6673 14.5076 -9.90882 14.5076 18.5982 -1.26953 -9.90882 -1.26954 25.2238 GPRESSAVG: 2854000 -14.8232 14.3659 -10.1106 14.7632 18.8381 -0.456555 -9.6729 -1.27212 25.0298 TIMING: 2854000 CPU: 7441.11, 0.00256686/step Wall: 7441.11, 0.00256686/step, 5.09522 hours remaining, 211.035156 MB of memory in use. ENERGY: 2854000 587.6729 1812.2447 1747.1723 100.7389 -211883.9959 17852.3432 0.0000 0.0000 34534.1999 -155249.6240 299.4985 -189783.8240 -155156.1516 299.6289 -147.8181 -120.7214 561645.3153 9.7182 9.6816 WRITING VELOCITIES TO RESTART FILE AT STEP 2855000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2855000 WRITING COORDINATES TO RESTART FILE AT STEP 2855000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2855000 187.106 -90.8919 -99.6226 -90.8921 220.29 -54.4464 -99.6233 -54.448 49.8843 GPRESSURE: 2855000 234.106 9.91567 -77.4169 -98.4932 265.827 -21.4795 -130.516 -67.2469 54.4407 PRESSAVG: 2855000 -6.58463 11.3175 -10.4481 11.3175 25.3781 -4.75662 -10.4481 -4.75665 -17.8511 GPRESSAVG: 2855000 -6.81282 11.1121 -10.3353 11.1077 25.3473 -4.77066 -10.3043 -4.95889 -17.7764 TIMING: 2855000 CPU: 7444.2, 0.00308842/step Wall: 7444.2, 0.00308842/step, 6.12965 hours remaining, 211.035156 MB of memory in use. ENERGY: 2855000 585.0729 1734.9635 1749.3588 90.3152 -212354.8445 18395.5608 0.0000 0.0000 34570.8752 -155228.6981 299.8166 -189799.5732 -155137.1240 299.9392 152.4266 184.7913 561314.7440 0.3141 0.2527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2855000 PRESSURE: 2856000 18.425 98.0588 -71.7074 98.0587 166.884 11.445 -71.7075 11.4452 213.732 GPRESSURE: 2856000 39.4043 181.759 -66.439 -31.2672 243.275 124.085 -104.036 -4.96602 220.07 PRESSAVG: 2856000 -20.5489 10.8586 7.5209 10.8586 10.7549 -19.8593 7.52088 -19.8593 4.01626 GPRESSAVG: 2856000 -20.3324 10.7026 7.84797 10.689 10.8785 -20.0946 7.2603 -19.4196 3.94104 TIMING: 2856000 CPU: 7446.78, 0.00257547/step Wall: 7446.78, 0.00257547/step, 5.11087 hours remaining, 211.035156 MB of memory in use. ENERGY: 2856000 559.2086 1748.9102 1788.5884 106.5628 -212630.4491 18566.2120 0.0000 0.0000 34268.9114 -155592.0557 297.1978 -189860.9671 -155503.8425 299.1057 133.0137 167.5831 561650.0730 -1.9259 -1.8376 LDB: ============= START OF LOAD BALANCING ============== 7450.81 LDB: ============== END OF LOAD BALANCING =============== 7450.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7450.81 LDB: ============= START OF LOAD BALANCING ============== 7451.07 LDB: Largest compute 5797 load 0.024666 is 20.7% of average load 0.119082 LDB: Average compute 0.001335 is 1.1% of average load 0.119082 LDB: TIME 7451.07 LOAD: AVG 0.119082 MAX 0.166976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 7451.07 LOAD: AVG 0.119082 MAX 0.166976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 7451.07 LOAD: AVG 0.119082 MAX 0.166976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7451.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7451.08 PRESSURE: 2857000 -0.0487484 71.6597 69.9438 71.6591 16.4848 51.0187 69.9438 51.0197 83.9742 GPRESSURE: 2857000 8.25853 57.8619 148.643 82.7691 57.8558 -45.9249 -60.1661 126.468 128.184 PRESSAVG: 2857000 27.7745 -10.7868 -9.41103 -10.7868 -13.5246 20.2045 -9.41105 20.2045 1.93266 GPRESSAVG: 2857000 27.7875 -10.9933 -9.8449 -10.4651 -13.6291 20.4341 -9.5567 19.9275 2.26544 TIMING: 2857000 CPU: 7449.35, 0.00257958/step Wall: 7449.35, 0.00257958/step, 5.11831 hours remaining, 211.035156 MB of memory in use. ENERGY: 2857000 618.3796 1719.9511 1763.1900 110.1244 -212886.2271 18495.6196 0.0000 0.0000 34395.7732 -155783.1891 298.2980 -190178.9623 -155692.9467 298.1880 33.4701 64.7661 561897.7605 5.3942 5.4746 PRESSURE: 2858000 -207.283 -55.7156 87.1862 -55.7153 -49.0866 10.5921 87.1874 10.5909 -183.418 GPRESSURE: 2858000 -142.477 -65.6042 48.1812 -23.6965 -14.543 100.393 34.4573 35.4846 -187.579 PRESSAVG: 2858000 15.1069 -39.0128 17.4023 -39.0128 -5.59535 -1.86008 17.4023 -1.86005 -6.01087 GPRESSAVG: 2858000 15.2634 -38.7334 17.2467 -39.2125 -5.57165 -2.27564 17.5914 -1.43973 -6.05666 TIMING: 2858000 CPU: 7451.93, 0.00257336/step Wall: 7451.93, 0.00257336/step, 5.10526 hours remaining, 211.035156 MB of memory in use. ENERGY: 2858000 614.5214 1814.9900 1723.9232 106.6965 -212697.1019 18250.7657 0.0000 0.0000 34493.9490 -155692.2563 299.1494 -190186.2052 -155597.1570 298.3015 -146.5959 -114.8661 561128.8488 1.1669 1.2117 PRESSURE: 2859000 -123.982 0.180649 61.2763 0.180272 -225.076 -76.0275 61.2765 -76.0277 61.7726 GPRESSURE: 2859000 -111.148 -58.5271 15.242 29.091 -165.272 -84.2094 142.517 -35.9156 82.1414 PRESSAVG: 2859000 9.11459 9.40761 -12.605 9.4076 -24.8958 12.102 -12.605 12.102 5.18403 GPRESSAVG: 2859000 8.89899 8.96939 -12.4575 9.54007 -24.6262 12.2029 -12.8108 11.8067 5.19813 TIMING: 2859000 CPU: 7454.5, 0.00257424/step Wall: 7454.5, 0.00257424/step, 5.1063 hours remaining, 211.035156 MB of memory in use. ENERGY: 2859000 633.0561 1756.7741 1732.5733 107.8875 -212342.8542 18126.2142 0.0000 0.0000 34275.7414 -155710.6076 297.2570 -189986.3490 -155615.8711 298.5606 -95.7619 -64.7596 561610.5975 -3.5324 -3.5097 PRESSURE: 2860000 -155.778 -1.94875 39.4217 -1.94736 -289.542 75.1973 39.4219 75.1964 -99.5649 GPRESSURE: 2860000 -134.425 -52.8382 -20.2924 13.4357 -280.874 93.1263 28.9651 62.9547 -11.5541 PRESSAVG: 2860000 27.2506 19.1173 -7.64424 19.1173 -26.7689 16.8272 -7.64424 16.8272 11.5649 GPRESSAVG: 2860000 27.3779 19.2626 -7.29864 19.1665 -26.9718 16.91 -8.03454 17.0229 11.484 TIMING: 2860000 CPU: 7457.08, 0.00257365/step Wall: 7457.08, 0.00257365/step, 5.10441 hours remaining, 211.035156 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: 2860000 608.4505 1776.1942 1741.5324 97.6379 -212461.0279 18102.9973 0.0000 0.0000 34562.2255 -155571.9901 299.7415 -190134.2156 -155477.0009 298.7878 -181.6281 -142.2844 562223.9677 4.0155 3.9634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2860000 WRITING COORDINATES TO DCD FILE MD.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 ============== 7461.21 LDB: ============== END OF LOAD BALANCING =============== 7461.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7461.21 LDB: ============= START OF LOAD BALANCING ============== 7461.47 LDB: Largest compute 5797 load 0.026005 is 21.8% of average load 0.119130 LDB: Average compute 0.001333 is 1.1% of average load 0.119130 LDB: TIME 7461.47 LOAD: AVG 0.11913 MAX 0.166962 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.426 MB LDB: TIME 7461.47 LOAD: AVG 0.11913 MAX 0.166962 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: TIME 7461.47 LOAD: AVG 0.11913 MAX 0.166962 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7461.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7461.48 PRESSURE: 2861000 -69.1772 -96.692 -78.7251 -96.6928 -0.48096 -134.506 -78.7247 -134.506 206.733 GPRESSURE: 2861000 -44.4964 -123.712 -27.271 -77.6467 68.852 -39.1494 -93.4609 -79.2537 202.186 PRESSAVG: 2861000 22.3526 11.9415 -24.8032 11.9415 -3.76878 -27.8491 -24.8032 -27.8491 -7.1153 GPRESSAVG: 2861000 22.3317 12.0412 -25.3161 11.9642 -3.84789 -27.6874 -24.3389 -28.361 -7.06858 TIMING: 2861000 CPU: 7459.75, 0.00267698/step Wall: 7459.75, 0.00267698/step, 5.30861 hours remaining, 212.914062 MB of memory in use. ENERGY: 2861000 630.7574 1739.2764 1735.1216 99.7769 -212443.0018 18311.3355 0.0000 0.0000 34289.3396 -155637.3943 297.3749 -189926.7339 -155551.9306 298.7877 45.6916 75.5138 561259.0623 3.8228 3.8051 PRESSURE: 2862000 -59.1612 140.775 -124.45 140.775 7.36713 99.1222 -124.45 99.1226 -89.1371 GPRESSURE: 2862000 -29.0552 147.684 -149.196 66.9936 39.2519 123.873 -134.353 109.867 -68.3423 PRESSAVG: 2862000 8.58065 -12.801 -40.288 -12.801 -18.8136 -20.0622 -40.288 -20.0622 14.7065 GPRESSAVG: 2862000 8.43912 -12.5719 -40.1389 -12.4935 -18.7065 -19.9599 -40.483 -20.1144 14.8168 TIMING: 2862000 CPU: 7462.32, 0.00256898/step Wall: 7462.32, 0.00256898/step, 5.09371 hours remaining, 213.117188 MB of memory in use. ENERGY: 2862000 572.7815 1765.5175 1731.5117 107.1636 -212266.4102 18248.4795 0.0000 0.0000 34263.9753 -155576.9811 297.1550 -189840.9564 -155481.2705 298.2035 -46.9770 -19.3819 562148.2305 1.4912 1.5165 PRESSURE: 2863000 182.755 -247.453 21.4031 -247.454 157.746 124.334 21.4029 124.332 -44.2811 GPRESSURE: 2863000 184.337 -344.599 16.1343 -160.022 152.224 226.594 12.0078 115.464 39.115 PRESSAVG: 2863000 13.7774 -5.48706 -5.06991 -5.48707 -6.54768 31.252 -5.0699 31.2521 -1.32405 GPRESSAVG: 2863000 13.9667 -5.74274 -5.2975 -5.29575 -6.6456 31.4596 -4.78805 31.0527 -1.32087 TIMING: 2863000 CPU: 7464.88, 0.00256272/step Wall: 7464.88, 0.00256272/step, 5.0806 hours remaining, 213.117188 MB of memory in use. ENERGY: 2863000 628.1294 1766.3405 1727.0263 111.7100 -212551.0329 18441.7351 0.0000 0.0000 34473.7803 -155402.3112 298.9745 -189876.0915 -155299.2000 298.8519 98.7401 125.2253 562394.7645 1.9685 2.0001 PRESSURE: 2864000 26.4834 73.3106 -150.142 73.3111 216.001 -2.33412 -150.141 -2.33415 111.129 GPRESSURE: 2864000 69.2775 36.0016 -172.916 19.3942 210.609 23.3365 -195.633 47.2571 172 PRESSAVG: 2864000 3.19259 18.4571 3.99921 18.4571 16.7258 4.1966 3.99918 4.19659 -18.1154 GPRESSAVG: 2864000 3.11011 18.5652 3.62492 17.8323 16.9591 3.97963 3.9561 4.02629 -18.1564 TIMING: 2864000 CPU: 7467.44, 0.00255962/step Wall: 7467.44, 0.00255962/step, 5.07374 hours remaining, 213.117188 MB of memory in use. ENERGY: 2864000 604.1685 1807.5243 1740.1923 91.1361 -212337.9340 18547.9277 0.0000 0.0000 34550.9592 -154996.0261 299.6438 -189546.9853 -154896.5799 299.7507 117.8713 150.6288 563864.7334 0.6010 0.6376 LDB: ============= START OF LOAD BALANCING ============== 7471.48 LDB: ============== END OF LOAD BALANCING =============== 7471.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7471.48 LDB: ============= START OF LOAD BALANCING ============== 7471.74 LDB: Largest compute 5795 load 0.023870 is 20.0% of average load 0.119089 LDB: Average compute 0.001335 is 1.1% of average load 0.119089 LDB: TIME 7471.74 LOAD: AVG 0.119089 MAX 0.166186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.035 MB LDB: TIME 7471.74 LOAD: AVG 0.119089 MAX 0.166186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.039 MB LDB: TIME 7471.74 LOAD: AVG 0.119089 MAX 0.166186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.039 MB LDB: ============== END OF LOAD BALANCING =============== 7471.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7471.75 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2865000 WRITING COORDINATES TO RESTART FILE AT STEP 2865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2865000 126.685 -27.0592 -94.8353 -27.059 -22.102 -34.7391 -94.8352 -34.7379 189.093 GPRESSURE: 2865000 128.671 53.2828 -70.3707 -17.2099 35.3445 -53.7484 -125.205 67.0258 231.555 PRESSAVG: 2865000 -0.392334 -15.8169 -25.8289 -15.8169 -2.21629 -15.34 -25.8289 -15.34 -22.038 GPRESSAVG: 2865000 -0.302155 -15.7204 -25.3872 -15.3653 -2.19091 -14.8215 -25.7526 -15.2041 -22.2275 TIMING: 2865000 CPU: 7470.06, 0.00261924/step Wall: 7470.06, 0.00261924/step, 5.19119 hours remaining, 210.546875 MB of memory in use. ENERGY: 2865000 588.9623 1812.0326 1747.2317 95.9218 -212418.6367 18464.6263 0.0000 0.0000 34315.9036 -155393.9585 297.6053 -189709.8621 -155302.7279 299.2267 97.8919 131.8568 561945.8079 -8.2155 -8.2402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2865000 PRESSURE: 2866000 171.271 -41.2794 -152.545 -41.2803 234.402 -75.9397 -152.546 -75.9411 125.418 GPRESSURE: 2866000 244.532 -54.0947 -252.251 -74.1263 222.31 -171.999 -148.989 -12.7966 155.343 PRESSAVG: 2866000 -13.0632 -14.7493 -6.67782 -14.7494 -11.0439 8.12381 -6.67781 8.12377 32.3763 GPRESSAVG: 2866000 -13.4201 -14.5254 -6.87644 -14.5919 -10.8208 7.66983 -6.26584 8.1923 32.5773 TIMING: 2866000 CPU: 7472.64, 0.00257811/step Wall: 7472.64, 0.00257811/step, 5.10896 hours remaining, 210.546875 MB of memory in use. ENERGY: 2866000 611.6611 1720.2410 1735.1614 95.8316 -212409.4810 18504.6408 0.0000 0.0000 34593.9253 -155148.0197 300.0165 -189741.9450 -155059.5298 298.9152 177.0303 207.3947 562039.5900 2.7564 2.7788 PRESSURE: 2867000 185.012 -101.373 92.2697 -101.373 45.4659 -134.749 92.2701 -134.749 -3.19585 GPRESSURE: 2867000 207.571 -130.509 64.1523 -146.75 18.3029 -137.205 145.998 -112.897 109.988 PRESSAVG: 2867000 30.0328 -18.7778 -5.88531 -18.7778 -43.0887 -18.5159 -5.8853 -18.5159 4.64393 GPRESSAVG: 2867000 30.0761 -18.8755 -5.52317 -19.0078 -43.061 -18.206 -6.11233 -18.7169 4.69049 TIMING: 2867000 CPU: 7475.21, 0.00256861/step Wall: 7475.21, 0.00256861/step, 5.08942 hours remaining, 210.546875 MB of memory in use. ENERGY: 2867000 622.1814 1789.6610 1760.2279 116.2958 -212636.9649 18372.7420 0.0000 0.0000 34552.3543 -155423.5025 299.6559 -189975.8568 -155325.8141 299.0910 75.7605 111.9540 561132.3053 -2.8040 -2.7648 PRESSURE: 2868000 -2.76914 50.3475 -62.4598 50.3466 -152.702 -67.5161 -62.4591 -67.5148 89.1321 GPRESSURE: 2868000 15.3971 31.3029 5.10785 19.6707 -109.907 -31.792 -20.4748 -65.8988 135.498 PRESSAVG: 2868000 39.4838 -0.0245828 8.38394 -0.0245327 -35.8506 -0.24739 8.38395 -0.247383 5.07832 GPRESSAVG: 2868000 39.5659 -0.441331 8.4007 0.572395 -36.0879 -0.589372 8.38062 0.0133347 5.0222 TIMING: 2868000 CPU: 7477.78, 0.00256938/step Wall: 7477.78, 0.00256938/step, 5.09022 hours remaining, 210.546875 MB of memory in use. ENERGY: 2868000 603.3757 1832.3591 1764.0768 107.6050 -212494.6189 18347.4353 0.0000 0.0000 34551.1395 -155288.6276 299.6454 -189839.7671 -155194.4448 298.7013 -22.1131 13.6629 562654.9660 2.9038 2.8334 LDB: ============= START OF LOAD BALANCING ============== 7481.82 LDB: ============== END OF LOAD BALANCING =============== 7481.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7481.82 LDB: ============= START OF LOAD BALANCING ============== 7482.08 LDB: Largest compute 5795 load 0.024869 is 20.9% of average load 0.119069 LDB: Average compute 0.001337 is 1.1% of average load 0.119069 LDB: TIME 7482.08 LOAD: AVG 0.119069 MAX 0.165412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.828 MB LDB: TIME 7482.08 LOAD: AVG 0.119069 MAX 0.165412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.828 MB LDB: TIME 7482.08 LOAD: AVG 0.119069 MAX 0.165412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.828 MB LDB: ============== END OF LOAD BALANCING =============== 7482.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7482.09 PRESSURE: 2869000 -49.3837 158.735 2.25153 158.735 56.5761 1.66408 2.25185 1.66367 -46.2622 GPRESSURE: 2869000 -42.6481 206.712 -46.9213 36.0596 91.5086 52.674 86.9821 -12.1346 13.5508 PRESSAVG: 2869000 -5.95421 19.203 10.1746 19.203 8.40907 -1.62404 10.1746 -1.62407 -9.30328 GPRESSAVG: 2869000 -6.07789 19.7158 10.1645 18.9439 8.52527 -1.93275 9.93739 -1.60615 -9.45565 TIMING: 2869000 CPU: 7480.36, 0.0025816/step Wall: 7480.36, 0.0025816/step, 5.11371 hours remaining, 211.632812 MB of memory in use. ENERGY: 2869000 595.5398 1879.8183 1743.6236 99.8779 -212395.0821 18331.7545 0.0000 0.0000 34583.8293 -155160.6387 299.9289 -189744.4680 -155063.6365 299.6455 -13.0233 20.8037 561940.4768 -2.2828 -2.3361 WRITING COORDINATES TO DCD FILE MD.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: 2870000 -114.677 -122.92 -2.9487 -122.92 -37.4217 102.062 -2.94874 102.062 149.495 GPRESSURE: 2870000 -91.9485 -153.732 27.3848 -72.3865 17.5449 91.5153 35.1679 18.3527 168.695 PRESSAVG: 2870000 -9.07263 33.0557 -9.41768 33.0557 16.6322 29.9806 -9.41766 29.9806 20.3159 GPRESSAVG: 2870000 -9.19731 32.7867 -9.46821 33.157 16.606 30.5528 -9.47069 29.5917 20.2169 TIMING: 2870000 CPU: 7482.94, 0.00257895/step Wall: 7482.94, 0.00257895/step, 5.10775 hours remaining, 211.960938 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: 2870000 592.4902 1786.7790 1735.9437 102.7158 -212275.5233 18359.4098 0.0000 0.0000 34582.8815 -155115.3034 299.9207 -189698.1849 -155024.4055 300.1673 -0.8680 31.4303 562129.3128 9.2918 9.2085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2870000 PRESSURE: 2871000 127.073 -55.6289 -126.874 -55.6289 -114.457 -15.9735 -126.872 -15.9742 -201.912 GPRESSURE: 2871000 111.552 -7.22221 -127.264 -33.7499 -119.057 -14.6601 -174.171 1.07581 -99.4667 PRESSAVG: 2871000 0.883024 -1.80764 11.7926 -1.80767 5.47785 26.1965 11.7925 26.1966 -25.1557 GPRESSAVG: 2871000 1.03465 -1.76423 11.4384 -2.14891 5.60682 25.9045 11.4438 26.0784 -25.4288 TIMING: 2871000 CPU: 7485.51, 0.00256707/step Wall: 7485.51, 0.00256707/step, 5.0835 hours remaining, 211.960938 MB of memory in use. ENERGY: 2871000 624.2232 1752.8495 1695.0164 89.5239 -212279.7626 18145.0677 0.0000 0.0000 34665.5710 -155307.5110 300.6378 -189973.0820 -155217.7519 299.7775 -63.0988 -35.6571 561515.4594 -6.2650 -6.2624 PRESSURE: 2872000 -1.4456 -140.877 -112.995 -140.877 48.9804 -158.579 -112.995 -158.577 -121.836 GPRESSURE: 2872000 58.4353 -88.1672 -135.979 -201.976 94.2514 -102.493 -75.813 -165.988 -119.733 PRESSAVG: 2872000 12.4374 2.87276 15.3004 2.87276 3.50959 10.6908 15.3004 10.6908 -10.8535 GPRESSAVG: 2872000 12.3306 3.25107 15.6438 3.08054 3.52657 10.7209 15.4528 10.8791 -10.9865 TIMING: 2872000 CPU: 7488.08, 0.00256996/step Wall: 7488.08, 0.00256996/step, 5.08852 hours remaining, 211.960938 MB of memory in use. ENERGY: 2872000 594.6056 1759.7126 1740.7999 112.8983 -212267.6145 18172.1158 0.0000 0.0000 34767.5085 -155119.9738 301.5219 -189887.4823 -155022.0521 299.4847 -24.7671 10.9846 561745.8032 1.6978 1.6236 LDB: ============= START OF LOAD BALANCING ============== 7492.11 LDB: ============== END OF LOAD BALANCING =============== 7492.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7492.12 LDB: ============= START OF LOAD BALANCING ============== 7492.37 LDB: Largest compute 5795 load 0.024382 is 20.5% of average load 0.119138 LDB: Average compute 0.001335 is 1.1% of average load 0.119138 LDB: TIME 7492.38 LOAD: AVG 0.119138 MAX 0.166485 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.059 MB LDB: TIME 7492.38 LOAD: AVG 0.119138 MAX 0.166485 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: TIME 7492.38 LOAD: AVG 0.119138 MAX 0.166485 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: ============== END OF LOAD BALANCING =============== 7492.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7492.38 PRESSURE: 2873000 -86.9228 83.5474 16.0063 83.5476 131.33 30.4617 16.006 30.4623 165.818 GPRESSURE: 2873000 -43.5435 63.9574 46.71 120.749 161.836 71.5273 90.6623 97.5578 181.902 PRESSAVG: 2873000 16.0037 -10.4233 12.5744 -10.4233 -15.6872 19.5374 12.5744 19.5374 9.11019 GPRESSAVG: 2873000 15.8564 -10.415 12.3198 -10.8149 -15.5984 19.7738 12.905 19.4003 9.40369 TIMING: 2873000 CPU: 7490.66, 0.00258227/step Wall: 7490.66, 0.00258227/step, 5.11218 hours remaining, 211.257812 MB of memory in use. ENERGY: 2873000 621.4748 1773.6742 1728.6944 103.4083 -212309.6438 18320.6336 0.0000 0.0000 34422.2178 -155339.5406 298.5273 -189761.7584 -155245.8223 299.8102 70.0749 100.0645 560429.4258 3.1422 3.2206 PRESSURE: 2874000 -67.0321 103.374 174.757 103.374 -23.5983 -5.29235 174.758 -5.2929 296.848 GPRESSURE: 2874000 5.19524 100.018 182.429 12.6746 3.49704 39.1484 191.584 -34.4002 291.901 PRESSAVG: 2874000 5.25012 -22.2876 4.77163 -22.2876 0.0446806 29.5793 4.77161 29.5792 -8.48346 GPRESSAVG: 2874000 5.44129 -22.9361 4.91236 -22.2698 -0.0580486 29.0003 4.50213 29.2615 -8.72542 TIMING: 2874000 CPU: 7493.22, 0.00256452/step Wall: 7493.22, 0.00256452/step, 5.07632 hours remaining, 211.457031 MB of memory in use. ENERGY: 2874000 586.8574 1812.9596 1741.0756 107.1864 -212480.4532 18450.3132 0.0000 0.0000 34526.5404 -155255.5207 299.4321 -189782.0611 -155159.5671 299.6143 68.7393 100.1977 563292.1213 -1.0629 -1.1141 WRITING VELOCITIES TO RESTART FILE AT STEP 2875000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2875000 WRITING COORDINATES TO RESTART FILE AT STEP 2875000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2875000 78.7132 -9.93615 -12.7139 -9.93625 52.2462 223.888 -12.7134 223.889 -91.9635 GPRESSURE: 2875000 71.3966 -112.466 47.6117 120.09 138.007 194.282 67.8053 211.474 -73.5414 PRESSAVG: 2875000 -39.5588 25.892 2.41644 25.892 23.8224 -11.1764 2.41646 -11.1764 14.8607 GPRESSAVG: 2875000 -39.5316 26.4453 2.75158 25.8318 23.7011 -10.9237 1.94592 -10.8444 15.0601 TIMING: 2875000 CPU: 7495.83, 0.0026061/step Wall: 7495.83, 0.0026061/step, 5.15791 hours remaining, 211.585938 MB of memory in use. ENERGY: 2875000 603.5954 1772.5269 1714.5483 102.4238 -212646.0538 18422.1376 0.0000 0.0000 34503.5466 -155527.2753 299.2326 -190030.8219 -155431.3115 298.9563 12.9987 45.2875 560862.8316 -0.2919 -0.2568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2875000 PRESSURE: 2876000 154.979 -137.242 -10.1375 -137.241 -210.667 -61.2192 -10.137 -61.2181 -197.756 GPRESSURE: 2876000 209.98 -108.763 81.0219 -169.068 -146.747 7.87036 20.1087 -104.244 -218.459 PRESSAVG: 2876000 -22.864 -3.41627 -2.25733 -3.41627 29.5764 -5.75193 -2.25734 -5.75193 2.79469 GPRESSAVG: 2876000 -22.9567 -3.72649 -2.7974 -3.31771 29.3448 -5.51881 -1.55702 -5.41666 3.00994 TIMING: 2876000 CPU: 7498.4, 0.00256793/step Wall: 7498.4, 0.00256793/step, 5.08164 hours remaining, 211.585938 MB of memory in use. ENERGY: 2876000 586.1569 1831.6480 1713.5042 89.9587 -212437.7466 18118.4127 0.0000 0.0000 34415.1787 -155682.8873 298.4663 -190098.0660 -155589.6716 299.4091 -84.4814 -51.7420 561892.5118 3.1690 3.1327 LDB: ============= START OF LOAD BALANCING ============== 7502.43 LDB: ============== END OF LOAD BALANCING =============== 7502.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7502.44 LDB: ============= START OF LOAD BALANCING ============== 7502.69 LDB: Largest compute 5795 load 0.025927 is 21.8% of average load 0.118996 LDB: Average compute 0.001341 is 1.1% of average load 0.118996 LDB: TIME 7502.7 LOAD: AVG 0.118996 MAX 0.165837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 7502.7 LOAD: AVG 0.118996 MAX 0.165837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 7502.7 LOAD: AVG 0.118996 MAX 0.165837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7502.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7502.7 PRESSURE: 2877000 11.7586 -149.1 -109.458 -149.099 95.5926 -2.18501 -109.458 -2.18452 189.224 GPRESSURE: 2877000 22.1643 -136.61 -154.459 -174.904 161.063 91.4524 -100.588 -161.092 199.137 PRESSAVG: 2877000 19.9695 -8.82833 11.7497 -8.82834 3.59577 20.0732 11.7497 20.0733 -14.0895 GPRESSAVG: 2877000 19.9117 -8.6156 11.5572 -8.85015 3.70475 19.4553 11.4136 19.5791 -14.3974 TIMING: 2877000 CPU: 7500.98, 0.00257941/step Wall: 7500.98, 0.00257941/step, 5.10365 hours remaining, 211.054688 MB of memory in use. ENERGY: 2877000 624.0811 1747.9364 1753.7925 97.2778 -212431.2965 18377.1861 0.0000 0.0000 34369.1216 -155461.9010 298.0668 -189831.0227 -155376.8725 297.8154 98.8585 127.4550 561263.4133 3.1586 3.0730 PRESSURE: 2878000 10.7549 -27.3773 -49.1738 -27.3779 -70.7684 73.697 -49.1742 73.6965 -230.784 GPRESSURE: 2878000 35.2563 -34.5638 -6.01752 -36.762 -75.7667 159.781 -60.6891 4.60827 -142.397 PRESSAVG: 2878000 -14.078 -40.2144 -20.7421 -40.2144 -9.27845 11.1306 -20.7421 11.1306 17.869 GPRESSAVG: 2878000 -14.0077 -40.5266 -20.4205 -40.4918 -9.40712 11.4159 -20.4527 10.981 17.9864 TIMING: 2878000 CPU: 7503.54, 0.00256627/step Wall: 7503.54, 0.00256627/step, 5.07693 hours remaining, 211.257812 MB of memory in use. ENERGY: 2878000 615.2743 1711.4713 1735.3807 101.1571 -212619.7631 18328.1829 0.0000 0.0000 34365.5126 -155762.7843 298.0355 -190128.2969 -155660.8455 298.4983 -96.9326 -60.9691 562429.0369 -1.8292 -1.8095 PRESSURE: 2879000 103.742 -78.0121 66.1776 -78.0123 56.6466 70.0529 66.1777 70.0528 -56.6336 GPRESSURE: 2879000 135.113 -118.128 91.2514 -81.3448 110.719 37.796 88.044 -2.24816 -62.255 PRESSAVG: 2879000 20.9304 -14.92 -17.7703 -14.92 3.18934 1.76523 -17.7702 1.76518 -16.4869 GPRESSAVG: 2879000 20.998 -14.7685 -17.8597 -14.8055 3.10498 1.56413 -17.8074 2.2238 -16.8036 TIMING: 2879000 CPU: 7506.11, 0.00256488/step Wall: 7506.11, 0.00256488/step, 5.07348 hours remaining, 211.257812 MB of memory in use. ENERGY: 2879000 609.8505 1788.7695 1759.4816 101.1793 -212642.8259 18480.7846 0.0000 0.0000 34349.2148 -155553.5456 297.8942 -189902.7603 -155458.3807 298.1030 34.5849 61.1924 561727.1903 2.5443 2.4331 WRITING VELOCITIES TO RESTART FILE AT STEP 2880000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2880000 WRITING COORDINATES TO RESTART FILE AT STEP 2880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2880000 132.515 5.89263 114.454 5.89254 72.9365 31.3597 114.454 31.3602 111.368 GPRESSURE: 2880000 199.719 -24.2112 87.7299 -19.9958 117.642 2.6545 147.512 14.0839 92.755 PRESSAVG: 2880000 26.4867 -4.12713 20.6693 -4.12716 -25.5142 -3.60219 20.6694 -3.60223 -9.5801 GPRESSAVG: 2880000 26.5133 -3.80082 20.6845 -4.52826 -25.6703 -3.64915 20.6625 -3.85826 -9.51346 TIMING: 2880000 CPU: 7510.35, 0.00424483/step Wall: 7510.35, 0.00424483/step, 8.39533 hours remaining, 211.257812 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: 2880000 626.0501 1813.3573 1755.0924 98.2636 -212654.6214 18496.0145 0.0000 0.0000 34444.4047 -155421.4388 298.7197 -189865.8435 -155328.8817 298.6199 105.6063 136.7055 561639.6823 -2.8692 -2.8901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2880000 LDB: ============= START OF LOAD BALANCING ============== 7514.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7514.4 LDB: =============== DONE WITH MIGRATION ================ 7514.4 LDB: ============= START OF LOAD BALANCING ============== 7514.66 LDB: Largest compute 5795 load 0.024194 is 20.3% of average load 0.119126 LDB: Average compute 0.001337 is 1.1% of average load 0.119126 LDB: TIME 7514.66 LOAD: AVG 0.119126 MAX 0.163123 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 7514.66 LOAD: AVG 0.119126 MAX 0.163123 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: TIME 7514.66 LOAD: AVG 0.119126 MAX 0.163123 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7514.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7514.67 PRESSURE: 2881000 -75.6184 -29.9625 -104.342 -29.9627 -0.47201 44.1522 -104.343 44.1526 62.4024 GPRESSURE: 2881000 -84.966 50.532 -106.417 -100.441 13.8914 6.8825 -108.231 127.856 163.992 PRESSAVG: 2881000 -20.4357 -8.5523 -23.6369 -8.55227 -12.325 25.1068 -23.6369 25.1068 35.2769 GPRESSAVG: 2881000 -20.6984 -8.77415 -23.5571 -8.14637 -11.7873 25.3745 -23.3568 25.2233 35.1556 TIMING: 2881000 CPU: 7512.94, 0.00259039/step Wall: 7512.94, 0.00259039/step, 5.12251 hours remaining, 210.746094 MB of memory in use. ENERGY: 2881000 632.9206 1825.0898 1728.9924 98.3352 -212340.7069 18362.2277 0.0000 0.0000 34403.9039 -155289.2372 298.3685 -189693.1411 -155199.6597 299.2415 -4.5627 30.9724 562140.9525 0.8387 0.8900 PRESSURE: 2882000 -22.4509 62.6475 73.8349 62.6488 -422.502 -38.5385 73.8342 -38.5393 -253.099 GPRESSURE: 2882000 19.4733 33.885 -20.7546 72.3445 -399.69 83.9682 101.748 -90.9841 -222.762 PRESSAVG: 2882000 -1.02171 17.3552 -32.0624 17.3552 6.48531 -6.20239 -32.0624 -6.20239 -0.828052 GPRESSAVG: 2882000 -0.668251 17.6637 -32.1939 17.6695 6.08098 -6.43353 -32.2397 -6.43991 -0.82092 TIMING: 2882000 CPU: 7515.51, 0.00256888/step Wall: 7515.51, 0.00256888/step, 5.07924 hours remaining, 210.746094 MB of memory in use. ENERGY: 2882000 600.8819 1744.7513 1732.7038 99.8981 -212069.7914 17969.6880 0.0000 0.0000 34553.4665 -155368.4017 299.6656 -189921.8682 -155275.2898 299.1478 -232.6840 -200.9930 562498.7683 1.5452 1.5306 PRESSURE: 2883000 -8.95435 153.397 104.049 153.396 -19.6486 -66.9103 104.049 -66.9086 41.8904 GPRESSURE: 2883000 -17.243 134.668 99.4736 120.773 17.0517 24.3423 135.122 -169.305 122.737 PRESSAVG: 2883000 17.9976 7.46758 -22.4339 7.46758 12.0127 -8.28486 -22.4339 -8.28481 -14.0224 GPRESSAVG: 2883000 17.7746 7.55398 -22.4141 6.70622 12.0088 -7.99996 -22.3109 -7.94068 -13.5914 TIMING: 2883000 CPU: 7518.08, 0.00256957/step Wall: 7518.08, 0.00256957/step, 5.0799 hours remaining, 210.746094 MB of memory in use. ENERGY: 2883000 601.1391 1818.2187 1739.7155 102.2514 -212263.4194 18266.2832 0.0000 0.0000 34352.9963 -155382.8153 297.9270 -189735.8116 -155287.1010 299.6227 4.4291 40.8485 560740.8712 5.3293 5.3973 PRESSURE: 2884000 -227.288 -117.648 -17.5996 -117.648 -78.6366 -3.39863 -17.5989 -3.39955 -85.9142 GPRESSURE: 2884000 -217.266 -34.8532 106.632 -185.536 -42.8495 25.461 -97.4977 10.5096 -39.6669 PRESSAVG: 2884000 -7.73262 -36.8042 19.0319 -36.8042 1.08174 -27.9055 19.0319 -27.9055 -6.77398 GPRESSAVG: 2884000 -7.7726 -36.8588 18.935 -36.633 1.3482 -28.0042 18.9604 -28.1572 -7.12177 TIMING: 2884000 CPU: 7520.65, 0.00256976/step Wall: 7520.65, 0.00256976/step, 5.07956 hours remaining, 210.746094 MB of memory in use. ENERGY: 2884000 602.1837 1752.5054 1738.5141 105.0559 -212345.1063 18191.9974 0.0000 0.0000 34591.5718 -155363.2780 299.9960 -189954.8498 -155274.9990 299.2965 -130.6130 -99.9274 562372.1671 -4.4750 -4.5154 LDB: ============= START OF LOAD BALANCING ============== 7524.69 LDB: ============== END OF LOAD BALANCING =============== 7524.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7524.69 LDB: ============= START OF LOAD BALANCING ============== 7524.95 LDB: Largest compute 5795 load 0.024825 is 20.8% of average load 0.119184 LDB: Average compute 0.001327 is 1.1% of average load 0.119184 LDB: TIME 7524.95 LOAD: AVG 0.119184 MAX 0.169126 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 7524.95 LOAD: AVG 0.119184 MAX 0.169126 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 7524.95 LOAD: AVG 0.119184 MAX 0.169126 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 7524.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7524.96 PRESSURE: 2885000 -80.0754 145.962 97.3881 145.962 113.936 37.5427 97.3869 37.5437 -197.9 GPRESSURE: 2885000 -61.2302 163.969 73.2581 73.566 139.286 34.3734 50.5669 -5.06274 -131.443 PRESSAVG: 2885000 -0.224909 -4.8537 -4.67225 -4.85367 3.93803 6.25281 -4.67224 6.25285 14.1188 GPRESSAVG: 2885000 -0.128353 -5.06209 -4.53981 -4.51598 3.85278 6.60926 -5.11512 6.34267 14.2073 TIMING: 2885000 CPU: 7523.24, 0.00258918/step Wall: 7523.24, 0.00258918/step, 5.11723 hours remaining, 212.027344 MB of memory in use. ENERGY: 2885000 610.6999 1787.1595 1745.7596 90.6720 -212291.5614 18249.1532 0.0000 0.0000 34444.9179 -155363.1993 298.7242 -189808.1172 -155272.4281 298.9070 -54.6795 -17.7958 561959.8805 5.9440 5.9772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2885000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2885000 WRITING COORDINATES TO RESTART FILE AT STEP 2885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2886000 102.211 -6.15009 73.9526 -6.1488 89.1288 118.63 73.9529 118.628 59.1136 GPRESSURE: 2886000 148.349 -20.7479 129.653 20.7297 108.201 177.897 84.6825 106.916 83.9244 PRESSAVG: 2886000 4.99633 2.47134 5.83144 2.47129 -8.66707 4.65245 5.83147 4.65249 15.0888 GPRESSAVG: 2886000 4.89535 2.57409 5.67783 2.22018 -8.58045 4.204 6.04362 4.69807 15.193 TIMING: 2886000 CPU: 7525.82, 0.00258306/step Wall: 7525.82, 0.00258306/step, 5.10442 hours remaining, 212.226562 MB of memory in use. ENERGY: 2886000 591.5139 1776.4721 1739.2873 102.0943 -212295.7761 18488.0555 0.0000 0.0000 34630.4718 -154967.8812 300.3334 -189598.3530 -154872.4590 299.6419 83.4846 113.4917 563757.2473 3.8060 3.8360 PRESSURE: 2887000 233.061 -114.125 -130.805 -114.125 -11.0603 88.2791 -130.806 88.2796 -161.917 GPRESSURE: 2887000 259.842 -67.4916 -89.1681 -68.9964 81.1785 125.051 -144.182 119.668 -184.681 PRESSAVG: 2887000 5.44741 6.33107 -4.8071 6.33109 -25.2152 8.64474 -4.80709 8.64467 43.0223 GPRESSAVG: 2887000 5.54213 6.46607 -4.67684 6.2918 -25.2676 8.57046 -5.12338 9.03926 42.6699 TIMING: 2887000 CPU: 7528.38, 0.00255504/step Wall: 7528.38, 0.00255504/step, 5.04834 hours remaining, 212.226562 MB of memory in use. ENERGY: 2887000 636.7666 1747.9281 1748.1839 94.6693 -212401.8331 18342.9719 0.0000 0.0000 34761.5761 -155069.7371 301.4704 -189831.3133 -154981.5501 300.0652 20.0277 52.1132 560854.3432 7.7515 7.6481 PRESSURE: 2888000 109.874 13.2031 20.5014 13.203 -88.7914 23.4394 20.5019 23.4402 196.664 GPRESSURE: 2888000 91.2161 88.2129 -4.49722 9.8841 -30.6948 69.2925 44.588 17.7376 258.437 PRESSAVG: 2888000 -16.9997 39.7823 0.94311 39.7823 -6.46996 4.34289 0.943064 4.34283 4.0693 GPRESSAVG: 2888000 -17.3688 39.749 0.729065 40.0082 -6.29365 4.36721 1.40411 3.9044 4.09206 TIMING: 2888000 CPU: 7530.94, 0.00256274/step Wall: 7530.94, 0.00256274/step, 5.06284 hours remaining, 212.226562 MB of memory in use. ENERGY: 2888000 602.3256 1800.1019 1721.6539 108.4185 -212342.4343 18335.5194 0.0000 0.0000 34573.9088 -155200.5062 299.8429 -189774.4150 -155104.7009 299.8624 72.5819 106.3195 560867.1953 -6.4668 -6.5235 LDB: ============= START OF LOAD BALANCING ============== 7534.98 LDB: ============== END OF LOAD BALANCING =============== 7534.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7534.98 LDB: ============= START OF LOAD BALANCING ============== 7535.24 LDB: Largest compute 5795 load 0.026021 is 21.8% of average load 0.119170 LDB: Average compute 0.001331 is 1.1% of average load 0.119170 LDB: TIME 7535.24 LOAD: AVG 0.11917 MAX 0.167993 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 7535.24 LOAD: AVG 0.11917 MAX 0.167993 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 7535.24 LOAD: AVG 0.11917 MAX 0.167993 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7535.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7535.25 PRESSURE: 2889000 -60.1601 -115.725 65.0941 -115.724 -0.096408 33.2769 65.0943 33.2766 282.39 GPRESSURE: 2889000 -51.964 -35.5198 67.2973 -140.802 36.2391 54.5224 80.6207 -7.78918 349.87 PRESSAVG: 2889000 7.78896 -0.99461 3.01828 -0.994602 5.58653 6.17228 3.0183 6.17227 -11.3798 GPRESSAVG: 2889000 7.78656 -0.588479 3.13895 -1.38838 5.39712 6.65357 2.83549 6.44577 -11.2435 TIMING: 2889000 CPU: 7533.52, 0.00258234/step Wall: 7533.52, 0.00258234/step, 5.10084 hours remaining, 211.257812 MB of memory in use. ENERGY: 2889000 603.8378 1777.5137 1700.7461 95.5643 -212167.4430 18309.3504 0.0000 0.0000 34582.1817 -155098.2489 299.9146 -189680.4307 -155001.0769 299.7254 74.0447 111.3818 560533.6210 0.6652 0.6467 PRESSURE: 2890000 -332.414 84.2594 28.8029 84.2594 -188.129 -7.78204 28.8025 -7.78322 -101.794 GPRESSURE: 2890000 -309.484 -32.292 -15.2414 152.169 -136.177 29.2648 45.4738 -57.5266 -86.281 PRESSAVG: 2890000 -7.02353 -39.3792 -19.06 -39.3791 24.0851 11.2102 -19.0601 11.2102 9.67389 GPRESSAVG: 2890000 -6.98965 -39.5393 -19.1727 -39.1099 24.4132 10.827 -19.0337 10.9311 9.41992 TIMING: 2890000 CPU: 7536.09, 0.0025701/step Wall: 7536.09, 0.0025701/step, 5.07595 hours remaining, 211.460938 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: 2890000 598.5089 1762.3704 1717.2689 92.6433 -212117.5459 18052.5918 0.0000 0.0000 34441.2566 -155452.9060 298.6924 -189894.1626 -155360.0944 299.0322 -207.4458 -177.3140 561991.9209 8.9118 8.9478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2890000 WRITING COORDINATES TO DCD FILE MD.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 90.1333 62.1041 107.602 62.1042 17.5038 55.4548 107.601 55.453 45.7751 GPRESSURE: 2891000 118.352 31.1388 61.6836 111.85 44.315 -11.9339 93.2661 100.719 89.2006 PRESSAVG: 2891000 12.4639 -27.3423 8.12387 -27.3423 -20.777 0.658412 8.12384 0.658439 18.1743 GPRESSAVG: 2891000 12.541 -27.4 7.8241 -26.8816 -20.7911 0.461646 8.33282 1.04439 18.2671 TIMING: 2891000 CPU: 7538.71, 0.00261148/step Wall: 7538.71, 0.00261148/step, 5.15695 hours remaining, 211.460938 MB of memory in use. ENERGY: 2891000 592.3613 1738.0707 1703.7115 96.7298 -212249.6392 18127.9207 0.0000 0.0000 34622.7478 -155368.0974 300.2664 -189990.8452 -155270.5768 298.7352 51.1374 83.9559 561569.4219 3.2870 3.3390 PRESSURE: 2892000 201.77 49.7074 20.4466 49.7077 -1.02519 91.1911 20.447 91.1906 -103.662 GPRESSURE: 2892000 211.975 -1.94426 37.0843 101.848 -15.9672 4.40237 21.2027 102.328 -1.02306 PRESSAVG: 2892000 -13.5898 11.45 20.2359 11.45 5.64569 33.4939 20.2359 33.494 13.3898 GPRESSAVG: 2892000 -13.9354 11.3401 20.6575 11.0582 5.95964 33.4217 20.1138 33.1497 13.2619 TIMING: 2892000 CPU: 7541.27, 0.00256585/step Wall: 7541.27, 0.00256585/step, 5.06612 hours remaining, 211.460938 MB of memory in use. ENERGY: 2892000 596.0269 1819.4425 1701.3206 103.7836 -212729.4001 18322.9505 0.0000 0.0000 34489.7247 -155696.1513 299.1128 -190185.8760 -155596.8125 298.9046 32.3609 64.9949 560912.5849 1.8152 1.7620 LDB: ============= START OF LOAD BALANCING ============== 7545.31 LDB: ============== END OF LOAD BALANCING =============== 7545.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7545.31 LDB: ============= START OF LOAD BALANCING ============== 7545.56 LDB: Largest compute 5795 load 0.026370 is 22.1% of average load 0.119129 LDB: Average compute 0.001333 is 1.1% of average load 0.119129 LDB: TIME 7545.57 LOAD: AVG 0.119129 MAX 0.16665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 7545.57 LOAD: AVG 0.119129 MAX 0.16665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 7545.57 LOAD: AVG 0.119129 MAX 0.16665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: ============== END OF LOAD BALANCING =============== 7545.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7545.57 PRESSURE: 2893000 -22.0377 78.5694 -95.8254 78.5699 -124.097 -93.0706 -95.8253 -93.0714 301.255 GPRESSURE: 2893000 -1.40658 169.832 -153.279 -26.4688 -76.8327 -165.194 -54.5646 -185.765 337.075 PRESSAVG: 2893000 18.0802 15.1405 -19.8637 15.1405 -4.90477 -23.8106 -19.8637 -23.8106 6.15037 GPRESSAVG: 2893000 18.2339 15.1699 -19.8311 15.0294 -5.02424 -23.7657 -20.4946 -24.1473 5.93451 TIMING: 2893000 CPU: 7543.85, 0.00257837/step Wall: 7543.85, 0.00257837/step, 5.09013 hours remaining, 212.027344 MB of memory in use. ENERGY: 2893000 581.0414 1753.2173 1760.8933 91.0294 -212583.1055 18304.8776 0.0000 0.0000 34288.9947 -155803.0518 297.3719 -190092.0464 -155712.8046 297.7887 51.7069 86.2785 561303.8291 6.4419 6.3814 PRESSURE: 2894000 19.5231 -0.635519 -52.338 -0.634181 -153.906 -78.4508 -52.3401 -78.4507 -39.777 GPRESSURE: 2894000 70.4417 109.426 21.7902 -67.0917 -110.49 -130.297 -135.635 -109.916 -40.1087 PRESSAVG: 2894000 3.54773 10.7926 -1.35218 10.7925 -22.5194 -28.0399 -1.35221 -28.0399 28.8667 GPRESSAVG: 2894000 3.40168 10.8239 -1.83289 10.3838 -22.3858 -27.8478 -0.851202 -27.7589 28.8142 TIMING: 2894000 CPU: 7546.41, 0.00256391/step Wall: 7546.41, 0.00256391/step, 5.06088 hours remaining, 212.027344 MB of memory in use. ENERGY: 2894000 611.0812 1761.3649 1742.3609 98.0604 -212544.3831 18411.1918 0.0000 0.0000 34371.5794 -155548.7445 298.0882 -189920.3240 -155459.0445 298.2357 -58.0532 -26.7188 561811.8983 3.2983 3.2767 PRESSURE: 2895000 72.8444 -219.701 -114.914 -219.701 157.155 91.9656 -114.916 91.9651 -15.9959 GPRESSURE: 2895000 103.723 -163.938 -101.661 -253.673 200.836 140.07 -104.151 47.8702 -1.39748 PRESSAVG: 2895000 18.0587 -1.30117 28.4148 -1.30115 -1.08468 6.82332 28.4148 6.82333 -10.1493 GPRESSAVG: 2895000 18.0465 -1.26893 28.6048 -1.49904 -1.29969 6.37367 28.4911 6.90208 -9.7434 TIMING: 2895000 CPU: 7548.98, 0.00256469/step Wall: 7548.98, 0.00256469/step, 5.06169 hours remaining, 212.027344 MB of memory in use. ENERGY: 2895000 623.5595 1784.9465 1729.1915 100.8700 -212320.8484 18264.2575 0.0000 0.0000 34629.2100 -155188.8135 300.3225 -189818.0235 -155093.2385 298.9687 71.3345 101.0535 562262.0578 2.2749 2.3345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2895000 WRITING COORDINATES TO DCD FILE MD.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 -102.849 48.7896 75.1729 48.7892 -39.85 -0.240167 75.1723 -0.240575 -64.1621 GPRESSURE: 2896000 -48.3937 -8.47517 67.7553 56.9869 -30.7914 -33.8737 13.6835 32.3069 -32.1381 PRESSAVG: 2896000 9.46918 -13.8814 -3.36541 -13.8814 4.37096 6.86869 -3.36542 6.86866 -24.9758 GPRESSAVG: 2896000 9.61627 -13.9934 -3.14779 -13.7029 4.22927 7.13085 -3.53436 6.7697 -24.9068 TIMING: 2896000 CPU: 7551.58, 0.0025963/step Wall: 7551.58, 0.0025963/step, 5.12337 hours remaining, 212.027344 MB of memory in use. ENERGY: 2896000 584.5680 1812.7054 1735.9049 106.2231 -212208.7870 18250.1389 0.0000 0.0000 34562.0637 -155157.1830 299.7401 -189719.2467 -155067.3028 299.8386 -68.9537 -37.1077 561756.9781 -3.7119 -3.6871 LDB: ============= START OF LOAD BALANCING ============== 7555.61 LDB: ============== END OF LOAD BALANCING =============== 7555.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7555.61 LDB: ============= START OF LOAD BALANCING ============== 7555.87 LDB: Largest compute 5795 load 0.024989 is 21.0% of average load 0.119123 LDB: Average compute 0.001330 is 1.1% of average load 0.119123 LDB: TIME 7555.88 LOAD: AVG 0.119123 MAX 0.168756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.895 MB LDB: TIME 7555.88 LOAD: AVG 0.119123 MAX 0.168756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.895 MB LDB: TIME 7555.88 LOAD: AVG 0.119123 MAX 0.168756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.895 MB LDB: ============== END OF LOAD BALANCING =============== 7555.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7555.88 PRESSURE: 2897000 -87.5795 -21.0622 -83.8205 -21.0628 -220.769 -108.805 -83.8197 -108.806 39.6283 GPRESSURE: 2897000 -48.5712 -65.3522 -98.6972 -25.1424 -187.491 -83.1712 -133.997 -84.0859 47.6007 PRESSAVG: 2897000 -26.0758 -15.3969 -17.1209 -15.3969 -0.828654 -29.2151 -17.121 -29.2151 35.5441 GPRESSAVG: 2897000 -25.8178 -15.7188 -16.8848 -15.1956 -0.967746 -29.3305 -17.3715 -29.2713 35.5066 TIMING: 2897000 CPU: 7554.16, 0.00258064/step Wall: 7554.16, 0.00258064/step, 5.09175 hours remaining, 211.515625 MB of memory in use. ENERGY: 2897000 589.6487 1772.1000 1754.7207 111.9868 -212177.1732 18150.2837 0.0000 0.0000 34459.5454 -155338.8879 298.8510 -189798.4333 -155251.1501 299.5601 -89.5734 -62.8206 562543.9414 2.8799 2.9070 PRESSURE: 2898000 70.9429 -26.4337 4.14741 -26.434 88.1633 -19.5356 4.14741 -19.5365 29.581 GPRESSURE: 2898000 96.0184 -40.4866 48.3498 -99.0177 83.0954 12.9788 -17.341 50.5397 98.0804 PRESSAVG: 2898000 -18.5585 -14.8525 -5.9263 -14.8525 12.4735 -2.54955 -5.92628 -2.54952 -23.9142 GPRESSAVG: 2898000 -18.6237 -14.7103 -6.36269 -14.9712 12.3777 -2.80467 -5.82776 -2.22384 -23.823 TIMING: 2898000 CPU: 7556.72, 0.00256799/step Wall: 7556.72, 0.00256799/step, 5.06607 hours remaining, 211.515625 MB of memory in use. ENERGY: 2898000 606.7578 1704.6045 1760.4811 83.9546 -212204.5526 18304.4193 0.0000 0.0000 34557.7080 -155186.6274 299.7024 -189744.3354 -155093.7408 298.9652 62.8957 92.3981 563164.8518 -9.9997 -10.0230 PRESSURE: 2899000 14.8071 140.956 -44.082 140.956 -227.586 4.28281 -44.0829 4.28061 165.311 GPRESSURE: 2899000 73.2881 131.484 -16.7591 59.633 -152.433 -2.02936 -85.9455 -6.85505 146.677 PRESSAVG: 2899000 31.9894 -10.8143 8.67613 -10.8143 -12.3367 -3.27793 8.67612 -3.27798 -15.1631 GPRESSAVG: 2899000 31.8951 -10.5589 9.47811 -11.1506 -12.249 -3.37633 8.16052 -3.59091 -15.2911 TIMING: 2899000 CPU: 7559.3, 0.0025733/step Wall: 7559.3, 0.0025733/step, 5.07582 hours remaining, 211.515625 MB of memory in use. ENERGY: 2899000 560.7154 1770.7790 1733.2823 94.9894 -212095.8722 18307.9730 0.0000 0.0000 34684.8554 -154943.2778 300.8051 -189628.1331 -154849.6694 299.5714 -15.8225 22.5106 563962.2343 1.4965 1.4517 PRESSURE: 2900000 81.7351 11.0543 133.799 11.0538 -146.146 51.9704 133.799 51.9704 -117.787 GPRESSURE: 2900000 79.1042 66.2196 200.406 3.77033 -80.639 63.5911 139.539 68.3288 -86.8156 PRESSAVG: 2900000 24.8761 5.23304 6.12315 5.23303 -18.4374 -16.0006 6.12319 -16.0006 0.772302 GPRESSAVG: 2900000 24.9803 5.34229 5.78818 4.91663 -18.5078 -16.0389 6.23138 -16.1456 0.643452 TIMING: 2900000 CPU: 7561.87, 0.00257454/step Wall: 7561.87, 0.00257454/step, 5.07757 hours remaining, 211.515625 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: 2900000 613.8793 1778.9367 1733.1093 98.0709 -211698.7137 18141.4672 0.0000 0.0000 34545.5554 -154787.6948 299.5970 -189333.2503 -154701.8567 300.1383 -60.7328 -29.4501 563758.0114 2.4037 2.3720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2900000 WRITING COORDINATES TO DCD FILE MD.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 ============== 7565.93 LDB: ============== END OF LOAD BALANCING =============== 7565.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7565.93 LDB: ============= START OF LOAD BALANCING ============== 7566.19 LDB: Largest compute 5795 load 0.026022 is 21.9% of average load 0.119092 LDB: Average compute 0.001331 is 1.1% of average load 0.119092 LDB: TIME 7566.19 LOAD: AVG 0.119092 MAX 0.166742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.719 MB LDB: TIME 7566.19 LOAD: AVG 0.119092 MAX 0.166742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.922 MB LDB: TIME 7566.19 LOAD: AVG 0.119092 MAX 0.166742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7566.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7566.2 PRESSURE: 2901000 210.208 37.7023 57.9125 37.7022 -128.455 -106.153 57.9142 -106.152 268.757 GPRESSURE: 2901000 227.728 67.9579 85.9997 51.0325 -72.8003 -153.564 76.2536 -36.8972 288.614 PRESSAVG: 2901000 -28.2438 6.85537 -12.3038 6.85535 40.0606 8.21808 -12.3038 8.2181 -11.4129 GPRESSAVG: 2901000 -28.4354 6.76994 -12.2793 7.25609 40.4077 8.47978 -12.138 8.33395 -11.2781 TIMING: 2901000 CPU: 7564.47, 0.00260019/step Wall: 7564.47, 0.00260019/step, 5.12743 hours remaining, 211.250000 MB of memory in use. ENERGY: 2901000 589.9071 1740.6975 1756.5005 101.0352 -212244.4174 18204.2252 0.0000 0.0000 34612.7576 -155239.2945 300.1798 -189852.0520 -155149.9784 300.1027 116.8367 147.8472 559451.9470 0.1346 0.2314 PRESSURE: 2902000 -189.149 39.859 -66.1294 39.8593 41.7413 -0.894059 -66.1289 -0.892564 75.2872 GPRESSURE: 2902000 -184.17 38.1721 -35.4895 -5.30926 72.7369 -8.8505 -76.7067 -56.7274 142.369 PRESSAVG: 2902000 -23.7796 -0.245048 20.1661 -0.245048 7.23423 -3.60271 20.1662 -3.6027 6.99568 GPRESSAVG: 2902000 -23.7079 0.142193 19.7442 -0.601082 7.19364 -4.27392 20.2132 -3.94263 6.98338 TIMING: 2902000 CPU: 7567.04, 0.00256674/step Wall: 7567.04, 0.00256674/step, 5.06076 hours remaining, 211.250000 MB of memory in use. ENERGY: 2902000 622.3139 1725.4080 1739.3961 110.8023 -212325.9049 18233.9192 0.0000 0.0000 34557.1632 -155336.9022 299.6976 -189894.0655 -155238.9093 299.2993 -24.0401 10.3120 562346.1027 -3.1832 -3.1770 PRESSURE: 2903000 124.796 7.40415 155.339 7.40398 -5.11518 225.875 155.339 225.876 55.5497 GPRESSURE: 2903000 163.788 2.41603 164.436 -49.8635 62.0531 261.385 86.5154 166.361 47.4027 PRESSAVG: 2903000 -5.80221 24.0826 2.20629 24.0825 -26.8421 -16.5826 2.2063 -16.5825 41.5689 GPRESSAVG: 2903000 -6.01131 23.8027 2.41256 24.4236 -26.726 -16.2739 1.89936 -16.0379 41.6557 TIMING: 2903000 CPU: 7569.62, 0.00257908/step Wall: 7569.62, 0.00257908/step, 5.08436 hours remaining, 211.250000 MB of memory in use. ENERGY: 2903000 605.6628 1797.3434 1720.6958 111.4955 -212483.0746 18360.1164 0.0000 0.0000 34495.3976 -155392.3630 299.1620 -189887.7606 -155306.2935 299.6500 58.4103 91.0814 561475.0835 2.9749 2.9728 PRESSURE: 2904000 -62.4484 81.614 30.9057 81.6142 210.624 -166.878 30.9063 -166.878 -358.168 GPRESSURE: 2904000 -34.1762 44.9811 39.234 100.857 226.332 -248.152 -67.6037 -63.335 -318.477 PRESSAVG: 2904000 8.77398 -2.45952 -18.5059 -2.45955 -3.98186 23.8353 -18.5059 23.8353 -10.1855 GPRESSAVG: 2904000 9.15678 -2.68832 -18.4374 -2.41149 -3.95 23.729 -18.2378 23.3706 -10.5219 TIMING: 2904000 CPU: 7572.19, 0.00257303/step Wall: 7572.19, 0.00257303/step, 5.07172 hours remaining, 211.250000 MB of memory in use. ENERGY: 2904000 611.3366 1762.9190 1739.6898 105.7924 -212234.8810 18111.7211 0.0000 0.0000 34393.0438 -155510.3784 298.2743 -189903.4222 -155417.0588 299.1317 -69.9976 -42.1072 560532.9780 -1.7978 -1.7717 LDB: ============= START OF LOAD BALANCING ============== 7576.23 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7576.23 LDB: =============== DONE WITH MIGRATION ================ 7576.23 LDB: ============= START OF LOAD BALANCING ============== 7576.49 LDB: Largest compute 5795 load 0.025957 is 21.8% of average load 0.119151 LDB: Average compute 0.001333 is 1.1% of average load 0.119151 LDB: TIME 7576.49 LOAD: AVG 0.119151 MAX 0.164908 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 7576.49 LOAD: AVG 0.119151 MAX 0.164908 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: TIME 7576.49 LOAD: AVG 0.119151 MAX 0.164908 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.387 MB LDB: ============== END OF LOAD BALANCING =============== 7576.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 7576.5 Info: useSync: 0 useProxySync: 0 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2905000 WRITING COORDINATES TO RESTART FILE AT STEP 2905000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2905000 139.846 53.9196 -37.9033 53.9189 126.591 -28.5782 -37.9024 -28.5789 -147.334 GPRESSURE: 2905000 203.411 43.5448 -85.2506 79.1284 130.164 -28.4667 1.76292 -47.0221 -109.564 PRESSAVG: 2905000 9.38726 -12.306 -0.862986 -12.306 4.32881 26.7084 -0.862971 26.7084 -20.2099 GPRESSAVG: 2905000 9.36549 -11.5467 -0.71913 -12.2329 4.10949 27.3774 -0.825761 26.4956 -19.9051 TIMING: 2905000 CPU: 7574.84, 0.00264806/step Wall: 7574.84, 0.00264806/step, 5.21889 hours remaining, 210.800781 MB of memory in use. ENERGY: 2905000 561.1132 1760.7851 1735.1254 111.4371 -212562.6149 18385.0756 0.0000 0.0000 34783.1974 -155225.8811 301.6579 -190009.0785 -155131.6513 299.4691 39.7009 74.6701 561278.7477 -2.1646 -2.1434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2905000 WRITING VELOCITIES TO RESTART FILE AT STEP 2905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2906000 22.5581 112.826 -32.6259 112.826 -225.779 -113.136 -32.6247 -113.137 -96.0536 GPRESSURE: 2906000 96.827 52.6098 26.9014 86.2091 -267.076 -141.762 -110.107 -45.2465 -29.3827 PRESSAVG: 2906000 3.88561 -17.2784 -27.2038 -17.2784 13.9123 1.86922 -27.2038 1.86917 -21.3379 GPRESSAVG: 2906000 4.08642 -17.2213 -27.6832 -16.9648 13.999 1.78864 -27.4203 1.74235 -21.5939 TIMING: 2906000 CPU: 7577.42, 0.00258048/step Wall: 7577.42, 0.00258048/step, 5.08498 hours remaining, 210.800781 MB of memory in use. ENERGY: 2906000 586.8611 1815.3887 1749.9615 96.3038 -211983.3210 18067.7475 0.0000 0.0000 34593.3551 -155073.7032 300.0115 -189667.0583 -154985.9879 299.7967 -99.7580 -66.5439 562522.9083 -1.1800 -1.1695 PRESSURE: 2907000 -90.3305 -4.22184 -3.63125 -4.22205 -81.7991 -55.6227 -3.63168 -55.6239 3.19543 GPRESSURE: 2907000 -49.6128 21.2642 -26.8511 52.6182 -65.5741 -31.5209 26.5271 -33.4434 44.043 PRESSAVG: 2907000 -10.5869 5.62079 -12.2977 5.62083 3.28117 -6.50609 -12.2976 -6.50611 9.00888 GPRESSAVG: 2907000 -10.8033 5.75209 -12.6699 5.05373 3.58879 -6.89655 -12.2121 -6.45318 8.91964 TIMING: 2907000 CPU: 7580, 0.00257599/step Wall: 7580, 0.00257599/step, 5.07541 hours remaining, 210.800781 MB of memory in use. ENERGY: 2907000 611.9928 1793.2066 1745.5301 99.9081 -212118.0989 18095.8354 0.0000 0.0000 34669.1997 -155102.4262 300.6693 -189771.6260 -155005.6364 300.7352 -56.3114 -23.7147 561177.7101 0.5677 0.5684 PRESSURE: 2908000 -37.6998 51.0115 23.4974 51.0113 -111.892 158.595 23.4985 158.595 -67.5017 GPRESSURE: 2908000 -3.58709 26.7006 -12.046 38.7584 -49.0234 85.4993 -18.5762 266.774 -75.0493 PRESSAVG: 2908000 23.8542 -33.6613 -11.8173 -33.6613 -12.4641 -3.96722 -11.8172 -3.96718 -5.4228 GPRESSAVG: 2908000 23.8126 -34.1784 -11.5865 -33.7335 -12.4884 -4.19955 -11.723 -3.8081 -5.45255 TIMING: 2908000 CPU: 7582.57, 0.00257285/step Wall: 7582.57, 0.00257285/step, 5.06851 hours remaining, 210.800781 MB of memory in use. ENERGY: 2908000 592.1840 1827.4093 1735.6266 98.3854 -211986.3869 18084.5206 0.0000 0.0000 34495.0381 -155153.2229 299.1589 -189648.2610 -155053.9705 299.6405 -72.3646 -42.5533 561874.4837 1.9891 1.9572 LDB: ============= START OF LOAD BALANCING ============== 7586.61 LDB: ============== END OF LOAD BALANCING =============== 7586.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7586.61 LDB: ============= START OF LOAD BALANCING ============== 7586.87 LDB: Largest compute 5795 load 0.025755 is 21.6% of average load 0.119030 LDB: Average compute 0.001338 is 1.1% of average load 0.119030 LDB: TIME 7586.87 LOAD: AVG 0.11903 MAX 0.166349 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.094 MB LDB: TIME 7586.87 LOAD: AVG 0.11903 MAX 0.166349 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.098 MB LDB: TIME 7586.87 LOAD: AVG 0.11903 MAX 0.166349 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.098 MB LDB: ============== END OF LOAD BALANCING =============== 7586.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7586.88 PRESSURE: 2909000 -16.3741 19.5488 -162.028 19.5496 -106.8 28.1547 -162.027 28.155 66.4127 GPRESSURE: 2909000 39.9471 75.2221 -127.292 -66.5977 -55.4433 71.4155 -129.252 -25.7738 51.3867 PRESSAVG: 2909000 18.9168 24.3213 -3.4993 24.3213 20.2175 -33.8227 -3.4993 -33.8227 -9.31689 GPRESSAVG: 2909000 19.0863 24.8951 -3.37046 24.4992 20.2673 -33.1991 -4.04124 -33.7544 -9.35334 TIMING: 2909000 CPU: 7585.16, 0.00258956/step Wall: 7585.16, 0.00258956/step, 5.10071 hours remaining, 210.746094 MB of memory in use. ENERGY: 2909000 583.8610 1781.6200 1743.6717 104.2468 -212158.9391 18222.8362 0.0000 0.0000 34513.6539 -155209.0496 299.3203 -189722.7035 -155112.5552 300.3963 -18.9206 11.9635 563658.8141 9.9392 10.0001 WRITING COORDINATES TO DCD FILE MD.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: 2910000 -322.837 26.3593 47.7343 26.3584 -39.1298 -71.2125 47.7331 -71.2136 -117.211 GPRESSURE: 2910000 -285.996 21.095 -14.0739 -8.97018 -22.4658 -98.7993 -68.5881 -57.2789 -77.8947 PRESSAVG: 2910000 7.51713 -3.42359 34.3706 -3.42363 4.00045 -18.9993 34.3706 -18.9992 -3.93774 GPRESSAVG: 2910000 7.25893 -3.7934 34.559 -3.35536 3.97193 -19.3168 34.3907 -19.0834 -3.92856 TIMING: 2910000 CPU: 7587.76, 0.00260549/step Wall: 7587.76, 0.00260549/step, 5.13136 hours remaining, 210.746094 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: 2910000 624.1892 1789.3502 1736.0400 115.7281 -212000.2380 18074.9936 0.0000 0.0000 34356.3706 -155303.5663 297.9563 -189659.9369 -155214.7123 299.4140 -159.7262 -128.7855 562655.8172 2.5266 2.4341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2910000 PRESSURE: 2911000 566.563 -11.21 -75.5176 -11.2105 210.041 -96.6725 -75.5185 -96.6718 345.555 GPRESSURE: 2911000 634.323 22.6161 -40.6172 15.5013 251.658 -113.587 -211.222 -133.711 328.828 PRESSAVG: 2911000 -8.1931 7.96282 -14.8827 7.9628 -5.50244 -21.0035 -14.8827 -21.0035 30.0141 GPRESSAVG: 2911000 -8.14696 7.89641 -15.2828 8.48216 -5.66288 -21.1141 -14.7257 -21.3646 30.048 TIMING: 2911000 CPU: 7590.35, 0.00258218/step Wall: 7590.35, 0.00258218/step, 5.08475 hours remaining, 210.746094 MB of memory in use. ENERGY: 2911000 550.5907 1753.4737 1759.0690 107.1295 -212572.1151 18761.1119 0.0000 0.0000 34519.4250 -155121.3153 299.3704 -189640.7403 -155029.4496 299.9845 374.0532 404.9364 561825.9062 5.4395 5.4127 PRESSURE: 2912000 -231.5 67.9516 109.902 67.9515 49.3294 85.7551 109.903 85.7549 214.064 GPRESSURE: 2912000 -255.7 59.172 113.346 162.689 70.8688 75.3427 115.166 42.6834 312.407 PRESSAVG: 2912000 -17.0405 10.9614 -23.461 10.9613 7.04519 -20.9294 -23.461 -20.9293 12.5389 GPRESSAVG: 2912000 -17.0039 11.0323 -23.0161 10.6034 7.17265 -20.6501 -23.6288 -20.8876 12.3081 TIMING: 2912000 CPU: 7592.92, 0.00257077/step Wall: 7592.92, 0.00257077/step, 5.06156 hours remaining, 210.746094 MB of memory in use. ENERGY: 2912000 634.9037 1744.0802 1756.7986 103.6844 -212442.4178 18403.0673 0.0000 0.0000 34639.5012 -155160.3823 300.4117 -189799.8836 -155065.0933 299.8561 10.6309 42.5252 560578.8186 0.8479 0.8256 LDB: ============= START OF LOAD BALANCING ============== 7596.95 LDB: ============== END OF LOAD BALANCING =============== 7596.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7596.95 LDB: ============= START OF LOAD BALANCING ============== 7597.21 LDB: Largest compute 5795 load 0.024739 is 20.8% of average load 0.119147 LDB: Average compute 0.001333 is 1.1% of average load 0.119147 LDB: TIME 7597.21 LOAD: AVG 0.119147 MAX 0.167668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 7597.21 LOAD: AVG 0.119147 MAX 0.167668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 7597.21 LOAD: AVG 0.119147 MAX 0.167668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: ============== END OF LOAD BALANCING =============== 7597.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7597.22 PRESSURE: 2913000 -158.928 165.782 -122.648 165.781 -31.8498 71.0616 -122.649 71.0605 -11.7107 GPRESSURE: 2913000 -119.232 97.2843 -41.267 143.201 -1.5692 102.485 -129.251 88.3078 28.2173 PRESSAVG: 2913000 -16.3878 -16.9932 -0.36453 -16.9932 14.6955 -12.9308 -0.364536 -12.9308 4.75704 GPRESSAVG: 2913000 -16.3343 -16.9746 -0.274248 -16.774 14.4755 -12.635 -0.371735 -12.6195 4.78462 TIMING: 2913000 CPU: 7595.5, 0.00258088/step Wall: 7595.5, 0.00258088/step, 5.08075 hours remaining, 212.546875 MB of memory in use. ENERGY: 2913000 590.4924 1765.1637 1742.5060 104.8881 -212272.6251 18157.7909 0.0000 0.0000 34365.9187 -155545.8653 298.0391 -189911.7840 -155459.7843 299.3253 -67.4961 -30.8614 561733.8464 1.0216 0.9753 PRESSURE: 2914000 -80.0715 33.2569 25.9279 33.2557 -16.7376 53.4064 25.927 53.4054 -215.153 GPRESSURE: 2914000 -5.74266 9.77114 24.4872 84.4959 15.4574 -10.9214 28.8929 70.7711 -223.108 PRESSAVG: 2914000 -9.40385 -5.5144 -23.3174 -5.51437 -14.6989 12.227 -23.3174 12.227 27.7152 GPRESSAVG: 2914000 -9.46049 -5.45649 -23.5292 -5.63537 -14.6254 11.6406 -23.1623 12.5041 27.3553 TIMING: 2914000 CPU: 7598.07, 0.00257425/step Wall: 7598.07, 0.00257425/step, 5.06699 hours remaining, 212.617188 MB of memory in use. ENERGY: 2914000 580.4525 1779.8715 1729.8275 96.4745 -212017.7109 17941.0550 0.0000 0.0000 34486.1835 -155403.8464 299.0821 -189890.0298 -155307.2316 299.0369 -103.9873 -71.1312 559350.8150 1.2042 1.0898 PRESSURE: 2915000 -177.183 -48.5675 -75.9398 -48.5677 21.3318 -62.1816 -75.9403 -62.1812 -110.933 GPRESSURE: 2915000 -134.083 -1.07383 -56.3208 -31.0668 14.9928 39.4608 -79.2197 -125.135 -42.0356 PRESSAVG: 2915000 -7.95546 -21.7965 -15.4381 -21.7965 -3.80249 -41.632 -15.4381 -41.632 3.20474 GPRESSAVG: 2915000 -7.95737 -21.4478 -15.2259 -22.1796 -3.63881 -41.56 -15.3908 -42.1759 3.07483 TIMING: 2915000 CPU: 7600.64, 0.00256732/step Wall: 7600.64, 0.00256732/step, 5.05263 hours remaining, 212.617188 MB of memory in use. ENERGY: 2915000 615.6432 1803.3652 1739.9667 99.0455 -212253.0607 18184.1826 0.0000 0.0000 34506.7399 -155304.1175 299.2603 -189810.8574 -155217.6919 299.0342 -88.9280 -53.7085 562312.0665 -2.8511 -2.8405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2915000 WRITING COORDINATES TO DCD FILE MD.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: 2916000 82.6947 -169.177 -40.0127 -169.177 -194.581 58.6859 -40.0124 58.6854 -89.7362 GPRESSURE: 2916000 99.1609 -122.969 -11.0698 -194.842 -160.85 -8.71768 -0.687086 46.6245 -46.9411 PRESSAVG: 2916000 38.9959 -23.5726 11.3407 -23.5726 -31.5328 -4.72493 11.3406 -4.72493 -16.2915 GPRESSAVG: 2916000 38.7146 -23.4371 11.1338 -23.1637 -31.628 -4.29366 11.2451 -4.62624 -15.9843 TIMING: 2916000 CPU: 7603.56, 0.00292603/step Wall: 7603.56, 0.00292603/step, 5.75777 hours remaining, 212.617188 MB of memory in use. ENERGY: 2916000 612.5668 1879.4801 1736.4980 95.7322 -212452.7621 18176.5159 0.0000 0.0000 34166.2263 -155785.7428 296.3072 -189951.9691 -155693.6273 298.9566 -67.2076 -36.2101 560749.7055 -2.9428 -2.9659 LDB: ============= START OF LOAD BALANCING ============== 7607.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7607.6 LDB: =============== DONE WITH MIGRATION ================ 7607.6 LDB: ============= START OF LOAD BALANCING ============== 7607.86 LDB: Largest compute 5797 load 0.024246 is 20.4% of average load 0.119121 LDB: Average compute 0.001338 is 1.1% of average load 0.119121 LDB: TIME 7607.86 LOAD: AVG 0.119121 MAX 0.166802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 7607.86 LOAD: AVG 0.119121 MAX 0.166802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: TIME 7607.86 LOAD: AVG 0.119121 MAX 0.166802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.531 MB LDB: ============== END OF LOAD BALANCING =============== 7607.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7607.87 PRESSURE: 2917000 -239.426 -125.639 -38.0509 -125.64 -140.761 44.0512 -38.0513 44.0524 -130.105 GPRESSURE: 2917000 -238.838 -10.4373 -43.9826 -64.884 -59.7332 133.801 -83.6169 -47.1744 -122.876 PRESSAVG: 2917000 -13.7892 -8.24776 20.7876 -8.24777 -3.12068 17.3593 20.7876 17.3593 -0.794293 GPRESSAVG: 2917000 -13.4825 -8.00242 20.6123 -8.24883 -3.20651 16.9948 20.8549 16.4653 -0.900413 TIMING: 2917000 CPU: 7606.14, 0.00257972/step Wall: 7606.14, 0.00257972/step, 5.0756 hours remaining, 211.257812 MB of memory in use. ENERGY: 2917000 613.8542 1813.0466 1744.6219 101.3854 -212269.2202 18121.9819 0.0000 0.0000 34401.7629 -155472.5673 298.3499 -189874.3302 -155380.5619 299.0784 -170.0971 -140.4825 561361.9392 -5.9014 -5.8631 PRESSURE: 2918000 3.68179 -1.25669 -47.9169 -1.25775 64.8561 73.7909 -47.9164 73.7901 103.722 GPRESSURE: 2918000 53.9907 116.543 -90.6759 -30.9498 71.7261 105.986 -131.907 120.181 147.204 PRESSAVG: 2918000 39.5376 -12.8476 -4.38114 -12.8476 -11.4793 -3.13299 -4.38111 -3.13302 -21.9681 GPRESSAVG: 2918000 39.3912 -13.2495 -4.19149 -12.9831 -11.4364 -3.26823 -4.10044 -2.18483 -21.8468 TIMING: 2918000 CPU: 7608.71, 0.00256532/step Wall: 7608.71, 0.00256532/step, 5.04655 hours remaining, 211.257812 MB of memory in use. ENERGY: 2918000 580.7168 1796.1118 1732.3152 92.8532 -212800.2748 18503.9364 0.0000 0.0000 34500.1804 -155594.1611 299.2035 -190094.3414 -155500.7459 298.6257 57.4200 90.9737 562402.0752 2.0301 2.0360 PRESSURE: 2919000 -198.024 9.91651 -45.5054 9.91874 -175.312 40.6102 -45.5047 40.6108 -229.807 GPRESSURE: 2919000 -188.056 -46.5408 -11.006 28.2097 -143.783 53.7222 42.6437 113.401 -175.352 PRESSAVG: 2919000 27.0076 -44.1351 -27.8211 -44.1351 -24.9987 10.3441 -27.8211 10.3441 -7.03214 GPRESSAVG: 2919000 27.1892 -43.9182 -27.9748 -44.0424 -24.921 10.825 -27.9374 10.2182 -7.03124 TIMING: 2919000 CPU: 7611.27, 0.00256423/step Wall: 7611.27, 0.00256423/step, 5.04369 hours remaining, 211.257812 MB of memory in use. ENERGY: 2919000 609.5111 1753.5018 1747.0865 110.7292 -212057.9280 18065.8615 0.0000 0.0000 34429.8544 -155341.3834 298.5936 -189771.2378 -155254.5839 298.5293 -201.0476 -169.0638 563273.5205 -1.6744 -1.5877 PRESSURE: 2920000 114.762 -159.316 -75.0758 -159.316 254.592 171.846 -75.0776 171.846 65.6026 GPRESSURE: 2920000 75.9283 -112.608 -102.155 -233.542 293.675 195.727 -116.553 170.05 164.481 PRESSAVG: 2920000 20.5529 -7.90244 -34.5183 -7.90244 -0.823315 23.6593 -34.5183 23.6593 -12.9733 GPRESSAVG: 2920000 20.4167 -8.02568 -34.7088 -7.68678 -1.06669 23.5131 -35.1757 23.7838 -12.7602 TIMING: 2920000 CPU: 7613.84, 0.00256858/step Wall: 7613.84, 0.00256858/step, 5.05154 hours remaining, 211.257812 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: 2920000 598.8102 1786.2825 1733.7973 105.2135 -212648.5254 18436.5635 0.0000 0.0000 34615.3025 -155372.5558 300.2019 -189987.8583 -155277.6222 299.3452 144.9855 178.0282 559457.6658 2.2521 2.1966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2920000 WRITING COORDINATES TO DCD FILE MD.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 ============== 7620.04 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7620.04 LDB: =============== DONE WITH MIGRATION ================ 7620.05 LDB: ============= START OF LOAD BALANCING ============== 7620.3 LDB: Largest compute 5795 load 0.023638 is 19.9% of average load 0.119073 LDB: Average compute 0.001340 is 1.1% of average load 0.119073 LDB: TIME 7620.31 LOAD: AVG 0.119073 MAX 0.165338 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.852 MB LDB: TIME 7620.31 LOAD: AVG 0.119073 MAX 0.165338 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.922 MB LDB: TIME 7620.31 LOAD: AVG 0.119073 MAX 0.165338 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7620.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7620.31 PRESSURE: 2921000 -2.76738 141.735 158.502 141.734 61.6777 157.512 158.502 157.511 133.674 GPRESSURE: 2921000 49.0879 115.428 151.335 117.501 91.5931 164.208 95.4139 214.284 142.489 PRESSAVG: 2921000 -7.3497 -26.6631 7.53629 -26.6631 -5.82246 -7.62601 7.53628 -7.626 3.99352 GPRESSAVG: 2921000 -7.11396 -26.3825 7.40912 -26.9925 -5.8518 -8.00526 8.10211 -7.3287 3.68083 TIMING: 2921000 CPU: 7618.59, 0.00474628/step Wall: 7618.59, 0.00474628/step, 9.33303 hours remaining, 211.425781 MB of memory in use. ENERGY: 2921000 556.0076 1821.1657 1711.2231 87.5695 -212555.6306 18333.0544 0.0000 0.0000 34513.0466 -155533.5638 299.3150 -190046.6104 -155441.3666 299.4429 64.1946 94.3899 559872.8317 -3.0595 -3.0950 PRESSURE: 2922000 194.104 -11.4653 -108.3 -11.4646 39.6272 -31.9353 -108.299 -31.935 185.809 GPRESSURE: 2922000 254.793 84.72 -170.599 -112.468 147.428 -12.7413 -52.6311 -77.6209 120.43 PRESSAVG: 2922000 -21.1362 -8.54111 -1.09363 -8.54105 -7.48496 4.68075 -1.09367 4.68073 32.5911 GPRESSAVG: 2922000 -21.6203 -8.5827 -0.844957 -8.86978 -7.13622 4.84144 -1.48438 4.47757 32.7155 TIMING: 2922000 CPU: 7621.16, 0.00256669/step Wall: 7621.16, 0.00256669/step, 5.0464 hours remaining, 211.628906 MB of memory in use. ENERGY: 2922000 619.9364 1790.8572 1747.1899 101.4887 -212746.2043 18631.8990 0.0000 0.0000 34630.2529 -155224.5801 300.3315 -189854.8330 -155120.2076 299.0535 139.8467 174.2170 560405.6301 1.3233 1.3197 PRESSURE: 2923000 303.927 -62.552 -40.2617 -62.5522 -215.496 -39.8839 -40.261 -39.8841 98.8482 GPRESSURE: 2923000 367.066 -30.1182 -89.7312 -95.425 -153.35 -54.2473 -7.17546 -56.8459 76.5554 PRESSAVG: 2923000 -1.8033 -16.0184 -9.35761 -16.0184 -23.8384 11.1935 -9.35762 11.1935 14.7648 GPRESSAVG: 2923000 -1.61772 -16.2266 -9.25005 -15.5134 -24.0947 11.0574 -9.12726 10.765 14.8349 TIMING: 2923000 CPU: 7623.72, 0.00256937/step Wall: 7623.72, 0.00256937/step, 5.05095 hours remaining, 211.628906 MB of memory in use. ENERGY: 2923000 617.2790 1719.7518 1746.3203 103.7073 -212445.0412 18289.5702 0.0000 0.0000 34581.5004 -155386.9122 299.9087 -189968.4126 -155298.0297 299.2892 62.4267 96.7571 561298.6770 -3.6256 -3.6259 PRESSURE: 2924000 45.9286 -24.3241 82.3464 -24.3252 -15.8397 15.2001 82.3458 15.2019 -279.779 GPRESSURE: 2924000 24.9717 31.061 40.1021 -64.4551 52.0966 41.46 86.8851 0.365432 -233.88 PRESSAVG: 2924000 12.2938 -6.6622 -6.61722 -6.66225 1.12621 2.52152 -6.61721 2.52156 -10.597 GPRESSAVG: 2924000 12.271 -6.66166 -6.74069 -6.99974 1.17798 2.73698 -6.59813 2.33392 -10.4752 TIMING: 2924000 CPU: 7626.3, 0.00257382/step Wall: 7626.3, 0.00257382/step, 5.05898 hours remaining, 211.628906 MB of memory in use. ENERGY: 2924000 579.0146 1799.0724 1729.5655 108.6216 -212284.5976 18125.0666 0.0000 0.0000 34346.9741 -155596.2829 297.8748 -189943.2570 -155508.6364 298.9333 -83.2302 -52.2706 560523.0519 0.9410 0.9913 LDB: ============= START OF LOAD BALANCING ============== 7630.34 LDB: ============== END OF LOAD BALANCING =============== 7630.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7630.34 LDB: ============= START OF LOAD BALANCING ============== 7630.59 LDB: Largest compute 5797 load 0.025637 is 21.5% of average load 0.119150 LDB: Average compute 0.001341 is 1.1% of average load 0.119150 LDB: TIME 7630.6 LOAD: AVG 0.11915 MAX 0.166947 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.625 MB LDB: TIME 7630.6 LOAD: AVG 0.11915 MAX 0.166947 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 7630.6 LOAD: AVG 0.11915 MAX 0.166947 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7630.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7630.61 PRESSURE: 2925000 45.4157 -1.32404 91.7297 -1.32413 -116.708 53.0258 91.7296 53.0237 -261.32 GPRESSURE: 2925000 72.2345 26.4492 110.586 28.9285 -100.855 78.2189 40.5553 39.4296 -220.62 PRESSAVG: 2925000 26.8681 13.1845 11.5491 13.1845 36.1913 35.1694 11.5491 35.1694 -52.515 GPRESSAVG: 2925000 26.8919 12.7871 11.61 13.6061 36.3302 35.2726 11.489 35.6393 -52.6376 TIMING: 2925000 CPU: 7628.89, 0.00258714/step Wall: 7628.89, 0.00258714/step, 5.08445 hours remaining, 212.140625 MB of memory in use. ENERGY: 2925000 590.7376 1768.1569 1734.6100 114.1651 -212581.7576 18233.3420 0.0000 0.0000 34550.3306 -155590.4154 299.6384 -190140.7460 -155501.2883 298.5103 -110.8708 -83.0802 561274.8453 3.5148 3.5282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2925000 WRITING COORDINATES TO DCD FILE MD.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 -60.8035 -1.44458 -5.15277 -1.44543 -180.954 -184.775 -5.15242 -184.775 -42.0346 GPRESSURE: 2926000 -49.7927 -46.0024 40.3106 33.0544 -139.009 -176.49 -10.3226 -150.473 0.609587 PRESSAVG: 2926000 1.95198 9.69329 -12.3079 9.69328 -13.0618 -11.97 -12.3079 -11.97 6.16339 GPRESSAVG: 2926000 1.88223 9.62449 -11.8801 10.1833 -13.0906 -12.1083 -12.4839 -11.9805 6.21106 TIMING: 2926000 CPU: 7631.49, 0.00260588/step Wall: 7631.49, 0.00260588/step, 5.12055 hours remaining, 212.343750 MB of memory in use. ENERGY: 2926000 570.9924 1723.7860 1742.4395 100.7155 -211977.9380 18162.9851 0.0000 0.0000 34476.2939 -155200.7256 298.9963 -189677.0195 -155105.8797 298.7544 -94.5973 -62.7309 562863.6312 -1.6488 -1.6658 PRESSURE: 2927000 10.0736 -48.6975 95.1515 -48.6971 35.8558 -38.1269 95.1509 -38.1258 -73.852 GPRESSURE: 2927000 67.2816 -6.45731 140.498 -16.8085 -6.13379 -66.3263 63.2976 -53.0238 7.14046 PRESSAVG: 2927000 -9.06029 -30.3439 -5.97481 -30.3439 27.9981 -28.7192 -5.97479 -28.7192 -23.2479 GPRESSAVG: 2927000 -9.03038 -30.1314 -6.21455 -30.4633 28.1348 -28.7803 -5.73318 -28.5998 -23.6155 TIMING: 2927000 CPU: 7634.06, 0.00257013/step Wall: 7634.06, 0.00257013/step, 5.04959 hours remaining, 212.343750 MB of memory in use. ENERGY: 2927000 599.5326 1758.8627 1740.1571 98.7398 -212032.7699 18121.7932 0.0000 0.0000 34291.1784 -155422.5062 297.3909 -189713.6846 -155332.0639 299.1079 -9.3075 22.7627 559887.5930 -1.4367 -1.5037 PRESSURE: 2928000 130.644 -7.95501 70.3877 -7.955 75.0481 -78.8802 70.3881 -78.8794 208.182 GPRESSURE: 2928000 162.444 -17.1901 148.632 -19.6712 110.193 -13.0812 105.992 -62.2639 232.311 PRESSAVG: 2928000 -6.78104 -1.28235 -19.982 -1.28236 -17.145 1.61581 -19.982 1.61578 33.8442 GPRESSAVG: 2928000 -6.7086 -1.39967 -19.998 -1.50803 -17.1371 1.9253 -19.7546 1.48693 33.9772 TIMING: 2928000 CPU: 7636.64, 0.00257571/step Wall: 7636.64, 0.00257571/step, 5.05984 hours remaining, 212.343750 MB of memory in use. ENERGY: 2928000 598.2887 1798.2565 1753.3573 98.1947 -212552.0611 18421.8389 0.0000 0.0000 34360.0313 -155522.0937 297.9880 -189882.1251 -155424.1464 299.2438 137.9579 168.3162 560862.6595 3.3061 3.3772 LDB: ============= START OF LOAD BALANCING ============== 7640.68 LDB: ============== END OF LOAD BALANCING =============== 7640.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7640.68 LDB: ============= START OF LOAD BALANCING ============== 7640.94 LDB: Largest compute 5797 load 0.026330 is 22.1% of average load 0.119138 LDB: Average compute 0.001335 is 1.1% of average load 0.119138 LDB: TIME 7640.94 LOAD: AVG 0.119138 MAX 0.16746 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.023 MB LDB: TIME 7640.94 LOAD: AVG 0.119138 MAX 0.16746 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.023 MB LDB: TIME 7640.94 LOAD: AVG 0.119138 MAX 0.16746 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.023 MB LDB: ============== END OF LOAD BALANCING =============== 7640.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7640.95 PRESSURE: 2929000 24.7168 -9.27076 184.653 -9.27089 -167.893 36.7778 184.653 36.7772 -210.861 GPRESSURE: 2929000 63.4919 25.1849 174.944 5.20847 -170.372 76.2572 152.291 71.2867 -152.449 PRESSAVG: 2929000 10.7342 31.864 -2.46845 31.864 -3.17057 12.109 -2.46847 12.1091 -9.29454 GPRESSAVG: 2929000 10.8824 31.6768 -2.55214 31.7369 -3.37798 12.1048 -2.43755 12.0832 -9.05027 TIMING: 2929000 CPU: 7639.24, 0.0025995/step Wall: 7639.24, 0.0025995/step, 5.10585 hours remaining, 210.808594 MB of memory in use. ENERGY: 2929000 575.4052 1780.3540 1743.6726 107.4409 -212291.8199 18117.5315 0.0000 0.0000 34332.4160 -155634.9998 297.7485 -189967.4158 -155538.4476 298.2043 -118.0121 -86.4432 560389.4332 -0.5770 -0.5153 PRESSURE: 2930000 185.919 -98.4959 -213.028 -98.4967 17.138 -37.9824 -213.028 -37.9836 -6.56204 GPRESSURE: 2930000 229.886 -106.876 -170.607 -120.947 -8.04648 -13.7128 -234.178 9.3405 59.3646 PRESSAVG: 2930000 -3.42288 -14.8228 -11.2465 -14.8228 -8.48368 -4.66711 -11.2465 -4.66714 17.2708 GPRESSAVG: 2930000 -3.29787 -14.7453 -11.2981 -14.3287 -8.31288 -5.1497 -11.4271 -4.48935 17.0776 TIMING: 2930000 CPU: 7641.82, 0.00258247/step Wall: 7641.82, 0.00258247/step, 5.07168 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: 2930000 615.9018 1757.6355 1736.7201 105.3751 -212911.8719 18547.4058 0.0000 0.0000 34232.3528 -155916.4808 296.8807 -190148.8336 -155825.8916 298.5363 65.4984 93.7346 560573.0149 1.7881 1.8223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2930000 WRITING COORDINATES TO DCD FILE MD.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 441.38 -13.0574 91.6373 -13.0582 199.552 111.098 91.6387 111.099 -53.7505 GPRESSURE: 2931000 490.536 -17.0272 161.541 -24.4242 157.071 71.4031 62.2693 209.129 30.7079 PRESSAVG: 2931000 20.7686 1.09319 -24.0958 1.09317 26.5422 6.34439 -24.0958 6.34442 -44.653 GPRESSAVG: 2931000 20.815 0.968954 -24.348 1.38775 26.722 6.10845 -23.5722 6.84388 -44.71 TIMING: 2931000 CPU: 7644.41, 0.00259516/step Wall: 7644.41, 0.00259516/step, 5.09588 hours remaining, 210.808594 MB of memory in use. ENERGY: 2931000 591.1161 1812.3572 1754.8666 89.7969 -212783.9291 18616.0980 0.0000 0.0000 34368.5400 -155551.1544 298.0618 -189919.6944 -155469.0497 298.1621 195.7270 226.1048 561404.6812 0.8859 0.9424 PRESSURE: 2932000 -147.68 37.9257 -28.0598 37.9256 -294.263 146.15 -28.0603 146.15 -70.7367 GPRESSURE: 2932000 -117.414 61.8235 -19.5123 -41.4481 -248.112 144.612 -92.4411 72.1778 -46.4249 PRESSAVG: 2932000 5.39531 14.3504 -16.4375 14.3504 17.4399 25.8678 -16.4376 25.8678 -17.4512 GPRESSAVG: 2932000 5.44464 14.5959 -16.5857 14.3231 17.4683 26.3743 -16.9275 25.5434 -17.473 TIMING: 2932000 CPU: 7646.99, 0.00257404/step Wall: 7646.99, 0.00257404/step, 5.05369 hours remaining, 210.808594 MB of memory in use. ENERGY: 2932000 599.5295 1819.3666 1749.5767 105.3724 -211982.3760 17847.8819 0.0000 0.0000 34673.4759 -155187.1730 300.7064 -189860.6489 -155096.9563 298.8567 -170.8934 -137.3167 561751.8234 1.7947 1.8133 LDB: ============= START OF LOAD BALANCING ============== 7651.03 LDB: ============== END OF LOAD BALANCING =============== 7651.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7651.03 LDB: ============= START OF LOAD BALANCING ============== 7651.29 LDB: Largest compute 5797 load 0.025851 is 21.7% of average load 0.119089 LDB: Average compute 0.001341 is 1.1% of average load 0.119089 LDB: TIME 7651.29 LOAD: AVG 0.119089 MAX 0.168038 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.773 MB LDB: TIME 7651.29 LOAD: AVG 0.119089 MAX 0.168038 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.828 MB LDB: TIME 7651.29 LOAD: AVG 0.119089 MAX 0.168038 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7651.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7651.3 PRESSURE: 2933000 4.42385 46.3378 -51.8597 46.3387 -134.67 31.5957 -51.8591 31.5957 -54.6132 GPRESSURE: 2933000 64.815 98.3793 -138.965 61.579 -123.047 43.1084 79.2342 5.45522 -18.8232 PRESSAVG: 2933000 18.6142 -27.1778 0.691265 -27.1778 23.3348 -2.29644 0.691264 -2.29641 -40.4421 GPRESSAVG: 2933000 18.4163 -27.2483 1.15543 -27.0274 23.3729 -2.32524 0.751902 -2.53312 -40.4314 TIMING: 2933000 CPU: 7649.58, 0.0025872/step Wall: 7649.58, 0.0025872/step, 5.07882 hours remaining, 211.003906 MB of memory in use. ENERGY: 2933000 624.0454 1785.2438 1744.0770 102.7400 -211886.1672 18098.2018 0.0000 0.0000 34586.1696 -154945.6895 299.9492 -189531.8591 -154860.0383 300.0089 -61.6197 -25.6852 562481.7016 0.5023 0.4526 PRESSURE: 2934000 -16.7924 -18.1091 -185.178 -18.1085 186.133 -48.3251 -185.177 -48.3237 43.6267 GPRESSURE: 2934000 -12.7643 -40.6831 -183.978 -100.679 256.773 -97.2747 -258.316 40.7165 69.6412 PRESSAVG: 2934000 -1.61316 -25.5883 6.88 -25.5883 26.3723 -5.85477 6.88003 -5.85478 -11.7668 GPRESSAVG: 2934000 -2.01831 -25.72 6.31029 -26.2892 26.6274 -5.95512 6.81576 -5.64745 -11.6621 TIMING: 2934000 CPU: 7652.14, 0.0025685/step Wall: 7652.14, 0.0025685/step, 5.0414 hours remaining, 211.074219 MB of memory in use. ENERGY: 2934000 576.8879 1796.5616 1746.6210 108.5586 -211842.3296 18205.2970 0.0000 0.0000 34494.6769 -154913.7265 299.1557 -189408.4034 -154820.4368 300.5354 70.9892 104.5501 562431.1041 4.3308 4.3157 PRESSURE: 2935000 35.4451 -42.6155 26.8356 -42.6152 -199.153 -7.8052 26.8342 -7.80586 -137.123 GPRESSURE: 2935000 47.1206 -30.2184 5.31412 -99.1098 -131.846 -8.10093 46.375 5.62697 -108.733 PRESSAVG: 2935000 6.69457 0.193423 -2.53983 0.193444 -30.8461 -12.9438 -2.53984 -12.9438 17.834 GPRESSAVG: 2935000 6.97082 0.838632 -2.303 0.664359 -31.0219 -12.717 -2.5379 -13.0306 17.6169 TIMING: 2935000 CPU: 7654.72, 0.00257721/step Wall: 7654.72, 0.00257721/step, 5.05777 hours remaining, 211.074219 MB of memory in use. ENERGY: 2935000 604.5678 1760.9985 1731.4839 93.6443 -212025.5398 18102.9078 0.0000 0.0000 34709.8939 -155022.0436 301.0222 -189731.9375 -154924.3414 300.6488 -100.2768 -64.4862 563771.6201 -2.1058 -2.1447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2935000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2935000 WRITING COORDINATES TO RESTART FILE AT STEP 2935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2936000 7.21223 43.7749 15.3473 43.7752 300.338 -12.1443 15.3477 -12.145 20.9865 GPRESSURE: 2936000 62.5198 17.6875 86.1099 85.7278 306.1 123.278 -1.01344 -79.1682 72.3864 PRESSAVG: 2936000 46.3305 -35.1296 -9.47034 -35.1296 -40.0429 0.226688 -9.47027 0.226654 -14.5867 GPRESSAVG: 2936000 46.6603 -35.5521 -9.5286 -35.2318 -40.4412 -0.0414532 -9.41443 0.305855 -14.5004 TIMING: 2936000 CPU: 7657.37, 0.00265293/step Wall: 7657.37, 0.00265293/step, 5.20564 hours remaining, 211.074219 MB of memory in use. ENERGY: 2936000 609.4258 1814.8513 1727.9066 114.6930 -212102.2528 18343.0052 0.0000 0.0000 34611.7246 -154880.6463 300.1708 -189492.3709 -154777.7650 300.3390 109.5123 147.0021 562059.2386 -2.7664 -2.7604 LDB: ============= START OF LOAD BALANCING ============== 7661.41 LDB: ============== END OF LOAD BALANCING =============== 7661.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7661.41 LDB: ============= START OF LOAD BALANCING ============== 7661.67 LDB: Largest compute 5797 load 0.024275 is 20.4% of average load 0.119067 LDB: Average compute 0.001334 is 1.1% of average load 0.119067 LDB: TIME 7661.67 LOAD: AVG 0.119067 MAX 0.169403 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.285 MB LDB: TIME 7661.67 LOAD: AVG 0.119067 MAX 0.169403 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: TIME 7661.67 LOAD: AVG 0.119067 MAX 0.169403 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: ============== END OF LOAD BALANCING =============== 7661.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7661.68 PRESSURE: 2937000 39.546 20.8892 -48.6515 20.889 -113.812 108.885 -48.6539 108.885 -218.983 GPRESSURE: 2937000 7.73342 28.5536 -50.7577 15.1382 -64.2432 83.6553 -40.1796 107.971 -145.179 PRESSAVG: 2937000 -1.60213 -21.1618 -0.357051 -21.1618 -23.5252 -5.10374 -0.357031 -5.10369 31.2929 GPRESSAVG: 2937000 -1.77736 -20.6845 -0.716024 -21.526 -23.2954 -5.37019 -0.406808 -5.27171 31.3135 TIMING: 2937000 CPU: 7659.96, 0.00259052/step Wall: 7659.96, 0.00259052/step, 5.08245 hours remaining, 210.234375 MB of memory in use. ENERGY: 2937000 628.9987 1795.9378 1760.4490 97.7872 -212310.1840 18158.9595 0.0000 0.0000 34498.7686 -155369.2833 299.1912 -189868.0518 -155272.9351 300.1485 -97.7500 -67.2296 562441.4236 2.0552 2.0802 PRESSURE: 2938000 -155.775 92.3051 -147.285 92.3048 -167.621 40.7706 -147.285 40.7711 -222.542 GPRESSURE: 2938000 -127.737 152.652 -169.773 102.647 -166.844 145.146 -83.2296 -63.7089 -157.746 PRESSAVG: 2938000 -5.5883 -12.3929 -8.48008 -12.3929 -4.84123 2.64428 -8.48011 2.64426 8.7415 GPRESSAVG: 2938000 -5.411 -12.8076 -8.25239 -12.4514 -4.83211 3.0296 -8.48941 2.73497 8.78682 TIMING: 2938000 CPU: 7662.54, 0.00257573/step Wall: 7662.54, 0.00257573/step, 5.05272 hours remaining, 210.234375 MB of memory in use. ENERGY: 2938000 591.6578 1793.5366 1744.8678 104.0350 -212386.9724 18164.7841 0.0000 0.0000 34502.5765 -155485.5146 299.2242 -189988.0911 -155391.1396 299.2615 -181.9793 -150.7755 563455.8062 -0.5627 -0.4854 PRESSURE: 2939000 129.832 -44.0188 22.2659 -44.0182 121.873 -224.6 22.2658 -224.601 34.6735 GPRESSURE: 2939000 117.841 -107.682 -1.87505 -67.7687 165.142 -192.571 75.4075 -201.578 98.3836 PRESSAVG: 2939000 -1.20765 10.9854 -15.8259 10.9854 6.83408 2.44571 -15.826 2.4457 15.7589 GPRESSAVG: 2939000 -0.625268 11.0101 -15.8373 11.1739 6.65047 1.99941 -15.7441 2.71297 15.492 TIMING: 2939000 CPU: 7665.12, 0.00258174/step Wall: 7665.12, 0.00258174/step, 5.06379 hours remaining, 210.234375 MB of memory in use. ENERGY: 2939000 583.0523 1792.9258 1730.2585 105.4541 -212614.3610 18341.1738 0.0000 0.0000 34472.3707 -155589.1258 298.9623 -190061.4965 -155497.0065 298.6600 95.4595 127.1224 560551.0279 7.1285 7.1724 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2940000 WRITING COORDINATES TO RESTART FILE AT STEP 2940000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2940000 258.597 -47.306 -30.3365 -47.306 173.657 -143.092 -30.3359 -143.093 -116.38 GPRESSURE: 2940000 262.397 -66.2905 -46.9772 22.6098 267.035 -170.696 26.5949 -173.212 -113.21 PRESSAVG: 2940000 -16.0946 -7.79983 -5.07093 -7.79981 -9.51174 -5.87868 -5.07097 -5.87868 7.84738 GPRESSAVG: 2940000 -16.2967 -7.9142 -4.73901 -7.57592 -9.12068 -5.52605 -5.05608 -5.93235 7.83894 TIMING: 2940000 CPU: 7667.71, 0.00259207/step Wall: 7667.71, 0.00259207/step, 5.08333 hours remaining, 210.234375 MB of memory 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 583.0398 1724.9663 1735.6967 110.1992 -212648.6775 18451.6410 0.0000 0.0000 34259.0111 -155784.1233 297.1119 -190043.1344 -155691.6709 298.3407 105.2912 138.7407 561496.7126 -5.9196 -5.8595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2940000 WRITING VELOCITIES TO RESTART FILE AT STEP 2940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7671.76 LDB: ============== END OF LOAD BALANCING =============== 7671.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7671.76 LDB: ============= START OF LOAD BALANCING ============== 7672.02 LDB: Largest compute 5797 load 0.024945 is 20.9% of average load 0.119131 LDB: Average compute 0.001337 is 1.1% of average load 0.119131 LDB: TIME 7672.03 LOAD: AVG 0.119131 MAX 0.168412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 7672.03 LOAD: AVG 0.119131 MAX 0.168412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 7672.03 LOAD: AVG 0.119131 MAX 0.168412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 7672.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7672.03 PRESSURE: 2941000 -45.3122 -65.1889 12.048 -65.1893 -189.657 -34.0611 12.0484 -34.0604 167.039 GPRESSURE: 2941000 -17.6187 -37.4795 -21.2547 25.5481 -135.057 -31.7052 46.4483 17.8026 184.503 PRESSAVG: 2941000 -6.98859 12.1117 14.5469 12.1117 -25.5867 -23.4634 14.5469 -23.4634 37.1281 GPRESSAVG: 2941000 -7.20344 12.053 14.3288 11.742 -25.4779 -23.4912 14.4599 -23.0928 37.4242 TIMING: 2941000 CPU: 7670.31, 0.00259871/step Wall: 7670.31, 0.00259871/step, 5.09564 hours remaining, 211.828125 MB of memory in use. ENERGY: 2941000 583.9030 1805.0463 1724.6648 100.3579 -212493.9040 18132.1461 0.0000 0.0000 34344.4403 -155803.3456 297.8528 -190147.7859 -155707.9573 298.2461 -22.6435 10.6089 560657.6886 1.5176 1.5809 PRESSURE: 2942000 -27.6173 125.05 -7.86654 125.05 -28.8897 101.874 -7.86596 101.875 -66.0817 GPRESSURE: 2942000 -55.2646 86.1642 -49.5175 75.6426 -21.3707 80.8677 71.4848 197.236 48.6002 PRESSAVG: 2942000 -29.9654 -20.9152 -1.2446 -20.9153 17.8391 1.82756 -1.2446 1.82757 4.04126 GPRESSAVG: 2942000 -29.5805 -20.9423 -1.30976 -20.9818 17.4365 1.93737 -1.13376 1.61952 4.0474 TIMING: 2942000 CPU: 7672.89, 0.00257354/step Wall: 7672.89, 0.00257354/step, 5.04557 hours remaining, 211.898438 MB of memory in use. ENERGY: 2942000 588.2151 1792.4264 1750.6623 115.5172 -212698.7440 18319.0314 0.0000 0.0000 34629.8089 -155503.0827 300.3277 -190132.8916 -155414.0457 298.4041 -40.8629 -9.3450 562203.6176 -2.6950 -2.6988 PRESSURE: 2943000 -91.3162 30.886 -108.826 30.8861 121.699 -1.99827 -108.826 -1.99726 -111.963 GPRESSURE: 2943000 -0.822063 65.8577 -65.264 -3.95243 125.764 23.0045 0.156907 -26.9656 -104.229 PRESSAVG: 2943000 13.0766 12.6746 -2.40494 12.6747 -29.4593 -18.3428 -2.40494 -18.3429 7.4479 GPRESSAVG: 2943000 12.8429 12.7631 -2.67946 12.5924 -29.239 -18.7653 -2.77421 -18.2494 7.09309 TIMING: 2943000 CPU: 7675.45, 0.00256681/step Wall: 7675.45, 0.00256681/step, 5.03167 hours remaining, 211.898438 MB of memory in use. ENERGY: 2943000 577.9807 1778.3067 1755.5010 110.9474 -212336.8455 18281.5960 0.0000 0.0000 34421.2055 -155411.3082 298.5185 -189832.5137 -155322.0949 299.2783 -27.1932 6.9043 563284.4603 -2.9783 -3.1010 PRESSURE: 2944000 219.11 50.6111 -54.6025 50.6121 -187.065 66.6689 -54.6015 66.6676 135.153 GPRESSURE: 2944000 255.39 52.0114 -55.0577 90.4382 -160.165 123.041 -58.9685 41.2663 183.487 PRESSAVG: 2944000 -2.71339 -4.96391 20.438 -4.96388 -5.32206 -18.3461 20.438 -18.3462 11.9529 GPRESSAVG: 2944000 -2.85999 -4.82149 20.5079 -4.60498 -5.10253 -18.4008 20.6591 -18.5273 12.0115 TIMING: 2944000 CPU: 7678.02, 0.00256933/step Wall: 7678.02, 0.00256933/step, 5.03589 hours remaining, 211.898438 MB of memory in use. ENERGY: 2944000 607.1161 1755.9390 1721.9311 104.2521 -212624.8907 18283.1406 0.0000 0.0000 34403.1281 -155749.3837 298.3618 -190152.5118 -155664.9980 298.3777 55.7328 92.9040 560096.2012 1.3058 1.3497 LDB: ============= START OF LOAD BALANCING ============== 7682.06 LDB: ============== END OF LOAD BALANCING =============== 7682.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7682.06 LDB: ============= START OF LOAD BALANCING ============== 7682.32 LDB: Largest compute 5797 load 0.025179 is 21.1% of average load 0.119128 LDB: Average compute 0.001336 is 1.1% of average load 0.119128 LDB: TIME 7682.32 LOAD: AVG 0.119128 MAX 0.166416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.836 MB LDB: TIME 7682.32 LOAD: AVG 0.119128 MAX 0.166416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.906 MB LDB: TIME 7682.32 LOAD: AVG 0.119128 MAX 0.166416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7682.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7682.33 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2945000 WRITING COORDINATES TO RESTART FILE AT STEP 2945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2945000 274.573 128.628 -95.5382 128.629 154.871 -87.0199 -95.5381 -87.0188 9.34524 GPRESSURE: 2945000 309.103 163.525 -103.079 115.586 153.525 -45.0402 -85.5107 -53.321 65.7623 PRESSAVG: 2945000 -26.2892 1.53849 3.12416 1.53848 26.1336 -18.45 3.12412 -18.45 17.4611 GPRESSAVG: 2945000 -26.1932 1.18156 2.97508 1.38946 25.9996 -18.611 3.2895 -18.2645 17.4625 TIMING: 2945000 CPU: 7680.76, 0.00273518/step Wall: 7680.76, 0.00273518/step, 5.36019 hours remaining, 211.968750 MB of memory in use. ENERGY: 2945000 605.3618 1754.7829 1738.8487 100.4204 -212694.6289 18457.5133 0.0000 0.0000 34409.4200 -155628.2818 298.4163 -190037.7017 -155531.0849 297.9024 146.2632 176.1302 560457.9618 5.7685 5.7563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2945000 PRESSURE: 2946000 25.8825 2.99215 -124.393 2.99211 393.379 137.916 -124.394 137.917 -34.6059 GPRESSURE: 2946000 88.5587 -3.39102 -95.9159 -6.18958 361.6 84.1835 -97.5939 211.448 16.4505 PRESSAVG: 2946000 37.8654 34.3401 -18.9413 34.3401 -15.6449 2.24111 -18.9413 2.24114 8.576 GPRESSAVG: 2946000 37.8065 34.2154 -18.8389 34.4159 -15.5937 2.30431 -18.9432 2.36853 8.65887 TIMING: 2946000 CPU: 7683.34, 0.00258327/step Wall: 7683.34, 0.00258327/step, 5.06178 hours remaining, 211.968750 MB of memory in use. ENERGY: 2946000 591.1795 1799.2871 1725.0164 114.2395 -212606.5042 18566.0518 0.0000 0.0000 34488.0241 -155322.7058 299.0980 -189810.7298 -155232.7437 298.5984 128.2187 155.5365 562257.1719 10.2655 10.2906 PRESSURE: 2947000 -142.363 -158.054 -68.0634 -158.053 -20.409 23.653 -68.0632 23.6521 198.048 GPRESSURE: 2947000 -97.8015 -126.497 -84.822 -139.276 28.0158 0.363994 -70.2773 53.3768 217.188 PRESSAVG: 2947000 4.57548 16.2332 -10.8658 16.2332 13.8602 3.09155 -10.8658 3.09159 -6.88619 GPRESSAVG: 2947000 4.60695 16.3936 -11.313 16.2458 13.6925 3.10658 -10.9837 3.083 -6.86225 TIMING: 2947000 CPU: 7685.92, 0.00257418/step Wall: 7685.92, 0.00257418/step, 5.04325 hours remaining, 211.968750 MB of memory in use. ENERGY: 2947000 580.0270 1807.3013 1743.9055 106.1042 -212105.4262 18124.8388 0.0000 0.0000 34642.0097 -155101.2396 300.4335 -189743.2493 -155009.4421 299.0871 11.7587 49.1341 561825.1484 3.8498 3.8124 PRESSURE: 2948000 -137.888 -37.1626 -60.3872 -37.1631 -78.9201 48.6311 -60.3875 48.6306 -140.12 GPRESSURE: 2948000 -119.016 -46.5339 -42.4173 2.21014 -41.8033 -16.0847 -79.0218 74.22 -97.6454 PRESSAVG: 2948000 6.86268 -1.16285 -38.3681 -1.16285 -1.61539 18.1988 -38.3681 18.1988 0.624004 GPRESSAVG: 2948000 6.77717 -1.47919 -37.4535 -1.09799 -1.56397 18.472 -38.7591 17.7773 0.658634 TIMING: 2948000 CPU: 7688.48, 0.00256284/step Wall: 7688.48, 0.00256284/step, 5.02033 hours remaining, 211.968750 MB of memory in use. ENERGY: 2948000 615.0364 1760.4578 1757.3353 105.4205 -212305.8937 18188.2819 0.0000 0.0000 34506.7083 -155372.6536 299.2601 -189879.3619 -155277.8396 299.8637 -118.9761 -86.1550 563142.5290 1.9571 1.9573 LDB: ============= START OF LOAD BALANCING ============== 7692.52 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7692.52 LDB: =============== DONE WITH MIGRATION ================ 7692.52 LDB: ============= START OF LOAD BALANCING ============== 7692.78 LDB: Largest compute 5797 load 0.023847 is 20.0% of average load 0.119085 LDB: Average compute 0.001331 is 1.1% of average load 0.119085 LDB: TIME 7692.78 LOAD: AVG 0.119085 MAX 0.16552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 7692.78 LOAD: AVG 0.119085 MAX 0.16552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: TIME 7692.78 LOAD: AVG 0.119085 MAX 0.16552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: ============== END OF LOAD BALANCING =============== 7692.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7692.79 PRESSURE: 2949000 -7.04739 -30.7697 81.3382 -30.7689 60.8054 -19.951 81.3386 -19.9506 144.927 GPRESSURE: 2949000 36.0912 -57.311 128.719 -94.2285 50.0171 47.1639 79.5009 -86.3603 223.954 PRESSAVG: 2949000 -1.27638 -17.1678 -7.78167 -17.1678 -4.06987 15.4082 -7.78167 15.4082 -23.6357 GPRESSAVG: 2949000 -1.10494 -17.2062 -7.54531 -17.1088 -4.11418 15.9126 -7.49271 15.3281 -23.6319 TIMING: 2949000 CPU: 7691.07, 0.00258836/step Wall: 7691.07, 0.00258836/step, 5.0696 hours remaining, 210.746094 MB of memory in use. ENERGY: 2949000 576.5269 1746.6897 1756.8341 89.8710 -212470.5380 18299.3160 0.0000 0.0000 34348.0285 -155653.2719 297.8839 -190001.3003 -155562.0591 298.3118 66.2282 103.3541 560998.2221 -9.6607 -9.6170 PRESSURE: 2950000 210.647 -256.929 98.6494 -256.93 -415.19 -61.6041 98.6499 -61.6039 -60.5372 GPRESSURE: 2950000 250.378 -238.045 161.032 -240.804 -357.124 36.755 -6.80019 -126.449 -57.5118 PRESSAVG: 2950000 7.29798 13.3098 10.9042 13.3098 12.4483 -21.6831 10.9043 -21.6831 -1.62793 GPRESSAVG: 2950000 7.11357 13.6054 10.6571 12.8325 12.4375 -22.1533 10.4653 -21.4773 -1.53475 TIMING: 2950000 CPU: 7693.64, 0.00257337/step Wall: 7693.64, 0.00257337/step, 5.03952 hours remaining, 210.746094 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: 2950000 593.7437 1770.3427 1741.3105 99.4661 -212138.7660 18218.4460 0.0000 0.0000 34404.2514 -155311.2054 298.3715 -189715.4569 -155217.0603 298.5662 -88.3601 -54.7526 562413.5690 6.0395 6.0054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2950000 WRITING COORDINATES TO DCD FILE MD.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: 2951000 -103.271 93.0317 156.053 93.0316 -181.702 -39.4104 156.053 -39.411 106.885 GPRESSURE: 2951000 -89.062 -2.92549 59.9521 158.099 -114.274 -113.023 181.259 -28.4115 109.055 PRESSAVG: 2951000 8.16606 -13.3114 -18.8066 -13.3114 11.4007 -22.2384 -18.8066 -22.2384 -16.2426 GPRESSAVG: 2951000 8.56747 -13.5815 -18.8194 -12.9457 11.2758 -22.8462 -18.0668 -22.3742 -16.432 TIMING: 2951000 CPU: 7696.3, 0.00266352/step Wall: 7696.3, 0.00266352/step, 5.21532 hours remaining, 210.746094 MB of memory in use. ENERGY: 2951000 603.0614 1754.3848 1767.7100 96.6497 -212124.1824 18279.4013 0.0000 0.0000 34377.9629 -155245.0122 298.1435 -189622.9751 -155149.4116 299.1627 -59.3626 -31.4270 562484.1267 1.1081 1.1371 PRESSURE: 2952000 -49.1856 -24.8341 -26.2502 -24.8346 -225.182 64.8424 -26.2499 64.8423 -303.139 GPRESSURE: 2952000 -11.5841 51.076 30.1693 -50.5044 -189.342 103.166 11.1044 56.3609 -268.83 PRESSAVG: 2952000 -61.3224 36.5768 2.51692 36.5769 30.1417 -4.89638 2.51693 -4.89633 31.3101 GPRESSAVG: 2952000 -61.0587 36.8684 2.89565 36.2313 30.1078 -4.6271 2.34374 -4.95987 31.254 TIMING: 2952000 CPU: 7698.87, 0.00256699/step Wall: 7698.87, 0.00256699/step, 5.02561 hours remaining, 210.746094 MB of memory in use. ENERGY: 2952000 565.4428 1768.6991 1729.7051 96.8168 -211986.8284 17849.3132 0.0000 0.0000 34534.0560 -155442.7955 299.4972 -189976.8515 -155349.7357 299.4992 -192.5021 -156.5856 562622.1547 0.0431 0.1010 LDB: ============= START OF LOAD BALANCING ============== 7702.91 LDB: ============== END OF LOAD BALANCING =============== 7702.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7702.91 LDB: ============= START OF LOAD BALANCING ============== 7703.17 LDB: Largest compute 5797 load 0.022444 is 18.8% of average load 0.119079 LDB: Average compute 0.001340 is 1.1% of average load 0.119079 LDB: TIME 7703.17 LOAD: AVG 0.119079 MAX 0.166461 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 7703.17 LOAD: AVG 0.119079 MAX 0.166461 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 7703.17 LOAD: AVG 0.119079 MAX 0.166461 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7703.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7703.18 PRESSURE: 2953000 -133.506 -51.1442 83.1041 -51.1424 30.9336 129.293 83.1044 129.294 -189.596 GPRESSURE: 2953000 -80.5907 -0.717369 74.1237 -51.1987 88.9496 117.347 122.985 103.265 -200.248 PRESSAVG: 2953000 -44.7653 -10.6239 -38.1433 -10.6238 -7.66504 -6.80984 -38.1433 -6.80983 22.2205 GPRESSAVG: 2953000 -45.0817 -10.6329 -38.2141 -10.2218 -7.39687 -7.03461 -38.4273 -6.85078 22.3449 TIMING: 2953000 CPU: 7701.46, 0.00258742/step Wall: 7701.46, 0.00258742/step, 5.06488 hours remaining, 211.515625 MB of memory in use. ENERGY: 2953000 619.1736 1765.7030 1750.7836 102.1382 -212506.2947 18338.4212 0.0000 0.0000 34448.2675 -155481.8075 298.7532 -189930.0750 -155388.4509 299.3548 -97.3893 -63.9629 561641.1511 -10.0700 -10.0445 PRESSURE: 2954000 -78.6724 -295.213 145.594 -295.214 -70.7607 73.2545 145.594 73.2543 -165.693 GPRESSURE: 2954000 -73.9562 -269.192 169.276 -310.827 -37.0796 -5.3973 56.5487 76.5023 -118.183 PRESSAVG: 2954000 23.1549 -7.81657 7.07136 -7.8166 -4.5578 -7.07434 7.07132 -7.07432 -7.05685 GPRESSAVG: 2954000 23.2507 -7.6879 6.37709 -8.29002 -4.66515 -6.86486 7.28261 -7.04046 -7.15743 TIMING: 2954000 CPU: 7704.03, 0.00257457/step Wall: 7704.03, 0.00257457/step, 5.03901 hours remaining, 211.714844 MB of memory in use. ENERGY: 2954000 611.4264 1694.5669 1783.6802 106.4285 -212482.3468 18006.8162 0.0000 0.0000 34580.3743 -155699.0542 299.8989 -190279.4285 -155609.1132 298.9116 -105.0421 -76.4062 560171.2042 3.8467 3.8094 PRESSURE: 2955000 -0.602254 -113.187 -56.7807 -113.186 -340.913 33.8463 -56.7797 33.8483 194.043 GPRESSURE: 2955000 65.6728 -175.058 -72.7909 -113.42 -286.697 -20.345 -66.0504 54.2939 179.701 PRESSAVG: 2955000 33.3565 -12.0755 15.8071 -12.0755 -24.8139 9.06524 15.8071 9.06522 29.7063 GPRESSAVG: 2955000 33.1511 -11.8297 16.4151 -11.9727 -25.017 9.22924 15.8567 9.0678 29.8874 TIMING: 2955000 CPU: 7706.61, 0.00257491/step Wall: 7706.61, 0.00257491/step, 5.03895 hours remaining, 211.714844 MB of memory in use. ENERGY: 2955000 630.0959 1763.2880 1768.8843 104.1007 -212779.8117 18445.8600 0.0000 0.0000 34401.6032 -155665.9796 298.3485 -190067.5828 -155576.5028 298.3553 -49.1572 -13.7741 561570.8359 12.7496 12.6738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2955000 WRITING COORDINATES TO DCD FILE MD.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 156.824 -116.059 64.636 -116.06 69.4005 -95.7065 64.6358 -95.7061 112.649 GPRESSURE: 2956000 187.561 -90.0657 84.9032 -79.5759 129.187 -77.5656 53.6865 -121.488 107.59 PRESSAVG: 2956000 -1.99253 -17.5438 -20.2647 -17.5438 16.384 12.7167 -20.2647 12.7167 -23.7791 GPRESSAVG: 2956000 -1.97606 -17.6526 -19.9469 -17.2839 16.3049 12.9512 -20.5275 12.6167 -24.1853 TIMING: 2956000 CPU: 7709.2, 0.00258804/step Wall: 7709.2, 0.00258804/step, 5.06393 hours remaining, 211.839844 MB of memory in use. ENERGY: 2956000 614.9268 1844.2627 1759.9309 113.5684 -213049.3092 18598.2337 0.0000 0.0000 34477.4509 -155640.9358 299.0063 -190118.3867 -155545.6024 298.7440 112.9578 141.4460 562203.2290 -3.1292 -3.2855 LDB: ============= START OF LOAD BALANCING ============== 7713.23 LDB: ============== END OF LOAD BALANCING =============== 7713.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7713.23 LDB: ============= START OF LOAD BALANCING ============== 7713.49 LDB: Largest compute 5795 load 0.024078 is 20.2% of average load 0.119103 LDB: Average compute 0.001344 is 1.1% of average load 0.119103 LDB: TIME 7713.49 LOAD: AVG 0.119103 MAX 0.166942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.289 MB LDB: TIME 7713.49 LOAD: AVG 0.119103 MAX 0.166942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: TIME 7713.49 LOAD: AVG 0.119103 MAX 0.166942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7713.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7713.5 PRESSURE: 2957000 -78.1058 -63.4942 82.6053 -63.4939 -216.315 -190.606 82.6044 -190.606 -42.5213 GPRESSURE: 2957000 -94.453 71.2819 -7.6274 -120.709 -151.032 -145.351 75.0311 -217.802 2.24706 PRESSAVG: 2957000 21.8473 -14.1221 -2.80853 -14.1222 8.63391 -13.3083 -2.8085 -13.3083 -12.3764 GPRESSAVG: 2957000 21.5431 -14.1663 -3.23222 -13.7572 8.69112 -13.5629 -2.63775 -12.7856 -12.3169 TIMING: 2957000 CPU: 7711.78, 0.00258409/step Wall: 7711.78, 0.00258409/step, 5.05549 hours remaining, 212.796875 MB of memory in use. ENERGY: 2957000 656.7764 1796.3900 1746.0072 115.7582 -212418.3261 18292.9079 0.0000 0.0000 34543.0842 -155267.4022 299.5755 -189810.4865 -155169.9416 298.8287 -112.3141 -81.0794 563246.5095 6.0350 5.9724 PRESSURE: 2958000 -97.2631 53.0696 -83.9106 53.0692 -189.81 -116.662 -83.9106 -116.66 -243.002 GPRESSURE: 2958000 -77.3506 59.077 -38.2664 52.1645 -166.116 -127.599 -120.703 -28.7915 -181.354 PRESSAVG: 2958000 35.0777 12.9256 2.15751 12.9256 -12.252 -15.4105 2.15754 -15.4105 -19.0889 GPRESSAVG: 2958000 35.1428 12.9084 2.80671 12.7465 -12.4005 -14.988 1.96666 -15.7309 -18.9993 TIMING: 2958000 CPU: 7714.35, 0.00257223/step Wall: 7714.35, 0.00257223/step, 5.03156 hours remaining, 213.000000 MB of memory in use. ENERGY: 2958000 632.0960 1801.4387 1733.9047 107.0093 -211739.8335 17857.5912 0.0000 0.0000 34747.7473 -154860.0462 301.3505 -189607.7936 -154761.6069 299.6614 -176.6916 -141.6067 561405.7158 1.2456 1.2476 PRESSURE: 2959000 -104.474 35.7735 96.2004 35.7737 238.344 12.2061 96.1997 12.2062 -26.6873 GPRESSURE: 2959000 -106.359 -4.05755 34.8959 -37.3441 298.732 77.426 127.596 53.1646 17.7971 PRESSAVG: 2959000 10.0451 -4.44397 -34.3147 -4.44399 -13.785 3.36952 -34.3147 3.36955 -15.9385 GPRESSAVG: 2959000 9.81139 -4.56505 -34.8674 -4.21267 -13.6749 3.19203 -34.044 3.31758 -16.0202 TIMING: 2959000 CPU: 7716.92, 0.0025676/step Wall: 7716.92, 0.0025676/step, 5.02179 hours remaining, 213.000000 MB of memory in use. ENERGY: 2959000 616.3902 1806.4513 1749.1772 110.8084 -212781.3737 18633.7766 0.0000 0.0000 34664.8094 -155199.9608 300.6312 -189864.7701 -155106.9586 299.8607 35.7276 70.0570 564684.6155 -6.5595 -6.6279 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 2960000 -333.632 -49.1178 79.8448 -49.1181 -184.874 -83.5093 79.8448 -83.51 -228.538 GPRESSURE: 2960000 -274.173 -55.6535 46.8152 -106.994 -226.751 -87.8803 72.3349 -101.631 -147.024 PRESSAVG: 2960000 -23.1656 8.08851 11.4025 8.08851 24.0897 2.90733 11.4025 2.90733 -1.77923 GPRESSAVG: 2960000 -23.1998 8.24984 11.5728 8.01096 24.2612 2.81163 11.2186 2.98238 -1.67719 TIMING: 2960000 CPU: 7720.27, 0.00334829/step Wall: 7720.27, 0.00334829/step, 6.54777 hours remaining, 213.000000 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: 2960000 630.7087 1758.2681 1738.0086 98.4647 -211912.7140 17843.4311 0.0000 0.0000 34589.8511 -155253.9817 299.9811 -189843.8328 -155157.5201 299.6640 -249.0147 -215.9825 561870.1145 -0.2850 -0.2053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2960000 LDB: ============= START OF LOAD BALANCING ============== 7724.31 LDB: ============== END OF LOAD BALANCING =============== 7724.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7724.31 LDB: ============= START OF LOAD BALANCING ============== 7724.57 LDB: Largest compute 5797 load 0.022431 is 18.8% of average load 0.119048 LDB: Average compute 0.001336 is 1.1% of average load 0.119048 LDB: TIME 7724.57 LOAD: AVG 0.119048 MAX 0.165711 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 7724.57 LOAD: AVG 0.119048 MAX 0.165711 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: TIME 7724.57 LOAD: AVG 0.119048 MAX 0.165711 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: ============== END OF LOAD BALANCING =============== 7724.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7724.58 PRESSURE: 2961000 -173.775 17.2493 -77.8797 17.2493 24.4345 -70.9537 -77.8787 -70.9534 -346.581 GPRESSURE: 2961000 -117.858 31.4559 -25.252 70.662 25.6745 -14.0477 -61.672 -117.022 -307.515 PRESSAVG: 2961000 -15.4122 26.2946 -7.20204 26.2946 27.1108 0.442586 -7.20203 0.44265 8.84159 GPRESSAVG: 2961000 -15.2691 26.3644 -7.5839 26.1064 27.0875 0.92439 -7.28217 0.275704 8.82129 TIMING: 2961000 CPU: 7722.85, 0.00258397/step Wall: 7722.85, 0.00258397/step, 5.05238 hours remaining, 210.234375 MB of memory in use. ENERGY: 2961000 625.8179 1766.0509 1768.6308 109.5212 -211825.6664 17903.7969 0.0000 0.0000 34603.6939 -155048.1548 300.1012 -189651.8487 -154960.8708 300.0878 -165.3071 -133.2328 560416.0970 6.8467 6.8799 PRESSURE: 2962000 106.817 75.216 10.9152 75.2164 304.405 -18.2388 10.915 -18.2401 147.764 GPRESSURE: 2962000 97.4984 116.926 -21.6467 40.6991 383.941 -34.5703 44.4175 57.7389 169.955 PRESSAVG: 2962000 7.05796 30.9277 -17.4653 30.9277 20.6571 -9.20364 -17.4653 -9.20364 -13.1741 GPRESSAVG: 2962000 6.76389 31.2537 -17.4853 30.8561 20.7481 -9.35255 -17.4403 -9.09381 -13.0844 TIMING: 2962000 CPU: 7725.42, 0.00256535/step Wall: 7725.42, 0.00256535/step, 5.01527 hours remaining, 210.234375 MB of memory in use. ENERGY: 2962000 602.7198 1821.1180 1747.1286 91.4077 -212589.3713 18506.3217 0.0000 0.0000 34481.6605 -155339.0150 299.0428 -189820.6756 -155250.5318 299.5152 186.3287 217.1316 560388.6326 4.8470 4.8092 PRESSURE: 2963000 129.202 -54.4683 -65.0992 -54.4682 20.7186 -31.9802 -65.0992 -31.9802 -182.556 GPRESSURE: 2963000 162.488 -102.46 -27.7132 0.442079 98.7166 -46.1354 -153.788 24.0554 -193.514 PRESSAVG: 2963000 -11.2735 14.7583 -1.13841 14.7583 -1.55931 -17.7418 -1.13838 -17.7418 4.78694 GPRESSAVG: 2963000 -11.024 14.4775 -0.656312 14.9232 -1.49787 -17.8926 -1.20248 -17.6346 4.59007 TIMING: 2963000 CPU: 7727.98, 0.00256164/step Wall: 7727.98, 0.00256164/step, 5.0073 hours remaining, 210.234375 MB of memory in use. ENERGY: 2963000 574.8740 1831.5865 1741.9143 109.8683 -212408.6544 18236.5619 0.0000 0.0000 34641.9806 -155271.8688 300.4332 -189913.8494 -155185.3944 299.1642 -10.8786 22.5634 562433.4236 -2.6820 -2.6439 PRESSURE: 2964000 18.2178 11.7848 -27.0825 11.7846 109.887 77.3964 -27.0831 77.3973 130.349 GPRESSURE: 2964000 64.2177 13.0309 8.18607 15.5923 143.735 159.974 -96.0872 91.9877 156.69 PRESSAVG: 2964000 19.2462 -27.0302 -1.76329 -27.0301 4.48275 17.7861 -1.76326 17.7861 -23.2946 GPRESSAVG: 2964000 18.819 -27.284 -2.09521 -26.976 4.77484 17.9651 -1.57103 17.6457 -23.1575 TIMING: 2964000 CPU: 7730.55, 0.00256852/step Wall: 7730.55, 0.00256852/step, 5.02002 hours remaining, 210.234375 MB of memory in use. ENERGY: 2964000 572.1258 1773.6571 1735.2049 97.5807 -212104.4731 18198.5243 0.0000 0.0000 34303.6808 -155423.6995 297.4993 -189727.3803 -155329.2698 299.1544 86.1512 121.5475 560517.3865 0.1448 0.1455 LDB: ============= START OF LOAD BALANCING ============== 7734.58 LDB: ============== END OF LOAD BALANCING =============== 7734.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7734.59 LDB: ============= START OF LOAD BALANCING ============== 7734.84 LDB: Largest compute 5795 load 0.024937 is 20.9% of average load 0.119043 LDB: Average compute 0.001341 is 1.1% of average load 0.119043 LDB: TIME 7734.85 LOAD: AVG 0.119043 MAX 0.16624 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.801 MB LDB: TIME 7734.85 LOAD: AVG 0.119043 MAX 0.16624 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213 MB LDB: TIME 7734.85 LOAD: AVG 0.119043 MAX 0.16624 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213 MB LDB: ============== END OF LOAD BALANCING =============== 7734.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7734.85 PRESSURE: 2965000 57.0416 -90.6705 -131.652 -90.6707 -92.1519 -26.1933 -131.652 -26.1948 23.8584 GPRESSURE: 2965000 53.1818 -152.221 -199.767 -67.9052 -10.2337 -10.2647 -132.238 -107.073 46.7539 PRESSAVG: 2965000 -44.1534 8.48981 -15.2635 8.48982 37.0927 21.189 -15.2635 21.189 6.78729 GPRESSAVG: 2965000 -43.9179 8.88626 -15.339 7.88416 36.9944 21.2751 -15.2547 21.3085 6.55586 TIMING: 2965000 CPU: 7733.13, 0.00258367/step Wall: 7733.13, 0.00258367/step, 5.04892 hours remaining, 212.285156 MB of memory in use. ENERGY: 2965000 582.6529 1738.2099 1737.4133 111.3232 -212112.0510 18101.0807 0.0000 0.0000 34558.4173 -155282.9536 299.7085 -189841.3709 -155187.3348 299.1329 -3.7507 29.9007 560394.8546 -0.0911 -0.1226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2965000 WRITING COORDINATES TO DCD FILE MD.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 312.953 55.2937 -30.5344 55.2939 134.075 113.005 -30.535 113.005 -117.495 GPRESSURE: 2966000 389.593 105.235 -68.0401 52.9854 170.588 94.0077 -15.6672 70.044 -127.308 PRESSAVG: 2966000 8.48375 -25.3841 -13.298 -25.3841 -1.93654 -5.29253 -13.298 -5.29256 -0.731314 GPRESSAVG: 2966000 8.50655 -25.4132 -13.2924 -24.9643 -2.11296 -5.44004 -12.9476 -5.14384 -0.582264 TIMING: 2966000 CPU: 7735.79, 0.0026593/step Wall: 7735.79, 0.0026593/step, 5.19598 hours remaining, 212.488281 MB of memory in use. ENERGY: 2966000 599.1016 1770.4156 1741.5160 103.0510 -212315.4943 18507.2841 0.0000 0.0000 34351.3818 -155242.7441 297.9130 -189594.1259 -155152.9384 299.5882 109.8444 144.2909 561696.5978 1.9386 1.9371 PRESSURE: 2967000 -30.4533 22.9649 -19.0441 22.9655 -237.265 175.324 -19.0445 175.325 -24.6917 GPRESSURE: 2967000 12.1065 17.8931 36.4767 68.3318 -184.643 141.364 -24.7242 199.303 -17.3079 PRESSAVG: 2967000 -16.9537 14.0355 25.7015 14.0355 24.9908 9.05448 25.7014 9.05452 -7.04132 GPRESSAVG: 2967000 -17.0203 14.2829 25.3299 13.8357 25.4296 9.21534 26.1011 8.8673 -7.3663 TIMING: 2967000 CPU: 7738.36, 0.00257152/step Wall: 7738.36, 0.00257152/step, 5.02374 hours remaining, 212.488281 MB of memory in use. ENERGY: 2967000 584.5537 1758.9931 1773.9214 92.2641 -211863.1504 18112.3838 0.0000 0.0000 34468.3935 -155072.6408 298.9278 -189541.0343 -154981.5295 299.7790 -97.4700 -63.2816 564136.3939 0.3319 0.3477 PRESSURE: 2968000 154.855 -180.04 -3.05742 -180.04 22.8544 11.2666 -3.05633 11.2658 200.13 GPRESSURE: 2968000 128.404 -188.152 -58.9018 -158.308 92.1791 1.51762 0.725433 -30.9546 261.266 PRESSAVG: 2968000 -10.1987 7.11365 11.3405 7.11365 10.0488 -17.8628 11.3405 -17.8629 3.46375 GPRESSAVG: 2968000 -10.1848 7.17288 11.7807 6.75816 9.80319 -17.8765 11.2095 -18.2696 3.87076 TIMING: 2968000 CPU: 7740.93, 0.00256409/step Wall: 7740.93, 0.00256409/step, 5.00852 hours remaining, 212.488281 MB of memory in use. ENERGY: 2968000 592.2256 1772.7097 1723.0066 107.1476 -212500.3710 18470.0798 0.0000 0.0000 34430.3536 -155404.8480 298.5979 -189835.2016 -155311.3833 300.0429 125.9465 160.6163 561063.0211 1.1046 1.1631 LDB: ============= START OF LOAD BALANCING ============== 7744.96 LDB: ============== END OF LOAD BALANCING =============== 7744.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7744.97 LDB: ============= START OF LOAD BALANCING ============== 7745.22 LDB: Largest compute 5795 load 0.023393 is 19.6% of average load 0.119136 LDB: Average compute 0.001342 is 1.1% of average load 0.119136 LDB: TIME 7745.23 LOAD: AVG 0.119136 MAX 0.16628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.285 MB LDB: TIME 7745.23 LOAD: AVG 0.119136 MAX 0.16628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.285 MB LDB: TIME 7745.23 LOAD: AVG 0.119136 MAX 0.16628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7745.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7745.23 PRESSURE: 2969000 -52.3564 -14.6423 175.81 -14.6414 -43.0323 -66.649 175.811 -66.6478 -43.6986 GPRESSURE: 2969000 -27.4274 -5.61499 83.711 67.5808 31.9641 -38.8752 197.276 -107.114 -40.5364 PRESSAVG: 2969000 19.1231 35.8772 22.7912 35.8772 -17.6277 15.8817 22.7912 15.8816 11.9185 GPRESSAVG: 2969000 19.1801 35.6732 22.6268 36.1487 -17.5421 15.8835 22.6679 16.1269 11.6654 TIMING: 2969000 CPU: 7743.51, 0.00258058/step Wall: 7743.51, 0.00258058/step, 5.04002 hours remaining, 212.015625 MB of memory in use. ENERGY: 2969000 592.7806 1798.0967 1715.7966 95.1616 -211918.7928 18110.3481 0.0000 0.0000 34301.0773 -155305.5318 297.4767 -189606.6092 -155213.2006 298.4708 -46.3624 -11.9999 561270.4974 4.4713 4.4345 PRESSURE: 2970000 -284.035 96.6798 -88.2959 96.6806 -49.7043 122.485 -88.2968 122.486 -92.3241 GPRESSURE: 2970000 -267.07 60.3913 -105.62 131.22 18.5366 81.2782 -7.66097 134.073 -81.8865 PRESSAVG: 2970000 7.97855 6.74724 -13.8659 6.7472 9.51498 27.9627 -13.8658 27.9627 -2.95327 GPRESSAVG: 2970000 8.00154 6.79137 -13.7348 6.32924 9.52655 27.6703 -14.0556 28.0277 -3.04905 TIMING: 2970000 CPU: 7746.08, 0.00257045/step Wall: 7746.08, 0.00257045/step, 5.01951 hours remaining, 212.085938 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: 2970000 601.5802 1727.2072 1718.2311 100.2587 -211904.9252 18001.8892 0.0000 0.0000 34591.4050 -155164.3538 299.9946 -189755.7588 -155060.0285 299.6293 -142.0210 -110.1399 562860.3583 4.8468 4.8263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2970000 WRITING COORDINATES TO DCD FILE MD.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 -11.5816 123.467 -81.8802 123.467 -181.842 93.1792 -81.88 93.1785 -30.9769 GPRESSURE: 2971000 -2.30319 39.633 -83.0568 140.419 -124.035 59.6185 -113.417 35.0172 -1.3259 PRESSAVG: 2971000 14.116 -13.8796 -11.4078 -13.8796 -9.98702 -18.1891 -11.4078 -18.1891 3.04263 GPRESSAVG: 2971000 14.2093 -13.7628 -10.8132 -13.7448 -10.0977 -17.7021 -11.1233 -18.1166 2.95761 TIMING: 2971000 CPU: 7748.67, 0.00258967/step Wall: 7748.67, 0.00258967/step, 5.05633 hours remaining, 212.085938 MB of memory in use. ENERGY: 2971000 613.9135 1782.4748 1711.1098 91.1131 -212128.3421 18178.4947 0.0000 0.0000 34449.1083 -155302.1279 298.7605 -189751.2362 -155206.1552 299.5283 -74.8002 -42.5546 561476.1959 2.3905 2.3564 PRESSURE: 2972000 361.942 8.93724 212.143 8.93723 39.9805 25.0049 212.143 25.0042 119.534 GPRESSURE: 2972000 427.175 -19.5647 149.551 102.043 94.0989 -22.3394 236.991 132.479 96.1014 PRESSAVG: 2972000 68.4511 -1.38473 4.03709 -1.38472 -47.4733 9.31662 4.03714 9.31664 -26.5022 GPRESSAVG: 2972000 68.5935 -1.86361 3.48108 -0.970754 -47.2375 8.71174 4.41837 9.2991 -26.5736 TIMING: 2972000 CPU: 7751.23, 0.00256533/step Wall: 7751.23, 0.00256533/step, 5.0081 hours remaining, 212.085938 MB of memory in use. ENERGY: 2972000 607.4114 1757.2064 1749.8217 106.4691 -212325.2242 18591.5487 0.0000 0.0000 34592.2261 -154920.5409 300.0017 -189512.7670 -154822.7839 299.5044 173.8189 205.7916 561959.7311 -1.8415 -1.7392 LDB: ============= START OF LOAD BALANCING ============== 7755.27 LDB: ============== END OF LOAD BALANCING =============== 7755.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7755.27 LDB: ============= START OF LOAD BALANCING ============== 7755.53 LDB: Largest compute 5795 load 0.023704 is 19.9% of average load 0.119147 LDB: Average compute 0.001347 is 1.1% of average load 0.119147 LDB: TIME 7755.53 LOAD: AVG 0.119147 MAX 0.165755 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.832 MB LDB: TIME 7755.53 LOAD: AVG 0.119147 MAX 0.165755 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: TIME 7755.53 LOAD: AVG 0.119147 MAX 0.165755 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7755.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7755.54 PRESSURE: 2973000 -12.9372 -37.6532 -30.0886 -37.6533 71.2356 -23.7673 -30.0884 -23.7678 105.984 GPRESSURE: 2973000 1.21941 3.89336 -75.352 -29.0335 155.319 -53.4991 -53.5056 44.3935 103.579 PRESSAVG: 2973000 39.1497 11.1795 14.0243 11.1795 -6.24013 0.306574 14.0242 0.306593 -41.8357 GPRESSAVG: 2973000 38.8795 11.3028 14.1667 10.6151 -6.26179 0.646815 13.5824 0.122754 -41.7796 TIMING: 2973000 CPU: 7753.81, 0.00257819/step Wall: 7753.81, 0.00257819/step, 5.03248 hours remaining, 210.402344 MB of memory in use. ENERGY: 2973000 616.4929 1840.0232 1766.1293 120.3529 -212814.6278 18611.7206 0.0000 0.0000 34698.2474 -155161.6615 300.9212 -189859.9089 -155072.7924 299.7955 54.7609 86.7055 562394.9289 -2.9754 -3.0540 PRESSURE: 2974000 -320.619 -28.63 -118.751 -28.6298 -11.3639 -23.0667 -118.75 -23.0676 7.69018 GPRESSURE: 2974000 -268.893 -54.9862 -61.2682 2.55816 21.3186 -26.4778 -90.3699 2.67137 24.2354 PRESSAVG: 2974000 -16.5834 6.28588 0.747957 6.2859 -17.7587 -25.5605 0.747963 -25.5604 29.7039 GPRESSAVG: 2974000 -16.6232 6.06947 0.79761 6.41763 -17.8208 -26.0097 0.953318 -25.6291 29.897 TIMING: 2974000 CPU: 7756.38, 0.00256568/step Wall: 7756.38, 0.00256568/step, 5.00735 hours remaining, 210.402344 MB of memory in use. ENERGY: 2974000 573.5704 1768.8306 1726.2124 97.2972 -212404.2774 18168.8908 0.0000 0.0000 34431.2311 -155638.2448 298.6055 -190069.4760 -155541.9603 299.3599 -108.0977 -74.4462 562281.7542 -1.5461 -1.5157 PRESSURE: 2975000 -75.1122 108.5 -56.7353 108.501 195.502 27.266 -56.7358 27.2663 -156.606 GPRESSURE: 2975000 -64.5762 42.4489 -22.2601 149.815 237.201 125.301 -97.2034 -88.8919 -119.344 PRESSAVG: 2975000 1.20549 20.0844 -1.11078 20.0844 -21.6658 -8.93347 -1.11074 -8.93343 9.44129 GPRESSAVG: 2975000 1.02294 20.566 -1.2454 19.7544 -21.3851 -8.75794 -1.10759 -8.93119 9.19102 TIMING: 2975000 CPU: 7758.95, 0.00257287/step Wall: 7758.95, 0.00257287/step, 5.02067 hours remaining, 210.402344 MB of memory in use. ENERGY: 2975000 599.6197 1741.1830 1758.1365 107.9319 -212429.3258 18134.0968 0.0000 0.0000 34543.6682 -155544.6896 299.5806 -190088.3578 -155448.5253 298.4098 -12.0720 17.7603 561661.9699 -3.6730 -3.7237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2975000 WRITING COORDINATES TO DCD FILE MD.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 100.108 8.97428 43.6866 8.97373 -30.5816 266.579 43.6873 266.576 -104.548 GPRESSURE: 2976000 103.572 -11.7021 8.01547 -43.9756 14.6803 283.71 45.6417 157.48 -54.8134 PRESSAVG: 2976000 11.8235 -23.7754 -46.2751 -23.7754 14.4762 2.0684 -46.2751 2.06841 -40.4378 GPRESSAVG: 2976000 12.0711 -23.9041 -46.2279 -23.8738 14.2853 2.38365 -45.9644 2.06975 -40.4584 TIMING: 2976000 CPU: 7761.55, 0.00259841/step Wall: 7761.55, 0.00259841/step, 5.0698 hours remaining, 210.402344 MB of memory in use. ENERGY: 2976000 597.9502 1778.8304 1731.7485 103.7312 -212047.4859 18233.2227 0.0000 0.0000 34529.4580 -155072.5448 299.4574 -189602.0028 -154976.2356 299.1602 -11.6739 21.1465 562039.7089 -4.7127 -4.7007 LDB: ============= START OF LOAD BALANCING ============== 7765.58 LDB: ============== END OF LOAD BALANCING =============== 7765.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7765.58 LDB: ============= START OF LOAD BALANCING ============== 7765.84 LDB: Largest compute 5797 load 0.021779 is 18.3% of average load 0.119023 LDB: Average compute 0.001338 is 1.1% of average load 0.119023 LDB: TIME 7765.85 LOAD: AVG 0.119023 MAX 0.167426 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.344 MB LDB: TIME 7765.85 LOAD: AVG 0.119023 MAX 0.167426 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.344 MB LDB: TIME 7765.85 LOAD: AVG 0.119023 MAX 0.167426 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.344 MB LDB: ============== END OF LOAD BALANCING =============== 7765.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7765.85 PRESSURE: 2977000 18.8063 39.6998 -9.72042 39.6989 365.017 -24.1587 -9.71949 -24.1584 -27.3772 GPRESSURE: 2977000 23.3448 39.1204 45.7836 37.7419 399.714 -88.0568 -126.804 94.2897 18.4185 PRESSAVG: 2977000 23.2475 4.11959 6.90722 4.11961 33.5926 2.69787 6.90723 2.69791 -48.1035 GPRESSAVG: 2977000 23.4076 4.01432 6.68435 4.04862 33.5108 2.53375 6.97276 2.76895 -48.2456 TIMING: 2977000 CPU: 7764.13, 0.00258349/step Wall: 7764.13, 0.00258349/step, 5.03995 hours remaining, 210.343750 MB of memory in use. ENERGY: 2977000 614.3854 1829.9014 1750.1358 100.2609 -213014.6711 18557.8307 0.0000 0.0000 34728.4231 -155433.7338 301.1829 -190162.1569 -155342.2434 299.2986 118.8155 147.1590 560715.4100 2.9122 2.8909 PRESSURE: 2978000 104.648 113.109 30.812 113.11 71.1876 61.1608 30.8127 61.1599 96.4486 GPRESSURE: 2978000 118.817 28.3049 13.796 93.3728 95.4785 118.628 111.637 13.0777 156.008 PRESSAVG: 2978000 26.4198 6.89884 -33.1183 6.89884 7.33429 -9.90262 -33.1184 -9.90265 -37.9278 GPRESSAVG: 2978000 26.4226 6.93992 -32.4745 7.36717 7.17115 -10.1357 -33.6192 -9.99133 -37.9496 TIMING: 2978000 CPU: 7766.7, 0.00257314/step Wall: 7766.7, 0.00257314/step, 5.01906 hours remaining, 210.542969 MB of memory in use. ENERGY: 2978000 567.6892 1772.8165 1736.3536 102.7719 -212801.3865 18617.1464 0.0000 0.0000 34659.8632 -155344.7458 300.5883 -190004.6090 -155250.5071 299.9710 90.7613 123.4346 562066.8656 -1.3912 -1.4519 PRESSURE: 2979000 -234.627 -4.11807 -65.8548 -4.11844 -2.61121 -88.9924 -65.8543 -88.9929 -114.798 GPRESSURE: 2979000 -128.088 78.2935 -41.6346 -81.0987 -38.3969 24.6189 -79.7046 -121.069 -94.0919 PRESSAVG: 2979000 -20.8569 -1.48336 -34.6212 -1.48338 17.8689 -5.44197 -34.6212 -5.44196 -3.27026 GPRESSAVG: 2979000 -20.945 -1.24944 -35.4692 -1.76137 18.079 -5.39148 -34.4539 -5.54301 -3.35981 TIMING: 2979000 CPU: 7769.27, 0.00256835/step Wall: 7769.27, 0.00256835/step, 5.00899 hours remaining, 210.542969 MB of memory in use. ENERGY: 2979000 581.8252 1806.6358 1708.3235 89.5834 -212183.7737 17924.4456 0.0000 0.0000 34528.4456 -155544.5145 299.4486 -190072.9601 -155450.7060 298.5175 -117.3453 -86.8589 561336.4635 -2.0861 -2.0753 PRESSURE: 2980000 24.5475 -8.02554 -108.407 -8.02615 -91.8694 131.408 -108.407 131.407 -76.2422 GPRESSURE: 2980000 50.4512 40.787 -151.411 -76.7153 6.27277 121.796 -72.4605 169.787 -98.9849 PRESSAVG: 2980000 10.2584 22.9348 -33.2906 22.9349 -17.5175 -22.5084 -33.2906 -22.5084 12.2044 GPRESSAVG: 2980000 10.2089 22.8528 -33.0223 22.8738 -17.3849 -21.8809 -32.9614 -22.7105 12.2268 TIMING: 2980000 CPU: 7771.84, 0.0025656/step Wall: 7771.84, 0.0025656/step, 5.00291 hours remaining, 210.542969 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: 2980000 595.6230 1748.4957 1758.0301 111.2460 -212300.8710 18215.7635 0.0000 0.0000 34351.0922 -155520.6205 297.9105 -189871.7127 -155424.8495 299.4492 -47.8547 -14.0870 561834.4168 1.6484 1.6836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2980000 WRITING COORDINATES TO DCD FILE MD.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 ============== 7776.02 LDB: ============== END OF LOAD BALANCING =============== 7776.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7776.02 LDB: ============= START OF LOAD BALANCING ============== 7776.27 LDB: Largest compute 5795 load 0.022499 is 18.9% of average load 0.119088 LDB: Average compute 0.001347 is 1.1% of average load 0.119088 LDB: TIME 7776.28 LOAD: AVG 0.119088 MAX 0.166035 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.629 MB LDB: TIME 7776.28 LOAD: AVG 0.119088 MAX 0.166035 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.703 MB LDB: TIME 7776.28 LOAD: AVG 0.119088 MAX 0.166035 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.703 MB LDB: ============== END OF LOAD BALANCING =============== 7776.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7776.29 PRESSURE: 2981000 -289.309 28.0176 56.4087 28.0187 153.248 -21.2019 56.4082 -21.2023 242.588 GPRESSURE: 2981000 -177.692 0.375913 13.6107 108.595 152.793 11.135 18.668 -0.808965 242.854 PRESSAVG: 2981000 -45.1425 -24.7001 -9.04829 -24.7001 -5.72594 10.3762 -9.04829 10.3762 38.933 GPRESSAVG: 2981000 -44.9571 -24.7652 -9.16648 -24.9914 -5.96541 9.89669 -9.0557 10.6511 38.8995 TIMING: 2981000 CPU: 7774.56, 0.00272172/step Wall: 7774.56, 0.00272172/step, 5.3066 hours remaining, 211.578125 MB of memory in use. ENERGY: 2981000 573.7190 1742.9794 1731.1250 96.5098 -212190.6425 18249.8297 0.0000 0.0000 34413.6629 -155382.8166 298.4531 -189796.4795 -155283.3000 298.2412 35.5090 72.6519 561954.5426 -3.9785 -4.0077 PRESSURE: 2982000 22.7062 -88.6273 194.818 -88.6285 -245.244 4.55668 194.818 4.55701 -65.606 GPRESSURE: 2982000 121.235 -110.828 190.42 -23.4402 -247.838 -41.1273 218.738 17.7879 -58.3823 PRESSAVG: 2982000 -8.44209 19.7156 -23.7903 19.7156 34.6876 -10.3174 -23.7903 -10.3174 -22.7152 GPRESSAVG: 2982000 -8.58692 19.6345 -23.2863 19.8973 34.5754 -10.7451 -24.09 -9.98359 -22.6396 TIMING: 2982000 CPU: 7777.12, 0.00256294/step Wall: 7777.12, 0.00256294/step, 4.99631 hours remaining, 211.578125 MB of memory in use. ENERGY: 2982000 586.1518 1813.0275 1729.5160 101.8871 -212303.6870 18160.3719 0.0000 0.0000 34372.2834 -155540.4492 298.0943 -189912.7327 -155451.7522 298.9145 -96.0481 -61.6619 561775.8330 1.1768 1.1163 PRESSURE: 2983000 -87.1639 -22.9823 45.178 -22.9817 170.613 -156.251 45.1787 -156.25 -237.458 GPRESSURE: 2983000 -40.4186 -23.3487 8.05191 -8.91813 206.583 -149.81 0.00441974 -102.39 -229.836 PRESSAVG: 2983000 -10.412 -8.92055 7.48585 -8.9206 0.141037 -17.2371 7.48587 -17.2372 22.9624 GPRESSAVG: 2983000 -10.5155 -8.93808 7.79113 -8.65447 0.423459 -16.8155 7.61864 -17.7653 22.8029 TIMING: 2983000 CPU: 7779.68, 0.0025626/step Wall: 7779.68, 0.0025626/step, 4.99494 hours remaining, 211.578125 MB of memory in use. ENERGY: 2983000 578.5254 1765.2496 1742.4745 107.7868 -212051.5679 18260.3110 0.0000 0.0000 34563.7890 -155033.4316 299.7551 -189597.2206 -154944.9457 299.7796 -51.3364 -21.2239 562738.4760 4.2305 4.2369 PRESSURE: 2984000 -142.247 -106.297 50.92 -106.296 -55.6207 -1.10784 50.9197 -1.10893 -146.267 GPRESSURE: 2984000 -119.051 -235.893 2.40116 -48.1547 12.7412 -26.9044 95.9812 18.1556 -142.071 PRESSAVG: 2984000 2.94196 8.1577 4.69971 8.15774 -8.03313 19.3558 4.69966 19.3558 8.2925 GPRESSAVG: 2984000 2.97818 7.76251 4.291 8.26768 -8.19433 18.9995 4.70706 19.7952 8.28722 TIMING: 2984000 CPU: 7782.26, 0.00257196/step Wall: 7782.26, 0.00257196/step, 5.01246 hours remaining, 211.578125 MB of memory in use. ENERGY: 2984000 595.6755 1768.2397 1729.2139 98.8838 -212372.3919 18214.2790 0.0000 0.0000 34397.0822 -155569.0179 298.3093 -189966.1001 -155475.2474 298.8833 -114.7113 -82.7936 562980.8665 1.0671 1.0237 LDB: ============= START OF LOAD BALANCING ============== 7786.29 LDB: ============== END OF LOAD BALANCING =============== 7786.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7786.29 LDB: ============= START OF LOAD BALANCING ============== 7786.55 LDB: Largest compute 5795 load 0.022209 is 18.7% of average load 0.119046 LDB: Average compute 0.001347 is 1.1% of average load 0.119046 LDB: TIME 7786.56 LOAD: AVG 0.119046 MAX 0.164999 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 7786.56 LOAD: AVG 0.119046 MAX 0.164999 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.754 MB LDB: TIME 7786.56 LOAD: AVG 0.119046 MAX 0.164999 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.754 MB LDB: ============== END OF LOAD BALANCING =============== 7786.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7786.56 PRESSURE: 2985000 -119.924 -37.8979 97.7725 -37.898 -198.331 -10.9879 97.7719 -10.9885 -94.682 GPRESSURE: 2985000 -101.436 -22.8923 120.183 -122.954 -153.311 3.14494 9.06724 49.5942 -63.4445 PRESSAVG: 2985000 -30.1664 -19.6002 -20.6452 -19.6002 0.87466 -3.05162 -20.6452 -3.05157 5.61698 GPRESSAVG: 2985000 -30.188 -19.5418 -20.8145 -19.6591 1.12162 -2.55065 -20.3871 -3.2254 5.40777 TIMING: 2985000 CPU: 7784.84, 0.00258364/step Wall: 7784.84, 0.00258364/step, 5.0345 hours remaining, 211.058594 MB of memory in use. ENERGY: 2985000 614.6973 1835.1781 1735.5211 110.1385 -212379.6671 18201.7809 0.0000 0.0000 34397.8824 -155484.4689 298.3163 -189882.3512 -155394.5960 298.9332 -137.6458 -106.0637 561409.7895 -7.8916 -7.8862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2985000 WRITING COORDINATES TO DCD FILE MD.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 219.732 129.781 101.522 129.781 44.0255 -73.1403 101.522 -73.1405 -54.7426 GPRESSURE: 2986000 299.924 38.0277 -0.937958 244.341 42.631 -10.3654 138.121 -84.2214 -36.4683 PRESSAVG: 2986000 12.2518 -17.1931 -11.3935 -17.1931 -33.1751 -6.04047 -11.3934 -6.04048 11.4662 GPRESSAVG: 2986000 12.1084 -16.9192 -11.7146 -17.2243 -33.2084 -6.1158 -11.5603 -6.19215 11.7571 TIMING: 2986000 CPU: 7787.93, 0.00308913/step Wall: 7787.93, 0.00308913/step, 6.01865 hours remaining, 211.261719 MB of memory in use. ENERGY: 2986000 598.9784 1776.3566 1720.6935 94.8912 -212572.4583 18486.6359 0.0000 0.0000 34321.2451 -155573.6575 297.6516 -189894.9026 -155474.6866 298.3088 69.6717 102.0288 559711.3893 -3.1524 -3.1143 PRESSURE: 2987000 94.4449 79.2629 108.66 79.2643 154.02 53.1108 108.66 53.1112 -114.948 GPRESSURE: 2987000 104.106 51.1575 74.422 13.5119 189.534 23.4412 147.618 18.5107 -63.5706 PRESSAVG: 2987000 29.3254 30.1057 -0.728202 30.1057 26.8152 -37.8213 -0.728242 -37.8213 -37.7404 GPRESSAVG: 2987000 29.3478 29.6577 0.0238926 30.3675 27.0884 -38.3314 -1.41332 -37.5525 -37.673 TIMING: 2987000 CPU: 7790.49, 0.00255858/step Wall: 7790.49, 0.00255858/step, 4.98425 hours remaining, 211.261719 MB of memory in use. ENERGY: 2987000 585.6850 1790.0029 1747.0268 102.9593 -212554.3005 18382.1845 0.0000 0.0000 34596.5287 -155349.9134 300.0390 -189946.4421 -155259.9237 298.3727 44.5058 76.6898 560704.7092 6.1334 6.2544 PRESSURE: 2988000 -195.945 110.358 -97.6211 110.36 -89.752 149.579 -97.6205 149.579 -70.3057 GPRESSURE: 2988000 -192.567 53.4243 -185.291 209.661 -28.2296 177.273 32.4905 23.0332 -35.677 PRESSAVG: 2988000 -13.9849 6.80542 9.87917 6.80541 -35.1679 -15.8783 9.87918 -15.8782 51.7271 GPRESSAVG: 2988000 -14.1622 7.60427 9.10636 6.50707 -35.5133 -15.2522 10.5891 -15.934 51.9717 TIMING: 2988000 CPU: 7793.05, 0.00256311/step Wall: 7793.05, 0.00256311/step, 4.99236 hours remaining, 211.261719 MB of memory in use. ENERGY: 2988000 594.1427 1801.6483 1741.6271 96.6975 -212406.3063 18202.8087 0.0000 0.0000 34434.5448 -155534.8372 298.6342 -189969.3821 -155439.2659 298.5802 -118.6676 -85.4913 561458.1149 0.8581 0.7654 LDB: ============= START OF LOAD BALANCING ============== 7797.09 LDB: ============== END OF LOAD BALANCING =============== 7797.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7797.09 LDB: ============= START OF LOAD BALANCING ============== 7797.35 LDB: Largest compute 5795 load 0.022365 is 18.8% of average load 0.119074 LDB: Average compute 0.001342 is 1.1% of average load 0.119074 LDB: TIME 7797.35 LOAD: AVG 0.119074 MAX 0.165084 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.895 MB LDB: TIME 7797.35 LOAD: AVG 0.119074 MAX 0.165084 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.895 MB LDB: TIME 7797.35 LOAD: AVG 0.119074 MAX 0.165084 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.895 MB LDB: ============== END OF LOAD BALANCING =============== 7797.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7797.36 PRESSURE: 2989000 -194.233 90.3819 -125.493 90.3812 -126.561 -116.818 -125.492 -116.819 215.976 GPRESSURE: 2989000 -202.124 14.0542 -111.906 179.454 -45.2923 -67.9613 -162.642 -170.337 241.315 PRESSAVG: 2989000 24.832 -22.4495 -12.4957 -22.4495 -24.9836 0.923773 -12.4957 0.923832 -3.25456 GPRESSAVG: 2989000 24.8142 -22.8329 -12.2571 -22.1119 -24.7124 0.433371 -13.1356 1.15753 -3.40252 TIMING: 2989000 CPU: 7795.63, 0.00258289/step Wall: 7795.63, 0.00258289/step, 5.03018 hours remaining, 210.746094 MB of memory in use. ENERGY: 2989000 613.5770 1777.0799 1748.0457 95.7035 -211952.8676 18094.1816 0.0000 0.0000 34650.8856 -154973.3945 300.5104 -189624.2801 -154872.9716 299.3830 -34.9392 -2.0336 563352.6684 -1.1354 -1.1002 WRITING COORDINATES TO DCD FILE MD.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: 2990000 102.605 31.9812 -10.3106 31.9818 67.622 14.023 -10.3103 14.0222 -1.02501 GPRESSURE: 2990000 143.627 30.0274 17.8783 -22.7823 44.1262 80.5337 -61.0686 15.344 76.4646 PRESSAVG: 2990000 35.1758 14.646 45.2109 14.646 -22.2233 -20.709 45.2109 -20.709 -31.5665 GPRESSAVG: 2990000 35.1686 15.0581 45.2171 14.8639 -22.2404 -20.3788 45.2938 -21.1382 -31.7494 TIMING: 2990000 CPU: 7798.22, 0.00258933/step Wall: 7798.22, 0.00258933/step, 5.04201 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: 2990000 583.5639 1801.2570 1731.8911 97.7351 -212299.5889 18349.1702 0.0000 0.0000 34605.6794 -155130.2921 300.1184 -189735.9715 -155037.2266 300.1660 56.4005 88.0724 562303.4351 -6.2047 -6.2737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2990000 PRESSURE: 2991000 -2.24971 45.77 -7.9046 45.7709 -135.315 -57.7804 -7.90384 -57.7805 -39.8297 GPRESSURE: 2991000 37.5755 81.2903 57.1176 -20.2513 -86.1703 -69.5258 19.9236 -57.0114 -23.0184 PRESSAVG: 2991000 -47.2269 -2.96887 -14.9421 -2.96888 45.4833 -1.13259 -14.9421 -1.13258 -3.92709 GPRESSAVG: 2991000 -46.9896 -3.09755 -14.5877 -3.63853 45.7235 -1.13214 -14.9643 -0.903139 -4.14819 TIMING: 2991000 CPU: 7800.8, 0.00257331/step Wall: 7800.8, 0.00257331/step, 5.01009 hours remaining, 211.078125 MB of memory in use. ENERGY: 2991000 588.9301 1741.9425 1759.0571 89.9198 -212480.4352 18261.1062 0.0000 0.0000 34487.0791 -155552.4004 299.0898 -190039.4794 -155453.8791 299.3387 -59.1314 -23.8711 560434.1991 -1.8902 -1.8048 PRESSURE: 2992000 -144.41 -180.954 10.0488 -180.955 -284.635 1.44376 10.0486 1.4443 -215.222 GPRESSURE: 2992000 -116.724 -101.089 -2.26988 -169.219 -229.401 57.1026 31.8474 -23.9609 -189.236 PRESSAVG: 2992000 29.357 -0.0264393 20.1876 -0.0264537 5.31048 30.0149 20.1876 30.015 -35.7572 GPRESSAVG: 2992000 29.4111 0.211845 19.3028 -0.0524676 5.28105 29.5761 20.4721 30.0117 -35.6612 TIMING: 2992000 CPU: 7803.36, 0.00256677/step Wall: 7803.36, 0.00256677/step, 4.99665 hours remaining, 211.078125 MB of memory in use. ENERGY: 2992000 613.4947 1818.1816 1741.9189 107.0030 -212572.6384 18082.0331 0.0000 0.0000 34529.6664 -155680.3407 299.4592 -190210.0071 -155586.2827 298.9459 -214.7557 -178.4535 560879.5416 -0.3632 -0.3230 LDB: ============= START OF LOAD BALANCING ============== 7807.4 LDB: ============== END OF LOAD BALANCING =============== 7807.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7807.4 LDB: ============= START OF LOAD BALANCING ============== 7807.66 LDB: Largest compute 5795 load 0.022132 is 18.6% of average load 0.119009 LDB: Average compute 0.001339 is 1.1% of average load 0.119009 LDB: TIME 7807.66 LOAD: AVG 0.119009 MAX 0.163312 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.898 MB LDB: TIME 7807.66 LOAD: AVG 0.119009 MAX 0.163312 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: TIME 7807.66 LOAD: AVG 0.119009 MAX 0.163312 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7807.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7807.67 PRESSURE: 2993000 91.7563 77.3052 5.20688 77.3053 -45.4419 -31.1813 5.20593 -31.1816 -176.083 GPRESSURE: 2993000 161.14 138.869 -7.03884 70.7879 -48.2575 -53.966 63.4909 87.0866 -158.744 PRESSAVG: 2993000 26.0461 2.59687 -23.0161 2.59688 -5.26752 -30.6872 -23.0161 -30.6872 -3.61948 GPRESSAVG: 2993000 26.1737 2.56469 -22.8278 3.06951 -5.54302 -30.2876 -23.0166 -30.9506 -3.44412 TIMING: 2993000 CPU: 7805.95, 0.00258209/step Wall: 7805.95, 0.00258209/step, 5.02576 hours remaining, 211.515625 MB of memory in use. ENERGY: 2993000 592.3508 1793.3452 1794.4618 111.7698 -212330.8025 18243.7211 0.0000 0.0000 34299.9117 -155495.2420 297.4666 -189795.1538 -155395.0365 298.8451 -43.2561 -15.2870 563307.2248 5.7197 5.7289 PRESSURE: 2994000 36.1436 158.032 -28.5911 158.032 -198.698 -83.7813 -28.5919 -83.7811 106.185 GPRESSURE: 2994000 110.423 149.19 -71.1608 187.86 -222.972 -105.835 -49.0547 -138.65 134.258 PRESSAVG: 2994000 -4.47179 12.6695 -25.7865 12.6695 -33.5353 -46.21 -25.7864 -46.21 33.419 GPRESSAVG: 2994000 -4.48788 12.9311 -25.8024 12.2732 -33.3918 -46.3232 -25.6452 -46.423 33.3668 TIMING: 2994000 CPU: 7808.51, 0.00256486/step Wall: 7808.51, 0.00256486/step, 4.9915 hours remaining, 211.515625 MB of memory in use. ENERGY: 2994000 592.1943 1782.4581 1732.1043 100.2176 -212421.7931 18210.4683 0.0000 0.0000 34283.5018 -155720.8488 297.3243 -190004.3506 -155632.1849 298.1560 -18.7899 7.2364 561669.7319 -1.5293 -1.5043 WRITING COORDINATES TO DCD FILE MD.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: 2995000 -26.5146 -78.7062 12.2924 -78.7064 -20.1895 124.771 12.2916 124.773 57.2796 GPRESSURE: 2995000 -2.05632 -75.697 -16.1856 -82.1483 25.2929 121.832 5.50774 90.1005 84.7097 PRESSAVG: 2995000 25.3092 -0.0462776 18.5487 -0.0462663 -34.6721 -5.23429 18.5487 -5.23429 8.03044 GPRESSAVG: 2995000 25.2345 -0.466119 18.8377 -0.0372445 -34.6292 -5.04283 18.1867 -5.11847 8.23234 TIMING: 2995000 CPU: 7811.15, 0.00263739/step Wall: 7811.15, 0.00263739/step, 5.13193 hours remaining, 211.515625 MB of memory in use. ENERGY: 2995000 599.5900 1788.7051 1735.9221 93.5692 -212577.9532 18403.0776 0.0000 0.0000 34389.2139 -155567.8753 298.2411 -189957.0892 -155475.6608 298.7395 3.5251 35.9821 562173.4537 -0.4441 -0.3875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2995000 PRESSURE: 2996000 70.0477 -49.5182 102.026 -49.5183 -324.947 -139.051 102.024 -139.051 -16.962 GPRESSURE: 2996000 72.085 -30.4941 154.609 -51.1285 -261.326 -123.601 15.176 -95.489 6.73162 PRESSAVG: 2996000 19.873 -1.22985 22.4446 -1.22985 -1.17131 -6.51503 22.4446 -6.51511 -5.14926 GPRESSAVG: 2996000 19.8515 -1.686 22.021 -1.22498 -0.956613 -6.85015 22.3779 -6.43106 -5.21167 TIMING: 2996000 CPU: 7813.72, 0.00257165/step Wall: 7813.72, 0.00257165/step, 5.00329 hours remaining, 211.515625 MB of memory in use. ENERGY: 2996000 610.3957 1814.4356 1749.8454 106.2687 -212234.5249 18084.2847 0.0000 0.0000 34561.3699 -155307.9248 299.7341 -189869.2947 -155211.5218 298.7622 -90.6205 -60.8365 562517.8984 4.5175 4.5611 LDB: ============= START OF LOAD BALANCING ============== 7817.76 LDB: ============== END OF LOAD BALANCING =============== 7817.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7817.76 LDB: ============= START OF LOAD BALANCING ============== 7818.02 LDB: Largest compute 5795 load 0.024025 is 20.2% of average load 0.119064 LDB: Average compute 0.001342 is 1.1% of average load 0.119064 LDB: TIME 7818.02 LOAD: AVG 0.119064 MAX 0.166608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.828 MB LDB: TIME 7818.02 LOAD: AVG 0.119064 MAX 0.166608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 7818.02 LOAD: AVG 0.119064 MAX 0.166608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7818.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7818.03 PRESSURE: 2997000 -150.092 -64.5545 -14.8464 -64.5554 -136.683 -43.1218 -14.8466 -43.1207 -18.7981 GPRESSURE: 2997000 -148.001 53.6901 -16.2735 -128.454 -53.5996 -56.4441 -40.8654 1.56474 -13.16 PRESSAVG: 2997000 -11.4968 -22.2592 13.335 -22.2592 32.3739 0.965366 13.335 0.965317 -13.5997 GPRESSAVG: 2997000 -11.4172 -21.506 13.5417 -22.5659 32.4638 1.38547 13.2061 0.849278 -13.6353 TIMING: 2997000 CPU: 7816.3, 0.00257925/step Wall: 7816.3, 0.00257925/step, 5.01736 hours remaining, 211.320312 MB of memory in use. ENERGY: 2997000 585.9816 1775.8479 1747.1319 92.9711 -212421.5695 18329.4420 0.0000 0.0000 34398.1780 -155492.0170 298.3188 -189890.1950 -155389.6788 298.8794 -101.8578 -71.5870 560942.4672 2.4258 2.4705 PRESSURE: 2998000 60.412 -108.149 -212.139 -108.15 -97.9408 -87.7488 -212.138 -87.7477 -89.2655 GPRESSURE: 2998000 127.33 -54.7436 -187.312 -134.505 -93.6677 -122.257 -304.163 -42.914 -58.1509 PRESSAVG: 2998000 -6.93844 -2.21164 -15.2546 -2.21163 7.93229 -5.86006 -15.2546 -5.86006 -0.0256033 GPRESSAVG: 2998000 -7.01201 -3.26292 -15.6239 -1.27009 8.11904 -6.00739 -14.9429 -5.76555 0.0944236 TIMING: 2998000 CPU: 7818.86, 0.002564/step Wall: 7818.86, 0.002564/step, 4.98698 hours remaining, 211.320312 MB of memory in use. ENERGY: 2998000 610.6168 1802.4457 1723.3025 94.8541 -212889.7704 18415.6381 0.0000 0.0000 34276.0728 -155966.8405 297.2599 -190242.9133 -155872.9968 298.0392 -42.2648 -8.1630 561960.6531 0.3227 0.4005 PRESSURE: 2999000 40.8025 126.986 153.49 126.988 -107.006 -164.015 153.491 -164.014 -63.1255 GPRESSURE: 2999000 74.2445 186.474 189.655 118.973 -77.5226 -149.077 136.165 -167.278 -34.1082 PRESSAVG: 2999000 3.29699 -30.2315 -9.06632 -30.2315 7.61543 4.71115 -9.06635 4.71118 -3.70942 GPRESSAVG: 2999000 3.48628 -30.2151 -8.33464 -30.9207 7.09975 4.88057 -9.01828 4.84839 -3.49271 TIMING: 2999000 CPU: 7821.43, 0.00257071/step Wall: 7821.43, 0.00257071/step, 4.99932 hours remaining, 211.320312 MB of memory in use. ENERGY: 2999000 632.1556 1752.4515 1745.7635 98.1405 -212600.6360 18247.9068 0.0000 0.0000 34395.6301 -155728.5880 298.2967 -190124.2182 -155637.5136 298.0597 -43.1095 -12.4621 561293.7758 2.4010 2.3644 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3000000 WRITING COORDINATES TO RESTART FILE AT STEP 3000000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3000000 126.988 66.4128 55.5493 66.412 -94.982 -45.479 55.5497 -45.4796 121.453 GPRESSURE: 3000000 197.993 96.0628 56.2872 153.382 -94.8669 -111.449 86.7001 -70.0989 141.148 PRESSAVG: 3000000 4.21428 -10.7104 14.3319 -10.7104 -15.7656 -3.74976 14.3319 -3.74977 26.7593 GPRESSAVG: 3000000 4.23011 -10.5742 13.9628 -10.9656 -15.964 -4.10518 14.5284 -3.7894 26.6323 TIMING: 3000000 CPU: 7826.76, 0.00532381/step Wall: 7826.76, 0.00532381/step, 10.3519 hours remaining, 211.449219 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: 3000000 603.2519 1794.8734 1733.2812 107.9892 -212540.6537 18558.4447 0.0000 0.0000 34176.6019 -155566.2114 296.3972 -189742.8133 -155486.9611 298.2111 51.1532 81.4248 562723.4038 5.0693 4.9661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000000 WRITING VELOCITIES TO RESTART FILE AT STEP 3000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7831.23 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7831.23 LDB: =============== DONE WITH MIGRATION ================ 7831.24 LDB: ============= START OF LOAD BALANCING ============== 7831.49 LDB: Largest compute 5795 load 0.025087 is 21.1% of average load 0.119122 LDB: Average compute 0.001340 is 1.1% of average load 0.119122 LDB: TIME 7831.5 LOAD: AVG 0.119122 MAX 0.163813 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.285 MB LDB: TIME 7831.5 LOAD: AVG 0.119122 MAX 0.163813 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: TIME 7831.5 LOAD: AVG 0.119122 MAX 0.163813 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7831.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7831.5 PRESSURE: 3001000 9.73256 -201.21 -366.771 -201.21 3.87076 -15.8512 -366.772 -15.8515 -37.1392 GPRESSURE: 3001000 41.2197 -116.23 -279.307 -155.384 30.7385 -48.0265 -436.574 20.7444 -16.9339 PRESSAVG: 3001000 23.8731 -20.7728 -7.81444 -20.7727 -21.2306 0.699858 -7.81446 0.699866 -2.00017 GPRESSAVG: 3001000 23.5317 -20.9177 -7.34043 -20.2357 -20.9283 1.09071 -7.81249 0.554503 -1.82906 TIMING: 3001000 CPU: 7829.77, 0.00301571/step Wall: 7829.77, 0.00301571/step, 5.86304 hours remaining, 212.285156 MB of memory in use. ENERGY: 3001000 594.7124 1805.2895 1745.3782 107.7365 -212211.8317 18012.4305 0.0000 0.0000 34583.8709 -155362.4138 299.9293 -189946.2847 -155270.4710 298.4311 -7.8453 18.3414 562915.9828 0.2141 0.2581 PRESSURE: 3002000 112.286 142.485 7.80898 142.484 285.469 -72.6227 7.80757 -72.6235 12.2773 GPRESSURE: 3002000 105.064 76.9533 51.8509 116.258 329.219 -35.5663 -10.1926 -95.5898 74.4573 PRESSAVG: 3002000 2.2167 15.6881 6.93611 15.6882 3.94265 -14.1822 6.93611 -14.1822 -5.71657 GPRESSAVG: 3002000 2.35696 15.787 6.86402 15.6688 3.92209 -14.8774 7.46117 -14.1737 -5.82314 TIMING: 3002000 CPU: 7832.34, 0.00256209/step Wall: 7832.34, 0.00256209/step, 4.98043 hours remaining, 212.285156 MB of memory in use. ENERGY: 3002000 631.7340 1834.4762 1742.4017 105.5087 -212333.3186 18650.2096 0.0000 0.0000 34426.8813 -154942.1069 298.5678 -189368.9882 -154863.2844 299.6434 136.6773 169.5801 563364.7336 0.1476 0.1520 PRESSURE: 3003000 -76.3071 14.6993 -156.671 14.6992 7.90217 92.4658 -156.669 92.4661 -190.061 GPRESSURE: 3003000 -30.8322 54.2401 -116.625 -48.2189 10.8084 200.827 -124.803 21.0563 -154.866 PRESSAVG: 3003000 -20.7218 -28.6818 -13.0847 -28.6817 14.676 -12.8282 -13.0846 -12.8282 -7.65036 GPRESSAVG: 3003000 -20.6668 -28.5025 -13.3675 -28.6197 14.7783 -12.4304 -13.2806 -12.6746 -7.73313 TIMING: 3003000 CPU: 7834.89, 0.00255629/step Wall: 7834.89, 0.00255629/step, 4.96843 hours remaining, 212.285156 MB of memory in use. ENERGY: 3003000 574.0451 1799.4951 1749.7616 103.8123 -212213.8978 18142.6332 0.0000 0.0000 34380.6780 -155463.4724 298.1671 -189844.1505 -155372.2770 299.5755 -86.1553 -58.2966 563062.6037 -4.5654 -4.5405 PRESSURE: 3004000 95.4351 -48.3366 62.0546 -48.3366 -84.8788 41.9784 62.055 41.9799 263.367 GPRESSURE: 3004000 109.145 -51.3438 146.395 -2.7498 -14.525 -32.0919 -4.96245 101.103 268.246 PRESSAVG: 3004000 29.1506 -4.13793 27.0585 -4.1379 -17.5914 -14.8898 27.0585 -14.8898 -11.2343 GPRESSAVG: 3004000 28.9599 -3.9743 27.237 -4.35464 -17.7418 -15.0378 27.0543 -15.0019 -11.0945 TIMING: 3004000 CPU: 7837.45, 0.00256262/step Wall: 7837.45, 0.00256262/step, 4.98002 hours remaining, 212.285156 MB of memory in use. ENERGY: 3004000 576.1769 1818.5610 1735.0065 97.8409 -212579.2608 18587.1028 0.0000 0.0000 34406.3245 -155358.2482 298.3895 -189764.5727 -155262.6863 298.9857 91.3078 120.9555 563054.9176 0.1083 0.0412 LDB: ============= START OF LOAD BALANCING ============== 7841.49 LDB: ============== END OF LOAD BALANCING =============== 7841.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7841.49 LDB: ============= START OF LOAD BALANCING ============== 7841.75 LDB: Largest compute 5795 load 0.023926 is 20.1% of average load 0.119016 LDB: Average compute 0.001343 is 1.1% of average load 0.119016 LDB: TIME 7841.76 LOAD: AVG 0.119016 MAX 0.164114 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.434 MB LDB: TIME 7841.76 LOAD: AVG 0.119016 MAX 0.164114 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.633 MB LDB: TIME 7841.76 LOAD: AVG 0.119016 MAX 0.164114 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7841.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7841.76 PRESSURE: 3005000 87.6023 -159.121 -28.0995 -159.121 29.1202 -10.0971 -28.0995 -10.0971 203.641 GPRESSURE: 3005000 137.146 -225.886 -88.2276 -89.3064 23.9466 5.74811 4.73999 -67.5683 249.378 PRESSAVG: 3005000 -0.449005 12.6259 -6.96787 12.6259 -12.4842 -24.938 -6.96787 -24.9379 20.1185 GPRESSAVG: 3005000 -0.480724 12.3476 -6.99325 12.949 -12.409 -24.9589 -7.21043 -24.7136 19.9248 TIMING: 3005000 CPU: 7840.04, 0.00258557/step Wall: 7840.04, 0.00258557/step, 5.02391 hours remaining, 212.214844 MB of memory in use. ENERGY: 3005000 603.1817 1766.4841 1725.5780 97.4299 -212919.9355 18621.7164 0.0000 0.0000 34529.1006 -155576.4450 299.4543 -190105.5456 -155477.1201 298.4805 106.7878 136.8236 560577.6723 2.3951 2.3450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3005000 WRITING VELOCITIES TO RESTART FILE AT STEP 3005000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3005000 WRITING COORDINATES TO RESTART FILE AT STEP 3005000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3006000 104.106 -140.475 162.11 -140.475 -301.492 -115.279 162.11 -115.28 114.24 GPRESSURE: 3006000 133.679 -125.583 139.713 -170.844 -280.54 -70.3902 132.156 -220.685 144.12 PRESSAVG: 3006000 23.9624 -2.11298 -10.1048 -2.11301 -42.112 5.13109 -10.1047 5.13103 17.4658 GPRESSAVG: 3006000 23.9945 -2.11447 -9.91335 -2.03278 -42.148 5.4017 -10.1594 4.96443 17.527 TIMING: 3006000 CPU: 7842.69, 0.00264684/step Wall: 7842.69, 0.00264684/step, 5.14223 hours remaining, 212.214844 MB of memory in use. ENERGY: 3006000 618.2142 1757.7042 1732.3274 89.3775 -212491.8242 18421.7298 0.0000 0.0000 34307.6655 -155564.8055 297.5339 -189872.4710 -155478.4686 298.4385 -27.7154 -0.9138 561205.4177 -0.2279 -0.2088 PRESSURE: 3007000 -14.1848 14.7562 -16.2521 14.7568 -287.827 -187.373 -16.252 -187.373 -50.4187 GPRESSURE: 3007000 -1.55609 -7.68062 -56.8952 -2.33659 -282.239 -96.8874 -11.6065 -144.971 30.7086 PRESSAVG: 3007000 38.8185 -6.46922 -30.6385 -6.4692 -11.0211 22.5954 -30.6385 22.5955 -22.4172 GPRESSAVG: 3007000 38.7696 -6.57219 -31.0071 -6.94602 -10.7357 23.0358 -30.4431 22.8497 -22.6032 TIMING: 3007000 CPU: 7845.24, 0.00255706/step Wall: 7845.24, 0.00255706/step, 4.96709 hours remaining, 212.214844 MB of memory in use. ENERGY: 3007000 607.1955 1802.5699 1756.4244 102.2513 -211724.9193 17991.7724 0.0000 0.0000 34430.5189 -155034.1869 298.5993 -189464.7058 -154935.0373 299.1763 -117.4769 -84.3621 562165.4407 1.7934 1.8102 PRESSURE: 3008000 -187.87 -49.1155 54.7233 -49.1162 -371.603 50.5919 54.7242 50.5909 -57.4863 GPRESSURE: 3008000 -143.719 7.90906 65.5797 -48.2897 -325.973 48.7191 6.54658 125.901 -46.5469 PRESSAVG: 3008000 36.8517 -33.9891 1.81064 -33.9891 -27.2379 -11.6148 1.81066 -11.6148 -10.4958 GPRESSAVG: 3008000 36.7868 -34.3105 2.24758 -33.5252 -27.6194 -12.302 1.67392 -11.5496 -10.4937 TIMING: 3008000 CPU: 7847.81, 0.00256639/step Wall: 7847.81, 0.00256639/step, 4.9845 hours remaining, 212.214844 MB of memory in use. ENERGY: 3008000 611.7069 1703.3070 1774.5462 112.8529 -211720.3917 17843.5045 0.0000 0.0000 34529.0061 -155145.4682 299.4534 -189674.4743 -155047.8591 299.8810 -205.6530 -172.0796 563202.7800 -0.2940 -0.4421 LDB: ============= START OF LOAD BALANCING ============== 7851.84 LDB: ============== END OF LOAD BALANCING =============== 7851.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7851.84 LDB: ============= START OF LOAD BALANCING ============== 7852.1 LDB: Largest compute 5795 load 0.024028 is 20.2% of average load 0.119036 LDB: Average compute 0.001344 is 1.1% of average load 0.119036 LDB: TIME 7852.1 LOAD: AVG 0.119036 MAX 0.16399 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.02 MB LDB: TIME 7852.1 LOAD: AVG 0.119036 MAX 0.16399 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.223 MB LDB: TIME 7852.1 LOAD: AVG 0.119036 MAX 0.16399 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7852.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7852.11 PRESSURE: 3009000 13.7772 -103.752 117.932 -103.751 -94.0832 -125.215 117.93 -125.215 44.4015 GPRESSURE: 3009000 88.4884 -38.5634 186.096 -151.7 -123.511 -22.1501 99.1701 -119.872 91.8622 PRESSAVG: 3009000 15.6365 -17.0661 15.9915 -17.0661 -33.5619 -26.1063 15.9915 -26.1063 19.3743 GPRESSAVG: 3009000 15.4729 -16.9693 16.0703 -17.2169 -33.6741 -25.4641 16.3038 -26.1048 19.3434 TIMING: 3009000 CPU: 7850.39, 0.002578/step Wall: 7850.39, 0.002578/step, 5.00634 hours remaining, 210.359375 MB of memory in use. ENERGY: 3009000 569.0600 1737.2543 1754.6588 108.9388 -212558.1291 18157.8526 0.0000 0.0000 34437.4608 -155792.9038 298.6595 -190230.3646 -155698.7828 298.7665 -11.9682 18.9464 561373.4361 0.4830 0.3807 PRESSURE: 3010000 10.1964 77.0778 -150.918 77.078 -39.515 -105.648 -150.918 -105.647 42.1227 GPRESSURE: 3010000 21.7305 72.7597 -121.086 31.1549 8.38158 -8.70722 -195.757 -193.967 92.7285 PRESSAVG: 3010000 18.2912 -7.29948 -20.9832 -7.29945 -17.6553 -6.34953 -20.9831 -6.34957 27.1348 GPRESSAVG: 3010000 18.0614 -7.18169 -20.8737 -7.31436 -17.6994 -6.55786 -21.4644 -6.45974 27.3667 TIMING: 3010000 CPU: 7852.96, 0.00256909/step Wall: 7852.96, 0.00256909/step, 4.98832 hours remaining, 210.359375 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: 3010000 603.0219 1773.3257 1748.5291 105.7879 -212693.4068 18653.8779 0.0000 0.0000 34279.5878 -155529.2766 297.2904 -189808.8643 -155439.9652 298.1361 4.2680 40.9469 563220.3344 9.2569 9.2429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3010000 WRITING COORDINATES TO DCD FILE MD.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 23.3528 -83.8937 -66.9746 -83.8937 14.7736 -32.3185 -66.9745 -32.3199 -72.1601 GPRESSURE: 3011000 68.3596 -97.861 -32.1708 3.55934 44.4122 -82.706 -13.5284 76.9746 -52.3577 PRESSAVG: 3011000 -0.468363 24.332 -26.1213 24.332 -34.7481 48.4433 -26.1213 48.4432 26.8915 GPRESSAVG: 3011000 -0.47004 24.3333 -26.2121 24.313 -34.3915 48.5966 -25.4339 48.5968 26.4939 TIMING: 3011000 CPU: 7855.6, 0.00264308/step Wall: 7855.6, 0.00264308/step, 5.13125 hours remaining, 210.359375 MB of memory in use. ENERGY: 3011000 626.5358 1773.2239 1736.2493 100.6728 -212533.0538 18237.4123 0.0000 0.0000 34720.5012 -155338.4584 301.1142 -190058.9596 -155243.5773 299.6195 -11.3445 20.1380 560283.0500 -2.7750 -2.7892 PRESSURE: 3012000 -117.1 38.8983 25.5851 38.8985 -159.327 -56.2964 25.5847 -56.2977 54.8033 GPRESSURE: 3012000 -67.6797 70.8172 -0.925149 52.2373 -103.878 -26.1963 -17.017 -21.2708 46.2113 PRESSAVG: 3012000 5.42539 1.76075 9.39003 1.76074 -28.1405 -2.05551 9.39 -2.05555 11.8707 GPRESSAVG: 3012000 5.5001 1.63237 9.19504 1.76472 -28.4629 -1.98279 8.85718 -2.09904 12.1489 TIMING: 3012000 CPU: 7858.17, 0.00256923/step Wall: 7858.17, 0.00256923/step, 4.98717 hours remaining, 210.359375 MB of memory in use. ENERGY: 3012000 623.6152 1740.3876 1719.0965 94.4666 -211699.8649 17997.8336 0.0000 0.0000 34499.4527 -155025.0130 299.1971 -189524.4656 -154928.6443 300.0026 -73.8745 -41.7821 562963.4252 -3.6148 -3.6046 LDB: ============= START OF LOAD BALANCING ============== 7862.21 LDB: ============== END OF LOAD BALANCING =============== 7862.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7862.21 LDB: ============= START OF LOAD BALANCING ============== 7862.47 LDB: Largest compute 5795 load 0.023784 is 20.0% of average load 0.119074 LDB: Average compute 0.001347 is 1.1% of average load 0.119074 LDB: TIME 7862.47 LOAD: AVG 0.119074 MAX 0.163562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.801 MB LDB: TIME 7862.47 LOAD: AVG 0.119074 MAX 0.163562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.871 MB LDB: TIME 7862.47 LOAD: AVG 0.119074 MAX 0.163562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7862.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7862.48 PRESSURE: 3013000 -76.8423 113.765 214.662 113.765 102.674 -21.3418 214.661 -21.341 -7.73188 GPRESSURE: 3013000 -16.9504 15.0732 123.91 202.646 138.107 15.7523 248.727 18.2686 3.96757 PRESSAVG: 3013000 11.7772 30.2264 35.4646 30.2264 -31.2677 -28.4117 35.4646 -28.4117 16.5783 GPRESSAVG: 3013000 11.8052 30.3776 35.8733 29.8153 -30.8115 -28.6604 35.3562 -28.5151 16.2847 TIMING: 3013000 CPU: 7860.75, 0.00258216/step Wall: 7860.75, 0.00258216/step, 5.01155 hours remaining, 210.542969 MB of memory in use. ENERGY: 3013000 588.3058 1775.1761 1737.8992 104.0238 -212131.7907 18221.9530 0.0000 0.0000 34707.5319 -154996.9008 301.0017 -189704.4328 -154901.7804 300.7086 6.0332 41.7081 562529.1271 -0.9707 -0.9072 PRESSURE: 3014000 -130.633 261.843 -23.5913 261.844 -66.1041 100.481 -23.5913 100.482 12.6882 GPRESSURE: 3014000 -141.62 158.047 -119.135 339.469 0.0797978 42.2041 -3.94864 77.6429 65.0094 PRESSAVG: 3014000 -0.160744 29.8779 15.3658 29.8779 -16.4436 -14.5982 15.3659 -14.5982 28.6454 GPRESSAVG: 3014000 -0.409125 30.116 14.9081 29.3779 -16.638 -14.7423 15.6921 -14.3122 28.8315 TIMING: 3014000 CPU: 7863.32, 0.00257164/step Wall: 7863.32, 0.00257164/step, 4.99041 hours remaining, 210.542969 MB of memory in use. ENERGY: 3014000 622.2532 1815.0367 1751.3091 117.6699 -212122.5301 18182.6723 0.0000 0.0000 34730.9232 -154902.6658 301.2046 -189633.5889 -154806.2850 300.0347 -61.3496 -25.5104 562523.9927 4.0137 3.9281 PRESSURE: 3015000 -226.098 49.8183 -17.6851 49.818 -95.3552 -80.067 -17.6842 -80.0659 -246.257 GPRESSURE: 3015000 -197.513 47.5332 -101.141 63.3885 -61.4787 -145.32 39.7057 -96.871 -215.613 PRESSAVG: 3015000 7.49372 11.9438 2.71023 11.9439 10.7433 14.7159 2.71026 14.7158 -15.5318 GPRESSAVG: 3015000 7.54185 11.9335 2.54852 12.1344 10.7556 14.8703 3.11024 14.4544 -15.7275 TIMING: 3015000 CPU: 7865.9, 0.00257287/step Wall: 7865.9, 0.00257287/step, 4.99209 hours remaining, 210.542969 MB of memory in use. ENERGY: 3015000 630.8727 1778.6455 1770.7888 107.0861 -212350.3496 18264.8829 0.0000 0.0000 34427.6480 -155370.4255 298.5744 -189798.0735 -155282.2019 299.3986 -189.2369 -158.2016 564150.8516 0.9017 0.8567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3015000 WRITING COORDINATES TO DCD FILE MD.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 23.9069 -117.826 6.6115 -117.825 325.681 -113.321 6.61073 -113.32 -123.193 GPRESSURE: 3016000 101.371 -63.2711 6.12426 -111.37 304.956 -115.44 31.498 -146.939 -84.4592 PRESSAVG: 3016000 -9.93525 8.44942 -16.54 8.44941 24.5206 4.64249 -16.54 4.64253 8.48622 GPRESSAVG: 3016000 -9.91986 8.17156 -16.4637 8.53908 24.2862 4.89551 -16.7602 4.48948 8.76103 TIMING: 3016000 CPU: 7868.48, 0.00258625/step Wall: 7868.48, 0.00258625/step, 5.01732 hours remaining, 210.542969 MB of memory in use. ENERGY: 3016000 598.2137 1837.3595 1714.8200 92.3718 -212592.5996 18458.0458 0.0000 0.0000 34613.7598 -155278.0291 300.1885 -189891.7889 -155181.0865 299.4030 75.4650 107.2895 560129.9547 7.6905 7.7091 LDB: ============= START OF LOAD BALANCING ============== 7872.52 LDB: ============== END OF LOAD BALANCING =============== 7872.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7872.52 LDB: ============= START OF LOAD BALANCING ============== 7872.78 LDB: Largest compute 5795 load 0.024818 is 20.9% of average load 0.119013 LDB: Average compute 0.001343 is 1.1% of average load 0.119013 LDB: TIME 7872.78 LOAD: AVG 0.119013 MAX 0.16099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.031 MB LDB: TIME 7872.78 LOAD: AVG 0.119013 MAX 0.16099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: TIME 7872.78 LOAD: AVG 0.119013 MAX 0.16099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7872.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7872.79 PRESSURE: 3017000 85.8368 -40.8563 -53.9009 -40.8565 -28.238 205.188 -53.9014 205.188 -80.117 GPRESSURE: 3017000 98.5158 -81.1083 -74.2825 -134.521 -10.5405 178.467 -75.5711 253.372 -16.6841 PRESSAVG: 3017000 13.7906 -39.3877 3.14874 -39.3877 23.8742 -1.02605 3.14871 -1.02608 -24.3674 GPRESSAVG: 3017000 13.8225 -39.2039 3.08049 -39.4873 24.1694 -1.39472 3.00996 -0.990041 -24.5621 TIMING: 3017000 CPU: 7871.05, 0.00257175/step Wall: 7871.05, 0.00257175/step, 4.98847 hours remaining, 210.542969 MB of memory in use. ENERGY: 3017000 574.9000 1747.7084 1728.4940 106.3961 -212238.3055 18323.3517 0.0000 0.0000 34363.4727 -155393.9826 298.0179 -189757.4553 -155292.4169 299.7463 -7.5061 23.7637 562804.3615 4.4325 4.4766 PRESSURE: 3018000 43.6343 -188.836 -3.78411 -188.836 -105.572 33.934 -3.78371 33.9353 -18.0429 GPRESSURE: 3018000 35.7597 -190.77 30.3122 -164.321 -104.721 31.5795 -76.4389 29.0489 92.9074 PRESSAVG: 3018000 -6.70816 -18.0514 26.3088 -18.0514 1.49146 14.9666 26.3088 14.9666 6.36629 GPRESSAVG: 3018000 -6.60919 -18.0492 26.4356 -18.2576 1.52244 14.8894 26.4204 15.4467 6.58307 TIMING: 3018000 CPU: 7873.62, 0.00257012/step Wall: 7873.62, 0.00257012/step, 4.98461 hours remaining, 210.542969 MB of memory in use. ENERGY: 3018000 580.6756 1823.1697 1728.3150 98.9451 -212447.4231 18292.9421 0.0000 0.0000 34581.0662 -155342.3094 299.9049 -189923.3755 -155251.2346 299.4305 -26.6601 7.9821 561792.9649 0.3832 0.4988 PRESSURE: 3019000 -30.7167 131.16 -22.9553 131.158 21.8894 -52.9809 -22.9553 -52.981 53.1433 GPRESSURE: 3019000 -19.2238 79.693 -66.3015 115.174 67.1429 -57.6897 -88.3389 -22.6204 78.6793 PRESSAVG: 3019000 -26.1704 11.1832 -19.4 11.1832 18.0026 16.4155 -19.4 16.4156 2.38019 GPRESSAVG: 3019000 -26.1521 11.3862 -19.6404 11.3842 17.8305 16.5113 -19.0513 16.2224 2.36716 TIMING: 3019000 CPU: 7876.19, 0.00256508/step Wall: 7876.19, 0.00256508/step, 4.97412 hours remaining, 210.542969 MB of memory in use. ENERGY: 3019000 605.7242 1783.3505 1743.3369 93.1196 -212133.3230 18113.4581 0.0000 0.0000 34317.2321 -155477.1016 297.6168 -189794.3338 -155384.9137 299.4252 14.7720 42.1995 561629.8408 -1.9292 -1.9848 WRITING COORDINATES TO DCD FILE MD.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 60.4788 285.925 1.33733 285.925 -48.0318 178.57 1.33747 178.572 74.5288 GPRESSURE: 3020000 76.6571 272.12 10.7979 256.543 18.2635 215.096 13.3214 147.345 82.2702 PRESSAVG: 3020000 -29.5677 -25.3542 4.49093 -25.3542 12.9917 13.1784 4.4909 13.1783 18.608 GPRESSAVG: 3020000 -29.7284 -25.2593 4.75785 -24.9396 13.2394 13.1874 4.25491 13.065 18.7394 TIMING: 3020000 CPU: 7878.77, 0.00257923/step Wall: 7878.77, 0.00257923/step, 5.00084 hours remaining, 210.542969 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: 3020000 587.6868 1805.9853 1779.9807 96.3738 -212476.8663 18365.6364 0.0000 0.0000 34392.2336 -155448.9697 298.2673 -189841.2034 -155357.0487 298.6955 28.9919 59.0636 560610.9368 0.6773 0.7501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3020000 LDB: ============= START OF LOAD BALANCING ============== 7882.81 LDB: ============== END OF LOAD BALANCING =============== 7882.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7882.81 LDB: ============= START OF LOAD BALANCING ============== 7883.07 LDB: Largest compute 5795 load 0.024484 is 20.6% of average load 0.118976 LDB: Average compute 0.001341 is 1.1% of average load 0.118976 LDB: TIME 7883.07 LOAD: AVG 0.118976 MAX 0.164334 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.805 MB LDB: TIME 7883.07 LOAD: AVG 0.118976 MAX 0.164334 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: TIME 7883.07 LOAD: AVG 0.118976 MAX 0.164334 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7883.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7883.08 PRESSURE: 3021000 67.3713 76.3606 122.06 76.3613 122.92 177.784 122.059 177.785 62.1419 GPRESSURE: 3021000 91.2846 155.567 108.313 19.7895 182.399 229.078 157.55 204.14 88.4395 PRESSAVG: 3021000 -4.99765 17.5213 -14.0912 17.5213 7.86211 23.5079 -14.0912 23.5079 25.6658 GPRESSAVG: 3021000 -5.11392 17.0392 -14.5467 17.0823 7.96484 23.3098 -14.0622 23.3391 25.5623 TIMING: 3021000 CPU: 7881.35, 0.00258235/step Wall: 7881.35, 0.00258235/step, 5.00617 hours remaining, 211.257812 MB of memory in use. ENERGY: 3021000 615.4529 1779.2229 1753.1806 103.1457 -212401.3851 18295.2792 0.0000 0.0000 34679.0946 -155176.0093 300.7551 -189855.1040 -155081.1145 299.7138 84.1445 120.7078 561149.4700 9.5101 9.4711 PRESSURE: 3022000 -119.094 0.746034 -21.9153 0.746031 63.3797 -148.925 -21.9154 -148.925 150.103 GPRESSURE: 3022000 -38.9792 -33.3104 -23.3223 -3.93975 61.6324 -140.681 -1.25099 -84.9991 167.869 PRESSAVG: 3022000 9.03537 8.1822 17.8274 8.1822 12.0593 -19.2822 17.8274 -19.2822 4.67881 GPRESSAVG: 3022000 9.3784 8.92497 17.3935 8.09367 11.626 -19.6843 18.182 -19.101 4.91034 TIMING: 3022000 CPU: 7883.91, 0.00256386/step Wall: 7883.91, 0.00256386/step, 4.96962 hours remaining, 211.457031 MB of memory in use. ENERGY: 3022000 581.0874 1774.9338 1712.7409 107.8123 -212541.1287 18206.8273 0.0000 0.0000 34685.4625 -155472.2644 300.8103 -190157.7269 -155370.2592 299.5688 31.4628 63.5073 560475.2422 8.5911 8.6382 PRESSURE: 3023000 -2.97289 105.502 -3.32835 105.501 223.377 84.6269 -3.32891 84.6273 58.8771 GPRESSURE: 3023000 10.0836 101.242 88.4431 150.528 239.464 35.8335 -82.7913 100.244 139.033 PRESSAVG: 3023000 -7.33319 12.3139 -29.749 12.3139 36.0209 -9.33067 -29.749 -9.33069 -23.8522 GPRESSAVG: 3023000 -7.51109 12.0618 -28.9171 12.7521 36.4321 -8.97047 -29.9405 -9.47545 -23.9471 TIMING: 3023000 CPU: 7886.49, 0.00257115/step Wall: 7886.49, 0.00257115/step, 4.98303 hours remaining, 211.457031 MB of memory in use. ENERGY: 3023000 576.2935 1746.6119 1744.1626 105.7391 -212773.3049 18398.7910 0.0000 0.0000 34660.8412 -155540.8657 300.5968 -190201.7069 -155442.3279 298.4843 93.0938 129.5268 560228.9938 1.6118 1.6580 PRESSURE: 3024000 -36.8144 94.8613 176.986 94.862 -181.832 25.0007 176.987 25.002 41.7634 GPRESSURE: 3024000 -39.7792 143.553 189.13 31.7379 -127.151 -31.4708 149.628 60.2758 74.4999 PRESSAVG: 3024000 -6.47041 -2.80589 -20.0654 -2.80593 -9.36714 5.63306 -20.0654 5.63312 14.7602 GPRESSAVG: 3024000 -6.06049 -2.68 -20.4311 -2.86225 -9.77819 5.56613 -19.937 5.71807 14.8313 TIMING: 3024000 CPU: 7889.05, 0.00256246/step Wall: 7889.05, 0.00256246/step, 4.96549 hours remaining, 211.457031 MB of memory in use. ENERGY: 3024000 598.7744 1783.4921 1754.6824 112.9249 -212030.1440 18025.5164 0.0000 0.0000 34322.5134 -155432.2404 297.6626 -189754.7538 -155345.6902 299.2039 -58.9611 -30.8101 561479.9756 -0.3591 -0.3358 LDB: ============= START OF LOAD BALANCING ============== 7893.08 LDB: ============== END OF LOAD BALANCING =============== 7893.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7893.09 LDB: ============= START OF LOAD BALANCING ============== 7893.34 LDB: Largest compute 5795 load 0.024360 is 20.5% of average load 0.119094 LDB: Average compute 0.001346 is 1.1% of average load 0.119094 LDB: TIME 7893.35 LOAD: AVG 0.119094 MAX 0.163778 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 7893.35 LOAD: AVG 0.119094 MAX 0.163778 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: TIME 7893.35 LOAD: AVG 0.119094 MAX 0.163778 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7893.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7893.35 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3025000 WRITING COORDINATES TO RESTART FILE AT STEP 3025000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3025000 39.4248 -41.2642 -204.558 -41.2644 -191.418 -105.009 -204.557 -105.009 -55.3007 GPRESSURE: 3025000 47.6139 1.16298 -177.323 -23.2117 -180.016 3.15282 -229.46 -155.016 26.0093 PRESSAVG: 3025000 -6.19421 -24.6816 -22.9107 -24.6817 0.414172 4.6543 -22.9107 4.65433 2.80808 GPRESSAVG: 3025000 -6.4272 -24.4353 -22.9168 -25.04 0.743956 4.48026 -23.0605 4.66132 3.09067 TIMING: 3025000 CPU: 7891.69, 0.00264327/step Wall: 7891.69, 0.00264327/step, 5.12133 hours remaining, 211.257812 MB of memory in use. ENERGY: 3025000 598.0355 1792.4591 1726.2345 103.6337 -212464.4679 18328.5889 0.0000 0.0000 34755.6111 -155159.9049 301.4187 -189915.5161 -155064.3947 299.7701 -69.0980 -35.4643 561438.9647 -0.9907 -0.8642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3025000 WRITING VELOCITIES TO RESTART FILE AT STEP 3025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3026000 -125.229 48.7579 -152.44 48.7578 -97.2566 -98.1603 -152.441 -98.1602 -77.6869 GPRESSURE: 3026000 -107.725 149.155 -183.601 66.6844 -86.7912 -142.186 -136.684 -93.3402 -16.6941 PRESSAVG: 3026000 18.9601 -12.9036 -4.7258 -12.9036 -1.50398 -3.37434 -4.72579 -3.37433 -9.76587 GPRESSAVG: 3026000 18.8945 -13.4931 -4.75228 -12.5103 -1.47708 -3.55394 -4.18863 -3.03095 -9.72474 TIMING: 3026000 CPU: 7894.26, 0.00256984/step Wall: 7894.26, 0.00256984/step, 4.97836 hours remaining, 211.257812 MB of memory in use. ENERGY: 3026000 593.8762 1816.1324 1728.9680 100.2576 -212326.3912 18176.1459 0.0000 0.0000 34582.1273 -155328.8838 299.9141 -189911.0111 -155240.1903 299.5184 -100.0577 -70.4034 560747.0569 2.5634 2.5642 PRESSURE: 3027000 -261.068 86.7452 -49.2122 86.7451 -180.288 -109.122 -49.2127 -109.122 -175.32 GPRESSURE: 3027000 -198.279 64.2862 -63.1348 54.92 -105.764 -163.116 -47.9096 -42.9344 -209.956 PRESSAVG: 3027000 10.3775 -3.48297 13.8281 -3.48298 -5.61878 -7.56784 13.8282 -7.56785 7.10751 GPRESSAVG: 3027000 10.5032 -3.10325 14.2537 -3.10519 -5.72353 -7.40356 13.2071 -7.69233 6.96645 TIMING: 3027000 CPU: 7896.82, 0.00255874/step Wall: 7896.82, 0.00255874/step, 4.95614 hours remaining, 211.257812 MB of memory in use. ENERGY: 3027000 618.2114 1758.8948 1738.7161 102.8235 -212008.5467 17867.0820 0.0000 0.0000 34491.1543 -155431.6646 299.1252 -189922.8189 -155334.6825 299.5037 -205.5587 -171.3331 561029.5320 3.9554 3.9154 PRESSURE: 3028000 -312.632 -52.2325 142.767 -52.2319 -44.6341 257.685 142.768 257.685 -35.4744 GPRESSURE: 3028000 -216.502 -80.9251 191.402 -37.5966 -42.0486 236.521 112.333 260.11 -34.2298 PRESSAVG: 3028000 -3.54562 6.06581 5.54122 6.06585 0.458103 -3.46161 5.5412 -3.46161 -1.63778 GPRESSAVG: 3028000 -3.45091 5.77822 5.5751 5.70208 0.722919 -3.58246 5.63 -3.44175 -1.9965 TIMING: 3028000 CPU: 7899.38, 0.00256359/step Wall: 7899.38, 0.00256359/step, 4.96482 hours remaining, 211.257812 MB of memory in use. ENERGY: 3028000 626.3368 1810.9038 1706.8784 100.7243 -212498.4401 18206.4571 0.0000 0.0000 34459.5360 -155587.6037 298.8510 -190047.1397 -155492.5097 299.1311 -130.9135 -97.5935 561311.9828 -1.5751 -1.5748 LDB: ============= START OF LOAD BALANCING ============== 7903.42 LDB: ============== END OF LOAD BALANCING =============== 7903.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7903.42 LDB: ============= START OF LOAD BALANCING ============== 7903.68 LDB: Largest compute 5795 load 0.022922 is 19.2% of average load 0.119078 LDB: Average compute 0.001345 is 1.1% of average load 0.119078 LDB: TIME 7903.68 LOAD: AVG 0.119078 MAX 0.161687 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 7903.68 LOAD: AVG 0.119078 MAX 0.161687 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 7903.68 LOAD: AVG 0.119078 MAX 0.161687 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: ============== END OF LOAD BALANCING =============== 7903.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7903.69 PRESSURE: 3029000 -18.8536 -76.4025 -79.5172 -76.4025 -70.7192 140.371 -79.5175 140.371 -79.5403 GPRESSURE: 3029000 -2.36165 -82.6093 -11.6854 -26.299 -33.584 284.18 -64.4954 101.896 -40.7553 PRESSAVG: 3029000 -26.4561 -17.9754 16.9284 -17.9754 0.68941 6.30817 16.9284 6.30813 13.3829 GPRESSAVG: 3029000 -26.4923 -17.8135 16.6348 -17.8803 0.657121 5.87697 17.2408 6.31303 13.6878 TIMING: 3029000 CPU: 7901.96, 0.00257349/step Wall: 7901.96, 0.00257349/step, 4.98328 hours remaining, 212.285156 MB of memory in use. ENERGY: 3029000 626.8167 1771.5469 1746.1845 103.8741 -212487.0924 18351.6149 0.0000 0.0000 34487.1060 -155399.9494 299.0901 -189887.0553 -155303.2833 298.9931 -56.3710 -25.5670 561418.7985 -4.1279 -4.0491 WRITING COORDINATES TO DCD FILE MD.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 190.854 -113.548 -125.584 -113.548 -110.297 139.706 -125.584 139.705 -172.654 GPRESSURE: 3030000 152.439 -92.013 -145.056 -137.594 -11.1129 176.205 -140.3 74.4192 -116.661 PRESSAVG: 3030000 4.10707 10.2759 6.11375 10.2759 8.14913 13.7991 6.11379 13.7991 -24.1186 GPRESSAVG: 3030000 4.4286 10.1515 6.12914 10.1615 8.01907 14.3177 6.07434 13.7307 -24.5309 TIMING: 3030000 CPU: 7904.54, 0.00258255/step Wall: 7904.54, 0.00258255/step, 5.0001 hours remaining, 212.285156 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: 3030000 612.7940 1766.1251 1756.3042 101.2355 -212727.9057 18314.8111 0.0000 0.0000 34615.0361 -155561.5998 300.1995 -190176.6359 -155476.9934 298.8725 -30.6990 8.2218 560178.4400 -3.9541 -4.0277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3030000 PRESSURE: 3031000 82.6035 200.368 -59.3204 200.369 -3.49032 150.937 -59.3197 150.935 235.963 GPRESSURE: 3031000 80.2372 129.334 -89.2697 118.938 -4.77378 121.903 -10.3653 113.163 333.106 PRESSAVG: 3031000 -1.86315 -32.8576 -18.517 -32.8576 -3.1004 29.4137 -18.517 29.4138 15.824 GPRESSAVG: 3031000 -2.14458 -32.827 -18.3684 -33.0607 -3.10184 29.5199 -18.4762 28.8476 16.0976 TIMING: 3031000 CPU: 7907.11, 0.00256632/step Wall: 7907.11, 0.00256632/step, 4.96796 hours remaining, 212.285156 MB of memory in use. ENERGY: 3031000 602.9111 1773.8968 1771.9414 101.9037 -212111.2793 18227.8588 0.0000 0.0000 34279.0047 -155353.7627 297.2853 -189632.7675 -155265.5311 298.9006 105.0253 136.1898 560601.9235 3.6202 3.6171 PRESSURE: 3032000 -114.453 -31.939 -8.75541 -31.9394 168.121 -67.3528 -8.75553 -67.354 87.9439 GPRESSURE: 3032000 -71.222 -103.065 -84.0341 -4.40131 138.11 -141.365 6.74101 -19.0181 164.95 PRESSAVG: 3032000 -40.38 -46.2314 12.9674 -46.2314 1.48024 2.38574 12.9674 2.38574 21.4617 GPRESSAVG: 3032000 -40.6463 -45.8657 12.6619 -45.9841 1.41892 2.08114 12.6221 2.82209 21.5748 TIMING: 3032000 CPU: 7909.67, 0.00256331/step Wall: 7909.67, 0.00256331/step, 4.96142 hours remaining, 212.285156 MB of memory in use. ENERGY: 3032000 651.5415 1780.6248 1736.9059 93.4376 -212181.6678 18098.1064 0.0000 0.0000 34741.4605 -155079.5911 301.2960 -189821.0516 -154989.1160 299.4647 47.2040 77.2796 560035.0209 -5.8127 -5.8842 LDB: ============= START OF LOAD BALANCING ============== 7913.7 LDB: ============== END OF LOAD BALANCING =============== 7913.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7913.71 LDB: ============= START OF LOAD BALANCING ============== 7913.96 LDB: Largest compute 5795 load 0.024510 is 20.6% of average load 0.119065 LDB: Average compute 0.001345 is 1.1% of average load 0.119065 LDB: TIME 7913.97 LOAD: AVG 0.119065 MAX 0.161959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.852 MB LDB: TIME 7913.97 LOAD: AVG 0.119065 MAX 0.161959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.051 MB LDB: TIME 7913.97 LOAD: AVG 0.119065 MAX 0.161959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.051 MB LDB: ============== END OF LOAD BALANCING =============== 7913.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7913.97 PRESSURE: 3033000 -92.2592 64.8589 128.307 64.8581 -31.4106 -171.72 128.307 -171.72 -231.042 GPRESSURE: 3033000 -122.022 118.127 107.241 -33.0995 44.4332 -172.273 99.1836 -209.307 -190.978 PRESSAVG: 3033000 29.5849 13.1829 7.80613 13.1829 10.4795 -17.7697 7.80615 -17.7697 -25.3165 GPRESSAVG: 3033000 29.7355 13.4836 7.83796 12.9011 10.5892 -17.5002 7.69184 -17.8624 -25.6232 TIMING: 3033000 CPU: 7912.24, 0.00256971/step Wall: 7912.24, 0.00256971/step, 4.9731 hours remaining, 210.542969 MB of memory in use. ENERGY: 3033000 593.3220 1791.3454 1769.8819 103.7057 -211759.5940 17994.2590 0.0000 0.0000 34361.3084 -155145.7716 297.9991 -189507.0800 -155049.3335 300.0315 -118.2372 -89.5222 563254.9053 4.9160 4.9005 PRESSURE: 3034000 52.0713 -61.4937 146.764 -61.4933 179.33 -208.976 146.765 -208.977 23.2257 GPRESSURE: 3034000 66.4507 -78.0747 133.456 -60.7775 218.314 -204.857 69.6867 -156.916 70.4009 PRESSAVG: 3034000 -8.45312 -14.1925 29.4423 -14.1925 -1.30843 11.3629 29.4423 11.363 -13.5522 GPRESSAVG: 3034000 -8.27808 -14.5364 29.5417 -13.8475 -1.67228 11.2665 29.8549 11.7859 -13.3968 TIMING: 3034000 CPU: 7914.8, 0.00255824/step Wall: 7914.8, 0.00255824/step, 4.95019 hours remaining, 210.742188 MB of memory in use. ENERGY: 3034000 630.7904 1774.5729 1758.4926 100.5014 -212666.0301 18537.3844 0.0000 0.0000 34656.8007 -155207.4878 300.5617 -189864.2885 -155114.0431 299.3043 84.8756 118.3884 561532.6916 -7.7713 -7.7824 PRESSURE: 3035000 66.2396 -28.702 -267.61 -28.7018 103.432 35.8364 -267.61 35.837 138.887 GPRESSURE: 3035000 157.656 -26.313 -338.603 -57.6291 129.557 62.1997 -183.033 26.1251 114.622 PRESSAVG: 3035000 51.6078 14.9999 -23.2089 14.9999 11.7407 37.8543 -23.2089 37.8543 -68.146 GPRESSAVG: 3035000 51.4606 14.9644 -23.3923 15.1296 11.8819 37.5152 -23.3925 37.4967 -68.3308 TIMING: 3035000 CPU: 7917.36, 0.00256325/step Wall: 7917.36, 0.00256325/step, 4.95918 hours remaining, 210.742188 MB of memory in use. ENERGY: 3035000 590.0517 1800.8390 1769.9568 94.6788 -212169.1220 18236.2517 0.0000 0.0000 34575.0501 -155102.2939 299.8528 -189677.3440 -155010.4323 299.2475 102.8527 133.9451 562262.0411 -1.5991 -1.6628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3035000 WRITING COORDINATES TO DCD FILE MD.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: 3036000 -292.722 -140.228 -26.1934 -140.228 193.176 -82.7131 -26.1923 -82.7114 26.4448 GPRESSURE: 3036000 -253.032 -155.684 -37.6996 -135.899 205.499 -9.75363 -70.9155 -157.97 63.5153 PRESSAVG: 3036000 -4.73467 -33.3602 -0.181449 -33.3602 10.7406 3.31047 -0.181435 3.31045 -12.35 GPRESSAVG: 3036000 -4.81123 -33.456 0.0524143 -33.1626 10.7156 4.13609 -0.231408 3.01506 -12.2589 TIMING: 3036000 CPU: 7919.95, 0.00258587/step Wall: 7919.95, 0.00258587/step, 5.00222 hours remaining, 210.871094 MB of memory in use. ENERGY: 3036000 624.7097 1758.1435 1751.4850 90.6717 -212329.5940 18344.4820 0.0000 0.0000 34670.5555 -155089.5467 300.6810 -189760.1021 -154998.2571 299.8707 -24.3671 5.3275 563619.7291 -2.1147 -2.1182 LDB: ============= START OF LOAD BALANCING ============== 7923.98 LDB: ============== END OF LOAD BALANCING =============== 7923.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7923.98 LDB: ============= START OF LOAD BALANCING ============== 7924.24 LDB: Largest compute 5795 load 0.025135 is 21.1% of average load 0.119102 LDB: Average compute 0.001341 is 1.1% of average load 0.119102 LDB: TIME 7924.24 LOAD: AVG 0.119102 MAX 0.163449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.031 MB LDB: TIME 7924.24 LOAD: AVG 0.119102 MAX 0.163449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 7924.24 LOAD: AVG 0.119102 MAX 0.163449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: ============== END OF LOAD BALANCING =============== 7924.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7924.25 PRESSURE: 3037000 -156.243 -267.422 100.104 -267.422 -229.339 55.9181 100.104 55.9197 -23.053 GPRESSURE: 3037000 -121.947 -221.261 141.592 -243.502 -175.825 96.6361 25.005 47.8139 2.84056 PRESSAVG: 3037000 -3.77459 -2.67107 -6.92496 -2.67109 -25.1394 8.38096 -6.92496 8.38101 10.9992 GPRESSAVG: 3037000 -3.83162 -2.54685 -6.98182 -3.11609 -25.1971 8.00897 -6.89105 8.3858 10.9606 TIMING: 3037000 CPU: 7922.51, 0.00256735/step Wall: 7922.51, 0.00256735/step, 4.96568 hours remaining, 212.085938 MB of memory in use. ENERGY: 3037000 594.6352 1792.0567 1734.7280 93.8774 -212117.6450 17981.3641 0.0000 0.0000 34650.8326 -155270.1510 300.5100 -189920.9836 -155177.2741 299.4081 -136.2119 -98.3103 560769.8110 -5.9716 -6.0227 PRESSURE: 3038000 65.3557 -14.2658 222.012 -14.2653 171.022 23.0218 222.014 23.0211 -254.181 GPRESSURE: 3038000 91.1183 -46.6765 242.572 -25.4016 165.918 40.4001 178.151 45.7794 -169.813 PRESSAVG: 3038000 7.89722 15.6257 7.85966 15.6257 17.5951 -11.075 7.85967 -11.0751 -0.0412617 GPRESSAVG: 3038000 7.56887 15.3862 7.727 16.0082 17.6831 -11.1241 7.73937 -10.9198 0.13332 TIMING: 3038000 CPU: 7925.07, 0.00255505/step Wall: 7925.07, 0.00255505/step, 4.94118 hours remaining, 212.156250 MB of memory in use. ENERGY: 3038000 599.8518 1699.9198 1743.5611 101.4329 -212137.4473 18256.1455 0.0000 0.0000 34267.0251 -155469.5112 297.1814 -189736.5363 -155375.2848 299.1531 -5.9344 29.0745 562125.5248 8.4837 8.4618 PRESSURE: 3039000 -145.652 -173.047 -19.8751 -173.046 -141.228 27.4771 -19.8742 27.4771 -189.619 GPRESSURE: 3039000 -97.908 -98.4984 -66.0827 -105.52 -114.574 40.8492 -60.9656 4.36378 -156.803 PRESSAVG: 3039000 20.0365 -11.6748 9.19815 -11.6748 9.35938 -8.41174 9.19819 -8.41174 -32.7904 GPRESSAVG: 3039000 20.1703 -11.4608 9.43976 -11.6251 9.1459 -8.67893 9.14661 -8.71672 -32.6636 TIMING: 3039000 CPU: 7927.63, 0.00255909/step Wall: 7927.63, 0.00255909/step, 4.94829 hours remaining, 212.156250 MB of memory in use. ENERGY: 3039000 624.2700 1736.4162 1732.6488 110.8225 -212583.7832 18249.2681 0.0000 0.0000 34586.4360 -155543.9216 299.9515 -190130.3576 -155438.0782 298.9542 -158.8326 -123.0949 561560.4205 -1.1315 -1.1158 PRESSURE: 3040000 210.323 -67.2512 5.41546 -67.2519 -9.82513 -43.9668 5.41611 -43.9678 225.788 GPRESSURE: 3040000 214.535 -76.2439 -35.0267 -34.7581 50.3909 34.9238 93.5405 -83.0175 262.438 PRESSAVG: 3040000 28.1689 3.17139 6.99871 3.17137 -37.074 23.889 6.9987 23.889 15.1107 GPRESSAVG: 3040000 28.4011 3.13029 6.59006 2.57122 -37.1765 24.0383 7.04477 24.33 14.9541 TIMING: 3040000 CPU: 7930.2, 0.00256913/step Wall: 7930.2, 0.00256913/step, 4.96698 hours remaining, 212.156250 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: 3040000 603.3510 1739.4475 1752.2024 94.1940 -212820.3802 18554.8115 0.0000 0.0000 34205.2413 -155871.1324 296.6456 -190076.3737 -155781.9423 298.7857 142.0955 175.7878 560582.4631 2.0685 2.0596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3040000 WRITING COORDINATES TO DCD FILE MD.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 ============== 7934.81 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7934.81 LDB: =============== DONE WITH MIGRATION ================ 7934.81 LDB: ============= START OF LOAD BALANCING ============== 7935.07 LDB: Largest compute 5795 load 0.025813 is 21.7% of average load 0.119045 LDB: Average compute 0.001339 is 1.1% of average load 0.119045 LDB: TIME 7935.07 LOAD: AVG 0.119045 MAX 0.162021 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.574 MB LDB: TIME 7935.07 LOAD: AVG 0.119045 MAX 0.162021 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: TIME 7935.07 LOAD: AVG 0.119045 MAX 0.162021 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7935.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7935.08 PRESSURE: 3041000 -78.7458 108.718 -21.4644 108.718 1.8142 -36.1467 -21.4643 -36.1469 35.1306 GPRESSURE: 3041000 -30.3716 30.8165 -47.5065 137.718 -12.4307 31.4763 -26.2174 -13.8997 98.212 PRESSAVG: 3041000 22.7294 1.45895 -9.86008 1.45893 -6.36677 17.0253 -9.86009 17.0253 -26.0457 GPRESSAVG: 3041000 22.2209 1.47809 -9.47725 1.56212 -6.22704 17.1444 -9.87235 17.0607 -25.7598 TIMING: 3041000 CPU: 7933.35, 0.00315428/step Wall: 7933.35, 0.00315428/step, 6.09741 hours remaining, 211.316406 MB of memory in use. ENERGY: 3041000 628.8220 1703.9043 1753.2587 111.3476 -212464.3270 18292.7112 0.0000 0.0000 34529.1000 -155445.1831 299.4543 -189974.2832 -155354.6483 298.3091 -13.9336 18.4699 561577.5776 -3.2277 -3.2553 PRESSURE: 3042000 166.894 -16.0585 47.0094 -16.059 75.1033 -28.0059 47.0088 -28.0056 289.064 GPRESSURE: 3042000 202.733 1.97832 64.4019 -24.6816 104.139 -77.6987 53.089 -2.92855 308.662 PRESSAVG: 3042000 27.472 -42.6308 22.3433 -42.6308 20.7209 -16.2782 22.3433 -16.2782 -29.7222 GPRESSAVG: 3042000 27.8898 -42.5552 22.08 -42.9637 20.7446 -16.2086 22.3069 -16.231 -30.2805 TIMING: 3042000 CPU: 7935.91, 0.00256026/step Wall: 7935.91, 0.00256026/step, 4.94841 hours remaining, 211.316406 MB of memory in use. ENERGY: 3042000 591.7779 1775.2722 1721.9941 94.5689 -212352.1508 18536.9389 0.0000 0.0000 34508.9559 -155122.6428 299.2796 -189631.5987 -155030.1430 299.1719 177.0206 205.1778 563640.3862 6.1569 6.1180 PRESSURE: 3043000 190.067 50.9756 135.134 50.9751 192.604 54.5289 135.134 54.5279 120.986 GPRESSURE: 3043000 223.263 71.3609 137.09 -55.6026 219.118 43.6555 167.887 93.8622 145.602 PRESSAVG: 3043000 2.13879 -3.87467 -20.2432 -3.87466 7.08302 26.7311 -20.2432 26.7311 -11.0783 GPRESSAVG: 3043000 1.96759 -3.93855 -19.7399 -3.55401 7.12608 26.4832 -20.2633 26.6275 -10.9406 TIMING: 3043000 CPU: 7938.48, 0.00256557/step Wall: 7938.48, 0.00256557/step, 4.95796 hours remaining, 211.316406 MB of memory in use. ENERGY: 3043000 601.9649 1768.6326 1716.7635 105.8533 -212607.0151 18555.5757 0.0000 0.0000 34436.8182 -155421.4069 298.6539 -189858.2251 -155329.3621 299.4542 167.8858 195.9944 560581.5478 -0.6188 -0.6157 PRESSURE: 3044000 78.814 -34.7106 75.385 -34.7098 -103.773 41.0341 75.3852 41.0328 -276.381 GPRESSURE: 3044000 183.263 7.41048 50.7498 -105.488 -63.2541 -57.5001 56.4756 27.5896 -306.745 PRESSAVG: 3044000 12.3981 8.26208 -21.2054 8.26207 -20.7016 -13.9864 -21.2054 -13.9864 21.056 GPRESSAVG: 3044000 12.365 8.18276 -21.4559 8.3619 -20.8572 -14.0927 -21.0848 -13.8663 21.2328 TIMING: 3044000 CPU: 7941.04, 0.00256197/step Wall: 7941.04, 0.00256197/step, 4.95029 hours remaining, 211.316406 MB of memory in use. ENERGY: 3044000 606.1172 1743.9038 1726.0153 91.2142 -212412.9547 18254.4752 0.0000 0.0000 34447.0547 -155544.1742 298.7427 -189991.2288 -155446.2781 299.1260 -100.4465 -62.2452 562616.7305 4.2508 4.2469 LDB: ============= START OF LOAD BALANCING ============== 7945.07 LDB: ============== END OF LOAD BALANCING =============== 7945.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7945.07 LDB: ============= START OF LOAD BALANCING ============== 7945.33 LDB: Largest compute 5795 load 0.024771 is 20.8% of average load 0.119035 LDB: Average compute 0.001340 is 1.1% of average load 0.119035 LDB: TIME 7945.33 LOAD: AVG 0.119035 MAX 0.160866 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.32 MB LDB: TIME 7945.33 LOAD: AVG 0.119035 MAX 0.160866 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: TIME 7945.33 LOAD: AVG 0.119035 MAX 0.160866 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: ============== END OF LOAD BALANCING =============== 7945.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7945.34 WRITING COORDINATES TO DCD FILE MD.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: 3045000 70.719 -44.3661 -61.6585 -44.3666 252.911 -87.4984 -61.6598 -87.4983 39.2079 GPRESSURE: 3045000 107.623 -87.0317 -58.2233 47.0505 315.698 -23.4871 -90.8546 -82.3538 48.0059 PRESSAVG: 3045000 34.0075 3.00252 47.678 3.00252 9.59125 42.2178 47.678 42.2178 -30.135 GPRESSAVG: 3045000 34.1078 2.9501 47.7791 2.92434 9.62038 42.3769 47.6571 41.943 -30.2539 TIMING: 3045000 CPU: 7943.63, 0.00259034/step Wall: 7943.63, 0.00259034/step, 5.0044 hours remaining, 212.925781 MB of memory in use. ENERGY: 3045000 574.1335 1727.2478 1760.6970 104.6683 -212667.9480 18549.4815 0.0000 0.0000 34389.5409 -155562.1791 298.2439 -189951.7200 -155470.8368 298.4670 120.9461 157.1089 561877.1974 4.4879 4.4914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3045000 PRESSURE: 3046000 -206.274 -80.7569 -19.3572 -80.7568 -306.139 -36.9482 -19.3583 -36.9482 -99.0403 GPRESSURE: 3046000 -173.026 -73.2306 -13.3226 -138.103 -252.297 1.13335 -76.4711 -75.5941 -93.2135 PRESSAVG: 3046000 -8.48252 6.45629 17.6728 6.45627 0.24348 23.7961 17.6728 23.7961 4.41767 GPRESSAVG: 3046000 -8.29039 6.31394 17.6409 6.28273 0.251881 23.6416 17.3646 23.9928 4.25115 TIMING: 3046000 CPU: 7946.19, 0.00256536/step Wall: 7946.19, 0.00256536/step, 4.95541 hours remaining, 212.925781 MB of memory in use. ENERGY: 3046000 631.1244 1827.8791 1752.8369 96.2809 -212107.6130 17933.5376 0.0000 0.0000 34765.7785 -155100.1756 301.5069 -189865.9542 -155002.3513 298.4357 -203.8179 -172.8455 561823.1759 -1.2738 -1.2625 PRESSURE: 3047000 -66.5524 -229.344 -174.818 -229.344 -364.321 131.112 -174.818 131.113 -186.955 GPRESSURE: 3047000 -65.1354 -292.904 -112.125 -225.464 -315.491 156.163 -292.33 161.977 -143.811 PRESSAVG: 3047000 8.87775 -20.613 8.45026 -20.6131 -5.38671 30.8574 8.45027 30.8573 -5.37227 GPRESSAVG: 3047000 8.51926 -20.6571 8.86294 -20.5979 -5.34031 31.1075 8.74138 30.49 -5.02277 TIMING: 3047000 CPU: 7948.76, 0.00256808/step Wall: 7948.76, 0.00256808/step, 4.95996 hours remaining, 212.925781 MB of memory in use. ENERGY: 3047000 609.3878 1815.2896 1739.0973 96.8492 -211834.7371 17828.3809 0.0000 0.0000 34756.0172 -154989.7152 301.4222 -189745.7324 -154891.4419 300.2926 -205.9426 -174.8122 563026.2374 -0.6271 -0.6146 PRESSURE: 3048000 34.1269 -34.2095 -72.5741 -34.2092 96.8066 115.648 -72.5739 115.648 -55.9709 GPRESSURE: 3048000 90.1326 -3.47909 -106.261 6.19076 132.931 106.469 -42.2193 182.712 -36.7019 PRESSAVG: 3048000 47.488 -20.5504 -10.184 -20.5504 -62.8718 2.8924 -10.184 2.89239 14.0716 GPRESSAVG: 3048000 47.537 -20.5587 -10.8372 -20.3246 -62.9243 2.3872 -10.1946 3.38381 13.864 TIMING: 3048000 CPU: 7951.33, 0.00257069/step Wall: 7951.33, 0.00257069/step, 4.96428 hours remaining, 212.925781 MB of memory in use. ENERGY: 3048000 642.5695 1777.5457 1760.4713 103.2351 -212396.0373 18372.9844 0.0000 0.0000 34667.3872 -155071.8441 300.6536 -189739.2314 -154982.2536 300.2098 24.9875 62.1205 561970.6918 -0.4374 -0.5078 LDB: ============= START OF LOAD BALANCING ============== 7955.37 LDB: ============== END OF LOAD BALANCING =============== 7955.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7955.37 LDB: ============= START OF LOAD BALANCING ============== 7955.63 LDB: Largest compute 5795 load 0.025089 is 21.1% of average load 0.118965 LDB: Average compute 0.001344 is 1.1% of average load 0.118965 LDB: TIME 7955.63 LOAD: AVG 0.118965 MAX 0.162124 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 7955.63 LOAD: AVG 0.118965 MAX 0.162124 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: TIME 7955.63 LOAD: AVG 0.118965 MAX 0.162124 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7955.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7955.64 PRESSURE: 3049000 319.293 21.1536 142.292 21.1532 -2.96228 -167.293 142.292 -167.294 31.5425 GPRESSURE: 3049000 276.916 107.215 194.514 -61.8757 95.4479 -187.882 197.085 -206.573 78.3559 PRESSAVG: 3049000 6.62365 -23.9668 16.6106 -23.9667 8.89255 -31.2766 16.6105 -31.2766 7.10012 GPRESSAVG: 3049000 6.26575 -23.9843 17.0391 -23.6743 9.01566 -30.8568 16.739 -31.6941 7.27826 TIMING: 3049000 CPU: 7953.92, 0.00258177/step Wall: 7953.92, 0.00258177/step, 4.98497 hours remaining, 212.027344 MB of memory in use. ENERGY: 3049000 599.1930 1745.2005 1739.9051 98.4603 -212202.8618 18299.0005 0.0000 0.0000 34382.7708 -155338.3315 298.1852 -189721.1023 -155256.0465 300.1551 115.9578 150.2401 560951.5361 7.5388 7.5199 PRESSURE: 3050000 -307.6 -130.198 -60.7372 -130.198 45.7722 -32.6416 -60.7381 -32.6433 -59.0172 GPRESSURE: 3050000 -270.181 -121.584 -92.8949 -142.52 72.3821 52.2822 -23.1647 -108.772 -29.7503 PRESSAVG: 3050000 7.65884 -2.03589 -6.13459 -2.03592 -10.2329 -0.129669 -6.13459 -0.129659 5.78015 GPRESSAVG: 3050000 7.53236 -1.81229 -6.19895 -2.29298 -10.3684 -0.295352 -6.23464 0.133551 5.77781 TIMING: 3050000 CPU: 7956.48, 0.00256645/step Wall: 7956.48, 0.00256645/step, 4.95467 hours remaining, 212.027344 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: 3050000 573.1659 1802.2148 1730.1972 102.6799 -212023.1553 18006.2878 0.0000 0.0000 34503.7790 -155304.8307 299.2347 -189808.6097 -155218.4339 299.4513 -106.9484 -75.8496 561636.4754 1.0687 0.9806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3050000 WRITING COORDINATES TO DCD FILE MD.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 310.205 238.244 -27.2432 238.245 183.042 90.873 -27.2436 90.8731 183.99 GPRESSURE: 3051000 332.948 192.986 -19.4987 252.609 197.115 140.307 -19.0272 121.049 240.547 PRESSAVG: 3051000 -2.58926 12.9456 -19.2626 12.9456 -11.5921 -18.5374 -19.2627 -18.5374 9.28737 GPRESSAVG: 3051000 -2.41595 12.8942 -19.0655 12.6309 -11.5723 -18.8388 -19.2355 -18.1306 9.21909 TIMING: 3051000 CPU: 7959.07, 0.00258671/step Wall: 7959.07, 0.00258671/step, 4.99307 hours remaining, 212.027344 MB of memory in use. ENERGY: 3051000 559.9642 1778.7915 1739.2618 95.0806 -212464.7277 18512.2241 0.0000 0.0000 34527.1380 -155252.2675 299.4372 -189779.4055 -155156.7303 300.2617 225.7457 256.8701 561409.4950 -1.6313 -1.5897 PRESSURE: 3052000 -199.293 -66.1555 22.7461 -66.1566 -144.126 86.6332 22.7465 86.6329 -180.753 GPRESSURE: 3052000 -156.447 -113.339 -37.7428 35.8531 -110.448 228.408 18.9853 -36.8571 -160.772 PRESSAVG: 3052000 17.0721 7.61597 21.3093 7.61593 -31.427 26.6205 21.3093 26.6205 23.5894 GPRESSAVG: 3052000 16.9952 7.41842 21.1255 8.03227 -30.934 26.9637 21.657 26.5112 23.3405 TIMING: 3052000 CPU: 7961.64, 0.00256946/step Wall: 7961.64, 0.00256946/step, 4.95906 hours remaining, 212.027344 MB of memory in use. ENERGY: 3052000 607.0172 1801.2278 1713.6714 93.9844 -212463.7927 18054.6417 0.0000 0.0000 34700.9332 -155492.3170 300.9445 -190193.2502 -155399.6753 299.2699 -174.7240 -142.5555 559735.6650 3.0781 3.1339 LDB: ============= START OF LOAD BALANCING ============== 7965.67 LDB: ============== END OF LOAD BALANCING =============== 7965.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7965.67 LDB: ============= START OF LOAD BALANCING ============== 7965.93 LDB: Largest compute 5795 load 0.025405 is 21.3% of average load 0.119094 LDB: Average compute 0.001340 is 1.1% of average load 0.119094 LDB: TIME 7965.93 LOAD: AVG 0.119094 MAX 0.163796 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 7965.93 LOAD: AVG 0.119094 MAX 0.163796 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: TIME 7965.93 LOAD: AVG 0.119094 MAX 0.163796 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: ============== END OF LOAD BALANCING =============== 7965.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7965.94 PRESSURE: 3053000 -210.222 245.797 -189.715 245.797 6.64132 -152.116 -189.716 -152.116 -13.8175 GPRESSURE: 3053000 -140.238 211.746 -190.825 265.966 15.1353 -141.738 -273.694 -167.32 26.824 PRESSAVG: 3053000 -0.748842 -14.0923 -27.9526 -14.0923 15.3809 -13.8261 -27.9526 -13.8261 -1.44684 GPRESSAVG: 3053000 -0.798896 -14.2129 -27.9757 -13.8095 15.0234 -13.6328 -28.2253 -13.6228 -0.890268 TIMING: 3053000 CPU: 7964.21, 0.0025754/step Wall: 7964.21, 0.0025754/step, 4.96981 hours remaining, 212.277344 MB of memory in use. ENERGY: 3053000 638.6626 1773.3769 1742.6940 102.0369 -211925.5961 18117.3280 0.0000 0.0000 34506.2941 -155045.2036 299.2565 -189551.4976 -154954.4171 299.4706 -72.4661 -32.7597 562467.0270 4.3951 4.4447 PRESSURE: 3054000 -85.4351 -99.2679 -78.191 -99.2687 117.858 -73.4144 -78.1924 -73.4167 176.718 GPRESSURE: 3054000 -53.8939 -95.0522 19.6942 -77.7548 124.896 -55.6298 -46.0537 -43.9041 222.434 PRESSAVG: 3054000 0.406525 -5.35965 33.8826 -5.35964 -6.63609 -8.13201 33.8826 -8.13199 -6.38327 GPRESSAVG: 3054000 0.464405 -5.01426 34.2116 -5.39047 -6.37917 -8.41433 33.7984 -8.11262 -6.63243 TIMING: 3054000 CPU: 7966.77, 0.00255977/step Wall: 7966.77, 0.00255977/step, 4.93892 hours remaining, 212.277344 MB of memory in use. ENERGY: 3054000 614.5891 1754.7248 1741.2075 112.0325 -212618.5493 18379.8872 0.0000 0.0000 34688.7421 -155327.3660 300.8388 -190016.1081 -155229.4999 299.7037 69.7136 97.8121 561519.2566 -4.2043 -4.1824 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3055000 WRITING COORDINATES TO RESTART FILE AT STEP 3055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3055000 -356.212 -99.1288 0.0378227 -99.1291 -276.614 80.2938 0.0375052 80.2935 -60.1422 GPRESSURE: 3055000 -345.557 -193.421 -80.1329 -85.1848 -245.469 107.748 47.8159 59.3468 -4.66562 PRESSAVG: 3055000 1.68179 0.273003 -1.91897 0.272943 -15.1326 -21.0881 -1.91898 -21.0881 8.40764 GPRESSAVG: 3055000 1.45401 0.225382 -1.96957 0.120433 -15.0055 -20.5683 -1.86061 -21.1982 8.69471 TIMING: 3055000 CPU: 7969.41, 0.00263692/step Wall: 7969.41, 0.00263692/step, 5.08705 hours remaining, 212.402344 MB of memory in use. ENERGY: 3055000 607.1869 1757.7053 1721.8636 99.6374 -212332.4102 18087.3579 0.0000 0.0000 34571.2587 -155487.4005 299.8199 -190058.6592 -155394.9126 299.1140 -230.9894 -198.5640 560991.4924 -1.6810 -1.6189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3055000 PRESSURE: 3056000 37.1545 -109.483 118.154 -109.483 201.21 -38.2969 118.153 -38.296 -64.1543 GPRESSURE: 3056000 15.6785 -75.1573 246.026 -113.444 207.024 66.8268 113.229 -28.0642 42.8417 PRESSAVG: 3056000 15.1606 14.7677 2.39141 14.7678 -4.48847 -8.69898 2.3914 -8.69897 -13.0444 GPRESSAVG: 3056000 15.4385 14.8386 2.35821 15.0774 -4.39909 -8.95616 2.60314 -8.27833 -13.6026 TIMING: 3056000 CPU: 7971.98, 0.00256826/step Wall: 7971.98, 0.00256826/step, 4.95389 hours remaining, 212.402344 MB of memory in use. ENERGY: 3056000 578.3925 1816.8536 1760.4741 102.7862 -212568.4370 18327.0950 0.0000 0.0000 34555.2407 -155427.5949 299.6810 -189982.8356 -155335.0659 299.0086 58.0699 88.5149 562030.9367 -0.7908 -0.8544 LDB: ============= START OF LOAD BALANCING ============== 7976.01 LDB: ============== END OF LOAD BALANCING =============== 7976.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7976.01 LDB: ============= START OF LOAD BALANCING ============== 7976.27 LDB: Largest compute 5795 load 0.025667 is 21.6% of average load 0.119073 LDB: Average compute 0.001344 is 1.1% of average load 0.119073 LDB: TIME 7976.27 LOAD: AVG 0.119073 MAX 0.164116 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.535 MB LDB: TIME 7976.27 LOAD: AVG 0.119073 MAX 0.164116 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.551 MB LDB: TIME 7976.27 LOAD: AVG 0.119073 MAX 0.164116 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.551 MB LDB: ============== END OF LOAD BALANCING =============== 7976.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7976.28 PRESSURE: 3057000 54.4315 -31.5083 -130.814 -31.5074 144.783 -106.542 -130.813 -106.542 -109.426 GPRESSURE: 3057000 113.583 -61.0649 -137.616 20.6255 161.06 -195.829 -69.4015 -41.1996 -87.0545 PRESSAVG: 3057000 -7.9856 -9.27181 42.7038 -9.27181 9.14041 -21.7523 42.7038 -21.7523 -11.828 GPRESSAVG: 3057000 -8.19354 -9.75296 42.448 -9.03401 9.00941 -21.5404 42.7044 -22.3428 -11.468 TIMING: 3057000 CPU: 7974.55, 0.00257609/step Wall: 7974.55, 0.00257609/step, 4.96827 hours remaining, 210.738281 MB of memory in use. ENERGY: 3057000 580.6265 1807.4281 1756.2550 101.1880 -212487.3465 18332.2070 0.0000 0.0000 34425.5924 -155484.0494 298.5566 -189909.6418 -155387.5727 299.0041 29.9293 62.5295 561907.6962 -3.5577 -3.5507 PRESSURE: 3058000 -126.885 23.3014 12.8706 23.3018 -84.7848 -108.614 12.8695 -108.612 -296.351 GPRESSURE: 3058000 -22.8421 71.8529 24.0647 9.66958 -59.8177 -104.715 -53.9645 -123.352 -320.777 PRESSAVG: 3058000 -15.1743 24.1729 32.7402 24.1729 1.40775 -4.81076 32.7402 -4.81075 17.3117 GPRESSAVG: 3058000 -15.5108 24.5904 32.7217 24.0085 1.23638 -5.21547 32.4373 -4.5159 17.4551 TIMING: 3058000 CPU: 7977.12, 0.00256267/step Wall: 7977.12, 0.00256267/step, 4.94168 hours remaining, 210.738281 MB of memory in use. ENERGY: 3058000 604.9073 1776.3167 1742.9474 102.3320 -212143.7533 18076.5997 0.0000 0.0000 34641.8645 -155198.7857 300.4322 -189840.6502 -155109.2894 299.8277 -169.3402 -134.4788 563050.7172 1.1817 1.0602 PRESSURE: 3059000 -127.504 -170.497 79.0414 -170.499 -3.67482 119.263 79.0418 119.263 -262.847 GPRESSURE: 3059000 -109.219 -244.043 111.686 -159.744 -35.2207 106.916 51.2766 63.4275 -147.534 PRESSAVG: 3059000 46.5512 -23.8537 -1.77388 -23.8537 2.87814 13.9458 -1.7739 13.9458 -55.3388 GPRESSAVG: 3059000 46.8286 -23.7243 -1.87463 -23.7465 2.82729 13.9591 -1.35744 14.1072 -55.3959 TIMING: 3059000 CPU: 7979.67, 0.00255489/step Wall: 7979.67, 0.00255489/step, 4.92597 hours remaining, 210.738281 MB of memory in use. ENERGY: 3059000 603.4237 1861.0865 1729.5012 102.1741 -212349.9516 18082.2548 0.0000 0.0000 34408.6117 -155562.8997 298.4093 -189971.5114 -155472.2702 299.3007 -131.3421 -97.3245 560729.4222 -1.9698 -1.9133 PRESSURE: 3060000 -61.5017 -99.0897 48.2983 -99.0902 56.7185 164.439 48.2987 164.44 -76.3027 GPRESSURE: 3060000 16.0633 -7.81989 -15.2579 -123.876 59.3928 116.188 66.8904 163.834 -60.1004 PRESSAVG: 3060000 16.4869 15.1276 25.1116 15.1276 -2.54839 1.86503 25.1116 1.86502 -7.60066 GPRESSAVG: 3060000 16.3761 14.7788 25.0914 15.2634 -2.52409 2.16408 25.3542 1.88194 -7.82351 TIMING: 3060000 CPU: 7982.23, 0.00256244/step Wall: 7982.23, 0.00256244/step, 4.93981 hours remaining, 210.738281 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: 3060000 614.8848 1765.8153 1758.6769 103.1426 -212215.2069 18204.6828 0.0000 0.0000 34358.7664 -155409.2381 297.9770 -189768.0045 -155315.2905 299.3026 -27.0286 5.1186 562751.2862 2.1126 2.0095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3060000 WRITING COORDINATES TO DCD FILE MD.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 ============== 7986.29 LDB: ============== END OF LOAD BALANCING =============== 7986.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7986.29 LDB: ============= START OF LOAD BALANCING ============== 7986.55 LDB: Largest compute 5795 load 0.025559 is 21.5% of average load 0.119096 LDB: Average compute 0.001347 is 1.1% of average load 0.119096 LDB: TIME 7986.55 LOAD: AVG 0.119096 MAX 0.163374 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.023 MB LDB: TIME 7986.55 LOAD: AVG 0.119096 MAX 0.163374 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: TIME 7986.55 LOAD: AVG 0.119096 MAX 0.163374 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7986.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7986.56 PRESSURE: 3061000 -267.767 21.8947 -29.1543 21.8948 -128.738 119.713 -29.1548 119.714 -34.9556 GPRESSURE: 3061000 -188.526 -18.541 14.8054 33.3466 -113.842 90.7507 33.3993 65.2331 -32.3202 PRESSAVG: 3061000 -57.8616 19.9561 26.5228 19.9561 23.0422 14.5034 26.5228 14.5034 42.707 GPRESSAVG: 3061000 -57.921 20.188 26.9013 19.7727 22.9415 14.401 26.4758 14.8873 42.681 TIMING: 3061000 CPU: 7984.83, 0.00259926/step Wall: 7984.83, 0.00259926/step, 5.01007 hours remaining, 211.824219 MB of memory in use. ENERGY: 3061000 572.8928 1799.7804 1736.8654 106.0571 -211934.6166 17996.1080 0.0000 0.0000 34885.6377 -154837.2753 302.5463 -189722.9129 -154742.9199 299.5951 -143.8202 -111.5625 562516.5837 2.6292 2.5671 PRESSURE: 3062000 -91.4852 62.4468 135.78 62.4474 -127.033 -92.9731 135.78 -92.9747 17.5663 GPRESSURE: 3062000 -85.9764 -8.9967 139.124 74.0214 -82.1323 -93.4068 103.506 -94.623 60.4899 PRESSAVG: 3062000 -25.489 31.001 21.7428 31.001 15.1279 20.7726 21.7428 20.7726 -2.73214 GPRESSAVG: 3062000 -25.1693 30.9427 21.663 30.9444 15.16 20.7952 21.6803 20.3698 -2.81885 TIMING: 3062000 CPU: 7987.4, 0.0025623/step Wall: 7987.4, 0.0025623/step, 4.93813 hours remaining, 212.023438 MB of memory in use. ENERGY: 3062000 598.5789 1736.2458 1727.6611 88.9324 -212255.3132 18169.4012 0.0000 0.0000 34740.5563 -155193.9376 301.2881 -189934.4939 -155099.0745 300.1975 -66.9839 -35.8729 563262.4313 -4.3644 -4.2760 PRESSURE: 3063000 -188.255 -22.9976 -28.1362 -22.9966 -9.46336 100.541 -28.1368 100.541 -190.652 GPRESSURE: 3063000 -114.24 -6.30762 41.5034 -91.3255 17.7131 122.856 16.5977 61.0735 -188.034 PRESSAVG: 3063000 9.55473 5.46929 -0.127707 5.46929 5.70717 3.08789 -0.127734 3.08793 -23.0114 GPRESSAVG: 3063000 9.5661 5.30245 -0.118061 5.74792 5.91214 3.0151 -0.24391 3.07636 -22.8509 TIMING: 3063000 CPU: 7989.96, 0.00255989/step Wall: 7989.96, 0.00255989/step, 4.93277 hours remaining, 212.023438 MB of memory in use. ENERGY: 3063000 585.5505 1794.1866 1730.8447 113.6163 -212098.6573 18004.3750 0.0000 0.0000 34638.7786 -155231.3055 300.4055 -189870.0841 -155137.0905 299.7843 -129.4570 -94.8534 564113.9386 -2.5832 -2.4575 PRESSURE: 3064000 -53.2901 166.654 138.061 166.655 -434.99 46.6782 138.061 46.6775 -105.152 GPRESSURE: 3064000 -39.5369 142.2 201.493 198.883 -337.341 98.1727 185.506 49.2293 -112.264 PRESSAVG: 3064000 -31.028 0.795904 -38.9074 0.795852 38.5859 -1.90799 -38.9074 -1.908 0.10068 GPRESSAVG: 3064000 -30.9987 1.14899 -38.9315 0.521359 38.4617 -1.37492 -38.6256 -1.81003 0.38445 TIMING: 3064000 CPU: 7992.51, 0.00255615/step Wall: 7992.51, 0.00255615/step, 4.92486 hours remaining, 212.023438 MB of memory in use. ENERGY: 3064000 617.8585 1733.7667 1729.7415 96.3700 -212220.2202 18153.5200 0.0000 0.0000 34816.7029 -155072.2605 301.9485 -189888.9634 -154976.8577 299.5557 -197.8109 -163.0475 563288.9328 2.5529 2.6158 LDB: ============= START OF LOAD BALANCING ============== 7996.55 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7996.55 LDB: =============== DONE WITH MIGRATION ================ 7996.55 LDB: ============= START OF LOAD BALANCING ============== 7996.81 LDB: Largest compute 5795 load 0.024324 is 20.4% of average load 0.118993 LDB: Average compute 0.001348 is 1.1% of average load 0.118993 LDB: TIME 7996.81 LOAD: AVG 0.118993 MAX 0.163072 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 7996.81 LOAD: AVG 0.118993 MAX 0.163072 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: TIME 7996.81 LOAD: AVG 0.118993 MAX 0.163072 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: ============== END OF LOAD BALANCING =============== 7996.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7996.82 WRITING COORDINATES TO DCD FILE MD.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: 3065000 -33.568 -29.9501 78.8884 -29.9503 292.471 62.3282 78.8896 62.3275 131.251 GPRESSURE: 3065000 31.8489 -11.7437 75.5778 24.2135 271.699 12.1625 118.611 82.3757 183.531 PRESSAVG: 3065000 -30.8288 -3.68323 -27.5346 -3.68323 42.3921 0.0433794 -27.5346 0.0434171 -27.1466 GPRESSAVG: 3065000 -30.7382 -3.66931 -27.4352 -3.80547 42.341 -0.352515 -27.6979 -0.140342 -27.2701 TIMING: 3065000 CPU: 7995.1, 0.00259178/step Wall: 7995.1, 0.00259178/step, 4.99278 hours remaining, 213.570312 MB of memory in use. ENERGY: 3065000 586.0059 1797.4864 1747.3229 103.5829 -212538.1976 18599.2716 0.0000 0.0000 34568.0696 -155136.4582 299.7922 -189704.5278 -155047.5317 299.1467 130.0513 162.3595 561936.0489 -5.1944 -5.2224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3065000 PRESSURE: 3066000 69.3424 8.40682 -220.97 8.40718 123.255 21.1852 -220.971 21.1853 68.0625 GPRESSURE: 3066000 107.003 -12.5652 -198.91 -43.9786 172.239 -17.273 -171.751 81.3139 83.5535 PRESSAVG: 3066000 -12.1979 25.0129 -21.5129 25.0129 16.3139 -3.7246 -21.5129 -3.72461 -14.1794 GPRESSAVG: 3066000 -12.2793 25.1106 -21.3361 24.5499 16.4457 -3.69843 -21.6748 -3.80969 -14.3233 TIMING: 3066000 CPU: 7997.66, 0.00255951/step Wall: 7997.66, 0.00255951/step, 4.9299 hours remaining, 213.570312 MB of memory in use. ENERGY: 3066000 609.6424 1792.5702 1752.4541 98.3544 -212209.8287 18348.9054 0.0000 0.0000 34435.9412 -155171.9612 298.6463 -189607.9023 -155072.4836 299.4230 86.8865 120.9320 562694.9128 -3.3545 -3.3857 PRESSURE: 3067000 -108.328 46.9185 14.5341 46.919 318.189 -147.494 14.5347 -147.494 13.4124 GPRESSURE: 3067000 -36.4133 103.648 37.691 -6.87742 312.381 -241.371 47.1055 -78.9983 40.2768 PRESSAVG: 3067000 27.1804 -37.8329 -3.90481 -37.8329 24.7274 9.31101 -3.90482 9.31105 -22.5533 GPRESSAVG: 3067000 27.2989 -38.179 -3.94007 -37.2733 24.8481 9.46793 -4.19596 8.90946 -22.8412 TIMING: 3067000 CPU: 8000.23, 0.00256537/step Wall: 8000.23, 0.00256537/step, 4.94047 hours remaining, 213.570312 MB of memory in use. ENERGY: 3067000 616.1124 1767.8749 1773.6892 100.0608 -212001.3749 18291.1322 0.0000 0.0000 34597.9534 -154854.5519 300.0514 -189452.5054 -154754.1542 300.1164 74.4247 105.4149 561650.4215 9.7848 9.7686 PRESSURE: 3068000 127.708 200.573 27.0994 200.573 -52.1096 7.92339 27.0993 7.92241 198.374 GPRESSURE: 3068000 155.532 193.104 64.6582 197.958 -20.6815 85.2647 7.34912 -7.72117 232.801 PRESSAVG: 3068000 -33.8854 30.6491 -22.8451 30.6491 -15.4045 15.5218 -22.8451 15.5218 45.9368 GPRESSAVG: 3068000 -34.3247 30.5352 -22.8211 30.5924 -15.3197 15.4088 -22.872 15.9355 46.2317 TIMING: 3068000 CPU: 8002.79, 0.00256492/step Wall: 8002.79, 0.00256492/step, 4.93889 hours remaining, 213.570312 MB of memory in use. ENERGY: 3068000 580.2160 1776.4209 1728.6174 103.4517 -212407.4992 18282.9319 0.0000 0.0000 34745.2355 -155190.6257 301.3287 -189935.8613 -155092.4907 299.9031 91.3242 122.5505 560934.6471 -1.1177 -1.1375 LDB: ============= START OF LOAD BALANCING ============== 8006.83 LDB: ============== END OF LOAD BALANCING =============== 8006.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8006.83 LDB: ============= START OF LOAD BALANCING ============== 8007.09 LDB: Largest compute 5795 load 0.025156 is 21.1% of average load 0.119054 LDB: Average compute 0.001341 is 1.1% of average load 0.119054 LDB: TIME 8007.09 LOAD: AVG 0.119054 MAX 0.166174 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 8007.09 LOAD: AVG 0.119054 MAX 0.166174 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 8007.09 LOAD: AVG 0.119054 MAX 0.166174 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: ============== END OF LOAD BALANCING =============== 8007.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8007.1 PRESSURE: 3069000 132.659 -3.56705 43.5579 -3.56829 120.508 -145.437 43.5581 -145.436 138.687 GPRESSURE: 3069000 144.446 38.1127 22.4628 -0.900635 217.341 -138.951 -14.8484 -4.20365 125.031 PRESSAVG: 3069000 -35.5304 -18.6591 17.4556 -18.6592 47.8698 27.9018 17.4556 27.9018 1.77689 GPRESSAVG: 3069000 -35.3829 -18.075 17.0387 -18.5954 47.9655 28.0833 17.8886 27.9983 1.62451 TIMING: 3069000 CPU: 8005.37, 0.00258029/step Wall: 8005.37, 0.00258029/step, 4.96778 hours remaining, 212.027344 MB of memory in use. ENERGY: 3069000 622.8904 1774.1388 1713.8188 98.5455 -212750.4185 18633.7135 0.0000 0.0000 34567.8930 -155339.4185 299.7907 -189907.3115 -155249.1751 299.7873 130.6181 162.2728 561373.6302 4.7054 4.7357 WRITING COORDINATES TO DCD FILE MD.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: 3070000 125.243 -187.028 -91.6964 -187.029 21.7749 -35.2539 -91.6974 -35.255 -70.0043 GPRESSURE: 3070000 182.558 -182.421 -47.139 -195.284 49.0713 -72.3446 -107.589 21.7015 -53.853 PRESSAVG: 3070000 10.6808 -6.72743 22.8837 -6.72743 14.6137 -7.47551 22.8837 -7.47549 -35.541 GPRESSAVG: 3070000 10.8227 -7.20354 22.7593 -6.85716 14.5838 -8.20414 22.8506 -7.26411 -35.2439 TIMING: 3070000 CPU: 8008.03, 0.00265292/step Wall: 8008.03, 0.00265292/step, 5.10687 hours remaining, 212.152344 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: 3070000 613.5120 1773.2668 1747.0971 106.6934 -212683.6558 18500.5463 0.0000 0.0000 34428.8299 -155513.7102 298.5847 -189942.5401 -155427.9566 299.0941 25.6711 59.2589 561056.6170 -3.4155 -3.2791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3070000 PRESSURE: 3071000 -324.504 117.448 -140.249 117.448 -102.039 67.5645 -140.25 67.5649 -195.239 GPRESSURE: 3071000 -347.715 97.7844 -65.118 103.727 -80.057 18.2507 -163.776 49.5707 -105.442 PRESSAVG: 3071000 0.846346 5.37455 13.9758 5.37457 -14.4785 18.8129 13.9758 18.8129 36.8546 GPRESSAVG: 3071000 0.504685 5.49429 14.1245 4.93073 -14.472 19.0958 13.7097 19.0201 36.9167 TIMING: 3071000 CPU: 8010.6, 0.00257038/step Wall: 8010.6, 0.00257038/step, 4.94727 hours remaining, 212.152344 MB of memory in use. ENERGY: 3071000 613.2414 1805.8670 1741.0275 101.8862 -212058.4291 17955.5594 0.0000 0.0000 34359.8030 -155481.0446 297.9860 -189840.8476 -155388.5444 298.7108 -207.2607 -177.7380 562248.7404 7.7408 7.6498 PRESSURE: 3072000 -110.518 95.9921 -108.609 95.9911 -193.451 -58.626 -108.609 -58.6271 -337.487 GPRESSURE: 3072000 -96.5062 82.6772 -95.5251 84.1024 -148.953 -63.2906 -101.164 -48.5934 -298.61 PRESSAVG: 3072000 19.362 -14.3738 30.8976 -14.3738 -14.5745 22.5016 30.8976 22.5016 7.06067 GPRESSAVG: 3072000 19.4423 -14.153 31.0591 -14.2223 -14.4942 22.823 30.9469 22.2868 6.80948 TIMING: 3072000 CPU: 8013.16, 0.00256143/step Wall: 8013.16, 0.00256143/step, 4.92934 hours remaining, 212.152344 MB of memory in use. ENERGY: 3072000 641.2000 1745.3691 1743.1482 92.6997 -212342.2236 17964.7533 0.0000 0.0000 34262.2251 -155892.8282 297.1398 -190155.0533 -155810.0253 298.5895 -213.8185 -181.3565 561154.7593 3.9494 3.9192 LDB: ============= START OF LOAD BALANCING ============== 8017.19 LDB: ============== END OF LOAD BALANCING =============== 8017.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8017.19 LDB: ============= START OF LOAD BALANCING ============== 8017.45 LDB: Largest compute 5795 load 0.024105 is 20.3% of average load 0.119011 LDB: Average compute 0.001343 is 1.1% of average load 0.119011 LDB: TIME 8017.46 LOAD: AVG 0.119011 MAX 0.163285 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.32 MB LDB: TIME 8017.46 LOAD: AVG 0.119011 MAX 0.163285 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 8017.46 LOAD: AVG 0.119011 MAX 0.163285 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: ============== END OF LOAD BALANCING =============== 8017.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8017.46 PRESSURE: 3073000 -276.189 -143.767 63.787 -143.767 -25.5247 -3.81171 63.7878 -3.81267 -181.138 GPRESSURE: 3073000 -177.04 -182.719 143.835 -132.089 -3.463 -67.4612 12.0841 -50.2509 -198.967 PRESSAVG: 3073000 -8.11367 -20.1797 14.7767 -20.1796 25.5221 -11.5728 14.7767 -11.5728 -19.4324 GPRESSAVG: 3073000 -7.94377 -20.4165 14.5813 -19.7489 25.1298 -11.8924 14.8802 -11.4208 -19.6319 TIMING: 3073000 CPU: 8015.74, 0.00258302/step Wall: 8015.74, 0.00258302/step, 4.97016 hours remaining, 210.746094 MB of memory in use. ENERGY: 3073000 627.3938 1768.6236 1742.8815 89.4969 -212311.1381 18126.5637 0.0000 0.0000 34412.8425 -155543.3361 298.4460 -189956.1786 -155445.6961 298.4637 -160.9505 -126.4900 562208.5276 -0.6747 -0.8153 PRESSURE: 3074000 -406.272 14.7744 -169.848 14.7745 -241.479 -20.1145 -169.848 -20.1139 -30.1678 GPRESSURE: 3074000 -320.661 -12.5342 -115.252 -49.0583 -223.301 -11.6698 -250.229 -20.7799 -33.1475 PRESSAVG: 3074000 -3.00158 -11.0368 -41.5209 -11.0368 23.2996 -27.3258 -41.5209 -27.3258 -7.5097 GPRESSAVG: 3074000 -3.20622 -11.056 -41.1826 -10.955 23.4721 -27.0247 -41.6603 -27.793 -7.46228 TIMING: 3074000 CPU: 8018.3, 0.00255991/step Wall: 8018.3, 0.00255991/step, 4.92498 hours remaining, 210.746094 MB of memory in use. ENERGY: 3074000 609.1906 1771.7825 1723.5367 95.8024 -212252.8264 18006.4764 0.0000 0.0000 34431.6385 -155614.3992 298.6090 -190046.0378 -155524.9341 298.6537 -225.9728 -192.3699 561333.8229 4.2628 4.2679 PRESSURE: 3075000 -75.2931 128.407 81.2383 128.405 33.9706 94.9685 81.2381 94.9693 79.4539 GPRESSURE: 3075000 -19.1255 94.8332 63.8471 98.5376 45.7917 111.936 108.733 18.8665 112.776 PRESSAVG: 3075000 -6.2488 30.7562 -4.53676 30.7562 -9.10342 -8.61497 -4.53677 -8.61493 6.53926 GPRESSAVG: 3075000 -6.01257 30.8291 -4.79326 30.5251 -9.12382 -8.70381 -4.2314 -8.16828 6.23797 TIMING: 3075000 CPU: 8020.86, 0.0025604/step Wall: 8020.86, 0.0025604/step, 4.92522 hours remaining, 210.746094 MB of memory in use. ENERGY: 3075000 615.1437 1792.5914 1741.7829 103.8186 -212295.7160 18175.1806 0.0000 0.0000 34463.5944 -155403.6043 298.8862 -189867.1988 -155306.6105 299.1906 12.7105 46.4808 560532.1359 -2.9377 -2.9661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3075000 WRITING COORDINATES TO DCD FILE MD.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 -165.737 67.5611 -37.3209 67.5603 -253.155 -66.0461 -37.3196 -66.0483 -245.2 GPRESSURE: 3076000 -109.725 -20.927 -20.9934 77.8051 -228.847 -72.2167 -52.9839 -103.314 -241.889 PRESSAVG: 3076000 -9.85691 8.94598 18.0697 8.94599 -9.46014 -41.6916 18.0697 -41.6916 13.4571 GPRESSAVG: 3076000 -9.99528 8.62209 18.0336 9.12173 -9.30014 -41.4313 18.2392 -41.7434 13.6111 TIMING: 3076000 CPU: 8023.44, 0.00258272/step Wall: 8023.44, 0.00258272/step, 4.96744 hours remaining, 210.746094 MB of memory in use. ENERGY: 3076000 622.3304 1826.7292 1734.4683 98.2217 -212191.9279 18032.6647 0.0000 0.0000 34603.5208 -155273.9929 300.0997 -189877.5136 -155172.7402 299.3564 -221.3639 -193.4867 563101.0376 -1.9533 -1.8948 LDB: ============= START OF LOAD BALANCING ============== 8027.48 LDB: ============== END OF LOAD BALANCING =============== 8027.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8027.48 LDB: ============= START OF LOAD BALANCING ============== 8027.74 LDB: Largest compute 5795 load 0.024968 is 21.0% of average load 0.119036 LDB: Average compute 0.001343 is 1.1% of average load 0.119036 LDB: TIME 8027.74 LOAD: AVG 0.119036 MAX 0.165645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 8027.74 LOAD: AVG 0.119036 MAX 0.165645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 8027.74 LOAD: AVG 0.119036 MAX 0.165645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: ============== END OF LOAD BALANCING =============== 8027.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8027.75 PRESSURE: 3077000 -46.6498 -46.0602 32.6453 -46.0605 62.7293 205.581 32.6459 205.582 62.9361 GPRESSURE: 3077000 -38.8883 -0.470716 81.5485 4.75877 94.2454 234.867 12.3968 219.982 127.299 PRESSAVG: 3077000 29.4811 -18.2695 -31.3729 -18.2695 -22.9461 -8.82635 -31.3729 -8.82636 -2.43533 GPRESSAVG: 3077000 29.4509 -17.8543 -31.17 -18.2704 -22.6604 -8.73935 -31.6086 -8.4122 -2.53191 TIMING: 3077000 CPU: 8026.02, 0.00257912/step Wall: 8026.02, 0.00257912/step, 4.95978 hours remaining, 212.285156 MB of memory in use. ENERGY: 3077000 579.0947 1817.4147 1729.2026 102.9847 -212421.7610 18389.0446 0.0000 0.0000 34414.7901 -155389.2295 298.4629 -189804.0196 -155303.6011 299.5894 26.3385 60.8855 561461.9800 1.3666 1.4195 PRESSURE: 3078000 -30.971 132.089 137.956 132.09 47.8761 -74.7489 137.956 -74.7499 -198.64 GPRESSURE: 3078000 23.801 74.9518 129.906 186.683 70.8475 81.4676 125.538 -87.5813 -188.367 PRESSAVG: 3078000 14.8316 -21.4268 9.13719 -21.4268 11.2018 -2.02135 9.13724 -2.02131 -12.1353 GPRESSAVG: 3078000 14.9275 -21.4322 8.95612 -21.7707 11.2656 -2.47275 9.14051 -2.15606 -12.3317 TIMING: 3078000 CPU: 8028.59, 0.00256685/step Wall: 8028.59, 0.00256685/step, 4.93548 hours remaining, 212.285156 MB of memory in use. ENERGY: 3078000 621.7967 1818.8507 1697.2809 95.5044 -212188.5857 18056.7241 0.0000 0.0000 34439.8900 -155458.5389 298.6806 -189898.4289 -155357.4695 298.9152 -60.5785 -31.2395 561121.9554 4.6327 4.6205 PRESSURE: 3079000 186.785 20.3875 16.0651 20.3874 -372.468 38.6226 16.0659 38.6231 -3.68252 GPRESSURE: 3079000 218.863 54.0421 -14.9413 24.4204 -330.79 -9.27764 71.8384 -0.491915 26.7876 PRESSAVG: 3079000 54.8405 28.1196 9.73109 28.1195 -22.5686 -21.1872 9.73111 -21.1872 -34.3199 GPRESSAVG: 3079000 55.0551 28.0354 9.66029 28.1178 -22.7672 -20.9291 9.86533 -21.2977 -34.4923 TIMING: 3079000 CPU: 8031.15, 0.00256257/step Wall: 8031.15, 0.00256257/step, 4.92654 hours remaining, 212.285156 MB of memory in use. ENERGY: 3079000 574.5011 1779.6769 1745.0675 99.2637 -212394.6698 18389.3845 0.0000 0.0000 34718.3665 -155088.4095 301.0957 -189806.7761 -154989.1756 299.2112 -63.1217 -28.3798 562276.4254 -0.6827 -0.7348 WRITING VELOCITIES TO RESTART FILE AT STEP 3080000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3080000 WRITING COORDINATES TO RESTART FILE AT STEP 3080000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3080000 -185.373 226.182 -153.763 226.181 45.8438 -9.88625 -153.763 -9.88476 46.8283 GPRESSURE: 3080000 -110.677 157.701 -70.3297 210.505 70.7281 45.0169 -160.274 -8.34392 49.9913 PRESSAVG: 3080000 -10.0392 -4.13092 13.1885 -4.13092 -4.67083 -3.26365 13.1885 -3.26363 18.3128 GPRESSAVG: 3080000 -10.2266 -4.14217 13.6691 -4.2062 -4.61037 -3.14555 12.8684 -3.27716 18.5589 TIMING: 3080000 CPU: 8033.73, 0.0025783/step Wall: 8033.73, 0.0025783/step, 4.95607 hours remaining, 212.285156 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: 3080000 602.8734 1813.0119 1751.7748 108.6592 -212416.7965 18268.1746 0.0000 0.0000 34607.2603 -155265.0423 300.1321 -189872.3026 -155161.4929 299.6144 -30.9003 3.3476 560783.7903 1.2009 1.2406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3080000 LDB: ============= START OF LOAD BALANCING ============== 8037.77 LDB: ============== END OF LOAD BALANCING =============== 8037.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8037.77 LDB: ============= START OF LOAD BALANCING ============== 8038.03 LDB: Largest compute 5795 load 0.025292 is 21.2% of average load 0.119056 LDB: Average compute 0.001346 is 1.1% of average load 0.119056 LDB: TIME 8038.03 LOAD: AVG 0.119056 MAX 0.165419 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.219 MB LDB: TIME 8038.03 LOAD: AVG 0.119056 MAX 0.165419 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.219 MB LDB: TIME 8038.03 LOAD: AVG 0.119056 MAX 0.165419 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.219 MB LDB: ============== END OF LOAD BALANCING =============== 8038.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8038.04 PRESSURE: 3081000 -95.6262 -80.4604 59.4767 -80.4614 117.279 -120.075 59.476 -120.076 -33.8519 GPRESSURE: 3081000 -62.3213 -124.34 -31.757 -88.581 139.503 -105.5 123.66 -121.058 -0.393936 PRESSAVG: 3081000 7.72431 -13.5167 22.5304 -13.5167 -0.513322 10.3986 22.5304 10.3986 18.6263 GPRESSAVG: 3081000 7.76198 -13.4432 22.2239 -13.6656 -0.553053 9.99035 22.8271 10.3985 18.7871 TIMING: 3081000 CPU: 8036.31, 0.00257843/step Wall: 8036.31, 0.00257843/step, 4.9556 hours remaining, 211.824219 MB of memory in use. ENERGY: 3081000 569.7412 1787.7861 1739.7366 106.4779 -212414.0553 18297.7545 0.0000 0.0000 34396.6536 -155515.9054 298.3056 -189912.5589 -155423.1049 299.0885 -4.0664 25.5958 562435.5673 8.6124 8.6653 PRESSURE: 3082000 134.679 70.3553 -17.191 70.356 293.218 -28.4712 -17.189 -28.47 29.8495 GPRESSURE: 3082000 147.497 98.1263 -19.9721 37.1132 335.414 -64.0425 -19.0376 -42.6328 72.3049 PRESSAVG: 3082000 10.6498 0.58109 13.4253 0.581122 17.0114 2.24838 13.4253 2.24833 -13.3953 GPRESSAVG: 3082000 10.7801 0.240841 13.269 1.0018 17.1085 2.94147 13.1997 2.33184 -13.7053 TIMING: 3082000 CPU: 8038.88, 0.00256519/step Wall: 8038.88, 0.00256519/step, 4.92945 hours remaining, 211.824219 MB of memory in use. ENERGY: 3082000 587.0330 1768.5404 1732.1641 99.7058 -212259.6258 18549.1519 0.0000 0.0000 34489.0102 -155034.0204 299.1066 -189523.0306 -154941.6714 299.2005 152.5820 185.0718 563681.9154 4.7553 4.7278 PRESSURE: 3083000 219.611 99.2936 -61.334 99.2945 45.4525 122.185 -61.3334 122.185 136.524 GPRESSURE: 3083000 329.987 128.253 -65.4852 75.3212 42.7068 157.95 -93.8873 122.483 122.624 PRESSAVG: 3083000 -32.9128 24.8165 -25.9654 24.8165 -12.368 1.07763 -25.9654 1.07768 40.7697 GPRESSAVG: 3083000 -33.1661 25.0321 -25.848 24.6901 -12.2166 0.930231 -26.4053 0.800595 40.8245 TIMING: 3083000 CPU: 8041.44, 0.00256179/step Wall: 8041.44, 0.00256179/step, 4.92219 hours remaining, 211.824219 MB of memory in use. ENERGY: 3083000 608.4196 1759.9606 1731.3784 94.7598 -212348.3151 18510.0110 0.0000 0.0000 34793.9396 -154849.8462 301.7511 -189643.7857 -154750.4624 299.6126 133.8624 165.1059 562788.9095 -1.5037 -1.5194 PRESSURE: 3084000 -441.858 -48.0077 4.95594 -48.0069 -396.393 -64.2005 4.95566 -64.2005 20.6217 GPRESSURE: 3084000 -435.647 -35.7971 -39.1643 -36.6836 -318.457 -116.688 10.4009 9.15777 45.2661 PRESSAVG: 3084000 -8.80515 -12.3823 18.4378 -12.3823 16.0377 30.7674 18.4377 30.7674 5.72504 GPRESSAVG: 3084000 -8.96998 -12.2774 18.5793 -12.2523 16.0968 30.1892 18.1749 31.3312 5.81771 TIMING: 3084000 CPU: 8044, 0.00256201/step Wall: 8044, 0.00256201/step, 4.9219 hours remaining, 211.824219 MB of memory in use. ENERGY: 3084000 648.4847 1734.1982 1746.0784 104.6546 -211837.3353 18086.3783 0.0000 0.0000 34365.5655 -155151.9755 298.0360 -189517.5410 -155063.5966 299.9891 -272.5430 -236.2794 564846.5191 4.3192 4.3148 LDB: ============= START OF LOAD BALANCING ============== 8048.03 LDB: ============== END OF LOAD BALANCING =============== 8048.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8048.04 LDB: ============= START OF LOAD BALANCING ============== 8048.29 LDB: Largest compute 5795 load 0.023711 is 19.9% of average load 0.119065 LDB: Average compute 0.001343 is 1.1% of average load 0.119065 LDB: TIME 8048.3 LOAD: AVG 0.119065 MAX 0.163167 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.832 MB LDB: TIME 8048.3 LOAD: AVG 0.119065 MAX 0.163167 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: TIME 8048.3 LOAD: AVG 0.119065 MAX 0.163167 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8048.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8048.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3085000 WRITING COORDINATES TO RESTART FILE AT STEP 3085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3085000 16.7121 -211.235 -51.5854 -211.236 -25.3356 -97.4303 -51.5856 -97.4304 -303.707 GPRESSURE: 3085000 39.9517 -166.212 -1.35081 -200.274 -29.2026 -41.0653 -64.2807 -108.309 -239.715 PRESSAVG: 3085000 -16.2756 -14.6188 10.999 -14.6188 -0.264236 -22.0777 10.999 -22.0777 11.3788 GPRESSAVG: 3085000 -16.1845 -14.7193 11.1446 -14.7994 -0.377584 -22.0979 11.2048 -22.3201 11.5223 TIMING: 3085000 CPU: 8046.63, 0.0026333/step Wall: 8046.63, 0.0026333/step, 5.05814 hours remaining, 210.605469 MB of memory in use. ENERGY: 3085000 600.1009 1768.8018 1742.7536 101.3093 -212343.5764 18206.0839 0.0000 0.0000 34737.1971 -155187.3299 301.2590 -189924.5270 -155086.3754 299.8697 -104.1101 -76.3221 562790.3901 -1.7204 -1.6799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3085000 PRESSURE: 3086000 326.364 167.56 9.09598 167.562 109.27 9.06666 9.0969 9.06681 194.366 GPRESSURE: 3086000 383.959 190.691 50.6494 151.849 152.74 -29.0333 -22.6363 148.912 182.076 PRESSAVG: 3086000 28.3325 -25.2328 -11.813 -25.2328 5.25989 -18.4928 -11.813 -18.4928 -5.53812 GPRESSAVG: 3086000 28.7844 -25.4254 -12.0417 -25.0715 5.02429 -18.2868 -11.8654 -18.4058 -5.72793 TIMING: 3086000 CPU: 8049.21, 0.00257565/step Wall: 8049.21, 0.00257565/step, 4.94669 hours remaining, 210.605469 MB of memory in use. ENERGY: 3086000 627.0902 1784.1234 1751.9530 94.6199 -212513.3189 18502.4765 0.0000 0.0000 34380.4438 -155372.6122 298.1650 -189753.0560 -155277.6625 299.3405 210.0001 239.5917 561957.0096 9.3514 9.3603 PRESSURE: 3087000 -22.3211 76.252 192.859 76.2518 -221.655 116.372 192.859 116.374 -52.2801 GPRESSURE: 3087000 14.8686 71.2625 218.755 68.9917 -213.927 120.04 180.608 32.5512 -2.99756 PRESSAVG: 3087000 9.92284 9.10351 -4.22459 9.10352 -22.9757 -8.49546 -4.2246 -8.49541 10.3562 GPRESSAVG: 3087000 10.0434 8.82511 -4.28038 9.00407 -22.9895 -8.65213 -4.26026 -8.29899 10.4624 TIMING: 3087000 CPU: 8051.78, 0.00257352/step Wall: 8051.78, 0.00257352/step, 4.94188 hours remaining, 210.605469 MB of memory in use. ENERGY: 3087000 557.7246 1753.4869 1752.2571 97.6927 -212318.2812 18274.2878 0.0000 0.0000 34565.5776 -155317.2544 299.7706 -189882.8320 -155226.4116 299.0344 -98.7521 -67.3521 562512.2587 -0.8989 -0.8279 PRESSURE: 3088000 299.456 -129.011 -43.6163 -129.012 -89.945 198.685 -43.6162 198.686 180.279 GPRESSURE: 3088000 300.325 -67.4299 -55.2738 -214.713 -28.5465 186.584 -32.3899 103.974 210.992 PRESSAVG: 3088000 -29.3827 33.0799 2.73821 33.0799 14.7527 11.2886 2.73821 11.2886 16.5853 GPRESSAVG: 3088000 -29.3991 33.6364 3.16399 32.7209 14.776 11.2418 2.63832 11.2996 16.503 TIMING: 3088000 CPU: 8054.34, 0.00255959/step Wall: 8054.34, 0.00255959/step, 4.9144 hours remaining, 210.605469 MB of memory in use. ENERGY: 3088000 597.6027 1737.7950 1708.7180 98.3053 -212458.5805 18517.5812 0.0000 0.0000 34511.8303 -155286.7479 299.3045 -189798.5782 -155192.8798 299.3522 129.9302 160.9234 562016.9410 0.6517 0.6266 LDB: ============= START OF LOAD BALANCING ============== 8058.38 LDB: ============== END OF LOAD BALANCING =============== 8058.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8058.38 LDB: ============= START OF LOAD BALANCING ============== 8058.64 LDB: Largest compute 5795 load 0.023922 is 20.1% of average load 0.118978 LDB: Average compute 0.001347 is 1.1% of average load 0.118978 LDB: TIME 8058.64 LOAD: AVG 0.118978 MAX 0.162521 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.945 MB LDB: TIME 8058.64 LOAD: AVG 0.118978 MAX 0.162521 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.945 MB LDB: TIME 8058.64 LOAD: AVG 0.118978 MAX 0.162521 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.945 MB LDB: ============== END OF LOAD BALANCING =============== 8058.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8058.65 PRESSURE: 3089000 -5.84775 175.609 14.6635 175.609 37.0194 33.7301 14.6632 33.7296 -44.3391 GPRESSURE: 3089000 37.8906 121.199 -24.4839 212.243 40.0553 16.094 -13.4025 41.5608 18.9382 PRESSAVG: 3089000 21.1903 7.24877 8.4696 7.24878 -4.87658 -7.08416 8.46964 -7.08419 -15.4054 GPRESSAVG: 3089000 20.9798 6.64669 7.70017 7.65153 -4.75571 -6.73879 8.52495 -7.38007 -15.5409 TIMING: 3089000 CPU: 8056.92, 0.00257827/step Wall: 8056.92, 0.00257827/step, 4.94957 hours remaining, 211.812500 MB of memory in use. ENERGY: 3089000 595.1168 1768.2091 1742.9155 100.2440 -212485.3301 18341.1617 0.0000 0.0000 34689.1264 -155248.5566 300.8421 -189937.6829 -155160.0153 299.7417 -4.3892 32.2947 563155.0105 0.3028 0.2278 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3090000 WRITING COORDINATES TO RESTART FILE AT STEP 3090000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3090000 61.3377 -109.866 38.2137 -109.866 -16.6524 -118.971 38.2133 -118.972 105.654 GPRESSURE: 3090000 45.8565 -115.801 25.3873 -143.742 90.2961 -134.628 77.0845 -102.717 111.971 PRESSAVG: 3090000 -8.32639 -5.18691 -27.4967 -5.1869 11.3232 -0.0342533 -27.4967 -0.0342363 -9.45245 GPRESSAVG: 3090000 -8.40195 -4.81109 -27.0362 -5.42744 11.8143 -0.1261 -27.4002 -0.119156 -9.4855 TIMING: 3090000 CPU: 8059.51, 0.00259143/step Wall: 8059.51, 0.00259143/step, 4.9741 hours remaining, 211.937500 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: 3090000 582.8485 1751.3091 1716.1207 93.9755 -212280.7356 18357.0487 0.0000 0.0000 34438.5956 -155340.8375 298.6694 -189779.4331 -155246.7382 299.4623 50.1131 82.7080 563163.1693 -2.1519 -2.0244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3090000 WRITING VELOCITIES TO RESTART FILE AT STEP 3090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3091000 77.4264 -89.9815 162.704 -89.9817 -42.638 30.1303 162.703 30.1296 -68.9481 GPRESSURE: 3091000 109.422 -13.2432 171.847 -83.5402 -32.2189 1.86861 215.527 92.3378 -22.7621 PRESSAVG: 3091000 1.3846 12.8752 27.0876 12.8752 22.7977 -5.67681 27.0876 -5.67681 -9.13497 GPRESSAVG: 3091000 1.43802 12.5712 27.3584 13.2397 22.3522 -5.59488 26.8994 -5.35944 -8.81084 TIMING: 3091000 CPU: 8062.08, 0.00256909/step Wall: 8062.08, 0.00256909/step, 4.93052 hours remaining, 211.937500 MB of memory in use. ENERGY: 3091000 609.0601 1782.8876 1728.8510 95.5023 -211957.6514 18050.3995 0.0000 0.0000 34470.9511 -155219.9998 298.9500 -189690.9509 -155130.9743 299.0265 -11.3866 18.1471 561804.4315 5.0158 4.9931 PRESSURE: 3092000 28.7846 -144.356 67.2485 -144.357 -36.2757 92.9505 67.2478 92.9504 -156.856 GPRESSURE: 3092000 60.2636 -129.629 117.355 -73.2165 -14.9392 93.7834 29.6361 75.9302 -107.935 PRESSAVG: 3092000 -9.2038 21.0184 -2.04848 21.0184 25.4054 14.4852 -2.0485 14.4852 -4.5668 GPRESSAVG: 3092000 -9.04618 21.7526 -2.63149 21.0492 25.5087 14.1601 -1.59439 14.1087 -4.73716 TIMING: 3092000 CPU: 8064.64, 0.00256512/step Wall: 8064.64, 0.00256512/step, 4.92218 hours remaining, 211.937500 MB of memory in use. ENERGY: 3092000 602.9792 1761.8640 1740.5395 114.7741 -211898.0062 18026.2576 0.0000 0.0000 34301.4447 -155350.1470 297.4799 -189651.5917 -155264.6879 299.5996 -54.7825 -20.8703 562663.5757 3.8783 3.9084 LDB: ============= START OF LOAD BALANCING ============== 8068.68 LDB: ============== END OF LOAD BALANCING =============== 8068.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8068.68 LDB: ============= START OF LOAD BALANCING ============== 8068.94 LDB: Largest compute 5795 load 0.024351 is 20.5% of average load 0.119048 LDB: Average compute 0.001354 is 1.1% of average load 0.119048 LDB: TIME 8068.94 LOAD: AVG 0.119048 MAX 0.161069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.145 MB LDB: TIME 8068.94 LOAD: AVG 0.119048 MAX 0.161069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.215 MB LDB: TIME 8068.94 LOAD: AVG 0.119048 MAX 0.161069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.215 MB LDB: ============== END OF LOAD BALANCING =============== 8068.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8068.95 PRESSURE: 3093000 -43.8696 -61.5025 -135.197 -61.5027 -193.825 -65.4504 -135.196 -65.4526 16.4732 GPRESSURE: 3093000 -41.8602 -62.7092 -188.821 -79.9885 -93.4015 -75.9984 -110.071 -40.7408 6.09501 PRESSAVG: 3093000 6.64341 36.9877 -0.650282 36.9877 24.325 13.5378 -0.650295 13.5378 -19.0715 GPRESSAVG: 3093000 6.60491 36.7834 -0.245172 36.7951 24.1897 13.7098 -0.975536 13.4485 -18.7481 TIMING: 3093000 CPU: 8067.23, 0.00258039/step Wall: 8067.23, 0.00258039/step, 4.95076 hours remaining, 211.257812 MB of memory in use. ENERGY: 3093000 613.4130 1732.2044 1723.2763 92.4039 -212139.4177 18134.3983 0.0000 0.0000 34472.6687 -155371.0532 298.9649 -189843.7219 -155277.4054 298.8112 -73.7404 -43.0556 562579.9349 3.9657 4.0155 PRESSURE: 3094000 -256.065 -98.8527 108.751 -98.8529 9.19448 147.084 108.751 147.084 34.0482 GPRESSURE: 3094000 -261.063 -32.7058 104.641 -186.491 60.3381 207.789 66.6047 50.0637 93.2904 PRESSAVG: 3094000 -2.16074 9.6731 2.22538 9.67309 -25.8221 -23.4294 2.2254 -23.4295 25.1721 GPRESSAVG: 3094000 -2.08186 9.3962 1.90119 10.1782 -25.9668 -23.596 2.38528 -22.972 25.2665 TIMING: 3094000 CPU: 8069.8, 0.00257009/step Wall: 8069.8, 0.00257009/step, 4.93028 hours remaining, 211.257812 MB of memory in use. ENERGY: 3094000 552.1512 1751.9863 1733.4978 110.4714 -212035.1836 18185.9576 0.0000 0.0000 34423.9094 -155277.2099 298.5420 -189701.1193 -155183.5933 299.1705 -70.9409 -35.8114 563972.9470 -0.9369 -0.9274 PRESSURE: 3095000 7.18228 47.8415 -54.0536 47.8414 72.0222 -52.0043 -54.0543 -52.0044 104.615 GPRESSURE: 3095000 -3.36473 94.4945 -122.275 -3.3881 155.43 55.2017 48.5839 -114.257 115.326 PRESSAVG: 3095000 -45.4024 -9.04343 -6.31703 -9.0434 27.4011 26.5463 -6.31702 26.5463 31.7146 GPRESSAVG: 3095000 -45.7165 -8.62534 -5.62019 -9.63178 27.4486 26.7915 -6.34285 26.4233 31.7172 TIMING: 3095000 CPU: 8072.36, 0.00256898/step Wall: 8072.36, 0.00256898/step, 4.92745 hours remaining, 211.257812 MB of memory in use. ENERGY: 3095000 600.1633 1823.2782 1738.7430 110.2988 -212215.6539 18237.8825 0.0000 0.0000 34629.6660 -155075.6221 300.3264 -189705.2881 -154979.1225 299.6524 61.2732 89.1307 561736.9538 4.5711 4.4831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3095000 WRITING COORDINATES TO DCD FILE MD.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 -102.071 31.1325 -71.9679 31.1335 159.939 16.0905 -71.9682 16.0917 103.12 GPRESSURE: 3096000 -78.3862 -57.6614 -31.6688 -0.554835 252.102 11.5259 -142.837 -36.1258 76.8996 PRESSAVG: 3096000 8.42592 -5.61738 -6.1011 -5.61732 -10.6768 -27.949 -6.10111 -27.949 -7.80373 GPRESSAVG: 3096000 8.5919 -5.99788 -6.24739 -5.19028 -10.6201 -28.1601 -6.12205 -27.6423 -7.89242 TIMING: 3096000 CPU: 8074.94, 0.00257954/step Wall: 8074.94, 0.00257954/step, 4.94699 hours remaining, 211.257812 MB of memory in use. ENERGY: 3096000 616.5659 1761.9357 1716.5407 94.5710 -212377.1177 18202.4335 0.0000 0.0000 34525.5848 -155459.4861 299.4238 -189985.0709 -155358.5647 299.2600 53.6626 83.5384 559420.3461 -3.3515 -3.3069 LDB: ============= START OF LOAD BALANCING ============== 8078.98 LDB: ============== END OF LOAD BALANCING =============== 8078.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8078.98 LDB: ============= START OF LOAD BALANCING ============== 8079.24 LDB: Largest compute 5795 load 0.024870 is 20.9% of average load 0.119063 LDB: Average compute 0.001353 is 1.1% of average load 0.119063 LDB: TIME 8079.24 LOAD: AVG 0.119063 MAX 0.163523 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 8079.24 LOAD: AVG 0.119063 MAX 0.163523 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 8079.24 LOAD: AVG 0.119063 MAX 0.163523 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: ============== END OF LOAD BALANCING =============== 8079.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8079.25 PRESSURE: 3097000 -78.8718 72.4287 54.225 72.4289 -50.5477 177.038 54.2251 177.04 17.0723 GPRESSURE: 3097000 -92.0488 133.607 -2.53256 -12.8524 46.1234 178.083 40.9882 228.326 17.2091 PRESSAVG: 3097000 0.893886 -16.118 -30.1163 -16.118 -14.9528 8.9471 -30.1163 8.94706 26.9938 GPRESSAVG: 3097000 0.928124 -15.8329 -30.1152 -16.1921 -14.9929 9.05245 -30.5666 9.44402 27.0514 TIMING: 3097000 CPU: 8077.52, 0.00257595/step Wall: 8077.52, 0.00257595/step, 4.93938 hours remaining, 211.257812 MB of memory in use. ENERGY: 3097000 587.7288 1750.2292 1717.2434 97.3625 -212353.5577 18188.5909 0.0000 0.0000 34614.6075 -155397.7953 300.1958 -190012.4028 -155303.1915 298.6570 -37.4491 -9.5721 561429.7290 4.3116 4.3289 PRESSURE: 3098000 -195.691 -209.16 89.3212 -209.159 -187.211 -125.756 89.3206 -125.756 17.6338 GPRESSURE: 3098000 -129.622 -226.61 109.025 -197.458 -162.109 -77.5891 52.6972 -194.511 15.2744 PRESSAVG: 3098000 -25.2293 48.136 13.3543 48.136 10.93 24.1849 13.3543 24.1849 0.647053 GPRESSAVG: 3098000 -25.1632 47.879 12.6739 47.8342 11.0706 23.7159 14.011 24.215 0.450073 TIMING: 3098000 CPU: 8080.08, 0.00256514/step Wall: 8080.08, 0.00256514/step, 4.91794 hours remaining, 211.460938 MB of memory in use. ENERGY: 3098000 650.8157 1725.1103 1716.1740 101.5479 -212400.5741 18296.3184 0.0000 0.0000 34458.3791 -155452.2287 298.8409 -189910.6078 -155359.2435 299.0790 -121.7559 -92.1523 562456.8291 -4.5507 -4.5475 PRESSURE: 3099000 -165.406 32.3611 -29.812 32.3616 -43.4589 219.509 -29.811 219.51 -193.212 GPRESSURE: 3099000 -119.256 87.1191 26.8679 58.6087 -25.0537 173.544 -71.3955 325.735 -152.4 PRESSAVG: 3099000 15.294 25.1076 1.69931 25.1076 6.64953 -1.98029 1.69936 -1.98029 -22.0062 GPRESSAVG: 3099000 14.7844 25.2745 2.03996 25.2988 6.96464 -1.65187 1.00291 -1.90901 -21.9148 TIMING: 3099000 CPU: 8082.65, 0.0025674/step Wall: 8082.65, 0.0025674/step, 4.92157 hours remaining, 211.460938 MB of memory in use. ENERGY: 3099000 631.6037 1853.1344 1722.5381 102.8403 -212292.4144 18119.0352 0.0000 0.0000 34431.5240 -155431.7388 298.6080 -189863.2628 -155340.0541 299.1069 -134.0255 -98.9035 561937.9874 -0.0209 -0.0552 PRESSURE: 3100000 55.8914 -56.1438 71.4879 -56.1429 -131.655 -113.55 71.4873 -113.55 -38.2764 GPRESSURE: 3100000 91.8521 -124.032 24.0567 -102.673 -146.617 -19.8927 15.482 -171.184 32.483 PRESSAVG: 3100000 41.9386 -0.454105 17.6022 -0.45415 5.63268 56.0465 17.6022 56.0466 -36.0646 GPRESSAVG: 3100000 42.0827 -0.057826 17.4185 -0.525627 5.55837 55.7965 17.8765 55.9283 -35.9805 TIMING: 3100000 CPU: 8085.21, 0.00256035/step Wall: 8085.21, 0.00256035/step, 4.90734 hours remaining, 211.460938 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: 3100000 591.4079 1731.7298 1735.8444 107.6649 -212035.1521 18109.7285 0.0000 0.0000 34429.8635 -155328.9132 298.5936 -189758.7767 -155229.5391 299.3372 -38.0133 -7.4273 562112.3388 3.8356 3.8869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100000 WRITING COORDINATES TO DCD FILE MD.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 ============== 8089.32 LDB: ============== END OF LOAD BALANCING =============== 8089.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8089.33 LDB: ============= START OF LOAD BALANCING ============== 8089.58 LDB: Largest compute 5795 load 0.024386 is 20.5% of average load 0.119075 LDB: Average compute 0.001349 is 1.1% of average load 0.119075 LDB: TIME 8089.59 LOAD: AVG 0.119075 MAX 0.161735 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.059 MB LDB: TIME 8089.59 LOAD: AVG 0.119075 MAX 0.161735 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.059 MB LDB: TIME 8089.59 LOAD: AVG 0.119075 MAX 0.161735 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.059 MB LDB: ============== END OF LOAD BALANCING =============== 8089.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8089.59 PRESSURE: 3101000 -294.361 -27.8409 -50.3083 -27.8418 74.4901 -44.7063 -50.3086 -44.7068 -193.645 GPRESSURE: 3101000 -219.238 -3.7979 -131.433 -24.6727 68.1938 -0.419679 -86.3562 -80.7214 -160.627 PRESSAVG: 3101000 8.32355 10.1548 6.85442 10.1548 -19.8427 6.30065 6.85441 6.30064 14.6432 GPRESSAVG: 3101000 8.45237 10.1813 6.71317 9.96391 -19.969 6.42208 6.03239 6.13542 14.586 TIMING: 3101000 CPU: 8087.87, 0.00265247/step Wall: 8087.87, 0.00265247/step, 5.08315 hours remaining, 214.140625 MB of memory in use. ENERGY: 3101000 604.8073 1775.0924 1722.1055 93.8430 -211769.7031 17977.1430 0.0000 0.0000 34524.3498 -155072.3621 299.4131 -189596.7119 -154982.0256 299.7244 -137.8386 -103.8905 561815.1277 1.0414 1.0231 PRESSURE: 3102000 115.42 -55.184 36.2227 -55.1836 6.08072 182.936 36.2227 182.935 93.3222 GPRESSURE: 3102000 110.301 -62.2116 60.1313 -15.2924 59.614 51.3355 38.408 256.15 139.196 PRESSAVG: 3102000 4.07042 7.0771 9.79618 7.07712 -7.38974 -2.01407 9.79618 -2.0141 6.14655 GPRESSAVG: 3102000 4.06407 7.16606 9.60777 7.12428 -7.53069 -2.31709 11.1485 -1.82941 6.48858 TIMING: 3102000 CPU: 8090.43, 0.00256437/step Wall: 8090.43, 0.00256437/step, 4.91362 hours remaining, 214.339844 MB of memory in use. ENERGY: 3102000 604.3420 1747.3110 1726.3584 104.6664 -211945.3943 18157.2715 0.0000 0.0000 34413.8731 -155191.5719 298.4550 -189605.4450 -155096.7852 299.3505 71.6076 103.0367 562295.2543 0.9424 1.0073 PRESSURE: 3103000 161.19 26.4708 -84.2927 26.4703 56.9864 28.2405 -84.2931 28.2411 177.676 GPRESSURE: 3103000 199.567 -32.9026 -76.9276 79.0954 116.231 150.006 -42.6608 -127.004 185.106 PRESSAVG: 3103000 -10.6811 10.7239 0.80712 10.7239 5.22488 46.1039 0.807117 46.1039 10.2838 GPRESSAVG: 3103000 -10.5885 10.7462 1.08611 10.6803 5.28742 46.3032 0.594782 45.692 10.4028 TIMING: 3103000 CPU: 8093, 0.00257182/step Wall: 8093, 0.00257182/step, 4.92719 hours remaining, 214.339844 MB of memory in use. ENERGY: 3103000 583.1420 1786.4600 1740.5113 105.2824 -212864.4832 18537.2641 0.0000 0.0000 34516.1819 -155595.6414 299.3422 -190111.8233 -155501.7268 299.8160 131.9509 166.9683 560818.2627 1.6092 1.7006 PRESSURE: 3104000 117.223 80.3472 -78.216 80.3464 -227.642 30.0026 -78.2147 30.0018 -199.391 GPRESSURE: 3104000 139.924 79.791 -83.2788 69.3068 -154.343 -65.1808 -95.1881 74.5153 -200.645 PRESSAVG: 3104000 12.9954 20.9977 6.2707 20.9977 20.6215 -17.2327 6.27069 -17.2327 -14.1182 GPRESSAVG: 3104000 12.9802 20.8692 6.4261 21.5133 21.1211 -17.2879 5.85825 -16.9976 -14.1337 TIMING: 3104000 CPU: 8095.57, 0.00256794/step Wall: 8095.57, 0.00256794/step, 4.91902 hours remaining, 214.339844 MB of memory in use. ENERGY: 3104000 608.1797 1764.1920 1754.1389 101.2929 -212057.9655 18021.9208 0.0000 0.0000 34433.7293 -155374.5119 298.6272 -189808.2412 -155277.5044 298.5346 -103.2700 -71.6880 561147.4357 6.4996 6.6559 LDB: ============= START OF LOAD BALANCING ============== 8099.6 LDB: ============== END OF LOAD BALANCING =============== 8099.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8099.61 LDB: ============= START OF LOAD BALANCING ============== 8099.86 LDB: Largest compute 5795 load 0.023910 is 20.1% of average load 0.119057 LDB: Average compute 0.001346 is 1.1% of average load 0.119057 LDB: TIME 8099.87 LOAD: AVG 0.119057 MAX 0.1613 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.605 MB LDB: TIME 8099.87 LOAD: AVG 0.119057 MAX 0.1613 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: TIME 8099.87 LOAD: AVG 0.119057 MAX 0.1613 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: ============== END OF LOAD BALANCING =============== 8099.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8099.87 PRESSURE: 3105000 -235.272 35.5501 12.0184 35.5505 -98.0452 34.379 12.0191 34.3777 -87.3201 GPRESSURE: 3105000 -202.406 40.5399 -26.5878 57.8938 -121.77 -15.2717 45.5817 29.3962 2.44107 PRESSAVG: 3105000 23.5358 0.695811 -5.59004 0.69579 -38.2507 13.0056 -5.59009 13.0056 34.2251 GPRESSAVG: 3105000 23.7826 0.70755 -5.77296 0.611376 -38.3603 13.183 -5.43082 13.0585 34.3312 TIMING: 3105000 CPU: 8098.16, 0.00258664/step Wall: 8098.16, 0.00258664/step, 4.95413 hours remaining, 211.695312 MB of memory in use. ENERGY: 3105000 639.0500 1778.4897 1736.0113 102.8183 -212427.9280 18143.5758 0.0000 0.0000 34789.2889 -155238.6940 301.7108 -190027.9829 -155147.4681 298.9628 -140.2125 -107.2451 561488.2240 6.5034 6.5845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3105000 WRITING COORDINATES TO DCD FILE MD.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 19.2682 11.623 54.0668 11.6234 -75.7787 7.07278 54.0661 7.07262 -152.127 GPRESSURE: 3106000 51.3291 -52.4901 38.8381 61.2392 -22.3212 -29.2009 61.6946 138.07 -154.702 PRESSAVG: 3106000 57.4067 6.81702 16.4563 6.81701 -23.0571 14.9421 16.4563 14.9421 -8.13059 GPRESSAVG: 3106000 57.3194 6.62809 16.2396 7.14761 -22.9866 14.8628 16.4227 14.5827 -7.98627 TIMING: 3106000 CPU: 8100.79, 0.00263019/step Wall: 8100.79, 0.00263019/step, 5.03682 hours remaining, 211.898438 MB of memory in use. ENERGY: 3106000 603.5852 1764.8442 1733.2563 101.7192 -211871.7918 17967.9073 0.0000 0.0000 34506.3506 -155194.1290 299.2570 -189700.4796 -155099.4152 299.8102 -69.5459 -41.8980 561999.0578 8.7397 8.7822 PRESSURE: 3107000 179.026 4.44708 155.025 4.44697 -138.312 84.8036 155.025 84.8043 23.1347 GPRESSURE: 3107000 215.347 43.4279 294.044 -3.32978 -100.566 9.16975 52.8859 127.614 32.0283 PRESSAVG: 3107000 17.429 9.84013 28.1757 9.84011 -15.4912 1.73182 28.1757 1.73184 4.63663 GPRESSAVG: 3107000 17.1727 9.61991 28.5902 9.69139 -15.4197 1.55944 27.6265 1.73771 4.51532 TIMING: 3107000 CPU: 8103.36, 0.0025741/step Wall: 8103.36, 0.0025741/step, 4.92869 hours remaining, 211.898438 MB of memory in use. ENERGY: 3107000 608.7136 1756.5770 1728.9365 98.4310 -212076.6998 18296.5462 0.0000 0.0000 34507.7329 -155079.7625 299.2690 -189587.4955 -154993.2380 300.1016 21.2829 48.9365 563557.8604 2.1915 2.0895 PRESSURE: 3108000 44.878 -127.594 65.7872 -127.593 -17.7982 -161.219 65.7885 -161.219 -15.773 GPRESSURE: 3108000 41.5054 -124.269 32.0541 -89.038 11.7739 -227.047 70.777 -98.6421 55.422 PRESSAVG: 3108000 35.8153 5.71944 -0.280554 5.71947 -27.8056 0.315015 -0.280561 0.314994 -7.57692 GPRESSAVG: 3108000 35.8721 5.88692 -0.510541 5.4401 -27.8355 0.108683 0.186547 0.613333 -7.62607 TIMING: 3108000 CPU: 8105.93, 0.0025729/step Wall: 8105.93, 0.0025729/step, 4.92567 hours remaining, 211.898438 MB of memory in use. ENERGY: 3108000 591.2457 1770.4784 1713.8252 96.8505 -212350.7321 18309.3841 0.0000 0.0000 34546.0179 -155322.9303 299.6010 -189868.9482 -155230.7483 299.5233 3.7689 36.2338 561181.7221 0.1443 0.1368 LDB: ============= START OF LOAD BALANCING ============== 8109.97 LDB: ============== END OF LOAD BALANCING =============== 8109.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8109.97 LDB: ============= START OF LOAD BALANCING ============== 8110.23 LDB: Largest compute 5795 load 0.023113 is 19.4% of average load 0.119059 LDB: Average compute 0.001345 is 1.1% of average load 0.119059 LDB: TIME 8110.23 LOAD: AVG 0.119059 MAX 0.162703 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.379 MB LDB: TIME 8110.24 LOAD: AVG 0.119059 MAX 0.162703 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: TIME 8110.24 LOAD: AVG 0.119059 MAX 0.162703 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: ============== END OF LOAD BALANCING =============== 8110.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8110.24 PRESSURE: 3109000 -155.389 -101.531 -81.6164 -101.53 -56.2023 146.04 -81.6167 146.042 -351.359 GPRESSURE: 3109000 -145.699 -66.0706 -85.6618 -61.759 -37.1183 109.551 -42.4568 208.008 -294.456 PRESSAVG: 3109000 7.89355 -10.7411 13.3797 -10.741 -29.6331 -9.91256 13.3797 -9.91258 28.1861 GPRESSAVG: 3109000 8.02617 -10.7452 13.257 -10.7022 -29.5724 -9.98593 13.8116 -10.1018 27.8788 TIMING: 3109000 CPU: 8108.52, 0.00258374/step Wall: 8108.52, 0.00258374/step, 4.94572 hours remaining, 213.058594 MB of memory in use. ENERGY: 3109000 588.3574 1787.7456 1738.4873 99.4976 -211895.2266 17815.6431 0.0000 0.0000 34450.5256 -155414.9701 298.7728 -189865.4957 -155325.7904 299.5405 -187.6500 -159.0913 560959.2398 2.1489 2.1109 PRESSURE: 3110000 83.4798 -21.8175 111.252 -21.8172 -211.716 93.5216 111.252 93.5199 -163.961 GPRESSURE: 3110000 54.8365 37.7227 97.3364 -75.0648 -126.718 35.3663 84.8108 110.07 -127.328 PRESSAVG: 3110000 -8.8957 -5.21625 19.145 -5.21623 8.65913 21.7366 19.145 21.7366 -1.44857 GPRESSAVG: 3110000 -9.08299 -4.94263 19.1836 -5.5717 8.71375 22.1426 18.8632 21.8084 -1.58313 TIMING: 3110000 CPU: 8111.09, 0.00256855/step Wall: 8111.09, 0.00256855/step, 4.91591 hours remaining, 213.058594 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: 3110000 607.0356 1738.3968 1733.7363 105.8695 -212399.2744 18264.4433 0.0000 0.0000 34640.8938 -155308.8990 300.4238 -189949.7928 -155224.0280 299.1874 -97.3992 -66.4032 563111.0539 -0.5617 -0.6508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3110000 WRITING COORDINATES TO DCD FILE MD.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 -168.195 -55.1687 -141.702 -55.1682 194.92 78.5224 -141.702 78.5243 525.42 GPRESSURE: 3111000 -137.275 -130.22 -135.023 -16.7198 247.088 49.6066 -125.492 33.9808 529.816 PRESSAVG: 3111000 28.9653 2.6402 -6.56441 2.64021 -4.80415 5.9101 -6.56443 5.91012 -4.9183 GPRESSAVG: 3111000 29.2024 2.6861 -6.55574 2.94284 -5.06737 5.5424 -6.56313 6.1375 -4.72149 TIMING: 3111000 CPU: 8113.68, 0.00259513/step Wall: 8113.68, 0.00259513/step, 4.96608 hours remaining, 213.058594 MB of memory in use. ENERGY: 3111000 570.4891 1769.7118 1757.5911 85.1036 -212332.2697 18453.9505 0.0000 0.0000 34686.8981 -155008.5256 300.8228 -189695.4236 -154916.4827 300.2489 184.0482 213.2100 560973.4385 6.4143 6.4712 PRESSURE: 3112000 152.756 77.8525 100.472 77.8539 -298.972 -115.864 100.472 -115.863 310.017 GPRESSURE: 3112000 135.6 97.4671 159.75 149.91 -248.184 -57.0413 120.197 -77.9052 372.718 PRESSAVG: 3112000 -20.3071 2.11704 -13.4526 2.11702 0.780937 0.151921 -13.4526 0.151946 21.7258 GPRESSAVG: 3112000 -20.5706 2.1441 -13.5328 2.23571 1.15567 0.06967 -13.4029 0.201216 21.5182 TIMING: 3112000 CPU: 8116.24, 0.00256309/step Wall: 8116.24, 0.00256309/step, 4.90404 hours remaining, 213.058594 MB of memory in use. ENERGY: 3112000 561.6985 1802.6997 1740.6219 115.4200 -211742.8723 18052.9818 0.0000 0.0000 34513.1507 -154956.2996 299.3159 -189469.4504 -154868.2624 300.7308 54.6005 86.7112 561089.3802 0.7332 0.7011 LDB: ============= START OF LOAD BALANCING ============== 8120.28 LDB: ============== END OF LOAD BALANCING =============== 8120.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8120.28 LDB: ============= START OF LOAD BALANCING ============== 8120.54 LDB: Largest compute 5795 load 0.022530 is 18.9% of average load 0.119068 LDB: Average compute 0.001343 is 1.1% of average load 0.119068 LDB: TIME 8120.54 LOAD: AVG 0.119068 MAX 0.161316 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.031 MB LDB: TIME 8120.54 LOAD: AVG 0.119068 MAX 0.161316 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: TIME 8120.54 LOAD: AVG 0.119068 MAX 0.161316 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: ============== END OF LOAD BALANCING =============== 8120.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8120.55 PRESSURE: 3113000 165.663 -41.0096 -28.2398 -41.0096 62.7841 -39.3874 -28.2404 -39.387 94.3032 GPRESSURE: 3113000 227.635 26.1014 37.3546 -11.9665 81.2612 -80.2939 -43.0883 -41.5328 95.0615 PRESSAVG: 3113000 3.47601 -12.2623 53.3169 -12.2623 -9.28708 3.52205 53.3169 3.52208 7.15947 GPRESSAVG: 3113000 3.29741 -11.8736 53.2973 -12.2833 -9.26983 3.38535 53.087 3.91165 7.30907 TIMING: 3113000 CPU: 8118.82, 0.00257962/step Wall: 8118.82, 0.00257962/step, 4.93496 hours remaining, 211.312500 MB of memory in use. ENERGY: 3113000 602.6748 1782.7148 1768.9547 115.3225 -212496.9800 18402.6431 0.0000 0.0000 34745.4924 -155079.1777 301.3309 -189824.6701 -154976.3829 300.5803 107.5834 134.6525 560658.1348 0.4495 0.4455 PRESSURE: 3114000 -142.684 9.95921 -27.5506 9.95951 2.71246 -71.0907 -27.5506 -71.0906 -329.214 GPRESSURE: 3114000 -83.6092 18.6601 45.0567 43.6531 -8.47141 -90.6416 -91.19 -29.0792 -294.63 PRESSAVG: 3114000 -0.810098 -14.6738 -3.91464 -14.6738 7.19999 23.9558 -3.91464 23.9558 12.9084 GPRESSAVG: 3114000 -0.366064 -14.9103 -3.68789 -14.6456 6.83697 23.7865 -3.64415 23.851 12.8738 TIMING: 3114000 CPU: 8121.39, 0.00256835/step Wall: 8121.39, 0.00256835/step, 4.91268 hours remaining, 211.511719 MB of memory in use. ENERGY: 3114000 597.6994 1815.8494 1740.3562 93.6445 -211921.8441 18193.8439 0.0000 0.0000 34517.3531 -154963.0976 299.3524 -189480.4507 -154863.4334 300.0202 -156.3953 -128.9037 564371.7669 6.4328 6.4482 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3115000 WRITING COORDINATES TO RESTART FILE AT STEP 3115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3115000 -81.8916 -22.7924 -105.873 -22.7922 405.646 -9.89472 -105.872 -9.89357 -87.4959 GPRESSURE: 3115000 -62.2144 15.0373 -115.365 -63.6166 470.574 18.6658 -107.845 85.1022 -76.7647 PRESSAVG: 3115000 -3.11563 -8.79651 6.21965 -8.79648 11.4405 5.11516 6.21963 5.11524 -25.037 GPRESSAVG: 3115000 -3.60291 -8.73401 5.92139 -8.7179 11.5114 5.81687 6.50225 4.78512 -24.9177 TIMING: 3115000 CPU: 8124.02, 0.00262764/step Wall: 8124.02, 0.00262764/step, 5.02537 hours remaining, 211.511719 MB of memory in use. ENERGY: 3115000 603.8471 1779.9908 1719.3619 101.1988 -212237.5618 18476.9832 0.0000 0.0000 34406.2494 -155149.9306 298.3888 -189556.1800 -155062.0396 300.0817 78.7529 110.5316 561931.2487 -5.5707 -5.6697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3115000 PRESSURE: 3116000 -320.163 -137.52 -40.8 -137.521 -152.004 -13.1268 -40.8 -13.1263 -115.805 GPRESSURE: 3116000 -247.555 -122.349 -28.3979 -112.48 -73.6269 -65.2961 2.05831 38.5723 -167.632 PRESSAVG: 3116000 -16.089 5.57887 -24.1692 5.57888 26.7197 3.90246 -24.1692 3.90246 -2.84728 GPRESSAVG: 3116000 -16.1385 5.30414 -24.0793 5.73431 26.947 3.64767 -24.2088 4.31134 -3.23455 TIMING: 3116000 CPU: 8126.58, 0.0025637/step Wall: 8126.58, 0.0025637/step, 4.90237 hours remaining, 211.511719 MB of memory in use. ENERGY: 3116000 626.8204 1844.7474 1764.6619 105.0585 -211786.1119 17888.4849 0.0000 0.0000 34498.7908 -155057.5481 299.1914 -189556.3388 -154957.2448 299.9260 -195.9907 -162.9380 563471.0890 2.5945 2.5247 LDB: ============= START OF LOAD BALANCING ============== 8130.61 LDB: ============== END OF LOAD BALANCING =============== 8130.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8130.62 LDB: ============= START OF LOAD BALANCING ============== 8130.87 LDB: Largest compute 5795 load 0.021997 is 18.5% of average load 0.119043 LDB: Average compute 0.001341 is 1.1% of average load 0.119043 LDB: TIME 8130.88 LOAD: AVG 0.119043 MAX 0.162023 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.828 MB LDB: TIME 8130.88 LOAD: AVG 0.119043 MAX 0.162023 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: TIME 8130.88 LOAD: AVG 0.119043 MAX 0.162023 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8130.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8130.88 PRESSURE: 3117000 -119.319 28.7116 31.5315 28.7126 189.41 -94.5153 31.5311 -94.5151 -6.80288 GPRESSURE: 3117000 -35.7978 -18.1344 13.0784 -1.68438 171.732 -54.6385 116.106 -136.326 32.6719 PRESSAVG: 3117000 1.72115 -11.3184 -14.8527 -11.3185 13.0542 -11.4431 -14.8526 -11.4431 -6.30326 GPRESSAVG: 3117000 1.8121 -11.4278 -14.7474 -11.4007 12.6576 -11.5825 -15.0467 -11.4328 -6.10146 TIMING: 3117000 CPU: 8129.15, 0.00256745/step Wall: 8129.15, 0.00256745/step, 4.90882 hours remaining, 211.515625 MB of memory in use. ENERGY: 3117000 580.2639 1777.5230 1751.1836 95.3056 -211911.8520 18132.7264 0.0000 0.0000 34544.4203 -155030.4292 299.5871 -189574.8496 -154932.6787 300.0462 21.0962 56.2021 562585.8593 2.8240 2.7894 PRESSURE: 3118000 -250.198 92.559 60.1409 92.5593 -244.953 9.45469 60.1426 9.4554 32.9044 GPRESSURE: 3118000 -168.549 84.3877 105.553 137.184 -240.765 14.4679 22.7413 -15.0141 43.8823 PRESSAVG: 3118000 -10.0707 -0.00468376 18.9147 -0.00469233 -33.0123 5.00284 18.9146 5.00283 32.3677 GPRESSAVG: 3118000 -10.1504 -0.0757453 18.6977 0.11102 -32.7206 4.37874 19.3158 4.95718 32.3295 TIMING: 3118000 CPU: 8131.71, 0.00255776/step Wall: 8131.71, 0.00255776/step, 4.88958 hours remaining, 211.714844 MB of memory in use. ENERGY: 3118000 588.3421 1773.6785 1740.3082 106.1344 -211874.4471 17868.8127 0.0000 0.0000 34527.0144 -155270.1568 299.4362 -189797.1712 -155184.4882 299.7361 -154.0823 -121.8106 562823.1634 -3.5717 -3.5138 PRESSURE: 3119000 -177.265 -21.125 -0.595472 -21.1242 -120.606 -102.559 -0.595289 -102.559 -112.808 GPRESSURE: 3119000 -143.243 8.25003 2.10317 -45.5416 -79.5188 -111.008 -68.402 -152.29 -79.9576 PRESSAVG: 3119000 0.162456 -21.1343 -20.4347 -21.1343 18.2213 -9.09755 -20.4347 -9.09761 -26.7264 GPRESSAVG: 3119000 0.253472 -21.0626 -20.2191 -21.3714 18.27 -9.10342 -20.5832 -9.05877 -26.5535 TIMING: 3119000 CPU: 8134.27, 0.00256003/step Wall: 8134.27, 0.00256003/step, 4.89322 hours remaining, 211.714844 MB of memory in use. ENERGY: 3119000 601.2031 1788.6788 1744.2557 108.0063 -212013.9230 18087.3665 0.0000 0.0000 34607.8442 -155076.5685 300.1372 -189684.4127 -154982.6687 300.4041 -136.8932 -100.9065 563273.8582 -2.7809 -2.6767 PRESSURE: 3120000 -308.311 80.1421 80.7679 80.1423 -38.1522 61.0903 80.7676 61.0893 -154.095 GPRESSURE: 3120000 -253.556 71.9016 38.5437 39.5543 -40.5906 51.377 46.6021 35.4461 -104.879 PRESSAVG: 3120000 -11.8452 -9.81506 8.17928 -9.81507 -11.5441 -10.5929 8.17928 -10.5929 26.6314 GPRESSAVG: 3120000 -11.9985 -9.96624 8.07538 -9.71142 -11.5969 -9.91765 8.02154 -10.6371 26.812 TIMING: 3120000 CPU: 8136.83, 0.00256138/step Wall: 8136.83, 0.00256138/step, 4.89507 hours remaining, 211.714844 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: 3120000 596.4859 1815.2943 1744.8668 108.4436 -211890.4236 18012.6429 0.0000 0.0000 34412.8323 -155199.8577 298.4459 -189612.6900 -155110.0540 299.4008 -166.8527 -133.0085 561180.4966 1.0807 1.0722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3120000 WRITING VELOCITIES TO RESTART FILE AT STEP 3120000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3120000 WRITING COORDINATES TO RESTART FILE AT STEP 3120000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 8140.9 LDB: ============== END OF LOAD BALANCING =============== 8140.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8140.9 LDB: ============= START OF LOAD BALANCING ============== 8141.16 LDB: Largest compute 5795 load 0.022697 is 19.0% of average load 0.119150 LDB: Average compute 0.001344 is 1.1% of average load 0.119150 LDB: TIME 8141.16 LOAD: AVG 0.11915 MAX 0.163415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 8141.16 LOAD: AVG 0.11915 MAX 0.163415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 8141.16 LOAD: AVG 0.11915 MAX 0.163415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8141.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8141.17 PRESSURE: 3121000 -123.253 58.2273 -14.3139 58.2256 -217.759 -120.97 -14.3135 -120.97 -167.879 GPRESSURE: 3121000 -118.284 -28.9988 7.85811 71.8077 -177.381 -133.487 -27.4852 -186.788 -119.688 PRESSAVG: 3121000 -29.6697 35.1104 8.08384 35.1104 19.263 -0.0149016 8.08388 -0.0149228 0.973038 GPRESSAVG: 3121000 -29.4839 34.9932 8.74003 35.6076 19.1077 -0.211981 7.83777 0.115832 0.809731 TIMING: 3121000 CPU: 8139.44, 0.00261438/step Wall: 8139.44, 0.00261438/step, 4.99564 hours remaining, 212.285156 MB of memory in use. ENERGY: 3121000 588.0299 1853.7812 1726.0457 111.3478 -211900.3820 17946.0072 0.0000 0.0000 34285.7402 -155389.4300 297.3437 -189675.1702 -155294.1801 299.5847 -169.6301 -138.4510 563923.5865 -3.1446 -3.1888 PRESSURE: 3122000 2.47437 -98.6363 -47.3906 -98.6373 79.223 232.686 -47.3912 232.686 61.9143 GPRESSURE: 3122000 18.0666 -65.2459 -23.3237 -45.4674 126.702 165.044 -2.0543 168.949 102.815 PRESSAVG: 3122000 30.3251 -15.6982 -2.36269 -15.6983 -9.90303 -19.901 -2.36267 -19.901 -29.6604 GPRESSAVG: 3122000 30.4986 -14.9314 -2.32763 -16.153 -9.7028 -19.3154 -2.34227 -20.4386 -29.6874 TIMING: 3122000 CPU: 8142.01, 0.0025639/step Wall: 8142.01, 0.0025639/step, 4.89847 hours remaining, 212.285156 MB of memory in use. ENERGY: 3122000 597.5188 1752.0664 1763.8020 78.8356 -212683.7305 18502.9225 0.0000 0.0000 34459.6081 -155528.9771 298.8516 -189988.5852 -155438.9946 298.7577 47.8706 82.5278 562102.2607 -3.0794 -2.9639 PRESSURE: 3123000 57.9128 241.915 27.3597 241.914 147.071 90.557 27.3606 90.5578 -136.496 GPRESSURE: 3123000 84.3526 214.771 23.8609 251.976 165.195 36.8016 51.8119 74.0724 -103.669 PRESSAVG: 3123000 -6.68914 -5.34951 14.7248 -5.34955 21.7803 4.42148 14.7248 4.42147 -1.00721 GPRESSAVG: 3123000 -6.57559 -5.234 14.5202 -5.54057 21.6146 3.72989 14.8226 4.85244 -0.875231 TIMING: 3123000 CPU: 8144.57, 0.00256547/step Wall: 8144.57, 0.00256547/step, 4.90075 hours remaining, 212.285156 MB of memory in use. ENERGY: 3123000 607.0819 1863.7147 1731.1703 106.8391 -212275.7249 18329.3891 0.0000 0.0000 34601.9853 -155035.5445 300.0864 -189637.5298 -154936.7711 299.3290 22.8293 48.6262 562403.8036 4.6947 4.7212 PRESSURE: 3124000 185.583 53.6078 45.4688 53.6081 -60.477 18.4283 45.4683 18.4273 162.854 GPRESSURE: 3124000 205.362 85.2554 122.353 20.1538 -23.1443 11.3315 -27.1421 34.46 199.449 PRESSAVG: 3124000 -5.19395 -1.19273 52.7478 -1.19273 -6.6643 13.7644 52.7477 13.7644 17.9187 GPRESSAVG: 3124000 -5.34755 -1.59611 52.6282 -0.521738 -6.37989 13.6609 52.3318 13.8193 17.6856 TIMING: 3124000 CPU: 8147.14, 0.00256683/step Wall: 8147.14, 0.00256683/step, 4.90264 hours remaining, 212.285156 MB of memory in use. ENERGY: 3124000 620.8069 1858.4638 1756.4946 104.6466 -212062.9260 18224.6554 0.0000 0.0000 34602.5092 -154895.3493 300.0909 -189497.8585 -154802.8785 300.5385 95.9867 127.2222 560349.3577 2.0202 1.9860 LDB: ============= START OF LOAD BALANCING ============== 8151.18 LDB: ============== END OF LOAD BALANCING =============== 8151.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8151.18 LDB: ============= START OF LOAD BALANCING ============== 8151.44 LDB: Largest compute 5795 load 0.023188 is 19.5% of average load 0.119042 LDB: Average compute 0.001338 is 1.1% of average load 0.119042 LDB: TIME 8151.44 LOAD: AVG 0.119042 MAX 0.16341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.855 MB LDB: TIME 8151.44 LOAD: AVG 0.119042 MAX 0.16341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: TIME 8151.44 LOAD: AVG 0.119042 MAX 0.16341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8151.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8151.45 PRESSURE: 3125000 -21.3334 -111.325 53.5895 -111.325 -42.4001 55.6252 53.59 55.6262 42.277 GPRESSURE: 3125000 37.687 -21.3644 13.2613 -107.138 -5.51619 97.8706 38.8693 -34.2429 46.3841 PRESSAVG: 3125000 -3.77326 19.9849 6.0856 19.9849 0.514639 -8.5638 6.08562 -8.5638 -5.16666 GPRESSAVG: 3125000 -3.92016 20.322 6.03159 19.9331 0.291577 -8.46019 6.61724 -8.78712 -4.8748 TIMING: 3125000 CPU: 8149.73, 0.00258567/step Wall: 8149.73, 0.00258567/step, 4.93792 hours remaining, 213.691406 MB of memory in use. ENERGY: 3125000 617.6391 1775.6758 1745.9625 102.6873 -212147.9432 18246.8237 0.0000 0.0000 34423.4166 -155235.7381 298.5377 -189659.1547 -155146.1592 300.7859 -7.1522 26.1850 562827.5475 -2.8084 -2.8345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3125000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3125000 WRITING COORDINATES TO RESTART FILE AT STEP 3125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3126000 -37.0372 -88.3771 366.237 -88.3776 82.3163 117.576 366.237 117.576 406.323 GPRESSURE: 3126000 -15.4547 -19.0415 355.02 -123.443 130.085 74.6726 440.803 197.277 431.244 PRESSAVG: 3126000 -3.43422 -10.8174 3.99874 -10.8174 -4.45816 29.7809 3.99873 29.7809 5.75203 GPRESSAVG: 3126000 -3.727 -10.8859 4.08718 -10.7325 -4.28277 29.8715 3.98056 29.8726 5.64694 TIMING: 3126000 CPU: 8152.3, 0.0025788/step Wall: 8152.3, 0.0025788/step, 4.92407 hours remaining, 213.703125 MB of memory in use. ENERGY: 3126000 594.3280 1803.2594 1748.0075 110.4594 -212166.1818 18289.1163 0.0000 0.0000 34425.1694 -155195.8416 298.5529 -189621.0111 -155105.5353 300.1193 150.5341 181.9582 560407.6060 -0.7134 -0.7876 PRESSURE: 3127000 -302.853 -84.6333 51.9274 -84.6322 -227.11 26.3934 51.9266 26.394 -205.082 GPRESSURE: 3127000 -248.639 -57.8261 -34.0555 -105.239 -203.411 58.9888 32.2866 78.0624 -195.241 PRESSAVG: 3127000 7.2215 -4.97939 18.9986 -4.97938 7.16387 13.925 18.9986 13.925 -28.4322 GPRESSAVG: 3127000 7.57216 -5.25671 18.8802 -5.26306 7.01346 14.1733 18.8901 13.8582 -28.3995 TIMING: 3127000 CPU: 8154.87, 0.00256258/step Wall: 8154.87, 0.00256258/step, 4.8924 hours remaining, 213.703125 MB of memory in use. ENERGY: 3127000 601.4168 1768.5292 1738.2197 105.7072 -211618.1596 17825.1352 0.0000 0.0000 34630.2299 -154948.9217 300.3313 -189579.1515 -154861.6829 299.3993 -245.0147 -215.7640 562895.3793 -4.6823 -4.6046 PRESSURE: 3128000 -85.4098 -126.916 -172.444 -126.916 43.5218 -12.049 -172.445 -12.0493 -18.244 GPRESSURE: 3128000 -39.8301 -116.303 -165.35 -57.533 53.2236 -16.057 -199.491 87.2502 11.6875 PRESSAVG: 3128000 10.0884 -19.5912 -4.83459 -19.5911 16.2024 25.3991 -4.83459 25.3991 -10.5553 GPRESSAVG: 3128000 10.0732 -19.5627 -5.15317 -19.6467 16.12 25.1881 -4.73241 24.5906 -10.5244 TIMING: 3128000 CPU: 8157.43, 0.00256736/step Wall: 8157.43, 0.00256736/step, 4.90081 hours remaining, 213.703125 MB of memory in use. ENERGY: 3128000 612.0979 1746.9116 1739.7546 111.7908 -212077.0579 18087.3211 0.0000 0.0000 34567.8411 -155211.3408 299.7902 -189779.1820 -155125.7229 299.8202 -20.0440 8.3603 561917.3270 5.2452 5.2230 LDB: ============= START OF LOAD BALANCING ============== 8161.47 LDB: ============== END OF LOAD BALANCING =============== 8161.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8161.47 LDB: ============= START OF LOAD BALANCING ============== 8161.73 LDB: Largest compute 5795 load 0.021135 is 17.8% of average load 0.119034 LDB: Average compute 0.001340 is 1.1% of average load 0.119034 LDB: TIME 8161.73 LOAD: AVG 0.119034 MAX 0.162295 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.445 MB LDB: TIME 8161.73 LOAD: AVG 0.119034 MAX 0.162295 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: TIME 8161.73 LOAD: AVG 0.119034 MAX 0.162295 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: ============== END OF LOAD BALANCING =============== 8161.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8161.74 PRESSURE: 3129000 -80.7201 -113.654 95.4386 -113.654 -80.5822 -202.082 95.4388 -202.083 -212.575 GPRESSURE: 3129000 -30.0139 -113.306 50.4747 -44.151 -59.2215 -227.789 100.113 -156.027 -184.669 PRESSAVG: 3129000 -38.5721 11.6014 -17.8199 11.6015 -1.86942 -3.86326 -17.8199 -3.86328 37.7456 GPRESSAVG: 3129000 -38.3596 12.12 -17.3822 11.5424 -2.07626 -3.74799 -17.788 -3.20251 37.7846 TIMING: 3129000 CPU: 8160.01, 0.00257305/step Wall: 8160.01, 0.00257305/step, 4.91095 hours remaining, 211.375000 MB of memory in use. ENERGY: 3129000 614.6158 1802.5522 1747.5092 111.6300 -212279.0954 18207.1977 0.0000 0.0000 34594.4386 -155201.1519 300.0209 -189795.5905 -155117.3426 299.4685 -124.6256 -91.3014 561812.6175 -0.8987 -0.8837 WRITING COORDINATES TO DCD FILE MD.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: 3130000 -275.991 -169.729 -104.049 -169.729 -107.766 -173.909 -104.05 -173.911 -317.989 GPRESSURE: 3130000 -268.543 -166.618 -161.465 -108.204 -82.3374 -169.09 -155.578 -99.894 -260.5 PRESSAVG: 3130000 -8.34759 -11.072 -13.3331 -11.072 19.3019 -14.8734 -13.3331 -14.8734 -3.39468 GPRESSAVG: 3130000 -8.42778 -11.633 -13.5775 -11.0502 19.4943 -14.9312 -13.3809 -15.1823 -3.39235 TIMING: 3130000 CPU: 8162.81, 0.00280663/step Wall: 8162.81, 0.00280663/step, 5.35598 hours remaining, 211.375000 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: 3130000 632.6108 1807.1927 1745.4144 98.5163 -212203.2204 17959.5301 0.0000 0.0000 34605.9533 -155354.0028 300.1208 -189959.9561 -155264.9897 298.9984 -233.9152 -203.7935 562216.4652 2.5199 2.5581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3130000 PRESSURE: 3131000 250.545 -94.3213 -125.567 -94.3214 55.5018 -46.9573 -125.566 -46.9575 27.0686 GPRESSURE: 3131000 241.861 -42.0462 -117.441 -168.603 96.3702 -149.619 -111.208 -37.541 87.0887 PRESSAVG: 3131000 8.34491 -22.7304 -18.9351 -22.7305 15.356 9.42904 -18.9351 9.4291 -35.1835 GPRESSAVG: 3131000 8.30043 -22.7836 -18.9159 -22.862 15.4538 9.61982 -18.9997 9.25549 -35.0314 TIMING: 3131000 CPU: 8165.38, 0.00256276/step Wall: 8165.38, 0.00256276/step, 4.88989 hours remaining, 211.375000 MB of memory in use. ENERGY: 3131000 586.3916 1779.4361 1736.3530 102.3055 -212357.8256 18396.6528 0.0000 0.0000 34487.9616 -155268.7250 299.0975 -189756.6865 -155179.3887 299.1158 111.0385 141.7732 559520.5056 -3.8275 -3.7590 PRESSURE: 3132000 -260.191 185.371 95.2489 185.372 94.8419 -125.916 95.2487 -125.915 -108.401 GPRESSURE: 3132000 -204.389 255.326 141.781 92.3242 129.472 -78.3667 39.5187 -144.752 -102.321 PRESSAVG: 3132000 10.355 18.2817 -9.10286 18.2817 -37.1024 17.6843 -9.10284 17.6843 11.3012 GPRESSAVG: 3132000 10.1737 18.3228 -9.44771 18.3689 -36.9102 17.2268 -9.18159 18.0098 11.1402 TIMING: 3132000 CPU: 8167.94, 0.00256286/step Wall: 8167.94, 0.00256286/step, 4.88937 hours remaining, 211.375000 MB of memory in use. ENERGY: 3132000 579.3644 1793.0286 1748.7342 121.4452 -212786.0681 18445.8385 0.0000 0.0000 34440.0002 -155657.6570 298.6815 -190097.6572 -155563.2260 298.9586 -91.2499 -59.0793 564168.9491 -5.1487 -5.1987 LDB: ============= START OF LOAD BALANCING ============== 8171.98 LDB: ============== END OF LOAD BALANCING =============== 8171.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8171.98 LDB: ============= START OF LOAD BALANCING ============== 8172.23 LDB: Largest compute 5795 load 0.022190 is 18.6% of average load 0.119004 LDB: Average compute 0.001341 is 1.1% of average load 0.119004 LDB: TIME 8172.24 LOAD: AVG 0.119004 MAX 0.165882 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.176 MB LDB: TIME 8172.24 LOAD: AVG 0.119004 MAX 0.165882 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.195 MB LDB: TIME 8172.24 LOAD: AVG 0.119004 MAX 0.165882 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8172.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8172.25 PRESSURE: 3133000 -159.727 -166.336 -82.3581 -166.336 -132.235 11.4191 -82.3565 11.4195 -76.8056 GPRESSURE: 3133000 -128.801 -102.284 -86.381 -169.252 -95.0508 20.5617 -15.7635 -2.1457 -46.9106 PRESSAVG: 3133000 -19.7343 4.41446 0.683038 4.41443 24.9285 -1.95017 0.683028 -1.95018 -5.35634 GPRESSAVG: 3133000 -19.5725 4.37279 0.737374 4.32977 24.7627 -1.60363 0.94526 -2.01669 -5.33484 TIMING: 3133000 CPU: 8170.52, 0.00258026/step Wall: 8170.52, 0.00258026/step, 4.92184 hours remaining, 212.210938 MB of memory in use. ENERGY: 3133000 565.3903 1752.7120 1761.8294 92.6076 -212182.5485 18072.9585 0.0000 0.0000 34506.1207 -155430.9299 299.2550 -189937.0506 -155333.9459 298.6794 -122.9227 -90.2540 562101.5314 -0.0540 -0.0482 PRESSURE: 3134000 69.6936 102.136 43.0359 102.136 -43.9488 22.0716 43.0347 22.0725 -112.656 GPRESSURE: 3134000 173.899 39.9375 172.599 158.669 -47.4812 119.409 -12.8296 -25.3416 -111.188 PRESSAVG: 3134000 46.6682 21.4818 1.43936 21.4817 -54.7803 -2.07373 1.43934 -2.07368 13.0763 GPRESSAVG: 3134000 46.633 21.7692 1.31403 21.5602 -54.7538 -2.16476 1.36266 -2.13551 13.0155 TIMING: 3134000 CPU: 8173.09, 0.00256765/step Wall: 8173.09, 0.00256765/step, 4.89707 hours remaining, 212.210938 MB of memory in use. ENERGY: 3134000 623.0483 1796.5829 1765.9693 101.9986 -212361.6822 18234.9225 0.0000 0.0000 34549.6229 -155289.5378 299.6322 -189839.1607 -155196.1589 298.9502 -28.9704 5.0766 562115.1735 1.6547 1.6316 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3135000 WRITING COORDINATES TO RESTART FILE AT STEP 3135000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3135000 -152.125 39.6128 29.4871 39.613 -53.9829 -202.791 29.4866 -202.793 -15.3577 GPRESSURE: 3135000 -137.854 -22.1806 77.0246 -0.319563 -19.5063 -167.899 8.95606 -210.463 30.625 PRESSAVG: 3135000 -31.5013 35.5356 18.7215 35.5356 41.8284 -1.09937 18.7215 -1.09937 3.16633 GPRESSAVG: 3135000 -31.6902 35.478 18.6143 35.4538 42.1281 -0.986036 18.8803 -1.1031 3.03888 TIMING: 3135000 CPU: 8175.69, 0.00260283/step Wall: 8175.69, 0.00260283/step, 4.96345 hours remaining, 212.210938 MB of memory in use. ENERGY: 3135000 581.1916 1876.5368 1777.9939 91.4501 -212295.8718 18009.0804 0.0000 0.0000 34572.7285 -155386.8906 299.8326 -189959.6190 -155288.1525 299.1380 -73.8218 -42.2450 560230.7290 4.4978 4.4923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3135000 WRITING VELOCITIES TO RESTART FILE AT STEP 3135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3136000 108.819 2.84651 6.50716 2.84658 65.2277 -34.023 6.50713 -34.0234 149.247 GPRESSURE: 3136000 166.231 20.9077 25.5351 -122.248 109.049 -51.695 -41.6925 -0.107605 146.686 PRESSAVG: 3136000 -14.3664 -10.546 1.35696 -10.546 14.0855 -29.03 1.35688 -29.03 12.3713 GPRESSAVG: 3136000 -14.3537 -10.6155 1.41374 -10.5021 13.9804 -28.7695 1.22526 -29.2684 12.443 TIMING: 3136000 CPU: 8178.27, 0.00257527/step Wall: 8178.27, 0.00257527/step, 4.91018 hours remaining, 212.210938 MB of memory in use. ENERGY: 3136000 587.9137 1778.0602 1729.0149 85.5608 -212707.7796 18430.3103 0.0000 0.0000 34478.0036 -155618.9161 299.0111 -190096.9197 -155517.7172 299.0283 107.7647 140.6552 560782.8033 4.0301 4.0232 LDB: ============= START OF LOAD BALANCING ============== 8182.3 LDB: ============== END OF LOAD BALANCING =============== 8182.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8182.3 LDB: ============= START OF LOAD BALANCING ============== 8182.56 LDB: Largest compute 5795 load 0.018755 is 15.7% of average load 0.119087 LDB: Average compute 0.001333 is 1.1% of average load 0.119087 LDB: TIME 8182.56 LOAD: AVG 0.119087 MAX 0.166338 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.949 MB LDB: TIME 8182.56 LOAD: AVG 0.119087 MAX 0.166338 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.02 MB LDB: TIME 8182.56 LOAD: AVG 0.119087 MAX 0.166338 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.02 MB LDB: ============== END OF LOAD BALANCING =============== 8182.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8182.57 PRESSURE: 3137000 102.304 -83.8276 -20.3648 -83.8294 74.3859 -40.2452 -20.3647 -40.2452 -28.8064 GPRESSURE: 3137000 129.55 -100.816 10.9021 -64.2025 130.415 -44.4514 -31.0896 -99.4862 -15.2989 PRESSAVG: 3137000 14.7947 -19.7118 12.6245 -19.7119 -8.07063 6.73724 12.6245 6.73726 -0.858851 GPRESSAVG: 3137000 14.8205 -19.5632 12.5993 -19.6028 -7.90044 6.56223 12.721 7.14862 -0.973906 TIMING: 3137000 CPU: 8180.84, 0.00257902/step Wall: 8180.84, 0.00257902/step, 4.91662 hours remaining, 210.980469 MB of memory in use. ENERGY: 3137000 624.3197 1787.6715 1740.1831 99.5159 -212455.9218 18317.2888 0.0000 0.0000 34491.8218 -155395.1210 299.1310 -189886.9428 -155292.0053 299.1097 49.2945 81.5553 559761.4836 1.9551 1.9820 PRESSURE: 3138000 -34.3511 -170.961 11.0752 -170.96 -42.3281 -79.9034 11.0746 -79.9018 -103.949 GPRESSURE: 3138000 -0.0988351 -94.0721 -23.306 -155.925 10.6971 11.8239 75.9711 -168.353 -95.0684 PRESSAVG: 3138000 2.10716 -13.5313 23.0804 -13.5313 10.4344 -29.1304 23.0804 -29.1304 -2.26554 GPRESSAVG: 3138000 2.43112 -13.7466 22.9418 -13.8312 10.4408 -29.3154 22.6649 -29.4988 -2.44148 TIMING: 3138000 CPU: 8183.41, 0.00256705/step Wall: 8183.41, 0.00256705/step, 4.89309 hours remaining, 211.183594 MB of memory in use. ENERGY: 3138000 607.3910 1772.0196 1741.8769 86.6262 -212209.6028 18102.2525 0.0000 0.0000 34486.7103 -155412.7263 299.0866 -189899.4365 -155327.8817 298.9126 -60.2094 -28.1567 561456.4521 3.4253 3.4768 PRESSURE: 3139000 -149.662 -60.4661 2.27532 -60.4647 115.234 36.3285 2.2767 36.3287 81.0399 GPRESSURE: 3139000 -97.6843 -42.5851 34.2808 -115.739 99.3638 -31.8456 -4.0906 31.9697 141.283 PRESSAVG: 3139000 -0.681681 -9.41759 -21.5794 -9.41761 20.1509 -3.46174 -21.5794 -3.46177 -1.95664 GPRESSAVG: 3139000 -0.840238 -9.42643 -21.7248 -9.25412 19.958 -3.41347 -21.1584 -3.22107 -1.91777 TIMING: 3139000 CPU: 8185.97, 0.00255904/step Wall: 8185.97, 0.00255904/step, 4.87711 hours remaining, 211.183594 MB of memory in use. ENERGY: 3139000 598.1583 1812.5092 1756.1101 114.0227 -212251.3512 18260.8381 0.0000 0.0000 34361.5814 -155348.1314 298.0015 -189709.7128 -155251.6248 299.2180 15.5371 47.6543 559971.6957 5.8375 5.7333 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 3140000 203.349 85.9228 -16.9441 85.9234 -80.5454 -202.903 -16.9445 -202.904 62.6008 GPRESSURE: 3140000 192.056 15.7789 0.703817 97.9547 6.79767 -208.783 3.32388 -132.171 79.5802 PRESSAVG: 3140000 8.07705 -1.4253 52.5903 -1.42529 18.5448 -5.39446 52.5903 -5.39444 -18.5797 GPRESSAVG: 3140000 8.29504 -1.80207 53.0821 -1.30932 18.3781 -5.57479 52.2961 -5.28069 -18.6518 TIMING: 3140000 CPU: 8188.56, 0.00258939/step Wall: 8188.56, 0.00258939/step, 4.93423 hours remaining, 211.183594 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: 3140000 565.1849 1805.1026 1742.4300 93.9716 -212081.1654 18252.4608 0.0000 0.0000 34289.3265 -155332.6891 297.3748 -189622.0156 -155245.8502 299.1146 61.8015 92.8114 561408.1460 2.6807 2.6738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3140000 LDB: ============= START OF LOAD BALANCING ============== 8192.6 LDB: ============== END OF LOAD BALANCING =============== 8192.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8192.6 LDB: ============= START OF LOAD BALANCING ============== 8192.86 LDB: Largest compute 5795 load 0.022046 is 18.5% of average load 0.119028 LDB: Average compute 0.001330 is 1.1% of average load 0.119028 LDB: TIME 8192.86 LOAD: AVG 0.119028 MAX 0.165534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.957 MB LDB: TIME 8192.86 LOAD: AVG 0.119028 MAX 0.165534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.957 MB LDB: TIME 8192.86 LOAD: AVG 0.119028 MAX 0.165534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.957 MB LDB: ============== END OF LOAD BALANCING =============== 8192.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8192.87 PRESSURE: 3141000 84.0951 -123.923 -145.264 -123.923 -82.8135 54.5806 -145.266 54.5811 -34.1689 GPRESSURE: 3141000 146.172 -75.3435 -236.061 -139.133 -43.9175 93.9537 -66.8579 -19.0905 -38.4071 PRESSAVG: 3141000 1.69634 -0.05589 -0.80258 -0.05591 -12.4659 -11.4401 -0.802582 -11.4401 -0.94455 GPRESSAVG: 3141000 1.29217 0.14841 -0.866817 -0.208258 -12.3816 -11.3124 -0.772031 -11.7724 -1.00684 TIMING: 3141000 CPU: 8191.15, 0.00258931/step Wall: 8191.15, 0.00258931/step, 4.93335 hours remaining, 210.789062 MB of memory in use. ENERGY: 3141000 620.8975 1829.0066 1750.2080 105.2942 -212406.3258 18159.9673 0.0000 0.0000 34616.1054 -155324.8467 300.2088 -189940.9521 -155232.8457 299.4203 -10.9624 21.2826 560775.9486 -3.9047 -4.0321 PRESSURE: 3142000 -298.729 -182.645 141.173 -182.645 -4.82663 -49.6423 141.172 -49.6426 -125.314 GPRESSURE: 3142000 -203.339 -175.647 226.252 -144.217 14.7238 -45.9642 103.104 -51.1003 -143.819 PRESSAVG: 3142000 -12.4376 -31.6927 4.29608 -31.6927 5.76282 2.33931 4.29608 2.3393 14.7168 GPRESSAVG: 3142000 -12.6055 -32.0567 4.40912 -31.5811 5.92036 2.34715 3.75867 2.5738 14.7052 TIMING: 3142000 CPU: 8193.72, 0.00256872/step Wall: 8193.72, 0.00256872/step, 4.89341 hours remaining, 210.988281 MB of memory in use. ENERGY: 3142000 582.4498 1814.8643 1738.3714 100.9523 -211956.3736 17957.6572 0.0000 0.0000 34420.9127 -155341.1659 298.5160 -189762.0786 -155245.4708 299.0339 -142.9565 -110.8114 562204.7035 2.6807 2.6734 PRESSURE: 3143000 75.0091 16.7134 107.776 16.7135 -92.7189 -48.7629 107.775 -48.7632 -121.427 GPRESSURE: 3143000 101.103 33.457 244.507 72.909 -56.2088 -70.4147 10.0891 -11.0402 -100.094 PRESSAVG: 3143000 -12.2386 -6.89022 30.3942 -6.89021 -21.3107 -9.03565 30.3942 -9.03565 38.9767 GPRESSAVG: 3143000 -12.0019 -6.47527 30.6443 -7.30108 -21.5337 -9.01547 30.4989 -8.99669 38.9549 TIMING: 3143000 CPU: 8196.29, 0.00257284/step Wall: 8196.29, 0.00257284/step, 4.90054 hours remaining, 210.988281 MB of memory in use. ENERGY: 3143000 572.1328 1867.1083 1766.0017 111.1768 -212337.9465 18248.0603 0.0000 0.0000 34543.5914 -155229.8752 299.5799 -189773.4665 -155138.6987 299.4056 -46.3788 -18.3998 562623.4544 1.8091 1.8064 PRESSURE: 3144000 39.4581 73.4006 185.642 73.4013 -25.0341 -25.2118 185.642 -25.2096 -98.9501 GPRESSURE: 3144000 128.006 119.539 279.449 83.5985 -64.4792 -83.5774 72.8857 -65.2247 -45.4802 PRESSAVG: 3144000 -20.8727 -2.06846 20.4169 -2.06847 26.7979 39.4985 20.4168 39.4985 -3.6196 GPRESSAVG: 3144000 -20.9624 -2.02887 20.4005 -1.75308 26.9005 39.435 20.0134 39.1615 -3.61457 TIMING: 3144000 CPU: 8198.85, 0.00256329/step Wall: 8198.85, 0.00256329/step, 4.88164 hours remaining, 210.988281 MB of memory in use. ENERGY: 3144000 609.4020 1802.1941 1722.8849 101.1109 -212539.2894 18321.7129 0.0000 0.0000 34517.2926 -155464.6920 299.3519 -189981.9846 -155373.8443 299.0214 -28.1754 6.0154 560733.2823 0.7685 0.7745 LDB: ============= START OF LOAD BALANCING ============== 8202.89 LDB: ============== END OF LOAD BALANCING =============== 8202.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8202.89 LDB: ============= START OF LOAD BALANCING ============== 8203.15 LDB: Largest compute 5795 load 0.021332 is 17.9% of average load 0.119067 LDB: Average compute 0.001331 is 1.1% of average load 0.119067 LDB: TIME 8203.15 LOAD: AVG 0.119067 MAX 0.164532 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.301 MB LDB: TIME 8203.15 LOAD: AVG 0.119067 MAX 0.164532 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.504 MB LDB: TIME 8203.15 LOAD: AVG 0.119067 MAX 0.164532 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.504 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8203.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8203.16 PRESSURE: 3145000 25.8335 -27.5962 -91.4397 -27.5962 210.663 -12.0581 -91.4387 -12.0586 107.328 GPRESSURE: 3145000 93.1831 34.7563 -160.76 -3.81849 268.138 -33.0875 -37.6572 -15.8997 90.4763 PRESSAVG: 3145000 -14.4953 -0.943335 -28.3583 -0.943361 13.2649 17.1922 -28.3582 17.1922 -0.334062 GPRESSAVG: 3145000 -14.2873 -1.21794 -28.5314 -0.948347 13.1952 17.13 -27.8375 17.1035 -0.369971 TIMING: 3145000 CPU: 8201.43, 0.00257766/step Wall: 8201.43, 0.00257766/step, 4.90829 hours remaining, 211.351562 MB of memory in use. ENERGY: 3145000 615.3701 1788.7219 1741.3355 99.9791 -212512.5497 18553.6927 0.0000 0.0000 34407.1942 -155306.2563 298.3970 -189713.4505 -155209.7052 299.2762 114.6083 150.5992 560668.2264 -0.5215 -0.4873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3145000 WRITING COORDINATES TO DCD FILE MD.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 -245.376 3.0736 144.162 3.07412 35.2256 -24.346 144.161 -24.3472 -178.241 GPRESSURE: 3146000 -197.725 52.0597 154.664 -16.8973 21.3689 7.82236 153.34 -23.2754 -111.391 PRESSAVG: 3146000 15.762 -9.62268 -9.87971 -9.62265 0.913868 14.8088 -9.8797 14.8087 -12.6057 GPRESSAVG: 3146000 15.8906 -9.58345 -9.48762 -9.97554 1.01723 15.3197 -10.3233 14.7191 -12.6146 TIMING: 3146000 CPU: 8204.31, 0.00287954/step Wall: 8204.31, 0.00287954/step, 5.48232 hours remaining, 211.679688 MB of memory in use. ENERGY: 3146000 586.6097 1788.8780 1751.8749 113.2110 -211690.9833 17843.1491 0.0000 0.0000 34518.3490 -155088.9115 299.3610 -189607.2605 -154987.7194 299.5924 -129.4638 -95.9157 563492.8349 1.3567 1.4311 PRESSURE: 3147000 -59.6336 65.8967 56.3179 65.8962 169.428 -125.063 56.3181 -125.063 120.96 GPRESSURE: 3147000 -9.51998 46.1109 62.5229 22.5714 172.613 -102.883 118 -130.61 166.807 PRESSAVG: 3147000 12.0281 0.617206 -2.29516 0.617196 -2.07932 -1.06663 -2.29515 -1.06662 -28.7655 GPRESSAVG: 3147000 12.2545 0.694602 -2.54516 0.951807 -2.15678 -1.48908 -1.92707 -0.704745 -28.8296 TIMING: 3147000 CPU: 8206.88, 0.00256632/step Wall: 8206.88, 0.00256632/step, 4.88527 hours remaining, 211.679688 MB of memory in use. ENERGY: 3147000 579.3427 1785.4585 1751.4088 94.9971 -212431.3219 18243.7115 0.0000 0.0000 34510.1681 -155466.2353 299.2901 -189976.4034 -155368.0974 299.3610 76.9182 109.9668 562167.8729 -6.2722 -6.2440 PRESSURE: 3148000 -124.339 72.8856 135.644 72.8857 -65.395 33.661 135.644 33.6619 212.27 GPRESSURE: 3148000 -109.732 142.31 123.67 103.046 -39.7892 80.0562 99.8961 -40.7392 269.024 PRESSAVG: 3148000 -25.551 -11.918 7.57293 -11.918 -16.9173 6.41378 7.57294 6.41383 41.1627 GPRESSAVG: 3148000 -26.0614 -12.3392 7.13542 -12.1866 -16.7478 6.61716 7.88344 6.10385 41.3704 TIMING: 3148000 CPU: 8209.44, 0.00256494/step Wall: 8209.44, 0.00256494/step, 4.88194 hours remaining, 211.679688 MB of memory in use. ENERGY: 3148000 591.8353 1741.7467 1734.8303 94.6071 -212009.3939 18292.1103 0.0000 0.0000 34358.6474 -155195.6168 297.9760 -189554.2642 -155091.9698 299.3263 7.5118 39.8342 561947.0193 -0.4352 -0.4796 LDB: ============= START OF LOAD BALANCING ============== 8213.48 LDB: ============== END OF LOAD BALANCING =============== 8213.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8213.48 LDB: ============= START OF LOAD BALANCING ============== 8213.74 LDB: Largest compute 5795 load 0.020569 is 17.3% of average load 0.119077 LDB: Average compute 0.001329 is 1.1% of average load 0.119077 LDB: TIME 8213.74 LOAD: AVG 0.119077 MAX 0.163512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.793 MB LDB: TIME 8213.74 LOAD: AVG 0.119077 MAX 0.163512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.797 MB LDB: TIME 8213.74 LOAD: AVG 0.119077 MAX 0.163512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.797 MB LDB: ============== END OF LOAD BALANCING =============== 8213.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8213.75 PRESSURE: 3149000 -197.006 146.522 13.557 146.522 -44.3894 54.8522 13.5569 54.8514 -209.079 GPRESSURE: 3149000 -124.737 64.6212 29.5705 120.839 -39.1006 64.2634 55.5245 133.559 -183.516 PRESSAVG: 3149000 -15.8054 0.932062 5.28414 0.932058 -10.834 -18.2765 5.28414 -18.2765 28.8439 GPRESSAVG: 3149000 -15.6582 1.40652 5.27708 0.966824 -10.8697 -18.2992 5.10231 -18.2555 28.6886 TIMING: 3149000 CPU: 8212.02, 0.00258136/step Wall: 8212.02, 0.00258136/step, 4.91248 hours remaining, 212.539062 MB of memory in use. ENERGY: 3149000 586.4945 1773.9964 1736.3223 91.9864 -212164.7566 18032.6535 0.0000 0.0000 34359.0387 -155584.2648 297.9794 -189943.3034 -155492.2830 298.9052 -150.1581 -115.7848 561932.9664 0.7349 0.7203 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3150000 WRITING COORDINATES TO RESTART FILE AT STEP 3150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3150000 -324.319 27.2001 120.074 27.2008 -59.1454 25.4845 120.074 25.4836 118.131 GPRESSURE: 3150000 -321.064 8.82364 133.293 -50.894 -32.8541 -12.9566 87.3792 86.4004 194.826 PRESSAVG: 3150000 -16.6334 -29.3015 11.1841 -29.3014 8.33138 -10.676 11.1841 -10.676 11.8445 GPRESSAVG: 3150000 -16.7653 -29.9921 11.3817 -29.2054 8.46528 -11.0634 11.2236 -10.6311 11.7946 TIMING: 3150000 CPU: 8214.63, 0.00260817/step Wall: 8214.63, 0.00260817/step, 4.96276 hours remaining, 212.742188 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: 3150000 577.8442 1718.9594 1778.6526 94.8877 -212334.7170 18075.1332 0.0000 0.0000 34522.5601 -155566.6798 299.3975 -190089.2398 -155469.5408 299.0825 -88.4442 -53.0304 561742.5265 1.1808 1.1649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3150000 WRITING VELOCITIES TO RESTART FILE AT STEP 3150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3151000 120.652 -118.31 71.3147 -118.31 94.3389 -64.7841 71.3156 -64.7835 15.6412 GPRESSURE: 3151000 134.316 -141.751 51.6058 -73.5199 127.818 -82.6284 129.685 -37.7335 52.7235 PRESSAVG: 3151000 34.0944 -13.1318 -6.57033 -13.1318 -16.1286 -3.81938 -6.57037 -3.8193 -0.209892 GPRESSAVG: 3151000 34.2911 -13.1571 -6.39131 -13.2268 -16.1775 -3.80684 -6.72805 -3.90568 -0.404245 TIMING: 3151000 CPU: 8217.21, 0.00257285/step Wall: 8217.21, 0.00257285/step, 4.89485 hours remaining, 212.742188 MB of memory in use. ENERGY: 3151000 617.8879 1798.5913 1733.6821 113.9777 -212605.0286 18405.0784 0.0000 0.0000 34420.3483 -155515.4629 298.5111 -189935.8112 -155430.6720 298.7561 76.8775 104.9526 562570.7044 5.9186 5.9031 PRESSURE: 3152000 -6.2018 -21.5129 -1.92753 -21.5126 87.0645 -14.002 -1.92768 -14.0019 40.3293 GPRESSURE: 3152000 48.4565 -6.67728 -13.8498 -80.4173 130.132 -41.0395 43.4134 -6.52184 40.9576 PRESSAVG: 3152000 2.79808 -30.0779 18.8553 -30.078 1.25351 -39.2627 18.8553 -39.2628 1.47854 GPRESSAVG: 3152000 2.68341 -29.4289 18.2155 -30.0871 1.31355 -39.4832 18.7409 -39.3032 1.58715 TIMING: 3152000 CPU: 8219.78, 0.00257121/step Wall: 8219.78, 0.00257121/step, 4.89101 hours remaining, 212.742188 MB of memory in use. ENERGY: 3152000 598.7497 1719.3193 1776.2235 96.2737 -212852.9687 18357.4270 0.0000 0.0000 34473.9657 -155831.0098 298.9761 -190304.9754 -155736.8887 298.4097 40.3973 73.1819 561015.2550 1.8434 1.8614 LDB: ============= START OF LOAD BALANCING ============== 8223.81 LDB: ============== END OF LOAD BALANCING =============== 8223.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8223.81 LDB: ============= START OF LOAD BALANCING ============== 8224.07 LDB: Largest compute 5795 load 0.020879 is 17.5% of average load 0.119102 LDB: Average compute 0.001339 is 1.1% of average load 0.119102 LDB: TIME 8224.08 LOAD: AVG 0.119102 MAX 0.161785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.547 MB LDB: TIME 8224.08 LOAD: AVG 0.119102 MAX 0.161785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.617 MB LDB: TIME 8224.08 LOAD: AVG 0.119102 MAX 0.161785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8224.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8224.08 PRESSURE: 3153000 -211.833 -167.178 5.64897 -167.177 -238.472 -70.2647 5.64819 -70.2653 -20.4339 GPRESSURE: 3153000 -124.739 -120.324 -45.1356 -81.3217 -237.184 -79.581 33.9128 -49.6889 -15.4838 PRESSAVG: 3153000 4.79228 -6.18265 2.92978 -6.18264 -17.5176 -2.81575 2.92976 -2.81575 -0.533296 GPRESSAVG: 3153000 4.64247 -6.11132 3.02974 -5.98061 -17.4045 -2.6865 3.25837 -2.98028 -0.302226 TIMING: 3153000 CPU: 8222.35, 0.00257673/step Wall: 8222.35, 0.00257673/step, 4.90079 hours remaining, 211.382812 MB of memory in use. ENERGY: 3153000 595.5392 1720.0619 1748.5608 102.5900 -212195.4060 18013.7399 0.0000 0.0000 34388.3662 -155626.5480 298.2337 -190014.9142 -155524.2157 298.3673 -156.9132 -125.8022 562739.5990 -4.4195 -4.3548 PRESSURE: 3154000 -167.413 -51.6471 -94.0532 -51.6474 -67.4849 -161.107 -94.053 -161.108 100.217 GPRESSURE: 3154000 -140.353 -87.2738 -102.57 -22.1708 -88.874 -178.352 -138.946 -201.881 184.04 PRESSAVG: 3154000 -26.8816 -27.3434 -4.22389 -27.3434 -13.6736 -19.4212 -4.22388 -19.4212 32.3567 GPRESSAVG: 3154000 -26.8055 -27.3632 -4.61009 -27.5515 -13.7672 -19.3655 -4.44369 -19.5893 32.3831 TIMING: 3154000 CPU: 8224.92, 0.00256197/step Wall: 8224.92, 0.00256197/step, 4.87201 hours remaining, 211.582031 MB of memory in use. ENERGY: 3154000 634.9821 1765.1958 1727.3840 87.9357 -212069.4986 18019.2214 0.0000 0.0000 34322.7043 -155512.0753 297.6643 -189834.7796 -155423.4443 298.8856 -44.8935 -15.0623 559995.5875 -2.7329 -2.7298 PRESSURE: 3155000 -111.21 66.9967 195.852 66.997 -111.783 67.6526 195.851 67.6523 -159.019 GPRESSURE: 3155000 -151.313 -0.233963 145.929 111.817 -33.4604 56.4677 220.9 59.9589 -98.8694 PRESSAVG: 3155000 -17.7645 5.47695 -11.7148 5.47692 20.2466 -19.5815 -11.7148 -19.5815 8.00408 GPRESSAVG: 3155000 -18.0685 5.39564 -11.2109 5.34767 20.6761 -19.4892 -11.8271 -19.2887 7.8661 TIMING: 3155000 CPU: 8227.48, 0.00256673/step Wall: 8227.48, 0.00256673/step, 4.88035 hours remaining, 211.582031 MB of memory in use. ENERGY: 3155000 672.8306 1825.3167 1735.8681 107.4419 -212473.1970 18353.4697 0.0000 0.0000 34425.9372 -155352.3328 298.5596 -189778.2700 -155265.4131 298.7873 -127.3375 -94.5477 562582.9943 3.4954 3.4912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3155000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3155000 WRITING COORDINATES TO RESTART FILE AT STEP 3155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3156000 -19.0329 -101.387 84.2521 -101.388 -151.665 29.2545 84.2523 29.2539 -120.765 GPRESSURE: 3156000 -29.8487 -86.7005 41.894 -44.9181 -80.6259 -6.1322 60.5668 81.2005 -78.2336 PRESSAVG: 3156000 13.3858 -16.9913 4.55994 -16.9913 0.642263 27.3511 4.55992 27.3511 -30.4941 GPRESSAVG: 3156000 13.5786 -16.942 4.45969 -16.9214 0.496919 27.1303 4.42185 27.0642 -30.4654 TIMING: 3156000 CPU: 8230.07, 0.0025865/step Wall: 8230.07, 0.0025865/step, 4.91723 hours remaining, 211.582031 MB of memory in use. ENERGY: 3156000 597.7397 1802.6776 1755.4316 99.2918 -212033.8331 18161.0210 0.0000 0.0000 34372.6877 -155244.9837 298.0978 -189617.6714 -155153.0497 299.3310 -97.1541 -62.9027 563028.8723 -5.4887 -5.4633 LDB: ============= START OF LOAD BALANCING ============== 8234.1 LDB: ============== END OF LOAD BALANCING =============== 8234.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8234.1 LDB: ============= START OF LOAD BALANCING ============== 8234.36 LDB: Largest compute 5795 load 0.021244 is 17.8% of average load 0.119062 LDB: Average compute 0.001343 is 1.1% of average load 0.119062 LDB: TIME 8234.36 LOAD: AVG 0.119062 MAX 0.164774 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.805 MB LDB: TIME 8234.36 LOAD: AVG 0.119062 MAX 0.164774 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: TIME 8234.36 LOAD: AVG 0.119062 MAX 0.164774 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: ============== END OF LOAD BALANCING =============== 8234.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8234.37 PRESSURE: 3157000 -154.676 -40.1033 -80.335 -40.1024 97.7562 -24.1609 -80.3349 -24.1601 -18.0694 GPRESSURE: 3157000 -161.945 -50.7078 -68.4668 4.20988 167.915 34.9666 -108.904 -64.7418 15.7703 PRESSAVG: 3157000 10.9776 -28.7084 -4.63996 -28.7084 -6.87012 14.5123 -4.63999 14.5123 -2.58098 GPRESSAVG: 3157000 11.3617 -28.5054 -4.72195 -28.4875 -7.35003 14.8401 -4.3405 14.5145 -2.47609 TIMING: 3157000 CPU: 8232.65, 0.00258048/step Wall: 8232.65, 0.00258048/step, 4.90506 hours remaining, 211.515625 MB of memory in use. ENERGY: 3157000 622.7961 1781.5553 1758.3726 94.6946 -212437.7104 18429.2569 0.0000 0.0000 34547.7253 -155203.3096 299.6158 -189751.0349 -155111.2143 299.8829 -24.9964 7.2470 562077.3359 0.5088 0.5119 PRESSURE: 3158000 79.9623 36.1406 6.51961 36.1414 27.4436 0.834137 6.51919 0.832426 51.2118 GPRESSURE: 3158000 115.119 10.471 -39.3172 10.6327 84.2932 -29.2699 53.9162 -62.0495 59.0108 PRESSAVG: 3158000 0.164535 29.1144 -21.2697 29.1144 5.98226 27.3856 -21.2697 27.3856 -5.10631 GPRESSAVG: 3158000 0.0421132 28.8143 -21.0859 28.6704 6.0546 27.5335 -21.7017 26.9843 -4.94729 TIMING: 3158000 CPU: 8235.22, 0.0025718/step Wall: 8235.22, 0.0025718/step, 4.88785 hours remaining, 211.515625 MB of memory in use. ENERGY: 3158000 598.6791 1755.7632 1732.5113 97.3649 -212211.0279 18250.6293 0.0000 0.0000 34511.3248 -155264.7553 299.3001 -189776.0801 -155174.9819 299.1967 52.8726 86.1410 561833.6281 0.3468 0.3831 PRESSURE: 3159000 16.1976 14.0772 -73.9985 14.0775 -31.9438 -3.42187 -73.9988 -3.4209 93.3333 GPRESSURE: 3159000 44.4001 30.0228 -91.8228 34.2108 8.55004 16.0507 -68.1627 -40.8935 119.023 PRESSAVG: 3159000 2.74306 24.5804 -2.63683 24.5804 -14.1327 3.46917 -2.63682 3.46915 -1.77363 GPRESSAVG: 3159000 2.97296 25.0057 -2.78156 24.6372 -13.8719 3.09054 -2.02421 3.82433 -1.91085 TIMING: 3159000 CPU: 8237.79, 0.00256649/step Wall: 8237.79, 0.00256649/step, 4.87705 hours remaining, 211.515625 MB of memory in use. ENERGY: 3159000 626.1568 1773.8639 1731.5928 119.8335 -212175.6873 18095.3789 0.0000 0.0000 34604.4649 -155224.3965 300.1079 -189828.8614 -155135.4633 299.2964 25.8623 57.3243 559060.5995 -4.3878 -4.2699 PRESSURE: 3160000 -88.6791 78.5289 58.0737 78.5294 -279.716 42.3838 58.0729 42.3845 -56.6518 GPRESSURE: 3160000 -90.2159 141.586 138.285 71.8462 -277.324 68.2532 35.9312 75.3028 40.285 PRESSAVG: 3160000 -10.6402 19.8725 4.37848 19.8725 -43.0272 -8.71005 4.37847 -8.71005 49.8219 GPRESSAVG: 3160000 -10.8132 19.9134 4.17219 19.9669 -43.0273 -8.1698 4.67387 -8.84204 50.3144 TIMING: 3160000 CPU: 8240.36, 0.00256858/step Wall: 8240.36, 0.00256858/step, 4.8803 hours remaining, 211.515625 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: 3160000 607.0755 1837.7178 1747.7066 107.1210 -212154.1162 18025.9285 0.0000 0.0000 34711.0077 -155117.5591 301.0319 -189828.5667 -155020.2204 299.8931 -141.6822 -109.0849 563492.0350 -1.2818 -1.1754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3160000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3160000 WRITING COORDINATES TO RESTART FILE AT STEP 3160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8244.46 LDB: ============== END OF LOAD BALANCING =============== 8244.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8244.46 LDB: ============= START OF LOAD BALANCING ============== 8244.71 LDB: Largest compute 5795 load 0.023265 is 19.5% of average load 0.119031 LDB: Average compute 0.001344 is 1.1% of average load 0.119031 LDB: TIME 8244.72 LOAD: AVG 0.119031 MAX 0.164341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.055 MB LDB: TIME 8244.72 LOAD: AVG 0.119031 MAX 0.164341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: TIME 8244.72 LOAD: AVG 0.119031 MAX 0.164341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8244.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8244.72 PRESSURE: 3161000 -61.3221 -35.1594 -139.592 -35.1576 146.435 -160.429 -139.593 -160.433 -171.493 GPRESSURE: 3161000 -72.2514 -12.5728 -221.217 -86.392 178.351 -154.914 -74.6151 -184.067 -89.0839 PRESSAVG: 3161000 -14.0949 -18.0487 -16.7618 -18.0487 15.8997 0.0588829 -16.7618 0.0589167 -20.7569 GPRESSAVG: 3161000 -13.9134 -18.2377 -16.7242 -17.8329 16.0642 -0.530865 -16.9625 0.167905 -20.6865 TIMING: 3161000 CPU: 8243, 0.00264158/step Wall: 8243, 0.00264158/step, 5.01827 hours remaining, 212.082031 MB of memory in use. ENERGY: 3161000 588.6055 1751.1206 1718.0421 106.5857 -212246.4764 18388.7809 0.0000 0.0000 34552.1772 -155141.1643 299.6544 -189693.3416 -155048.2774 300.0990 -28.7934 5.6720 564002.4666 -6.3174 -6.1786 PRESSURE: 3162000 -207.004 78.3746 -25.0476 78.3758 164.894 -98.2322 -25.0478 -98.2331 -65.6651 GPRESSURE: 3162000 -113.783 18.4177 10.4869 105.412 187.422 -79.5718 -28.2511 -54.6302 -80.0905 PRESSAVG: 3162000 -5.79932 0.358295 -10.1369 0.358275 38.117 10.9413 -10.1369 10.9414 -36.2078 GPRESSAVG: 3162000 -5.69294 0.400718 -10.2147 0.267194 38.3578 11.2159 -10.1604 11.0763 -36.2513 TIMING: 3162000 CPU: 8245.57, 0.0025681/step Wall: 8245.57, 0.0025681/step, 4.87796 hours remaining, 212.285156 MB of memory in use. ENERGY: 3162000 632.6966 1756.9460 1729.8305 99.6177 -212362.6526 18201.9272 0.0000 0.0000 34529.5498 -155412.0848 299.4582 -189941.6347 -155326.8358 299.7202 -35.9249 -2.1503 560769.5261 -1.2967 -1.1955 PRESSURE: 3163000 -367.614 121.488 -100.958 121.488 53.2313 49.2791 -100.959 49.28 52.9556 GPRESSURE: 3163000 -262.329 94.0296 -24.1434 36.2441 83.166 21.0208 -94.7285 131.275 10.6165 PRESSAVG: 3163000 -46.0351 -25.47 -9.01921 -25.4699 63.5617 0.14846 -9.01924 0.148437 -25.1864 GPRESSAVG: 3163000 -46.1512 -25.6133 -8.51356 -25.4379 63.5381 0.349276 -9.51071 0.273856 -25.0201 TIMING: 3163000 CPU: 8248.13, 0.00256016/step Wall: 8248.13, 0.00256016/step, 4.86218 hours remaining, 212.285156 MB of memory in use. ENERGY: 3163000 567.6706 1730.6286 1730.3878 110.1405 -212207.3826 18025.1991 0.0000 0.0000 34510.8609 -155532.4950 299.2961 -190043.3559 -155434.6947 299.2687 -87.1423 -56.1821 561603.9064 -2.5532 -2.5444 PRESSURE: 3164000 -19.5659 -89.8194 -32.2639 -89.8188 143.764 -7.03559 -32.2646 -7.03537 -96.3475 GPRESSURE: 3164000 32.8299 -87.1996 -61.9218 -69.9294 195.581 -12.0595 23.343 36.1717 -88.6762 PRESSAVG: 3164000 -28.1398 -13.9155 -2.79473 -13.9155 19.5531 -2.56107 -2.79474 -2.56105 15.3473 GPRESSAVG: 3164000 -27.7658 -13.9326 -2.69522 -13.8803 19.5591 -3.19766 -2.77799 -2.50138 15.2853 TIMING: 3164000 CPU: 8250.69, 0.00256063/step Wall: 8250.69, 0.00256063/step, 4.86235 hours remaining, 212.285156 MB of memory in use. ENERGY: 3164000 581.4292 1797.6525 1728.0386 98.3474 -212566.2641 18225.7637 0.0000 0.0000 34473.9538 -155661.0789 298.9760 -190135.0326 -155567.3287 298.6560 9.2836 46.5784 561451.5644 2.2535 2.3595 LDB: ============= START OF LOAD BALANCING ============== 8254.72 LDB: ============== END OF LOAD BALANCING =============== 8254.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8254.72 LDB: ============= START OF LOAD BALANCING ============== 8254.98 LDB: Largest compute 5795 load 0.022335 is 18.8% of average load 0.119081 LDB: Average compute 0.001341 is 1.1% of average load 0.119081 LDB: TIME 8254.98 LOAD: AVG 0.119081 MAX 0.167568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.805 MB LDB: TIME 8254.98 LOAD: AVG 0.119081 MAX 0.167568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: TIME 8254.98 LOAD: AVG 0.119081 MAX 0.167568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8254.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8254.99 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3165000 WRITING COORDINATES TO RESTART FILE AT STEP 3165000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3165000 56.2068 234.514 -20.7912 234.515 79.496 -11.7685 -20.7909 -11.7689 57.4192 GPRESSURE: 3165000 101.949 246.329 -47.8909 285.656 114.751 -15.4606 -14.5269 29.4135 82.077 PRESSAVG: 3165000 4.20352 1.73288 -39.4437 1.73286 -10.3144 20.8157 -39.4437 20.8157 21.283 GPRESSAVG: 3165000 4.09031 1.78359 -39.2703 1.82829 -10.1579 21.6381 -39.1451 20.3835 21.3638 TIMING: 3165000 CPU: 8253.47, 0.002784/step Wall: 8253.47, 0.002784/step, 5.28574 hours remaining, 210.234375 MB of memory in use. ENERGY: 3165000 663.7461 1803.7647 1707.0577 105.5045 -213051.9420 18630.4171 0.0000 0.0000 34528.9200 -155612.5320 299.4527 -190141.4519 -155515.1923 298.4267 64.3740 99.5922 559983.2319 5.0574 5.0987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3165000 WRITING VELOCITIES TO RESTART FILE AT STEP 3165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3166000 -74.0676 -31.1816 -30.2204 -31.1814 -295.721 -78.0966 -30.2203 -78.0968 80.2817 GPRESSURE: 3166000 -46.3428 48.6619 -3.17566 -94.0856 -300.975 -11.7469 -25.7444 -166.241 145.864 PRESSAVG: 3166000 6.2726 -10.1033 -4.54087 -10.1033 -17.9669 -5.36839 -4.54091 -5.36839 4.42025 GPRESSAVG: 3166000 5.96585 -9.94621 -4.68663 -10.3155 -17.8602 -5.65627 -4.91292 -5.1286 4.4007 TIMING: 3166000 CPU: 8256.28, 0.00281425/step Wall: 8256.28, 0.00281425/step, 5.34239 hours remaining, 210.234375 MB of memory in use. ENERGY: 3166000 598.8106 1871.3367 1772.7059 90.7663 -212265.8675 17971.0535 0.0000 0.0000 34282.8089 -155678.3856 297.3183 -189961.1945 -155584.0089 297.7157 -96.5025 -67.1513 561352.1738 -2.4247 -2.4979 PRESSURE: 3167000 -28.9935 -149.924 119.816 -149.924 -57.3298 -91.0609 119.815 -91.0609 -213.974 GPRESSURE: 3167000 -26.7897 -206.992 173.72 -204.09 -33.1487 -86.9414 53.7623 -48.6405 -145.429 PRESSAVG: 3167000 41.734 -28.0325 20.0951 -28.0325 -24.7082 -15.7689 20.0951 -15.7689 -17.3353 GPRESSAVG: 3167000 41.8182 -28.2444 20.2936 -28.0487 -24.8128 -16.1534 20.25 -15.3294 -17.3501 TIMING: 3167000 CPU: 8258.84, 0.00255941/step Wall: 8258.84, 0.00255941/step, 4.8579 hours remaining, 210.234375 MB of memory in use. ENERGY: 3167000 577.9691 1813.4309 1752.1815 110.1214 -212443.7690 18098.6080 0.0000 0.0000 34651.9346 -155439.5235 300.5195 -190091.4581 -155342.2473 298.3659 -100.0992 -68.4556 561506.3035 -0.1032 -0.1149 PRESSURE: 3168000 -152.619 -27.4868 -17.2593 -27.4854 77.3373 176.011 -17.2579 176.011 -120.691 GPRESSURE: 3168000 -125.577 2.97889 -34.3989 -106.631 122.017 182.36 3.03899 69.1233 -95.3644 PRESSAVG: 3168000 -3.60052 -0.559473 -0.602692 -0.559484 -17.2955 -30.6417 -0.602683 -30.6417 20.5848 GPRESSAVG: 3168000 -3.33571 -0.210273 -0.849233 -0.367528 -17.3372 -30.4767 -0.792046 -31.166 20.3116 TIMING: 3168000 CPU: 8261.41, 0.0025691/step Wall: 8261.41, 0.0025691/step, 4.87558 hours remaining, 210.234375 MB of memory in use. ENERGY: 3168000 614.1054 1784.5775 1738.3380 100.4980 -212439.6285 18195.7310 0.0000 0.0000 34194.5774 -155811.8011 296.5531 -190006.3786 -155725.8023 298.7383 -65.3243 -32.9748 560968.0804 -0.1037 -0.1204 LDB: ============= START OF LOAD BALANCING ============== 8265.45 LDB: ============== END OF LOAD BALANCING =============== 8265.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8265.45 LDB: ============= START OF LOAD BALANCING ============== 8265.71 LDB: Largest compute 5795 load 0.022857 is 19.2% of average load 0.119056 LDB: Average compute 0.001337 is 1.1% of average load 0.119056 LDB: TIME 8265.71 LOAD: AVG 0.119056 MAX 0.16663 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 8265.71 LOAD: AVG 0.119056 MAX 0.16663 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 8265.71 LOAD: AVG 0.119056 MAX 0.16663 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8265.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8265.72 PRESSURE: 3169000 147.756 69.1906 -176.698 69.191 -92.2057 -68.1529 -176.697 -68.1549 -71.5699 GPRESSURE: 3169000 245.515 190.912 -229.679 47.9328 -61.0332 -137.738 -162.423 -95.419 -98.4556 PRESSAVG: 3169000 6.74856 -13.2159 -24.2702 -13.216 -6.89281 -26.8826 -24.2702 -26.8827 16.1541 GPRESSAVG: 3169000 6.83449 -13.3756 -24.2263 -12.8202 -6.96593 -27.3192 -24.088 -27.0138 16.3653 TIMING: 3169000 CPU: 8263.99, 0.00257704/step Wall: 8263.99, 0.00257704/step, 4.88993 hours remaining, 213.058594 MB of memory in use. ENERGY: 3169000 655.8674 1793.0135 1712.1769 99.8869 -212816.4311 18308.1393 0.0000 0.0000 34406.3602 -155840.9869 298.3898 -190247.3471 -155752.8024 297.9211 -5.3397 28.6753 559713.7117 5.3366 5.4113 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3170000 WRITING COORDINATES TO RESTART FILE AT STEP 3170000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3170000 -341.961 92.8929 206.926 92.8939 127.202 75.2055 206.926 75.2053 -36.181 GPRESSURE: 3170000 -312.484 71.269 223.083 69.3357 121.681 12.3482 203.989 46.733 24.8939 PRESSAVG: 3170000 -10.3557 -16.6463 -27.4336 -16.6463 -2.03643 -16.874 -27.4336 -16.874 -1.09131 GPRESSAVG: 3170000 -10.3034 -16.3867 -27.5868 -17.1935 -1.90281 -16.7922 -27.5421 -16.4335 -1.04086 TIMING: 3170000 CPU: 8266.66, 0.00267469/step Wall: 8266.66, 0.00267469/step, 5.07447 hours remaining, 213.058594 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: 3170000 582.2224 1806.6750 1749.1112 97.5852 -212488.1149 18103.4910 0.0000 0.0000 34504.1388 -155644.8913 299.2378 -190149.0301 -155545.7498 297.8622 -83.6468 -55.3031 559957.5297 -4.4945 -4.4157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3170000 WRITING VELOCITIES TO RESTART FILE AT STEP 3170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3171000 104.038 -105.328 -5.12821 -105.329 -18.823 -37.3378 -5.12874 -37.3387 -64.2777 GPRESSURE: 3171000 125.77 -214.775 -33.3815 -64.0034 20.2795 -6.16442 -95.0781 -85.8836 -34.615 PRESSAVG: 3171000 -2.73315 -4.01045 -7.16487 -4.01044 -11.6792 14.0023 -7.16489 14.0023 7.81692 GPRESSAVG: 3171000 -3.06181 -3.93885 -7.28489 -3.85902 -11.5299 14.5408 -7.29746 13.5099 7.8896 TIMING: 3171000 CPU: 8269.33, 0.00266214/step Wall: 8269.33, 0.00266214/step, 5.04994 hours remaining, 213.058594 MB of memory in use. ENERGY: 3171000 591.1464 1794.9309 1729.2728 94.7162 -212561.6310 18317.4213 0.0000 0.0000 34449.0896 -155585.0537 298.7604 -190034.1433 -155493.0393 298.4567 6.9792 37.1448 561007.2167 -2.1985 -2.2340 PRESSURE: 3172000 -133.445 144.645 -263.72 144.645 70.9649 110.294 -263.719 110.293 -3.25042 GPRESSURE: 3172000 -67.7668 197.039 -236.293 -20.2238 92.8715 48.909 -294.511 67.8001 18.6816 PRESSAVG: 3172000 40.1645 -9.00265 19.6845 -9.00266 -9.48751 3.71176 19.6845 3.71182 -31.0514 GPRESSAVG: 3172000 40.5599 -8.66745 19.8932 -9.12632 -9.80785 3.69646 19.4928 3.72108 -31.1407 TIMING: 3172000 CPU: 8271.9, 0.00256841/step Wall: 8271.9, 0.00256841/step, 4.87141 hours remaining, 213.058594 MB of memory in use. ENERGY: 3172000 607.7360 1794.5686 1732.6917 104.8795 -212230.5171 18144.8830 0.0000 0.0000 34595.9703 -155249.7879 300.0342 -189845.7583 -155156.3451 299.4136 -21.9102 14.5954 562056.1169 -0.1248 -0.1295 LDB: ============= START OF LOAD BALANCING ============== 8275.93 LDB: ============== END OF LOAD BALANCING =============== 8275.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8275.93 LDB: ============= START OF LOAD BALANCING ============== 8276.19 LDB: Largest compute 5795 load 0.023021 is 19.3% of average load 0.119054 LDB: Average compute 0.001331 is 1.1% of average load 0.119054 LDB: TIME 8276.19 LOAD: AVG 0.119054 MAX 0.166422 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.449 MB LDB: TIME 8276.19 LOAD: AVG 0.119054 MAX 0.166422 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: TIME 8276.19 LOAD: AVG 0.119054 MAX 0.166422 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8276.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8276.2 PRESSURE: 3173000 276.519 -107.705 -89.6163 -107.706 -31.2155 101.573 -89.617 101.573 46.8559 GPRESSURE: 3173000 315.897 8.17774 -104.783 -5.45817 -4.1282 128.767 -116.294 169.306 84.6016 PRESSAVG: 3173000 4.89374 27.843 20.3148 27.843 3.63833 -29.408 20.3148 -29.408 1.48802 GPRESSAVG: 3173000 4.79141 27.7006 19.8616 27.6848 3.7461 -30.0067 20.9699 -28.7985 1.50586 TIMING: 3173000 CPU: 8274.48, 0.00258588/step Wall: 8274.48, 0.00258588/step, 4.90383 hours remaining, 211.695312 MB of memory in use. ENERGY: 3173000 632.4806 1733.6227 1732.6827 124.3594 -212436.9562 18348.3027 0.0000 0.0000 34584.8684 -155280.6397 299.9379 -189865.5081 -155192.6880 299.8120 97.3866 132.1236 561375.6551 3.3400 3.3478 PRESSURE: 3174000 63.8653 -10.8652 -182.068 -10.8665 -67.4986 28.0477 -182.069 28.0475 -109.747 GPRESSURE: 3174000 32.6346 -100.701 -252.908 -14.6836 26.1221 87.6801 -123.169 27.4971 -58.3932 PRESSAVG: 3174000 12.192 -11.3266 -36.5177 -11.3266 18.6773 -1.58633 -36.5176 -1.58636 -17.129 GPRESSAVG: 3174000 12.0699 -11.6409 -36.1327 -10.9594 18.5739 -1.21256 -37.0797 -1.73098 -16.8017 TIMING: 3174000 CPU: 8277.04, 0.00255808/step Wall: 8277.04, 0.00255808/step, 4.8504 hours remaining, 211.894531 MB of memory in use. ENERGY: 3174000 575.2222 1765.0179 1711.6412 100.5515 -212337.2114 18267.1091 0.0000 0.0000 34554.8377 -155362.8317 299.6775 -189917.6694 -155265.9337 299.6192 -37.7934 0.1212 562032.6702 4.5801 4.6140 PRESSURE: 3175000 -84.5889 -19.7799 23.8157 -19.779 -52.0315 -55.9531 23.815 -55.9538 -120.451 GPRESSURE: 3175000 -46.3267 -14.2838 -34.0787 -24.1256 -10.3471 -48.4776 115.08 -27.1643 -90.6655 PRESSAVG: 3175000 33.8496 3.88211 -1.12539 3.88211 -9.18748 9.09813 -1.12539 9.09812 -22.0989 GPRESSAVG: 3175000 34.0362 3.75035 -1.12127 3.75515 -9.08415 9.04846 -0.94072 8.55868 -22.423 TIMING: 3175000 CPU: 8279.6, 0.00256297/step Wall: 8279.6, 0.00256297/step, 4.85896 hours remaining, 211.894531 MB of memory in use. ENERGY: 3175000 624.6448 1835.2441 1733.3293 98.6724 -212417.0809 18044.3754 0.0000 0.0000 34566.4566 -155514.3581 299.7782 -190080.8147 -155420.4697 298.8171 -85.6903 -49.1131 560564.3317 0.8544 0.8430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3175000 WRITING COORDINATES TO DCD FILE MD.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 -76.7019 -47.7543 110.808 -47.7548 26.4038 -124.415 110.809 -124.414 -179.529 GPRESSURE: 3176000 -40.9521 -37.2575 36.3838 -7.56045 63.5539 -72.4595 164.405 -198.287 -158.865 PRESSAVG: 3176000 5.05999 1.70954 -27.2882 1.70961 17.541 2.8009 -27.2882 2.80089 -16.2627 GPRESSAVG: 3176000 4.82512 1.95891 -27.5504 1.29534 17.7387 2.09333 -26.9387 3.62824 -16.4015 TIMING: 3176000 CPU: 8282.21, 0.00260499/step Wall: 8282.21, 0.00260499/step, 4.93791 hours remaining, 211.894531 MB of memory in use. ENERGY: 3176000 611.8431 1858.8895 1747.3712 102.4532 -212404.0312 18016.4411 0.0000 0.0000 34585.7061 -155481.3270 299.9452 -190067.0330 -155388.4968 299.4689 -76.6091 -45.4211 559385.9554 2.1128 2.0541 LDB: ============= START OF LOAD BALANCING ============== 8286.24 LDB: ============== END OF LOAD BALANCING =============== 8286.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8286.24 LDB: ============= START OF LOAD BALANCING ============== 8286.5 LDB: Largest compute 5795 load 0.022492 is 18.9% of average load 0.119095 LDB: Average compute 0.001336 is 1.1% of average load 0.119095 LDB: TIME 8286.5 LOAD: AVG 0.119095 MAX 0.164106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 8286.5 LOAD: AVG 0.119095 MAX 0.164106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 8286.5 LOAD: AVG 0.119095 MAX 0.164106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: ============== END OF LOAD BALANCING =============== 8286.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8286.51 PRESSURE: 3177000 37.1899 -66.9997 -88.5078 -66.9996 159.699 -126.556 -88.5074 -126.557 -285.363 GPRESSURE: 3177000 74.7251 -86.3694 -138.665 -18.0745 209.938 -228.449 -46.2677 -43.5382 -286.31 PRESSAVG: 3177000 17.3918 3.15878 13.1281 3.1588 -9.43343 30.3767 13.1282 30.3766 -13.4828 GPRESSAVG: 3177000 17.2256 2.50106 13.0777 3.51725 -9.38392 30.4249 12.8875 29.7816 -13.3004 TIMING: 3177000 CPU: 8284.78, 0.00257766/step Wall: 8284.78, 0.00257766/step, 4.88538 hours remaining, 210.605469 MB of memory in use. ENERGY: 3177000 601.5426 1770.1429 1716.5148 105.8426 -212744.7861 18375.7597 0.0000 0.0000 34528.3011 -155646.6825 299.4473 -190174.9836 -155554.1929 298.4662 -29.4911 -0.5489 562212.1361 -1.8415 -1.8195 PRESSURE: 3178000 50.6286 -1.83008 84.4434 -1.83026 -71.4945 -1.48601 84.443 -1.48498 -106.757 GPRESSURE: 3178000 48.9736 -25.84 -22.0483 30.0742 -0.842636 -85.2698 85.5203 59.3737 -83.2259 PRESSAVG: 3178000 29.9156 -8.67421 2.69842 -8.6742 -8.18522 9.76472 2.69841 9.76471 -10.3836 GPRESSAVG: 3178000 29.8859 -8.37201 2.29182 -8.31315 -8.17844 10.5253 3.13618 9.3008 -10.6837 TIMING: 3178000 CPU: 8287.35, 0.00256139/step Wall: 8287.35, 0.00256139/step, 4.85383 hours remaining, 210.808594 MB of memory in use. ENERGY: 3178000 570.5250 1798.9725 1723.6060 104.1941 -212302.7748 18091.9802 0.0000 0.0000 34294.4277 -155719.0692 297.4191 -190013.4969 -155623.5402 298.7100 -42.5411 -11.6983 560769.7246 3.7823 3.6746 PRESSURE: 3179000 39.0516 -40.4786 7.00304 -40.4782 66.4549 138.741 7.00295 138.739 22.4979 GPRESSURE: 3179000 58.0683 14.1035 -4.49435 -27.2014 136.29 203.728 -20.2513 34.2146 31.4314 PRESSAVG: 3179000 -43.3185 -16.8714 17.2487 -16.8715 10.8389 -12.6645 17.2487 -12.6645 48.3654 GPRESSAVG: 3179000 -43.2092 -16.8681 17.396 -17.3602 10.6042 -12.6258 17.119 -12.1369 48.513 TIMING: 3179000 CPU: 8289.92, 0.00256881/step Wall: 8289.92, 0.00256881/step, 4.86718 hours remaining, 210.808594 MB of memory in use. ENERGY: 3179000 592.8698 1760.1509 1737.3656 108.7302 -212639.6170 18398.6089 0.0000 0.0000 34461.5712 -155580.3202 298.8686 -190041.8914 -155485.3573 298.6614 42.6681 75.2634 561349.8214 5.2953 5.3026 PRESSURE: 3180000 -21.023 -16.586 124.384 -16.5869 -93.3649 15.0507 124.383 15.0511 -64.0745 GPRESSURE: 3180000 22.918 -7.69993 112.697 31.0401 -117.185 23.4226 124.842 70.4708 12.4605 PRESSAVG: 3180000 37.3991 26.4853 19.4957 26.4853 -55.0069 18.8403 19.4957 18.8403 4.91944 GPRESSAVG: 3180000 37.4258 26.625 20.2939 26.4953 -55.1519 18.7815 19.2709 18.65 5.05623 TIMING: 3180000 CPU: 8292.48, 0.00256965/step Wall: 8292.48, 0.00256965/step, 4.86806 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: 3180000 581.9382 1818.1854 1740.5831 106.5913 -212317.3240 18144.3772 0.0000 0.0000 34481.9133 -155443.7356 299.0450 -189925.6489 -155351.8219 299.1371 -59.4875 -27.2689 560857.8697 -4.2295 -4.2233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3180000 WRITING COORDINATES TO DCD FILE MD.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 ============== 8296.55 LDB: ============== END OF LOAD BALANCING =============== 8296.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8296.55 LDB: ============= START OF LOAD BALANCING ============== 8296.81 LDB: Largest compute 5795 load 0.023642 is 19.9% of average load 0.119080 LDB: Average compute 0.001336 is 1.1% of average load 0.119080 LDB: TIME 8296.81 LOAD: AVG 0.11908 MAX 0.166664 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.867 MB LDB: TIME 8296.81 LOAD: AVG 0.11908 MAX 0.166664 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.867 MB LDB: TIME 8296.81 LOAD: AVG 0.11908 MAX 0.166664 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8296.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8296.82 PRESSURE: 3181000 120.86 8.922 -96.9001 8.92228 -230.021 -187.951 -96.9014 -187.95 106.746 GPRESSURE: 3181000 126.182 85.128 -56.3505 -38.6522 -135.174 -192.946 -138.323 -219.585 106.406 PRESSAVG: 3181000 -25.07 12.9126 28.3483 12.9126 27.286 17.8368 28.3483 17.8368 5.96536 GPRESSAVG: 3181000 -25.0492 12.5185 27.8362 12.9347 27.5437 17.9828 28.7012 18.1049 5.61558 TIMING: 3181000 CPU: 8295.09, 0.0026099/step Wall: 8295.09, 0.0026099/step, 4.94359 hours remaining, 211.003906 MB of memory in use. ENERGY: 3181000 625.3783 1819.4415 1725.8432 88.1750 -212573.9759 18416.1601 0.0000 0.0000 34440.4527 -155458.5250 298.6855 -189898.9777 -155369.2725 298.9654 -0.8050 32.4712 562266.3281 2.7271 2.7034 PRESSURE: 3182000 -148.017 -23.682 117.247 -23.6811 136.714 63.4534 117.246 63.4541 -61.6131 GPRESSURE: 3182000 -150.63 -55.9814 91.978 -24.6495 170.02 56.2166 119.099 125.339 9.40687 PRESSAVG: 3182000 42.7541 2.15796 -8.35038 2.15792 -25.9675 -5.25368 -8.35039 -5.25372 -5.16021 GPRESSAVG: 3182000 42.8727 2.92114 -8.27788 1.88491 -26.1955 -5.11712 -8.70935 -5.45678 -5.12374 TIMING: 3182000 CPU: 8297.67, 0.00257252/step Wall: 8297.67, 0.00257252/step, 4.87207 hours remaining, 211.207031 MB of memory in use. ENERGY: 3182000 583.4428 1810.6820 1725.9629 106.2750 -212342.8734 18185.5103 0.0000 0.0000 34497.2447 -155433.7557 299.1780 -189931.0004 -155341.2843 298.5186 -24.3053 9.5990 559885.7468 3.8755 3.8512 PRESSURE: 3183000 -154.298 -34.462 105.055 -34.4617 -138.944 -159.222 105.056 -159.223 -331.877 GPRESSURE: 3183000 -130.587 -73.5909 135.986 -48.8859 -89.8998 -161.196 -23.3054 -166.931 -293.525 PRESSAVG: 3183000 -22.0657 2.79626 -9.65557 2.79628 9.1308 -16.6264 -9.65554 -16.6264 15.1253 GPRESSAVG: 3183000 -22.0114 2.45615 -9.99598 2.55178 9.15259 -17.103 -9.271 -16.4449 15.3006 TIMING: 3183000 CPU: 8300.24, 0.00256793/step Wall: 8300.24, 0.00256793/step, 4.86266 hours remaining, 211.207031 MB of memory in use. ENERGY: 3183000 631.4125 1744.7140 1733.2209 103.2805 -212074.8247 18021.7609 0.0000 0.0000 34287.0632 -155553.3728 297.3552 -189840.4360 -155458.2936 299.1244 -208.3728 -171.3370 563107.2488 0.7301 0.8139 PRESSURE: 3184000 -434.731 168.827 105.918 168.826 -280.448 -147.326 105.918 -147.326 42.4978 GPRESSURE: 3184000 -411.627 89.74 89.0496 162.223 -252.999 -151.663 214.828 -81.3994 85.3617 PRESSAVG: 3184000 -2.06306 18.1448 4.14714 18.1448 -12.5533 -1.43591 4.14718 -1.4359 15.7462 GPRESSAVG: 3184000 -2.04094 17.5671 4.71854 18.6194 -12.4431 -1.33692 3.92163 -1.2682 15.6733 TIMING: 3184000 CPU: 8302.81, 0.00257016/step Wall: 8302.81, 0.00257016/step, 4.86617 hours remaining, 211.207031 MB of memory in use. ENERGY: 3184000 587.0001 1787.3160 1714.9045 99.6704 -212141.1898 17966.0624 0.0000 0.0000 34390.5165 -155595.7200 298.2524 -189986.2365 -155496.7143 299.5607 -224.2270 -193.0879 561418.9059 0.3766 0.3964 LDB: ============= START OF LOAD BALANCING ============== 8306.84 LDB: ============== END OF LOAD BALANCING =============== 8306.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8306.84 LDB: ============= START OF LOAD BALANCING ============== 8307.1 LDB: Largest compute 5795 load 0.023748 is 20.0% of average load 0.119019 LDB: Average compute 0.001336 is 1.1% of average load 0.119019 LDB: TIME 8307.1 LOAD: AVG 0.119019 MAX 0.168328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 8307.1 LOAD: AVG 0.119019 MAX 0.168328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 8307.1 LOAD: AVG 0.119019 MAX 0.168328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8307.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8307.11 PRESSURE: 3185000 68.1006 12.2925 96.0912 12.2926 -53.8556 -52.4125 96.0901 -52.4124 128.627 GPRESSURE: 3185000 123.45 40.7795 -29.6395 -13.9722 -24.2217 -44.1399 170.904 -43.9224 146.958 PRESSAVG: 3185000 21.1085 -0.696542 -33.2316 -0.696526 -6.81469 12.3272 -33.2315 12.3272 -4.50255 GPRESSAVG: 3185000 20.984 -0.624374 -33.5286 -0.862446 -6.79048 12.2458 -32.5289 12.817 -4.46637 TIMING: 3185000 CPU: 8305.39, 0.00258104/step Wall: 8305.39, 0.00258104/step, 4.88606 hours remaining, 210.746094 MB of memory in use. ENERGY: 3185000 583.9184 1795.1116 1750.4273 99.0794 -212673.5123 18289.4165 0.0000 0.0000 34354.0185 -155801.5406 297.9359 -190155.5590 -155709.9054 297.9870 47.6241 82.0622 559292.3520 3.2637 3.2424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3185000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3185000 WRITING COORDINATES TO RESTART FILE AT STEP 3185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3186000 -30.93 221.264 -46.5903 221.265 -136.365 97.8185 -46.5912 97.8184 -22.9918 GPRESSURE: 3186000 18.0417 277.214 -65.4134 147.614 -142.528 58.8191 -56.4781 134.191 34.0289 PRESSAVG: 3186000 -9.76361 9.37341 12.8305 9.3734 -9.72788 27.9661 12.8305 27.9661 16.7258 GPRESSAVG: 3186000 -9.6892 9.62116 12.8158 9.43655 -9.76256 27.9346 12.3196 28.236 16.7773 TIMING: 3186000 CPU: 8307.97, 0.00258749/step Wall: 8307.97, 0.00258749/step, 4.89754 hours remaining, 210.746094 MB of memory in use. ENERGY: 3186000 575.6678 1815.4423 1713.4647 98.0190 -212573.9530 18212.5526 0.0000 0.0000 34402.4456 -155756.3610 298.3558 -190158.8066 -155662.4743 297.8055 -63.4289 -30.1524 561631.8962 -0.9219 -0.8915 PRESSURE: 3187000 -107.697 -74.2834 65.3363 -74.2835 -226.589 -195.765 65.3372 -195.765 123.579 GPRESSURE: 3187000 -116.793 -17.5613 69.5453 -59.7209 -172.279 -213.996 143.164 -285.427 178.041 PRESSAVG: 3187000 -5.32994 27.4653 2.74861 27.4653 -4.77548 -19.0399 2.7486 -19.0399 18.0988 GPRESSAVG: 3187000 -5.48963 27.5379 2.96377 27.1461 -4.57637 -19.0334 2.93098 -19.3852 17.8544 TIMING: 3187000 CPU: 8310.54, 0.00256171/step Wall: 8310.54, 0.00256171/step, 4.84804 hours remaining, 210.746094 MB of memory in use. ENERGY: 3187000 589.7087 1802.3507 1728.1075 106.2201 -212545.0486 18201.4610 0.0000 0.0000 34597.4931 -155519.7074 300.0474 -190117.2005 -155421.8140 298.4595 -70.2356 -37.0102 561959.3977 2.6645 2.5961 PRESSURE: 3188000 -360.158 83.1119 -55.5166 83.1119 -126.072 -147.073 -55.5166 -147.073 -85.4654 GPRESSURE: 3188000 -309.504 85.2442 49.901 72.142 -128.162 -274.25 -150.348 -61.7212 -21.1339 PRESSAVG: 3188000 3.11015 -0.844554 7.50162 -0.844555 20.3772 -16.2885 7.50163 -16.2885 6.63766 GPRESSAVG: 3188000 3.00484 -0.968923 7.56666 -1.04851 20.1696 -16.5087 7.51033 -16.2063 6.77078 TIMING: 3188000 CPU: 8313.1, 0.0025633/step Wall: 8313.1, 0.0025633/step, 4.85033 hours remaining, 210.746094 MB of memory in use. ENERGY: 3188000 609.9272 1803.7709 1745.6571 98.4170 -212473.2596 17934.4696 0.0000 0.0000 34517.5565 -155763.4613 299.3542 -190281.0177 -155664.2240 298.4525 -190.5651 -152.9331 561536.7419 10.0417 9.9817 LDB: ============= START OF LOAD BALANCING ============== 8317.14 LDB: ============== END OF LOAD BALANCING =============== 8317.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8317.14 LDB: ============= START OF LOAD BALANCING ============== 8317.4 LDB: Largest compute 5795 load 0.024046 is 20.2% of average load 0.119015 LDB: Average compute 0.001347 is 1.1% of average load 0.119015 LDB: TIME 8317.4 LOAD: AVG 0.119015 MAX 0.167033 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 8317.4 LOAD: AVG 0.119015 MAX 0.167033 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 8317.4 LOAD: AVG 0.119015 MAX 0.167033 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: ============== END OF LOAD BALANCING =============== 8317.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8317.41 PRESSURE: 3189000 -12.4127 -220.173 -154.972 -220.172 -135.705 -79.8126 -154.971 -79.8136 -12.5399 GPRESSURE: 3189000 72.2302 -222.986 -102.222 -231.34 -132.613 -41.6546 -90.5493 -88.1759 -17.8946 PRESSAVG: 3189000 15.4993 1.83165 20.0178 1.83165 23.7427 -19.9542 20.0178 -19.9542 -25.069 GPRESSAVG: 3189000 15.4718 2.07653 19.863 2.30485 23.647 -19.6895 20.4014 -19.8486 -25.3334 TIMING: 3189000 CPU: 8315.68, 0.00258134/step Wall: 8315.68, 0.00258134/step, 4.88374 hours remaining, 210.234375 MB of memory in use. ENERGY: 3189000 608.8252 1791.1890 1751.8167 98.4996 -212473.8929 18161.8877 0.0000 0.0000 34370.1064 -155691.5684 298.0754 -190061.6748 -155605.9267 298.7166 -53.5524 -26.0925 560610.3820 4.7243 4.5951 WRITING COORDINATES TO DCD FILE MD.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: 3190000 -236.206 159.783 136.454 159.784 -22.6089 -27.9066 136.454 -27.9072 -106.227 GPRESSURE: 3190000 -188.43 175.462 173.697 130.289 3.00825 -20.5737 80.8775 46.8921 -92.4108 PRESSAVG: 3190000 0.668256 -3.43237 11.4904 -3.43236 -2.81719 6.29334 11.4904 6.29337 -4.30003 GPRESSAVG: 3190000 0.670983 -4.19692 11.6791 -3.50853 -2.79568 6.48408 11.2407 6.32186 -4.30641 TIMING: 3190000 CPU: 8318.31, 0.00262622/step Wall: 8318.31, 0.00262622/step, 4.96793 hours remaining, 210.234375 MB of memory 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 599.8659 1779.5048 1765.0579 97.5001 -212403.2042 18146.0407 0.0000 0.0000 34525.2779 -155489.9569 299.4211 -190015.2349 -155394.7990 298.4468 -121.6806 -92.6108 562373.5082 -2.1497 -2.1437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3190000 PRESSURE: 3191000 44.3286 66.8653 140.905 66.8649 -169.365 156.529 140.904 156.531 -155.184 GPRESSURE: 3191000 8.29115 129.023 172.01 35.0594 -119.075 121.886 66.8078 143.396 -74.005 PRESSAVG: 3191000 -32.8728 16.2851 17.6007 16.2851 8.26903 38.8762 17.6007 38.8763 5.1772 GPRESSAVG: 3191000 -32.8618 16.7591 17.7008 16.2576 8.28898 38.9984 17.4372 39.0087 4.94456 TIMING: 3191000 CPU: 8320.88, 0.00257546/step Wall: 8320.88, 0.00257546/step, 4.87119 hours remaining, 210.234375 MB of memory in use. ENERGY: 3191000 627.6149 1772.6401 1723.6753 108.1647 -212121.3707 18156.9417 0.0000 0.0000 34448.1995 -155284.1345 298.7527 -189732.3339 -155198.5558 299.0856 -93.4070 -61.5963 562808.1603 -6.4755 -6.5428 PRESSURE: 3192000 7.30083 20.902 -24.931 20.9013 270.325 57.6343 -24.9305 57.6336 -264.148 GPRESSURE: 3192000 37.7657 -43.3236 -78.437 26.9149 270.984 124.098 -24.3827 -57.9661 -197.702 PRESSAVG: 3192000 -6.67558 14.2354 7.10108 14.2354 15.3461 10.1558 7.10109 10.1558 -4.97094 GPRESSAVG: 3192000 -6.59911 14.4066 7.08031 14.5135 15.0913 10.2517 7.24188 9.91443 -4.98 TIMING: 3192000 CPU: 8323.45, 0.00256633/step Wall: 8323.45, 0.00256633/step, 4.85322 hours remaining, 210.234375 MB of memory in use. ENERGY: 3192000 595.6169 1797.5467 1739.8733 107.0541 -212571.8207 18486.4100 0.0000 0.0000 34733.1705 -155112.1492 301.2241 -189845.3198 -155015.9691 299.8422 4.4924 37.0160 562917.2271 1.2332 1.1707 LDB: ============= START OF LOAD BALANCING ============== 8327.48 LDB: ============== END OF LOAD BALANCING =============== 8327.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8327.49 LDB: ============= START OF LOAD BALANCING ============== 8327.74 LDB: Largest compute 5795 load 0.023883 is 20.1% of average load 0.119032 LDB: Average compute 0.001348 is 1.1% of average load 0.119032 LDB: TIME 8327.75 LOAD: AVG 0.119032 MAX 0.16261 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 8327.75 LOAD: AVG 0.119032 MAX 0.16261 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 8327.75 LOAD: AVG 0.119032 MAX 0.16261 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8327.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8327.75 PRESSURE: 3193000 93.3743 43.769 16.412 43.7693 128.814 -72.145 16.4118 -72.1448 -51.9076 GPRESSURE: 3193000 138.437 81.6877 -1.73387 5.6069 91.8136 -173.776 -59.6526 2.71041 27.4786 PRESSAVG: 3193000 -6.08022 10.9859 0.0253859 10.9859 35.6782 3.0032 0.0253525 3.0032 -25.9681 GPRESSAVG: 3193000 -6.14163 11.0941 -0.0548785 10.725 35.9473 2.57599 0.100566 3.32857 -26.4031 TIMING: 3193000 CPU: 8326.03, 0.00258196/step Wall: 8326.03, 0.00258196/step, 4.88205 hours remaining, 211.515625 MB of memory in use. ENERGY: 3193000 600.1288 1801.1886 1717.2049 91.4350 -212231.9508 18226.4180 0.0000 0.0000 34809.8240 -154985.7514 301.8888 -189795.5755 -154891.6040 300.0129 56.7603 85.9098 562202.9969 1.2100 1.1342 PRESSURE: 3194000 -135.67 104.607 53.0833 104.607 52.1983 -73.2554 53.0836 -73.2554 75.7573 GPRESSURE: 3194000 -81.9642 57.1692 196.676 160.747 158.104 -109.36 9.09577 12.1087 24.6478 PRESSAVG: 3194000 -15.7092 21.4109 -8.19823 21.4109 22.558 -0.496183 -8.19824 -0.496214 13.1916 GPRESSAVG: 3194000 -16.0462 20.9454 -8.10609 21.4062 22.4839 0.0636986 -8.31751 -0.335611 13.3339 TIMING: 3194000 CPU: 8328.59, 0.00256348/step Wall: 8328.59, 0.00256348/step, 4.84641 hours remaining, 211.585938 MB of memory in use. ENERGY: 3194000 583.3941 1724.2881 1762.2324 100.3315 -212135.2509 18233.5251 0.0000 0.0000 34613.7545 -155117.7252 300.1884 -189731.4797 -155015.2834 299.9214 -2.5713 33.5959 563129.0035 6.6801 6.5905 WRITING COORDINATES TO DCD FILE MD.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: 3195000 14.3735 -63.3821 54.8523 -63.3812 -4.6835 -183.134 54.8527 -183.135 80.8635 GPRESSURE: 3195000 92.1268 -48.9452 -39.1584 -109.15 60.1446 -214.617 37.1095 -170.873 26.7512 PRESSAVG: 3195000 -11.5545 -10.3998 -7.04137 -10.3999 13.289 16.5216 -7.04136 16.5216 7.39536 GPRESSAVG: 3195000 -11.4127 -9.82549 -6.66832 -10.123 12.9994 16.2292 -7.30304 16.6952 6.9817 TIMING: 3195000 CPU: 8332.21, 0.0036211/step Wall: 8332.21, 0.0036211/step, 6.84488 hours remaining, 211.585938 MB of memory in use. ENERGY: 3195000 610.4009 1837.4870 1754.8502 93.7467 -212267.5060 18227.4208 0.0000 0.0000 34507.0914 -155236.5090 299.2634 -189743.6004 -155151.8269 299.2441 30.1845 59.6742 560819.9632 3.0433 2.8561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3195000 PRESSURE: 3196000 125.727 -75.4036 62.772 -75.4027 74.6618 -2.97951 62.7715 -2.97891 -96.6022 GPRESSURE: 3196000 211.186 -111.796 55.3119 -40.8822 74.6117 81.2053 -14.5798 -3.24722 -91.5606 PRESSAVG: 3196000 14.1333 -10.3825 1.42276 -10.3824 28.4283 12.7044 1.4228 12.7044 -51.3518 GPRESSAVG: 3196000 14.0866 -10.9363 1.18947 -10.0515 28.2471 12.9015 1.60811 12.5994 -51.0264 TIMING: 3196000 CPU: 8334.79, 0.00258009/step Wall: 8334.79, 0.00258009/step, 4.87636 hours remaining, 211.585938 MB of memory in use. ENERGY: 3196000 580.9452 1727.4944 1743.1186 105.0236 -212723.2922 18403.9687 0.0000 0.0000 34768.8304 -155393.9113 301.5333 -190162.7417 -155298.4492 299.6147 34.5955 64.7455 561755.3193 -2.9301 -2.8975 LDB: ============= START OF LOAD BALANCING ============== 8338.83 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8338.83 LDB: =============== DONE WITH MIGRATION ================ 8338.83 LDB: ============= START OF LOAD BALANCING ============== 8339.09 LDB: Largest compute 5795 load 0.024247 is 20.4% of average load 0.119119 LDB: Average compute 0.001346 is 1.1% of average load 0.119119 LDB: TIME 8339.09 LOAD: AVG 0.119119 MAX 0.16316 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.34 MB LDB: TIME 8339.09 LOAD: AVG 0.119119 MAX 0.16316 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.34 MB LDB: TIME 8339.09 LOAD: AVG 0.119119 MAX 0.16316 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.34 MB LDB: ============== END OF LOAD BALANCING =============== 8339.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8339.1 PRESSURE: 3197000 75.0616 27.1287 99.8298 27.1286 19.7861 -24.5203 99.83 -24.5199 117.548 GPRESSURE: 3197000 92.1001 28.1252 106.057 -28.7948 108.815 14.9442 84.7047 7.68357 101.753 PRESSAVG: 3197000 26.27 -0.735543 5.29502 -0.735531 -46.8444 4.35673 5.29503 4.35672 34.6053 GPRESSAVG: 3197000 26.2183 -0.953614 5.2906 -0.886778 -46.5958 4.33941 5.31517 4.47812 34.2989 TIMING: 3197000 CPU: 8337.37, 0.00257977/step Wall: 8337.37, 0.00257977/step, 4.87504 hours remaining, 211.316406 MB of memory in use. ENERGY: 3197000 619.1276 1754.5349 1731.1014 103.0072 -212269.3862 18306.9510 0.0000 0.0000 34541.5206 -155213.1434 299.5620 -189754.6640 -155126.8528 299.3565 70.7986 100.8893 562087.5017 4.6770 4.6405 PRESSURE: 3198000 -241.128 146.947 181.761 146.946 184.178 -104.831 181.761 -104.83 -119.28 GPRESSURE: 3198000 -142.619 191.263 277.05 152.436 166.75 -126.554 161.428 -77.7496 -115.553 PRESSAVG: 3198000 28.8801 -7.88575 12.8786 -7.88576 -29.1939 -0.647976 12.8786 -0.648003 -12.339 GPRESSAVG: 3198000 29.0964 -7.13738 12.9873 -8.06829 -29.3593 -0.735702 12.7109 -0.683226 -12.4428 TIMING: 3198000 CPU: 8339.94, 0.00256084/step Wall: 8339.94, 0.00256084/step, 4.83857 hours remaining, 211.386719 MB of memory in use. ENERGY: 3198000 589.2113 1821.7660 1738.7602 88.3592 -212285.6625 18100.6070 0.0000 0.0000 34476.4043 -155470.5547 298.9973 -189946.9590 -155377.6088 299.8866 -58.7435 -30.4742 561715.6365 -4.2176 -4.2353 PRESSURE: 3199000 -260.63 0.189518 -57.6982 0.190064 124.703 41.2634 -57.6977 41.2625 104.443 GPRESSURE: 3199000 -203.505 4.54009 -52.7564 47.8835 165.939 46.44 -23.7577 -50.9809 98.7877 PRESSAVG: 3199000 9.61879 46.1531 4.63406 46.1531 -33.2752 -13.3198 4.63402 -13.3199 34.9675 GPRESSAVG: 3199000 9.63148 46.2932 4.65152 45.8603 -33.1707 -13.1566 4.46211 -13.3192 34.743 TIMING: 3199000 CPU: 8342.5, 0.00256922/step Wall: 8342.5, 0.00256922/step, 4.85369 hours remaining, 211.386719 MB of memory in use. ENERGY: 3199000 613.1696 1781.2615 1724.0151 97.7590 -212608.8783 18544.9017 0.0000 0.0000 34675.0263 -155172.7451 300.7198 -189847.7714 -155078.4648 299.3705 -10.4945 20.4072 561856.2784 3.7704 3.7346 PRESSURE: 3200000 -10.3166 -47.1233 9.01572 -47.1235 -17.7289 36.4746 9.01532 36.4733 -215.905 GPRESSURE: 3200000 -15.8479 -38.8308 -2.32307 -99.9608 36.4358 105.069 -2.15394 34.0911 -176.969 PRESSAVG: 3200000 -36.5111 -16.7608 -10.283 -16.7608 16.2381 -23.778 -10.283 -23.778 7.09505 GPRESSAVG: 3200000 -36.7203 -17.3532 -10.5758 -16.6631 16.3972 -23.7268 -9.95661 -24.1099 7.32583 TIMING: 3200000 CPU: 8345.07, 0.00256734/step Wall: 8345.07, 0.00256734/step, 4.84941 hours remaining, 211.386719 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: 3200000 566.6553 1755.8740 1755.4195 110.5669 -212197.2533 18263.1470 0.0000 0.0000 34385.0743 -155360.5163 298.2052 -189745.5906 -155271.3050 299.5627 -81.3169 -52.1272 563786.3483 -4.3927 -4.3324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3200000 WRITING COORDINATES TO RESTART FILE AT STEP 3200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8349.13 LDB: ============== END OF LOAD BALANCING =============== 8349.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8349.13 LDB: ============= START OF LOAD BALANCING ============== 8349.39 LDB: Largest compute 5795 load 0.024431 is 20.5% of average load 0.119040 LDB: Average compute 0.001340 is 1.1% of average load 0.119040 LDB: TIME 8349.39 LOAD: AVG 0.11904 MAX 0.16544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.375 MB LDB: TIME 8349.39 LOAD: AVG 0.11904 MAX 0.16544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 8349.39 LOAD: AVG 0.11904 MAX 0.16544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8349.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8349.4 PRESSURE: 3201000 8.61839 79.8883 -195.326 79.888 -170.935 -61.0803 -195.326 -61.0803 -415.39 GPRESSURE: 3201000 47.4171 3.69908 -255.388 189.159 -195.712 -87.5655 -119.95 -68.8391 -341.485 PRESSAVG: 3201000 8.44741 17.2062 -3.04934 17.2062 -12.1895 -6.29336 -3.04937 -6.2934 -5.59479 GPRESSAVG: 3201000 8.35162 17.3446 -3.16301 17.5244 -12.349 -6.17854 -3.05958 -6.17759 -5.3463 TIMING: 3201000 CPU: 8347.68, 0.00260675/step Wall: 8347.68, 0.00260675/step, 4.92315 hours remaining, 210.808594 MB of memory in use. ENERGY: 3201000 589.4260 1826.0449 1708.0071 100.5875 -212095.0718 17982.0864 0.0000 0.0000 34524.6449 -155364.2751 299.4156 -189888.9200 -155269.8317 298.3214 -192.5687 -163.2599 561617.6507 -3.1123 -3.1146 PRESSURE: 3202000 -9.62974 -46.4785 -79.4047 -46.4793 62.6499 -53.4509 -79.4037 -53.4503 -238.12 GPRESSURE: 3202000 26.0797 -46.4376 -44.8876 -106.345 110.358 -111.119 -27.9715 -30.4792 -221.546 PRESSAVG: 3202000 -10.4297 26.8554 -24.1006 26.8554 28.8082 -13.9108 -24.1006 -13.9108 -35.7057 GPRESSAVG: 3202000 -10.0751 26.782 -24.0073 26.7048 28.5597 -14.5581 -24.3826 -13.2875 -35.7575 TIMING: 3202000 CPU: 8350.24, 0.00255648/step Wall: 8350.24, 0.00255648/step, 4.82748 hours remaining, 210.808594 MB of memory in use. ENERGY: 3202000 590.1795 1766.6210 1714.7059 108.1152 -212084.0275 18089.1102 0.0000 0.0000 34540.7529 -155274.5428 299.5553 -189815.2957 -155176.1131 299.0946 -61.7001 -28.3696 561096.1555 -5.7757 -5.7576 PRESSURE: 3203000 59.9322 -43.9092 -56.9116 -43.9089 25.5651 65.5745 -56.9118 65.5727 302.493 GPRESSURE: 3203000 138.275 -137.11 98.6496 4.37526 61.8187 88.7175 -104.113 -5.33933 280.133 PRESSAVG: 3203000 16.4575 -31.7332 -10.4388 -31.7332 -6.97242 -12.7399 -10.4388 -12.7399 -2.10845 GPRESSAVG: 3203000 16.311 -31.6589 -9.95926 -32.0898 -6.90402 -12.1776 -10.4871 -13.5967 -1.88694 TIMING: 3203000 CPU: 8352.79, 0.00255496/step Wall: 8352.79, 0.00255496/step, 4.8239 hours remaining, 210.808594 MB of memory in use. ENERGY: 3203000 613.6622 1800.4984 1746.2331 116.4565 -212158.8108 18310.1739 0.0000 0.0000 34549.9346 -155021.8521 299.6350 -189571.7867 -154923.3716 299.5311 129.3300 160.0756 562765.9446 2.4589 2.5067 PRESSURE: 3204000 -125.329 29.306 -93.5139 29.3064 -103.687 130.465 -93.514 130.464 -1.80051 GPRESSURE: 3204000 -41.7828 48.4847 -55.7283 22.2514 -76.9575 125.381 -113.038 81.4568 -22.657 PRESSAVG: 3204000 -1.17069 -8.2783 -13.5634 -8.27826 -3.04002 -19.593 -13.5634 -19.593 10.87 GPRESSAVG: 3204000 -1.07362 -8.42553 -14.2629 -8.28278 -2.96973 -19.6138 -13.0299 -19.0909 10.6237 TIMING: 3204000 CPU: 8355.35, 0.00256205/step Wall: 8355.35, 0.00256205/step, 4.83657 hours remaining, 210.808594 MB of memory in use. ENERGY: 3204000 615.2656 1755.8902 1697.6711 101.9799 -212242.4307 18248.7575 0.0000 0.0000 34493.4101 -155329.4563 299.1447 -189822.8665 -155235.1730 299.3231 -76.9389 -47.1325 561870.0910 2.2198 2.1935 LDB: ============= START OF LOAD BALANCING ============== 8359.39 LDB: ============== END OF LOAD BALANCING =============== 8359.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8359.39 LDB: ============= START OF LOAD BALANCING ============== 8359.64 LDB: Largest compute 5795 load 0.024249 is 20.4% of average load 0.119095 LDB: Average compute 0.001346 is 1.1% of average load 0.119095 LDB: TIME 8359.65 LOAD: AVG 0.119095 MAX 0.161746 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.285 MB LDB: TIME 8359.65 LOAD: AVG 0.119095 MAX 0.161746 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: TIME 8359.65 LOAD: AVG 0.119095 MAX 0.161746 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.305 MB LDB: ============== END OF LOAD BALANCING =============== 8359.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8359.65 WRITING COORDINATES TO DCD FILE MD.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: 3205000 131.289 -28.2023 49.8748 -28.2032 307.848 -62.2829 49.8756 -62.2814 123.538 GPRESSURE: 3205000 175.1 45.7996 50.339 -70.0251 318.644 -41.6008 33.1198 -59.0905 171.057 PRESSAVG: 3205000 12.1663 11.2011 -5.6201 11.2011 18.7233 4.03928 -5.62012 4.03932 -15.1538 GPRESSAVG: 3205000 12.1636 11.4571 -5.47442 11.2086 18.6911 4.25306 -5.59385 3.72001 -14.8374 TIMING: 3205000 CPU: 8358.03, 0.00267537/step Wall: 8358.03, 0.00267538/step, 5.04977 hours remaining, 211.320312 MB of memory in use. ENERGY: 3205000 626.8694 1816.6011 1725.3931 97.3749 -213327.6457 18822.0914 0.0000 0.0000 34267.6888 -155971.6271 297.1872 -190239.3159 -155886.6505 298.3240 187.5582 221.6004 560584.2138 5.2453 5.3391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3205000 PRESSURE: 3206000 -459.531 -146.641 -30.5198 -146.642 -169.935 -127.603 -30.5192 -127.602 -72.9307 GPRESSURE: 3206000 -377.509 -30.3491 -135.839 -215.278 -176.572 -94.2086 -24.3879 -173.73 -44.4009 PRESSAVG: 3206000 -3.54003 23.9782 -10.874 23.9782 8.17256 22.8037 -10.874 22.8037 -1.49237 GPRESSAVG: 3206000 -3.71635 23.6911 -10.4588 24.2728 8.24104 22.7748 -11.6745 22.7556 -1.49491 TIMING: 3206000 CPU: 8360.6, 0.00256858/step Wall: 8360.6, 0.00256858/step, 4.84748 hours remaining, 211.320312 MB of memory in use. ENERGY: 3206000 613.5865 1754.3606 1739.5500 91.8448 -211798.4266 17859.1768 0.0000 0.0000 34348.5549 -155391.3530 297.8885 -189739.9079 -155291.9601 298.7905 -234.1322 -199.4938 561971.2587 1.0467 1.0099 PRESSURE: 3207000 -159.95 34.5583 -14.0866 34.559 -11.2333 84.1096 -14.0865 84.1102 -100.436 GPRESSURE: 3207000 -200.08 29.7211 -23.7709 24.2636 59.319 106.327 -38.8359 94.9544 -29.9195 PRESSAVG: 3207000 -3.85742 6.49881 43.8461 6.4988 -1.835 5.23234 43.8461 5.23234 14.153 GPRESSAVG: 3207000 -3.5108 6.94757 43.9048 6.08934 -2.04553 5.50503 44.0039 4.92916 13.9904 TIMING: 3207000 CPU: 8363.16, 0.00256876/step Wall: 8363.16, 0.00256876/step, 4.84711 hours remaining, 211.320312 MB of memory in use. ENERGY: 3207000 631.8452 1848.3118 1761.6554 115.4288 -212057.5709 18016.6782 0.0000 0.0000 34264.2132 -155419.4384 297.1570 -189683.6516 -155324.3359 299.1191 -90.5398 -56.8936 559951.6301 2.8202 2.8114 PRESSURE: 3208000 54.7381 -21.2771 9.97304 -21.2768 333.134 108.423 9.97302 108.423 261.24 GPRESSURE: 3208000 176.202 -12.2708 104.163 41.4322 360.208 85.3661 -46.3719 218.048 215.145 PRESSAVG: 3208000 -9.79681 15.7126 -1.52703 15.7126 14.372 6.85647 -1.52704 6.8565 5.99271 GPRESSAVG: 3208000 -9.96354 15.3277 -1.98935 16.0041 14.2123 6.89814 -1.26672 7.00739 6.30766 TIMING: 3208000 CPU: 8365.74, 0.00257035/step Wall: 8365.74, 0.00257035/step, 4.8494 hours remaining, 211.320312 MB of memory in use. ENERGY: 3208000 612.4755 1777.3124 1736.2044 93.5903 -212120.6044 18315.9473 0.0000 0.0000 34366.2030 -155218.8715 298.0415 -189585.0745 -155128.4169 299.3208 216.3705 250.5185 560916.9289 3.5226 3.5188 LDB: ============= START OF LOAD BALANCING ============== 8369.77 LDB: ============== END OF LOAD BALANCING =============== 8369.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8369.77 LDB: ============= START OF LOAD BALANCING ============== 8370.03 LDB: Largest compute 5795 load 0.023737 is 19.9% of average load 0.119042 LDB: Average compute 0.001345 is 1.1% of average load 0.119042 LDB: TIME 8370.04 LOAD: AVG 0.119042 MAX 0.16094 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.859 MB LDB: TIME 8370.04 LOAD: AVG 0.119042 MAX 0.16094 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: TIME 8370.04 LOAD: AVG 0.119042 MAX 0.16094 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: ============== END OF LOAD BALANCING =============== 8370.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8370.04 PRESSURE: 3209000 13.8121 170.455 103.774 170.456 84.456 162.139 103.774 162.138 -186.418 GPRESSURE: 3209000 24.8634 133.329 145.779 206.747 69.548 250.783 103.88 128.88 -85.9387 PRESSAVG: 3209000 14.7856 9.40722 21.267 9.40726 41.6605 16.1393 21.2669 16.1393 -53.5027 GPRESSAVG: 3209000 15.2151 9.58833 21.3714 9.12877 41.7094 15.5612 21.1341 16.6343 -53.8663 TIMING: 3209000 CPU: 8368.32, 0.00258085/step Wall: 8368.32, 0.00258085/step, 4.86848 hours remaining, 211.121094 MB of memory in use. ENERGY: 3209000 585.6833 1813.1086 1772.5658 109.8889 -212147.9550 18126.5324 0.0000 0.0000 34784.1153 -154956.0606 301.6659 -189740.1759 -154865.6156 300.0330 -29.3832 2.8242 561242.2123 0.9811 1.0194 WRITING VELOCITIES TO RESTART FILE AT STEP 3210000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3210000 WRITING COORDINATES TO RESTART FILE AT STEP 3210000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3210000 14.0821 -24.1542 -16.6641 -24.1538 90.9755 221.164 -16.6646 221.165 61.7207 GPRESSURE: 3210000 25.3532 -56.5448 -17.9379 71.743 164.546 147.841 20.5076 248.186 78.8269 PRESSAVG: 3210000 9.57114 36.1324 -2.05905 36.1323 -24.8526 -9.69282 -2.05903 -9.69282 16.3232 GPRESSAVG: 3210000 9.59455 36.1495 -2.34139 36.6894 -25.0159 -9.08388 -2.23208 -10.3485 16.3405 TIMING: 3210000 CPU: 8370.92, 0.0026011/step Wall: 8370.92, 0.0026011/step, 4.90596 hours remaining, 211.121094 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: 3210000 590.8970 1785.7663 1727.8071 110.2053 -212205.8998 18274.4466 0.0000 0.0000 34521.6009 -155195.1765 299.3892 -189716.7774 -155109.9094 300.3545 55.5927 89.5753 562313.0820 0.3473 0.3064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3210000 PRESSURE: 3211000 48.2091 110.786 -125.771 110.786 -6.50704 -0.662313 -125.771 -0.662429 176.202 GPRESSURE: 3211000 122.904 123.285 -87.5975 62.988 22.5789 -87.8146 -105.734 1.76939 155.862 PRESSAVG: 3211000 -38.6966 -1.21186 -5.35351 -1.21185 48.6464 20.9976 -5.35348 20.9976 -11.7943 GPRESSAVG: 3211000 -38.9316 -0.327144 -5.2946 -2.15981 48.7898 20.3708 -5.50522 21.2538 -11.9436 TIMING: 3211000 CPU: 8373.5, 0.0025783/step Wall: 8373.5, 0.0025783/step, 4.86224 hours remaining, 211.121094 MB of memory in use. ENERGY: 3211000 560.8633 1772.5194 1742.6698 88.5762 -212382.6397 18541.3071 0.0000 0.0000 34644.2749 -155032.4290 300.4531 -189676.7038 -154939.4641 299.4253 72.6347 100.4485 562832.8399 -0.6148 -0.6951 PRESSURE: 3212000 -79.713 -101.819 19.3951 -101.82 228.386 -129.833 19.3945 -129.832 155.073 GPRESSURE: 3212000 -22.815 -99.4488 -8.94116 -149.666 214.588 -147.486 40.1747 -125.126 218.957 PRESSAVG: 3212000 -14.8157 -14.9223 1.45757 -14.9223 14.9928 47.4755 1.45757 47.4756 -4.11207 GPRESSAVG: 3212000 -14.843 -15.5392 1.21717 -14.1937 14.9425 47.3488 2.08922 47.7708 -3.86354 TIMING: 3212000 CPU: 8376.07, 0.00257638/step Wall: 8376.07, 0.00257638/step, 4.8579 hours remaining, 211.121094 MB of memory in use. ENERGY: 3212000 568.1727 1765.2671 1742.1601 109.5697 -212353.9236 18261.7134 0.0000 0.0000 34641.4084 -155265.6322 300.4283 -189907.0406 -155170.3409 299.8255 101.2488 136.9098 561393.4139 -1.3116 -1.2547 LDB: ============= START OF LOAD BALANCING ============== 8380.11 LDB: ============== END OF LOAD BALANCING =============== 8380.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8380.11 LDB: ============= START OF LOAD BALANCING ============== 8380.37 LDB: Largest compute 5795 load 0.025131 is 21.1% of average load 0.119004 LDB: Average compute 0.001352 is 1.1% of average load 0.119004 LDB: TIME 8380.37 LOAD: AVG 0.119004 MAX 0.163943 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.41 MB LDB: TIME 8380.37 LOAD: AVG 0.119004 MAX 0.163943 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.465 MB LDB: TIME 8380.37 LOAD: AVG 0.119004 MAX 0.163943 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.465 MB LDB: ============== END OF LOAD BALANCING =============== 8380.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8380.38 PRESSURE: 3213000 10.5767 -141.802 -12.3941 -141.801 193.689 -124.544 -12.395 -124.545 -119.134 GPRESSURE: 3213000 62.6935 -97.2603 -37.1251 -266.53 218.016 -90.4881 71.1641 -74.9244 -94.6168 PRESSAVG: 3213000 33.1623 -8.04085 -1.12729 -8.04087 16.2385 -40.5008 -1.12724 -40.5008 -41.9585 GPRESSAVG: 3213000 33.4012 -7.94837 -1.00842 -8.1748 16.2607 -40.3686 -1.51162 -40.4584 -41.9022 TIMING: 3213000 CPU: 8378.66, 0.00258648/step Wall: 8378.66, 0.00258648/step, 4.87624 hours remaining, 212.148438 MB of memory in use. ENERGY: 3213000 612.9011 1760.7636 1758.9731 116.3725 -212275.0292 18259.6045 0.0000 0.0000 34540.1543 -155226.2601 299.5501 -189766.4143 -155138.9695 299.6218 28.3771 62.0310 561626.1657 2.4808 2.5865 PRESSURE: 3214000 -247.184 -68.3228 9.66371 -68.3238 -221.792 -35.4549 9.66303 -35.4546 126.82 GPRESSURE: 3214000 -237.113 2.77848 -18.6176 -86.8947 -146.068 -75.2545 36.0114 49.4623 141.13 PRESSAVG: 3214000 -9.41894 20.0566 16.1932 20.0566 17.9977 -33.4355 16.1932 -33.4355 -14.229 GPRESSAVG: 3214000 -9.38908 20.0569 16.1706 20.171 17.914 -33.4713 16.1764 -33.0059 -14.2765 TIMING: 3214000 CPU: 8381.23, 0.00257528/step Wall: 8381.23, 0.00257528/step, 4.85441 hours remaining, 212.218750 MB of memory in use. ENERGY: 3214000 582.5350 1795.2789 1751.1409 94.0334 -212156.4632 18069.7687 0.0000 0.0000 34382.5903 -155481.1159 298.1837 -189863.7063 -155389.3103 298.9866 -114.0521 -80.6837 562740.8387 -1.8834 -1.9172 PRESSURE: 3215000 185.615 -11.282 118.435 -11.2816 -33.8925 75.7818 118.435 75.7823 -145.686 GPRESSURE: 3215000 262.153 -21.9578 193.635 -70.3278 16.5483 81.0259 27.4968 51.9019 -160.665 PRESSAVG: 3215000 -6.04038 49.4306 10.9098 49.4306 18.4377 -17.4524 10.9098 -17.4524 -0.947724 GPRESSAVG: 3215000 -6.03715 49.7462 11.1179 48.9627 18.5458 -16.8222 10.7436 -17.6209 -0.781649 TIMING: 3215000 CPU: 8383.8, 0.00257135/step Wall: 8383.8, 0.00257135/step, 4.84629 hours remaining, 212.218750 MB of memory in use. ENERGY: 3215000 632.2532 1732.4453 1725.2409 91.2075 -212267.7671 18423.4616 0.0000 0.0000 34260.6805 -155402.4781 297.1264 -189663.1586 -155310.7126 298.4141 2.0123 39.3457 561958.9811 3.8165 3.9090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3215000 WRITING COORDINATES TO DCD FILE MD.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 -114.909 -158.736 -23.561 -158.737 62.9663 92.8899 -23.5598 92.8894 -162.976 GPRESSURE: 3216000 -116.524 -53.5533 -19.5427 -211.31 87.3766 156.104 -100.351 90.3227 -89.2936 PRESSAVG: 3216000 -5.73093 -3.36768 8.66544 -3.36768 33.7034 -18.1723 8.66543 -18.1723 -43.2437 GPRESSAVG: 3216000 -5.88612 -3.27442 8.47328 -3.34755 33.8379 -17.9826 8.99278 -18.4137 -43.4221 TIMING: 3216000 CPU: 8386.38, 0.00257956/step Wall: 8386.38, 0.00257956/step, 4.86104 hours remaining, 212.218750 MB of memory in use. ENERGY: 3216000 595.0689 1743.9768 1737.8479 100.4486 -212120.3245 18194.8085 0.0000 0.0000 34502.8377 -155245.3360 299.2265 -189748.1738 -155148.2639 298.8556 -71.6396 -39.4804 562522.1647 -5.0904 -5.1568 LDB: ============= START OF LOAD BALANCING ============== 8390.42 LDB: ============== END OF LOAD BALANCING =============== 8390.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8390.42 LDB: ============= START OF LOAD BALANCING ============== 8390.68 LDB: Largest compute 5795 load 0.024650 is 20.7% of average load 0.118968 LDB: Average compute 0.001346 is 1.1% of average load 0.118968 LDB: TIME 8390.68 LOAD: AVG 0.118968 MAX 0.161474 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.32 MB LDB: TIME 8390.68 LOAD: AVG 0.118968 MAX 0.161474 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: TIME 8390.68 LOAD: AVG 0.118968 MAX 0.161474 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8390.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8390.69 PRESSURE: 3217000 -9.60142 4.17546 -137.651 4.17473 12.9188 10.1524 -137.653 10.1523 89.8558 GPRESSURE: 3217000 4.63092 0.371732 -122.546 -26.9336 101.077 -51.263 -130.174 10.6545 79.0413 PRESSAVG: 3217000 17.1355 -6.98355 9.87545 -6.98357 -14.4226 4.96525 9.87543 4.96524 17.4963 GPRESSAVG: 3217000 16.7938 -7.09292 10.0961 -7.05669 -14.2043 4.60875 10.0179 4.96929 17.7229 TIMING: 3217000 CPU: 8388.96, 0.00257978/step Wall: 8388.96, 0.00257978/step, 4.86073 hours remaining, 212.027344 MB of memory in use. ENERGY: 3217000 582.6562 1758.5910 1751.0218 96.3360 -212014.0507 18200.0883 0.0000 0.0000 34631.3484 -154994.0090 300.3410 -189625.3574 -154902.0866 299.7584 31.0577 61.5830 563276.0369 6.7364 6.7708 PRESSURE: 3218000 148.683 38.8565 -150.812 38.858 -273.249 -58.952 -150.812 -58.9514 22.3873 GPRESSURE: 3218000 163.62 10.1587 -148.73 71.0539 -155.421 9.64366 -143.313 -40.6973 -14.0688 PRESSAVG: 3218000 8.35336 -28.7355 -14.494 -28.7355 -35.8398 -12.9494 -14.494 -12.9495 19.5238 GPRESSAVG: 3218000 8.4761 -29.0243 -14.4592 -28.9372 -35.9971 -13.138 -14.9398 -12.5829 19.2124 TIMING: 3218000 CPU: 8391.53, 0.00256629/step Wall: 8391.53, 0.00256629/step, 4.83461 hours remaining, 212.027344 MB of memory in use. ENERGY: 3218000 590.2710 1707.1749 1727.9459 103.7649 -212317.3878 18350.1916 0.0000 0.0000 34559.4241 -155278.6154 299.7172 -189838.0394 -155188.4037 299.5475 -34.0598 -1.9568 562959.0329 -2.6542 -2.7695 PRESSURE: 3219000 -29.2395 -125.331 -2.38354 -125.33 -11.7037 34.6561 -2.38323 34.6566 -19.8989 GPRESSURE: 3219000 56.4096 -133.839 17.1808 -95.1875 6.40165 95.6669 57.9888 24.9308 -17.6631 PRESSAVG: 3219000 1.96916 -41.406 17.2849 -41.406 -26.8696 -5.46613 17.2848 -5.46613 24.9363 GPRESSAVG: 3219000 1.84824 -41.2442 17.5579 -41.111 -27.1579 -5.81234 17.5362 -5.11568 25.215 TIMING: 3219000 CPU: 8394.1, 0.00256772/step Wall: 8394.1, 0.00256772/step, 4.83658 hours remaining, 212.027344 MB of memory in use. ENERGY: 3219000 593.5977 1762.2555 1716.0690 100.0370 -212544.5047 18324.6134 0.0000 0.0000 34696.2932 -155351.6390 300.9042 -190047.9321 -155260.3865 299.6313 -20.2807 15.0494 561823.1588 0.0120 -0.0316 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3220000 WRITING COORDINATES TO RESTART FILE AT STEP 3220000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3220000 114.843 -104.909 -131.514 -104.91 -68.1775 -177.773 -131.513 -177.772 -218.786 GPRESSURE: 3220000 167.85 -90.5039 -151.317 -115.506 -40.0842 -136.088 -98.1638 -247.612 -194.886 PRESSAVG: 3220000 2.70942 7.31716 -15.9295 7.3172 0.123062 -8.81824 -15.9295 -8.81819 -7.3606 GPRESSAVG: 3220000 2.55481 7.34027 -16.0648 7.14948 0.424365 -8.4222 -15.9332 -9.08139 -7.59483 TIMING: 3220000 CPU: 8396.73, 0.00262955/step Wall: 8396.73, 0.00262955/step, 4.95232 hours remaining, 212.152344 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: 3220000 603.1562 1807.9939 1736.8375 102.6528 -212100.4103 18149.5356 0.0000 0.0000 34491.5585 -155208.6759 299.1287 -189700.2343 -155109.3207 299.1722 -57.3734 -22.3733 562686.1026 -1.5094 -1.5386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3220000 WRITING VELOCITIES TO RESTART FILE AT STEP 3220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8400.77 LDB: ============== END OF LOAD BALANCING =============== 8400.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8400.77 LDB: ============= START OF LOAD BALANCING ============== 8401.03 LDB: Largest compute 5795 load 0.025319 is 21.3% of average load 0.119073 LDB: Average compute 0.001348 is 1.1% of average load 0.119073 LDB: TIME 8401.03 LOAD: AVG 0.119073 MAX 0.164238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.547 MB LDB: TIME 8401.03 LOAD: AVG 0.119073 MAX 0.164238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.547 MB LDB: TIME 8401.03 LOAD: AVG 0.119073 MAX 0.164238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8401.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8401.04 PRESSURE: 3221000 -183.366 51.0638 -63.429 51.0638 -125.844 6.69264 -63.4293 6.69263 -44.7031 GPRESSURE: 3221000 -151 78.7673 43.8527 48.5417 -129.958 73.2605 20.4062 -85.0146 30.8354 PRESSAVG: 3221000 -2.07709 -18.2781 -24.1275 -18.2781 -8.52207 2.75788 -24.1275 2.75781 9.50734 GPRESSAVG: 3221000 -2.0715 -18.5086 -24.2252 -18.2071 -8.55082 2.94181 -23.8486 2.78919 9.55196 TIMING: 3221000 CPU: 8399.31, 0.00258248/step Wall: 8399.31, 0.00258248/step, 4.86296 hours remaining, 212.027344 MB of memory in use. ENERGY: 3221000 598.1746 1761.3804 1745.4081 91.0397 -212058.3859 17991.0389 0.0000 0.0000 34504.4182 -155366.9260 299.2402 -189871.3442 -155280.1047 299.3931 -117.9712 -83.3740 561496.7403 -0.3639 -0.3568 PRESSURE: 3222000 -190.77 193.004 -17.7307 193.004 -308.35 110.592 -17.7299 110.592 -153.574 GPRESSURE: 3222000 -146.744 203.924 -16.7883 82.5209 -301.107 136.818 -76.3406 60.956 -93.4204 PRESSAVG: 3222000 12.0353 -10.8728 -26.1368 -10.8728 -16.8711 3.84143 -26.1368 3.84146 10.4403 GPRESSAVG: 3222000 12.2191 -10.8697 -26.0042 -11.3126 -16.8532 3.56146 -26.5272 3.53562 10.249 TIMING: 3222000 CPU: 8401.88, 0.00256475/step Wall: 8401.88, 0.00256475/step, 4.82886 hours remaining, 212.230469 MB of memory in use. ENERGY: 3222000 634.8453 1793.6760 1777.4362 91.4321 -211816.2019 17893.6490 0.0000 0.0000 34295.8528 -155329.3106 297.4314 -189625.1633 -155238.2133 299.5033 -217.5648 -180.4237 561921.5893 1.8681 1.8716 PRESSURE: 3223000 233.982 134.978 -32.973 134.978 -90.0075 -20.4215 -32.9726 -20.4215 -175.973 GPRESSURE: 3223000 280.29 148.097 -3.55647 141.796 -64.3079 -108.515 74.9688 30.5944 -154.563 PRESSAVG: 3223000 1.26658 19.8594 3.98181 19.8594 12.4933 -2.17303 3.98185 -2.173 -6.98092 GPRESSAVG: 3223000 1.46336 19.8243 3.44797 20.0751 12.7516 -2.13178 3.89633 -1.86607 -7.04637 TIMING: 3223000 CPU: 8404.44, 0.00256544/step Wall: 8404.44, 0.00256544/step, 4.82944 hours remaining, 212.230469 MB of memory in use. ENERGY: 3223000 616.6958 1751.7486 1749.8560 95.3739 -212463.9014 18371.5545 0.0000 0.0000 34492.9802 -155385.6925 299.1410 -189878.6727 -155294.1014 299.0110 -10.6660 20.4731 561634.8071 2.2596 2.3895 PRESSURE: 3224000 -85.1113 -15.6956 77.0436 -15.6958 -282.847 -6.93746 77.0444 -6.93653 -12.7034 GPRESSURE: 3224000 -83.0475 -64.3307 163.037 28.3423 -236.321 -7.71056 19.8434 20.2503 43.0164 PRESSAVG: 3224000 2.30339 10.7301 -9.18324 10.7301 4.00602 4.90631 -9.18321 4.90628 -4.80201 GPRESSAVG: 3224000 2.15064 10.6367 -8.71799 11.2268 3.71398 5.09612 -9.0878 4.70723 -4.4463 TIMING: 3224000 CPU: 8407, 0.00255908/step Wall: 8407, 0.00255908/step, 4.81676 hours remaining, 212.230469 MB of memory in use. ENERGY: 3224000 603.6799 1792.3349 1752.9330 108.3425 -212247.0998 18124.5986 0.0000 0.0000 34217.9381 -155647.2728 296.7557 -189865.2109 -155556.2234 298.9471 -126.8873 -92.1174 561189.0269 0.5025 0.4728 LDB: ============= START OF LOAD BALANCING ============== 8411.04 LDB: ============== END OF LOAD BALANCING =============== 8411.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8411.04 LDB: ============= START OF LOAD BALANCING ============== 8411.3 LDB: Largest compute 5795 load 0.025386 is 21.3% of average load 0.119015 LDB: Average compute 0.001345 is 1.1% of average load 0.119015 LDB: TIME 8411.3 LOAD: AVG 0.119015 MAX 0.161526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.059 MB LDB: TIME 8411.3 LOAD: AVG 0.119015 MAX 0.161526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: TIME 8411.3 LOAD: AVG 0.119015 MAX 0.161526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8411.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8411.31 PRESSURE: 3225000 -1.02959 44.1326 -57.9734 44.1322 63.0594 72.0693 -57.9727 72.0691 7.78182 GPRESSURE: 3225000 9.68395 -16.7619 -60.2444 39.9371 106.323 148.517 -90.148 53.1521 45.9748 PRESSAVG: 3225000 -13.4049 21.8977 -2.18146 21.8977 1.58311 12.6 -2.18141 12.6 19.3635 GPRESSAVG: 3225000 -13.3126 21.9726 -2.10461 21.877 1.65666 12.4766 -2.15522 12.9267 19.3427 TIMING: 3225000 CPU: 8409.58, 0.00258227/step Wall: 8409.58, 0.00258227/step, 4.85969 hours remaining, 210.808594 MB of memory in use. ENERGY: 3225000 591.6604 1764.4285 1737.9861 102.2234 -212502.5941 18356.1595 0.0000 0.0000 34475.6631 -155474.4730 298.9908 -189950.1361 -155377.0330 299.0901 23.2706 53.9940 561157.0447 2.5139 2.5622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3225000 WRITING COORDINATES TO DCD FILE MD.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 418.837 -170.85 -104.862 -170.851 138.529 1.00647 -104.864 1.00753 228.733 GPRESSURE: 3226000 390.98 -157.011 -75.9509 -204.757 267.671 46.3442 -70.252 -35.5685 228.314 PRESSAVG: 3226000 -33.255 -45.9957 -3.08709 -45.9957 6.11181 4.8332 -3.08715 4.83321 45.8985 GPRESSAVG: 3226000 -33.224 -46.0109 -2.88237 -45.9339 6.26968 4.77837 -3.38798 4.78442 45.815 TIMING: 3226000 CPU: 8412.19, 0.00260718/step Wall: 8412.19, 0.00260718/step, 4.90583 hours remaining, 210.808594 MB of memory in use. ENERGY: 3226000 555.6560 1801.8773 1738.1050 102.8182 -212984.1399 18677.4122 0.0000 0.0000 34500.8175 -155607.4536 299.2090 -190108.2712 -155515.5088 299.0881 262.0328 295.6549 560640.7785 6.2517 6.2869 PRESSURE: 3227000 84.5379 135.681 43.0322 135.68 -31.4155 60.7542 43.0324 60.754 -14.9417 GPRESSURE: 3227000 117.975 125.802 22.3853 109.318 -15.1344 104.684 73.3004 100.795 26.1578 PRESSAVG: 3227000 -12.6528 -14.9117 -34.491 -14.9117 21.9528 15.055 -34.491 15.055 1.85888 GPRESSAVG: 3227000 -12.7102 -14.7421 -34.8681 -14.9843 21.9173 14.577 -33.8981 15.102 1.89032 TIMING: 3227000 CPU: 8414.77, 0.00257782/step Wall: 8414.77, 0.00257782/step, 4.84987 hours remaining, 210.808594 MB of memory in use. ENERGY: 3227000 611.0163 1758.3951 1733.5586 103.7883 -212595.8135 18477.4468 0.0000 0.0000 34365.7486 -155545.8599 298.0376 -189911.6084 -155453.4239 298.7477 12.7269 42.9994 564102.8144 3.7196 3.6991 PRESSURE: 3228000 -207.493 -60.6769 128.359 -60.6769 -37.1581 -129.265 128.36 -129.266 -107.464 GPRESSURE: 3228000 -204.884 45.49 134.547 -41.4284 -19.2572 -165.057 121.234 -52.9371 -29.5642 PRESSAVG: 3228000 -42.2354 8.74463 0.679235 8.74462 27.449 7.54088 0.679242 7.54096 2.55572 GPRESSAVG: 3228000 -42.2009 9.0062 0.909201 8.67216 27.4765 7.95505 0.811503 7.51573 2.81542 TIMING: 3228000 CPU: 8417.34, 0.00257367/step Wall: 8417.34, 0.00257367/step, 4.84136 hours remaining, 210.808594 MB of memory in use. ENERGY: 3228000 603.9743 1783.5220 1740.9989 88.5800 -212390.7083 18162.8781 0.0000 0.0000 34466.2234 -155544.5316 298.9090 -190010.7550 -155446.9620 299.4252 -117.3718 -84.5684 561031.4306 -4.0769 -3.9697 LDB: ============= START OF LOAD BALANCING ============== 8421.38 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8421.38 LDB: =============== DONE WITH MIGRATION ================ 8421.38 LDB: ============= START OF LOAD BALANCING ============== 8421.64 LDB: Largest compute 5795 load 0.026098 is 21.9% of average load 0.119009 LDB: Average compute 0.001350 is 1.1% of average load 0.119009 LDB: TIME 8421.64 LOAD: AVG 0.119009 MAX 0.164075 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.797 MB LDB: TIME 8421.64 LOAD: AVG 0.119009 MAX 0.164075 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.867 MB LDB: TIME 8421.64 LOAD: AVG 0.119009 MAX 0.164075 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.867 MB LDB: ============== END OF LOAD BALANCING =============== 8421.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8421.65 PRESSURE: 3229000 -104.581 -54.7905 -55.1052 -54.7904 -151.624 -88.0405 -55.1061 -88.041 -136.482 GPRESSURE: 3229000 -61.7853 -93.8976 -63.0769 22.7954 -107.92 -66.3693 -11.5442 -109.139 -137.19 PRESSAVG: 3229000 -36.5327 6.49737 -20.8688 6.49736 39.8339 -15.7391 -20.8688 -15.7392 6.79196 GPRESSAVG: 3229000 -36.2694 6.038 -20.77 6.5179 39.8351 -15.322 -21.0861 -16.0301 6.71483 TIMING: 3229000 CPU: 8419.92, 0.00258081/step Wall: 8419.92, 0.00258081/step, 4.85407 hours remaining, 211.117188 MB of memory in use. ENERGY: 3229000 632.7102 1809.5150 1733.1362 103.2286 -212467.8146 18181.8744 0.0000 0.0000 34714.8580 -155292.4921 301.0653 -190007.3501 -155194.9285 299.2238 -130.8956 -102.2982 562208.9226 3.3644 3.4268 WRITING COORDINATES TO DCD FILE MD.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: 3230000 61.126 -0.779435 -159.023 -0.779192 196.182 -130.972 -159.023 -130.973 293.86 GPRESSURE: 3230000 89.9938 -118.113 -189.475 40.9179 250.123 -138.782 -117.43 -122.992 310.101 PRESSAVG: 3230000 16.6479 15.138 -31.7484 15.138 15.6167 7.49129 -31.7484 7.49133 -22.0079 GPRESSAVG: 3230000 16.471 15.1317 -31.9633 15.5754 15.7375 6.75915 -31.7364 7.84955 -21.8878 TIMING: 3230000 CPU: 8422.51, 0.00258911/step Wall: 8422.51, 0.00258911/step, 4.86896 hours remaining, 211.117188 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: 3230000 629.0826 1801.9342 1743.2295 81.5979 -213059.7024 18795.0234 0.0000 0.0000 34544.3890 -155464.4458 299.5869 -190008.8347 -155360.1324 298.9270 183.7227 216.7391 561098.7863 3.4189 3.4402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3230000 PRESSURE: 3231000 41.8435 -8.18893 -172.081 -8.18809 135.82 52.0608 -172.082 52.0616 216.432 GPRESSURE: 3231000 88.0923 -30.3815 -110.8 -4.52137 150.222 30.8401 -160.178 9.05359 254.784 PRESSAVG: 3231000 12.1139 10.7438 -4.54855 10.7438 -9.09629 -26.0384 -4.54855 -26.0385 -5.65 GPRESSAVG: 3231000 12.3321 10.8375 -4.26789 10.1631 -8.94726 -25.9108 -4.57095 -25.7176 -5.93362 TIMING: 3231000 CPU: 8425.08, 0.00257298/step Wall: 8425.08, 0.00257298/step, 4.83791 hours remaining, 211.117188 MB of memory in use. ENERGY: 3231000 607.7012 1743.2803 1754.1720 104.2088 -212362.6515 18321.2013 0.0000 0.0000 34693.0164 -155139.0715 300.8758 -189832.0879 -155050.3963 299.4242 131.3653 164.3660 560819.5625 -0.8775 -0.8496 PRESSURE: 3232000 107.817 9.94606 114.471 9.94611 32.9988 -120.433 114.472 -120.432 -66.1455 GPRESSURE: 3232000 116.976 -29.6795 90.7983 45.7784 77.3832 4.43695 120.626 -165.126 -23.3393 PRESSAVG: 3232000 15.3168 13.2607 8.53788 13.2608 1.45495 -4.54225 8.53792 -4.54222 -32.2325 GPRESSAVG: 3232000 15.2727 13.2143 8.34173 13.7582 1.37884 -4.48156 8.38346 -4.63206 -32.155 TIMING: 3232000 CPU: 8427.66, 0.00257494/step Wall: 8427.66, 0.00257494/step, 4.84089 hours remaining, 211.117188 MB of memory in use. ENERGY: 3232000 630.9225 1735.2529 1754.2187 97.8955 -212638.6619 18238.6526 0.0000 0.0000 34680.6379 -155501.0818 300.7685 -190181.7197 -155411.5912 299.2509 24.8901 57.0067 560839.8635 -5.1536 -5.1678 LDB: ============= START OF LOAD BALANCING ============== 8431.69 LDB: ============== END OF LOAD BALANCING =============== 8431.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8431.69 LDB: ============= START OF LOAD BALANCING ============== 8431.95 LDB: Largest compute 5795 load 0.026244 is 22.1% of average load 0.118982 LDB: Average compute 0.001342 is 1.1% of average load 0.118982 LDB: TIME 8431.96 LOAD: AVG 0.118982 MAX 0.16311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 8431.96 LOAD: AVG 0.118982 MAX 0.16311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.176 MB LDB: TIME 8431.96 LOAD: AVG 0.118982 MAX 0.16311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8431.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8431.96 PRESSURE: 3233000 330.345 51.3898 40.2409 51.3892 122.156 104.331 40.2416 104.332 -29.6362 GPRESSURE: 3233000 335.864 41.3501 -9.06445 70.1199 188.359 133.017 55.2043 35.0284 -5.56301 PRESSAVG: 3233000 47.3896 -4.47461 9.53412 -4.47457 -18.4041 0.118467 9.53417 0.118441 -25.3751 GPRESSAVG: 3233000 47.5801 -4.70821 9.32895 -4.59412 -18.3035 0.102345 9.78579 0.0707524 -25.5468 TIMING: 3233000 CPU: 8430.24, 0.00258559/step Wall: 8430.24, 0.00258559/step, 4.86018 hours remaining, 210.542969 MB of memory in use. ENERGY: 3233000 591.2582 1788.4905 1732.4870 101.2430 -212581.8799 18509.4485 0.0000 0.0000 34638.2439 -155220.7087 300.4008 -189858.9526 -155128.9163 299.1159 140.9548 172.8866 560875.8047 1.2034 1.2433 PRESSURE: 3234000 -97.1128 -86.8984 -93.1003 -86.9001 -227.307 49.1196 -93.0991 49.1201 -128.062 GPRESSURE: 3234000 -112.316 -15.4236 -68.4714 -28.335 -167.115 64.5338 -82.4165 108.889 -65.9373 PRESSAVG: 3234000 38.7854 4.5166 -40.6706 4.51659 -26.2922 2.74749 -40.6706 2.74748 -14.2228 GPRESSAVG: 3234000 38.6313 4.8216 -40.4098 4.34052 -26.367 3.05832 -41.0435 2.36865 -13.9011 TIMING: 3234000 CPU: 8432.83, 0.00258109/step Wall: 8432.83, 0.00258109/step, 4.85101 hours remaining, 210.746094 MB of memory in use. ENERGY: 3234000 622.4252 1805.4688 1731.5625 88.7982 -212252.0374 18016.1583 0.0000 0.0000 34369.3409 -155618.2834 298.0687 -189987.6243 -155527.1840 299.3524 -150.8273 -115.1229 562205.6374 -0.5765 -0.5456 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3235000 WRITING COORDINATES TO RESTART FILE AT STEP 3235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3235000 -27.9618 -90.6117 -67.0481 -90.6113 259.834 -19.3671 -67.0476 -19.3685 -225.133 GPRESSURE: 3235000 -4.69272 -17.4218 -81.0975 -131.789 279.65 -20.1871 -7.32654 -17.5742 -165.49 PRESSAVG: 3235000 1.96122 11.5631 -10.9652 11.5631 9.459 -19.5031 -10.9652 -19.5031 -25.188 GPRESSAVG: 3235000 2.17136 11.3916 -11.103 11.8344 9.3699 -19.5685 -10.7093 -18.9154 -25.409 TIMING: 3235000 CPU: 8435.47, 0.00264034/step Wall: 8435.47, 0.00264034/step, 4.96164 hours remaining, 210.746094 MB of memory in use. ENERGY: 3235000 582.5685 1801.3542 1745.0716 103.3478 -212662.6602 18307.6549 0.0000 0.0000 34592.9494 -155529.7139 300.0080 -190122.6633 -155428.5046 298.9036 2.2463 36.4892 561562.6964 -4.5893 -4.6226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3235000 PRESSURE: 3236000 -743.364 -125.632 95.4666 -125.632 57.6713 -206.876 95.4668 -206.877 52.2495 GPRESSURE: 3236000 -681.697 -156.554 61.8638 -129.911 67.9841 -227.961 97.3832 -193.344 59.3972 PRESSAVG: 3236000 9.31481 -5.75348 3.62966 -5.7535 32.8579 -1.51394 3.62968 -1.51388 -31.8755 GPRESSAVG: 3236000 9.14944 -5.99872 3.94549 -5.57503 32.6589 -1.20815 3.27256 -2.16912 -31.7983 TIMING: 3236000 CPU: 8438.03, 0.00256212/step Wall: 8438.03, 0.00256212/step, 4.81393 hours remaining, 210.746094 MB of memory in use. ENERGY: 3236000 632.8565 1768.0231 1733.7164 100.4199 -211898.6671 18067.7814 0.0000 0.0000 34097.1225 -155498.7474 295.7079 -189595.8698 -155412.0079 298.7088 -211.1477 -184.7717 562602.2406 3.4324 3.3367 LDB: ============= START OF LOAD BALANCING ============== 8442.06 LDB: ============== END OF LOAD BALANCING =============== 8442.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8442.06 LDB: ============= START OF LOAD BALANCING ============== 8442.32 LDB: Largest compute 5795 load 0.025805 is 21.7% of average load 0.119046 LDB: Average compute 0.001345 is 1.1% of average load 0.119046 LDB: TIME 8442.32 LOAD: AVG 0.119046 MAX 0.161251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.598 MB LDB: TIME 8442.33 LOAD: AVG 0.119046 MAX 0.161251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.668 MB LDB: TIME 8442.33 LOAD: AVG 0.119046 MAX 0.161251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.668 MB LDB: ============== END OF LOAD BALANCING =============== 8442.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8442.33 PRESSURE: 3237000 100.736 81.4261 24.7915 81.4261 385.839 46.6474 24.7919 46.6466 20.8134 GPRESSURE: 3237000 127.448 32.7082 17.1521 -20.4481 422.502 32.2387 71.1372 69.1115 54.6543 PRESSAVG: 3237000 -23.7528 -0.0638827 -0.175466 -0.0638773 21.5398 12.9766 -0.175488 12.9766 -1.75172 GPRESSAVG: 3237000 -23.6272 0.106303 -0.0237573 -0.0989091 21.3316 12.6888 -0.125423 13.4388 -1.61066 TIMING: 3237000 CPU: 8440.6, 0.00257345/step Wall: 8440.6, 0.00257345/step, 4.83451 hours remaining, 211.437500 MB of memory in use. ENERGY: 3237000 597.5377 1747.5814 1744.1180 107.0648 -212244.2384 18358.1372 0.0000 0.0000 34639.3520 -155050.4474 300.4104 -189689.7994 -154962.2062 299.5041 169.1296 201.5349 560591.8310 -1.3216 -1.3021 PRESSURE: 3238000 -168.862 -64.2308 29.9616 -64.2309 -168.407 40.7512 29.9622 40.752 -232.013 GPRESSURE: 3238000 -150.535 -115.315 19.1691 -19.4915 -117.202 17.1182 4.95754 4.51636 -189.82 PRESSAVG: 3238000 -45.7709 23.1619 36.6803 23.1619 16.895 -7.0939 36.6803 -7.09393 28.1145 GPRESSAVG: 3238000 -45.8668 23.0452 36.3003 23.289 16.8329 -7.18894 36.6517 -6.89298 28.1797 TIMING: 3238000 CPU: 8443.16, 0.00255963/step Wall: 8443.16, 0.00255963/step, 4.80784 hours remaining, 211.437500 MB of memory in use. ENERGY: 3238000 625.6881 1765.9499 1744.1404 115.1455 -211965.7229 17959.5602 0.0000 0.0000 34580.7434 -155174.4954 299.9021 -189755.2387 -155081.3928 299.8784 -189.7606 -152.5190 563392.7256 -0.2538 -0.2847 PRESSURE: 3239000 -106.992 16.7987 -16.044 16.7998 -19.9223 -63.7013 -16.0423 -63.702 -206.587 GPRESSURE: 3239000 -72.9905 -36.4572 -1.35303 16.5193 1.89059 -89.8259 -73.9584 -73.6342 -174.637 PRESSAVG: 3239000 19.5638 2.29946 -16.4787 2.2995 -11.4724 -8.10328 -16.4787 -8.10327 -5.33095 GPRESSAVG: 3239000 19.3242 2.52869 -16.7831 2.15908 -11.6761 -8.26234 -16.3903 -8.65081 -4.9734 TIMING: 3239000 CPU: 8445.73, 0.00256635/step Wall: 8445.73, 0.00256635/step, 4.81974 hours remaining, 211.437500 MB of memory in use. ENERGY: 3239000 626.3110 1810.4789 1714.6181 107.1958 -212627.3702 18283.9086 0.0000 0.0000 34604.7409 -155480.1169 300.1103 -190084.8578 -155391.5051 299.0534 -111.1668 -81.9123 561817.7184 0.9202 0.8916 PRESSURE: 3240000 -36.9529 -119.644 -7.92294 -119.645 175.798 -108.03 -7.92225 -108.032 1.70234 GPRESSURE: 3240000 7.10105 -79.5908 9.12062 -117.369 242.123 -167.179 -66.1544 -157.261 -13.095 PRESSAVG: 3240000 -30.8363 -32.731 2.57689 -32.731 23.7683 -23.324 2.57689 -23.324 1.28746 GPRESSAVG: 3240000 -30.8401 -33.0359 2.8464 -32.8142 23.7317 -23.0188 2.34584 -22.9605 1.15685 TIMING: 3240000 CPU: 8448.3, 0.00257558/step Wall: 8448.3, 0.00257558/step, 4.83637 hours remaining, 211.437500 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: 3240000 585.6433 1814.2503 1740.6810 100.3174 -212722.3367 18412.1152 0.0000 0.0000 34425.8029 -155643.5267 298.5584 -190069.3296 -155550.5360 298.7989 46.8493 78.7095 560026.8285 -1.9268 -1.9839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3240000 WRITING COORDINATES TO DCD FILE MD.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 ============== 8452.37 LDB: ============== END OF LOAD BALANCING =============== 8452.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8452.37 LDB: ============= START OF LOAD BALANCING ============== 8452.63 LDB: Largest compute 5795 load 0.025046 is 21.0% of average load 0.119039 LDB: Average compute 0.001348 is 1.1% of average load 0.119039 LDB: TIME 8452.64 LOAD: AVG 0.119039 MAX 0.162891 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.703 MB LDB: TIME 8452.64 LOAD: AVG 0.119039 MAX 0.162891 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: TIME 8452.64 LOAD: AVG 0.119039 MAX 0.162891 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: ============== END OF LOAD BALANCING =============== 8452.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8452.64 PRESSURE: 3241000 -182.56 54.5897 37.8205 54.5898 -90.3093 -10.7387 37.8213 -10.7398 13.3482 GPRESSURE: 3241000 -95.2202 79.8794 13.308 -20.2238 -82.7965 -27.9961 8.34405 -32.5242 11.8389 PRESSAVG: 3241000 -19.1515 20.7666 -20.0478 20.7666 -11.9156 -7.77964 -20.0478 -7.77965 29.6377 GPRESSAVG: 3241000 -19.2091 21.2674 -20.5502 20.3709 -11.789 -7.56051 -19.9202 -7.84439 29.3666 TIMING: 3241000 CPU: 8450.92, 0.00262062/step Wall: 8450.92, 0.00262062/step, 4.92021 hours remaining, 213.058594 MB of memory in use. ENERGY: 3241000 631.3141 1707.0016 1742.4434 103.9009 -212590.0357 18325.1305 0.0000 0.0000 34563.1601 -155517.0851 299.7496 -190080.2452 -155432.7986 298.4734 -86.5070 -55.3926 562268.7463 -0.4764 -0.5438 PRESSURE: 3242000 -7.6293 51.1294 20.3701 51.1304 57.6525 40.383 20.3704 40.3824 25.3555 GPRESSURE: 3242000 85.7304 7.50003 55.1455 119.202 76.6013 67.4989 24.2059 14.6561 27.1357 PRESSAVG: 3242000 -8.47494 -6.69729 -7.90287 -6.69727 -11.7488 6.73184 -7.90286 6.7318 27.2851 GPRESSAVG: 3242000 -8.30041 -7.50227 -7.60076 -6.55609 -11.628 6.71435 -7.9851 6.42405 27.1417 TIMING: 3242000 CPU: 8453.49, 0.00256484/step Wall: 8453.49, 0.00256484/step, 4.81477 hours remaining, 213.128906 MB of memory in use. ENERGY: 3242000 571.2073 1779.4138 1773.0978 104.1069 -212383.3667 18220.3776 0.0000 0.0000 34548.2349 -155386.9285 299.6202 -189935.1634 -155289.1605 298.6098 25.1263 63.1558 559547.7214 2.3538 2.4044 PRESSURE: 3243000 -193.503 104.411 77.0262 104.412 -26.0595 -125.555 77.0257 -125.555 274.715 GPRESSURE: 3243000 -124.664 199.914 31.3413 -9.8826 21.3907 -124.666 107.863 -159.986 241.232 PRESSAVG: 3243000 20.0264 -16.4844 17.2245 -16.4844 11.5661 -6.95804 17.2245 -6.95802 -34.5501 GPRESSAVG: 3243000 19.8388 -16.3298 17.0483 -16.7661 11.3518 -6.62851 17.3072 -6.79536 -34.2919 TIMING: 3243000 CPU: 8456.05, 0.00256577/step Wall: 8456.05, 0.00256577/step, 4.81581 hours remaining, 213.128906 MB of memory in use. ENERGY: 3243000 598.6037 1785.0612 1751.9956 98.3311 -212326.6516 18329.6413 0.0000 0.0000 34607.0015 -155156.0171 300.1299 -189763.0186 -155057.6079 299.6155 18.3844 45.9862 562150.9661 -0.9859 -1.0338 PRESSURE: 3244000 -166.294 185.497 -260.301 185.496 -216.46 -39.5174 -260.301 -39.517 -13.8031 GPRESSURE: 3244000 -123.936 179.455 -200.27 126.328 -191.148 7.42441 -270.776 -45.2088 2.56456 PRESSAVG: 3244000 42.5369 -15.1465 -39.2262 -15.1465 -48.4907 -13.472 -39.2262 -13.472 36.0615 GPRESSAVG: 3244000 42.6879 -15.2258 -39.1498 -15.2842 -48.2584 -14.0865 -39.5087 -12.896 35.9405 TIMING: 3244000 CPU: 8458.62, 0.00256795/step Wall: 8458.62, 0.00256795/step, 4.81919 hours remaining, 213.128906 MB of memory in use. ENERGY: 3244000 664.4828 1767.2764 1731.8078 101.5763 -212490.4279 18237.4413 0.0000 0.0000 34537.0289 -155450.8143 299.5230 -189987.8432 -155360.0397 299.8096 -132.1854 -104.1734 562359.9432 10.0359 10.1233 LDB: ============= START OF LOAD BALANCING ============== 8462.66 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8462.66 LDB: =============== DONE WITH MIGRATION ================ 8462.66 LDB: ============= START OF LOAD BALANCING ============== 8462.91 LDB: Largest compute 5795 load 0.024150 is 20.3% of average load 0.118991 LDB: Average compute 0.001351 is 1.1% of average load 0.118991 LDB: TIME 8462.92 LOAD: AVG 0.118991 MAX 0.16114 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.598 MB LDB: TIME 8462.92 LOAD: AVG 0.118991 MAX 0.16114 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.797 MB LDB: TIME 8462.92 LOAD: AVG 0.118991 MAX 0.16114 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8462.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8462.92 WRITING VELOCITIES TO RESTART FILE AT STEP 3245000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3245000 WRITING COORDINATES TO RESTART FILE AT STEP 3245000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3245000 56.5353 240.14 210.345 240.139 77.9052 59.8427 210.346 59.8413 -174.651 GPRESSURE: 3245000 71.1414 182.191 193.337 302.664 134.131 76.0471 111.753 12.8784 -150.571 PRESSAVG: 3245000 -18.7326 23.3645 -3.00197 23.3645 15.1365 14.5298 -3.00196 14.5298 16.6689 GPRESSAVG: 3245000 -18.6463 23.495 -2.49529 23.6166 15.0963 14.8958 -3.45483 14.1788 16.8091 TIMING: 3245000 CPU: 8462.44, 0.00382001/step Wall: 8462.44, 0.00382001/step, 7.16783 hours remaining, 211.371094 MB of memory in use. ENERGY: 3245000 584.6261 1812.3255 1728.3101 99.6968 -212101.3264 18163.9691 0.0000 0.0000 34349.9558 -155362.4429 297.9006 -189712.3987 -155274.1765 299.5799 -13.4037 18.2339 563263.6531 4.3576 4.4197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3245000 PRESSURE: 3246000 -125.529 -10.5588 3.02156 -10.5588 -366.475 -24.8167 3.0214 -24.8155 -256.949 GPRESSURE: 3246000 -110.185 11.0628 65.2094 33.9626 -329.538 9.35991 -32.9359 -90.2807 -199.434 PRESSAVG: 3246000 36.5558 1.00948 -14.848 1.0095 -6.87896 12.1054 -14.848 12.1054 -27.093 GPRESSAVG: 3246000 36.58 1.05426 -14.9387 1.07131 -6.81774 12.1543 -14.4247 12.2114 -26.9836 TIMING: 3246000 CPU: 8465.02, 0.0025733/step Wall: 8465.02, 0.0025733/step, 4.8278 hours remaining, 211.371094 MB of memory in use. ENERGY: 3246000 608.3283 1745.6459 1752.1477 101.5727 -211947.5424 17902.0692 0.0000 0.0000 34687.3429 -155150.4356 300.8266 -189837.7785 -155061.2185 299.3027 -249.6511 -213.0524 562007.2826 0.8613 0.9262 PRESSURE: 3247000 -19.4328 -7.29381 6.49643 -7.29317 82.1486 -38.4043 6.49747 -38.4043 -98.1883 GPRESSURE: 3247000 8.74215 62.6722 62.1831 -14.0502 162.935 26.8597 -18.5221 -38.3258 -103.291 PRESSAVG: 3247000 -14.2907 7.78334 -3.57788 7.78334 20.2064 17.96 -3.5779 17.9601 1.11571 GPRESSAVG: 3247000 -14.4407 7.45431 -3.95214 8.08109 20.3694 18.2955 -3.63271 17.8215 1.25343 TIMING: 3247000 CPU: 8467.58, 0.002562/step Wall: 8467.58, 0.002562/step, 4.80589 hours remaining, 211.371094 MB of memory in use. ENERGY: 3247000 609.0217 1770.5685 1739.5353 103.9983 -212096.6135 18132.9682 0.0000 0.0000 34498.1835 -155242.3380 299.1861 -189740.5215 -155144.5988 299.6915 -11.8241 22.7955 559942.4378 2.3438 2.3940 PRESSURE: 3248000 -112.471 43.6905 89.7339 43.6919 -223.393 201.734 89.7338 201.733 -22.1774 GPRESSURE: 3248000 -90.8756 -21.4037 57.6121 69.7536 -231.226 255.636 64.9403 116.747 47.3594 PRESSAVG: 3248000 -0.281852 -2.22903 -12.4014 -2.22903 -20.1877 2.71986 -12.4014 2.71984 26.0513 GPRESSAVG: 3248000 -0.327252 -2.36823 -12.2148 -2.56278 -20.3196 2.65644 -12.2146 2.75504 26.2812 TIMING: 3248000 CPU: 8470.15, 0.00257629/step Wall: 8470.15, 0.00257629/step, 4.83197 hours remaining, 211.371094 MB of memory in use. ENERGY: 3248000 593.6453 1723.7665 1714.5419 95.7604 -212618.1279 18256.4593 0.0000 0.0000 34730.3697 -155503.5849 301.1998 -190233.9546 -155414.3442 299.1119 -119.3470 -91.5809 561159.0167 1.8606 1.8781 LDB: ============= START OF LOAD BALANCING ============== 8474.19 LDB: ============== END OF LOAD BALANCING =============== 8474.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8474.19 LDB: ============= START OF LOAD BALANCING ============== 8474.45 LDB: Largest compute 5795 load 0.024718 is 20.8% of average load 0.119108 LDB: Average compute 0.001348 is 1.1% of average load 0.119108 LDB: TIME 8474.45 LOAD: AVG 0.119108 MAX 0.162698 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.727 MB LDB: TIME 8474.45 LOAD: AVG 0.119108 MAX 0.162698 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.73 MB LDB: TIME 8474.45 LOAD: AVG 0.119108 MAX 0.162698 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.73 MB LDB: ============== END OF LOAD BALANCING =============== 8474.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8474.46 PRESSURE: 3249000 -258.649 30.6897 50.0048 30.6892 -97.4682 27.3302 50.0058 27.3297 -104.531 GPRESSURE: 3249000 -279.481 22.3269 34.9456 115.729 -85.2974 29.5701 5.77675 36.2962 5.49613 PRESSAVG: 3249000 -47.7555 -3.16567 0.394992 -3.16562 47.7812 -35.6354 0.394982 -35.6354 3.33058 GPRESSAVG: 3249000 -47.9545 -3.15778 0.638159 -2.83847 47.853 -35.5136 0.105311 -35.8974 3.54774 TIMING: 3249000 CPU: 8472.74, 0.00258324/step Wall: 8472.74, 0.00258324/step, 4.84429 hours remaining, 212.718750 MB of memory in use. ENERGY: 3249000 592.4649 1785.4978 1722.4012 111.9358 -211845.0029 17999.8318 0.0000 0.0000 34589.1292 -155043.7421 299.9749 -189632.8714 -154941.5631 300.4630 -153.5493 -119.7608 562846.3345 1.1188 1.1487 WRITING COORDINATES TO DCD FILE MD.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: 3250000 -205.595 179.231 66.2001 179.231 -372.289 -68.1379 66.2008 -68.1398 -97.3278 GPRESSURE: 3250000 -152.387 237.732 40.7608 168.616 -348.24 53.1523 52.7599 -127.582 -68.1014 PRESSAVG: 3250000 -12.2391 -4.29283 27.1545 -4.29282 -1.6724 -37.7461 27.1546 -37.746 21.7275 GPRESSAVG: 3250000 -12.0817 -4.006 27.1605 -4.54018 -1.57361 -37.6071 27.4177 -37.7434 21.6687 TIMING: 3250000 CPU: 8475.4, 0.00266261/step Wall: 8475.4, 0.00266261/step, 4.99239 hours remaining, 212.921875 MB of memory 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 584.6659 1764.0953 1719.4599 96.7266 -212066.6244 18055.2814 0.0000 0.0000 34690.7542 -155155.6411 300.8562 -189846.3953 -155063.4661 299.6406 -225.0705 -189.5760 563286.4730 2.6053 2.6711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250000 PRESSURE: 3251000 -68.1466 -30.5555 87.078 -30.5555 172.796 -40.9592 87.0782 -40.9576 -3.64767 GPRESSURE: 3251000 -5.41323 -138.695 43.8687 -51.8202 176.427 32.8383 46.7133 -68.4183 19.3124 PRESSAVG: 3251000 11.8842 0.401714 -32.4338 0.401731 -16.0388 -27.7503 -32.4338 -27.7503 19.3689 GPRESSAVG: 3251000 11.8548 0.0999619 -32.509 0.304824 -16.0263 -27.6734 -32.4205 -27.5574 19.2924 TIMING: 3251000 CPU: 8477.96, 0.0025598/step Wall: 8477.96, 0.0025598/step, 4.79892 hours remaining, 212.921875 MB of memory in use. ENERGY: 3251000 599.6902 1727.6300 1762.3696 104.7975 -213210.0560 18740.7357 0.0000 0.0000 34684.3445 -155590.4884 300.8006 -190274.8329 -155503.6085 298.8877 33.6671 63.4421 561109.0676 5.0714 5.0403 PRESSURE: 3252000 19.8544 -182.547 101.502 -182.547 38.875 58.1091 101.502 58.1086 141.588 GPRESSURE: 3252000 27.4608 -245.794 83.5875 -113.82 40.7416 18.238 140.755 154.406 234.28 PRESSAVG: 3252000 -28.2622 -22.5527 -22.599 -22.5528 24.8013 8.54483 -22.599 8.54476 -0.711329 GPRESSAVG: 3252000 -28.2828 -22.5916 -22.8591 -22.6875 24.6598 8.51764 -21.9678 8.37073 -0.529054 TIMING: 3252000 CPU: 8480.53, 0.00256624/step Wall: 8480.53, 0.00256624/step, 4.81028 hours remaining, 212.921875 MB of memory in use. ENERGY: 3252000 573.9427 1778.1980 1730.8843 103.9467 -212592.6254 18505.6269 0.0000 0.0000 34430.4213 -155469.6055 298.5985 -189900.0268 -155385.5532 298.3956 66.7723 100.8275 561503.3972 -1.3907 -1.3840 LDB: ============= START OF LOAD BALANCING ============== 8484.56 LDB: ============== END OF LOAD BALANCING =============== 8484.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8484.56 LDB: ============= START OF LOAD BALANCING ============== 8484.82 LDB: Largest compute 5795 load 0.024545 is 20.6% of average load 0.118941 LDB: Average compute 0.001350 is 1.1% of average load 0.118941 LDB: TIME 8484.82 LOAD: AVG 0.118941 MAX 0.161674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 8484.82 LOAD: AVG 0.118941 MAX 0.161674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 8484.82 LOAD: AVG 0.118941 MAX 0.161674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: ============== END OF LOAD BALANCING =============== 8484.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8484.83 PRESSURE: 3253000 31.4653 225.931 75.9217 225.931 66.6391 -156.512 75.9224 -156.512 -275.336 GPRESSURE: 3253000 71.0113 164.703 -8.2122 228.565 64.6861 -195.022 158.963 -174.273 -217.913 PRESSAVG: 3253000 -1.60109 -27.5465 -8.43494 -27.5465 -0.470189 6.39153 -8.43495 6.39154 22.9683 GPRESSAVG: 3253000 -1.47989 -27.1575 -8.23233 -27.5575 -0.220629 6.31138 -8.67468 6.43456 22.8908 TIMING: 3253000 CPU: 8483.11, 0.00257993/step Wall: 8483.11, 0.00257993/step, 4.83521 hours remaining, 210.867188 MB of memory in use. ENERGY: 3253000 593.4491 1720.1008 1721.0204 102.3698 -212292.7390 18220.4097 0.0000 0.0000 34478.8482 -155456.5411 299.0185 -189935.3892 -155364.9964 298.9578 -59.0773 -27.4052 561830.2877 6.9657 7.0634 PRESSURE: 3254000 68.0387 -11.8168 -120.972 -11.8169 218.468 -166.794 -120.971 -166.797 -149.01 GPRESSURE: 3254000 46.0069 -28.5524 -120.521 83.3115 288.425 -151.465 -100.62 -111.077 -101.871 PRESSAVG: 3254000 20.7598 -18.5668 27.4282 -18.5668 -1.69435 -4.51096 27.4281 -4.51101 -4.26213 GPRESSAVG: 3254000 20.8767 -19.3381 27.9329 -17.8253 -1.60159 -4.927 27.1344 -4.28784 -4.42473 TIMING: 3254000 CPU: 8485.68, 0.00257199/step Wall: 8485.68, 0.00257199/step, 4.81962 hours remaining, 210.875000 MB of memory in use. ENERGY: 3254000 630.8031 1754.6608 1716.8109 106.0849 -212789.7891 18519.3596 0.0000 0.0000 34426.1903 -155635.8795 298.5618 -190062.0697 -155541.9675 298.9202 45.8324 77.5201 561072.9167 4.9344 4.9501 WRITING COORDINATES TO DCD FILE MD.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: 3255000 -130.251 -96.0991 64.892 -96.0982 33.8624 -64.427 64.8922 -64.4285 -19.6898 GPRESSURE: 3255000 -87.6644 -54.1673 56.4306 -140.208 57.4167 -59.887 57.473 -67.0917 17.2609 PRESSAVG: 3255000 20.5027 14.4013 30.9118 14.4013 -30.0301 14.2111 30.9118 14.2111 5.72436 GPRESSAVG: 3255000 20.7031 15.0151 30.7534 13.7489 -30.1127 14.5154 30.4343 14.0194 5.87436 TIMING: 3255000 CPU: 8488.27, 0.00259546/step Wall: 8488.27, 0.00259546/step, 4.86287 hours remaining, 210.875000 MB of memory in use. ENERGY: 3255000 599.5737 1783.0683 1722.5260 99.1760 -212306.3718 18256.9515 0.0000 0.0000 34602.0693 -155243.0069 300.0871 -189845.0762 -155149.4212 298.9246 -38.6928 -4.3289 561054.8170 -1.2677 -1.1784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3255000 PRESSURE: 3256000 -84.3684 23.9057 109.725 23.9065 -99.2417 -14.4528 109.724 -14.4543 -24.5549 GPRESSURE: 3256000 -61.4742 -19.0224 80.2148 -28.3927 -82.5649 60.6354 56.7786 -42.6322 29.897 PRESSAVG: 3256000 -21.791 24.267 27.3002 24.267 9.91864 12.9511 27.3001 12.9512 21.1217 GPRESSAVG: 3256000 -21.6124 24.2538 27.4663 24.3622 9.88351 13.3121 27.6393 12.8002 20.9356 TIMING: 3256000 CPU: 8490.84, 0.00257115/step Wall: 8490.84, 0.00257115/step, 4.81662 hours remaining, 210.875000 MB of memory in use. ENERGY: 3256000 618.5530 1766.0909 1731.2873 110.6667 -212148.0031 18113.0672 0.0000 0.0000 34596.1500 -155212.1881 300.0358 -189808.3380 -155120.8632 300.2569 -69.3883 -38.0474 560707.5180 3.0831 3.0689 LDB: ============= START OF LOAD BALANCING ============== 8494.88 LDB: ============== END OF LOAD BALANCING =============== 8494.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8494.88 LDB: ============= START OF LOAD BALANCING ============== 8495.14 LDB: Largest compute 5795 load 0.024194 is 20.3% of average load 0.119038 LDB: Average compute 0.001344 is 1.1% of average load 0.119038 LDB: TIME 8495.14 LOAD: AVG 0.119038 MAX 0.162971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.602 MB LDB: TIME 8495.14 LOAD: AVG 0.119038 MAX 0.162971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: TIME 8495.14 LOAD: AVG 0.119038 MAX 0.162971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: ============== END OF LOAD BALANCING =============== 8495.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8495.15 PRESSURE: 3257000 -31.5094 106.841 -70.2593 106.841 -99.6175 -125.343 -70.2596 -125.342 -136.938 GPRESSURE: 3257000 -25.8237 63.493 -43.3827 181.216 -65.8948 -119.666 -19.2695 -112.678 -75.3036 PRESSAVG: 3257000 -30.2245 26.6592 33.1138 26.6592 17.7046 3.62067 33.1138 3.62068 16.8178 GPRESSAVG: 3257000 -30.2075 26.854 32.9311 26.3928 17.7452 3.09029 32.8381 4.25257 16.7242 TIMING: 3257000 CPU: 8493.42, 0.00257663/step Wall: 8493.42, 0.00257663/step, 4.82617 hours remaining, 213.167969 MB of memory in use. ENERGY: 3257000 579.0455 1789.6095 1707.8105 101.1082 -211834.4448 17938.4580 0.0000 0.0000 34434.9275 -155283.4855 298.6375 -189718.4130 -155189.1136 299.6034 -89.3550 -55.6740 562713.2810 1.4326 1.4206 PRESSURE: 3258000 80.1395 96.942 28.7745 96.9429 -76.6132 -18.1074 28.7745 -18.1081 -81.957 GPRESSURE: 3258000 137.131 76.3167 142.969 0.967313 -81.9627 -26.2303 -28.165 -59.9673 -36.1028 PRESSAVG: 3258000 8.29167 7.71751 -17.1659 7.7175 -10.573 4.94232 -17.1659 4.94233 5.9759 GPRESSAVG: 3258000 8.08653 7.42434 -17.431 7.97278 -10.7217 5.21035 -17.3418 4.47696 6.25781 TIMING: 3258000 CPU: 8495.99, 0.00256817/step Wall: 8495.99, 0.00256817/step, 4.80961 hours remaining, 213.367188 MB of memory in use. ENERGY: 3258000 568.9162 1788.0080 1731.8079 97.5697 -212350.0703 18204.9085 0.0000 0.0000 34606.5315 -155352.3286 300.1258 -189958.8600 -155259.6612 299.2825 -26.1436 6.3553 561668.5330 1.2315 1.2075 PRESSURE: 3259000 -249.506 -14.7807 -7.40361 -14.7797 -38.8497 89.1628 -7.40263 89.1631 -129.254 GPRESSURE: 3259000 -208.877 25.3003 25.3721 -38.0819 18.6529 8.56008 -75.0372 116.481 -112.915 PRESSAVG: 3259000 32.4657 18.9576 8.68741 18.9576 -34.4908 -25.8185 8.68744 -25.8185 -0.00929238 GPRESSAVG: 3259000 32.437 19.0608 8.92926 18.6687 -34.8226 -25.7117 9.11466 -25.8124 0.285031 TIMING: 3259000 CPU: 8498.55, 0.00256091/step Wall: 8498.55, 0.00256091/step, 4.7953 hours remaining, 213.367188 MB of memory in use. ENERGY: 3259000 578.2631 1727.7455 1728.4855 92.6937 -211854.2180 17845.4996 0.0000 0.0000 34459.2704 -155422.2603 298.8487 -189881.5306 -155326.1715 299.4332 -139.2032 -101.0464 562131.0963 -0.6781 -0.7002 PRESSURE: 3260000 37.3936 2.58785 57.8147 2.58879 -97.4875 -6.77724 57.8155 -6.77641 -156.273 GPRESSURE: 3260000 44.9988 -18.369 49.507 26.8542 -29.7737 36.0129 164.114 54.8345 -126.374 PRESSAVG: 3260000 3.31407 7.45611 5.97639 7.45611 -8.40331 -2.12456 5.9764 -2.1246 -1.21184 GPRESSAVG: 3260000 3.56424 7.08767 5.84983 8.08784 -8.36518 -2.10652 6.35416 -2.14629 -1.69661 TIMING: 3260000 CPU: 8501.12, 0.00256629/step Wall: 8501.12, 0.00256629/step, 4.80467 hours remaining, 213.367188 MB of memory 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 628.8199 1808.1143 1719.4966 97.1452 -212681.2306 18390.8780 0.0000 0.0000 34494.5073 -155542.2693 299.1543 -190036.7765 -155463.6891 299.0858 -72.1223 -37.0498 561461.2610 -2.1004 -2.1659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3260000 WRITING COORDINATES TO DCD FILE MD.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 ============== 8505.17 LDB: ============== END OF LOAD BALANCING =============== 8505.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8505.17 LDB: ============= START OF LOAD BALANCING ============== 8505.43 LDB: Largest compute 5795 load 0.023813 is 20.0% of average load 0.119043 LDB: Average compute 0.001350 is 1.1% of average load 0.119043 LDB: TIME 8505.43 LOAD: AVG 0.119043 MAX 0.162662 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.113 MB LDB: TIME 8505.43 LOAD: AVG 0.119043 MAX 0.162662 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: TIME 8505.43 LOAD: AVG 0.119043 MAX 0.162662 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8505.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8505.44 PRESSURE: 3261000 -114.459 47.8135 -127.019 47.8138 -107.786 82.2346 -127.018 82.2334 -220.059 GPRESSURE: 3261000 -46.254 27.7162 -171.684 71.9116 -58.1476 69.4751 -156.677 4.04273 -226.16 PRESSAVG: 3261000 35.0682 33.3548 -1.19245 33.3549 -2.38694 0.680369 -1.19245 0.680312 -24.6142 GPRESSAVG: 3261000 34.7442 33.7602 -1.28969 33.1608 -2.24792 0.745631 -2.09787 0.384489 -24.4048 TIMING: 3261000 CPU: 8503.71, 0.00259257/step Wall: 8503.71, 0.00259257/step, 4.85315 hours remaining, 210.542969 MB of memory in use. ENERGY: 3261000 604.0615 1791.2055 1728.2443 113.6581 -212548.2762 18244.9843 0.0000 0.0000 34628.0440 -155438.0785 300.3124 -190066.1225 -155347.2470 298.5988 -147.4346 -110.1872 561880.0025 2.6890 2.6971 PRESSURE: 3262000 -158.666 60.679 75.5802 60.6801 119.709 147.725 75.5811 147.722 216.468 GPRESSURE: 3262000 -137.998 9.65916 -78.6891 -18.5107 217.937 93.4623 156.206 184.055 196.008 PRESSAVG: 3262000 -10.0168 -1.22025 -17.7967 -1.22028 -19.2143 6.7216 -17.7967 6.72163 33.6757 GPRESSAVG: 3262000 -9.61778 -0.978302 -18.0491 -1.53012 -19.3889 6.63238 -17.9412 6.84229 33.5884 TIMING: 3262000 CPU: 8506.27, 0.00256579/step Wall: 8506.27, 0.00256579/step, 4.8023 hours remaining, 210.542969 MB of memory in use. ENERGY: 3262000 613.5507 1783.2585 1724.0234 120.4972 -212393.3627 18412.0013 0.0000 0.0000 34385.6136 -155354.4181 298.2099 -189740.0317 -155267.9048 298.8452 59.1704 91.9823 561789.3828 1.4815 1.5273 PRESSURE: 3263000 31.3341 -80.1382 -65.1878 -80.1371 187.773 69.4363 -65.1878 69.4357 207.195 GPRESSURE: 3263000 29.0925 -21.3731 -2.8318 -160.676 229.604 35.8093 -82.4196 9.01306 254.931 PRESSAVG: 3263000 0.148751 11.6019 24.3142 11.6019 -13.8335 2.88307 24.3141 2.88309 15.6833 GPRESSAVG: 3263000 0.10112 11.3646 24.6136 12.1308 -13.8566 2.69946 24.5995 3.42995 15.6145 TIMING: 3263000 CPU: 8508.83, 0.00256062/step Wall: 8508.83, 0.00256062/step, 4.79191 hours remaining, 210.542969 MB of memory in use. ENERGY: 3263000 590.7840 1760.2576 1719.4972 94.8677 -212460.1044 18494.8321 0.0000 0.0000 34748.5555 -155051.3103 301.3575 -189799.8658 -154957.4217 299.6178 142.1007 171.2091 561137.9064 0.6662 0.6197 PRESSURE: 3264000 -33.1949 -52.8742 -68.5484 -52.8738 -57.8263 -40.3976 -68.5484 -40.3981 -70.6681 GPRESSURE: 3264000 -1.14242 52.4925 -3.11644 -33.4929 -12.9714 -25.5683 -69.3721 -77.7758 -46.3114 PRESSAVG: 3264000 -31.9217 16.8039 2.96718 16.8039 35.2715 5.33624 2.96716 5.33623 -2.81005 GPRESSAVG: 3264000 -32.1306 17.0712 2.96233 16.4246 35.3181 5.41592 2.81789 5.21833 -2.75151 TIMING: 3264000 CPU: 8511.4, 0.00256175/step Wall: 8511.4, 0.00256175/step, 4.79332 hours remaining, 210.542969 MB of memory in use. ENERGY: 3264000 571.4990 1788.2438 1768.3507 93.4475 -211896.9578 18079.4445 0.0000 0.0000 34713.7952 -154882.1771 301.0560 -189595.9723 -154789.6922 300.1844 -53.8964 -20.1418 562135.5163 0.1799 0.1453 LDB: ============= START OF LOAD BALANCING ============== 8515.43 LDB: ============== END OF LOAD BALANCING =============== 8515.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8515.43 LDB: ============= START OF LOAD BALANCING ============== 8515.69 LDB: Largest compute 5795 load 0.023450 is 19.7% of average load 0.118932 LDB: Average compute 0.001344 is 1.1% of average load 0.118932 LDB: TIME 8515.69 LOAD: AVG 0.118932 MAX 0.16351 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.055 MB LDB: TIME 8515.69 LOAD: AVG 0.118932 MAX 0.16351 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: TIME 8515.69 LOAD: AVG 0.118932 MAX 0.16351 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8515.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8515.7 PRESSURE: 3265000 52.6485 29.1849 79.8215 29.185 -2.78333 45.6356 79.8219 45.6351 -205.95 GPRESSURE: 3265000 149.996 38.4849 65.3017 32.0313 28.46 -22.3901 61.7655 92.4817 -247.591 PRESSAVG: 3265000 0.631371 2.25384 28.0665 2.25385 14.6745 -1.91894 28.0665 -1.9189 -10.109 GPRESSAVG: 3265000 0.917444 1.8935 27.9529 2.74518 14.823 -1.78368 27.8574 -1.95403 -10.4126 TIMING: 3265000 CPU: 8513.97, 0.00257441/step Wall: 8513.97, 0.00257441/step, 4.81629 hours remaining, 211.257812 MB of memory in use. ENERGY: 3265000 619.1565 1773.1407 1731.2774 96.6414 -211864.7698 18160.1327 0.0000 0.0000 34683.5418 -154800.8793 300.7937 -189484.4211 -154707.6286 300.7693 -52.0281 -23.0451 561526.6570 1.7323 1.7759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3265000 WRITING COORDINATES TO DCD FILE MD.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 -154.692 -4.91091 93.5694 -4.90926 26.7386 -60.1631 93.5693 -60.1641 -123.318 GPRESSURE: 3266000 -89.2503 -84.2115 42.144 20.8072 33.8114 -114.854 86.1872 -10.6516 -91.6052 PRESSAVG: 3266000 -26.7908 4.50275 28.592 4.50277 31.8913 13.7538 28.592 13.7538 -18.7256 GPRESSAVG: 3266000 -26.7728 4.74723 28.4903 4.1634 31.5129 13.6353 28.4079 13.2886 -18.3072 TIMING: 3266000 CPU: 8516.6, 0.00263121/step Wall: 8516.6, 0.00263121/step, 4.92182 hours remaining, 211.257812 MB of memory in use. ENERGY: 3266000 597.2922 1807.5124 1727.0370 102.7653 -212224.9582 18127.1891 0.0000 0.0000 34679.7704 -155183.3918 300.7610 -189863.1623 -155087.0952 300.1238 -83.7572 -49.0147 561885.0899 -4.5417 -4.5224 PRESSURE: 3267000 168.92 -56.3348 -88.2859 -56.334 177.324 -271.661 -88.2847 -271.661 59.3557 GPRESSURE: 3267000 233.518 -17.8671 -53.3102 -72.0427 184.612 -203.328 -127.107 -202.158 90.7426 PRESSAVG: 3267000 -20.5862 1.14008 -6.93947 1.14005 -21.8169 13.6191 -6.9395 13.6191 71.2274 GPRESSAVG: 3267000 -20.6467 1.11657 -7.0886 1.36013 -21.6319 13.3429 -6.81548 13.9715 70.9506 TIMING: 3267000 CPU: 8519.17, 0.00256448/step Wall: 8519.17, 0.00256448/step, 4.79628 hours remaining, 211.257812 MB of memory in use. ENERGY: 3267000 559.5625 1810.9723 1723.3436 103.7939 -212482.3991 18383.5499 0.0000 0.0000 34612.0037 -155289.1732 300.1732 -189901.1770 -155188.6320 300.0539 135.1997 169.6241 561454.5040 9.6081 9.5573 PRESSURE: 3268000 111.642 -14.2302 28.6125 -14.231 -53.1101 126.817 28.6131 126.817 -0.227617 GPRESSURE: 3268000 104.409 -48.5167 28.8296 52.9081 73.8549 122.179 47.6511 104.692 -14.9586 PRESSAVG: 3268000 28.0493 2.61876 15.9151 2.61876 -21.7097 -0.285271 15.9151 -0.285332 -25.0548 GPRESSAVG: 3268000 27.7517 2.19635 15.8495 2.31738 -21.4304 0.131577 15.889 -0.571767 -25.3377 TIMING: 3268000 CPU: 8521.73, 0.00256592/step Wall: 8521.73, 0.00256592/step, 4.79826 hours remaining, 211.257812 MB of memory in use. ENERGY: 3268000 621.5009 1821.5677 1740.8068 104.7300 -212624.7911 18390.4100 0.0000 0.0000 34563.2245 -155382.5511 299.7502 -189945.7755 -155281.2167 299.2718 19.4347 54.4350 560929.5654 -6.2384 -6.3388 LDB: ============= START OF LOAD BALANCING ============== 8525.77 LDB: ============== END OF LOAD BALANCING =============== 8525.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8525.77 LDB: ============= START OF LOAD BALANCING ============== 8526.03 LDB: Largest compute 5795 load 0.025290 is 21.3% of average load 0.118993 LDB: Average compute 0.001342 is 1.1% of average load 0.118993 LDB: TIME 8526.03 LOAD: AVG 0.118993 MAX 0.162302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.797 MB LDB: TIME 8526.03 LOAD: AVG 0.118993 MAX 0.162302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.941 MB LDB: TIME 8526.03 LOAD: AVG 0.118993 MAX 0.162302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.941 MB LDB: ============== END OF LOAD BALANCING =============== 8526.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8526.04 PRESSURE: 3269000 -54.7458 116.688 75.621 116.688 -56.2561 -103.81 75.6207 -103.811 -87.8205 GPRESSURE: 3269000 -71.4827 115.528 133.375 110.16 28.698 -196.899 0.0509035 -34.2506 -57.428 PRESSAVG: 3269000 -10.552 2.12255 18.7594 2.12258 -4.65651 -6.50392 18.7594 -6.50394 9.15327 GPRESSAVG: 3269000 -10.6436 2.58411 19.1565 2.19841 -4.77149 -6.45572 19.0464 -6.60403 9.22613 TIMING: 3269000 CPU: 8524.31, 0.00257455/step Wall: 8524.31, 0.00257455/step, 4.8137 hours remaining, 211.367188 MB of memory in use. ENERGY: 3269000 615.5079 1760.0701 1732.1680 93.8424 -212115.2067 18181.0117 0.0000 0.0000 34189.0605 -155543.5461 296.5053 -189732.6065 -155449.7758 298.7470 -66.2741 -33.4042 562425.4193 -2.0184 -2.0630 WRITING VELOCITIES TO RESTART FILE AT STEP 3270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3270000 -183.75 20.0365 -20.7961 20.0353 -15.2233 106.96 -20.7979 106.959 5.14249 GPRESSURE: 3270000 -136.31 -9.32494 -85.7994 -1.54115 69.5518 97.5927 59.8217 158.83 -26.9978 PRESSAVG: 3270000 -42.0577 7.70672 50.5198 7.70674 13.6159 -0.595471 50.5198 -0.595447 20.9547 GPRESSAVG: 3270000 -41.6928 7.64014 50.4127 7.65656 13.5083 -0.782165 50.1037 -0.620472 20.9819 TIMING: 3270000 CPU: 8526.94, 0.00263109/step Wall: 8526.94, 0.00263109/step, 4.91867 hours remaining, 211.367188 MB of memory 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 618.8459 1796.9635 1733.1351 114.3825 -212259.3445 18365.0990 0.0000 0.0000 34175.5798 -155455.3387 296.3884 -189630.9185 -155362.9442 299.0442 -64.6104 -31.2521 562842.8808 -2.4957 -2.4009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3270000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3270000 WRITING COORDINATES TO RESTART FILE AT STEP 3270000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3271000 113.317 -76.8787 -73.1657 -76.8787 58.7424 -153.826 -73.1655 -153.826 -190.372 GPRESSURE: 3271000 170.811 -116.008 -85.5893 -146.28 84.7053 -154.36 -9.3979 -16.6938 -163.682 PRESSAVG: 3271000 6.75994 8.00409 20.1977 8.00404 14.8126 7.06941 20.1977 7.06943 -20.9826 GPRESSAVG: 3271000 6.84778 7.80629 20.0271 7.87233 14.5514 7.3061 20.3712 7.28979 -20.9463 TIMING: 3271000 CPU: 8529.57, 0.002634/step Wall: 8529.57, 0.002634/step, 4.92338 hours remaining, 211.367188 MB of memory in use. ENERGY: 3271000 598.9350 1797.0847 1728.4323 102.6166 -212276.8319 18129.2034 0.0000 0.0000 34552.5329 -155368.0270 299.6575 -189920.5598 -155277.5590 299.1569 -6.1041 30.6114 561763.2542 0.1966 0.1510 PRESSURE: 3272000 131.168 -85.4349 -7.33481 -85.4353 92.7724 -98.339 -7.33493 -98.3405 -6.9618 GPRESSURE: 3272000 140.002 -46.0717 -46.8967 -83.1148 159.653 -68.2391 -2.62793 -92.0927 23.7565 PRESSAVG: 3272000 19.2163 6.63803 11.6688 6.63801 -0.539686 -15.6113 11.6688 -15.6113 -9.59452 GPRESSAVG: 3272000 19.0991 6.56929 12.0003 6.62365 -0.37233 -15.515 11.4143 -15.8301 -10.0019 TIMING: 3272000 CPU: 8532.13, 0.00255954/step Wall: 8532.13, 0.00255954/step, 4.78349 hours remaining, 211.367188 MB of memory in use. ENERGY: 3272000 607.3365 1816.5768 1717.9974 106.9843 -212517.7366 18461.9107 0.0000 0.0000 34325.7018 -155481.2292 297.6903 -189806.9309 -155393.5409 299.2518 72.3263 107.8038 560789.2063 3.0274 2.9083 LDB: ============= START OF LOAD BALANCING ============== 8536.16 LDB: ============== END OF LOAD BALANCING =============== 8536.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8536.17 LDB: ============= START OF LOAD BALANCING ============== 8536.42 LDB: Largest compute 5841 load 0.022487 is 18.9% of average load 0.119055 LDB: Average compute 0.001339 is 1.1% of average load 0.119055 LDB: TIME 8536.43 LOAD: AVG 0.119055 MAX 0.162239 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.375 MB LDB: TIME 8536.43 LOAD: AVG 0.119055 MAX 0.162239 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: TIME 8536.43 LOAD: AVG 0.119055 MAX 0.162239 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: ============== END OF LOAD BALANCING =============== 8536.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8536.43 PRESSURE: 3273000 -138.68 -152.98 41.6509 -152.981 -207.666 -46.462 41.6511 -46.4635 -70.6298 GPRESSURE: 3273000 -105.923 -82.0785 73.3433 -172.517 -169.25 18.4812 104.492 -137.431 -42.0154 PRESSAVG: 3273000 -11.5975 0.822998 19.1724 0.822997 -10.4683 -20.8364 19.1724 -20.8364 20.1751 GPRESSAVG: 3273000 -11.8153 1.12409 19.3477 0.984854 -10.5128 -20.9023 19.165 -20.8069 20.4781 TIMING: 3273000 CPU: 8534.71, 0.00257349/step Wall: 8534.71, 0.00257349/step, 4.80884 hours remaining, 212.859375 MB of memory in use. ENERGY: 3273000 639.7860 1805.0021 1731.5650 102.3590 -212598.6081 18111.7806 0.0000 0.0000 34171.2434 -156036.8719 296.3507 -190208.1153 -155937.7593 298.0378 -138.9922 -105.7293 561056.1355 -0.6302 -0.6167 PRESSURE: 3274000 139.304 66.0155 24.3541 66.0157 -133.368 30.0939 24.3554 30.0949 119.128 GPRESSURE: 3274000 171.309 116.894 8.62693 3.15806 -71.5492 82.8754 -0.21482 15.1439 127.713 PRESSAVG: 3274000 0.222825 -11.5236 2.00716 -11.5236 13.864 -13.9494 2.00719 -13.9494 4.44453 GPRESSAVG: 3274000 0.123301 -11.999 1.68365 -11.1191 13.9803 -13.9026 2.49467 -14.1009 4.04226 TIMING: 3274000 CPU: 8537.26, 0.00255985/step Wall: 8537.26, 0.00255985/step, 4.78265 hours remaining, 212.929688 MB of memory in use. ENERGY: 3274000 597.5834 1751.8251 1725.3649 107.1518 -212907.5740 18340.6779 0.0000 0.0000 34476.5735 -155908.3975 298.9987 -190384.9710 -155810.8608 297.7620 41.6880 75.8242 560266.8784 6.1771 6.0486 PRESSURE: 3275000 -101.447 74.1442 18.5106 74.1428 16.8362 70.0666 18.511 70.0641 -209.135 GPRESSURE: 3275000 -42.6971 61.3926 48.6699 73.6644 55.5091 79.3995 75.9922 103.264 -199.998 PRESSAVG: 3275000 23.1971 -10.5209 43.7191 -10.5209 24.958 27.3629 43.719 27.3629 -42.4451 GPRESSAVG: 3275000 23.2704 -10.4283 44.2056 -10.7172 24.7948 27.2948 43.3742 27.8583 -42.462 TIMING: 3275000 CPU: 8539.83, 0.00256885/step Wall: 8539.83, 0.00256885/step, 4.79875 hours remaining, 212.929688 MB of memory in use. ENERGY: 3275000 597.2220 1827.9348 1742.0730 107.3932 -212657.4214 18268.0911 0.0000 0.0000 34230.4396 -155884.2676 296.8641 -190114.7073 -155789.9693 297.6931 -97.9155 -62.3955 561469.6244 1.9033 1.8677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3275000 WRITING COORDINATES TO DCD FILE MD.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 153.467 -109.217 -38.8313 -109.218 37.6331 -75.6276 -38.832 -75.6277 42.5756 GPRESSURE: 3276000 217.842 -174.611 -63.7973 25.4178 60.7459 -83.9203 -105.249 -103.516 48.6847 PRESSAVG: 3276000 25.8408 -19.6368 31.8773 -19.6368 24.5772 -11.062 31.8773 -11.0619 -57.181 GPRESSAVG: 3276000 25.6538 -19.8703 31.6803 -19.7633 24.6628 -11.558 31.2337 -11.4937 -57.1115 TIMING: 3276000 CPU: 8542.73, 0.00289991/step Wall: 8542.73, 0.00289991/step, 5.41639 hours remaining, 212.929688 MB of memory in use. ENERGY: 3276000 616.5807 1730.2900 1719.8031 97.6122 -212573.5960 18352.3623 0.0000 0.0000 34453.8852 -155603.0625 298.8020 -190056.9477 -155504.8322 297.9463 77.8921 109.0907 560120.2030 -2.2543 -2.2650 LDB: ============= START OF LOAD BALANCING ============== 8546.77 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8546.77 LDB: =============== DONE WITH MIGRATION ================ 8546.77 LDB: ============= START OF LOAD BALANCING ============== 8547.03 LDB: Largest compute 5795 load 0.023878 is 20.1% of average load 0.119033 LDB: Average compute 0.001338 is 1.1% of average load 0.119033 LDB: TIME 8547.03 LOAD: AVG 0.119033 MAX 0.163696 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.094 MB LDB: TIME 8547.03 LOAD: AVG 0.119033 MAX 0.163696 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.094 MB LDB: TIME 8547.03 LOAD: AVG 0.119033 MAX 0.163696 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.094 MB LDB: ============== END OF LOAD BALANCING =============== 8547.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8547.04 PRESSURE: 3277000 -162.071 -27.6687 -122.86 -27.6679 56.9627 -38.8494 -122.861 -38.8481 -49.814 GPRESSURE: 3277000 -135.118 -63.4523 -192.881 -55.7805 97.9747 -81.0585 -52.7264 -67.7701 -16.446 PRESSAVG: 3277000 -4.23683 -15.4883 -60.6659 -15.4883 -8.72774 5.88186 -60.6659 5.88183 9.29489 GPRESSAVG: 3277000 -4.36645 -15.2552 -61.1138 -15.6386 -8.69213 6.67512 -59.4791 6.27181 9.69387 TIMING: 3277000 CPU: 8545.31, 0.002577/step Wall: 8545.31, 0.002577/step, 4.81256 hours remaining, 212.660156 MB of memory in use. ENERGY: 3277000 604.8572 1786.3045 1743.0269 97.4269 -212649.4544 18292.0939 0.0000 0.0000 34517.9344 -155607.8107 299.3574 -190125.7451 -155515.3574 298.5475 -51.6407 -17.8633 562419.6389 -1.2232 -1.1216 PRESSURE: 3278000 114.013 -40.1062 227.872 -40.106 92.6176 64.0859 227.871 64.0857 7.76936 GPRESSURE: 3278000 119.483 -44.3795 157.962 -90.9608 188.214 45.7704 240.658 -3.86397 23.1563 PRESSAVG: 3278000 38.3727 -39.1311 -0.0701378 -39.1311 -9.81552 -5.94452 -0.0701286 -5.94455 -16.6422 GPRESSAVG: 3278000 38.5932 -38.7293 0.121981 -39.5505 -9.82407 -6.63471 -0.493994 -6.21207 -16.7269 TIMING: 3278000 CPU: 8547.87, 0.00255808/step Wall: 8547.87, 0.00255808/step, 4.7765 hours remaining, 212.730469 MB of memory in use. ENERGY: 3278000 581.6270 1835.1218 1723.2850 110.7709 -212621.5779 18313.4307 0.0000 0.0000 34485.4695 -155571.8730 299.0759 -190057.3425 -155481.8844 298.7186 71.4667 110.2844 559805.2204 3.9716 4.0141 PRESSURE: 3279000 -4.51091 -55.8362 199.295 -55.836 -219.648 75.8658 199.296 75.8649 80.6447 GPRESSURE: 3279000 5.1815 -65.5721 245.231 -47.6281 -184.521 148.53 184.524 69.5347 137.475 PRESSAVG: 3279000 -5.51969 -28.8745 -2.17516 -28.8744 -29.0774 -14.378 -2.17515 -14.378 26.4964 GPRESSAVG: 3279000 -5.28203 -29.2003 -2.21185 -28.1412 -28.8735 -13.6717 -2.319 -14.1737 26.3664 TIMING: 3279000 CPU: 8550.43, 0.00255897/step Wall: 8550.43, 0.00255897/step, 4.77746 hours remaining, 212.730469 MB of memory in use. ENERGY: 3279000 589.0329 1715.4619 1711.3985 97.4119 -212234.2924 18264.3830 0.0000 0.0000 34638.1054 -155218.4988 300.3996 -189856.6042 -155122.1969 298.8437 -47.8380 -13.9549 563888.1531 -2.7002 -2.5964 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 3280000 -22.8255 -96.2921 -69.2705 -96.2918 -64.7547 154.509 -69.2702 154.508 -31.6818 GPRESSURE: 3280000 33.8505 -53.7877 38.1028 -27.453 -69.5373 129.816 -58.6003 147.577 15.2557 PRESSAVG: 3280000 -19.3452 0.677059 -6.38805 0.677066 -19.3856 11.8972 -6.38807 11.8972 53.1065 GPRESSAVG: 3280000 -19.1529 0.95955 -6.41408 0.511886 -19.3678 11.7279 -6.08778 12.2877 52.9199 TIMING: 3280000 CPU: 8553.03, 0.00260016/step Wall: 8553.03, 0.00260016/step, 4.85363 hours remaining, 212.730469 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: 3280000 621.3515 1733.3892 1722.7989 99.9493 -212210.9102 18221.8182 0.0000 0.0000 34495.3176 -155316.2856 299.1613 -189811.6031 -155220.6266 299.7493 -39.7540 -6.8104 561892.1543 4.7919 4.7997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3280000 LDB: ============= START OF LOAD BALANCING ============== 8557.06 LDB: ============== END OF LOAD BALANCING =============== 8557.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8557.07 LDB: ============= START OF LOAD BALANCING ============== 8557.32 LDB: Largest compute 5795 load 0.024624 is 20.7% of average load 0.119166 LDB: Average compute 0.001343 is 1.1% of average load 0.119166 LDB: TIME 8557.33 LOAD: AVG 0.119166 MAX 0.162538 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.926 MB LDB: TIME 8557.33 LOAD: AVG 0.119166 MAX 0.162538 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.926 MB LDB: TIME 8557.33 LOAD: AVG 0.119166 MAX 0.162538 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8557.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8557.33 PRESSURE: 3281000 -204.508 -0.0793315 -73.6154 -0.0799185 -42.2064 -40.3247 -73.6168 -40.3255 -175.424 GPRESSURE: 3281000 -180.844 15.4296 -90.5939 -72.9109 -28.5142 -4.7889 -84.2375 -35.4156 -126.015 PRESSAVG: 3281000 20.5938 5.39183 -28.2275 5.39178 -4.25697 27.8353 -28.2275 27.8353 -13.4351 GPRESSAVG: 3281000 20.3923 5.83288 -28.0913 4.83829 -4.46143 27.8716 -28.4864 27.1951 -13.0627 TIMING: 3281000 CPU: 8555.61, 0.00258399/step Wall: 8555.61, 0.00258399/step, 4.82274 hours remaining, 209.957031 MB of memory in use. ENERGY: 3281000 611.8960 1799.1325 1753.2036 111.6953 -211960.7003 18110.6520 0.0000 0.0000 34580.1897 -154993.9311 299.8973 -189574.1208 -154902.9756 299.6739 -140.7129 -111.7909 562420.5556 0.9672 0.9560 PRESSURE: 3282000 -88.9544 69.0951 -6.84568 69.0943 -299.526 7.82809 -6.84613 7.82878 81.922 GPRESSURE: 3282000 -13.4131 145.178 -7.51224 117.604 -277.342 -62.3886 19.7782 16.0116 106.222 PRESSAVG: 3282000 -54.0466 -1.41907 10.4704 -1.41907 32.3846 13.9738 10.4704 13.9738 15.1331 GPRESSAVG: 3282000 -54.423 -1.68251 10.2171 -0.939772 32.9423 13.9382 11.1253 14.1245 15.0505 TIMING: 3282000 CPU: 8558.17, 0.00256032/step Wall: 8558.17, 0.00256032/step, 4.77784 hours remaining, 210.156250 MB of memory in use. ENERGY: 3282000 603.7673 1775.5910 1732.3406 94.1634 -211864.3906 18156.1075 0.0000 0.0000 34604.2999 -154898.1210 300.1064 -189502.4208 -154803.7442 300.6242 -102.1862 -61.5109 563560.7073 -2.1763 -2.1434 PRESSURE: 3283000 12.2841 106.583 70.6905 106.583 122.935 -33.7086 70.6901 -33.7081 77.163 GPRESSURE: 3283000 45.4432 82.2281 21.2629 111.147 91.4396 -13.2057 90.7447 -47.7474 169.518 PRESSAVG: 3283000 2.31457 -11.4499 5.57176 -11.4499 -18.994 15.1422 5.57174 15.1422 14.2515 GPRESSAVG: 3283000 2.14228 -11.2696 5.73622 -11.8144 -18.9945 14.806 5.69837 15.5046 14.3264 TIMING: 3283000 CPU: 8560.73, 0.00255604/step Wall: 8560.73, 0.00255604/step, 4.76914 hours remaining, 210.156250 MB of memory in use. ENERGY: 3283000 599.0792 1824.1622 1715.0467 90.2401 -212286.4778 18245.0450 0.0000 0.0000 34752.7697 -155060.1348 301.3940 -189812.9045 -154961.0932 300.5333 70.7941 102.1335 561312.6897 -0.8093 -0.8419 PRESSURE: 3284000 12.877 65.668 -22.5049 65.6679 -174.532 -172.017 -22.5029 -172.017 -289.499 GPRESSURE: 3284000 60.0724 14.4605 4.98533 90.549 -150.348 -166.343 -7.09941 -112.491 -248.767 PRESSAVG: 3284000 -11.5093 2.23622 1.26458 2.23623 16.1913 24.7514 1.26461 24.7514 12.8243 GPRESSAVG: 3284000 -11.1811 2.05798 0.839107 2.34979 16.1455 25.3213 1.16092 24.5517 12.8714 TIMING: 3284000 CPU: 8563.28, 0.00255439/step Wall: 8563.28, 0.00255439/step, 4.76536 hours remaining, 210.156250 MB of memory in use. ENERGY: 3284000 616.5057 1864.5019 1725.8068 110.6746 -211771.3350 17902.4101 0.0000 0.0000 34754.5478 -154796.8880 301.4095 -189551.4359 -154698.6285 300.4341 -150.3848 -113.0142 563163.7261 5.8354 5.9453 LDB: ============= START OF LOAD BALANCING ============== 8567.32 LDB: ============== END OF LOAD BALANCING =============== 8567.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8567.32 LDB: ============= START OF LOAD BALANCING ============== 8567.57 LDB: Largest compute 5795 load 0.024378 is 20.5% of average load 0.119023 LDB: Average compute 0.001346 is 1.1% of average load 0.119023 LDB: TIME 8567.58 LOAD: AVG 0.119023 MAX 0.161436 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.691 MB LDB: TIME 8567.58 LOAD: AVG 0.119023 MAX 0.161436 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.891 MB LDB: TIME 8567.58 LOAD: AVG 0.119023 MAX 0.161436 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8567.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8567.58 WRITING VELOCITIES TO RESTART FILE AT STEP 3285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3285000 -125.75 -36.0439 -82.7173 -36.0437 -104.968 -146.769 -82.7181 -146.769 -127.104 GPRESSURE: 3285000 -134.68 -122.055 -93.1121 35.1352 -40.0681 -128.011 -70.9241 -133.197 -84.4011 PRESSAVG: 3285000 16.3363 -1.60692 -8.35934 -1.60697 -5.16946 13.8279 -8.35933 13.8278 0.782694 GPRESSAVG: 3285000 16.3261 -1.6013 -7.87 -1.33009 -4.91703 14.0502 -8.38369 13.8004 0.337744 TIMING: 3285000 CPU: 8566.02, 0.00273267/step Wall: 8566.02, 0.00273267/step, 5.09718 hours remaining, 211.503906 MB of memory in use. ENERGY: 3285000 594.2206 1769.8919 1734.3736 97.2258 -211535.7501 17956.3493 0.0000 0.0000 34541.5912 -154842.0979 299.5626 -189383.6891 -154751.7368 300.9745 -119.2740 -86.3831 562241.5222 3.9832 3.9156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3285000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3285000 WRITING COORDINATES TO RESTART FILE AT STEP 3285000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3286000 -66.2136 -47.4791 6.71582 -47.479 -24.4439 -143.839 6.71583 -143.838 -38.1423 GPRESSURE: 3286000 -56.9135 4.33326 18.0281 -10.441 -16.1712 -102.275 -2.82367 -193.838 35.3335 PRESSAVG: 3286000 0.145251 -0.813345 -33.7597 -0.813337 -5.87476 -4.76467 -33.7597 -4.76467 16.7473 GPRESSAVG: 3286000 -0.0650752 -0.752546 -33.8997 -0.759993 -5.8662 -5.41149 -33.892 -4.46944 16.9802 TIMING: 3286000 CPU: 8568.67, 0.00265879/step Wall: 8568.67, 0.00265879/step, 4.95864 hours remaining, 211.628906 MB of memory in use. ENERGY: 3286000 602.9717 1749.5825 1717.7400 104.8697 -212005.7813 18030.0430 0.0000 0.0000 34728.2130 -155072.3614 301.1811 -189800.5744 -154979.5250 299.7688 -42.9333 -12.5838 561394.9547 3.6726 3.6830 PRESSURE: 3287000 -185.815 -51.6139 -89.9703 -51.6135 64.0667 -35.9834 -89.9692 -35.9835 -20.0464 GPRESSURE: 3287000 -180.277 -8.88784 -95.622 -86.47 77.9433 -44.0407 -98.5665 -22.6881 47.5052 PRESSAVG: 3287000 -34.2952 9.96203 10.711 9.96206 16.6791 -2.14448 10.711 -2.14451 10.3669 GPRESSAVG: 3287000 -34.3126 9.58073 10.7566 10.2946 16.6005 -1.9292 10.4977 -2.52636 10.5046 TIMING: 3287000 CPU: 8571.24, 0.00256218/step Wall: 8571.24, 0.00256218/step, 4.77776 hours remaining, 211.628906 MB of memory in use. ENERGY: 3287000 622.7449 1783.8745 1727.2684 118.2324 -212033.6057 18290.4936 0.0000 0.0000 34286.6660 -155204.3258 297.3517 -189490.9919 -155107.4308 299.9824 -47.2650 -18.2760 563733.9869 -2.4164 -2.4025 PRESSURE: 3288000 18.0902 -77.5558 -88.0703 -77.5564 -18.4263 -76.6301 -88.0713 -76.6296 125.012 GPRESSURE: 3288000 108.417 -36.2082 -73.7066 -61.3483 -33.9047 -46.8844 -80.892 -98.4292 135.801 PRESSAVG: 3288000 -27.7837 18.5882 -4.48458 18.5882 35.8151 -41.9125 -4.4846 -41.9125 -21.0955 GPRESSAVG: 3288000 -27.9127 18.7065 -4.29378 18.345 35.9405 -42.0538 -4.45491 -41.7662 -21.1878 TIMING: 3288000 CPU: 8573.81, 0.00257493/step Wall: 8573.81, 0.00257493/step, 4.80081 hours remaining, 211.628906 MB of memory in use. ENERGY: 3288000 626.4300 1811.5203 1733.8027 99.3500 -212350.4221 18386.0868 0.0000 0.0000 34366.9171 -155326.3151 298.0477 -189693.2322 -155237.4275 299.6797 41.5587 70.1043 561008.9214 -4.3547 -4.3867 LDB: ============= START OF LOAD BALANCING ============== 8577.85 LDB: ============== END OF LOAD BALANCING =============== 8577.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8577.85 LDB: ============= START OF LOAD BALANCING ============== 8578.1 LDB: Largest compute 5795 load 0.023747 is 20.0% of average load 0.118991 LDB: Average compute 0.001355 is 1.1% of average load 0.118991 LDB: TIME 8578.11 LOAD: AVG 0.118991 MAX 0.160142 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.18 MB LDB: TIME 8578.11 LOAD: AVG 0.118991 MAX 0.160142 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.379 MB LDB: TIME 8578.11 LOAD: AVG 0.118991 MAX 0.160142 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.379 MB LDB: ============== END OF LOAD BALANCING =============== 8578.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8578.11 PRESSURE: 3289000 52.5875 -52.1033 41.8389 -52.1033 -27.4866 152.827 41.8385 152.825 38.5981 GPRESSURE: 3289000 64.2226 -16.8036 39.3833 -131.544 60.8999 149.683 26.3695 193.443 37.6195 PRESSAVG: 3289000 -17.5135 -5.93495 -11.8383 -5.93495 23.3816 4.84634 -11.8384 4.84636 3.10411 GPRESSAVG: 3289000 -17.326 -5.83561 -11.7117 -6.44749 23.551 4.79178 -12.0563 5.19281 2.83 TIMING: 3289000 CPU: 8576.38, 0.00257274/step Wall: 8576.38, 0.00257274/step, 4.79601 hours remaining, 211.949219 MB of memory in use. ENERGY: 3289000 598.1468 1794.5681 1718.6286 91.6338 -212660.4236 18460.2960 0.0000 0.0000 34387.4220 -155609.7283 298.2256 -189997.1503 -155515.2038 298.5403 21.2330 54.2473 561207.9244 2.9908 3.0183 PRESSURE: 3290000 -269.634 17.19 106.977 17.1913 -187.411 -40.8911 106.977 -40.891 -77.3579 GPRESSURE: 3290000 -224.793 41.7854 27.0167 5.99104 -154.928 -31.5311 89.2552 -95.4736 -44.5434 PRESSAVG: 3290000 -19.1537 19.3507 10.2658 19.3507 17.4195 -14.9252 10.2658 -14.9251 3.96331 GPRESSAVG: 3290000 -19.0711 19.3162 9.98559 19.6126 17.2723 -14.391 10.8143 -15.1214 4.23304 TIMING: 3290000 CPU: 8578.95, 0.00256329/step Wall: 8578.95, 0.00256329/step, 4.77768 hours remaining, 211.949219 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: 3290000 612.1134 1749.8458 1751.2904 98.2355 -212198.0571 18076.4659 0.0000 0.0000 34374.6710 -155535.4352 298.1150 -189910.1062 -155441.4455 298.3178 -178.1343 -141.4214 563396.4275 0.7430 0.8114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3290000 WRITING VELOCITIES TO RESTART FILE AT STEP 3290000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3290000 WRITING COORDINATES TO RESTART FILE AT STEP 3290000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3291000 148.092 50.5301 51.867 50.529 184.68 -20.194 51.8674 -20.1933 159.873 GPRESSURE: 3291000 200.671 97.6371 -14.4727 75.9059 283.081 -75.6468 91.6566 -20.3134 112.873 PRESSAVG: 3291000 -4.91978 13.9056 13.331 13.9055 4.82498 -12.2553 13.331 -12.2554 3.24665 GPRESSAVG: 3291000 -5.06443 13.514 13.5497 14.1586 5.01544 -12.8354 12.8128 -12.1729 2.95125 TIMING: 3291000 CPU: 8581.89, 0.00294098/step Wall: 8581.89, 0.00294098/step, 5.48084 hours remaining, 212.074219 MB of memory in use. ENERGY: 3291000 612.0341 1825.8544 1735.8100 81.0168 -212765.4364 18506.5963 0.0000 0.0000 34485.7808 -155518.3442 299.0786 -190004.1249 -155417.2468 298.6283 164.2149 198.8750 561056.7965 1.0506 0.9674 PRESSURE: 3292000 -19.1254 -74.0926 1.54042 -74.093 70.4068 222.795 1.54011 222.797 56.8905 GPRESSURE: 3292000 33.2196 -53.4131 -21.7684 -72.7853 56.821 239.152 -27.593 195.954 113.88 PRESSAVG: 3292000 28.1468 -11.916 0.679896 -11.916 14.4168 -1.75367 0.679895 -1.75366 -34.1611 GPRESSAVG: 3292000 28.0576 -11.3898 0.977644 -12.571 14.2992 -1.48319 0.738252 -2.07868 -34.0511 TIMING: 3292000 CPU: 8584.46, 0.00257111/step Wall: 8584.46, 0.00257111/step, 4.79083 hours remaining, 212.074219 MB of memory in use. ENERGY: 3292000 570.3471 1802.0060 1729.3331 92.3265 -212756.4006 18410.5563 0.0000 0.0000 34582.2710 -155569.5606 299.9154 -190151.8316 -155473.7718 299.1958 36.0573 67.9734 563092.7136 2.8008 2.7686 LDB: ============= START OF LOAD BALANCING ============== 8588.5 LDB: ============== END OF LOAD BALANCING =============== 8588.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8588.5 LDB: ============= START OF LOAD BALANCING ============== 8588.76 LDB: Largest compute 5841 load 0.025030 is 21.0% of average load 0.118993 LDB: Average compute 0.001349 is 1.1% of average load 0.118993 LDB: TIME 8588.76 LOAD: AVG 0.118993 MAX 0.163915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.242 MB LDB: TIME 8588.76 LOAD: AVG 0.118993 MAX 0.163915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.242 MB LDB: TIME 8588.76 LOAD: AVG 0.118993 MAX 0.163915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8588.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8588.77 PRESSURE: 3293000 117.146 21.6491 110.186 21.6482 -200.967 41.1887 110.188 41.1887 -96.6668 GPRESSURE: 3293000 191.82 109.085 144.881 -90.9591 -213.878 31.4176 30.1792 -0.363381 -55.6977 PRESSAVG: 3293000 19.9282 5.77858 27.3295 5.77858 -18.6041 -12.3642 27.3296 -12.3642 -6.39376 GPRESSAVG: 3293000 20.134 5.49422 26.7831 6.11686 -18.6808 -12.3293 27.3199 -12.1318 -6.57422 TIMING: 3293000 CPU: 8587.04, 0.0025842/step Wall: 8587.04, 0.0025842/step, 4.81451 hours remaining, 210.671875 MB of memory in use. ENERGY: 3293000 600.8865 1795.2014 1728.9410 94.5866 -212502.3179 18218.9442 0.0000 0.0000 34517.5674 -155546.1907 299.3542 -190063.7582 -155456.9423 299.0225 -60.1626 -25.9184 560065.7120 -1.6899 -1.7070 PRESSURE: 3294000 -114.541 75.964 71.2374 75.9642 -256.057 1.26464 71.2375 1.26447 -90.0388 GPRESSURE: 3294000 -49.693 122.318 37.8481 110.305 -297.298 -11.6067 52.0719 17.951 -32.6755 PRESSAVG: 3294000 -2.92827 -3.26491 6.29882 -3.26495 -13.189 -14.7488 6.29884 -14.7488 8.72054 GPRESSAVG: 3294000 -3.04989 -2.9678 6.21013 -2.99642 -13.4209 -15.1827 6.36807 -14.5092 8.76314 TIMING: 3294000 CPU: 8589.61, 0.0025671/step Wall: 8589.61, 0.0025671/step, 4.78194 hours remaining, 210.671875 MB of memory in use. ENERGY: 3294000 596.7597 1812.1095 1727.1315 92.7911 -212377.3911 17972.3358 0.0000 0.0000 34501.3796 -155674.8840 299.2139 -190176.2636 -155589.6567 298.9029 -153.5457 -126.5554 562027.4094 -2.4656 -2.5692 PRESSURE: 3295000 95.9321 49.2355 -13.6366 49.2362 -113.14 -72.4211 -13.6364 -72.4208 -103.198 GPRESSURE: 3295000 154.026 23.4968 12.4396 24.7862 -81.8615 -13.5693 29.0929 -56.9882 -92.0547 PRESSAVG: 3295000 3.18617 -8.71575 18.6373 -8.71574 20.7821 5.3194 18.6373 5.31944 -23.6367 GPRESSAVG: 3295000 3.0675 -9.22426 18.7829 -8.72324 20.7288 5.69079 18.5331 4.79742 -23.4378 TIMING: 3295000 CPU: 8592.18, 0.00256603/step Wall: 8592.18, 0.00256603/step, 4.77924 hours remaining, 210.671875 MB of memory in use. ENERGY: 3295000 604.7816 1741.7713 1733.9369 95.5747 -212138.7782 18196.1788 0.0000 0.0000 34434.9251 -155331.6097 298.6375 -189766.5348 -155240.1325 298.7307 -40.1356 -6.6300 562193.5814 0.1105 0.1195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3295000 WRITING COORDINATES TO DCD FILE MD.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 -15.8629 -127.284 -49.1011 -127.284 -181.407 -114.857 -49.1013 -114.857 -231.594 GPRESSURE: 3296000 -5.86833 -172.721 -65.0618 -180.968 -150.256 -125.131 0.57624 -134.304 -186.658 PRESSAVG: 3296000 35.9508 -8.76021 -10.2889 -8.76024 14.1975 -13.2523 -10.2889 -13.2523 -28.2457 GPRESSAVG: 3296000 36.0959 -8.36539 -10.0067 -8.67911 14.2763 -12.8557 -10.2519 -13.1541 -28.6317 TIMING: 3296000 CPU: 8594.85, 0.00267122/step Wall: 8594.85, 0.00267122/step, 4.97441 hours remaining, 210.671875 MB of memory in use. ENERGY: 3296000 608.2739 1747.4701 1720.2245 99.6913 -211810.7471 17978.8245 0.0000 0.0000 34615.5882 -155040.6745 300.2043 -189656.2628 -154947.1159 299.5927 -142.9545 -114.2608 562402.5800 7.3008 7.2468 LDB: ============= START OF LOAD BALANCING ============== 8598.89 LDB: ============== END OF LOAD BALANCING =============== 8598.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8598.89 LDB: ============= START OF LOAD BALANCING ============== 8599.15 LDB: Largest compute 5795 load 0.024875 is 20.9% of average load 0.119072 LDB: Average compute 0.001353 is 1.1% of average load 0.119072 LDB: TIME 8599.15 LOAD: AVG 0.119072 MAX 0.163672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.859 MB LDB: TIME 8599.15 LOAD: AVG 0.119072 MAX 0.163672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: TIME 8599.15 LOAD: AVG 0.119072 MAX 0.163672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8599.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8599.16 PRESSURE: 3297000 -44.2908 76.9249 -25.4503 76.9238 143.762 -86.9927 -25.45 -86.9923 -174.798 GPRESSURE: 3297000 5.7791 72.8177 12.4632 112.36 156.182 -89.3197 -12.1214 -63.8724 -159.463 PRESSAVG: 3297000 41.5253 -15.6936 -15.0445 -15.6936 23.5236 -15.0154 -15.0445 -15.0154 -54.7631 GPRESSAVG: 3297000 41.2959 -15.7518 -15.4135 -15.7461 23.3612 -15.3324 -14.8634 -14.4053 -54.2504 TIMING: 3297000 CPU: 8597.43, 0.00258472/step Wall: 8597.43, 0.00258472/step, 4.81261 hours remaining, 211.894531 MB of memory in use. ENERGY: 3297000 606.5923 1795.1863 1764.0702 93.6704 -212360.6419 18127.7258 0.0000 0.0000 34462.1687 -155511.2282 298.8738 -189973.3969 -155410.3487 299.3867 -25.1090 0.8325 561163.9730 3.4286 3.4689 PRESSURE: 3298000 -29.8924 54.4321 18.9268 54.4328 42.2481 -65.6483 18.9269 -65.6476 -170.975 GPRESSURE: 3298000 -14.4056 28.1875 -47.9479 53.1693 56.1599 -75.0778 17.5773 35.9257 -105.64 PRESSAVG: 3298000 -17.9636 9.44064 -5.07625 9.44064 19.5084 0.909025 -5.07625 0.90908 12.0789 GPRESSAVG: 3298000 -17.8715 9.35035 -5.03706 9.36532 19.5568 0.924932 -5.23241 0.911471 12.2277 TIMING: 3298000 CPU: 8600, 0.00257076/step Wall: 8600, 0.00257076/step, 4.7859 hours remaining, 211.894531 MB of memory in use. ENERGY: 3298000 621.0593 1818.1450 1727.5486 104.0926 -212600.6741 18214.9164 0.0000 0.0000 34628.2629 -155486.6493 300.3143 -190114.9122 -155386.5239 298.6890 -52.8731 -21.2953 562142.9780 4.5412 4.6377 PRESSURE: 3299000 -82.1506 88.2352 -31.9401 88.2341 -5.08866 -32.0898 -31.9396 -32.0897 -243.978 GPRESSURE: 3299000 -33.8283 46.8898 32.9641 108.423 38.8505 -85.9164 -9.05775 -21.6063 -230.241 PRESSAVG: 3299000 -5.54833 25.5153 -0.861642 25.5152 -4.06821 -2.82352 -0.861645 -2.82357 18.7489 GPRESSAVG: 3299000 -5.10059 25.531 -0.735964 25.7541 -3.99421 -3.09653 -0.956982 -2.85058 18.3127 TIMING: 3299000 CPU: 8602.57, 0.00256938/step Wall: 8602.57, 0.00256938/step, 4.78262 hours remaining, 211.894531 MB of memory in use. ENERGY: 3299000 616.9738 1806.3246 1694.0258 99.3213 -212462.6423 18235.9505 0.0000 0.0000 34566.5370 -155443.5094 299.7789 -190010.0463 -155345.8761 299.2674 -110.4057 -75.0731 562282.5520 3.0441 3.0726 PRESSURE: 3300000 -104.544 -110.93 -20.2055 -110.928 3.38423 29.4164 -20.2058 29.4162 -27.5484 GPRESSURE: 3300000 -115.248 -76.2493 -40.1161 -172.923 67.3839 59.9318 27.5892 18.6946 20.6788 PRESSAVG: 3300000 -8.01451 0.907326 -5.25248 0.907348 -6.02958 -18.3252 -5.25246 -18.3252 9.27329 GPRESSAVG: 3300000 -8.50233 1.5477 -5.27727 0.573798 -5.95042 -18.2621 -4.97728 -18.5129 9.63504 TIMING: 3300000 CPU: 8605.15, 0.00257702/step Wall: 8605.15, 0.00257702/step, 4.79613 hours remaining, 211.894531 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: 3300000 578.2412 1741.4621 1735.0062 98.0605 -212292.4898 18203.2507 0.0000 0.0000 34482.0501 -155454.4189 299.0462 -189936.4691 -155358.4990 299.0442 -42.9028 -9.0618 560122.0509 -1.5903 -1.6059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3300000 WRITING COORDINATES TO DCD FILE MD.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 ============== 8609.22 LDB: ============== END OF LOAD BALANCING =============== 8609.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8609.22 LDB: ============= START OF LOAD BALANCING ============== 8609.48 LDB: Largest compute 5795 load 0.023331 is 19.6% of average load 0.119049 LDB: Average compute 0.001342 is 1.1% of average load 0.119049 LDB: TIME 8609.48 LOAD: AVG 0.119049 MAX 0.167577 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 8609.49 LOAD: AVG 0.119049 MAX 0.167577 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 8609.49 LOAD: AVG 0.119049 MAX 0.167577 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: ============== END OF LOAD BALANCING =============== 8609.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8609.49 PRESSURE: 3301000 -97.4586 -99.5606 52.1791 -99.5608 -5.1117 -106.368 52.1791 -106.369 -52.3608 GPRESSURE: 3301000 -71.0488 -75.2399 36.2143 -100.057 7.65196 -105.063 80.2122 -96.7479 -3.8173 PRESSAVG: 3301000 20.7478 -11.9707 22.527 -11.9707 8.27904 -12.802 22.527 -12.8019 -10.377 GPRESSAVG: 3301000 20.9871 -12.374 22.2619 -11.9463 8.106 -12.4874 22.582 -13.0328 -10.3374 TIMING: 3301000 CPU: 8607.77, 0.00261791/step Wall: 8607.77, 0.00261791/step, 4.8715 hours remaining, 210.746094 MB of memory in use. ENERGY: 3301000 630.6841 1787.5822 1756.0353 97.4575 -212570.3473 18226.4664 0.0000 0.0000 34667.1046 -155405.0173 300.6511 -190072.1219 -155312.5842 298.7385 -51.6437 -22.4047 561443.2792 6.2166 6.2519 PRESSURE: 3302000 -60.5519 155.608 121.262 155.609 -288.925 -115.127 121.262 -115.127 -239.417 GPRESSURE: 3302000 -38.9226 183.363 107.671 115.018 -221.788 -20.9857 73.3728 -91.8586 -232.682 PRESSAVG: 3302000 -20.5971 -1.03992 45.759 -1.03995 21.1689 40.1895 45.759 40.1895 -10.2509 GPRESSAVG: 3302000 -20.8821 -0.981883 45.544 -1.19111 21.3578 40.4505 45.7898 39.923 -10.3888 TIMING: 3302000 CPU: 8610.34, 0.00256975/step Wall: 8610.34, 0.00256975/step, 4.78117 hours remaining, 210.746094 MB of memory in use. ENERGY: 3302000 619.1429 1755.3568 1765.7028 104.9191 -212024.6952 18026.8211 0.0000 0.0000 34429.6265 -155323.1261 298.5916 -189752.7526 -155224.5730 299.2769 -196.2979 -164.4642 561949.8260 -3.2263 -3.3044 PRESSURE: 3303000 10.7834 -29.123 64.8945 -29.1231 -95.7641 -133.585 64.894 -133.585 -47.5596 GPRESSURE: 3303000 5.8446 -58.3742 61.8258 -42.7544 -96.3004 -123.837 36.7321 -164.361 66.5955 PRESSAVG: 3303000 -42.7456 -20.4768 -21.3692 -20.4768 9.12627 -9.10615 -21.3692 -9.1062 35.497 GPRESSAVG: 3303000 -42.6974 -20.6233 -20.7364 -20.3649 8.71008 -9.29758 -21.7571 -8.63325 35.6808 TIMING: 3303000 CPU: 8612.9, 0.00255906/step Wall: 8612.9, 0.00255906/step, 4.76057 hours remaining, 210.746094 MB of memory in use. ENERGY: 3303000 612.9574 1751.9893 1713.6762 97.4052 -212470.6917 18250.6788 0.0000 0.0000 34355.3154 -155688.6695 297.9471 -190043.9849 -155589.0430 298.8269 -44.1801 -7.9535 560825.6571 0.6259 0.5645 PRESSURE: 3304000 280.625 169.977 -69.7708 169.977 106.83 73.8821 -69.7717 73.8818 43.4588 GPRESSURE: 3304000 303.143 192.485 0.9204 139.042 133.71 31.7044 -45.3245 125.243 99.2536 PRESSAVG: 3304000 45.5504 13.3771 -22.7396 13.3771 -6.52337 -0.219244 -22.7396 -0.219219 -25.8623 GPRESSAVG: 3304000 45.5693 13.3141 -23.0939 13.8258 -6.3414 -0.342467 -22.5056 -0.652845 -26.0013 TIMING: 3304000 CPU: 8615.46, 0.00256036/step Wall: 8615.46, 0.00256036/step, 4.76226 hours remaining, 210.746094 MB of memory in use. ENERGY: 3304000 591.1716 1795.7565 1736.8975 100.9440 -212693.8610 18408.7156 0.0000 0.0000 34568.1722 -155492.2034 299.7931 -190060.3757 -155393.6466 298.5479 143.6381 178.7022 559057.2756 4.3882 4.4088 LDB: ============= START OF LOAD BALANCING ============== 8619.49 LDB: ============== END OF LOAD BALANCING =============== 8619.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8619.5 LDB: ============= START OF LOAD BALANCING ============== 8619.75 LDB: Largest compute 5795 load 0.025585 is 21.5% of average load 0.119035 LDB: Average compute 0.001339 is 1.1% of average load 0.119035 LDB: TIME 8619.76 LOAD: AVG 0.119035 MAX 0.168098 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.055 MB LDB: TIME 8619.76 LOAD: AVG 0.119035 MAX 0.168098 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.074 MB LDB: TIME 8619.76 LOAD: AVG 0.119035 MAX 0.168098 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8619.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8619.76 PRESSURE: 3305000 61.8742 -15.177 -67.1409 -15.1782 90.2892 105.951 -67.1412 105.95 21.4476 GPRESSURE: 3305000 44.9013 -42.3384 -46.6388 -80.8872 180.733 110.293 -76.5607 151.79 43.3064 PRESSAVG: 3305000 -15.818 -23.1695 -10.9017 -23.1695 -2.54834 -6.70795 -10.9016 -6.70795 24.2533 GPRESSAVG: 3305000 -15.7354 -23.1605 -10.9863 -23.5758 -2.70188 -6.66417 -10.6997 -6.88787 24.2285 TIMING: 3305000 CPU: 8618.04, 0.00258294/step Wall: 8618.04, 0.00258294/step, 4.80356 hours remaining, 210.035156 MB of memory in use. ENERGY: 3305000 614.2026 1789.6857 1722.2319 97.2121 -212999.0475 18539.8603 0.0000 0.0000 34651.2153 -155584.6395 300.5133 -190235.8549 -155501.5109 298.7973 57.8703 89.6468 560643.9621 1.9623 1.9304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3305000 WRITING COORDINATES TO DCD FILE MD.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: 3306000 -100.105 -31.1494 15.2685 -31.1499 -51.6258 -39.5128 15.2696 -39.5133 -291.198 GPRESSURE: 3306000 -90.9738 -24.1605 22.3914 -45.6703 20.2102 -197.023 -7.94576 102.154 -260.144 PRESSAVG: 3306000 -12.9356 3.9783 1.26814 3.97825 1.25089 20.0105 1.2681 20.0105 15.8174 GPRESSAVG: 3306000 -12.9402 3.71143 1.43783 4.78348 1.4537 19.9947 1.22715 20.6778 15.8278 TIMING: 3306000 CPU: 8620.63, 0.00258927/step Wall: 8620.63, 0.00258927/step, 4.8146 hours remaining, 210.035156 MB of memory in use. ENERGY: 3306000 597.9187 1762.8775 1733.1043 89.9158 -212410.1035 17924.4181 0.0000 0.0000 34334.7659 -155967.1032 297.7689 -190301.8691 -155873.5379 298.2392 -147.6429 -110.3024 561656.5868 1.3776 1.4471 PRESSURE: 3307000 -63.882 124.337 -11.3311 124.338 -267.935 -90.6287 -11.3315 -90.6283 -12.1261 GPRESSURE: 3307000 -64.4909 119.5 17.8158 220.446 -217.651 -79.712 -4.81715 -165.592 41.5236 PRESSAVG: 3307000 22.4076 18.6238 -25.507 18.6239 -19.7352 -16.9987 -25.5069 -16.9987 3.91813 GPRESSAVG: 3307000 22.0291 18.6035 -25.544 18.2865 -19.3676 -16.6539 -25.2504 -17.5346 3.98498 TIMING: 3307000 CPU: 8623.19, 0.00256559/step Wall: 8623.19, 0.00256559/step, 4.76985 hours remaining, 210.035156 MB of memory in use. ENERGY: 3307000 589.6639 1825.1682 1692.6264 99.2148 -212309.8236 17960.1830 0.0000 0.0000 34486.0299 -155656.9374 299.0807 -190142.9674 -155559.9826 297.6836 -114.6478 -80.2060 562002.1718 2.1969 2.2155 PRESSURE: 3308000 -47.2803 -14.0642 -184.503 -14.0651 51.4752 -24.0476 -184.503 -24.0454 106.748 GPRESSURE: 3308000 -14.8262 -53.9802 -165.634 83.9317 91.1027 -36.3965 -151.75 28.9951 130.401 PRESSAVG: 3308000 -16.3434 18.2359 -14.7215 18.2359 8.27818 -15.6707 -14.7215 -15.6707 4.09747 GPRESSAVG: 3308000 -16.2261 18.512 -14.5032 18.2839 8.30553 -16.1413 -15.0404 -15.0234 4.23784 TIMING: 3308000 CPU: 8625.76, 0.0025689/step Wall: 8625.76, 0.0025689/step, 4.77529 hours remaining, 210.035156 MB of memory in use. ENERGY: 3308000 623.0104 1739.6526 1739.3063 101.6890 -212550.4971 18456.9845 0.0000 0.0000 34662.7826 -155227.0716 300.6136 -189889.8542 -155131.1177 298.8685 36.9811 68.8927 561121.8241 -1.3226 -1.2276 LDB: ============= START OF LOAD BALANCING ============== 8629.8 LDB: ============== END OF LOAD BALANCING =============== 8629.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8629.8 LDB: ============= START OF LOAD BALANCING ============== 8630.06 LDB: Largest compute 5795 load 0.023498 is 19.7% of average load 0.119091 LDB: Average compute 0.001341 is 1.1% of average load 0.119091 LDB: TIME 8630.06 LOAD: AVG 0.119091 MAX 0.167069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.832 MB LDB: TIME 8630.06 LOAD: AVG 0.119091 MAX 0.167069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.035 MB LDB: TIME 8630.06 LOAD: AVG 0.119091 MAX 0.167069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.035 MB LDB: ============== END OF LOAD BALANCING =============== 8630.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8630.07 PRESSURE: 3309000 212.727 -43.6348 7.45691 -43.6339 -23.8594 -162.909 7.45677 -162.908 192.557 GPRESSURE: 3309000 224.096 -36.9058 80.8495 1.28797 6.71239 -160.334 -15.298 -111.523 236.26 PRESSAVG: 3309000 5.19014 16.8108 -24.0763 16.8108 -17.7806 34.386 -24.0763 34.386 31.5866 GPRESSAVG: 3309000 5.46736 16.4994 -23.9279 16.9447 -18.0173 34.8934 -24.1806 34.2354 31.6549 TIMING: 3309000 CPU: 8628.34, 0.00258037/step Wall: 8628.34, 0.00258037/step, 4.79591 hours remaining, 210.609375 MB of memory in use. ENERGY: 3309000 611.3264 1788.0443 1734.9609 106.6204 -212118.4643 18251.3503 0.0000 0.0000 34666.2053 -154959.9566 300.6433 -189626.1619 -154862.1795 300.1357 127.1413 155.6894 560210.4566 6.3320 6.3683 PRESSURE: 3310000 -7.07676 -60.4694 60.2129 -60.47 -204.72 159.641 60.2128 159.642 20.4486 GPRESSURE: 3310000 -13.1213 -80.3325 88.2645 -64.7316 -113.024 151.838 16.1664 169.035 45.967 PRESSAVG: 3310000 19.4417 -3.59885 9.33794 -3.59886 5.40095 48.4403 9.33793 48.4404 -14.3506 GPRESSAVG: 3310000 19.1779 -3.1173 9.00817 -4.22467 5.80143 48.3017 9.61317 48.248 -14.4626 TIMING: 3310000 CPU: 8630.91, 0.00256867/step Wall: 8630.91, 0.00256867/step, 4.77344 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: 3310000 564.5009 1786.8764 1742.3743 97.3752 -211753.0174 17866.2295 0.0000 0.0000 34631.3834 -155064.2776 300.3413 -189695.6611 -154967.8012 300.2321 -63.7826 -26.7261 560129.5829 3.4973 3.5056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3310000 WRITING COORDINATES TO DCD FILE MD.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 -25.1306 37.7538 -162.797 37.7535 93.2363 5.76343 -162.797 5.76459 -17.0989 GPRESSURE: 3311000 39.148 97.344 -196.863 -82.8247 121.152 50.4801 -109.304 -67.3435 -4.90831 PRESSAVG: 3311000 -19.9965 2.59302 -8.95273 2.59302 2.63503 21.8552 -8.95271 21.8552 31.5859 GPRESSAVG: 3311000 -19.9516 2.72412 -8.96651 2.38842 2.7188 22.2136 -8.93575 21.484 31.684 TIMING: 3311000 CPU: 8633.59, 0.00267854/step Wall: 8633.59, 0.00267854/step, 4.97687 hours remaining, 210.609375 MB of memory in use. ENERGY: 3311000 583.2659 1781.2205 1709.1007 106.1980 -212453.3969 18345.8013 0.0000 0.0000 34645.6056 -155282.2050 300.4647 -189927.8106 -155192.6252 299.9595 17.0023 51.7972 561279.0891 4.7415 4.8171 PRESSURE: 3312000 -14.3528 183.205 68.9184 183.206 301.926 -174.104 68.919 -174.104 69.4746 GPRESSURE: 3312000 55.3174 174.262 111.879 205.68 327.752 -82.3986 -34.9362 -274.166 65.6307 PRESSAVG: 3312000 15.0949 45.2848 29.9346 45.2849 9.39455 5.89924 29.9345 5.89921 -33.2706 GPRESSAVG: 3312000 15.112 45.1155 30.1105 45.6163 9.4254 5.43417 29.5921 6.27393 -33.3093 TIMING: 3312000 CPU: 8636.16, 0.00256787/step Wall: 8636.16, 0.00256787/step, 4.77053 hours remaining, 210.609375 MB of memory in use. ENERGY: 3312000 590.2469 1787.5166 1712.3300 109.6387 -212128.9431 18186.5528 0.0000 0.0000 34569.8972 -155172.7608 299.8081 -189742.6580 -155077.3659 299.3131 119.0159 149.5666 561149.6748 -2.9271 -2.9240 LDB: ============= START OF LOAD BALANCING ============== 8640.2 LDB: ============== END OF LOAD BALANCING =============== 8640.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8640.2 LDB: ============= START OF LOAD BALANCING ============== 8640.45 LDB: Largest compute 5795 load 0.023970 is 20.1% of average load 0.119143 LDB: Average compute 0.001347 is 1.1% of average load 0.119143 LDB: TIME 8640.46 LOAD: AVG 0.119143 MAX 0.165668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.633 MB LDB: TIME 8640.46 LOAD: AVG 0.119143 MAX 0.165668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: TIME 8640.46 LOAD: AVG 0.119143 MAX 0.165668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8640.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8640.46 PRESSURE: 3313000 -150.114 101.627 -117.453 101.626 174.033 -102.533 -117.454 -102.535 -66.4932 GPRESSURE: 3313000 -45.4333 -26.0207 -89.2182 77.6796 164.142 -98.854 -268.903 -109.779 -58.2003 PRESSAVG: 3313000 1.98931 27.1526 5.87179 27.1525 34.8107 8.80181 5.87176 8.80172 -37.8474 GPRESSAVG: 3313000 1.99334 26.8904 5.88644 27.2236 34.7716 8.93977 5.60984 8.47224 -37.728 TIMING: 3313000 CPU: 8638.74, 0.00257773/step Wall: 8638.74, 0.00257773/step, 4.78813 hours remaining, 213.828125 MB of memory in use. ENERGY: 3313000 586.4445 1764.2004 1716.0748 113.4964 -212261.2418 18121.2003 0.0000 0.0000 34463.9145 -155495.9109 298.8889 -189959.8254 -155408.3946 299.6809 -14.1912 20.1694 561079.4672 -0.3491 -0.3210 PRESSURE: 3314000 63.288 -83.5961 22.8939 -83.5959 223.396 25.5571 22.8946 25.5577 71.857 GPRESSURE: 3314000 65.5194 -132.422 30.2076 -78.3535 277.08 -19.7351 76.1519 68.848 108.115 PRESSAVG: 3314000 25.4086 12.2484 -9.9458 12.2484 -22.913 -11.4188 -9.94578 -11.4189 -9.1002 GPRESSAVG: 3314000 25.3832 12.3874 -9.84609 12.2538 -22.7331 -11.7091 -8.88432 -10.8294 -9.27025 TIMING: 3314000 CPU: 8641.3, 0.00256565/step Wall: 8641.3, 0.00256565/step, 4.76499 hours remaining, 213.898438 MB of memory in use. ENERGY: 3314000 648.5502 1771.7523 1753.5212 104.9734 -212857.3884 18585.1172 0.0000 0.0000 34438.5316 -155554.9424 298.6688 -189993.4740 -155461.5847 298.6551 119.5138 150.2382 560212.1160 -2.2015 -2.2067 PRESSURE: 3315000 -72.9791 -118.888 -143.086 -118.888 -308.739 -31.3511 -143.087 -31.352 -65.8032 GPRESSURE: 3315000 -0.586047 -98.3849 -181.845 -171.197 -331.624 -84.9367 -143.653 -59.453 -7.28668 PRESSAVG: 3315000 -0.799356 -6.46571 8.92035 -6.46572 5.19393 7.65709 8.92034 7.6571 -23.5959 GPRESSAVG: 3315000 -0.544204 -6.55469 8.90927 -6.52947 5.03503 7.98508 8.44058 7.43582 -23.6804 TIMING: 3315000 CPU: 8643.87, 0.00256923/step Wall: 8643.87, 0.00256923/step, 4.77091 hours remaining, 213.898438 MB of memory in use. ENERGY: 3315000 628.0556 1792.7466 1762.5617 97.1970 -212192.0629 18063.6864 0.0000 0.0000 34206.6756 -155641.1401 296.6580 -189847.8156 -155555.9119 298.3557 -149.1737 -113.1655 559818.2784 -6.4004 -6.3965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3315000 WRITING COORDINATES TO DCD FILE MD.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 -14.4019 96.5535 99.5328 96.5523 -230.357 84.1151 99.5328 84.1159 98.3879 GPRESSURE: 3316000 30.0197 50.4947 54.9567 113.39 -193.919 49.5694 78.135 25.589 121.541 PRESSAVG: 3316000 16.2458 -11.3777 -14.1696 -11.3777 38.9603 3.63632 -14.1696 3.63633 -18.0475 GPRESSAVG: 3316000 16.2 -11.2158 -14.1338 -11.4786 38.8047 3.68523 -14.1057 3.56542 -18.0268 TIMING: 3316000 CPU: 8646.48, 0.00261259/step Wall: 8646.48, 0.00261259/step, 4.85071 hours remaining, 214.023438 MB of memory in use. ENERGY: 3316000 613.5132 1750.3596 1720.9873 88.9005 -212444.5601 18200.1566 0.0000 0.0000 34273.8387 -155796.8042 297.2405 -190070.6428 -155697.6726 298.6526 -48.7903 -14.1194 561385.4868 12.3862 12.3260 LDB: ============= START OF LOAD BALANCING ============== 8650.52 LDB: ============== END OF LOAD BALANCING =============== 8650.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8650.52 LDB: ============= START OF LOAD BALANCING ============== 8650.78 LDB: Largest compute 5795 load 0.025310 is 21.3% of average load 0.119040 LDB: Average compute 0.001348 is 1.1% of average load 0.119040 LDB: TIME 8650.78 LOAD: AVG 0.11904 MAX 0.167158 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.18 MB LDB: TIME 8650.78 LOAD: AVG 0.11904 MAX 0.167158 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.254 MB LDB: TIME 8650.78 LOAD: AVG 0.11904 MAX 0.167158 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8650.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8650.79 PRESSURE: 3317000 -233.415 42.9685 -75.1355 42.9687 134.263 15.5767 -75.136 15.5783 -138.432 GPRESSURE: 3317000 -162.626 -13.7284 -146.225 1.34412 178.554 16.1519 -11.7571 51.7723 -156.863 PRESSAVG: 3317000 -23.406 -13.3268 17.3681 -13.3268 9.17112 -5.78888 17.3681 -5.78889 11.7144 GPRESSAVG: 3317000 -23.3796 -13.7929 17.3256 -13.0028 9.01563 -6.08569 17.1076 -5.48405 11.542 TIMING: 3317000 CPU: 8649.07, 0.00258211/step Wall: 8649.07, 0.00258211/step, 4.79339 hours remaining, 211.257812 MB of memory in use. ENERGY: 3317000 592.8015 1748.0914 1733.5876 106.2998 -212420.7994 18151.0639 0.0000 0.0000 34654.3991 -155434.5560 300.5409 -190088.9551 -155338.9275 298.8663 -79.1947 -46.9784 560383.8883 -0.8401 -0.9407 PRESSURE: 3318000 178.777 5.96343 -25.2692 5.96318 -245.021 123.59 -25.2686 123.589 -27.2175 GPRESSURE: 3318000 197.702 52.6364 -35.6846 22.7455 -194.805 75.1373 20.0261 136.361 0.826627 PRESSAVG: 3318000 4.84477 -11.176 -27.7957 -11.176 16.1084 -6.89376 -27.7957 -6.89372 -21.4424 GPRESSAVG: 3318000 4.5687 -11.2941 -27.4684 -11.0198 16.3344 -7.16022 -27.8666 -6.91029 -21.2453 TIMING: 3318000 CPU: 8651.64, 0.00256968/step Wall: 8651.64, 0.00256968/step, 4.76961 hours remaining, 211.257812 MB of memory in use. ENERGY: 3318000 606.7191 1754.8036 1733.5155 103.1615 -212912.9634 18343.8740 0.0000 0.0000 34316.2338 -156054.6559 297.6082 -190370.8897 -155957.5469 298.0257 -31.1538 1.2414 560122.5387 -0.1631 -0.1141 PRESSURE: 3319000 201.671 89.5676 -111.794 89.5685 206.102 10.2881 -111.794 10.2896 97.279 GPRESSURE: 3319000 211.332 89.1361 -72.6252 93.8599 233.171 -43.007 -148.98 -39.4676 152.893 PRESSAVG: 3319000 -0.980451 27.394 -40.6363 27.394 0.235239 -0.523597 -40.6363 -0.523618 15.6448 GPRESSAVG: 3319000 -1.03919 27.868 -40.8636 27.457 0.0754574 -0.960796 -40.9425 -0.392743 15.6603 TIMING: 3319000 CPU: 8654.21, 0.00257869/step Wall: 8654.21, 0.00257869/step, 4.78562 hours remaining, 211.257812 MB of memory in use. ENERGY: 3319000 607.6029 1781.2659 1712.7542 105.3549 -212973.7182 18558.9742 0.0000 0.0000 34315.9106 -155891.8556 297.6054 -190207.7662 -155786.1087 298.2199 168.3505 199.1320 561063.8046 4.9665 4.8989 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 3320000 10.587 -36.2396 -81.3886 -36.2393 -12.0624 18.4245 -81.3869 18.4243 -53.9913 GPRESSURE: 3320000 62.943 -85.6301 -104.949 27.7547 -12.9754 54.7478 -34.476 17.9926 -11.8451 PRESSAVG: 3320000 -57.6137 15.0774 9.29973 15.0775 38.8746 -3.80026 9.29977 -3.80022 12.5394 GPRESSAVG: 3320000 -57.565 14.9728 9.46878 14.8426 39.0401 -3.6109 9.46097 -4.04102 12.1204 TIMING: 3320000 CPU: 8656.84, 0.0026288/step Wall: 8656.84, 0.0026288/step, 4.87789 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: 3320000 635.2118 1802.2831 1734.7165 92.1255 -212471.8476 18300.2156 0.0000 0.0000 34399.4368 -155507.8583 298.3298 -189907.2951 -155417.5170 298.4668 -18.4889 12.7075 560545.6457 -2.0666 -2.1349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3320000 LDB: ============= START OF LOAD BALANCING ============== 8660.9 LDB: ============== END OF LOAD BALANCING =============== 8660.9 LDB: =============== DONE WITH MIGRATION ================ 8660.91 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8661.17 LDB: Largest compute 5795 load 0.026191 is 21.1% of average load 0.124224 LDB: Average compute 0.001371 is 1.1% of average load 0.124224 LDB: TIME 8661.17 LOAD: AVG 0.124224 MAX 0.172897 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.801 MB LDB: TIME 8661.17 LOAD: AVG 0.124224 MAX 0.172897 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.801 MB LDB: TIME 8661.17 LOAD: AVG 0.124224 MAX 0.172897 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8661.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 8661.18 Info: useSync: 0 useProxySync: 0 PRESSURE: 3321000 60.8155 82.4443 196.901 82.4449 30.4366 -40.0353 196.901 -40.0369 38.8111 GPRESSURE: 3321000 144.811 151.88 244.862 11.5078 50.4898 -48.6591 216.701 9.38019 30.3469 PRESSAVG: 3321000 3.14116 -11.2173 40.5368 -11.2173 -6.47051 -31.1845 40.5368 -31.1845 16.8649 GPRESSAVG: 3321000 3.33154 -11.0391 40.7759 -10.9195 -6.66109 -31.1948 40.3036 -31.0437 16.9753 TIMING: 3321000 CPU: 8659.47, 0.00262599/step Wall: 8659.47, 0.00262599/step, 4.87195 hours remaining, 211.769531 MB of memory in use. ENERGY: 3321000 642.7911 1764.5746 1732.6704 99.6400 -212642.8033 18290.1393 0.0000 0.0000 34410.0670 -155702.9209 298.4219 -190112.9880 -155608.8156 298.6130 43.3544 75.2161 559034.2037 4.5119 4.5486 PRESSURE: 3322000 -293.421 16.1601 32.1215 16.1614 248.288 -68.7103 32.1222 -68.7085 -161.949 GPRESSURE: 3322000 -263.334 29.9626 56.4678 15.9334 248.342 -31.1457 39.9948 -54.5598 -82.1891 PRESSAVG: 3322000 -40.2632 25.1076 6.332 25.1076 24.9181 -16.7664 6.33199 -16.7664 4.66885 GPRESSAVG: 3322000 -40.4717 24.7144 5.86556 24.7776 24.8454 -16.5325 6.99834 -17.0727 4.97365 TIMING: 3322000 CPU: 8662.04, 0.00256863/step Wall: 8662.04, 0.00256863/step, 4.76481 hours remaining, 211.972656 MB of memory in use. ENERGY: 3322000 621.8519 1803.5672 1744.5522 103.7523 -212065.9276 18004.7286 0.0000 0.0000 34282.7889 -155504.6865 297.3181 -189787.4754 -155409.1956 299.0756 -69.0274 -32.3936 559859.4858 -3.5587 -3.5509 PRESSURE: 3323000 -55.3318 -284.534 -29.414 -284.534 -263.077 -35.4083 -29.4145 -35.4082 -210.994 GPRESSURE: 3323000 -41.0812 -312.094 -58.0995 -228.02 -183.052 -124.101 -29.1457 -27.4329 -207.691 PRESSAVG: 3323000 -3.55495 -4.71659 22.7193 -4.71659 -17.8266 1.10808 22.7193 1.10813 20.5009 GPRESSAVG: 3323000 -3.50302 -4.75798 23.1134 -4.44446 -17.5726 1.15833 22.6304 1.49146 20.552 TIMING: 3323000 CPU: 8664.6, 0.00255831/step Wall: 8664.6, 0.00255831/step, 4.74495 hours remaining, 211.972656 MB of memory in use. ENERGY: 3323000 602.1814 1753.3555 1739.5553 120.2514 -212139.4757 17974.1898 0.0000 0.0000 34443.5234 -155506.4190 298.7121 -189949.9424 -155413.5798 298.6590 -176.4677 -143.9416 562726.2655 -0.2936 -0.1745 PRESSURE: 3324000 -50.1313 1.96801 -1.47705 1.96789 -120.544 177.363 -1.47645 177.362 -25.9031 GPRESSURE: 3324000 -69.7185 -0.000456774 36.9095 -28.3462 -35.6714 164.328 62.8826 188.679 15.6481 PRESSAVG: 3324000 43.4044 -34.8813 12.7234 -34.8813 -19.368 -8.55605 12.7234 -8.55611 -38.6649 GPRESSAVG: 3324000 43.4744 -34.4958 12.3718 -34.8927 -19.2093 -8.86969 12.5401 -8.48152 -38.6996 TIMING: 3324000 CPU: 8667.16, 0.00256847/step Wall: 8667.16, 0.00256847/step, 4.76309 hours remaining, 211.972656 MB of memory in use. ENERGY: 3324000 585.7978 1801.1296 1735.5112 106.2863 -212764.6149 18441.6147 0.0000 0.0000 34598.8433 -155495.4320 300.0591 -190094.2753 -155405.9776 298.2997 -65.5260 -29.9140 562668.0562 -4.8762 -4.8115 LDB: ============= START OF LOAD BALANCING ============== 8671.2 LDB: ============== END OF LOAD BALANCING =============== 8671.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8671.21 LDB: ============= START OF LOAD BALANCING ============== 8671.46 LDB: Largest compute 5795 load 0.025434 is 21.4% of average load 0.119018 LDB: Average compute 0.001343 is 1.1% of average load 0.119018 LDB: TIME 8671.47 LOAD: AVG 0.119018 MAX 0.167181 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 8671.47 LOAD: AVG 0.119018 MAX 0.167181 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 8671.47 LOAD: AVG 0.119018 MAX 0.167181 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8671.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8671.47 PRESSURE: 3325000 177.234 19.173 -166.108 19.173 -206.943 0.301276 -166.107 0.302708 45.8677 GPRESSURE: 3325000 165.509 -44.7784 -82.2946 77.256 -147.86 117.328 -159.054 -28.2489 106.103 PRESSAVG: 3325000 -15.4386 -1.96072 13.8122 -1.96072 11.9029 -8.87793 13.8122 -8.87793 -17.0025 GPRESSAVG: 3325000 -15.3108 -2.21379 13.2427 -1.91758 11.658 -8.9594 13.5336 -9.15134 -17.0225 TIMING: 3325000 CPU: 8669.75, 0.00258622/step Wall: 8669.75, 0.00258622/step, 4.79528 hours remaining, 211.515625 MB of memory in use. ENERGY: 3325000 577.8608 1770.7848 1752.2628 90.4497 -212238.1979 18253.8532 0.0000 0.0000 34407.1685 -155385.8182 298.3968 -189792.9867 -155287.6240 298.9794 5.3860 41.2506 562607.9882 -6.8461 -6.8918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3325000 WRITING COORDINATES TO DCD FILE MD.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 -430.415 -55.0871 71.2904 -55.0877 -128.326 36.4893 71.29 36.4899 46.2613 GPRESSURE: 3326000 -375.46 -63.9469 113.278 -105.028 -103.331 -35.2421 67.2938 82.4207 64.9325 PRESSAVG: 3326000 -10.327 8.5033 1.67759 8.5033 55.3265 -2.21569 1.67757 -2.21574 -36.0476 GPRESSAVG: 3326000 -10.4868 8.81082 1.60022 8.17406 55.375 -2.14955 2.4466 -1.84185 -36.2061 TIMING: 3326000 CPU: 8672.62, 0.00287037/step Wall: 8672.62, 0.00287037/step, 5.32135 hours remaining, 211.640625 MB of memory in use. ENERGY: 3326000 593.0953 1780.2029 1751.0616 105.8695 -212545.9927 18074.1332 0.0000 0.0000 34347.4400 -155894.1902 297.8788 -190241.6302 -155800.6350 298.8899 -170.8266 -137.9529 561374.1164 2.9840 2.8940 PRESSURE: 3327000 96.1949 -28.2862 3.32663 -28.2865 40.0355 -43.7053 3.32606 -43.7062 -11.5642 GPRESSURE: 3327000 157.028 29.4739 -3.54878 -86.5216 10.3563 2.65441 -13.8049 3.60373 47.9598 PRESSAVG: 3327000 -44.3384 -37.9976 -24.5717 -37.9976 11.6551 9.95202 -24.5718 9.95202 10.5261 GPRESSAVG: 3327000 -44.0548 -37.9073 -24.3319 -38.3954 11.5845 10.2139 -24.9288 9.9993 10.4276 TIMING: 3327000 CPU: 8675.2, 0.00257469/step Wall: 8675.2, 0.00257469/step, 4.77247 hours remaining, 211.640625 MB of memory in use. ENERGY: 3327000 610.3671 1770.6984 1724.1195 108.5262 -212905.1384 18453.9186 0.0000 0.0000 34480.1597 -155757.3489 299.0298 -190237.5086 -155666.2722 297.6103 41.5554 71.7815 561424.5722 -7.3857 -7.3475 PRESSURE: 3328000 53.0823 38.449 -9.95029 38.4473 36.8772 22.7184 -9.95137 22.7203 -7.9763 GPRESSURE: 3328000 129.986 114.851 -41.6349 34.8802 52.4284 127.676 36.3632 26.5936 1.81446 PRESSAVG: 3328000 -23.4342 -8.38337 1.25578 -8.38331 14.7224 22.6158 1.25582 22.6158 -2.42948 GPRESSAVG: 3328000 -23.4345 -8.68572 1.15999 -7.96094 14.8065 22.5046 1.53887 22.4729 -2.38697 TIMING: 3328000 CPU: 8677.77, 0.00256877/step Wall: 8677.77, 0.00256877/step, 4.76079 hours remaining, 211.640625 MB of memory in use. ENERGY: 3328000 594.6718 1844.4657 1743.2089 98.8636 -213202.2702 18515.2356 0.0000 0.0000 34449.8734 -155955.9513 298.7672 -190405.8247 -155864.4663 298.0689 27.3277 61.4096 560653.8287 -3.7138 -3.6717 LDB: ============= START OF LOAD BALANCING ============== 8681.8 LDB: ============== END OF LOAD BALANCING =============== 8681.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8681.81 LDB: ============= START OF LOAD BALANCING ============== 8682.06 LDB: Largest compute 5795 load 0.024630 is 20.7% of average load 0.119023 LDB: Average compute 0.001353 is 1.1% of average load 0.119023 LDB: TIME 8682.07 LOAD: AVG 0.119023 MAX 0.165779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 8682.07 LOAD: AVG 0.119023 MAX 0.165779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 8682.07 LOAD: AVG 0.119023 MAX 0.165779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: ============== END OF LOAD BALANCING =============== 8682.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8682.07 PRESSURE: 3329000 53.442 52.7978 -59.8343 52.7974 247.232 66.757 -59.8344 66.7569 24.8266 GPRESSURE: 3329000 97.1984 43.8432 -104.501 26.5186 287.293 87.3236 -55.9435 59.4161 37.1267 PRESSAVG: 3329000 -44.4697 -3.41242 8.3981 -3.41242 28.9851 26.6196 8.39812 26.6196 29.7335 GPRESSAVG: 3329000 -44.314 -3.01898 8.57693 -3.38598 28.9962 26.3573 8.37735 26.7656 29.613 TIMING: 3329000 CPU: 8680.35, 0.00258732/step Wall: 8680.35, 0.00258732/step, 4.79445 hours remaining, 211.003906 MB of memory in use. ENERGY: 3329000 574.2554 1785.6046 1740.2804 99.5954 -212777.5134 18421.5900 0.0000 0.0000 34605.4750 -155550.7125 300.1166 -190156.1875 -155461.4505 297.8242 108.5003 140.5392 561046.8750 4.7496 4.7651 PRESSURE: 3330000 310.065 -80.0438 -82.6144 -80.0438 144.965 42.7779 -82.6141 42.777 240.509 GPRESSURE: 3330000 292.876 1.09115 -72.8906 -73.6199 217.964 -7.4199 -183.342 93.6905 296.552 PRESSAVG: 3330000 -38.5005 10.229 -19.1838 10.229 49.0211 2.83225 -19.1839 2.83224 -23.4289 GPRESSAVG: 3330000 -39.0325 10.154 -19.2416 9.93959 49.4846 3.31296 -19.2825 3.29461 -23.2666 TIMING: 3330000 CPU: 8682.92, 0.00257015/step Wall: 8682.92, 0.00257015/step, 4.76192 hours remaining, 211.003906 MB of memory 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 596.0555 1795.0186 1716.8007 101.1093 -212858.8618 18672.9870 0.0000 0.0000 34488.8971 -155487.9935 299.1056 -189976.8907 -155386.3945 299.0108 231.8466 269.1306 560247.0849 -4.3028 -4.2715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3330000 WRITING COORDINATES TO DCD FILE MD.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: 3331000 84.0939 -126.685 -29.3028 -126.684 -25.9328 -86.6623 -29.303 -86.6614 -308.862 GPRESSURE: 3331000 168.442 -24.2419 -101.197 -97.0066 -22.1805 -46.7063 -2.06972 -146.852 -287.651 PRESSAVG: 3331000 -16.8438 -0.0332806 2.57815 -0.0332716 9.79171 -12.8433 2.57817 -12.8433 1.57352 GPRESSAVG: 3331000 -16.7447 -0.105365 2.71567 -0.0909628 9.59848 -13.0542 2.78567 -13.0819 1.60163 TIMING: 3331000 CPU: 8685.55, 0.00262931/step Wall: 8685.55, 0.00262931/step, 4.87079 hours remaining, 211.003906 MB of memory in use. ENERGY: 3331000 615.3997 1797.2745 1757.8302 103.3921 -212231.5136 18092.1581 0.0000 0.0000 34560.4888 -155304.9702 299.7265 -189865.4589 -155209.7402 299.1387 -83.5669 -47.1300 561667.9114 -1.8262 -1.8482 PRESSURE: 3332000 -178.645 -67.4143 24.6799 -67.415 120.744 -105.198 24.6806 -105.197 -261.194 GPRESSURE: 3332000 -75.8041 13.1459 38.15 39.8241 162.196 -160.375 70.6961 -71.1104 -313.273 PRESSAVG: 3332000 13.0503 -17.1171 2.16671 -17.1171 13.5901 21.9032 2.1667 21.9031 -6.24714 GPRESSAVG: 3332000 13.0324 -16.9258 2.11029 -16.9196 13.6998 21.6034 1.81032 21.3607 -6.22101 TIMING: 3332000 CPU: 8688.12, 0.00256749/step Wall: 8688.12, 0.00256749/step, 4.75557 hours remaining, 211.003906 MB of memory in use. ENERGY: 3332000 597.9733 1831.8498 1734.2864 97.1308 -212180.1570 18035.5138 0.0000 0.0000 34455.1529 -155428.2500 298.8130 -189883.4029 -155336.4344 299.2710 -106.3650 -75.6269 562090.1050 6.7978 6.8371 LDB: ============= START OF LOAD BALANCING ============== 8692.16 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8692.16 LDB: =============== DONE WITH MIGRATION ================ 8692.16 LDB: ============= START OF LOAD BALANCING ============== 8692.42 LDB: Largest compute 5795 load 0.024757 is 20.8% of average load 0.119059 LDB: Average compute 0.001346 is 1.1% of average load 0.119059 LDB: TIME 8692.42 LOAD: AVG 0.119059 MAX 0.168824 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.773 MB LDB: TIME 8692.42 LOAD: AVG 0.119059 MAX 0.168824 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.844 MB LDB: TIME 8692.42 LOAD: AVG 0.119059 MAX 0.168824 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8692.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8692.43 PRESSURE: 3333000 164.873 -197.315 69.139 -197.315 215.266 -205.732 69.1375 -205.734 213.762 GPRESSURE: 3333000 226.789 -163.922 32.3267 -145.429 262.901 -209.674 86.0223 -170.935 203.82 PRESSAVG: 3333000 21.349 -17.7735 16.1142 -17.7735 -5.41502 -13.9313 16.1143 -13.9313 -6.16073 GPRESSAVG: 3333000 21.3324 -18.3415 16.0975 -17.7206 -5.6403 -13.4689 16.035 -13.7486 -6.13692 TIMING: 3333000 CPU: 8690.71, 0.00258874/step Wall: 8690.71, 0.00258874/step, 4.7942 hours remaining, 210.804688 MB of memory in use. ENERGY: 3333000 617.7070 1772.5015 1733.9058 102.4089 -212750.8728 18583.2693 0.0000 0.0000 34421.5878 -155519.4927 298.5219 -189941.0804 -155424.5770 299.2210 197.9669 231.1700 559560.4937 3.2578 3.1851 PRESSURE: 3334000 -32.5395 -93.8384 87.1483 -93.8384 -17.8473 -136.58 87.1485 -136.579 124.554 GPRESSURE: 3334000 -32.6676 -125.033 161.223 -59.3594 51.5068 -148.009 55.9136 -81.7933 162.156 PRESSAVG: 3334000 15.1678 -21.8453 -1.32336 -21.8454 -8.63654 17.7548 -1.32336 17.7548 9.59781 GPRESSAVG: 3334000 15.0659 -21.5947 -1.67652 -22.1645 -8.49442 17.5155 -0.823191 18.0312 9.16465 TIMING: 3334000 CPU: 8693.27, 0.00256539/step Wall: 8693.27, 0.00256539/step, 4.75025 hours remaining, 210.875000 MB of memory in use. ENERGY: 3334000 597.8620 1826.1121 1756.3368 99.9189 -212668.9118 18467.5581 0.0000 0.0000 34333.2714 -155587.8525 297.7559 -189921.1240 -155498.3746 298.5089 24.7223 60.3317 561855.0879 5.3764 5.2454 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3335000 WRITING COORDINATES TO RESTART FILE AT STEP 3335000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3335000 29.7879 77.8653 -10.8591 77.8658 257.495 -155.206 -10.8591 -155.206 179.87 GPRESSURE: 3335000 98.0732 -17.0295 79.9069 193.244 269.807 -126.414 0.0585496 -168.06 200.2 PRESSAVG: 3335000 -31.3055 3.41572 34.7397 3.41574 21.1658 -16.3629 34.7397 -16.3628 9.76777 GPRESSAVG: 3335000 -31.6313 3.46429 35.1263 3.31228 21.0878 -16.0668 34.7494 -16.6256 9.9362 TIMING: 3335000 CPU: 8695.85, 0.00257704/step Wall: 8695.85, 0.00257704/step, 4.77111 hours remaining, 210.875000 MB of memory in use. ENERGY: 3335000 547.7858 1851.8426 1730.1300 114.2685 -212348.1986 18457.6043 0.0000 0.0000 34565.1656 -155081.4018 299.7670 -189646.5674 -154991.4604 298.9159 155.7179 189.3598 562995.1254 -0.1240 -0.2024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3335000 WRITING VELOCITIES TO RESTART FILE AT STEP 3335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3336000 -108.296 56.9984 -120.982 56.9986 -86.8991 32.0889 -120.982 32.088 -30.2398 GPRESSURE: 3336000 -91.4668 142.888 -65.651 33.3403 -54.7285 45.2669 -73.246 41.542 18.2271 PRESSAVG: 3336000 42.6381 11.7832 -13.3543 11.7832 -35.7416 36.5488 -13.3543 36.5487 -15.865 GPRESSAVG: 3336000 42.945 11.4935 -13.9298 12.0719 -36.0921 36.4438 -13.1372 36.5868 -16.0219 TIMING: 3336000 CPU: 8698.43, 0.00257771/step Wall: 8698.43, 0.00257771/step, 4.77163 hours remaining, 210.875000 MB of memory in use. ENERGY: 3336000 621.2024 1857.9442 1722.6545 106.3448 -211834.9927 18149.9616 0.0000 0.0000 34623.4429 -154753.4422 300.2725 -189376.8851 -154653.4462 300.1799 -75.1449 -42.6560 561813.0261 -2.9895 -3.0563 LDB: ============= START OF LOAD BALANCING ============== 8702.46 LDB: ============== END OF LOAD BALANCING =============== 8702.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8702.46 LDB: ============= START OF LOAD BALANCING ============== 8702.72 LDB: Largest compute 5795 load 0.025381 is 21.3% of average load 0.119052 LDB: Average compute 0.001347 is 1.1% of average load 0.119052 LDB: TIME 8702.73 LOAD: AVG 0.119052 MAX 0.169533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.117 MB LDB: TIME 8702.73 LOAD: AVG 0.119052 MAX 0.169533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.117 MB LDB: TIME 8702.73 LOAD: AVG 0.119052 MAX 0.169533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.117 MB LDB: ============== END OF LOAD BALANCING =============== 8702.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8702.73 PRESSURE: 3337000 75.8727 -85.0905 -88.1658 -85.0906 -54.3586 -70.0163 -88.1652 -70.0173 -221.785 GPRESSURE: 3337000 109.621 -146.094 -65.5396 -46.6962 -29.7928 -38.6989 -10.2346 -182.303 -176.386 PRESSAVG: 3337000 -23.2152 -14.945 11.4925 -14.945 8.67372 -3.69876 11.4925 -3.69873 15.9648 GPRESSAVG: 3337000 -23.5359 -14.8487 11.6289 -14.4135 9.13938 -4.00357 11.4596 -3.56578 15.8526 TIMING: 3337000 CPU: 8701.01, 0.00257825/step Wall: 8701.01, 0.00257825/step, 4.77192 hours remaining, 211.113281 MB of memory in use. ENERGY: 3337000 618.1767 1798.7847 1724.3470 111.8908 -212118.5404 18246.3214 0.0000 0.0000 34618.7773 -155000.2426 300.2320 -189619.0198 -154905.1901 300.5892 -66.7568 -32.1858 564115.8037 0.4744 0.4854 PRESSURE: 3338000 60.7327 -93.0169 65.2626 -93.0174 281.512 139.577 65.2626 139.576 -48.1742 GPRESSURE: 3338000 92.0358 -21.4941 63.1845 -9.61318 334.211 102.891 108.532 206.669 -36.8223 PRESSAVG: 3338000 -7.06113 12.3704 -2.65296 12.3703 4.11549 -23.5732 -2.65294 -23.5732 -3.54961 GPRESSAVG: 3338000 -7.25003 12.2183 -2.06125 12.2754 4.1156 -22.8716 -3.15344 -23.49 -3.3699 TIMING: 3338000 CPU: 8703.57, 0.00256643/step Wall: 8703.57, 0.00256643/step, 4.74932 hours remaining, 211.316406 MB of memory in use. ENERGY: 3338000 598.7670 1826.4147 1713.9920 103.1218 -212467.9017 18366.8344 0.0000 0.0000 34642.1321 -155216.6398 300.4345 -189858.7719 -155122.5309 299.8000 98.0234 129.8083 561359.4592 -2.1651 -2.1681 PRESSURE: 3339000 -100.631 -106.877 12.9483 -106.877 -117.974 -97.0561 12.9483 -97.056 -47.5765 GPRESSURE: 3339000 -61.9899 -10.8039 5.73422 -79.4606 -77.4957 -23.1382 57.396 -132.832 -32.8118 PRESSAVG: 3339000 13.837 2.57372 12.9902 2.57372 -42.6034 -2.23466 12.9903 -2.23466 36.5363 GPRESSAVG: 3339000 13.7989 2.83794 12.6163 2.40777 -42.7552 -2.81366 13.5393 -2.3013 36.6274 TIMING: 3339000 CPU: 8706.14, 0.00256801/step Wall: 8706.14, 0.00256801/step, 4.75153 hours remaining, 211.316406 MB of memory in use. ENERGY: 3339000 576.0255 1798.6984 1736.5723 100.4398 -212163.6861 18196.5339 0.0000 0.0000 34602.2586 -155153.1576 300.0887 -189755.4162 -155065.1371 299.1206 -88.7270 -57.4325 562689.8035 2.5900 2.5571 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 3340000 -31.2744 -33.3998 -85.5362 -33.3997 -99.9286 -54.9887 -85.537 -54.9882 -46.1915 GPRESSURE: 3340000 -11.7571 33.841 -30.869 -119.139 -52.8697 -35.2523 -51.9972 -130.694 -14.0645 PRESSAVG: 3340000 4.83453 12.8808 49.3655 12.8808 -20.5871 9.42791 49.3656 9.4279 -2.2132 GPRESSAVG: 3340000 4.95851 13.1723 49.6855 12.6208 -20.5583 9.21503 49.1298 9.31968 -2.2905 TIMING: 3340000 CPU: 8709.25, 0.00310526/step Wall: 8709.25, 0.00310526/step, 5.74473 hours remaining, 211.316406 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: 3340000 587.3089 1782.9225 1733.6955 93.5903 -212054.3728 18209.8498 0.0000 0.0000 34696.8860 -154950.1198 300.9094 -189647.0058 -154853.4262 299.9636 -59.1315 -26.2304 564057.2121 -5.9886 -5.9634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3340000 LDB: ============= START OF LOAD BALANCING ============== 8713.3 LDB: ============== END OF LOAD BALANCING =============== 8713.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8713.3 LDB: ============= START OF LOAD BALANCING ============== 8713.56 LDB: Largest compute 5795 load 0.025190 is 21.2% of average load 0.118997 LDB: Average compute 0.001349 is 1.1% of average load 0.118997 LDB: TIME 8713.56 LOAD: AVG 0.118997 MAX 0.168418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 8713.56 LOAD: AVG 0.118997 MAX 0.168418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 8713.56 LOAD: AVG 0.118997 MAX 0.168418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8713.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8713.57 PRESSURE: 3341000 -214.045 -0.243779 134.215 -0.242641 -107.608 -11.1193 134.215 -11.1176 -305.243 GPRESSURE: 3341000 -206.125 -28.4882 118.724 6.50589 -113.957 -7.84255 163.074 10.907 -208.93 PRESSAVG: 3341000 13.6345 -14.6343 24.4609 -14.6343 -25.0084 10.721 24.4609 10.721 10.4554 GPRESSAVG: 3341000 13.5683 -14.8227 24.2954 -14.4134 -25.0664 11.3433 24.6365 10.7967 10.526 TIMING: 3341000 CPU: 8711.84, 0.00259551/step Wall: 8711.84, 0.00259551/step, 4.80097 hours remaining, 210.605469 MB of memory in use. ENERGY: 3341000 622.9126 1816.7956 1706.9611 124.2450 -211703.5535 17908.4825 0.0000 0.0000 34380.2114 -155143.9451 298.1630 -189524.1565 -155053.3593 299.7311 -208.9654 -176.3375 561115.6103 -0.3062 -0.3240 PRESSURE: 3342000 475.725 -134.332 -49.1223 -134.333 172.185 16.7029 -49.1227 16.7037 465.587 GPRESSURE: 3342000 503.283 -117.309 -27.9022 -84.5656 200.45 -32.3499 -6.74774 18.0262 496.886 PRESSAVG: 3342000 7.72112 -7.50513 -9.91445 -7.50512 -32.1594 -11.1343 -9.91446 -11.1343 26.6906 GPRESSAVG: 3342000 7.60022 -7.83136 -10.4963 -7.58752 -31.8408 -11.3882 -9.72036 -11.4842 26.6442 TIMING: 3342000 CPU: 8714.41, 0.00256583/step Wall: 8714.41, 0.00256583/step, 4.74536 hours remaining, 210.605469 MB of memory in use. ENERGY: 3342000 646.2051 1828.2197 1701.6327 100.9310 -212836.6554 18759.8462 0.0000 0.0000 34649.4970 -155150.3236 300.4984 -189799.8206 -155055.3886 299.8443 371.1657 400.2064 559678.6795 0.7508 0.8012 PRESSURE: 3343000 -64.1747 -45.2768 -61.5564 -45.2769 -176.48 69.8086 -61.5571 69.8065 -231.922 GPRESSURE: 3343000 15.4565 -30.6435 -46.083 -98.5223 -134.269 95.5301 -74.0407 74.6752 -254.011 PRESSAVG: 3343000 1.97434 -22.0683 7.50056 -22.0684 -8.6169 -0.146622 7.50058 -0.146627 19.2001 GPRESSAVG: 3343000 2.07498 -21.6773 7.52993 -22.2032 -8.69261 0.172334 7.44698 -0.319507 19.2658 TIMING: 3343000 CPU: 8716.97, 0.00256094/step Wall: 8716.97, 0.00256094/step, 4.7356 hours remaining, 210.605469 MB of memory in use. ENERGY: 3343000 595.6680 1847.0385 1718.1848 106.0274 -212041.8620 18077.2914 0.0000 0.0000 34639.7414 -155057.9105 300.4138 -189697.6519 -154960.7700 300.2257 -157.5254 -124.2746 562325.6038 4.1859 4.2160 PRESSURE: 3344000 234.677 5.3158 6.82671 5.31626 -109.455 135.983 6.82743 135.982 131.775 GPRESSURE: 3344000 248.854 -68.9894 -3.3141 8.13302 -54.8445 73.2611 36.8862 165.903 159.494 PRESSAVG: 3344000 9.3404 -30.9087 -7.69917 -30.9087 -24.6859 24.1526 -7.69918 24.1526 31.571 GPRESSAVG: 3344000 9.2526 -30.8688 -7.42318 -31.3117 -24.4574 23.5842 -7.75861 24.3283 31.4948 TIMING: 3344000 CPU: 8719.54, 0.00256933/step Wall: 8719.54, 0.00256933/step, 4.75041 hours remaining, 210.605469 MB of memory in use. ENERGY: 3344000 601.7798 1789.8246 1737.0286 109.3891 -212466.2536 18449.5494 0.0000 0.0000 34542.0831 -155236.5991 299.5669 -189778.6822 -155149.9242 300.1172 85.6657 117.8343 562297.1242 5.4085 5.4300 LDB: ============= START OF LOAD BALANCING ============== 8723.57 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8723.57 LDB: =============== DONE WITH MIGRATION ================ 8723.58 LDB: ============= START OF LOAD BALANCING ============== 8723.83 LDB: Largest compute 5795 load 0.025726 is 21.6% of average load 0.118944 LDB: Average compute 0.001347 is 1.1% of average load 0.118944 LDB: TIME 8723.84 LOAD: AVG 0.118944 MAX 0.167924 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.66 MB LDB: TIME 8723.84 LOAD: AVG 0.118944 MAX 0.167924 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.66 MB LDB: TIME 8723.84 LOAD: AVG 0.118944 MAX 0.167924 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8723.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8723.84 PRESSURE: 3345000 7.52442 189.352 -88.9366 189.351 -109.722 137.312 -88.9359 137.312 -126.911 GPRESSURE: 3345000 36.3305 127.879 -123.958 207.128 -87.945 199.209 -82.6029 70.7767 -79.7471 PRESSAVG: 3345000 9.01652 -15.2673 -1.02177 -15.2673 -32.4327 -10.8451 -1.02178 -10.8451 -2.62956 GPRESSAVG: 3345000 9.32433 -15.2596 -0.773776 -14.868 -32.7117 -10.6251 -1.3352 -10.6317 -2.45737 TIMING: 3345000 CPU: 8722.12, 0.00258384/step Wall: 8722.12, 0.00258384/step, 4.77651 hours remaining, 212.796875 MB of memory in use. ENERGY: 3345000 631.4821 1799.8095 1748.1391 97.6601 -212043.9963 18211.2796 0.0000 0.0000 34747.6086 -154808.0173 301.3493 -189555.6259 -154716.3736 299.8911 -76.3695 -43.7872 562548.0246 -8.6819 -8.6149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3345000 WRITING COORDINATES TO DCD FILE MD.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 -140.09 35.175 -9.11468 35.174 81.1905 -144.311 -9.11573 -144.31 -32.7187 GPRESSURE: 3346000 -76.6706 14.4255 -45.5868 78.1125 84.7928 -146.499 -15.6856 -222.715 1.40312 PRESSAVG: 3346000 -8.05091 2.21373 9.31054 2.21376 0.206388 12.7627 9.31052 12.7626 11.3483 GPRESSAVG: 3346000 -8.00562 2.31603 8.88257 2.25772 0.280077 12.6834 9.64847 12.3981 11.0807 TIMING: 3346000 CPU: 8724.73, 0.00260414/step Wall: 8724.73, 0.00260414/step, 4.81333 hours remaining, 212.796875 MB of memory in use. ENERGY: 3346000 646.9051 1809.6324 1751.3035 82.1790 -212327.2118 18305.5978 0.0000 0.0000 34412.1249 -155319.4691 298.4398 -189731.5939 -155228.3750 300.2464 -30.5395 3.1751 561223.9862 1.1679 1.1184 PRESSURE: 3347000 -197.749 -18.7518 2.27867 -18.7506 -75.394 -211.939 2.2793 -211.939 -149.05 GPRESSURE: 3347000 -179.418 119.64 -10.7298 -64.761 2.53698 -250.488 -16.8738 -117.143 -147.425 PRESSAVG: 3347000 4.18959 24.2793 5.13656 24.2793 40.7711 -26.9621 5.13655 -26.9621 -58.9694 GPRESSAVG: 3347000 4.1763 24.1322 5.02131 24.5726 40.7995 -26.8724 4.99872 -26.4315 -58.9511 TIMING: 3347000 CPU: 8727.29, 0.00256312/step Wall: 8727.29, 0.00256312/step, 4.73679 hours remaining, 212.796875 MB of memory in use. ENERGY: 3347000 587.4443 1800.4509 1715.4610 101.0363 -212127.6288 18046.0180 0.0000 0.0000 34367.3011 -155509.9171 298.0511 -189877.2182 -155414.8258 299.2584 -140.7311 -108.1018 561983.0065 -4.6696 -4.6585 PRESSURE: 3348000 -96.5431 98.5925 134.355 98.5935 -79.6516 -42.584 134.355 -42.5854 38.0008 GPRESSURE: 3348000 -90.8734 49.3135 179.379 110.749 -10.1949 -57.0401 46.2204 -62.8349 63.4131 PRESSAVG: 3348000 -29.9006 -3.17965 31.4166 -3.1797 17.192 -5.37303 31.4166 -5.37303 3.43677 GPRESSAVG: 3348000 -30.3453 -2.77292 31.9219 -3.52023 17.3013 -5.03845 31.4381 -5.9534 3.57952 TIMING: 3348000 CPU: 8729.86, 0.00256862/step Wall: 8729.86, 0.00256862/step, 4.74623 hours remaining, 212.796875 MB of memory in use. ENERGY: 3348000 606.0050 1708.5638 1735.0800 100.9235 -212300.8622 18193.8028 0.0000 0.0000 34300.4591 -155656.0279 297.4714 -189956.4871 -155562.4912 298.7829 -46.0646 -12.5517 560495.6194 -3.0906 -3.1548 LDB: ============= START OF LOAD BALANCING ============== 8733.9 LDB: ============== END OF LOAD BALANCING =============== 8733.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8733.9 LDB: ============= START OF LOAD BALANCING ============== 8734.15 LDB: Largest compute 5795 load 0.024214 is 20.3% of average load 0.118999 LDB: Average compute 0.001348 is 1.1% of average load 0.118999 LDB: TIME 8734.16 LOAD: AVG 0.118999 MAX 0.168526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.855 MB LDB: TIME 8734.16 LOAD: AVG 0.118999 MAX 0.168526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: TIME 8734.16 LOAD: AVG 0.118999 MAX 0.168526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: ============== END OF LOAD BALANCING =============== 8734.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8734.17 PRESSURE: 3349000 32.5579 34.2498 90.4562 34.2491 176.561 -251.225 90.4555 -251.224 -71.5034 GPRESSURE: 3349000 79.8185 91.078 107.121 31.5029 194.644 -193.585 27.8748 -207.085 -30.2709 PRESSAVG: 3349000 -11.7698 16.9938 5.81651 16.9938 21.9848 -24.3088 5.81651 -24.3088 4.51079 GPRESSAVG: 3349000 -11.2465 16.2602 5.22389 17.0682 21.8107 -24.5734 5.60832 -23.821 4.17085 TIMING: 3349000 CPU: 8732.44, 0.00258699/step Wall: 8732.44, 0.00258699/step, 4.77947 hours remaining, 211.058594 MB of memory in use. ENERGY: 3349000 568.7899 1715.1282 1720.7268 109.1794 -212748.0884 18309.5096 0.0000 0.0000 34695.1378 -155629.6168 300.8942 -190324.7546 -155532.3495 298.1004 45.8720 81.3973 559794.7174 4.9086 4.9117 PRESSURE: 3350000 44.1413 -16.7529 -114.399 -16.7527 107.11 -72.8997 -114.398 -72.8986 -120.714 GPRESSURE: 3350000 109.206 -58.4639 -59.8005 -85.568 81.9819 -125.248 -113.939 -22.3386 -39.2822 PRESSAVG: 3350000 1.40993 11.7342 -22.3413 11.7342 -27.4086 3.25821 -22.3413 3.25817 23.9205 GPRESSAVG: 3350000 1.27131 11.8151 -22.2367 11.1425 -27.4253 2.92105 -22.0178 3.39544 24.0505 TIMING: 3350000 CPU: 8735.02, 0.00257257/step Wall: 8735.02, 0.00257257/step, 4.75212 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: 3350000 627.9252 1750.1711 1740.7227 90.3606 -212328.9957 18407.0203 0.0000 0.0000 34236.4844 -155476.3114 296.9165 -189712.7958 -155389.0123 298.7823 10.1793 50.6351 562520.5551 -0.6927 -0.7012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3350000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3350000 WRITING COORDINATES TO RESTART FILE AT STEP 3350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3351000 -9.85294 8.91281 -97.7231 8.91329 -176.16 -137.7 -97.7226 -137.7 -37.2537 GPRESSURE: 3351000 -6.36008 -97.8639 -143.494 -1.48027 -124.087 -53.3827 -38.3985 -181.95 22.59 PRESSAVG: 3351000 14.0323 -4.44573 -11.7175 -4.44574 -14.3737 -8.23052 -11.7176 -8.23049 -9.80061 GPRESSAVG: 3351000 14.1739 -4.19971 -11.7099 -4.42439 -14.4455 -7.78995 -11.8557 -8.42109 -9.69929 TIMING: 3351000 CPU: 8737.88, 0.00286687/step Wall: 8737.88, 0.00286687/step, 5.29495 hours remaining, 211.390625 MB of memory in use. ENERGY: 3351000 614.8664 1748.8642 1755.9108 105.1794 -212208.1617 18200.5510 0.0000 0.0000 34619.6070 -155163.1829 300.2392 -189782.7900 -155073.6711 299.0711 -74.4223 -35.9523 561931.2103 -3.3807 -3.3236 PRESSURE: 3352000 -28.6549 -94.7729 -179.813 -94.7733 -104.365 91.7006 -179.814 91.7009 -50.4682 GPRESSURE: 3352000 -5.8131 -130.176 -50.171 -90.3182 -43.1626 57.9434 -261.909 148.466 -31.223 PRESSAVG: 3352000 11.2611 -22.249 -5.1949 -22.249 -32.1106 12.552 -5.1949 12.552 23.5204 GPRESSAVG: 3352000 11.0584 -23.0208 -5.37175 -21.9769 -31.8257 12.639 -5.17694 12.4737 23.4942 TIMING: 3352000 CPU: 8740.45, 0.00256464/step Wall: 8740.45, 0.00256464/step, 4.73603 hours remaining, 211.390625 MB of memory in use. ENERGY: 3352000 611.2109 1754.5990 1739.6708 101.7268 -211966.0073 18100.8593 0.0000 0.0000 34279.9362 -155378.0043 297.2934 -189657.9405 -155287.3497 299.7869 -61.1625 -26.7329 562188.2286 0.8903 0.9090 LDB: ============= START OF LOAD BALANCING ============== 8744.48 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8744.48 LDB: =============== DONE WITH MIGRATION ================ 8744.49 LDB: ============= START OF LOAD BALANCING ============== 8744.74 LDB: Largest compute 5795 load 0.024681 is 20.7% of average load 0.118969 LDB: Average compute 0.001348 is 1.1% of average load 0.118969 LDB: TIME 8744.75 LOAD: AVG 0.118969 MAX 0.166554 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.059 MB LDB: TIME 8744.75 LOAD: AVG 0.118969 MAX 0.166554 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: TIME 8744.75 LOAD: AVG 0.118969 MAX 0.166554 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8744.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8744.75 PRESSURE: 3353000 -17.1191 -156.662 -8.53921 -156.662 25.8216 186.795 -8.53994 186.794 -107.548 GPRESSURE: 3353000 -20.6828 -61.8818 -51.6092 -139.519 57.5173 151.998 58.6241 158.771 -34.4328 PRESSAVG: 3353000 12.5962 -18.3452 5.58403 -18.3452 -13.369 -19.185 5.58401 -19.185 -4.19157 GPRESSAVG: 3353000 12.8073 -17.8931 5.61619 -18.5949 -13.6236 -19.1714 5.94562 -19.3918 -4.1289 TIMING: 3353000 CPU: 8743.03, 0.00257914/step Wall: 8743.03, 0.00257914/step, 4.7621 hours remaining, 211.066406 MB of memory in use. ENERGY: 3353000 618.1221 1785.6357 1723.7478 86.2414 -212464.4695 18255.5248 0.0000 0.0000 34415.3185 -155579.8791 298.4675 -189995.1976 -155486.6643 298.8337 -32.9483 0.8006 561995.7437 -1.6548 -1.6484 PRESSURE: 3354000 -90.3283 -257.73 7.09542 -257.731 -51.0996 69.1553 7.0954 69.155 157.693 GPRESSURE: 3354000 -67.5407 -213.821 19.0002 -203.653 23.7618 126.13 46.7923 47.5947 151.576 PRESSAVG: 3354000 4.78377 -8.63705 -10.9629 -8.63703 16.5321 19.0436 -10.9629 19.0436 -2.87695 GPRESSAVG: 3354000 4.68035 -8.94778 -10.9319 -7.97117 16.5223 18.7921 -11.5 19.0422 -2.94843 TIMING: 3354000 CPU: 8745.59, 0.00256566/step Wall: 8745.59, 0.00256566/step, 4.7365 hours remaining, 211.136719 MB of memory in use. ENERGY: 3354000 593.8030 1779.5498 1737.2415 106.5048 -212935.6665 18319.0773 0.0000 0.0000 34701.2616 -155698.2286 300.9473 -190399.4901 -155607.1172 298.1352 5.4216 35.9325 560865.3653 6.1463 6.0847 WRITING COORDINATES TO DCD FILE MD.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: 3355000 -182.311 -48.583 -47.1132 -48.5835 -191.848 33.2666 -47.1137 33.2676 -123.454 GPRESSURE: 3355000 -210.695 -108.244 -43.6827 39.7674 -141.508 33.2575 -18.6775 82.471 -41.4639 PRESSAVG: 3355000 -2.60585 -13.1553 -10.3526 -13.1552 13.1868 1.24015 -10.3526 1.24017 4.71748 GPRESSAVG: 3355000 -3.07408 -12.9367 -10.2586 -13.5057 13.0536 1.36224 -10.3749 1.44825 5.27545 TIMING: 3355000 CPU: 8748.3, 0.00270318/step Wall: 8748.3, 0.00270318/step, 4.98963 hours remaining, 211.136719 MB of memory in use. ENERGY: 3355000 581.5341 1787.9560 1723.9346 95.2374 -212318.8555 18179.4178 0.0000 0.0000 34307.7046 -155643.0711 297.5342 -189950.7757 -155553.7126 298.3923 -165.8706 -131.2222 562663.4671 5.0995 5.0850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3355000 PRESSURE: 3356000 277.181 -82.3493 -55.6655 -82.3483 169.416 -238.456 -55.6645 -238.456 159.114 GPRESSURE: 3356000 358.83 13.976 -162.54 -92.4218 198.585 -237.337 -41.9917 -180.108 150.694 PRESSAVG: 3356000 18.0229 3.43311 -20.6759 3.43311 -21.8146 -16.91 -20.6759 -16.91 -0.520247 GPRESSAVG: 3356000 18.2716 3.8606 -21.2377 3.04037 -21.7809 -16.9654 -20.7594 -17.1594 -0.713285 TIMING: 3356000 CPU: 8750.86, 0.00256181/step Wall: 8750.86, 0.00256181/step, 4.72797 hours remaining, 211.136719 MB of memory in use. ENERGY: 3356000 562.7943 1764.6708 1744.3459 96.9075 -213072.7564 18674.8137 0.0000 0.0000 34486.2958 -155742.9284 299.0830 -190229.2242 -155643.9033 298.1005 201.9036 236.0365 560252.0681 -1.4373 -1.4075 LDB: ============= START OF LOAD BALANCING ============== 8754.89 LDB: ============== END OF LOAD BALANCING =============== 8754.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8754.89 LDB: ============= START OF LOAD BALANCING ============== 8755.15 LDB: Largest compute 5795 load 0.023295 is 19.6% of average load 0.119007 LDB: Average compute 0.001343 is 1.1% of average load 0.119007 LDB: TIME 8755.15 LOAD: AVG 0.119007 MAX 0.166905 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.379 MB LDB: TIME 8755.15 LOAD: AVG 0.119007 MAX 0.166905 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.379 MB LDB: TIME 8755.15 LOAD: AVG 0.119007 MAX 0.166905 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8755.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8755.16 PRESSURE: 3357000 24.9882 -51.9859 -38.8234 -51.9846 -23.4373 -113.535 -38.823 -113.536 -208.083 GPRESSURE: 3357000 2.06742 59.1716 -144.135 -16.4543 47.2275 -109.242 28.2584 -80.3469 -156.282 PRESSAVG: 3357000 -15.8166 13.5483 -28.0715 13.5482 16.6334 -35.0971 -28.0715 -35.0971 -8.02866 GPRESSAVG: 3357000 -15.9037 13.204 -28.0135 13.5523 16.6399 -34.6809 -27.9616 -34.986 -8.12062 TIMING: 3357000 CPU: 8753.43, 0.00257125/step Wall: 8753.43, 0.00257125/step, 4.74467 hours remaining, 211.566406 MB of memory in use. ENERGY: 3357000 594.2297 1810.7864 1736.6418 96.6129 -212356.0933 18203.3822 0.0000 0.0000 34239.0085 -155675.4317 296.9384 -189914.4402 -155575.8048 298.0478 -68.8441 -35.6625 562385.4801 -2.4040 -2.4615 PRESSURE: 3358000 12.6506 71.3544 -143.371 71.3535 -45.688 -3.99805 -143.37 -3.99743 -328.52 GPRESSURE: 3358000 55.5999 81.0425 -62.5656 33.6866 -40.4396 -17.1592 -68.6433 0.441211 -286.319 PRESSAVG: 3358000 6.43163 18.8432 -18.5218 18.8432 -1.30423 -7.0324 -18.5218 -7.03237 -19.9846 GPRESSAVG: 3358000 6.61578 18.8185 -18.7525 18.5472 -1.38109 -7.38963 -18.3213 -7.23256 -20.1373 TIMING: 3358000 CPU: 8755.99, 0.00256535/step Wall: 8755.99, 0.00256535/step, 4.73308 hours remaining, 211.769531 MB of memory in use. ENERGY: 3358000 605.5999 1708.9448 1727.2819 103.9714 -212205.1830 18076.1887 0.0000 0.0000 34519.0525 -155464.1438 299.3671 -189983.1963 -155372.5695 298.1175 -120.5191 -90.3863 561786.6907 -4.9524 -4.9675 PRESSURE: 3359000 65.4001 -150.929 60.8703 -150.93 43.4966 -3.10481 60.87 -3.10407 87.8357 GPRESSURE: 3359000 93.8665 -133.481 113.335 -124.1 77.8152 -74.6783 105.366 -63.9455 123.304 PRESSAVG: 3359000 -0.398082 12.3911 -17.6156 12.391 25.1492 -3.97658 -17.6156 -3.97656 -18.9216 GPRESSAVG: 3359000 -0.800543 12.5547 -17.0033 12.9458 25.3323 -3.51645 -17.6228 -4.46854 -18.7945 TIMING: 3359000 CPU: 8758.56, 0.00256824/step Wall: 8758.56, 0.00256824/step, 4.73769 hours remaining, 211.769531 MB of memory in use. ENERGY: 3359000 605.3478 1779.1350 1729.3360 94.6862 -211953.1428 18277.1892 0.0000 0.0000 34331.7456 -155135.7031 297.7427 -189467.4487 -155047.4643 299.7563 65.5775 98.3287 562320.9801 1.9432 1.9124 WRITING VELOCITIES TO RESTART FILE AT STEP 3360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3360000 -2.05709 90.774 -86.4182 90.7728 29.9271 -51.6039 -86.4184 -51.6035 -49.5417 GPRESSURE: 3360000 -11.4736 9.42949 -7.74199 161.827 91.4992 -38.5652 -64.7405 -82.0564 3.06472 PRESSAVG: 3360000 -10.4648 12.0413 0.754473 12.0413 -2.26486 -13.2071 0.754472 -13.2071 12.884 GPRESSAVG: 3360000 -10.6014 12.1439 0.53919 11.7896 -2.2156 -13.2508 0.599502 -12.5447 13.0109 TIMING: 3360000 CPU: 8761.36, 0.00280099/step Wall: 8761.36, 0.00280099/step, 5.16626 hours remaining, 211.769531 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 611.1054 1776.5436 1741.9548 103.2841 -212184.8533 18161.8968 0.0000 0.0000 34566.7761 -155223.2925 299.7810 -189790.0686 -155126.0915 299.5788 -7.2239 27.6968 562552.2946 0.0515 0.0646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3360000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3360000 WRITING COORDINATES TO RESTART FILE AT STEP 3360000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 8765.51 LDB: ============== END OF LOAD BALANCING =============== 8765.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8765.51 LDB: ============= START OF LOAD BALANCING ============== 8765.77 LDB: Largest compute 5795 load 0.023496 is 19.7% of average load 0.119016 LDB: Average compute 0.001347 is 1.1% of average load 0.119016 LDB: TIME 8765.77 LOAD: AVG 0.119016 MAX 0.166166 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 8765.77 LOAD: AVG 0.119016 MAX 0.166166 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: TIME 8765.77 LOAD: AVG 0.119016 MAX 0.166166 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8765.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8765.78 PRESSURE: 3361000 133.764 106.298 118.97 106.299 79.8573 -39.7879 118.969 -39.7888 -30.5496 GPRESSURE: 3361000 149.774 47.6959 123.693 122.575 162.483 -71.5315 85.397 58.6323 -37.4461 PRESSAVG: 3361000 7.23141 1.87012 10.7627 1.87012 1.05725 5.6545 10.7627 5.65459 -25.8504 GPRESSAVG: 3361000 7.19222 1.94048 11.0142 1.94904 0.812938 5.22826 10.874 5.76699 -25.7222 TIMING: 3361000 CPU: 8764.05, 0.00268521/step Wall: 8764.05, 0.00268521/step, 4.95198 hours remaining, 210.546875 MB of memory in use. ENERGY: 3361000 606.3215 1791.1795 1737.3607 105.7625 -212062.1879 18278.2503 0.0000 0.0000 34284.0165 -155259.2967 297.3288 -189543.3132 -155165.7928 299.4296 61.0241 91.6037 563140.4241 -5.8539 -5.9057 PRESSURE: 3362000 154.443 144.464 63.7758 144.464 39.0692 -68.2838 63.7755 -68.2837 -38.9988 GPRESSURE: 3362000 168.633 112.722 25.0793 88.8351 79.0049 4.81912 36.687 -67.4709 -2.04451 PRESSAVG: 3362000 18.4329 -11.2705 43.1213 -11.2705 -42.3311 -6.63396 43.1213 -6.63394 7.75373 GPRESSAVG: 3362000 18.7002 -11.5741 43.2497 -11.1274 -42.4267 -6.13673 42.6617 -6.44248 7.5564 TIMING: 3362000 CPU: 8766.62, 0.00256732/step Wall: 8766.62, 0.00256732/step, 4.73385 hours remaining, 210.546875 MB of memory in use. ENERGY: 3362000 599.6034 1760.5072 1732.0253 102.7137 -212436.4510 18296.0108 0.0000 0.0000 34510.8131 -155434.7777 299.2957 -189945.5907 -155342.1655 299.1254 51.5045 81.8646 560389.1509 -5.3815 -5.3900 PRESSURE: 3363000 -311.859 -95.8774 -56.6844 -95.8775 -112.114 -126.588 -56.6844 -126.587 -140.666 GPRESSURE: 3363000 -228.513 -70.4276 -74.2139 -80.2169 -164.456 -119.182 49.6613 -143.859 -84.4548 PRESSAVG: 3363000 17.6774 43.5559 16.8739 43.5558 -14.599 -13.2866 16.8739 -13.2866 -6.2205 GPRESSAVG: 3363000 17.6831 43.2689 16.7801 44.0716 -14.4993 -13.3249 17.6992 -13.7462 -6.1922 TIMING: 3363000 CPU: 8769.18, 0.00255906/step Wall: 8769.18, 0.00255906/step, 4.71792 hours remaining, 210.546875 MB of memory in use. ENERGY: 3363000 618.5443 1723.5793 1746.9033 99.5468 -212043.8521 17956.0462 0.0000 0.0000 34370.8621 -155528.3701 298.0819 -189899.2321 -155432.1309 299.0163 -188.2133 -159.1413 561228.8148 -1.0474 -1.0028 PRESSURE: 3364000 86.7303 -56.4229 87.1347 -56.4232 -133.076 -18.3217 87.1355 -18.3229 50.0034 GPRESSURE: 3364000 121.399 -93.6192 33.0206 13.6127 -126.348 -46.5007 140.919 -69.9949 106.168 PRESSAVG: 3364000 -48.7043 -24.5717 32.2325 -24.5717 61.7377 -10.5468 32.2325 -10.5468 -17.7897 GPRESSAVG: 3364000 -48.6876 -23.9169 32.4611 -25.3391 61.7789 -10.6854 31.7221 -10.4416 -17.9898 TIMING: 3364000 CPU: 8771.73, 0.00255205/step Wall: 8771.73, 0.00255205/step, 4.70428 hours remaining, 210.546875 MB of memory in use. ENERGY: 3364000 585.2602 1703.0004 1735.6567 95.8013 -212212.7885 18041.7817 0.0000 0.0000 34805.4942 -155245.7941 301.8513 -190051.2883 -155142.2175 299.4167 1.2194 33.7398 559767.0311 -1.5854 -1.6328 LDB: ============= START OF LOAD BALANCING ============== 8775.76 LDB: ============== END OF LOAD BALANCING =============== 8775.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8775.76 LDB: ============= START OF LOAD BALANCING ============== 8776.02 LDB: Largest compute 5795 load 0.024296 is 20.4% of average load 0.118997 LDB: Average compute 0.001346 is 1.1% of average load 0.118997 LDB: TIME 8776.02 LOAD: AVG 0.118997 MAX 0.165251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 8776.02 LOAD: AVG 0.118997 MAX 0.165251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 8776.02 LOAD: AVG 0.118997 MAX 0.165251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8776.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8776.03 PRESSURE: 3365000 -100.29 -22.0189 -45.9758 -22.0185 250.993 -60.6687 -45.9758 -60.6693 -8.53646 GPRESSURE: 3365000 -5.62115 -25.6634 -9.76853 -150.827 245.895 -37.2575 -104.244 -26.9697 -2.78385 PRESSAVG: 3365000 -27.1051 -14.6356 -5.60163 -14.6356 -2.47216 31.5552 -5.60166 31.5551 51.8098 GPRESSAVG: 3365000 -27.205 -15.2986 -5.79211 -14.1905 -2.32935 32.0317 -5.8294 31.2181 51.7907 TIMING: 3365000 CPU: 8774.3, 0.00257625/step Wall: 8774.3, 0.00257625/step, 4.74818 hours remaining, 210.343750 MB of memory in use. ENERGY: 3365000 588.8875 1787.7639 1761.7735 93.1022 -212388.1209 18306.4385 0.0000 0.0000 34668.1390 -155182.0163 300.6601 -189850.1553 -155078.1597 299.4254 47.3888 79.1633 563084.2281 7.4109 7.4188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3365000 WRITING COORDINATES TO DCD FILE MD.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 -348.234 -162.861 -177.991 -162.86 184.025 -52.8962 -177.991 -52.8953 7.94885 GPRESSURE: 3366000 -303.581 -111.927 -139.05 -228.745 176.316 24.308 -252.43 -72.14 70.1478 PRESSAVG: 3366000 -11.2403 -5.49004 -29.7754 -5.49011 18.3564 -4.55319 -29.7753 -4.55319 2.24893 GPRESSAVG: 3366000 -11.3551 -5.11963 -29.7013 -5.59235 18.0198 -4.9369 -29.3673 -4.164 2.55027 TIMING: 3366000 CPU: 8777.29, 0.00298387/step Wall: 8777.29, 0.00298387/step, 5.49862 hours remaining, 210.343750 MB of memory in use. ENERGY: 3366000 599.9726 1833.4873 1756.3481 95.4171 -212165.8947 18126.4307 0.0000 0.0000 34503.6862 -155250.5527 299.2339 -189754.2389 -155158.7792 298.8961 -52.0869 -19.0390 562110.1431 3.1217 3.0717 PRESSURE: 3367000 -67.4135 1.72905 -106.577 1.73009 -65.6331 -175.276 -106.577 -175.278 63.3859 GPRESSURE: 3367000 7.48036 3.9292 -66.9766 56.4976 -60.4299 -264.024 -117.639 -108.263 70.0657 PRESSAVG: 3367000 -14.9764 -0.303288 -8.82992 -0.303265 6.36371 -6.64841 -8.82989 -6.64844 4.91059 GPRESSAVG: 3367000 -14.8414 0.424916 -9.04005 -0.971187 6.14172 -6.59409 -8.95942 -6.90071 4.79935 TIMING: 3367000 CPU: 8779.84, 0.00255054/step Wall: 8779.84, 0.00255054/step, 4.69936 hours remaining, 210.343750 MB of memory in use. ENERGY: 3367000 616.8069 1814.0578 1730.6848 97.8882 -212520.6226 18417.0189 0.0000 0.0000 34244.6765 -155599.4894 296.9876 -189844.1659 -155511.6355 299.1224 -23.2203 5.7054 561988.3586 -1.2340 -1.3001 PRESSURE: 3368000 -83.2036 -128.317 118.575 -128.316 -379.096 161.98 118.575 161.982 -53.2731 GPRESSURE: 3368000 -80.8005 -71.3477 129.653 -174.033 -355.541 85.5028 84.1551 138.279 26.5838 PRESSAVG: 3368000 30.2737 -23.2928 -0.392286 -23.2928 -49.1797 -33.907 -0.392306 -33.907 14.618 GPRESSAVG: 3368000 30.5055 -23.5335 -0.326803 -23.0412 -48.8516 -33.8912 -0.577961 -34.1973 14.3819 TIMING: 3368000 CPU: 8782.4, 0.00256081/step Wall: 8782.4, 0.00256081/step, 4.71758 hours remaining, 210.343750 MB of memory in use. ENERGY: 3368000 580.5192 1824.0498 1716.0948 102.6398 -211913.3839 17996.3027 0.0000 0.0000 34464.0077 -155229.7700 298.8897 -189693.7776 -155136.8364 299.4562 -171.8574 -136.5860 563356.7623 -1.4293 -1.3214 LDB: ============= START OF LOAD BALANCING ============== 8786.43 LDB: ============== END OF LOAD BALANCING =============== 8786.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8786.44 LDB: ============= START OF LOAD BALANCING ============== 8786.69 LDB: Largest compute 5795 load 0.024093 is 20.2% of average load 0.118990 LDB: Average compute 0.001345 is 1.1% of average load 0.118990 LDB: TIME 8786.7 LOAD: AVG 0.11899 MAX 0.167638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.629 MB LDB: TIME 8786.7 LOAD: AVG 0.11899 MAX 0.167638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: TIME 8786.7 LOAD: AVG 0.11899 MAX 0.167638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: ============== END OF LOAD BALANCING =============== 8786.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8786.7 PRESSURE: 3369000 96.7964 -15.7146 18.1423 -15.7156 -12.3926 79.0491 18.1424 79.0477 48.9956 GPRESSURE: 3369000 108.299 -31.2131 26.255 -87.368 33.592 27.5289 75.2608 126.138 108.185 PRESSAVG: 3369000 20.0847 -28.1823 -5.81775 -28.1822 -30.3089 -29.2526 -5.81774 -29.2525 26.4684 GPRESSAVG: 3369000 20.009 -28.1939 -5.69542 -28.2602 -30.2013 -29.3376 -5.67573 -28.9363 26.4114 TIMING: 3369000 CPU: 8784.98, 0.00258065/step Wall: 8784.98, 0.00258065/step, 4.75341 hours remaining, 212.859375 MB of memory in use. ENERGY: 3369000 557.4920 1821.7465 1728.3446 87.9687 -212185.3844 18101.4824 0.0000 0.0000 34514.3607 -155373.9894 299.3264 -189888.3501 -155279.3347 299.4336 44.4665 83.3586 560026.1902 5.4147 5.4064 PRESSURE: 3370000 96.4553 25.3397 -144.414 25.3398 143.579 -119.686 -144.414 -119.687 63.7882 GPRESSURE: 3370000 226.222 62.941 -72.0784 36.1119 89.4807 -88.6447 -132.048 -188.672 83.3011 PRESSAVG: 3370000 -19.841 26.0362 10.718 26.0361 -5.78212 -10.1318 10.7181 -10.1319 28.9433 GPRESSAVG: 3370000 -19.7022 25.9361 10.6406 25.8733 -6.15116 -10.0806 10.602 -10.2978 28.9414 TIMING: 3370000 CPU: 8787.54, 0.00256054/step Wall: 8787.54, 0.00256053/step, 4.71565 hours remaining, 213.062500 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: 3370000 584.7994 1785.9622 1707.9095 94.5423 -212169.4362 18148.7585 0.0000 0.0000 34302.5199 -155544.9444 297.4892 -189847.4643 -155450.8409 298.9694 101.2741 133.0012 559689.1111 1.1068 1.0293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3370000 WRITING COORDINATES TO DCD FILE MD.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 -125.793 -134.661 65.6596 -134.659 109.842 -98.7732 65.6591 -98.7714 39.5729 GPRESSURE: 3371000 -66.5545 -122.635 62.3641 -96.9 99.8449 -56.5681 63.5515 -80.288 86.6393 PRESSAVG: 3371000 -4.3376 -12.6951 7.63431 -12.6951 -8.52972 8.4475 7.63428 8.44751 17.5416 GPRESSAVG: 3371000 -4.51239 -12.9417 7.57053 -12.1533 -8.56089 8.27387 7.87378 8.41349 17.6697 TIMING: 3371000 CPU: 8790.34, 0.00280355/step Wall: 8790.34, 0.00280355/step, 5.16243 hours remaining, 213.187500 MB of memory in use. ENERGY: 3371000 620.5465 1795.4022 1718.2566 109.4139 -212728.9256 18496.4928 0.0000 0.0000 34670.3515 -155318.4621 300.6793 -189988.8136 -155227.8845 299.3119 7.8740 39.9766 562389.5096 1.5581 1.5321 PRESSURE: 3372000 92.3244 192.705 163.485 192.704 -337.074 1.33654 163.485 1.33673 -392.537 GPRESSURE: 3372000 87.799 216.518 156.002 115.9 -357.004 91.4327 188.615 -60.4632 -267.881 PRESSAVG: 3372000 9.27488 15.4576 43.593 15.4575 30.1756 9.33069 43.593 9.33071 -53.6353 GPRESSAVG: 3372000 9.49114 15.9255 43.1735 15.115 30.2633 9.13864 43.8976 9.25351 -53.9518 TIMING: 3372000 CPU: 8792.91, 0.00256524/step Wall: 8792.91, 0.00256524/step, 4.7229 hours remaining, 213.187500 MB of memory in use. ENERGY: 3372000 625.8396 1764.1412 1726.9445 98.8868 -212044.8632 18004.3182 0.0000 0.0000 34384.5731 -155440.1598 298.2008 -189824.7328 -155349.8938 299.1701 -212.4289 -179.0285 563879.2548 -4.7283 -4.7324 LDB: ============= START OF LOAD BALANCING ============== 8796.95 LDB: ============== END OF LOAD BALANCING =============== 8796.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8796.95 LDB: ============= START OF LOAD BALANCING ============== 8797.2 LDB: Largest compute 5795 load 0.023852 is 20.0% of average load 0.119044 LDB: Average compute 0.001346 is 1.1% of average load 0.119044 LDB: TIME 8797.21 LOAD: AVG 0.119044 MAX 0.168589 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.539 MB LDB: TIME 8797.21 LOAD: AVG 0.119044 MAX 0.168589 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.609 MB LDB: TIME 8797.21 LOAD: AVG 0.119044 MAX 0.168589 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.609 MB LDB: ============== END OF LOAD BALANCING =============== 8797.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8797.21 PRESSURE: 3373000 -30.2753 -66.3471 97.3136 -66.3467 -56.8946 -61.9507 97.3139 -61.9513 -124.162 GPRESSURE: 3373000 7.55924 -84.0432 75.7749 -41.8034 -4.76236 -130.362 87.8101 -16.541 -98.7367 PRESSAVG: 3373000 -5.71698 -7.09981 17.3782 -7.09978 -6.32272 11.6602 17.3782 11.6602 16.6397 GPRESSAVG: 3373000 -5.73275 -7.46436 17.7343 -6.79411 -6.24598 11.9488 16.9308 11.3654 16.4024 TIMING: 3373000 CPU: 8795.49, 0.00257773/step Wall: 8795.49, 0.00257773/step, 4.74516 hours remaining, 211.003906 MB of memory in use. ENERGY: 3373000 599.1413 1763.2570 1712.9773 111.3412 -212708.8631 18285.2727 0.0000 0.0000 34445.2434 -155791.6301 298.7270 -190236.8735 -155692.5024 298.8214 -70.4440 -31.9799 560020.5714 1.5333 1.4746 PRESSURE: 3374000 23.9619 -33.7853 40.7992 -33.7854 -89.8617 227.138 40.7991 227.138 49.2796 GPRESSURE: 3374000 66.841 -49.0057 87.7483 -167.039 -83.3732 209.329 1.07721 212.352 92.9299 PRESSAVG: 3374000 -16.1369 -13.9287 28.5601 -13.9287 0.343392 8.51487 28.5601 8.51488 14.8885 GPRESSAVG: 3374000 -16.2286 -13.7408 28.8323 -14.2168 0.387415 8.31394 28.4638 8.66603 15.1906 TIMING: 3374000 CPU: 8798.05, 0.00256211/step Wall: 8798.05, 0.00256211/step, 4.7157 hours remaining, 211.003906 MB of memory in use. ENERGY: 3374000 599.7857 1781.6895 1750.7436 105.9634 -212834.2364 18512.2709 0.0000 0.0000 34437.3907 -155646.3925 298.6589 -190083.7832 -155546.8906 297.8071 -5.5401 25.4659 561241.7345 -0.3017 -0.2168 PRESSURE: 3375000 -389.742 -123.441 147.045 -123.441 -255.694 111.723 147.044 111.723 -122.03 GPRESSURE: 3375000 -332.84 -40.1997 194.084 -95.6096 -215.75 188.328 110.154 70.9927 -122.311 PRESSAVG: 3375000 14.8509 8.93878 -4.07311 8.93877 -15.8863 5.35854 -4.07309 5.35854 6.32948 GPRESSAVG: 3375000 15.0284 8.79749 -4.21991 8.54382 -15.8723 5.30803 -3.84648 5.36878 6.48038 TIMING: 3375000 CPU: 8800.62, 0.00257058/step Wall: 8800.62, 0.00257058/step, 4.73057 hours remaining, 211.003906 MB of memory in use. ENERGY: 3375000 627.0054 1790.0124 1747.4651 102.5246 -212038.2339 17974.2705 0.0000 0.0000 34629.7070 -155167.2488 300.3268 -189796.9559 -155071.2654 298.9782 -255.8221 -223.6335 561847.8574 1.7647 1.8788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3375000 WRITING COORDINATES TO DCD FILE MD.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: 3376000 -118.318 -34.2606 -82.1295 -34.2615 -129.401 113.755 -82.1302 113.756 -114.695 GPRESSURE: 3376000 -50.772 -14.7594 -52.8247 -30.1489 -85.8538 140.027 -138.637 161.891 -119.691 PRESSAVG: 3376000 11.2715 14.5581 1.4042 14.5581 -11.0052 -1.78093 1.40422 -1.78091 5.69976 GPRESSAVG: 3376000 11.3896 14.361 1.43191 14.834 -10.9751 -1.9494 1.58444 -1.71207 5.58888 TIMING: 3376000 CPU: 8803.21, 0.00258966/step Wall: 8803.21, 0.00258966/step, 4.76498 hours remaining, 211.003906 MB of memory in use. ENERGY: 3376000 632.1127 1783.1515 1748.3367 90.1714 -212103.1031 18106.2352 0.0000 0.0000 34760.4827 -154982.6129 301.4609 -189743.0956 -154884.8867 300.5566 -120.8048 -85.4390 562003.4393 1.9887 2.0011 LDB: ============= START OF LOAD BALANCING ============== 8807.24 LDB: ============== END OF LOAD BALANCING =============== 8807.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8807.25 LDB: ============= START OF LOAD BALANCING ============== 8807.5 LDB: Largest compute 5795 load 0.023825 is 20.0% of average load 0.119051 LDB: Average compute 0.001343 is 1.1% of average load 0.119051 LDB: TIME 8807.51 LOAD: AVG 0.119051 MAX 0.166208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 8807.51 LOAD: AVG 0.119051 MAX 0.166208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 8807.51 LOAD: AVG 0.119051 MAX 0.166208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8807.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8807.51 PRESSURE: 3377000 54.0502 51.4684 -139.803 51.4676 59.5842 34.7983 -139.802 34.799 -14.7572 GPRESSURE: 3377000 96.9562 32.4609 -121.483 -13.03 73.1408 -4.14918 -64.077 93.1562 34.8386 PRESSAVG: 3377000 35.6371 -1.28033 -29.0616 -1.28033 -3.34815 18.5977 -29.0616 18.5977 -38.8804 GPRESSAVG: 3377000 35.4419 -1.11005 -28.7699 -1.47058 -3.5317 18.8655 -29.5463 18.5792 -38.784 TIMING: 3377000 CPU: 8805.79, 0.00258061/step Wall: 8805.79, 0.00258061/step, 4.74761 hours remaining, 212.796875 MB of memory in use. ENERGY: 3377000 594.4456 1799.3191 1747.7539 106.6268 -212554.0371 18314.8646 0.0000 0.0000 34554.3269 -155436.7002 299.6730 -189991.0271 -155335.8066 300.1455 32.9591 68.3119 560246.0512 -2.1972 -2.2913 PRESSURE: 3378000 -109.363 28.2875 -39.8439 28.2869 -151.476 75.9217 -39.8434 75.9212 90.9199 GPRESSURE: 3378000 -60.7588 -0.684692 -63.6575 132.909 -121.739 96.951 46.8211 30.4839 113.076 PRESSAVG: 3378000 21.5951 -36.1991 -23.6766 -36.1992 -13.6697 -6.09381 -23.6766 -6.09378 4.04856 GPRESSAVG: 3378000 21.8657 -36.3332 -24.1729 -36.2721 -13.7984 -6.00637 -23.2141 -6.29028 4.03111 TIMING: 3378000 CPU: 8808.35, 0.00256167/step Wall: 8808.35, 0.00256167/step, 4.71204 hours remaining, 212.996094 MB of memory in use. ENERGY: 3378000 592.3446 1791.1213 1751.4927 103.1188 -212210.5517 18003.7486 0.0000 0.0000 34695.7235 -155273.0022 300.8993 -189968.7257 -155183.6526 298.8362 -56.6398 -23.1404 560506.9269 3.9913 4.0328 PRESSURE: 3379000 -89.2872 -231.839 161.08 -231.839 -46.6024 -66.9658 161.08 -66.9671 -64.7192 GPRESSURE: 3379000 -83.8629 -131.332 193.627 -236.528 -36.0797 -71.5974 163.901 -35.784 10.7474 PRESSAVG: 3379000 25.3684 -13.0229 13.1348 -13.0229 12.5854 10.8922 13.1348 10.8923 -28.5195 GPRESSAVG: 3379000 25.1273 -12.7773 12.7825 -12.9852 12.6255 10.4374 13.4881 11.4756 -28.3627 TIMING: 3379000 CPU: 8810.91, 0.002561/step Wall: 8810.91, 0.002561/step, 4.7101 hours remaining, 212.996094 MB of memory in use. ENERGY: 3379000 598.7985 1770.2480 1724.0185 96.9053 -212482.2978 18180.8407 0.0000 0.0000 34549.7427 -155561.7441 299.6333 -190111.4869 -155466.6821 298.6729 -66.8696 -36.3984 562224.2181 3.1448 3.1300 PRESSURE: 3380000 60.3347 109.613 -42.1261 109.614 -130.305 -12.2722 -42.1255 -12.2711 11.636 GPRESSURE: 3380000 108.824 160.012 -17.8731 122.462 -109.074 -4.08907 -61.788 -18.5769 35.9488 PRESSAVG: 3380000 -3.03042 -8.55644 27.0304 -8.55642 -2.55127 -6.003 27.0305 -6.00299 18.1426 GPRESSAVG: 3380000 -3.03707 -8.72666 27.1532 -8.5926 -2.65516 -6.15914 26.785 -6.18017 17.9689 TIMING: 3380000 CPU: 8813.47, 0.00255917/step Wall: 8813.47, 0.00255917/step, 4.70603 hours remaining, 212.996094 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: 3380000 599.3972 1798.2762 1730.8875 109.7282 -212248.3852 18168.6452 0.0000 0.0000 34564.0279 -155277.4230 299.7572 -189841.4509 -155184.5388 298.9239 -19.4449 11.8995 560896.0249 4.1870 4.0922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3380000 WRITING COORDINATES TO DCD FILE MD.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 ============== 8822.11 LDB: ============== END OF LOAD BALANCING =============== 8822.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8822.12 LDB: ============= START OF LOAD BALANCING ============== 8822.37 LDB: Largest compute 5795 load 0.022913 is 19.2% of average load 0.119106 LDB: Average compute 0.001342 is 1.1% of average load 0.119106 LDB: TIME 8822.38 LOAD: AVG 0.119106 MAX 0.169421 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.871 MB LDB: TIME 8822.38 LOAD: AVG 0.119106 MAX 0.169421 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: TIME 8822.38 LOAD: AVG 0.119106 MAX 0.169421 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: ============== END OF LOAD BALANCING =============== 8822.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8822.38 PRESSURE: 3381000 95.6736 10.8165 -32.2238 10.8163 389.39 -70.7362 -32.2236 -70.7363 76.8627 GPRESSURE: 3381000 171.687 10.1424 -63.2225 50.5958 350.33 -101.037 20.4277 -49.7359 129.833 PRESSAVG: 3381000 -5.44944 -13.7328 -10.094 -13.7327 21.6516 -1.1233 -10.094 -1.12325 -17.5235 GPRESSAVG: 3381000 -5.46541 -13.9949 -10.224 -13.8317 21.7339 -0.414971 -9.9617 -1.78628 -17.5708 TIMING: 3381000 CPU: 8820.66, 0.00718389/step Wall: 8820.66, 0.00718389/step, 13.2084 hours remaining, 211.515625 MB of memory in use. ENERGY: 3381000 618.3082 1796.9802 1753.3529 93.6050 -212823.4873 18567.1630 0.0000 0.0000 34410.7602 -155583.3178 298.4280 -189994.0780 -155497.1785 298.8873 187.3086 217.2834 561228.2345 -0.4404 -0.4341 PRESSURE: 3382000 -210.08 -53.8363 -24.3187 -53.8371 70.8491 -21.0952 -24.3192 -21.0956 14.7927 GPRESSURE: 3382000 -204.737 -15.4799 -31.3514 -36.7605 86.2138 -137.207 10.677 23.3102 93.5116 PRESSAVG: 3382000 0.556525 36.5544 4.07056 36.5544 -16.5447 -6.39095 4.07054 -6.391 23.5773 GPRESSAVG: 3382000 0.504638 36.7019 4.10012 36.6709 -16.7163 -6.49487 4.05332 -5.97587 23.8602 TIMING: 3382000 CPU: 8823.22, 0.00256039/step Wall: 8823.22, 0.00256039/step, 4.70684 hours remaining, 211.515625 MB of memory in use. ENERGY: 3382000 613.6600 1774.9539 1725.1328 98.5105 -212689.1615 18249.9027 0.0000 0.0000 34507.8959 -155719.1055 299.2704 -190227.0014 -155628.1035 298.4010 -41.4794 -8.3372 559347.6240 2.5297 2.5495 PRESSURE: 3383000 -190.547 -4.89123 -34.2154 -4.89005 134.89 24.0047 -34.2155 24.0047 -73.5823 GPRESSURE: 3383000 -235.468 8.18073 37.2448 1.27847 196.348 -8.96436 -10.755 -20.6263 7.94558 PRESSAVG: 3383000 8.5704 17.0797 15.1865 17.0797 14.7619 -5.35009 15.1865 -5.35005 -19.9592 GPRESSAVG: 3383000 8.44908 17.0209 14.9515 17.3358 15.0527 -5.64096 15.2339 -4.79727 -20.0555 TIMING: 3383000 CPU: 8825.78, 0.00256363/step Wall: 8825.78, 0.00256363/step, 4.7121 hours remaining, 211.515625 MB of memory in use. ENERGY: 3383000 600.4805 1817.9842 1726.4406 98.5349 -212292.3572 18157.2544 0.0000 0.0000 34484.5138 -155407.1488 299.0676 -189891.6626 -155312.1604 298.9633 -43.0798 -10.3913 560929.4792 1.1244 1.1488 PRESSURE: 3384000 -208.544 -117.92 147.852 -117.919 -83.8921 100.929 147.852 100.93 69.7078 GPRESSURE: 3384000 -156.582 -119.202 71.0929 -153.996 -48.6371 101.962 156.787 36.5687 84.4124 PRESSAVG: 3384000 1.96167 29.8676 -15.4404 29.8676 33.4647 4.50734 -15.4404 4.5074 -27.9002 GPRESSAVG: 3384000 2.22013 29.5532 -14.9549 29.7875 33.2573 4.92383 -15.8454 3.71987 -28.0067 TIMING: 3384000 CPU: 8828.34, 0.00255738/step Wall: 8828.34, 0.00255738/step, 4.6999 hours remaining, 211.515625 MB of memory in use. ENERGY: 3384000 595.3917 1791.1662 1731.0568 95.7595 -212548.8710 18301.6081 0.0000 0.0000 34388.1103 -155645.7785 298.2315 -190033.8888 -155551.8516 298.8500 -74.2427 -40.2688 561510.8065 2.5087 2.4902 LDB: ============= START OF LOAD BALANCING ============== 8832.37 LDB: ============== END OF LOAD BALANCING =============== 8832.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8832.37 LDB: ============= START OF LOAD BALANCING ============== 8832.63 LDB: Largest compute 5795 load 0.023889 is 20.1% of average load 0.119019 LDB: Average compute 0.001348 is 1.1% of average load 0.119019 LDB: TIME 8832.63 LOAD: AVG 0.119019 MAX 0.165368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.348 MB LDB: TIME 8832.63 LOAD: AVG 0.119019 MAX 0.165368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: TIME 8832.63 LOAD: AVG 0.119019 MAX 0.165368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.367 MB LDB: ============== END OF LOAD BALANCING =============== 8832.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8832.64 WRITING COORDINATES TO DCD FILE MD.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: 3385000 75.3899 67.6341 236.164 67.6356 -147.232 -41.6615 236.166 -41.6598 -122.118 GPRESSURE: 3385000 111.085 100.71 230.642 10.5755 -152.904 -82.9239 257.733 25.2235 -56.5572 PRESSAVG: 3385000 -34.6598 -22.9054 34.4718 -22.9053 23.2049 21.7923 34.4718 21.7923 6.45129 GPRESSAVG: 3385000 -34.6801 -22.8616 34.5129 -23.0006 23.4055 21.2904 34.7102 22.153 6.27847 TIMING: 3385000 CPU: 8831.07, 0.00273591/step Wall: 8831.07, 0.00273591/step, 5.02723 hours remaining, 210.234375 MB of memory in use. ENERGY: 3385000 599.8969 1792.3327 1743.9901 106.8582 -212266.8011 18266.2069 0.0000 0.0000 34408.2227 -155349.2937 298.4060 -189757.5164 -155258.3368 298.6979 -64.6535 -32.7922 561654.0106 -1.6679 -1.6654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3385000 PRESSURE: 3386000 -187.961 -96.7865 -26.0472 -96.7853 45.0895 34.5407 -26.0469 34.5415 -95.1055 GPRESSURE: 3386000 -168.987 -139.598 -158.71 -34.8083 101.246 96.2296 6.24777 19.5636 -66.5847 PRESSAVG: 3386000 0.92038 4.25796 19.5755 4.25796 -4.6773 29.5361 19.5755 29.5361 12.2149 GPRESSAVG: 3386000 0.74983 4.36675 19.4078 4.25645 -4.67989 29.9417 19.5609 29.6345 12.2854 TIMING: 3386000 CPU: 8833.64, 0.00256375/step Wall: 8833.64, 0.00256375/step, 4.71017 hours remaining, 210.234375 MB of memory in use. ENERGY: 3386000 621.9141 1824.0916 1738.6956 97.6139 -212308.1529 18306.9726 0.0000 0.0000 34359.7006 -155359.1644 297.9851 -189718.8650 -155266.5947 299.2981 -79.3257 -44.7753 561232.9844 2.8193 2.7851 PRESSURE: 3387000 -158.286 -14.9984 -81.6718 -14.9989 -116.945 -88.9764 -81.6721 -88.9764 10.7599 GPRESSURE: 3387000 -111.025 -32.9623 -105.248 63.9916 -99.1619 -125.879 -139.91 -48.5653 53.0916 PRESSAVG: 3387000 10.4239 -12.5797 2.95341 -12.5797 -16.169 21.0772 2.95338 21.0772 20.431 GPRESSAVG: 3387000 10.6384 -12.4818 2.96909 -12.7605 -16.3228 21.2661 2.67082 20.6224 20.6084 TIMING: 3387000 CPU: 8836.2, 0.00256195/step Wall: 8836.2, 0.00256195/step, 4.70616 hours remaining, 210.234375 MB of memory in use. ENERGY: 3387000 596.1490 1816.7288 1754.2690 110.8628 -212550.2702 18293.3960 0.0000 0.0000 34630.6061 -155348.2585 300.3346 -189978.8646 -155256.6805 299.3464 -88.1571 -52.3650 561388.6316 4.8953 4.9747 PRESSURE: 3388000 6.23457 -22.2064 67.6121 -22.2075 -80.3777 19.7792 67.6114 19.7806 158.145 GPRESSURE: 3388000 4.15688 -28.1959 52.052 -53.0792 -37.9212 -21.7898 122.662 1.60636 227.973 PRESSAVG: 3388000 -22.8985 16.7811 -29.5092 16.7811 -7.50458 -16.9395 -29.5091 -16.9396 17.08 GPRESSAVG: 3388000 -23.0535 16.5889 -29.7905 17.1009 -7.57995 -17.055 -28.9412 -16.8016 17.0159 TIMING: 3388000 CPU: 8838.76, 0.00256137/step Wall: 8838.76, 0.00256137/step, 4.70439 hours remaining, 210.234375 MB of memory in use. ENERGY: 3388000 613.5543 1776.3295 1718.4762 103.1453 -211845.7836 18103.7218 0.0000 0.0000 34515.5101 -155015.0464 299.3364 -189530.5565 -154932.8682 299.6088 28.0005 64.7361 561081.2649 -4.4410 -4.5392 LDB: ============= START OF LOAD BALANCING ============== 8842.79 LDB: ============== END OF LOAD BALANCING =============== 8842.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8842.8 LDB: ============= START OF LOAD BALANCING ============== 8843.05 LDB: Largest compute 5795 load 0.024472 is 20.6% of average load 0.119007 LDB: Average compute 0.001346 is 1.1% of average load 0.119007 LDB: TIME 8843.06 LOAD: AVG 0.119007 MAX 0.163876 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.77 MB LDB: TIME 8843.06 LOAD: AVG 0.119007 MAX 0.163876 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: TIME 8843.06 LOAD: AVG 0.119007 MAX 0.163876 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: ============== END OF LOAD BALANCING =============== 8843.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8843.06 PRESSURE: 3389000 89.6567 54.3169 133.3 54.3181 -16.8858 -14.1242 133.299 -14.125 12.26 GPRESSURE: 3389000 102.13 23.7599 101.3 81.5277 74.7766 -50.8486 153.589 -0.889101 -3.35041 PRESSAVG: 3389000 -10.2544 52.0107 2.70145 52.0106 3.54307 2.95798 2.70148 2.95796 15.9596 GPRESSAVG: 3389000 -10.2026 52.0124 2.8714 51.9102 3.75873 3.12581 2.21844 2.89441 15.7998 TIMING: 3389000 CPU: 8841.33, 0.00257425/step Wall: 8841.33, 0.00257425/step, 4.72732 hours remaining, 213.570312 MB of memory in use. ENERGY: 3389000 623.9563 1817.0645 1746.3071 104.0277 -212317.9197 18266.3115 0.0000 0.0000 34521.8477 -155238.4050 299.3914 -189760.2527 -155146.3307 299.7972 28.3436 57.8521 561320.1117 3.0828 3.1186 PRESSURE: 3390000 195.191 41.6716 -144.572 41.671 -81.3804 -23.0654 -144.572 -23.064 -17.7393 GPRESSURE: 3390000 203.527 -1.87133 -105.829 92.7222 17.4354 -57.3313 -154.662 4.3232 -18.2567 PRESSAVG: 3390000 47.1059 18.2442 13.7053 18.2442 -47.0265 -13.3064 13.7053 -13.3064 -5.85672 GPRESSAVG: 3390000 46.987 18.4927 14.0356 17.9567 -46.9219 -13.2811 13.6977 -13.032 -5.81092 TIMING: 3390000 CPU: 8843.9, 0.00256639/step Wall: 8843.9, 0.00256639/step, 4.71218 hours remaining, 213.640625 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: 3390000 572.8752 1793.8962 1748.2970 93.6700 -212578.7029 18492.3597 0.0000 0.0000 34761.1371 -155116.4678 301.4666 -189877.6049 -155020.3856 300.2345 32.0237 67.5687 563001.0597 -1.9258 -1.9153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3390000 WRITING COORDINATES TO DCD FILE MD.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 -97.7213 -14.4935 -220.215 -14.494 150.293 116.137 -220.215 116.138 -151.419 GPRESSURE: 3391000 -71.1193 -45.8634 -176.594 -23.8354 169.77 79.5975 -229.263 147.817 -100.225 PRESSAVG: 3391000 9.49967 4.48711 27.5522 4.48709 -3.52144 -1.09942 27.5523 -1.09943 8.29355 GPRESSAVG: 3391000 9.7151 4.56614 26.9164 4.69965 -3.88819 -1.21621 27.3358 -1.34762 8.45205 TIMING: 3391000 CPU: 8846.48, 0.00257903/step Wall: 8846.48, 0.00257903/step, 4.73467 hours remaining, 213.640625 MB of memory in use. ENERGY: 3391000 619.7964 1741.2879 1753.5115 100.7347 -212437.7481 18408.4866 0.0000 0.0000 34548.7565 -155265.1746 299.6247 -189813.9311 -155169.8047 299.6417 -32.9490 -0.5246 562120.4413 4.7573 4.7597 PRESSURE: 3392000 158.108 115.343 -18.7334 115.344 22.2474 -48.9975 -18.7316 -48.9968 248.766 GPRESSURE: 3392000 199.642 137.488 31.2743 68.551 28.0366 -54.3177 -18.8608 -98.5712 289.365 PRESSAVG: 3392000 -7.31851 -5.36285 -9.66869 -5.36283 -2.78256 -9.18496 -9.66867 -9.18496 14.681 GPRESSAVG: 3392000 -7.43368 -5.58951 -8.9762 -5.21118 -2.71982 -9.58662 -9.80027 -8.97823 14.7028 TIMING: 3392000 CPU: 8849.03, 0.002554/step Wall: 8849.03, 0.002554/step, 4.688 hours remaining, 213.640625 MB of memory in use. ENERGY: 3392000 568.2665 1814.7363 1722.3242 98.2102 -212762.2787 18572.2275 0.0000 0.0000 34504.8160 -155481.6981 299.2437 -189986.5142 -155386.8940 299.0515 143.0402 172.3477 559610.9189 1.5266 1.5164 LDB: ============= START OF LOAD BALANCING ============== 8853.07 LDB: ============== END OF LOAD BALANCING =============== 8853.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8853.07 LDB: ============= START OF LOAD BALANCING ============== 8853.32 LDB: Largest compute 5795 load 0.023378 is 19.6% of average load 0.119084 LDB: Average compute 0.001336 is 1.1% of average load 0.119084 LDB: TIME 8853.33 LOAD: AVG 0.119084 MAX 0.167785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 8853.33 LOAD: AVG 0.119084 MAX 0.167785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: TIME 8853.33 LOAD: AVG 0.119084 MAX 0.167785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8853.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8853.33 PRESSURE: 3393000 78.195 35.8261 41.1865 35.8254 -94.7701 -16.1298 41.1859 -16.1292 -37.8937 GPRESSURE: 3393000 127.954 71.9421 62.9921 -0.345034 -65.4642 -91.6607 67.4447 -38.1668 -32.618 PRESSAVG: 3393000 -27.7241 -4.10919 -21.9139 -4.10916 11.7832 -13.7128 -21.9139 -13.7128 15.812 GPRESSAVG: 3393000 -27.8373 -3.81 -22.499 -4.49453 12.1711 -13.6861 -21.7305 -13.8798 15.702 TIMING: 3393000 CPU: 8851.61, 0.00257415/step Wall: 8851.61, 0.00257415/step, 4.72427 hours remaining, 211.167969 MB of memory in use. ENERGY: 3393000 595.0938 1789.1964 1722.5947 112.5462 -212539.3986 18332.7764 0.0000 0.0000 34538.2462 -155448.9449 299.5336 -189987.1911 -155367.5201 299.2820 -18.1563 9.9574 562163.2323 -0.0430 0.0119 PRESSURE: 3394000 -210.931 -202.767 -61.0159 -202.768 -132.421 -15.7348 -61.0155 -15.734 229.743 GPRESSURE: 3394000 -209.476 -102.2 -36.6604 -219.591 -49.1718 20.1041 -79.4346 -44.3682 247.881 PRESSAVG: 3394000 16.5596 -14.254 19.9754 -14.2541 3.63479 -3.05617 19.9754 -3.05612 -24.4758 GPRESSAVG: 3394000 16.8281 -14.4463 20.0688 -13.8493 3.31295 -2.49896 19.9991 -2.9336 -24.1469 TIMING: 3394000 CPU: 8854.17, 0.00256526/step Wall: 8854.17, 0.00256526/step, 4.70725 hours remaining, 211.367188 MB of memory in use. ENERGY: 3394000 593.9399 1761.1973 1778.8221 110.9974 -212295.5386 18153.1696 0.0000 0.0000 34491.6669 -155405.7455 299.1296 -189897.4124 -155309.5417 299.3401 -37.8696 -3.5889 562880.8108 -1.4271 -1.3353 PRESSURE: 3395000 267.274 124.633 95.5131 124.632 238.79 -27.2777 95.5138 -27.2772 -253.302 GPRESSURE: 3395000 271.105 155.846 34.9925 54.2662 312.467 108.746 74.0031 -86.0924 -233.102 PRESSAVG: 3395000 38.9437 -2.76647 -10.5675 -2.76646 0.104256 12.11 -10.5674 12.1101 -26.119 GPRESSAVG: 3395000 38.897 -2.51886 -10.6426 -3.05559 0.3228 11.8147 -10.9796 12.5084 -26.21 TIMING: 3395000 CPU: 8856.73, 0.00256177/step Wall: 8856.73, 0.00256177/step, 4.70014 hours remaining, 211.367188 MB of memory in use. ENERGY: 3395000 595.9752 1747.4314 1727.1299 106.0948 -212071.5642 18254.8114 0.0000 0.0000 34354.0753 -155286.0460 297.9364 -189640.1214 -155193.0452 299.3429 84.2541 116.8230 560683.4660 4.3097 4.3366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3395000 WRITING COORDINATES TO DCD FILE MD.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 -67.1939 -74.454 -19.4583 -74.4545 219.477 18.2961 -19.459 18.2957 24.5099 GPRESSURE: 3396000 -36.4241 -96.0131 -76.2819 -36.857 228.482 -4.45865 -17.4102 63.9312 96.6048 PRESSAVG: 3396000 -24.0529 -6.91194 -1.3349 -6.91195 9.21559 -1.29733 -1.33488 -1.2973 5.31403 GPRESSAVG: 3396000 -24.1326 -6.78446 -1.10734 -6.66715 8.91181 -1.13402 -0.893199 -1.55138 5.54554 TIMING: 3396000 CPU: 8859.32, 0.00258264/step Wall: 8859.32, 0.00258264/step, 4.73772 hours remaining, 211.367188 MB of memory in use. ENERGY: 3396000 616.5110 1765.7116 1714.0399 97.8615 -211959.2008 18347.3400 0.0000 0.0000 34426.4837 -154991.2532 298.5643 -189417.7369 -154895.0173 299.6996 58.9308 96.2209 562282.6678 -3.1744 -3.2251 LDB: ============= START OF LOAD BALANCING ============== 8863.35 LDB: ============== END OF LOAD BALANCING =============== 8863.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8863.36 LDB: ============= START OF LOAD BALANCING ============== 8863.61 LDB: Largest compute 5795 load 0.023921 is 20.1% of average load 0.118988 LDB: Average compute 0.001349 is 1.1% of average load 0.118988 LDB: TIME 8863.62 LOAD: AVG 0.118988 MAX 0.162149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.039 MB LDB: TIME 8863.62 LOAD: AVG 0.118988 MAX 0.162149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.242 MB LDB: TIME 8863.62 LOAD: AVG 0.118988 MAX 0.162149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8863.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8863.62 PRESSURE: 3397000 -86.1439 87.5066 -39.422 87.5064 -230.359 51.1542 -39.4208 51.1519 -120.016 GPRESSURE: 3397000 -30.7772 77.3046 -71.6638 126.491 -210.171 42.7053 -30.5002 12.3518 -93.5007 PRESSAVG: 3397000 -12.8614 29.8709 1.44548 29.8709 0.431447 -35.9035 1.44551 -35.9035 33.6446 GPRESSAVG: 3397000 -12.9717 29.6243 1.14347 29.8447 0.607085 -35.4675 1.09876 -35.9557 33.6372 TIMING: 3397000 CPU: 8861.9, 0.00258031/step Wall: 8861.9, 0.00258031/step, 4.73271 hours remaining, 210.601562 MB of memory in use. ENERGY: 3397000 606.7674 1735.8273 1754.2892 99.6148 -211508.2966 17758.4678 0.0000 0.0000 34701.0240 -154852.3063 300.9453 -189553.3303 -154754.0027 300.1710 -145.5061 -111.4829 561960.0966 7.0716 7.0909 PRESSURE: 3398000 -9.54136 -66.2271 -45.3652 -66.2259 214.029 84.2732 -45.365 84.2739 191.305 GPRESSURE: 3398000 63.5046 -62.5186 -52.7861 -50.5636 181.587 70.6142 -30.1185 116.799 258.02 PRESSAVG: 3398000 -9.06837 -15.9861 22.505 -15.9861 3.76376 -4.01416 22.505 -4.01415 8.5262 GPRESSAVG: 3398000 -9.11587 -16.1268 22.4824 -15.7686 3.85447 -4.46962 22.6224 -3.91166 8.80259 TIMING: 3398000 CPU: 8864.46, 0.00256061/step Wall: 8864.46, 0.00256061/step, 4.69587 hours remaining, 210.800781 MB of memory in use. ENERGY: 3398000 631.7683 1753.9780 1729.4261 106.4146 -212573.1710 18501.9028 0.0000 0.0000 34736.9597 -155112.7216 301.2569 -189849.6813 -155018.5121 300.7953 131.9312 167.7039 561629.3189 1.0739 1.1804 PRESSURE: 3399000 -51.538 -185.194 -170.775 -185.195 -85.6771 116.799 -170.776 116.799 404.773 GPRESSURE: 3399000 -3.89587 -190.681 -154.989 -133.121 -23.9518 104.567 -134.282 -16.8041 381.094 PRESSAVG: 3399000 14.2773 4.09572 -4.71945 4.09567 -36.8619 -8.44946 -4.71947 -8.44942 19.1318 GPRESSAVG: 3399000 14.7879 3.97358 -4.67543 4.44672 -36.8678 -8.02517 -4.81961 -8.61022 18.8919 TIMING: 3399000 CPU: 8867.03, 0.00256896/step Wall: 8867.03, 0.00256896/step, 4.71048 hours remaining, 210.800781 MB of memory in use. ENERGY: 3399000 556.9885 1783.3778 1734.1245 110.6042 -211937.9583 18158.5276 0.0000 0.0000 34581.7574 -155012.5783 299.9109 -189594.3357 -154919.4574 300.1408 89.1858 117.7489 562827.3161 -1.1510 -1.0627 PRESSURE: 3400000 79.5911 -76.4636 -74.463 -76.4625 56.9583 9.7673 -74.4623 9.76717 -251.389 GPRESSURE: 3400000 100.306 -81.8505 22.4869 -20.89 40.0644 50.6902 -88.2538 -64.1126 -152.639 PRESSAVG: 3400000 18.3845 1.59403 21.8978 1.59403 -46.9115 10.2689 21.8978 10.2689 14.241 GPRESSAVG: 3400000 18.3067 2.09511 22.3062 0.576406 -46.6858 10.1953 22.0165 10.3956 13.994 TIMING: 3400000 CPU: 8869.6, 0.00257414/step Wall: 8869.6, 0.00257414/step, 4.71925 hours remaining, 210.800781 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: 3400000 617.4792 1820.5916 1736.2237 110.8400 -211832.4926 18042.9910 0.0000 0.0000 34539.2456 -154965.1214 299.5422 -189504.3670 -154875.0851 299.8773 -38.2798 -4.0894 563275.7830 -4.7620 -4.7950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3400000 WRITING COORDINATES TO DCD FILE MD.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 ============== 8873.73 LDB: ============== END OF LOAD BALANCING =============== 8873.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8873.73 LDB: ============= START OF LOAD BALANCING ============== 8873.99 LDB: Largest compute 5795 load 0.024170 is 20.3% of average load 0.119051 LDB: Average compute 0.001340 is 1.1% of average load 0.119051 LDB: TIME 8873.99 LOAD: AVG 0.119051 MAX 0.164057 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.602 MB LDB: TIME 8874 LOAD: AVG 0.119051 MAX 0.164057 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.602 MB LDB: TIME 8874 LOAD: AVG 0.119051 MAX 0.164057 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8874 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8874 PRESSURE: 3401000 -71.5368 -30.1107 43.3221 -30.1109 67.9224 0.640742 43.3229 0.639997 97.4195 GPRESSURE: 3401000 17.9548 -54.3693 31.4689 36.9435 91.2485 -1.75867 15.6515 -59.3596 94.1517 PRESSAVG: 3401000 7.26249 25.4545 23.9957 25.4545 9.45532 11.8096 23.9957 11.8097 -11.7527 GPRESSAVG: 3401000 7.40818 25.9345 23.9124 25.7193 9.30298 11.663 24.3742 12.137 -11.605 TIMING: 3401000 CPU: 8872.28, 0.00267471/step Wall: 8872.28, 0.00267471/step, 4.9029 hours remaining, 212.199219 MB of memory in use. ENERGY: 3401000 617.8609 1787.3575 1768.1609 108.4819 -212608.9862 18390.0910 0.0000 0.0000 34773.1151 -155163.9189 301.5705 -189937.0340 -155078.0987 299.6295 31.2683 67.7850 560666.1473 1.6551 1.7021 PRESSURE: 3402000 -180.259 -111.039 -4.69914 -111.039 -38.3069 6.30173 -4.69921 6.30374 -180.677 GPRESSURE: 3402000 -170.796 -57.3244 1.04672 -125.915 -2.91117 70.1881 32.9289 56.3733 -127.981 PRESSAVG: 3402000 -15.083 12.4684 14.4237 12.4684 9.41461 -8.79383 14.4237 -8.79386 -13.0669 GPRESSAVG: 3402000 -15.3155 12.0359 13.9451 12.5099 9.42602 -8.41769 14.2888 -9.38096 -12.8632 TIMING: 3402000 CPU: 8874.84, 0.0025631/step Wall: 8874.84, 0.0025631/step, 4.69759 hours remaining, 212.199219 MB of memory in use. ENERGY: 3402000 584.3801 1810.5880 1750.6231 97.0649 -212176.7396 17893.5205 0.0000 0.0000 34538.3337 -155502.2293 299.5343 -190040.5630 -155402.1086 299.2420 -133.0809 -100.5628 561184.5082 -6.2451 -6.2509 PRESSURE: 3403000 74.1257 -43.8614 -207.837 -43.8617 -124.782 146.734 -207.838 146.736 113.7 GPRESSURE: 3403000 51.3968 -42.0496 -222.146 -59.4174 -12.9064 152.55 -144.312 236.505 117.561 PRESSAVG: 3403000 1.57068 -17.7597 -9.8042 -17.7597 -2.28193 2.56985 -9.80418 2.56985 0.824991 GPRESSAVG: 3403000 1.59436 -17.3954 -9.29181 -17.8845 -2.30363 2.49271 -9.58547 2.40037 0.684894 TIMING: 3403000 CPU: 8877.4, 0.00256304/step Wall: 8877.4, 0.00256304/step, 4.69677 hours remaining, 212.199219 MB of memory in use. ENERGY: 3403000 597.0743 1740.4430 1742.1146 104.2265 -212068.1930 18139.0692 0.0000 0.0000 34440.7592 -155304.5062 298.6881 -189745.2654 -155213.2540 299.5166 21.0146 52.0171 561307.6689 0.0379 -0.0081 PRESSURE: 3404000 -48.0616 -7.2038 64.0729 -7.20456 -116.013 -106.084 64.0727 -106.085 -64.6047 GPRESSURE: 3404000 -19.8386 22.157 30.7821 -34.7588 -40.592 -18.7745 -1.9819 -61.8581 -69.7414 PRESSAVG: 3404000 30.5984 -6.51075 7.2174 -6.51074 -22.7527 23.1349 7.21742 23.1349 1.75502 GPRESSAVG: 3404000 30.4438 -6.55057 7.32613 -6.30736 -22.537 23.6022 7.05832 22.9438 1.7858 TIMING: 3404000 CPU: 8879.96, 0.00256024/step Wall: 8879.96, 0.00256024/step, 4.69092 hours remaining, 212.199219 MB of memory in use. ENERGY: 3404000 636.3360 1770.1058 1719.1528 91.5399 -212278.6660 18226.8495 0.0000 0.0000 34572.9029 -155261.7791 299.8341 -189834.6820 -155169.4407 299.7115 -76.2265 -43.3907 560865.7426 3.2002 3.2309 LDB: ============= START OF LOAD BALANCING ============== 8884 LDB: ============== END OF LOAD BALANCING =============== 8884 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8884 LDB: ============= START OF LOAD BALANCING ============== 8884.26 LDB: Largest compute 5795 load 0.023406 is 19.7% of average load 0.119071 LDB: Average compute 0.001342 is 1.1% of average load 0.119071 LDB: TIME 8884.26 LOAD: AVG 0.119071 MAX 0.166618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.391 MB LDB: TIME 8884.26 LOAD: AVG 0.119071 MAX 0.166618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.395 MB LDB: TIME 8884.26 LOAD: AVG 0.119071 MAX 0.166618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8884.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8884.27 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3405000 WRITING COORDINATES TO RESTART FILE AT STEP 3405000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3405000 4.27945 4.63122 -66.1667 4.63074 203.129 37.4413 -66.166 37.4409 44.9428 GPRESSURE: 3405000 45.0014 -2.86341 -44.9206 43.8767 227.697 79.254 -47.8753 -19.9303 80.7327 PRESSAVG: 3405000 -5.69119 -1.89614 -12.1653 -1.89615 -22.6895 18.828 -12.1653 18.828 25.8073 GPRESSAVG: 3405000 -5.2917 -2.36419 -12.4396 -2.21844 -23.033 18.5455 -11.6514 18.9774 25.8523 TIMING: 3405000 CPU: 8882.57, 0.00260341/step Wall: 8882.57, 0.00260341/step, 4.76931 hours remaining, 210.710938 MB of memory in use. ENERGY: 3405000 591.0613 1758.4439 1745.9495 101.1529 -212363.4259 18488.2895 0.0000 0.0000 34567.1512 -155111.3776 299.7843 -189678.5288 -155016.3902 299.7830 84.1172 117.8103 562084.9620 -0.8578 -0.8241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3405000 WRITING VELOCITIES TO RESTART FILE AT STEP 3405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3406000 -80.1788 -73.1452 -29.3393 -73.146 -48.3825 -147.246 -29.3387 -147.245 -128.557 GPRESSURE: 3406000 -35.875 -4.15939 -30.2462 -92.6468 -8.64787 -185.506 -48.8635 -76.0445 -108.049 PRESSAVG: 3406000 17.1932 -36.8779 23.7684 -36.8779 9.61004 32.4679 23.7684 32.4678 -25.0968 GPRESSAVG: 3406000 17.2385 -36.6705 23.3298 -37.0195 9.52572 32.2863 23.6271 32.751 -25.2353 TIMING: 3406000 CPU: 8885.14, 0.00257572/step Wall: 8885.14, 0.00257572/step, 4.71785 hours remaining, 210.710938 MB of memory in use. ENERGY: 3406000 644.5713 1794.0175 1737.6001 96.0319 -212090.2346 18138.6315 0.0000 0.0000 34352.8352 -155326.5471 297.9256 -189679.3822 -155235.3985 299.7460 -85.7061 -50.8572 562509.8914 0.5688 0.5097 PRESSURE: 3407000 -104.001 -11.6255 -138.804 -11.6258 -122.45 3.47573 -138.805 3.47466 -295.05 GPRESSURE: 3407000 -54.3847 38.0058 -234.489 5.99521 -129.092 23.5559 -121.763 112.941 -245.124 PRESSAVG: 3407000 33.8129 6.82457 -29.3546 6.82459 6.02047 -23.1444 -29.3546 -23.1444 -34.6698 GPRESSAVG: 3407000 33.7545 6.61329 -29.337 7.25943 5.97836 -23.2715 -29.3147 -22.9718 -34.5483 TIMING: 3407000 CPU: 8887.71, 0.0025709/step Wall: 8887.71, 0.0025709/step, 4.70831 hours remaining, 210.710938 MB of memory in use. ENERGY: 3407000 606.6000 1750.6596 1735.5510 87.7393 -212075.1858 18076.6618 0.0000 0.0000 34422.2669 -155395.7072 298.5277 -189817.9741 -155295.0524 299.5389 -173.8339 -142.8669 562355.5245 1.7212 1.7282 PRESSURE: 3408000 347.586 -22.1067 52.8777 -22.1045 211.72 -39.7417 52.8773 -39.7432 -5.67209 GPRESSURE: 3408000 412.573 74.4765 55.994 -27.6176 207.064 -29.5736 73.0647 -53.0919 23.817 PRESSAVG: 3408000 -6.17136 -31.1959 -18.1586 -31.1959 -2.33048 13.6674 -18.1586 13.6674 -5.20247 GPRESSAVG: 3408000 -5.95042 -31.3989 -17.6531 -31.2386 -2.32668 13.8655 -18.2532 13.7089 -5.45221 TIMING: 3408000 CPU: 8890.28, 0.00256762/step Wall: 8890.28, 0.00256762/step, 4.7016 hours remaining, 210.710938 MB of memory in use. ENERGY: 3408000 587.0100 1797.1953 1739.9850 93.4201 -212925.4766 18676.7337 0.0000 0.0000 34573.5327 -155457.5998 299.8396 -190031.1325 -155359.3312 299.2813 184.5449 214.4847 562168.3576 -4.5681 -4.5764 LDB: ============= START OF LOAD BALANCING ============== 8894.31 LDB: ============== END OF LOAD BALANCING =============== 8894.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8894.32 LDB: ============= START OF LOAD BALANCING ============== 8894.57 LDB: Largest compute 5795 load 0.024382 is 20.5% of average load 0.119033 LDB: Average compute 0.001349 is 1.1% of average load 0.119033 LDB: TIME 8894.58 LOAD: AVG 0.119033 MAX 0.164671 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 8894.58 LOAD: AVG 0.119033 MAX 0.164671 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 8894.58 LOAD: AVG 0.119033 MAX 0.164671 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: ============== END OF LOAD BALANCING =============== 8894.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8894.58 PRESSURE: 3409000 -93.3911 67.1392 101.771 67.1384 45.4955 140.42 101.772 140.42 -175.517 GPRESSURE: 3409000 -78.8619 28.0327 30.4798 31.1517 74.7092 132.232 129.375 94.0018 -106.17 PRESSAVG: 3409000 8.63985 -21.6739 36.0487 -21.6739 27.1808 12.1897 36.0488 12.1897 -19.7369 GPRESSAVG: 3409000 8.18194 -21.1006 35.4398 -21.7706 27.1258 12.4428 36.4432 11.7939 -19.2833 TIMING: 3409000 CPU: 8892.86, 0.00257527/step Wall: 8892.86, 0.00257527/step, 4.71488 hours remaining, 211.367188 MB of memory in use. ENERGY: 3409000 590.1523 1770.0695 1722.5775 118.3520 -212377.6925 18285.2034 0.0000 0.0000 34460.6943 -155430.6436 298.8610 -189891.3378 -155343.6132 298.7311 -74.4707 -36.7741 563544.2727 5.3613 5.3415 PRESSURE: 3410000 -142.714 -199.468 -15.0927 -199.467 -189.744 -65.2754 -15.0924 -65.2751 -6.31436 GPRESSURE: 3410000 -29.7384 -187.144 -67.2418 -117.831 -205.718 -78.962 -65.2717 -74.3435 -6.75128 PRESSAVG: 3410000 15.195 -21.7787 23.895 -21.7787 -24.7579 33.7285 23.895 33.7285 16.6701 GPRESSAVG: 3410000 15.3041 -22.2183 24.3702 -21.885 -24.8208 33.5805 22.7276 33.9135 16.4622 TIMING: 3410000 CPU: 8895.42, 0.0025632/step Wall: 8895.42, 0.0025632/step, 4.69208 hours remaining, 211.566406 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 593.5947 1724.8650 1735.3179 100.3132 -212310.0625 18107.9847 0.0000 0.0000 34515.9739 -155532.0130 299.3404 -190047.9870 -155434.3631 298.9500 -112.9239 -80.7358 560134.0000 2.3691 2.3152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3410000 WRITING COORDINATES TO DCD FILE MD.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 -228.619 -11.5145 -161.169 -11.5153 -84.6684 -2.05401 -161.169 -2.05314 68.7081 GPRESSURE: 3411000 -177.523 -4.11228 -232.441 -138.546 -80.0938 -31.618 -103.31 -34.787 97.5636 PRESSAVG: 3411000 44.223 -32.0211 -1.16022 -32.0211 -56.0594 -38.1701 -1.16021 -38.1701 10.2146 GPRESSAVG: 3411000 44.3464 -32.2987 -1.6517 -32.3916 -56.0406 -38.0317 -0.987445 -38.0714 10.2895 TIMING: 3411000 CPU: 8898.18, 0.00276119/step Wall: 8898.18, 0.00276119/step, 5.05374 hours remaining, 211.695312 MB of memory in use. ENERGY: 3411000 605.7277 1802.3209 1712.5741 88.4483 -212284.0266 18038.1700 0.0000 0.0000 34373.1123 -155663.6733 298.1015 -190036.7856 -155568.8490 299.0214 -81.5265 -53.3509 562041.6540 -0.5406 -0.4682 PRESSURE: 3412000 -70.3398 -67.5836 -94.4123 -67.584 -67.8295 70.2198 -94.4131 70.2213 -32.0589 GPRESSURE: 3412000 -17.4864 -27.2776 -34.002 -131.285 -53.9422 26.6757 -85.3845 91.3528 7.0623 PRESSAVG: 3412000 4.68744 -24.0998 19.6081 -24.0998 5.94048 17.8901 19.6081 17.8901 -12.2143 GPRESSAVG: 3412000 4.51947 -23.7234 20.2264 -23.7527 6.01788 17.9565 19.7312 17.5431 -12.0939 TIMING: 3412000 CPU: 8900.75, 0.00256822/step Wall: 8900.75, 0.00256822/step, 4.69985 hours remaining, 211.695312 MB of memory in use. ENERGY: 3412000 574.5782 1767.8719 1721.7621 106.5596 -212359.9594 18111.3023 0.0000 0.0000 34727.6774 -155350.2080 301.1764 -190077.8854 -155258.4883 299.1932 -56.7428 -21.4554 561359.4804 -0.5288 -0.5189 LDB: ============= START OF LOAD BALANCING ============== 8904.79 LDB: ============== END OF LOAD BALANCING =============== 8904.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8904.79 LDB: ============= START OF LOAD BALANCING ============== 8905.04 LDB: Largest compute 5795 load 0.024941 is 20.9% of average load 0.119051 LDB: Average compute 0.001352 is 1.1% of average load 0.119051 LDB: TIME 8905.05 LOAD: AVG 0.119051 MAX 0.163247 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.176 MB LDB: TIME 8905.05 LOAD: AVG 0.119051 MAX 0.163247 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.176 MB LDB: TIME 8905.05 LOAD: AVG 0.119051 MAX 0.163247 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8905.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8905.06 PRESSURE: 3413000 17.3979 -32.2397 -142.771 -32.2392 76.7505 89.0062 -142.773 89.006 -124.863 GPRESSURE: 3413000 40.2383 -68.1413 -225.138 47.8373 87.6066 135.104 -75.0077 16.7188 -75.3001 PRESSAVG: 3413000 -1.7265 9.87114 -12.9182 9.87115 26.3353 -17.604 -12.9182 -17.604 -13.5998 GPRESSAVG: 3413000 -1.88758 10.2639 -13.137 10.0609 26.1965 -17.8658 -12.8914 -17.4301 -13.6791 TIMING: 3413000 CPU: 8903.34, 0.00258993/step Wall: 8903.34, 0.00258993/step, 4.73886 hours remaining, 212.976562 MB of memory in use. ENERGY: 3413000 611.5035 1761.2835 1750.9748 95.8397 -212410.4851 18053.1244 0.0000 0.0000 34611.4360 -155526.3233 300.1683 -190137.7593 -155433.2801 298.9210 -10.2383 17.5149 561528.1496 3.6697 3.5433 PRESSURE: 3414000 180.974 25.6416 198.339 25.641 -144.196 157.736 198.338 157.735 -159.49 GPRESSURE: 3414000 236.178 144.54 168.005 -5.34211 -117.444 130.51 211.989 141.428 -140.549 PRESSAVG: 3414000 2.47775 -37.081 4.64288 -37.081 5.8554 36.1906 4.64286 36.1906 11.1815 GPRESSAVG: 3414000 2.56875 -37.394 4.77197 -36.9007 5.83404 35.8538 4.62026 36.6939 11.315 TIMING: 3414000 CPU: 8905.91, 0.0025684/step Wall: 8905.91, 0.0025684/step, 4.69874 hours remaining, 212.976562 MB of memory in use. ENERGY: 3414000 565.4072 1766.7580 1725.8450 113.4082 -212411.0219 18262.4096 0.0000 0.0000 34262.1940 -155714.9999 297.1395 -189977.1939 -155623.9039 298.2355 -40.9040 -7.2715 560724.0509 6.5049 6.5726 PRESSURE: 3415000 79.3792 -11.0566 90.681 -11.0562 -161.86 8.52711 90.6809 8.52688 -49.4274 GPRESSURE: 3415000 86.7295 -21.745 26.7212 -22.0019 -164.42 14.7117 145.223 -11.831 41.1431 PRESSAVG: 3415000 -26.7437 -22.0037 46.6676 -22.0037 36.7145 9.59499 46.6676 9.59496 -29.6423 GPRESSAVG: 3415000 -27.1917 -21.996 46.6032 -22.5516 36.8489 10.3338 47.0273 9.37463 -29.2997 TIMING: 3415000 CPU: 8908.47, 0.00256642/step Wall: 8908.47, 0.00256642/step, 4.69441 hours remaining, 212.976562 MB of memory in use. ENERGY: 3415000 594.7520 1728.6371 1754.9886 101.6231 -212244.2730 18255.8079 0.0000 0.0000 34487.7434 -155320.7209 299.0956 -189808.4644 -155231.5728 298.9885 -43.9692 -12.1825 561863.7883 -6.5572 -6.5475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3415000 WRITING COORDINATES TO DCD FILE MD.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 -77.8963 -69.6428 -14.4011 -69.6426 -311.585 -16.7062 -14.4017 -16.705 -162.579 GPRESSURE: 3416000 -96.0573 -44.2216 28.3501 -93.9335 -269.678 8.42254 36.2302 -30.0881 -94.271 PRESSAVG: 3416000 -10.3104 -22.8395 22.8905 -22.8395 -23.7108 6.47117 22.8905 6.47119 37.4089 GPRESSAVG: 3416000 -9.72206 -22.8245 22.3797 -22.8866 -24.1365 6.01783 22.7498 6.62514 37.261 TIMING: 3416000 CPU: 8911.12, 0.00265077/step Wall: 8911.12, 0.00265077/step, 4.84796 hours remaining, 213.101562 MB of memory in use. ENERGY: 3416000 571.3325 1751.1710 1734.7542 107.4756 -212415.6701 18102.5072 0.0000 0.0000 34658.4679 -155489.9617 300.5762 -190148.4296 -155392.4326 299.6880 -184.0200 -153.3354 563206.0620 1.1292 1.1342 LDB: ============= START OF LOAD BALANCING ============== 8915.16 LDB: ============== END OF LOAD BALANCING =============== 8915.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8915.16 LDB: ============= START OF LOAD BALANCING ============== 8915.42 LDB: Largest compute 5795 load 0.025105 is 21.1% of average load 0.119048 LDB: Average compute 0.001344 is 1.1% of average load 0.119048 LDB: TIME 8915.42 LOAD: AVG 0.119048 MAX 0.166918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.23 MB LDB: TIME 8915.42 LOAD: AVG 0.119048 MAX 0.166918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.434 MB LDB: TIME 8915.42 LOAD: AVG 0.119048 MAX 0.166918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8915.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8915.43 PRESSURE: 3417000 252.017 -142.101 -47.7996 -142.103 189.214 -31.3064 -47.8001 -31.306 254.158 GPRESSURE: 3417000 259.515 -77.0623 18.7966 -111.986 233.403 -28.326 -82.3316 -117.717 294.007 PRESSAVG: 3417000 -16.0506 -29.0151 16.4476 -29.0151 0.88216 -34.3484 16.4476 -34.3483 17.0517 GPRESSAVG: 3417000 -16.2226 -29.4135 16.4526 -28.4479 1.01203 -34.6372 16.7321 -34.1647 16.8707 TIMING: 3417000 CPU: 8913.7, 0.00258023/step Wall: 8913.7, 0.00258023/step, 4.71824 hours remaining, 210.781250 MB of memory in use. ENERGY: 3417000 584.5286 1775.8812 1744.3250 107.5471 -212823.9690 18589.8594 0.0000 0.0000 34578.9762 -155442.8515 299.8868 -190021.8277 -155348.0823 298.6381 231.7966 262.3082 560267.6352 0.6278 0.5534 PRESSURE: 3418000 -85.7122 -62.8725 -59.5765 -62.8731 -180.335 -132.337 -59.5767 -132.338 -16.082 GPRESSURE: 3418000 -49.9083 -68.7948 -1.1352 -4.888 -154.988 -81.7631 -57.7524 -127.464 19.8177 PRESSAVG: 3418000 -4.18558 26.6222 -16.9022 26.6222 -46.6409 -7.13747 -16.9023 -7.13747 50.545 GPRESSAVG: 3418000 -4.12666 26.6008 -16.9361 26.5204 -46.5833 -6.90461 -17.1246 -7.50578 50.4522 TIMING: 3418000 CPU: 8916.27, 0.00256925/step Wall: 8916.27, 0.00256925/step, 4.69745 hours remaining, 210.921875 MB of memory in use. ENERGY: 3418000 619.0275 1752.1833 1750.2763 121.6828 -212447.1486 18075.2134 0.0000 0.0000 34511.4857 -155617.2796 299.3015 -190128.7653 -155525.5323 298.5628 -94.0432 -61.6930 560241.4435 -0.0938 -0.0859 PRESSURE: 3419000 121.469 101.634 187.49 101.635 -124.262 -161.627 187.49 -161.625 -48.0512 GPRESSURE: 3419000 140.676 71.0269 112.321 82.6286 -88.6445 -216.875 163.587 -176.237 -3.9657 PRESSAVG: 3419000 47.9839 -24.9626 14.1505 -24.9626 -41.6872 -9.2984 14.1505 -9.29839 -5.75135 GPRESSAVG: 3419000 47.6416 -24.9226 14.5396 -24.9132 -41.484 -9.69729 13.6532 -9.10598 -5.73606 TIMING: 3419000 CPU: 8918.84, 0.00256459/step Wall: 8918.84, 0.00256459/step, 4.68821 hours remaining, 210.921875 MB of memory in use. ENERGY: 3419000 616.9876 1767.1792 1768.1684 104.5303 -212403.6388 18216.6670 0.0000 0.0000 34345.6663 -155584.4401 297.8634 -189930.1064 -155491.7464 298.7303 -16.9482 16.0218 561059.4308 0.1818 0.1405 PRESSURE: 3420000 45.5275 16.2434 -44.7275 16.2436 -31.5957 -24.9199 -44.7271 -24.918 -82.4839 GPRESSURE: 3420000 90.6345 -31.3978 -65.6194 97.968 30.3225 38.635 -48.8177 -93.1331 -84.8902 PRESSAVG: 3420000 28.2792 4.67585 41.2907 4.67585 14.3465 -35.7474 41.2907 -35.7475 -34.2757 GPRESSAVG: 3420000 28.5186 4.54001 41.5675 4.68836 14.3647 -35.3648 41.4321 -35.5958 -34.4844 TIMING: 3420000 CPU: 8921.4, 0.00256233/step Wall: 8921.4, 0.00256233/step, 4.68337 hours remaining, 210.921875 MB of memory 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 610.2601 1775.3989 1741.3887 103.4435 -212036.7025 18064.5712 0.0000 0.0000 34308.3243 -155433.3158 297.5396 -189741.6401 -155336.2163 299.2668 -22.8507 12.0223 560814.0639 2.7833 2.7996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3420000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3420000 WRITING COORDINATES TO RESTART FILE AT STEP 3420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8925.46 LDB: ============== END OF LOAD BALANCING =============== 8925.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8925.46 LDB: ============= START OF LOAD BALANCING ============== 8925.72 LDB: Largest compute 5795 load 0.024152 is 20.3% of average load 0.119041 LDB: Average compute 0.001347 is 1.1% of average load 0.119041 LDB: TIME 8925.72 LOAD: AVG 0.119041 MAX 0.162994 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.824 MB LDB: TIME 8925.72 LOAD: AVG 0.119041 MAX 0.162994 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.902 MB LDB: TIME 8925.72 LOAD: AVG 0.119041 MAX 0.162994 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.902 MB LDB: ============== END OF LOAD BALANCING =============== 8925.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8925.73 PRESSURE: 3421000 -255.983 -13.4651 24.4296 -13.4643 -249.259 172.346 24.4298 172.347 -3.04499 GPRESSURE: 3421000 -269.187 -15.5796 20.1678 -2.14786 -195.67 208.996 8.2113 125.093 45.2072 PRESSAVG: 3421000 24.4548 0.0967802 18.8441 0.0968001 -8.00999 -18.1925 18.8441 -18.1925 10.0211 GPRESSAVG: 3421000 23.7764 0.153413 18.4503 0.135968 -8.18982 -18.447 18.8802 -17.8356 10.7629 TIMING: 3421000 CPU: 8924, 0.0025995/step Wall: 8924, 0.0025995/step, 4.75059 hours remaining, 210.035156 MB of memory in use. ENERGY: 3421000 588.9920 1808.8745 1727.5073 106.5485 -211887.7200 17926.9412 0.0000 0.0000 34548.0196 -155180.8368 299.6183 -189728.8565 -155090.8214 299.7712 -169.4289 -139.8833 562094.5237 8.8220 8.7832 PRESSURE: 3422000 -106.687 46.7207 3.33275 46.7198 -83.2942 10.0158 3.33099 10.0174 -355.658 GPRESSURE: 3422000 -117.752 25.1617 5.30376 43.6772 -60.0839 29.172 9.16516 -8.53447 -278.308 PRESSAVG: 3422000 17.2297 -13.7347 24.2802 -13.7348 -1.80778 -5.75087 24.2802 -5.75086 -2.05185 GPRESSAVG: 3422000 17.6926 -13.1006 23.9852 -13.793 -1.86915 -5.99538 24.9899 -6.49127 -2.3347 TIMING: 3422000 CPU: 8926.56, 0.00256324/step Wall: 8926.56, 0.00256324/step, 4.68361 hours remaining, 210.035156 MB of memory in use. ENERGY: 3422000 623.2062 1765.3141 1743.3745 95.5780 -211833.3937 17829.8899 0.0000 0.0000 34507.3158 -155268.7152 299.2653 -189776.0310 -155174.7841 299.7395 -181.8798 -152.0479 561642.4994 4.4567 4.4962 PRESSURE: 3423000 -17.4642 112.153 -69.9678 112.154 -39.3634 31.4657 -69.9671 31.4657 -83.3456 GPRESSURE: 3423000 36.5828 88.7736 -106.048 152.683 -0.641618 18.2412 -38.4213 42.1004 -78.4723 PRESSAVG: 3423000 7.97629 35.6021 20.6293 35.6021 -12.347 28.4827 20.6293 28.4826 -5.43501 GPRESSAVG: 3423000 7.85775 35.1734 20.9224 35.6645 -12.3994 28.4843 20.3944 28.892 -5.09636 TIMING: 3423000 CPU: 8929.12, 0.00255626/step Wall: 8929.12, 0.00255626/step, 4.67014 hours remaining, 210.035156 MB of memory in use. ENERGY: 3423000 627.8409 1776.6119 1723.4368 99.2511 -212854.3482 18325.7854 0.0000 0.0000 34569.5565 -155731.8656 299.8051 -190301.4221 -155642.0001 299.1150 -46.7244 -14.1770 560395.1066 -3.2686 -3.2127 PRESSURE: 3424000 -210.077 6.85228 -35.5367 6.85297 293.215 -80.6742 -35.5361 -80.6723 181.023 GPRESSURE: 3424000 -140.997 2.78663 -78.6775 -36.3279 280.205 -75.5967 4.40805 -79.5095 223.793 PRESSAVG: 3424000 -27.1215 -25.1243 -2.60641 -25.1243 6.59652 -11.505 -2.60643 -11.505 22.8697 GPRESSAVG: 3424000 -26.8033 -24.8267 -3.33758 -25.2626 6.46425 -11.5092 -2.62158 -11.5973 22.6291 TIMING: 3424000 CPU: 8931.68, 0.00256227/step Wall: 8931.68, 0.00256227/step, 4.68042 hours remaining, 210.035156 MB of memory in use. ENERGY: 3424000 607.1959 1829.5512 1736.9313 109.3263 -212674.6640 18504.3553 0.0000 0.0000 34451.2830 -155436.0210 298.7794 -189887.3040 -155347.3247 298.6576 88.0536 121.0003 561183.5795 0.7816 0.7634 LDB: ============= START OF LOAD BALANCING ============== 8935.72 LDB: ============== END OF LOAD BALANCING =============== 8935.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8935.72 LDB: ============= START OF LOAD BALANCING ============== 8935.98 LDB: Largest compute 5795 load 0.024901 is 20.9% of average load 0.119019 LDB: Average compute 0.001351 is 1.1% of average load 0.119019 LDB: TIME 8935.98 LOAD: AVG 0.119019 MAX 0.16605 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.09 MB LDB: TIME 8935.98 LOAD: AVG 0.119019 MAX 0.16605 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.09 MB LDB: TIME 8935.98 LOAD: AVG 0.119019 MAX 0.16605 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.09 MB LDB: ============== END OF LOAD BALANCING =============== 8935.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8935.99 PRESSURE: 3425000 160.666 -13.4111 55.347 -13.4115 5.3561 186.833 55.3454 186.833 -134.412 GPRESSURE: 3425000 208.305 -5.10904 66.9825 -18.2361 27.478 188.007 45.432 164.999 -102.901 PRESSAVG: 3425000 3.54699 -28.0737 15.7925 -28.0737 18.1027 -38.0336 15.7925 -38.0335 -11.4159 GPRESSAVG: 3425000 3.48012 -28.2451 15.8672 -28.0663 17.9545 -37.903 15.824 -37.8189 -11.1711 TIMING: 3425000 CPU: 8934.26, 0.00257955/step Wall: 8934.26, 0.00257955/step, 4.71126 hours remaining, 213.050781 MB of memory in use. ENERGY: 3425000 575.2037 1818.6162 1742.0435 104.3967 -212390.3615 18143.2514 0.0000 0.0000 34435.0133 -155571.8367 298.6383 -190006.8500 -155480.8962 298.8699 10.5366 44.2942 559996.6519 3.4113 3.4212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3425000 WRITING COORDINATES TO DCD FILE MD.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 -40.7007 -31.6738 199.723 -31.673 -104.838 -27.2477 199.724 -27.2464 -191.145 GPRESSURE: 3426000 19.3049 -51.4481 154.797 15.3683 -78.7372 -25.7916 164.161 -36.7177 -192.319 PRESSAVG: 3426000 34.3248 25.1348 10.8715 25.1348 -14.9844 -0.669813 10.8715 -0.669804 -14.4376 GPRESSAVG: 3426000 34.3775 25.2729 11.1065 25.4863 -15.1002 -0.667498 10.1777 -0.543929 -14.6432 TIMING: 3426000 CPU: 8937.09, 0.00283341/step Wall: 8937.09, 0.00283341/step, 5.17411 hours remaining, 213.175781 MB of memory in use. ENERGY: 3426000 570.0454 1796.6930 1730.4590 104.1367 -212564.7466 18231.3560 0.0000 0.0000 34485.8755 -155646.1810 299.0794 -190132.0566 -155550.3839 298.8951 -112.2279 -83.9171 560629.1252 1.6342 1.5447 PRESSURE: 3427000 -80.6799 -57.2283 45.8094 -57.2276 -74.2844 84.1602 45.8083 84.1609 -117.755 GPRESSURE: 3427000 -77.1603 -100.706 24.9536 17.6651 -13.4441 148.498 25.9747 65.3878 -65.9076 PRESSAVG: 3427000 26.7813 -9.08968 13.2189 -9.08967 -13.4777 11.5169 13.2188 11.5169 -31.966 GPRESSAVG: 3427000 26.6318 -8.98306 13.2571 -9.36967 -13.2828 11.2125 13.8002 11.2762 -31.9833 TIMING: 3427000 CPU: 8939.66, 0.0025631/step Wall: 8939.66, 0.0025631/step, 4.6798 hours remaining, 213.175781 MB of memory in use. ENERGY: 3427000 602.2050 1788.0273 1719.9783 101.3557 -212564.5994 18075.4290 0.0000 0.0000 34512.6460 -155764.9581 299.3116 -190277.6041 -155679.2401 298.6321 -90.9063 -52.1707 560053.3290 -6.2208 -6.2115 PRESSURE: 3428000 70.4473 -79.1798 70.743 -79.1801 -8.44599 -75.4385 70.7427 -75.4394 -40.4702 GPRESSURE: 3428000 87.5207 -98.8481 139.651 -68.7949 29.2282 -79.7736 34.0068 -98.0397 0.366559 PRESSAVG: 3428000 53.8968 -33.6404 6.51824 -33.6404 -21.8856 -22.133 6.51824 -22.133 -15.1788 GPRESSAVG: 3428000 54.0688 -33.4756 6.1282 -33.6473 -21.9967 -21.698 6.49089 -22.035 -15.3415 TIMING: 3428000 CPU: 8942.23, 0.00257213/step Wall: 8942.23, 0.00257213/step, 4.69556 hours remaining, 213.175781 MB of memory in use. ENERGY: 3428000 605.6329 1805.2822 1749.7513 94.1150 -212334.2398 18260.8117 0.0000 0.0000 34614.7129 -155203.9339 300.1967 -189818.6468 -155112.5729 298.9855 7.1770 39.0385 561285.1455 5.6108 5.5769 LDB: ============= START OF LOAD BALANCING ============== 8946.27 LDB: ============== END OF LOAD BALANCING =============== 8946.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8946.27 LDB: ============= START OF LOAD BALANCING ============== 8946.53 LDB: Largest compute 5795 load 0.023045 is 19.3% of average load 0.119095 LDB: Average compute 0.001343 is 1.1% of average load 0.119095 LDB: TIME 8946.53 LOAD: AVG 0.119095 MAX 0.164243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.156 MB LDB: TIME 8946.53 LOAD: AVG 0.119095 MAX 0.164243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: TIME 8946.53 LOAD: AVG 0.119095 MAX 0.164243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8946.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8946.54 PRESSURE: 3429000 -85.9491 -106.611 0.759495 -106.61 -87.4746 82.1839 0.759585 82.1835 -216.435 GPRESSURE: 3429000 -96.8452 -115.191 -68.1841 20.6167 -35.867 46.6857 142.089 31.5606 -158.039 PRESSAVG: 3429000 44.1018 -2.91433 5.72492 -2.91432 -29.6048 -23.4098 5.72493 -23.4098 -2.1236 GPRESSAVG: 3429000 43.9075 -3.07405 6.14993 -2.74469 -29.4053 -23.402 5.67989 -23.359 -2.18473 TIMING: 3429000 CPU: 8944.81, 0.00257815/step Wall: 8944.81, 0.00257815/step, 4.70584 hours remaining, 211.515625 MB of memory in use. ENERGY: 3429000 634.8606 1749.0710 1732.6086 100.5847 -212363.7044 18214.6536 0.0000 0.0000 34635.5072 -155296.4188 300.3771 -189931.9260 -155195.6513 299.6895 -129.9530 -96.9170 562260.8403 4.1245 4.1058 WRITING COORDINATES TO DCD FILE MD.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: 3430000 -33.262 159.114 -36.9707 159.114 119.921 -184.857 -36.9705 -184.857 33.2825 GPRESSURE: 3430000 0.756696 165.58 -99.8549 198.877 165.733 -188.779 99.7143 -94.259 51.4832 PRESSAVG: 3430000 26.3871 24.4515 -15.5078 24.4515 9.88981 24.7621 -15.5078 24.7621 -45.7617 GPRESSAVG: 3430000 26.471 24.6149 -15.2555 24.1468 10.0825 24.6438 -15.7654 24.9206 -45.9531 TIMING: 3430000 CPU: 8947.45, 0.00263757/step Wall: 8947.45, 0.00263757/step, 4.81356 hours remaining, 211.515625 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: 3430000 595.1339 1825.6023 1725.7223 88.2057 -212309.5116 18250.6673 0.0000 0.0000 34538.4625 -155285.7178 299.5355 -189824.1802 -155193.9480 299.2119 39.9804 72.6576 559063.4917 -3.1616 -3.1332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3430000 PRESSURE: 3431000 -237.315 -69.2819 3.4401 -69.2817 20.2688 29.0056 3.4399 29.004 9.87805 GPRESSURE: 3431000 -202.652 -16.4995 28.6689 -104.323 28.6311 -20.7862 -67.1349 -14.6471 57.7127 PRESSAVG: 3431000 -29.5307 18.7492 -9.65202 18.7492 29.4857 -9.52193 -9.65206 -9.522 11.6478 GPRESSAVG: 3431000 -29.3428 18.5898 -9.56723 18.7011 29.284 -9.61665 -9.71256 -9.83422 11.8698 TIMING: 3431000 CPU: 8950.01, 0.00256155/step Wall: 8950.01, 0.00256155/step, 4.67411 hours remaining, 211.515625 MB of memory in use. ENERGY: 3431000 610.0619 1798.6274 1737.1325 109.6129 -212265.8310 18191.6276 0.0000 0.0000 34700.3709 -155118.3978 300.9396 -189818.7687 -155034.7192 299.9521 -69.0561 -38.7695 562053.9110 3.8676 3.9370 PRESSURE: 3432000 -66.5548 -72.9212 103.695 -72.9206 -186.81 14.5762 103.695 14.578 -143.167 GPRESSURE: 3432000 -18.5795 -64.6823 104.985 -17.3271 -159.461 59.8441 52.2048 -8.09848 -126.671 PRESSAVG: 3432000 20.4969 -0.174062 7.42659 -0.174071 -1.30387 -1.5898 7.42661 -1.58976 -34.5704 GPRESSAVG: 3432000 20.4527 -0.152124 7.18288 0.196749 -0.974195 -1.63759 7.78533 -1.56116 -34.7006 TIMING: 3432000 CPU: 8952.57, 0.0025609/step Wall: 8952.57, 0.0025609/step, 4.67221 hours remaining, 211.515625 MB of memory in use. ENERGY: 3432000 609.1447 1746.3628 1744.2789 99.4064 -212031.7384 18010.1673 0.0000 0.0000 34548.3856 -155273.9926 299.6215 -189822.3783 -155173.8572 299.4998 -132.1775 -101.5705 562557.5885 -5.1258 -5.0740 LDB: ============= START OF LOAD BALANCING ============== 8956.6 LDB: ============== END OF LOAD BALANCING =============== 8956.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8956.6 LDB: ============= START OF LOAD BALANCING ============== 8956.86 LDB: Largest compute 5795 load 0.025064 is 21.1% of average load 0.119010 LDB: Average compute 0.001338 is 1.1% of average load 0.119010 LDB: TIME 8956.86 LOAD: AVG 0.11901 MAX 0.164595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 8956.86 LOAD: AVG 0.11901 MAX 0.164595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 8956.86 LOAD: AVG 0.11901 MAX 0.164595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: ============== END OF LOAD BALANCING =============== 8956.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8956.87 PRESSURE: 3433000 98.1332 -56.0525 79.2848 -56.0529 -78.7226 -184.888 79.2853 -184.888 -73.6516 GPRESSURE: 3433000 72.0729 -52.5479 68.5838 40.7579 -1.26423 -174.404 76.8453 -217.694 -25.9288 PRESSAVG: 3433000 5.53344 17.7971 3.64173 17.797 51.4024 17.9434 3.64176 17.9434 -29.2765 GPRESSAVG: 3433000 5.47273 18.1864 3.54808 17.9383 51.3704 17.8313 3.70507 17.9988 -29.0194 TIMING: 3433000 CPU: 8955.14, 0.00257551/step Wall: 8955.14, 0.00257551/step, 4.69816 hours remaining, 210.746094 MB of memory in use. ENERGY: 3433000 578.0963 1797.0053 1729.4575 112.5592 -212168.3797 18255.8070 0.0000 0.0000 34497.1562 -155198.2981 299.1772 -189695.4543 -155102.9515 299.6967 -18.0803 14.9599 563484.8301 9.2198 9.2746 PRESSURE: 3434000 69.6332 0.620998 132.467 0.620606 109.921 -54.9416 132.468 -54.9405 -115.538 GPRESSURE: 3434000 117.294 70.2408 84.4402 8.56187 131.935 -117.382 109.482 -48.9056 -89.6485 PRESSAVG: 3434000 41.5002 2.73843 -10.2125 2.73839 -1.60017 -13.6898 -10.2125 -13.6898 -6.21341 GPRESSAVG: 3434000 41.5717 2.24682 -9.91052 2.69193 -1.53283 -13.7194 -10.5467 -13.4048 -6.09197 TIMING: 3434000 CPU: 8957.71, 0.00256739/step Wall: 8957.71, 0.00256739/step, 4.68263 hours remaining, 210.945312 MB of memory in use. ENERGY: 3434000 564.9407 1795.5142 1724.6137 94.9339 -212315.2540 18278.4885 0.0000 0.0000 34707.8366 -155148.9264 301.0044 -189856.7630 -155058.9610 299.9131 21.3388 53.1934 562734.8353 11.2289 11.3156 PRESSURE: 3435000 -93.6518 228.007 -124.59 228.007 -235.93 16.4353 -124.59 16.4358 12.1667 GPRESSURE: 3435000 -88.6146 321.648 -148.054 217.472 -154.668 19.2858 -165.901 85.4135 20.1641 PRESSAVG: 3435000 29.2283 24.5276 4.63669 24.5276 -2.86371 -8.74664 4.63669 -8.74665 -34.0145 GPRESSAVG: 3435000 29.3674 25.3238 4.56086 24.3205 -2.99502 -8.55485 5.19303 -9.2459 -33.9674 TIMING: 3435000 CPU: 8960.27, 0.0025635/step Wall: 8960.27, 0.0025635/step, 4.67484 hours remaining, 210.945312 MB of memory in use. ENERGY: 3435000 592.4115 1792.2232 1728.6792 111.6042 -211796.8674 17905.5151 0.0000 0.0000 34610.3827 -155056.0515 300.1592 -189666.4342 -154957.4794 300.1078 -105.8049 -74.3729 560850.0845 -2.5500 -2.5317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3435000 WRITING COORDINATES TO DCD FILE MD.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 -61.209 -22.1124 83.9441 -22.1141 59.8345 53.4752 83.943 53.474 -283.241 GPRESSURE: 3436000 -35.973 -6.33967 132.002 -1.17611 93.4685 55.3423 43.6537 105.243 -236.613 PRESSAVG: 3436000 -21.2241 -12.55 15.3223 -12.55 1.48872 14.1331 15.3223 14.1331 9.48073 GPRESSAVG: 3436000 -21.2452 -12.7591 15.1238 -12.441 1.46783 14.5026 14.8118 14.1964 9.42 TIMING: 3436000 CPU: 8962.86, 0.00258675/step Wall: 8962.86, 0.00258675/step, 4.7165 hours remaining, 210.945312 MB of memory in use. ENERGY: 3436000 605.3353 1721.6601 1725.7145 103.4308 -212317.9540 18168.5960 0.0000 0.0000 34487.4795 -155505.7378 299.0933 -189993.2173 -155411.5727 299.4492 -94.8720 -59.7059 560376.7621 -3.4182 -3.4524 LDB: ============= START OF LOAD BALANCING ============== 8966.9 LDB: ============== END OF LOAD BALANCING =============== 8966.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8966.9 LDB: ============= START OF LOAD BALANCING ============== 8967.16 LDB: Largest compute 5795 load 0.025031 is 21.0% of average load 0.119074 LDB: Average compute 0.001341 is 1.1% of average load 0.119074 LDB: TIME 8967.16 LOAD: AVG 0.119074 MAX 0.163873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 8967.16 LOAD: AVG 0.119074 MAX 0.163873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: TIME 8967.16 LOAD: AVG 0.119074 MAX 0.163873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: ============== END OF LOAD BALANCING =============== 8967.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8967.17 PRESSURE: 3437000 -27.8792 70.2018 14.7578 70.2008 -331.573 146.107 14.7579 146.106 45.9094 GPRESSURE: 3437000 8.08408 42.3022 34.4506 -2.93719 -284.931 189.556 16.441 152.739 57.5235 PRESSAVG: 3437000 -11.9321 5.71091 -12.4072 5.71086 41.9419 -13.8611 -12.4072 -13.8611 -3.93682 GPRESSAVG: 3437000 -11.9151 5.68961 -12.0921 5.61695 41.8169 -14.0207 -12.392 -14.0144 -3.81468 TIMING: 3437000 CPU: 8965.44, 0.00257647/step Wall: 8965.44, 0.00257647/step, 4.69705 hours remaining, 210.546875 MB of memory in use. ENERGY: 3437000 612.8611 1784.3104 1734.9813 103.6488 -212582.5532 18204.8254 0.0000 0.0000 34542.8149 -155599.1113 299.5732 -190141.9262 -155501.8784 298.5137 -104.5144 -73.1078 561137.0428 8.6910 8.6957 PRESSURE: 3438000 193.974 -129.057 -166.773 -129.056 -205.695 -31.2834 -166.773 -31.2842 13.9658 GPRESSURE: 3438000 238.421 -44.2339 -51.3523 -165.735 -130.942 23.0429 -284.33 -62.9513 -15.6067 PRESSAVG: 3438000 -5.3878 -4.6823 8.96161 -4.68229 -0.153785 -21.4764 8.96158 -21.4764 26.8828 GPRESSAVG: 3438000 -5.31202 -4.26141 9.31354 -5.01166 -0.252889 -21.3713 9.05735 -20.9856 26.8375 TIMING: 3438000 CPU: 8968, 0.00256394/step Wall: 8968, 0.00256394/step, 4.67349 hours remaining, 210.746094 MB of memory in use. ENERGY: 3438000 616.9523 1817.4456 1722.1863 98.0210 -212841.5075 18283.8881 0.0000 0.0000 34379.1269 -155923.8873 298.1536 -190303.0143 -155834.8751 297.8901 0.7484 30.6241 560294.6658 7.1137 7.0909 PRESSURE: 3439000 111.376 -43.6963 -169.159 -43.6967 -109.076 -83.4057 -169.16 -83.4046 74.2497 GPRESSURE: 3439000 142.718 -97.9002 -205.821 46.1194 -97.0804 -53.2186 -102.708 -20.2474 122.639 PRESSAVG: 3439000 29.5018 24.2772 12.3505 24.2772 -3.59942 -9.69905 12.3505 -9.69906 -18.7827 GPRESSAVG: 3439000 29.3708 23.5958 11.7794 25.1417 -3.6868 -9.49368 12.5219 -9.92728 -18.6052 TIMING: 3439000 CPU: 8970.56, 0.00255775/step Wall: 8970.56, 0.00255775/step, 4.6615 hours remaining, 210.746094 MB of memory in use. ENERGY: 3439000 602.9484 1756.0752 1730.7031 101.9244 -212790.9991 18399.1562 0.0000 0.0000 34475.9197 -155724.2721 298.9931 -190200.1918 -155630.8105 298.0932 25.5163 56.0921 561483.9104 2.3732 2.3596 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 3440000 28.0486 142.63 60.5086 142.631 -73.8239 109.334 60.5081 109.333 -36.349 GPRESSURE: 3440000 15.3119 241.098 -57.5749 112.965 20.8532 189.93 39.5731 51.2299 -20.803 PRESSAVG: 3440000 -12.5961 16.9119 -27.8488 16.9119 42.4603 -6.37588 -27.8488 -6.37588 -10.8558 GPRESSAVG: 3440000 -12.5075 17.2226 -27.9533 16.4925 42.2547 -6.61653 -27.8196 -6.00038 -10.8252 TIMING: 3440000 CPU: 8973.14, 0.00257737/step Wall: 8973.14, 0.00257737/step, 4.69654 hours remaining, 210.746094 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: 3440000 589.0611 1807.4320 1740.7207 106.2101 -212323.2399 18262.6714 0.0000 0.0000 34636.7202 -155180.4245 300.3876 -189817.1446 -155088.5846 298.9490 -27.3748 5.1207 561824.7875 6.3361 6.3074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3440000 LDB: ============= START OF LOAD BALANCING ============== 8977.18 LDB: ============== END OF LOAD BALANCING =============== 8977.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8977.18 LDB: ============= START OF LOAD BALANCING ============== 8977.44 LDB: Largest compute 5795 load 0.027155 is 22.8% of average load 0.119042 LDB: Average compute 0.001350 is 1.1% of average load 0.119042 LDB: TIME 8977.44 LOAD: AVG 0.119042 MAX 0.164592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 8977.44 LOAD: AVG 0.119042 MAX 0.164592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 8977.44 LOAD: AVG 0.119042 MAX 0.164592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8977.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8977.45 PRESSURE: 3441000 83.5265 -366.126 125.183 -366.126 182.933 16.9919 125.183 16.9903 22.2599 GPRESSURE: 3441000 94.7072 -405.846 97.1151 -237.793 198.594 42.9531 55.4121 -36.5412 87.7879 PRESSAVG: 3441000 49.1443 -22.5024 -21.1223 -22.5024 -16.9474 -8.18447 -21.1223 -8.18447 -16.8166 GPRESSAVG: 3441000 49.1991 -22.4601 -20.9127 -22.4896 -17.0487 -8.3659 -21.2978 -8.14904 -16.9795 TIMING: 3441000 CPU: 8975.72, 0.00258332/step Wall: 8975.72, 0.00258332/step, 4.70667 hours remaining, 211.054688 MB of memory in use. ENERGY: 3441000 596.3800 1769.7423 1734.9294 99.0159 -212455.4873 18289.8891 0.0000 0.0000 34913.8099 -155051.7208 302.7907 -189965.5306 -154956.4615 299.8112 96.2399 127.0296 561298.6179 5.1268 5.0570 PRESSURE: 3442000 -170.69 -69.2476 17.5925 -69.2473 -61.4045 48.0527 17.592 48.0528 -16.1728 GPRESSURE: 3442000 -50.9093 -75.9833 -11.1777 -41.2161 -39.0912 -0.168936 90.5916 13.257 -60.5508 PRESSAVG: 3442000 -45.4136 10.8087 24.7318 10.8087 18.2724 -25.2461 24.7318 -25.246 23.5717 GPRESSAVG: 3442000 -45.5157 10.8603 24.6581 10.5902 18.1856 -24.9719 24.8056 -25.2587 23.6765 TIMING: 3442000 CPU: 8978.29, 0.00257012/step Wall: 8978.29, 0.00257012/step, 4.6819 hours remaining, 211.257812 MB of memory in use. ENERGY: 3442000 605.9385 1765.7551 1735.9263 90.3135 -211882.5376 18065.8546 0.0000 0.0000 34749.9762 -154868.7733 301.3698 -189618.7495 -154780.6230 300.5209 -82.7559 -50.1838 563647.9081 -1.1899 -1.2178 PRESSURE: 3443000 -176.289 -60.1023 -8.44942 -60.1014 -85.0569 10.1339 -8.44968 10.1353 15.175 GPRESSURE: 3443000 -153.308 -45.1908 -16.9055 -76.6203 -89.7095 27.2433 -3.45308 8.37814 101.735 PRESSAVG: 3443000 13.9957 13.9808 33.5286 13.9808 -16.2829 6.24874 33.5285 6.24874 12.8193 GPRESSAVG: 3443000 13.8037 13.8484 33.6797 14.3547 -16.2689 6.25744 33.3287 6.46575 12.6691 TIMING: 3443000 CPU: 8980.85, 0.00256388/step Wall: 8980.85, 0.00256388/step, 4.66982 hours remaining, 211.257812 MB of memory in use. ENERGY: 3443000 612.0911 1778.0021 1723.7143 107.3244 -212031.8692 18016.3720 0.0000 0.0000 34584.8734 -155209.4921 299.9380 -189794.3655 -155118.0299 300.2815 -82.0569 -47.0944 561478.0668 3.5107 3.4013 PRESSURE: 3444000 72.4743 -14.2249 116.308 -14.2248 31.7779 224.933 116.308 224.935 -278.985 GPRESSURE: 3444000 94.0578 -70.844 195.131 158.699 48.2058 368.267 66.3902 78.6177 -213.05 PRESSAVG: 3444000 14.7524 1.97237 19.8993 1.9724 -29.6404 -7.17955 19.8993 -7.17957 17.7807 GPRESSAVG: 3444000 14.841 1.5482 19.1645 1.91182 -29.631 -6.90313 20.4169 -7.4178 17.5416 TIMING: 3444000 CPU: 8983.42, 0.00256305/step Wall: 8983.42, 0.00256305/step, 4.6676 hours remaining, 211.257812 MB of memory in use. ENERGY: 3444000 601.6380 1794.6676 1740.9535 101.2104 -212320.0572 18299.6039 0.0000 0.0000 34398.3975 -155383.5864 298.3207 -189781.9838 -155293.4793 299.2072 -58.2441 -23.5955 562058.9319 0.9642 0.9172 LDB: ============= START OF LOAD BALANCING ============== 8987.45 LDB: ============== END OF LOAD BALANCING =============== 8987.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8987.45 LDB: ============= START OF LOAD BALANCING ============== 8987.71 LDB: Largest compute 5795 load 0.025002 is 21.0% of average load 0.119041 LDB: Average compute 0.001342 is 1.1% of average load 0.119041 LDB: TIME 8987.71 LOAD: AVG 0.119041 MAX 0.164918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 8987.71 LOAD: AVG 0.119041 MAX 0.164918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 8987.71 LOAD: AVG 0.119041 MAX 0.164918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8987.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8987.72 WRITING COORDINATES TO DCD FILE MD.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: 3445000 -53.1206 30.1515 136.603 30.1515 219.654 -21.4705 136.603 -21.4696 -123.201 GPRESSURE: 3445000 -78.0601 27.2203 174 -23.7191 256.785 -12.6399 128.575 -7.13727 -37.5184 PRESSAVG: 3445000 14.2047 9.70938 9.82762 9.70937 19.4109 -0.667771 9.82765 -0.667739 -30.3526 GPRESSAVG: 3445000 14.1389 10.3354 10.0528 9.35278 19.3419 -0.649612 9.60504 -0.674171 -30.2329 TIMING: 3445000 CPU: 8986.08, 0.00266395/step Wall: 8986.08, 0.00266395/step, 4.85061 hours remaining, 210.359375 MB of memory in use. ENERGY: 3445000 592.2814 1748.5840 1708.9142 111.8675 -212611.9888 18463.1740 0.0000 0.0000 34457.8822 -155529.2855 298.8366 -189987.1677 -155436.8742 298.7352 14.4442 47.0688 563996.2824 1.0877 1.0826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3445000 PRESSURE: 3446000 92.6817 89.0492 125.868 89.0502 151.254 -0.195914 125.867 -0.195021 64.8539 GPRESSURE: 3446000 141.375 121.674 99.4728 40.1422 147.8 -9.24577 48.3397 -64.6292 109.094 PRESSAVG: 3446000 -25.8786 6.92312 15.4105 6.92311 14.2176 8.193 15.4105 8.19295 1.50671 GPRESSAVG: 3446000 -25.8863 6.41974 15.6048 7.00586 14.2177 8.3267 15.3518 7.94008 1.74164 TIMING: 3446000 CPU: 8988.65, 0.00256691/step Wall: 8988.65, 0.00256691/step, 4.6732 hours remaining, 210.359375 MB of memory in use. ENERGY: 3446000 601.3919 1792.9975 1722.4254 100.1852 -212231.9873 18393.6090 0.0000 0.0000 34479.3466 -155142.0318 299.0228 -189621.3784 -155047.1301 298.9438 102.9299 132.7564 562894.0764 -3.3848 -3.3090 PRESSURE: 3447000 19.5227 154.962 26.8199 154.963 37.5753 -69.335 26.8196 -69.3351 -12.6179 GPRESSURE: 3447000 61.7428 181.528 104.152 107.194 31.1526 -144.575 -81.8408 6.57934 53.7476 PRESSAVG: 3447000 -23.4357 9.96206 19.7602 9.96205 29.0925 -18.8507 19.7602 -18.8508 -3.69999 GPRESSAVG: 3447000 -23.216 10.5479 19.5674 9.74992 28.8793 -19.3717 19.7285 -18.5942 -3.6896 TIMING: 3447000 CPU: 8991.22, 0.00257076/step Wall: 8991.22, 0.00257076/step, 4.6795 hours remaining, 210.359375 MB of memory in use. ENERGY: 3447000 600.0272 1776.9176 1729.0031 104.9208 -212186.5150 18222.9624 0.0000 0.0000 34606.5648 -155146.1190 300.1261 -189752.6838 -155062.7697 299.2677 14.8267 48.8810 562625.5713 0.6523 0.6579 PRESSURE: 3448000 -76.6741 -134.401 -79.1306 -134.4 -22.7149 -190.129 -79.1304 -190.127 -362.393 GPRESSURE: 3448000 34.9141 -157.97 10.24 -161.523 -58.7895 -218.747 -57.2265 -95.5888 -334.968 PRESSAVG: 3448000 8.17099 12.612 28.8736 12.612 -8.42071 6.26401 28.8736 6.26404 0.0494137 GPRESSAVG: 3448000 8.26767 12.4282 28.2688 12.7104 -8.50231 6.53115 28.9944 6.12521 -0.0365099 TIMING: 3448000 CPU: 8993.79, 0.00257229/step Wall: 8993.79, 0.00257229/step, 4.68156 hours remaining, 210.359375 MB of memory in use. ENERGY: 3448000 596.8383 1751.5418 1721.9595 98.4059 -212425.2700 18236.6788 0.0000 0.0000 34701.7600 -155318.0856 300.9517 -190019.8457 -155219.4070 299.9190 -153.9275 -119.6144 562620.1690 -0.0668 -0.0904 LDB: ============= START OF LOAD BALANCING ============== 8997.83 LDB: ============== END OF LOAD BALANCING =============== 8997.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8997.83 LDB: ============= START OF LOAD BALANCING ============== 8998.09 LDB: Largest compute 5795 load 0.025955 is 21.8% of average load 0.119035 LDB: Average compute 0.001348 is 1.1% of average load 0.119035 LDB: TIME 8998.09 LOAD: AVG 0.119035 MAX 0.165745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 8998.09 LOAD: AVG 0.119035 MAX 0.165745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: TIME 8998.09 LOAD: AVG 0.119035 MAX 0.165745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: ============== END OF LOAD BALANCING =============== 8998.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8998.1 PRESSURE: 3449000 47.7951 -4.65468 -108.521 -4.65391 -274.4 67.0263 -108.52 67.0259 -176.459 GPRESSURE: 3449000 101.025 25.2638 -104.73 -12.2186 -239.363 19.7074 -149.102 140.685 -172.858 PRESSAVG: 3449000 -22.1558 -18.8257 1.75057 -18.8257 -9.94689 -4.69687 1.75059 -4.69691 44.6904 GPRESSAVG: 3449000 -22.5636 -18.8493 2.44246 -18.543 -9.64532 -4.67399 1.19524 -4.08419 44.6549 TIMING: 3449000 CPU: 8996.37, 0.00258146/step Wall: 8996.37, 0.00258146/step, 4.69754 hours remaining, 211.574219 MB of memory in use. ENERGY: 3449000 609.3257 1764.2637 1722.0397 101.7818 -212232.0707 18025.1901 0.0000 0.0000 34576.3698 -155433.0998 299.8642 -190009.4697 -155336.1163 298.8560 -134.3545 -103.7319 561746.2434 4.1959 4.1486 PRESSURE: 3450000 -25.5256 17.0359 -161.543 17.0353 74.2898 -250.063 -161.542 -250.064 89.6643 GPRESSURE: 3450000 56.8746 25.5266 -76.6569 124.081 80.1141 -261.424 -181.627 -274.852 101.413 PRESSAVG: 3450000 -13.7925 26.7812 -12.7321 26.7813 53.4155 8.92728 -12.7321 8.92726 -23.5014 GPRESSAVG: 3450000 -13.6979 26.5387 -13.1413 27.0942 53.2224 8.97865 -12.212 8.36084 -23.2903 TIMING: 3450000 CPU: 8998.94, 0.00256568/step Wall: 8998.94, 0.00256568/step, 4.6681 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: 3450000 590.3627 1734.0730 1720.1283 96.4701 -212635.0588 18442.0567 0.0000 0.0000 34536.2184 -155515.7496 299.5160 -190051.9680 -155425.6792 298.4675 46.1428 79.4672 561967.8248 5.3738 5.4114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3450000 WRITING COORDINATES TO DCD FILE MD.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 453.269 111.934 -34.7057 111.933 206.802 8.57683 -34.7051 8.57655 70.2706 GPRESSURE: 3451000 496.066 125.939 -140.903 34.4306 252.446 -26.9447 -45.2519 -6.63071 88.6675 PRESSAVG: 3451000 -20.6882 -0.285387 -15.0653 -0.285376 6.98284 10.6822 -15.0653 10.6822 3.85846 GPRESSAVG: 3451000 -20.7526 -0.346559 -14.8669 -0.351932 6.77708 10.3858 -15.5744 10.7507 4.09965 TIMING: 3451000 CPU: 9004.33, 0.00539413/step Wall: 9004.33, 0.00539413/step, 9.81282 hours remaining, 211.769531 MB of memory in use. ENERGY: 3451000 599.5397 1821.0381 1717.0539 99.6522 -212809.8754 18640.2929 0.0000 0.0000 34654.7848 -155277.5137 300.5443 -189932.2985 -155188.4589 299.0847 243.4473 279.0599 560634.6313 -3.2823 -3.2920 PRESSURE: 3452000 -218.693 18.7871 -45.7033 18.7874 -112.329 -128.079 -45.7037 -128.08 -48.6381 GPRESSURE: 3452000 -177.311 107.698 -84.5764 -95.8384 -147.957 -125.416 -81.6981 -143.848 49.3879 PRESSAVG: 3452000 -14.0243 7.9764 34.1939 7.9764 15.8492 25.4102 34.1939 25.4102 3.6986 GPRESSAVG: 3452000 -14.0089 8.21215 34.1874 7.41542 15.7406 25.4534 34.2576 25.4897 3.8742 TIMING: 3452000 CPU: 9006.89, 0.00255484/step Wall: 9006.89, 0.00255484/step, 4.64697 hours remaining, 211.769531 MB of memory in use. ENERGY: 3452000 587.7585 1812.8693 1733.6595 98.4210 -212296.8682 18049.0325 0.0000 0.0000 34413.3260 -155601.8014 298.4502 -190015.1275 -155509.9720 298.8205 -126.5536 -91.9599 561208.3056 1.8412 1.8686 LDB: ============= START OF LOAD BALANCING ============== 9010.92 LDB: ============== END OF LOAD BALANCING =============== 9010.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9010.92 LDB: ============= START OF LOAD BALANCING ============== 9011.18 LDB: Largest compute 5795 load 0.025050 is 21.0% of average load 0.119009 LDB: Average compute 0.001347 is 1.1% of average load 0.119009 LDB: TIME 9011.18 LOAD: AVG 0.119009 MAX 0.164469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.863 MB LDB: TIME 9011.18 LOAD: AVG 0.119009 MAX 0.164469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.863 MB LDB: TIME 9011.18 LOAD: AVG 0.119009 MAX 0.164469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.863 MB LDB: ============== END OF LOAD BALANCING =============== 9011.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9011.19 PRESSURE: 3453000 -265.695 60.6758 117.625 60.6771 -267.264 9.46269 117.625 9.46372 -154.18 GPRESSURE: 3453000 -240.607 48.6276 72.3532 100.458 -229.919 -34.3403 164.305 -2.30006 -125.934 PRESSAVG: 3453000 27.4207 1.49762 1.86418 1.49761 -48.6759 -16.0271 1.86416 -16.0271 34.808 GPRESSAVG: 3453000 27.3359 1.39832 1.65103 1.98266 -48.3974 -15.8643 2.16258 -16.2179 34.5152 TIMING: 3453000 CPU: 9009.46, 0.00256985/step Wall: 9009.46, 0.00256985/step, 4.67355 hours remaining, 211.515625 MB of memory in use. ENERGY: 3453000 599.2702 1770.6707 1713.6165 118.2997 -212198.3852 17935.2787 0.0000 0.0000 34210.9687 -155850.2807 296.6953 -190061.2495 -155756.2227 298.4678 -229.0461 -198.8201 561459.4876 4.5176 4.4846 PRESSURE: 3454000 123.63 -1.71156 -61.438 -1.7113 2.98265 36.8433 -61.4382 36.8444 8.82553 GPRESSURE: 3454000 126.202 -4.07936 -109.721 40.3552 55.223 150.931 2.25806 -62.2207 48.8072 PRESSAVG: 3454000 -23.8359 3.08273 -15.2611 3.08273 13.6695 -17.0242 -15.2611 -17.0242 -10.4146 GPRESSAVG: 3454000 -23.9486 2.96035 -14.975 3.34981 13.6403 -17.1534 -15.3411 -17.0505 -10.4761 TIMING: 3454000 CPU: 9012.01, 0.0025582/step Wall: 9012.01, 0.0025582/step, 4.65166 hours remaining, 211.515625 MB of memory in use. ENERGY: 3454000 576.1496 1786.2658 1729.6286 99.0089 -212645.4155 18465.1187 0.0000 0.0000 34269.9710 -155719.2730 297.2070 -189989.2440 -155626.4815 297.6907 45.1462 76.7440 561307.1484 -6.8603 -6.9281 WRITING COORDINATES TO DCD FILE MD.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: 3455000 -5.57298 -18.3133 -118.136 -18.3131 -119.913 -11.4065 -118.135 -11.4058 -45.2068 GPRESSURE: 3455000 24.5206 22.1852 -158.076 95.0761 -81.6667 -86.034 -99.4492 44.1362 -28.0868 PRESSAVG: 3455000 -25.764 -25.3208 -17.4891 -25.3208 53.9075 -5.93273 -17.4891 -5.93275 -40.2084 GPRESSAVG: 3455000 -25.536 -24.9806 -17.7317 -25.6057 53.7188 -5.95307 -17.5509 -5.88025 -40.5452 TIMING: 3455000 CPU: 9014.6, 0.00258352/step Wall: 9014.6, 0.00258352/step, 4.69698 hours remaining, 211.515625 MB of memory in use. ENERGY: 3455000 589.3679 1727.2451 1753.6304 107.4273 -211900.4795 18025.5570 0.0000 0.0000 34321.3331 -155375.9186 297.6524 -189697.2517 -155279.6086 298.7414 -56.8978 -28.4110 561846.5359 -4.0216 -4.1208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3455000 PRESSURE: 3456000 -100.54 -143.084 -52.8849 -143.084 -125.595 41.0146 -52.885 41.0155 -165.733 GPRESSURE: 3456000 -100.882 -151.717 -94.5331 -113.323 -56.2563 13.5417 -74.8529 70.131 -143.392 PRESSAVG: 3456000 9.8098 9.45005 -24.6923 9.45005 26.8525 9.3535 -24.6923 9.35347 -48.7123 GPRESSAVG: 3456000 9.737 9.42363 -24.7993 9.2525 26.9511 9.41077 -24.4381 9.55315 -48.5551 TIMING: 3456000 CPU: 9017.17, 0.00256976/step Wall: 9017.17, 0.00256976/step, 4.67124 hours remaining, 211.515625 MB of memory in use. ENERGY: 3456000 599.7914 1807.2358 1736.6825 97.1855 -212264.5507 18093.0891 0.0000 0.0000 34480.8969 -155449.6695 299.0362 -189930.5663 -155354.7376 298.9781 -130.6230 -100.1765 563102.2272 -4.0166 -3.9557 LDB: ============= START OF LOAD BALANCING ============== 9021.2 LDB: ============== END OF LOAD BALANCING =============== 9021.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9021.21 LDB: ============= START OF LOAD BALANCING ============== 9021.46 LDB: Largest compute 5795 load 0.025531 is 21.4% of average load 0.119078 LDB: Average compute 0.001347 is 1.1% of average load 0.119078 LDB: TIME 9021.47 LOAD: AVG 0.119078 MAX 0.163635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 9021.47 LOAD: AVG 0.119078 MAX 0.163635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: TIME 9021.47 LOAD: AVG 0.119078 MAX 0.163635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: ============== END OF LOAD BALANCING =============== 9021.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9021.47 PRESSURE: 3457000 -67.4047 52.247 63.2734 52.2461 16.9682 148.118 63.2738 148.118 -434.096 GPRESSURE: 3457000 -43.6255 73.9061 41.988 89.8256 13.8711 187.764 75.5964 99.6888 -353.333 PRESSAVG: 3457000 -23.4633 10.2298 -10.2523 10.2298 32.8988 -9.72374 -10.2524 -9.72371 15.3908 GPRESSAVG: 3457000 -23.5702 10.0771 -10.0903 10.47 32.8935 -9.74656 -10.4066 -9.77066 15.5741 TIMING: 3457000 CPU: 9019.76, 0.0025884/step Wall: 9019.76, 0.0025884/step, 4.70442 hours remaining, 212.289062 MB of memory in use. ENERGY: 3457000 620.7837 1779.1541 1746.3873 89.8518 -212169.5860 18069.2082 0.0000 0.0000 34305.4574 -155558.7436 297.5147 -189864.2009 -155465.3837 298.7561 -161.5108 -127.6958 561005.5538 8.2754 8.2991 PRESSURE: 3458000 -192.43 -39.7391 -18.6292 -39.7379 198.995 -151.438 -18.6288 -151.437 -92.5088 GPRESSURE: 3458000 -137.456 -6.32657 -7.20597 -33.7197 205.078 -167.402 113.857 -179.125 -53.1521 PRESSAVG: 3458000 -2.6034 6.28036 -31.6506 6.28036 -24.4673 0.981422 -31.6506 0.981436 26.2539 GPRESSAVG: 3458000 -2.40698 6.66772 -31.2565 5.83675 -24.6702 0.824739 -31.914 0.929202 26.142 TIMING: 3458000 CPU: 9022.33, 0.00257295/step Wall: 9022.33, 0.00257295/step, 4.67562 hours remaining, 212.289062 MB of memory in use. ENERGY: 3458000 598.9697 1820.4629 1728.6384 98.1502 -212133.5930 18063.5973 0.0000 0.0000 34565.9037 -155257.8709 299.7734 -189823.7746 -155160.6638 298.8122 -28.6480 4.8232 561636.6333 -0.2723 -0.3117 PRESSURE: 3459000 -257.006 94.8897 71.4695 94.8888 -213.869 51.9892 71.4699 51.9893 -169.968 GPRESSURE: 3459000 -200.344 155.783 35.1438 82.2805 -192.714 86.5573 92.5513 23.4879 -146.147 PRESSAVG: 3459000 -6.32505 -13.0685 -31.1599 -13.0685 28.4035 3.81035 -31.1599 3.81041 -23.3955 GPRESSAVG: 3459000 -6.30871 -13.444 -31.6991 -12.8156 28.5211 4.17532 -30.9026 3.45224 -23.6624 TIMING: 3459000 CPU: 9024.89, 0.00256197/step Wall: 9024.89, 0.00256197/step, 4.65495 hours remaining, 212.289062 MB of memory in use. ENERGY: 3459000 622.3711 1839.9101 1730.2247 98.2151 -211725.0708 17704.0524 0.0000 0.0000 34425.7058 -155304.5916 298.5576 -189730.2973 -155211.3478 299.6394 -213.6142 -179.7350 561779.9976 -0.4390 -0.4833 PRESSURE: 3460000 6.32209 232.168 -134.682 232.168 91.5721 -72.0818 -134.683 -72.0824 172.142 GPRESSURE: 3460000 49.8888 221.681 -154.202 259.396 159.614 -7.7354 -93.3778 -69.8607 153.925 PRESSAVG: 3460000 -6.95061 -3.44535 -25.8346 -3.44532 22.5315 36.5936 -25.8347 36.5935 -29.9532 GPRESSAVG: 3460000 -7.4378 -3.26412 -25.8881 -3.45879 22.4658 36.2216 -25.4891 37.0519 -29.7831 TIMING: 3460000 CPU: 9027.46, 0.0025704/step Wall: 9027.46, 0.0025704/step, 4.66956 hours remaining, 212.289062 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: 3460000 600.7498 1776.9715 1751.3973 104.0050 -212515.3490 18380.6543 0.0000 0.0000 34210.3188 -155691.2524 296.6896 -189901.5711 -155597.9930 298.7454 90.0121 121.1427 561148.4847 -4.7908 -4.9184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3460000 WRITING COORDINATES TO DCD FILE MD.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 ============== 9032.02 LDB: ============== END OF LOAD BALANCING =============== 9032.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9032.02 LDB: ============= START OF LOAD BALANCING ============== 9032.28 LDB: Largest compute 5795 load 0.024773 is 20.8% of average load 0.119081 LDB: Average compute 0.001342 is 1.1% of average load 0.119081 LDB: TIME 9032.28 LOAD: AVG 0.119081 MAX 0.163464 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 9032.28 LOAD: AVG 0.119081 MAX 0.163464 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: TIME 9032.28 LOAD: AVG 0.119081 MAX 0.163464 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9032.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 9032.29 Info: useSync: 0 useProxySync: 0 PRESSURE: 3461000 33.366 64.5628 79.9246 64.5644 -211.173 -25.2267 79.9247 -25.227 -316.423 GPRESSURE: 3461000 75.6319 138.673 -64.1286 49.3968 -234.225 -15.4681 145.388 11.8198 -232.028 PRESSAVG: 3461000 48.1303 0.781301 -52.019 0.781295 -32.1534 -0.855759 -52.0191 -0.855806 -13.2515 GPRESSAVG: 3461000 48.5176 0.621107 -51.4585 0.776261 -32.3096 -0.771202 -52.2255 -1.25375 -13.4714 TIMING: 3461000 CPU: 9030.56, 0.00309939/step Wall: 9030.56, 0.00309939/step, 5.62971 hours remaining, 212.027344 MB of memory in use. ENERGY: 3461000 610.5413 1784.3567 1714.4507 108.5521 -212210.5597 18029.8478 0.0000 0.0000 34658.2934 -155304.5177 300.5747 -189962.8111 -155211.9940 299.2807 -164.7434 -130.2072 561475.5727 0.9085 0.9122 PRESSURE: 3462000 -110.217 144.272 18.6848 144.273 142.407 -10.5265 18.6852 -10.5273 216.601 GPRESSURE: 3462000 -36.7836 116.517 -28.5421 159.602 160.022 17.1348 62.5105 -45.9251 227.969 PRESSAVG: 3462000 -9.56728 7.66275 0.0848457 7.66275 24.2236 9.23072 0.0848367 9.23074 -6.27923 GPRESSAVG: 3462000 -9.14091 7.4062 -0.342706 8.0574 24.2405 9.58351 -0.0411521 9.08922 -6.51901 TIMING: 3462000 CPU: 9033.12, 0.00256212/step Wall: 9033.12, 0.00256212/step, 4.65309 hours remaining, 212.230469 MB of memory in use. ENERGY: 3462000 612.6883 1783.1269 1713.0076 109.8770 -212482.2863 18220.4643 0.0000 0.0000 34485.7282 -155557.3941 299.0781 -190043.1223 -155463.9105 299.0018 82.9305 117.0692 558983.9379 2.7924 2.8602 PRESSURE: 3463000 -103.987 -66.729 -89.1155 -66.7288 -282.481 27.1683 -89.1155 27.1678 -114.435 GPRESSURE: 3463000 -62.0106 -38.0564 -65.368 -131.192 -290.405 -15.7391 -47.4265 42.013 -63.3694 PRESSAVG: 3463000 -6.53271 -4.82099 9.98475 -4.82102 -26.0412 33.5557 9.98474 33.5556 49.0758 GPRESSAVG: 3463000 -6.51037 -4.95349 10.0908 -4.74544 -26.164 33.5157 10.099 33.5862 49.1189 TIMING: 3463000 CPU: 9035.69, 0.00257015/step Wall: 9035.69, 0.00257015/step, 4.66696 hours remaining, 212.230469 MB of memory in use. ENERGY: 3463000 641.0275 1784.2109 1736.8167 101.9888 -212109.0655 18107.6657 0.0000 0.0000 34380.4931 -155356.8627 298.1655 -189737.3558 -155259.1631 298.8197 -166.9674 -138.5951 561872.8139 5.5006 5.4815 PRESSURE: 3464000 -68.7894 -19.3749 -138.114 -19.3741 -149.401 50.1986 -138.114 50.2007 -160.052 GPRESSURE: 3464000 -83.4674 -43.3848 -172.636 35.5349 -44.0101 61.0022 -136.824 93.6962 -153.981 PRESSAVG: 3464000 54.1498 6.71192 10.7279 6.71192 -38.7662 -14.9036 10.7279 -14.9036 0.00098151 GPRESSAVG: 3464000 53.6246 6.96436 10.4455 6.28661 -38.591 -15.736 10.4814 -14.6956 -0.0793583 TIMING: 3464000 CPU: 9038.26, 0.00256692/step Wall: 9038.26, 0.00256692/step, 4.66039 hours remaining, 212.230469 MB of memory in use. ENERGY: 3464000 609.5792 1803.7073 1738.2199 95.4436 -211956.9918 18014.7364 0.0000 0.0000 34471.7328 -155223.5726 298.9567 -189695.3054 -155139.7874 299.2704 -126.0809 -93.8195 561869.4469 5.1282 4.9848 LDB: ============= START OF LOAD BALANCING ============== 9042.3 LDB: ============== END OF LOAD BALANCING =============== 9042.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9042.3 LDB: ============= START OF LOAD BALANCING ============== 9042.55 LDB: Largest compute 5795 load 0.024385 is 20.5% of average load 0.119004 LDB: Average compute 0.001340 is 1.1% of average load 0.119004 LDB: TIME 9042.56 LOAD: AVG 0.119004 MAX 0.163853 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.586 MB LDB: TIME 9042.56 LOAD: AVG 0.119004 MAX 0.163853 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: TIME 9042.56 LOAD: AVG 0.119004 MAX 0.163853 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: ============== END OF LOAD BALANCING =============== 9042.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9042.56 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3465000 WRITING COORDINATES TO RESTART FILE AT STEP 3465000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3465000 -241.207 -83.9143 121.606 -83.9138 139.448 -78.7998 121.607 -78.798 204.909 GPRESSURE: 3465000 -200.02 -117.834 205.297 -65.4212 137.149 -115.368 63.5989 -19.047 260.818 PRESSAVG: 3465000 -10.53 18.5117 -15.09 18.5117 6.05924 -22.1971 -15.09 -22.197 -15.6413 GPRESSAVG: 3465000 -10.2806 18.8772 -14.6054 18.3306 6.11297 -21.863 -15.4216 -22.5312 -15.8862 TIMING: 3465000 CPU: 9040.86, 0.00259532/step Wall: 9040.86, 0.00259532/step, 4.71122 hours remaining, 210.234375 MB of memory in use. ENERGY: 3465000 604.7645 1807.2121 1717.1330 98.2402 -212628.8373 18293.2029 0.0000 0.0000 34555.5810 -155552.7036 299.6839 -190108.2846 -155458.2379 299.6238 34.3832 65.9822 560754.2722 -6.7040 -6.6846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3465000 WRITING VELOCITIES TO RESTART FILE AT STEP 3465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3466000 188.908 81.3563 122.764 81.3559 25.0658 -43.8162 122.764 -43.8162 11.5048 GPRESSURE: 3466000 253.082 30.891 27.0893 55.5468 59.6758 -94.4412 190.625 -36.2119 -5.40938 PRESSAVG: 3466000 13.0439 36.5491 -9.94957 36.5491 -15.5382 -9.87263 -9.94958 -9.87257 7.89609 GPRESSAVG: 3466000 12.931 36.4329 -10.2189 36.8504 -15.5108 -9.63098 -9.44501 -9.8531 7.92924 TIMING: 3466000 CPU: 9043.44, 0.0025812/step Wall: 9043.44, 0.0025812/step, 4.68487 hours remaining, 210.234375 MB of memory in use. ENERGY: 3466000 617.6930 1790.7414 1724.2588 103.4642 -212927.7292 18598.1446 0.0000 0.0000 34475.5073 -155617.9199 298.9895 -190093.4272 -155523.3120 298.8449 75.1594 102.4495 561609.2266 1.8006 1.7831 PRESSURE: 3467000 139.85 140.306 149.505 140.306 -165.456 -89.1381 149.506 -89.1391 180.083 GPRESSURE: 3467000 150.558 192.408 30.7348 91.4783 -87.3958 -103.077 103.006 -109.349 195.091 PRESSAVG: 3467000 34.9536 -26.6784 28.2568 -26.6784 -24.7008 -10.8833 28.2568 -10.8832 -7.16104 GPRESSAVG: 3467000 34.9744 -26.9905 28.6051 -25.9897 -24.5653 -11.322 28.0352 -10.3741 -7.09835 TIMING: 3467000 CPU: 9046.01, 0.0025684/step Wall: 9046.01, 0.0025684/step, 4.66093 hours remaining, 210.234375 MB of memory in use. ENERGY: 3467000 613.9547 1802.8355 1723.9762 96.2976 -212646.0845 18483.4542 0.0000 0.0000 34528.1778 -155397.3885 299.4463 -189925.5663 -155303.2465 299.2144 51.4924 86.0845 562773.5154 1.0306 1.1036 PRESSURE: 3468000 -180.084 15.6342 15.1625 15.6349 67.5342 152.126 15.1607 152.127 84.8887 GPRESSURE: 3468000 -122.569 -20.7599 -17.5406 6.32133 72.4531 100.347 0.788514 121.858 125.536 PRESSAVG: 3468000 36.0505 -28.3736 14.4373 -28.3736 -12.4893 1.05745 14.4373 1.05746 -16.3276 GPRESSAVG: 3468000 36.2149 -28.3149 14.6613 -28.8365 -12.2123 1.18782 14.5215 0.924426 -16.615 TIMING: 3468000 CPU: 9048.57, 0.00256328/step Wall: 9048.57, 0.00256328/step, 4.65093 hours remaining, 210.234375 MB of memory in use. ENERGY: 3468000 608.8698 1776.6626 1736.7404 105.3442 -212145.6050 18353.5852 0.0000 0.0000 34225.4353 -155338.9675 296.8207 -189564.4027 -155243.1061 298.8885 -9.2205 25.1401 562671.5456 2.4112 2.4626 LDB: ============= START OF LOAD BALANCING ============== 9052.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9052.6 LDB: =============== DONE WITH MIGRATION ================ 9052.61 LDB: ============= START OF LOAD BALANCING ============== 9052.86 LDB: Largest compute 5795 load 0.026258 is 22.1% of average load 0.118950 LDB: Average compute 0.001349 is 1.1% of average load 0.118950 LDB: TIME 9052.87 LOAD: AVG 0.11895 MAX 0.162238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.77 MB LDB: TIME 9052.87 LOAD: AVG 0.11895 MAX 0.162238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: TIME 9052.87 LOAD: AVG 0.11895 MAX 0.162238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9052.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9052.87 PRESSURE: 3469000 -130.699 160.108 155.754 160.109 -177.969 -20.6549 155.753 -20.6556 -39.9958 GPRESSURE: 3469000 -140.849 142.845 124.801 194.466 -123.926 -36.8373 72.2112 -45.4922 5.86869 PRESSAVG: 3469000 12.2804 -43.5687 26.676 -43.5687 -6.75178 8.96066 26.6761 8.96072 6.27003 GPRESSAVG: 3469000 12.3503 -43.1955 26.8523 -43.307 -6.83804 8.72186 26.6089 8.73463 6.04039 TIMING: 3469000 CPU: 9051.15, 0.00257845/step Wall: 9051.15, 0.00257845/step, 4.67774 hours remaining, 211.316406 MB of memory in use. ENERGY: 3469000 639.3832 1747.3707 1773.3399 100.2739 -211854.7732 17898.9139 0.0000 0.0000 34429.4559 -155266.0358 298.5901 -189695.4918 -155169.2056 299.5863 -116.2213 -86.3023 560909.1526 3.9329 3.8509 WRITING COORDINATES TO DCD FILE MD.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: 3470000 -15.6195 21.7801 74.6178 21.7797 -176.635 -212.597 74.6179 -212.597 -46.9089 GPRESSURE: 3470000 18.514 -37.5456 84.8025 92.8573 -183.196 -179.838 11.4803 -235.043 24.6292 PRESSAVG: 3470000 1.30548 -19.564 1.58538 -19.564 -1.15556 10.9372 1.5854 10.9371 9.63317 GPRESSAVG: 3470000 0.962281 -19.526 1.07405 -19.4649 -1.24042 11.2126 1.95571 10.8003 9.93303 TIMING: 3470000 CPU: 9053.73, 0.0025836/step Wall: 9053.73, 0.0025836/step, 4.68635 hours remaining, 211.515625 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: 3470000 559.2772 1781.7746 1727.0627 82.3708 -211891.3083 18024.6933 0.0000 0.0000 34277.7751 -155438.3548 297.2746 -189716.1299 -155342.0018 299.0983 -79.7212 -46.6844 562940.5336 3.2610 3.2183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3470000 PRESSURE: 3471000 -145.444 -63.9618 -86.9994 -63.9622 -183.906 -163.861 -86.9996 -163.86 -34.9653 GPRESSURE: 3471000 -127.682 -24.8333 -114.146 -63.4376 -164.832 -174.434 -133.674 -185.837 28.0858 PRESSAVG: 3471000 12.2118 26.5265 24.5692 26.5265 5.9602 34.3867 24.5692 34.3866 -17.5265 GPRESSAVG: 3471000 12.023 26.1819 24.5404 26.2848 5.86109 34.0859 24.5467 34.5441 -17.2091 TIMING: 3471000 CPU: 9056.3, 0.00257252/step Wall: 9056.3, 0.00257252/step, 4.66556 hours remaining, 211.515625 MB of memory in use. ENERGY: 3471000 630.5484 1784.3354 1739.5219 103.0316 -212640.6189 18290.0501 0.0000 0.0000 34507.1008 -155586.0307 299.2635 -190093.1314 -155497.5185 298.7607 -121.4386 -88.1427 563715.8440 0.2152 0.2250 PRESSURE: 3472000 132.429 123.41 -79.0297 123.411 55.4171 -30.8922 -79.0298 -30.8916 -103.404 GPRESSURE: 3472000 167.274 127.253 -37.2965 197.209 89.5159 -50.8052 -205.022 -92.4556 -67.5779 PRESSAVG: 3472000 -28.8932 17.3688 8.88383 17.3688 23.6522 -0.171894 8.88387 -0.171862 2.61319 GPRESSAVG: 3472000 -28.7874 17.7767 9.16803 17.4325 23.8229 -0.353568 8.55812 -0.136502 2.67794 TIMING: 3472000 CPU: 9058.87, 0.00256238/step Wall: 9058.87, 0.00256238/step, 4.64646 hours remaining, 211.515625 MB of memory in use. ENERGY: 3472000 626.7346 1762.9482 1745.9162 99.9223 -212164.3684 18229.1448 0.0000 0.0000 34252.9974 -155446.7049 297.0598 -189699.7023 -155359.7653 298.6322 28.1474 63.0708 561186.1206 -0.8759 -0.7622 LDB: ============= START OF LOAD BALANCING ============== 9062.9 LDB: ============== END OF LOAD BALANCING =============== 9062.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9062.9 LDB: ============= START OF LOAD BALANCING ============== 9063.16 LDB: Largest compute 5795 load 0.026536 is 22.3% of average load 0.119022 LDB: Average compute 0.001345 is 1.1% of average load 0.119022 LDB: TIME 9063.16 LOAD: AVG 0.119022 MAX 0.164457 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.801 MB LDB: TIME 9063.16 LOAD: AVG 0.119022 MAX 0.164457 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: TIME 9063.16 LOAD: AVG 0.119022 MAX 0.164457 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: ============== END OF LOAD BALANCING =============== 9063.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9063.17 PRESSURE: 3473000 -238.029 96.0825 -44.4838 96.0828 -230.395 8.71309 -44.4822 8.71309 -194.46 GPRESSURE: 3473000 -252.936 85.6659 -58.4908 102.223 -136.007 -12.7014 39.369 38.5042 -162.729 PRESSAVG: 3473000 11.6081 10.5147 -17.2387 10.5147 28.7111 -30.9947 -17.2387 -30.9947 -24.6658 GPRESSAVG: 3473000 11.7783 9.96796 -17.3814 10.9736 28.3605 -30.4679 -17.1024 -31.335 -24.5455 TIMING: 3473000 CPU: 9061.44, 0.00257452/step Wall: 9061.44, 0.00257452/step, 4.66775 hours remaining, 210.867188 MB of memory in use. ENERGY: 3473000 615.8590 1787.9297 1700.8091 102.2440 -211989.1524 17830.3666 0.0000 0.0000 34507.0411 -155444.9029 299.2630 -189951.9440 -155345.4941 298.7690 -220.9611 -183.8908 559970.5859 5.2178 5.1978 PRESSURE: 3474000 -48.3275 -202.266 -97.8037 -202.267 -237.117 -34.3832 -97.8044 -34.383 -197.464 GPRESSURE: 3474000 8.66434 -101.855 -61.356 -239.272 -213.167 14.9857 -64.6672 -74.4352 -179.353 PRESSAVG: 3474000 20.5335 -34.3309 8.12999 -34.3308 -47.3624 10.532 8.13001 10.532 31.2448 GPRESSAVG: 3474000 20.9135 -34.1638 8.44427 -34.2893 -47.5585 10.7525 8.04493 10.2763 31.2289 TIMING: 3474000 CPU: 9064, 0.00256364/step Wall: 9064, 0.00256364/step, 4.6473 hours remaining, 210.867188 MB of memory in use. ENERGY: 3474000 613.8621 1776.0937 1710.3385 105.8931 -211983.7645 18048.6504 0.0000 0.0000 34665.0038 -155063.9228 300.6329 -189728.9266 -154963.0384 299.4783 -160.9696 -127.9520 562665.1179 1.4719 1.5280 PRESSURE: 3475000 -129.781 52.1092 -79.5121 52.1088 -92.3328 156.132 -79.5122 156.133 -135.541 GPRESSURE: 3475000 -129.04 16.4913 -40.4702 81.9251 2.06252 121.953 -99.2156 135.516 -123.518 PRESSAVG: 3475000 11.0978 -14.9599 5.7586 -14.9599 -23.2649 -2.44237 5.75862 -2.44234 -5.47387 GPRESSAVG: 3475000 11.0698 -15.2004 5.56653 -15.0812 -22.7594 -2.47173 5.8218 -2.10843 -5.7603 TIMING: 3475000 CPU: 9066.57, 0.00256818/step Wall: 9066.57, 0.00256818/step, 4.65483 hours remaining, 210.867188 MB of memory in use. ENERGY: 3475000 583.2083 1747.2128 1731.7374 87.2254 -212486.8833 18248.0453 0.0000 0.0000 34396.5901 -155692.8640 298.3051 -190089.4542 -155595.8312 298.6160 -119.2184 -83.4985 561846.3449 -5.8803 -5.8166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3475000 WRITING COORDINATES TO DCD FILE MD.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 92.186 -124.434 -52.1088 -124.433 113.616 160.643 -52.1081 160.642 220.831 GPRESSURE: 3476000 104.113 -119.844 12.8842 -124.289 201.386 128.078 -73.0783 134.8 216.679 PRESSAVG: 3476000 2.84785 -15.7576 -16.1538 -15.7576 18.0422 -10.2093 -16.1538 -10.2094 -4.42518 GPRESSAVG: 3476000 3.00159 -16.0362 -16.3041 -15.9649 17.9896 -10.1538 -16.1954 -10.2602 -4.40416 TIMING: 3476000 CPU: 9069.25, 0.00268187/step Wall: 9069.25, 0.00268187/step, 4.86014 hours remaining, 210.867188 MB of memory in use. ENERGY: 3476000 569.4920 1756.6194 1763.2737 99.3993 -212759.2521 18651.6487 0.0000 0.0000 34322.0430 -155596.7760 297.6586 -189918.8190 -155496.4458 298.3783 142.2109 174.0593 561432.2818 5.4883 5.5290 LDB: ============= START OF LOAD BALANCING ============== 9073.29 LDB: ============== END OF LOAD BALANCING =============== 9073.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9073.29 LDB: ============= START OF LOAD BALANCING ============== 9073.55 LDB: Largest compute 5795 load 0.024666 is 20.7% of average load 0.119111 LDB: Average compute 0.001343 is 1.1% of average load 0.119111 LDB: TIME 9073.55 LOAD: AVG 0.119111 MAX 0.168602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.777 MB LDB: TIME 9073.55 LOAD: AVG 0.119111 MAX 0.168602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: TIME 9073.55 LOAD: AVG 0.119111 MAX 0.168602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: ============== END OF LOAD BALANCING =============== 9073.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9073.56 PRESSURE: 3477000 71.1994 -98.7046 2.9515 -98.7055 213.299 -7.13102 2.95058 -7.13029 -42.1115 GPRESSURE: 3477000 38.2206 -4.70953 -124.53 -120.748 287.362 65.182 35.7844 -58.5048 16.825 PRESSAVG: 3477000 -4.50756 -17.3595 23.2898 -17.3595 -12.001 25.5753 23.2898 25.5753 37.3777 GPRESSAVG: 3477000 -4.71754 -17.2212 23.4874 -17.2023 -11.9241 25.3054 23.5244 25.9646 37.3758 TIMING: 3477000 CPU: 9071.83, 0.0025809/step Wall: 9071.83, 0.0025809/step, 4.67645 hours remaining, 212.089844 MB of memory in use. ENERGY: 3477000 591.0049 1749.5741 1739.4860 91.6690 -212485.5878 18420.8527 0.0000 0.0000 34761.2557 -155131.7454 301.4676 -189893.0012 -155035.9309 299.4895 80.7957 114.1360 561097.5960 6.9564 6.9114 PRESSURE: 3478000 39.5227 -153.422 -110.729 -153.422 186.81 44.8575 -110.729 44.8569 264.322 GPRESSURE: 3478000 8.46672 -138.351 -161.97 -126.528 219.652 16.7035 -136.42 147.245 376.203 PRESSAVG: 3478000 -3.03913 -6.69228 -9.06332 -6.69226 14.742 5.1854 -9.06338 5.18539 -36.6164 GPRESSAVG: 3478000 -3.06585 -6.31879 -8.96407 -7.13405 14.79 4.93315 -9.00098 5.48177 -36.7353 TIMING: 3478000 CPU: 9074.41, 0.00257044/step Wall: 9074.41, 0.00257044/step, 4.65678 hours remaining, 212.226562 MB of memory in use. ENERGY: 3478000 606.3249 1802.1652 1726.7278 108.3104 -212798.0589 18596.2844 0.0000 0.0000 34684.7097 -155273.5364 300.8038 -189958.2461 -155176.5054 300.1101 163.5515 201.4405 561980.0613 -8.3045 -8.3371 PRESSURE: 3479000 -28.4362 13.5838 187.796 13.584 208.887 103.34 187.796 103.341 85.4299 GPRESSURE: 3479000 10.0031 -6.86819 227.068 -47.7139 243.687 78.8932 96.1216 126.213 98.2708 PRESSAVG: 3479000 -6.91762 -12.4988 -2.64917 -12.4988 41.2208 -22.5519 -2.64917 -22.5519 -41.2637 GPRESSAVG: 3479000 -7.0994 -12.612 -3.18658 -12.5104 41.2314 -22.7192 -2.40896 -22.3901 -40.7652 TIMING: 3479000 CPU: 9076.97, 0.00256685/step Wall: 9076.97, 0.00256685/step, 4.64956 hours remaining, 212.226562 MB of memory in use. ENERGY: 3479000 616.0143 1788.1694 1753.5285 104.3276 -212015.1507 18317.7008 0.0000 0.0000 34448.4929 -154986.9174 298.7552 -189435.4102 -154892.8266 299.7475 88.6270 117.3202 561838.6094 -2.3202 -2.2111 PRESSURE: 3480000 88.8302 -28.842 216.691 -28.8413 -13.3122 -11.8672 216.691 -11.8662 93.3416 GPRESSURE: 3480000 121.701 -131.522 152.849 7.33292 0.310486 -8.84238 249.547 36.6066 144.279 PRESSAVG: 3480000 14.5585 15.8617 2.61694 15.8616 6.10167 -2.08747 2.61694 -2.08748 -11.4833 GPRESSAVG: 3480000 14.9915 15.5926 3.181 15.5705 5.87269 -2.00979 2.22484 -2.32843 -11.4776 TIMING: 3480000 CPU: 9079.54, 0.00256926/step Wall: 9079.54, 0.00256926/step, 4.65321 hours remaining, 212.226562 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: 3480000 565.2549 1832.7615 1726.3017 89.8277 -212034.9304 18266.6549 0.0000 0.0000 34645.6778 -154908.4520 300.4653 -189554.1298 -154805.6796 299.8472 56.2865 88.7636 561524.0232 3.0589 3.1289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3480000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3480000 WRITING COORDINATES TO RESTART FILE AT STEP 3480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9083.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9083.6 LDB: =============== DONE WITH MIGRATION ================ 9083.6 LDB: ============= START OF LOAD BALANCING ============== 9083.86 LDB: Largest compute 5795 load 0.023668 is 19.9% of average load 0.119082 LDB: Average compute 0.001345 is 1.1% of average load 0.119082 LDB: TIME 9083.86 LOAD: AVG 0.119082 MAX 0.166009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.801 MB LDB: TIME 9083.86 LOAD: AVG 0.119082 MAX 0.166009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 9083.86 LOAD: AVG 0.119082 MAX 0.166009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 9083.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 9083.87 Info: useSync: 0 useProxySync: 0 PRESSURE: 3481000 -79.2302 89.9763 148.283 89.9761 -82.2997 -21.0802 148.283 -21.0787 -72.5628 GPRESSURE: 3481000 -48.6503 112.604 196.252 81.5278 -28.6426 -88.8334 55.9383 79.3605 -62.711 PRESSAVG: 3481000 -0.956276 -11.6485 26.8883 -11.6485 -26.3932 -20.2504 26.8883 -20.2504 32.8625 GPRESSAVG: 3481000 -1.18022 -11.8653 26.6665 -11.0755 -26.2766 -20.172 27.261 -19.9561 32.8429 TIMING: 3481000 CPU: 9082.15, 0.00260783/step Wall: 9082.15, 0.00260783/step, 4.72234 hours remaining, 212.285156 MB of memory in use. ENERGY: 3481000 572.2248 1758.6179 1702.6835 97.0056 -212110.8913 18036.5892 0.0000 0.0000 34798.2505 -155145.5198 301.7885 -189943.7702 -155049.9396 299.9853 -78.0309 -46.6680 562398.4913 1.8377 1.7953 PRESSURE: 3482000 -273.449 55.9161 -64.7221 55.9167 -45.7582 -48.5356 -64.7215 -48.5373 29.7775 GPRESSURE: 3482000 -246.617 33.9468 -18.4889 123.935 30.3964 -78.6413 -52.7114 34.2445 30.4808 PRESSAVG: 3482000 -24.5416 -10.9276 33.263 -10.9276 27.6995 -6.15513 33.263 -6.15514 5.09174 GPRESSAVG: 3482000 -24.5962 -10.7222 33.5663 -10.9848 27.6664 -6.28064 33.0232 -6.27871 5.11799 TIMING: 3482000 CPU: 9084.73, 0.00258132/step Wall: 9084.73, 0.00258132/step, 4.67363 hours remaining, 212.285156 MB of memory in use. ENERGY: 3482000 643.3542 1761.4110 1711.8849 92.0391 -211864.8386 17981.0931 0.0000 0.0000 34418.3217 -155256.7345 298.4935 -189675.0562 -155162.6410 300.0835 -96.4765 -61.9133 561464.9862 2.7499 2.7294 PRESSURE: 3483000 -235.169 57.6626 -139.517 57.661 12.509 46.0961 -139.517 46.0963 135.133 GPRESSURE: 3483000 -149.819 91.529 -188.7 57.5807 19.0615 55.4539 -149.903 110.001 153.023 PRESSAVG: 3483000 -13.0105 17.0432 -0.680525 17.0432 23.4995 -21.672 -0.680519 -21.672 -13.1039 GPRESSAVG: 3483000 -12.9517 17.1139 -1.11112 16.7451 23.5927 -21.7059 -0.289222 -21.7007 -13.1168 TIMING: 3483000 CPU: 9087.3, 0.00256608/step Wall: 9087.3, 0.00256608/step, 4.64532 hours remaining, 212.285156 MB of memory in use. ENERGY: 3483000 584.9815 1779.0790 1721.1936 98.7508 -212068.1993 18046.3912 0.0000 0.0000 34623.2016 -155214.6016 300.2704 -189837.8031 -155124.6208 299.8378 -29.1758 7.4221 561714.5463 -0.8716 -0.8253 PRESSURE: 3484000 -34.6924 -42.5089 -90.3421 -42.5091 209.567 113.863 -90.3421 113.862 10.4017 GPRESSURE: 3484000 21.7077 -17.0784 -29.9639 -8.52898 155.689 92.8659 -58.1076 91.8464 108.269 PRESSAVG: 3484000 -23.471 -5.11278 -20.0868 -5.1128 -8.88456 2.43999 -20.0868 2.44001 30.2115 GPRESSAVG: 3484000 -23.1968 -5.28386 -20.0115 -4.73408 -9.17378 2.55218 -20.4299 2.45642 30.3886 TIMING: 3484000 CPU: 9089.87, 0.00257134/step Wall: 9089.87, 0.00257134/step, 4.65413 hours remaining, 212.285156 MB of memory in use. ENERGY: 3484000 598.1299 1797.3121 1724.3411 95.8819 -212233.3537 18276.0124 0.0000 0.0000 34633.2606 -155108.4157 300.3576 -189741.6763 -155018.8255 299.8911 61.7588 95.2220 562061.2763 -0.7147 -0.6607 LDB: ============= START OF LOAD BALANCING ============== 9093.91 LDB: ============== END OF LOAD BALANCING =============== 9093.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9093.91 LDB: ============= START OF LOAD BALANCING ============== 9094.17 LDB: Largest compute 5795 load 0.025150 is 21.1% of average load 0.118988 LDB: Average compute 0.001352 is 1.1% of average load 0.118988 LDB: TIME 9094.17 LOAD: AVG 0.118988 MAX 0.164011 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.699 MB LDB: TIME 9094.17 LOAD: AVG 0.118988 MAX 0.164011 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: TIME 9094.17 LOAD: AVG 0.118988 MAX 0.164011 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9094.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9094.18 PRESSURE: 3485000 144.513 -37.1955 -151.259 -37.1958 106.623 -16.3705 -151.259 -16.3703 203.86 GPRESSURE: 3485000 136.904 39.3737 -214.751 -36.8298 105.275 -51.8619 -144.184 -17.2536 317.228 PRESSAVG: 3485000 -18.39 2.29949 -20.485 2.29949 3.557 -5.61449 -20.485 -5.6145 30.2063 GPRESSAVG: 3485000 -18.5113 2.21225 -20.0948 2.28548 3.49204 -5.35933 -20.3584 -5.6401 30.249 TIMING: 3485000 CPU: 9092.46, 0.00258895/step Wall: 9092.46, 0.00258895/step, 4.68528 hours remaining, 210.937500 MB of memory in use. ENERGY: 3485000 601.9693 1780.1358 1754.4213 94.6843 -212219.2198 18454.2650 0.0000 0.0000 34669.2502 -154864.4939 300.6697 -189533.7441 -154769.4669 300.4571 151.6653 186.4686 559897.3926 5.1244 5.0766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3485000 WRITING COORDINATES TO DCD FILE MD.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 67.6917 -7.50125 -110.478 -7.50078 9.17016 -55.3418 -110.477 -55.3425 124.216 GPRESSURE: 3486000 105.853 68.7982 6.68981 -56.7601 78.3641 -64.5536 -140.807 -47.562 128.031 PRESSAVG: 3486000 13.8175 31.4491 3.97912 31.4491 -0.601786 -9.86766 3.97913 -9.86768 1.58149 GPRESSAVG: 3486000 13.8387 31.5133 3.75615 31.3603 -0.630302 -9.85659 4.12217 -10.2865 1.47065 TIMING: 3486000 CPU: 9095.65, 0.00319808/step Wall: 9095.65, 0.00319808/step, 5.78675 hours remaining, 211.062500 MB of memory in use. ENERGY: 3486000 605.2933 1800.5385 1742.2657 103.5886 -212201.5823 18342.7348 0.0000 0.0000 34577.4740 -155029.6874 299.8738 -189607.1614 -154935.3738 300.5484 67.0260 104.0826 562875.4907 4.9324 4.8930 PRESSURE: 3487000 -203.511 -88.6084 -36.9662 -88.6086 -373.038 -6.49861 -36.9668 -6.49883 39.8738 GPRESSURE: 3487000 -144.016 -57.858 -31.874 -53.7528 -370.717 14.7353 -11.371 0.431821 86.4486 PRESSAVG: 3487000 24.5064 10.3788 13.6823 10.3788 -23.5764 16.398 13.6823 16.398 -16.4735 GPRESSAVG: 3487000 24.5821 10.6313 13.6204 10.1906 -23.6523 15.994 13.9485 16.8265 -16.4634 TIMING: 3487000 CPU: 9098.23, 0.00257306/step Wall: 9098.23, 0.00257306/step, 4.65509 hours remaining, 211.062500 MB of memory in use. ENERGY: 3487000 580.8042 1804.2426 1751.8157 97.9112 -211741.9969 17775.8658 0.0000 0.0000 34484.5996 -155246.7577 299.0683 -189731.3574 -155150.7949 300.6158 -178.8917 -142.7612 561574.7001 -5.1812 -5.1779 PRESSURE: 3488000 -63.4599 -0.654666 123.804 -0.654997 -56.5984 -58.3439 123.803 -58.3445 42.6196 GPRESSURE: 3488000 -45.0161 -10.1298 94.4296 -126.173 -10.4019 -26.5414 52.1089 -52.5628 72.3102 PRESSAVG: 3488000 19.8112 -29.356 -21.124 -29.356 -25.5928 2.15136 -21.1239 2.15137 5.95527 GPRESSAVG: 3488000 19.849 -29.8479 -21.2396 -28.766 -25.5042 2.37958 -21.0759 2.22634 5.76981 TIMING: 3488000 CPU: 9100.81, 0.00258222/step Wall: 9100.81, 0.00258222/step, 4.67095 hours remaining, 211.062500 MB of memory in use. ENERGY: 3488000 586.0402 1780.8192 1743.0090 104.2055 -211991.1936 18152.5122 0.0000 0.0000 34467.7512 -155156.8563 298.9222 -189624.6075 -155068.0908 299.6427 -25.8129 5.6307 562579.0729 0.0579 0.0382 LDB: ============= START OF LOAD BALANCING ============== 9104.85 LDB: ============== END OF LOAD BALANCING =============== 9104.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9104.85 LDB: ============= START OF LOAD BALANCING ============== 9105.11 LDB: Largest compute 5795 load 0.025633 is 21.5% of average load 0.119027 LDB: Average compute 0.001349 is 1.1% of average load 0.119027 LDB: TIME 9105.11 LOAD: AVG 0.119027 MAX 0.164053 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 9105.11 LOAD: AVG 0.119027 MAX 0.164053 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.238 MB LDB: TIME 9105.11 LOAD: AVG 0.119027 MAX 0.164053 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9105.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9105.12 PRESSURE: 3489000 120.396 -96.0328 -13.2779 -96.0334 -79.3261 -50.4458 -13.2771 -50.4451 302.558 GPRESSURE: 3489000 128.645 -80.8773 -82.9316 -86.7419 -39.663 -43.55 96.4488 6.99962 338.171 PRESSAVG: 3489000 -17.1598 -34.1662 18.1281 -34.1662 -39.4357 8.49812 18.1281 8.49815 50.6554 GPRESSAVG: 3489000 -17.5125 -34.0617 18.4095 -34.5803 -39.4227 8.31949 17.8991 8.60471 50.9119 TIMING: 3489000 CPU: 9103.4, 0.00259111/step Wall: 9103.4, 0.00259111/step, 4.68631 hours remaining, 212.796875 MB of memory in use. ENERGY: 3489000 591.1906 1750.9140 1746.3148 96.5948 -212748.2780 18482.5031 0.0000 0.0000 34522.3536 -155558.4071 299.3958 -190080.7607 -155467.6072 299.6255 114.5427 142.3844 561000.9507 -1.9801 -2.0078 WRITING COORDINATES TO DCD FILE MD.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: 3490000 150.461 -83.8562 236.213 -83.8557 207.071 -60.3526 236.215 -60.353 -82.3961 GPRESSURE: 3490000 231.446 -6.66081 191.497 -167.665 189.901 -35.1488 285.928 -100.503 -68.6754 PRESSAVG: 3490000 -3.49118 7.54281 30.8086 7.54282 -9.07441 -11.8173 30.8086 -11.8173 1.68448 GPRESSAVG: 3490000 -3.44725 8.04649 31.0561 7.2963 -9.03111 -11.8799 30.9613 -12.0048 1.59838 TIMING: 3490000 CPU: 9106.05, 0.00264521/step Wall: 9106.05, 0.00264521/step, 4.78342 hours remaining, 212.867188 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: 3490000 598.3564 1738.2235 1728.3280 86.8897 -212343.2120 18351.5508 0.0000 0.0000 34489.7663 -155350.0972 299.1131 -189839.8635 -155255.7335 299.3262 91.7120 117.5571 563628.7329 -3.6270 -3.6267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3490000 PRESSURE: 3491000 -78.5613 28.5835 47.8442 28.5832 -106.107 -50.2504 47.8428 -50.2503 -152.347 GPRESSURE: 3491000 -14.6887 67.689 62.7687 37.568 -81.1222 18.7392 -49.1292 -94.1191 -141.422 PRESSAVG: 3491000 4.67576 -13.9476 5.53106 -13.9475 -2.8689 -17.8859 5.53106 -17.8859 -6.67737 GPRESSAVG: 3491000 4.86173 -14.5419 4.81491 -13.5199 -2.57198 -17.6563 5.49503 -17.8264 -6.8192 TIMING: 3491000 CPU: 9108.62, 0.00257856/step Wall: 9108.62, 0.00257856/step, 4.66217 hours remaining, 212.867188 MB of memory in use. ENERGY: 3491000 621.5926 1759.8624 1734.7497 99.1067 -212061.1383 18027.0348 0.0000 0.0000 34630.2534 -155188.5387 300.3315 -189818.7921 -155092.3744 299.3605 -112.3384 -79.0775 562053.4444 -1.6235 -1.5098 PRESSURE: 3492000 -306.115 -84.1438 60.0388 -84.1433 -130.455 99.266 60.0401 99.266 51.8314 GPRESSURE: 3492000 -265.035 -133.528 56.0317 36.0274 -66.1891 67.6671 -1.30984 115.711 44.4784 PRESSAVG: 3492000 -11.3376 -8.92947 -3.36079 -8.92944 -15.3599 21.2962 -3.36078 21.2963 18.8736 GPRESSAVG: 3492000 -11.26 -8.72738 -2.87436 -9.31734 -15.4186 21.0975 -3.13913 21.1227 18.8261 TIMING: 3492000 CPU: 9111.2, 0.00257744/step Wall: 9111.2, 0.00257744/step, 4.65944 hours remaining, 212.867188 MB of memory in use. ENERGY: 3492000 574.3619 1797.3786 1725.4126 101.8591 -211902.3506 17990.4323 0.0000 0.0000 34778.9264 -154933.9796 301.6209 -189712.9060 -154845.8849 300.4050 -128.2465 -95.5821 563116.3223 -2.6080 -2.6175 LDB: ============= START OF LOAD BALANCING ============== 9115.24 LDB: ============== END OF LOAD BALANCING =============== 9115.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9115.24 LDB: ============= START OF LOAD BALANCING ============== 9115.5 LDB: Largest compute 5795 load 0.025319 is 21.3% of average load 0.119070 LDB: Average compute 0.001353 is 1.1% of average load 0.119070 LDB: TIME 9115.51 LOAD: AVG 0.11907 MAX 0.163179 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.09 MB LDB: TIME 9115.51 LOAD: AVG 0.11907 MAX 0.163179 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.09 MB LDB: TIME 9115.51 LOAD: AVG 0.11907 MAX 0.163179 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9115.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9115.51 PRESSURE: 3493000 90.1665 48.679 5.27081 48.678 -116.661 44.8791 5.26998 44.8764 -28.2999 GPRESSURE: 3493000 158.403 44.295 -34.7506 -4.81351 -122.388 42.613 100.07 -15.1933 11.4534 PRESSAVG: 3493000 22.1942 -20.5474 7.88866 -20.5474 -51.0607 15.0478 7.88865 15.0478 24.1229 GPRESSAVG: 3493000 22.2357 -20.1952 7.90836 -20.585 -51.0696 15.3616 7.88242 14.909 24.2867 TIMING: 3493000 CPU: 9113.79, 0.00258826/step Wall: 9113.79, 0.00258826/step, 4.67829 hours remaining, 210.347656 MB of memory in use. ENERGY: 3493000 588.7577 1776.1191 1772.8098 111.8884 -212333.8579 18105.7788 0.0000 0.0000 34800.1553 -155178.3489 301.8050 -189978.5042 -155084.8757 300.1196 -18.2648 15.8231 560603.4017 -1.5812 -1.5157 PRESSURE: 3494000 -219.576 -7.90736 -39.4613 -7.90823 -12.1383 18.723 -39.4602 18.7217 -250.127 GPRESSURE: 3494000 -129.149 -27.6041 6.87592 8.65208 -33.5942 1.00404 -109.204 48.0162 -228.961 PRESSAVG: 3494000 9.18936 23.4896 30.7721 23.4896 -0.58731 -7.13325 30.772 -7.13323 -0.96969 GPRESSAVG: 3494000 8.93069 23.2186 30.6351 23.4192 -0.505279 -7.56371 30.6567 -6.90132 -1.01164 TIMING: 3494000 CPU: 9116.37, 0.00257742/step Wall: 9116.37, 0.00257742/step, 4.65798 hours remaining, 210.347656 MB of memory in use. ENERGY: 3494000 591.6945 1767.4547 1724.3769 109.1809 -211995.7564 18069.9947 0.0000 0.0000 34433.7493 -155299.3055 298.6273 -189733.0548 -155215.1552 300.4543 -160.6137 -130.5682 560313.3882 2.5441 2.4713 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3495000 WRITING COORDINATES TO RESTART FILE AT STEP 3495000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3495000 -89.2753 111.554 25.0739 111.553 -163.947 82.0908 25.0738 82.0902 -138.957 GPRESSURE: 3495000 -69.1642 148.779 6.33376 130.068 -45.4011 52.1726 55.3798 81.8229 -184.039 PRESSAVG: 3495000 20.1727 -6.4061 -8.03819 -6.40614 -25.7189 8.08866 -8.03824 8.08859 -3.05247 GPRESSAVG: 3495000 19.9088 -6.04462 -7.61169 -6.29449 -25.633 8.32673 -8.26322 7.67708 -2.77186 TIMING: 3495000 CPU: 9118.96, 0.002589/step Wall: 9118.96, 0.002589/step, 4.67817 hours remaining, 210.347656 MB of memory in use. ENERGY: 3495000 600.3722 1784.0648 1764.2564 101.7380 -212277.4294 18101.4150 0.0000 0.0000 34290.4402 -155635.1428 297.3845 -189925.5831 -155544.6026 299.3066 -130.7263 -99.5347 562289.6752 -2.8662 -2.8320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3495000 WRITING VELOCITIES TO RESTART FILE AT STEP 3495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3496000 39.7588 -96.6532 121.156 -96.6522 228.153 -271.551 121.156 -271.551 184.258 GPRESSURE: 3496000 52.1291 -135.133 95.2662 -184.923 266.512 -261.237 47.5848 -183.067 228.393 PRESSAVG: 3496000 16.7882 -16.0757 -16.8612 -16.0757 -46.6175 -1.6246 -16.8612 -1.62465 3.23232 GPRESSAVG: 3496000 17.008 -16.2828 -17.1375 -16.4256 -46.5987 -1.48721 -16.896 -1.56071 2.84266 TIMING: 3496000 CPU: 9121.53, 0.00257704/step Wall: 9121.53, 0.00257704/step, 4.65585 hours remaining, 210.347656 MB of memory in use. ENERGY: 3496000 601.7311 1773.9233 1729.5411 110.8070 -212577.8707 18395.4375 0.0000 0.0000 34657.5387 -155308.8919 300.5681 -189966.4307 -155211.9447 298.6775 150.7230 182.3449 560796.2313 -8.8657 -8.9160 LDB: ============= START OF LOAD BALANCING ============== 9125.57 LDB: ============== END OF LOAD BALANCING =============== 9125.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9125.57 LDB: ============= START OF LOAD BALANCING ============== 9125.83 LDB: Largest compute 5795 load 0.024350 is 20.5% of average load 0.119024 LDB: Average compute 0.001351 is 1.1% of average load 0.119024 LDB: TIME 9125.83 LOAD: AVG 0.119024 MAX 0.161785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.891 MB LDB: TIME 9125.83 LOAD: AVG 0.119024 MAX 0.161785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.961 MB LDB: TIME 9125.83 LOAD: AVG 0.119024 MAX 0.161785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9125.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9125.84 PRESSURE: 3497000 149.124 61.4196 65.4048 61.42 -356.927 62.1565 65.4051 62.1562 -120.261 GPRESSURE: 3497000 176.036 54.1066 76.824 59.2978 -304.876 107.748 82.1262 -6.29967 -93.4164 PRESSAVG: 3497000 -24.7408 -18.9864 -24.2199 -18.9864 15.1453 2.23319 -24.2199 2.23321 15.6114 GPRESSAVG: 3497000 -24.9028 -19.2628 -24.6699 -18.6194 15.0014 2.25088 -24.2016 2.07916 15.8947 TIMING: 3497000 CPU: 9124.12, 0.00258429/step Wall: 9124.12, 0.00258429/step, 4.66823 hours remaining, 210.796875 MB of memory in use. ENERGY: 3497000 613.7695 1780.1160 1722.2760 109.9730 -211819.8670 18056.5692 0.0000 0.0000 34585.9445 -154951.2187 299.9472 -189537.1632 -154859.6144 299.9460 -109.3547 -74.0855 561744.6244 2.0053 1.9977 PRESSURE: 3498000 7.03649 33.4099 10.2656 33.4103 84.4435 17.2743 10.2654 17.274 -120.767 GPRESSURE: 3498000 50.7505 32.6237 -50.9953 0.944283 98.2465 -62.8545 67.1446 66.0224 -77.2998 PRESSAVG: 3498000 20.2659 -0.634256 -7.45403 -0.634244 -5.97803 8.22489 -7.45402 8.22489 5.33035 GPRESSAVG: 3498000 20.2666 -0.0669897 -7.26399 -0.799959 -5.77065 7.83768 -7.15513 8.43946 5.26337 TIMING: 3498000 CPU: 9126.69, 0.00257264/step Wall: 9126.69, 0.00257264/step, 4.64647 hours remaining, 210.796875 MB of memory in use. ENERGY: 3498000 609.5772 1784.8808 1741.8601 107.7629 -211942.6273 18277.5820 0.0000 0.0000 34432.3437 -154988.6204 298.6151 -189420.9642 -154893.6746 300.4862 -9.7622 23.8990 562287.2844 6.5394 6.5864 PRESSURE: 3499000 -122.559 -20.5759 -35.3733 -20.5751 -99.4764 84.6621 -35.3737 84.662 -124.66 GPRESSURE: 3499000 -39.4794 108.639 -41.4713 -102.833 -78.0744 129.875 -68.0705 75.8522 -124.776 PRESSAVG: 3499000 34.8 -11.9399 2.56579 -11.9399 7.93973 -5.62788 2.56579 -5.62793 -33.2489 GPRESSAVG: 3499000 34.6617 -11.8976 2.1743 -11.8532 7.94092 -5.5841 2.76134 -5.40747 -33.0652 TIMING: 3499000 CPU: 9129.26, 0.00257187/step Wall: 9129.26, 0.00257187/step, 4.64436 hours remaining, 210.796875 MB of memory in use. ENERGY: 3499000 629.1367 1818.5443 1736.9395 99.9219 -212282.5508 18269.1855 0.0000 0.0000 34378.2715 -155350.5516 298.1462 -189728.8230 -155262.9324 299.7892 -115.5654 -80.7766 562343.2174 3.1636 3.1791 PRESSURE: 3500000 -100.863 262.841 -43.8239 262.84 -88.0008 49.2642 -43.8237 49.2645 -182.529 GPRESSURE: 3500000 -88.6932 141.518 -85.1069 296.272 9.62671 25.0357 -45.7442 8.81185 -190.831 PRESSAVG: 3500000 -20.7909 4.26982 8.67048 4.26981 -29.1621 -15.1826 8.67049 -15.1826 28.5371 GPRESSAVG: 3500000 -20.6338 3.61053 9.26898 4.67337 -29.0262 -14.6488 8.50711 -15.494 28.4808 TIMING: 3500000 CPU: 9131.84, 0.00257353/step Wall: 9131.84, 0.00257353/step, 4.64666 hours remaining, 210.796875 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: 3500000 582.4464 1806.0546 1718.4826 85.8675 -211955.2169 17972.7956 0.0000 0.0000 34484.1736 -155305.3965 299.0646 -189789.5701 -155209.9649 299.1872 -123.7974 -89.9657 562559.8097 -7.1386 -7.0597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3500000 WRITING COORDINATES TO RESTART FILE AT STEP 3500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9135.89 LDB: ============== END OF LOAD BALANCING =============== 9135.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9135.9 LDB: ============= START OF LOAD BALANCING ============== 9136.15 LDB: Largest compute 5795 load 0.024697 is 20.7% of average load 0.119059 LDB: Average compute 0.001349 is 1.1% of average load 0.119059 LDB: TIME 9136.16 LOAD: AVG 0.119059 MAX 0.160254 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.371 MB LDB: TIME 9136.16 LOAD: AVG 0.119059 MAX 0.160254 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: TIME 9136.16 LOAD: AVG 0.119059 MAX 0.160254 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: ============== END OF LOAD BALANCING =============== 9136.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9136.16 PRESSURE: 3501000 139.372 -264.24 -92.9245 -264.24 -83.0319 65.0679 -92.9241 65.0684 -184.951 GPRESSURE: 3501000 145.958 -286.899 -105.325 -239.109 -9.28648 -5.32111 -58.3975 110.302 -162.993 PRESSAVG: 3501000 -14.7998 6.05432 23.6316 6.05435 5.22625 -25.5709 23.6316 -25.571 4.97318 GPRESSAVG: 3501000 -14.9529 6.38154 23.4715 5.76058 5.30012 -25.6224 23.5477 -25.4446 4.69458 TIMING: 3501000 CPU: 9134.44, 0.00260414/step Wall: 9134.44, 0.00260414/step, 4.7012 hours remaining, 212.089844 MB of memory in use. ENERGY: 3501000 576.2951 1733.3538 1752.2760 100.2665 -212346.1561 18271.8006 0.0000 0.0000 34626.3500 -155285.8141 300.2977 -189912.1641 -155191.7583 299.9509 -42.8703 -8.7737 562175.7400 -1.5334 -1.6527 PRESSURE: 3502000 -266.429 -207.715 -246.553 -207.714 -189.085 -60.5365 -246.552 -60.5359 -50.2764 GPRESSURE: 3502000 -248.738 -151.46 -173.663 -308.927 -156.543 -88.5614 -188.686 -73.2585 -3.75746 PRESSAVG: 3502000 -16.3134 0.434802 14.5721 0.434717 11.5837 9.91998 14.5721 9.92004 6.95446 GPRESSAVG: 3502000 -16.2185 0.606447 14.5316 0.580659 11.545 9.56901 14.5481 9.7911 7.21262 TIMING: 3502000 CPU: 9137.02, 0.00257944/step Wall: 9137.02, 0.00257944/step, 4.65588 hours remaining, 212.160156 MB of memory in use. ENERGY: 3502000 608.3345 1762.6901 1734.0665 101.4357 -212054.3181 18091.0818 0.0000 0.0000 34395.3545 -155361.3549 298.2944 -189756.7095 -155270.6750 299.5352 -168.5969 -136.3460 562323.0704 0.7416 0.8464 PRESSURE: 3503000 -94.171 -46.1501 8.67591 -46.15 -15.4337 1.5628 8.67645 1.56272 -74.4163 GPRESSURE: 3503000 -32.2381 1.31965 -21.4908 -55.8005 -53.1419 50.3018 8.54884 -67.6802 -0.599769 PRESSAVG: 3503000 -2.5717 2.20054 3.57493 2.20052 -37.6113 -4.23924 3.57493 -4.23921 31.8374 GPRESSAVG: 3503000 -2.53043 2.24266 3.46833 2.75197 -37.6118 -3.763 3.51756 -4.29273 31.8902 TIMING: 3503000 CPU: 9139.59, 0.00257492/step Wall: 9139.59, 0.00257492/step, 4.64701 hours remaining, 212.160156 MB of memory in use. ENERGY: 3503000 587.0890 1803.1654 1723.1382 102.9542 -212399.7177 18232.9992 0.0000 0.0000 34570.7607 -155379.6109 299.8156 -189950.3717 -155290.1653 299.2207 -61.3403 -28.6599 563063.0223 -2.7819 -2.7507 PRESSURE: 3504000 81.7619 92.2131 170.393 92.2131 -65.0142 -107.002 170.393 -107.001 -196.717 GPRESSURE: 3504000 102.548 161.947 167.127 85.054 -10.4117 -61.0905 146.511 -175.665 -173.739 PRESSAVG: 3504000 16.3088 -8.41838 -0.607028 -8.41841 -37.4246 18.8896 -0.606989 18.8896 39.7658 GPRESSAVG: 3504000 16.5845 -8.44472 -0.395983 -8.86361 -37.5589 18.4406 -0.651013 18.947 39.6837 TIMING: 3504000 CPU: 9142.17, 0.0025751/step Wall: 9142.17, 0.0025751/step, 4.64662 hours remaining, 212.160156 MB of memory in use. ENERGY: 3504000 574.0400 1783.3194 1749.1507 95.9054 -211815.8309 17933.0833 0.0000 0.0000 34552.9630 -155127.3691 299.6612 -189680.3321 -155039.7717 299.2350 -59.9899 -27.2009 560907.8034 6.2167 6.2364 LDB: ============= START OF LOAD BALANCING ============== 9146.21 LDB: ============== END OF LOAD BALANCING =============== 9146.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9146.21 LDB: ============= START OF LOAD BALANCING ============== 9146.47 LDB: Largest compute 5795 load 0.023529 is 19.7% of average load 0.119162 LDB: Average compute 0.001348 is 1.1% of average load 0.119162 LDB: TIME 9146.47 LOAD: AVG 0.119162 MAX 0.166448 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.574 MB LDB: TIME 9146.47 LOAD: AVG 0.119162 MAX 0.166448 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: TIME 9146.47 LOAD: AVG 0.119162 MAX 0.166448 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: ============== END OF LOAD BALANCING =============== 9146.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9146.48 PRESSURE: 3505000 -172.038 -106.892 -1.23298 -106.891 372.759 -3.16616 -1.23355 -3.16559 -77.8922 GPRESSURE: 3505000 -139.646 -79.3188 9.71382 -160.55 399.544 -15.2844 28.7766 -33.179 -39.3864 PRESSAVG: 3505000 19.2575 2.34143 -8.67576 2.34145 -2.09744 -16.8155 -8.67574 -16.8155 -7.95623 GPRESSAVG: 3505000 19.2146 2.21036 -8.43041 2.09018 -1.85908 -16.9864 -8.68009 -16.6877 -7.98493 TIMING: 3505000 CPU: 9144.76, 0.00259116/step Wall: 9144.76, 0.00259116/step, 4.67488 hours remaining, 211.121094 MB of memory in use. ENERGY: 3505000 587.4725 1785.8310 1729.6567 87.3334 -212619.7202 18427.6167 0.0000 0.0000 34559.7894 -155442.0206 299.7204 -190001.8100 -155350.0661 299.6355 40.9430 73.5041 561971.1004 3.0679 3.1235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3505000 WRITING COORDINATES TO DCD FILE MD.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 18.5099 -53.34 -49.758 -53.3403 335.091 -10.8282 -49.7579 -10.8273 169.475 GPRESSURE: 3506000 62.4892 -30.5355 -67.5299 -20.7612 389.798 -26.8359 -58.4494 60.2536 185.069 PRESSAVG: 3506000 -9.57907 10.988 32.1215 10.988 1.49904 -6.90344 32.1215 -6.9034 -0.236876 GPRESSAVG: 3506000 -9.42359 11.1094 31.7967 11.2348 1.44787 -7.07189 31.9043 -6.89019 -0.34084 TIMING: 3506000 CPU: 9148.09, 0.0033285/step Wall: 9148.09, 0.0033285/step, 6.00424 hours remaining, 211.246094 MB of memory in use. ENERGY: 3506000 611.1508 1760.6765 1757.6521 110.4808 -212770.2611 18667.9730 0.0000 0.0000 34426.5243 -155435.8037 298.5647 -189862.3280 -155343.1828 299.0949 174.3583 212.4520 560804.6803 -2.7723 -2.7722 PRESSURE: 3507000 -175.882 -92.0663 12.0821 -92.0652 -59.5295 57.2011 12.0817 57.2009 -216.185 GPRESSURE: 3507000 -123.589 -149.754 62.7312 -85.9837 -4.81048 7.30527 -49.6525 115.706 -216.735 PRESSAVG: 3507000 12.4441 -0.360281 0.306837 -0.3603 -12.692 -6.56887 0.306851 -6.56894 38.0129 GPRESSAVG: 3507000 12.4472 -0.269337 0.510342 -0.245117 -12.9064 -6.17615 -0.0389259 -6.58971 37.9996 TIMING: 3507000 CPU: 9150.66, 0.00257443/step Wall: 9150.66, 0.00257443/step, 4.64326 hours remaining, 211.246094 MB of memory in use. ENERGY: 3507000 606.6156 1760.0165 1743.2975 106.7253 -212201.5949 17985.5677 0.0000 0.0000 34360.2462 -155639.1261 297.9899 -189999.3724 -155548.1725 299.1450 -150.5321 -115.0446 559569.7136 12.5884 12.5135 PRESSURE: 3508000 20.0185 -42.7829 176.29 -42.7817 -44.2699 207.9 176.29 207.899 -29.5407 GPRESSURE: 3508000 11.0981 -12.37 227.994 -42.2823 25.0877 267.815 133.019 194.043 10.5792 PRESSAVG: 3508000 -2.88565 -23.4682 -1.22257 -23.4682 -23.5389 -20.7936 -1.22256 -20.7936 30.8045 GPRESSAVG: 3508000 -2.93556 -23.4306 -1.60057 -23.7805 -23.3361 -20.6091 -0.535362 -21.0946 30.7688 TIMING: 3508000 CPU: 9153.24, 0.00257608/step Wall: 9153.24, 0.00257608/step, 4.64553 hours remaining, 211.246094 MB of memory in use. ENERGY: 3508000 600.9387 1820.7743 1744.1448 97.3302 -212747.9233 18342.1693 0.0000 0.0000 34435.0913 -155707.4747 298.6390 -190142.5660 -155619.7079 298.2413 -17.9307 15.5883 561464.5357 1.4600 1.4990 LDB: ============= START OF LOAD BALANCING ============== 9157.28 LDB: ============== END OF LOAD BALANCING =============== 9157.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9157.28 LDB: ============= START OF LOAD BALANCING ============== 9157.54 LDB: Largest compute 5798 load 0.022940 is 19.3% of average load 0.119142 LDB: Average compute 0.001350 is 1.1% of average load 0.119142 LDB: TIME 9157.54 LOAD: AVG 0.119142 MAX 0.164646 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.379 MB LDB: TIME 9157.54 LOAD: AVG 0.119142 MAX 0.164646 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.379 MB LDB: TIME 9157.54 LOAD: AVG 0.119142 MAX 0.164646 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9157.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9157.55 PRESSURE: 3509000 96.1052 53.3206 143.244 53.3194 -227.963 -55.4736 143.244 -55.4743 -111.139 GPRESSURE: 3509000 127.006 10.7772 338.082 66.0333 -219.317 25.735 3.50025 -146.975 -58.1464 PRESSAVG: 3509000 36.5059 23.634 10.8036 23.6341 -34.0851 9.33883 10.8035 9.33882 22.9777 GPRESSAVG: 3509000 36.5846 23.4243 11.3196 23.9513 -34.0727 8.9757 10.7286 9.70935 23.0462 TIMING: 3509000 CPU: 9155.83, 0.00258531/step Wall: 9155.83, 0.00258531/step, 4.66145 hours remaining, 212.015625 MB of memory in use. ENERGY: 3509000 577.9340 1801.8811 1762.6059 111.2197 -213066.3620 18427.9186 0.0000 0.0000 34374.8593 -156009.9434 298.1166 -190384.8027 -155918.0591 297.6892 -80.9992 -50.1526 561665.4794 8.4662 8.5194 PRESSURE: 3510000 -238.003 95.2608 -129.665 95.2608 199.021 90.3947 -129.665 90.3958 82.5743 GPRESSURE: 3510000 -162.001 125.281 -80.7703 98.988 169.919 160.755 -124.493 44.2018 130.38 PRESSAVG: 3510000 7.53521 5.16101 -14.488 5.16103 -46.6569 11.1141 -14.488 11.1141 54.6956 GPRESSAVG: 3510000 7.55291 5.34432 -14.9359 5.24694 -46.7524 11.2731 -14.4877 11.0664 54.6496 TIMING: 3510000 CPU: 9158.4, 0.00257593/step Wall: 9158.4, 0.00257593/step, 4.64383 hours remaining, 212.015625 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: 3510000 600.8578 1852.7575 1743.0223 113.7956 -212842.4368 18388.6044 0.0000 0.0000 34400.9760 -155742.4232 298.3431 -190143.3992 -155653.2542 298.2621 14.5308 46.0994 561929.1567 5.1913 5.1500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3510000 WRITING COORDINATES TO DCD FILE MD.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 55.6375 64.4696 104.915 64.4702 -25.6544 -78.7419 104.916 -78.7414 149.131 GPRESSURE: 3511000 98.6487 94.5677 66.572 85.7772 22.4875 2.41123 69.6662 5.90885 149.827 PRESSAVG: 3511000 40.2328 19.6052 -8.24834 19.6052 -3.35378 -19.3016 -8.24836 -19.3016 -36.4933 GPRESSAVG: 3511000 40.3803 19.9417 -8.07528 19.4835 -3.29398 -19.2093 -8.18378 -19.3271 -36.7405 TIMING: 3511000 CPU: 9161.01, 0.0026086/step Wall: 9161.01, 0.0026086/step, 4.702 hours remaining, 212.015625 MB of memory in use. ENERGY: 3511000 590.3015 1802.0322 1753.3069 98.0404 -212441.3536 18356.7321 0.0000 0.0000 34470.7767 -155370.1638 298.9485 -189840.9405 -155285.4436 299.0274 59.7048 90.3212 561554.2638 0.1286 0.1153 PRESSURE: 3512000 -133.68 -55.2038 20.5716 -55.2045 -144.166 50.1703 20.5715 50.169 -236.112 GPRESSURE: 3512000 -138.857 -63.4336 -25.7704 -87.5118 -98.9115 131.424 70.4083 36.9293 -195.841 PRESSAVG: 3512000 12.7509 -8.74351 -6.31403 -8.74353 8.75212 -12.4486 -6.31405 -12.4486 1.13444 GPRESSAVG: 3512000 12.4445 -9.21392 -6.87287 -8.61417 9.21971 -12.6111 -6.44765 -12.585 1.27874 TIMING: 3512000 CPU: 9163.58, 0.00257199/step Wall: 9163.58, 0.00257199/step, 4.63529 hours remaining, 212.015625 MB of memory in use. ENERGY: 3512000 582.6604 1773.6872 1740.0948 111.0670 -211982.9916 17944.6886 0.0000 0.0000 34448.0465 -155382.7471 298.7513 -189830.7936 -155290.6601 299.1383 -171.3194 -144.5365 561698.0151 7.5458 7.6476 LDB: ============= START OF LOAD BALANCING ============== 9167.62 LDB: ============== END OF LOAD BALANCING =============== 9167.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9167.62 LDB: ============= START OF LOAD BALANCING ============== 9167.88 LDB: Largest compute 5841 load 0.021134 is 17.8% of average load 0.119060 LDB: Average compute 0.001345 is 1.1% of average load 0.119060 LDB: TIME 9167.88 LOAD: AVG 0.11906 MAX 0.1647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 9167.88 LOAD: AVG 0.11906 MAX 0.1647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 9167.88 LOAD: AVG 0.11906 MAX 0.1647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9167.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9167.89 PRESSURE: 3513000 -173.887 31.5133 -34.3678 31.5123 -75.9064 -2.15944 -34.3679 -2.15966 133.435 GPRESSURE: 3513000 -176.96 7.06985 -106.587 -12.0287 7.85328 -57.4665 -26.0722 16.7871 157.872 PRESSAVG: 3513000 -30.0928 28.6116 40.1689 28.6115 14.4483 3.69924 40.1689 3.69926 4.08941 GPRESSAVG: 3513000 -29.9777 28.801 40.2118 28.6247 14.3668 3.19414 40.2483 3.79376 3.98663 TIMING: 3513000 CPU: 9166.17, 0.00258799/step Wall: 9166.17, 0.00258799/step, 4.66341 hours remaining, 211.257812 MB of memory in use. ENERGY: 3513000 593.3597 1750.0371 1752.6271 97.5454 -212061.5494 18140.4921 0.0000 0.0000 34235.5961 -155491.8919 296.9088 -189727.4880 -155402.7185 298.9384 -38.7859 -3.7451 562814.8132 -3.8517 -3.8748 PRESSURE: 3514000 -23.8988 -5.61077 57.2464 -5.6113 12.4974 -41.3609 57.2455 -41.3629 -147.873 GPRESSURE: 3514000 24.6269 -96.9531 11.3148 65.4162 36.9274 -39.2018 119.531 -41.4238 -127.137 PRESSAVG: 3514000 -21.8099 5.03359 -9.93429 5.03358 30.2296 1.52951 -9.93424 1.52948 5.49635 GPRESSAVG: 3514000 -21.652 4.83126 -9.5147 5.37999 30.0104 1.75261 -10.0975 1.61844 5.72426 TIMING: 3514000 CPU: 9168.75, 0.00257584/step Wall: 9168.75, 0.00257584/step, 4.6408 hours remaining, 211.460938 MB of memory in use. ENERGY: 3514000 641.6424 1780.5786 1731.7188 92.5934 -212385.4590 18351.8517 0.0000 0.0000 34583.1898 -155203.8843 299.9234 -189787.0741 -155114.2417 299.4630 -53.0914 -21.8609 562322.0549 4.6387 4.6942 PRESSURE: 3515000 -211.931 174.719 104.264 174.718 -123.75 -58.8526 104.264 -58.8515 -164.378 GPRESSURE: 3515000 -198.404 115.073 84.3498 219.774 -44.7853 -77.4301 139.302 54.7774 -157.087 PRESSAVG: 3515000 39.3711 0.734974 12.2532 0.734965 -47.1392 11.8421 12.2532 11.8421 -3.69861 GPRESSAVG: 3515000 39.2073 0.851563 12.2287 0.60753 -46.5888 11.5687 12.2714 11.7976 -3.84649 TIMING: 3515000 CPU: 9171.32, 0.00257216/step Wall: 9171.32, 0.00257216/step, 4.63346 hours remaining, 211.460938 MB of memory in use. ENERGY: 3515000 578.5417 1811.0234 1709.8130 96.0318 -212146.3147 18002.0983 0.0000 0.0000 34588.4656 -155360.3408 299.9691 -189948.8064 -155259.7721 299.5380 -166.6865 -133.4255 562623.8947 -3.8222 -3.7427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3515000 WRITING COORDINATES TO DCD FILE MD.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 150.086 -106.413 198.84 -106.412 -317.296 -13.1147 198.84 -13.1148 -29.2459 GPRESSURE: 3516000 143.561 -75.665 240.296 -164.622 -289.022 21.2851 72.0498 -24.0322 45.975 PRESSAVG: 3516000 -2.60368 -19.7557 -13.4515 -19.7556 -14.0777 -21.4762 -13.4515 -21.4763 22.8173 GPRESSAVG: 3516000 -2.79952 -19.8183 -13.0747 -19.9953 -14.2915 -21.3835 -13.6839 -21.6109 22.7614 TIMING: 3516000 CPU: 9173.91, 0.00259114/step Wall: 9173.91, 0.00259114/step, 4.66694 hours remaining, 211.460938 MB of memory in use. ENERGY: 3516000 603.5250 1792.3041 1724.9213 87.6853 -211855.5381 18156.9714 0.0000 0.0000 34278.1253 -155212.0056 297.2777 -189490.1309 -155119.9544 299.4128 -65.4855 -33.1622 564071.6413 2.0453 1.8902 LDB: ============= START OF LOAD BALANCING ============== 9177.95 LDB: ============== END OF LOAD BALANCING =============== 9177.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9177.95 LDB: ============= START OF LOAD BALANCING ============== 9178.21 LDB: Largest compute 5795 load 0.021806 is 18.3% of average load 0.119055 LDB: Average compute 0.001342 is 1.1% of average load 0.119055 LDB: TIME 9178.21 LOAD: AVG 0.119055 MAX 0.167295 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 9178.21 LOAD: AVG 0.119055 MAX 0.167295 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 9178.21 LOAD: AVG 0.119055 MAX 0.167295 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: ============== END OF LOAD BALANCING =============== 9178.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9178.22 PRESSURE: 3517000 -285.682 -46.1391 -31.9528 -46.1384 1.00873 -28.4264 -31.9523 -28.4266 -152.952 GPRESSURE: 3517000 -238.845 -68.5918 -50.0309 8.4874 20.5465 6.29948 -90.3994 -119.971 -111.07 PRESSAVG: 3517000 -27.012 -15.777 -29.8261 -15.777 15.2354 5.05687 -29.8261 5.05687 8.14298 GPRESSAVG: 3517000 -26.8079 -16.2081 -30 -15.295 15.0239 5.38761 -30.2032 5.42202 7.91611 TIMING: 3517000 CPU: 9176.5, 0.00259208/step Wall: 9176.5, 0.00259208/step, 4.66791 hours remaining, 211.574219 MB of memory in use. ENERGY: 3517000 567.8868 1763.6284 1754.9726 97.7979 -212286.4275 18063.9629 0.0000 0.0000 34397.8525 -155640.3266 298.3160 -190038.1790 -155544.8277 298.9977 -145.8752 -109.7895 562628.8564 -1.2112 -1.2893 PRESSURE: 3518000 10.6459 -19.0628 98.4357 -19.0644 140.251 -140.138 98.4362 -140.137 71.9662 GPRESSURE: 3518000 39.244 -6.85006 123.765 -84.1066 151.895 -52.8701 94.3721 -154.543 125.995 PRESSAVG: 3518000 1.35468 -3.77038 -12.4038 -3.77035 10.5461 -16.7316 -12.4038 -16.7316 -12.0351 GPRESSAVG: 3518000 1.10468 -3.15141 -12.3843 -4.40524 10.5242 -16.8401 -12.0259 -16.7268 -11.7309 TIMING: 3518000 CPU: 9179.07, 0.00256939/step Wall: 9179.07, 0.00256939/step, 4.62633 hours remaining, 211.574219 MB of memory in use. ENERGY: 3518000 613.2560 1820.4909 1707.0221 100.8616 -212299.2412 18425.6787 0.0000 0.0000 34441.1072 -155190.8247 298.6911 -189631.9319 -155095.5792 298.9856 74.2877 105.7113 562421.6332 -0.0448 -0.0340 PRESSURE: 3519000 29.0548 -95.7786 -64.0782 -95.7786 89.2453 91.8842 -64.077 91.8848 -59.917 GPRESSURE: 3519000 12.4191 -110.539 -11.9758 -108.43 140.927 73.2096 -85.108 119.677 13.723 PRESSAVG: 3519000 33.0618 -4.19002 -22.6277 -4.19 -19.5329 -25.2439 -22.6277 -25.2439 -13.0523 GPRESSAVG: 3519000 33.0522 -4.67388 -22.8154 -4.11409 -19.2751 -25.1811 -22.7364 -25.4548 -13.1962 TIMING: 3519000 CPU: 9181.64, 0.00256607/step Wall: 9181.64, 0.00256607/step, 4.61963 hours remaining, 211.574219 MB of memory in use. ENERGY: 3519000 614.7034 1723.4206 1737.2387 96.2679 -212502.4621 18536.5519 0.0000 0.0000 34580.6748 -155213.6048 299.9015 -189794.2796 -155120.9134 299.6685 19.4610 55.6898 562387.6505 0.1589 0.1936 PRESSURE: 3520000 120.846 6.06881 84.6025 6.06916 143.429 -27.6502 84.6029 -27.6493 168.719 GPRESSURE: 3520000 159.176 -10.804 104.53 7.07136 225.04 -1.35427 51.8413 -163.322 142.877 PRESSAVG: 3520000 34.2136 -1.96789 0.0140453 -1.96789 -5.67233 14.6727 0.0140713 14.6726 -20.6577 GPRESSAVG: 3520000 34.1049 -1.72578 -0.212874 -1.71991 -5.62807 14.5728 0.294806 15.0892 -20.6448 TIMING: 3520000 CPU: 9184.21, 0.00257803/step Wall: 9184.21, 0.00257803/step, 4.64046 hours remaining, 211.574219 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: 3520000 591.3142 1782.4458 1736.3140 100.5670 -212702.7068 18488.3322 0.0000 0.0000 34609.3354 -155394.3983 300.1501 -190003.7337 -155301.3308 299.4748 144.3315 175.6974 561412.7041 2.6278 2.6107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3520000 WRITING COORDINATES TO DCD FILE MD.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 ============== 9188.31 LDB: ============== END OF LOAD BALANCING =============== 9188.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9188.31 LDB: ============= START OF LOAD BALANCING ============== 9188.57 LDB: Largest compute 5798 load 0.021577 is 18.1% of average load 0.119043 LDB: Average compute 0.001348 is 1.1% of average load 0.119043 LDB: TIME 9188.57 LOAD: AVG 0.119043 MAX 0.166016 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.898 MB LDB: TIME 9188.57 LOAD: AVG 0.119043 MAX 0.166016 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: TIME 9188.57 LOAD: AVG 0.119043 MAX 0.166016 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: ============== END OF LOAD BALANCING =============== 9188.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9188.58 PRESSURE: 3521000 -289.886 -21.9598 122.471 -21.9581 -151.059 70.3062 122.471 70.3057 -316.187 GPRESSURE: 3521000 -280.593 8.79191 116.025 -19.5789 -87.8149 83.3997 56.1202 -9.39659 -278.727 PRESSAVG: 3521000 10.2446 4.73665 -1.82547 4.73665 41.4191 2.92609 -1.82546 2.92608 -32.9505 GPRESSAVG: 3521000 10.3231 4.63718 -1.11708 4.63306 41.4377 3.4876 -1.98652 1.88619 -33.0827 TIMING: 3521000 CPU: 9186.86, 0.00264426/step Wall: 9186.86, 0.00264426/step, 4.75894 hours remaining, 211.058594 MB of memory in use. ENERGY: 3521000 601.5079 1821.2698 1729.2780 113.9342 -211609.9610 17905.6083 0.0000 0.0000 34431.1003 -155007.2626 298.6044 -189438.3629 -154915.5272 299.5518 -252.3772 -215.7116 563072.8286 6.2377 6.2260 PRESSURE: 3522000 235.976 -35.2402 -41.2682 -35.2397 -14.0905 -13.7908 -41.2681 -13.7917 -189.38 GPRESSURE: 3522000 269.706 -63.4546 -61.983 85.7943 50.4919 21.8487 -55.8552 3.35195 -183.273 PRESSAVG: 3522000 9.60629 -16.9233 -3.72031 -16.9233 1.20579 0.854648 -3.72034 0.854658 -11.732 GPRESSAVG: 3522000 9.5376 -16.751 -4.21072 -16.8374 1.53002 0.365105 -3.69191 1.66443 -11.7532 TIMING: 3522000 CPU: 9189.44, 0.00257778/step Wall: 9189.44, 0.00257778/step, 4.63858 hours remaining, 211.058594 MB of memory in use. ENERGY: 3522000 581.6792 1765.3578 1747.6243 94.1532 -212328.5786 18153.6874 0.0000 0.0000 34629.7455 -155356.3312 300.3271 -189986.0766 -155265.4543 299.6750 10.8352 45.6417 560321.4422 -0.3066 -0.2285 PRESSURE: 3523000 63.849 -106.731 78.0625 -106.731 22.0309 -164.036 78.0613 -164.036 36.641 GPRESSURE: 3523000 112.699 -166.598 89.3364 -56.1312 46.501 -55.2843 111.068 -132.085 72.1365 PRESSAVG: 3523000 13.0702 -12.8964 -23.467 -12.8964 45.3995 -11.1972 -23.467 -11.1972 -50.0036 GPRESSAVG: 3523000 13.286 -12.8937 -23.2856 -12.6804 45.2968 -11.2244 -23.7129 -11.202 -49.8441 TIMING: 3523000 CPU: 9192.01, 0.00257257/step Wall: 9192.01, 0.00257257/step, 4.62848 hours remaining, 211.058594 MB of memory in use. ENERGY: 3523000 611.7656 1759.5338 1736.0764 96.3614 -212406.2773 18452.4873 0.0000 0.0000 34518.8339 -155231.2188 299.3652 -189750.0527 -155137.9042 299.2914 40.8403 77.1122 561996.1206 2.8220 2.9129 PRESSURE: 3524000 -239.896 -14.3564 79.7947 -14.3565 -220.611 30.7074 79.7952 30.7066 43.7205 GPRESSURE: 3524000 -244.72 -98.0815 34.8227 42.0086 -170.635 7.00662 62.6932 79.1696 95.4052 PRESSAVG: 3524000 -2.09288 12.2919 21.8691 12.292 -5.72616 -8.16419 21.8691 -8.1642 11.545 GPRESSAVG: 3524000 -1.9391 11.9923 21.8169 12.2104 -5.63176 -8.0756 22.1419 -8.4263 11.5118 TIMING: 3524000 CPU: 9194.58, 0.00257082/step Wall: 9194.58, 0.00257082/step, 4.62462 hours remaining, 211.058594 MB of memory in use. ENERGY: 3524000 610.0297 1749.0298 1766.7230 93.1530 -211844.3731 17972.0521 0.0000 0.0000 34093.4081 -155559.9774 295.6757 -189653.3855 -155473.4349 299.1031 -138.9290 -106.6500 561990.8668 1.2420 1.3136 LDB: ============= START OF LOAD BALANCING ============== 9198.62 LDB: ============== END OF LOAD BALANCING =============== 9198.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9198.62 LDB: ============= START OF LOAD BALANCING ============== 9198.88 LDB: Largest compute 5841 load 0.022823 is 19.2% of average load 0.119087 LDB: Average compute 0.001345 is 1.1% of average load 0.119087 LDB: TIME 9198.88 LOAD: AVG 0.119087 MAX 0.163673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 9198.88 LOAD: AVG 0.119087 MAX 0.163673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.551 MB LDB: TIME 9198.88 LOAD: AVG 0.119087 MAX 0.163673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.551 MB LDB: ============== END OF LOAD BALANCING =============== 9198.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9198.89 PRESSURE: 3525000 -171.784 -94.9208 86.4993 -94.9205 38.3697 -13.7984 86.4987 -13.7976 -148.381 GPRESSURE: 3525000 -135.467 -79.7032 72.1706 -37.4949 56.6603 3.28792 82.6988 4.96919 -97.5862 PRESSAVG: 3525000 28.4944 5.85927 -22.6012 5.85931 -4.43623 -22.6144 -22.6012 -22.6144 -1.62177 GPRESSAVG: 3525000 28.3883 6.08031 -22.828 5.56727 -4.44844 -22.8044 -22.2303 -22.4475 -1.768 TIMING: 3525000 CPU: 9197.17, 0.00259035/step Wall: 9197.17, 0.00259035/step, 4.65904 hours remaining, 210.609375 MB of memory in use. ENERGY: 3525000 615.3037 1798.5044 1732.9873 100.6589 -212649.7605 18259.8953 0.0000 0.0000 34653.8478 -155488.5630 300.5361 -190142.4108 -155400.5040 299.2591 -93.9317 -58.7977 561259.4717 7.4788 7.3906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3525000 WRITING COORDINATES TO DCD FILE MD.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 -56.3386 110.006 31.3631 110.006 33.3184 -50.5452 31.3628 -50.5439 -155.282 GPRESSURE: 3526000 5.46795 92.7826 70.1304 123.824 68.249 -13.3218 49.4571 -62.2107 -146.591 PRESSAVG: 3526000 -13.8618 -34.421 -6.05137 -34.4211 -3.059 -0.747083 -6.05137 -0.747048 17.9355 GPRESSAVG: 3526000 -13.8582 -34.4375 -5.74552 -34.2514 -3.27328 -0.777566 -6.04354 -0.527822 18.1511 TIMING: 3526000 CPU: 9199.8, 0.00262986/step Wall: 9199.8, 0.00262986/step, 4.72936 hours remaining, 210.933594 MB of memory in use. ENERGY: 3526000 628.4344 1811.6511 1718.3987 101.5166 -212562.6858 18371.2724 0.0000 0.0000 34248.8098 -155682.6027 297.0234 -189931.4125 -155594.6817 298.0932 -59.4340 -24.2914 561683.0653 0.3382 0.3399 PRESSURE: 3527000 148.281 -25.7894 -173.456 -25.7884 26.6778 183.048 -173.454 183.048 484.894 GPRESSURE: 3527000 219.152 -0.524169 -60.0712 -45.9182 84.005 179.953 -273.841 196.208 449.459 PRESSAVG: 3527000 5.47708 1.36073 -6.19545 1.36076 -10.5642 17.1551 -6.1955 17.155 22.7809 GPRESSAVG: 3527000 5.33812 1.54321 -5.92315 1.42726 -10.1926 17.5766 -6.42761 16.3153 22.6264 TIMING: 3527000 CPU: 9202.39, 0.0025851/step Wall: 9202.39, 0.0025851/step, 4.64815 hours remaining, 210.933594 MB of memory in use. ENERGY: 3527000 568.0815 1779.7139 1729.2959 103.2767 -212750.1270 18634.0644 0.0000 0.0000 34509.6351 -155426.0595 299.2855 -189935.6947 -155332.5875 299.0975 219.9510 250.8721 560991.2863 5.8979 5.9240 PRESSURE: 3528000 36.0374 11.0377 -14.1833 11.0387 -82.5772 118.629 -14.183 118.63 142.015 GPRESSURE: 3528000 57.6153 7.41478 -31.56 -34.4023 -78.7199 126.648 20.165 193.394 216.819 PRESSAVG: 3528000 2.56119 3.69466 15.2587 3.69463 1.61587 3.10819 15.2588 3.10825 -6.28575 GPRESSAVG: 3528000 2.67889 3.4296 14.7199 3.46754 1.57433 2.68936 15.23 3.53758 -6.29232 TIMING: 3528000 CPU: 9204.97, 0.0025858/step Wall: 9204.97, 0.0025858/step, 4.6487 hours remaining, 210.933594 MB of memory in use. ENERGY: 3528000 590.2236 1755.8064 1733.3244 104.2708 -212523.5894 18286.9980 0.0000 0.0000 34801.1243 -155251.8419 301.8134 -190052.9662 -155153.8798 299.1291 31.8251 65.2383 561579.4398 -0.7029 -0.6797 LDB: ============= START OF LOAD BALANCING ============== 9209.01 LDB: ============== END OF LOAD BALANCING =============== 9209.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9209.01 LDB: ============= START OF LOAD BALANCING ============== 9209.27 LDB: Largest compute 5796 load 0.024339 is 20.4% of average load 0.119060 LDB: Average compute 0.001345 is 1.1% of average load 0.119060 LDB: TIME 9209.28 LOAD: AVG 0.11906 MAX 0.162328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 9209.28 LOAD: AVG 0.11906 MAX 0.162328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 9209.28 LOAD: AVG 0.11906 MAX 0.162328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9209.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9209.28 PRESSURE: 3529000 -26.2053 201.192 167.131 201.192 -205.39 152.207 167.132 152.207 -42.2213 GPRESSURE: 3529000 15.8236 235.503 132.825 216.331 -194.191 62.4558 165.171 163.54 7.88196 PRESSAVG: 3529000 1.14648 21.1876 -2.80039 21.1876 -27.3885 4.18745 -2.80037 4.18747 4.83065 GPRESSAVG: 3529000 1.20909 21.339 -2.36939 21.3577 -27.5217 4.58277 -2.53904 4.20031 5.01128 TIMING: 3529000 CPU: 9207.57, 0.0026013/step Wall: 9207.57, 0.0026013/step, 4.67584 hours remaining, 213.058594 MB of memory in use. ENERGY: 3529000 612.0014 1774.1893 1748.5801 95.8959 -212444.8193 18230.7869 0.0000 0.0000 34535.9725 -155447.3933 299.5139 -189983.3658 -155352.3645 298.4989 -91.2721 -56.8284 561173.6417 -7.1371 -7.1004 WRITING COORDINATES TO DCD FILE MD.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: 3530000 -246.095 -30.7804 -3.31534 -30.781 -344.541 -26.8003 -3.31623 -26.7993 -141.966 GPRESSURE: 3530000 -197.07 -79.2723 -61.103 25.1591 -327.037 51.4031 11.9581 -98.4272 -114.189 PRESSAVG: 3530000 22.533 38.9901 8.09206 38.9901 -29.1691 -3.81153 8.09206 -3.81157 -8.84287 GPRESSAVG: 3530000 22.5344 38.8871 7.97193 39.257 -28.8329 -3.88726 7.80629 -3.78947 -9.00871 TIMING: 3530000 CPU: 9210.18, 0.00260352/step Wall: 9210.18, 0.00260352/step, 4.67911 hours remaining, 213.183594 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: 3530000 609.3197 1842.7488 1733.4863 107.3388 -212067.8555 18000.9459 0.0000 0.0000 34604.5196 -155169.4964 300.1083 -189774.0160 -155082.4114 299.2050 -244.2007 -212.7656 564123.2635 -5.1597 -5.1024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3530000 PRESSURE: 3531000 -79.6687 -14.0053 16.7011 -14.006 87.3993 -138.544 16.7014 -138.544 -22.4844 GPRESSURE: 3531000 12.7132 -103.642 55.132 49.6268 76.5192 -89.6232 -50.3358 -66.1033 -0.378126 PRESSAVG: 3531000 80.4574 13.4608 17.9318 13.4608 -70.7902 -20.859 17.9319 -20.859 -14.7349 GPRESSAVG: 3531000 80.6311 13.7969 18.1134 13.4158 -70.9255 -20.715 17.7002 -20.8694 -14.7726 TIMING: 3531000 CPU: 9212.77, 0.0025904/step Wall: 9212.77, 0.0025904/step, 4.65481 hours remaining, 213.183594 MB of memory in use. ENERGY: 3531000 588.3914 1787.3546 1742.9172 96.6441 -212118.4318 18190.9605 0.0000 0.0000 34665.0995 -155047.0646 300.6337 -189712.1641 -154951.9853 299.8569 -4.9179 29.6181 561171.4411 -1.6892 -1.6890 PRESSURE: 3532000 -182.486 242.808 11.4078 242.806 -306.805 -105.897 11.4067 -105.897 -42.0158 GPRESSURE: 3532000 -119.803 270.879 -20.563 235.693 -295.978 -111.914 4.79413 -85.3103 -17.5729 PRESSAVG: 3532000 13.529 40.8494 1.88826 40.8493 25.8425 25.6613 1.88824 25.6614 -13.388 GPRESSAVG: 3532000 13.2214 40.754 1.96279 40.8729 25.8194 25.4783 1.75754 25.5955 -12.9144 TIMING: 3532000 CPU: 9215.35, 0.00258174/step Wall: 9215.35, 0.00258174/step, 4.63853 hours remaining, 213.183594 MB of memory in use. ENERGY: 3532000 615.2422 1787.1653 1737.4090 98.3174 -211630.1007 17842.8245 0.0000 0.0000 34424.5771 -155124.5653 298.5478 -189549.1424 -155034.7628 299.8481 -177.1022 -144.4512 562262.1436 8.6612 8.7088 LDB: ============= START OF LOAD BALANCING ============== 9219.39 LDB: ============== END OF LOAD BALANCING =============== 9219.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9219.39 LDB: ============= START OF LOAD BALANCING ============== 9219.65 LDB: Largest compute 5841 load 0.023324 is 19.6% of average load 0.119035 LDB: Average compute 0.001344 is 1.1% of average load 0.119035 LDB: TIME 9219.65 LOAD: AVG 0.119035 MAX 0.160955 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.984 MB LDB: TIME 9219.65 LOAD: AVG 0.119035 MAX 0.160955 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.984 MB LDB: TIME 9219.65 LOAD: AVG 0.119035 MAX 0.160955 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9219.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9219.66 PRESSURE: 3533000 -194.922 -49.5148 236.447 -49.514 -53.952 -133.681 236.446 -133.681 -9.09689 GPRESSURE: 3533000 -186.009 -119.976 164.45 -88.7024 -1.38029 -163.669 201.632 -136.684 18.5123 PRESSAVG: 3533000 -63.2739 -28.8385 6.63104 -28.8385 43.8934 2.06046 6.63105 2.06047 6.02425 GPRESSAVG: 3533000 -63.0714 -28.8989 6.5009 -28.648 44.1498 1.97978 6.68771 2.24264 5.79358 TIMING: 3533000 CPU: 9217.94, 0.00259401/step Wall: 9217.94, 0.00259401/step, 4.65984 hours remaining, 211.445312 MB of memory in use. ENERGY: 3533000 599.4742 1798.1131 1736.0249 98.3557 -212220.7192 18191.8422 0.0000 0.0000 34591.4601 -155205.4489 299.9951 -189796.9090 -155110.8863 300.0866 -85.9903 -56.2924 564886.6820 -4.4521 -4.3760 PRESSURE: 3534000 -172.966 130.791 -101.528 130.791 -200.033 -59.8925 -101.527 -59.8942 -41.5518 GPRESSURE: 3534000 -155.222 84.1937 -121.743 133.931 -152.55 -106.683 -94.8283 -29.6567 -14.7928 PRESSAVG: 3534000 3.1259 3.16575 24.7734 3.16573 -3.2453 12.7489 24.7733 12.7489 -5.61791 GPRESSAVG: 3534000 3.39112 3.04315 24.7756 3.07459 -3.38807 12.9726 24.8858 12.4925 -5.68627 TIMING: 3534000 CPU: 9220.52, 0.00257741/step Wall: 9220.52, 0.00257741/step, 4.62932 hours remaining, 211.445312 MB of memory in use. ENERGY: 3534000 611.5371 1766.1935 1720.2274 96.9491 -211781.6438 17898.2005 0.0000 0.0000 34535.3591 -155153.1772 299.5085 -189688.5362 -155061.4979 299.7961 -138.1836 -107.5218 561996.5499 -1.9124 -1.8944 PRESSURE: 3535000 32.2262 -111.239 -107.991 -111.239 -222.554 155.626 -107.992 155.625 207.899 GPRESSURE: 3535000 126.644 -116.365 -45.8635 -113.615 -183.038 149.584 -104.298 213.701 175.809 PRESSAVG: 3535000 -11.3977 17.7381 3.26556 17.7381 12.3791 4.9849 3.26556 4.98486 -9.10329 GPRESSAVG: 3535000 -11.2608 17.8744 2.97677 17.8187 12.4531 4.98437 3.1376 5.0908 -9.21426 TIMING: 3535000 CPU: 9223.11, 0.00258804/step Wall: 9223.11, 0.00258804/step, 4.64768 hours remaining, 211.445312 MB of memory in use. ENERGY: 3535000 613.5396 1768.6760 1744.7804 107.8553 -212132.7345 18184.6313 0.0000 0.0000 34583.2166 -155130.0352 299.9236 -189713.2519 -155036.8719 299.8337 5.8569 39.8047 561434.8281 -2.7073 -2.6740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3535000 WRITING COORDINATES TO DCD FILE MD.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 82.6529 -118.159 183.258 -118.158 18.622 187.572 183.259 187.572 40.6913 GPRESSURE: 3536000 73.3901 -93.6572 175.797 -84.1255 118.707 157.948 263.503 220.801 37.9162 PRESSAVG: 3536000 -20.0357 -11.3266 0.894337 -11.3266 27.296 3.98876 0.894303 3.9887 -9.96623 GPRESSAVG: 3536000 -20.0977 -11.7996 1.13519 -11.4457 27.0346 3.95663 0.814078 3.84426 -9.8314 TIMING: 3536000 CPU: 9225.8, 0.00269204/step Wall: 9225.8, 0.00269204/step, 4.83371 hours remaining, 211.445312 MB of memory in use. ENERGY: 3536000 598.8565 1789.3191 1742.8482 87.5679 -212501.0744 18446.9768 0.0000 0.0000 34659.2503 -155176.2556 300.5830 -189835.5059 -155084.2392 299.7632 47.3221 76.6710 563718.3359 -0.9020 -0.9648 LDB: ============= START OF LOAD BALANCING ============== 9229.84 LDB: ============== END OF LOAD BALANCING =============== 9229.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9229.84 LDB: ============= START OF LOAD BALANCING ============== 9230.1 LDB: Largest compute 5841 load 0.024158 is 20.3% of average load 0.119021 LDB: Average compute 0.001352 is 1.1% of average load 0.119021 LDB: TIME 9230.1 LOAD: AVG 0.119021 MAX 0.163798 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.758 MB LDB: TIME 9230.11 LOAD: AVG 0.119021 MAX 0.163798 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.961 MB LDB: TIME 9230.11 LOAD: AVG 0.119021 MAX 0.163798 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.961 MB LDB: ============== END OF LOAD BALANCING =============== 9230.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9230.11 PRESSURE: 3537000 -307.354 70.6369 -76.9677 70.637 -157.534 84.471 -76.9683 84.4702 -149.579 GPRESSURE: 3537000 -190.507 160.779 -48.3197 25.2517 -161.942 162.293 -108.214 117.901 -156.707 PRESSAVG: 3537000 -4.03025 -12.6464 11.3649 -12.6463 -5.36149 1.9841 11.3649 1.98414 6.93383 GPRESSAVG: 3537000 -3.96531 -12.3298 11.1889 -12.4688 -5.38831 2.19269 11.2354 2.23552 6.78935 TIMING: 3537000 CPU: 9228.4, 0.00259888/step Wall: 9228.4, 0.00259888/step, 4.66572 hours remaining, 211.117188 MB of memory in use. ENERGY: 3537000 578.8201 1781.7228 1747.5403 92.2254 -211895.0809 17920.2076 0.0000 0.0000 34630.0536 -155144.5112 300.3298 -189774.5648 -155049.1194 299.1224 -204.8224 -169.7185 561647.3094 -0.8193 -0.8548 PRESSURE: 3538000 -191.448 -123.802 18.9529 -123.802 -106.045 14.2729 18.9536 14.2737 160.763 GPRESSURE: 3538000 -80.1818 -172.081 -99.5997 -57.7547 -101.411 58.0468 51.9525 48.8432 152.267 PRESSAVG: 3538000 34.346 -6.60998 -12.8217 -6.60998 -0.41005 15.5811 -12.8217 15.5811 -23.3856 GPRESSAVG: 3538000 34.5531 -7.14125 -12.878 -6.48895 -0.234809 15.5698 -12.3342 15.5513 -23.6243 TIMING: 3538000 CPU: 9230.98, 0.00258535/step Wall: 9230.98, 0.00258535/step, 4.64071 hours remaining, 211.316406 MB of memory in use. ENERGY: 3538000 613.7411 1799.6044 1746.0525 95.0446 -212463.8996 18452.8552 0.0000 0.0000 34586.9810 -155169.6206 299.9562 -189756.6016 -155076.1698 299.7320 -45.5768 -9.7752 561965.0680 3.5168 3.5646 PRESSURE: 3539000 241.918 -25.4499 103.612 -25.4499 -271.247 29.6587 103.611 29.6578 120.36 GPRESSURE: 3539000 290.01 29.6639 116.019 -18.3447 -209.166 -34.7887 71.9743 71.8135 112.668 PRESSAVG: 3539000 10.3015 -17.0363 0.347515 -17.0363 9.58842 1.59531 0.347494 1.59531 -14.2029 GPRESSAVG: 3539000 10.3126 -16.5243 0.465025 -17.2905 9.41428 1.27706 -0.0750959 1.99812 -13.9849 TIMING: 3539000 CPU: 9233.56, 0.00258071/step Wall: 9233.56, 0.00258071/step, 4.63165 hours remaining, 211.316406 MB of memory in use. ENERGY: 3539000 606.4405 1787.9401 1730.5490 96.5348 -212530.1571 18416.3775 0.0000 0.0000 34445.3377 -155446.9774 298.7278 -189892.3151 -155351.5108 299.1501 30.3439 64.5040 562175.2608 1.8956 1.9140 PRESSURE: 3540000 29.2105 -135.538 43.3045 -135.539 83.9136 -286.257 43.304 -286.257 -40.987 GPRESSURE: 3540000 31.5214 -120.186 54.1224 -197.498 88.9023 -214.75 -24.506 -291.143 57.2625 PRESSAVG: 3540000 13.929 -0.432826 -41.0497 -0.432834 -8.33281 -14.3639 -41.0497 -14.3639 14.7445 GPRESSAVG: 3540000 13.8043 -0.461727 -41.3586 -0.656343 -7.97552 -14.468 -40.6422 -14.6218 14.7175 TIMING: 3540000 CPU: 9236.13, 0.00256966/step Wall: 9236.13, 0.00256966/step, 4.61112 hours remaining, 211.316406 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: 3540000 590.5669 1777.2004 1737.9446 95.6479 -212352.3353 18230.5772 0.0000 0.0000 34794.7524 -155125.6460 301.7581 -189920.3984 -155031.4405 299.3116 24.0457 59.2287 560843.9128 6.7802 6.8488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3540000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 9240.72 LDB: ============== END OF LOAD BALANCING =============== 9240.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9240.72 LDB: ============= START OF LOAD BALANCING ============== 9240.98 LDB: Largest compute 5841 load 0.022918 is 19.3% of average load 0.119044 LDB: Average compute 0.001347 is 1.1% of average load 0.119044 LDB: TIME 9240.98 LOAD: AVG 0.119044 MAX 0.160229 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.094 MB LDB: TIME 9240.98 LOAD: AVG 0.119044 MAX 0.160229 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.094 MB LDB: TIME 9240.98 LOAD: AVG 0.119044 MAX 0.160229 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9240.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9240.99 PRESSURE: 3541000 -138.88 -123.996 23.6947 -123.996 148.32 108.952 23.695 108.953 -161.154 GPRESSURE: 3541000 -132.741 -139.664 54.4551 -172.543 192.681 115.04 60.5471 86.6016 -115.283 PRESSAVG: 3541000 -5.97413 -17.7794 18.3896 -17.7794 22.7597 -0.68037 18.3896 -0.680395 -24.8985 GPRESSAVG: 3541000 -6.02857 -18.1745 18.5929 -17.4802 22.6185 -0.734177 18.6306 -0.588434 -24.8694 TIMING: 3541000 CPU: 9239.27, 0.00313609/step Wall: 9239.27, 0.00313609/step, 5.62668 hours remaining, 212.542969 MB of memory in use. ENERGY: 3541000 558.4307 1743.2648 1749.8473 100.8309 -212301.2074 18119.5990 0.0000 0.0000 34543.0793 -155486.1554 299.5755 -190029.2347 -155387.9722 299.3949 -50.5713 -18.4478 560183.3887 -2.7043 -2.7598 PRESSURE: 3542000 -224.326 -13.0887 18.1744 -13.0884 -34.327 39.2793 18.1753 39.2787 -142.682 GPRESSURE: 3542000 -152.7 89.0004 47.6755 -103.305 -54.2358 25.628 -66.3496 27.2422 -106.445 PRESSAVG: 3542000 8.61379 -12.2984 21.4773 -12.2984 -24.2673 -0.581018 21.4774 -0.581033 31.5551 GPRESSAVG: 3542000 8.70279 -11.8413 21.2607 -12.7394 -24.017 -0.395061 21.5249 -0.39597 31.2759 TIMING: 3542000 CPU: 9241.85, 0.00257924/step Wall: 9241.85, 0.00257924/step, 4.62687 hours remaining, 212.613281 MB of memory in use. ENERGY: 3542000 621.1298 1771.0697 1735.3806 111.6777 -212557.0974 18019.4756 0.0000 0.0000 34527.6746 -155770.6894 299.4419 -190298.3640 -155675.0689 298.3465 -133.7783 -104.4603 559853.4626 5.3005 5.3205 PRESSURE: 3543000 -13.722 133.369 -97.4568 133.37 -91.6432 21.3529 -97.4579 21.3521 -76.3979 GPRESSURE: 3543000 12.5106 121.78 -60.3306 190.46 -55.2662 91.5976 -145.436 47.0858 -45.666 PRESSAVG: 3543000 22.2227 -8.45419 -2.06827 -8.45419 -16.1629 2.33467 -2.06827 2.3347 5.04261 GPRESSAVG: 3543000 22.2994 -9.11988 -1.8436 -8.35264 -16.1677 2.12729 -2.07729 2.26204 4.81913 TIMING: 3543000 CPU: 9244.43, 0.00258094/step Wall: 9244.43, 0.00258094/step, 4.62921 hours remaining, 212.613281 MB of memory in use. ENERGY: 3543000 588.5534 1763.4167 1745.8849 105.5684 -212798.8073 18336.2342 0.0000 0.0000 34528.7694 -155730.3803 299.4514 -190259.1497 -155640.1957 298.3458 -60.5877 -29.4739 561290.1644 3.7008 3.6503 PRESSURE: 3544000 -314.527 83.8541 110.038 83.8547 87.3944 52.4606 110.038 52.4601 -353.351 GPRESSURE: 3544000 -236.808 122.754 93.0487 36.303 77.4454 33.3909 58.3875 24.5637 -323.912 PRESSAVG: 3544000 55.5296 -2.32857 15.9207 -2.32853 -17.0322 4.6155 15.9207 4.6155 -11.7939 GPRESSAVG: 3544000 55.4097 -1.924 15.9392 -1.95535 -17.0008 4.98908 15.8572 4.5116 -11.7317 TIMING: 3544000 CPU: 9247.01, 0.00258119/step Wall: 9247.01, 0.00258119/step, 4.62893 hours remaining, 212.613281 MB of memory in use. ENERGY: 3544000 581.4210 1806.3639 1736.7606 95.7726 -212056.5317 17879.3710 0.0000 0.0000 34292.6666 -155664.1760 297.4038 -189956.8426 -155566.0043 298.5281 -193.4946 -161.0916 561733.1164 8.9011 8.8924 LDB: ============= START OF LOAD BALANCING ============== 9251.05 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9251.05 LDB: =============== DONE WITH MIGRATION ================ 9251.05 LDB: ============= START OF LOAD BALANCING ============== 9251.31 LDB: Largest compute 5796 load 0.022251 is 18.7% of average load 0.119050 LDB: Average compute 0.001342 is 1.1% of average load 0.119050 LDB: TIME 9251.31 LOAD: AVG 0.11905 MAX 0.160462 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.41 MB LDB: TIME 9251.31 LOAD: AVG 0.11905 MAX 0.160462 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.613 MB LDB: TIME 9251.31 LOAD: AVG 0.11905 MAX 0.160462 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9251.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9251.32 PRESSURE: 3545000 4.87735 -112.004 31.9551 -112.005 -82.2259 -67.8798 31.9541 -67.879 -243.86 GPRESSURE: 3545000 15.2055 -118.165 61.4856 -56.8092 -37.5866 11.5342 -4.82005 -74.4062 -197.795 PRESSAVG: 3545000 -8.26762 16.2488 -3.11562 16.2488 10.1425 9.05951 -3.1156 9.05953 3.82184 GPRESSAVG: 3545000 -8.35082 16.3922 -3.15262 15.7693 10.0898 9.05071 -3.80744 9.04558 3.82815 TIMING: 3545000 CPU: 9249.6, 0.00258956/step Wall: 9249.6, 0.00258956/step, 4.64322 hours remaining, 212.335938 MB of memory in use. ENERGY: 3545000 588.0881 1786.2743 1746.3252 101.7270 -212584.1164 18200.4377 0.0000 0.0000 34406.9242 -155754.3399 298.3947 -190161.2642 -155662.5639 298.5039 -107.0696 -73.3922 561555.6112 1.8989 1.8557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3545000 WRITING COORDINATES TO DCD FILE MD.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 -14.3189 -11.1939 -193.265 -11.1936 141.529 55.1996 -193.266 55.1979 -51.6151 GPRESSURE: 3546000 32.5867 44.4908 -114.624 -36.686 147.366 116.393 -187.716 52.7445 7.65821 PRESSAVG: 3546000 -26.6933 4.77066 1.58795 4.77063 -5.13661 -6.45182 1.58795 -6.45179 4.54281 GPRESSAVG: 3546000 -26.845 4.75464 1.99421 4.83664 -4.91522 -6.72472 1.71992 -6.24685 4.47606 TIMING: 3546000 CPU: 9253.3, 0.0036938/step Wall: 9253.3, 0.0036938/step, 6.62216 hours remaining, 212.335938 MB of memory in use. ENERGY: 3546000 605.7083 1824.1284 1736.0058 100.3638 -212974.6002 18444.8598 0.0000 0.0000 34677.2203 -155586.3138 300.7388 -190263.5341 -155491.4659 298.8446 25.1982 62.5370 561192.6162 -9.0957 -9.0947 PRESSURE: 3547000 -134.565 105.398 198.494 105.399 -59.3432 84.4993 198.494 84.5012 -247.798 GPRESSURE: 3547000 -122.985 -1.79829 260.38 14.894 -11.3567 26.9397 126.539 89.9599 -201.149 PRESSAVG: 3547000 -5.47982 9.23261 -11.2707 9.23261 -15.4302 -19.3905 -11.2708 -19.3905 1.81255 GPRESSAVG: 3547000 -5.45304 8.81153 -11.3892 9.4358 -15.4672 -19.3914 -11.4506 -19.6196 1.73494 TIMING: 3547000 CPU: 9255.88, 0.00258176/step Wall: 9255.88, 0.00258176/step, 4.6278 hours remaining, 212.335938 MB of memory in use. ENERGY: 3547000 590.4952 1764.9043 1736.7737 95.9688 -212116.9684 18106.2984 0.0000 0.0000 34545.0099 -155277.5181 299.5922 -189822.5281 -155181.1357 298.5006 -147.2351 -111.8302 563166.1437 -6.3658 -6.3951 PRESSURE: 3548000 -164.08 133.737 214.929 133.736 140.433 -87.8122 214.929 -87.8112 212.22 GPRESSURE: 3548000 -54.0142 139.371 156.695 65.4648 123.449 -58.9731 260.736 -75.2404 230.432 PRESSAVG: 3548000 15.3516 10.5118 1.3543 10.5118 -20.6276 16.2808 1.35429 16.2808 2.89212 GPRESSAVG: 3548000 15.739 10.8274 1.25942 10.474 -21.0273 16.654 1.91206 16.4433 2.74601 TIMING: 3548000 CPU: 9258.46, 0.0025814/step Wall: 9258.46, 0.0025814/step, 4.62643 hours remaining, 212.335938 MB of memory in use. ENERGY: 3548000 580.5869 1745.4823 1733.6258 106.6440 -212656.9492 18466.8392 0.0000 0.0000 34334.4969 -155689.2742 297.7666 -190023.7710 -155597.1674 298.5257 62.8576 99.9556 560811.7616 -0.7946 -0.8474 LDB: ============= START OF LOAD BALANCING ============== 9262.5 LDB: ============== END OF LOAD BALANCING =============== 9262.5 LDB: =============== DONE WITH MIGRATION ================ 9262.5 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9262.76 LDB: Largest compute 5796 load 0.023136 is 19.4% of average load 0.119064 LDB: Average compute 0.001345 is 1.1% of average load 0.119064 LDB: TIME 9262.76 LOAD: AVG 0.119064 MAX 0.16479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.566 MB LDB: TIME 9262.76 LOAD: AVG 0.119064 MAX 0.16479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.566 MB LDB: TIME 9262.76 LOAD: AVG 0.119064 MAX 0.16479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.566 MB LDB: ============== END OF LOAD BALANCING =============== 9262.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9262.77 PRESSURE: 3549000 14.121 -53.106 -71.6315 -53.1055 87.6785 7.37653 -71.6324 7.3767 -206.119 GPRESSURE: 3549000 -10.6466 26.4088 -24.0828 -120.435 126.038 2.40947 -39.0277 1.65972 -117.545 PRESSAVG: 3549000 -13.6229 -27.7959 9.6373 -27.7959 48.0923 -29.0561 9.6373 -29.0561 -30.337 GPRESSAVG: 3549000 -13.906 -28.0436 10.0344 -27.8251 48.2063 -29.3889 9.34575 -29.0119 -30.2945 TIMING: 3549000 CPU: 9261.05, 0.00259306/step Wall: 9261.05, 0.00259306/step, 4.64663 hours remaining, 210.746094 MB of memory in use. ENERGY: 3549000 548.8771 1845.3160 1710.8661 84.4389 -212111.8421 17948.4508 0.0000 0.0000 34521.6565 -155452.2367 299.3897 -189973.8932 -155352.4349 298.5962 -34.7731 -0.7179 561099.9034 1.3775 1.3353 WRITING COORDINATES TO DCD FILE MD.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 24.9451 178.463 -24.5549 178.464 118.084 193.962 -24.5551 193.963 -58.6999 GPRESSURE: 3550000 88.0184 70.2039 4.96352 147.198 138.887 149.451 30.2671 210.553 -36.2968 PRESSAVG: 3550000 -7.74657 -5.07246 13.7954 -5.07248 19.8462 -3.31315 13.7954 -3.31314 -20.9487 GPRESSAVG: 3550000 -7.63752 -5.24079 14.1375 -4.82682 20.0797 -3.44489 13.781 -3.28835 -20.9634 TIMING: 3550000 CPU: 9263.79, 0.00273564/step Wall: 9263.79, 0.00273564/step, 4.90136 hours remaining, 210.746094 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: 3550000 582.8912 1771.2228 1729.0429 94.3626 -212083.6846 18301.1117 0.0000 0.0000 34585.2551 -155019.7983 299.9413 -189605.0534 -154918.2126 299.2165 28.1099 63.5363 563889.3775 -2.9497 -2.8404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3550000 PRESSURE: 3551000 15.3141 -41.4401 159.714 -41.4414 213.629 -128.864 159.714 -128.865 -97.3911 GPRESSURE: 3551000 45.1228 -10.2211 181.648 -154.341 291.92 -111.229 125.652 -85.6532 -102.424 PRESSAVG: 3551000 -13.591 21.1893 8.79343 21.1893 20.7546 -14.6907 8.79341 -14.6907 -11.5936 GPRESSAVG: 3551000 -13.6525 21.0953 8.23465 21.2984 20.6341 -14.3231 8.7524 -14.6854 -11.4654 TIMING: 3551000 CPU: 9266.36, 0.00257728/step Wall: 9266.36, 0.00257728/step, 4.61692 hours remaining, 210.746094 MB of memory in use. ENERGY: 3551000 614.0803 1823.1058 1739.5610 101.4540 -212303.2445 18324.4200 0.0000 0.0000 34431.0939 -155269.5294 298.6043 -189700.6233 -155173.6548 299.3112 43.8505 78.2064 560797.0465 -1.4767 -1.4946 PRESSURE: 3552000 168.571 67.1494 -36.3361 67.1485 178.381 -170.782 -36.3372 -170.782 -35.876 GPRESSURE: 3552000 201.248 41.0708 13.7703 70.1103 201.875 -184.735 44.3537 -160.599 -3.54033 PRESSAVG: 3552000 -30.1693 2.25361 -0.433584 2.25361 21.9654 -7.97203 -0.43356 -7.97208 20.9875 GPRESSAVG: 3552000 -30.0796 2.27903 -0.491115 2.69262 22.1383 -8.34098 -0.467838 -8.1277 20.858 TIMING: 3552000 CPU: 9268.94, 0.00257368/step Wall: 9268.94, 0.00257368/step, 4.60975 hours remaining, 210.746094 MB of memory in use. ENERGY: 3552000 592.6933 1793.6101 1732.1201 96.2291 -212586.8390 18458.9865 0.0000 0.0000 34400.8676 -155512.3324 298.3422 -189913.1999 -155414.3147 299.6314 103.6922 133.1942 560650.7276 4.2612 4.3056 LDB: ============= START OF LOAD BALANCING ============== 9272.98 LDB: ============== END OF LOAD BALANCING =============== 9272.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9272.98 LDB: ============= START OF LOAD BALANCING ============== 9273.24 LDB: Largest compute 5796 load 0.024579 is 20.6% of average load 0.119030 LDB: Average compute 0.001347 is 1.1% of average load 0.119030 LDB: TIME 9273.24 LOAD: AVG 0.11903 MAX 0.16456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 9273.24 LOAD: AVG 0.11903 MAX 0.16456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.176 MB LDB: TIME 9273.24 LOAD: AVG 0.11903 MAX 0.16456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.176 MB LDB: ============== END OF LOAD BALANCING =============== 9273.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9273.25 PRESSURE: 3553000 -210.347 -158.196 7.83039 -158.195 266.309 -122.979 7.8286 -122.978 -19.0733 GPRESSURE: 3553000 -86.2368 -135.048 12.5943 -158.651 294.138 20.3615 19.6042 -128.46 -64.4157 PRESSAVG: 3553000 23.2809 20.5721 -16.9419 20.5721 -38.9163 34.5542 -16.9419 34.5542 13.2523 GPRESSAVG: 3553000 23.3422 20.747 -16.9915 20.1742 -38.8931 34.969 -16.9089 34.4394 13.4648 TIMING: 3553000 CPU: 9271.53, 0.00259006/step Wall: 9271.53, 0.00259006/step, 4.63837 hours remaining, 211.828125 MB of memory in use. ENERGY: 3553000 611.0407 1745.0053 1737.1771 99.1321 -212660.2567 18433.2119 0.0000 0.0000 34486.6734 -155548.0162 299.0863 -190034.6896 -155454.8910 298.7890 12.2961 47.8285 562754.0663 -0.7944 -0.6953 PRESSURE: 3554000 -216.619 -60.864 135.481 -60.8647 -423.753 -30.6158 135.481 -30.6152 -105.861 GPRESSURE: 3554000 -179.573 -34.9857 182.608 -15.9075 -383.429 -27.802 -7.97691 -18.4069 -85.7703 PRESSAVG: 3554000 -28.9032 -24.126 10.4978 -24.126 -25.9458 -1.00024 10.4979 -1.00024 35.8465 GPRESSAVG: 3554000 -29.3484 -23.8287 10.6655 -24.5517 -25.8944 -1.25558 10.4515 -0.988158 35.9633 TIMING: 3554000 CPU: 9274.11, 0.00257963/step Wall: 9274.11, 0.00257963/step, 4.61896 hours remaining, 211.898438 MB of memory in use. ENERGY: 3554000 611.6207 1832.0338 1721.3896 90.7032 -212132.3910 17878.2042 0.0000 0.0000 34518.9912 -155479.4483 299.3666 -189998.4395 -155387.2745 298.8276 -248.7441 -216.2573 562819.3564 -6.3342 -6.4265 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3555000 WRITING COORDINATES TO RESTART FILE AT STEP 3555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3555000 242.597 -16.4648 78.8957 -16.4643 54.736 67.2688 78.8965 67.2693 25.7236 GPRESSURE: 3555000 262.563 -17.3278 31.8984 -72.7206 58.9695 36.6361 54.3757 85.5442 92.9869 PRESSAVG: 3555000 9.73358 -0.774857 -6.46625 -0.774832 3.92913 28.2755 -6.46623 28.2755 -10.6566 GPRESSAVG: 3555000 9.93334 -0.856106 -6.68918 -0.352783 3.88446 28.3939 -6.17191 28.2755 -10.7605 TIMING: 3555000 CPU: 9276.82, 0.0027131/step Wall: 9276.82, 0.0027131/step, 4.8572 hours remaining, 212.023438 MB of memory in use. ENERGY: 3555000 599.7359 1799.3205 1752.2801 101.9731 -212323.2901 18303.6925 0.0000 0.0000 34270.0438 -155496.2443 297.2076 -189766.2881 -155403.6471 299.0745 107.6854 138.1732 559928.8193 1.0020 1.0191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3555000 WRITING VELOCITIES TO RESTART FILE AT STEP 3555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3556000 -46.6698 75.7665 -101.947 75.7679 15.7357 168.388 -101.947 168.388 203.375 GPRESSURE: 3556000 18.4232 37.4555 -42.5989 123.618 6.64843 144.056 -64.1215 180.876 249.509 PRESSAVG: 3556000 12.7151 7.98716 -1.62454 7.98713 6.54451 -7.06444 -1.62453 -7.06451 -29.61 GPRESSAVG: 3556000 12.7862 7.85191 -1.41573 8.2722 6.30317 -7.19173 -1.90854 -7.33182 -29.2411 TIMING: 3556000 CPU: 9279.4, 0.00257597/step Wall: 9279.4, 0.00257597/step, 4.61099 hours remaining, 212.023438 MB of memory in use. ENERGY: 3556000 640.1732 1853.5490 1737.7032 97.8382 -212711.4176 18348.4615 0.0000 0.0000 34534.9941 -155498.6984 299.5054 -190033.6925 -155404.5140 299.0557 57.4805 91.5270 559496.3532 -3.4501 -3.3839 LDB: ============= START OF LOAD BALANCING ============== 9283.43 LDB: ============== END OF LOAD BALANCING =============== 9283.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9283.44 LDB: ============= START OF LOAD BALANCING ============== 9283.69 LDB: Largest compute 5796 load 0.023652 is 19.9% of average load 0.119035 LDB: Average compute 0.001346 is 1.1% of average load 0.119035 LDB: TIME 9283.7 LOAD: AVG 0.119035 MAX 0.159899 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 9283.7 LOAD: AVG 0.119035 MAX 0.159899 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: TIME 9283.7 LOAD: AVG 0.119035 MAX 0.159899 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9283.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9283.7 PRESSURE: 3557000 -111.969 -125.231 37.4837 -125.231 -51.2014 57.5035 37.4827 57.5038 -100.234 GPRESSURE: 3557000 -82.0754 -153.322 5.71118 -95.4401 20.1882 20.3087 95.0793 126.245 -97.9745 PRESSAVG: 3557000 29.1698 -10.3832 20.5964 -10.3832 -18.9604 11.2968 20.5964 11.2968 -7.77977 GPRESSAVG: 3557000 29.0147 -9.99833 20.6867 -10.9799 -18.6821 12.0595 21.028 11.3699 -7.99633 TIMING: 3557000 CPU: 9281.98, 0.00257916/step Wall: 9281.98, 0.00257916/step, 4.61598 hours remaining, 210.546875 MB of memory in use. ENERGY: 3557000 617.4686 1786.1836 1756.2012 105.0407 -211933.9896 17995.0383 0.0000 0.0000 34547.5042 -155126.5530 299.6139 -189674.0572 -155034.3126 298.9425 -87.8015 -53.2872 563153.4173 0.8099 0.7788 PRESSURE: 3558000 -130.32 9.27891 -18.0964 9.27876 -182.763 23.9554 -18.0975 23.9551 197.188 GPRESSURE: 3558000 -98.0054 13.2312 31.5116 -41.376 -167.344 -68.434 -33.3964 -2.92495 235.341 PRESSAVG: 3558000 12.51 14.0086 -32.46 14.0086 2.19179 -33.1049 -32.46 -33.1049 -11.4981 GPRESSAVG: 3558000 12.4849 13.6442 -32.2998 14.1763 2.057 -33.6495 -32.7545 -33.0899 -11.7384 TIMING: 3558000 CPU: 9284.55, 0.00257412/step Wall: 9284.55, 0.00257412/step, 4.60625 hours remaining, 210.546875 MB of memory in use. ENERGY: 3558000 608.2992 1819.6340 1734.8914 106.2844 -212400.8447 18155.8949 0.0000 0.0000 34424.4733 -155551.3674 298.5469 -189975.8407 -155457.7583 299.6695 -38.6320 -10.0026 561809.0536 1.0679 0.9345 PRESSURE: 3559000 -278.621 -139.73 -89.9422 -139.73 -102.223 -25.5497 -89.9413 -25.5511 -247.898 GPRESSURE: 3559000 -267.609 -137.288 -55.7559 -140.279 -89.4806 -60.8205 -53.7791 -85.7914 -182.2 PRESSAVG: 3559000 -41.4422 7.05062 -41.4091 7.05061 41.9003 16.6546 -41.4091 16.6546 -2.82569 GPRESSAVG: 3559000 -41.5313 6.80967 -41.6598 7.31736 41.756 16.9338 -41.3377 16.4584 -2.48615 TIMING: 3559000 CPU: 9287.13, 0.00258038/step Wall: 9287.13, 0.00258038/step, 4.61673 hours remaining, 210.546875 MB of memory in use. ENERGY: 3559000 621.7683 1834.1976 1741.8050 96.3507 -211737.5421 17817.5638 0.0000 0.0000 34386.1492 -155239.7075 298.2145 -189625.8567 -155150.5027 299.5495 -209.5807 -179.7633 562989.0285 -0.7892 -0.7538 PRESSURE: 3560000 -153.55 -72.6823 36.1876 -72.68 -285.369 -71.4343 36.1873 -71.4323 -70.3607 GPRESSURE: 3560000 -173.724 -73.1945 -8.38354 -78.5398 -191.716 -92.2201 61.8004 -51.9727 -52.6923 PRESSAVG: 3560000 -15.5374 -4.07187 -22.7379 -4.07187 19.0444 -20.3708 -22.738 -20.3708 3.90344 GPRESSAVG: 3560000 -15.3699 -3.83791 -22.7291 -4.31841 18.946 -20.4977 -22.477 -20.3003 3.86953 TIMING: 3560000 CPU: 9289.71, 0.00258008/step Wall: 9289.71, 0.00258008/step, 4.61547 hours remaining, 210.546875 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: 3560000 588.3091 1787.9796 1745.6626 102.0449 -212050.3983 18021.2216 0.0000 0.0000 34438.4678 -155366.7127 298.6683 -189805.1805 -155275.0300 299.1761 -169.7598 -139.3772 563151.5213 2.4702 2.4819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3560000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 9293.77 LDB: ============== END OF LOAD BALANCING =============== 9293.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9293.77 LDB: ============= START OF LOAD BALANCING ============== 9294.03 LDB: Largest compute 5796 load 0.023681 is 19.9% of average load 0.119083 LDB: Average compute 0.001345 is 1.1% of average load 0.119083 LDB: TIME 9294.04 LOAD: AVG 0.119083 MAX 0.161036 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.809 MB LDB: TIME 9294.04 LOAD: AVG 0.119083 MAX 0.161036 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: TIME 9294.04 LOAD: AVG 0.119083 MAX 0.161036 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9294.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9294.04 PRESSURE: 3561000 184.69 -12.0236 -91.8176 -12.0237 -243.61 -32.2223 -91.8182 -32.2228 112.863 GPRESSURE: 3561000 245.528 2.33381 -74.2255 -12.5745 -223.408 -38.1512 -179.02 -50.9427 146.085 PRESSAVG: 3561000 29.3151 -12.8499 22.9145 -12.85 -18.5574 -7.1256 22.9145 -7.12562 -17.5593 GPRESSAVG: 3561000 29.4718 -13.3244 23.2923 -13.0735 -18.5659 -6.82834 22.3566 -7.48811 -17.4465 TIMING: 3561000 CPU: 9292.32, 0.00261403/step Wall: 9292.32, 0.00261403/step, 4.67549 hours remaining, 210.746094 MB of memory in use. ENERGY: 3561000 610.6850 1803.3814 1744.3952 98.8267 -212546.0244 18425.1412 0.0000 0.0000 34603.9802 -155259.6147 300.1037 -189863.5949 -155172.6573 299.1964 17.9809 56.0683 561306.6399 -2.2672 -2.1802 PRESSURE: 3562000 -187.837 -27.8666 -242.628 -27.8675 -122.696 21.061 -242.628 21.0612 -69.2435 GPRESSURE: 3562000 -160.175 -48.9099 -219.328 -18.537 -154.548 -88.0295 -208.151 62.8436 26.9597 PRESSAVG: 3562000 12.3018 1.72585 17.319 1.72584 -20.2655 28.0893 17.319 28.0893 -0.174738 GPRESSAVG: 3562000 12.0891 2.2287 16.7417 1.75175 -20.2181 27.5049 18.1839 28.7392 0.0312443 TIMING: 3562000 CPU: 9294.9, 0.00257748/step Wall: 9294.9, 0.00257748/step, 4.60939 hours remaining, 210.746094 MB of memory in use. ENERGY: 3562000 636.6030 1738.5697 1741.3917 89.7368 -212345.1765 18171.9339 0.0000 0.0000 34513.3488 -155453.5927 299.3177 -189966.9415 -155357.0365 299.3845 -126.5923 -95.9212 561699.7159 -2.7128 -2.6992 PRESSURE: 3563000 297.595 -0.919782 -21.0305 -0.917658 -35.9035 146.89 -21.0305 146.89 -71.6564 GPRESSURE: 3563000 291.886 2.16121 -51.5523 -22.0457 12.3921 68.9801 5.42828 120.968 -14.3125 PRESSAVG: 3563000 8.76653 8.50236 -14.5963 8.50236 -22.8955 -16.2697 -14.5963 -16.2697 19.6451 GPRESSAVG: 3563000 8.86032 8.28519 -13.9585 9.10599 -22.8154 -15.6889 -14.5135 -16.4645 19.4652 TIMING: 3563000 CPU: 9297.48, 0.00257746/step Wall: 9297.48, 0.00257746/step, 4.60864 hours remaining, 210.746094 MB of memory in use. ENERGY: 3563000 588.3460 1764.1790 1731.1520 104.3354 -212667.8772 18425.5553 0.0000 0.0000 34485.7763 -155568.5333 299.0785 -190054.3096 -155474.2634 298.2660 63.3451 96.6551 561415.5139 1.8387 1.8367 PRESSURE: 3564000 13.2288 96.8021 2.15114 96.8013 2.0397 40.9703 2.15089 40.9704 44.0672 GPRESSURE: 3564000 68.6729 126.371 -2.53341 69.8379 31.0557 -1.2254 78.8654 76.1477 54.5128 PRESSAVG: 3564000 24.5376 -12.7694 -1.24677 -12.7694 6.13194 -20.1626 -1.24677 -20.1626 -5.06538 GPRESSAVG: 3564000 24.4927 -12.9041 -1.64961 -12.9125 6.16198 -20.0812 -1.57221 -20.4946 -4.93016 TIMING: 3564000 CPU: 9300.06, 0.00257865/step Wall: 9300.06, 0.00257865/step, 4.61005 hours remaining, 210.746094 MB of memory in use. ENERGY: 3564000 586.4697 1807.5678 1756.3215 95.1372 -212810.0583 18492.2913 0.0000 0.0000 34369.3309 -155702.9400 298.0687 -190072.2709 -155619.3240 298.2347 19.7786 51.4138 560795.0131 8.5347 8.5749 LDB: ============= START OF LOAD BALANCING ============== 9304.1 LDB: ============== END OF LOAD BALANCING =============== 9304.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9304.1 LDB: ============= START OF LOAD BALANCING ============== 9304.36 LDB: Largest compute 5796 load 0.022740 is 19.1% of average load 0.119117 LDB: Average compute 0.001334 is 1.1% of average load 0.119117 LDB: TIME 9304.36 LOAD: AVG 0.119117 MAX 0.163736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.797 MB LDB: TIME 9304.36 LOAD: AVG 0.119117 MAX 0.163736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.797 MB LDB: TIME 9304.36 LOAD: AVG 0.119117 MAX 0.163736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.797 MB LDB: ============== END OF LOAD BALANCING =============== 9304.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9304.37 PRESSURE: 3565000 -254.185 -6.13101 241.583 -6.1311 -176.509 -108.12 241.584 -108.118 -140.503 GPRESSURE: 3565000 -217.38 20.2562 255.021 -54.8491 -99.7409 -149.963 197.305 -129.275 -157.942 PRESSAVG: 3565000 1.80176 9.57157 0.158844 9.57156 -5.96835 3.0328 0.15884 3.03286 15.0523 GPRESSAVG: 3565000 2.0451 9.64689 0.347058 8.95711 -5.90677 2.78992 0.230118 3.28206 15.0768 TIMING: 3565000 CPU: 9302.65, 0.00259192/step Wall: 9302.65, 0.00259192/step, 4.63306 hours remaining, 211.250000 MB of memory in use. ENERGY: 3565000 601.2973 1749.7974 1734.3376 91.3900 -212330.1849 18041.6584 0.0000 0.0000 34475.9602 -155635.7439 298.9934 -190111.7041 -155540.2422 298.2408 -190.3987 -158.3542 562336.7789 3.6286 3.7384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3565000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3565000 WRITING COORDINATES TO RESTART FILE AT STEP 3565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3566000 16.7082 41.0535 137.398 41.0529 -3.21778 80.5343 137.4 80.5343 -428.16 GPRESSURE: 3566000 38.9409 120.492 158.181 -31.8903 38.5434 78.0075 170.574 64.0584 -393.146 PRESSAVG: 3566000 -17.7587 20.687 -15.281 20.687 13.8911 -20.342 -15.281 -20.342 -3.36037 GPRESSAVG: 3566000 -17.7815 20.7422 -15.221 20.8028 13.7078 -20.0384 -14.9919 -20.613 -3.4643 TIMING: 3566000 CPU: 9305.3, 0.00264757/step Wall: 9305.3, 0.00264757/step, 4.7318 hours remaining, 211.375000 MB of memory in use. ENERGY: 3566000 586.1573 1780.2710 1756.2382 98.8806 -212675.9172 18167.0537 0.0000 0.0000 34480.8263 -155806.4902 299.0356 -190287.3165 -155709.3451 298.3461 -138.2232 -105.2205 561878.0576 -2.4093 -2.5127 PRESSURE: 3567000 -100.208 -39.4591 -29.5308 -39.4593 27.7234 28.4206 -29.5312 28.4213 19.418 GPRESSURE: 3567000 -82.9556 0.791672 -25.4058 46.1255 75.2104 7.95708 -53.3037 74.304 52.8493 PRESSAVG: 3567000 4.60888 6.33897 20.406 6.33896 -14.7198 11.3037 20.406 11.3036 0.922043 GPRESSAVG: 3567000 4.82451 6.75325 20.352 6.35056 -14.7273 11.3115 20.3375 11.7419 0.915832 TIMING: 3567000 CPU: 9307.87, 0.00257037/step Wall: 9307.87, 0.00257037/step, 4.59311 hours remaining, 211.375000 MB of memory in use. ENERGY: 3567000 578.3985 1793.2282 1745.1859 106.7916 -212426.4612 18284.9889 0.0000 0.0000 34278.6319 -155639.2362 297.2821 -189917.8680 -155550.4908 298.2282 -17.6887 15.0347 561785.1221 -3.0630 -2.9957 PRESSURE: 3568000 151.229 -29.9595 50.4787 -29.9587 77.7766 176.358 50.4788 176.359 182.38 GPRESSURE: 3568000 185.973 19.1509 11.2131 19.2479 129.761 194.11 98.5754 100.335 187.706 PRESSAVG: 3568000 28.2714 16.4553 1.09088 16.4553 -8.42298 31.9594 1.0909 31.9594 -15.6058 GPRESSAVG: 3568000 28.292 16.3964 1.13894 16.0262 -8.34778 32.1678 1.44273 31.8065 -15.7852 TIMING: 3568000 CPU: 9310.44, 0.00256855/step Wall: 9310.44, 0.00256855/step, 4.58915 hours remaining, 211.375000 MB of memory in use. ENERGY: 3568000 581.8816 1774.6661 1735.6780 90.0381 -213125.8230 18655.7515 0.0000 0.0000 34364.9727 -155922.8349 298.0309 -190287.8076 -155836.2184 297.6889 137.1286 167.8134 560195.8888 1.4142 1.3864 LDB: ============= START OF LOAD BALANCING ============== 9314.47 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9314.47 LDB: =============== DONE WITH MIGRATION ================ 9314.48 LDB: ============= START OF LOAD BALANCING ============== 9314.73 LDB: Largest compute 5798 load 0.022345 is 18.8% of average load 0.119005 LDB: Average compute 0.001341 is 1.1% of average load 0.119005 LDB: TIME 9314.74 LOAD: AVG 0.119005 MAX 0.161628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.801 MB LDB: TIME 9314.74 LOAD: AVG 0.119005 MAX 0.161628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.008 MB LDB: TIME 9314.74 LOAD: AVG 0.119005 MAX 0.161628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9314.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9314.74 PRESSURE: 3569000 -114.084 29.4613 71.3 29.4612 -71.498 75.6562 71.2995 75.6545 166.47 GPRESSURE: 3569000 -129.294 2.31171 -3.13003 51.4003 31.8977 88.9581 -25.1647 59.3806 170.593 PRESSAVG: 3569000 22.2669 -9.29353 12.1739 -9.29352 -27.0539 -12.6885 12.1739 -12.6885 11.4117 GPRESSAVG: 3569000 22.0589 -9.85614 11.871 -8.73321 -27.0244 -12.4496 12.0228 -12.6953 11.4824 TIMING: 3569000 CPU: 9313.03, 0.00259115/step Wall: 9313.03, 0.00259115/step, 4.6288 hours remaining, 212.277344 MB of memory in use. ENERGY: 3569000 592.2895 1807.6412 1726.8959 100.6184 -212792.1270 18253.6013 0.0000 0.0000 34424.0012 -155887.0794 298.5428 -190311.0805 -155799.2989 297.7346 -6.3706 24.3988 560045.5573 2.2082 2.1723 PRESSURE: 3570000 -175.099 180.898 -31.9485 180.899 -84.9399 183.777 -31.9485 183.777 -61.5629 GPRESSURE: 3570000 -143.158 217.051 -74.5524 196.89 -90.754 139.185 -38.9276 172.138 0.324755 PRESSAVG: 3570000 -5.23442 18.5141 -21.2738 18.5141 0.941294 50.8057 -21.2739 50.8057 14.5142 GPRESSAVG: 3570000 -4.99473 18.7845 -20.878 18.2447 1.35878 50.3347 -21.2757 51.1296 14.1353 TIMING: 3570000 CPU: 9315.61, 0.00258248/step Wall: 9315.61, 0.00258248/step, 4.6126 hours remaining, 212.476562 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: 3570000 585.4988 1739.8540 1761.8826 99.0534 -211915.7046 17891.3734 0.0000 0.0000 34372.7108 -155465.3315 298.0980 -189838.0424 -155374.4130 298.4824 -107.2005 -77.8624 560008.5495 3.4070 3.4998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3570000 WRITING COORDINATES TO DCD FILE MD.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 -3.35855 100.172 -334.734 100.171 17.652 -97.2098 -334.734 -97.2091 182.164 GPRESSURE: 3571000 33.6369 132.271 -299.79 94.4582 76.115 -144.366 -404.817 34.0814 189.692 PRESSAVG: 3571000 -4.12459 15.8227 -5.17342 15.8227 -0.699235 -9.7376 -5.17341 -9.73753 11.7138 GPRESSAVG: 3571000 -4.1481 15.6657 -5.34411 16.1656 -0.991643 -9.51468 -5.12882 -10.1672 11.8462 TIMING: 3571000 CPU: 9318.21, 0.00260293/step Wall: 9318.21, 0.00260293/step, 4.6484 hours remaining, 212.476562 MB of memory in use. ENERGY: 3571000 618.0385 1723.6470 1730.2043 98.5863 -212622.0397 18371.3588 0.0000 0.0000 34381.9099 -155698.2950 298.1778 -190080.2049 -155610.1794 298.8957 65.4858 99.8147 561088.3370 2.2967 2.2355 PRESSURE: 3572000 213.899 -144.962 51.9251 -144.962 -261.641 -3.4474 51.9254 -3.44782 20.5316 GPRESSURE: 3572000 221.377 -279.783 83.622 -50.9184 -213.904 27.1387 -1.78833 2.97608 61.6928 PRESSAVG: 3572000 29.848 14.6279 -15.7075 14.6278 -27.2335 3.19713 -15.7075 3.19714 14.3596 GPRESSAVG: 3572000 30.042 14.828 -15.7223 14.6115 -27.519 3.35741 -16.0525 3.14978 14.3734 TIMING: 3572000 CPU: 9320.8, 0.00258209/step Wall: 9320.8, 0.00258209/step, 4.61046 hours remaining, 212.476562 MB of memory in use. ENERGY: 3572000 589.4385 1839.4743 1705.5214 103.0588 -212523.6081 18355.4245 0.0000 0.0000 34579.9030 -155350.7877 299.8949 -189930.6907 -155258.2443 299.0664 -9.0699 23.0552 561637.0877 5.6580 5.6321 LDB: ============= START OF LOAD BALANCING ============== 9324.84 LDB: ============== END OF LOAD BALANCING =============== 9324.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9324.84 LDB: ============= START OF LOAD BALANCING ============== 9325.1 LDB: Largest compute 5796 load 0.022519 is 18.9% of average load 0.119128 LDB: Average compute 0.001344 is 1.1% of average load 0.119128 LDB: TIME 9325.1 LOAD: AVG 0.119128 MAX 0.161087 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.25 MB LDB: TIME 9325.1 LOAD: AVG 0.119128 MAX 0.161087 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: TIME 9325.1 LOAD: AVG 0.119128 MAX 0.161087 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: ============== END OF LOAD BALANCING =============== 9325.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9325.11 PRESSURE: 3573000 -70.581 -82.9969 -1.58178 -82.9971 98.2416 4.94845 -1.58187 4.94878 195.173 GPRESSURE: 3573000 8.52416 -66.8465 -11.4706 -22.564 166.797 -43.7862 37.1571 -22.8958 152.129 PRESSAVG: 3573000 -16.3281 9.20843 -8.93793 9.20841 21.8264 -14.942 -8.93792 -14.9419 -14.3261 GPRESSAVG: 3573000 -16.4617 8.88937 -9.31348 9.05189 21.9334 -15.1719 -8.86016 -14.7763 -14.4629 TIMING: 3573000 CPU: 9323.39, 0.00259923/step Wall: 9323.39, 0.00259923/step, 4.64035 hours remaining, 210.226562 MB of memory in use. ENERGY: 3573000 591.4308 1822.2464 1763.9172 95.8654 -211984.5786 18083.4791 0.0000 0.0000 34610.5668 -155017.0728 300.1608 -189627.6396 -154922.8124 300.2791 74.2778 109.1501 560021.3651 -2.9426 -2.9971 PRESSURE: 3574000 -189.999 122.926 64.3313 122.927 1.1482 6.18481 64.3299 6.18419 87.0101 GPRESSURE: 3574000 -128.548 37.6786 -13.8183 188.145 9.84298 -7.32369 69.6524 35.3672 113.208 PRESSAVG: 3574000 5.25615 5.27918 -23.0607 5.27922 34.9452 -22.2072 -23.0606 -22.2072 -21.3456 GPRESSAVG: 3574000 5.58748 5.31351 -23.1427 5.56163 34.7125 -22.1451 -23.0077 -22.176 -21.4169 TIMING: 3574000 CPU: 9325.97, 0.00257785/step Wall: 9325.97, 0.00257785/step, 4.60145 hours remaining, 210.429688 MB of memory in use. ENERGY: 3574000 604.5588 1793.8178 1756.6527 98.5093 -212200.5150 18024.8533 0.0000 0.0000 34389.6919 -155532.4310 298.2452 -189922.1229 -155440.8019 300.2029 -33.9470 -1.8321 560850.0758 6.2852 6.2943 PRESSURE: 3575000 27.3738 -113.58 12.8662 -113.581 -19.8788 232.329 12.8653 232.328 -291.42 GPRESSURE: 3575000 55.3642 9.44784 -2.1937 -141.685 -11.4276 208.754 -64.17 127.731 -236.801 PRESSAVG: 3575000 -43.5137 8.6477 16.0635 8.6477 28.2473 -10.0745 16.0635 -10.0745 -3.58382 GPRESSAVG: 3575000 -43.7433 8.4071 16.6559 8.38063 28.2385 -10.3549 15.319 -10.0267 -3.20522 TIMING: 3575000 CPU: 9328.55, 0.00257787/step Wall: 9328.55, 0.00257787/step, 4.60078 hours remaining, 210.429688 MB of memory in use. ENERGY: 3575000 612.4865 1749.0384 1764.7717 102.3303 -212032.3472 17972.9347 0.0000 0.0000 34555.1960 -155275.5896 299.6806 -189830.7856 -155181.2177 299.0625 -94.6418 -64.2881 560740.5247 -6.2834 -6.2367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3575000 WRITING COORDINATES TO DCD FILE MD.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 -225.114 65.4026 160.125 65.4035 -314.518 -152.506 160.125 -152.504 -268.812 GPRESSURE: 3576000 -159.086 106.915 208.472 -11.4783 -265.278 -23.6435 64.366 -196.681 -278.006 PRESSAVG: 3576000 3.59544 19.8792 -8.37765 19.8792 -17.2541 -18.2092 -8.37763 -18.2091 21.701 GPRESSAVG: 3576000 3.76762 20.1798 -9.07283 19.6528 -17.0761 -18.2323 -8.06469 -18.1254 21.2464 TIMING: 3576000 CPU: 9331.15, 0.00259863/step Wall: 9331.15, 0.00259863/step, 4.63712 hours remaining, 210.429688 MB of memory in use. ENERGY: 3576000 598.5382 1774.7123 1735.2745 91.2247 -211779.0241 17757.5467 0.0000 0.0000 34555.7164 -155266.0113 299.6851 -189821.7277 -155162.7721 299.2768 -269.4816 -234.1233 561712.8225 2.6808 2.6460 LDB: ============= START OF LOAD BALANCING ============== 9335.19 LDB: ============== END OF LOAD BALANCING =============== 9335.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9335.19 LDB: ============= START OF LOAD BALANCING ============== 9335.45 LDB: Largest compute 5841 load 0.022822 is 19.2% of average load 0.119061 LDB: Average compute 0.001346 is 1.1% of average load 0.119061 LDB: TIME 9335.46 LOAD: AVG 0.119061 MAX 0.161941 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.766 MB LDB: TIME 9335.46 LOAD: AVG 0.119061 MAX 0.161941 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.965 MB LDB: TIME 9335.46 LOAD: AVG 0.119061 MAX 0.161941 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9335.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9335.46 PRESSURE: 3577000 80.499 122.623 68.9013 122.624 -130.462 -118.625 68.9009 -118.626 -50.0922 GPRESSURE: 3577000 99.725 123.688 163.885 78.5941 -84.1471 -128.84 61.5257 -171.295 -27.405 PRESSAVG: 3577000 -5.13183 -3.65471 -5.29261 -3.65472 -13.2753 -18.4777 -5.2926 -18.4778 23.6745 GPRESSAVG: 3577000 -5.49167 -4.11417 -4.91293 -3.24619 -13.1265 -18.5101 -5.2005 -18.2369 23.9105 TIMING: 3577000 CPU: 9333.75, 0.0026015/step Wall: 9333.75, 0.0026015/step, 4.64152 hours remaining, 211.515625 MB of memory in use. ENERGY: 3577000 596.0869 1852.8988 1752.1632 109.0996 -212448.9691 18236.2955 0.0000 0.0000 34704.1341 -155198.2909 300.9722 -189902.4250 -155108.9219 299.7450 -33.3518 -3.9424 562290.0205 1.7558 1.7641 PRESSURE: 3578000 147.148 106.97 -142.203 106.97 14.5776 -85.802 -142.203 -85.8028 258.237 GPRESSURE: 3578000 214.295 64.5863 -17.1875 126.921 26.8231 -27.9546 -174.932 -72.9813 279.306 PRESSAVG: 3578000 -10.7547 14.7098 1.57826 14.7099 -10.749 5.76719 1.57827 5.76719 24.3038 GPRESSAVG: 3578000 -10.414 14.5858 1.80112 14.6558 -11.0937 6.28424 1.42922 5.38842 24.4464 TIMING: 3578000 CPU: 9336.33, 0.00257989/step Wall: 9336.33, 0.00257989/step, 4.60224 hours remaining, 211.585938 MB of memory in use. ENERGY: 3578000 582.7608 1822.9989 1753.0856 107.0456 -212484.1635 18415.6801 0.0000 0.0000 34516.6460 -155285.9465 299.3463 -189802.5925 -155191.7155 299.9567 139.9876 173.4747 560875.4130 0.9334 0.9796 PRESSURE: 3579000 -25.7544 39.9467 33.2801 39.9464 -305.721 106.269 33.2792 106.269 59.4844 GPRESSURE: 3579000 -6.72467 -38.5581 36.8121 -8.89041 -207.178 141.77 41.7139 116.528 41.4159 PRESSAVG: 3579000 -25.6993 -45.4789 -17.5663 -45.4789 13.6763 3.60987 -17.5663 3.60988 18.8185 GPRESSAVG: 3579000 -26.1805 -44.8019 -18.2293 -45.8481 14.0266 3.3122 -17.526 4.11504 18.7159 TIMING: 3579000 CPU: 9338.9, 0.00257203/step Wall: 9338.9, 0.00257203/step, 4.5875 hours remaining, 211.585938 MB of memory in use. ENERGY: 3579000 612.5975 1761.5510 1774.7406 91.5333 -211969.3887 17937.1577 0.0000 0.0000 34541.3769 -155250.4317 299.5607 -189791.8086 -155154.8928 299.3566 -90.6636 -57.4956 559551.8851 2.2651 2.1873 PRESSURE: 3580000 -205.522 -36.6261 113.684 -36.6269 -238.469 95.1294 113.684 95.1304 -213.579 GPRESSURE: 3580000 -154.744 24.7148 173.313 -69.5543 -208.886 145.864 16.3985 51.5873 -197.666 PRESSAVG: 3580000 6.16409 23.2359 1.20555 23.2358 14.5379 -9.56618 1.20559 -9.56619 -27.3533 GPRESSAVG: 3580000 6.51147 22.7507 1.92097 23.9923 14.3278 -9.59654 1.03422 -9.69532 -27.4536 TIMING: 3580000 CPU: 9341.48, 0.00257718/step Wall: 9341.48, 0.00257718/step, 4.59598 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: 3580000 588.6112 1799.5923 1775.9642 100.5062 -211981.7595 18114.0201 0.0000 0.0000 34398.6998 -155204.3657 298.3234 -189603.0654 -155109.6775 299.9188 -219.1899 -187.0987 564440.5648 -2.2171 -2.2048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3580000 WRITING COORDINATES TO DCD FILE MD.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 ============== 9345.58 LDB: ============== END OF LOAD BALANCING =============== 9345.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9345.58 LDB: ============= START OF LOAD BALANCING ============== 9345.84 LDB: Largest compute 5796 load 0.022586 is 19.0% of average load 0.118973 LDB: Average compute 0.001343 is 1.1% of average load 0.118973 LDB: TIME 9345.84 LOAD: AVG 0.118973 MAX 0.162931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.801 MB LDB: TIME 9345.84 LOAD: AVG 0.118973 MAX 0.162931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.871 MB LDB: TIME 9345.84 LOAD: AVG 0.118973 MAX 0.162931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.871 MB LDB: ============== END OF LOAD BALANCING =============== 9345.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9345.85 PRESSURE: 3581000 -56.347 -115.393 -19.3548 -115.393 -18.2286 12.9399 -19.3556 12.9405 14.4441 GPRESSURE: 3581000 -10.1082 -120.226 12.0843 -96.6011 23.722 -76.0627 1.51194 88.2238 18.4566 PRESSAVG: 3581000 34.1601 9.62078 19.2714 9.62082 -5.6844 -21.7248 19.2714 -21.7248 -18.1951 GPRESSAVG: 3581000 34.1613 9.81735 18.918 9.32417 -5.62239 -21.28 19.3376 -22.1338 -18.1442 TIMING: 3581000 CPU: 9344.13, 0.00265452/step Wall: 9344.13, 0.00265452/step, 4.73316 hours remaining, 212.406250 MB of memory in use. ENERGY: 3581000 641.3402 1762.1505 1748.5196 109.3569 -212689.6368 18472.6294 0.0000 0.0000 34685.5433 -155270.0969 300.8110 -189955.6401 -155172.5372 299.7874 -20.0439 10.6901 561645.0780 3.4269 3.4649 PRESSURE: 3582000 -167.25 71.1247 94.4997 71.1255 -137.424 129.95 94.4993 129.949 -52.7323 GPRESSURE: 3582000 -111.856 99.9937 29.2702 -53.4584 -120.936 123.275 91.0984 20.8785 -39.0581 PRESSAVG: 3582000 -17.7896 -9.25799 20.4402 -9.25799 6.60222 1.57027 20.4402 1.5703 26.8703 GPRESSAVG: 3582000 -17.7469 -8.89525 20.4059 -9.37537 6.63712 1.61668 20.5379 2.10083 27.0446 TIMING: 3582000 CPU: 9346.72, 0.00258282/step Wall: 9346.72, 0.00258282/step, 4.60459 hours remaining, 212.406250 MB of memory in use. ENERGY: 3582000 600.3199 1766.8820 1729.8893 105.2008 -212173.3151 18147.3569 0.0000 0.0000 34330.6223 -155493.0440 297.7330 -189823.6663 -155397.3460 299.4120 -119.1357 -90.6166 562574.5393 5.2276 5.3116 PRESSURE: 3583000 -100.205 -170.828 65.5515 -170.828 10.2561 50.0113 65.5516 50.0114 -53.3559 GPRESSURE: 3583000 -62.3403 -123.313 70.7875 -162.476 14.5635 7.35128 64.3221 187.61 8.45367 PRESSAVG: 3583000 -7.69014 -9.44957 31.2396 -9.44956 3.78078 28.9355 31.2395 28.9356 19.6195 GPRESSAVG: 3583000 -7.91131 -9.54282 31.2312 -9.10004 3.9703 28.7622 31.0957 28.769 19.6704 TIMING: 3583000 CPU: 9349.29, 0.00257722/step Wall: 9349.29, 0.00257722/step, 4.59389 hours remaining, 212.406250 MB of memory in use. ENERGY: 3583000 610.9863 1775.2160 1764.6186 94.8655 -212214.7184 17942.1131 0.0000 0.0000 34519.2051 -155507.7137 299.3684 -190026.9188 -155422.8155 298.8049 -47.7684 -13.1077 559663.8713 5.2367 5.2431 PRESSURE: 3584000 -70.0946 124.503 149.022 124.505 -132.612 3.45871 149.021 3.45862 201.778 GPRESSURE: 3584000 4.46032 147.349 144.936 94.2352 -73.4189 26.7092 78.161 -40.6428 156.586 PRESSAVG: 3584000 -20.0594 -6.31352 -3.28544 -6.31352 21.0811 -10.6407 -3.28545 -10.6407 -1.74383 GPRESSAVG: 3584000 -19.8726 -6.28253 -3.46916 -6.29632 20.8232 -10.3423 -3.52258 -10.9382 -1.71943 TIMING: 3584000 CPU: 9351.87, 0.00257337/step Wall: 9351.87, 0.00257337/step, 4.58632 hours remaining, 212.406250 MB of memory in use. ENERGY: 3584000 590.8150 1803.7768 1716.7282 93.0148 -212251.2572 18281.3321 0.0000 0.0000 34525.3497 -155240.2408 299.4217 -189765.5905 -155146.1789 299.5534 -0.3095 29.2092 561442.3268 -0.2407 -0.2563 LDB: ============= START OF LOAD BALANCING ============== 9355.9 LDB: ============== END OF LOAD BALANCING =============== 9355.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9355.9 LDB: ============= START OF LOAD BALANCING ============== 9356.16 LDB: Largest compute 5796 load 0.023639 is 19.8% of average load 0.119108 LDB: Average compute 0.001352 is 1.1% of average load 0.119108 LDB: TIME 9356.17 LOAD: AVG 0.119108 MAX 0.163535 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.586 MB LDB: TIME 9356.17 LOAD: AVG 0.119108 MAX 0.163535 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: TIME 9356.17 LOAD: AVG 0.119108 MAX 0.163535 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: ============== END OF LOAD BALANCING =============== 9356.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9356.17 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3585000 WRITING COORDINATES TO RESTART FILE AT STEP 3585000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3585000 207.59 14.6031 -32.0129 14.6032 -163.686 125 -32.0133 125.001 -92.4669 GPRESSURE: 3585000 204.163 -13.5524 -9.15365 30.2107 -113.063 137.94 -24.3962 175.679 -36.3281 PRESSAVG: 3585000 12.2525 26.6578 13.0927 26.6578 -29.9917 -1.08766 13.0927 -1.08765 9.21242 GPRESSAVG: 3585000 12.3018 26.2574 13.0982 26.5162 -30.0105 -1.08601 13.6325 -0.954954 9.19238 TIMING: 3585000 CPU: 9356.1, 0.00423738/step Wall: 9356.1, 0.00423738/step, 7.55077 hours remaining, 210.437500 MB of memory in use. ENERGY: 3585000 626.3109 1821.4337 1744.2224 108.2970 -212089.4797 18295.0865 0.0000 0.0000 34643.1442 -154850.9851 300.4433 -189494.1292 -154762.6496 300.9297 -16.1877 18.2572 561893.7967 -2.8422 -2.8388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3585000 WRITING VELOCITIES TO RESTART FILE AT STEP 3585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3586000 -61.0854 -128.694 -22.9074 -128.694 111.424 176.078 -22.9069 176.077 -150.839 GPRESSURE: 3586000 -66.2016 -112.758 27.5193 -106.196 157.02 174.674 -25.0451 68.5306 -97.2904 PRESSAVG: 3586000 -17.0621 5.85204 -9.99225 5.85205 28.6969 -6.32164 -9.99225 -6.32172 10.4263 GPRESSAVG: 3586000 -17.2436 6.01806 -9.75016 6.05731 28.7623 -6.7262 -10.6157 -6.198 10.3801 TIMING: 3586000 CPU: 9358.79, 0.00269004/step Wall: 9358.79, 0.00269004/step, 4.79276 hours remaining, 210.437500 MB of memory in use. ENERGY: 3586000 621.7456 1824.3489 1733.4709 104.2787 -212292.8465 18346.8836 0.0000 0.0000 34467.1762 -155194.9426 298.9172 -189662.1189 -155097.7445 300.3666 -33.5001 -2.1574 562219.9915 7.3537 7.2996 PRESSURE: 3587000 54.3695 278.001 22.0671 278.001 -17.5865 184.978 22.0678 184.977 -39.2168 GPRESSURE: 3587000 85.3374 347.581 56.5164 159.099 -12.1381 150.951 3.47593 186.083 22.5251 PRESSAVG: 3587000 -28.9577 20.4954 16.4737 20.4954 14.3769 9.58803 16.4737 9.58797 15.3803 GPRESSAVG: 3587000 -28.9028 20.108 16.3653 20.6427 14.4375 9.3579 16.5184 9.89945 15.3547 TIMING: 3587000 CPU: 9361.37, 0.00257827/step Wall: 9361.37, 0.00257827/step, 4.5929 hours remaining, 210.437500 MB of memory in use. ENERGY: 3587000 585.7915 1806.3817 1747.7503 92.3721 -212708.5201 18469.4986 0.0000 0.0000 34630.0579 -155376.6679 300.3298 -190006.7258 -155285.4456 299.6725 -0.8112 31.9081 562643.7803 0.2665 0.2965 PRESSURE: 3588000 394.843 52.3724 -168.5 52.3734 -151.524 -17.4899 -168.5 -17.4899 62.2035 GPRESSURE: 3588000 394.305 117.739 -122.918 -0.0644597 -150.567 10.9262 -132.261 -24.586 164.527 PRESSAVG: 3588000 -28.5948 8.53994 -26.916 8.5399 -2.31896 19.3501 -26.916 19.3501 24.6928 GPRESSAVG: 3588000 -28.5299 8.93781 -27.0844 8.17991 -2.61762 19.5378 -26.5443 19.5066 24.9269 TIMING: 3588000 CPU: 9363.95, 0.0025799/step Wall: 9363.95, 0.0025799/step, 4.59509 hours remaining, 210.437500 MB of memory in use. ENERGY: 3588000 556.9704 1749.4162 1729.9309 97.2453 -212379.1263 18197.3834 0.0000 0.0000 34469.1701 -155579.0100 298.9345 -190048.1801 -155484.3208 298.7897 101.8408 136.0883 559981.4728 -2.0737 -2.0736 LDB: ============= START OF LOAD BALANCING ============== 9368 LDB: ============== END OF LOAD BALANCING =============== 9368 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9368 LDB: ============= START OF LOAD BALANCING ============== 9368.26 LDB: Largest compute 5796 load 0.022122 is 18.6% of average load 0.119157 LDB: Average compute 0.001342 is 1.1% of average load 0.119157 LDB: TIME 9368.26 LOAD: AVG 0.119157 MAX 0.163046 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 9368.26 LOAD: AVG 0.119157 MAX 0.163046 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 9368.26 LOAD: AVG 0.119157 MAX 0.163046 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9368.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9368.27 PRESSURE: 3589000 184.638 -122.382 81.9796 -122.381 70.988 -21.5051 81.9802 -21.5036 -205.505 GPRESSURE: 3589000 234.218 -116.551 156.796 -109.911 144.12 -59.6872 22.8428 -58.0232 -234.734 PRESSAVG: 3589000 13.6878 19.0006 25.9802 19.0007 15.5478 -2.85208 25.9802 -2.85208 -23.5067 GPRESSAVG: 3589000 13.7026 18.874 26.1597 19.1797 15.6601 -2.82753 25.5875 -2.65797 -23.5857 TIMING: 3589000 CPU: 9366.55, 0.00259785/step Wall: 9366.55, 0.00259785/step, 4.62635 hours remaining, 210.746094 MB of memory in use. ENERGY: 3589000 600.9225 1759.2216 1748.3189 106.5917 -212496.7747 18505.5417 0.0000 0.0000 34274.8752 -155501.3031 297.2495 -189776.1783 -155408.4889 299.2906 16.7070 47.8679 562653.0520 1.9096 1.9256 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3590000 WRITING COORDINATES TO RESTART FILE AT STEP 3590000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3590000 -89.2384 49.1554 2.97438 49.1554 -127.871 -128.035 2.97414 -128.034 -126.705 GPRESSURE: 3590000 -33.6563 75.0149 -36.7524 52.6401 -133.665 -135.374 89.5052 -85.238 -74.0421 PRESSAVG: 3590000 3.86046 -28.2463 2.3335 -28.2463 35.825 -15.0481 2.3335 -15.0481 -30.5088 GPRESSAVG: 3590000 3.6903 -28.2313 2.12119 -28.2028 35.9226 -14.8941 2.3725 -15.1935 -30.3606 TIMING: 3590000 CPU: 9369.14, 0.00259331/step Wall: 9369.14, 0.00259331/step, 4.61754 hours remaining, 210.746094 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: 3590000 588.0376 1762.6370 1721.4100 99.2638 -212242.9388 18224.2491 0.0000 0.0000 34394.6612 -155452.6802 298.2883 -189847.3414 -155354.4774 299.1266 -114.6047 -80.4546 562857.1843 3.0589 3.0841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3590000 WRITING VELOCITIES TO RESTART FILE AT STEP 3590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3591000 -91.9122 10.3057 53.4851 10.3047 -243.67 105.521 53.4862 105.522 -185.949 GPRESSURE: 3591000 -13.4637 27.1307 170.244 -50.392 -226.942 69.2352 -81.3921 70.1136 -170.665 PRESSAVG: 3591000 -0.0709261 -20.7407 -2.04335 -20.7407 9.93223 -50.802 -2.04331 -50.802 -17.1116 GPRESSAVG: 3591000 0.10394 -20.7476 -2.33521 -20.7234 10.1252 -50.9113 -2.06106 -50.8419 -17.4918 TIMING: 3591000 CPU: 9371.73, 0.00258643/step Wall: 9371.73, 0.00258643/step, 4.60457 hours remaining, 210.746094 MB of memory in use. ENERGY: 3591000 648.9416 1785.3475 1733.6687 91.4920 -212255.8339 18165.8683 0.0000 0.0000 34484.9343 -155345.5815 299.0712 -189830.5157 -155255.4375 299.4198 -173.8439 -137.0234 561637.9993 -2.4168 -2.4209 PRESSURE: 3592000 -245.533 98.6283 198.66 98.6284 -208.179 135.765 198.66 135.765 -289.914 GPRESSURE: 3592000 -213.722 64.1468 224.231 78.3119 -226.628 189.729 181.515 99.2663 -207.351 PRESSAVG: 3592000 -1.04638 10.9984 9.19076 10.9984 33.0227 -28.2919 9.19078 -28.2919 -13.9351 GPRESSAVG: 3592000 -1.09424 11.4134 9.72986 10.7916 32.8229 -28.3195 8.86837 -28.4461 -13.4513 TIMING: 3592000 CPU: 9374.31, 0.00257998/step Wall: 9374.31, 0.00257998/step, 4.59236 hours remaining, 210.746094 MB of memory in use. ENERGY: 3592000 607.0725 1777.8624 1750.6206 92.3583 -211972.0086 18014.5129 0.0000 0.0000 34847.6663 -154881.9155 302.2170 -189729.5818 -154788.3546 299.6706 -247.8752 -215.9001 562615.1212 6.0137 6.0925 LDB: ============= START OF LOAD BALANCING ============== 9378.35 LDB: ============== END OF LOAD BALANCING =============== 9378.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9378.35 LDB: ============= START OF LOAD BALANCING ============== 9378.61 LDB: Largest compute 5796 load 0.023016 is 19.3% of average load 0.119047 LDB: Average compute 0.001345 is 1.1% of average load 0.119047 LDB: TIME 9378.62 LOAD: AVG 0.119047 MAX 0.163163 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 9378.62 LOAD: AVG 0.119047 MAX 0.163163 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 9378.62 LOAD: AVG 0.119047 MAX 0.163163 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: ============== END OF LOAD BALANCING =============== 9378.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9378.62 PRESSURE: 3593000 91.7001 -36.6966 112.506 -36.6983 110.655 110.393 112.506 110.393 128.161 GPRESSURE: 3593000 102.715 18.949 134.038 -62.3168 199.016 57.0431 73.5035 81.1529 129.002 PRESSAVG: 3593000 1.64324 3.66755 39.3273 3.66754 -32.171 -5.5661 39.3273 -5.56614 26.6178 GPRESSAVG: 3593000 1.35354 3.35846 39.3195 3.68501 -31.8909 -5.10979 39.5087 -5.91293 26.5541 TIMING: 3593000 CPU: 9376.91, 0.00259906/step Wall: 9376.91, 0.00259906/step, 4.62561 hours remaining, 212.027344 MB of memory in use. ENERGY: 3593000 588.3902 1796.8691 1761.3379 117.3431 -212376.8927 18433.8852 0.0000 0.0000 34330.1742 -155348.8931 297.7291 -189679.0673 -155253.3468 300.0056 110.1722 143.5779 562199.9041 -1.3033 -1.3278 PRESSURE: 3594000 -91.0819 -196.767 -47.8662 -196.767 -135.222 60.1695 -47.8676 60.1705 -68.4575 GPRESSURE: 3594000 -106.329 -190.261 53.6412 -243.786 -82.1337 -8.12698 -87.0961 23.9039 -7.80755 PRESSAVG: 3594000 28.205 -15.9737 17.4983 -15.9737 -32.4517 -4.83293 17.4982 -4.83284 17.3204 GPRESSAVG: 3594000 28.3339 -16.0555 17.5622 -16.0245 -32.6418 -4.69408 17.2352 -4.75774 17.3309 TIMING: 3594000 CPU: 9379.49, 0.00258413/step Wall: 9379.49, 0.00258413/step, 4.59832 hours remaining, 212.027344 MB of memory in use. ENERGY: 3594000 607.8241 1806.7721 1730.4531 85.1293 -212141.2504 18142.4020 0.0000 0.0000 34425.2688 -155343.4010 298.5538 -189768.6698 -155262.8327 299.0238 -98.2537 -65.4236 562284.5771 4.3579 4.3410 PRESSURE: 3595000 57.2135 -26.9312 76.7605 -26.9334 14.5698 -58.0758 76.7594 -58.0792 176.955 GPRESSURE: 3595000 48.8294 42.6694 -36.4713 -78.5037 87.7199 -42.4596 161.774 -42.9148 199.647 PRESSAVG: 3595000 7.09375 -2.46579 15.934 -2.4658 2.71777 7.31586 15.934 7.3159 -10.9114 GPRESSAVG: 3595000 6.83167 -2.66529 16.2522 -2.35446 2.82325 7.23059 15.6521 7.12736 -10.926 TIMING: 3595000 CPU: 9382.07, 0.0025812/step Wall: 9382.07, 0.0025812/step, 4.59238 hours remaining, 212.027344 MB of memory in use. ENERGY: 3595000 569.9740 1794.5891 1731.2761 114.2094 -212723.6166 18479.4593 0.0000 0.0000 34581.0876 -155453.0210 299.9051 -190034.1087 -155363.8807 299.2204 82.9126 112.0653 561842.0160 -0.3666 -0.4237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3595000 WRITING COORDINATES TO DCD FILE MD.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 75.0886 -25.242 -69.9434 -25.2418 140.563 -64.2663 -69.9429 -64.2648 -79.7429 GPRESSURE: 3596000 128.616 -52.2726 -52.1728 58.7059 121.691 -48.8267 -54.0168 -93.3023 -12.0234 PRESSAVG: 3596000 40.0262 -15.8464 33.1959 -15.8464 -8.63687 10.4083 33.1959 10.4082 -29.5645 GPRESSAVG: 3596000 40.2927 -15.7211 32.8059 -15.9573 -8.78861 10.114 33.4308 10.6874 -29.635 TIMING: 3596000 CPU: 9384.75, 0.00267794/step Wall: 9384.75, 0.00267794/step, 4.76376 hours remaining, 212.152344 MB of memory in use. ENERGY: 3596000 640.0789 1769.5394 1748.8879 101.1613 -212540.3767 18456.9716 0.0000 0.0000 34637.1213 -155186.6163 300.3911 -189823.7376 -155094.4340 299.2505 45.3028 79.4277 561244.5515 0.6083 0.6230 LDB: ============= START OF LOAD BALANCING ============== 9388.79 LDB: ============== END OF LOAD BALANCING =============== 9388.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9388.79 LDB: ============= START OF LOAD BALANCING ============== 9389.05 LDB: Largest compute 5796 load 0.024175 is 20.3% of average load 0.119060 LDB: Average compute 0.001343 is 1.1% of average load 0.119060 LDB: TIME 9389.05 LOAD: AVG 0.11906 MAX 0.162622 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.059 MB LDB: TIME 9389.06 LOAD: AVG 0.11906 MAX 0.162622 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.137 MB LDB: TIME 9389.06 LOAD: AVG 0.11906 MAX 0.162622 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9389.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9389.06 PRESSURE: 3597000 -323.07 82.6936 0.984354 82.6948 -308.049 -45.837 0.98414 -45.8355 -164.414 GPRESSURE: 3597000 -337.755 66.6998 -21.491 24.0867 -230.849 -42.6192 3.8517 -21.1566 -126.539 PRESSAVG: 3597000 -12.3356 34.7677 6.78726 34.7678 -7.11889 19.3823 6.7872 19.3823 29.3187 GPRESSAVG: 3597000 -12.432 34.8966 7.25729 34.4847 -6.96526 19.6778 6.5632 19.3905 29.4188 TIMING: 3597000 CPU: 9387.34, 0.00258628/step Wall: 9387.34, 0.00258628/step, 4.59998 hours remaining, 211.003906 MB of memory in use. ENERGY: 3597000 592.5929 1768.2816 1740.1594 93.2332 -212063.3530 17950.6472 0.0000 0.0000 34481.7040 -155436.7347 299.0432 -189918.4388 -155343.8714 299.4088 -265.1774 -231.7142 562788.9620 3.2880 3.3405 PRESSURE: 3598000 11.5744 18.4947 -29.4302 18.4944 18.9095 90.6491 -29.4305 90.6478 -196.844 GPRESSURE: 3598000 -0.761215 71.7825 -39.1453 -14.9392 113.732 90.5468 -22.8839 72.3084 -177.932 PRESSAVG: 3598000 -10.7232 -19.6826 25.125 -19.6826 21.1576 -11.0291 25.125 -11.0291 18.0168 GPRESSAVG: 3598000 -10.6742 -19.5378 24.8599 -19.4766 20.9569 -10.8678 25.3849 -10.9875 18.1784 TIMING: 3598000 CPU: 9389.92, 0.00258094/step Wall: 9389.92, 0.00258094/step, 4.58977 hours remaining, 211.003906 MB of memory in use. ENERGY: 3598000 568.6333 1731.6030 1739.0750 88.3964 -212149.9276 18020.6093 0.0000 0.0000 34292.6948 -155708.9158 297.4040 -190001.6106 -155616.1819 298.8481 -55.4533 -21.6536 561699.6059 9.4837 9.4870 PRESSURE: 3599000 -145.585 -27.3713 -7.66196 -27.3702 -103.303 81.0667 -7.66101 81.066 -156.847 GPRESSURE: 3599000 -51.26 -58.928 53.1814 -18.3872 -135.389 -29.0135 37.9066 153.508 -114.387 PRESSAVG: 3599000 -12.1456 7.19184 29.1907 7.19179 21.4393 -13.7279 29.1907 -13.728 0.447126 GPRESSAVG: 3599000 -11.83 7.11139 29.1315 7.29418 21.3716 -13.8035 29.5421 -13.6307 0.340097 TIMING: 3599000 CPU: 9392.51, 0.00258771/step Wall: 9392.51, 0.00258771/step, 4.60108 hours remaining, 211.003906 MB of memory in use. ENERGY: 3599000 581.9117 1814.1240 1736.3644 100.6445 -212304.8852 17978.3308 0.0000 0.0000 34660.2284 -155433.2815 300.5915 -190093.5099 -155340.8608 298.7184 -135.2449 -100.3453 561481.9443 3.2469 3.2939 PRESSURE: 3600000 -264.751 -144.247 12.5773 -144.247 -39.1115 88.0998 12.5776 88.0992 -99.8319 GPRESSURE: 3600000 -224.485 -184.525 -0.537755 -131.429 34.1327 64.008 -32.9289 173.523 -114.881 PRESSAVG: 3600000 -38.023 4.00036 13.4727 4.00033 -21.0211 -26.8218 13.4727 -26.8218 61.6968 GPRESSAVG: 3600000 -37.9479 4.07333 13.8336 4.44112 -21.1889 -26.9296 13.018 -26.8823 61.7243 TIMING: 3600000 CPU: 9395.1, 0.00259157/step Wall: 9395.1, 0.00259157/step, 4.60724 hours remaining, 211.003906 MB of memory 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 611.5860 1782.1765 1757.0823 99.1207 -212118.4469 18093.5292 0.0000 0.0000 34675.2158 -155099.7364 300.7215 -189774.9522 -155009.7624 299.7733 -134.5649 -101.7442 561709.9772 0.8842 0.8625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600000 WRITING COORDINATES TO DCD FILE MD.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 ============== 9399.18 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9399.18 LDB: =============== DONE WITH MIGRATION ================ 9399.18 LDB: ============= START OF LOAD BALANCING ============== 9399.44 LDB: Largest compute 5796 load 0.023803 is 20.0% of average load 0.119085 LDB: Average compute 0.001340 is 1.1% of average load 0.119085 LDB: TIME 9399.44 LOAD: AVG 0.119085 MAX 0.163977 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.574 MB LDB: TIME 9399.44 LOAD: AVG 0.119085 MAX 0.163977 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: TIME 9399.44 LOAD: AVG 0.119085 MAX 0.163977 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: ============== END OF LOAD BALANCING =============== 9399.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9399.45 PRESSURE: 3601000 176.51 -103.708 -195.993 -103.708 22.0853 -54.2052 -195.993 -54.206 -45.9927 GPRESSURE: 3601000 190.048 -171.064 -181.925 -56.4594 62.7928 -42.7541 -197.605 -80.2956 -9.32868 PRESSAVG: 3601000 6.79125 -10.7122 -17.4482 -10.7121 4.22958 17.5162 -17.4482 17.5162 -15.958 GPRESSAVG: 3601000 6.85727 -10.649 -17.5699 -11.0521 4.22705 17.9491 -17.3243 17.0112 -15.9577 TIMING: 3601000 CPU: 9397.74, 0.00264262/step Wall: 9397.74, 0.00264262/step, 4.69727 hours remaining, 211.828125 MB of memory in use. ENERGY: 3601000 566.1837 1808.3375 1743.1343 86.1857 -212031.2324 18338.9070 0.0000 0.0000 34555.3889 -154933.0953 299.6823 -189488.4842 -154836.7378 300.0585 50.8676 81.1707 563673.8315 -1.6457 -1.6245 PRESSURE: 3602000 92.7057 -14.6898 -130.697 -14.6896 -376.039 57.2381 -130.697 57.2385 -162.122 GPRESSURE: 3602000 77.6762 42.9008 -40.9761 -38.5372 -283.539 -8.70368 -159.137 85.9162 -136.24 PRESSAVG: 3602000 32.702 31.5503 18.5241 31.5503 -27.7364 -20.9183 18.5241 -20.9183 -9.05088 GPRESSAVG: 3602000 32.5994 31.3279 17.944 31.7641 -27.6524 -21.0137 18.6848 -20.3754 -8.957 TIMING: 3602000 CPU: 9400.33, 0.00258583/step Wall: 9400.33, 0.00258582/step, 4.59559 hours remaining, 212.027344 MB of memory in use. ENERGY: 3602000 642.3507 1746.6750 1743.9102 98.5980 -212193.1994 18187.3010 0.0000 0.0000 34577.5573 -155196.8071 299.8745 -189774.3644 -155108.4427 299.9072 -148.4852 -114.0345 564677.6508 -1.3618 -1.3367 PRESSURE: 3603000 -45.5664 33.0582 73.2147 33.0586 -100.562 48.5841 73.2151 48.5847 -118.752 GPRESSURE: 3603000 -15.2241 21.5097 50.3861 41.052 -70.1743 52.7706 43.6015 89.4869 -67.9783 PRESSAVG: 3603000 -18.1411 -8.30737 -5.81624 -8.30738 23.0029 -31.4738 -5.81622 -31.4737 -5.97282 GPRESSAVG: 3603000 -18.1194 -8.01134 -5.55359 -8.52443 23.0761 -31.5153 -5.42705 -31.8383 -6.05364 TIMING: 3603000 CPU: 9402.92, 0.00259072/step Wall: 9402.92, 0.00259072/step, 4.60356 hours remaining, 212.027344 MB of memory in use. ENERGY: 3603000 609.8695 1832.0393 1744.3216 92.6131 -212041.2336 18194.8571 0.0000 0.0000 34755.0144 -154812.5186 301.4135 -189567.5330 -154719.0635 299.8673 -88.2935 -51.1256 562268.8285 -0.3704 -0.3656 PRESSURE: 3604000 -251.463 5.67042 109.298 5.67089 68.9632 33.8914 109.298 33.8907 -39.8657 GPRESSURE: 3604000 -198.035 88.091 49.6117 -9.19147 108.37 79.1626 154.246 -23.8535 -38.3129 PRESSAVG: 3604000 -2.42682 15.6767 16.3224 15.6767 45.4438 -2.57757 16.3224 -2.57757 -25.1882 GPRESSAVG: 3604000 -2.65176 15.4358 16.5115 15.8337 45.5358 -2.74224 16.0017 -2.67995 -25.1222 TIMING: 3604000 CPU: 9405.5, 0.00257962/step Wall: 9405.5, 0.00257962/step, 4.58312 hours remaining, 212.027344 MB of memory in use. ENERGY: 3604000 628.8343 1802.6272 1754.3816 105.6744 -211957.6929 18099.1039 0.0000 0.0000 34885.1155 -154681.9560 302.5418 -189567.0715 -154583.0990 300.9707 -74.1217 -42.6594 563040.0012 5.9429 5.9206 LDB: ============= START OF LOAD BALANCING ============== 9409.54 LDB: ============== END OF LOAD BALANCING =============== 9409.54 LDB: =============== DONE WITH MIGRATION ================ 9409.54 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9409.8 LDB: Largest compute 5796 load 0.022175 is 18.6% of average load 0.119002 LDB: Average compute 0.001337 is 1.1% of average load 0.119002 LDB: TIME 9409.8 LOAD: AVG 0.119002 MAX 0.161888 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.035 MB LDB: TIME 9409.8 LOAD: AVG 0.119002 MAX 0.161888 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: TIME 9409.8 LOAD: AVG 0.119002 MAX 0.161888 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: ============== END OF LOAD BALANCING =============== 9409.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9409.81 PRESSURE: 3605000 155.66 -85.0798 152.789 -85.0794 -27.3818 156.702 152.79 156.702 89.4927 GPRESSURE: 3605000 155.824 -9.59143 108.749 -194.959 13.0663 103.271 118.597 200.85 148.255 PRESSAVG: 3605000 6.63837 24.2333 8.8328 24.2333 -22.9446 -1.61734 8.83279 -1.61735 26.7296 GPRESSAVG: 3605000 6.79732 24.0301 8.47279 24.4864 -22.9403 -1.63309 8.84179 -1.51027 26.5975 TIMING: 3605000 CPU: 9408.09, 0.0025933/step Wall: 9408.09, 0.0025933/step, 4.60671 hours remaining, 211.375000 MB of memory in use. ENERGY: 3605000 583.0901 1768.7105 1751.6222 92.4593 -212513.2742 18379.7307 0.0000 0.0000 34537.6747 -155399.9866 299.5286 -189937.6613 -155300.7649 299.8514 72.5903 105.7151 561755.0781 3.4744 3.4848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3605000 WRITING COORDINATES TO DCD FILE MD.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: 3606000 -77.2066 -172.283 -93.4666 -172.284 126.907 -100.349 -93.4657 -100.348 -111.106 GPRESSURE: 3606000 -19.2359 -50.1743 -59.2546 -177.123 113.646 -74.1573 -110.376 -37.9623 -61.1292 PRESSAVG: 3606000 32.0333 5.73055 -36.2481 5.73054 6.24764 -1.842 -36.2481 -1.84201 -45.2921 GPRESSAVG: 3606000 32.1394 6.05769 -35.593 5.34314 5.89583 -1.70886 -36.7361 -2.07197 -45.3374 TIMING: 3606000 CPU: 9410.7, 0.00260628/step Wall: 9410.7, 0.00260628/step, 4.62904 hours remaining, 211.574219 MB of memory in use. ENERGY: 3606000 611.2763 1789.7353 1754.4034 97.1852 -212283.7756 18194.2601 0.0000 0.0000 34496.6491 -155340.2663 299.1728 -189836.9154 -155241.6969 299.6627 -20.4685 11.0936 562735.7518 -2.3370 -2.4341 PRESSURE: 3607000 -377.778 248.302 54.9749 248.301 -329.08 -112.057 54.9755 -112.055 -218.585 GPRESSURE: 3607000 -363.334 258.154 38.7607 253.821 -321.527 -87.2644 130.366 -167.454 -139.668 PRESSAVG: 3607000 -41.0476 27.5152 -0.900192 27.5152 -13.5385 47.4768 -0.900166 47.4768 55.6621 GPRESSAVG: 3607000 -41.2149 27.8331 -1.45875 27.4147 -13.3265 47.1967 -0.31733 47.7889 55.701 TIMING: 3607000 CPU: 9413.28, 0.00258107/step Wall: 9413.28, 0.00258107/step, 4.58355 hours remaining, 211.574219 MB of memory in use. ENERGY: 3607000 595.2183 1704.3388 1768.2996 92.2696 -211768.0440 17855.4125 0.0000 0.0000 34243.9928 -155508.5124 296.9817 -189752.5052 -155410.5203 299.7597 -308.4812 -274.8432 562800.2169 0.3587 0.3866 PRESSURE: 3608000 29.2198 128.17 -72.6462 128.17 25.7794 -3.72927 -72.6467 -3.72938 -97.8785 GPRESSURE: 3608000 -4.1026 134.238 -60.7131 37.0413 99.8688 25.4019 -86.6095 -47.8476 -42.8883 PRESSAVG: 3608000 -15.0674 -9.86121 -5.48405 -9.86122 -4.15924 -0.448124 -5.48407 -0.448056 9.9995 GPRESSAVG: 3608000 -14.8331 -9.68079 -5.3343 -10.1924 -4.34533 -0.437587 -5.42179 -0.399786 10.0261 TIMING: 3608000 CPU: 9415.86, 0.00258039/step Wall: 9415.86, 0.00258039/step, 4.58162 hours remaining, 211.574219 MB of memory in use. ENERGY: 3608000 612.0746 1788.6923 1708.2090 97.3023 -212697.6643 18339.5784 0.0000 0.0000 34246.4133 -155905.3945 297.0027 -190151.8077 -155819.2935 297.5824 -14.2931 17.6260 560614.2783 -3.0757 -3.0508 LDB: ============= START OF LOAD BALANCING ============== 9419.9 LDB: ============== END OF LOAD BALANCING =============== 9419.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9419.9 LDB: ============= START OF LOAD BALANCING ============== 9420.16 LDB: Largest compute 5796 load 0.022944 is 19.3% of average load 0.118983 LDB: Average compute 0.001341 is 1.1% of average load 0.118983 LDB: TIME 9420.17 LOAD: AVG 0.118983 MAX 0.158779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.723 MB LDB: TIME 9420.17 LOAD: AVG 0.118983 MAX 0.158779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.797 MB LDB: TIME 9420.17 LOAD: AVG 0.118983 MAX 0.158779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9420.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9420.17 PRESSURE: 3609000 12.4755 -81.8357 2.72703 -81.8359 74.9033 -18.4924 2.72623 -18.4915 134.758 GPRESSURE: 3609000 71.8755 -58.351 37.8826 -59.0571 109.858 0.722935 -26.7962 -47.8069 141.392 PRESSAVG: 3609000 9.82746 -28.0653 -3.5955 -28.0653 -22.8025 -13.5151 -3.59549 -13.5151 0.466237 GPRESSAVG: 3609000 10.1704 -28.5179 -3.66096 -27.6451 -22.5828 -13.7185 -3.8697 -13.5529 0.0901831 TIMING: 3609000 CPU: 9418.46, 0.00259899/step Wall: 9418.46, 0.00259899/step, 4.61393 hours remaining, 212.339844 MB of memory in use. ENERGY: 3609000 573.7662 1754.0731 1728.2236 86.8397 -212990.1426 18665.5081 0.0000 0.0000 34440.1227 -155741.6093 298.6826 -190181.7320 -155653.5484 297.5433 74.0457 107.7084 561134.8721 -4.1696 -4.1074 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3610000 WRITING COORDINATES TO RESTART FILE AT STEP 3610000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3610000 -47.2063 -81.8154 -71.0441 -81.815 -242.679 -20.2113 -71.0441 -20.2136 187.12 GPRESSURE: 3610000 -54.2202 -75.6595 41.0178 -13.1335 -145.874 -12.091 -136.051 -20.4577 197.162 PRESSAVG: 3610000 6.97567 -22.3881 -22.1879 -22.388 -0.877877 -1.03211 -22.1879 -1.03209 3.75433 GPRESSAVG: 3610000 6.89995 -22.5003 -21.9268 -22.3782 -1.14276 -0.572686 -21.8667 -1.60384 4.24355 TIMING: 3610000 CPU: 9421.13, 0.00267512/step Wall: 9421.13, 0.00267512/step, 4.74834 hours remaining, 212.464844 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: 3610000 580.2732 1765.9387 1758.9652 100.5814 -212406.9821 18202.7939 0.0000 0.0000 34520.9981 -155477.4317 299.3840 -189998.4298 -155381.7737 298.4055 -34.2551 -0.9773 561643.4687 3.2840 3.3336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3610000 WRITING VELOCITIES TO RESTART FILE AT STEP 3610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3611000 172.904 63.9303 202.966 63.9298 72.2447 93.9616 202.967 93.9618 -35.6476 GPRESSURE: 3611000 257.332 57.1181 278.433 30.23 49.0721 90.201 89.0778 28.1056 -4.12992 PRESSAVG: 3611000 -30.663 19.521 25.7852 19.521 35.8152 15.9825 25.7852 15.9825 12.7062 GPRESSAVG: 3611000 -30.5046 19.8936 25.5513 19.4069 35.9241 16.1095 25.6574 15.923 12.5657 TIMING: 3611000 CPU: 9423.72, 0.00258832/step Wall: 9423.72, 0.00258832/step, 4.59354 hours remaining, 212.464844 MB of memory in use. ENERGY: 3611000 618.6118 1782.1197 1732.5140 104.2644 -212437.5459 18360.9126 0.0000 0.0000 34382.8207 -155456.3028 298.1857 -189839.1235 -155363.4224 299.5271 69.8337 100.7581 560225.5223 5.9528 5.9951 PRESSURE: 3612000 -22.3211 119.559 163.355 119.559 5.18669 -109.04 163.355 -109.039 -113.143 GPRESSURE: 3612000 26.7757 94.8133 197.93 62.9726 7.86515 -135.392 230.262 -72.644 -65.0878 PRESSAVG: 3612000 10.9433 -17.2911 1.55834 -17.2911 30.1524 24.5411 1.55833 24.541 -47.8486 GPRESSAVG: 3612000 10.8036 -17.7245 1.8062 -17.4624 30.4791 24.4322 1.77647 25.508 -48.0606 TIMING: 3612000 CPU: 9426.31, 0.00259028/step Wall: 9426.31, 0.00259028/step, 4.59631 hours remaining, 212.464844 MB of memory in use. ENERGY: 3612000 626.7394 1744.1697 1740.1353 102.6689 -212572.0884 18453.7662 0.0000 0.0000 34402.5334 -155502.0755 298.3566 -189904.6089 -155414.6657 298.7848 -43.4259 -10.1490 561365.1024 -2.2510 -2.2593 LDB: ============= START OF LOAD BALANCING ============== 9430.36 LDB: ============== END OF LOAD BALANCING =============== 9430.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9430.36 LDB: ============= START OF LOAD BALANCING ============== 9430.62 LDB: Largest compute 5841 load 0.023756 is 19.9% of average load 0.119090 LDB: Average compute 0.001347 is 1.1% of average load 0.119090 LDB: TIME 9430.63 LOAD: AVG 0.11909 MAX 0.159664 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.723 MB LDB: TIME 9430.63 LOAD: AVG 0.11909 MAX 0.159664 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.727 MB LDB: TIME 9430.63 LOAD: AVG 0.11909 MAX 0.159664 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.727 MB LDB: ============== END OF LOAD BALANCING =============== 9430.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9430.63 PRESSURE: 3613000 42.18 64.4409 -113.385 64.4412 -260.672 -24.0721 -113.384 -24.0717 -359.456 GPRESSURE: 3613000 45.911 42.1781 -223.986 125.7 -269.55 -87.2859 68.4031 -46.448 -269.278 PRESSAVG: 3613000 29.9845 7.60859 -4.52943 7.6086 13.2053 1.1599 -4.5294 1.15989 -55.4864 GPRESSAVG: 3613000 30.1984 8.26972 -4.95734 7.70196 12.9574 1.19615 -4.689 0.614986 -55.7325 TIMING: 3613000 CPU: 9428.91, 0.00259548/step Wall: 9428.91, 0.00259548/step, 4.60482 hours remaining, 213.058594 MB of memory in use. ENERGY: 3613000 602.2652 1704.4047 1756.3306 99.7872 -211893.6930 18131.6133 0.0000 0.0000 34191.3066 -155407.9854 296.5247 -189599.2920 -155320.3851 298.5288 -192.6493 -164.3055 563538.5824 -4.0989 -4.1922 PRESSURE: 3614000 -274.109 56.7939 44.9254 56.7957 -377.38 -67.08 44.9245 -67.0807 -409.887 GPRESSURE: 3614000 -247.61 75.0446 74.2152 35.438 -356.691 -48.4339 65.0747 -100.379 -361.82 PRESSAVG: 3614000 30.8873 3.49512 24.3779 3.49511 -5.42961 16.9485 24.3779 16.9485 -36.643 GPRESSAVG: 3614000 30.665 3.1175 24.6689 3.57275 -5.43974 17.0031 24.2712 16.6064 -36.6215 TIMING: 3614000 CPU: 9431.47, 0.00256243/step Wall: 9431.47, 0.00256243/step, 4.54546 hours remaining, 213.257812 MB of memory in use. ENERGY: 3614000 620.5221 1791.8215 1730.8358 100.1895 -212010.0085 17783.5990 0.0000 0.0000 34563.9384 -155419.1021 299.7564 -189983.0405 -155319.4492 298.3339 -353.7920 -322.0401 562304.8242 -3.7284 -3.7987 WRITING VELOCITIES TO RESTART FILE AT STEP 3615000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3615000 WRITING COORDINATES TO RESTART FILE AT STEP 3615000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3615000 135.872 -146.058 11.2351 -146.057 -0.0669287 -63.8385 11.2344 -63.8398 126.849 GPRESSURE: 3615000 177.055 -38.3653 -49.9372 -160.983 87.0031 -63.6922 78.3381 -51.1836 99.3839 PRESSAVG: 3615000 14.6745 -3.75888 -2.9698 -3.75889 -20.2533 18.5163 -2.96978 18.5163 -11.0915 GPRESSAVG: 3615000 14.4233 -3.61324 -2.72461 -3.86351 -19.9986 18.4627 -3.18718 18.6941 -11.0162 TIMING: 3615000 CPU: 9434.06, 0.002591/step Wall: 9434.06, 0.002591/step, 4.59543 hours remaining, 213.257812 MB of memory in use. ENERGY: 3615000 611.4334 1768.0997 1733.0238 102.0070 -212356.1943 18373.9285 0.0000 0.0000 34761.8890 -155005.8130 301.4731 -189767.7020 -154911.0708 299.9518 87.5513 121.1472 560665.5850 -5.5567 -5.5305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3615000 PRESSURE: 3616000 84.9059 -71.5439 -199.492 -71.5428 84.5454 -145.217 -199.492 -145.217 -59.817 GPRESSURE: 3616000 122.647 -86.2815 -160.961 -93.2001 122.983 -174.231 -182.652 -111.122 -28.146 PRESSAVG: 3616000 -24.6687 -27.1219 1.51116 -27.1219 7.01787 -13.7087 1.51115 -13.7087 23.7041 GPRESSAVG: 3616000 -24.4898 -27.4736 0.840156 -26.5711 6.76938 -13.7613 2.08443 -13.6167 23.7664 TIMING: 3616000 CPU: 9436.62, 0.00256161/step Wall: 9436.62, 0.00256161/step, 4.54258 hours remaining, 213.257812 MB of memory in use. ENERGY: 3616000 592.7719 1812.5777 1749.2848 103.0596 -212682.0094 18502.9924 0.0000 0.0000 34406.4972 -155514.8258 298.3910 -189921.3230 -155421.2094 300.0134 36.5447 72.4950 561345.4345 2.0178 2.0153 LDB: ============= START OF LOAD BALANCING ============== 9440.65 LDB: ============== END OF LOAD BALANCING =============== 9440.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9440.66 LDB: ============= START OF LOAD BALANCING ============== 9440.91 LDB: Largest compute 5796 load 0.022975 is 19.3% of average load 0.119147 LDB: Average compute 0.001345 is 1.1% of average load 0.119147 LDB: TIME 9440.92 LOAD: AVG 0.119147 MAX 0.161588 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 9440.92 LOAD: AVG 0.119147 MAX 0.161588 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 9440.92 LOAD: AVG 0.119147 MAX 0.161588 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9440.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9440.92 PRESSURE: 3617000 -247.706 -34.6491 -48.1685 -34.6487 -119.93 36.1608 -48.1679 36.1608 -419.662 GPRESSURE: 3617000 -248.117 -60.318 -54.175 -97.5609 -99.4442 20.753 -10.5794 45.8676 -352.274 PRESSAVG: 3617000 -44.211 32.1536 -5.6911 32.1536 56.1931 -3.59434 -5.69106 -3.59433 -11.5289 GPRESSAVG: 3617000 -44.3913 32.503 -5.80631 31.9381 56.1228 -3.63455 -5.59827 -3.92275 -11.5948 TIMING: 3617000 CPU: 9439.2, 0.0025729/step Wall: 9439.2, 0.0025729/step, 4.56189 hours remaining, 211.257812 MB of memory in use. ENERGY: 3617000 616.6018 1781.2834 1722.3985 100.1594 -211747.4557 17752.4375 0.0000 0.0000 34479.5431 -155295.0320 299.0245 -189774.5750 -155194.8418 299.3426 -262.4327 -233.2785 561167.4766 0.1511 0.0456 PRESSURE: 3618000 55.0346 -102.171 -120.893 -102.17 235.319 -31.5792 -120.893 -31.5797 -255.647 GPRESSURE: 3618000 179.87 -126.627 -22.4493 9.92821 177.057 98.6836 -162.44 -110.005 -239.359 PRESSAVG: 3618000 -7.58157 14.5596 -1.0416 14.5596 30.0096 -1.23739 -1.04158 -1.23737 -25.4391 GPRESSAVG: 3618000 -7.34196 14.7006 -0.846147 14.2569 29.8611 -1.37856 -0.867321 -0.756945 -25.4883 TIMING: 3618000 CPU: 9441.75, 0.00255884/step Wall: 9441.75, 0.00255884/step, 4.53626 hours remaining, 211.457031 MB of memory in use. ENERGY: 3618000 605.9459 1781.5170 1747.8574 97.5110 -212148.5811 18105.2470 0.0000 0.0000 34480.8538 -155329.6490 299.0358 -189810.5028 -155231.1277 299.5814 11.5688 39.1893 562266.7253 -1.0037 -0.9897 PRESSURE: 3619000 50.3919 -90.2982 -5.7057 -90.2978 138.127 88.6019 -5.70512 88.6015 156.655 GPRESSURE: 3619000 86.3197 -60.3021 83.0537 -51.7048 179.887 61.9282 -32.9372 126.54 159.232 PRESSAVG: 3619000 -25.386 -23.7744 -15.9418 -23.7745 -5.67895 -45.1994 -15.9418 -45.1994 45.0715 GPRESSAVG: 3619000 -25.1964 -24.2465 -15.9739 -23.4256 -5.46488 -45.0321 -15.8542 -45.3365 44.9366 TIMING: 3619000 CPU: 9444.31, 0.00255634/step Wall: 9444.31, 0.00255634/step, 4.53111 hours remaining, 211.457031 MB of memory in use. ENERGY: 3619000 557.0137 1777.8039 1711.3277 90.3136 -212796.6604 18561.2914 0.0000 0.0000 34592.7634 -155506.1466 300.0064 -190098.9100 -155410.6410 298.7803 115.0579 141.8128 561549.6937 4.6689 4.7584 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3620000 WRITING COORDINATES TO RESTART FILE AT STEP 3620000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3620000 -156.372 -41.1533 7.38966 -41.1536 -12.2113 55.5339 7.39029 55.5359 -127.739 GPRESSURE: 3620000 -72.2302 -64.0454 31.9485 -42.9559 37.7559 120.91 -47.6107 40.8928 -149.523 PRESSAVG: 3620000 -8.67221 -38.7413 15.2016 -38.7414 50.0039 6.81589 15.2016 6.81589 -47.5197 GPRESSAVG: 3620000 -8.58507 -38.438 15.1921 -38.6831 49.7127 6.74871 15.0677 7.04343 -47.2507 TIMING: 3620000 CPU: 9446.89, 0.00257533/step Wall: 9446.89, 0.00257533/step, 4.56405 hours remaining, 211.582031 MB of memory 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 636.4420 1811.1289 1727.4834 88.5407 -212112.8755 18006.2752 0.0000 0.0000 34568.1805 -155274.8248 299.7932 -189843.0054 -155180.1337 298.9142 -98.7742 -61.3326 561623.1380 -2.0626 -2.0410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3620000 WRITING VELOCITIES TO RESTART FILE AT STEP 3620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9450.93 LDB: ============== END OF LOAD BALANCING =============== 9450.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9450.93 LDB: ============= START OF LOAD BALANCING ============== 9451.19 LDB: Largest compute 5796 load 0.024287 is 20.4% of average load 0.119095 LDB: Average compute 0.001348 is 1.1% of average load 0.119095 LDB: TIME 9451.19 LOAD: AVG 0.119095 MAX 0.159785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.289 MB LDB: TIME 9451.19 LOAD: AVG 0.119095 MAX 0.159785 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: TIME 9451.19 LOAD: AVG 0.119095 MAX 0.159785 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: ============== END OF LOAD BALANCING =============== 9451.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9451.2 PRESSURE: 3621000 3.78949 25.8403 11.2327 25.8394 -76.3996 148.374 11.2336 148.373 -323.857 GPRESSURE: 3621000 2.17538 1.45049 29.4544 18.7635 -43.7592 96.0538 -15.3545 76.0125 -256.271 PRESSAVG: 3621000 18.1547 -9.03089 -1.20211 -9.03089 28.3925 -9.4781 -1.20208 -9.47809 -42.464 GPRESSAVG: 3621000 18.0223 -9.1485 -0.989485 -9.28488 28.287 -9.41144 -1.58724 -9.37417 -42.3423 TIMING: 3621000 CPU: 9449.48, 0.00258986/step Wall: 9449.48, 0.00258986/step, 4.58908 hours remaining, 211.894531 MB of memory in use. ENERGY: 3621000 633.1906 1776.0750 1764.6322 96.7522 -212055.0205 18104.8785 0.0000 0.0000 34754.4831 -154925.0089 301.4089 -189679.4920 -154828.0166 300.2976 -132.1558 -99.2849 563766.1852 1.3611 1.3223 PRESSURE: 3622000 83.2436 194.634 -64.7861 194.634 23.6993 -74.4396 -64.7868 -74.4395 302.101 GPRESSURE: 3622000 141.408 193.3 -55.847 188.651 58.5212 -138.401 -143.57 -91.9439 308.394 PRESSAVG: 3622000 -37.8747 1.80235 23.143 1.80236 -27.2559 -8.37567 23.143 -8.37562 59.5173 GPRESSAVG: 3622000 -37.7506 1.74413 22.6995 1.73384 -27.3422 -8.05716 23.6071 -8.69299 59.3552 TIMING: 3622000 CPU: 9452.04, 0.00256911/step Wall: 9452.04, 0.00256911/step, 4.55161 hours remaining, 211.894531 MB of memory in use. ENERGY: 3622000 603.4719 1837.2716 1741.6640 101.1818 -212603.4237 18466.5358 0.0000 0.0000 34644.4754 -155208.8231 300.4549 -189853.2985 -155116.6927 300.3744 136.3481 169.4408 561318.0301 -1.8711 -1.9125 PRESSURE: 3623000 -264.499 13.4529 106.988 13.4523 164.523 -56.8477 106.988 -56.8484 218.27 GPRESSURE: 3623000 -182.147 -3.77951 131.345 53.3982 163.665 -14.2927 58.5681 -93.3707 238.54 PRESSAVG: 3623000 -17.583 -14.4702 1.67664 -14.4702 8.3889 -11.2079 1.67666 -11.2079 0.920053 GPRESSAVG: 3623000 -17.547 -14.5237 2.1175 -14.8902 8.40184 -11.2111 1.45294 -10.9662 1.07189 TIMING: 3623000 CPU: 9454.61, 0.00256048/step Wall: 9454.61, 0.00256048/step, 4.5356 hours remaining, 211.894531 MB of memory in use. ENERGY: 3623000 593.7867 1803.4992 1772.1518 94.2788 -212211.7467 18238.4681 0.0000 0.0000 34575.5218 -155134.0404 299.8569 -189709.5622 -155031.4418 299.9534 39.4317 73.3529 560388.3885 -2.7580 -2.6911 PRESSURE: 3624000 -49.6201 -238.427 107.721 -238.427 -49.7477 256.068 107.722 256.068 -111.541 GPRESSURE: 3624000 -74.6948 -262.041 173.67 -242.687 46.3061 207.832 198.613 291.711 -78.6193 PRESSAVG: 3624000 -12.7197 -14.1058 11.9987 -14.1057 -0.639275 19.305 11.9988 19.305 6.6863 GPRESSAVG: 3624000 -13.0486 -14.1194 11.7241 -13.5876 -0.472604 18.6731 11.9637 19.6583 6.49811 TIMING: 3624000 CPU: 9457.18, 0.00257103/step Wall: 9457.18, 0.00257103/step, 4.55358 hours remaining, 211.894531 MB of memory in use. ENERGY: 3624000 617.8685 1763.4401 1733.6784 108.6865 -212095.5487 18143.0270 0.0000 0.0000 34514.0775 -155214.7707 299.3240 -189728.8482 -155123.9716 300.5045 -70.3028 -35.6693 562254.3242 -2.2242 -2.3410 LDB: ============= START OF LOAD BALANCING ============== 9461.21 LDB: ============== END OF LOAD BALANCING =============== 9461.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9461.21 LDB: ============= START OF LOAD BALANCING ============== 9461.47 LDB: Largest compute 5796 load 0.023955 is 20.1% of average load 0.119187 LDB: Average compute 0.001349 is 1.1% of average load 0.119187 LDB: TIME 9461.47 LOAD: AVG 0.119187 MAX 0.159023 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.004 MB LDB: TIME 9461.47 LOAD: AVG 0.119187 MAX 0.159023 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: TIME 9461.47 LOAD: AVG 0.119187 MAX 0.159023 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: ============== END OF LOAD BALANCING =============== 9461.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9461.48 PRESSURE: 3625000 -43.8313 43.7007 105.255 43.7003 267.653 28.7592 105.255 28.7591 134.899 GPRESSURE: 3625000 9.67007 31.3577 94.3938 108.037 312.16 45.02 105.46 61.6484 136.331 PRESSAVG: 3625000 7.04997 -6.86833 1.68857 -6.86833 7.92845 25.4916 1.68855 25.4915 -42.7382 GPRESSAVG: 3625000 6.8103 -6.67504 2.01619 -7.04892 8.0558 25.5969 1.21376 25.7091 -42.6075 TIMING: 3625000 CPU: 9459.76, 0.00257936/step Wall: 9459.76, 0.00257936/step, 4.56762 hours remaining, 210.542969 MB of memory in use. ENERGY: 3625000 638.6904 1776.3071 1748.6554 107.5677 -213140.2504 18770.3940 0.0000 0.0000 34593.6592 -155504.9766 300.0142 -190098.6359 -155415.4250 299.4103 119.5734 152.7205 563135.1249 -9.2532 -9.2471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3625000 WRITING COORDINATES TO DCD FILE MD.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 -168.845 58.6407 217.664 58.6396 44.638 -3.21486 217.663 -3.21473 186.693 GPRESSURE: 3626000 -116.288 97.0732 130.697 59.2239 92.008 -104.823 259.172 7.01173 192.981 PRESSAVG: 3626000 28.4811 20.3328 12.2117 20.3328 12.0848 -9.46843 12.2117 -9.46845 -27.3644 GPRESSAVG: 3626000 28.5735 20.1849 11.6522 20.7373 12.0262 -9.00659 12.7775 -9.79695 -27.418 TIMING: 3626000 CPU: 9464.63, 0.00487809/step Wall: 9464.63, 0.00487809/step, 8.63692 hours remaining, 210.746094 MB of memory in use. ENERGY: 3626000 629.3366 1753.2153 1762.9559 97.1841 -212574.1545 18418.4871 0.0000 0.0000 34573.8354 -155339.1401 299.8422 -189912.9755 -155248.6843 298.2101 20.8287 56.2336 561435.4269 4.4005 4.3939 PRESSURE: 3627000 -60.798 -84.4195 80.6725 -84.4185 -27.7958 -53.1938 80.6715 -53.1935 -169.996 GPRESSURE: 3627000 -68.0951 -125.871 106.966 -43.5518 13.5403 -108.319 102.852 -53.5487 -103.772 PRESSAVG: 3627000 -23.8269 -18.5993 48.8343 -18.5994 35.6235 -26.6527 48.8343 -26.6528 13.9047 GPRESSAVG: 3627000 -24.1262 -18.2888 49.6854 -18.6505 35.7146 -26.9508 48.3841 -26.5716 13.828 TIMING: 3627000 CPU: 9467.21, 0.00257248/step Wall: 9467.21, 0.00257248/step, 4.554 hours remaining, 210.746094 MB of memory in use. ENERGY: 3627000 612.4355 1746.7407 1706.3789 99.5503 -212007.7398 17986.1926 0.0000 0.0000 34366.9232 -155489.5186 298.0478 -189856.4418 -155396.2443 299.2460 -86.1966 -52.7755 562156.4352 8.5671 8.4721 PRESSURE: 3628000 -114.042 -31.7643 -19.1843 -31.7643 -109.855 49.9782 -19.183 49.9767 -221.238 GPRESSURE: 3628000 -112.282 14.9174 106.288 -15.384 -56.6814 -19.4104 -108.67 61.7817 -162.767 PRESSAVG: 3628000 29.9492 -30.7954 17.7527 -30.7954 -0.405815 12.8595 17.7526 12.8595 -28.5199 GPRESSAVG: 3628000 29.8716 -30.9345 17.71 -30.6546 -0.212862 13.0619 17.6473 12.6122 -28.6429 TIMING: 3628000 CPU: 9469.77, 0.00256355/step Wall: 9469.77, 0.00256355/step, 4.53748 hours remaining, 210.746094 MB of memory in use. ENERGY: 3628000 601.5158 1796.7531 1728.6392 119.6053 -211840.8775 17946.3747 0.0000 0.0000 34413.0790 -155234.9105 298.4481 -189647.9895 -155149.7890 298.8639 -148.3782 -110.5767 562322.6941 0.3412 0.3386 LDB: ============= START OF LOAD BALANCING ============== 9473.81 LDB: ============== END OF LOAD BALANCING =============== 9473.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9473.81 LDB: ============= START OF LOAD BALANCING ============== 9474.07 LDB: Largest compute 5796 load 0.024478 is 20.5% of average load 0.119179 LDB: Average compute 0.001347 is 1.1% of average load 0.119179 LDB: TIME 9474.07 LOAD: AVG 0.119179 MAX 0.160632 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.566 MB LDB: TIME 9474.07 LOAD: AVG 0.119179 MAX 0.160632 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: TIME 9474.07 LOAD: AVG 0.119179 MAX 0.160632 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: ============== END OF LOAD BALANCING =============== 9474.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9474.08 PRESSURE: 3629000 -35.901 5.3273 114.811 5.32576 84.2345 230.211 114.811 230.211 171.736 GPRESSURE: 3629000 -27.4863 81.0785 204.156 -13.1619 166.695 193.52 64.5359 309.333 182.219 PRESSAVG: 3629000 -47.6311 17.5377 16.8481 17.5377 6.85071 -6.24845 16.8481 -6.24843 43.4398 GPRESSAVG: 3629000 -47.5244 17.9066 16.5728 17.03 6.89884 -6.54629 17.357 -6.21443 43.3215 TIMING: 3629000 CPU: 9472.36, 0.00258793/step Wall: 9472.36, 0.00258793/step, 4.57992 hours remaining, 210.542969 MB of memory in use. ENERGY: 3629000 601.7364 1769.5282 1732.8015 94.0490 -212059.4241 18359.9563 0.0000 0.0000 34548.9573 -154952.3955 299.6265 -189501.3528 -154860.0234 299.4676 73.3564 107.1424 561912.2437 0.8865 0.8986 PRESSURE: 3630000 118.31 96.3176 28.0387 96.3161 212.252 65.6666 28.0384 65.6661 92.4615 GPRESSURE: 3630000 151.81 67.7333 49.3134 212.354 244.9 89.9338 -32.3701 117.222 116.174 PRESSAVG: 3630000 4.25553 3.56571 14.1784 3.56579 22.0718 -4.5117 14.1784 -4.5116 -27.1593 GPRESSAVG: 3630000 4.35688 3.31482 13.89 4.10616 21.958 -4.67022 13.9211 -4.23082 -27.0521 TIMING: 3630000 CPU: 9474.93, 0.00257268/step Wall: 9474.93, 0.00257268/step, 4.55222 hours remaining, 210.542969 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: 3630000 604.1811 1770.3033 1735.4515 91.2463 -212164.5993 18315.3273 0.0000 0.0000 34885.8383 -154762.2516 302.5481 -189648.0898 -154668.7085 300.1956 141.0080 170.9614 562901.8993 -0.2773 -0.2457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3630000 WRITING COORDINATES TO DCD FILE MD.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 192.645 -134.456 -16.3775 -134.456 9.76185 102.295 -16.3783 102.295 -74.7985 GPRESSURE: 3631000 211.823 -117.92 -32.3798 -176.499 13.9786 28.4453 -77.1941 149.235 7.9214 PRESSAVG: 3631000 33.5747 1.5538 -18.6319 1.55378 -24.0409 28.2829 -18.6319 28.2828 -11.7981 GPRESSAVG: 3631000 33.5399 1.37727 -18.0782 1.55776 -23.9867 28.4237 -18.6931 28.4972 -11.7793 TIMING: 3631000 CPU: 9477.53, 0.0026032/step Wall: 9477.53, 0.0026032/step, 4.6055 hours remaining, 210.542969 MB of memory in use. ENERGY: 3631000 608.7600 1783.8452 1751.5655 99.0653 -212148.6719 18284.7028 0.0000 0.0000 34613.5625 -155007.1707 300.1868 -189620.7332 -154913.4525 300.2509 42.5362 77.9078 563299.7326 -0.7548 -0.7420 PRESSURE: 3632000 -260.127 -26.9003 -4.9726 -26.8997 89.2364 -58.1747 -4.97139 -58.176 62.5909 GPRESSURE: 3632000 -272.772 -72.1291 -17.3901 -37.5141 103.054 -169.301 -35.0978 -43.4457 171.694 PRESSAVG: 3632000 9.41859 -8.71751 46.4044 -8.71752 2.51674 -8.56823 46.4044 -8.56823 -12.9362 GPRESSAVG: 3632000 9.51199 -8.96439 45.9673 -8.87861 2.52521 -8.06141 46.4381 -8.94551 -13.2302 TIMING: 3632000 CPU: 9480.08, 0.0025459/step Wall: 9480.08, 0.0025459/step, 4.50342 hours remaining, 210.542969 MB of memory in use. ENERGY: 3632000 611.3335 1760.7695 1735.5577 99.3684 -211915.9782 18123.9592 0.0000 0.0000 34444.5449 -155140.4450 298.7210 -189584.9899 -155045.2295 300.2253 -36.0998 0.6582 561033.0353 -0.3336 -0.3977 LDB: ============= START OF LOAD BALANCING ============== 9484.11 LDB: ============== END OF LOAD BALANCING =============== 9484.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9484.12 LDB: ============= START OF LOAD BALANCING ============== 9484.37 LDB: Largest compute 5841 load 0.023813 is 20.0% of average load 0.119096 LDB: Average compute 0.001343 is 1.1% of average load 0.119096 LDB: TIME 9484.38 LOAD: AVG 0.119096 MAX 0.162825 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 9484.38 LOAD: AVG 0.119096 MAX 0.162825 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 9484.38 LOAD: AVG 0.119096 MAX 0.162825 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9484.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9484.38 PRESSURE: 3633000 -203.109 -1.03555 -52.4759 -1.0353 -74.9609 -174.47 -52.4753 -174.47 -270.605 GPRESSURE: 3633000 -163.882 -22.6482 -99.8049 63.107 -51.1404 -170.347 31.1745 -184.716 -231.414 PRESSAVG: 3633000 -17.6926 -44.2501 2.74506 -44.2501 -16.3471 -19.4025 2.74508 -19.4026 52.2562 GPRESSAVG: 3633000 -17.9734 -43.9187 2.81798 -43.9858 -16.4079 -19.5147 2.80865 -19.2624 52.487 TIMING: 3633000 CPU: 9482.66, 0.00258379/step Wall: 9482.66, 0.00258379/step, 4.56971 hours remaining, 210.746094 MB of memory in use. ENERGY: 3633000 613.6602 1790.2107 1714.8978 101.4249 -212121.5417 17968.0739 0.0000 0.0000 34790.5306 -155142.7436 301.7215 -189933.2742 -155047.6029 299.4875 -182.8914 -148.8119 562913.6140 6.0722 6.0353 PRESSURE: 3634000 -180.923 -16.737 107.83 -16.7374 29.3997 -27.9973 107.829 -27.9983 -182.708 GPRESSURE: 3634000 -98.8588 33.8559 55.5018 -108.156 12.1289 51.2919 138.706 -88.0215 -143.714 PRESSAVG: 3634000 8.54884 -8.1972 -21.5542 -8.19723 16.274 -13.785 -21.5542 -13.7851 -24.6452 GPRESSAVG: 3634000 8.54052 -8.13522 -21.4323 -8.67725 16.2146 -13.6571 -21.5852 -13.8935 -24.6697 TIMING: 3634000 CPU: 9485.23, 0.00256411/step Wall: 9485.23, 0.00256411/step, 4.5342 hours remaining, 210.746094 MB of memory in use. ENERGY: 3634000 600.7180 1812.5948 1719.9983 104.5045 -211999.7626 18058.1629 0.0000 0.0000 34580.5203 -155123.2637 299.9002 -189703.7841 -155029.8754 299.9846 -111.4103 -76.8147 562301.3539 0.0592 0.0285 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3635000 WRITING COORDINATES TO RESTART FILE AT STEP 3635000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3635000 -93.9629 -28.1332 -26.3503 -28.1335 -9.62289 -322.214 -26.3505 -322.213 -189.785 GPRESSURE: 3635000 -15.1754 -69.0102 -23.6179 43.541 34.6463 -297.806 -11.9748 -291.117 -208.991 PRESSAVG: 3635000 0.871443 -11.3989 6.5052 -11.3989 3.13912 15.2127 6.50516 15.2127 9.6482 GPRESSAVG: 3635000 1.22815 -11.6789 6.26041 -11.4873 2.91739 15.2595 6.42026 15.2555 9.53445 TIMING: 3635000 CPU: 9487.83, 0.00259809/step Wall: 9487.83, 0.00259809/step, 4.59356 hours remaining, 210.871094 MB of memory in use. ENERGY: 3635000 622.7021 1798.5749 1739.7216 107.8999 -212195.2960 18227.3582 0.0000 0.0000 34194.8073 -155504.2320 296.5551 -189699.0393 -155410.5587 299.3121 -97.7904 -63.1732 562783.7350 4.5529 4.5600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3635000 WRITING VELOCITIES TO RESTART FILE AT STEP 3635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3636000 268.379 87.7461 167.808 87.7453 99.1084 -34.2926 167.809 -34.292 -188.45 GPRESSURE: 3636000 259.645 143.412 125.089 37.398 136.433 12.0322 176.594 -97.5428 -122.492 PRESSAVG: 3636000 -7.77409 -12.0966 -3.16149 -12.0966 8.60936 -5.67021 -3.16146 -5.6702 -11.6044 GPRESSAVG: 3636000 -8.0831 -12.474 -3.29346 -11.519 8.61414 -6.11322 -3.00957 -5.60619 -11.5381 TIMING: 3636000 CPU: 9490.4, 0.00257394/step Wall: 9490.4, 0.00257394/step, 4.55016 hours remaining, 210.871094 MB of memory in use. ENERGY: 3636000 603.8337 1764.2573 1726.5242 104.0265 -212963.9389 18525.2871 0.0000 0.0000 34597.5940 -155642.4161 300.0483 -190240.0101 -155544.7536 298.8353 59.6791 91.1952 560727.6681 -3.5897 -3.6690 LDB: ============= START OF LOAD BALANCING ============== 9494.43 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9494.43 LDB: =============== DONE WITH MIGRATION ================ 9494.43 LDB: ============= START OF LOAD BALANCING ============== 9494.69 LDB: Largest compute 5796 load 0.022975 is 19.3% of average load 0.119219 LDB: Average compute 0.001345 is 1.1% of average load 0.119219 LDB: TIME 9494.69 LOAD: AVG 0.119219 MAX 0.161443 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.059 MB LDB: TIME 9494.69 LOAD: AVG 0.119219 MAX 0.161443 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.129 MB LDB: TIME 9494.69 LOAD: AVG 0.119219 MAX 0.161443 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9494.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9494.7 PRESSURE: 3637000 145.192 -23.4874 48.8773 -23.488 -96.6487 96.6441 48.8778 96.6439 173.424 GPRESSURE: 3637000 141.976 -20.3929 76.9245 -14.2453 -3.99291 98.687 102.534 38.7926 200.703 PRESSAVG: 3637000 23.3112 -6.75235 -3.25532 -6.7523 6.59094 -3.88829 -3.25533 -3.88833 -32.6315 GPRESSAVG: 3637000 23.315 -6.18422 -3.32365 -7.66939 6.66277 -3.40988 -3.24783 -4.08667 -32.5101 TIMING: 3637000 CPU: 9492.97, 0.00257031/step Wall: 9492.97, 0.00257031/step, 4.54302 hours remaining, 210.035156 MB of memory in use. ENERGY: 3637000 603.0313 1763.1036 1711.7187 106.1746 -212935.6860 18659.5031 0.0000 0.0000 34604.0701 -155488.0847 300.1044 -190092.1548 -155388.7169 298.1679 73.9889 112.8951 561515.6508 -0.9098 -0.8441 PRESSURE: 3638000 -71.8019 32.1575 -181.557 32.1574 157.336 68.8943 -181.556 68.8942 38.3902 GPRESSURE: 3638000 -21.1135 -36.4248 -217.618 -100.587 174.97 92.5163 -97.0386 59.8069 60.8983 PRESSAVG: 3638000 -21.0383 -1.67764 -3.43957 -1.67759 18.1912 7.28691 -3.4396 7.28684 4.88606 GPRESSAVG: 3638000 -20.9723 -1.32845 -3.54363 -1.70718 18.3636 7.07861 -3.69568 7.59239 4.74725 TIMING: 3638000 CPU: 9495.55, 0.00257544/step Wall: 9495.55, 0.00257544/step, 4.55138 hours remaining, 210.035156 MB of memory in use. ENERGY: 3638000 605.9099 1797.2537 1740.1727 96.1794 -212620.7855 18406.6415 0.0000 0.0000 34503.3510 -155471.2773 299.2310 -189974.6283 -155376.5456 298.9992 41.3082 71.5849 561002.2316 0.6797 0.7129 PRESSURE: 3639000 -76.9046 -7.06303 52.2894 -7.06311 106.99 146.543 52.2894 146.543 1.19614 GPRESSURE: 3639000 -48.7915 -30.7019 84.1757 61.7383 123.245 175.12 66.9242 231.976 54.0113 PRESSAVG: 3639000 -11.3876 18.7089 -3.58635 18.7089 -0.252408 7.72739 -3.58635 7.72743 16.1201 GPRESSAVG: 3639000 -11.0157 18.1915 -3.05994 18.6273 -0.651761 7.83235 -4.37894 7.86882 16.3831 TIMING: 3639000 CPU: 9498.11, 0.0025659/step Wall: 9498.11, 0.0025659/step, 4.53381 hours remaining, 210.035156 MB of memory in use. ENERGY: 3639000 627.2493 1804.1125 1716.8602 87.0289 -212319.7180 18360.0726 0.0000 0.0000 34617.5908 -155106.8037 300.2217 -189724.3945 -155020.4208 299.2273 10.4272 42.8217 561825.5288 1.4934 1.5719 PRESSURE: 3640000 184.89 65.1359 143.612 65.134 -79.2594 69.2818 143.611 69.2822 -120.902 GPRESSURE: 3640000 205.704 119.075 215.597 98.6424 -25.6362 103.613 62.3325 64.6046 -89.3185 PRESSAVG: 3640000 30.0844 2.61739 -15.8347 2.61738 -28.8196 -4.74095 -15.8347 -4.74094 21.0865 GPRESSAVG: 3640000 30.0948 2.58199 -15.7111 3.01711 -28.9714 -4.5198 -15.3319 -5.05758 21.3908 TIMING: 3640000 CPU: 9500.69, 0.0025749/step Wall: 9500.69, 0.0025749/step, 4.54899 hours remaining, 210.035156 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: 3640000 619.4390 1789.7401 1760.8951 112.9858 -212077.5504 18078.0343 0.0000 0.0000 34703.4409 -155013.0152 300.9662 -189716.4560 -154917.5095 300.3410 -5.0906 30.2498 561994.5263 7.4504 7.5047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3640000 WRITING COORDINATES TO DCD FILE MD.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 ============== 9504.82 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9504.82 LDB: =============== DONE WITH MIGRATION ================ 9504.82 LDB: ============= START OF LOAD BALANCING ============== 9505.08 LDB: Largest compute 5841 load 0.023801 is 20.0% of average load 0.119068 LDB: Average compute 0.001342 is 1.1% of average load 0.119068 LDB: TIME 9505.08 LOAD: AVG 0.119068 MAX 0.161072 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.32 MB LDB: TIME 9505.08 LOAD: AVG 0.119068 MAX 0.161072 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: TIME 9505.08 LOAD: AVG 0.119068 MAX 0.161072 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: ============== END OF LOAD BALANCING =============== 9505.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9505.09 PRESSURE: 3641000 41.8196 -148.139 -69.7471 -148.139 -8.77353 -27.4365 -69.7477 -27.4357 -133.775 GPRESSURE: 3641000 71.3826 -202.788 -59.5457 -42.7264 45.3112 -119.785 -8.54632 24.9889 -123.518 PRESSAVG: 3641000 -2.60986 -11.5989 6.09206 -11.5989 1.52176 4.41027 6.09207 4.41033 -3.6292 GPRESSAVG: 3641000 -2.34798 -11.6145 6.25811 -11.6562 1.47136 4.07998 5.65285 4.71668 -3.57002 TIMING: 3641000 CPU: 9503.37, 0.00267974/step Wall: 9503.37, 0.00267974/step, 4.73346 hours remaining, 212.027344 MB of memory in use. ENERGY: 3641000 597.8827 1796.6644 1738.5591 103.5514 -212385.9159 18172.5871 0.0000 0.0000 34641.6700 -155335.0012 300.4305 -189976.6711 -155244.5856 300.1483 -33.5764 -2.2746 559767.3772 -1.5724 -1.4822 PRESSURE: 3642000 -94.4021 -96.4682 -127.521 -96.4678 117.406 6.10572 -127.521 6.10489 221.636 GPRESSURE: 3642000 -3.12153 -93.4948 -107.333 -127.117 113.463 -97.3725 -114.438 3.85201 237.634 PRESSAVG: 3642000 -21.5876 -18.5616 -15.5294 -18.5616 7.90592 -21.9795 -15.5294 -21.9795 20.8811 GPRESSAVG: 3642000 -21.4363 -18.0509 -15.8449 -18.959 8.32069 -22.0954 -14.9817 -22.1618 20.6289 TIMING: 3642000 CPU: 9505.94, 0.00257007/step Wall: 9505.94, 0.00257007/step, 4.53903 hours remaining, 212.027344 MB of memory in use. ENERGY: 3642000 620.5707 1787.7890 1773.5517 106.9081 -212156.6781 18204.2994 0.0000 0.0000 34420.0354 -155243.5238 298.5084 -189663.5592 -155157.7773 299.2307 81.5465 115.9917 558834.5157 2.3998 2.5044 PRESSURE: 3643000 179.515 -203.731 127.074 -203.732 191.253 -23.4999 127.075 -23.5007 268.272 GPRESSURE: 3643000 146.301 -184.331 123.345 -196.534 232.226 31.756 209.825 1.95566 352.709 PRESSAVG: 3643000 7.31131 -36.9164 10.5856 -36.9164 -3.11586 -22.027 10.5856 -22.027 -14.3638 GPRESSAVG: 3643000 7.30899 -36.9556 10.1259 -36.7229 -3.0862 -21.9209 10.7393 -21.8131 -14.0024 TIMING: 3643000 CPU: 9508.5, 0.00255957/step Wall: 9508.5, 0.00255957/step, 4.51977 hours remaining, 212.027344 MB of memory in use. ENERGY: 3643000 637.7297 1799.9583 1740.8253 96.4993 -212652.8330 18442.7563 0.0000 0.0000 34711.2853 -155223.7788 301.0343 -189935.0641 -155127.6340 299.6073 213.0132 243.7453 559574.4017 -3.3895 -3.2599 PRESSURE: 3644000 -212.261 18.7015 -51.7214 18.7021 -105.693 -79.8934 -51.7212 -79.8909 -491.131 GPRESSURE: 3644000 -186.015 103.378 -64.1848 -3.19939 -100.097 -117.804 -49.8586 -68.2717 -430.676 PRESSAVG: 3644000 -17.2905 -7.53246 -19.0643 -7.53247 25.1856 -9.05586 -19.0643 -9.0559 -8.82255 GPRESSAVG: 3644000 -17.4187 -7.56198 -18.8183 -7.24611 25.0128 -8.97503 -19.6925 -9.46259 -8.27243 TIMING: 3644000 CPU: 9511.06, 0.00256742/step Wall: 9511.06, 0.00256742/step, 4.53292 hours remaining, 212.027344 MB of memory in use. ENERGY: 3644000 634.0006 1795.7560 1749.3720 100.1956 -212065.5147 17903.5454 0.0000 0.0000 34293.4665 -155589.1787 297.4107 -189882.6452 -155492.3820 299.3155 -269.6950 -238.9296 562162.7883 -0.3091 -0.2261 LDB: ============= START OF LOAD BALANCING ============== 9515.1 LDB: ============== END OF LOAD BALANCING =============== 9515.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9515.1 LDB: ============= START OF LOAD BALANCING ============== 9515.36 LDB: Largest compute 5841 load 0.024213 is 20.3% of average load 0.119215 LDB: Average compute 0.001345 is 1.1% of average load 0.119215 LDB: TIME 9515.36 LOAD: AVG 0.119215 MAX 0.160871 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 9515.36 LOAD: AVG 0.119215 MAX 0.160871 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: TIME 9515.36 LOAD: AVG 0.119215 MAX 0.160871 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9515.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9515.37 PRESSURE: 3645000 -46.4818 -38.6619 -31.8986 -38.6607 28.4756 59.7986 -31.8972 59.7989 -12.0191 GPRESSURE: 3645000 -36.077 -89.8504 27.2903 -40.041 53.6831 60.182 -81.8058 7.70533 40.4242 PRESSAVG: 3645000 -9.08324 1.11285 -25.4672 1.11286 -2.3583 26.4687 -25.4672 26.4687 12.8048 GPRESSAVG: 3645000 -8.91639 0.831853 -25.0797 1.04514 -2.08462 26.5795 -24.7886 26.3391 12.3121 TIMING: 3645000 CPU: 9513.65, 0.0025837/step Wall: 9513.65, 0.0025837/step, 4.56094 hours remaining, 212.351562 MB of memory in use. ENERGY: 3645000 622.0380 1827.1718 1724.6454 92.9999 -212429.8924 18257.4895 0.0000 0.0000 34267.4925 -155638.0552 297.1855 -189905.5477 -155543.0825 298.7101 -10.0084 19.3434 560963.2283 0.4544 0.4370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3645000 WRITING COORDINATES TO DCD FILE MD.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 118.159 44.7602 9.07929 44.7596 166.45 -169.515 9.0788 -169.515 -144.519 GPRESSURE: 3646000 139.469 -1.28971 -57.6535 64.8707 253.223 -197.653 -11.2475 -246.398 -157.286 PRESSAVG: 3646000 -2.54851 -1.67489 10.1281 -1.67493 4.61692 26.2828 10.1281 26.2828 -13.7562 GPRESSAVG: 3646000 -2.81307 -1.90711 9.60053 -1.58071 4.71934 26.717 10.0876 26.101 -13.5351 TIMING: 3646000 CPU: 9516.25, 0.00260266/step Wall: 9516.25, 0.00260266/step, 4.59369 hours remaining, 212.351562 MB of memory in use. ENERGY: 3646000 599.8163 1837.2427 1759.7492 106.8996 -212828.3724 18423.0888 0.0000 0.0000 34365.8246 -155735.7512 298.0383 -190101.5758 -155643.4328 297.6638 46.6965 78.4686 561488.0885 -3.8959 -3.8763 PRESSURE: 3647000 248.855 31.4125 19.0295 31.4121 -28.4916 -81.0358 19.0289 -81.036 169.592 GPRESSURE: 3647000 240.226 -29.9391 103.457 -2.15926 -6.44907 -99.2292 40.3041 -22.9335 240.942 PRESSAVG: 3647000 -33.3901 3.45008 25.991 3.4501 -5.40085 12.1693 25.991 12.1693 29.1609 GPRESSAVG: 3647000 -33.0245 3.77216 26.3628 3.0431 -5.69544 12.0513 25.3176 12.3709 28.9988 TIMING: 3647000 CPU: 9518.81, 0.00255741/step Wall: 9518.81, 0.00255741/step, 4.51313 hours remaining, 212.351562 MB of memory in use. ENERGY: 3647000 637.5941 1776.7323 1725.0643 99.5073 -212645.6706 18418.3973 0.0000 0.0000 34681.8382 -155306.5371 300.7789 -189988.3753 -155222.8484 298.8685 129.9853 158.2396 560302.0847 -3.2100 -3.2404 PRESSURE: 3648000 -330.824 -12.0856 -110.398 -12.086 -330.28 28.3061 -110.399 28.305 -122.266 GPRESSURE: 3648000 -286.283 -28.9624 -145.276 -1.69705 -289.462 89.5363 -26.0099 74.4779 -92.4525 PRESSAVG: 3648000 -22.1561 14.4676 35.1103 14.4676 21.9225 42.413 35.1103 42.4129 1.03277 GPRESSAVG: 3648000 -22.2125 14.7244 34.862 14.3613 22.1374 42.4699 35.6001 42.366 0.909661 TIMING: 3648000 CPU: 9521.37, 0.00256062/step Wall: 9521.37, 0.00256062/step, 4.51807 hours remaining, 212.351562 MB of memory in use. ENERGY: 3648000 618.0452 1776.6707 1727.7979 96.9393 -211798.3244 17821.9271 0.0000 0.0000 34433.2846 -155323.6596 298.6233 -189756.9442 -155229.8752 299.7502 -261.1236 -222.7323 560804.4276 0.2664 0.2782 LDB: ============= START OF LOAD BALANCING ============== 9525.4 LDB: ============== END OF LOAD BALANCING =============== 9525.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9525.41 LDB: ============= START OF LOAD BALANCING ============== 9525.66 LDB: Largest compute 5841 load 0.022677 is 19.0% of average load 0.119060 LDB: Average compute 0.001345 is 1.1% of average load 0.119060 LDB: TIME 9525.67 LOAD: AVG 0.11906 MAX 0.160681 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 9525.67 LOAD: AVG 0.11906 MAX 0.160681 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: TIME 9525.67 LOAD: AVG 0.11906 MAX 0.160681 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: ============== END OF LOAD BALANCING =============== 9525.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9525.67 PRESSURE: 3649000 -13.1889 2.72072 65.7031 2.72142 209.33 131.05 65.702 131.049 -49.74 GPRESSURE: 3649000 35.9043 42.5844 119.695 -42.1664 183.109 90.1934 12.4291 133.765 33.2293 PRESSAVG: 3649000 -4.28383 4.37245 6.02751 4.37245 34.2426 6.24787 6.0275 6.24792 -10.6566 GPRESSAVG: 3649000 -4.42029 4.75823 5.84575 4.53536 34.213 6.18036 5.94563 6.13232 -10.5487 TIMING: 3649000 CPU: 9523.95, 0.00258209/step Wall: 9523.95, 0.00258209/step, 4.55523 hours remaining, 211.257812 MB of memory in use. ENERGY: 3649000 591.6778 1792.1879 1719.2917 110.3082 -212652.5227 18429.5700 0.0000 0.0000 34652.3880 -155357.0991 300.5235 -190009.4871 -155262.8936 300.1045 48.8003 84.0809 560553.5532 6.4340 6.4147 WRITING COORDINATES TO DCD FILE MD.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: 3650000 -237.816 -2.00504 89.9408 -2.00432 -310.347 133.494 89.9416 133.493 14.68 GPRESSURE: 3650000 -208.624 61.6773 104.255 -62.6121 -222.652 71.9219 159.528 168.952 -14.1086 PRESSAVG: 3650000 -10.7886 18.7513 -1.27066 18.7514 -4.97794 17.2499 -1.27067 17.2499 7.60431 GPRESSAVG: 3650000 -10.3689 17.9451 -1.25339 19.1458 -5.34822 17.0172 -1.37953 17.6911 7.52068 TIMING: 3650000 CPU: 9526.54, 0.00259018/step Wall: 9526.54, 0.00259018/step, 4.56878 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: 3650000 637.0553 1812.8618 1712.7845 99.7396 -212158.1528 18034.8298 0.0000 0.0000 34587.5139 -155273.3679 299.9609 -189860.8818 -155182.7837 299.3888 -177.8276 -148.4614 561676.9468 -2.7208 -2.7321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3650000 PRESSURE: 3651000 -246.356 -130.094 3.58597 -130.095 358.28 -159.906 3.58575 -159.906 125.373 GPRESSURE: 3651000 -230.69 -135.302 -33.2442 -41.783 365.952 -134.272 29.331 -105.586 195.124 PRESSAVG: 3651000 13.4127 -19.3346 8.80075 -19.3346 0.564048 -21.0009 8.80074 -21.0009 7.32196 GPRESSAVG: 3651000 13.0203 -18.5007 9.06012 -19.9139 0.621481 -20.5013 9.00078 -20.8125 7.46154 TIMING: 3651000 CPU: 9529.11, 0.0025716/step Wall: 9529.11, 0.0025716/step, 4.5353 hours remaining, 211.382812 MB of memory in use. ENERGY: 3651000 599.0343 1765.2828 1746.0622 106.2646 -212719.7508 18598.5680 0.0000 0.0000 34431.7581 -155472.7808 298.6101 -189904.5389 -155380.2356 299.0750 79.0989 110.1284 562112.4491 7.0996 7.0344 PRESSURE: 3652000 -214.351 88.0374 39.0256 88.0381 -41.7601 235.727 39.0253 235.728 -32.5553 GPRESSURE: 3652000 -141.128 93.4755 -17.0934 80.3724 20.5135 236.602 88.8881 145.983 -67.4472 PRESSAVG: 3652000 8.83507 -8.77344 -43.0183 -8.77342 -21.1764 -9.3847 -43.0183 -9.38472 20.1331 GPRESSAVG: 3652000 8.48379 -9.51836 -43.2195 -7.94923 -20.7525 -9.33682 -43.1753 -9.34319 19.9587 TIMING: 3652000 CPU: 9531.68, 0.00257359/step Wall: 9531.68, 0.00257359/step, 4.5381 hours remaining, 211.382812 MB of memory in use. ENERGY: 3652000 584.2595 1767.5527 1724.9241 106.3576 -212277.1637 18142.6287 0.0000 0.0000 34691.4406 -155260.0007 300.8622 -189951.4412 -155164.9271 299.3568 -96.2222 -62.6874 562179.5371 2.5973 2.5633 LDB: ============= START OF LOAD BALANCING ============== 9535.72 LDB: ============== END OF LOAD BALANCING =============== 9535.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9535.72 LDB: ============= START OF LOAD BALANCING ============== 9535.98 LDB: Largest compute 5841 load 0.023232 is 19.5% of average load 0.119068 LDB: Average compute 0.001342 is 1.1% of average load 0.119068 LDB: TIME 9535.98 LOAD: AVG 0.119068 MAX 0.157813 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 9535.98 LOAD: AVG 0.119068 MAX 0.157813 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: TIME 9535.98 LOAD: AVG 0.119068 MAX 0.157813 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: ============== END OF LOAD BALANCING =============== 9535.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9535.99 PRESSURE: 3653000 200.828 133.948 129.498 133.948 -132.77 29.9347 129.498 29.9328 -14.8251 GPRESSURE: 3653000 188.546 61.9294 93.9394 163.93 -108.155 -0.183277 165.031 44.2677 71.7764 PRESSAVG: 3653000 18.8813 -0.865513 14.6892 -0.865525 -11.5881 5.58028 14.6892 5.58032 -13.3072 GPRESSAVG: 3653000 18.8547 -0.355904 15.1461 -1.32815 -11.9795 5.54575 14.4773 5.30088 -13.2857 TIMING: 3653000 CPU: 9534.26, 0.00257847/step Wall: 9534.26, 0.00257847/step, 4.54599 hours remaining, 213.371094 MB of memory in use. ENERGY: 3653000 589.6077 1830.9668 1721.7646 91.8645 -212319.8070 18085.4469 0.0000 0.0000 34617.3579 -155382.7985 300.2197 -190000.1564 -155284.7504 299.2728 17.7440 50.7224 561086.2862 -2.0047 -2.1368 PRESSURE: 3654000 -210.035 28.1865 74.4448 28.1866 -288.163 -94.2366 74.445 -94.2364 13.6164 GPRESSURE: 3654000 -178.728 22.6174 77.1757 27.4778 -212.947 -95.6666 19.8676 -114.079 16.5963 PRESSAVG: 3654000 35.7826 1.60073 6.85078 1.60068 -15.1955 14.6135 6.85079 14.6135 -14.821 GPRESSAVG: 3654000 35.6487 1.34098 6.67413 1.44302 -15.2063 15.276 7.42728 14.574 -14.6812 TIMING: 3654000 CPU: 9536.83, 0.00256867/step Wall: 9536.83, 0.00256867/step, 4.528 hours remaining, 213.570312 MB of memory in use. ENERGY: 3654000 604.5946 1782.8280 1764.2502 100.1173 -211843.6949 17826.0588 0.0000 0.0000 34687.0084 -155078.8375 300.8237 -189765.8459 -154975.6675 299.7257 -161.5273 -125.0260 561117.5482 1.9220 1.9204 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3655000 WRITING COORDINATES TO RESTART FILE AT STEP 3655000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3655000 -246.905 95.5263 -79.1524 95.5264 -193.667 30.881 -79.1519 30.8816 -8.46413 GPRESSURE: 3655000 -241.515 46.786 -41.649 139.803 -100.224 74.7188 -10.4677 67.3207 -2.10259 PRESSAVG: 3655000 20.9335 17.6654 -16.8303 17.6654 15.1869 -42.3909 -16.8303 -42.3909 -41.1462 GPRESSAVG: 3655000 20.957 17.676 -16.2762 17.6944 15.0742 -42.5493 -17.0473 -42.3452 -41.0946 TIMING: 3655000 CPU: 9539.5, 0.00266594/step Wall: 9539.5, 0.00266594/step, 4.69871 hours remaining, 213.570312 MB of memory in use. ENERGY: 3655000 587.1286 1758.0559 1712.7827 96.4008 -211949.5336 18196.4018 0.0000 0.0000 34551.9810 -155046.7829 299.6527 -189598.7639 -154952.0586 299.9847 -149.6787 -114.6136 563876.6667 -1.6753 -1.6878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3655000 WRITING VELOCITIES TO RESTART FILE AT STEP 3655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3656000 -92.5788 -89.9478 68.7445 -89.9475 154.578 6.51485 68.7436 6.51463 -75.0255 GPRESSURE: 3656000 -43.9653 -52.1871 37.1842 -81.4572 162.428 31.6765 53.2921 42.9876 -32.6542 PRESSAVG: 3656000 -31.9516 -12.0098 -8.10633 -12.0098 -5.46956 -12.8444 -8.10634 -12.8444 24.8028 GPRESSAVG: 3656000 -31.7475 -12.1803 -8.35144 -11.8917 -5.60605 -13.0845 -8.3554 -12.7668 24.7831 TIMING: 3656000 CPU: 9542.08, 0.00257779/step Wall: 9542.08, 0.00257779/step, 4.54265 hours remaining, 213.570312 MB of memory in use. ENERGY: 3656000 603.5858 1773.3121 1730.1512 103.2928 -211866.2102 18095.8129 0.0000 0.0000 34383.7969 -155176.2585 298.1941 -189560.0554 -155087.0068 299.6385 -4.3420 28.6029 561451.5064 -4.2061 -4.1901 LDB: ============= START OF LOAD BALANCING ============== 9546.11 LDB: ============== END OF LOAD BALANCING =============== 9546.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9546.11 LDB: ============= START OF LOAD BALANCING ============== 9546.37 LDB: Largest compute 5796 load 0.024043 is 20.2% of average load 0.119166 LDB: Average compute 0.001344 is 1.1% of average load 0.119166 LDB: TIME 9546.37 LOAD: AVG 0.119166 MAX 0.158801 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.957 MB LDB: TIME 9546.37 LOAD: AVG 0.119166 MAX 0.158801 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.027 MB LDB: TIME 9546.37 LOAD: AVG 0.119166 MAX 0.158801 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9546.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9546.38 PRESSURE: 3657000 -473.889 124.269 -89.585 124.269 -112.703 -8.96808 -89.5851 -8.96879 -102.031 GPRESSURE: 3657000 -465.396 165.801 -66.2306 130.244 -84.0664 3.18802 -78.4268 -92.9919 -32.4379 PRESSAVG: 3657000 19.0692 -19.508 11.5887 -19.5081 -22.555 -20.4588 11.5887 -20.4588 18.5973 GPRESSAVG: 3657000 19.1095 -18.9446 11.1287 -20.007 -22.7287 -20.4444 11.6739 -20.1538 18.6536 TIMING: 3657000 CPU: 9544.66, 0.00257984/step Wall: 9544.66, 0.00257984/step, 4.54554 hours remaining, 210.804688 MB of memory in use. ENERGY: 3657000 641.5813 1770.6422 1768.9249 107.4962 -211993.5294 18065.1658 0.0000 0.0000 34557.2074 -155082.5117 299.6980 -189639.7191 -154995.6458 299.2133 -229.5411 -193.9668 564059.8589 5.0371 5.0115 PRESSURE: 3658000 101.196 -18.0893 113.583 -18.0882 146.163 133.903 113.584 133.903 -327.489 GPRESSURE: 3658000 134.329 -31.4922 100.423 -24.5594 169.767 203.852 62.4558 106.187 -281.573 PRESSAVG: 3658000 26.7757 -18.1246 -14.2556 -18.1246 -8.93264 15.6431 -14.2556 15.6431 -17.817 GPRESSAVG: 3658000 26.7794 -18.6236 -14.0148 -17.9341 -8.74739 15.0127 -14.6818 15.8339 -18.1279 TIMING: 3658000 CPU: 9547.22, 0.00256716/step Wall: 9547.22, 0.00256716/step, 4.52248 hours remaining, 211.007812 MB of memory in use. ENERGY: 3658000 568.7491 1780.9170 1734.4052 97.3575 -212034.7317 18027.2788 0.0000 0.0000 34437.7283 -155388.2958 298.6618 -189826.0241 -155298.0433 299.2776 -26.7097 7.5075 560618.5656 0.0087 -0.0320 PRESSURE: 3659000 -287.291 -32.2896 148.402 -32.289 -149.788 140.488 148.403 140.488 -242.323 GPRESSURE: 3659000 -231.933 25.6533 204.758 -10.6817 -138.176 74.6361 78.7587 251.743 -216.738 PRESSAVG: 3659000 5.39417 2.40045 -12.3613 2.40046 -10.3517 -14.6576 -12.3614 -14.6576 8.61569 GPRESSAVG: 3659000 5.11296 2.23338 -12.3857 2.48977 -10.1026 -14.0471 -12.2041 -15.0538 8.97702 TIMING: 3659000 CPU: 9549.78, 0.00256051/step Wall: 9549.78, 0.00256051/step, 4.51006 hours remaining, 211.007812 MB of memory in use. ENERGY: 3659000 617.9386 1751.2650 1746.2162 104.1183 -211658.9751 17627.1051 0.0000 0.0000 34241.1556 -155571.1763 296.9571 -189812.3319 -155477.1930 298.3808 -226.4674 -195.6155 559950.9413 1.2194 1.3291 PRESSURE: 3660000 -26.9631 193.705 13.3938 193.704 -16.8234 62.9136 13.3935 62.914 -250.451 GPRESSURE: 3660000 11.1746 135.356 -7.60229 145.037 8.53367 89.611 12.9618 35.4182 -207.798 PRESSAVG: 3660000 -7.08372 -7.59792 2.56978 -7.5979 21.746 26.0357 2.56977 26.0357 -19.8156 GPRESSAVG: 3660000 -6.96023 -7.13289 2.45508 -7.54838 21.7427 25.7178 2.67936 26.2741 -19.7422 TIMING: 3660000 CPU: 9552.34, 0.00255439/step Wall: 9552.34, 0.00255439/step, 4.49856 hours remaining, 211.007812 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: 3660000 611.5262 1784.1052 1743.9096 101.6217 -212292.2614 18045.5932 0.0000 0.0000 34399.5634 -155605.9420 298.3309 -190005.5055 -155514.4328 298.6999 -98.0792 -62.6964 559668.0126 -1.7178 -1.6533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3660000 WRITING COORDINATES TO DCD FILE MD.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 ============== 9556.41 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9556.41 LDB: =============== DONE WITH MIGRATION ================ 9556.41 LDB: ============= START OF LOAD BALANCING ============== 9556.67 LDB: Largest compute 5841 load 0.023490 is 19.7% of average load 0.119303 LDB: Average compute 0.001343 is 1.1% of average load 0.119303 LDB: TIME 9556.67 LOAD: AVG 0.119303 MAX 0.155932 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 9556.67 LOAD: AVG 0.119303 MAX 0.155932 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.578 MB LDB: TIME 9556.67 LOAD: AVG 0.119303 MAX 0.155932 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.578 MB LDB: ============== END OF LOAD BALANCING =============== 9556.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9556.68 PRESSURE: 3661000 24.7125 134.45 135.925 134.449 -64.0839 68.0372 135.925 68.0363 113.521 GPRESSURE: 3661000 62.5401 149.729 83.7898 111.297 -28.66 68.9899 194.085 -38.6119 141.88 PRESSAVG: 3661000 -13.5176 -26.3105 30.5702 -26.3104 -18.2219 29.4597 30.5702 29.4597 34.4507 GPRESSAVG: 3661000 -13.6185 -26.0378 31.0476 -26.7421 -18.1219 29.7826 30.5223 29.7138 34.5191 TIMING: 3661000 CPU: 9554.95, 0.00261571/step Wall: 9554.95, 0.00261571/step, 4.60582 hours remaining, 211.316406 MB of memory in use. ENERGY: 3661000 619.1119 1752.5460 1744.4898 96.7183 -212753.2377 18354.0528 0.0000 0.0000 34590.0985 -155596.2203 299.9833 -190186.3188 -155496.4504 298.4989 24.7164 58.5866 560042.3412 0.9037 0.9263 PRESSURE: 3662000 -309.641 -15.778 161.256 -15.7774 7.73465 29.2406 161.255 29.2412 89.0298 GPRESSURE: 3662000 -297.074 -89.0658 170.841 -69.7703 29.6462 16.4946 103.706 8.39791 150.424 PRESSAVG: 3662000 2.21998 1.87483 -24.7872 1.87478 -9.46908 6.5748 -24.7872 6.57483 2.95437 GPRESSAVG: 3662000 2.33952 1.7575 -24.8697 2.34262 -9.84039 6.81373 -24.477 6.22536 3.16564 TIMING: 3662000 CPU: 9557.52, 0.00256367/step Wall: 9557.52, 0.00256367/step, 4.51349 hours remaining, 211.519531 MB of memory in use. ENERGY: 3662000 636.7734 1831.6257 1737.8748 98.6190 -212701.5606 18336.7298 0.0000 0.0000 34445.8102 -155614.1277 298.7319 -190059.9379 -155517.5479 299.0127 -70.9589 -39.0013 561013.4146 -1.4316 -1.4451 PRESSURE: 3663000 -281.741 -132.159 -169.549 -132.159 32.4312 43.8375 -169.549 43.8383 -98.8258 GPRESSURE: 3663000 -280.269 -218.852 -222.027 -100.526 66.6218 2.21798 -144.288 23.4376 -32.3749 PRESSAVG: 3663000 -10.0744 2.59904 -6.94787 2.59907 18.9288 24.3243 -6.94785 24.3243 -5.21882 GPRESSAVG: 3663000 -9.89323 2.55126 -7.001 2.4172 19.2143 24.1296 -7.31802 24.3802 -5.58243 TIMING: 3663000 CPU: 9560.09, 0.00256865/step Wall: 9560.09, 0.00256865/step, 4.52153 hours remaining, 211.519531 MB of memory in use. ENERGY: 3663000 598.7109 1832.5806 1699.2225 89.9000 -212561.3379 18293.6845 0.0000 0.0000 34249.6340 -155797.6052 297.0306 -190047.2392 -155703.4603 298.2403 -116.0451 -82.0074 561859.8339 1.2119 1.2462 PRESSURE: 3664000 -90.5971 115.145 21.6697 115.145 114.302 63.6129 21.669 63.6127 -63.8566 GPRESSURE: 3664000 -52.8161 132.62 -44.4029 119.543 113.879 60.8409 25.9207 114.685 -0.972199 PRESSAVG: 3664000 -5.1532 18.0679 6.51183 18.0679 32.6344 10.456 6.51183 10.456 -29.2944 GPRESSAVG: 3664000 -5.29351 17.9996 6.82606 18.109 32.5034 10.513 6.45958 10.6967 -29.0689 TIMING: 3664000 CPU: 9562.65, 0.00256807/step Wall: 9562.65, 0.00256807/step, 4.51981 hours remaining, 211.519531 MB of memory in use. ENERGY: 3664000 569.0319 1814.9137 1736.0489 95.0350 -212629.5907 18161.4539 0.0000 0.0000 34497.4400 -155755.6675 299.1797 -190253.1074 -155666.5390 297.7414 -13.3838 20.0301 559523.8923 -0.6044 -0.6197 LDB: ============= START OF LOAD BALANCING ============== 9566.69 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9566.69 LDB: =============== DONE WITH MIGRATION ================ 9566.69 LDB: ============= START OF LOAD BALANCING ============== 9566.94 LDB: Largest compute 5796 load 0.023653 is 19.9% of average load 0.119105 LDB: Average compute 0.001340 is 1.1% of average load 0.119105 LDB: TIME 9566.95 LOAD: AVG 0.119105 MAX 0.159529 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 9566.95 LOAD: AVG 0.119105 MAX 0.159529 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.551 MB LDB: TIME 9566.95 LOAD: AVG 0.119105 MAX 0.159529 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.551 MB LDB: ============== END OF LOAD BALANCING =============== 9566.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9566.95 PRESSURE: 3665000 62.1815 -126.885 -78.6022 -126.884 79.3201 -54.6539 -78.6023 -54.6546 -149.427 GPRESSURE: 3665000 84.8941 -137.824 -6.62354 -71.8715 95.7707 -89.3275 -92.2193 -5.72727 -80.9758 PRESSAVG: 3665000 -9.45824 -12.8955 -21.5351 -12.8955 14.4567 20.192 -21.5351 20.192 -7.33857 GPRESSAVG: 3665000 -9.63063 -12.4352 -21.7489 -13.1059 14.4344 20.1268 -21.5019 20.2349 -7.25873 TIMING: 3665000 CPU: 9565.24, 0.00258316/step Wall: 9565.24, 0.00258316/step, 4.54564 hours remaining, 211.316406 MB of memory in use. ENERGY: 3665000 606.3248 1781.9770 1730.8838 104.5757 -212572.0537 18370.1189 0.0000 0.0000 34479.5794 -155498.5942 299.0248 -189978.1736 -155403.0893 299.1321 -2.6417 33.2297 560255.3672 -0.7800 -0.8183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3665000 WRITING COORDINATES TO DCD FILE MD.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 -138.047 23.6961 -120.695 23.6945 183.079 -49.2286 -120.696 -49.228 -73.4328 GPRESSURE: 3666000 -100.499 48.5903 -89.106 22.727 211.638 -59.9197 -144.827 10.9765 -50.3413 PRESSAVG: 3666000 -7.28326 -23.4399 22.0814 -23.4399 24.1246 5.55637 22.0813 5.55635 -13.1916 GPRESSAVG: 3666000 -7.31001 -23.4019 22.2856 -23.449 24.218 5.58617 22.0806 5.38993 -13.2409 TIMING: 3666000 CPU: 9570.44, 0.00519938/step Wall: 9570.44, 0.00519938/step, 9.14803 hours remaining, 211.515625 MB of memory in use. ENERGY: 3666000 620.5328 1793.2533 1760.5306 98.1188 -212461.9360 18411.9503 0.0000 0.0000 34394.9845 -155382.5657 298.2911 -189777.5502 -155286.9310 299.0998 -9.4670 20.2661 562022.1306 1.2166 1.2223 PRESSURE: 3667000 -50.7904 108.088 -176.648 108.088 -187.044 163.67 -176.647 163.669 -67.1856 GPRESSURE: 3667000 25.6437 19.1664 -97.545 104.791 -134.095 106.731 -143.162 193.914 -95.3353 PRESSAVG: 3667000 -22.9165 10.0935 -4.32439 10.0935 -1.91642 -17.6514 -4.32436 -17.6514 3.51617 GPRESSAVG: 3667000 -22.6671 10.3371 -4.45915 10.1126 -1.74713 -18.2366 -4.4725 -17.7329 3.6509 TIMING: 3667000 CPU: 9573, 0.00256364/step Wall: 9573, 0.00256364/step, 4.50988 hours remaining, 211.515625 MB of memory in use. ENERGY: 3667000 623.8073 1805.7757 1734.7389 96.9200 -212436.3914 18245.5772 0.0000 0.0000 34281.6513 -155647.9209 297.3083 -189929.5722 -155553.2312 298.8837 -101.6734 -67.9288 562535.5257 -7.1056 -6.9211 PRESSURE: 3668000 140.371 64.0412 118.275 64.0409 122.138 73.2075 118.276 73.2072 48.3532 GPRESSURE: 3668000 227.657 26.7441 28.1237 66.9431 99.9655 68.1224 110.576 37.8601 81.2767 PRESSAVG: 3668000 14.4168 12.109 22.5339 12.109 -10.4346 15.4905 22.5339 15.4906 18.6543 GPRESSAVG: 3668000 14.8143 11.8197 22.6883 12.3479 -10.9707 15.7721 22.6393 15.3792 18.7573 TIMING: 3668000 CPU: 9575.57, 0.00257187/step Wall: 9575.57, 0.00257187/step, 4.52363 hours remaining, 211.515625 MB of memory in use. ENERGY: 3668000 604.3271 1792.2266 1718.6845 98.0427 -213001.0035 18658.3221 0.0000 0.0000 34369.7809 -155759.6195 298.0726 -190129.4004 -155663.3830 298.2297 103.6207 136.2996 560827.8404 7.5455 7.5336 LDB: ============= START OF LOAD BALANCING ============== 9579.61 LDB: ============== END OF LOAD BALANCING =============== 9579.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9579.61 LDB: ============= START OF LOAD BALANCING ============== 9579.87 LDB: Largest compute 5841 load 0.022761 is 19.1% of average load 0.119055 LDB: Average compute 0.001336 is 1.1% of average load 0.119055 LDB: TIME 9579.87 LOAD: AVG 0.119055 MAX 0.160333 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 9579.87 LOAD: AVG 0.119055 MAX 0.160333 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 9579.87 LOAD: AVG 0.119055 MAX 0.160333 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9579.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9579.88 PRESSURE: 3669000 143.521 35.6701 -37.5949 35.6701 -22.1321 -117.129 -37.5943 -117.13 -1.6818 GPRESSURE: 3669000 167.174 13.9206 -116.346 -14.7255 27.1405 -18.6222 11.9319 -241.443 29.5547 PRESSAVG: 3669000 -18.669 14.64 -7.70138 14.64 12.6699 7.6406 -7.70141 7.64059 0.00812428 GPRESSAVG: 3669000 -18.8515 14.5089 -7.87123 14.7581 12.6793 7.77602 -7.6209 7.87162 -0.055209 TIMING: 3669000 CPU: 9578.15, 0.00258315/step Wall: 9578.15, 0.00258315/step, 4.54276 hours remaining, 210.746094 MB of memory in use. ENERGY: 3669000 583.9649 1835.0339 1708.2882 93.6160 -212741.8410 18378.7955 0.0000 0.0000 34525.3908 -155616.7516 299.4221 -190142.1424 -155525.9313 298.5944 39.9022 74.6230 561976.3015 -1.9970 -2.0758 PRESSURE: 3670000 81.1892 -119.569 6.23044 -119.569 199.738 53.263 6.22926 53.2627 187.155 GPRESSURE: 3670000 110.745 -143.932 29.5622 -149.123 224.883 66.5201 8.57055 18.7948 237.202 PRESSAVG: 3670000 61.5094 4.07258 6.0653 4.07258 11.3321 -22.1095 6.06532 -22.1095 -62.636 GPRESSAVG: 3670000 61.5684 3.83742 6.15642 4.21388 11.3049 -22.1702 5.92451 -22.3946 -62.9243 TIMING: 3670000 CPU: 9580.72, 0.00256715/step Wall: 9580.72, 0.00256715/step, 4.5139 hours remaining, 210.746094 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: 3670000 630.2683 1790.6848 1711.4893 105.2069 -212498.4212 18451.5866 0.0000 0.0000 34548.3292 -155260.8562 299.6210 -189809.1853 -155166.8646 298.8709 156.0275 190.9435 560056.7307 3.4018 3.3163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3670000 WRITING COORDINATES TO DCD FILE MD.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 -429.028 122.167 -53.3388 122.166 -62.1038 -36.0237 -53.3392 -36.0246 -150.935 GPRESSURE: 3671000 -394.114 145.469 -52.1977 162.959 -3.16109 -74.9087 -33.1319 -45.397 -141.109 PRESSAVG: 3671000 15.6682 15.2009 -4.0965 15.2009 1.90976 -1.21846 -4.09653 -1.21843 -31.9101 GPRESSAVG: 3671000 15.5786 15.2386 -3.84218 15.0821 1.98174 -0.960913 -3.54096 -1.31349 -32.1427 TIMING: 3671000 CPU: 9583.59, 0.00286417/step Wall: 9583.59, 0.00286417/step, 5.03537 hours remaining, 210.746094 MB of memory in use. ENERGY: 3671000 618.8018 1835.8569 1717.7271 101.2644 -212001.1585 18023.2888 0.0000 0.0000 34524.7565 -155179.4629 299.4166 -189704.2195 -155095.4191 299.5401 -214.0223 -179.4614 563154.8714 -4.7774 -4.8608 PRESSURE: 3672000 -115.723 90.7262 115.549 90.7261 -145.507 102.299 115.548 102.298 -71.368 GPRESSURE: 3672000 -113.055 -14.8893 57.7894 133.09 -113.393 84.0736 108.406 139.055 -19.5134 PRESSAVG: 3672000 17.1541 9.87529 7.85136 9.8753 27.3657 -17.8671 7.85138 -17.8671 -39.7128 GPRESSAVG: 3672000 17.0207 9.76646 7.57454 9.3366 27.2037 -18.0663 7.56711 -17.5138 -39.3781 TIMING: 3672000 CPU: 9586.15, 0.00256503/step Wall: 9586.15, 0.00256503/step, 4.50875 hours remaining, 210.746094 MB of memory in use. ENERGY: 3672000 598.7774 1825.4913 1697.8798 101.3374 -212625.4079 18216.8456 0.0000 0.0000 34608.3349 -155576.7415 300.1414 -190185.0764 -155487.1285 298.8705 -110.8661 -81.9871 560780.0167 1.6023 1.6154 LDB: ============= START OF LOAD BALANCING ============== 9590.19 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9590.19 LDB: =============== DONE WITH MIGRATION ================ 9590.19 LDB: ============= START OF LOAD BALANCING ============== 9590.45 LDB: Largest compute 5841 load 0.023297 is 19.6% of average load 0.119136 LDB: Average compute 0.001340 is 1.1% of average load 0.119136 LDB: TIME 9590.45 LOAD: AVG 0.119136 MAX 0.160552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.309 MB LDB: TIME 9590.45 LOAD: AVG 0.119136 MAX 0.160552 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.512 MB LDB: TIME 9590.45 LOAD: AVG 0.119136 MAX 0.160552 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9590.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9590.46 PRESSURE: 3673000 -293.612 -19.1367 90.6448 -19.1369 81.8663 -75.3497 90.6444 -75.35 34.2353 GPRESSURE: 3673000 -301.818 -82.0559 79.5457 -62.411 89.1354 -69.9196 25.7978 -31.8327 110.301 PRESSAVG: 3673000 3.87957 10.8918 17.361 10.8918 -3.59782 -38.1567 17.361 -38.1567 -18.5685 GPRESSAVG: 3673000 3.8638 10.4696 17.5453 11.6606 -3.2674 -38.1919 17.5915 -38.2493 -18.7554 TIMING: 3673000 CPU: 9588.73, 0.00258319/step Wall: 9588.73, 0.00258319/step, 4.53996 hours remaining, 211.566406 MB of memory in use. ENERGY: 3673000 622.9271 1807.5519 1734.7875 111.4803 -212526.7600 18179.2635 0.0000 0.0000 34713.6884 -155357.0613 301.0551 -190070.7498 -155265.5867 298.6241 -59.1702 -34.1271 560386.9733 -6.0956 -6.0530 PRESSURE: 3674000 114.013 -4.81428 16.418 -4.81283 -47.4907 83.0725 16.4173 83.0714 20.0316 GPRESSURE: 3674000 116.584 24.9637 8.42177 60.6666 16.2993 46.2921 22.6977 63.228 71.7921 PRESSAVG: 3674000 -6.16681 -3.18587 14.425 -3.18588 -1.90607 -28.2343 14.4249 -28.2343 2.76509 GPRESSAVG: 3674000 -6.56861 -2.49439 14.4072 -3.71129 -2.05304 -28.3081 14.073 -28.0101 3.21045 TIMING: 3674000 CPU: 9591.3, 0.0025674/step Wall: 9591.3, 0.0025674/step, 4.51149 hours remaining, 211.566406 MB of memory in use. ENERGY: 3674000 659.1064 1774.2888 1729.4368 89.4829 -212186.6027 18367.4410 0.0000 0.0000 34507.5202 -155059.3266 299.2671 -189566.8468 -154977.1924 299.9894 28.8513 68.2250 561621.7934 -1.7693 -1.8037 PRESSURE: 3675000 52.8416 -21.0464 91.0645 -21.0468 -229.191 90.9363 91.0648 90.9377 -6.36765 GPRESSURE: 3675000 63.6388 4.86345 44.5309 -46.3912 -151.552 101.101 85.924 77.9195 9.54097 PRESSAVG: 3675000 -9.94717 5.07471 22.3483 5.07473 41.3074 6.79095 22.3483 6.79092 -4.38664 GPRESSAVG: 3675000 -9.61651 5.03799 22.7933 4.65448 41.1664 7.3311 21.7967 6.40616 -4.70088 TIMING: 3675000 CPU: 9593.87, 0.0025713/step Wall: 9593.87, 0.0025713/step, 4.51763 hours remaining, 211.566406 MB of memory in use. ENERGY: 3675000 619.4092 1840.2598 1727.8596 111.5515 -212206.4846 18228.4295 0.0000 0.0000 34511.5422 -155167.4327 299.3020 -189678.9750 -155074.0326 299.8658 -60.9057 -26.1240 561235.1383 8.9912 8.9497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3675000 WRITING COORDINATES TO DCD FILE MD.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 -215.797 -154.935 68.7617 -154.937 -243.672 -23.6995 68.763 -23.6984 355.815 GPRESSURE: 3676000 -138.872 -150.067 81.1305 -65.3423 -196.135 37.6565 49.8858 -8.97494 326.449 PRESSAVG: 3676000 4.16346 -15.3743 -4.58534 -15.3743 -29.1663 -3.5053 -4.58536 -3.5053 11.3222 GPRESSAVG: 3676000 4.25522 -15.5871 -4.48896 -14.9174 -28.9599 -3.48339 -4.5753 -3.27938 11.2411 TIMING: 3676000 CPU: 9596.57, 0.00269559/step Wall: 9596.57, 0.00269559/step, 4.73525 hours remaining, 211.691406 MB of memory in use. ENERGY: 3676000 572.1003 1837.3639 1765.9161 100.8060 -211945.3299 17998.4494 0.0000 0.0000 34506.2759 -155164.4183 299.2563 -189670.6943 -155074.5652 299.4383 -34.5513 -2.8528 560957.7750 -4.5602 -4.4878 LDB: ============= START OF LOAD BALANCING ============== 9600.6 LDB: ============== END OF LOAD BALANCING =============== 9600.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9600.6 LDB: ============= START OF LOAD BALANCING ============== 9600.86 LDB: Largest compute 5841 load 0.022990 is 19.3% of average load 0.119092 LDB: Average compute 0.001340 is 1.1% of average load 0.119092 LDB: TIME 9600.86 LOAD: AVG 0.119092 MAX 0.159949 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.344 MB LDB: TIME 9600.86 LOAD: AVG 0.119092 MAX 0.159949 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.543 MB LDB: TIME 9600.86 LOAD: AVG 0.119092 MAX 0.159949 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9600.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9600.87 PRESSURE: 3677000 232.908 -136.122 -8.14371 -136.122 -28.8326 -24.2111 -8.14315 -24.2126 -53.6894 GPRESSURE: 3677000 247.858 -122.064 11.0027 -58.1576 30.0398 20.5941 -56.6698 30.7986 -30.131 PRESSAVG: 3677000 21.3452 -6.23851 7.3473 -6.23848 -29.2524 22.5026 7.34737 22.5027 6.70249 GPRESSAVG: 3677000 21.2391 -6.28772 7.03284 -6.1966 -29.3171 22.2909 7.70588 22.6484 6.93177 TIMING: 3677000 CPU: 9599.14, 0.00257061/step Wall: 9599.14, 0.00257061/step, 4.51499 hours remaining, 212.218750 MB of memory in use. ENERGY: 3677000 601.9686 1858.4757 1719.8093 104.2656 -212330.9752 18395.0286 0.0000 0.0000 34617.8236 -155033.6038 300.2237 -189651.4274 -154943.2958 299.6151 50.1287 82.5890 563049.9905 -0.4016 -0.3821 PRESSURE: 3678000 54.327 106.757 -102.735 106.757 -44.6557 17.3656 -102.734 17.3651 33.8909 GPRESSURE: 3678000 10.7271 114.132 -116.039 131.546 13.4578 29.9366 -73.1865 -13.72 117.278 PRESSAVG: 3678000 -8.91092 -4.97533 -1.38856 -4.9754 49.5593 9.48115 -1.38857 9.48117 -35.0382 GPRESSAVG: 3678000 -8.46112 -4.62183 -1.34216 -5.41735 49.1894 9.5448 -1.6209 9.61386 -35.1751 TIMING: 3678000 CPU: 9601.7, 0.00255909/step Wall: 9601.7, 0.00255909/step, 4.49404 hours remaining, 212.421875 MB of memory in use. ENERGY: 3678000 604.0357 1838.7074 1776.2822 109.2725 -212062.5160 18240.6796 0.0000 0.0000 34605.7942 -154887.7444 300.1194 -189493.5386 -154785.0410 300.4089 14.5207 47.1543 561157.5416 1.8701 1.8511 PRESSURE: 3679000 106.717 -106.834 144.073 -106.834 -51.2059 -53.0764 144.073 -53.0769 -183.51 GPRESSURE: 3679000 76.9107 -93.4984 168.419 -83.8361 26.8967 -44.7732 138.088 -116.089 -132.247 PRESSAVG: 3679000 -21.4851 25.9156 -1.68808 25.9156 34.71 -4.42653 -1.68807 -4.42655 -10.1184 GPRESSAVG: 3679000 -21.8425 25.6908 -1.88709 26.037 34.9072 -4.68699 -1.42595 -4.51964 -9.88417 TIMING: 3679000 CPU: 9604.26, 0.00255796/step Wall: 9604.26, 0.00255796/step, 4.49135 hours remaining, 212.421875 MB of memory in use. ENERGY: 3679000 597.7037 1757.6986 1739.0733 85.5680 -211702.8173 17974.9975 0.0000 0.0000 34595.5472 -154952.2290 300.0305 -189547.7763 -154854.4166 300.7339 -42.6662 -9.4798 562512.9485 1.0355 1.0602 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 3680000 140.169 94.4937 75.1213 94.4939 -181.83 -89.1978 75.1218 -89.1979 -87.711 GPRESSURE: 3680000 180.294 41.7762 155.237 77.2844 -172.983 -82.3279 60.8402 -38.5321 -29.2514 PRESSAVG: 3680000 0.485973 -14.0588 9.55254 -14.0589 26.4828 0.0340783 9.55254 0.0340985 -7.81072 GPRESSAVG: 3680000 0.690754 -14.0926 9.31297 -13.8802 26.4315 -0.608615 9.64046 0.188012 -8.18489 TIMING: 3680000 CPU: 9606.83, 0.00257832/step Wall: 9606.83, 0.00257832/step, 4.52638 hours remaining, 212.421875 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: 3680000 615.6459 1788.3304 1729.1564 93.0617 -211644.3570 18021.9323 0.0000 0.0000 34471.9490 -154924.2814 298.9586 -189396.2305 -154835.6624 300.7566 -43.1241 -7.3135 562368.9591 6.3860 6.3124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3680000 LDB: ============= START OF LOAD BALANCING ============== 9610.87 LDB: ============== END OF LOAD BALANCING =============== 9610.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9610.87 LDB: ============= START OF LOAD BALANCING ============== 9611.13 LDB: Largest compute 5841 load 0.023963 is 20.1% of average load 0.119037 LDB: Average compute 0.001344 is 1.1% of average load 0.119037 LDB: TIME 9611.13 LOAD: AVG 0.119037 MAX 0.161914 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.734 MB LDB: TIME 9611.13 LOAD: AVG 0.119037 MAX 0.161914 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.938 MB LDB: TIME 9611.13 LOAD: AVG 0.119037 MAX 0.161914 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.938 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9611.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9611.14 PRESSURE: 3681000 21.1284 229.486 120.839 229.486 169.739 23.761 120.839 23.7593 178.9 GPRESSURE: 3681000 58.1984 308.64 136.869 217.508 201.891 -25.0803 104.561 69.9837 220.282 PRESSAVG: 3681000 -35.6972 22.0259 0.228066 22.0259 -10.1842 27.9998 0.228008 27.9998 44.3008 GPRESSAVG: 3681000 -35.7299 21.9077 0.127252 22.1098 -10.3718 28.1415 0.263942 28.3207 44.4045 TIMING: 3681000 CPU: 9609.41, 0.00257336/step Wall: 9609.41, 0.00257336/step, 4.51697 hours remaining, 210.738281 MB of memory in use. ENERGY: 3681000 622.3448 1753.1330 1744.2553 108.7834 -212621.6294 18576.0732 0.0000 0.0000 34596.4960 -155220.5436 300.0388 -189817.0396 -155118.0040 300.0903 123.2559 160.1241 560865.7751 -0.5269 -0.5658 PRESSURE: 3682000 -11.3615 18.6819 -57.6217 18.6829 64.544 -85.2504 -57.6217 -85.2514 79.1068 GPRESSURE: 3682000 17.1184 -45.5652 -56.7414 72.8669 34.5169 -99.5155 24.9029 31.3516 178.554 PRESSAVG: 3682000 -21.9175 10.7684 -18.4271 10.7684 14.6495 7.59322 -18.4271 7.59328 9.44471 GPRESSAVG: 3682000 -21.9251 11.1963 -18.632 10.3869 14.9013 7.8021 -18.514 7.20381 9.16435 TIMING: 3682000 CPU: 9611.97, 0.0025613/step Wall: 9611.97, 0.0025613/step, 4.49507 hours remaining, 210.738281 MB of memory in use. ENERGY: 3682000 617.9492 1801.0649 1749.4769 91.3893 -212337.6409 18308.1883 0.0000 0.0000 34435.0253 -155334.5470 298.6384 -189769.5723 -155240.8743 299.4766 44.0964 76.7297 561667.2221 0.7256 0.7135 PRESSURE: 3683000 362.178 -74.3858 -122.72 -74.3857 -122.283 120.652 -122.72 120.652 208.382 GPRESSURE: 3683000 379.391 -79.5401 -82.3694 -30.5321 -50.8197 156.684 -68.9295 115.769 213.684 PRESSAVG: 3683000 -24.5259 17.6813 2.66387 17.6814 22.9516 17.5589 2.66386 17.5589 19.0423 GPRESSAVG: 3683000 -24.8313 17.6685 2.6053 17.9682 23.1268 17.3115 2.65442 17.7121 18.9817 TIMING: 3683000 CPU: 9614.53, 0.00256228/step Wall: 9614.53, 0.00256228/step, 4.49609 hours remaining, 210.738281 MB of memory in use. ENERGY: 3683000 609.3327 1766.3113 1743.3103 91.9252 -212471.0907 18475.7113 0.0000 0.0000 34599.5821 -155184.9178 300.0655 -189784.4998 -155089.1118 299.4911 149.4257 180.7517 561423.1938 5.8226 5.7591 PRESSURE: 3684000 180.464 -149.203 147.651 -149.203 -181.252 64.5524 147.652 64.5526 30.3669 GPRESSURE: 3684000 205.443 -162.229 140.59 -63.7475 -150.896 24.8504 186.69 30.4653 76.2356 PRESSAVG: 3684000 -9.27586 4.32132 2.98072 4.32133 -4.92407 9.07485 2.98072 9.07479 11.3786 GPRESSAVG: 3684000 -9.74203 3.9042 3.06007 4.67052 -4.74881 9.12331 3.07196 9.26318 11.4223 TIMING: 3684000 CPU: 9617.09, 0.00256187/step Wall: 9617.09, 0.00256187/step, 4.49465 hours remaining, 210.738281 MB of memory in use. ENERGY: 3684000 582.3839 1764.6823 1736.8314 103.1323 -211797.9337 18054.4908 0.0000 0.0000 34469.2567 -155087.1563 298.9353 -189556.4129 -154986.6366 299.5903 9.8596 43.5941 560926.0965 -0.9405 -1.0229 LDB: ============= START OF LOAD BALANCING ============== 9621.13 LDB: ============== END OF LOAD BALANCING =============== 9621.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9621.13 LDB: ============= START OF LOAD BALANCING ============== 9621.39 LDB: Largest compute 5796 load 0.022527 is 18.9% of average load 0.119135 LDB: Average compute 0.001343 is 1.1% of average load 0.119135 LDB: TIME 9621.39 LOAD: AVG 0.119135 MAX 0.159254 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.793 MB LDB: TIME 9621.39 LOAD: AVG 0.119135 MAX 0.159254 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.996 MB LDB: TIME 9621.39 LOAD: AVG 0.119135 MAX 0.159254 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9621.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9621.4 PRESSURE: 3685000 -188.038 159.056 154.878 159.057 364.311 -7.69284 154.876 -7.6919 349.512 GPRESSURE: 3685000 -99.1104 141.121 89.5313 126.865 351.224 81.7635 101.039 -61.7505 367.986 PRESSAVG: 3685000 -26.0356 0.658922 -3.38973 0.658908 -11.9111 21.6881 -3.38977 21.688 46.7712 GPRESSAVG: 3685000 -25.8298 0.639849 -3.59661 0.488386 -12.1326 21.8297 -3.31085 21.2552 46.5096 TIMING: 3685000 CPU: 9619.67, 0.00257474/step Wall: 9619.67, 0.00257474/step, 4.51652 hours remaining, 210.234375 MB of memory in use. ENERGY: 3685000 581.3487 1779.3169 1764.4551 103.4490 -212728.7447 18594.3077 0.0000 0.0000 34597.9093 -155307.9580 300.0510 -189905.8673 -155216.5403 299.4807 175.2616 206.6999 560395.1602 2.9415 2.8491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3685000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3685000 WRITING COORDINATES TO RESTART FILE AT STEP 3685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3686000 -243.161 116.853 109.659 116.854 18.5019 -49.3088 109.661 -49.3079 49.1769 GPRESSURE: 3686000 -122.172 153.718 123.833 135.341 12.27 -59.2344 88.1606 38.7436 27.5812 PRESSAVG: 3686000 -13.0425 10.4667 -0.612826 10.4667 -20.3501 34.2049 -0.612816 34.2048 29.4095 GPRESSAVG: 3686000 -13.2133 10.8192 -0.791629 9.94628 -20.3525 34.5448 -0.567846 33.8371 29.5737 TIMING: 3686000 CPU: 9623.08, 0.00341516/step Wall: 9623.08, 0.00341516/step, 5.98981 hours remaining, 210.234375 MB of memory in use. ENERGY: 3686000 586.1420 1685.7235 1736.5743 98.9568 -212481.3492 18290.3057 0.0000 0.0000 34335.8318 -155747.8152 297.7781 -190083.6470 -155654.6785 298.6228 -58.4941 -27.4403 562867.8854 -1.3277 -1.3307 PRESSURE: 3687000 24.7837 -49.1608 29.5485 -49.1614 158.516 -24.286 29.5475 -24.2853 -29.0976 GPRESSURE: 3687000 25.0583 -5.72177 65.1074 -47.9083 234.266 -48.4543 1.93067 -55.7154 2.05955 PRESSAVG: 3687000 -15.4257 13.492 -17.5017 13.4919 17.6271 36.6264 -17.5017 36.6264 -1.27394 GPRESSAVG: 3687000 -15.2186 13.0737 -17.1619 13.4612 17.7176 36.3475 -17.6503 36.4727 -1.51627 TIMING: 3687000 CPU: 9625.65, 0.00256525/step Wall: 9625.65, 0.00256525/step, 4.49846 hours remaining, 210.234375 MB of memory in use. ENERGY: 3687000 599.5701 1731.2572 1747.9134 102.1135 -212618.5092 18542.5803 0.0000 0.0000 34629.5826 -155265.4921 300.3257 -189895.0747 -155174.9157 298.5482 51.4007 87.1280 561554.7722 0.3091 0.3276 PRESSURE: 3688000 -94.0365 55.5966 47.4491 55.5962 79.5935 -50.2961 47.4484 -50.2967 -182.433 GPRESSURE: 3688000 -113.317 4.66816 45.5662 39.0626 138.761 -69.4334 -2.1951 1.82857 -131.052 PRESSAVG: 3688000 -17.3672 14.6429 -20.1858 14.6429 18.9695 1.84348 -20.1858 1.84348 -0.0825047 GPRESSAVG: 3688000 -17.456 14.8507 -20.1597 14.4469 18.9193 1.97681 -20.2134 2.14867 -0.0115411 TIMING: 3688000 CPU: 9628.21, 0.00256375/step Wall: 9628.21, 0.00256375/step, 4.4951 hours remaining, 210.234375 MB of memory in use. ENERGY: 3688000 609.5744 1747.8181 1722.5948 94.7524 -211755.6513 18036.7029 0.0000 0.0000 34406.0976 -155138.1111 298.3875 -189544.2088 -155044.1432 299.6041 -65.6252 -35.2026 561250.1170 0.5066 0.4839 LDB: ============= START OF LOAD BALANCING ============== 9632.25 LDB: ============== END OF LOAD BALANCING =============== 9632.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9632.25 LDB: ============= START OF LOAD BALANCING ============== 9632.51 LDB: Largest compute 5796 load 0.023767 is 19.9% of average load 0.119230 LDB: Average compute 0.001344 is 1.1% of average load 0.119230 LDB: TIME 9632.51 LOAD: AVG 0.11923 MAX 0.161162 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 9632.51 LOAD: AVG 0.11923 MAX 0.161162 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 9632.51 LOAD: AVG 0.11923 MAX 0.161162 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: ============== END OF LOAD BALANCING =============== 9632.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9632.52 PRESSURE: 3689000 338.19 -59.8686 181.491 -59.8676 285.192 -203.833 181.491 -203.833 0.664977 GPRESSURE: 3689000 370.653 -70.4086 171.573 -35.1688 325.26 -193.99 122.454 -179.413 27.9994 PRESSAVG: 3689000 24.7239 6.737 4.8333 6.73702 -15.0117 -12.7719 4.83326 -12.7718 3.50261 GPRESSAVG: 3689000 24.7322 6.76836 5.23639 6.75553 -14.9312 -12.931 4.5518 -12.6568 3.38708 TIMING: 3689000 CPU: 9630.78, 0.00257152/step Wall: 9630.78, 0.00257152/step, 4.50802 hours remaining, 210.746094 MB of memory in use. ENERGY: 3689000 590.7634 1772.3347 1714.4813 100.1593 -212426.5995 18471.1312 0.0000 0.0000 34425.3071 -155352.4225 298.5541 -189777.7296 -155264.8875 298.9795 208.0155 241.3041 560632.7855 4.4049 4.3960 PRESSURE: 3690000 96.4457 26.0643 70.6937 26.0627 -3.90762 -59.4104 70.6945 -59.4103 34.6754 GPRESSURE: 3690000 155.575 -6.99233 18.936 -58.7595 22.4885 -46.675 72.8729 -94.3407 40.9727 PRESSAVG: 3690000 23.9917 -9.14746 11.8942 -9.14746 5.04877 -11.0152 11.8942 -11.0152 -15.496 GPRESSAVG: 3690000 23.9372 -9.3311 11.6913 -8.90344 5.13337 -11.1185 12.0451 -10.9869 -15.7433 TIMING: 3690000 CPU: 9633.34, 0.00255502/step Wall: 9633.34, 0.00255502/step, 4.47838 hours remaining, 210.746094 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: 3690000 627.6204 1795.0939 1745.6065 104.0790 -212338.4716 18135.8834 0.0000 0.0000 34389.0003 -155541.1882 298.2392 -189930.1884 -155448.1694 299.1462 42.4045 73.0121 559867.7574 4.5148 4.4424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3690000 WRITING COORDINATES TO DCD FILE MD.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 -240.222 -131.933 96.6128 -131.933 170.237 -44.7568 96.6129 -44.7573 60.5333 GPRESSURE: 3691000 -244.387 -156.632 123.161 -25.5758 223.845 1.31258 56.2398 -140.489 111.817 PRESSAVG: 3691000 -5.15894 -14.6259 6.76704 -14.6259 23.7773 -19.5722 6.76701 -19.5722 -20.0613 GPRESSAVG: 3691000 -5.39188 -14.5185 6.72172 -14.3853 24.0096 -19.5857 7.07874 -19.6372 -20.1001 TIMING: 3691000 CPU: 9635.94, 0.00260169/step Wall: 9635.94, 0.00260169/step, 4.55946 hours remaining, 210.746094 MB of memory in use. ENERGY: 3691000 615.6298 1782.4147 1759.7589 106.4311 -212630.4829 18361.6581 0.0000 0.0000 34442.0011 -155562.5892 298.6989 -190004.5902 -155464.1129 298.6672 -3.1505 30.4252 563061.0567 -0.4810 -0.4941 PRESSURE: 3692000 77.8813 157.113 93.6274 157.113 24.631 155.43 93.6271 155.431 -107.115 GPRESSURE: 3692000 86.8108 154.532 81.3613 144.075 100.062 173.962 169.387 117.622 -88.6309 PRESSAVG: 3692000 -12.6234 27.8104 17.1804 27.8104 14.6937 8.0045 17.1804 8.00446 8.65322 GPRESSAVG: 3692000 -12.5496 27.831 17.1341 27.4567 14.4624 8.21039 16.9175 8.2103 8.9024 TIMING: 3692000 CPU: 9638.5, 0.00255968/step Wall: 9638.5, 0.00255968/step, 4.48512 hours remaining, 210.746094 MB of memory in use. ENERGY: 3692000 595.9131 1766.4852 1733.0417 100.6520 -212309.2582 18364.5729 0.0000 0.0000 34341.6777 -155406.9157 297.8288 -189748.5934 -155310.1526 298.8854 -1.5344 32.7474 561588.9907 3.5745 3.6051 LDB: ============= START OF LOAD BALANCING ============== 9642.54 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9642.54 LDB: =============== DONE WITH MIGRATION ================ 9642.54 LDB: ============= START OF LOAD BALANCING ============== 9642.8 LDB: Largest compute 5841 load 0.023443 is 19.7% of average load 0.119183 LDB: Average compute 0.001340 is 1.1% of average load 0.119183 LDB: TIME 9642.8 LOAD: AVG 0.119183 MAX 0.15906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 9642.8 LOAD: AVG 0.119183 MAX 0.15906 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: TIME 9642.8 LOAD: AVG 0.119183 MAX 0.15906 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9642.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9642.81 PRESSURE: 3693000 -98.4094 128.445 35.1221 128.445 23.473 -135.93 35.1223 -135.929 -11.9156 GPRESSURE: 3693000 -57.8547 161.892 43.5001 79.0379 106.888 -120.082 -41.1604 -143.977 -23.0787 PRESSAVG: 3693000 -21.3527 19.751 8.57747 19.751 13.2841 -9.01486 8.5775 -9.01489 17.2719 GPRESSAVG: 3693000 -21.4375 20.1469 8.21419 19.1428 13.3301 -9.31912 8.92126 -9.21704 17.1049 TIMING: 3693000 CPU: 9641.08, 0.00257769/step Wall: 9641.08, 0.00257769/step, 4.51596 hours remaining, 213.308594 MB of memory in use. ENERGY: 3693000 596.2886 1830.8616 1737.2910 106.9124 -212276.5969 18197.3324 0.0000 0.0000 34493.6338 -155314.2771 299.1467 -189807.9109 -155220.6897 298.7422 -28.9507 8.6517 559987.9840 3.0678 2.9992 PRESSURE: 3694000 -265.722 86.402 125.64 86.4007 -115.707 14.1066 125.64 14.1078 -240.075 GPRESSURE: 3694000 -191.73 117.167 122.789 46.3807 -103.218 -103.414 155.35 -2.67627 -222.683 PRESSAVG: 3694000 -1.3887 7.15735 2.06536 7.15732 23.18 -14.01 2.06536 -14.01 2.27366 GPRESSAVG: 3694000 -1.1425 6.90707 2.74415 7.60699 22.8251 -13.8896 1.46202 -13.8501 2.27458 TIMING: 3694000 CPU: 9643.63, 0.002556/step Wall: 9643.63, 0.002556/step, 4.47727 hours remaining, 213.378906 MB of memory in use. ENERGY: 3694000 605.2011 1801.3314 1746.4462 116.9151 -212315.9039 18170.2137 0.0000 0.0000 34545.1342 -155330.6622 299.5933 -189875.7964 -155240.2332 299.2459 -207.1682 -172.5438 562752.7667 8.0217 7.9857 PRESSURE: 3695000 -138.682 -127.661 -98.1883 -127.661 32.3913 -33.1373 -98.188 -33.137 -20.4093 GPRESSURE: 3695000 -109.396 -144.922 -134.297 -137.421 29.6162 44.4411 -144.827 -98.7658 53.7435 PRESSAVG: 3695000 14.0225 4.63307 11.6926 4.63307 -7.58222 24.455 11.6925 24.4549 5.89868 GPRESSAVG: 3695000 13.9624 4.55011 11.1774 4.53621 -7.5466 24.4409 12.3192 24.5237 6.00206 TIMING: 3695000 CPU: 9646.19, 0.00255291/step Wall: 9646.19, 0.00255291/step, 4.47114 hours remaining, 213.378906 MB of memory in use. ENERGY: 3695000 610.5072 1781.6408 1750.5371 108.9570 -212335.1119 18363.7412 0.0000 0.0000 34392.9498 -155326.7788 298.2735 -189719.7286 -155228.6183 299.2937 -42.2334 -8.6788 561557.8758 4.1130 4.1393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3695000 WRITING COORDINATES TO DCD FILE MD.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 -322.009 -11.5229 194.654 -11.5233 -27.991 46.2941 194.655 46.2925 9.97738 GPRESSURE: 3696000 -326.912 15.9503 206.44 4.55342 68.882 -14.2823 191.306 158.601 22.7964 PRESSAVG: 3696000 -33.0982 16.2733 -18.3791 16.2733 19.336 -17.989 -18.3791 -17.989 9.15819 GPRESSAVG: 3696000 -33.0593 16.2513 -17.791 16.2381 19.3871 -17.6497 -18.4406 -17.92 8.93434 TIMING: 3696000 CPU: 9648.77, 0.00257944/step Wall: 9648.77, 0.00257944/step, 4.51688 hours remaining, 213.378906 MB of memory in use. ENERGY: 3696000 599.3426 1754.1790 1733.6852 99.0272 -212158.1551 18214.3902 0.0000 0.0000 34363.8431 -155393.6878 298.0211 -189757.5309 -155301.8817 298.7756 -113.3410 -78.4113 563719.6906 -1.5347 -1.5793 LDB: ============= START OF LOAD BALANCING ============== 9652.8 LDB: ============== END OF LOAD BALANCING =============== 9652.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9652.8 LDB: ============= START OF LOAD BALANCING ============== 9653.06 LDB: Largest compute 5841 load 0.023103 is 19.4% of average load 0.119073 LDB: Average compute 0.001341 is 1.1% of average load 0.119073 LDB: TIME 9653.06 LOAD: AVG 0.119073 MAX 0.159056 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.32 MB LDB: TIME 9653.06 LOAD: AVG 0.119073 MAX 0.159056 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: TIME 9653.06 LOAD: AVG 0.119073 MAX 0.159056 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: ============== END OF LOAD BALANCING =============== 9653.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9653.07 PRESSURE: 3697000 31.3342 29.0541 73.9346 29.0545 -204.343 -166.824 73.9354 -166.824 -30.8241 GPRESSURE: 3697000 85.1049 97.4864 61.9089 -26.0179 -173.086 -93.3283 77.7475 -177.193 -11.9244 PRESSAVG: 3697000 -37.3027 18.1601 -16.6505 18.16 40.0517 5.39972 -16.6505 5.39975 -14.7544 GPRESSAVG: 3697000 -37.4297 17.744 -16.7884 18.2417 39.8059 5.75999 -16.6209 5.08777 -14.202 TIMING: 3697000 CPU: 9651.34, 0.00257198/step Wall: 9651.34, 0.00257198/step, 4.5031 hours remaining, 213.566406 MB of memory in use. ENERGY: 3697000 657.2492 1790.0095 1729.9407 92.3785 -212345.8280 18082.4380 0.0000 0.0000 34562.7484 -155431.0636 299.7461 -189993.8120 -155336.0936 299.3900 -67.9445 -33.3020 560625.0329 -4.0018 -3.9419 PRESSURE: 3698000 154.888 40.3721 76.7488 40.372 3.06525 74.9095 76.7481 74.909 -166.237 GPRESSURE: 3698000 215.462 38.9908 86.8563 14.4919 21.0579 75.3746 26.9466 53.4266 -142.666 PRESSAVG: 3698000 -2.80987 24.5027 16.9143 24.5027 52.1862 20.8746 16.9143 20.8746 -43.9991 GPRESSAVG: 3698000 -2.518 24.5194 16.935 24.5128 52.1851 19.9937 16.8112 21.6247 -44.247 TIMING: 3698000 CPU: 9653.89, 0.00255394/step Wall: 9653.89, 0.00255394/step, 4.47082 hours remaining, 213.765625 MB of memory in use. ENERGY: 3698000 606.4387 1779.3799 1744.3274 102.7243 -212345.1672 18386.5178 0.0000 0.0000 34396.9442 -155328.8347 298.3081 -189725.7789 -155236.8850 299.3785 -2.7612 31.2847 562374.8726 1.7924 1.8067 PRESSURE: 3699000 -25.0344 5.00664 -1.85673 5.00644 -115.916 -66.388 -1.85641 -66.3879 214.782 GPRESSURE: 3699000 84.7129 -80.6401 -14.4212 18.862 -84.5815 -183.463 -19.2042 76.9316 165.674 PRESSAVG: 3699000 -22.8868 18.8595 -0.32196 18.8595 -18.3801 23.5145 -0.321906 23.5145 54.3285 GPRESSAVG: 3699000 -23.022 19.1795 -0.263973 19.0589 -18.339 24.3351 -0.311071 23.0062 54.4005 TIMING: 3699000 CPU: 9656.45, 0.00256177/step Wall: 9656.45, 0.00256177/step, 4.48382 hours remaining, 213.765625 MB of memory in use. ENERGY: 3699000 591.7828 1814.5453 1755.5791 102.6374 -212611.9302 18350.0288 0.0000 0.0000 34333.7004 -155663.6566 297.7597 -189997.3569 -155573.2855 298.4824 24.6103 55.2685 560597.1036 4.3539 4.3465 PRESSURE: 3700000 -174.494 -50.6364 98.6546 -50.6366 -13.2508 -54.1952 98.6556 -54.1954 -89.0301 GPRESSURE: 3700000 -131.197 -84.0438 74.2011 -18.5626 25.1163 64.3454 106.983 -51.9585 -85.8109 PRESSAVG: 3700000 -51.2702 -11.9546 -1.76886 -11.9546 18.1728 38.7391 -1.76883 38.7391 48.7039 GPRESSAVG: 3700000 -51.3941 -12.1318 -2.16187 -11.9997 18.0251 38.554 -1.59666 39.3628 48.8308 TIMING: 3700000 CPU: 9659.02, 0.00256834/step Wall: 9659.02, 0.00256834/step, 4.4946 hours remaining, 213.765625 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: 3700000 589.1597 1839.3139 1725.9467 86.6070 -212233.0298 18002.0780 0.0000 0.0000 34238.4947 -155751.4297 296.9340 -189989.9244 -155662.7655 298.5025 -92.2582 -63.9640 559777.9346 5.2022 5.1539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3700000 WRITING COORDINATES TO DCD FILE MD.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 ============== 9663.15 LDB: ============== END OF LOAD BALANCING =============== 9663.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9663.16 LDB: ============= START OF LOAD BALANCING ============== 9663.41 LDB: Largest compute 5796 load 0.023738 is 19.9% of average load 0.119181 LDB: Average compute 0.001339 is 1.1% of average load 0.119181 LDB: TIME 9663.42 LOAD: AVG 0.119181 MAX 0.159906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.605 MB LDB: TIME 9663.42 LOAD: AVG 0.119181 MAX 0.159906 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.605 MB LDB: TIME 9663.42 LOAD: AVG 0.119181 MAX 0.159906 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9663.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9663.42 PRESSURE: 3701000 -137.759 109.066 -87.4287 109.065 -7.15599 96.1958 -87.4286 96.1969 -19.5783 GPRESSURE: 3701000 -101.256 120.584 -163.111 111.235 32.7216 13.4458 -115.82 131.187 -1.81235 PRESSAVG: 3701000 -9.50884 1.42155 -21.1977 1.42151 16.9785 26.6702 -21.1977 26.6702 -8.45073 GPRESSAVG: 3701000 -9.26509 1.2131 -21.0093 1.71415 16.996 26.5768 -21.5161 26.3288 -8.59614 TIMING: 3701000 CPU: 9661.69, 0.00266823/step Wall: 9661.69, 0.00266823/step, 4.66866 hours remaining, 211.511719 MB of memory in use. ENERGY: 3701000 624.6186 1875.2465 1749.0137 109.1562 -212467.0545 18181.5766 0.0000 0.0000 34386.0343 -155541.4086 298.2135 -189927.4429 -155454.3218 298.3697 -54.8310 -23.4489 561762.7250 -0.3270 -0.2884 PRESSURE: 3702000 16.8092 -33.2513 -127.389 -33.2511 -116.131 52.0142 -127.39 52.0151 -101.365 GPRESSURE: 3702000 10.6598 -22.5998 -88.8674 -72.6444 -58.4598 112.501 -123.674 81.6008 -54.7742 PRESSAVG: 3702000 -7.07269 -25.3571 -2.94205 -25.3571 15.3644 23.0118 -2.94203 23.0118 6.92446 GPRESSAVG: 3702000 -7.3628 -25.21 -3.01486 -25.2094 15.547 22.9274 -2.49149 23.1507 7.0205 TIMING: 3702000 CPU: 9664.25, 0.00255533/step Wall: 9664.25, 0.00255533/step, 4.47041 hours remaining, 211.511719 MB of memory in use. ENERGY: 3702000 626.1899 1758.5678 1757.1723 101.3727 -212753.0422 18318.8351 0.0000 0.0000 34528.5431 -155662.3614 299.4494 -190190.9045 -155568.1489 298.7819 -66.8954 -34.1914 561344.0936 5.0720 5.0682 PRESSURE: 3703000 47.1231 -31.7979 146.785 -31.7986 180.558 78.1317 146.784 78.1322 162.447 GPRESSURE: 3703000 110.678 13.1468 124.775 -97.5981 163.298 196.492 166.696 58.0979 204.862 PRESSAVG: 3703000 -0.485835 -24.3619 -34.8397 -24.3619 -18.8124 13.9361 -34.8396 13.9361 21.3161 GPRESSAVG: 3703000 -0.230513 -24.3364 -34.7543 -24.7311 -19.1505 13.8385 -35.3622 13.8979 21.4797 TIMING: 3703000 CPU: 9666.81, 0.00256597/step Wall: 9666.81, 0.00256597/step, 4.48831 hours remaining, 211.511719 MB of memory in use. ENERGY: 3703000 604.7689 1785.1356 1742.6901 94.8899 -212701.8616 18396.9420 0.0000 0.0000 34313.3585 -155764.0766 297.5832 -190077.4351 -155679.4748 298.6182 130.0427 159.6125 560229.2236 0.6726 0.6996 PRESSURE: 3704000 294.821 -126.049 -2.2099 -126.05 -49.6085 27.8588 -2.21053 27.8603 146.991 GPRESSURE: 3704000 296.246 -86.7559 -12.3961 -117.281 -4.18108 -34.4719 -6.75767 34.8273 201.723 PRESSAVG: 3704000 1.67579 -25.3039 35.8256 -25.3039 -46.5298 -28.9277 35.8256 -28.9277 45.7054 GPRESSAVG: 3704000 1.64584 -25.4583 35.8747 -25.6096 -46.2718 -28.9511 36.1275 -28.6517 45.8146 TIMING: 3704000 CPU: 9669.37, 0.00255759/step Wall: 9669.37, 0.00255759/step, 4.47294 hours remaining, 211.511719 MB of memory in use. ENERGY: 3704000 571.3871 1830.3901 1736.6117 103.6102 -212633.0529 18408.0690 0.0000 0.0000 34214.1622 -155768.8225 296.7230 -189982.9847 -155672.0885 298.3046 130.7345 164.5961 560385.8987 0.2838 0.3962 LDB: ============= START OF LOAD BALANCING ============== 9673.4 LDB: ============== END OF LOAD BALANCING =============== 9673.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9673.4 LDB: ============= START OF LOAD BALANCING ============== 9673.66 LDB: Largest compute 5796 load 0.024000 is 20.1% of average load 0.119168 LDB: Average compute 0.001340 is 1.1% of average load 0.119168 LDB: TIME 9673.66 LOAD: AVG 0.119168 MAX 0.157005 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.641 MB LDB: TIME 9673.66 LOAD: AVG 0.119168 MAX 0.157005 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: TIME 9673.66 LOAD: AVG 0.119168 MAX 0.157005 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9673.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9673.67 WRITING VELOCITIES TO RESTART FILE AT STEP 3705000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3705000 WRITING COORDINATES TO RESTART FILE AT STEP 3705000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3705000 6.19419 -19.0368 221.94 -19.0357 -98.8573 -104.217 221.939 -104.218 33.7217 GPRESSURE: 3705000 41.4219 48.4525 182.744 -42.8136 -82.5558 -44.3883 215.069 -142.155 77.8261 PRESSAVG: 3705000 8.71357 3.10111 -28.8669 3.10108 10.3049 15.5516 -28.8669 15.5516 -15.7864 GPRESSAVG: 3705000 8.76862 3.01166 -29.1485 3.1585 10.2396 15.8006 -28.8994 15.2908 -15.7354 TIMING: 3705000 CPU: 9671.97, 0.00260035/step Wall: 9671.97, 0.00260035/step, 4.547 hours remaining, 211.714844 MB of memory in use. ENERGY: 3705000 589.6757 1768.3931 1755.6035 97.6991 -212741.6182 18380.1380 0.0000 0.0000 34299.5174 -155850.5914 297.4632 -190150.1088 -155767.0713 298.1384 -19.6471 12.2307 561965.5365 1.0774 1.0910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3705000 PRESSURE: 3706000 -39.6546 -96.9133 13.5225 -96.9125 -94.4031 -113.396 13.5226 -113.396 12.4375 GPRESSURE: 3706000 -45.3325 -112.939 42.1521 -121.143 -21.8006 -57.2004 -11.2019 -94.4285 38.584 PRESSAVG: 3706000 -17.0119 17.5459 5.24724 17.5459 21.8184 8.50325 5.24725 8.50324 -2.65925 GPRESSAVG: 3706000 -17.0469 17.9773 5.4359 17.3469 21.8732 8.49154 5.19242 8.93231 -2.73605 TIMING: 3706000 CPU: 9674.53, 0.00255724/step Wall: 9674.53, 0.00255724/step, 4.47091 hours remaining, 211.714844 MB of memory in use. ENERGY: 3706000 602.7833 1816.4212 1740.2555 103.8664 -212318.3249 18227.7110 0.0000 0.0000 34332.7761 -155494.5115 297.7516 -189827.2876 -155397.7577 298.3513 -40.5401 -9.5164 562236.1557 0.7158 0.6967 PRESSURE: 3707000 108.294 -34.3761 -67.6708 -34.3755 14.4509 -0.518499 -67.6709 -0.517432 90.313 GPRESSURE: 3707000 139.53 -34.9244 -94.0405 -33.6262 80.7256 14.8719 -33.3554 2.54448 95.7214 PRESSAVG: 3707000 -7.88834 -26.0107 11.917 -26.0107 14.7525 -4.97015 11.917 -4.97014 -1.75053 GPRESSAVG: 3707000 -7.46335 -26.2879 11.4216 -25.6027 14.7384 -5.1092 12.2339 -5.27349 -2.0203 TIMING: 3707000 CPU: 9677.09, 0.00255853/step Wall: 9677.09, 0.00255853/step, 4.47245 hours remaining, 211.714844 MB of memory in use. ENERGY: 3707000 588.8730 1752.3790 1746.6724 114.3624 -212491.5280 18476.9828 0.0000 0.0000 34339.1884 -155473.0700 297.8072 -189812.2583 -155382.5293 298.4324 71.0193 105.3256 561738.6256 1.7045 1.7516 PRESSURE: 3708000 -142.966 -135.398 66.3287 -135.399 25.3543 32.3026 66.3283 32.3049 -4.12595 GPRESSURE: 3708000 -93.7442 -105.125 56.1267 -142.33 57.2876 68.2742 85.2396 -13.327 17.9343 PRESSAVG: 3708000 -27.7755 10.186 -20.4404 10.1861 -1.74521 -6.32587 -20.4404 -6.32584 12.4303 GPRESSAVG: 3708000 -27.9363 10.533 -20.0603 10.1868 -1.81628 -6.30456 -20.5551 -6.21202 12.6413 TIMING: 3708000 CPU: 9679.64, 0.00255652/step Wall: 9679.64, 0.00255652/step, 4.46824 hours remaining, 211.714844 MB of memory in use. ENERGY: 3708000 592.0528 1717.1969 1720.4900 115.2498 -212467.1897 18272.5095 0.0000 0.0000 34481.5914 -155568.0994 299.0422 -190049.6908 -155465.0906 298.6491 -40.5792 -6.1741 561917.6323 -5.6968 -5.7038 LDB: ============= START OF LOAD BALANCING ============== 9683.67 LDB: ============== END OF LOAD BALANCING =============== 9683.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9683.67 LDB: ============= START OF LOAD BALANCING ============== 9683.93 LDB: Largest compute 5796 load 0.022789 is 19.1% of average load 0.119105 LDB: Average compute 0.001341 is 1.1% of average load 0.119105 LDB: TIME 9683.93 LOAD: AVG 0.119105 MAX 0.161857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.086 MB LDB: TIME 9683.93 LOAD: AVG 0.119105 MAX 0.161857 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: TIME 9683.93 LOAD: AVG 0.119105 MAX 0.161857 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: ============== END OF LOAD BALANCING =============== 9683.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9683.94 PRESSURE: 3709000 262.276 -36.9186 -48.3706 -36.9189 156.926 -79.9463 -48.3705 -79.9476 -85.2121 GPRESSURE: 3709000 253.611 27.5485 -95.2488 -65.2938 215.411 -4.46835 -10.5267 -107.642 -31.2115 PRESSAVG: 3709000 -16.9254 2.03443 -2.95808 2.03446 -9.29585 -38.895 -2.95809 -38.8951 19.2042 GPRESSAVG: 3709000 -16.8995 1.93197 -2.71701 2.05507 -9.10771 -38.7115 -3.27221 -38.5453 18.9277 TIMING: 3709000 CPU: 9682.21, 0.00256814/step Wall: 9682.21, 0.00256814/step, 4.48782 hours remaining, 211.769531 MB of memory in use. ENERGY: 3709000 631.6419 1739.2880 1747.2637 106.7594 -212763.7707 18593.2610 0.0000 0.0000 34377.6874 -155567.8692 298.1411 -189945.5567 -155480.1930 298.7693 111.3300 145.9370 561658.3694 -2.3390 -2.3598 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3710000 WRITING COORDINATES TO RESTART FILE AT STEP 3710000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3710000 -225.282 12.2256 8.54806 12.2251 -281.781 -34.2465 8.54719 -34.2467 -343.97 GPRESSURE: 3710000 -223.623 68.5427 17.2676 -32.1377 -212.739 -40.0289 -17.1785 -65.5253 -320.372 PRESSAVG: 3710000 -11.2331 35.99 19.2057 35.99 -9.08543 -6.90145 19.2057 -6.90147 9.45953 GPRESSAVG: 3710000 -11.3232 35.6917 18.7525 36.2625 -9.31852 -7.16149 19.5049 -7.13025 9.81645 TIMING: 3710000 CPU: 9684.79, 0.00258017/step Wall: 9684.79, 0.00258017/step, 4.50813 hours remaining, 211.769531 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: 3710000 607.3827 1781.1218 1753.1670 90.7118 -211905.1673 17795.7177 0.0000 0.0000 34301.8152 -155575.2510 297.4831 -189877.0662 -155483.8942 298.6107 -283.6779 -252.2449 562698.4698 -3.6197 -3.6084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3710000 WRITING VELOCITIES TO RESTART FILE AT STEP 3710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3711000 -16.4838 50.231 188.196 50.2308 58.8111 -116.307 188.196 -116.306 48.0009 GPRESSURE: 3711000 -22.217 52.4423 179.667 27.4641 112.522 -22.7935 161.228 -132.551 92.4739 PRESSAVG: 3711000 -5.7229 14.3661 -1.24285 14.366 8.08244 1.76261 -1.24285 1.76265 13.5526 GPRESSAVG: 3711000 -5.87983 14.1495 -1.02222 14.1407 8.50605 1.79367 -1.51089 1.44756 13.4545 TIMING: 3711000 CPU: 9687.36, 0.00256618/step Wall: 9687.36, 0.00256618/step, 4.48297 hours remaining, 211.769531 MB of memory in use. ENERGY: 3711000 601.7155 1732.1713 1752.8063 96.5718 -212742.2781 18451.3337 0.0000 0.0000 34617.4667 -155490.2128 300.2206 -190107.6794 -155386.8368 299.2157 30.1094 60.9265 563252.3247 5.3041 5.3603 PRESSURE: 3712000 -248.845 49.3387 128.649 49.3392 -156.144 31.9899 128.648 31.9891 4.35904 GPRESSURE: 3712000 -139.298 77.1629 129.28 75.1115 -161.644 -6.53566 113.982 29.1308 -0.330973 PRESSAVG: 3712000 -6.16224 -2.32814 7.62649 -2.32817 -7.64928 -1.897 7.62654 -1.89708 23.4865 GPRESSAVG: 3712000 -6.02219 -1.96992 7.42353 -2.84475 -8.02046 -2.42506 7.70119 -1.17524 23.8501 TIMING: 3712000 CPU: 9689.92, 0.00256243/step Wall: 9689.92, 0.00256243/step, 4.47571 hours remaining, 211.769531 MB of memory in use. ENERGY: 3712000 654.5555 1809.9788 1741.9590 111.4412 -212455.9513 18229.5337 0.0000 0.0000 34729.6281 -155178.8551 301.1933 -189908.4832 -155091.8636 299.6776 -133.5433 -100.4243 564077.0421 3.2250 3.2691 LDB: ============= START OF LOAD BALANCING ============== 9693.95 LDB: ============== END OF LOAD BALANCING =============== 9693.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9693.95 LDB: ============= START OF LOAD BALANCING ============== 9694.21 LDB: Largest compute 5796 load 0.023488 is 19.7% of average load 0.119174 LDB: Average compute 0.001334 is 1.1% of average load 0.119174 LDB: TIME 9694.22 LOAD: AVG 0.119174 MAX 0.164148 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 9694.22 LOAD: AVG 0.119174 MAX 0.164148 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.238 MB LDB: TIME 9694.22 LOAD: AVG 0.119174 MAX 0.164148 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9694.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9694.22 PRESSURE: 3713000 -69.9604 189.497 -132.951 189.497 -192.548 -15.0343 -132.951 -15.0314 43.1996 GPRESSURE: 3713000 -30.4651 191.002 -111.463 181.686 -150.88 -40.0719 -88.6935 8.41724 62.0247 PRESSAVG: 3713000 -36.7592 1.10356 4.7999 1.10354 6.49192 9.32066 4.79988 9.32063 13.5494 GPRESSAVG: 3713000 -37.0052 1.22672 5.485 1.44568 6.87398 9.11464 4.67221 9.17779 13.4215 TIMING: 3713000 CPU: 9692.49, 0.00257553/step Wall: 9692.49, 0.00257553/step, 4.49788 hours remaining, 210.234375 MB of memory in use. ENERGY: 3713000 647.6305 1755.3649 1745.5290 100.5158 -211808.5721 18172.6571 0.0000 0.0000 34485.9585 -154900.9163 299.0801 -189386.8748 -154802.2705 299.9594 -73.1030 -39.7736 562457.3413 -5.5726 -5.5699 PRESSURE: 3714000 -49.5911 92.872 13.6666 92.8711 200.962 -209.198 13.6668 -209.197 67.2833 GPRESSURE: 3714000 -13.7577 103.022 -3.0717 103.91 243.052 -185.036 -27.4066 -215.621 77.024 PRESSAVG: 3714000 13.1114 3.31971 15.3061 3.3197 13.632 6.65683 15.3061 6.65683 -25.7658 GPRESSAVG: 3714000 13.1952 3.12088 15.0423 3.21877 13.274 7.0514 15.6677 6.37095 -25.6561 TIMING: 3714000 CPU: 9695.05, 0.00255268/step Wall: 9695.05, 0.00255268/step, 4.45726 hours remaining, 210.234375 MB of memory in use. ENERGY: 3714000 598.7566 1807.0930 1725.4637 94.6199 -212691.5529 18313.5688 0.0000 0.0000 34757.4656 -155394.5853 301.4348 -190152.0509 -155299.9677 300.1933 72.8847 102.1061 560483.3960 0.3259 0.2710 PRESSURE: 3715000 -29.022 36.2885 56.8536 36.2893 -220.591 -0.30416 56.8551 -0.304745 6.26401 GPRESSURE: 3715000 -30.622 71.3622 141.865 48.6702 -165.801 -99.4982 71.7624 53.1871 49.8704 PRESSAVG: 3715000 -10.445 -23.2137 9.02157 -23.2137 -7.58558 -27.875 9.02155 -27.875 32.4011 GPRESSAVG: 3715000 -10.2431 -23.3946 9.04305 -23.4389 -7.6165 -28.4772 8.99048 -27.3408 32.1909 TIMING: 3715000 CPU: 9697.6, 0.00255773/step Wall: 9697.6, 0.00255773/step, 4.46537 hours remaining, 210.234375 MB of memory in use. ENERGY: 3715000 617.0940 1799.8608 1767.4610 109.6781 -212256.7520 18171.5454 0.0000 0.0000 34261.8781 -155529.2347 297.1368 -189791.1128 -155437.6561 298.8815 -81.1164 -48.8507 561336.2829 4.7902 4.7771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3715000 WRITING COORDINATES TO DCD FILE MD.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 157.381 -28.5969 -49.7704 -28.5958 -25.3164 7.67364 -49.7709 7.67415 -167.285 GPRESSURE: 3716000 154.072 75.149 0.638532 -34.579 4.10505 -1.88011 -68.1347 4.20047 -98.179 PRESSAVG: 3716000 12.0698 15.4546 37.9447 15.4546 14.5085 -4.55096 37.9447 -4.55093 -14.2356 GPRESSAVG: 3716000 11.9909 15.773 37.8056 15.7796 14.6726 -4.06292 37.8439 -5.04358 -14.1926 TIMING: 3716000 CPU: 9700.23, 0.00262606/step Wall: 9700.23, 0.00262606/step, 4.58393 hours remaining, 210.234375 MB of memory in use. ENERGY: 3716000 605.0203 1767.1095 1738.5098 106.3329 -212393.4524 18439.3922 0.0000 0.0000 34328.9992 -155408.0885 297.7189 -189737.0877 -155317.7605 298.9605 -11.7399 19.9993 564017.2999 4.1142 4.1570 LDB: ============= START OF LOAD BALANCING ============== 9704.27 LDB: ============== END OF LOAD BALANCING =============== 9704.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9704.27 LDB: ============= START OF LOAD BALANCING ============== 9704.52 LDB: Largest compute 5796 load 0.022726 is 19.1% of average load 0.119179 LDB: Average compute 0.001337 is 1.1% of average load 0.119179 LDB: TIME 9704.53 LOAD: AVG 0.119179 MAX 0.162062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 9704.53 LOAD: AVG 0.119179 MAX 0.162062 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: TIME 9704.53 LOAD: AVG 0.119179 MAX 0.162062 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9704.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9704.53 PRESSURE: 3717000 -42.0817 117.734 0.273352 117.734 -202.008 -35.7025 0.27431 -35.7019 140.359 GPRESSURE: 3717000 36.6951 110.696 -4.43648 96.4937 -189.835 -17.1542 52.3015 -95.6007 145.349 PRESSAVG: 3717000 35.8329 -3.68815 -10.6224 -3.68814 -7.43123 27.4984 -10.6224 27.4984 -21.4422 GPRESSAVG: 3717000 36.0927 -4.05761 -10.9698 -3.51566 -7.57261 27.4031 -10.1379 27.4654 -21.5908 TIMING: 3717000 CPU: 9702.81, 0.00257546/step Wall: 9702.81, 0.00257546/step, 4.4949 hours remaining, 210.746094 MB of memory in use. ENERGY: 3717000 581.7028 1722.3579 1730.5529 97.9938 -212170.6576 18209.4569 0.0000 0.0000 34347.2444 -155481.3490 297.8771 -189828.5934 -155392.5784 298.9795 -34.5771 -2.5970 561609.4663 2.3198 2.3097 PRESSURE: 3718000 -84.8707 -10.6058 -151.982 -10.6063 -237.008 -37.976 -151.982 -37.9781 -162.568 GPRESSURE: 3718000 -15.3803 19.068 -226.325 -88.6582 -198.99 -13.5725 -63.0451 -31.0278 -169.864 PRESSAVG: 3718000 1.79299 22.8861 -13.0587 22.8861 -14.0064 24.4184 -13.0587 24.4184 4.68763 GPRESSAVG: 3718000 1.79245 23.4578 -12.6924 22.4131 -14.2293 24.6202 -13.7019 24.8347 4.65596 TIMING: 3718000 CPU: 9705.37, 0.00256544/step Wall: 9705.37, 0.00256544/step, 4.47669 hours remaining, 210.746094 MB of memory in use. ENERGY: 3718000 636.4431 1804.2026 1774.1302 103.0431 -212362.0013 18131.0359 0.0000 0.0000 34580.3072 -155332.8391 299.8984 -189913.1462 -155244.0733 299.5510 -161.4823 -128.0780 562345.2191 -2.5086 -2.5936 PRESSURE: 3719000 -145.387 52.061 72.3934 52.0606 303.985 -70.0835 72.3948 -70.0841 -43.2644 GPRESSURE: 3719000 -41.1334 113.047 21.9758 34.7394 264.342 -60.5329 119.934 -72.9665 -5.80308 PRESSAVG: 3719000 11.9236 -18.2287 14.4722 -18.2287 22.288 44.3201 14.4722 44.3201 -5.69705 GPRESSAVG: 3719000 11.9049 -18.5989 14.5259 -17.9161 22.3015 44.4928 14.6671 44.3575 -5.67697 TIMING: 3719000 CPU: 9707.94, 0.00256534/step Wall: 9707.94, 0.00256534/step, 4.4758 hours remaining, 210.746094 MB of memory in use. ENERGY: 3719000 598.7581 1835.1546 1739.5572 91.6635 -212349.1736 18215.1274 0.0000 0.0000 34509.3482 -155359.5645 299.2830 -189868.9127 -155264.5200 299.4092 38.4443 72.4686 561083.5800 9.5049 9.5098 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 3720000 -276.284 -132.737 14.5348 -132.737 -240.953 -126.035 14.5361 -126.035 -92.5863 GPRESSURE: 3720000 -188.638 -54.5762 23.1565 -151.205 -259.647 -133.469 36.8611 -163.814 -59.6925 PRESSAVG: 3720000 -23.1411 -8.8293 42.6518 -8.82933 -17.3663 3.95098 42.6518 3.95106 32.2156 GPRESSAVG: 3720000 -23.3207 -8.73779 42.3732 -8.96677 -17.1881 3.71062 42.6753 3.70815 32.3632 TIMING: 3720000 CPU: 9712.58, 0.00464011/step Wall: 9712.58, 0.00464011/step, 8.09441 hours remaining, 210.746094 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: 3720000 613.5125 1804.6921 1743.7985 101.2376 -211980.8100 18090.3581 0.0000 0.0000 34516.9222 -155110.2890 299.3486 -189627.2112 -155015.5726 299.4056 -203.2746 -169.3257 562341.4272 -2.7639 -2.7152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3720000 LDB: ============= START OF LOAD BALANCING ============== 9716.62 LDB: ============== END OF LOAD BALANCING =============== 9716.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9716.62 LDB: ============= START OF LOAD BALANCING ============== 9716.88 LDB: Largest compute 5796 load 0.023488 is 19.7% of average load 0.119146 LDB: Average compute 0.001335 is 1.1% of average load 0.119146 LDB: TIME 9716.88 LOAD: AVG 0.119146 MAX 0.161631 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 9716.88 LOAD: AVG 0.119146 MAX 0.161631 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 9716.88 LOAD: AVG 0.119146 MAX 0.161631 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: ============== END OF LOAD BALANCING =============== 9716.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9716.89 PRESSURE: 3721000 -120.288 -108.67 5.64079 -108.671 97.1167 95.5299 5.64033 95.5302 13.8406 GPRESSURE: 3721000 -47.6825 -66.8583 51.9116 -37.4701 179.177 47.9974 -40.1087 130.442 -47.6415 PRESSAVG: 3721000 -26.86 7.99893 14.7765 7.99892 -14.0949 28.045 14.7764 28.045 19.5465 GPRESSAVG: 3721000 -26.6692 7.98761 14.5835 7.77263 -14.2682 28.3293 15.1386 28.1269 19.5813 TIMING: 3721000 CPU: 9715.16, 0.00258086/step Wall: 9715.16, 0.00258086/step, 4.50146 hours remaining, 210.746094 MB of memory in use. ENERGY: 3721000 606.2920 1754.3972 1739.3729 95.7564 -212088.7152 18053.0388 0.0000 0.0000 34647.1899 -155192.6680 300.4784 -189839.8579 -155097.2725 299.2797 -3.1101 27.9509 560247.1558 -7.1361 -7.1187 PRESSURE: 3722000 -6.11872 -150.189 -57.047 -150.19 -92.8455 -75.911 -57.0468 -75.9124 -147.746 GPRESSURE: 3722000 31.1515 -121.565 -56.2874 -92.835 -43.2017 -24.2019 -114.497 -68.0465 -129.234 PRESSAVG: 3722000 -9.13255 -1.98278 -0.928986 -1.98277 -20.4493 -2.3417 -0.928951 -2.34175 23.188 GPRESSAVG: 3722000 -9.12493 -1.78369 -0.473372 -1.96602 -20.4727 -2.45804 -1.19946 -2.12063 23.1427 TIMING: 3722000 CPU: 9717.73, 0.00256874/step Wall: 9717.73, 0.00256874/step, 4.47959 hours remaining, 210.746094 MB of memory in use. ENERGY: 3722000 621.4418 1770.9490 1732.2397 107.4700 -211910.8452 18183.6605 0.0000 0.0000 34388.5087 -155106.5755 298.2350 -189495.0842 -155017.8658 299.6805 -82.2367 -47.0949 562141.5865 -2.1313 -2.1516 PRESSURE: 3723000 86.7691 15.1453 -184.346 15.1449 -204.042 70.0389 -184.346 70.0377 -39.0446 GPRESSURE: 3723000 71.751 51.242 -213.075 -22.8408 -139.735 77.4547 -187.614 89.3024 8.42663 PRESSAVG: 3723000 10.6097 -11.9514 -9.72467 -11.9515 -18.7296 -0.851697 -9.72463 -0.851729 17.5866 GPRESSAVG: 3723000 10.5193 -11.8385 -9.96662 -11.511 -18.4567 -0.782129 -9.48626 -1.20454 17.5104 TIMING: 3723000 CPU: 9720.29, 0.00256352/step Wall: 9720.29, 0.00256352/step, 4.46977 hours remaining, 210.746094 MB of memory in use. ENERGY: 3723000 593.7841 1755.9208 1753.6796 108.1816 -212274.2250 18189.4032 0.0000 0.0000 34383.7757 -155489.4800 298.1939 -189873.2558 -155396.1205 299.1171 -52.1059 -19.8525 562131.9646 3.1556 3.1910 PRESSURE: 3724000 -160.41 -33.4426 -59.9611 -33.4418 94.6415 -18.8809 -59.9615 -18.8805 -135.198 GPRESSURE: 3724000 -145.508 121.197 -106.31 -129.161 118.914 24.278 -7.1941 -48.619 -64.8654 PRESSAVG: 3724000 10.8294 2.85445 -9.55252 2.85449 -5.34685 -14.9058 -9.5525 -14.9058 -1.5521 GPRESSAVG: 3724000 10.4837 2.59574 -9.58767 2.47059 -5.45943 -14.6221 -9.97987 -15.0941 -1.23308 TIMING: 3724000 CPU: 9722.85, 0.00256348/step Wall: 9722.85, 0.00256348/step, 4.46899 hours remaining, 210.746094 MB of memory in use. ENERGY: 3724000 592.5378 1774.7207 1738.7647 99.3179 -212020.0062 18058.9543 0.0000 0.0000 34501.3671 -155254.3438 299.2137 -189755.7108 -155158.6547 298.9881 -66.9890 -30.4863 561928.3935 1.3102 1.2637 LDB: ============= START OF LOAD BALANCING ============== 9726.89 LDB: ============== END OF LOAD BALANCING =============== 9726.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9726.89 LDB: ============= START OF LOAD BALANCING ============== 9727.15 LDB: Largest compute 5796 load 0.022725 is 19.1% of average load 0.119172 LDB: Average compute 0.001334 is 1.1% of average load 0.119172 LDB: TIME 9727.15 LOAD: AVG 0.119172 MAX 0.163287 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 9727.15 LOAD: AVG 0.119172 MAX 0.163287 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 9727.15 LOAD: AVG 0.119172 MAX 0.163287 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9727.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9727.16 PRESSURE: 3725000 74.1717 -96.4043 -39.599 -96.4045 -71.2524 2.93381 -39.5987 2.93395 -48.6064 GPRESSURE: 3725000 81.3957 -154.66 -126.442 -37.5147 -23.9225 48.4098 -79.9908 -45.9488 -0.677816 PRESSAVG: 3725000 -5.73858 -10.4187 6.99176 -10.4186 -4.95115 10.7221 6.9918 10.722 13.4818 GPRESSAVG: 3725000 -5.54326 -10.5615 7.0571 -10.0301 -4.91197 10.8531 6.7629 10.9466 13.2156 TIMING: 3725000 CPU: 9725.43, 0.00257316/step Wall: 9725.43, 0.00257316/step, 4.48517 hours remaining, 209.519531 MB of memory in use. ENERGY: 3725000 624.0460 1767.4761 1746.8488 95.4234 -211888.0397 17969.7538 0.0000 0.0000 34730.8557 -154953.6359 301.2040 -189684.4916 -154865.5826 299.9283 -15.2290 18.9318 560594.4465 0.9307 0.9201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3725000 WRITING COORDINATES TO DCD FILE MD.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 -71.7027 -229.688 -19.7121 -229.688 364.059 7.30555 -19.7131 7.3065 -102.284 GPRESSURE: 3726000 -75.5317 -149.466 -19.6593 -262.071 453.279 24.3638 -49.4789 20.4878 -98.8055 PRESSAVG: 3726000 13.0428 -5.05892 21.1142 -5.05893 -32.9434 0.104417 21.1142 0.104419 25.6835 GPRESSAVG: 3726000 13.0579 -4.45172 21.0414 -5.28983 -32.9958 -0.165771 21.5683 0.16774 25.8801 TIMING: 3726000 CPU: 9728.01, 0.00258287/step Wall: 9728.01, 0.00258287/step, 4.50137 hours remaining, 209.519531 MB of memory in use. ENERGY: 3726000 612.8721 1861.3701 1708.4420 101.6599 -212197.1806 18336.5406 0.0000 0.0000 34454.1441 -155122.1518 298.8042 -189576.2960 -155031.9448 300.5680 63.3576 92.9805 561330.0625 1.9276 1.9807 PRESSURE: 3727000 62.1242 -85.1126 -64.7357 -85.113 -129.797 238.179 -64.7348 238.178 -17.6648 GPRESSURE: 3727000 102.159 13.9606 -120.994 -139.103 -99.8305 178.302 -35.6748 279.192 18.2347 PRESSAVG: 3727000 -4.3137 -0.609703 11.6259 -0.609669 3.24748 14.0098 11.6259 14.0098 24.5631 GPRESSAVG: 3727000 -4.17321 -0.992327 11.8943 -0.436182 3.19958 13.7649 11.2076 14.5375 24.4452 TIMING: 3727000 CPU: 9730.57, 0.00256308/step Wall: 9730.57, 0.00256308/step, 4.46616 hours remaining, 209.519531 MB of memory in use. ENERGY: 3727000 597.8353 1814.0200 1724.7306 92.2905 -212582.4296 18314.8237 0.0000 0.0000 34468.9682 -155569.7613 298.9328 -190038.7295 -155480.7206 299.1195 -28.4459 6.8542 560957.0130 7.8323 7.8238 PRESSURE: 3728000 37.1572 115.176 27.7863 115.176 188.881 11.9046 27.7858 11.9034 15.3376 GPRESSURE: 3728000 13.597 118.512 30.3223 34.5983 202.72 -44.6038 32.6484 66.9221 135.234 PRESSAVG: 3728000 17.8683 -37.3096 -2.95721 -37.3096 9.80553 4.15928 -2.95724 4.15929 -27.4142 GPRESSAVG: 3728000 17.7472 -37.4076 -3.0797 -37.4366 10.0871 4.23221 -2.45303 3.35821 -27.745 TIMING: 3728000 CPU: 9733.13, 0.00255797/step Wall: 9733.13, 0.00255797/step, 4.45655 hours remaining, 209.519531 MB of memory in use. ENERGY: 3728000 615.4164 1802.2725 1727.6708 102.7071 -212683.2007 18359.4518 0.0000 0.0000 34679.9212 -155395.7609 300.7623 -190075.6821 -155293.8486 298.9703 80.4586 117.1835 558854.2610 0.0865 0.0298 LDB: ============= START OF LOAD BALANCING ============== 9737.17 LDB: ============== END OF LOAD BALANCING =============== 9737.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9737.17 LDB: ============= START OF LOAD BALANCING ============== 9737.43 LDB: Largest compute 5796 load 0.024193 is 20.3% of average load 0.119174 LDB: Average compute 0.001336 is 1.1% of average load 0.119174 LDB: TIME 9737.43 LOAD: AVG 0.119174 MAX 0.164679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.086 MB LDB: TIME 9737.43 LOAD: AVG 0.119174 MAX 0.164679 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.086 MB LDB: TIME 9737.43 LOAD: AVG 0.119174 MAX 0.164679 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.086 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9737.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9737.44 PRESSURE: 3729000 274.896 -13.066 187.405 -13.0665 -6.73807 -25.0368 187.406 -25.0372 26.7147 GPRESSURE: 3729000 278.121 46.6509 140.663 25.9961 5.87668 68.7117 168.642 -78.7821 113.264 PRESSAVG: 3729000 13.5378 4.61015 15.089 4.61015 0.088853 4.66368 15.089 4.66368 -0.538622 GPRESSAVG: 3729000 13.6418 4.34326 15.3265 4.88348 -0.16213 4.74437 14.8292 5.25901 -0.234915 TIMING: 3729000 CPU: 9735.71, 0.0025809/step Wall: 9735.71, 0.0025809/step, 4.49578 hours remaining, 211.054688 MB of memory in use. ENERGY: 3729000 607.3316 1812.8789 1760.5905 114.2931 -212317.4089 18358.7167 0.0000 0.0000 34575.7847 -155087.8134 299.8591 -189663.5981 -154999.8541 299.8760 98.2910 132.4205 560590.8259 4.3627 4.4149 PRESSURE: 3730000 67.5032 149.449 -118.142 149.449 42.4148 147.587 -118.143 147.589 154.6 GPRESSURE: 3730000 88.1844 152.013 -189.004 142.584 127.155 158.232 -75.0122 124.53 155.86 PRESSAVG: 3730000 12.875 3.15086 -20.6086 3.15083 28.36 3.02477 -20.6087 3.02483 -23.0789 GPRESSAVG: 3730000 12.9458 3.21064 -20.7115 2.68021 28.4902 2.76865 -20.7202 3.01392 -23.2626 TIMING: 3730000 CPU: 9738.28, 0.00256746/step Wall: 9738.28, 0.00256746/step, 4.47167 hours remaining, 211.054688 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: 3730000 593.8337 1795.1161 1761.8306 105.5506 -212132.8237 18382.6210 0.0000 0.0000 34671.1697 -154822.7020 300.6864 -189493.8717 -154728.8353 300.4637 88.1728 123.7330 562231.4885 6.0520 6.0578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3730000 WRITING VELOCITIES TO RESTART FILE AT STEP 3730000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3730000 WRITING COORDINATES TO RESTART FILE AT STEP 3730000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3731000 -77.6401 43.1437 40.0863 43.1427 -141.725 -48.0969 40.0876 -48.0969 -59.5858 GPRESSURE: 3731000 -54.1607 -44.2434 20.932 143.266 -71.8916 -70.9863 19.4086 -112.79 -56.3475 PRESSAVG: 3731000 9.74868 -4.22857 10.8412 -4.22859 7.04602 -11.7597 10.8412 -11.7597 -7.62795 GPRESSAVG: 3731000 9.67697 -3.92075 10.7633 -3.81665 7.09445 -11.0122 10.7393 -11.821 -7.74795 TIMING: 3731000 CPU: 9741.16, 0.00287619/step Wall: 9741.16, 0.00287619/step, 5.00857 hours remaining, 211.054688 MB of memory in use. ENERGY: 3731000 622.4963 1785.4120 1755.0067 110.7327 -212119.6931 18123.3741 0.0000 0.0000 34730.9006 -154991.7708 301.2044 -189722.6714 -154902.7050 300.3227 -92.9837 -60.7999 562003.1002 3.0556 3.0078 PRESSURE: 3732000 120.924 60.6395 70.8717 60.6403 -249.404 58.8951 70.8713 58.8952 90.9997 GPRESSURE: 3732000 159.195 -49.5126 86.1825 84.4283 -184.096 47.8575 36.6774 63.5537 94.4041 PRESSAVG: 3732000 -17.4954 -14.5529 1.67577 -14.553 17.76 44.4893 1.67583 44.4893 5.24811 GPRESSAVG: 3732000 -17.4078 -14.5415 1.34627 -14.6774 17.5248 44.1124 2.00884 44.4043 5.14014 TIMING: 3732000 CPU: 9743.72, 0.0025637/step Wall: 9743.72, 0.0025637/step, 4.46369 hours remaining, 211.054688 MB of memory in use. ENERGY: 3732000 579.1340 1764.8957 1758.8008 90.5669 -212193.3904 18179.1587 0.0000 0.0000 34499.3131 -155321.5212 299.1959 -189820.8343 -155230.1762 299.9175 -12.4934 23.1676 561531.9833 1.8376 1.7524 LDB: ============= START OF LOAD BALANCING ============== 9747.76 LDB: ============== END OF LOAD BALANCING =============== 9747.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9747.76 LDB: ============= START OF LOAD BALANCING ============== 9748.01 LDB: Largest compute 5796 load 0.024100 is 20.2% of average load 0.119080 LDB: Average compute 0.001331 is 1.1% of average load 0.119080 LDB: TIME 9748.02 LOAD: AVG 0.11908 MAX 0.163438 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.52 MB LDB: TIME 9748.02 LOAD: AVG 0.11908 MAX 0.163438 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.52 MB LDB: TIME 9748.02 LOAD: AVG 0.11908 MAX 0.163438 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9748.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9748.02 PRESSURE: 3733000 -132.317 88.2532 -49.9426 88.2544 -36.3123 -154.881 -49.9433 -154.882 -274.581 GPRESSURE: 3733000 -68.4199 117.959 -26.4187 95.4342 -36.8932 -109.499 -157.001 -135.976 -239.841 PRESSAVG: 3733000 30.4716 4.21523 -8.50577 4.21524 11.3428 -10.6733 -8.50573 -10.6733 -25.8465 GPRESSAVG: 3733000 30.3945 3.72984 -8.34893 4.42882 11.4669 -10.287 -8.77538 -10.8532 -25.8621 TIMING: 3733000 CPU: 9746.29, 0.00257486/step Wall: 9746.29, 0.00257486/step, 4.4824 hours remaining, 212.796875 MB of memory in use. ENERGY: 3733000 615.6557 1744.4723 1756.9189 108.4639 -212185.8420 18020.6447 0.0000 0.0000 34678.3325 -155261.3539 300.7485 -189939.6864 -155172.1596 299.7080 -147.7365 -115.0514 562295.5762 5.3227 5.3331 PRESSURE: 3734000 -198.843 14.0012 74.81 14.0009 -189.756 -105.164 74.8097 -105.164 -219.035 GPRESSURE: 3734000 -166.498 -8.38049 50.9083 10.6974 -187.562 30.5719 52.871 -119.79 -157.728 PRESSAVG: 3734000 -11.0124 17.8534 -3.98701 17.8534 13.1715 -2.60449 -3.98697 -2.60449 -16.0086 GPRESSAVG: 3734000 -10.8047 17.8188 -3.96089 17.5365 13.391 -2.64793 -3.73101 -2.46735 -16.28 TIMING: 3734000 CPU: 9748.86, 0.00256379/step Wall: 9748.86, 0.00256379/step, 4.46242 hours remaining, 212.796875 MB of memory in use. ENERGY: 3734000 617.9459 1817.8307 1765.1794 98.0838 -212296.7386 18016.5572 0.0000 0.0000 34442.0254 -155539.1163 298.6991 -189981.1416 -155442.2864 299.2265 -202.5445 -170.5958 561266.2936 -4.6165 -4.5646 PRESSURE: 3735000 -274.132 -83.078 93.9551 -83.0782 48.0594 -21.535 93.9553 -21.5336 -172.629 GPRESSURE: 3735000 -172.586 -71.7588 82.4087 -78.4012 32.0465 -29.9535 53.2658 -12.4761 -163.901 PRESSAVG: 3735000 -36.6472 -27.6312 1.56058 -27.6312 51.0073 -23.5952 1.56058 -23.5952 11.2631 GPRESSAVG: 3735000 -36.848 -27.7144 1.63887 -27.3987 50.8949 -23.8228 1.35995 -23.3466 11.6046 TIMING: 3735000 CPU: 9751.43, 0.00256841/step Wall: 9751.43, 0.00256841/step, 4.46975 hours remaining, 212.796875 MB of memory in use. ENERGY: 3735000 599.3403 1828.0655 1758.8901 92.9627 -212600.5792 18282.9238 0.0000 0.0000 34191.7116 -155846.6852 296.5283 -190038.3968 -155754.5970 298.2711 -132.9006 -101.4801 562826.6342 8.5411 8.5505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3735000 WRITING VELOCITIES TO RESTART FILE AT STEP 3735000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3735000 WRITING COORDINATES TO RESTART FILE AT STEP 3735000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3736000 -191.134 -145.938 136.929 -145.939 -361.124 -15.9768 136.929 -15.9776 -564.925 GPRESSURE: 3736000 -166.228 -199.747 90.9137 -25.5191 -364.768 -52.6468 97.8324 0.60213 -494.713 PRESSAVG: 3736000 -12.4693 -7.86015 28.5769 -7.86017 -0.0893677 -10.2852 28.5769 -10.2853 -1.96535 GPRESSAVG: 3736000 -12.4287 -7.64336 28.6936 -8.11335 -0.0188868 -10.5984 28.389 -10.2753 -1.96483 TIMING: 3736000 CPU: 9754.02, 0.00259668/step Wall: 9754.02, 0.00259668/step, 4.51822 hours remaining, 212.796875 MB of memory in use. ENERGY: 3736000 634.9519 1741.2014 1746.1170 102.5516 -212035.8826 17741.8276 0.0000 0.0000 34451.4047 -155617.8284 298.7804 -190069.2331 -155523.8263 298.2370 -372.3945 -341.9029 561762.2789 -4.8413 -4.8042 LDB: ============= START OF LOAD BALANCING ============== 9758.06 LDB: ============== END OF LOAD BALANCING =============== 9758.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9758.06 LDB: ============= START OF LOAD BALANCING ============== 9758.32 LDB: Largest compute 5796 load 0.024294 is 20.4% of average load 0.119194 LDB: Average compute 0.001337 is 1.1% of average load 0.119194 LDB: TIME 9758.32 LOAD: AVG 0.119194 MAX 0.163517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.855 MB LDB: TIME 9758.32 LOAD: AVG 0.119194 MAX 0.163517 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: TIME 9758.32 LOAD: AVG 0.119194 MAX 0.163517 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: ============== END OF LOAD BALANCING =============== 9758.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9758.33 PRESSURE: 3737000 169.202 57.8618 37.7676 57.8629 -93.1242 -25.0234 37.7689 -25.0244 -24.7721 GPRESSURE: 3737000 219.343 30.5029 26.7365 -12.8699 -76.0351 -30.311 61.165 -25.453 -5.48895 PRESSAVG: 3737000 12.3752 -2.99285 12.7204 -2.99286 -13.1604 24.8289 12.7204 24.8289 1.84862 GPRESSAVG: 3737000 12.6377 -2.77439 12.3079 -3.65882 -13.1781 24.6698 13.1801 24.9389 1.92379 TIMING: 3737000 CPU: 9756.6, 0.00258108/step Wall: 9756.6, 0.00258108/step, 4.49036 hours remaining, 212.335938 MB of memory in use. ENERGY: 3737000 633.6041 1806.3899 1751.8414 95.9730 -212363.3817 18187.4159 0.0000 0.0000 34368.7614 -155519.3961 298.0637 -189888.1574 -155428.8189 298.5229 17.1019 45.9398 562203.8753 0.3545 0.4611 PRESSURE: 3738000 18.2948 16.161 68.6322 16.1612 92.7216 -17.5847 68.6314 -17.5846 -63.497 GPRESSURE: 3738000 3.402 8.0368 -9.70414 61.1643 191.693 15.0514 61.2406 -3.60528 -56.8677 PRESSAVG: 3738000 30.9873 -8.88395 2.94891 -8.88391 -3.4343 5.01416 2.9489 5.01414 -39.2668 GPRESSAVG: 3738000 30.5667 -9.24448 3.1221 -8.29454 -3.05925 5.52142 2.91932 4.52718 -39.1429 TIMING: 3738000 CPU: 9759.17, 0.00256604/step Wall: 9759.17, 0.00256604/step, 4.46349 hours remaining, 212.335938 MB of memory in use. ENERGY: 3738000 598.7587 1791.2443 1758.7099 103.9713 -212443.2845 18241.0570 0.0000 0.0000 34535.4217 -155414.1217 299.5091 -189949.5433 -155321.4202 298.7908 15.8398 46.0756 562016.5385 -3.9046 -3.8785 PRESSURE: 3739000 251.105 17.3116 142.792 17.3133 94.9827 -9.5033 142.791 -9.50455 225.878 GPRESSURE: 3739000 307.146 85.7599 149.496 31.8435 134.7 -88.8746 109.63 16.8273 234.528 PRESSAVG: 3739000 7.5439 10.2861 6.18551 10.2861 19.3273 -7.93876 6.18553 -7.93878 -18.3658 GPRESSAVG: 3739000 8.07271 10.5326 5.963 10.4584 19.1217 -8.33985 6.35956 -7.80897 -18.3968 TIMING: 3739000 CPU: 9761.73, 0.00256382/step Wall: 9761.73, 0.00256382/step, 4.45892 hours remaining, 212.335938 MB of memory in use. ENERGY: 3739000 590.1638 1801.2079 1740.5287 98.2149 -213128.6434 18835.2826 0.0000 0.0000 34638.4005 -155424.8449 300.4022 -190063.2454 -155334.3396 299.4374 190.6550 225.4580 561878.4163 2.8351 2.9325 PRESSURE: 3740000 29.3 87.6073 -125.739 87.6077 132.027 22.2028 -125.74 22.2007 -50.2203 GPRESSURE: 3740000 27.8548 85.2459 -176.715 108.52 151.575 118.826 -120.214 -23.2042 18.0759 PRESSAVG: 3740000 -6.27017 30.0141 1.76291 30.0141 -8.6207 3.95487 1.76291 3.95486 16.9825 GPRESSAVG: 3740000 -6.47128 29.8217 1.81813 29.8919 -8.61805 4.02631 1.80842 3.87434 17.1461 TIMING: 3740000 CPU: 9764.3, 0.00256589/step Wall: 9764.3, 0.00256589/step, 4.4618 hours remaining, 212.335938 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: 3740000 612.4211 1778.3093 1772.0726 98.4008 -212675.3963 18272.3596 0.0000 0.0000 34722.5747 -155419.2582 301.1322 -190141.8329 -155323.4852 299.0028 37.0357 65.8353 559447.4036 0.6972 0.6856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3740000 WRITING COORDINATES TO DCD FILE MD.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 ============== 9768.46 LDB: ============== END OF LOAD BALANCING =============== 9768.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9768.47 LDB: ============= START OF LOAD BALANCING ============== 9768.72 LDB: Largest compute 5796 load 0.023797 is 20.0% of average load 0.119105 LDB: Average compute 0.001332 is 1.1% of average load 0.119105 LDB: TIME 9768.73 LOAD: AVG 0.119105 MAX 0.161874 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.344 MB LDB: TIME 9768.73 LOAD: AVG 0.119105 MAX 0.161874 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.344 MB LDB: TIME 9768.73 LOAD: AVG 0.119105 MAX 0.161874 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9768.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9768.73 PRESSURE: 3741000 -14.8057 32.1838 85.8554 32.1824 121.166 -97.5553 85.8544 -97.5538 184.261 GPRESSURE: 3741000 -9.03767 -29.7012 70.3527 -34.8747 198.997 -118.756 50.3593 -100.139 194.699 PRESSAVG: 3741000 20.5368 23.4166 35.0144 23.4166 -3.50085 -6.70771 35.0144 -6.7077 -16.8524 GPRESSAVG: 3741000 20.6318 23.7657 35.1145 23.3417 -3.33038 -6.91534 34.4251 -6.6239 -17.0542 TIMING: 3741000 CPU: 9767.01, 0.00271023/step Wall: 9767.01, 0.00271023/step, 4.71203 hours remaining, 211.054688 MB of memory in use. ENERGY: 3741000 591.5876 1749.5582 1754.1873 97.3632 -212597.6331 18282.7030 0.0000 0.0000 34403.1060 -155719.1278 298.3616 -190122.2338 -155620.7496 299.1595 96.8738 128.2195 560276.3114 0.0612 0.0824 PRESSURE: 3742000 21.7152 164.872 -142.698 164.873 202.298 -35.0448 -142.697 -35.0424 -290.815 GPRESSURE: 3742000 114.154 25.4772 -66.8307 244.725 196.965 -65.1858 -200.707 -45.5784 -282.88 PRESSAVG: 3742000 13.409 15.5599 28.3551 15.5599 -13.2689 -35.1183 28.3551 -35.1183 9.61284 GPRESSAVG: 3742000 13.8132 15.4308 28.5688 15.1351 -13.318 -34.9518 28.3426 -34.9138 9.3087 TIMING: 3742000 CPU: 9769.58, 0.00256823/step Wall: 9769.58, 0.00256823/step, 4.46443 hours remaining, 211.054688 MB of memory in use. ENERGY: 3742000 577.8623 1818.6544 1754.0652 114.9183 -212271.1430 18187.5917 0.0000 0.0000 34462.0831 -155355.9681 298.8731 -189818.0511 -155260.8374 298.8050 -22.2675 9.4130 560967.7232 3.2510 3.2680 PRESSURE: 3743000 -143.96 -6.63757 1.77532 -6.63758 59.5917 199.947 1.77611 199.946 -228.459 GPRESSURE: 3743000 -85.8245 -3.1337 33.853 72.7881 92.8408 171.339 27.5511 172.633 -227.101 PRESSAVG: 3743000 56.4434 -19.0681 14.3936 -19.0681 -29.9132 -6.51974 14.3935 -6.51978 -0.394449 GPRESSAVG: 3743000 56.0651 -19.0757 14.569 -18.8673 -29.894 -6.45708 14.9508 -6.79943 0.0495863 TIMING: 3743000 CPU: 9772.14, 0.00256616/step Wall: 9772.14, 0.00256616/step, 4.46013 hours remaining, 211.054688 MB of memory in use. ENERGY: 3743000 629.4387 1810.3875 1759.2434 115.4878 -212125.4792 18072.5435 0.0000 0.0000 34423.1133 -155315.2650 298.5351 -189738.3783 -155223.0251 299.6217 -104.2757 -73.3616 562478.8918 8.7119 8.7402 PRESSURE: 3744000 -146.554 65.689 -4.50552 65.6893 -275.638 10.8317 -4.50482 10.8318 -384.265 GPRESSURE: 3744000 -102.684 152.469 -5.76867 6.40603 -208.238 -37.041 -20.3887 35.3271 -394.404 PRESSAVG: 3744000 2.42958 10.5066 0.744997 10.5066 -0.58159 28.785 0.744982 28.785 11.6759 GPRESSAVG: 3744000 2.68658 10.8337 0.538608 10.1016 -0.799484 28.544 0.602821 28.9963 11.9519 TIMING: 3744000 CPU: 9774.71, 0.00256473/step Wall: 9774.71, 0.00256473/step, 4.45694 hours remaining, 211.054688 MB of memory in use. ENERGY: 3744000 620.2365 1808.2755 1757.4005 107.0499 -212129.1566 17820.0323 0.0000 0.0000 34653.7708 -155362.3912 300.5355 -190016.1620 -155270.9287 299.1244 -268.8189 -235.1089 562232.0665 4.5080 4.6130 LDB: ============= START OF LOAD BALANCING ============== 9778.74 LDB: ============== END OF LOAD BALANCING =============== 9778.74 LDB: =============== DONE WITH MIGRATION ================ 9778.74 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9779 LDB: Largest compute 5796 load 0.024026 is 20.2% of average load 0.119155 LDB: Average compute 0.001334 is 1.1% of average load 0.119155 LDB: TIME 9779 LOAD: AVG 0.119155 MAX 0.163282 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 9779 LOAD: AVG 0.119155 MAX 0.163282 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: TIME 9779 LOAD: AVG 0.119155 MAX 0.163282 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: ============== END OF LOAD BALANCING =============== 9779.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9779.01 PRESSURE: 3745000 -159.566 42.295 -61.6397 42.2945 -47.8918 -108.906 -61.6397 -108.906 -171.449 GPRESSURE: 3745000 -78.3797 -21.7395 -124.511 43.1347 -96.032 -115.45 -94.1309 -22.7028 -94.5946 PRESSAVG: 3745000 8.54161 9.08436 0.341908 9.08437 2.77451 -5.88311 0.341852 -5.88308 -3.11271 GPRESSAVG: 3745000 8.37102 9.02675 0.733933 9.55905 3.08243 -5.77756 0.0418055 -5.91464 -2.95137 TIMING: 3745000 CPU: 9777.28, 0.00257563/step Wall: 9777.28, 0.00257563/step, 4.47515 hours remaining, 210.542969 MB of memory in use. ENERGY: 3745000 603.9139 1768.3560 1767.8860 115.6358 -212105.4490 18106.3349 0.0000 0.0000 34115.6802 -155627.6422 295.8689 -189743.3224 -155531.6100 298.8413 -126.3021 -89.6688 563353.6351 2.7345 2.8340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3745000 WRITING COORDINATES TO DCD FILE MD.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 -184.133 6.80367 25.1378 6.80339 25.2932 -53.4124 25.1371 -53.4116 -117.313 GPRESSURE: 3746000 -140.908 -30.8686 94.7296 33.1788 59.9568 33.648 -58.4198 -63.4463 -93.8532 PRESSAVG: 3746000 -8.3866 -22.0849 11.6318 -22.085 5.42545 1.944 11.6318 1.94402 0.922954 GPRESSAVG: 3746000 -8.26496 -22.1805 11.6385 -22.22 5.04369 1.92635 11.3699 1.93025 1.05335 TIMING: 3746000 CPU: 9779.91, 0.00262774/step Wall: 9779.91, 0.00262774/step, 4.56497 hours remaining, 210.542969 MB of memory in use. ENERGY: 3746000 599.5594 1786.3322 1740.8503 101.9503 -212143.3441 18131.9648 0.0000 0.0000 34736.1756 -155046.5115 301.2501 -189782.6871 -154952.0825 299.2302 -92.0512 -58.2682 562264.1725 -0.6794 -0.7226 PRESSURE: 3747000 34.0797 42.426 -95.2351 42.4266 -89.4028 22.8705 -95.2359 22.8725 150.839 GPRESSURE: 3747000 49.6937 -77.7023 -38.7622 124.307 -45.1398 65.4812 -163.043 -28.7681 190.529 PRESSAVG: 3747000 16.6035 8.24902 -2.39305 8.24901 -25.4523 14.311 -2.39301 14.311 0.348235 GPRESSAVG: 3747000 16.5235 8.11889 -2.2156 8.48901 -25.3759 14.8031 -2.34077 14.3027 0.331383 TIMING: 3747000 CPU: 9782.48, 0.00256737/step Wall: 9782.48, 0.00256737/step, 4.45938 hours remaining, 210.542969 MB of memory in use. ENERGY: 3747000 614.6838 1791.7148 1737.1514 89.5196 -212004.6469 18206.6515 0.0000 0.0000 34457.4333 -155107.4924 298.8327 -189564.9258 -155021.5166 300.1846 31.8385 65.0276 562287.1501 -2.8335 -2.8403 PRESSURE: 3748000 -199.25 -50.3789 63.307 -50.3782 -283.924 -131.512 63.308 -131.513 -155.651 GPRESSURE: 3748000 -157.728 -11.0564 6.00456 -56.1441 -233.702 -133.557 38.5048 -141.651 -148.272 PRESSAVG: 3748000 25.6879 -7.81609 -15.1561 -7.81614 -37.8745 -0.573237 -15.1561 -0.573341 -11.5573 GPRESSAVG: 3748000 25.5947 -7.80516 -15.2847 -7.70431 -37.8283 -0.869616 -14.6169 -0.531922 -11.7039 TIMING: 3748000 CPU: 9785.04, 0.00256066/step Wall: 9785.04, 0.00256066/step, 4.44701 hours remaining, 210.542969 MB of memory in use. ENERGY: 3748000 599.2015 1751.7279 1754.6422 111.3660 -212087.5845 18098.3232 0.0000 0.0000 34563.2242 -155209.0996 299.7502 -189772.3238 -155119.6742 299.7279 -212.9417 -179.9004 562443.7799 -7.9146 -7.9792 LDB: ============= START OF LOAD BALANCING ============== 9789.08 LDB: ============== END OF LOAD BALANCING =============== 9789.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9789.08 LDB: ============= START OF LOAD BALANCING ============== 9789.34 LDB: Largest compute 5796 load 0.025113 is 21.1% of average load 0.119185 LDB: Average compute 0.001338 is 1.1% of average load 0.119185 LDB: TIME 9789.34 LOAD: AVG 0.119185 MAX 0.161404 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.824 MB LDB: TIME 9789.34 LOAD: AVG 0.119185 MAX 0.161404 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: TIME 9789.34 LOAD: AVG 0.119185 MAX 0.161404 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9789.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9789.35 PRESSURE: 3749000 -194.85 -99.9208 -3.31556 -99.9211 -16.2347 -74.8804 -3.31418 -74.8816 -101.168 GPRESSURE: 3749000 -142.404 -60.2594 -1.85105 -217.467 19.6146 -65.8163 -0.530852 -65.9526 -92.6009 PRESSAVG: 3749000 -9.43653 -6.02871 2.11836 -6.02874 10.7424 13.0948 2.11836 13.0948 -27.9097 GPRESSAVG: 3749000 -9.61565 -6.12759 1.91693 -6.02073 10.816 13.4643 1.9656 12.9418 -27.6037 TIMING: 3749000 CPU: 9787.63, 0.00258502/step Wall: 9787.63, 0.00258502/step, 4.4886 hours remaining, 210.542969 MB of memory in use. ENERGY: 3749000 599.7483 1767.7595 1757.3681 96.6663 -211672.1087 17968.0827 0.0000 0.0000 34475.0294 -155007.4544 298.9853 -189482.4838 -154920.9807 299.8914 -104.0841 -71.7968 562456.4364 -8.8679 -8.8011 WRITING COORDINATES TO DCD FILE MD.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: 3750000 174.984 19.0043 -6.868 19.0043 -63.3225 127.694 -6.8692 127.695 155.275 GPRESSURE: 3750000 197.409 -5.12036 14.9321 54.7417 10.3971 84.4661 -61.6036 173.427 165.111 PRESSAVG: 3750000 -12.3477 21.2736 -26.794 21.2736 43.8322 1.72811 -26.794 1.72807 -28.6043 GPRESSAVG: 3750000 -11.9881 21.3276 -26.633 21.1708 43.6856 1.44681 -26.5804 1.86489 -28.4782 TIMING: 3750000 CPU: 9790.22, 0.00259771/step Wall: 9790.22, 0.00259771/step, 4.50992 hours remaining, 210.542969 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: 3750000 576.2781 1746.1168 1739.7757 104.0293 -212614.1443 18426.8639 0.0000 0.0000 34597.1427 -155423.9378 300.0444 -190021.0804 -155333.6616 299.2940 88.9787 124.3057 560127.8674 0.9600 1.0731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750000 PRESSURE: 3751000 186.869 47.6572 144.667 47.6564 -119.467 137.695 144.666 137.694 -173.072 GPRESSURE: 3751000 188.581 58.5792 146.771 133.328 -80.4273 125.045 30.0321 96.4516 -109.579 PRESSAVG: 3751000 36.5849 29.6531 -23.5661 29.6531 7.43773 -19.5505 -23.5661 -19.5505 -37.2546 GPRESSAVG: 3751000 36.3214 29.5013 -23.8897 29.7662 7.71562 -19.2058 -23.8664 -19.6134 -37.2163 TIMING: 3751000 CPU: 9792.79, 0.00257115/step Wall: 9792.79, 0.00257115/step, 4.46309 hours remaining, 210.542969 MB of memory in use. ENERGY: 3751000 601.6549 1725.5189 1733.4520 106.3646 -212367.8961 18225.9756 0.0000 0.0000 34543.9360 -155430.9941 299.5829 -189974.9301 -155336.5348 299.0396 -35.2234 -0.4751 561386.4066 2.2560 2.2736 PRESSURE: 3752000 116.79 70.0546 38.1561 70.0569 -3.7018 88.2747 38.1558 88.2743 75.4086 GPRESSURE: 3752000 164.964 72.24 19.5932 25.8486 7.68658 119.592 9.19642 34.782 122.663 PRESSAVG: 3752000 -1.11437 11.0985 22.9945 11.0985 -23.9211 19.0281 22.9945 19.0282 52.584 GPRESSAVG: 3752000 -0.852658 11.9366 23.4174 10.7327 -24.1111 19.0512 23.0366 18.8483 52.2473 TIMING: 3752000 CPU: 9795.36, 0.0025686/step Wall: 9795.36, 0.0025686/step, 4.45794 hours remaining, 210.542969 MB of memory in use. ENERGY: 3752000 546.9240 1786.9039 1760.4056 111.8216 -212218.4328 18098.3876 0.0000 0.0000 34468.6215 -155445.3686 298.9298 -189913.9901 -155348.9077 299.2573 62.8324 98.4379 561346.8971 9.1829 9.0945 LDB: ============= START OF LOAD BALANCING ============== 9799.4 LDB: ============== END OF LOAD BALANCING =============== 9799.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9799.4 LDB: ============= START OF LOAD BALANCING ============== 9799.66 LDB: Largest compute 5796 load 0.024912 is 20.9% of average load 0.119161 LDB: Average compute 0.001338 is 1.1% of average load 0.119161 LDB: TIME 9799.66 LOAD: AVG 0.119161 MAX 0.162815 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 9799.66 LOAD: AVG 0.119161 MAX 0.162815 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: TIME 9799.66 LOAD: AVG 0.119161 MAX 0.162815 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9799.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9799.67 PRESSURE: 3753000 -22.5448 -88.5825 82.1233 -88.5823 -79.7276 87.2697 82.124 87.2701 120.262 GPRESSURE: 3753000 -6.23022 -52.0852 103.48 -129.673 -31.3523 93.5964 -4.365 63.519 160.641 PRESSAVG: 3753000 36.61 -15.7524 52.4897 -15.7524 -8.98272 13.0126 52.4897 13.0126 -13.7078 GPRESSAVG: 3753000 36.2992 -16.0152 52.1082 -15.811 -9.35993 13.1104 52.9469 13.01 -13.2008 TIMING: 3753000 CPU: 9797.95, 0.00258704/step Wall: 9797.95, 0.00258704/step, 4.48923 hours remaining, 210.871094 MB of memory in use. ENERGY: 3753000 599.4553 1780.7144 1752.2488 87.6722 -212117.1527 18211.3880 0.0000 0.0000 34559.8856 -155125.7884 299.7212 -189685.6740 -155024.6284 299.5855 5.9966 41.0193 562005.6115 4.6398 4.5795 PRESSURE: 3754000 -9.31104 57.1712 101.926 57.171 -243.262 -51.1467 101.927 -51.1454 62.6146 GPRESSURE: 3754000 22.4502 31.1464 148.783 42.6278 -187.623 -66.7731 29.5223 -66.7226 76.6916 PRESSAVG: 3754000 -13.0746 -15.6223 1.0037 -15.6223 -6.74124 18.3392 1.00373 18.3392 19.0125 GPRESSAVG: 3754000 -13.2901 -15.7239 1.04476 -15.4528 -6.79458 17.7211 1.15379 18.5621 19.0155 TIMING: 3754000 CPU: 9800.52, 0.0025669/step Wall: 9800.52, 0.0025669/step, 4.45357 hours remaining, 211.074219 MB of memory in use. ENERGY: 3754000 575.8444 1816.4031 1754.8023 99.5738 -211935.1016 18122.8566 0.0000 0.0000 34498.6739 -155066.9475 299.1904 -189565.6215 -154975.5995 299.4556 -63.3194 -29.4936 562543.9699 -0.2678 -0.3564 PRESSURE: 3755000 145.014 51.3198 -10.0882 51.3204 -372.031 -16.4227 -10.0898 -16.4248 -151.482 GPRESSURE: 3755000 142.308 56.8223 48.2083 35.8231 -293.824 79.5428 -64.6949 -37.9265 -119.207 PRESSAVG: 3755000 8.73478 28.7139 23.8052 28.714 -12.0172 4.44652 23.8052 4.44654 -8.78797 GPRESSAVG: 3755000 8.74727 28.8054 23.5035 28.6448 -11.8984 4.71419 23.9623 4.95401 -8.87801 TIMING: 3755000 CPU: 9803.08, 0.00256595/step Wall: 9803.08, 0.00256595/step, 4.45121 hours remaining, 211.074219 MB of memory in use. ENERGY: 3755000 609.1006 1843.5462 1738.7157 118.1193 -212209.9408 18107.6273 0.0000 0.0000 34485.1245 -155307.7072 299.0729 -189792.8316 -155214.3202 299.7774 -126.1664 -90.2414 561241.5321 -4.0235 -4.0097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3755000 WRITING COORDINATES TO DCD FILE MD.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 -61.4403 169.158 -179.267 169.158 81.1665 -266.278 -179.267 -266.277 12.2244 GPRESSURE: 3756000 -13.9274 181.767 -237.099 71.7815 86.7451 -292.106 -138.482 -213.882 61.9752 PRESSAVG: 3756000 -10.223 9.79784 -11.2342 9.7978 -13.8362 -11.8429 -11.2342 -11.8429 21.5439 GPRESSAVG: 3756000 -10.3191 9.96401 -11.4304 9.63412 -13.7618 -12.1386 -11.0071 -11.6752 21.8349 TIMING: 3756000 CPU: 9805.66, 0.00257708/step Wall: 9805.66, 0.00257708/step, 4.4698 hours remaining, 211.074219 MB of memory in use. ENERGY: 3756000 612.2881 1786.2749 1747.6792 114.0293 -212403.0827 18303.1124 0.0000 0.0000 34459.9939 -155379.7050 298.8549 -189839.6988 -155287.2247 299.3385 10.6502 44.9310 559657.7958 -0.8384 -0.7486 LDB: ============= START OF LOAD BALANCING ============== 9809.69 LDB: ============== END OF LOAD BALANCING =============== 9809.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9809.69 LDB: ============= START OF LOAD BALANCING ============== 9809.95 LDB: Largest compute 5796 load 0.023075 is 19.4% of average load 0.119177 LDB: Average compute 0.001342 is 1.1% of average load 0.119177 LDB: TIME 9809.95 LOAD: AVG 0.119177 MAX 0.164891 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 9809.95 LOAD: AVG 0.119177 MAX 0.164891 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: TIME 9809.95 LOAD: AVG 0.119177 MAX 0.164891 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9809.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9809.96 PRESSURE: 3757000 -120.989 -36.5841 -27.8998 -36.5834 -267.935 89.3664 -27.8996 89.3654 -237.391 GPRESSURE: 3757000 -53.6043 -37.0023 59.173 -50.3099 -222.062 3.73255 -152.685 58.0351 -236.227 PRESSAVG: 3757000 -1.93186 1.51801 -22.1224 1.51797 1.6493 -10.461 -22.1224 -10.461 7.6238 GPRESSAVG: 3757000 -1.68411 1.43302 -21.8588 1.52945 1.72505 -9.85699 -22.3918 -10.7232 7.39956 TIMING: 3757000 CPU: 9808.23, 0.0025727/step Wall: 9808.23, 0.0025727/step, 4.46149 hours remaining, 212.027344 MB of memory in use. ENERGY: 3757000 632.4547 1773.4334 1736.9750 115.3216 -211980.6197 17935.4135 0.0000 0.0000 34483.3486 -155303.6729 299.0575 -189787.0215 -155213.8988 299.3614 -208.7716 -170.6313 561971.6883 2.4471 2.4802 PRESSURE: 3758000 -132.181 -131.733 3.32909 -131.734 -49.4807 -14.022 3.32896 -14.0213 -84.1679 GPRESSURE: 3758000 -59.7109 -162.08 12.5919 -119.708 29.0876 -18.0174 26.7669 -64.8632 -122.665 PRESSAVG: 3758000 22.809 -5.3443 -15.8483 -5.34432 -24.1917 21.1402 -15.8483 21.1402 8.27513 GPRESSAVG: 3758000 22.8737 -4.8939 -15.6493 -5.65778 -24.1391 20.4871 -16.143 20.9835 7.96807 TIMING: 3758000 CPU: 9810.8, 0.00256623/step Wall: 9810.8, 0.00256623/step, 4.44956 hours remaining, 212.230469 MB of memory in use. ENERGY: 3758000 602.7400 1788.8336 1750.0786 98.0743 -212390.1267 18335.4604 0.0000 0.0000 34433.5253 -155381.4146 298.6254 -189814.9399 -155286.8252 299.0622 -88.6099 -51.0962 562766.1321 2.2975 2.2342 PRESSURE: 3759000 -196.851 -40.8912 233.627 -40.8915 -87.7764 -30.7715 233.628 -30.7709 74.7583 GPRESSURE: 3759000 -113.286 -52.5747 207.641 -44.1232 -89.4499 -61.628 171.814 -57.9497 89.6688 PRESSAVG: 3759000 -49.7209 1.34023 17.9746 1.34022 31.8077 -6.20034 17.9746 -6.20033 18.5315 GPRESSAVG: 3759000 -50.1289 0.927341 17.7982 1.75091 31.9012 -5.92311 17.9307 -6.22799 18.9861 TIMING: 3759000 CPU: 9813.36, 0.00255716/step Wall: 9813.36, 0.00255716/step, 4.43312 hours remaining, 212.230469 MB of memory in use. ENERGY: 3759000 620.5485 1772.2155 1731.1935 100.5979 -212132.5882 18210.1444 0.0000 0.0000 34371.8731 -155326.0153 298.0907 -189697.8884 -155236.3026 299.3059 -69.9564 -37.6890 561971.4399 0.2061 0.2528 PRESSURE: 3760000 118.426 43.1785 -60.1006 43.1774 69.7719 -63.2983 -60.1008 -63.2987 141.962 GPRESSURE: 3760000 100.119 -30.2073 -62.3482 49.4689 73.4788 -118.7 -48.0458 -59.098 237.241 PRESSAVG: 3760000 -24.5632 10.9957 6.47078 10.9957 9.46119 -4.18604 6.47081 -4.18604 33.0329 GPRESSAVG: 3760000 -24.2367 11.2341 5.97759 10.701 9.15625 -4.52757 7.16454 -3.99536 32.8204 TIMING: 3760000 CPU: 9815.92, 0.00256139/step Wall: 9815.92, 0.00256139/step, 4.43974 hours remaining, 212.230469 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: 3760000 582.7486 1822.3417 1724.9129 106.0952 -212766.2393 18366.3098 0.0000 0.0000 34672.3550 -155491.4762 300.6966 -190163.8311 -155396.8025 299.1835 110.0532 136.9464 558857.7128 5.9770 5.9133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3760000 WRITING VELOCITIES TO RESTART FILE AT STEP 3760000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3760000 WRITING COORDINATES TO RESTART FILE AT STEP 3760000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 9821.56 LDB: ============== END OF LOAD BALANCING =============== 9821.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9821.56 LDB: ============= START OF LOAD BALANCING ============== 9821.82 LDB: Largest compute 5796 load 0.024263 is 20.4% of average load 0.119104 LDB: Average compute 0.001342 is 1.1% of average load 0.119104 LDB: TIME 9821.82 LOAD: AVG 0.119104 MAX 0.162517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.32 MB LDB: TIME 9821.82 LOAD: AVG 0.119104 MAX 0.162517 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: TIME 9821.82 LOAD: AVG 0.119104 MAX 0.162517 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: ============== END OF LOAD BALANCING =============== 9821.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9821.83 PRESSURE: 3761000 -67.3575 56.6468 -37.4465 56.647 -156.751 162.722 -37.4473 162.723 -195.264 GPRESSURE: 3761000 -39.3065 60.0276 22.3788 -3.07569 -77.2621 125.844 -79.6019 186.632 -202.799 PRESSAVG: 3761000 -4.04663 -38.5121 -17.661 -38.5121 -29.8468 -3.90039 -17.661 -3.90036 16.8444 GPRESSAVG: 3761000 -4.32621 -38.7209 -16.9294 -38.6895 -29.4763 -3.84573 -18.1804 -3.40709 16.9048 TIMING: 3761000 CPU: 9820.1, 0.00418581/step Wall: 9820.1, 0.00418581/step, 7.25424 hours remaining, 211.257812 MB of memory in use. ENERGY: 3761000 574.5133 1823.3893 1713.9336 106.3303 -212563.9806 18154.0117 0.0000 0.0000 34674.3817 -155517.4207 300.7142 -190191.8024 -155420.7868 299.2180 -139.7911 -106.4559 562081.0079 -5.6830 -5.6326 PRESSURE: 3762000 76.0042 -61.9153 134.312 -61.9146 57.5754 10.2212 134.311 10.2215 48.7734 GPRESSURE: 3762000 117.041 -35.6566 132.317 -83.9866 77.8023 -24.1891 79.4568 74.5467 93.3857 PRESSAVG: 3762000 6.14524 -13.6755 15.6418 -13.6755 3.82229 -10.0043 15.6418 -10.0042 -22.7317 GPRESSAVG: 3762000 6.64889 -13.8543 15.5508 -13.3032 3.78829 -9.74569 15.3388 -10.4402 -22.8838 TIMING: 3762000 CPU: 9822.66, 0.00255663/step Wall: 9822.66, 0.00255663/step, 4.43007 hours remaining, 211.257812 MB of memory in use. ENERGY: 3762000 629.1174 1799.3744 1732.7280 101.2920 -212443.0919 18403.2187 0.0000 0.0000 34473.3547 -155304.0067 298.9708 -189777.3614 -155216.4692 299.1453 60.7843 96.0763 560758.7843 -4.2547 -4.1489 PRESSURE: 3763000 76.2194 -26.2865 127.308 -26.2856 140.714 -90.7663 127.308 -90.7671 44.7218 GPRESSURE: 3763000 112.658 0.921484 119.329 16.3413 224.813 -152.876 135.748 -102.325 25.2651 PRESSAVG: 3763000 -36.5804 -13.7971 -9.30501 -13.7971 25.9731 -4.86914 -9.30503 -4.86914 -4.37875 GPRESSAVG: 3763000 -36.6618 -13.7932 -9.11847 -13.9726 25.8441 -5.19356 -8.8317 -4.85079 -4.08868 TIMING: 3763000 CPU: 9825.23, 0.00256931/step Wall: 9825.23, 0.00256931/step, 4.45132 hours remaining, 211.257812 MB of memory in use. ENERGY: 3763000 597.2250 1814.3419 1748.4670 113.2786 -212668.4368 18554.8938 0.0000 0.0000 34506.6360 -155333.5945 299.2594 -189840.2305 -155232.2247 299.8982 87.2184 120.9123 561945.4376 -4.9954 -4.9688 PRESSURE: 3764000 -338.656 2.03205 45.762 2.03148 -344.817 148.583 45.7613 148.584 -206.992 GPRESSURE: 3764000 -286.542 -38.6468 -9.23846 32.1324 -317.608 203.563 106.445 63.1495 -182.641 PRESSAVG: 3764000 -5.22792 -9.13156 -24.5195 -9.1316 32.771 -17.2135 -24.5195 -17.2135 -21.7641 GPRESSAVG: 3764000 -5.34821 -8.68461 -24.7868 -9.24327 32.9972 -16.7483 -24.3159 -17.3861 -21.8034 TIMING: 3764000 CPU: 9827.79, 0.00256338/step Wall: 9827.79, 0.00256338/step, 4.44035 hours remaining, 211.257812 MB of memory in use. ENERGY: 3764000 594.2008 1771.4386 1747.0430 102.7657 -211623.0281 17829.4536 0.0000 0.0000 34304.2215 -155273.9049 297.5040 -189578.1264 -155186.5639 299.4323 -296.8219 -262.2633 562969.6819 1.9263 1.9485 LDB: ============= START OF LOAD BALANCING ============== 9831.82 LDB: ============== END OF LOAD BALANCING =============== 9831.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9831.82 LDB: ============= START OF LOAD BALANCING ============== 9832.08 LDB: Largest compute 5796 load 0.022320 is 18.7% of average load 0.119138 LDB: Average compute 0.001346 is 1.1% of average load 0.119138 LDB: TIME 9832.08 LOAD: AVG 0.119138 MAX 0.162674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 9832.09 LOAD: AVG 0.119138 MAX 0.162674 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: TIME 9832.09 LOAD: AVG 0.119138 MAX 0.162674 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9832.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9832.09 PRESSURE: 3765000 -32.6282 -26.5595 -112.682 -26.5592 -96.7959 10.4168 -112.683 10.4155 71.9454 GPRESSURE: 3765000 -2.42138 -29.3215 -116.714 46.7307 -56.4766 56.2539 -45.5731 -18.0661 105.507 PRESSAVG: 3765000 -26.6311 17.9574 3.0887 17.9574 20.7925 26.1253 3.08869 26.1253 9.50698 GPRESSAVG: 3765000 -26.3574 17.3091 2.98931 18.6454 20.4645 26.5564 3.30614 25.7309 9.47461 TIMING: 3765000 CPU: 9830.37, 0.00257547/step Wall: 9830.37, 0.00257547/step, 4.46056 hours remaining, 211.515625 MB of memory in use. ENERGY: 3765000 603.1054 1780.9873 1748.1675 98.7713 -212507.8931 18179.6372 0.0000 0.0000 34614.3366 -155482.8878 300.1935 -190097.2244 -155387.6834 299.1376 -19.1596 15.5363 560672.6973 1.2228 1.1939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3765000 WRITING COORDINATES TO DCD FILE MD.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 -163.835 26.2406 85.7779 26.2401 240.069 30.8944 85.7782 30.8945 177.103 GPRESSURE: 3766000 -138.85 125.894 13.4112 67.4634 258.459 78.057 180.333 31.2739 245.506 PRESSAVG: 3766000 -12.947 21.2086 -12.3908 21.2086 -0.6587 -2.22394 -12.3908 -2.22388 48.1687 GPRESSAVG: 3766000 -12.9458 21.365 -12.6112 21.3079 -0.791362 -2.80173 -12.8244 -2.22527 48.2827 TIMING: 3766000 CPU: 9832.96, 0.00259423/step Wall: 9832.96, 0.00259423/step, 4.49235 hours remaining, 211.714844 MB of memory in use. ENERGY: 3766000 580.2337 1778.7621 1768.8213 99.5116 -212685.6145 18490.0015 0.0000 0.0000 34349.5781 -155618.7062 297.8974 -189968.2842 -155524.2022 299.1667 84.4459 121.7050 561435.8500 11.5210 11.5152 PRESSURE: 3767000 109.87 101.285 32.7288 101.286 -75.6483 71.9874 32.7288 71.9878 -146.869 GPRESSURE: 3767000 136.937 -24.3278 5.63188 204.483 -77.2437 72.4008 -20.2642 66.8178 -77.3075 PRESSAVG: 3767000 7.84102 -18.2951 8.72559 -18.2951 18.3868 -1.90414 8.7256 -1.90419 -41.9749 GPRESSAVG: 3767000 7.516 -18.6728 8.80796 -18.4111 18.6591 -1.80803 8.74525 -1.90432 -42.1069 TIMING: 3767000 CPU: 9835.52, 0.00255356/step Wall: 9835.52, 0.00255356/step, 4.4212 hours remaining, 211.714844 MB of memory in use. ENERGY: 3767000 618.5990 1809.2795 1732.3557 99.1011 -212303.2996 18234.3609 0.0000 0.0000 34645.6869 -155163.9165 300.4654 -189809.6034 -155073.5968 299.1488 -37.5491 -5.8714 561520.5531 -5.2490 -5.3106 PRESSURE: 3768000 -61.3612 -103.118 131.502 -103.12 254.214 99.1968 131.502 99.1979 -7.45673 GPRESSURE: 3768000 -9.88677 -116.705 125.994 -122.765 222.926 46.3484 -26.1753 56.4179 78.1409 PRESSAVG: 3768000 -16.5216 9.73548 17.4414 9.73549 7.17008 2.7085 17.4414 2.70851 8.03884 GPRESSAVG: 3768000 -16.599 10.165 17.5705 9.59577 7.20257 2.61211 17.0366 2.93617 8.06183 TIMING: 3768000 CPU: 9838.08, 0.00256204/step Wall: 9838.08, 0.00256204/step, 4.43518 hours remaining, 211.714844 MB of memory in use. ENERGY: 3768000 602.0603 1839.7929 1724.1665 91.7522 -212473.0705 18443.4197 0.0000 0.0000 34522.4475 -155249.4314 299.3966 -189771.8789 -155161.5066 300.0509 61.7988 97.0601 561915.3747 -0.4376 -0.4449 LDB: ============= START OF LOAD BALANCING ============== 9842.11 LDB: ============== END OF LOAD BALANCING =============== 9842.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9842.11 LDB: ============= START OF LOAD BALANCING ============== 9842.37 LDB: Largest compute 5796 load 0.023159 is 19.4% of average load 0.119130 LDB: Average compute 0.001348 is 1.1% of average load 0.119130 LDB: TIME 9842.38 LOAD: AVG 0.11913 MAX 0.1608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 9842.38 LOAD: AVG 0.11913 MAX 0.1608 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.754 MB LDB: TIME 9842.38 LOAD: AVG 0.11913 MAX 0.1608 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9842.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9842.38 PRESSURE: 3769000 -229.369 5.81481 -41.205 5.81546 -131.191 47.18 -41.2047 47.1808 -189.756 GPRESSURE: 3769000 -239.214 51.3152 -6.36122 40.6449 -127.583 30.0523 -91.0715 43.6924 -92.5869 PRESSAVG: 3769000 -27.1659 8.41627 16.4902 8.41627 11.6742 12.803 16.4901 12.803 9.19708 GPRESSAVG: 3769000 -27.0817 8.49415 16.7742 8.46249 11.6655 12.892 16.8435 12.7913 9.30294 TIMING: 3769000 CPU: 9840.66, 0.00257898/step Wall: 9840.66, 0.00257898/step, 4.46378 hours remaining, 213.570312 MB of memory in use. ENERGY: 3769000 594.5915 1823.0576 1756.9797 113.7141 -211999.3292 18152.6384 0.0000 0.0000 34316.1261 -155242.2219 297.6072 -189558.3479 -155144.3265 299.6124 -183.4389 -153.1280 563728.1232 -2.0982 -2.0377 WRITING VELOCITIES TO RESTART FILE AT STEP 3770000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3770000 WRITING COORDINATES TO RESTART FILE AT STEP 3770000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3770000 18.4374 11.7381 186.665 11.7398 82.6214 -160.992 186.665 -160.994 -19.5237 GPRESSURE: 3770000 23.8388 4.88094 80.894 129.462 164.06 -171.891 221.412 -231.032 -7.01008 PRESSAVG: 3770000 -0.0295496 37.0657 55.5229 37.0657 12.0811 -50.8947 55.5228 -50.8947 -4.10572 GPRESSAVG: 3770000 -0.0596191 37.4411 55.0913 36.9227 12.1128 -50.5892 55.4946 -51.1155 -4.03432 TIMING: 3770000 CPU: 9843.23, 0.00257439/step Wall: 9843.23, 0.00257439/step, 4.45512 hours remaining, 213.695312 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: 3770000 604.3121 1818.0423 1736.2726 101.4222 -212857.3931 18411.0447 0.0000 0.0000 34396.4981 -155789.8011 298.3043 -190186.2992 -155697.4110 299.0954 27.1784 60.2962 561154.2146 2.6486 2.6730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3770000 PRESSURE: 3771000 -259.031 -166.881 -50.2916 -166.883 -204.079 -1.83854 -50.2907 -1.84012 7.83865 GPRESSURE: 3771000 -175.446 -165.079 56.4928 -110.64 -170.288 -31.6064 -122.609 -2.81264 -3.2461 PRESSAVG: 3771000 29.1369 20.1083 31.1887 20.1083 7.56034 -13.2043 31.1887 -13.2043 -44.5103 GPRESSAVG: 3771000 29.3345 20.0929 31.3846 19.9722 7.32481 -13.0449 31.3525 -13.4131 -44.5716 TIMING: 3771000 CPU: 9845.79, 0.00256317/step Wall: 9845.79, 0.00256317/step, 4.435 hours remaining, 213.695312 MB of memory in use. ENERGY: 3771000 575.0879 1754.6734 1720.8550 109.2086 -212354.7992 18023.1152 0.0000 0.0000 34445.1593 -155726.6999 298.7263 -190171.8591 -155638.5676 297.9312 -151.7573 -116.3268 561947.4192 -2.6043 -2.6374 PRESSURE: 3772000 149.64 111.811 44.4838 111.81 -43.2163 -117.102 44.4836 -117.102 -276.248 GPRESSURE: 3772000 106.752 91.9496 49.1323 122.339 -8.61329 -146.276 -61.5664 -75.4479 -167.847 PRESSAVG: 3772000 -1.95765 11.3708 39.5893 11.3709 34.2288 -2.41409 39.5892 -2.41407 -24.7461 GPRESSAVG: 3772000 -1.81446 11.3195 39.3996 11.0838 34.2511 -2.7519 39.3934 -2.19729 -24.7482 TIMING: 3772000 CPU: 9848.35, 0.00255522/step Wall: 9848.35, 0.00255522/step, 4.42053 hours remaining, 213.695312 MB of memory in use. ENERGY: 3772000 618.4377 1749.4454 1733.1161 100.4676 -212311.0587 18248.2391 0.0000 0.0000 34266.6118 -155594.7411 297.1778 -189861.3528 -155507.2687 298.5054 -56.6081 -23.2363 561577.6669 2.5084 2.5628 LDB: ============= START OF LOAD BALANCING ============== 9852.38 LDB: ============== END OF LOAD BALANCING =============== 9852.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9852.38 LDB: ============= START OF LOAD BALANCING ============== 9852.64 LDB: Largest compute 5796 load 0.023174 is 19.5% of average load 0.119132 LDB: Average compute 0.001348 is 1.1% of average load 0.119132 LDB: TIME 9852.64 LOAD: AVG 0.119132 MAX 0.159701 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.609 MB LDB: TIME 9852.64 LOAD: AVG 0.119132 MAX 0.159701 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.684 MB LDB: TIME 9852.64 LOAD: AVG 0.119132 MAX 0.159701 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.684 MB LDB: ============== END OF LOAD BALANCING =============== 9852.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9852.65 PRESSURE: 3773000 -117.969 -25.0394 -16.4426 -25.0401 -182.726 -58.1986 -16.4433 -58.198 29.2168 GPRESSURE: 3773000 -102.381 -21.4488 -21.8255 -113.754 -151.065 -60.6522 -7.25105 -131.624 81.0079 PRESSAVG: 3773000 -21.9946 28.8186 8.31036 28.8186 32.4013 -18.5937 8.31037 -18.5937 -1.0396 GPRESSAVG: 3773000 -22.0745 28.5566 8.39105 29.3095 32.4192 -18.9814 8.5777 -18.2092 -1.22213 TIMING: 3773000 CPU: 9850.92, 0.00256803/step Wall: 9850.92, 0.00256803/step, 4.44198 hours remaining, 211.769531 MB of memory in use. ENERGY: 3773000 621.7315 1870.0028 1752.7103 114.0709 -212246.9525 18151.9723 0.0000 0.0000 34342.2626 -155394.2023 297.8339 -189736.4649 -155303.1059 299.0628 -90.4931 -57.4793 562223.3224 3.1224 3.0408 PRESSURE: 3774000 328.704 200.053 -254.416 200.051 184.475 164.727 -254.417 164.727 33.8429 GPRESSURE: 3774000 356.166 206.217 -215.758 121.305 176.108 176.91 -307.031 166.439 112.648 PRESSAVG: 3774000 12.4437 -18.1628 -14.794 -18.1629 -11.9499 -16.4198 -14.7939 -16.4198 14.382 GPRESSAVG: 3774000 12.4218 -17.9733 -15.0326 -18.5996 -11.4881 -15.7216 -14.9126 -16.4661 14.3001 TIMING: 3774000 CPU: 9853.47, 0.0025564/step Wall: 9853.47, 0.0025564/step, 4.42116 hours remaining, 211.972656 MB of memory in use. ENERGY: 3774000 605.3729 1858.8157 1735.8719 98.0021 -212705.7578 18473.0092 0.0000 0.0000 34390.6623 -155544.0236 298.2537 -189934.6859 -155449.8930 299.2182 182.3408 214.9737 560039.6870 4.9586 5.0779 PRESSURE: 3775000 37.7548 6.91545 0.1615 6.91486 65.3538 -188.996 0.162608 -188.997 -56.2554 GPRESSURE: 3775000 25.9424 -86.4236 72.9328 12.217 140.939 -199.727 -24.5592 -100.311 -32.7525 PRESSAVG: 3775000 8.70986 -1.20482 3.1978 -1.20484 38.8006 30.3671 3.19781 30.3671 -27.6638 GPRESSAVG: 3775000 8.82107 -1.11766 3.80554 -0.789317 38.9677 30.3397 3.38495 30.2744 -27.9309 TIMING: 3775000 CPU: 9856.03, 0.00256064/step Wall: 9856.03, 0.00256064/step, 4.42778 hours remaining, 211.972656 MB of memory in use. ENERGY: 3775000 578.1074 1735.4230 1761.2045 95.9508 -212400.2955 18280.4783 0.0000 0.0000 34437.9634 -155511.1682 298.6639 -189949.1315 -155417.9307 298.9792 15.6177 44.7096 562095.4483 6.6155 6.6193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3775000 WRITING VELOCITIES TO RESTART FILE AT STEP 3775000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3775000 WRITING COORDINATES TO RESTART FILE AT STEP 3775000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3776000 -241.273 -72.5651 -149.153 -72.5657 176.702 -28.0323 -149.153 -28.0324 -201 GPRESSURE: 3776000 -184.955 -57.8894 -130.963 -97.5814 141.409 17.5655 -177.946 19.0416 -112.022 PRESSAVG: 3776000 -28.9616 -10.6698 13.7803 -10.6698 12.9771 25.6071 13.7803 25.6071 25.4673 GPRESSAVG: 3776000 -29.2529 -10.3425 13.1932 -11.218 12.8438 25.2851 14.0698 25.7435 25.7818 TIMING: 3776000 CPU: 9858.64, 0.0026061/step Wall: 9858.64, 0.0026061/step, 4.50566 hours remaining, 211.972656 MB of memory in use. ENERGY: 3776000 611.1737 1772.0256 1742.8810 102.4039 -212504.6154 18443.7235 0.0000 0.0000 34356.2387 -155476.1691 297.9551 -189832.4078 -155376.9891 298.8656 -88.5238 -51.8559 563617.3458 3.1609 3.1242 LDB: ============= START OF LOAD BALANCING ============== 9862.68 LDB: ============== END OF LOAD BALANCING =============== 9862.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9862.68 LDB: ============= START OF LOAD BALANCING ============== 9862.94 LDB: Largest compute 5796 load 0.023651 is 19.9% of average load 0.119138 LDB: Average compute 0.001344 is 1.1% of average load 0.119138 LDB: TIME 9862.94 LOAD: AVG 0.119138 MAX 0.162792 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 9862.94 LOAD: AVG 0.119138 MAX 0.162792 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: TIME 9862.94 LOAD: AVG 0.119138 MAX 0.162792 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: ============== END OF LOAD BALANCING =============== 9862.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9862.95 PRESSURE: 3777000 -230.672 110.709 -77.3963 110.708 108.029 104.959 -77.3954 104.958 14.0832 GPRESSURE: 3777000 -161.737 69.3588 -116.477 81.2028 79.898 7.55046 -56.1646 163.675 82.7637 PRESSAVG: 3777000 -25.5941 16.5548 -45.9841 16.5547 14.4467 -21.5 -45.9841 -21.5 6.75423 GPRESSAVG: 3777000 -25.7409 16.4799 -45.5157 16.5106 14.4481 -20.9938 -46.1954 -21.7997 6.71961 TIMING: 3777000 CPU: 9861.22, 0.00258352/step Wall: 9861.22, 0.00258352/step, 4.46591 hours remaining, 210.808594 MB of memory in use. ENERGY: 3777000 629.0850 1803.3835 1751.9042 107.5422 -212720.1777 18368.1536 0.0000 0.0000 34474.5730 -155585.5362 298.9814 -190060.1092 -155485.2998 298.8425 -36.1865 0.3082 560211.9060 -1.4644 -1.5244 PRESSURE: 3778000 19.0688 102.639 114.538 102.638 74.716 -11.7039 114.537 -11.704 -35.8287 GPRESSURE: 3778000 45.0061 117.991 73.6825 20.3265 76.8079 58.0714 130.313 -17.403 26.4548 PRESSAVG: 3778000 25.249 16.6559 -19.9945 16.6559 -24.6519 29.7427 -19.9945 29.7427 14.499 GPRESSAVG: 3778000 25.3101 16.3653 -20.0511 16.7127 -24.7584 29.5609 -20.175 29.7838 14.5705 TIMING: 3778000 CPU: 9863.78, 0.00255841/step Wall: 9863.78, 0.00255841/step, 4.42179 hours remaining, 210.949219 MB of memory in use. ENERGY: 3778000 591.5535 1787.0629 1714.1939 95.5155 -212532.0698 18271.6897 0.0000 0.0000 34169.3168 -155902.7375 296.3340 -190072.0543 -155809.0907 298.3628 19.3187 49.4229 561033.8052 5.0320 5.0407 PRESSURE: 3779000 284.626 -112.61 21.6606 -112.61 175.473 -81.5074 21.6596 -81.508 230.828 GPRESSURE: 3779000 294.38 -95.6641 51.6955 -145.449 171.648 -112.475 93.3485 -77.761 311.872 PRESSAVG: 3779000 -5.56504 16.6718 26.6426 16.6718 20.6227 -5.71812 26.6426 -5.7181 -33.8295 GPRESSAVG: 3779000 -5.40956 16.541 26.2179 16.5754 20.451 -5.51883 26.8276 -5.48015 -33.9519 TIMING: 3779000 CPU: 9866.35, 0.00256391/step Wall: 9866.35, 0.00256391/step, 4.43058 hours remaining, 210.949219 MB of memory in use. ENERGY: 3779000 567.5793 1798.7907 1693.9841 102.5770 -212633.9830 18546.1798 0.0000 0.0000 34529.1002 -155395.7720 299.4543 -189924.8722 -155307.5974 297.6997 230.3089 259.2999 561276.9009 -6.2573 -6.3035 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 3780000 175.956 132.738 -91.3913 132.739 131.299 -83.0213 -91.3914 -83.0224 -112.011 GPRESSURE: 3780000 185.929 108.772 -69.3116 189.882 214.475 -101.258 -88.2174 -56.4943 -108.827 PRESSAVG: 3780000 8.84139 -12.2259 -0.304775 -12.2259 2.00114 -24.6925 -0.304762 -24.6925 0.371119 GPRESSAVG: 3780000 8.47163 -11.9969 -0.331061 -11.8062 2.33256 -24.7077 0.0598769 -24.9537 0.476694 TIMING: 3780000 CPU: 9868.93, 0.00258508/step Wall: 9868.93, 0.00258508/step, 4.46645 hours remaining, 211.074219 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: 3780000 594.0021 1811.8717 1746.0647 105.0702 -212067.3670 18296.4718 0.0000 0.0000 34393.2933 -155120.5932 298.2765 -189513.8865 -155026.5661 300.0168 65.0814 97.1922 562219.5103 3.7379 3.7603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3780000 LDB: ============= START OF LOAD BALANCING ============== 9872.97 LDB: ============== END OF LOAD BALANCING =============== 9872.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9872.97 LDB: ============= START OF LOAD BALANCING ============== 9873.23 LDB: Largest compute 5796 load 0.023941 is 20.1% of average load 0.119125 LDB: Average compute 0.001339 is 1.1% of average load 0.119125 LDB: TIME 9873.24 LOAD: AVG 0.119125 MAX 0.160504 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 9873.24 LOAD: AVG 0.119125 MAX 0.160504 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 9873.24 LOAD: AVG 0.119125 MAX 0.160504 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9873.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9873.24 PRESSURE: 3781000 102.277 -154.6 -60.4649 -154.6 6.49741 -35.2954 -60.4658 -35.2947 -234.735 GPRESSURE: 3781000 124.032 -114.924 -71.0787 -224.688 41.6383 -41.9152 -85.2339 -26.844 -201.687 PRESSAVG: 3781000 -11.9039 -3.70245 -0.433469 -3.70247 3.83398 -19.2003 -0.433506 -19.2004 4.40182 GPRESSAVG: 3781000 -11.6204 -3.75698 -0.658106 -4.06675 3.73868 -19.0302 -0.586178 -19.0756 4.45729 TIMING: 3781000 CPU: 9871.52, 0.00258805/step Wall: 9871.52, 0.00258805/step, 4.47086 hours remaining, 212.539062 MB of memory in use. ENERGY: 3781000 587.4771 1818.7390 1732.6276 98.7902 -211891.7591 18052.3734 0.0000 0.0000 34557.5335 -155044.2183 299.7009 -189601.7518 -154946.9489 300.0427 -41.9870 -12.0054 562739.3462 -1.2227 -1.1415 PRESSURE: 3782000 -133.933 -67.8652 96.413 -67.8655 -111.615 -0.126818 96.4134 -0.125008 -51.6486 GPRESSURE: 3782000 -106.781 -124.913 112.116 -71.6524 -47.7507 73.928 102.374 10.1821 -33.5208 PRESSAVG: 3782000 -12.1066 20.4972 -12.8356 20.4972 22.6402 -50.0056 -12.8356 -50.0056 1.272 GPRESSAVG: 3782000 -11.9567 21.0528 -12.7732 20.4084 22.536 -50.1742 -12.589 -50.4354 1.46678 TIMING: 3782000 CPU: 9874.08, 0.00256449/step Wall: 9874.08, 0.00256449/step, 4.42944 hours remaining, 212.742188 MB of memory in use. ENERGY: 3782000 587.6852 1750.3162 1729.4263 96.1621 -211743.2587 17961.7132 0.0000 0.0000 34591.6111 -155026.3447 299.9964 -189617.9558 -154934.4980 299.7782 -99.0657 -62.6840 562346.5756 3.9352 4.0154 PRESSURE: 3783000 378.134 75.6617 -23.9824 75.6611 -81.2791 -57.9435 -23.9828 -57.9424 -98.9518 GPRESSURE: 3783000 376.112 -2.44182 6.05682 51.4041 -23.2209 -91.8515 -16.9712 -152.319 -36.5766 PRESSAVG: 3783000 4.76943 -13.5562 -9.97297 -13.5561 31.3955 7.81101 -9.97296 7.81103 -14.6338 GPRESSAVG: 3783000 4.66958 -14.2696 -9.77744 -13.2253 31.9278 8.04369 -10.3744 7.83335 -14.8299 TIMING: 3783000 CPU: 9876.65, 0.0025672/step Wall: 9876.65, 0.0025672/step, 4.43341 hours remaining, 212.742188 MB of memory in use. ENERGY: 3783000 616.7139 1743.4246 1746.3794 104.9670 -212606.2832 18506.6420 0.0000 0.0000 34699.2271 -155188.9293 300.9297 -189888.1563 -155093.0449 300.1723 65.9675 105.4381 560582.8833 7.1770 7.2558 PRESSURE: 3784000 90.8964 12.6633 17.253 12.6626 239.495 169.198 17.2542 169.198 86.2472 GPRESSURE: 3784000 96.1872 18.7612 43.5952 88.5898 276.651 133.605 4.51268 78.0756 153.175 PRESSAVG: 3784000 -21.6671 -13.7246 7.90671 -13.7246 -6.2746 -3.14733 7.90672 -3.14735 18.3133 GPRESSAVG: 3784000 -21.3851 -13.8439 7.79472 -13.5681 -6.42409 -3.40328 8.13162 -3.4005 18.3036 TIMING: 3784000 CPU: 9879.23, 0.00257535/step Wall: 9879.23, 0.00257535/step, 4.44678 hours remaining, 212.742188 MB of memory in use. ENERGY: 3784000 550.7460 1736.0472 1725.0451 106.0609 -212642.2843 18452.1626 0.0000 0.0000 34400.3449 -155671.8776 298.3376 -190072.2225 -155579.8234 298.4564 138.8796 175.3380 561267.1254 -3.2095 -3.1685 LDB: ============= START OF LOAD BALANCING ============== 9883.26 LDB: ============== END OF LOAD BALANCING =============== 9883.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9883.27 LDB: ============= START OF LOAD BALANCING ============== 9883.52 LDB: Largest compute 5796 load 0.023742 is 19.9% of average load 0.119119 LDB: Average compute 0.001344 is 1.1% of average load 0.119119 LDB: TIME 9883.53 LOAD: AVG 0.119119 MAX 0.158645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 9883.53 LOAD: AVG 0.119119 MAX 0.158645 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: TIME 9883.53 LOAD: AVG 0.119119 MAX 0.158645 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: ============== END OF LOAD BALANCING =============== 9883.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9883.53 PRESSURE: 3785000 -280.814 10.2854 31.7432 10.2855 127.164 57.0747 31.7443 57.0767 52.5287 GPRESSURE: 3785000 -225.503 31.2032 9.0369 88.7858 173.789 135.151 41.9937 36.1058 52.0187 PRESSAVG: 3785000 -6.86725 0.281511 -13.5474 0.281506 14.1934 15.9809 -13.5474 15.9809 4.15114 GPRESSAVG: 3785000 -6.85852 0.715325 -13.574 0.0757197 14.1077 15.9105 -13.4635 16.0211 4.23658 TIMING: 3785000 CPU: 9881.81, 0.00258406/step Wall: 9881.81, 0.00258406/step, 4.46109 hours remaining, 212.796875 MB of memory in use. ENERGY: 3785000 666.7468 1783.7538 1714.8286 98.3928 -213155.5345 18642.8547 0.0000 0.0000 34350.3047 -155898.6532 297.9037 -190248.9579 -155801.8447 298.2921 -33.7071 0.1018 560837.0317 3.8258 3.8286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3785000 WRITING COORDINATES TO DCD FILE MD.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 -292.488 24.7359 86.4236 24.7363 138.275 -67.9669 86.4223 -67.9663 -45.2464 GPRESSURE: 3786000 -243.198 28.3173 118.721 -29.2466 161.262 -103.028 104.582 -43.9237 -16.2498 PRESSAVG: 3786000 -11.1362 0.261412 15.949 0.261394 -4.02485 7.38801 15.949 7.38807 20.8201 GPRESSAVG: 3786000 -11.2637 -0.0161068 15.8212 0.430289 -3.89121 7.61963 16.03 8.24023 20.7777 TIMING: 3786000 CPU: 9884.43, 0.00262166/step Wall: 9884.43, 0.00262166/step, 4.52528 hours remaining, 213.121094 MB of memory in use. ENERGY: 3786000 652.8416 1790.3335 1719.9848 116.5956 -212784.6887 18291.2559 0.0000 0.0000 34364.2071 -155849.4702 298.0242 -190213.6773 -155763.3933 297.6254 -66.4867 -32.7287 560538.5348 1.8864 1.8743 PRESSURE: 3787000 -90.9829 -175.903 -54.9333 -175.903 145.795 99.5321 -54.9324 99.5317 55.9622 GPRESSURE: 3787000 -83.576 -111.417 -95.4444 -179.534 188.595 72.4722 -91.5196 86.1192 108.416 PRESSAVG: 3787000 5.20778 17.9537 -16.763 17.9537 -35.6451 15.1376 -16.763 15.1377 27.6717 GPRESSAVG: 3787000 5.41834 18.0243 -16.613 18.0999 -35.6359 14.8377 -17.033 14.8579 27.6798 TIMING: 3787000 CPU: 9887, 0.00256546/step Wall: 9887, 0.00256546/step, 4.42755 hours remaining, 213.121094 MB of memory in use. ENERGY: 3787000 611.9656 1795.3342 1742.8490 101.9636 -213113.3691 18429.8605 0.0000 0.0000 34300.7774 -156130.6188 297.4741 -190431.3962 -156031.2368 297.6277 36.9249 71.1450 560425.2509 -0.9219 -0.8459 PRESSURE: 3788000 -237.677 202.813 -4.35045 202.814 189.53 49.7926 -4.35068 49.7922 86.1134 GPRESSURE: 3788000 -223.668 112.943 -2.02783 234.692 208.275 109.586 -71.2328 14.8121 149.164 PRESSAVG: 3788000 19.9853 0.704218 -34.5644 0.704214 12.9593 9.45526 -34.5644 9.45531 -10.3285 GPRESSAVG: 3788000 20.2405 1.00638 -34.6843 0.588851 13.0094 9.62396 -34.547 9.26997 -10.4877 TIMING: 3788000 CPU: 9889.56, 0.00256098/step Wall: 9889.56, 0.00256098/step, 4.41911 hours remaining, 213.121094 MB of memory in use. ENERGY: 3788000 559.7504 1803.4305 1731.1427 100.0342 -212644.1232 18425.2725 0.0000 0.0000 34298.0756 -155726.4173 297.4507 -190024.4929 -155631.8025 297.8874 12.6557 44.5900 562593.0762 7.5387 7.5874 LDB: ============= START OF LOAD BALANCING ============== 9893.59 LDB: ============== END OF LOAD BALANCING =============== 9893.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9893.59 LDB: ============= START OF LOAD BALANCING ============== 9893.85 LDB: Largest compute 5796 load 0.022566 is 18.9% of average load 0.119122 LDB: Average compute 0.001343 is 1.1% of average load 0.119122 LDB: TIME 9893.85 LOAD: AVG 0.119122 MAX 0.159558 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.668 MB LDB: TIME 9893.85 LOAD: AVG 0.119122 MAX 0.159558 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 9893.85 LOAD: AVG 0.119122 MAX 0.159558 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 9893.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9893.86 PRESSURE: 3789000 -108.397 -130.469 52.8534 -130.469 -50.8106 -215.488 52.8536 -215.488 238.88 GPRESSURE: 3789000 -120.071 -122.433 -14.9812 -154.968 12.438 -144.043 59.4979 -290.9 295.104 PRESSAVG: 3789000 -29.5973 13.5546 -43.1643 13.5546 28.8147 23.0796 -43.1643 23.0796 8.49562 GPRESSAVG: 3789000 -29.6683 13.6623 -42.8956 13.4224 28.9224 23.2722 -43.1073 22.9654 8.67798 TIMING: 3789000 CPU: 9892.13, 0.00256724/step Wall: 9892.13, 0.00256724/step, 4.4292 hours remaining, 211.574219 MB of memory in use. ENERGY: 3789000 590.6415 1810.4220 1734.5123 101.8213 -212624.1507 18318.7912 0.0000 0.0000 34555.5375 -155512.4249 299.6835 -190067.9624 -155419.0521 298.3978 26.5575 62.4905 562237.1890 2.5710 2.6441 PRESSURE: 3790000 55.2922 154.035 49.133 154.035 -62.9953 -2.58755 49.132 -2.586 2.67931 GPRESSURE: 3790000 116.954 127.905 72.8438 190.812 -57.4187 -52.659 81.6967 33.8994 19.5014 PRESSAVG: 3790000 -5.78007 -24.5935 -6.26204 -24.5935 11.2192 -4.53758 -6.26207 -4.53755 -3.53857 GPRESSAVG: 3790000 -5.78933 -25.0046 -6.20089 -24.4077 11.3484 -4.55378 -6.54806 -4.4972 -3.43249 TIMING: 3790000 CPU: 9894.69, 0.00255944/step Wall: 9894.69, 0.00255944/step, 4.41504 hours remaining, 211.574219 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: 3790000 617.6173 1811.4149 1751.6169 92.7596 -212383.9092 18287.5476 0.0000 0.0000 34403.1808 -155419.7722 298.3622 -189822.9530 -155321.5792 298.8268 -1.6746 26.3457 560663.3791 0.6335 0.7088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3790000 WRITING COORDINATES TO DCD FILE MD.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 88.7611 73.3726 -94.3548 73.3727 -29.5928 127.221 -94.3559 127.219 149.859 GPRESSURE: 3791000 105.798 106.605 -49.7941 121.223 6.07938 65.4295 -69.1612 140.589 200.558 PRESSAVG: 3791000 -11.7286 10.6641 9.87123 10.6641 -33.6711 -7.20905 9.87122 -7.20906 39.8033 GPRESSAVG: 3791000 -11.9292 10.8709 10.1396 10.9661 -33.7389 -7.39701 10.0738 -6.86181 39.737 TIMING: 3791000 CPU: 9897.34, 0.00265186/step Wall: 9897.34, 0.00265186/step, 4.57372 hours remaining, 211.574219 MB of memory in use. ENERGY: 3791000 595.6226 1748.3106 1740.5522 99.1926 -212277.2712 18403.0694 0.0000 0.0000 34299.9040 -155390.6198 297.4666 -189690.5238 -155296.8395 298.9395 69.6757 104.1451 562052.9122 -1.8655 -1.9771 PRESSURE: 3792000 38.2663 0.635573 174.455 0.635369 -111.646 178.797 174.454 178.796 248.205 GPRESSURE: 3792000 -5.17008 -85.8294 215.063 39.6038 -66.2335 169.009 148.996 147.89 345.67 PRESSAVG: 3792000 -9.60915 15.0282 -10.3395 15.0282 -17.9643 25.9035 -10.3395 25.9035 39.9416 GPRESSAVG: 3792000 -9.79952 14.6716 -10.514 14.9042 -17.7918 25.7998 -10.0214 25.8354 39.8055 TIMING: 3792000 CPU: 9899.9, 0.00256695/step Wall: 9899.9, 0.00256695/step, 4.42656 hours remaining, 211.574219 MB of memory in use. ENERGY: 3792000 576.2825 1767.8400 1752.2863 102.3271 -212237.7084 18287.5506 0.0000 0.0000 34589.7187 -155161.7031 299.9800 -189751.4217 -155065.7716 298.8045 58.2751 91.4223 563255.4086 4.1227 4.0714 LDB: ============= START OF LOAD BALANCING ============== 9903.94 LDB: ============== END OF LOAD BALANCING =============== 9903.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9903.94 LDB: ============= START OF LOAD BALANCING ============== 9904.2 LDB: Largest compute 5796 load 0.023849 is 20.0% of average load 0.119106 LDB: Average compute 0.001343 is 1.1% of average load 0.119106 LDB: TIME 9904.21 LOAD: AVG 0.119106 MAX 0.160884 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.32 MB LDB: TIME 9904.21 LOAD: AVG 0.119106 MAX 0.160884 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: TIME 9904.21 LOAD: AVG 0.119106 MAX 0.160884 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.523 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9904.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9904.21 PRESSURE: 3793000 -7.7101 64.2545 3.85994 64.2549 -108.405 158.73 3.85927 158.729 -200.683 GPRESSURE: 3793000 -14.9119 51.9171 -139.983 78.2018 -110.403 226.182 63.65 139.126 -99.2678 PRESSAVG: 3793000 -5.4273 10.6561 8.49292 10.6562 -2.60925 15.3623 8.49288 15.3623 12.4293 GPRESSAVG: 3793000 -5.01181 11.0062 8.24376 10.2361 -2.81472 15.7612 8.86406 14.8275 12.3908 TIMING: 3793000 CPU: 9902.49, 0.00258391/step Wall: 9902.49, 0.00258391/step, 4.45509 hours remaining, 212.027344 MB of memory in use. ENERGY: 3793000 593.9046 1806.2548 1724.1849 98.3098 -211866.4122 17983.2952 0.0000 0.0000 34471.2915 -155189.1715 298.9529 -189660.4630 -155100.4359 299.5699 -105.5993 -74.8609 561984.9933 1.4643 1.5214 PRESSURE: 3794000 29.9986 57.7491 -8.90273 57.7495 49.6799 55.7606 -8.90303 55.7605 -64.1466 GPRESSURE: 3794000 41.883 146.368 45.8075 32.1685 105.926 66.2835 -5.78932 113.962 -31.6937 PRESSAVG: 3794000 -3.98336 -12.2866 1.57756 -12.2866 32.8903 -5.34352 1.57758 -5.34355 -24.4254 GPRESSAVG: 3794000 -3.81666 -12.3937 1.64336 -11.6995 32.74 -5.62679 1.72792 -5.01982 -24.3706 TIMING: 3794000 CPU: 9905.05, 0.00256109/step Wall: 9905.05, 0.00256109/step, 4.41504 hours remaining, 212.230469 MB of memory in use. ENERGY: 3794000 547.5744 1803.8277 1714.9544 92.3017 -212267.1493 18208.3446 0.0000 0.0000 34635.3461 -155264.8004 300.3757 -189900.1465 -155165.6314 299.7530 5.1773 38.7050 561059.9528 1.4938 1.5176 PRESSURE: 3795000 -95.8788 -79.697 125.456 -79.6966 -27.5163 5.17245 125.456 5.17349 -249.186 GPRESSURE: 3795000 -109.643 -100.764 116.381 -1.27071 44.6431 -43.5937 89.5247 30.2295 -214.747 PRESSAVG: 3795000 12.469 -12.5752 -15.4658 -12.5752 -24.8024 -20.6159 -15.4658 -20.6159 22.3113 GPRESSAVG: 3795000 12.1629 -12.5728 -15.0974 -12.4928 -24.4175 -20.5776 -15.7477 -20.6015 22.2184 TIMING: 3795000 CPU: 9907.61, 0.00256496/step Wall: 9907.61, 0.00256496/step, 4.42099 hours remaining, 212.230469 MB of memory in use. ENERGY: 3795000 622.8618 1783.9167 1760.6221 105.2169 -212076.3573 18025.2978 0.0000 0.0000 34750.4865 -155027.9553 301.3742 -189778.4418 -154938.5518 299.6646 -124.1938 -93.2490 560536.8094 3.3260 3.3213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3795000 WRITING COORDINATES TO DCD FILE MD.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 -21.4419 5.39524 -181.6 5.39436 9.12562 -111.243 -181.6 -111.244 0.00547235 GPRESSURE: 3796000 -24.0317 -10.4373 -148.009 -3.86735 111.897 -121.413 -176.157 -96.3922 -0.968477 PRESSAVG: 3796000 0.732809 -13.889 -12.6698 -13.889 30.7089 -19.0711 -12.6699 -19.0711 -35.402 GPRESSAVG: 3796000 0.890294 -14.1206 -12.8405 -14.2616 30.4175 -19.3607 -12.1897 -19.2494 -35.3341 TIMING: 3796000 CPU: 9910.2, 0.00258311/step Wall: 9910.2, 0.00258311/step, 4.45157 hours remaining, 212.230469 MB of memory in use. ENERGY: 3796000 562.1832 1768.0203 1755.7097 105.3928 -211969.4530 18132.7902 0.0000 0.0000 34428.4637 -155216.8931 298.5815 -189645.3568 -155120.6468 299.7119 -4.1036 28.9656 562264.0183 -1.3201 -1.3421 LDB: ============= START OF LOAD BALANCING ============== 9914.23 LDB: ============== END OF LOAD BALANCING =============== 9914.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9914.24 LDB: ============= START OF LOAD BALANCING ============== 9914.49 LDB: Largest compute 5796 load 0.022484 is 18.9% of average load 0.119190 LDB: Average compute 0.001338 is 1.1% of average load 0.119190 LDB: TIME 9914.5 LOAD: AVG 0.11919 MAX 0.160554 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.777 MB LDB: TIME 9914.5 LOAD: AVG 0.11919 MAX 0.160554 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: TIME 9914.5 LOAD: AVG 0.11919 MAX 0.160554 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: ============== END OF LOAD BALANCING =============== 9914.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9914.5 PRESSURE: 3797000 38.5209 68.1175 -41.8078 68.1167 -222.526 -65.3929 -41.8067 -65.3919 -216.712 GPRESSURE: 3797000 70.3972 76.2762 -113.824 109.238 -199.465 -78.1292 45.0948 -91.0724 -179.341 PRESSAVG: 3797000 -0.071331 36.8927 -14.6958 36.8927 8.1858 -15.381 -14.6958 -15.381 18.9941 GPRESSAVG: 3797000 0.176194 36.7096 -14.5915 37.4491 8.218 -15.5329 -14.9899 -15.2327 18.7647 TIMING: 3797000 CPU: 9912.78, 0.00258376/step Wall: 9912.78, 0.00258376/step, 4.45197 hours remaining, 210.234375 MB of memory in use. ENERGY: 3797000 641.7142 1805.4850 1740.1311 108.4268 -211819.6802 18063.5179 0.0000 0.0000 34509.7800 -154950.6252 299.2867 -189460.4052 -154854.4419 300.1715 -133.5722 -102.8027 563591.9332 9.0362 9.0530 PRESSURE: 3798000 124.487 83.025 -209.142 83.0244 -177.554 -24.3699 -209.142 -24.3695 -108.96 GPRESSURE: 3798000 105.085 71.6424 -223.266 74.331 -111.303 32.0301 -252.789 -73.2603 -67.1542 PRESSAVG: 3798000 -7.34515 -9.81504 13.9775 -9.81501 -1.17223 24.8692 13.9775 24.8691 1.94021 GPRESSAVG: 3798000 -7.30388 -9.90764 13.6466 -10.0752 -0.767597 25.3319 13.6855 24.7234 1.7279 TIMING: 3798000 CPU: 9915.35, 0.00256591/step Wall: 9915.35, 0.00256591/step, 4.42049 hours remaining, 210.234375 MB of memory in use. ENERGY: 3798000 625.4073 1784.2881 1771.8003 95.0331 -211845.2831 18100.6893 0.0000 0.0000 34497.0381 -154971.0269 299.1762 -189468.0651 -154888.5902 300.0595 -54.0091 -24.4574 562153.9292 -2.1924 -2.1145 PRESSURE: 3799000 -106.622 -141.054 32.4604 -141.055 27.287 -113.613 32.4595 -113.614 -230.307 GPRESSURE: 3799000 -33.4776 -120.079 46.3818 -187.552 74.0011 -139.774 16.1135 -115.442 -247.376 PRESSAVG: 3799000 22.0811 5.88114 1.1326 5.8811 -13.6595 -4.07523 1.1326 -4.07523 -6.17374 GPRESSAVG: 3799000 22.27 5.97344 1.42776 6.41197 -13.9032 -4.30296 1.35353 -3.98716 -6.03782 TIMING: 3799000 CPU: 9917.92, 0.00256849/step Wall: 9917.92, 0.00256849/step, 4.42422 hours remaining, 210.234375 MB of memory in use. ENERGY: 3799000 629.4080 1760.6353 1732.6226 119.2687 -212364.9706 18211.6196 0.0000 0.0000 34475.0318 -155436.3847 298.9854 -189911.4165 -155332.9653 299.8073 -103.2137 -68.9508 562344.9103 0.7493 0.7763 WRITING VELOCITIES TO RESTART FILE AT STEP 3800000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3800000 WRITING COORDINATES TO RESTART FILE AT STEP 3800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3800000 15.9032 -43.1212 13.1183 -43.1221 -179.282 -178.552 13.1186 -178.553 -42.8974 GPRESSURE: 3800000 59.5792 -123.613 46.5758 -117.063 -156.763 -160.963 21.8614 -177.367 -8.99093 PRESSAVG: 3800000 -19.0593 5.17508 -5.48727 5.17504 39.5138 5.70588 -5.48725 5.70589 -13.8511 GPRESSAVG: 3800000 -19.2062 4.99961 -5.7709 4.9582 39.4341 5.73761 -5.60164 6.02307 -13.4331 TIMING: 3800000 CPU: 9920.5, 0.00258371/step Wall: 9920.5, 0.00258371/step, 4.44973 hours remaining, 210.234375 MB of memory 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 602.0733 1798.0189 1755.2904 91.2163 -212257.1019 18146.7808 0.0000 0.0000 34705.5424 -155158.1798 300.9845 -189863.7222 -155068.1604 299.4420 -68.7586 -35.3916 562306.5826 2.2011 2.2649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800000 LDB: ============= START OF LOAD BALANCING ============== 9924.54 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9924.54 LDB: =============== DONE WITH MIGRATION ================ 9924.54 LDB: ============= START OF LOAD BALANCING ============== 9924.8 LDB: Largest compute 5796 load 0.023152 is 19.4% of average load 0.119084 LDB: Average compute 0.001343 is 1.1% of average load 0.119084 LDB: TIME 9924.8 LOAD: AVG 0.119084 MAX 0.159635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 9924.8 LOAD: AVG 0.119084 MAX 0.159635 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 9924.8 LOAD: AVG 0.119084 MAX 0.159635 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 9924.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9924.81 PRESSURE: 3801000 -223.416 40.644 74.7276 40.6438 -310.995 -95.1263 74.7263 -95.1252 35.4212 GPRESSURE: 3801000 -129.197 43.5573 53.6651 -11.259 -329.82 -89.5327 107.401 -125.142 62.0129 PRESSAVG: 3801000 -32.1839 17.4551 -2.11963 17.4552 38.5996 4.50741 -2.11959 4.50737 9.18007 GPRESSAVG: 3801000 -32.1019 17.2874 -2.20953 17.6162 38.6459 4.57872 -2.10965 4.16469 8.89382 TIMING: 3801000 CPU: 9923.08, 0.0025788/step Wall: 9923.08, 0.0025788/step, 4.44055 hours remaining, 210.746094 MB of memory in use. ENERGY: 3801000 585.3166 1755.7554 1738.6836 90.7420 -212191.4276 18069.4388 0.0000 0.0000 34841.3452 -155110.1460 302.1622 -189951.4912 -155007.3595 300.3547 -166.3299 -132.3347 561905.1094 5.1986 5.1459 PRESSURE: 3802000 -104.195 104.57 163.331 104.569 60.9101 68.2628 163.332 68.2629 -99.5288 GPRESSURE: 3802000 -78.3817 97.8892 159.075 176.057 111.905 106.885 194.279 114.746 -77.7625 PRESSAVG: 3802000 -0.146934 -24.2086 -16.5118 -24.2086 16.0151 5.26439 -16.5118 5.26444 -10.6886 GPRESSAVG: 3802000 -0.178222 -24.2226 -16.3429 -24.0155 15.9759 4.77593 -16.628 5.25059 -10.6735 TIMING: 3802000 CPU: 9925.64, 0.00255913/step Wall: 9925.64, 0.00255913/step, 4.40596 hours remaining, 210.746094 MB of memory in use. ENERGY: 3802000 641.7340 1744.1434 1755.6667 93.1162 -212066.7625 18116.0777 0.0000 0.0000 34381.7552 -155334.2694 298.1764 -189716.0245 -155236.9289 299.7147 -47.6047 -14.7463 562472.1901 1.7265 1.7080 PRESSURE: 3803000 -47.7241 81.7022 -78.7168 81.7026 -36.0282 11.0818 -78.7165 11.0816 -97.7272 GPRESSURE: 3803000 -4.70939 72.7629 -153.806 81.6616 -40.0045 86.3879 -69.9793 -36.5786 -41.9883 PRESSAVG: 3803000 2.29917 15.4738 -14.3402 15.4738 2.68063 -21.8104 -14.3402 -21.8104 -23.2605 GPRESSAVG: 3803000 2.52238 15.6141 -14.4705 15.1148 2.62193 -21.6297 -14.1366 -21.7325 -23.3593 TIMING: 3803000 CPU: 9928.21, 0.00256797/step Wall: 9928.21, 0.00256797/step, 4.42047 hours remaining, 210.746094 MB of memory in use. ENERGY: 3803000 607.1918 1746.4986 1738.1656 93.2448 -212273.9552 18222.1649 0.0000 0.0000 34527.8378 -155338.8517 299.4433 -189866.6895 -155253.3635 299.2944 -60.4932 -28.9007 562370.2567 -6.0936 -6.0717 PRESSURE: 3804000 -139.561 52.0735 38.1574 52.0733 -343.287 102.588 38.1567 102.589 -41.2342 GPRESSURE: 3804000 -108.022 88.0155 138.657 16.9718 -316.009 15.9548 -1.07186 117.705 -12.6577 PRESSAVG: 3804000 3.49218 -14.4569 -31.3239 -14.4569 9.91546 2.26124 -31.3239 2.26127 2.05299 GPRESSAVG: 3804000 3.28512 -14.3511 -31.3137 -14.4242 10.1473 2.32618 -31.2556 2.54618 2.13813 TIMING: 3804000 CPU: 9930.78, 0.00257056/step Wall: 9930.78, 0.00257056/step, 4.42421 hours remaining, 210.746094 MB of memory in use. ENERGY: 3804000 579.8309 1789.5267 1740.3661 96.1703 -212031.4300 18083.9143 0.0000 0.0000 34310.3341 -155431.2876 297.5570 -189741.6218 -155338.9406 298.5449 -174.6938 -145.5632 563901.1223 5.1535 5.1902 LDB: ============= START OF LOAD BALANCING ============== 9934.81 LDB: ============== END OF LOAD BALANCING =============== 9934.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9934.81 LDB: ============= START OF LOAD BALANCING ============== 9935.07 LDB: Largest compute 5796 load 0.023106 is 19.4% of average load 0.119151 LDB: Average compute 0.001340 is 1.1% of average load 0.119151 LDB: TIME 9935.08 LOAD: AVG 0.119151 MAX 0.159019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 9935.08 LOAD: AVG 0.119151 MAX 0.159019 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 9935.08 LOAD: AVG 0.119151 MAX 0.159019 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: ============== END OF LOAD BALANCING =============== 9935.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9935.08 PRESSURE: 3805000 -59.5787 65.4348 26.6343 65.4332 -34.9735 52.6273 26.6336 52.6251 -133.327 GPRESSURE: 3805000 -13.331 39.47 97.4481 45.0924 31.4839 -36.5127 24.8806 82.1606 -137.757 PRESSAVG: 3805000 -5.1503 12.8133 3.39128 12.8133 -12.5917 -15.3025 3.39127 -15.3025 -5.27065 GPRESSAVG: 3805000 -5.03073 12.4524 3.78916 13.0909 -12.8799 -14.7824 3.22674 -15.2933 -5.02093 TIMING: 3805000 CPU: 9933.35, 0.00257927/step Wall: 9933.35, 0.00257927/step, 4.4385 hours remaining, 211.257812 MB of memory in use. ENERGY: 3805000 604.4787 1754.4011 1732.4245 106.6547 -212589.1498 18281.2731 0.0000 0.0000 34587.2570 -155522.6608 299.9586 -190109.9178 -155421.5554 298.7603 -75.9598 -39.8682 561998.4259 -7.6709 -7.6439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3805000 WRITING COORDINATES TO DCD FILE MD.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 144.557 -85.5944 62.15 -85.5953 167.842 94.3231 62.1506 94.3215 9.82572 GPRESSURE: 3806000 168.683 -183.402 -56.6437 -125.272 224.194 39.7618 150.419 122.168 13.7275 PRESSAVG: 3806000 5.26746 -3.8533 -22.6189 -3.85332 -29.1852 -3.51311 -22.6189 -3.51305 21.1721 GPRESSAVG: 3806000 5.21074 -3.6932 -22.4666 -4.09079 -28.6214 -4.4234 -22.8894 -3.2847 20.6898 TIMING: 3806000 CPU: 9936, 0.00264358/step Wall: 9936, 0.00264358/step, 4.54842 hours remaining, 211.257812 MB of memory in use. ENERGY: 3806000 613.6450 1750.7195 1771.8268 99.6183 -212710.5888 18482.8016 0.0000 0.0000 34425.5759 -155566.4017 298.5564 -189991.9776 -155471.2545 298.3159 107.4081 135.5346 562106.0335 -0.9152 -0.9070 PRESSURE: 3807000 -83.0618 26.0309 -41.2466 26.0294 73.6673 117.421 -41.2473 117.421 -91.5972 GPRESSURE: 3807000 -58.0727 -34.889 -46.867 115.745 87.1004 119.386 -61.0053 146.455 -29.3969 PRESSAVG: 3807000 4.61909 -1.18068 -8.14098 -1.18069 25.7039 -27.0299 -8.14098 -27.0299 -29.0173 GPRESSAVG: 3807000 4.46229 -1.37511 -8.30248 -1.31437 25.7412 -27.0016 -8.40927 -27.3417 -28.8663 TIMING: 3807000 CPU: 9938.56, 0.00256277/step Wall: 9938.56, 0.00256277/step, 4.40868 hours remaining, 211.257812 MB of memory in use. ENERGY: 3807000 606.1621 1800.3824 1728.6934 99.0926 -212371.6014 18245.2431 0.0000 0.0000 34299.6492 -155592.3786 297.4643 -189892.0278 -155502.9205 298.9557 -33.6639 -0.1231 559726.3213 0.4352 0.4457 PRESSURE: 3808000 -262.93 -94.778 40.6673 -94.7772 -24.2603 241.287 40.6668 241.288 101.198 GPRESSURE: 3808000 -240.098 -94.5318 17.4926 -100.537 -35.4562 307.156 8.94776 134.821 190.365 PRESSAVG: 3808000 -20.009 -33.8325 8.67385 -33.8325 30.6313 15.5962 8.67382 15.5962 -11.1989 GPRESSAVG: 3808000 -20.0518 -33.6394 8.44076 -34.0988 30.8521 15.8208 8.83755 15.8027 -11.3263 TIMING: 3808000 CPU: 9941.13, 0.00256474/step Wall: 9941.13, 0.00256474/step, 4.41135 hours remaining, 211.257812 MB of memory in use. ENERGY: 3808000 587.1856 1772.7537 1733.5424 104.4596 -212551.4139 18221.3130 0.0000 0.0000 34510.5669 -155621.5928 299.2935 -190132.1596 -155521.2886 298.3128 -61.9974 -28.3964 561964.8795 -0.1922 -0.1753 LDB: ============= START OF LOAD BALANCING ============== 9945.16 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9945.16 LDB: =============== DONE WITH MIGRATION ================ 9945.16 LDB: ============= START OF LOAD BALANCING ============== 9945.42 LDB: Largest compute 5796 load 0.023325 is 19.6% of average load 0.119227 LDB: Average compute 0.001345 is 1.1% of average load 0.119227 LDB: TIME 9945.43 LOAD: AVG 0.119227 MAX 0.159597 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 9945.43 LOAD: AVG 0.119227 MAX 0.159597 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: TIME 9945.43 LOAD: AVG 0.119227 MAX 0.159597 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9945.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9945.43 PRESSURE: 3809000 -3.42342 38.1935 60.7744 38.1937 -275.269 -225.163 60.7742 -225.163 4.09494 GPRESSURE: 3809000 -8.43352 198.693 24.5843 -12.0411 -236.338 -144.722 53.4609 -247.554 71.7367 PRESSAVG: 3809000 -9.47878 7.95128 -13.6456 7.9513 -15.7875 9.36043 -13.6456 9.36047 26.9031 GPRESSAVG: 3809000 -9.05207 8.1388 -13.0484 8.04791 -15.9599 9.66114 -13.4192 9.23939 26.5499 TIMING: 3809000 CPU: 9943.71, 0.00258093/step Wall: 9943.71, 0.00258093/step, 4.43848 hours remaining, 210.234375 MB of memory in use. ENERGY: 3809000 609.7876 1762.4282 1750.3774 96.2782 -212771.0899 18275.0664 0.0000 0.0000 34515.1221 -155762.0300 299.3330 -190277.1521 -155670.7063 298.1919 -91.5323 -57.6783 562014.3471 0.5456 0.5126 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3810000 WRITING COORDINATES TO RESTART FILE AT STEP 3810000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3810000 -104.399 -277.803 57.7744 -277.803 28.9809 -26.0002 57.7741 -25.9992 38.1806 GPRESSURE: 3810000 -114.777 -198.631 94.4433 -294.291 97.0822 36.0072 30.6962 -76.5115 80.1847 PRESSAVG: 3810000 31.1414 -21.022 -0.667725 -21.022 -7.63706 3.60627 -0.667763 3.60622 -27.0267 GPRESSAVG: 3810000 30.5769 -20.7661 -0.595443 -21.0269 -7.46179 3.82026 -0.899849 3.26282 -26.7464 TIMING: 3810000 CPU: 9946.29, 0.00257921/step Wall: 9946.29, 0.00257921/step, 4.43481 hours remaining, 210.234375 MB of memory 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 612.2136 1791.6251 1705.0216 109.6251 -212783.4144 18364.8234 0.0000 0.0000 34285.5053 -155914.6003 297.3417 -190200.1056 -155820.9714 297.7217 -12.4125 20.8300 561555.4823 -1.1741 -1.2104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3810000 WRITING VELOCITIES TO RESTART FILE AT STEP 3810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3811000 0.740672 -76.2013 -34.6789 -76.2014 -172.283 -111.727 -34.6788 -111.727 46.3388 GPRESSURE: 3811000 48.576 7.19624 -15.5466 -117.222 -74.3052 -80.1397 -113.039 -129.615 -8.06527 PRESSAVG: 3811000 16.0525 -4.19589 -9.82985 -4.19589 -0.208666 20.0264 -9.82986 20.0264 -18.9313 GPRESSAVG: 3811000 16.5217 -4.16614 -9.57195 -3.79464 -0.278996 19.7528 -9.58243 20.0794 -19.2058 TIMING: 3811000 CPU: 9948.86, 0.00257168/step Wall: 9948.86, 0.00257168/step, 4.42114 hours remaining, 210.234375 MB of memory in use. ENERGY: 3811000 614.1422 1701.1343 1755.9393 94.1655 -212626.4989 18242.7966 0.0000 0.0000 34367.4015 -155850.9195 298.0519 -190218.3210 -155754.7421 298.2368 -41.7344 -11.2648 561391.0468 -1.0292 -0.9877 PRESSURE: 3812000 -111.089 74.5067 -97.1382 74.5067 279.004 83.5864 -97.1395 83.587 102.787 GPRESSURE: 3812000 -32.8865 96.0422 -114.753 96.8478 276.097 97.9643 -64.8975 74.0449 135.649 PRESSAVG: 3812000 15.904 6.32287 12.4365 6.32285 -22.2372 -1.86333 12.4365 -1.86332 20.9836 GPRESSAVG: 3812000 15.6248 6.17775 12.1036 6.1948 -22.2099 -1.73213 12.1795 -2.16191 21.1394 TIMING: 3812000 CPU: 9951.43, 0.00256829/step Wall: 9951.43, 0.00256829/step, 4.4146 hours remaining, 210.234375 MB of memory in use. ENERGY: 3812000 595.2910 1792.7962 1721.6231 97.7295 -213178.6342 18694.3733 0.0000 0.0000 34371.5206 -155905.3005 298.0877 -190276.8211 -155802.4172 297.1817 90.2340 126.2867 562079.1329 4.8835 4.8514 LDB: ============= START OF LOAD BALANCING ============== 9955.46 LDB: ============== END OF LOAD BALANCING =============== 9955.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9955.46 LDB: ============= START OF LOAD BALANCING ============== 9955.72 LDB: Largest compute 5796 load 0.023448 is 19.7% of average load 0.119109 LDB: Average compute 0.001340 is 1.1% of average load 0.119109 LDB: TIME 9955.72 LOAD: AVG 0.119109 MAX 0.161686 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 9955.72 LOAD: AVG 0.119109 MAX 0.161686 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 9955.72 LOAD: AVG 0.119109 MAX 0.161686 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: ============== END OF LOAD BALANCING =============== 9955.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9955.73 PRESSURE: 3813000 -61.2505 -6.60664 324.994 -6.60649 -99.855 -63.1245 324.995 -63.123 -120.289 GPRESSURE: 3813000 11.3617 -22.1646 251.569 -21.2605 -139.936 -47.3717 273.516 -3.85761 -41.6136 PRESSAVG: 3813000 22.1882 12.5015 35.1055 12.5015 -2.89689 -13.0462 35.1055 -13.0462 -6.83116 GPRESSAVG: 3813000 21.9655 12.7172 34.9691 12.4619 -2.74355 -13.4831 35.2765 -12.6321 -7.06191 TIMING: 3813000 CPU: 9954, 0.00257278/step Wall: 9954, 0.00257278/step, 4.42162 hours remaining, 211.894531 MB of memory in use. ENERGY: 3813000 590.5418 1787.5155 1700.0172 106.2559 -212593.8475 18320.1530 0.0000 0.0000 34342.8647 -155746.4994 297.8391 -190089.3640 -155651.6003 298.3559 -93.7983 -56.7293 560488.3452 4.1534 4.0534 PRESSURE: 3814000 166.379 -99.3525 -54.9119 -99.3525 -101.265 -93.7141 -54.9123 -93.7139 52.0208 GPRESSURE: 3814000 155.346 -115.579 -90.7105 -75.0792 -11.636 -47.6098 -20.792 -66.7734 68.1471 PRESSAVG: 3814000 9.19616 11.1282 19.9522 11.1282 6.8916 -5.77203 19.9522 -5.77205 -32.4545 GPRESSAVG: 3814000 9.07923 10.5996 20.1448 11.4432 6.76221 -5.87948 20.099 -5.43566 -32.2312 TIMING: 3814000 CPU: 9956.56, 0.00256512/step Wall: 9956.56, 0.00256512/step, 4.40773 hours remaining, 212.097656 MB of memory in use. ENERGY: 3814000 585.8932 1801.7638 1730.5664 99.8046 -212510.7456 18355.3953 0.0000 0.0000 34246.2308 -155691.0916 297.0011 -189937.3224 -155606.7678 297.8099 39.0448 70.6190 561493.7498 -5.4556 -5.4632 PRESSURE: 3815000 -279.226 -78.9796 -141.997 -78.9799 -87.1635 51.2768 -141.996 51.2778 -124.245 GPRESSURE: 3815000 -135.882 -108.745 -116.932 -19.8561 -156.332 46.6604 -132.908 45.9725 -113.437 PRESSAVG: 3815000 28.0217 -6.93107 -6.7148 -6.93106 -25.7623 -39.346 -6.71478 -39.346 -15.0818 GPRESSAVG: 3815000 28.155 -6.55186 -6.58232 -7.243 -25.6915 -39.0816 -6.89036 -39.6726 -14.9336 TIMING: 3815000 CPU: 9959.13, 0.00256203/step Wall: 9959.13, 0.00256203/step, 4.4017 hours remaining, 212.097656 MB of memory in use. ENERGY: 3815000 601.6600 1819.6126 1730.7236 104.4856 -211884.4100 17991.9845 0.0000 0.0000 34787.0572 -154848.8864 301.6914 -189635.9436 -154746.9767 299.1899 -163.5449 -135.2168 563085.0867 -4.2741 -4.1567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3815000 WRITING COORDINATES TO DCD FILE MD.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 89.5626 -80.1573 15.0539 -80.1577 36.0474 -0.412305 15.0537 -0.410963 277.222 GPRESSURE: 3816000 138.893 -73.6993 -35.4955 -125.218 12.2326 55.357 3.50773 -63.4226 352.217 PRESSAVG: 3816000 13.1084 12.5515 4.37753 12.5515 29.0066 6.73641 4.37753 6.73639 -22.4471 GPRESSAVG: 3816000 13.3258 12.217 4.10375 12.4893 28.8637 6.36237 4.95323 6.87216 -22.5463 TIMING: 3816000 CPU: 9961.71, 0.00258125/step Wall: 9961.71, 0.00258125/step, 4.43402 hours remaining, 212.097656 MB of memory in use. ENERGY: 3816000 563.9804 1810.7257 1720.0575 111.6786 -212259.3843 18501.0427 0.0000 0.0000 34629.8991 -154922.0003 300.3284 -189551.8994 -154830.3373 300.0338 134.2774 167.7808 563792.0800 6.5560 6.5478 LDB: ============= START OF LOAD BALANCING ============== 9965.74 LDB: ============== END OF LOAD BALANCING =============== 9965.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9965.75 LDB: ============= START OF LOAD BALANCING ============== 9966 LDB: Largest compute 5796 load 0.022866 is 19.2% of average load 0.119152 LDB: Average compute 0.001345 is 1.1% of average load 0.119152 LDB: TIME 9966 LOAD: AVG 0.119152 MAX 0.159049 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 9966.01 LOAD: AVG 0.119152 MAX 0.159049 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 9966.01 LOAD: AVG 0.119152 MAX 0.159049 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: ============== END OF LOAD BALANCING =============== 9966.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9966.01 PRESSURE: 3817000 -63.3152 19.9112 -143.755 19.9113 57.951 -97.8521 -143.756 -97.8526 -117.459 GPRESSURE: 3817000 -75.0745 39.5706 -94.6621 -76.3597 144.422 -185.337 -126.188 31.9911 -85.7391 PRESSAVG: 3817000 -2.111 -6.87684 -11.5704 -6.87683 8.33179 29.4426 -11.5704 29.4426 -2.53472 GPRESSAVG: 3817000 -2.33737 -6.62724 -11.5081 -7.11328 8.51524 29.3065 -11.9712 29.6083 -2.48859 TIMING: 3817000 CPU: 9964.28, 0.0025688/step Wall: 9964.28, 0.0025688/step, 4.41192 hours remaining, 210.746094 MB of memory in use. ENERGY: 3817000 614.6411 1805.1109 1728.4545 101.4836 -211779.5277 18141.6861 0.0000 0.0000 34659.9285 -154728.2230 300.5889 -189388.1515 -154641.4534 300.4196 -40.9410 -5.4638 563400.0925 1.2287 1.2298 PRESSURE: 3818000 149.452 77.7922 -36.1695 77.7931 -84.4644 -38.1179 -36.1697 -38.1196 -70.7652 GPRESSURE: 3818000 152.422 123.089 -37.0675 150.221 -54.4377 -37.0587 -69.4068 10.246 0.527981 PRESSAVG: 3818000 -20.0304 -17.9197 -29.2241 -17.9196 37.7309 -3.04408 -29.2241 -3.04406 -22.6735 GPRESSAVG: 3818000 -19.9759 -18.2067 -28.8381 -17.213 37.6812 -2.58974 -28.9947 -3.64655 -22.6955 TIMING: 3818000 CPU: 9966.84, 0.00255944/step Wall: 9966.84, 0.00255944/step, 4.39513 hours remaining, 210.746094 MB of memory in use. ENERGY: 3818000 613.3546 1777.0255 1731.7720 97.1481 -212114.5943 18141.3948 0.0000 0.0000 34928.4739 -154825.4254 302.9178 -189753.8993 -154731.9202 300.6624 -1.9259 32.8373 562200.5790 -1.6577 -1.6634 PRESSURE: 3819000 398.757 95.9102 -74.3486 95.9108 129.767 -61.1879 -74.3484 -61.1883 203.85 GPRESSURE: 3819000 419.164 71.2587 -97.1214 35.0204 229.157 -57.5945 -52.0292 -84.5234 181.96 PRESSAVG: 3819000 16.9828 -13.3727 -31.9714 -13.3727 13.5066 -1.83709 -31.9714 -1.83711 -21.7827 GPRESSAVG: 3819000 16.8978 -13.3569 -32.4946 -13.5417 13.5796 -2.03148 -31.8292 -1.62101 -21.7541 TIMING: 3819000 CPU: 9969.4, 0.00256041/step Wall: 9969.4, 0.00256041/step, 4.39607 hours remaining, 210.746094 MB of memory in use. ENERGY: 3819000 610.2545 1826.1853 1743.1723 111.0033 -212488.2107 18669.9014 0.0000 0.0000 34627.6211 -154900.0728 300.3087 -189527.6939 -154804.3333 300.6915 244.1247 276.7602 560500.1032 2.9022 2.9077 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 3820000 -235.285 3.02699 -26.0874 3.02769 -167.451 36.2248 -26.0871 36.2247 -52.9259 GPRESSURE: 3820000 -160.654 -35.1136 -133.511 37.7196 -174.245 32.2876 5.36913 15.8645 -24.7961 PRESSAVG: 3820000 4.53243 -4.41119 -16.6489 -4.41118 18.3871 -36.0363 -16.6489 -36.0363 -22.341 GPRESSAVG: 3820000 4.42672 -4.86064 -16.9853 -3.86681 18.236 -35.4788 -16.8699 -36.3824 -21.989 TIMING: 3820000 CPU: 9972.02, 0.00262375/step Wall: 9972.02, 0.00262375/step, 4.5041 hours remaining, 210.746094 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: 3820000 611.6765 1772.7584 1757.8625 105.6195 -211710.9682 17878.5085 0.0000 0.0000 34575.3497 -155009.1932 299.8554 -189584.5429 -154916.5625 300.2916 -151.8871 -119.8984 563326.8778 0.1928 0.2246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3820000 LDB: ============= START OF LOAD BALANCING ============== 9976.06 LDB: ============== END OF LOAD BALANCING =============== 9976.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9976.06 LDB: ============= START OF LOAD BALANCING ============== 9976.32 LDB: Largest compute 5796 load 0.022304 is 18.7% of average load 0.119193 LDB: Average compute 0.001346 is 1.1% of average load 0.119193 LDB: TIME 9976.32 LOAD: AVG 0.119193 MAX 0.159165 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.055 MB LDB: TIME 9976.32 LOAD: AVG 0.119193 MAX 0.159165 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.074 MB LDB: TIME 9976.32 LOAD: AVG 0.119193 MAX 0.159165 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.074 MB LDB: ============== END OF LOAD BALANCING =============== 9976.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9976.33 PRESSURE: 3821000 -156.993 114.458 -173.153 114.458 35.9614 -53.3311 -173.154 -53.3303 -95.5054 GPRESSURE: 3821000 -109.656 35.4567 -106.349 143.331 19.6043 67.214 -135.034 -118.727 -24.6516 PRESSAVG: 3821000 -5.63918 9.98567 -14.9332 9.98563 27.9217 -15.7464 -14.9332 -15.7464 -6.50212 GPRESSAVG: 3821000 -5.28547 10.6401 -14.5156 9.61317 27.8321 -15.4129 -15.1124 -15.3313 -6.68728 TIMING: 3821000 CPU: 9974.6, 0.00258181/step Wall: 9974.6, 0.00258181/step, 4.43139 hours remaining, 211.312500 MB of memory in use. ENERGY: 3821000 611.2804 1781.2806 1734.8027 102.5215 -211967.0648 18192.4329 0.0000 0.0000 34456.7559 -155087.9908 298.8269 -189544.7468 -154995.1546 300.1999 -72.1791 -38.2345 562639.9924 5.2601 5.2865 PRESSURE: 3822000 -52.6315 -41.8933 -153.915 -41.893 -12.0479 -53.5827 -153.914 -53.5821 74.4929 GPRESSURE: 3822000 -37.3677 -5.54477 -83.0915 -148.207 56.5658 -29.0779 -179.477 19.5285 85.9378 PRESSAVG: 3822000 -11.8458 2.34647 -5.44133 2.34648 24.0448 11.4246 -5.44128 11.4246 -6.6157 GPRESSAVG: 3822000 -12.0219 2.18397 -5.20443 2.45512 24.0708 11.1503 -5.33952 11.2371 -6.58584 TIMING: 3822000 CPU: 9977.17, 0.00256977/step Wall: 9977.17, 0.00256977/step, 4.41001 hours remaining, 211.515625 MB of memory in use. ENERGY: 3822000 593.9456 1823.3503 1741.9189 100.0384 -212159.6862 18201.2499 0.0000 0.0000 34398.5785 -155300.6045 298.3223 -189699.1831 -155209.8792 299.4210 3.2712 35.0453 561554.0694 1.8611 1.8210 PRESSURE: 3823000 63.0637 -57.4129 -221.85 -57.4136 -152.534 -113.034 -221.85 -113.033 111.087 GPRESSURE: 3823000 110.544 -0.605439 -267.752 -94.8245 -98.7604 -117.234 -163.636 -27.2971 111.507 PRESSAVG: 3823000 -20.5434 12.5991 -36.648 12.5991 -1.7584 4.98958 -36.648 4.98953 19.1448 GPRESSAVG: 3823000 -20.7188 12.7001 -36.7268 12.5139 -1.61418 4.74196 -36.4443 5.3223 19.2277 TIMING: 3823000 CPU: 9979.74, 0.0025713/step Wall: 9979.74, 0.0025713/step, 4.41191 hours remaining, 211.515625 MB of memory in use. ENERGY: 3823000 609.0483 1798.0182 1744.6760 90.2208 -212482.6327 18459.6949 0.0000 0.0000 34178.1369 -155602.8376 296.4105 -189780.9745 -155511.6982 299.1597 7.2056 41.0969 561665.1956 -1.0523 -1.0351 PRESSURE: 3824000 -74.9975 -219.107 5.94936 -219.107 43.0826 38.2389 5.94923 38.2391 -105.684 GPRESSURE: 3824000 -49.5698 -218.196 24.0488 -211.775 101.741 -67.2735 -57.2409 33.8472 -93.4441 PRESSAVG: 3824000 9.6851 9.06663 -11.272 9.06661 15.8952 -9.10895 -11.272 -9.10893 -32.5453 GPRESSAVG: 3824000 9.88511 8.93725 -11.0446 9.24482 15.8074 -9.60442 -11.5853 -8.91193 -32.7564 TIMING: 3824000 CPU: 9982.31, 0.00256609/step Wall: 9982.31, 0.00256609/step, 4.40226 hours remaining, 211.515625 MB of memory in use. ENERGY: 3824000 611.9073 1775.0824 1770.3336 112.4424 -212854.0440 18370.2673 0.0000 0.0000 34313.3702 -155900.6408 297.5833 -190214.0110 -155813.1835 298.2798 -45.8663 -13.7575 561051.4588 -2.3217 -2.3546 LDB: ============= START OF LOAD BALANCING ============== 9986.34 LDB: ============== END OF LOAD BALANCING =============== 9986.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9986.34 LDB: ============= START OF LOAD BALANCING ============== 9986.6 LDB: Largest compute 5796 load 0.022692 is 19.1% of average load 0.119110 LDB: Average compute 0.001343 is 1.1% of average load 0.119110 LDB: TIME 9986.61 LOAD: AVG 0.11911 MAX 0.160604 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.441 MB LDB: TIME 9986.61 LOAD: AVG 0.11911 MAX 0.160604 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: TIME 9986.61 LOAD: AVG 0.11911 MAX 0.160604 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9986.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9986.61 PRESSURE: 3825000 111.041 83.9715 15.8389 83.9714 -28.8581 28.4928 15.8381 28.4926 -50.3095 GPRESSURE: 3825000 125.609 69.3468 14.7264 147.637 20.5988 8.34825 13.5039 15.5056 -10.5066 PRESSAVG: 3825000 -33.9448 32.1664 23.6574 32.1664 47.6491 -8.20412 23.6574 -8.20411 -10.1867 GPRESSAVG: 3825000 -34.2964 32.5707 23.4291 32.359 48.0071 -8.20487 24.2978 -8.35402 -10.2153 TIMING: 3825000 CPU: 9984.89, 0.00258106/step Wall: 9984.89, 0.00258106/step, 4.42724 hours remaining, 210.605469 MB of memory in use. ENERGY: 3825000 670.3442 1835.8956 1729.8384 106.1150 -213135.7117 18493.7418 0.0000 0.0000 34683.1459 -155616.6308 300.7902 -190299.7767 -155525.8961 297.7463 10.6245 45.2337 562527.6100 1.1725 1.1651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3825000 WRITING COORDINATES TO DCD FILE MD.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 67.9671 -105.117 270.231 -105.118 151.732 -19.0806 270.232 -19.082 58.3165 GPRESSURE: 3826000 62.7248 -189.314 264.51 -82.2655 205.736 -24.8768 205.183 -96.4264 107.115 PRESSAVG: 3826000 -35.2761 -5.78264 7.39386 -5.78264 18.621 7.55769 7.39388 7.55766 12.4207 GPRESSAVG: 3826000 -35.2221 -5.52013 7.57551 -6.05411 18.7469 7.96152 7.00838 7.32721 12.4279 TIMING: 3826000 CPU: 9987.73, 0.00283911/step Wall: 9987.73, 0.00283911/step, 4.86907 hours remaining, 210.746094 MB of memory in use. ENERGY: 3826000 608.6563 1790.2345 1756.9404 99.3388 -212344.9693 18383.1859 0.0000 0.0000 34296.7478 -155409.8658 297.4392 -189706.6136 -155317.7275 299.0755 92.6720 125.1918 560183.3160 -1.4114 -1.3491 PRESSURE: 3827000 42.3817 -195.777 34.4321 -195.776 -187.278 6.63547 34.4324 6.63487 -171.637 GPRESSURE: 3827000 57.4489 -184.997 32.5262 -148.814 -108.889 110.026 20.5916 -37.6824 -162.497 PRESSAVG: 3827000 -22.3234 1.75134 14.6346 1.75133 21.1809 11.0487 14.6345 11.0487 7.23214 GPRESSAVG: 3827000 -22.1102 1.26471 14.2362 1.64291 21.0801 10.8739 14.325 10.7636 7.01459 TIMING: 3827000 CPU: 9990.29, 0.00256042/step Wall: 9990.29, 0.00256042/step, 4.3904 hours remaining, 210.746094 MB of memory in use. ENERGY: 3827000 605.1881 1791.9930 1780.5707 94.4294 -212107.5956 18220.2893 0.0000 0.0000 34467.7005 -155147.4246 298.9218 -189615.1251 -155053.7425 299.6406 -105.5112 -71.3126 562073.2127 2.0299 1.9948 PRESSURE: 3828000 -155.753 125.842 -54.1268 125.841 -107.833 -37.8372 -54.1277 -37.8367 -98.3968 GPRESSURE: 3828000 -109.099 173.41 -46.2165 82.7064 -51.4069 -31.3946 -127.728 33.8464 -104.265 PRESSAVG: 3828000 -2.27324 1.9354 7.4351 1.93545 17.5632 48.832 7.4351 48.8319 -14.1549 GPRESSAVG: 3828000 -2.53987 2.17343 7.79551 2.01464 17.4151 48.1765 7.75048 49.4841 -13.8792 TIMING: 3828000 CPU: 9992.86, 0.00256805/step Wall: 9992.86, 0.00256805/step, 4.40278 hours remaining, 210.746094 MB of memory in use. ENERGY: 3828000 611.7456 1785.7012 1734.1908 90.6480 -212341.8121 18090.5167 0.0000 0.0000 34496.7877 -155532.2221 299.1740 -190029.0098 -155438.0959 299.2599 -120.6611 -88.2569 562307.0669 0.3784 0.3320 LDB: ============= START OF LOAD BALANCING ============== 9996.89 LDB: ============== END OF LOAD BALANCING =============== 9996.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9996.89 LDB: ============= START OF LOAD BALANCING ============== 9997.15 LDB: Largest compute 5796 load 0.023111 is 19.4% of average load 0.119110 LDB: Average compute 0.001340 is 1.1% of average load 0.119110 LDB: TIME 9997.16 LOAD: AVG 0.11911 MAX 0.160473 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.09 MB LDB: TIME 9997.16 LOAD: AVG 0.11911 MAX 0.160473 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.293 MB LDB: TIME 9997.16 LOAD: AVG 0.11911 MAX 0.160473 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.293 MB LDB: ============== END OF LOAD BALANCING =============== 9997.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9997.16 PRESSURE: 3829000 75.2769 -151.902 -11.8014 -151.903 177.725 3.70872 -11.8021 3.70942 70.9634 GPRESSURE: 3829000 174.113 -101.499 -19.1887 -168.084 186.683 87.7682 -8.15888 -33.2692 59.6402 PRESSAVG: 3829000 -1.33857 9.24976 -19.0665 9.24981 18.5441 10.6735 -19.0665 10.6735 -7.37509 GPRESSAVG: 3829000 -1.13936 9.21296 -19.2479 9.1084 18.3518 11.4284 -19.1284 10.1566 -7.25273 TIMING: 3829000 CPU: 9995.44, 0.00257924/step Wall: 9995.44, 0.00257924/step, 4.42125 hours remaining, 212.089844 MB of memory in use. ENERGY: 3829000 628.9684 1835.1774 1720.5332 94.9896 -212298.6652 18418.9541 0.0000 0.0000 34486.7543 -155113.2881 299.0870 -189600.0424 -155029.9268 299.2053 107.9883 140.1454 561058.7402 3.2768 3.3199 PRESSURE: 3830000 -139.551 85.0175 -63.6955 85.0171 -78.4487 -8.90449 -63.696 -8.90487 3.42848 GPRESSURE: 3830000 -114.991 84.8186 49.8438 64.5369 29.3157 28.1544 -72.3888 -5.63249 -28.3301 PRESSAVG: 3830000 19.9527 15.5527 36.828 15.5527 4.88331 -29.3634 36.8279 -29.3634 -14.4859 GPRESSAVG: 3830000 20.1087 15.6323 36.4254 15.6298 4.60565 -29.1756 36.814 -29.7948 -14.4565 TIMING: 3830000 CPU: 9998, 0.00256695/step Wall: 9998, 0.00256695/step, 4.39946 hours remaining, 212.292969 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: 3830000 586.3034 1728.8033 1766.7387 108.7070 -212268.1094 18087.9902 0.0000 0.0000 34418.4103 -155571.1565 298.4943 -189989.5668 -155485.2802 299.6809 -71.5237 -38.0019 561246.8190 3.4500 3.4193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3830000 WRITING COORDINATES TO DCD FILE MD.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: 3831000 -25.1673 134.199 74.4061 134.199 -142.781 2.25759 74.4063 2.25714 -147.283 GPRESSURE: 3831000 29.04 154.474 132.267 109.73 -45.2306 54.854 36.0195 -22.609 -188.14 PRESSAVG: 3831000 6.92084 28.8249 35.0127 28.8249 -29.4843 25.9796 35.0127 25.9796 8.49946 GPRESSAVG: 3831000 6.59124 28.6413 35.6316 29.205 -29.1431 25.8282 35.0283 26.4631 8.37956 TIMING: 3831000 CPU: 10001, 0.002961/step Wall: 10001, 0.002961/step, 5.074 hours remaining, 212.417969 MB of memory in use. ENERGY: 3831000 596.7395 1808.0009 1766.6020 104.2971 -212460.9932 18172.0010 0.0000 0.0000 34334.4716 -155678.8812 297.7663 -190013.3528 -155581.7532 298.1813 -105.0770 -68.1102 562077.7211 -4.6880 -4.7241 PRESSURE: 3832000 43.8486 -4.33584 94.0583 -4.3364 160.402 -43.9969 94.0584 -43.9957 77.6879 GPRESSURE: 3832000 102.43 -4.1944 153.684 -44.119 224.724 54.7517 36.3023 -79.05 52.1495 PRESSAVG: 3832000 29.7452 -13.0016 -2.14025 -13.0016 -0.952007 21.1089 -2.14026 21.1088 -45.2295 GPRESSAVG: 3832000 29.902 -12.7103 -1.8225 -13.0323 -1.27209 21.3928 -2.29919 21.1404 -45.1644 TIMING: 3832000 CPU: 10003.5, 0.002563/step Wall: 10003.5, 0.002563/step, 4.39128 hours remaining, 212.417969 MB of memory in use. ENERGY: 3832000 622.3196 1780.4839 1722.0090 101.0300 -212312.9836 18268.3366 0.0000 0.0000 34683.1952 -155135.6093 300.7907 -189818.8045 -155043.3156 298.9924 93.9796 126.4344 559997.7921 -5.4788 -5.5115 LDB: ============= START OF LOAD BALANCING ============== 10007.6 LDB: ============== END OF LOAD BALANCING =============== 10007.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10007.6 LDB: ============= START OF LOAD BALANCING ============== 10007.8 LDB: Largest compute 5796 load 0.022379 is 18.8% of average load 0.119160 LDB: Average compute 0.001342 is 1.1% of average load 0.119160 LDB: TIME 10007.8 LOAD: AVG 0.11916 MAX 0.162067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.773 MB LDB: TIME 10007.8 LOAD: AVG 0.11916 MAX 0.162067 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.844 MB LDB: TIME 10007.8 LOAD: AVG 0.11916 MAX 0.162067 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10007.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10007.8 PRESSURE: 3833000 -188.305 110.41 -153.405 110.41 -345.837 131.658 -153.404 131.658 -73.0956 GPRESSURE: 3833000 -182.581 148.4 -203.411 99.0098 -279.218 41.9099 -90.1694 157.35 -40.1933 PRESSAVG: 3833000 -26.3588 0.292795 -6.65491 0.292814 -10.242 5.09192 -6.65495 5.09187 42.0167 GPRESSAVG: 3833000 -26.3989 0.222047 -6.79669 0.170454 -10.1923 4.34737 -6.90994 5.38618 42.2907 TIMING: 3833000 CPU: 10006.1, 0.00258237/step Wall: 10006.1, 0.00258237/step, 4.42375 hours remaining, 210.234375 MB of memory in use. ENERGY: 3833000 610.2725 1789.2166 1753.6912 105.0258 -212247.1307 17900.1474 0.0000 0.0000 34492.0852 -155596.6921 299.1332 -190088.7772 -155501.5674 299.4838 -202.4126 -167.3307 560860.8656 1.8053 1.8998 PRESSURE: 3834000 33.8493 -70.305 86.2192 -70.3057 -103.112 123.994 86.2192 123.994 31.07 GPRESSURE: 3834000 50.2712 -108.182 185.818 9.35888 -37.3708 192.873 33.3168 166.984 53.2927 PRESSAVG: 3834000 34.0282 -22.6295 7.7639 -22.6295 -33.3005 -5.13273 7.7639 -5.13282 -0.276655 GPRESSAVG: 3834000 34.0536 -23.2684 7.30581 -22.5759 -33.1744 -4.96663 8.1752 -5.07704 -0.523351 TIMING: 3834000 CPU: 10008.7, 0.00256051/step Wall: 10008.7, 0.00256051/step, 4.38558 hours remaining, 210.234375 MB of memory in use. ENERGY: 3834000 587.2649 1787.4144 1749.3702 106.2969 -212652.3031 18244.2569 0.0000 0.0000 34518.1127 -155659.5871 299.3590 -190177.6998 -155566.8942 298.7100 -12.7308 22.0643 561123.5222 0.1503 0.1186 PRESSURE: 3835000 -338.923 -253.997 54.0187 -253.998 141.726 -20.2013 54.0182 -20.2022 -41.5399 GPRESSURE: 3835000 -318.449 -193.371 74.2632 -225.714 159.362 -49.1008 -14.6609 -52.2983 24.8893 PRESSAVG: 3835000 21.3318 -32.5806 22.026 -32.5806 -40.9018 37.851 22.026 37.851 7.18633 GPRESSAVG: 3835000 21.1247 -32.3398 22.1791 -32.8105 -40.6689 38.1172 21.9599 37.8111 7.15931 TIMING: 3835000 CPU: 10011.2, 0.00256732/step Wall: 10011.2, 0.00256732/step, 4.39654 hours remaining, 210.234375 MB of memory in use. ENERGY: 3835000 609.6584 1756.1063 1752.1626 103.8976 -212458.5546 18222.4997 0.0000 0.0000 34311.3937 -155702.8364 297.5662 -190014.2302 -155602.6196 297.9235 -79.5791 -44.7323 560573.0840 -4.1279 -4.1283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3835000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3835000 WRITING COORDINATES TO RESTART FILE AT STEP 3835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3836000 -98.4017 -106.825 -5.88679 -106.825 -292.335 97.7427 -5.88783 97.7434 -142.32 GPRESSURE: 3836000 -87.7274 -132.102 -9.87104 -154.566 -236.206 47.4988 -83.5767 130.903 -101.28 PRESSAVG: 3836000 -11.486 -8.9326 -46.3337 -8.9326 -24.2846 16.4792 -46.3337 16.4792 24.6185 GPRESSAVG: 3836000 -11.6501 -9.15166 -46.509 -8.30141 -24.4668 16.4854 -46.2732 16.36 24.8068 TIMING: 3836000 CPU: 10013.9, 0.00264205/step Wall: 10013.9, 0.00264205/step, 4.52378 hours remaining, 210.234375 MB of memory in use. ENERGY: 3836000 635.0827 1785.5358 1745.7861 101.8727 -212182.2985 18133.7752 0.0000 0.0000 34347.5895 -155432.6566 297.8801 -189780.2461 -155334.1287 298.0266 -177.6855 -141.7379 561909.1938 -3.7174 -3.7700 LDB: ============= START OF LOAD BALANCING ============== 10017.9 LDB: ============== END OF LOAD BALANCING =============== 10017.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10017.9 LDB: ============= START OF LOAD BALANCING ============== 10018.2 LDB: Largest compute 5796 load 0.021191 is 17.8% of average load 0.119087 LDB: Average compute 0.001341 is 1.1% of average load 0.119087 LDB: TIME 10018.2 LOAD: AVG 0.119087 MAX 0.161483 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 10018.2 LOAD: AVG 0.119087 MAX 0.161483 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: TIME 10018.2 LOAD: AVG 0.119087 MAX 0.161483 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: ============== END OF LOAD BALANCING =============== 10018.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 10018.2 Info: useSync: 0 useProxySync: 0 PRESSURE: 3837000 142.082 -21.6746 120.446 -21.6758 -155.604 98.9399 120.446 98.9399 -83.6595 GPRESSURE: 3837000 129.14 2.63211 132.276 -53.033 -90.8725 104.705 150.146 107.036 -41.187 PRESSAVG: 3837000 13.0627 8.46475 10.4168 8.46476 -13.6898 -12.7989 10.4168 -12.7989 13.3714 GPRESSAVG: 3837000 13.1138 8.39297 10.8735 8.3331 -13.5045 -12.7708 10.5075 -12.5552 13.485 TIMING: 3837000 CPU: 10016.5, 0.00257291/step Wall: 10016.5, 0.00257291/step, 4.40468 hours remaining, 211.843750 MB of memory in use. ENERGY: 3837000 581.3318 1790.4468 1741.2087 105.6004 -212068.7894 18163.7097 0.0000 0.0000 34397.6177 -155288.8743 298.3140 -189686.4920 -155190.7246 299.1780 -32.3939 -0.9731 561983.1235 4.2481 4.3648 PRESSURE: 3838000 33.0814 93.5606 8.30986 93.5601 76.5693 -111.701 8.3101 -111.704 132.025 GPRESSURE: 3838000 40.4125 38.633 -22.9346 94.5932 67.816 -63.8356 26.8311 -96.7117 238.172 PRESSAVG: 3838000 9.17803 2.37775 11.7315 2.37776 15.4095 -15.9872 11.7315 -15.9872 -18.5406 GPRESSAVG: 3838000 9.03893 2.4423 11.8458 2.42698 15.4247 -16.0462 11.9614 -16.0814 -18.6112 TIMING: 3838000 CPU: 10019, 0.00255928/step Wall: 10019, 0.00255928/step, 4.38064 hours remaining, 211.843750 MB of memory in use. ENERGY: 3838000 587.0042 1776.0375 1749.5330 110.5401 -212892.4177 18525.8068 0.0000 0.0000 34659.3363 -155484.1598 300.5837 -190143.4961 -155390.1157 298.7906 80.5587 115.4669 561065.0432 2.0156 1.9508 PRESSURE: 3839000 -244.133 -27.5396 -27.6176 -27.5387 118.01 161.832 -27.6167 161.83 40.0093 GPRESSURE: 3839000 -238.478 -109.354 -47.0188 36.735 132.089 137.736 52.5015 182.381 121.345 PRESSAVG: 3839000 -28.2772 -20.6761 14.6426 -20.6761 28.9064 2.18739 14.6426 2.1874 -14.7958 GPRESSAVG: 3839000 -27.9867 -20.5313 14.5832 -20.6262 29.0171 2.17062 14.4828 2.21142 -14.8507 TIMING: 3839000 CPU: 10021.6, 0.00255394/step Wall: 10021.6, 0.00255394/step, 4.37078 hours remaining, 211.843750 MB of memory in use. ENERGY: 3839000 606.0158 1837.6534 1732.7040 104.8568 -212684.4180 18397.3664 0.0000 0.0000 34441.0411 -155564.7806 298.6906 -190005.8216 -155472.8876 298.9436 -28.7048 4.9854 561413.1516 -4.7222 -4.6068 PRESSURE: 3840000 -70.1199 -42.447 157.405 -42.4465 -162.757 -86.9661 157.406 -86.9642 -10.3626 GPRESSURE: 3840000 -48.6814 -56.4713 115.686 32.1073 -86.0978 -103.191 161.159 7.9637 -1.29413 PRESSAVG: 3840000 -11.2672 15.8545 -7.99346 15.8545 -6.57434 -19.7641 -7.99344 -19.7641 11.8474 GPRESSAVG: 3840000 -11.3108 16.2886 -8.17122 15.4915 -6.50292 -19.6834 -7.93871 -19.9215 11.8301 TIMING: 3840000 CPU: 10024.1, 0.00255934/step Wall: 10024.1, 0.00255934/step, 4.37931 hours remaining, 211.843750 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: 3840000 625.4325 1760.0258 1777.8362 105.9374 -212572.0286 18070.9191 0.0000 0.0000 34449.7400 -155782.1377 298.7660 -190231.8777 -155681.4164 298.6541 -81.0799 -45.3578 559788.8696 -1.9980 -1.9946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3840000 WRITING COORDINATES TO DCD FILE MD.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 ============== 10028.2 LDB: ============== END OF LOAD BALANCING =============== 10028.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10028.2 LDB: ============= START OF LOAD BALANCING ============== 10028.4 LDB: Largest compute 5795 load 0.019914 is 16.7% of average load 0.119115 LDB: Average compute 0.001347 is 1.1% of average load 0.119115 LDB: TIME 10028.4 LOAD: AVG 0.119115 MAX 0.161113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 10028.4 LOAD: AVG 0.119115 MAX 0.161113 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: TIME 10028.4 LOAD: AVG 0.119115 MAX 0.161113 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: ============== END OF LOAD BALANCING =============== 10028.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10028.4 PRESSURE: 3841000 152.047 -50.1788 123.624 -50.1796 30.1677 121.95 123.624 121.949 4.23145 GPRESSURE: 3841000 231.115 -62.4048 91.0311 -42.2031 58.8352 91.3413 104.981 205.335 -2.47707 PRESSAVG: 3841000 2.24183 -12.5758 -9.10961 -12.5758 16.3761 8.78939 -9.10963 8.78937 -18.0805 GPRESSAVG: 3841000 2.76653 -13.0118 -9.17125 -12.1547 16.014 8.82151 -9.13756 8.73556 -18.2832 TIMING: 3841000 CPU: 10026.7, 0.00258558/step Wall: 10026.7, 0.00258558/step, 4.42349 hours remaining, 210.746094 MB of memory in use. ENERGY: 3841000 601.3766 1802.8313 1748.9409 96.4061 -213075.9892 18595.9675 0.0000 0.0000 34793.9384 -155436.5283 301.7511 -190230.4667 -155344.6538 298.3684 62.1487 95.8243 560812.9606 0.1791 0.1658 PRESSURE: 3842000 -86.9933 64.8894 -23.0032 64.8905 336.394 -20.8903 -23.0038 -20.8921 -173.177 GPRESSURE: 3842000 -19.5508 158.281 -31.7265 46.0973 327.401 -3.9511 -60.4939 -54.3572 -131.658 PRESSAVG: 3842000 -3.45231 13.2676 6.5128 13.2676 6.33585 2.51233 6.51282 2.51232 23.0103 GPRESSAVG: 3842000 -3.91272 13.6102 6.11031 12.7215 6.90017 2.34303 6.52283 2.81638 22.968 TIMING: 3842000 CPU: 10029.3, 0.00255787/step Wall: 10029.3, 0.00255787/step, 4.37538 hours remaining, 210.949219 MB of memory in use. ENERGY: 3842000 596.1459 1790.7722 1745.0935 92.6883 -212472.3270 18265.4006 0.0000 0.0000 34463.6045 -155518.6219 298.8863 -189982.2264 -155419.4444 299.1763 25.4077 58.7305 562138.1200 8.6313 8.6518 PRESSURE: 3843000 -470.772 29.2689 123.776 29.2696 -195.764 70.2143 123.775 70.2135 -212.283 GPRESSURE: 3843000 -427.276 21.4599 154.691 68.0249 -151.481 133.487 74.669 73.3816 -184.001 PRESSAVG: 3843000 -4.51896 -27.9563 6.50095 -27.9564 21.3971 -3.70261 6.50094 -3.70263 -19.3606 GPRESSAVG: 3843000 -4.28906 -28.3178 6.99004 -27.4399 20.9524 -3.61462 5.90789 -3.66714 -18.9935 TIMING: 3843000 CPU: 10031.8, 0.00256521/step Wall: 10031.8, 0.00256521/step, 4.38722 hours remaining, 210.949219 MB of memory in use. ENERGY: 3843000 613.0536 1730.2334 1757.9045 97.1386 -212101.6549 17820.3623 0.0000 0.0000 34412.2420 -155670.7206 298.4408 -190082.9626 -155570.0523 298.3898 -292.9395 -254.2525 562323.5808 -0.8275 -0.7767 PRESSURE: 3844000 -60.0431 31.9944 65.8278 31.9951 -226.407 -41.8263 65.8273 -41.8256 67.6145 GPRESSURE: 3844000 -8.74796 -20.9295 69.8054 -15.1952 -156.054 -9.56559 29.2056 -130.351 35.4014 PRESSAVG: 3844000 -13.8227 -32.7335 4.1628 -32.7334 15.5764 -20.7509 4.16276 -20.7508 3.62844 GPRESSAVG: 3844000 -13.8941 -32.6445 3.94376 -32.7886 15.9137 -20.9395 4.68407 -20.9054 3.61177 TIMING: 3844000 CPU: 10034.4, 0.00256925/step Wall: 10034.4, 0.00256925/step, 4.39341 hours remaining, 210.949219 MB of memory in use. ENERGY: 3844000 597.7338 1782.8321 1723.4023 105.0810 -212448.4633 18228.0811 0.0000 0.0000 34361.3249 -155650.0081 297.9992 -190011.3330 -155561.1857 298.3769 -72.9453 -43.1336 562147.9405 1.7940 1.8771 LDB: ============= START OF LOAD BALANCING ============== 10038.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10038.4 LDB: =============== DONE WITH MIGRATION ================ 10038.4 LDB: ============= START OF LOAD BALANCING ============== 10038.7 LDB: Largest compute 5796 load 0.020948 is 17.6% of average load 0.119116 LDB: Average compute 0.001338 is 1.1% of average load 0.119116 LDB: TIME 10038.7 LOAD: AVG 0.119116 MAX 0.160396 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 10038.7 LOAD: AVG 0.119116 MAX 0.160396 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 10038.7 LOAD: AVG 0.119116 MAX 0.160396 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10038.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10038.7 WRITING COORDINATES TO DCD FILE MD.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: 3845000 156.132 -5.63045 -59.7212 -5.63186 24.0964 62.8963 -59.7209 62.8965 -249.515 GPRESSURE: 3845000 187.842 -71.4431 70.4964 44.2295 72.501 156.671 -143.994 17.3995 -236.011 PRESSAVG: 3845000 -16.9243 -6.02611 -27.5682 -6.0261 -6.44816 -6.64653 -27.5682 -6.64652 31.0551 GPRESSAVG: 3845000 -16.874 -6.14128 -27.4186 -5.74491 -6.66314 -6.44251 -27.9017 -6.68963 30.8938 TIMING: 3845000 CPU: 10037, 0.00260034/step Wall: 10037, 0.00260034/step, 4.44586 hours remaining, 212.859375 MB of memory in use. ENERGY: 3845000 594.5590 1778.2459 1752.5863 97.7732 -212232.1770 18213.9338 0.0000 0.0000 34387.7916 -155407.2871 298.2288 -189795.0788 -155318.8132 298.5056 -23.0957 8.1109 562011.0278 2.5609 2.4522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3845000 PRESSURE: 3846000 -56.7444 -200.124 -83.6821 -200.124 30.1178 -19.191 -83.6826 -19.1918 -173.136 GPRESSURE: 3846000 -25.888 -171.587 -128.835 -154.955 54.0632 39.1522 -42.1791 -36.1447 -126.117 PRESSAVG: 3846000 31.9657 14.3988 -36.3114 14.3988 -26.4786 29.095 -36.3114 29.0951 -33.44 GPRESSAVG: 3846000 31.8856 14.5977 -36.3981 13.6167 -26.5947 29.063 -36.0038 29.3683 -33.3998 TIMING: 3846000 CPU: 10039.6, 0.00257141/step Wall: 10039.6, 0.00257141/step, 4.39568 hours remaining, 212.859375 MB of memory in use. ENERGY: 3846000 584.1560 1783.1929 1727.1558 104.2466 -212096.8654 18177.3075 0.0000 0.0000 34455.2236 -155265.5829 298.8136 -189720.8065 -155170.9004 299.2140 -66.5876 -32.6472 562116.5008 -9.3176 -9.3696 PRESSURE: 3847000 296.426 63.7231 8.39004 63.724 135.304 -59.1861 8.39054 -59.1858 73.7333 GPRESSURE: 3847000 342.707 92.5598 59.2153 -0.640563 178.21 18.0051 -117.13 -107.135 92.0417 PRESSAVG: 3847000 5.36707 -27.7418 26.5558 -27.7417 -12.7923 6.33941 26.5557 6.33943 24.2373 GPRESSAVG: 3847000 5.37409 -28.1219 27.0487 -27.2412 -12.765 6.12135 26.1402 6.56261 24.0617 TIMING: 3847000 CPU: 10042.1, 0.0025612/step Wall: 10042.1, 0.0025612/step, 4.37752 hours remaining, 212.859375 MB of memory in use. ENERGY: 3847000 586.6517 1777.1105 1739.6896 112.8344 -212805.4917 18638.5790 0.0000 0.0000 34547.7921 -155402.8344 299.6164 -189950.6265 -155312.4475 299.1806 168.4878 204.3198 561760.1580 5.6040 5.5569 PRESSURE: 3848000 -150.593 -72.3191 230.433 -72.3183 -385.219 -120.646 230.432 -120.646 69.1973 GPRESSURE: 3848000 -212.028 38.0652 188.145 -123.873 -267.961 -123.869 265.793 -121.566 115.158 PRESSAVG: 3848000 15.671 10.686 12.6361 10.6861 -7.37901 21.5851 12.6361 21.5851 7.5818 GPRESSAVG: 3848000 15.5164 11.4703 12.2481 10.3391 -7.34071 21.5885 12.5903 21.4045 7.6016 TIMING: 3848000 CPU: 10044.7, 0.00256676/step Wall: 10044.7, 0.00256676/step, 4.38631 hours remaining, 212.859375 MB of memory in use. ENERGY: 3848000 613.6862 1796.9635 1736.4557 101.0548 -212044.1972 18012.3329 0.0000 0.0000 34509.0621 -155274.6419 299.2805 -189783.7040 -155174.7392 299.8284 -155.5381 -121.6103 562192.7050 5.2913 5.2591 LDB: ============= START OF LOAD BALANCING ============== 10048.7 LDB: ============== END OF LOAD BALANCING =============== 10048.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10048.7 LDB: ============= START OF LOAD BALANCING ============== 10049 LDB: Largest compute 5796 load 0.022592 is 19.0% of average load 0.119113 LDB: Average compute 0.001342 is 1.1% of average load 0.119113 LDB: TIME 10049 LOAD: AVG 0.119113 MAX 0.160184 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.098 MB LDB: TIME 10049 LOAD: AVG 0.119113 MAX 0.160184 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: TIME 10049 LOAD: AVG 0.119113 MAX 0.160184 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10049 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10049 PRESSURE: 3849000 -56.9621 67.27 38.4118 67.2708 13.0351 0.512334 38.4136 0.511347 -82.8677 GPRESSURE: 3849000 -35.3409 40.6166 80.0441 44.4719 56.5101 -23.0125 28.7617 34.9143 -43.8752 PRESSAVG: 3849000 18.8446 13.2765 -18.0277 13.2764 -7.62679 -9.41797 -18.0278 -9.41796 7.31893 GPRESSAVG: 3849000 18.819 13.15 -17.9347 13.1385 -7.48742 -9.33052 -18.0113 -9.62015 7.27072 TIMING: 3849000 CPU: 10047.3, 0.00258152/step Wall: 10047.3, 0.00258152/step, 4.41082 hours remaining, 210.746094 MB of memory in use. ENERGY: 3849000 604.8094 1716.7276 1766.7103 108.3601 -212219.9909 18139.6826 0.0000 0.0000 34686.5405 -155197.1602 300.8197 -189883.7008 -155097.7911 300.4573 -42.2649 -7.5686 561062.6475 6.1789 6.2008 WRITING VELOCITIES TO RESTART FILE AT STEP 3850000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3850000 WRITING COORDINATES TO RESTART FILE AT STEP 3850000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3850000 -194.022 40.2578 86.7648 40.2585 -159.423 27.6486 86.765 27.6492 -210.44 GPRESSURE: 3850000 -132.163 40.5989 85.2814 140.352 -121.412 35.4115 39.7199 55.981 -215.163 PRESSAVG: 3850000 -25.5744 33.2537 -2.43784 33.2537 -10.5014 3.62269 -2.43786 3.62267 22.9375 GPRESSAVG: 3850000 -25.2597 33.171 -2.49642 33.7638 -10.593 3.95564 -2.1651 3.30913 22.8812 TIMING: 3850000 CPU: 10050, 0.0026702/step Wall: 10050, 0.0026702/step, 4.56159 hours remaining, 210.945312 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: 3850000 607.4878 1819.8024 1730.2879 101.3716 -212600.2916 18114.6320 0.0000 0.0000 34592.1191 -155634.5909 300.0008 -190226.7100 -155540.9183 299.4016 -187.9617 -156.2462 561657.5819 -4.3795 -4.3238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3850000 PRESSURE: 3851000 -173.972 188.701 -116.86 188.699 -172.258 62.3696 -116.861 62.3696 -258.493 GPRESSURE: 3851000 -96.2392 156.406 -86.7078 225.571 -204.454 4.21588 -181.154 33.7854 -207.012 PRESSAVG: 3851000 28.5918 -5.99446 8.35805 -5.99446 -23.2145 5.72946 8.35805 5.72946 2.10165 GPRESSAVG: 3851000 28.4486 -5.86357 8.76113 -6.14368 -23.146 5.67383 8.46096 5.70851 1.93292 TIMING: 3851000 CPU: 10052.5, 0.0025613/step Wall: 10052.5, 0.0025613/step, 4.37484 hours remaining, 210.945312 MB of memory in use. ENERGY: 3851000 645.1028 1778.2644 1723.2540 97.5531 -212506.6184 18226.7223 0.0000 0.0000 34567.6135 -155468.1081 299.7883 -190035.7217 -155371.1211 298.9703 -201.5746 -169.2350 561941.9610 2.4930 2.4118 PRESSURE: 3852000 46.1468 69.746 70.2351 69.7442 -206.307 43.8033 70.2341 43.8038 -181.16 GPRESSURE: 3852000 35.2952 72.1106 121.662 -25.5047 -181.249 30.5313 67.616 26.7124 -98.193 PRESSAVG: 3852000 -33.8074 5.91701 -4.39235 5.91702 21.6528 15.186 -4.39235 15.1861 15.9649 GPRESSAVG: 3852000 -34.1371 5.6449 -4.88617 5.4462 21.6859 15.0997 -4.27582 15.2307 16.2335 TIMING: 3852000 CPU: 10055.1, 0.00256417/step Wall: 10055.1, 0.00256417/step, 4.37903 hours remaining, 210.945312 MB of memory in use. ENERGY: 3852000 580.2564 1785.9571 1751.7616 98.2085 -212192.3639 18075.3642 0.0000 0.0000 34544.2250 -155356.5909 299.5854 -189900.8159 -155263.5028 299.0663 -113.7733 -81.3824 563438.3956 1.2701 1.2608 LDB: ============= START OF LOAD BALANCING ============== 10059.1 LDB: ============== END OF LOAD BALANCING =============== 10059.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10059.1 LDB: ============= START OF LOAD BALANCING ============== 10059.4 LDB: Largest compute 5796 load 0.021529 is 18.1% of average load 0.119147 LDB: Average compute 0.001337 is 1.1% of average load 0.119147 LDB: TIME 10059.4 LOAD: AVG 0.119147 MAX 0.161165 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 10059.4 LOAD: AVG 0.119147 MAX 0.161165 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 10059.4 LOAD: AVG 0.119147 MAX 0.161165 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 10059.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10059.4 PRESSURE: 3853000 326.583 124.512 127.842 124.513 407.109 40.8017 127.842 40.8022 141.589 GPRESSURE: 3853000 352.66 76.3134 136.417 175.536 443.043 55.4868 115.336 60.5451 176.947 PRESSAVG: 3853000 18.2977 -39.303 7.19775 -39.303 -35.8844 0.53504 7.19775 0.535009 16.5616 GPRESSAVG: 3853000 18.808 -38.9905 7.35164 -39.213 -35.7175 0.914116 6.81823 0.608156 16.1148 TIMING: 3853000 CPU: 10057.7, 0.00257741/step Wall: 10057.7, 0.00257741/step, 4.40093 hours remaining, 212.539062 MB of memory in use. ENERGY: 3853000 604.9540 1802.7781 1762.5593 103.2097 -212949.4076 18782.0646 0.0000 0.0000 34731.3212 -155162.5208 301.2080 -189893.8420 -155063.9214 299.6131 291.7606 324.2167 561855.4742 -0.3417 -0.2649 PRESSURE: 3854000 -48.2275 47.8376 -71.0479 47.8376 -209.071 48.8895 -71.047 48.8907 -130.128 GPRESSURE: 3854000 -62.0141 31.8495 -119.651 47.2934 -131.177 94.7735 -98.3971 84.6932 -92.8981 PRESSAVG: 3854000 -12.3813 -23.0589 17.5346 -23.0589 -7.74954 -3.46363 17.5346 -3.46362 23.3876 GPRESSAVG: 3854000 -12.7408 -23.0132 17.9695 -23.2661 -7.87971 -3.66145 17.6919 -3.46584 23.5415 TIMING: 3854000 CPU: 10060.2, 0.0025681/step Wall: 10060.2, 0.0025681/step, 4.38432 hours remaining, 212.742188 MB of memory in use. ENERGY: 3854000 596.4708 1784.5269 1712.5643 94.1048 -212208.1694 17963.5487 0.0000 0.0000 34438.1646 -155618.7892 298.6656 -190056.9539 -155526.0508 299.4192 -129.1424 -95.3631 561025.7176 1.0856 0.9737 PRESSURE: 3855000 -123.271 36.6116 198.764 36.6117 -273.226 74.7397 198.764 74.7397 -397.624 GPRESSURE: 3855000 -144.452 23.6135 160.868 -25.4362 -176.59 62.6412 175.676 -28.1454 -371.65 PRESSAVG: 3855000 -18.025 -12.1436 21.7919 -12.1437 -22.8958 52.3532 21.7919 52.3532 28.7177 GPRESSAVG: 3855000 -17.6584 -12.4666 21.0946 -11.6976 -22.711 52.2548 22.0338 52.4421 28.4649 TIMING: 3855000 CPU: 10062.8, 0.00256226/step Wall: 10062.8, 0.00256226/step, 4.37363 hours remaining, 212.742188 MB of memory in use. ENERGY: 3855000 595.2415 1771.2685 1717.7705 112.1190 -212060.4036 17874.4115 0.0000 0.0000 34325.2582 -155664.3344 297.6864 -189989.5926 -155569.5170 298.3997 -264.7070 -230.8971 562382.6212 -4.0677 -3.9682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3855000 WRITING COORDINATES TO DCD FILE MD.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 373.764 -70.9502 37.499 -70.9497 215.899 138.098 37.5001 138.096 127.055 GPRESSURE: 3856000 367.101 -65.5782 21.813 -37.3213 282.23 114.496 26.9336 120.866 154.892 PRESSAVG: 3856000 11.3929 13.6122 5.15295 13.6122 -14.6963 0.761606 5.15296 0.761597 6.09254 GPRESSAVG: 3856000 11.2555 13.6862 5.36195 13.4216 -14.7817 0.937764 4.92959 0.727948 6.13029 TIMING: 3856000 CPU: 10065.7, 0.00286636/step Wall: 10065.7, 0.00286636/step, 4.89192 hours remaining, 212.742188 MB of memory in use. ENERGY: 3856000 571.5915 1803.8639 1732.0001 103.7140 -213032.6527 18721.6545 0.0000 0.0000 34242.7673 -155857.0616 296.9710 -190099.8288 -155757.1873 298.2870 238.9058 268.0744 560405.7593 0.9297 0.8680 LDB: ============= START OF LOAD BALANCING ============== 10069.7 LDB: ============== END OF LOAD BALANCING =============== 10069.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10069.7 LDB: ============= START OF LOAD BALANCING ============== 10069.9 LDB: Largest compute 5796 load 0.023290 is 19.6% of average load 0.119107 LDB: Average compute 0.001336 is 1.1% of average load 0.119107 LDB: TIME 10069.9 LOAD: AVG 0.119107 MAX 0.158527 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.828 MB LDB: TIME 10069.9 LOAD: AVG 0.119107 MAX 0.158527 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.828 MB LDB: TIME 10069.9 LOAD: AVG 0.119107 MAX 0.158527 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10070 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10070 PRESSURE: 3857000 -317.413 -118.028 21.4382 -118.028 -361.658 -13.6922 21.439 -13.6918 -14.8991 GPRESSURE: 3857000 -267.46 -156.008 45.0596 -123.43 -350.941 22.9044 -6.44927 -78.5047 24.0343 PRESSAVG: 3857000 7.66204 -26.8253 -4.43018 -26.8253 -54.1082 10.6539 -4.43017 10.6539 35.9829 GPRESSAVG: 3857000 7.75752 -26.744 -4.3083 -26.8572 -54.1124 10.7168 -4.35064 10.4927 36.0287 TIMING: 3857000 CPU: 10068.2, 0.00257591/step Wall: 10068.2, 0.00257591/step, 4.39551 hours remaining, 213.058594 MB of memory in use. ENERGY: 3857000 583.7323 1741.3348 1716.7204 103.4603 -212331.5580 18031.3128 0.0000 0.0000 34587.2538 -155567.7435 299.9586 -190154.9973 -155479.0015 298.9693 -231.3233 -198.1224 562470.8041 -3.4878 -3.4421 PRESSURE: 3858000 -408.458 -17.43 7.7749 -17.4291 10.0573 38.6374 7.7758 38.6384 -60.7642 GPRESSURE: 3858000 -377.402 26.8177 -31.4928 -49.9679 38.1046 91.3383 23.081 47.3588 -22.3163 PRESSAVG: 3858000 -0.22211 -3.03973 27.2972 -3.03972 25.5239 17.3693 27.2972 17.3694 -11.0825 GPRESSAVG: 3858000 -0.266751 -2.88895 27.0934 -2.83328 25.6124 17.1119 27.143 17.5274 -11.3336 TIMING: 3858000 CPU: 10070.8, 0.00256908/step Wall: 10070.8, 0.00256908/step, 4.38314 hours remaining, 213.058594 MB of memory in use. ENERGY: 3858000 608.0977 1745.9554 1735.1745 106.5034 -212211.6155 18106.8610 0.0000 0.0000 34569.4396 -155339.5840 299.8041 -189909.0236 -155239.2840 298.7051 -153.0550 -120.5380 561289.9593 4.7398 4.6707 PRESSURE: 3859000 -210.343 -3.98621 -103.304 -3.98566 -86.074 -239.619 -103.305 -239.62 -50.8555 GPRESSURE: 3859000 -185.806 -14.6149 -75.8744 -7.76746 -25.7663 -291.445 -67.4473 -222.619 -33.0103 PRESSAVG: 3859000 -21.2204 -11.1767 14.4632 -11.1767 35.096 -3.53375 14.4631 -3.53375 -7.35743 GPRESSAVG: 3859000 -21.2215 -11.2485 14.0473 -11.1461 35.1825 -3.27416 14.5162 -3.39819 -7.37399 TIMING: 3859000 CPU: 10073.4, 0.00256648/step Wall: 10073.4, 0.00256648/step, 4.37799 hours remaining, 213.058594 MB of memory in use. ENERGY: 3859000 622.8937 1804.8327 1727.9722 105.7179 -212151.4094 18019.7643 0.0000 0.0000 34526.2931 -155343.9355 299.4299 -189870.2286 -155249.0278 299.3935 -115.7576 -81.5274 561854.2720 2.1727 2.1957 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3860000 WRITING COORDINATES TO RESTART FILE AT STEP 3860000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3860000 -118.397 -23.0247 7.16301 -23.0256 46.0071 84.5908 7.1616 84.5924 -112.143 GPRESSURE: 3860000 -133.147 -57.5241 74.5045 -44.7843 105.055 96.5236 27.6501 143.23 -55.797 PRESSAVG: 3860000 29.0346 9.82061 16.8386 9.8206 -24.5461 22.3668 16.8386 22.3669 -9.46079 GPRESSAVG: 3860000 28.9785 10.0752 17.1937 9.63274 -24.6187 22.8693 16.9043 21.7115 -9.28247 TIMING: 3860000 CPU: 10075.9, 0.00257396/step Wall: 10075.9, 0.00257396/step, 4.39003 hours remaining, 213.058594 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: 3860000 655.5366 1766.5750 1744.0252 106.2688 -212669.5646 18264.6413 0.0000 0.0000 34429.5448 -155702.9730 298.5909 -190132.5178 -155610.2205 298.7232 -61.5111 -27.9628 562801.1491 -1.6574 -1.6409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3860000 WRITING VELOCITIES TO RESTART FILE AT STEP 3860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10080 LDB: ============== END OF LOAD BALANCING =============== 10080 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10080 LDB: ============= START OF LOAD BALANCING ============== 10080.2 LDB: Largest compute 5796 load 0.021732 is 18.2% of average load 0.119185 LDB: Average compute 0.001338 is 1.1% of average load 0.119185 LDB: TIME 10080.2 LOAD: AVG 0.119185 MAX 0.161408 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.113 MB LDB: TIME 10080.2 LOAD: AVG 0.119185 MAX 0.161408 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.133 MB LDB: TIME 10080.2 LOAD: AVG 0.119185 MAX 0.161408 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10080.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10080.3 PRESSURE: 3861000 146.645 -123.062 -99.6736 -123.062 -9.59162 11.4089 -99.6751 11.4091 -35.7677 GPRESSURE: 3861000 169.364 -125.883 -131.178 -76.3825 34.4688 46.1861 -1.97691 -21.2626 -4.55044 PRESSAVG: 3861000 -38.1629 13.6719 -41.2352 13.6719 10.4802 38.9141 -41.2353 38.9141 19.1559 GPRESSAVG: 3861000 -37.9975 13.2752 -40.9966 14.0752 10.3522 39.2455 -41.174 39.2722 19.1531 TIMING: 3861000 CPU: 10078.5, 0.00258919/step Wall: 10078.5, 0.00258919/step, 4.41529 hours remaining, 211.769531 MB of memory in use. ENERGY: 3861000 602.9977 1798.0581 1732.1837 108.2747 -212623.5108 18495.1522 0.0000 0.0000 34383.7730 -155503.0714 298.1939 -189886.8445 -155414.4604 298.0479 33.7618 66.4274 562849.5614 -2.8423 -2.8307 PRESSURE: 3862000 -150.377 -109.928 -45.5787 -109.928 83.5024 -73.5413 -45.5773 -73.5412 -38.228 GPRESSURE: 3862000 -90.7436 -51.3686 -48.2235 -148.991 100.875 -56.9963 -60.0546 -84.9021 -26.5412 PRESSAVG: 3862000 -6.29876 19.2264 5.24856 19.2264 22.2278 -10.1898 5.24859 -10.1897 -26.0079 GPRESSAVG: 3862000 -6.11201 19.1279 5.00115 19.1383 22.3938 -10.4693 4.68711 -10.2544 -26.3859 TIMING: 3862000 CPU: 10081.1, 0.00256452/step Wall: 10081.1, 0.00256452/step, 4.37251 hours remaining, 211.972656 MB of memory in use. ENERGY: 3862000 602.6886 1780.6466 1755.4327 106.5161 -211906.7693 18049.8398 0.0000 0.0000 34283.3927 -155328.2527 297.3234 -189611.6454 -155231.8145 298.7791 -35.0341 -5.4699 561950.1287 -3.3596 -3.3680 PRESSURE: 3863000 -104.954 -17.8313 -74.0757 -17.8306 39.2269 -69.5459 -74.0754 -69.5464 7.24361 GPRESSURE: 3863000 -64.059 0.097977 -55.0497 12.7549 72.5972 -67.343 -32.6985 -15.0695 22.9013 PRESSAVG: 3863000 -7.13151 -34.6043 -15.8512 -34.6043 -2.10606 -40.0499 -15.8512 -40.05 15.4085 GPRESSAVG: 3863000 -7.33167 -34.6672 -16.2792 -34.4346 -2.13808 -40.0856 -15.1138 -40.0055 15.5489 TIMING: 3863000 CPU: 10083.7, 0.00256747/step Wall: 10083.7, 0.00256747/step, 4.37682 hours remaining, 211.972656 MB of memory in use. ENERGY: 3863000 568.2144 1825.8052 1751.1123 99.1470 -212770.5804 18346.1288 0.0000 0.0000 34628.8964 -155551.2764 300.3197 -190180.1729 -155453.4063 299.1698 -19.4946 10.4798 561391.5230 2.0570 2.0264 PRESSURE: 3864000 -8.68415 199.962 -2.48884 199.962 -5.53777 -59.2306 -2.48885 -59.23 -108.188 GPRESSURE: 3864000 31.3611 199.921 67.0169 173.81 17.7967 -155.666 -6.11041 -3.40242 -83.9979 PRESSAVG: 3864000 -30.0227 0.31776 -37.1072 0.317734 36.4196 -8.34968 -37.1072 -8.34968 4.05155 GPRESSAVG: 3864000 -30.1686 0.332223 -36.758 0.203276 36.2522 -8.68802 -37.3685 -7.96921 4.27087 TIMING: 3864000 CPU: 10086.2, 0.00256393/step Wall: 10086.2, 0.00256393/step, 4.37008 hours remaining, 211.972656 MB of memory in use. ENERGY: 3864000 583.1052 1772.9112 1766.1331 90.2568 -212157.6740 18066.5163 0.0000 0.0000 34369.0934 -155509.6580 298.0666 -189878.7515 -155411.7067 298.8311 -40.8034 -11.6134 561292.6384 3.4828 3.4515 LDB: ============= START OF LOAD BALANCING ============== 10090.3 LDB: ============== END OF LOAD BALANCING =============== 10090.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10090.3 LDB: ============= START OF LOAD BALANCING ============== 10090.5 LDB: Largest compute 5796 load 0.021809 is 18.3% of average load 0.119169 LDB: Average compute 0.001333 is 1.1% of average load 0.119169 LDB: TIME 10090.5 LOAD: AVG 0.119169 MAX 0.160427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.824 MB LDB: TIME 10090.5 LOAD: AVG 0.119169 MAX 0.160427 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.914 MB LDB: TIME 10090.5 LOAD: AVG 0.119169 MAX 0.160427 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.914 MB LDB: ============== END OF LOAD BALANCING =============== 10090.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10090.5 PRESSURE: 3865000 100.815 -48.2791 124.948 -48.2795 126.261 -27.2811 124.948 -27.2806 -91.6696 GPRESSURE: 3865000 165.481 18.7672 95.2342 68.6431 132.572 -46.3819 129.007 27.2963 -61.2182 PRESSAVG: 3865000 -11.8932 27.2555 11.9769 27.2555 38.1413 9.14837 11.9769 9.14835 -6.64265 GPRESSAVG: 3865000 -11.993 27.2085 11.592 27.4273 38.2279 9.51718 12.0616 9.18225 -6.6722 TIMING: 3865000 CPU: 10088.8, 0.00257875/step Wall: 10088.8, 0.00257875/step, 4.39462 hours remaining, 211.320312 MB of memory in use. ENERGY: 3865000 609.5345 1815.5678 1729.8608 107.3655 -212606.9348 18514.7552 0.0000 0.0000 34565.8934 -155263.9576 299.7734 -189829.8510 -155165.0733 299.2669 45.1355 78.9449 562971.0235 6.5351 6.5209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3865000 WRITING COORDINATES TO DCD FILE MD.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 -7.43964 25.7307 13.6659 25.7315 38.5067 -84.159 13.6665 -84.1573 45.0333 GPRESSURE: 3866000 65.248 76.1468 -4.87901 14.577 56.7634 -89.0799 1.39395 -120.555 58.2517 PRESSAVG: 3866000 4.72019 -3.47613 0.38527 -3.47613 -16.5883 -12.4147 0.385309 -12.4147 1.40282 GPRESSAVG: 3866000 4.85684 -3.35448 0.653688 -3.93345 -16.5189 -12.8856 -0.506073 -11.9257 1.30891 TIMING: 3866000 CPU: 10091.5, 0.00266816/step Wall: 10091.5, 0.00266816/step, 4.54625 hours remaining, 211.648438 MB of memory in use. ENERGY: 3866000 642.6345 1769.3572 1739.9588 104.6981 -212601.2303 18304.4507 0.0000 0.0000 34553.9208 -155486.2101 299.6695 -190040.1309 -155393.7584 299.3845 25.3668 60.0877 561422.7930 -3.4884 -3.4510 PRESSURE: 3867000 -268.41 -36.4914 -13.2215 -36.4933 268.972 -25.6548 -13.2215 -25.6545 -204.658 GPRESSURE: 3867000 -251.039 18.5549 75.8361 -188.033 270.358 24.1408 -25.7437 -26.9596 -133.82 PRESSAVG: 3867000 1.90747 -13.6227 -9.43943 -13.6226 20.3229 16.4856 -9.43946 16.4856 -17.6577 GPRESSAVG: 3867000 2.11878 -13.4186 -9.80686 -13.5228 20.4566 16.9983 -9.0383 16.0637 -18.0167 TIMING: 3867000 CPU: 10094, 0.00255956/step Wall: 10094, 0.00255956/step, 4.3605 hours remaining, 211.648438 MB of memory in use. ENERGY: 3867000 628.4643 1763.7485 1727.9120 98.5799 -212507.2018 18303.4527 0.0000 0.0000 34537.1673 -155447.8770 299.5242 -189985.0444 -155352.5978 298.6337 -68.0322 -38.1668 562185.6483 1.5242 1.5196 PRESSURE: 3868000 -325.075 54.8664 -176.472 54.8661 -186.464 -19.569 -176.474 -19.5695 -44.6441 GPRESSURE: 3868000 -261.487 -14.5939 -142.164 10.3275 -206.111 -54.4109 -177.03 -37.5614 15.3286 PRESSAVG: 3868000 14.3526 -17.3402 0.639754 -17.3402 14.184 7.43992 0.6398 7.43991 -21.4937 GPRESSAVG: 3868000 14.5006 -17.2104 1.20269 -17.0825 13.7576 7.15247 0.307085 7.7669 -21.0599 TIMING: 3868000 CPU: 10096.6, 0.00256549/step Wall: 10096.6, 0.00256549/step, 4.36988 hours remaining, 211.648438 MB of memory in use. ENERGY: 3868000 628.1300 1721.5966 1730.7143 101.1083 -212420.8352 18112.5700 0.0000 0.0000 34573.1543 -155553.5617 299.8363 -190126.7160 -155461.4453 298.6823 -185.3946 -150.7566 562254.1533 2.3476 2.3994 LDB: ============= START OF LOAD BALANCING ============== 10100.6 LDB: ============== END OF LOAD BALANCING =============== 10100.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10100.6 LDB: ============= START OF LOAD BALANCING ============== 10100.9 LDB: Largest compute 5796 load 0.020744 is 17.4% of average load 0.119065 LDB: Average compute 0.001340 is 1.1% of average load 0.119065 LDB: TIME 10100.9 LOAD: AVG 0.119065 MAX 0.160284 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.402 MB LDB: TIME 10100.9 LOAD: AVG 0.119065 MAX 0.160284 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.473 MB LDB: TIME 10100.9 LOAD: AVG 0.119065 MAX 0.160284 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10100.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10100.9 PRESSURE: 3869000 -128.206 -7.86617 152.329 -7.86663 -240.706 16.3429 152.329 16.3419 -148.667 GPRESSURE: 3869000 -130.774 -1.24579 132.237 -35.9521 -209.225 28.2603 186.371 20.845 -76.1612 PRESSAVG: 3869000 -0.996516 -1.86189 8.623 -1.86183 7.51636 7.18129 8.62299 7.18128 -4.97696 GPRESSAVG: 3869000 -0.933462 -1.67121 8.73511 -2.4207 7.53037 7.03785 8.90492 6.98624 -5.04125 TIMING: 3869000 CPU: 10099.2, 0.00257896/step Wall: 10099.2, 0.00257896/step, 4.39211 hours remaining, 210.406250 MB of memory in use. ENERGY: 3869000 629.4396 1770.1688 1733.5548 97.3852 -212262.8550 18078.1543 0.0000 0.0000 34147.6939 -155806.4586 296.1465 -189954.1525 -155715.2373 298.0195 -172.5266 -138.7200 562656.9896 0.5143 0.5186 PRESSURE: 3870000 50.2353 -239.183 67.3882 -239.182 -57.2813 -159.47 67.3887 -159.471 29.5698 GPRESSURE: 3870000 58.4485 -221.851 33.2458 -249.017 -4.50258 -162.193 9.20277 -144.882 77.0366 PRESSAVG: 3870000 -5.61471 -21.3912 2.41151 -21.3912 9.37186 17.0913 2.41151 17.0914 -11.092 GPRESSAVG: 3870000 -5.61344 -21.5092 2.23735 -21.1246 9.38779 17.2011 2.16778 17.2894 -11.0988 TIMING: 3870000 CPU: 10101.7, 0.00256894/step Wall: 10101.7, 0.00256894/step, 4.37433 hours remaining, 210.406250 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: 3870000 595.4633 1811.3487 1713.5354 90.8855 -212590.6819 18367.4601 0.0000 0.0000 34369.9406 -155642.0486 298.0739 -190011.9891 -155552.6861 298.4013 7.5079 43.6608 561565.8862 -2.4450 -2.4415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3870000 WRITING COORDINATES TO DCD FILE MD.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 -179.983 -26.7759 -65.1512 -26.7769 -18.2035 85.4079 -65.1513 85.4083 225.154 GPRESSURE: 3871000 -140.062 -20.2959 -61.0032 34.2101 48.3378 126.051 0.695782 15.4378 222.516 PRESSAVG: 3871000 -21.2286 -13.5597 1.0203 -13.5597 36.0311 -31.685 1.0203 -31.6849 -3.22092 GPRESSAVG: 3871000 -21.0177 -14.0578 1.06071 -13.7402 35.6862 -31.6564 1.27227 -31.9092 -3.45548 TIMING: 3871000 CPU: 10104.3, 0.00257871/step Wall: 10104.3, 0.00257871/step, 4.39025 hours remaining, 210.535156 MB of memory in use. ENERGY: 3871000 586.9829 1771.5371 1734.6765 106.0958 -212199.2828 18348.4768 0.0000 0.0000 34592.3594 -155059.1542 300.0029 -189651.5136 -154962.5469 299.0217 8.9895 43.5972 559912.8521 3.8605 3.7377 PRESSURE: 3872000 -49.8944 -87.5322 8.77922 -87.5328 187.24 -14.3539 8.77838 -14.3541 53.7982 GPRESSURE: 3872000 -9.81331 -39.7131 -31.0632 -103.47 230.653 53.959 -28.6493 9.70497 74.0285 PRESSAVG: 3872000 41.7284 -24.3237 -3.70142 -24.3237 -24.4794 11.9953 -3.7014 11.9952 -20.2978 GPRESSAVG: 3872000 41.4612 -23.9325 -3.58325 -24.2905 -24.4855 12.1047 -4.09022 11.9352 -20.021 TIMING: 3872000 CPU: 10106.9, 0.002559/step Wall: 10106.9, 0.002559/step, 4.35599 hours remaining, 210.535156 MB of memory in use. ENERGY: 3872000 553.2403 1759.6978 1757.3767 104.8984 -211927.9570 18151.3798 0.0000 0.0000 34610.0572 -154991.3069 300.1564 -189601.3641 -154896.7509 299.9595 63.7144 98.2894 562526.0375 -1.0162 -1.0151 LDB: ============= START OF LOAD BALANCING ============== 10110.9 LDB: ============== END OF LOAD BALANCING =============== 10110.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10110.9 LDB: ============= START OF LOAD BALANCING ============== 10111.2 LDB: Largest compute 5796 load 0.021473 is 18.0% of average load 0.119102 LDB: Average compute 0.001343 is 1.1% of average load 0.119102 LDB: TIME 10111.2 LOAD: AVG 0.119102 MAX 0.159581 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.406 MB LDB: TIME 10111.2 LOAD: AVG 0.119102 MAX 0.159581 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.406 MB LDB: TIME 10111.2 LOAD: AVG 0.119102 MAX 0.159581 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.406 MB LDB: ============== END OF LOAD BALANCING =============== 10111.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10111.2 PRESSURE: 3873000 77.9483 40.4259 -238.685 40.4261 -32.955 -45.1745 -238.684 -45.1745 -477.399 GPRESSURE: 3873000 165.778 25.5976 -217.265 41.0164 -68.956 47.4642 -279.061 -70.5937 -413.589 PRESSAVG: 3873000 15.4838 -25.484 -24.2079 -25.484 -15.0967 2.39656 -24.2079 2.39656 -3.17464 GPRESSAVG: 3873000 15.551 -25.4919 -24.391 -25.3934 -15.4651 2.47649 -23.9235 2.48198 -3.07059 TIMING: 3873000 CPU: 10109.5, 0.0025737/step Wall: 10109.5, 0.0025737/step, 4.3803 hours remaining, 210.609375 MB of memory in use. ENERGY: 3873000 633.6686 1770.6488 1748.8296 104.3871 -212133.1590 18289.7178 0.0000 0.0000 34614.7327 -154971.1744 300.1969 -189585.9071 -154872.4828 299.3859 -144.1352 -105.5892 563064.1873 -0.9292 -0.9949 PRESSURE: 3874000 -137.397 54.3409 -85.4705 54.3409 85.6704 22.5832 -85.4713 22.5835 -16.6652 GPRESSURE: 3874000 -85.5601 77.8105 -30.0215 80.977 90.0916 29.9821 -59.2352 -37.8366 23.7705 PRESSAVG: 3874000 -29.4195 -1.68161 5.83083 -1.68164 2.18261 23.6727 5.8308 23.6727 18.0745 GPRESSAVG: 3874000 -29.1087 -1.8527 5.71105 -1.67505 2.28789 23.3408 6.03102 23.5744 17.8514 TIMING: 3874000 CPU: 10112, 0.00255719/step Wall: 10112, 0.00255719/step, 4.35148 hours remaining, 210.609375 MB of memory in use. ENERGY: 3874000 606.2649 1797.7842 1723.4832 104.9796 -211901.2659 18213.1916 0.0000 0.0000 34702.4977 -154753.0646 300.9581 -189455.5624 -154659.3846 299.9019 -22.7972 9.4340 563396.1063 -3.0541 -2.9898 PRESSURE: 3875000 -94.82 -178.733 6.38023 -178.733 40.9025 41.8004 6.38 41.8025 -18.2195 GPRESSURE: 3875000 -77.6098 -213.09 -26.1948 -148.569 92.6397 -34.0459 -29.8017 33.601 24.689 PRESSAVG: 3875000 19.556 38.3194 14.5076 38.3195 -29.187 19.1872 14.5076 19.1872 3.81907 GPRESSAVG: 3875000 19.2844 38.3578 14.4734 38.7197 -28.7446 19.3017 14.5504 19.5085 3.64045 TIMING: 3875000 CPU: 10114.6, 0.00257036/step Wall: 10114.6, 0.00257036/step, 4.37318 hours remaining, 210.609375 MB of memory in use. ENERGY: 3875000 619.1191 1811.5914 1753.8987 96.7519 -212138.8598 18182.2542 0.0000 0.0000 34548.1958 -155127.0486 299.6199 -189675.2444 -155040.1842 300.2332 -24.0457 13.2396 562397.8508 -1.9373 -1.9399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3875000 WRITING COORDINATES TO DCD FILE MD.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 -105.485 -61.0095 37.8394 -61.0085 -301.701 137.245 37.8404 137.245 316.433 GPRESSURE: 3876000 -36.8838 -82.9189 3.23056 -104.141 -300.243 164.105 16.2072 88.0358 346.547 PRESSAVG: 3876000 0.122893 -42.6142 8.66392 -42.6142 1.94964 10.2451 8.6639 10.2451 13.9805 GPRESSAVG: 3876000 0.111907 -42.5295 8.90528 -43.3952 1.55679 10.3963 8.02452 9.8899 13.9653 TIMING: 3876000 CPU: 10117.2, 0.00258066/step Wall: 10117.2, 0.00258066/step, 4.38999 hours remaining, 210.734375 MB of memory in use. ENERGY: 3876000 582.8261 1787.1659 1716.4468 92.4399 -212391.5768 18225.2437 0.0000 0.0000 34380.4175 -155607.0371 298.1648 -189987.4545 -155508.5001 299.4991 -30.2511 3.1401 563006.7668 5.3510 5.2113 LDB: ============= START OF LOAD BALANCING ============== 10121.2 LDB: ============== END OF LOAD BALANCING =============== 10121.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10121.2 LDB: ============= START OF LOAD BALANCING ============== 10121.5 LDB: Largest compute 5795 load 0.021229 is 17.8% of average load 0.119205 LDB: Average compute 0.001347 is 1.1% of average load 0.119205 LDB: TIME 10121.5 LOAD: AVG 0.119205 MAX 0.159738 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.383 MB LDB: TIME 10121.5 LOAD: AVG 0.119205 MAX 0.159738 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: TIME 10121.5 LOAD: AVG 0.119205 MAX 0.159738 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10121.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10121.5 PRESSURE: 3877000 -31.8593 150.955 18.3304 150.954 205.335 11.1337 18.3315 11.1311 25.1108 GPRESSURE: 3877000 11.7624 103.506 64.9202 145.975 229.313 -29.8249 -14.2225 84.0046 46.0994 PRESSAVG: 3877000 -1.23835 -2.23245 -2.34069 -2.23248 -32.1609 5.74004 -2.34071 5.74005 19.899 GPRESSAVG: 3877000 -1.48275 -2.116 -2.27225 -1.70792 -31.8951 5.41385 -2.03116 5.87032 19.9353 TIMING: 3877000 CPU: 10119.7, 0.00257192/step Wall: 10119.7, 0.00257192/step, 4.3744 hours remaining, 211.515625 MB of memory in use. ENERGY: 3877000 634.2715 1751.8692 1729.3356 104.0274 -212563.7878 18415.1154 0.0000 0.0000 34522.6153 -155406.5533 299.3980 -189929.1686 -155316.2746 298.7535 66.1955 95.7251 560710.5353 -4.5001 -4.4808 PRESSURE: 3878000 -127.498 -75.2768 -96.0518 -75.2768 11.9844 -5.11802 -96.0525 -5.11698 -252.79 GPRESSURE: 3878000 -82.2927 -73.8854 -109.667 -71.8862 -0.345606 -60.2724 29.7301 7.01896 -179.894 PRESSAVG: 3878000 -15.2189 -2.00097 22.4934 -2.00096 3.15955 -4.89402 22.4935 -4.89399 12.7689 GPRESSAVG: 3878000 -15.0724 -2.22318 22.4087 -1.93731 2.77387 -4.85538 22.3853 -4.97283 12.9375 TIMING: 3878000 CPU: 10122.3, 0.00256336/step Wall: 10122.3, 0.00256336/step, 4.35914 hours remaining, 211.515625 MB of memory in use. ENERGY: 3878000 593.3030 1735.9948 1729.3048 116.5694 -211988.7683 18002.0104 0.0000 0.0000 34645.6294 -155165.9566 300.4649 -189811.5860 -155068.0317 299.0848 -122.7677 -87.5109 562424.1315 0.2365 0.2130 PRESSURE: 3879000 -120.354 68.9176 -176.884 68.918 44.3467 37.5729 -176.884 37.5735 -145.417 GPRESSURE: 3879000 -48.2482 38.5291 -155.173 196.892 60.0232 59.9626 -151.034 -29.5659 -140.308 PRESSAVG: 3879000 -11.8957 -14.8351 -34.6283 -14.8351 -4.25753 -0.680497 -34.6283 -0.680537 13.3925 GPRESSAVG: 3879000 -11.9006 -14.6032 -35.2524 -14.799 -4.02103 -0.444802 -34.6519 -0.720621 13.1515 TIMING: 3879000 CPU: 10124.9, 0.00255729/step Wall: 10124.9, 0.00255729/step, 4.34811 hours remaining, 211.515625 MB of memory in use. ENERGY: 3879000 637.0184 1784.5138 1719.1808 100.8811 -212242.2549 18258.4700 0.0000 0.0000 34508.3952 -155233.7955 299.2747 -189742.1907 -155140.6931 299.3333 -73.8081 -42.8445 562387.6494 -0.9203 -0.9234 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 3880000 150.217 -11.2389 -68.2023 -11.2384 93.3499 -48.7346 -68.202 -48.7354 -220.161 GPRESSURE: 3880000 148.298 86.7442 -51.8009 -92.7747 105.513 -46.3663 -50.4395 -74.5401 -131.159 PRESSAVG: 3880000 4.40205 24.4926 2.96015 24.4926 -14.4007 8.21299 2.9601 8.21299 11.0422 GPRESSAVG: 3880000 4.37009 24.5004 3.28479 24.6753 -14.4014 8.01305 3.44487 8.27155 11.0739 TIMING: 3880000 CPU: 10127.5, 0.00263635/step Wall: 10127.5, 0.00263635/step, 4.4818 hours remaining, 211.515625 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: 3880000 578.3985 1733.5012 1717.0981 88.6513 -211756.8643 18227.1489 0.0000 0.0000 34431.9571 -154980.1093 298.6118 -189412.0663 -154883.6062 299.4862 7.8020 40.8839 562657.1970 0.3478 0.3475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3880000 LDB: ============= START OF LOAD BALANCING ============== 10131.5 LDB: ============== END OF LOAD BALANCING =============== 10131.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10131.5 LDB: ============= START OF LOAD BALANCING ============== 10131.8 LDB: Largest compute 5796 load 0.021727 is 18.2% of average load 0.119136 LDB: Average compute 0.001345 is 1.1% of average load 0.119136 LDB: TIME 10131.8 LOAD: AVG 0.119136 MAX 0.159607 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.348 MB LDB: TIME 10131.8 LOAD: AVG 0.119136 MAX 0.159607 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.348 MB LDB: TIME 10131.8 LOAD: AVG 0.119136 MAX 0.159607 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.348 MB LDB: ============== END OF LOAD BALANCING =============== 10131.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10131.8 PRESSURE: 3881000 -143.859 -89.4715 54.5903 -89.4716 -111.306 53.6992 54.5912 53.6981 -66.5611 GPRESSURE: 3881000 -90.4003 -115.621 4.75723 -91.074 -107.363 98.5987 142.397 18.3853 -28.6759 PRESSAVG: 3881000 -13.1882 15.1484 -17.2444 15.1484 20.0758 -11.3908 -17.2444 -11.3908 -2.40475 GPRESSAVG: 3881000 -13.1826 15.0894 -17.0286 15.1703 20.3192 -11.0204 -17.4479 -11.6067 -2.69996 TIMING: 3881000 CPU: 10130.1, 0.00257899/step Wall: 10130.1, 0.00257899/step, 4.38357 hours remaining, 211.304688 MB of memory in use. ENERGY: 3881000 577.5842 1783.5512 1736.2815 98.6272 -211497.7580 17912.8212 0.0000 0.0000 34807.7985 -154581.0942 301.8713 -189388.8927 -154488.4320 301.0975 -107.2419 -75.4796 563382.1879 1.4943 1.4789 PRESSURE: 3882000 7.1049 -12.5582 20.6686 -12.5592 -1.62859 1.45429 20.6686 1.45476 -63.9596 GPRESSURE: 3882000 11.7498 32.1907 41.9095 28.1821 58.8004 -134.133 7.72283 22.7655 -23.3844 PRESSAVG: 3882000 -23.7132 6.30864 5.98162 6.30865 -1.10347 27.242 5.98161 27.2421 23.8443 GPRESSAVG: 3882000 -23.6432 6.59767 5.67367 5.97196 -1.34647 26.6174 5.99086 27.4637 23.8291 TIMING: 3882000 CPU: 10132.6, 0.0025628/step Wall: 10132.6, 0.0025628/step, 4.35533 hours remaining, 211.507812 MB of memory in use. ENERGY: 3882000 615.2140 1794.0409 1735.8267 99.2818 -211820.6827 18235.0212 0.0000 0.0000 34772.9999 -154568.2982 301.5695 -189341.2981 -154480.9405 301.3843 -19.4944 15.7219 561490.0208 -0.3241 -0.3869 PRESSURE: 3883000 91.1006 -15.6092 -24.6815 -15.6093 77.7028 26.8015 -24.6821 26.8015 -61.6459 GPRESSURE: 3883000 91.1197 9.26548 -83.275 -100.396 105.678 -57.7581 -20.609 8.24097 -2.87367 PRESSAVG: 3883000 -22.2297 13.2904 13.6287 13.2904 24.6636 -11.4457 13.6287 -11.4457 13.5126 GPRESSAVG: 3883000 -22.326 12.7978 13.9235 13.6124 24.7517 -10.969 13.3682 -11.7971 13.4803 TIMING: 3883000 CPU: 10135.2, 0.00256005/step Wall: 10135.2, 0.00256005/step, 4.34995 hours remaining, 211.507812 MB of memory in use. ENERGY: 3883000 594.4059 1784.7971 1739.2987 104.6252 -212058.0039 18147.2974 0.0000 0.0000 34601.4506 -155086.1290 300.0817 -189687.5796 -154989.8836 300.4684 35.7192 64.6412 561233.9542 5.3155 5.3020 PRESSURE: 3884000 15.9708 129.998 -64.1307 129.997 17.9201 -147.713 -64.1312 -147.714 -26.0019 GPRESSURE: 3884000 97.313 180.202 10.0772 137.959 2.8784 -145.213 -57.5079 -107.705 5.04193 PRESSAVG: 3884000 5.34669 -1.75561 1.29579 -1.75566 -20.3523 23.5093 1.29576 23.5093 5.21238 GPRESSAVG: 3884000 5.35142 -1.05851 1.6772 -2.08766 -20.1106 23.4963 1.43748 23.4852 4.85157 TIMING: 3884000 CPU: 10137.8, 0.00256236/step Wall: 10137.8, 0.00256236/step, 4.35317 hours remaining, 211.507812 MB of memory in use. ENERGY: 3884000 615.4555 1751.9515 1744.3848 96.4589 -212273.0229 18217.9655 0.0000 0.0000 34532.7516 -155314.0550 299.4859 -189846.8066 -155215.7222 300.1120 2.6297 35.0778 561168.9082 -3.2644 -3.3026 LDB: ============= START OF LOAD BALANCING ============== 10141.8 LDB: ============== END OF LOAD BALANCING =============== 10141.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10141.8 LDB: ============= START OF LOAD BALANCING ============== 10142 LDB: Largest compute 5841 load 0.022489 is 18.9% of average load 0.119047 LDB: Average compute 0.001345 is 1.1% of average load 0.119047 LDB: TIME 10142.1 LOAD: AVG 0.119047 MAX 0.158136 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.883 MB LDB: TIME 10142.1 LOAD: AVG 0.119047 MAX 0.158136 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.086 MB LDB: TIME 10142.1 LOAD: AVG 0.119047 MAX 0.158136 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.086 MB LDB: ============== END OF LOAD BALANCING =============== 10142.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10142.1 PRESSURE: 3885000 16.417 2.50714 113.782 2.50728 -222.532 92.103 113.781 92.1022 188.332 GPRESSURE: 3885000 59.1563 55.172 70.0648 -25.1507 -156.496 132.198 158.062 56.3047 170.577 PRESSAVG: 3885000 18.6332 6.75815 10.2659 6.75817 13.9218 23.4801 10.2658 23.4801 -10.9325 GPRESSAVG: 3885000 18.8122 6.53474 10.1764 6.82891 13.9037 23.0981 10.3958 23.4628 -11.0134 TIMING: 3885000 CPU: 10140.3, 0.00257497/step Wall: 10140.3, 0.00257497/step, 4.37387 hours remaining, 210.808594 MB of memory in use. ENERGY: 3885000 601.7885 1780.4331 1731.2205 96.2319 -212310.7469 18208.1273 0.0000 0.0000 34487.9690 -155404.9766 299.0976 -189892.9456 -155312.2949 299.4686 -5.9275 24.4122 560978.5066 7.2075 7.2342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3885000 WRITING VELOCITIES TO RESTART FILE AT STEP 3885000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3885000 WRITING COORDINATES TO RESTART FILE AT STEP 3885000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3886000 -73.8375 -16.2694 -101.105 -16.2699 211 7.77041 -101.106 7.77048 180.913 GPRESSURE: 3886000 -32.1967 -94.074 -66.9816 95.6173 238.779 -52.4267 -142.635 39.3305 201.307 PRESSAVG: 3886000 20.432 7.77318 13.7217 7.77318 -17.1231 20.296 13.7217 20.296 -2.65379 GPRESSAVG: 3886000 20.2339 8.38916 13.7971 7.07253 -17.3434 20.9971 13.639 19.8513 -2.43429 TIMING: 3886000 CPU: 10142.9, 0.0025772/step Wall: 10142.9, 0.0025772/step, 4.37694 hours remaining, 210.933594 MB of memory in use. ENERGY: 3886000 606.2995 1788.2099 1712.9608 98.1503 -212901.5946 18719.7328 0.0000 0.0000 34418.8648 -155557.3766 298.4982 -189976.2414 -155470.3923 298.5057 106.0252 135.9631 562450.0093 0.2184 0.1520 PRESSURE: 3887000 -212.259 -83.8269 -7.21754 -83.8268 81.2533 103.726 -7.21723 103.726 -214.242 GPRESSURE: 3887000 -205.567 -51.4141 -16.9986 -137.26 70.8135 60.371 -7.41665 102.522 -111.583 PRESSAVG: 3887000 -6.19034 13.3966 -0.473803 13.3966 -4.42413 -1.88069 -0.473772 -1.88067 14.9614 GPRESSAVG: 3887000 -6.21187 12.7857 -0.246186 13.644 -4.28707 -2.68218 -0.647555 -1.67201 15.0274 TIMING: 3887000 CPU: 10145.5, 0.00256444/step Wall: 10145.5, 0.00256444/step, 4.35456 hours remaining, 210.933594 MB of memory in use. ENERGY: 3887000 590.9414 1767.4005 1739.1228 106.8999 -212502.7929 18362.4557 0.0000 0.0000 34287.2063 -155648.7662 297.3564 -189935.9725 -155557.6591 298.3049 -115.0827 -82.1122 562235.9747 1.4490 1.5095 PRESSURE: 3888000 12.5654 155.716 -121.23 155.715 -278.754 72.2558 -121.23 72.2559 -416.917 GPRESSURE: 3888000 60.2323 104.295 -95.1289 173.855 -315.229 47.1823 -97.6569 67.4615 -341.099 PRESSAVG: 3888000 0.69346 -3.69238 9.59617 -3.69235 28.9278 -9.73938 9.59617 -9.73937 2.68585 GPRESSAVG: 3888000 0.71979 -3.48519 9.12479 -3.27732 28.845 -9.42455 9.89348 -9.67976 2.51104 TIMING: 3888000 CPU: 10148, 0.00255286/step Wall: 10148, 0.00255286/step, 4.33419 hours remaining, 210.933594 MB of memory in use. ENERGY: 3888000 596.1743 1737.1643 1707.6118 101.1162 -212350.7478 18005.9049 0.0000 0.0000 34462.0990 -155740.6772 298.8732 -190202.7762 -155654.2964 298.1723 -227.7018 -198.6985 562126.6232 10.7690 10.6919 LDB: ============= START OF LOAD BALANCING ============== 10152.1 LDB: ============== END OF LOAD BALANCING =============== 10152.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10152.1 LDB: ============= START OF LOAD BALANCING ============== 10152.3 LDB: Largest compute 5841 load 0.024397 is 20.5% of average load 0.119167 LDB: Average compute 0.001341 is 1.1% of average load 0.119167 LDB: TIME 10152.3 LOAD: AVG 0.119167 MAX 0.158754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 10152.3 LOAD: AVG 0.119167 MAX 0.158754 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: TIME 10152.3 LOAD: AVG 0.119167 MAX 0.158754 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.332 MB LDB: ============== END OF LOAD BALANCING =============== 10152.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10152.3 PRESSURE: 3889000 -91.8098 -86.8116 41.7867 -86.8116 19.3656 79.9516 41.7871 79.9507 47.5297 GPRESSURE: 3889000 -10.6949 -67.7392 50.0443 -113.418 49.1651 -21.4331 15.516 133.756 35.0106 PRESSAVG: 3889000 21.7496 6.69401 8.63072 6.69403 3.60481 -17.4216 8.63073 -17.4216 -6.50084 GPRESSAVG: 3889000 21.9379 6.86724 8.27682 6.26812 3.69221 -17.2388 8.94072 -17.2809 -6.56915 TIMING: 3889000 CPU: 10150.6, 0.00256712/step Wall: 10150.6, 0.00256712/step, 4.35769 hours remaining, 212.285156 MB of memory in use. ENERGY: 3889000 592.3413 1775.5668 1709.5336 100.1571 -212724.9602 18411.8807 0.0000 0.0000 34424.5910 -155710.8897 298.5479 -190135.4807 -155626.3448 297.7163 -8.3048 24.4936 562616.0090 6.2845 6.3537 PRESSURE: 3890000 -37.2484 136.772 1.00384 136.772 -69.889 -31.3596 1.00356 -31.3617 0.169011 GPRESSURE: 3890000 7.64846 161.007 -62.0749 145.295 20.684 -39.0944 0.339019 -71.2178 -27.048 PRESSAVG: 3890000 21.1039 -1.56169 -11.5001 -1.56167 16.9673 -6.46563 -11.5001 -6.46564 -22.6265 GPRESSAVG: 3890000 21.0328 -1.88635 -11.1974 -1.41679 17.0144 -6.38074 -11.64 -6.75969 -22.63 TIMING: 3890000 CPU: 10153.2, 0.00256458/step Wall: 10153.2, 0.00256458/step, 4.35266 hours remaining, 212.285156 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: 3890000 613.4002 1757.9352 1726.3590 96.7138 -212499.7346 18280.1470 0.0000 0.0000 34614.2779 -155410.9016 300.1930 -190025.1794 -155316.8480 298.7531 -35.6561 0.4282 561271.6342 5.1482 5.1391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3890000 WRITING COORDINATES TO DCD FILE MD.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 -43.4104 -60.5261 27.5755 -60.5263 173.807 60.4059 27.5743 60.4065 -106.284 GPRESSURE: 3891000 -33.2611 -127.356 17.6994 -3.68075 192.44 80.8426 -0.769153 68.745 -42.7904 PRESSAVG: 3891000 1.67886 -16.0934 -2.72206 -16.0934 3.40129 36.9983 -2.7221 36.9984 -0.280899 GPRESSAVG: 3891000 1.7736 -16.2793 -2.89912 -15.9627 3.15787 36.9512 -2.79258 37.4079 -0.0687529 TIMING: 3891000 CPU: 10155.7, 0.00257852/step Wall: 10155.7, 0.00257852/step, 4.3756 hours remaining, 212.285156 MB of memory in use. ENERGY: 3891000 584.4874 1772.9555 1714.6579 101.9752 -212403.8433 18402.1616 0.0000 0.0000 34511.7701 -155315.8356 299.3040 -189827.6057 -155223.9602 299.2450 8.0377 38.7961 562439.1563 1.5998 1.6209 PRESSURE: 3892000 -219.018 -129.156 -45.6157 -129.156 -255.895 -83.3036 -45.6148 -83.3039 -86.7989 GPRESSURE: 3892000 -226.842 -201.98 60.7473 -71.1484 -172.665 -20.1542 -11.0662 -124.458 -72.7613 PRESSAVG: 3892000 16.3994 -6.47439 -29.1922 -6.47435 -11.0392 -0.0647253 -29.1923 -0.064753 4.71223 GPRESSAVG: 3892000 16.2864 -6.57654 -28.7795 -6.69953 -10.8091 -0.0449134 -29.4138 -0.372113 4.64731 TIMING: 3892000 CPU: 10158.3, 0.00255673/step Wall: 10158.3, 0.00255673/step, 4.33793 hours remaining, 212.285156 MB of memory in use. ENERGY: 3892000 609.4733 1809.6955 1721.1785 88.4225 -212165.4467 18121.5130 0.0000 0.0000 34550.7612 -155264.4027 299.6421 -189815.1639 -155168.8943 299.7782 -187.2373 -157.4228 560976.6980 3.3575 3.3749 LDB: ============= START OF LOAD BALANCING ============== 10162.3 LDB: ============== END OF LOAD BALANCING =============== 10162.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10162.3 LDB: ============= START OF LOAD BALANCING ============== 10162.6 LDB: Largest compute 5841 load 0.025012 is 21.0% of average load 0.119034 LDB: Average compute 0.001345 is 1.1% of average load 0.119034 LDB: TIME 10162.6 LOAD: AVG 0.119034 MAX 0.162019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.629 MB LDB: TIME 10162.6 LOAD: AVG 0.119034 MAX 0.162019 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.828 MB LDB: TIME 10162.6 LOAD: AVG 0.119034 MAX 0.162019 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10162.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10162.6 PRESSURE: 3893000 23.4156 -12.3219 -47.0986 -12.3222 108.181 199.852 -47.0977 199.853 198.832 GPRESSURE: 3893000 101.144 24.6497 47.4095 -30.3937 129.567 228.683 -120.105 149.766 210.517 PRESSAVG: 3893000 -42.4542 -16.9582 23.5123 -16.9582 21.7381 16.1158 23.5123 16.1158 3.77381 GPRESSAVG: 3893000 -42.3935 -16.9959 23.5391 -16.8359 21.8676 16.3776 23.8785 16.223 3.58392 TIMING: 3893000 CPU: 10160.9, 0.00257384/step Wall: 10160.9, 0.00257384/step, 4.36624 hours remaining, 211.832031 MB of memory in use. ENERGY: 3893000 641.7787 1790.5438 1721.9799 110.7738 -212509.9730 18582.4717 0.0000 0.0000 34623.5350 -155038.8900 300.2733 -189662.4250 -154948.6167 300.4934 110.1430 147.0762 561653.8349 -5.6474 -5.6473 PRESSURE: 3894000 197.787 68.7053 -74.43 68.7056 -14.3274 -121.21 -74.4305 -121.21 -252.276 GPRESSURE: 3894000 187.659 24.3255 -4.91065 40.2825 50.0002 -215.307 -73.3208 -148.158 -212.025 PRESSAVG: 3894000 54.8216 46.5999 -13.6677 46.6 -32.9611 -3.64922 -13.6677 -3.64921 -9.21774 GPRESSAVG: 3894000 54.704 46.7513 -13.8893 46.6811 -32.9241 -3.71586 -13.8402 -3.57511 -9.03919 TIMING: 3894000 CPU: 10163.4, 0.00255867/step Wall: 10163.4, 0.00255867/step, 4.33979 hours remaining, 211.902344 MB of memory in use. ENERGY: 3894000 613.8964 1797.8136 1717.9757 105.7179 -212090.9099 18110.0091 0.0000 0.0000 34634.2880 -155111.2092 300.3665 -189745.4972 -155024.7229 299.9287 -22.9387 8.5447 560981.6832 4.2143 4.2469 WRITING COORDINATES TO DCD FILE MD.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: 3895000 -159.376 16.176 41.5968 16.1768 -342.133 -150.48 41.597 -150.479 -239.185 GPRESSURE: 3895000 -99.3797 28.5029 69.671 -31.9319 -337.15 -110.42 -40.6028 -146.116 -206.161 PRESSAVG: 3895000 30.5665 -1.38159 -11.2853 -1.38157 -24.4958 7.75179 -11.2853 7.7518 17.5466 GPRESSAVG: 3895000 30.9206 -1.44917 -11.4673 -1.49264 -24.7207 7.96817 -11.4009 7.9393 17.2223 TIMING: 3895000 CPU: 10166.1, 0.00264432/step Wall: 10166.1, 0.00264432/step, 4.48433 hours remaining, 211.902344 MB of memory in use. ENERGY: 3895000 613.1495 1828.3615 1728.9063 102.8721 -211729.1363 17680.3381 0.0000 0.0000 34753.3549 -155022.1538 301.3991 -189775.5087 -154928.0685 299.8468 -246.8983 -214.2304 561567.1891 7.8724 7.8074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3895000 PRESSURE: 3896000 10.4074 65.123 -184.394 65.1245 42.2314 -107.513 -184.394 -107.512 -218.693 GPRESSURE: 3896000 72.3341 96.3427 -93.7732 -5.17207 81.9796 19.27 -108.576 -200.517 -211.305 PRESSAVG: 3896000 31.7812 -2.82043 -21.4124 -2.82045 5.07659 5.91412 -21.4124 5.91414 -30.2467 GPRESSAVG: 3896000 31.6474 -2.45598 -21.1595 -3.12328 5.40508 5.72275 -21.2784 5.85518 -30.4967 TIMING: 3896000 CPU: 10168.6, 0.0025689/step Wall: 10168.6, 0.0025689/step, 4.35572 hours remaining, 211.902344 MB of memory in use. ENERGY: 3896000 607.8440 1819.2762 1700.6268 92.2334 -212213.9152 18180.0284 0.0000 0.0000 34439.6662 -155374.2402 298.6786 -189813.9064 -155277.0498 299.8295 -55.3515 -18.9972 560621.4122 2.2037 2.1853 LDB: ============= START OF LOAD BALANCING ============== 10172.7 LDB: ============== END OF LOAD BALANCING =============== 10172.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10172.7 LDB: ============= START OF LOAD BALANCING ============== 10172.9 LDB: Largest compute 5841 load 0.024099 is 20.2% of average load 0.119130 LDB: Average compute 0.001342 is 1.1% of average load 0.119130 LDB: TIME 10172.9 LOAD: AVG 0.11913 MAX 0.159817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.047 MB LDB: TIME 10172.9 LOAD: AVG 0.11913 MAX 0.159817 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.062 MB LDB: TIME 10172.9 LOAD: AVG 0.11913 MAX 0.159817 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.062 MB LDB: ============== END OF LOAD BALANCING =============== 10172.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10172.9 PRESSURE: 3897000 -11.9991 -80.4561 65.8299 -80.4562 13.6457 120.183 65.8306 120.183 -62.1266 GPRESSURE: 3897000 3.75382 -82.8493 3.80624 -97.4163 21.691 98.6485 16.668 35.162 21.5755 PRESSAVG: 3897000 8.64894 4.1715 10.7608 4.17149 8.81148 18.6475 10.7608 18.6476 -27.3915 GPRESSAVG: 3897000 8.62706 4.00884 10.5463 4.2932 8.74922 18.6621 10.8131 18.2322 -27.2164 TIMING: 3897000 CPU: 10171.2, 0.00257849/step Wall: 10171.2, 0.00257849/step, 4.37125 hours remaining, 211.761719 MB of memory in use. ENERGY: 3897000 583.9508 1815.6145 1732.3743 92.0761 -212424.7178 18231.3518 0.0000 0.0000 34678.8055 -155290.5449 300.7526 -189969.3504 -155200.5280 299.2770 -20.1600 15.6734 560889.3840 -3.3104 -3.2800 PRESSURE: 3898000 30.3882 -78.668 90.4224 -78.6676 -122.86 -143.093 90.4228 -143.092 -174.117 GPRESSURE: 3898000 102.432 -98.4671 59.4461 -90.4151 -88.2184 -135.131 86.3186 -207.353 -171.957 PRESSAVG: 3898000 -0.471535 -10.5574 1.65454 -10.5573 4.63256 -3.09345 1.65453 -3.09344 21.4481 GPRESSAVG: 3898000 -0.557421 -11.1017 1.7026 -9.97048 4.57113 -2.6167 1.6851 -2.66016 21.3765 TIMING: 3898000 CPU: 10173.8, 0.00255941/step Wall: 10173.8, 0.00255941/step, 4.3382 hours remaining, 211.964844 MB of memory in use. ENERGY: 3898000 622.7429 1781.4083 1748.4117 100.6313 -212103.8580 18115.4103 0.0000 0.0000 34438.4574 -155296.7961 298.6682 -189735.2536 -155200.5896 298.9498 -88.8631 -52.5811 562121.8608 8.5364 8.4634 PRESSURE: 3899000 21.9898 18.118 218.589 18.1182 130.445 -5.9501 218.589 -5.9494 75.1368 GPRESSURE: 3899000 20.7547 -22.1026 206.497 78.3855 209.069 2.39151 166.845 -22.9988 108.187 PRESSAVG: 3899000 -12.952 -18.2167 7.89754 -18.2167 -8.46985 -5.03178 7.89756 -5.03176 26.8434 GPRESSAVG: 3899000 -13.1884 -17.5646 7.81153 -18.7452 -8.63236 -5.61034 7.56485 -4.77828 27.0388 TIMING: 3899000 CPU: 10176.3, 0.0025643/step Wall: 10176.3, 0.0025643/step, 4.34578 hours remaining, 211.964844 MB of memory in use. ENERGY: 3899000 610.6378 1783.0765 1754.8476 107.6907 -212427.9822 18402.2852 0.0000 0.0000 34388.6944 -155380.7500 298.2366 -189769.4444 -155280.4049 298.9940 75.8572 112.6702 560671.9351 1.8072 1.7393 PRESSURE: 3900000 42.7598 -4.00723 -85.805 -4.00768 -2.97391 83.8508 -85.8056 83.8507 -30.3021 GPRESSURE: 3900000 61.5715 23.0503 -39.5928 43.6048 6.11594 110.588 -75.603 127.814 35.998 PRESSAVG: 3900000 -14.1598 -6.18005 2.04998 -6.18004 22.221 11.9687 2.04998 11.9687 3.59764 GPRESSAVG: 3900000 -13.9768 -6.53788 1.90859 -5.94211 22.229 12.1733 1.93031 11.4371 3.4362 TIMING: 3900000 CPU: 10178.9, 0.00256345/step Wall: 10178.9, 0.00256345/step, 4.34363 hours remaining, 211.964844 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: 3900000 592.3111 1755.8617 1760.1732 102.2988 -212201.8385 18166.9889 0.0000 0.0000 34521.9525 -155302.2523 299.3923 -189824.2048 -155203.0499 299.7338 3.1613 34.5618 562497.3435 3.8863 3.8961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3900000 WRITING COORDINATES TO DCD FILE MD.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 ============== 10183 LDB: ============== END OF LOAD BALANCING =============== 10183 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10183 LDB: ============= START OF LOAD BALANCING ============== 10183.2 LDB: Largest compute 5841 load 0.024068 is 20.2% of average load 0.119185 LDB: Average compute 0.001347 is 1.1% of average load 0.119185 LDB: TIME 10183.2 LOAD: AVG 0.119185 MAX 0.163248 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 10183.2 LOAD: AVG 0.119185 MAX 0.163248 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 10183.2 LOAD: AVG 0.119185 MAX 0.163248 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10183.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10183.2 PRESSURE: 3901000 -267.508 42.4923 -92.2145 42.4934 25.3006 -112.511 -92.2148 -112.511 58.5441 GPRESSURE: 3901000 -237.525 84.6308 -79.9873 -27.9503 82.9867 -190.17 -67.2751 -17.2522 64.675 PRESSAVG: 3901000 27.9336 13.6121 9.09303 13.6121 -7.46907 5.0296 9.09301 5.02962 -7.05424 GPRESSAVG: 3901000 27.8726 14.0374 9.16782 13.2818 -7.11782 4.3076 9.39465 5.21883 -7.16736 TIMING: 3901000 CPU: 10181.5, 0.00259424/step Wall: 10181.5, 0.00259424/step, 4.39508 hours remaining, 212.027344 MB of memory in use. ENERGY: 3901000 606.4003 1788.3694 1744.3843 108.9269 -212439.4201 18383.4144 0.0000 0.0000 34587.7232 -155220.2017 299.9627 -189807.9249 -155128.6402 299.5224 -61.2210 -29.9544 563321.0417 4.4701 4.5291 PRESSURE: 3902000 -82.0697 49.9337 33.8364 49.9346 -68.2461 -125.304 33.8371 -125.304 -15.3613 GPRESSURE: 3902000 -104.676 29.7607 21.4285 46.1851 -4.56955 -126.301 59.2185 -151.965 31.6958 PRESSAVG: 3902000 -20.5697 -29.9979 -11.5053 -29.9979 35.1059 8.05476 -11.5053 8.05473 -0.823116 GPRESSAVG: 3902000 -20.2675 -30.155 -11.1817 -30.3047 34.7446 8.81107 -11.9066 8.02509 -0.727022 TIMING: 3902000 CPU: 10184.1, 0.00255532/step Wall: 10184.1, 0.00255532/step, 4.32843 hours remaining, 212.226562 MB of memory in use. ENERGY: 3902000 625.2059 1795.9007 1739.4625 99.9976 -212108.5263 18161.2175 0.0000 0.0000 34502.6449 -155184.0971 299.2248 -189686.7421 -155084.2209 299.8062 -55.2257 -25.8499 563088.1712 4.5710 4.5833 PRESSURE: 3903000 -95.1753 65.0182 -65.6039 65.0177 -102.961 -89.4157 -65.6054 -89.4158 -7.17548 GPRESSURE: 3903000 -116.566 75.529 -14.2793 22.2755 -1.26903 -148.894 -47.8247 -71.4651 9.46799 PRESSAVG: 3903000 36.9171 7.09137 29.1588 7.09136 9.80272 -1.58551 29.1588 -1.5855 -47.7477 GPRESSAVG: 3903000 36.6416 7.55832 29.151 7.02488 9.96268 -1.67782 29.2262 -1.54504 -47.6477 TIMING: 3903000 CPU: 10186.6, 0.0025656/step Wall: 10186.6, 0.0025656/step, 4.34513 hours remaining, 212.226562 MB of memory in use. ENERGY: 3903000 598.6984 1811.6589 1759.4022 98.4018 -212179.2005 18163.6043 0.0000 0.0000 34623.6380 -155123.7968 300.2741 -189747.4348 -155025.8188 299.7947 -68.4373 -36.1222 563058.7114 -0.3426 -0.3478 PRESSURE: 3904000 -20.4713 28.8936 -133.987 28.8936 201.016 29.0346 -133.988 29.0329 5.42214 GPRESSURE: 3904000 72.4275 16.5485 -115.011 134.648 118.667 144.283 -125.488 3.94657 108.545 PRESSAVG: 3904000 -11.8536 -3.84422 7.59151 -3.84421 -13.6509 13.9832 7.59154 13.9833 12.9114 GPRESSAVG: 3904000 -11.6816 -4.18606 7.6206 -3.54985 -13.8593 14.209 7.27547 14.0211 13.0874 TIMING: 3904000 CPU: 10189.2, 0.00256673/step Wall: 10189.2, 0.00256673/step, 4.34632 hours remaining, 212.226562 MB of memory in use. ENERGY: 3904000 592.9501 1779.1269 1734.1891 111.8871 -212396.2813 18332.7548 0.0000 0.0000 34705.3693 -155140.0040 300.9830 -189845.3732 -155046.0237 299.4879 61.9888 99.8796 560798.4367 -4.1977 -4.1512 LDB: ============= START OF LOAD BALANCING ============== 10193.2 LDB: ============== END OF LOAD BALANCING =============== 10193.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10193.2 LDB: ============= START OF LOAD BALANCING ============== 10193.5 LDB: Largest compute 5841 load 0.024244 is 20.3% of average load 0.119231 LDB: Average compute 0.001350 is 1.1% of average load 0.119231 LDB: TIME 10193.5 LOAD: AVG 0.119231 MAX 0.161784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.871 MB LDB: TIME 10193.5 LOAD: AVG 0.119231 MAX 0.161784 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.871 MB LDB: TIME 10193.5 LOAD: AVG 0.119231 MAX 0.161784 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.871 MB LDB: ============== END OF LOAD BALANCING =============== 10193.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10193.5 PRESSURE: 3905000 76.4547 38.7928 -64.6795 38.7935 34.6975 127.057 -64.6806 127.057 -104.58 GPRESSURE: 3905000 53.8721 70.0017 -138.083 12.1305 114.724 137.885 -2.55464 152.885 -69.988 PRESSAVG: 3905000 -14.3635 -11.0884 -19.4883 -11.0884 32.9422 41.6671 -19.4883 41.667 -20.534 GPRESSAVG: 3905000 -14.3077 -11.0535 -19.7293 -11.1564 33.0418 41.7585 -19.3156 41.6608 -21.0102 TIMING: 3905000 CPU: 10191.8, 0.00258026/step Wall: 10191.8, 0.00258026/step, 4.36853 hours remaining, 211.515625 MB of memory in use. ENERGY: 3905000 581.1014 1781.9036 1761.3981 106.8820 -212049.9919 18340.2759 0.0000 0.0000 34420.0813 -155058.3496 298.5088 -189478.4309 -154968.1933 299.8004 2.1908 32.8695 563182.6128 -0.6517 -0.7587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3905000 WRITING COORDINATES TO DCD FILE MD.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 36.878 27.3493 -0.947667 27.3491 43.7989 -69.4713 -0.947612 -69.4716 59.7884 GPRESSURE: 3906000 57.3999 2.73705 -178.674 93.0259 45.0116 -117.465 81.695 3.31419 127.805 PRESSAVG: 3906000 -7.44921 8.81695 -15.3652 8.81697 12.7692 13.4652 -15.3652 13.4653 6.49846 GPRESSAVG: 3906000 -7.68668 8.4696 -15.512 8.83872 12.8751 13.5339 -15.2515 13.1982 6.64295 TIMING: 3906000 CPU: 10194.3, 0.00257767/step Wall: 10194.3, 0.00257767/step, 4.36342 hours remaining, 211.515625 MB of memory in use. ENERGY: 3906000 581.1756 1744.0086 1755.5602 98.4432 -212317.7529 18191.8142 0.0000 0.0000 34834.6117 -155112.1393 302.1038 -189946.7510 -155014.1280 299.8215 46.8218 76.7389 559418.0785 3.9395 3.9438 PRESSURE: 3907000 -105.208 62.4513 111.565 62.4514 -339.019 69.316 111.564 69.3167 -242.588 GPRESSURE: 3907000 -81.3782 53.5579 111.563 133.922 -284.567 10.0545 170.777 97.241 -215.375 PRESSAVG: 3907000 64.0041 -21.0116 32.4833 -21.0116 1.1532 -6.76855 32.4833 -6.76852 -37.4886 GPRESSAVG: 3907000 64.3656 -21.0145 32.2971 -21.2515 1.01477 -7.12112 32.846 -6.85029 -37.4446 TIMING: 3907000 CPU: 10196.9, 0.00256304/step Wall: 10196.9, 0.00256304/step, 4.33795 hours remaining, 211.515625 MB of memory in use. ENERGY: 3907000 582.8712 1833.4940 1734.1592 104.3201 -211969.9877 17874.4809 0.0000 0.0000 34696.9304 -155143.7319 300.9098 -189840.6623 -155049.4232 299.7577 -228.9386 -193.7732 563416.5035 9.2229 9.3119 PRESSURE: 3908000 33.6318 -97.9007 2.5983 -97.9012 -40.5607 70.4094 2.59868 70.4097 -151.561 GPRESSURE: 3908000 81.0354 -4.42763 94.4822 -130.706 -32.5705 10.0428 21.7514 66.7665 -110.851 PRESSAVG: 3908000 10.903 26.0426 0.872031 26.0426 -27.1762 -21.9524 0.872023 -21.9524 6.29923 GPRESSAVG: 3908000 10.7704 26.0291 0.983461 26.6113 -27.2885 -21.8111 1.06128 -21.96 6.44432 TIMING: 3908000 CPU: 10199.5, 0.00256328/step Wall: 10199.5, 0.00256328/step, 4.33765 hours remaining, 211.515625 MB of memory in use. ENERGY: 3908000 599.2885 1819.4789 1750.9372 117.2617 -212118.1408 18161.9227 0.0000 0.0000 34524.5408 -155144.7110 299.4147 -189669.2518 -155058.8674 299.6793 -52.8301 -20.7955 561927.9949 -3.3247 -3.3579 LDB: ============= START OF LOAD BALANCING ============== 10203.5 LDB: ============== END OF LOAD BALANCING =============== 10203.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10203.5 LDB: ============= START OF LOAD BALANCING ============== 10203.8 LDB: Largest compute 5841 load 0.023278 is 19.5% of average load 0.119149 LDB: Average compute 0.001350 is 1.1% of average load 0.119149 LDB: TIME 10203.8 LOAD: AVG 0.119149 MAX 0.163471 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.055 MB LDB: TIME 10203.8 LOAD: AVG 0.119149 MAX 0.163471 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: TIME 10203.8 LOAD: AVG 0.119149 MAX 0.163471 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10203.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10203.8 PRESSURE: 3909000 -163.035 -12.2265 37.4865 -12.2261 -66.6406 91.7226 37.487 91.7219 -200.861 GPRESSURE: 3909000 -95.5666 -13.0146 114.16 -21.5499 -126.679 117.699 -5.9731 51.364 -106.896 PRESSAVG: 3909000 4.87054 8.63707 22.9838 8.63709 24.2106 -16.2452 22.9839 -16.2453 -22.2032 GPRESSAVG: 3909000 5.14092 8.90839 23.1815 8.14122 24.0661 -16.5468 23.2412 -16.0004 -22.1495 TIMING: 3909000 CPU: 10202, 0.00257547/step Wall: 10202, 0.00257547/step, 4.35755 hours remaining, 211.113281 MB of memory in use. ENERGY: 3909000 639.4551 1839.2838 1702.9113 96.1583 -212097.2787 17946.8598 0.0000 0.0000 34636.2823 -155236.3281 300.3838 -189872.6104 -155142.8374 299.7751 -143.5123 -109.7139 560037.2685 2.2926 2.3525 WRITING COORDINATES TO DCD FILE MD.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: 3910000 206.534 172.822 -83.3022 172.823 0.594897 -22.2253 -83.3024 -22.226 -45.6321 GPRESSURE: 3910000 202.875 130.426 -83.786 219.162 -9.39118 -47.5478 -159.676 -47.2164 63.5179 PRESSAVG: 3910000 10.0391 30.1414 -19.0488 30.1414 -50.3342 0.11123 -19.0487 0.111247 51.1631 GPRESSAVG: 3910000 9.81216 30.1199 -18.2502 30.2329 -50.1378 0.533623 -19.3355 -0.127775 51.2238 TIMING: 3910000 CPU: 10204.7, 0.00264235/step Wall: 10204.7, 0.00264235/step, 4.46997 hours remaining, 211.316406 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: 3910000 611.5522 1794.8308 1744.4550 100.6204 -212743.4378 18582.9777 0.0000 0.0000 34672.3702 -155236.6315 300.6968 -189909.0017 -155140.6816 299.5895 53.8321 85.6672 561195.1922 3.6227 3.6327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3910000 PRESSURE: 3911000 -150.718 -172.406 -33.1356 -172.407 -137.402 -0.837628 -33.135 -0.836688 -86.0803 GPRESSURE: 3911000 -144.495 -141.483 -92.152 -137.956 -76.3238 -12.5925 31.9427 -4.34938 -45.9482 PRESSAVG: 3911000 18.887 1.87647 24.3893 1.8765 -24.6722 -6.44341 24.3893 -6.44337 2.70573 GPRESSAVG: 3911000 18.9678 1.9856 23.8191 1.9853 -24.537 -6.55327 24.1814 -6.86509 2.50746 TIMING: 3911000 CPU: 10207.2, 0.00254912/step Wall: 10207.2, 0.00254912/step, 4.31156 hours remaining, 211.316406 MB of memory in use. ENERGY: 3911000 582.6757 1814.3133 1725.2588 98.0209 -212287.9269 18168.7288 0.0000 0.0000 34271.8263 -155627.1030 297.2231 -189898.9293 -155533.7613 298.8135 -124.7333 -88.9222 562653.0851 -1.0265 -1.0206 PRESSURE: 3912000 -23.0191 -133.185 -30.1003 -133.185 -287.591 87.1872 -30.0991 87.1868 111.946 GPRESSURE: 3912000 9.61676 -148.508 -101.232 -137.027 -265.364 104.89 54.8655 81.7197 142.846 PRESSAVG: 3912000 38.2014 19.412 -6.94407 19.412 -41.0799 -15.8363 -6.94407 -15.8363 0.788595 GPRESSAVG: 3912000 38.1399 19.1581 -7.10936 19.7467 -41.2898 -16.112 -6.60274 -15.5328 0.92691 TIMING: 3912000 CPU: 10209.8, 0.00255541/step Wall: 10209.8, 0.00255541/step, 4.32149 hours remaining, 211.316406 MB of memory in use. ENERGY: 3912000 598.5067 1735.0054 1714.7707 87.5809 -212240.8723 18057.2971 0.0000 0.0000 34321.0492 -155726.6621 297.6499 -190047.7114 -155635.6621 298.6059 -66.2214 -37.6335 561796.0224 -0.6966 -0.7410 LDB: ============= START OF LOAD BALANCING ============== 10213.8 LDB: ============== END OF LOAD BALANCING =============== 10213.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10213.8 LDB: ============= START OF LOAD BALANCING ============== 10214.1 LDB: Largest compute 5841 load 0.023370 is 19.6% of average load 0.119214 LDB: Average compute 0.001351 is 1.1% of average load 0.119214 LDB: TIME 10214.1 LOAD: AVG 0.119214 MAX 0.160957 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.773 MB LDB: TIME 10214.1 LOAD: AVG 0.119214 MAX 0.160957 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.977 MB LDB: TIME 10214.1 LOAD: AVG 0.119214 MAX 0.160957 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10214.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10214.1 PRESSURE: 3913000 -25.0545 -122.362 85.8588 -122.362 -118.648 -43.394 85.8584 -43.3965 129.575 GPRESSURE: 3913000 18.6903 -154.189 96.0882 -86.139 -58.8869 30.9208 96.0081 -84.0682 116.001 PRESSAVG: 3913000 -34.1412 -6.10917 -4.04704 -6.10916 22.8016 -16.9542 -4.04705 -16.9542 8.00907 GPRESSAVG: 3913000 -34.4333 -5.9669 -3.53021 -6.34469 23.0828 -17.0654 -4.42648 -16.8766 7.94158 TIMING: 3913000 CPU: 10212.4, 0.00257526/step Wall: 10212.4, 0.00257526/step, 4.35434 hours remaining, 212.027344 MB of memory in use. ENERGY: 3913000 595.2839 1815.2680 1702.4928 92.2615 -212554.3311 18291.2080 0.0000 0.0000 34513.3438 -155544.4732 299.3176 -190057.8169 -155451.8449 298.1603 -4.7094 25.2680 562265.9921 -1.1102 -1.1363 PRESSURE: 3914000 228.92 56.6769 -40.1427 56.6767 190.77 48.4655 -40.1422 48.4668 287.427 GPRESSURE: 3914000 259.777 105.569 -29.753 47.2204 181.863 32.4253 -87.6342 64.722 367.561 PRESSAVG: 3914000 -21.0584 -1.84563 -13.9538 -1.84562 41.2336 -28.6177 -13.9538 -28.6178 -8.39476 GPRESSAVG: 3914000 -20.9891 -1.96038 -14.1251 -1.87089 40.966 -28.2783 -14.0611 -28.9616 -8.57941 TIMING: 3914000 CPU: 10214.9, 0.00255828/step Wall: 10214.9, 0.00255828/step, 4.32492 hours remaining, 212.027344 MB of memory in use. ENERGY: 3914000 600.5075 1812.2053 1715.2471 93.3736 -212870.1629 18771.5819 0.0000 0.0000 34195.4493 -155681.7982 296.5607 -189877.2475 -155587.5934 298.5419 235.7055 269.7338 561203.6110 3.9268 3.7991 WRITING COORDINATES TO DCD FILE MD.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: 3915000 -15.5902 103.585 -164.539 103.586 -16.7696 -23.1387 -164.539 -23.1393 -394.487 GPRESSURE: 3915000 -8.07514 217.569 -155.763 41.2951 62.4951 -74.7787 -204.008 6.58522 -362.056 PRESSAVG: 3915000 28.6225 7.92119 18.1456 7.92121 -26.7806 -36.1741 18.1455 -36.1741 7.11136 GPRESSAVG: 3915000 28.7621 7.65265 17.6747 8.49444 -26.797 -36.1905 18.3323 -36.385 7.12139 TIMING: 3915000 CPU: 10217.5, 0.00257529/step Wall: 10217.5, 0.00257529/step, 4.35295 hours remaining, 212.027344 MB of memory in use. ENERGY: 3915000 626.5879 1854.3943 1705.7187 118.4355 -212341.4073 18079.0428 0.0000 0.0000 34303.4326 -155653.7956 297.4972 -189957.2281 -155555.7764 298.3065 -142.2822 -102.5452 562228.9748 2.9844 3.0288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3915000 PRESSURE: 3916000 280.635 -178.502 258.967 -178.501 -52.0845 47.5829 258.968 47.5841 194.774 GPRESSURE: 3916000 301.972 -208.205 165.59 -137.785 3.3073 100.88 242.694 -2.7702 208.855 PRESSAVG: 3916000 29.0216 -3.72755 26.5431 -3.72753 -24.6856 -15.0069 26.5431 -15.0069 6.88553 GPRESSAVG: 3916000 28.8628 -3.19584 26.8105 -4.25439 -24.5911 -14.9754 26.8015 -15.3799 6.91575 TIMING: 3916000 CPU: 10220.1, 0.00256267/step Wall: 10220.1, 0.00256267/step, 4.33092 hours remaining, 212.027344 MB of memory in use. ENERGY: 3916000 586.3033 1800.0937 1743.2692 94.4209 -213128.5160 18706.5578 0.0000 0.0000 34709.5936 -155488.2776 301.0196 -190197.8712 -155389.5199 298.9641 141.1082 171.3782 560497.4244 3.7405 3.7292 LDB: ============= START OF LOAD BALANCING ============== 10224.1 LDB: ============== END OF LOAD BALANCING =============== 10224.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10224.1 LDB: ============= START OF LOAD BALANCING ============== 10224.4 LDB: Largest compute 5841 load 0.022916 is 19.2% of average load 0.119151 LDB: Average compute 0.001346 is 1.1% of average load 0.119151 LDB: TIME 10224.4 LOAD: AVG 0.119151 MAX 0.159756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 10224.4 LOAD: AVG 0.119151 MAX 0.159756 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: TIME 10224.4 LOAD: AVG 0.119151 MAX 0.159756 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10224.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10224.4 PRESSURE: 3917000 -77.172 3.44489 -9.73633 3.44557 -357.512 -22.3193 -9.73605 -22.3201 122.441 GPRESSURE: 3917000 -35.4553 56.2724 -89.0112 40.2438 -352.745 -17.7908 -6.98091 -6.36 181.94 PRESSAVG: 3917000 4.49561 -12.0854 -0.921538 -12.0854 -3.24111 -16.054 -0.921551 -16.0541 2.51376 GPRESSAVG: 3917000 4.59657 -12.3076 -0.644047 -11.8804 -3.49813 -15.9088 -1.09544 -16.2002 2.83665 TIMING: 3917000 CPU: 10222.6, 0.00257401/step Wall: 10222.6, 0.00257401/step, 4.34937 hours remaining, 211.515625 MB of memory in use. ENERGY: 3917000 601.3119 1775.1760 1725.2904 93.3607 -212539.1240 18277.9397 0.0000 0.0000 34344.4433 -155721.6019 297.8528 -190066.0451 -155626.3880 299.0871 -104.0810 -68.7534 561229.3295 1.2561 1.3117 PRESSURE: 3918000 -89.6842 43.7322 34.6932 43.7329 260.568 184.403 34.6917 184.404 -6.83767 GPRESSURE: 3918000 12.4767 9.13613 90.7586 10.9871 242.838 186.356 41.8138 196.253 1.00577 PRESSAVG: 3918000 0.510529 -29.5207 -3.03119 -29.5207 0.00794297 -33.1042 -3.03122 -33.1043 -3.95505 GPRESSAVG: 3918000 0.374932 -29.4478 -3.45248 -30.0523 0.409615 -33.2374 -2.96337 -32.8679 -4.13307 TIMING: 3918000 CPU: 10225.2, 0.00255471/step Wall: 10225.2, 0.00255471/step, 4.31604 hours remaining, 211.515625 MB of memory in use. ENERGY: 3918000 605.2653 1794.9563 1766.8441 93.8338 -212943.0679 18413.6846 0.0000 0.0000 34527.9116 -155740.5722 299.4440 -190268.4837 -155644.5963 298.0744 54.6819 85.4403 560739.5318 -1.1455 -1.1162 PRESSURE: 3919000 102.889 -161.461 -7.94038 -161.46 -149.289 109.695 -7.9399 109.696 -78.0207 GPRESSURE: 3919000 140.592 -146.462 -16.8779 -97.5619 -90.9226 51.9337 -117.314 79.8576 -59.1507 PRESSAVG: 3919000 31.1393 3.21272 -10.972 3.21267 -13.3935 -20.0848 -10.972 -20.0849 -23.2963 GPRESSAVG: 3919000 31.353 3.13179 -10.7261 3.54496 -13.5152 -20.2259 -10.9189 -19.9758 -23.5107 TIMING: 3919000 CPU: 10227.8, 0.00255676/step Wall: 10227.8, 0.00255676/step, 4.31879 hours remaining, 211.515625 MB of memory in use. ENERGY: 3919000 597.9811 1773.0639 1765.8564 99.6501 -212726.2729 18445.2710 0.0000 0.0000 34461.4738 -155582.9766 298.8678 -190044.4504 -155488.8612 298.7989 -41.4738 -3.1603 562358.9682 -1.8502 -1.8910 PRESSURE: 3920000 -32.7238 228.257 249.215 228.257 -26.5144 57.3614 249.215 57.3624 5.82008 GPRESSURE: 3920000 -8.03746 161.512 233.106 233.823 -40.4139 79.508 217.178 89.0877 93.1922 PRESSAVG: 3920000 28.817 3.06127 47.3021 3.06127 -9.91714 -28.4798 47.3021 -28.4797 -19.0128 GPRESSAVG: 3920000 28.5228 3.22416 47.0712 3.0277 -9.87078 -28.7113 47.6051 -28.0453 -18.686 TIMING: 3920000 CPU: 10230.3, 0.00256004/step Wall: 10230.3, 0.00256004/step, 4.32363 hours remaining, 211.515625 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: 3920000 614.2239 1742.0966 1752.0672 105.2095 -212707.9618 18473.2991 0.0000 0.0000 34330.4699 -155690.5954 297.7316 -190021.0653 -155599.0120 298.1146 -17.8060 14.9136 562147.0204 -0.0376 -0.0113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3920000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3920000 WRITING COORDINATES TO RESTART FILE AT STEP 3920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10234.4 LDB: ============== END OF LOAD BALANCING =============== 10234.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10234.4 LDB: ============= START OF LOAD BALANCING ============== 10234.6 LDB: Largest compute 5841 load 0.022263 is 18.7% of average load 0.119133 LDB: Average compute 0.001348 is 1.1% of average load 0.119133 LDB: TIME 10234.6 LOAD: AVG 0.119133 MAX 0.159508 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 10234.6 LOAD: AVG 0.119133 MAX 0.159508 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 10234.6 LOAD: AVG 0.119133 MAX 0.159508 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10234.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10234.6 PRESSURE: 3921000 204.987 -71.5985 -102.659 -71.5991 -130.495 31.3778 -102.658 31.377 -74.3671 GPRESSURE: 3921000 240.811 34.8022 -140.298 -121.503 -69.9075 50.9765 -50.801 2.9035 -72.8297 PRESSAVG: 3921000 8.71485 -12.4026 5.3147 -12.4026 -1.22822 -5.22979 5.31467 -5.22981 3.44856 GPRESSAVG: 3921000 8.46497 -12.5035 5.53947 -12.1702 -1.12468 -4.75825 4.79644 -5.7319 3.53753 TIMING: 3921000 CPU: 10232.9, 0.00259768/step Wall: 10232.9, 0.00259768/step, 4.38647 hours remaining, 212.289062 MB of memory in use. ENERGY: 3921000 594.2297 1756.2600 1731.9738 103.5726 -212360.1672 18267.8561 0.0000 0.0000 34315.8042 -155590.4708 297.6044 -189906.2750 -155493.5017 298.3365 0.0418 32.6911 562518.4576 3.6451 3.6259 PRESSURE: 3922000 -93.2762 -183.81 90.6944 -183.81 237.948 121.321 90.6933 121.321 87.6252 GPRESSURE: 3922000 -30.4249 -273.521 55.7451 -120.845 265.672 49.921 77.8885 93.0025 96.1207 PRESSAVG: 3922000 20.351 -11.0452 -22.4798 -11.0452 -21.3384 21.9925 -22.4799 21.9925 6.76213 GPRESSAVG: 3922000 20.6004 -11.5719 -22.1063 -10.9404 -21.5108 22.025 -22.3706 22.4585 6.6808 TIMING: 3922000 CPU: 10235.5, 0.00255016/step Wall: 10235.5, 0.00255016/step, 4.30552 hours remaining, 212.289062 MB of memory in use. ENERGY: 3922000 601.0794 1742.7033 1739.5609 95.5753 -212695.0872 18542.7594 0.0000 0.0000 34418.2629 -155555.1460 298.4930 -189973.4089 -155465.1760 298.4620 77.4322 110.4560 562593.1403 1.9249 1.9235 PRESSURE: 3923000 -88.9877 -87.7062 -21.1048 -87.7074 -11.658 -10.4258 -21.1036 -10.4277 -18.7197 GPRESSURE: 3923000 -123.609 -189.065 -10.6064 -17.224 9.27638 16.3927 -38.9644 -7.77396 80.1771 PRESSAVG: 3923000 7.23575 -6.92501 -1.29669 -6.92496 -13.0361 -3.11612 -1.29668 -3.11614 15.6515 GPRESSAVG: 3923000 7.25595 -6.74474 -1.10226 -7.11191 -13.0795 -3.41144 -1.35558 -3.10928 15.7084 TIMING: 3923000 CPU: 10238, 0.00255003/step Wall: 10238, 0.00255003/step, 4.30459 hours remaining, 212.289062 MB of memory in use. ENERGY: 3923000 578.8555 1748.5834 1756.9152 93.5324 -212155.4427 18063.8777 0.0000 0.0000 34347.8234 -155565.8551 297.8821 -189913.6785 -155466.6098 299.0285 -39.7884 -11.3851 561445.4374 3.2837 3.2949 PRESSURE: 3924000 -445.148 105.74 -126.139 105.74 139.557 -175.356 -126.139 -175.357 -136.387 GPRESSURE: 3924000 -419.386 100.395 -152.6 184.17 133.567 -146.018 -132.306 -206.456 -63.3543 PRESSAVG: 3924000 3.39588 23.292 5.22515 23.292 9.163 9.35373 5.22515 9.35368 -10.2156 GPRESSAVG: 3924000 3.4588 23.2766 4.87891 24.0423 9.27754 9.43513 5.52719 9.4061 -10.5151 TIMING: 3924000 CPU: 10240.6, 0.00255052/step Wall: 10240.6, 0.00255052/step, 4.30471 hours remaining, 212.289062 MB of memory in use. ENERGY: 3924000 621.9240 1757.9025 1735.5021 93.5472 -212299.3411 18079.2912 0.0000 0.0000 34565.2197 -155445.9543 299.7675 -190011.1740 -155344.4856 299.1251 -147.3262 -116.3909 561905.9024 0.7811 0.7404 LDB: ============= START OF LOAD BALANCING ============== 10244.6 LDB: ============== END OF LOAD BALANCING =============== 10244.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10244.6 LDB: ============= START OF LOAD BALANCING ============== 10244.8 LDB: Largest compute 5840 load 0.021482 is 18.0% of average load 0.119209 LDB: Average compute 0.001343 is 1.1% of average load 0.119209 LDB: TIME 10244.9 LOAD: AVG 0.119209 MAX 0.15726 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.086 MB LDB: TIME 10244.9 LOAD: AVG 0.119209 MAX 0.15726 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: TIME 10244.9 LOAD: AVG 0.119209 MAX 0.15726 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: ============== END OF LOAD BALANCING =============== 10244.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10244.9 PRESSURE: 3925000 -122.588 64.741 -101.108 64.7406 83.1938 38.6261 -101.109 38.6261 92.212 GPRESSURE: 3925000 -34.6945 8.05507 -91.2195 121.512 111.847 47.9701 -78.3175 -57.1564 76.1394 PRESSAVG: 3925000 -18.8645 20.1714 0.971768 20.1714 -16.6094 4.63595 0.971807 4.63599 39.418 GPRESSAVG: 3925000 -19.5087 20.381 1.25069 19.6695 -16.4022 4.99468 0.769006 4.34659 39.56 TIMING: 3925000 CPU: 10243.1, 0.00257064/step Wall: 10243.1, 0.00257064/step, 4.33795 hours remaining, 211.882812 MB of memory in use. ENERGY: 3925000 596.2079 1752.3832 1760.1110 92.3452 -212645.4652 18377.6249 0.0000 0.0000 34649.4736 -155417.3194 300.4982 -190066.7930 -155317.6415 298.4510 17.6059 51.0972 559949.4306 1.3147 1.2163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3925000 WRITING COORDINATES TO DCD FILE MD.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 -328.436 -4.22178 -3.31919 -4.22224 -130.797 -35.935 -3.31914 -35.9359 -168.482 GPRESSURE: 3926000 -347.421 87.2833 -11.1872 -57.4047 -59.4798 -64.0214 16.3544 -72.1147 -113.369 PRESSAVG: 3926000 -16.1393 -42.623 13.1121 -42.623 -13.7436 29.3256 13.1121 29.3256 37.8746 GPRESSAVG: 3926000 -15.9915 -42.717 12.7861 -42.4441 -14.163 29.2494 13.5031 29.2425 38.066 TIMING: 3926000 CPU: 10245.8, 0.0026608/step Wall: 10245.8, 0.0026608/step, 4.48936 hours remaining, 212.082031 MB of memory in use. ENERGY: 3926000 645.9494 1757.8753 1726.2182 98.5794 -212367.7360 18169.3786 0.0000 0.0000 34346.6570 -155623.0781 297.8720 -189969.7351 -155531.8221 298.4934 -209.2384 -173.4233 562814.2709 2.6639 2.6372 PRESSURE: 3927000 80.1951 -4.79117 181.496 -4.79029 57.0065 -19.4543 181.496 -19.4565 -73.9731 GPRESSURE: 3927000 72.5488 -64.0565 97.1637 -8.65425 53.401 -28.8097 204.797 -47.0791 28.7632 PRESSAVG: 3927000 2.38857 -19.109 4.0709 -19.109 -8.57707 -7.15384 4.07088 -7.1538 19.5487 GPRESSAVG: 3927000 2.58513 -19.2592 4.45573 -18.7288 -8.72085 -7.40764 4.01559 -6.99885 19.3771 TIMING: 3927000 CPU: 10248.3, 0.00254894/step Wall: 10248.3, 0.00254894/step, 4.29992 hours remaining, 212.082031 MB of memory in use. ENERGY: 3927000 617.6748 1754.2877 1759.0848 107.7765 -212537.4747 18342.2267 0.0000 0.0000 34440.0261 -155516.3981 298.6818 -189956.4242 -155413.8773 298.3960 21.0762 51.5710 560371.6941 4.4534 4.4138 PRESSURE: 3928000 -250.066 72.8385 30.6095 72.8376 -36.6987 43.0299 30.6096 43.0304 -394.449 GPRESSURE: 3928000 -214.602 114.913 8.28008 48.211 -32.3644 75.2919 115.515 30.2479 -322.728 PRESSAVG: 3928000 -26.9186 -18.858 20.3448 -18.8579 -10.1047 22.7479 20.3448 22.7479 20.3483 GPRESSAVG: 3928000 -27.1904 -18.8053 20.1485 -18.7406 -9.92484 22.8694 20.13 22.9052 20.4744 TIMING: 3928000 CPU: 10250.9, 0.00255289/step Wall: 10250.9, 0.00255289/step, 4.30587 hours remaining, 212.082031 MB of memory in use. ENERGY: 3928000 626.1912 1737.7621 1723.8783 115.6720 -211652.9315 17926.8336 0.0000 0.0000 34141.9067 -155380.6875 296.0963 -189522.5943 -155275.3913 299.3589 -227.0713 -189.8983 563809.4674 -5.5584 -5.5469 LDB: ============= START OF LOAD BALANCING ============== 10254.9 LDB: ============== END OF LOAD BALANCING =============== 10254.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10254.9 LDB: ============= START OF LOAD BALANCING ============== 10255.2 LDB: Largest compute 5840 load 0.022240 is 18.7% of average load 0.119192 LDB: Average compute 0.001336 is 1.1% of average load 0.119192 LDB: TIME 10255.2 LOAD: AVG 0.119192 MAX 0.161708 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.602 MB LDB: TIME 10255.2 LOAD: AVG 0.119192 MAX 0.161708 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.602 MB LDB: TIME 10255.2 LOAD: AVG 0.119192 MAX 0.161708 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10255.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10255.2 PRESSURE: 3929000 -29.3089 -196.987 -63.0299 -196.987 -180.769 -38.5721 -63.0296 -38.5707 -94.1201 GPRESSURE: 3929000 -49.632 -177.851 -49.1647 -99.5612 -172.875 -55.6386 -114.728 -0.351848 25.4516 PRESSAVG: 3929000 -24.4654 9.47373 8.28787 9.47372 13.1635 -7.48338 8.28788 -7.48337 9.75643 GPRESSAVG: 3929000 -24.3506 9.50379 8.3964 9.7385 12.9545 -7.25052 8.28448 -7.81449 10.0183 TIMING: 3929000 CPU: 10253.5, 0.00255998/step Wall: 10253.5, 0.00255998/step, 4.31713 hours remaining, 211.312500 MB of memory in use. ENERGY: 3929000 593.4732 1797.0925 1746.7876 116.9906 -212101.1437 18027.7202 0.0000 0.0000 34283.5077 -155535.5718 297.3244 -189819.0796 -155446.8897 298.9285 -101.3992 -65.6853 560556.9622 -0.5152 -0.4592 WRITING COORDINATES TO DCD FILE MD.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 -140.579 -163.948 122.979 -163.948 40.2087 10.9942 122.979 10.9942 -371.803 GPRESSURE: 3930000 -120.538 -62.809 228.673 -106.291 61.6587 12.7743 137.795 12.8788 -318.501 PRESSAVG: 3930000 -32.15 22.1456 10.9406 22.1456 5.03466 1.7784 10.9406 1.77834 24.1741 GPRESSAVG: 3930000 -31.979 22.1293 11.6534 21.9399 4.98212 1.66715 10.7673 2.04963 23.9811 TIMING: 3930000 CPU: 10256, 0.0025816/step Wall: 10256, 0.0025816/step, 4.35287 hours remaining, 211.515625 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: 3930000 619.7379 1803.1770 1718.7640 116.6064 -212197.7712 17976.3651 0.0000 0.0000 34549.4027 -155413.7180 299.6303 -189963.1207 -155318.2045 299.1320 -157.3912 -125.7932 560938.5401 -0.9804 -1.0053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3930000 PRESSURE: 3931000 -125.425 -140.817 38.8933 -140.817 -48.1775 56.585 38.8952 56.5856 -59.0014 GPRESSURE: 3931000 -97.0535 -128.222 -56.4232 -195.147 -39.0321 126.495 208.055 38.4439 5.53795 PRESSAVG: 3931000 -42.4512 6.52567 15.8606 6.52565 -16.5318 7.53239 15.8606 7.53243 38.4771 GPRESSAVG: 3931000 -42.6177 6.47181 15.1671 6.63284 -16.642 7.48675 15.9268 7.17265 38.7999 TIMING: 3931000 CPU: 10258.6, 0.00255867/step Wall: 10258.6, 0.00255867/step, 4.31349 hours remaining, 211.515625 MB of memory in use. ENERGY: 3931000 618.7339 1790.7491 1709.5497 105.8141 -211989.5360 18091.0301 0.0000 0.0000 34626.9468 -155046.7124 300.3028 -189673.6592 -154943.5260 299.1750 -77.5345 -43.5159 561214.5993 -6.8353 -6.8199 PRESSURE: 3932000 167.369 44.664 -6.64029 44.6649 22.1484 18.5591 -6.63948 18.5606 14.0552 GPRESSURE: 3932000 209.604 60.9075 -35.9561 -23.9155 45.7991 15.5869 76.7439 4.79997 57.8492 PRESSAVG: 3932000 -40.3403 2.51853 1.02347 2.51854 -0.654405 16.9562 1.02345 16.9561 32.4055 GPRESSAVG: 3932000 -40.4083 2.46803 1.36942 2.71339 -0.500654 17.0421 1.20407 16.9201 32.2311 TIMING: 3932000 CPU: 10261.1, 0.00254943/step Wall: 10261.1, 0.00254943/step, 4.2972 hours remaining, 211.515625 MB of memory in use. ENERGY: 3932000 571.1382 1787.8046 1731.5967 100.5874 -212270.8902 18471.6822 0.0000 0.0000 34747.2859 -154860.7952 301.3465 -189608.0811 -154769.5430 300.0555 67.8574 104.4176 562275.8718 -2.8631 -2.8926 LDB: ============= START OF LOAD BALANCING ============== 10265.2 LDB: ============== END OF LOAD BALANCING =============== 10265.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10265.2 LDB: ============= START OF LOAD BALANCING ============== 10265.4 LDB: Largest compute 5840 load 0.020903 is 17.5% of average load 0.119176 LDB: Average compute 0.001339 is 1.1% of average load 0.119176 LDB: TIME 10265.4 LOAD: AVG 0.119176 MAX 0.15959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.055 MB LDB: TIME 10265.4 LOAD: AVG 0.119176 MAX 0.15959 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: TIME 10265.4 LOAD: AVG 0.119176 MAX 0.15959 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10265.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10265.4 PRESSURE: 3933000 252.643 -7.54994 -8.11711 -7.54938 -74.3513 -42.2715 -8.11657 -42.271 82.5524 GPRESSURE: 3933000 275.553 -64.9847 -101.588 84.7559 -17.536 16 9.1246 -22.2642 97.947 PRESSAVG: 3933000 7.69053 10.5445 18.0968 10.5445 -18.4947 6.96684 18.0968 6.96686 19.165 GPRESSAVG: 3933000 7.84519 10.8606 17.9113 10.0494 -18.5877 6.99398 17.9051 6.86817 19.2739 TIMING: 3933000 CPU: 10263.7, 0.00256316/step Wall: 10263.7, 0.00256316/step, 4.31963 hours remaining, 211.312500 MB of memory in use. ENERGY: 3933000 593.1838 1791.1809 1741.7989 117.1454 -212644.5804 18430.2051 0.0000 0.0000 34827.9710 -155143.0954 302.0462 -189971.0664 -155050.1623 299.3664 86.9481 118.6546 562485.0282 2.7870 2.8438 PRESSURE: 3934000 36.9178 34.7973 10.5433 34.7966 -236.857 -96.4389 10.5429 -96.4383 -0.106525 GPRESSURE: 3934000 57.3354 41.0954 -29.7777 10.5217 -234.694 -89.5126 39.9579 -154.804 81.4767 PRESSAVG: 3934000 14.712 2.70378 15.8516 2.70383 -24.6089 -11.6254 15.8516 -11.6254 6.71165 GPRESSAVG: 3934000 14.4614 2.43556 15.8802 2.73591 -24.2776 -11.7701 16.1452 -11.3403 6.81331 TIMING: 3934000 CPU: 10266.3, 0.0025512/step Wall: 10266.3, 0.0025512/step, 4.29877 hours remaining, 211.312500 MB of memory in use. ENERGY: 3934000 625.4220 1789.4969 1726.9195 99.9935 -212240.3268 18249.5269 0.0000 0.0000 34480.4065 -155268.5617 299.0320 -189748.9681 -155181.8208 299.2890 -66.6817 -31.9606 563116.2136 -1.0617 -1.0010 WRITING COORDINATES TO DCD FILE MD.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 199.434 151.323 38.7749 151.32 129.885 -62.3481 38.7744 -62.3487 377.62 GPRESSURE: 3935000 309.15 102.441 99.1827 131.609 63.141 -133.925 6.68285 -8.29631 438.086 PRESSAVG: 3935000 3.7616 2.70428 21.6511 2.7043 -0.309179 0.954637 21.6511 0.954621 -1.48521 GPRESSAVG: 3935000 3.96421 2.71697 21.7961 2.59651 -0.582842 1.03826 21.2787 1.09423 -1.4337 TIMING: 3935000 CPU: 10268.8, 0.00257533/step Wall: 10268.8, 0.00257533/step, 4.33872 hours remaining, 211.437500 MB of memory in use. ENERGY: 3935000 597.2159 1854.8350 1725.6569 104.9994 -212964.0286 18744.4843 0.0000 0.0000 34393.3295 -155543.5075 298.2768 -189936.8370 -155455.3755 299.6423 235.6466 270.1259 560652.2238 0.6557 0.6492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3935000 PRESSURE: 3936000 59.7619 29.3117 28.5419 29.3122 -184.55 -44.6687 28.5427 -44.6688 150.405 GPRESSURE: 3936000 41.4305 154.238 63.3269 -50.2417 -106.645 -39.7685 -37.1279 -31.1376 189.74 PRESSAVG: 3936000 11.7416 5.09738 21.0651 5.09737 -13.3837 4.22207 21.0651 4.22202 -8.25598 GPRESSAVG: 3936000 11.7512 5.15347 21.0304 5.5486 -13.3352 4.21209 21.2937 4.0106 -8.08629 TIMING: 3936000 CPU: 10271.4, 0.00255425/step Wall: 10271.4, 0.00255425/step, 4.30249 hours remaining, 211.437500 MB of memory in use. ENERGY: 3936000 578.7687 1795.4506 1748.7809 108.7984 -212275.5908 18321.3734 0.0000 0.0000 34280.9937 -155441.4251 297.3026 -189722.4189 -155342.7768 298.7731 8.5389 41.5083 562959.2534 -3.2994 -3.2234 LDB: ============= START OF LOAD BALANCING ============== 10275.4 LDB: ============== END OF LOAD BALANCING =============== 10275.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10275.4 LDB: ============= START OF LOAD BALANCING ============== 10275.7 LDB: Largest compute 5840 load 0.021968 is 18.4% of average load 0.119070 LDB: Average compute 0.001342 is 1.1% of average load 0.119070 LDB: TIME 10275.7 LOAD: AVG 0.11907 MAX 0.16237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 10275.7 LOAD: AVG 0.11907 MAX 0.16237 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.621 MB LDB: TIME 10275.7 LOAD: AVG 0.11907 MAX 0.16237 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10275.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10275.7 PRESSURE: 3937000 107.053 -185.41 -98.0375 -185.409 174.823 -91.4658 -98.0383 -91.4639 134.393 GPRESSURE: 3937000 127.022 -137.32 -44.9901 -227.455 165.341 -48.9982 -62.5391 -85.0098 217.264 PRESSAVG: 3937000 3.19941 30.9323 0.295407 30.9323 -14.794 -16.8955 0.295411 -16.8955 14.7382 GPRESSAVG: 3937000 3.2559 30.6903 0.636258 31.0012 -14.533 -16.8359 -0.0856528 -16.6942 14.502 TIMING: 3937000 CPU: 10274, 0.00256679/step Wall: 10274, 0.00256679/step, 4.3229 hours remaining, 212.335938 MB of memory in use. ENERGY: 3937000 566.8655 1763.2164 1735.8686 105.5343 -212398.9488 18395.4704 0.0000 0.0000 34437.3126 -155394.6810 298.6582 -189831.9937 -155298.7617 298.9970 138.7564 169.8761 561195.3728 1.0479 1.0750 PRESSURE: 3938000 180.787 -132.381 -1.06695 -132.38 84.0516 -161.122 -1.06703 -161.121 128.8 GPRESSURE: 3938000 166.254 -35.3614 1.4621 -213.714 149.796 -172.395 -113.834 -240.351 166.991 PRESSAVG: 3938000 -19.1409 23.614 -30.7009 23.6141 19.3286 0.710141 -30.7009 0.710134 12.0365 GPRESSAVG: 3938000 -19.2592 24.5696 -30.841 23.4381 19.2363 0.534605 -30.5364 0.782803 12.4106 TIMING: 3938000 CPU: 10276.5, 0.00256118/step Wall: 10276.5, 0.00256118/step, 4.31275 hours remaining, 212.535156 MB of memory in use. ENERGY: 3938000 625.9124 1802.1460 1734.5461 101.8639 -212744.6643 18577.7419 0.0000 0.0000 34558.9066 -155343.5474 299.7128 -189902.4540 -155253.8714 299.1355 131.2130 161.0135 561281.2497 4.0748 4.1292 PRESSURE: 3939000 -269.813 -63.5167 121.811 -63.5169 10.3234 -115.137 121.811 -115.137 -246.921 GPRESSURE: 3939000 -280.567 5.25196 41.1627 -29.2009 44.2689 -177.113 168.885 -20.8711 -179.047 PRESSAVG: 3939000 22.3546 3.2288 31.9539 3.22875 21.5997 -70.9374 31.9539 -70.9374 -37.3673 GPRESSAVG: 3939000 22.4166 2.8215 31.6648 3.50972 21.6592 -70.7716 32.4464 -70.8631 -37.6427 TIMING: 3939000 CPU: 10279.1, 0.0025564/step Wall: 10279.1, 0.0025564/step, 4.30398 hours remaining, 212.535156 MB of memory in use. ENERGY: 3939000 585.0534 1773.6244 1758.9616 97.9003 -211994.1343 17866.9257 0.0000 0.0000 34649.4560 -155262.2130 300.4981 -189911.6690 -155161.9306 299.4658 -168.8037 -138.4485 562333.8379 2.1957 2.1444 PRESSURE: 3940000 71.8967 -14.5212 82.4036 -14.5219 -64.9692 -81.9642 82.4037 -81.9658 -76.906 GPRESSURE: 3940000 65.311 -21.7814 30.097 -32.3953 -3.37331 -62.869 13.809 -31.8095 -32.5203 PRESSAVG: 3940000 -9.42697 -25.1598 -17.4989 -25.1597 4.76105 -16.884 -17.4989 -16.8841 13.8843 GPRESSAVG: 3940000 -9.48152 -25.2814 -17.5917 -24.9335 4.76512 -16.9785 -17.7176 -16.5167 13.9876 TIMING: 3940000 CPU: 10281.6, 0.00255232/step Wall: 10281.6, 0.00255232/step, 4.2964 hours remaining, 212.535156 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: 3940000 594.0715 1772.4755 1741.1927 91.2264 -212590.5632 18403.6291 0.0000 0.0000 34532.7032 -155455.2648 299.4855 -189987.9680 -155360.9564 299.3013 -23.3262 9.8058 562115.4642 3.0728 3.0904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3940000 WRITING COORDINATES TO DCD FILE MD.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 ============== 10285.7 LDB: ============== END OF LOAD BALANCING =============== 10285.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10285.7 LDB: ============= START OF LOAD BALANCING ============== 10286 LDB: Largest compute 5841 load 0.022585 is 19.0% of average load 0.119077 LDB: Average compute 0.001336 is 1.1% of average load 0.119077 LDB: TIME 10286 LOAD: AVG 0.119077 MAX 0.158891 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.113 MB LDB: TIME 10286 LOAD: AVG 0.119077 MAX 0.158891 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.188 MB LDB: TIME 10286 LOAD: AVG 0.119077 MAX 0.158891 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.188 MB LDB: ============== END OF LOAD BALANCING =============== 10286 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10286 PRESSURE: 3941000 123.33 90.8536 -99.9738 90.8527 83.3181 173.075 -99.9747 173.076 223.882 GPRESSURE: 3941000 171.241 36.5713 -178.606 44.9578 70.0774 80.8205 -77.0529 241.917 283.52 PRESSAVG: 3941000 -12.2604 8.42489 1.93211 8.4249 22.1055 -27.0254 1.93208 -27.0253 0.913838 GPRESSAVG: 3941000 -12.2769 8.34728 2.03209 8.35448 21.9039 -26.639 1.75005 -27.425 1.04187 TIMING: 3941000 CPU: 10284.3, 0.00264153/step Wall: 10284.3, 0.00264153/step, 4.44584 hours remaining, 213.109375 MB of memory in use. ENERGY: 3941000 583.8449 1784.1389 1702.9977 97.0744 -212706.7822 18487.4809 0.0000 0.0000 34344.2124 -155707.0330 297.8508 -190051.2453 -155615.2238 298.8697 143.5102 174.9460 562661.4544 3.5863 3.5563 PRESSURE: 3942000 7.80314 -39.7139 -88.7208 -39.712 -318.468 58.9384 -88.7214 58.9394 -136.542 GPRESSURE: 3942000 53.6031 10.4003 -90.1569 -55.6679 -276.243 5.39378 -24.4988 -13.9648 -132.574 PRESSAVG: 3942000 -0.221288 -13.5533 14.5402 -13.5533 8.82388 0.859794 14.5402 0.859764 -3.65778 GPRESSAVG: 3942000 -0.10697 -13.5317 14.8726 -13.2335 8.72718 0.826622 13.8919 0.790934 -3.58702 TIMING: 3942000 CPU: 10286.8, 0.00255992/step Wall: 10286.8, 0.00255992/step, 4.30777 hours remaining, 213.312500 MB of memory in use. ENERGY: 3942000 602.3470 1776.6835 1733.2234 107.2636 -212585.1189 18138.6486 0.0000 0.0000 34627.8143 -155599.1385 300.3104 -190226.9528 -155509.4482 298.5977 -149.0689 -118.4046 561423.3071 1.6483 1.6777 PRESSURE: 3943000 -132.179 -6.36962 -39.1312 -6.36967 182.189 -26.7343 -39.1311 -26.7344 -250.339 GPRESSURE: 3943000 -143.611 -57.5891 -35.0252 66.0028 207.689 -98.1491 -97.7213 39.0541 -160.985 PRESSAVG: 3943000 30.0434 -6.63877 -12.0289 -6.63875 37.4016 8.68279 -12.029 8.68279 -52.4907 GPRESSAVG: 3943000 29.9156 -6.44551 -12.7566 -6.84739 37.8699 8.91623 -11.899 8.92089 -52.7233 TIMING: 3943000 CPU: 10289.4, 0.00256081/step Wall: 10289.4, 0.00256081/step, 4.30857 hours remaining, 213.312500 MB of memory in use. ENERGY: 3943000 612.8585 1772.7701 1748.0589 103.1817 -212168.4481 18007.3131 0.0000 0.0000 34411.0256 -155513.2403 298.4303 -189924.2659 -155418.1586 298.1183 -66.7762 -32.3023 560017.2511 4.9848 5.0207 PRESSURE: 3944000 193.489 -212.24 125.393 -212.238 2.59417 -26.0724 125.393 -26.0727 15.7142 GPRESSURE: 3944000 239.021 -314.594 223.105 -138.083 97.1967 -56.8658 74.1754 13.4187 -24.8417 PRESSAVG: 3944000 28.264 -5.69455 14.1568 -5.69455 0.472921 16.3575 14.1568 16.3575 -10.3927 GPRESSAVG: 3944000 28.2418 -5.89788 14.889 -5.26295 0.366559 16.3101 14.0319 16.5155 -10.5678 TIMING: 3944000 CPU: 10291.9, 0.0025622/step Wall: 10291.9, 0.0025622/step, 4.31019 hours remaining, 213.312500 MB of memory in use. ENERGY: 3944000 606.0558 1832.5921 1751.4520 100.2814 -212586.4622 18440.4670 0.0000 0.0000 34480.7396 -155374.8743 299.0349 -189855.6139 -155289.2616 298.9425 70.5990 103.7920 561730.6393 6.1147 6.0135 LDB: ============= START OF LOAD BALANCING ============== 10296 LDB: ============== END OF LOAD BALANCING =============== 10296 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10296 LDB: ============= START OF LOAD BALANCING ============== 10296.2 LDB: Largest compute 5841 load 0.024400 is 20.5% of average load 0.119179 LDB: Average compute 0.001342 is 1.1% of average load 0.119179 LDB: TIME 10296.2 LOAD: AVG 0.119179 MAX 0.158924 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 10296.2 LOAD: AVG 0.119179 MAX 0.158924 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: TIME 10296.2 LOAD: AVG 0.119179 MAX 0.158924 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: ============== END OF LOAD BALANCING =============== 10296.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10296.3 WRITING COORDINATES TO DCD FILE MD.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: 3945000 -1.7015 -67.7458 19.2257 -67.7454 -208.009 -26.0763 19.226 -26.0765 -221.401 GPRESSURE: 3945000 51.7423 -14.6273 -12.9953 -57.7475 -204.607 -34.8752 51.3264 2.28811 -185.732 PRESSAVG: 3945000 14.8095 -9.17684 8.81998 -9.17682 2.16416 9.04996 8.81999 9.04999 -18.0643 GPRESSAVG: 3945000 15.0183 -8.57642 8.4681 -9.40135 2.15517 8.95295 9.04965 9.13234 -17.9207 TIMING: 3945000 CPU: 10294.6, 0.00260643/step Wall: 10294.6, 0.00260643/step, 4.38386 hours remaining, 213.058594 MB of memory in use. ENERGY: 3945000 598.4779 1825.9018 1745.3317 108.0626 -212196.3799 18045.6765 0.0000 0.0000 34628.2055 -155244.7239 300.3138 -189872.9294 -155156.8374 299.0566 -143.7036 -112.8656 561825.2950 -0.3635 -0.2490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3945000 PRESSURE: 3946000 -162.202 6.04817 -45.5113 6.0487 -57.2543 57.4167 -45.512 57.417 -143.955 GPRESSURE: 3946000 -180.054 28.8027 -115.794 -5.16873 34.3335 28.4544 -93.2065 133.738 -112.419 PRESSAVG: 3946000 -3.34552 -5.85951 -0.84795 -5.85953 13.9564 2.12647 -0.847979 2.12642 -13.5243 GPRESSAVG: 3946000 -3.32304 -6.2166 -1.11918 -5.80816 14.0155 2.08627 -0.7361 2.15725 -13.3629 TIMING: 3946000 CPU: 10297.1, 0.00257003/step Wall: 10297.1, 0.00257003/step, 4.32193 hours remaining, 213.058594 MB of memory in use. ENERGY: 3946000 604.7619 1740.2539 1739.7372 105.0829 -212118.7830 18109.6721 0.0000 0.0000 34646.6267 -155172.6483 300.4735 -189819.2750 -155071.1260 300.0273 -121.1370 -86.0466 563518.8975 -0.9711 -0.8902 PRESSURE: 3947000 -40.2412 58.4609 -48.9982 58.4613 245.455 -47.9896 -48.9978 -47.9911 -52.165 GPRESSURE: 3947000 31.7228 168.105 -1.36205 87.9563 244.078 -53.0029 -67.9375 -60.6109 -31.4044 PRESSAVG: 3947000 -1.09071 -7.82019 -22.8313 -7.82018 16.849 -0.154016 -22.8312 -0.153953 -7.60253 GPRESSAVG: 3947000 -1.12317 -7.72029 -22.4618 -7.82589 16.8344 -0.170637 -22.9504 -0.0695233 -7.76445 TIMING: 3947000 CPU: 10299.7, 0.00256057/step Wall: 10299.7, 0.00256057/step, 4.30531 hours remaining, 213.058594 MB of memory in use. ENERGY: 3947000 624.0809 1846.1156 1767.7108 99.5084 -212664.1154 18415.6500 0.0000 0.0000 34488.2993 -155422.7504 299.1004 -189911.0497 -155329.5713 299.0098 51.0162 81.4655 561683.4087 2.7186 2.6489 PRESSURE: 3948000 75.579 -30.5502 174.986 -30.5493 175.234 119.88 174.986 119.88 315.703 GPRESSURE: 3948000 174.35 -57.1896 220.109 -100.221 144.512 107.442 123.453 250.429 344.548 PRESSAVG: 3948000 -12.4819 -19.5417 -2.88156 -19.5417 16.0155 -11.7559 -2.88153 -11.7559 -10.5308 GPRESSAVG: 3948000 -12.1038 -19.5738 -3.22306 -19.1443 15.89 -11.3554 -2.65854 -12.445 -10.744 TIMING: 3948000 CPU: 10302.2, 0.00256/step Wall: 10302.2, 0.00256/step, 4.30364 hours remaining, 213.058594 MB of memory in use. ENERGY: 3948000 581.7383 1799.4530 1744.9514 100.5257 -213192.6678 18829.3269 0.0000 0.0000 34528.2781 -155608.3944 299.4471 -190136.6726 -155511.2217 299.2582 188.8389 221.1368 562775.4698 -2.3324 -2.3193 LDB: ============= START OF LOAD BALANCING ============== 10306.3 LDB: ============== END OF LOAD BALANCING =============== 10306.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10306.3 LDB: ============= START OF LOAD BALANCING ============== 10306.5 LDB: Largest compute 5841 load 0.024029 is 20.2% of average load 0.119203 LDB: Average compute 0.001341 is 1.1% of average load 0.119203 LDB: TIME 10306.5 LOAD: AVG 0.119203 MAX 0.161482 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.223 MB LDB: TIME 10306.5 LOAD: AVG 0.119203 MAX 0.161482 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.223 MB LDB: TIME 10306.5 LOAD: AVG 0.119203 MAX 0.161482 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10306.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10306.5 PRESSURE: 3949000 272.214 71.8608 -6.70799 71.8602 -100.175 -7.62234 -6.70763 -7.62353 -67.2578 GPRESSURE: 3949000 306.028 244.756 54.0314 29.4539 -97.5273 -22.3419 -27.6274 -15.5279 -7.6548 PRESSAVG: 3949000 25.7196 1.97919 -8.12406 1.97913 0.920283 32.858 -8.12409 32.8581 -29.1196 GPRESSAVG: 3949000 25.4121 1.56935 -7.77019 1.90389 1.13206 32.2345 -8.60539 33.5404 -28.8829 TIMING: 3949000 CPU: 10304.8, 0.00257025/step Wall: 10304.8, 0.00257025/step, 4.32016 hours remaining, 211.828125 MB of memory in use. ENERGY: 3949000 619.5783 1817.6137 1741.0125 96.9414 -212886.9215 18457.9106 0.0000 0.0000 34478.9828 -155674.8823 299.0196 -190153.8650 -155584.4140 298.6491 34.9271 66.9486 559773.8217 -0.8266 -0.7796 PRESSURE: 3950000 -1.83814 -13.7728 -48.7826 -13.7729 366.831 229.825 -48.7852 229.827 5.35529 GPRESSURE: 3950000 14.7324 11.3144 -151.862 -48.5896 384.521 274.117 -24.6418 212.112 88.389 PRESSAVG: 3950000 -40.7325 -21.0891 2.6691 -21.0891 49.5951 15.8471 2.66908 15.8471 -1.54283 GPRESSAVG: 3950000 -40.5857 -20.7326 2.39435 -21.0877 49.8715 15.5797 3.20294 15.8994 -1.51752 TIMING: 3950000 CPU: 10307.4, 0.00255812/step Wall: 10307.4, 0.00255812/step, 4.29907 hours remaining, 211.894531 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: 3950000 653.8094 1779.0973 1753.1816 90.7912 -212240.7757 18524.1594 0.0000 0.0000 34367.2461 -155072.4907 298.0506 -189439.7368 -154987.2600 299.2343 123.4493 162.5476 562489.2826 2.4399 2.5894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3950000 WRITING COORDINATES TO DCD FILE MD.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 0.868272 14.6786 -81.2329 14.68 -395.875 50.9075 -81.2325 50.9076 118.733 GPRESSURE: 3951000 30.4205 39.1892 -150.768 11.2779 -337.052 -31.9302 -30.9298 61.5064 117.291 PRESSAVG: 3951000 20.1945 26.6032 -15.286 26.6032 -13.4406 11.8626 -15.2861 11.8626 13.3 GPRESSAVG: 3951000 19.9621 26.55 -15.2604 27.167 -13.2837 12.1662 -15.8244 11.4163 13.4809 TIMING: 3951000 CPU: 10312.4, 0.00501992/step Wall: 10312.4, 0.00501992/step, 8.43485 hours remaining, 211.894531 MB of memory in use. ENERGY: 3951000 609.3828 1756.6161 1747.8537 103.6765 -211960.4358 18008.5500 0.0000 0.0000 34341.6962 -155392.6604 297.8290 -189734.3566 -155300.7263 299.9694 -92.0913 -63.1137 560489.7898 6.6846 6.7198 PRESSURE: 3952000 68.2883 -58.9234 7.51933 -58.9242 95.1193 128.468 7.51865 128.466 -80.4836 GPRESSURE: 3952000 45.2446 -69.4205 21.3695 -94.0619 156.958 90.5987 -67.7982 124.242 -8.50234 PRESSAVG: 3952000 -14.3834 29.3553 -10.412 29.3553 -22.0022 -13.6659 -10.412 -13.6659 40.7081 GPRESSAVG: 3952000 -14.2934 29.0525 -10.5566 29.247 -22.131 -13.404 -10.2568 -13.7094 40.7326 TIMING: 3952000 CPU: 10315, 0.00255955/step Wall: 10315, 0.00255955/step, 4.30005 hours remaining, 211.894531 MB of memory in use. ENERGY: 3952000 605.7958 1781.6384 1738.1138 109.6066 -212767.2435 18433.6632 0.0000 0.0000 34380.3534 -155718.0722 298.1643 -190098.4256 -155617.1007 298.3673 27.6414 64.5666 561721.0802 1.4409 1.4361 LDB: ============= START OF LOAD BALANCING ============== 10319 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10319 LDB: =============== DONE WITH MIGRATION ================ 10319 LDB: ============= START OF LOAD BALANCING ============== 10319.2 LDB: Largest compute 5841 load 0.023905 is 20.1% of average load 0.119064 LDB: Average compute 0.001342 is 1.1% of average load 0.119064 LDB: TIME 10319.3 LOAD: AVG 0.119064 MAX 0.156027 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.887 MB LDB: TIME 10319.3 LOAD: AVG 0.119064 MAX 0.156027 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.891 MB LDB: TIME 10319.3 LOAD: AVG 0.119064 MAX 0.156027 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10319.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10319.3 PRESSURE: 3953000 40.3207 14.4917 -20.3847 14.4917 -276.099 29.7936 -20.3847 29.794 -101.364 GPRESSURE: 3953000 45.3421 -21.9457 0.807392 59.6407 -254.03 67.0203 -24.5779 -2.44485 -34.8029 PRESSAVG: 3953000 -25.4804 -1.91424 -5.93468 -1.91425 26.2975 34.5514 -5.93469 34.5514 5.05848 GPRESSAVG: 3953000 -25.5006 -1.54772 -5.39888 -2.34789 26.2199 34.0745 -5.72153 34.4451 5.17837 TIMING: 3953000 CPU: 10317.5, 0.00258096/step Wall: 10317.5, 0.00258096/step, 4.33529 hours remaining, 210.347656 MB of memory in use. ENERGY: 3953000 599.0581 1808.5959 1750.3394 112.5861 -212819.0163 18435.2288 0.0000 0.0000 34296.5850 -155816.6229 297.4378 -190113.2079 -155718.3183 298.1480 -112.3808 -81.1637 563357.8528 1.9585 1.9659 PRESSURE: 3954000 277.068 88.9586 58.0457 88.9586 89.0922 -112.482 58.0465 -112.482 63.1237 GPRESSURE: 3954000 332.141 50.2173 24.0498 16.5131 78.1868 -99.2938 99.8436 -129.672 125.686 PRESSAVG: 3954000 -20.6025 3.4331 -7.87736 3.4331 22.8622 6.93887 -7.87733 6.9389 -9.9019 GPRESSAVG: 3954000 -20.3836 3.54755 -8.43571 3.48851 22.8325 6.85592 -7.68963 7.14554 -9.89288 TIMING: 3954000 CPU: 10320.1, 0.0025439/step Wall: 10320.1, 0.0025439/step, 4.27235 hours remaining, 210.347656 MB of memory in use. ENERGY: 3954000 598.5571 1775.0405 1722.2395 109.0314 -212858.3861 18521.8596 0.0000 0.0000 34468.9135 -155662.7445 298.9323 -190131.6580 -155570.7352 298.4448 143.0945 178.6714 560197.0453 -2.5474 -2.4813 PRESSURE: 3955000 106.389 -65.0714 33.4068 -65.0704 -82.1037 -9.85006 33.4065 -9.84907 -120.562 GPRESSURE: 3955000 64.1902 -99.7381 15.7306 -117.184 -29.3295 20.595 84.6325 -5.308 -32.5446 PRESSAVG: 3955000 -0.67966 12.0116 33.4873 12.0116 23.1175 -31.9609 33.4873 -31.9609 -10.4134 GPRESSAVG: 3955000 -0.589292 11.6032 34.0365 12.0124 23.4392 -32.4726 33.4746 -31.8162 -10.643 TIMING: 3955000 CPU: 10322.6, 0.00254738/step Wall: 10322.6, 0.00254738/step, 4.27747 hours remaining, 210.347656 MB of memory in use. ENERGY: 3955000 583.7150 1759.9478 1740.8807 105.8289 -212736.3265 18432.1882 0.0000 0.0000 34469.4010 -155644.3649 298.9365 -190113.7659 -155550.5345 298.2902 -32.0923 0.7721 561801.0175 4.0081 4.0690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3955000 WRITING VELOCITIES TO RESTART FILE AT STEP 3955000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3955000 WRITING COORDINATES TO RESTART FILE AT STEP 3955000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3956000 -128.656 -60.0472 51.5372 -60.0475 241.173 -68.1166 51.5371 -68.1167 202.471 GPRESSURE: 3956000 -69.576 -117.722 43.0368 24.0472 262.757 -18.807 53.9636 -131.113 219.176 PRESSAVG: 3956000 -9.62586 -23.4453 -18.6906 -23.4453 -13.2722 -4.38245 -18.6906 -4.38245 12.682 GPRESSAVG: 3956000 -9.68658 -23.5448 -18.8924 -23.3618 -13.3549 -4.2039 -18.625 -4.6396 12.7973 TIMING: 3956000 CPU: 10325.3, 0.00263377/step Wall: 10325.3, 0.00263377/step, 4.4218 hours remaining, 210.472656 MB of memory in use. ENERGY: 3956000 562.8871 1795.5635 1737.0213 91.0101 -212380.2211 18440.3903 0.0000 0.0000 34271.0971 -155482.2516 297.2167 -189753.3487 -155387.7449 298.4389 104.9961 137.4523 562048.7127 -3.4054 -3.4147 LDB: ============= START OF LOAD BALANCING ============== 10329.3 LDB: ============== END OF LOAD BALANCING =============== 10329.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10329.3 LDB: ============= START OF LOAD BALANCING ============== 10329.5 LDB: Largest compute 5841 load 0.024303 is 20.4% of average load 0.119117 LDB: Average compute 0.001341 is 1.1% of average load 0.119117 LDB: TIME 10329.6 LOAD: AVG 0.119117 MAX 0.158915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.859 MB LDB: TIME 10329.6 LOAD: AVG 0.119117 MAX 0.158915 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.859 MB LDB: TIME 10329.6 LOAD: AVG 0.119117 MAX 0.158915 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10329.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10329.6 PRESSURE: 3957000 -135.849 51.4795 226.378 51.4785 46.7167 18.4253 226.377 18.4243 117.173 GPRESSURE: 3957000 -146.071 11.2627 187.721 62.2468 72.1245 23.0976 192.76 117.691 219.894 PRESSAVG: 3957000 17.1675 -16.7296 67.213 -16.7296 26.0483 7.55603 67.213 7.55606 -20.2556 GPRESSAVG: 3957000 17.4158 -16.5623 67.5037 -16.7171 25.9654 7.75026 66.5904 7.49648 -20.3058 TIMING: 3957000 CPU: 10327.8, 0.0025636/step Wall: 10327.8, 0.0025636/step, 4.30329 hours remaining, 213.300781 MB of memory in use. ENERGY: 3957000 588.9690 1761.3729 1747.9255 105.7730 -211681.2584 18021.6485 0.0000 0.0000 34629.1190 -154826.4506 300.3217 -189455.5696 -154728.8476 299.5111 9.3471 48.6492 562228.8458 7.6534 7.6918 PRESSURE: 3958000 28.3641 -7.21129 144.287 -7.21084 84.8014 108.898 144.287 108.898 195.649 GPRESSURE: 3958000 143.022 91.6788 133.858 -25.9106 62.9882 40.2937 52.1195 230.526 197.003 PRESSAVG: 3958000 -11.6849 23.9223 9.152 23.9222 35.6099 27.1318 9.152 27.1318 -12.795 GPRESSAVG: 3958000 -11.7911 23.9478 9.07245 23.8233 35.9146 27.261 9.67844 27.43 -13.1264 TIMING: 3958000 CPU: 10330.4, 0.00255982/step Wall: 10330.4, 0.00255982/step, 4.29624 hours remaining, 213.300781 MB of memory in use. ENERGY: 3958000 585.6129 1772.9733 1749.1411 107.0784 -212666.9133 18508.3776 0.0000 0.0000 34530.5591 -155413.1709 299.4669 -189943.7300 -155314.3964 300.0175 102.9382 134.3379 561898.2892 3.7100 3.6657 PRESSURE: 3959000 -83.5038 110.84 -110.594 110.84 90.5684 -196.313 -110.593 -196.313 63.2504 GPRESSURE: 3959000 -4.79596 12.8807 -119.502 33.7477 101.402 -186.816 -99.0671 -224.338 68.3522 PRESSAVG: 3959000 -15.3183 1.26657 -15.8313 1.26656 14.3438 -14.3588 -15.8313 -14.3588 10.2438 GPRESSAVG: 3959000 -15.3879 1.32111 -15.8313 1.48414 13.9229 -14.3896 -16.0431 -14.6317 10.7232 TIMING: 3959000 CPU: 10332.9, 0.00256079/step Wall: 10332.9, 0.00256079/step, 4.29715 hours remaining, 213.300781 MB of memory in use. ENERGY: 3959000 595.4869 1743.7946 1736.6933 103.9292 -212324.1490 18143.9278 0.0000 0.0000 34404.5562 -155595.7609 298.3742 -190000.3171 -155504.4728 298.8347 23.4383 54.9861 561407.4423 3.0898 3.0861 PRESSURE: 3960000 85.5278 -31.5616 -170.387 -31.5606 108.585 -80.6418 -170.387 -80.6416 44.8376 GPRESSURE: 3960000 72.1068 25.8841 -245.743 -80.4832 162.873 -2.03408 -102.733 -131.785 110.073 PRESSAVG: 3960000 21.5265 -11.5548 14.4651 -11.5548 3.01154 5.09537 14.4651 5.09538 -17.4102 GPRESSAVG: 3960000 21.5797 -11.6271 14.4697 -11.0956 3.15889 5.15702 14.9371 4.88033 -17.5396 TIMING: 3960000 CPU: 10335.5, 0.00256794/step Wall: 10335.5, 0.00256794/step, 4.30844 hours remaining, 213.300781 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: 3960000 575.2656 1792.3899 1730.5015 102.8005 -212177.3628 18233.1832 0.0000 0.0000 34298.7510 -155444.4711 297.4566 -189743.2221 -155352.2290 298.9364 79.6501 115.0178 560011.6212 2.3759 2.3997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3960000 WRITING VELOCITIES TO RESTART FILE AT STEP 3960000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3960000 WRITING COORDINATES TO RESTART FILE AT STEP 3960000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 10339.7 LDB: ============== END OF LOAD BALANCING =============== 10339.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10339.7 LDB: ============= START OF LOAD BALANCING ============== 10340 LDB: Largest compute 5840 load 0.022154 is 18.6% of average load 0.119054 LDB: Average compute 0.001336 is 1.1% of average load 0.119054 LDB: TIME 10340 LOAD: AVG 0.119054 MAX 0.160908 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 10340 LOAD: AVG 0.119054 MAX 0.160908 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 10340 LOAD: AVG 0.119054 MAX 0.160908 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10340 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10340 PRESSURE: 3961000 120.235 2.83175 115.987 2.8317 70.8328 144.797 115.987 144.798 -189.709 GPRESSURE: 3961000 133.413 -62.5021 36.0248 46.1141 133.723 90.1323 117.969 163.977 -169.091 PRESSAVG: 3961000 -20.6766 5.49048 -0.884064 5.49047 5.34154 -7.97762 -0.884041 -7.97758 10.0623 GPRESSAVG: 3961000 -20.752 5.50904 -0.889845 5.08367 5.49331 -7.97038 -0.832853 -7.57719 10.2144 TIMING: 3961000 CPU: 10338.2, 0.00271919/step Wall: 10338.2, 0.00271919/step, 4.56145 hours remaining, 212.796875 MB of memory in use. ENERGY: 3961000 611.5714 1717.0095 1761.0315 95.7243 -212378.1978 18480.0327 0.0000 0.0000 34751.5622 -154961.2661 301.3836 -189712.8284 -154862.7272 299.5319 0.4532 32.6814 562972.9493 -1.7576 -1.6814 PRESSURE: 3962000 60.7941 -71.7236 34.0892 -71.7238 -136.403 -95.4409 34.0894 -95.4399 -176.313 GPRESSURE: 3962000 92.6626 -100.286 90.1657 -19.4721 -98.3128 -71.0432 -22.5793 -58.0865 -145.967 PRESSAVG: 3962000 -3.88712 -27.0051 58.7859 -27.0051 16.9905 1.03822 58.7859 1.03825 -7.93911 GPRESSAVG: 3962000 -3.88442 -26.3843 58.9167 -27.1285 17.0394 1.00316 58.4064 1.36006 -8.00031 TIMING: 3962000 CPU: 10340.8, 0.00255826/step Wall: 10340.8, 0.00255826/step, 4.29077 hours remaining, 212.996094 MB of memory in use. ENERGY: 3962000 609.8109 1774.9882 1765.5378 108.3328 -211796.5248 18107.4855 0.0000 0.0000 34579.8859 -154850.4838 299.8947 -189430.3697 -154745.7733 300.5105 -83.9740 -50.5391 563976.5310 1.7214 1.7182 PRESSURE: 3963000 -15.1888 -61.9683 42.2804 -61.9692 163.532 -1.3069 42.2802 -1.30753 -2.56227 GPRESSURE: 3963000 20.3955 -7.97683 42.1938 -144.705 175.139 -78.5969 51.0195 -48.0766 58.09 PRESSAVG: 3963000 29.8441 24.144 -21.1027 24.144 -6.98489 13.0203 -21.1027 13.0203 -10.5659 GPRESSAVG: 3963000 30.1672 24.0963 -21.0678 24.0161 -7.0349 12.574 -21.3797 12.9825 -11.0185 TIMING: 3963000 CPU: 10343.3, 0.00256038/step Wall: 10343.3, 0.00256038/step, 4.29362 hours remaining, 212.996094 MB of memory in use. ENERGY: 3963000 614.5934 1804.9959 1729.0723 120.7944 -212221.5334 18399.8789 0.0000 0.0000 34555.3547 -154996.8438 299.6820 -189552.1985 -154906.2232 300.4861 48.5937 84.5415 561538.9114 4.0978 4.0379 PRESSURE: 3964000 50.5892 -18.7077 -143.477 -18.7092 104.505 -11.2352 -143.476 -11.2368 -14.0092 GPRESSURE: 3964000 74.1399 -43.5906 -149.57 -25.3482 116.458 79.1811 -33.5145 -58.0915 33.758 PRESSAVG: 3964000 22.4614 15.8251 7.68434 15.8251 -36.4173 -7.91469 7.68433 -7.9147 5.86577 GPRESSAVG: 3964000 22.1426 15.8592 7.46557 16.0911 -36.4819 -7.50653 8.25954 -8.109 6.16177 TIMING: 3964000 CPU: 10345.9, 0.00257187/step Wall: 10345.9, 0.00257187/step, 4.31216 hours remaining, 212.996094 MB of memory in use. ENERGY: 3964000 598.2657 1820.9457 1774.4314 92.7578 -211909.4942 18106.3921 0.0000 0.0000 34432.0999 -155084.6017 298.6130 -189516.7016 -154989.4013 300.3494 47.0283 74.7854 561510.8560 -2.6967 -2.7259 LDB: ============= START OF LOAD BALANCING ============== 10350 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10350 LDB: =============== DONE WITH MIGRATION ================ 10350 LDB: ============= START OF LOAD BALANCING ============== 10350.2 LDB: Largest compute 5840 load 0.021505 is 18.1% of average load 0.119115 LDB: Average compute 0.001332 is 1.1% of average load 0.119115 LDB: TIME 10350.2 LOAD: AVG 0.119115 MAX 0.16169 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.773 MB LDB: TIME 10350.2 LOAD: AVG 0.119115 MAX 0.16169 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.773 MB LDB: TIME 10350.2 LOAD: AVG 0.119115 MAX 0.16169 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.773 MB LDB: ============== END OF LOAD BALANCING =============== 10350.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10350.2 PRESSURE: 3965000 -60.1321 19.18 39.8713 19.1786 -77.0156 207.487 39.8714 207.488 -76.7128 GPRESSURE: 3965000 -70.7696 107.815 -16.6335 -16.1122 -69.9375 228.699 117.76 128.38 25.5848 PRESSAVG: 3965000 11.3067 13.327 -2.62263 13.327 -6.38734 6.02586 -2.62264 6.02589 12.0344 GPRESSAVG: 3965000 11.1862 13.1731 -2.5003 13.2318 -6.65304 5.84421 -2.91784 6.04074 12.0286 TIMING: 3965000 CPU: 10348.5, 0.00257736/step Wall: 10348.5, 0.00257736/step, 4.32066 hours remaining, 210.730469 MB of memory in use. ENERGY: 3965000 607.6517 1750.5410 1750.0541 109.1264 -212109.1403 18109.7788 0.0000 0.0000 34631.0655 -155150.9229 300.3386 -189781.9883 -155057.2810 300.0744 -71.2869 -38.3741 561296.5711 5.6512 5.5206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3965000 WRITING COORDINATES TO DCD FILE MD.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 -86.3831 94.8617 184.902 94.8611 67.7706 -62.7876 184.901 -62.7873 -54.3582 GPRESSURE: 3966000 -30.746 130.293 215.001 99.5459 119.207 -65.7836 101.666 -45.2818 -67.5547 PRESSAVG: 3966000 -2.6127 -1.5855 10.6377 -1.5855 26.7878 7.04161 10.6377 7.04163 -18.9934 GPRESSAVG: 3966000 -2.62416 -1.06036 10.5829 -1.72028 27.1882 7.05417 10.6434 7.32244 -19.296 TIMING: 3966000 CPU: 10351.1, 0.00257953/step Wall: 10351.1, 0.00257953/step, 4.32359 hours remaining, 210.929688 MB of memory in use. ENERGY: 3966000 590.6434 1788.0755 1745.7848 102.3239 -212236.7252 18038.0170 0.0000 0.0000 34601.5590 -155370.3217 300.0827 -189971.8807 -155275.2930 299.5987 -24.3236 6.9689 561957.9249 1.7272 1.7560 PRESSURE: 3967000 -47.3026 81.7987 -42.0944 81.8002 140.662 -78.783 -42.0939 -78.782 -35.0254 GPRESSURE: 3967000 -40.6188 14.0628 -30.1041 141.038 158.385 -110.175 -85.9135 -153.801 32.388 PRESSAVG: 3967000 0.761233 11.5949 14.8935 11.5948 18.9245 -6.19676 14.8935 -6.1968 -4.22696 GPRESSAVG: 3967000 0.635841 11.2488 14.9265 11.5761 18.8483 -6.41363 14.6895 -6.52331 -4.34924 TIMING: 3967000 CPU: 10353.6, 0.00255761/step Wall: 10353.6, 0.00255761/step, 4.28613 hours remaining, 210.929688 MB of memory in use. ENERGY: 3967000 587.6327 1775.8090 1738.6961 89.4388 -212710.6009 18502.9263 0.0000 0.0000 34405.5827 -155610.5153 298.3831 -190016.0980 -155523.6379 299.1267 19.4448 50.0515 562405.1076 5.1529 5.0450 PRESSURE: 3968000 -221.075 -4.20464 -155.866 -4.20401 -147.129 -174.603 -155.865 -174.604 -244.592 GPRESSURE: 3968000 -182.618 79.6387 -82.9171 -52.4585 -75.0509 -190.933 -129.909 -119.913 -258.673 PRESSAVG: 3968000 -11.6735 -4.81998 -1.98995 -4.81995 2.51397 16.0856 -1.98995 16.0856 12.6323 GPRESSAVG: 3968000 -11.7083 -4.6993 -1.80337 -4.33313 2.29031 16.9074 -2.21812 15.9092 12.9025 TIMING: 3968000 CPU: 10356.2, 0.00255424/step Wall: 10356.2, 0.00255424/step, 4.27978 hours remaining, 210.929688 MB of memory in use. ENERGY: 3968000 598.1643 1794.7582 1731.4135 103.2220 -212592.6686 18052.5600 0.0000 0.0000 34514.6165 -155797.9340 299.3287 -190312.5506 -155695.5925 298.4340 -204.2655 -172.1141 562290.2032 1.1576 1.1615 LDB: ============= START OF LOAD BALANCING ============== 10360.2 LDB: ============== END OF LOAD BALANCING =============== 10360.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10360.2 LDB: ============= START OF LOAD BALANCING ============== 10360.5 LDB: Largest compute 5841 load 0.021905 is 18.4% of average load 0.119198 LDB: Average compute 0.001336 is 1.1% of average load 0.119198 LDB: TIME 10360.5 LOAD: AVG 0.119198 MAX 0.160682 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.344 MB LDB: TIME 10360.5 LOAD: AVG 0.119198 MAX 0.160682 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.344 MB LDB: TIME 10360.5 LOAD: AVG 0.119198 MAX 0.160682 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.344 MB LDB: ============== END OF LOAD BALANCING =============== 10360.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10360.5 PRESSURE: 3969000 -192.39 36.778 6.334 36.7776 -118.061 0.0408689 6.33283 0.0410807 -121.568 GPRESSURE: 3969000 -154.086 78.4306 52.0778 -39.1449 -134.003 6.61681 -13.7846 -74.0058 -39.7067 PRESSAVG: 3969000 6.48536 17.5862 7.56945 17.5862 -19.1039 -12.5888 7.56943 -12.5889 -6.33177 GPRESSAVG: 3969000 6.52394 17.4906 7.07564 17.4139 -19.0235 -13.0338 7.76129 -12.4353 -6.65248 TIMING: 3969000 CPU: 10358.8, 0.00257254/step Wall: 10358.8, 0.00257254/step, 4.30972 hours remaining, 211.312500 MB of memory in use. ENERGY: 3969000 562.7753 1801.0561 1750.5439 108.6520 -212113.4481 17939.9914 0.0000 0.0000 34311.2488 -155639.1805 297.5649 -189950.4293 -155544.4240 298.5904 -144.0065 -109.2652 561751.1972 -6.3168 -6.3840 PRESSURE: 3970000 -37.1061 -25.7937 13.9818 -25.7958 92.3852 -5.17597 13.982 -5.17777 10.9008 GPRESSURE: 3970000 -29.5274 -76.5479 44.9975 65.8357 143.605 -35.2075 -48.3675 60.0108 66.9868 PRESSAVG: 3970000 2.55778 20.4987 -9.41571 20.4987 13.2994 -21.3079 -9.41571 -21.3079 1.76015 GPRESSAVG: 3970000 2.43597 20.5211 -9.26481 20.8747 13.4454 -21.2962 -9.45579 -21.3618 1.71279 TIMING: 3970000 CPU: 10361.3, 0.00255319/step Wall: 10361.3, 0.00255319/step, 4.27659 hours remaining, 211.515625 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: 3970000 599.2710 1783.8247 1730.8365 95.1712 -212650.5255 18263.3311 0.0000 0.0000 34488.4827 -155689.6083 299.1020 -190178.0910 -155599.5973 298.4556 22.0600 60.3546 559821.1630 5.8724 5.8647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3970000 WRITING COORDINATES TO DCD FILE MD.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 16.45 -130.137 -0.180036 -130.136 -144.827 -100.048 -0.180695 -100.048 168.427 GPRESSURE: 3971000 88.4557 -59.4983 45.2661 -221.787 -96.35 -45.5043 1.78445 -122.816 148.724 PRESSAVG: 3971000 7.57317 22.3285 19.8543 22.3286 12.8985 -12.7393 19.8543 -12.7392 -5.86975 GPRESSAVG: 3971000 7.6542 22.7312 19.7834 22.109 12.913 -12.4369 20.0293 -12.5093 -5.8266 TIMING: 3971000 CPU: 10364, 0.00264379/step Wall: 10364, 0.00264379/step, 4.42761 hours remaining, 211.515625 MB of memory in use. ENERGY: 3971000 627.2368 1768.8819 1711.3401 100.8333 -212842.7346 18552.8775 0.0000 0.0000 34347.8993 -155733.6656 297.8828 -190081.5649 -155645.7085 298.2296 13.3500 46.9434 562133.3798 4.8673 4.9135 PRESSURE: 3972000 67.6684 -92.933 128.298 -92.9339 64.2136 -105.461 128.298 -105.461 -3.0826 GPRESSURE: 3972000 113.501 -158.638 119.005 -125.064 93.5827 -65.0983 153.057 -100.104 18.7671 PRESSAVG: 3972000 -11.1448 -21.2605 2.61459 -21.2606 9.10814 -5.03323 2.61464 -5.03324 1.76927 GPRESSAVG: 3972000 -11.2387 -21.605 2.57946 -21.101 9.19814 -5.13624 3.04059 -5.25788 1.66678 TIMING: 3972000 CPU: 10366.5, 0.00255956/step Wall: 10366.5, 0.00255956/step, 4.28584 hours remaining, 211.515625 MB of memory in use. ENERGY: 3972000 572.4015 1809.0302 1738.2459 103.6160 -212319.7198 18283.4051 0.0000 0.0000 34308.6148 -155504.4064 297.5421 -189813.0212 -155412.0917 298.1977 42.9331 75.2834 563008.2246 -0.0891 -0.1246 LDB: ============= START OF LOAD BALANCING ============== 10370.6 LDB: ============== END OF LOAD BALANCING =============== 10370.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10370.6 LDB: ============= START OF LOAD BALANCING ============== 10370.8 LDB: Largest compute 5841 load 0.023193 is 19.5% of average load 0.119129 LDB: Average compute 0.001337 is 1.1% of average load 0.119129 LDB: TIME 10370.8 LOAD: AVG 0.119129 MAX 0.16256 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 10370.8 LOAD: AVG 0.119129 MAX 0.16256 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 10370.8 LOAD: AVG 0.119129 MAX 0.16256 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 10370.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10370.8 PRESSURE: 3973000 -56.2622 8.00699 35.3565 8.00636 -42.8328 -24.1682 35.3566 -24.1677 154.034 GPRESSURE: 3973000 -9.51682 19.5501 37.3564 -9.99497 -48.0375 -50.1225 50.1675 -5.76782 216.243 PRESSAVG: 3973000 -31.3129 15.6579 0.389463 15.6578 -11.0632 -12.5581 0.389458 -12.5581 25.315 GPRESSAVG: 3973000 -31.3106 16.0738 1.03046 14.7869 -11.3123 -12.4643 0.231629 -12.1353 25.4673 TIMING: 3973000 CPU: 10369.1, 0.00258565/step Wall: 10369.1, 0.00258565/step, 4.32881 hours remaining, 211.371094 MB of memory in use. ENERGY: 3973000 597.2457 1791.7497 1732.0013 105.6100 -212497.9622 18338.2982 0.0000 0.0000 34317.5607 -155615.4965 297.6197 -189933.0572 -155520.1484 298.8123 18.3129 52.8963 561943.6835 -5.6871 -5.7185 PRESSURE: 3974000 -150.138 138.663 -86.33 138.664 90.9444 -60.0683 -86.3293 -60.0674 -33.7088 GPRESSURE: 3974000 -129.958 179.023 0.347731 74.8276 91.8094 22.5918 -151.469 -58.0405 40.0591 PRESSAVG: 3974000 0.626724 -16.2302 0.388075 -16.2302 -10.3817 2.21253 0.388101 2.21257 27.3127 GPRESSAVG: 3974000 0.350711 -16.474 -0.19771 -15.7156 -10.2066 2.4199 0.470871 1.82515 27.2034 TIMING: 3974000 CPU: 10371.7, 0.00257402/step Wall: 10371.7, 0.00257402/step, 4.30862 hours remaining, 211.570312 MB of memory in use. ENERGY: 3974000 627.2145 1786.7616 1714.2664 114.1386 -212221.3944 18335.7620 0.0000 0.0000 34483.9016 -155159.3497 299.0623 -189643.2513 -155060.5125 298.9794 -30.9673 0.6370 562520.1540 5.8526 5.7825 WRITING COORDINATES TO DCD FILE MD.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: 3975000 -19.6728 28.106 -64.4384 28.1069 -326.117 15.6122 -64.4379 15.612 -228.081 GPRESSURE: 3975000 -41.2939 -46.632 33.9309 113.05 -224.854 -25.3742 -122.281 63.6461 -209.918 PRESSAVG: 3975000 51.7678 7.75997 2.90416 7.75996 -7.20564 -34.6125 2.90417 -34.6125 -28.8748 GPRESSAVG: 3975000 51.6538 7.42511 2.67173 8.13221 -7.06423 -35.0123 3.07966 -34.2785 -28.8612 TIMING: 3975000 CPU: 10374.3, 0.00260804/step Wall: 10374.3, 0.00260804/step, 4.36485 hours remaining, 211.570312 MB of memory in use. ENERGY: 3975000 609.0653 1825.4547 1728.1948 101.7908 -211810.3235 17952.4348 0.0000 0.0000 34492.4381 -155100.9450 299.1363 -189593.3831 -155011.0571 299.9701 -191.2903 -158.6887 563012.3883 5.2291 5.2428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3975000 PRESSURE: 3976000 -7.39365 86.324 42.5069 86.3235 -226.557 -153.714 42.5066 -153.714 -49.3672 GPRESSURE: 3976000 39.5118 111.819 77.9759 102.053 -214.411 -82.7538 54.7263 -151.593 3.08243 PRESSAVG: 3976000 -17.8947 -6.1331 -28.2591 -6.13309 13.7134 -33.4941 -28.2592 -33.4942 3.794 GPRESSAVG: 3976000 -17.6759 -5.75884 -27.9266 -6.26197 13.5198 -33.2905 -28.7211 -33.9547 3.88354 TIMING: 3976000 CPU: 10376.9, 0.00256657/step Wall: 10376.9, 0.00256657/step, 4.29472 hours remaining, 211.570312 MB of memory in use. ENERGY: 3976000 582.6683 1773.8692 1729.0432 108.4269 -212234.2055 18219.0450 0.0000 0.0000 34439.8928 -155381.2601 298.6806 -189821.1529 -155283.9140 299.9425 -94.4394 -57.2722 562610.0684 -0.1291 -0.0908 LDB: ============= START OF LOAD BALANCING ============== 10380.9 LDB: ============== END OF LOAD BALANCING =============== 10380.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10380.9 LDB: ============= START OF LOAD BALANCING ============== 10381.1 LDB: Largest compute 5841 load 0.024043 is 20.2% of average load 0.119174 LDB: Average compute 0.001330 is 1.1% of average load 0.119174 LDB: TIME 10381.1 LOAD: AVG 0.119174 MAX 0.157343 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.086 MB LDB: TIME 10381.1 LOAD: AVG 0.119174 MAX 0.157343 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: TIME 10381.1 LOAD: AVG 0.119174 MAX 0.157343 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: ============== END OF LOAD BALANCING =============== 10381.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10381.2 PRESSURE: 3977000 39.933 -42.8498 129.003 -42.8491 74.982 281.562 129.002 281.562 55.5706 GPRESSURE: 3977000 55.8399 -52.7288 148.22 -103.003 111.256 251.887 110.268 146.98 102.332 PRESSAVG: 3977000 27.3724 -5.92234 7.61906 -5.92237 -30.9571 16.7136 7.61904 16.7136 40.8101 GPRESSAVG: 3977000 27.1629 -6.1501 7.75129 -6.14402 -30.7182 16.6628 7.82484 17.1719 40.9168 TIMING: 3977000 CPU: 10379.4, 0.00257257/step Wall: 10379.4, 0.00257257/step, 4.30406 hours remaining, 211.566406 MB of memory in use. ENERGY: 3977000 615.0565 1788.2393 1719.7664 99.4425 -212424.4766 18307.3866 0.0000 0.0000 34276.5029 -155618.0824 297.2636 -189894.5853 -155524.8000 299.0554 56.8285 89.8092 562624.6358 12.4085 12.4538 PRESSURE: 3978000 -201.122 27.8311 107.456 27.8308 -41.8211 72.4169 107.456 72.417 -298.295 GPRESSURE: 3978000 -233.408 62.497 63.3968 53.0803 32.661 15.9478 205.587 85.8375 -236.568 PRESSAVG: 3978000 -29.1736 17.0812 1.7204 17.0812 -5.83295 30.0871 1.72038 30.087 43.3813 GPRESSAVG: 3978000 -28.9511 16.872 1.72227 16.7629 -6.13691 29.438 1.54028 30.4455 43.3942 TIMING: 3978000 CPU: 10382, 0.00255352/step Wall: 10382, 0.00255352/step, 4.27147 hours remaining, 211.566406 MB of memory in use. ENERGY: 3978000 599.1338 1797.0880 1726.9968 97.5193 -212384.7086 18197.0699 0.0000 0.0000 34453.2004 -155513.7003 298.7960 -189966.9007 -155409.7269 298.3757 -180.4126 -145.7715 563897.6563 2.7916 2.7687 PRESSURE: 3979000 -39.1616 91.4294 -111.953 91.4287 202.651 31.2393 -111.954 31.2385 107.582 GPRESSURE: 3979000 73.1081 59.7658 -160.051 78.8651 176.626 3.97353 -112.485 -10.0112 123.578 PRESSAVG: 3979000 5.38805 21.7004 24.0817 21.7005 -4.19722 -5.74954 24.0817 -5.74954 0.087311 GPRESSAVG: 3979000 5.44083 21.6102 23.7104 21.9243 -4.42704 -4.98639 24.1996 -5.85901 0.166261 TIMING: 3979000 CPU: 10384.5, 0.00255837/step Wall: 10384.5, 0.00255837/step, 4.27887 hours remaining, 211.566406 MB of memory in use. ENERGY: 3979000 604.4073 1829.9669 1731.1476 99.2004 -212979.3510 18540.6118 0.0000 0.0000 34611.9232 -155562.0939 300.1725 -190174.0170 -155471.5802 299.0108 90.3570 124.4374 561531.1982 0.4260 0.3934 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3980000 WRITING COORDINATES TO RESTART FILE AT STEP 3980000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3980000 -304.074 -38.5507 -103.476 -38.5503 16.7061 21.4214 -103.476 21.4208 -85.7161 GPRESSURE: 3980000 -286.099 11.6776 -151.74 -61.0541 20.5203 54.3596 -55.6848 -44.4772 -0.463684 PRESSAVG: 3980000 60.1146 51.1313 20.0194 51.1313 -7.72979 -30.1148 20.0194 -30.1148 -37.4533 GPRESSAVG: 3980000 60.2573 51.4289 20.0311 50.9761 -7.9135 -30.3763 19.9046 -30.5845 -37.3077 TIMING: 3980000 CPU: 10387.1, 0.0025669/step Wall: 10387.1, 0.0025669/step, 4.29242 hours remaining, 211.566406 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: 3980000 594.4547 1716.7471 1762.9262 105.9939 -212620.8190 18222.1345 0.0000 0.0000 34508.3042 -155710.2583 299.2739 -190218.5625 -155619.8085 298.2975 -124.3615 -88.6807 562339.0251 4.9772 5.0121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3980000 WRITING VELOCITIES TO RESTART FILE AT STEP 3980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10391.1 LDB: ============== END OF LOAD BALANCING =============== 10391.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10391.1 LDB: ============= START OF LOAD BALANCING ============== 10391.4 LDB: Largest compute 5841 load 0.024275 is 20.4% of average load 0.119182 LDB: Average compute 0.001337 is 1.1% of average load 0.119182 LDB: TIME 10391.4 LOAD: AVG 0.119182 MAX 0.157608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.055 MB LDB: TIME 10391.4 LOAD: AVG 0.119182 MAX 0.157608 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: TIME 10391.4 LOAD: AVG 0.119182 MAX 0.157608 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10391.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10391.4 PRESSURE: 3981000 -215.914 -199.774 47.8062 -199.773 7.01882 331.336 47.8067 331.336 -189.732 GPRESSURE: 3981000 -147.175 -157.598 56.2399 -172.657 -26.8791 295.674 52.6679 391.224 -130.599 PRESSAVG: 3981000 35.3145 -8.31281 -34.2217 -8.3128 -19.482 38.1219 -34.2217 38.1219 -13.3546 GPRESSAVG: 3981000 35.1502 -8.64718 -34.2477 -8.29856 -19.4466 38.2233 -34.3353 38.3816 -13.3981 TIMING: 3981000 CPU: 10389.7, 0.00258256/step Wall: 10389.7, 0.00258256/step, 4.3179 hours remaining, 210.746094 MB of memory in use. ENERGY: 3981000 584.6235 1789.0282 1727.9200 106.6599 -211969.8963 18020.0379 0.0000 0.0000 34382.5310 -155359.0958 298.1831 -189741.6268 -155263.1736 299.0774 -132.8760 -101.5510 561988.1341 0.8260 0.7685 PRESSURE: 3982000 42.3582 -30.4591 -149.483 -30.4592 -98.2529 -44.4394 -149.482 -44.4388 -184.924 GPRESSURE: 3982000 23.1727 -10.3927 -244.31 -55.4934 -63.668 -95.3329 -92.2874 10.6231 -115.593 PRESSAVG: 3982000 11.6752 -9.02988 -1.06118 -9.02991 -8.28794 -13.7102 -1.0612 -13.7102 3.94903 GPRESSAVG: 3982000 11.4715 -8.78371 -0.849164 -8.85719 -8.1506 -13.97 -0.91608 -13.5517 3.91989 TIMING: 3982000 CPU: 10392.2, 0.00256077/step Wall: 10392.2, 0.00256077/step, 4.28075 hours remaining, 210.945312 MB of memory in use. ENERGY: 3982000 599.8886 1763.2032 1729.9172 109.4159 -212348.8358 18301.1768 0.0000 0.0000 34507.1806 -155338.0537 299.2642 -189845.2343 -155242.1747 299.2485 -80.2728 -52.0295 563390.2674 2.4454 2.4136 PRESSURE: 3983000 -219.163 138.66 -25.4698 138.659 52.9899 121.901 -25.47 121.902 -261.718 GPRESSURE: 3983000 -170.802 166.353 20.0133 162.874 127.085 -24.22 -64.2023 188.481 -272.415 PRESSAVG: 3983000 -35.805 -1.8046 -0.568945 -1.80458 40.7419 2.58088 -0.5689 2.58087 5.62854 GPRESSAVG: 3983000 -35.7155 -2.28635 -0.896447 -2.16297 40.7026 2.28261 -0.811826 2.57802 5.69278 TIMING: 3983000 CPU: 10394.8, 0.00255116/step Wall: 10394.8, 0.00255116/step, 4.26398 hours remaining, 210.945312 MB of memory in use. ENERGY: 3983000 591.6298 1778.2036 1771.0859 107.2454 -212251.3828 18035.9090 0.0000 0.0000 34627.4261 -155339.8830 300.3070 -189967.3091 -155244.9814 298.7075 -142.6304 -105.3774 562478.8076 3.5218 3.5600 PRESSURE: 3984000 54.5344 82.5416 -48.8597 82.5417 -78.1688 -14.2654 -48.8598 -14.2642 -273.426 GPRESSURE: 3984000 84.2965 127.037 -51.7162 9.07931 -29.3263 22.5154 -56.3199 -34.8424 -252.212 PRESSAVG: 3984000 -47.8277 41.6347 -2.89128 41.6346 41.7578 13.0633 -2.89126 13.0634 14.8389 GPRESSAVG: 3984000 -47.6358 41.8352 -3.62222 41.6725 41.6861 13.6435 -1.89425 12.4275 14.8743 TIMING: 3984000 CPU: 10397.3, 0.00255121/step Wall: 10397.3, 0.00255121/step, 4.26335 hours remaining, 210.945312 MB of memory in use. ENERGY: 3984000 593.0544 1767.2209 1742.1217 97.7212 -212050.7984 18096.5477 0.0000 0.0000 34512.2960 -155241.8365 299.3085 -189754.1325 -155143.2883 299.4606 -99.0201 -65.7473 562894.5893 2.9230 2.9749 LDB: ============= START OF LOAD BALANCING ============== 10401.4 LDB: ============== END OF LOAD BALANCING =============== 10401.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10401.4 LDB: ============= START OF LOAD BALANCING ============== 10401.6 LDB: Largest compute 5841 load 0.025130 is 21.1% of average load 0.119195 LDB: Average compute 0.001333 is 1.1% of average load 0.119195 LDB: TIME 10401.6 LOAD: AVG 0.119195 MAX 0.156549 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 10401.6 LOAD: AVG 0.119195 MAX 0.156549 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.094 MB LDB: TIME 10401.6 LOAD: AVG 0.119195 MAX 0.156549 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10401.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10401.6 PRESSURE: 3985000 -58.5658 88.2236 -173.839 88.2245 -28.3956 -53.2887 -173.839 -53.2889 51.1769 GPRESSURE: 3985000 -32.191 78.8408 -236.387 106.969 10.254 -33.4005 -61.4743 -137.16 89.419 PRESSAVG: 3985000 -6.02318 15.5336 -8.4453 15.5336 16.8704 2.69098 -8.44524 2.691 2.85415 GPRESSAVG: 3985000 -5.98017 15.1438 -7.24308 15.9238 17.0376 2.70449 -8.80115 2.8878 2.7314 TIMING: 3985000 CPU: 10399.9, 0.0025657/step Wall: 10399.9, 0.0025657/step, 4.28686 hours remaining, 212.851562 MB of memory in use. ENERGY: 3985000 544.5299 1806.4595 1762.9544 104.8812 -212217.9684 18178.5271 0.0000 0.0000 34699.3844 -155121.2319 300.9311 -189820.6163 -155026.4318 299.3914 -11.9282 22.4940 562521.1303 4.5671 4.5963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3985000 WRITING COORDINATES TO DCD FILE MD.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 -239.594 29.7408 -97.759 29.7409 -81.9565 -5.65912 -97.76 -5.66011 -153.747 GPRESSURE: 3986000 -192.779 73.5875 -87.7222 27.633 -24.6619 61.0722 -92.0925 -57.6592 -148.35 PRESSAVG: 3986000 -15.435 23.6696 5.27489 23.6696 25.8771 -4.89654 5.27493 -4.89654 -15.2164 GPRESSAVG: 3986000 -15.3278 24.1294 5.20498 23.549 25.4025 -4.96016 5.0506 -4.97109 -14.8718 TIMING: 3986000 CPU: 10402.7, 0.00275482/step Wall: 10402.7, 0.00275482/step, 4.60208 hours remaining, 213.046875 MB of memory in use. ENERGY: 3986000 613.9906 1759.0390 1725.0690 103.2925 -211768.0338 17978.1904 0.0000 0.0000 34214.9399 -155373.5124 296.7297 -189588.4523 -155283.8892 299.6929 -158.4324 -121.9302 561974.7260 -1.5914 -1.5990 PRESSURE: 3987000 -37.0328 138.585 29.9726 138.586 -109.524 78.7157 29.9731 78.7151 29.4622 GPRESSURE: 3987000 34.0156 132.934 62.6933 131.11 -117.599 188.308 -59.2177 79.7446 63.76 PRESSAVG: 3987000 11.5907 -8.1569 -1.35202 -8.15693 -4.70788 19.8314 -1.35205 19.8313 -15.6465 GPRESSAVG: 3987000 11.5091 -8.24892 -1.72327 -8.21821 -4.45467 20.0702 -1.11656 20.1531 -15.6804 TIMING: 3987000 CPU: 10405.2, 0.00255683/step Wall: 10405.2, 0.00255683/step, 4.27062 hours remaining, 213.046875 MB of memory in use. ENERGY: 3987000 597.8487 1789.7524 1752.7647 94.8759 -212067.9406 18101.6491 0.0000 0.0000 34447.4414 -155283.6084 298.7461 -189731.0498 -155195.0422 298.8160 -39.0315 -6.6079 560977.4291 -2.9212 -2.8753 PRESSURE: 3988000 -3.4924 5.42747 -34.6185 5.42616 -64.007 -46.3604 -34.6177 -46.3595 -54.6092 GPRESSURE: 3988000 21.5943 13.4276 -28.2487 -19.3533 -20.755 32.7088 10.5964 -15.3291 -21.7998 PRESSAVG: 3988000 -54.3741 19.8424 -22.4938 19.8424 4.80322 8.17333 -22.4938 8.17335 47.3359 GPRESSAVG: 3988000 -54.3535 19.2541 -22.5812 20.1807 5.00346 8.42368 -22.2062 8.33579 47.3191 TIMING: 3988000 CPU: 10407.8, 0.00255651/step Wall: 10407.8, 0.00255651/step, 4.26937 hours remaining, 213.046875 MB of memory in use. ENERGY: 3988000 626.2187 1748.7276 1764.6135 92.0591 -212607.3511 18226.5313 0.0000 0.0000 34760.7634 -155388.4376 301.4634 -190149.2010 -155291.2216 299.8310 -40.7029 -6.9868 561036.8108 -0.7450 -0.6770 LDB: ============= START OF LOAD BALANCING ============== 10411.8 LDB: ============== END OF LOAD BALANCING =============== 10411.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10411.8 LDB: ============= START OF LOAD BALANCING ============== 10412.1 LDB: Largest compute 5841 load 0.024947 is 20.9% of average load 0.119161 LDB: Average compute 0.001330 is 1.1% of average load 0.119161 LDB: TIME 10412.1 LOAD: AVG 0.119161 MAX 0.157682 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.242 MB LDB: TIME 10412.1 LOAD: AVG 0.119161 MAX 0.157682 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.242 MB LDB: TIME 10412.1 LOAD: AVG 0.119161 MAX 0.157682 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.242 MB LDB: ============== END OF LOAD BALANCING =============== 10412.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10412.1 PRESSURE: 3989000 -250.417 20.8537 -60.7253 20.853 -101.719 127.864 -60.7265 127.864 -85.9347 GPRESSURE: 3989000 -237.51 23.3443 -95.8358 17.7721 -29.7591 102.965 -0.513684 143.001 -69.5584 PRESSAVG: 3989000 -8.59742 35.9433 27.4551 35.9432 40.6338 -14.7996 27.4551 -14.7997 -12.9823 GPRESSAVG: 3989000 -8.82363 36.4645 27.9989 35.9198 40.6825 -14.7867 27.0672 -15.2576 -12.9233 TIMING: 3989000 CPU: 10410.4, 0.0025683/step Wall: 10410.4, 0.0025683/step, 4.28834 hours remaining, 211.371094 MB of memory in use. ENERGY: 3989000 636.2534 1741.7595 1748.9898 94.4508 -212234.2783 18305.2963 0.0000 0.0000 34490.7458 -155216.7827 299.1216 -189707.5285 -155123.5496 299.7065 -146.0235 -112.2759 563245.9243 6.3513 6.3118 WRITING COORDINATES TO DCD FILE MD.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: 3990000 -43.2069 -133.543 75.6154 -133.544 -272.327 101.636 75.6152 101.637 89.4592 GPRESSURE: 3990000 -26.0062 -152.681 146.69 -171.222 -263.796 15.1205 -26.4034 228.015 159.438 PRESSAVG: 3990000 10.7227 12.9867 15.9909 12.9867 17.0145 -0.491782 15.9909 -0.491761 -7.24929 GPRESSAVG: 3990000 11.0636 12.8876 16.0558 13.0978 16.8756 -0.729594 15.8624 -0.105697 -7.36547 TIMING: 3990000 CPU: 10412.9, 0.00258926/step Wall: 10412.9, 0.00258926/step, 4.32262 hours remaining, 211.574219 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: 3990000 612.2461 1816.3263 1753.3209 96.4115 -212519.1941 18334.3870 0.0000 0.0000 34396.1765 -155510.3258 298.3015 -189906.5023 -155422.1310 299.0304 -75.3584 -43.4547 560647.1203 6.8293 6.8579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3990000 PRESSURE: 3991000 -129.99 41.9913 -58.5201 41.9907 170.506 -33.314 -58.5192 -33.3127 240.617 GPRESSURE: 3991000 -32.7728 -32.3126 -5.84063 33.7172 163.05 -87.6361 -96.2955 40.4395 244.263 PRESSAVG: 3991000 5.3453 -4.56881 32.1789 -4.5688 2.87065 -19.7912 32.1789 -19.7911 -6.54408 GPRESSAVG: 3991000 5.65336 -4.40313 31.6664 -4.73218 2.6157 -19.7079 32.6343 -19.867 -6.63699 TIMING: 3991000 CPU: 10415.5, 0.00256286/step Wall: 10415.5, 0.00256286/step, 4.27784 hours remaining, 211.574219 MB of memory in use. ENERGY: 3991000 607.2395 1753.8895 1748.4972 101.5628 -212695.7493 18357.7300 0.0000 0.0000 34426.2779 -155700.5524 298.5625 -190126.8302 -155617.4256 299.0764 93.7112 124.8467 560005.0864 0.5573 0.5440 PRESSURE: 3992000 -38.023 84.0624 -62.1772 84.0606 -77.1063 63.1486 -62.1767 63.1478 5.13117 GPRESSURE: 3992000 -86.4028 164.08 -65.4636 -11.9678 -24.1325 -2.99212 -89.4465 83.2442 103.287 PRESSAVG: 3992000 12.4337 -26.1665 -35.6082 -26.1664 -0.141644 14.9395 -35.6082 14.9395 -11.4568 GPRESSAVG: 3992000 12.0733 -26.0172 -35.1193 -26.1715 0.27218 14.9144 -36.0326 14.8382 -11.4391 TIMING: 3992000 CPU: 10418.1, 0.00256483/step Wall: 10418.1, 0.00256483/step, 4.28041 hours remaining, 211.574219 MB of memory in use. ENERGY: 3992000 550.1679 1726.9977 1723.2858 84.2815 -212054.6683 18064.0644 0.0000 0.0000 34534.2635 -155371.6074 299.4990 -189905.8709 -155271.3880 298.9435 -36.6661 -2.4162 561464.1625 0.2784 0.3021 LDB: ============= START OF LOAD BALANCING ============== 10422.1 LDB: ============== END OF LOAD BALANCING =============== 10422.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10422.1 LDB: ============= START OF LOAD BALANCING ============== 10422.4 LDB: Largest compute 5841 load 0.025021 is 21.0% of average load 0.119251 LDB: Average compute 0.001331 is 1.1% of average load 0.119251 LDB: TIME 10422.4 LOAD: AVG 0.119251 MAX 0.158917 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 10422.4 LOAD: AVG 0.119251 MAX 0.158917 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: TIME 10422.4 LOAD: AVG 0.119251 MAX 0.158917 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10422.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10422.4 PRESSURE: 3993000 -193.571 41.6848 -21.9803 41.685 -136.663 305.875 -21.9807 305.875 -10.6694 GPRESSURE: 3993000 -138.828 20.1251 -14.6715 57.3416 -57.8669 359.417 -74.2299 242.228 -43.6666 PRESSAVG: 3993000 -7.02146 -10.5898 12.134 -10.5899 -28.4028 26.5156 12.134 26.5157 32.262 GPRESSAVG: 3993000 -7.06306 -10.7985 11.4645 -10.4714 -28.4064 26.8722 12.1287 26.0647 32.1858 TIMING: 3993000 CPU: 10420.6, 0.00257912/step Wall: 10420.6, 0.00257912/step, 4.30354 hours remaining, 212.343750 MB of memory in use. ENERGY: 3993000 601.5751 1747.0470 1727.7998 109.7329 -212025.6679 18118.4107 0.0000 0.0000 34569.3825 -155151.7199 299.8036 -189721.1024 -155059.6599 300.0465 -113.6344 -80.1205 561603.9752 -1.0541 -1.0945 PRESSURE: 3994000 208.189 84.5303 95.3173 84.5305 287.297 -24.6674 95.3179 -24.6686 100.664 GPRESSURE: 3994000 224.247 124.438 212.878 161.186 309.903 39.1582 91.4837 -27.5505 160.698 PRESSAVG: 3994000 3.52431 14.5165 -27.605 14.5166 16.817 -5.91523 -27.605 -5.91517 -14.6053 GPRESSAVG: 3994000 3.32616 14.6068 -27.1965 14.5366 16.6569 -5.91629 -27.6364 -5.64871 -14.3586 TIMING: 3994000 CPU: 10423.2, 0.00256474/step Wall: 10423.2, 0.00256474/step, 4.27885 hours remaining, 212.343750 MB of memory in use. ENERGY: 3994000 613.2040 1756.5200 1738.2511 98.3862 -212649.4116 18650.3451 0.0000 0.0000 34564.8533 -155227.8520 299.7643 -189792.7053 -155132.4763 300.1097 198.7165 231.6161 561327.5240 1.9120 1.8748 PRESSURE: 3995000 -225.431 -210.403 293.629 -210.403 -82.6764 135.826 293.629 135.826 -122.789 GPRESSURE: 3995000 -213.846 -187.753 302.602 -226.894 -7.23719 139.781 286.585 84.8955 -105.367 PRESSAVG: 3995000 -5.22734 -18.3797 31.9457 -18.3797 -17.2518 6.57325 31.9457 6.57323 32.0797 GPRESSAVG: 3995000 -5.05613 -18.7576 32.0363 -18.1778 -17.2887 6.62491 31.9795 6.70872 31.973 TIMING: 3995000 CPU: 10425.8, 0.00256477/step Wall: 10425.8, 0.00256477/step, 4.27817 hours remaining, 212.343750 MB of memory in use. ENERGY: 3995000 558.3473 1726.8826 1750.1303 118.1507 -212006.2028 18086.5531 0.0000 0.0000 34225.4431 -155540.6958 296.8208 -189766.1388 -155440.7756 298.5328 -143.6324 -108.8168 562445.2315 3.2002 3.2094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3995000 WRITING COORDINATES TO DCD FILE MD.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 -200.944 17.3358 3.74046 17.3349 -169.245 125.935 3.7418 125.933 42.9576 GPRESSURE: 3996000 -188.595 55.3048 45.1829 33.8247 -82.8656 98.5478 -138.27 105.339 45.1894 PRESSAVG: 3996000 31.3481 -14.3007 17.3615 -14.3007 -32.8217 15.4948 17.3616 15.4948 -4.99113 GPRESSAVG: 3996000 31.0061 -13.907 17.1742 -14.4518 -32.763 15.8258 17.271 15.1437 -4.94425 TIMING: 3996000 CPU: 10428.4, 0.00257986/step Wall: 10428.4, 0.00257986/step, 4.30264 hours remaining, 212.343750 MB of memory in use. ENERGY: 3996000 599.9408 1729.2623 1738.9232 109.4585 -212367.0079 18173.7474 0.0000 0.0000 34630.3464 -155385.3292 300.3323 -190015.6756 -155293.2498 298.7443 -109.0772 -75.4237 562108.9977 -2.1549 -2.2337 LDB: ============= START OF LOAD BALANCING ============== 10432.4 LDB: ============== END OF LOAD BALANCING =============== 10432.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10432.4 LDB: ============= START OF LOAD BALANCING ============== 10432.7 LDB: Largest compute 5841 load 0.022805 is 19.1% of average load 0.119196 LDB: Average compute 0.001326 is 1.1% of average load 0.119196 LDB: TIME 10432.7 LOAD: AVG 0.119196 MAX 0.156101 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.691 MB LDB: TIME 10432.7 LOAD: AVG 0.119196 MAX 0.156101 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.891 MB LDB: TIME 10432.7 LOAD: AVG 0.119196 MAX 0.156101 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.891 MB LDB: ============== END OF LOAD BALANCING =============== 10432.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10432.7 PRESSURE: 3997000 95.3391 83.6333 -26.7703 83.6326 76.6079 152.214 -26.769 152.215 45.0547 GPRESSURE: 3997000 93.7355 199.688 -69.5273 84.3248 118.328 38.8988 22.769 121.843 107.01 PRESSAVG: 3997000 -22.1425 17.3616 -44.8555 17.3616 0.77153 10.9554 -44.8555 10.9555 7.78226 GPRESSAVG: 3997000 -22.0554 17.6373 -44.8625 16.7663 0.974834 10.4914 -44.6452 10.8058 7.66602 TIMING: 3997000 CPU: 10430.9, 0.0025732/step Wall: 10430.9, 0.0025732/step, 4.29081 hours remaining, 211.109375 MB of memory in use. ENERGY: 3997000 575.4821 1770.9467 1754.9521 101.2609 -212390.8723 18227.4849 0.0000 0.0000 34373.7925 -155586.9530 298.1074 -189960.7455 -155498.5301 298.7854 72.3339 106.3578 560886.9588 -4.5296 -4.4715 PRESSURE: 3998000 197.977 -50.7924 58.9222 -50.7909 318.701 -46.4483 58.9226 -46.4477 318.763 GPRESSURE: 3998000 258.325 -141.234 45.6576 36.4895 330.978 -59.3595 63.4129 31.9711 346.761 PRESSAVG: 3998000 -22.6653 24.9274 0.456049 24.9274 -4.58052 0.469177 0.456034 0.469183 22.8198 GPRESSAVG: 3998000 -22.6132 24.354 0.447077 25.3314 -4.59419 0.505068 0.512482 0.810345 22.7787 TIMING: 3998000 CPU: 10433.5, 0.00256045/step Wall: 10433.5, 0.00256045/step, 4.26885 hours remaining, 211.312500 MB of memory in use. ENERGY: 3998000 601.6486 1737.7426 1745.0807 105.8344 -212758.7889 18600.5380 0.0000 0.0000 34560.8599 -155407.0847 299.7297 -189967.9446 -155313.6923 299.3384 278.4806 312.0211 559263.3361 -1.4753 -1.4762 PRESSURE: 3999000 -32.9499 -185.533 -122.121 -185.534 -179.805 -22.8553 -122.121 -22.8543 -86.7084 GPRESSURE: 3999000 19.275 -214.477 -22.786 -145.122 -120.789 -35.1036 -111.416 -68.9999 -94.0672 PRESSAVG: 3999000 31.1662 5.25266 -15.3599 5.25263 -13.6487 -8.81104 -15.36 -8.81104 -14.358 GPRESSAVG: 3999000 31.6025 5.18348 -15.582 5.46795 -13.795 -8.25781 -15.2783 -8.96695 -14.2244 TIMING: 3999000 CPU: 10436.1, 0.00256319/step Wall: 10436.1, 0.00256319/step, 4.2727 hours remaining, 211.312500 MB of memory in use. ENERGY: 3999000 609.4878 1745.7513 1736.0441 100.8853 -211980.8825 17978.2942 0.0000 0.0000 34407.9036 -155402.5162 298.4032 -189810.4199 -155301.9864 299.0366 -99.8210 -65.1938 562479.9642 1.0532 1.1943 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4000000 WRITING COORDINATES TO RESTART FILE AT STEP 4000000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4000000 195.635 -72.6395 -45.5943 -72.6396 228.527 -137.707 -45.5945 -137.707 -73.7503 GPRESSURE: 4000000 232.565 -89.9712 -33.5885 -18.8902 309.323 -50.3235 -54.6927 -229.235 -83.7379 PRESSAVG: 4000000 -1.24335 -2.0242 -1.57357 -2.02419 -2.95812 -24.4799 -1.57357 -24.4799 -3.32175 GPRESSAVG: 4000000 -1.31022 -2.35286 -1.46493 -2.04043 -2.73683 -24.5771 -1.70995 -24.5909 -3.37913 TIMING: 4000000 CPU: 10438.8, 0.00279445/step Wall: 10438.8, 0.00279445/step, 4.65742 hours remaining, 211.312500 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: 4000000 627.8045 1834.8310 1740.7316 115.7983 -212367.8070 18323.2981 0.0000 0.0000 34660.6927 -155064.6508 300.5955 -189725.3436 -154979.5151 299.1627 116.8041 152.7167 561152.1668 -2.5077 -2.4754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000000 WRITING VELOCITIES TO RESTART FILE AT STEP 4000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10442.9 LDB: ============== END OF LOAD BALANCING =============== 10442.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10442.9 LDB: ============= START OF LOAD BALANCING ============== 10443.2 LDB: Largest compute 5841 load 0.022339 is 18.7% of average load 0.119194 LDB: Average compute 0.001329 is 1.1% of average load 0.119194 LDB: TIME 10443.2 LOAD: AVG 0.119194 MAX 0.159505 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.602 MB LDB: TIME 10443.2 LOAD: AVG 0.119194 MAX 0.159505 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: TIME 10443.2 LOAD: AVG 0.119194 MAX 0.159505 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: ============== END OF LOAD BALANCING =============== 10443.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10443.2 PRESSURE: 4001000 -63.4434 -14.0702 53.7506 -14.0698 -161.991 29.2764 53.7511 29.2777 -125.395 GPRESSURE: 4001000 -87.2382 52.3585 -51.2224 32.5936 -95.2695 -1.91999 85.6134 92.5511 -53.599 PRESSAVG: 4001000 15.0312 23.042 7.74983 23.042 1.95118 1.89333 7.74983 1.89336 -7.13089 GPRESSAVG: 4001000 15.1466 22.9569 7.73971 22.8924 1.73379 1.75197 7.47169 2.12033 -7.10681 TIMING: 4001000 CPU: 10441.4, 0.00258874/step Wall: 10441.4, 0.00258874/step, 4.31385 hours remaining, 211.312500 MB of memory in use. ENERGY: 4001000 598.6959 1812.9163 1719.6986 94.5956 -212352.4723 18261.7632 0.0000 0.0000 34588.7342 -155276.0684 299.9714 -189864.8026 -155186.8055 299.7149 -116.9432 -78.7022 561978.4873 3.2838 3.2579 PRESSURE: 4002000 1.15044 94.972 136.47 94.9721 205.335 -31.1333 136.47 -31.1343 -119.834 GPRESSURE: 4002000 31.0359 111.879 173.172 95.0547 250.087 -93.6027 51.5473 -21.6517 -74.712 PRESSAVG: 4002000 -4.65686 9.93558 24.1026 9.93558 -5.85531 14.8128 24.1025 14.8128 11.4284 GPRESSAVG: 4002000 -4.71583 10.4084 23.8903 9.88231 -5.8832 14.7506 24.2006 14.3152 11.3618 TIMING: 4002000 CPU: 10444, 0.00255344/step Wall: 10444, 0.00255344/step, 4.25432 hours remaining, 211.511719 MB of memory in use. ENERGY: 4002000 631.9998 1760.4897 1734.0554 98.8441 -212649.7404 18447.0723 0.0000 0.0000 34644.5798 -155332.6993 300.4558 -189977.2791 -155237.7516 299.5671 28.8840 68.8037 561136.4346 0.3054 0.2542 PRESSURE: 4003000 124.01 -115.109 181.182 -115.109 92.5166 -8.95767 181.182 -8.95881 263.635 GPRESSURE: 4003000 93.5778 -59.4164 163.728 -159.426 138.991 -90.9357 129.22 -6.30628 349.883 PRESSAVG: 4003000 -8.28515 -8.48081 10.3892 -8.4808 -2.59358 -24.2589 10.3892 -24.259 -9.67666 GPRESSAVG: 4003000 -8.08893 -8.69762 10.4434 -8.32729 -2.93673 -24.0573 10.0612 -24.2758 -9.63159 TIMING: 4003000 CPU: 10446.5, 0.00255706/step Wall: 10446.5, 0.00255706/step, 4.25964 hours remaining, 211.511719 MB of memory in use. ENERGY: 4003000 578.9136 1817.6253 1754.7038 101.5105 -212748.7331 18606.0534 0.0000 0.0000 34494.8418 -155395.0846 299.1572 -189889.9264 -155307.6983 299.3212 160.0540 194.1509 561157.6492 -6.8518 -6.8858 PRESSURE: 4004000 -112.543 64.7887 -41.8519 64.7878 -385.83 29.6733 -41.8516 29.6715 -138.208 GPRESSURE: 4004000 -109.65 48.1156 -48.2693 66.5719 -316.037 27.1592 -62.5813 1.29592 -109.353 PRESSAVG: 4004000 41.5711 7.55246 -15.2257 7.55248 -15.0038 1.72481 -15.2257 1.7248 -38.3016 GPRESSAVG: 4004000 41.0823 7.1225 -15.1739 7.66191 -14.7909 1.63031 -14.7682 2.06717 -38.4585 TIMING: 4004000 CPU: 10449.1, 0.00254833/step Wall: 10449.1, 0.00254833/step, 4.24439 hours remaining, 211.511719 MB of memory in use. ENERGY: 4004000 602.8692 1739.9698 1739.8524 103.7923 -212652.4669 18065.3536 0.0000 0.0000 34590.3186 -155810.3109 299.9852 -190400.6295 -155708.5843 298.3772 -212.1935 -178.3468 561665.3246 -3.9114 -4.0557 LDB: ============= START OF LOAD BALANCING ============== 10453.1 LDB: ============== END OF LOAD BALANCING =============== 10453.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10453.1 LDB: ============= START OF LOAD BALANCING ============== 10453.4 LDB: Largest compute 5841 load 0.023961 is 20.1% of average load 0.119180 LDB: Average compute 0.001336 is 1.1% of average load 0.119180 LDB: TIME 10453.4 LOAD: AVG 0.11918 MAX 0.158568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.871 MB LDB: TIME 10453.4 LOAD: AVG 0.11918 MAX 0.158568 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: TIME 10453.4 LOAD: AVG 0.11918 MAX 0.158568 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: ============== END OF LOAD BALANCING =============== 10453.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10453.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4005000 WRITING COORDINATES TO RESTART FILE AT STEP 4005000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4005000 114.921 201.457 -41.1302 201.457 219.182 91.7739 -41.1306 91.7737 92.5141 GPRESSURE: 4005000 165.524 169.418 -74.9551 183.999 244.545 14.9764 16.0395 57.4375 125.536 PRESSAVG: 4005000 11.365 20.6359 -8.86991 20.636 -37.5123 -2.77186 -8.86991 -2.77185 -1.06372 GPRESSAVG: 4005000 11.3617 20.5836 -8.90848 20.4698 -37.69 -2.63537 -8.99461 -2.85121 -0.849301 TIMING: 4005000 CPU: 10451.7, 0.0025981/step Wall: 10451.7, 0.0025981/step, 4.32655 hours remaining, 212.597656 MB of memory in use. ENERGY: 4005000 570.5499 1751.3771 1724.3821 103.6594 -212882.0018 18614.2013 0.0000 0.0000 34307.0872 -155810.7448 297.5289 -190117.8320 -155720.2082 297.9929 142.2060 178.5348 559537.5647 -9.0704 -9.0592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4005000 WRITING VELOCITIES TO RESTART FILE AT STEP 4005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4006000 -77.7505 -59.3157 99.1743 -59.3154 -45.8931 23.8633 99.1738 23.8623 218.345 GPRESSURE: 4006000 -35.0072 -31.4227 78.3532 -19.0563 58.4138 45.9005 32.0579 -39.5278 178.021 PRESSAVG: 4006000 14.6222 1.26666 -23.1615 1.26666 9.67824 -25.9977 -23.1616 -25.9977 -14.562 GPRESSAVG: 4006000 14.551 1.2901 -22.8265 0.975284 9.73628 -26.3337 -23.076 -26.0371 -14.5467 TIMING: 4006000 CPU: 10454.3, 0.00257383/step Wall: 10454.3, 0.00257383/step, 4.28543 hours remaining, 212.597656 MB of memory in use. ENERGY: 4006000 604.1562 1766.8694 1739.5540 98.6018 -212691.1101 18322.7257 0.0000 0.0000 34611.4301 -155547.7729 300.1683 -190159.2030 -155447.5590 298.6547 31.5672 67.1425 560424.0456 3.2462 3.2469 PRESSURE: 4007000 -261.294 16.5502 166.147 16.5496 -74.5373 14.7662 166.147 14.7656 47.5361 GPRESSURE: 4007000 -247.195 17.1447 161.085 61.7127 -37.8126 2.85374 137.171 4.57607 97.191 PRESSAVG: 4007000 15.2894 -25.3582 14.8056 -25.3582 -14.1163 12.1184 14.8055 12.1183 -2.31003 GPRESSAVG: 4007000 15.4465 -25.9978 14.6814 -24.9677 -14.0154 12.1802 14.4117 12.2723 -2.70547 TIMING: 4007000 CPU: 10456.8, 0.00256094/step Wall: 10456.8, 0.00256094/step, 4.26325 hours remaining, 212.597656 MB of memory in use. ENERGY: 4007000 620.1803 1760.2457 1729.8592 99.2173 -212138.7886 18098.9985 0.0000 0.0000 34345.5205 -155484.7671 297.8622 -189830.2876 -155402.6690 298.9871 -96.0983 -62.6055 560304.6128 -0.3790 -0.4248 PRESSURE: 4008000 -48.2004 153.281 15.6752 153.28 165.215 90.502 15.6757 90.5025 -83.6544 GPRESSURE: 4008000 39.2431 89.9576 -133.193 138.48 168.607 61.6832 54.4258 103.234 -67.4854 PRESSAVG: 4008000 -1.80821 18.9152 11.4071 18.9151 -8.63619 -12.9679 11.4071 -12.9678 2.4681 GPRESSAVG: 4008000 -1.85072 18.9282 10.9359 19.4701 -8.56495 -12.9797 12.2069 -13.0219 2.52217 TIMING: 4008000 CPU: 10459.4, 0.00255636/step Wall: 10459.4, 0.00255636/step, 4.25492 hours remaining, 212.597656 MB of memory in use. ENERGY: 4008000 604.1705 1765.3339 1746.1111 96.1678 -212257.3816 18177.1664 0.0000 0.0000 34343.7185 -155524.7134 297.8465 -189868.4318 -155421.3609 298.1112 11.1200 46.7883 560103.4607 -2.6588 -2.6312 LDB: ============= START OF LOAD BALANCING ============== 10463.4 LDB: ============== END OF LOAD BALANCING =============== 10463.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10463.4 LDB: ============= START OF LOAD BALANCING ============== 10463.7 LDB: Largest compute 5841 load 0.022984 is 19.3% of average load 0.119181 LDB: Average compute 0.001339 is 1.1% of average load 0.119181 LDB: TIME 10463.7 LOAD: AVG 0.119181 MAX 0.156206 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.66 MB LDB: TIME 10463.7 LOAD: AVG 0.119181 MAX 0.156206 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.66 MB LDB: TIME 10463.7 LOAD: AVG 0.119181 MAX 0.156206 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10463.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10463.7 PRESSURE: 4009000 -88.5124 206.485 -64.8346 206.485 246.216 -129.328 -64.8344 -129.328 -66.7367 GPRESSURE: 4009000 -84.5379 123.916 -102.241 288.377 299.246 -142.174 33.9906 -114.535 -40.9827 PRESSAVG: 4009000 17.3909 -10.7243 -3.19141 -10.7243 -20.1493 -1.68841 -3.19141 -1.68845 14.8246 GPRESSAVG: 4009000 17.1376 -10.5103 -2.95259 -11.2231 -20.0986 -1.77896 -3.12875 -1.71126 14.7902 TIMING: 4009000 CPU: 10462, 0.00257031/step Wall: 10462, 0.00257031/step, 4.27742 hours remaining, 212.714844 MB of memory in use. ENERGY: 4009000 589.1100 1792.3892 1719.3552 89.0868 -212564.0871 18224.9656 0.0000 0.0000 34577.7973 -155571.3831 299.8766 -190149.1803 -155477.3509 298.5439 30.3223 57.9084 561222.6215 4.0221 3.9431 WRITING COORDINATES TO DCD FILE MD.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: 4010000 150.433 -152.445 129.216 -152.445 -89.5702 139.187 129.214 139.187 69.3735 GPRESSURE: 4010000 194.606 -191.117 89.001 -141.55 -23.7927 146.139 128.984 131.507 62.8637 PRESSAVG: 4010000 11.6948 -15.8197 -14.7905 -15.8198 8.48146 -19.7193 -14.7905 -19.7193 -13.364 GPRESSAVG: 4010000 11.7968 -15.7559 -14.8784 -15.6505 8.22749 -19.7781 -15.2788 -19.6849 -13.2625 TIMING: 4010000 CPU: 10464.5, 0.00257872/step Wall: 10464.5, 0.00257872/step, 4.29071 hours remaining, 212.785156 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: 4010000 637.7417 1774.8560 1718.7342 102.8671 -212642.4340 18414.0852 0.0000 0.0000 34437.0333 -155557.1165 298.6558 -189994.1498 -155469.8823 298.3027 43.4121 77.8922 560394.5582 2.2707 2.2539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4010000 PRESSURE: 4011000 -327.267 -13.4347 -4.16581 -13.4356 249.037 101.359 -4.16546 101.359 -5.6775 GPRESSURE: 4011000 -351.839 -85.685 12.968 -0.27952 336.028 131.415 -68.044 -13.9174 29.7238 PRESSAVG: 4011000 -12.2561 12.6286 12.6588 12.6285 11.3653 17.9308 12.6588 17.9307 -1.19657 GPRESSAVG: 4011000 -12.5019 12.2846 13.0894 12.6885 11.6297 18.0844 12.8282 18.1012 -1.34062 TIMING: 4011000 CPU: 10467.1, 0.00256272/step Wall: 10467.1, 0.00256272/step, 4.26337 hours remaining, 212.785156 MB of memory in use. ENERGY: 4011000 584.8991 1744.1688 1724.5926 109.1850 -212609.1961 18356.4575 0.0000 0.0000 34431.4220 -155658.4710 298.6071 -190089.8930 -155569.5999 298.0925 -27.9693 4.6377 562304.5180 -0.6958 -0.7376 PRESSURE: 4012000 -79.3891 -196.538 -22.5233 -196.539 12.0821 -51.3844 -22.5231 -51.3852 -39.9094 GPRESSURE: 4012000 -7.18183 -196.269 46.2318 -132.693 62.1243 -33.1527 -31.4834 -84.5438 -51.8082 PRESSAVG: 4012000 -1.43244 -6.01581 45.3066 -6.01578 -0.952171 10.985 45.3066 10.985 11.8166 GPRESSAVG: 4012000 -1.16796 -5.49881 45.5194 -6.01975 -1.30411 10.7908 45.2364 11.0272 11.8858 TIMING: 4012000 CPU: 10469.7, 0.00256208/step Wall: 10469.7, 0.00256208/step, 4.2616 hours remaining, 212.785156 MB of memory in use. ENERGY: 4012000 605.6644 1775.7443 1729.6694 101.8570 -212504.8720 18186.8945 0.0000 0.0000 34515.1103 -155589.9321 299.3329 -190105.0424 -155497.7979 298.0136 -35.7388 1.0448 562018.1352 3.1440 3.1379 LDB: ============= START OF LOAD BALANCING ============== 10473.7 LDB: ============== END OF LOAD BALANCING =============== 10473.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10473.7 LDB: ============= START OF LOAD BALANCING ============== 10474 LDB: Largest compute 5841 load 0.024054 is 20.2% of average load 0.119100 LDB: Average compute 0.001341 is 1.1% of average load 0.119100 LDB: TIME 10474 LOAD: AVG 0.1191 MAX 0.15696 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.07 MB LDB: TIME 10474 LOAD: AVG 0.1191 MAX 0.15696 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.07 MB LDB: TIME 10474 LOAD: AVG 0.1191 MAX 0.15696 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.07 MB LDB: ============== END OF LOAD BALANCING =============== 10474 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10474 PRESSURE: 4013000 -21.315 -65.6803 11.5731 -65.6796 32.1108 -98.6707 11.5725 -98.6697 -60.3682 GPRESSURE: 4013000 -20.6124 13.9151 45.9612 -125.971 35.8124 -50.9611 35.759 -110.665 39.9871 PRESSAVG: 4013000 -32.2012 -18.3463 -5.68544 -18.3462 -5.62279 41.2439 -5.68543 41.2439 47.6581 GPRESSAVG: 4013000 -32.1339 -18.4825 -5.96169 -18.839 -5.47146 41.5512 -5.49715 40.9544 47.554 TIMING: 4013000 CPU: 10472.2, 0.00257593/step Wall: 10472.2, 0.00257593/step, 4.28392 hours remaining, 211.234375 MB of memory in use. ENERGY: 4013000 599.5631 1785.5223 1741.7084 106.9809 -211998.6611 18069.9999 0.0000 0.0000 34400.9122 -155293.9742 298.3426 -189694.8864 -155194.9002 298.7454 -16.5241 18.3957 562267.3635 3.2780 3.3162 PRESSURE: 4014000 210.336 -215.221 -46.6756 -215.221 -9.61702 94.0056 -46.6763 94.0052 -36.6148 GPRESSURE: 4014000 210.049 -201.234 -24.852 -171.478 16.0276 207.599 -62.0478 86.2623 46.1588 PRESSAVG: 4014000 8.86269 6.21751 -1.20373 6.21752 -8.83258 -8.12685 -1.20372 -8.12688 9.06903 GPRESSAVG: 4014000 8.85203 5.92017 -1.62502 6.77944 -8.79204 -7.79256 -1.48916 -8.32909 9.19036 TIMING: 4014000 CPU: 10474.8, 0.0025658/step Wall: 10474.8, 0.0025658/step, 4.26635 hours remaining, 211.234375 MB of memory in use. ENERGY: 4014000 634.3406 1787.6674 1718.3258 108.3539 -212571.6375 18462.4606 0.0000 0.0000 34666.0285 -155194.4606 300.6418 -189860.4891 -155102.9676 299.5214 54.7013 90.7451 560643.3466 3.0330 3.0834 WRITING COORDINATES TO DCD FILE MD.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: 4015000 -117.656 121.427 98.1999 121.426 227.412 147.202 98.1999 147.202 -11.3934 GPRESSURE: 4015000 -70.3826 150.19 64.7203 142.287 241.729 209.983 51.4014 133.847 39.1239 PRESSAVG: 4015000 0.715727 -9.09297 -25.9685 -9.093 -11.3053 -13.4848 -25.9684 -13.4847 -10.3176 GPRESSAVG: 4015000 0.615515 -8.85104 -26.006 -9.23799 -11.1183 -13.4293 -25.7542 -13.1338 -10.3963 TIMING: 4015000 CPU: 10477.4, 0.00261172/step Wall: 10477.4, 0.00261172/step, 4.34198 hours remaining, 211.234375 MB of memory in use. ENERGY: 4015000 593.0830 1769.2117 1741.9926 108.4719 -212206.3899 18125.9123 0.0000 0.0000 34595.0079 -155272.7106 300.0258 -189867.7184 -155182.5751 299.6672 32.7878 70.1567 562591.4328 -6.9691 -6.9664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4015000 PRESSURE: 4016000 -266.39 105.686 -99.4891 105.686 87.5712 17.4952 -99.4899 17.4948 101.452 GPRESSURE: 4016000 -174.408 17.9797 -61.004 139.111 101.742 -63.0717 -125.133 70.095 91.5803 PRESSAVG: 4016000 -29.7548 16.3346 14.8791 16.3346 20.1441 6.62586 14.8791 6.62584 17.1022 GPRESSAVG: 4016000 -29.6206 16.4366 15.1883 16.4608 20.0733 6.31603 15.1509 6.88797 17.0131 TIMING: 4016000 CPU: 10480, 0.00257331/step Wall: 10480, 0.00257331/step, 4.27742 hours remaining, 211.234375 MB of memory in use. ENERGY: 4016000 581.8236 1706.4328 1753.8532 101.9386 -212408.4131 18231.5465 0.0000 0.0000 34688.8670 -155343.9513 300.8398 -190032.8183 -155248.9939 299.5235 -25.7891 6.3048 560756.2049 2.4972 2.4886 LDB: ============= START OF LOAD BALANCING ============== 10484 LDB: ============== END OF LOAD BALANCING =============== 10484 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10484 LDB: ============= START OF LOAD BALANCING ============== 10484.3 LDB: Largest compute 5841 load 0.025428 is 21.3% of average load 0.119263 LDB: Average compute 0.001352 is 1.1% of average load 0.119263 LDB: TIME 10484.3 LOAD: AVG 0.119263 MAX 0.15684 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.117 MB LDB: TIME 10484.3 LOAD: AVG 0.119263 MAX 0.15684 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.117 MB LDB: TIME 10484.3 LOAD: AVG 0.119263 MAX 0.15684 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.117 MB LDB: ============== END OF LOAD BALANCING =============== 10484.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10484.3 PRESSURE: 4017000 92.4528 -41.6355 -97.9359 -41.6354 227.404 -123.124 -97.9351 -123.123 -154.057 GPRESSURE: 4017000 130.929 -78.2037 -44.8074 28.9737 248.864 -130.294 -154.369 -171.255 -117.742 PRESSAVG: 4017000 -15.7515 -25.2295 -16.7984 -25.2294 -26.3018 -2.01894 -16.7984 -2.01897 31.5089 GPRESSAVG: 4017000 -15.6232 -25.1117 -16.9018 -25.1014 -26.2028 -1.99098 -16.9832 -2.30141 31.471 TIMING: 4017000 CPU: 10482.6, 0.00257737/step Wall: 10482.6, 0.00257737/step, 4.28344 hours remaining, 212.910156 MB of memory in use. ENERGY: 4017000 606.9558 1737.8061 1737.0343 98.1014 -212323.2976 18336.6578 0.0000 0.0000 34366.6048 -155440.1373 298.0450 -189806.7421 -155351.4990 298.7049 55.2665 87.3503 560874.6210 -3.5148 -3.4517 PRESSURE: 4018000 -6.02442 109.145 -40.1944 109.145 73.0465 18.471 -40.1935 18.4706 -273.798 GPRESSURE: 4018000 15.2977 77.1114 -58.9602 153.6 70.2209 52.4347 -15.7215 41.0261 -198.392 PRESSAVG: 4018000 -4.28389 -7.59505 -17.5634 -7.59507 16.3058 -5.17323 -17.5635 -5.17323 -13.007 GPRESSAVG: 4018000 -4.34973 -7.76594 -17.4662 -7.68594 16.4475 -5.6351 -17.5483 -4.954 -13.0385 TIMING: 4018000 CPU: 10485.1, 0.00255291/step Wall: 10485.1, 0.00255291/step, 4.24208 hours remaining, 213.109375 MB of memory in use. ENERGY: 4018000 616.8393 1735.5572 1730.9575 102.7735 -213007.6387 18420.4737 0.0000 0.0000 34425.5948 -155975.4426 298.5566 -190401.0374 -155891.1745 298.1729 -68.9252 -37.6245 561548.9350 -0.3284 -0.3136 PRESSURE: 4019000 -122.337 -83.4363 -185.725 -83.4372 -258.386 -0.330056 -185.725 -0.32985 -61.8219 GPRESSURE: 4019000 -50.3853 11.6672 -217.723 -38.2313 -214.862 -74.1499 -107.166 -55.1628 -78.9865 PRESSAVG: 4019000 25.3571 9.32518 -12.2579 9.32519 -9.95659 -6.68378 -12.2579 -6.68374 -19.1165 GPRESSAVG: 4019000 25.2819 9.17468 -12.0281 9.8785 -10.0385 -6.39247 -12.6494 -6.9361 -18.896 TIMING: 4019000 CPU: 10487.7, 0.00255685/step Wall: 10487.7, 0.00255685/step, 4.24793 hours remaining, 213.109375 MB of memory in use. ENERGY: 4019000 610.4628 1831.5622 1732.8920 104.2795 -212265.8029 18202.6095 0.0000 0.0000 34311.0922 -155472.9047 297.5636 -189783.9969 -155375.6745 298.1871 -147.5149 -114.7445 563157.0822 -1.2387 -1.2175 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 4020000 -198.808 -9.00825 135.404 -9.00831 -252.3 2.99175 135.403 2.99133 -139.782 GPRESSURE: 4020000 -239.584 -132.813 152.428 39.2647 -166.221 -2.4569 56.1296 78.0717 -91.9172 PRESSAVG: 4020000 3.39218 -5.51452 3.44865 -5.51454 -19.5221 -20.2588 3.44867 -20.2588 -13.5003 GPRESSAVG: 4020000 3.33851 -5.10763 3.08533 -5.83513 -19.6687 -20.3085 3.91591 -20.2048 -13.6709 TIMING: 4020000 CPU: 10490.3, 0.00262615/step Wall: 10490.3, 0.00262615/step, 4.36232 hours remaining, 213.109375 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: 4020000 655.3929 1842.5735 1744.6332 97.6398 -211773.7861 17900.2136 0.0000 0.0000 34621.9147 -154911.4183 300.2592 -189533.3329 -154818.7165 300.2398 -196.9632 -165.9073 562996.4533 -9.8767 -10.0004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4020000 LDB: ============= START OF LOAD BALANCING ============== 10494.3 LDB: ============== END OF LOAD BALANCING =============== 10494.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10494.3 LDB: ============= START OF LOAD BALANCING ============== 10494.6 LDB: Largest compute 5841 load 0.025450 is 21.4% of average load 0.119200 LDB: Average compute 0.001351 is 1.1% of average load 0.119200 LDB: TIME 10494.6 LOAD: AVG 0.1192 MAX 0.156604 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.402 MB LDB: TIME 10494.6 LOAD: AVG 0.1192 MAX 0.156604 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.406 MB LDB: TIME 10494.6 LOAD: AVG 0.1192 MAX 0.156604 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.406 MB LDB: ============== END OF LOAD BALANCING =============== 10494.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10494.6 PRESSURE: 4021000 -198.936 20.6899 15.001 20.6899 185.258 87.8604 15.0014 87.8618 63.6561 GPRESSURE: 4021000 -146.499 68.2443 14.0859 -55.8404 225.718 89.3594 -41.4437 108.44 74.9095 PRESSAVG: 4021000 -12.6258 -16.6586 37.4108 -16.6587 -6.84009 -10.0551 37.4108 -10.0552 -5.87918 GPRESSAVG: 4021000 -12.4509 -16.9401 37.6218 -16.8281 -6.69784 -10.1455 37.4365 -9.93797 -6.21677 TIMING: 4021000 CPU: 10492.9, 0.00258354/step Wall: 10492.9, 0.00258354/step, 4.29083 hours remaining, 211.433594 MB of memory in use. ENERGY: 4021000 592.9764 1790.1652 1741.1377 98.2658 -212212.1935 18411.0985 0.0000 0.0000 34507.9806 -155070.5693 299.2711 -189578.5499 -154978.9993 300.5001 16.6594 51.3762 563615.9478 -8.4484 -8.4552 PRESSURE: 4022000 41.1689 173.075 -8.69396 173.074 -196.045 89.6017 -8.69518 89.6018 -23.9387 GPRESSURE: 4022000 75.9766 223.725 -16.0927 196.226 -96.8061 166.593 7.92787 134.093 -58.8839 PRESSAVG: 4022000 -0.93228 -6.28979 -2.24549 -6.28972 30.8002 16.505 -2.24549 16.5049 -33.9372 GPRESSAVG: 4022000 -0.825545 -5.50368 -2.29055 -6.11968 30.7079 16.6844 -2.40221 16.8969 -33.6212 TIMING: 4022000 CPU: 10495.4, 0.00256027/step Wall: 10495.4, 0.00256027/step, 4.25147 hours remaining, 211.433594 MB of memory in use. ENERGY: 4022000 584.8715 1750.9910 1726.7034 96.7224 -212118.2236 18066.2245 0.0000 0.0000 34594.1433 -155298.5675 300.0184 -189892.7108 -155208.3100 299.8381 -59.6049 -26.5711 562237.9969 -1.3564 -1.2463 PRESSURE: 4023000 -151.687 86.6906 195.149 86.6907 10.0008 100.499 195.148 100.499 8.12958 GPRESSURE: 4023000 -94.1498 63.0703 179.699 78.7633 -12.2776 42.5491 215.694 181.579 69.8765 PRESSAVG: 4023000 -7.47642 16.1669 23.3878 16.167 -4.42406 14.4068 23.3878 14.4069 7.28866 GPRESSAVG: 4023000 -7.65814 15.4256 23.7085 16.3884 -4.32694 14.1288 23.1484 14.275 7.3425 TIMING: 4023000 CPU: 10498, 0.00255883/step Wall: 10498, 0.00255883/step, 4.24837 hours remaining, 211.433594 MB of memory in use. ENERGY: 4023000 662.6052 1782.4693 1755.4554 109.1723 -211998.4569 18004.0343 0.0000 0.0000 34538.8039 -155145.9165 299.5384 -189684.7204 -155057.2144 299.7985 -44.5188 -12.1836 561319.8430 -1.5373 -1.5475 PRESSURE: 4024000 -83.769 4.09086 -50.4959 4.09152 118.382 4.98726 -50.4961 4.98734 -43.801 GPRESSURE: 4024000 -97.7567 -71.5312 -2.63759 60.9702 201.136 -40.1022 -68.001 51.8089 6.10577 PRESSAVG: 4024000 -43.3168 9.02467 14.6291 9.02468 15.3367 -25.9515 14.6291 -25.9514 25.9264 GPRESSAVG: 4024000 -43.2013 8.97897 14.3023 8.92103 15.3898 -25.3261 14.5246 -26.1383 25.8559 TIMING: 4024000 CPU: 10500.6, 0.00255925/step Wall: 10500.6, 0.00255925/step, 4.24836 hours remaining, 211.433594 MB of memory in use. ENERGY: 4024000 620.4487 1802.5450 1740.7649 104.3775 -212309.1756 18265.0140 0.0000 0.0000 34387.4056 -155388.6201 298.2254 -189776.0256 -155301.2613 299.6313 -3.0625 36.4951 562943.5158 -0.6846 -0.6518 LDB: ============= START OF LOAD BALANCING ============== 10504.6 LDB: ============== END OF LOAD BALANCING =============== 10504.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10504.6 LDB: ============= START OF LOAD BALANCING ============== 10504.9 LDB: Largest compute 5841 load 0.023427 is 19.7% of average load 0.119122 LDB: Average compute 0.001351 is 1.1% of average load 0.119122 LDB: TIME 10504.9 LOAD: AVG 0.119122 MAX 0.158163 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.273 MB LDB: TIME 10504.9 LOAD: AVG 0.119122 MAX 0.158163 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.277 MB LDB: TIME 10504.9 LOAD: AVG 0.119122 MAX 0.158163 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.277 MB LDB: ============== END OF LOAD BALANCING =============== 10504.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10504.9 WRITING VELOCITIES TO RESTART FILE AT STEP 4025000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4025000 WRITING COORDINATES TO RESTART FILE AT STEP 4025000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4025000 182.064 -6.09132 -44.4346 -6.09263 51.4064 -25.4182 -44.4336 -25.4189 122.737 GPRESSURE: 4025000 216.879 -40.49 72.3495 -45.7439 68.6958 18.3541 -121.449 -92.4386 173.462 PRESSAVG: 4025000 -14.1339 0.918253 -26.0736 0.918243 15.8231 1.19014 -26.0736 1.19013 -1.94935 GPRESSAVG: 4025000 -13.8687 1.40724 -26.2792 0.788741 15.8898 0.946864 -25.8586 1.19664 -2.29664 TIMING: 4025000 CPU: 10503.2, 0.00259401/step Wall: 10503.2, 0.00259401/step, 4.30533 hours remaining, 211.515625 MB of memory in use. ENERGY: 4025000 588.3491 1808.0030 1743.4481 103.6531 -212648.3534 18662.1888 0.0000 0.0000 34390.2842 -155352.4272 298.2504 -189742.7114 -155260.5727 299.3228 118.7357 153.0120 562503.3374 -0.0867 -0.0918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4025000 PRESSURE: 4026000 35.1072 6.93488 -142.811 6.93587 -114.012 166.82 -142.811 166.821 10.9676 GPRESSURE: 4026000 80.3329 26.4052 -171.753 -36.8698 -88.6917 142.935 -173.539 102.976 41.6607 PRESSAVG: 4026000 -11.0236 6.04897 -17.3879 6.04894 1.30292 15.7295 -17.3879 15.7295 19.3325 GPRESSAVG: 4026000 -11.2885 5.89887 -16.9545 5.95399 1.50433 15.7638 -18.0196 15.4792 19.1918 TIMING: 4026000 CPU: 10505.7, 0.00257213/step Wall: 10505.7, 0.00257213/step, 4.2683 hours remaining, 211.515625 MB of memory in use. ENERGY: 4026000 625.4601 1811.8205 1708.4802 96.3723 -212356.0254 18258.6552 0.0000 0.0000 34412.6990 -155442.5382 298.4448 -189855.2372 -155353.5043 299.2457 -22.6456 11.1006 560837.5430 3.2039 3.1359 PRESSURE: 4027000 4.06776 114.732 61.2261 114.732 29.466 -114.326 61.2271 -114.326 70.9425 GPRESSURE: 4027000 -4.48082 10.3658 130.94 197.453 70.6339 -168.826 -33.6235 -92.2756 130.441 PRESSAVG: 4027000 42.3617 -13.7629 -15.1683 -13.7629 -11.1242 -2.33982 -15.1683 -2.33983 -11.4391 GPRESSAVG: 4027000 42.528 -13.491 -15.5087 -13.4565 -11.5278 -2.45686 -14.5221 -2.11073 -11.0365 TIMING: 4027000 CPU: 10508.3, 0.002562/step Wall: 10508.3, 0.002562/step, 4.25079 hours remaining, 211.515625 MB of memory in use. ENERGY: 4027000 594.0915 1796.3096 1711.8501 104.6289 -212411.8893 18257.9606 0.0000 0.0000 34479.3164 -155467.7322 299.0225 -189947.0486 -155376.1617 298.9036 34.8254 65.5312 562239.7393 6.5995 6.6546 PRESSURE: 4028000 -231.607 76.8243 -143.842 76.8242 114.305 -21.351 -143.843 -21.3502 66.8567 GPRESSURE: 4028000 -189.222 150.227 -100.744 92.8363 122.745 91.7427 -89.5432 -90.7204 110.796 PRESSAVG: 4028000 34.3387 -6.78242 10.4734 -6.78241 -18.7384 -27.2171 10.4734 -27.2171 -12.3231 GPRESSAVG: 4028000 34.5986 -6.91388 10.8348 -6.71692 -18.7229 -27.1452 10.5459 -27.3114 -12.4064 TIMING: 4028000 CPU: 10510.9, 0.00256529/step Wall: 10510.9, 0.00256529/step, 4.25553 hours remaining, 211.515625 MB of memory in use. ENERGY: 4028000 595.6853 1792.5779 1739.6659 111.2026 -212409.0935 18168.2227 0.0000 0.0000 34404.3480 -155597.3912 298.3723 -190001.7392 -155506.8374 299.3244 -16.8149 14.7733 559785.3231 1.0924 1.1564 LDB: ============= START OF LOAD BALANCING ============== 10514.9 LDB: ============== END OF LOAD BALANCING =============== 10514.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10514.9 LDB: ============= START OF LOAD BALANCING ============== 10515.1 LDB: Largest compute 5841 load 0.025247 is 21.2% of average load 0.119117 LDB: Average compute 0.001350 is 1.1% of average load 0.119117 LDB: TIME 10515.2 LOAD: AVG 0.119117 MAX 0.156251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 10515.2 LOAD: AVG 0.119117 MAX 0.156251 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 10515.2 LOAD: AVG 0.119117 MAX 0.156251 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: ============== END OF LOAD BALANCING =============== 10515.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10515.2 PRESSURE: 4029000 90.304 -47.2075 5.38636 -47.2072 127.015 45.982 5.38758 45.9812 -119.097 GPRESSURE: 4029000 151.121 34.6754 44.5645 -106.072 138.826 72.7332 43.2349 24.6916 -84.5263 PRESSAVG: 4029000 9.19716 -2.71634 0.240313 -2.71633 -19.0961 -0.541004 0.240308 -0.541018 -3.3048 GPRESSAVG: 4029000 9.42978 -2.82903 0.151377 -2.47356 -19.4399 -0.441154 0.11546 -0.336824 -3.22971 TIMING: 4029000 CPU: 10513.4, 0.00257894/step Wall: 10513.4, 0.00257894/step, 4.27746 hours remaining, 212.406250 MB of memory in use. ENERGY: 4029000 581.9145 1752.8063 1730.4504 97.4357 -212286.4960 18222.3728 0.0000 0.0000 34517.7370 -155383.7794 299.3557 -189901.5164 -155292.3026 298.9807 32.7407 68.4736 560665.3886 -4.4013 -4.4133 PRESSURE: 4030000 35.1073 -99.6784 -30.491 -99.6783 -19.8902 -69.3371 -30.4908 -69.337 283.022 GPRESSURE: 4030000 50.4158 -65.2298 -49.3057 -69.7416 16.1904 -59.2611 -16.8698 1.25701 336.204 PRESSAVG: 4030000 3.73295 -4.58295 13.2611 -4.58294 -26.8446 4.97013 13.2611 4.97016 32.0339 GPRESSAVG: 4030000 3.48903 -4.36169 13.389 -4.72142 -26.4753 4.61188 13.151 5.25791 31.7002 TIMING: 4030000 CPU: 10516, 0.00256534/step Wall: 10516, 0.00256534/step, 4.25419 hours remaining, 212.476562 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: 4030000 575.5807 1773.4402 1722.3234 106.4788 -212475.7654 18284.2551 0.0000 0.0000 34597.0312 -155416.6560 300.0434 -190013.6872 -155325.7109 299.1659 99.4129 134.2701 559945.0754 2.9741 2.9047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4030000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4030000 WRITING COORDINATES TO RESTART FILE AT STEP 4030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4031000 -20.8484 81.6436 48.0129 81.6432 25.7054 -54.5178 48.0125 -54.5154 182.851 GPRESSURE: 4031000 -23.8272 46.5362 164.863 186.825 83.22 26.75 25.5045 -36.3606 227.764 PRESSAVG: 4031000 25.3279 -10.2797 44.9753 -10.2797 -23.489 -35.7467 44.9753 -35.7467 0.0567519 GPRESSAVG: 4031000 25.1812 -10.2516 45.3464 -10.2551 -23.5657 -35.4627 45.0957 -36.0958 0.434577 TIMING: 4031000 CPU: 10518.7, 0.002715/step Wall: 10518.7, 0.002715/step, 4.50163 hours remaining, 212.476562 MB of memory in use. ENERGY: 4031000 627.2193 1803.6478 1722.8619 106.3056 -212438.8793 18342.5759 0.0000 0.0000 34646.0106 -155190.2582 300.4682 -189836.2688 -155092.2928 299.5282 62.5694 95.7189 562612.2835 0.6319 0.6834 PRESSURE: 4032000 -22.8701 83.0538 -74.9647 83.0544 -335.305 -20.8764 -74.9654 -20.8763 -11.43 GPRESSURE: 4032000 -15.2587 25.1717 -122.34 82.7625 -272.327 -60.4474 -131.676 -4.07715 19.028 PRESSAVG: 4032000 -5.77709 31.6339 -21.9813 31.6339 -17.4236 2.25202 -21.9813 2.25203 22.5305 GPRESSAVG: 4032000 -5.67236 31.2181 -22.4286 31.7751 -17.4871 2.00449 -21.8855 2.96604 22.3204 TIMING: 4032000 CPU: 10521.3, 0.0025592/step Wall: 10521.3, 0.0025592/step, 4.24259 hours remaining, 212.476562 MB of memory in use. ENERGY: 4032000 566.5657 1866.8686 1731.8574 108.3207 -211872.5193 18031.9015 0.0000 0.0000 34310.7899 -155256.2154 297.5610 -189567.0054 -155154.1885 299.4024 -123.2017 -89.5193 562231.3676 -0.2234 -0.2797 LDB: ============= START OF LOAD BALANCING ============== 10525.3 LDB: ============== END OF LOAD BALANCING =============== 10525.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10525.3 LDB: ============= START OF LOAD BALANCING ============== 10525.6 LDB: Largest compute 5841 load 0.023810 is 20.0% of average load 0.119190 LDB: Average compute 0.001351 is 1.1% of average load 0.119190 LDB: TIME 10525.6 LOAD: AVG 0.11919 MAX 0.157149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.078 MB LDB: TIME 10525.6 LOAD: AVG 0.11919 MAX 0.157149 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.148 MB LDB: TIME 10525.6 LOAD: AVG 0.11919 MAX 0.157149 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.148 MB LDB: ============== END OF LOAD BALANCING =============== 10525.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10525.6 PRESSURE: 4033000 11.0569 9.17159 -125.719 9.17103 -22.412 -8.97483 -125.718 -8.97523 -48.6093 GPRESSURE: 4033000 59.3736 -107.519 -64.1477 77.3902 23.6817 37.1105 -122.555 19.9798 -40.187 PRESSAVG: 4033000 2.69396 -4.71459 -26.2635 -4.71459 1.82128 12.1622 -26.2634 12.1622 -16.7682 GPRESSAVG: 4033000 2.58271 -4.69221 -26.0233 -4.68497 1.65037 12.4904 -26.6374 11.3077 -16.4508 TIMING: 4033000 CPU: 10523.8, 0.00257592/step Wall: 10523.8, 0.00257592/step, 4.26959 hours remaining, 211.179688 MB of memory in use. ENERGY: 4033000 601.7315 1763.0492 1712.6795 99.2166 -212384.6344 18267.7705 0.0000 0.0000 34558.0581 -155382.1289 299.7054 -189940.1871 -155286.4237 299.3972 -19.9881 14.2894 560992.0009 -4.0843 -4.0726 PRESSURE: 4034000 -38.6951 -42.6398 30.3095 -42.6405 129.803 -91.7068 30.3087 -91.7065 -18.4827 GPRESSURE: 4034000 75.7149 10.8065 -63.8128 -23.6383 130.551 -43.396 101.06 -58.5391 -25.5245 PRESSAVG: 4034000 20.2997 19.326 -24.8614 19.326 -38.8133 -11.7569 -24.8614 -11.7569 20.9451 GPRESSAVG: 4034000 20.341 19.6179 -25.0401 19.0145 -39.0094 -11.4063 -24.7078 -11.4104 20.9268 TIMING: 4034000 CPU: 10526.4, 0.00256906/step Wall: 10526.4, 0.00256906/step, 4.25751 hours remaining, 211.179688 MB of memory in use. ENERGY: 4034000 594.6769 1804.4173 1708.0683 97.4780 -212573.5705 18448.2566 0.0000 0.0000 34601.2316 -155319.4417 300.0798 -189920.6733 -155227.5012 299.5634 24.2082 60.2470 561732.8185 0.8105 0.7528 PRESSURE: 4035000 -45.9256 26.2186 -46.3899 26.2174 -79.9202 79.4863 -46.3896 79.4876 -169.656 GPRESSURE: 4035000 -60.2876 32.5794 35.7492 -11.6768 -42.6914 23.3262 -110.957 70.9122 -105.14 PRESSAVG: 4035000 9.38913 -11.9697 -10.6045 -11.9697 -5.81164 10.9564 -10.6045 10.9564 -18.8324 GPRESSAVG: 4035000 9.03533 -12.2081 -10.3642 -11.7028 -5.36638 10.5506 -10.6979 11.1486 -19.014 TIMING: 4035000 CPU: 10529, 0.00256711/step Wall: 10529, 0.00256711/step, 4.25356 hours remaining, 211.179688 MB of memory in use. ENERGY: 4035000 609.7068 1771.3099 1745.9043 102.4526 -212679.0111 18253.3218 0.0000 0.0000 34536.3788 -155659.9369 299.5174 -190196.3157 -155553.4729 299.2624 -98.5005 -69.3732 562678.4818 -5.0850 -5.1150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4035000 WRITING COORDINATES TO DCD FILE MD.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 -49.9637 11.0318 -61.3801 11.0316 -30.938 81.8152 -61.3808 81.8145 -183.647 GPRESSURE: 4036000 -86.1102 12.8274 -50.6976 53.985 89.9077 68.4936 -35.5615 128.079 -167.14 PRESSAVG: 4036000 -29.3878 27.5809 -3.23756 27.5809 15.7853 13.819 -3.23758 13.8191 7.87948 GPRESSAVG: 4036000 -29.1912 27.3697 -3.53862 27.9083 15.4509 14.0356 -3.17573 14.0031 7.91026 TIMING: 4036000 CPU: 10531.6, 0.00260265/step Wall: 10531.6, 0.00260265/step, 4.31172 hours remaining, 211.179688 MB of memory in use. ENERGY: 4036000 629.1798 1857.7590 1700.2148 93.7832 -212200.5731 18052.3807 0.0000 0.0000 34567.4345 -155299.8210 299.7867 -189867.2556 -155209.4927 298.9346 -88.1830 -54.4474 562388.0200 -1.9077 -1.9433 LDB: ============= START OF LOAD BALANCING ============== 10535.6 LDB: ============== END OF LOAD BALANCING =============== 10535.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10535.6 LDB: ============= START OF LOAD BALANCING ============== 10535.9 LDB: Largest compute 5841 load 0.024585 is 20.6% of average load 0.119217 LDB: Average compute 0.001346 is 1.1% of average load 0.119217 LDB: TIME 10535.9 LOAD: AVG 0.119217 MAX 0.159444 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.375 MB LDB: TIME 10535.9 LOAD: AVG 0.119217 MAX 0.159444 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: TIME 10535.9 LOAD: AVG 0.119217 MAX 0.159444 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: ============== END OF LOAD BALANCING =============== 10535.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10535.9 PRESSURE: 4037000 -124.853 68.8646 159.286 68.8644 -98.6776 -94.3267 159.286 -94.3266 -185.132 GPRESSURE: 4037000 -95.6775 53.1845 174.64 -37.5136 -116.544 -39.0578 74.686 -65.7729 -103.938 PRESSAVG: 4037000 -11.1072 -2.44795 23.7133 -2.44799 12.7048 8.16699 23.7133 8.16701 2.98642 GPRESSAVG: 4037000 -11.2182 -2.32001 23.5082 -3.0961 12.5192 8.02124 23.9624 7.77185 3.19313 TIMING: 4037000 CPU: 10534.2, 0.00258841/step Wall: 10534.2, 0.00258841/step, 4.28741 hours remaining, 212.417969 MB of memory in use. ENERGY: 4037000 608.2699 1775.5189 1726.4803 101.0553 -212375.9760 18238.9046 0.0000 0.0000 34555.6715 -155370.0756 299.6847 -189925.7471 -155269.0014 299.5180 -136.2209 -105.3864 561307.2853 1.5280 1.4981 PRESSURE: 4038000 -70.6462 -179.239 -158.68 -179.24 20.9207 -29.3698 -158.68 -29.3703 -75.9563 GPRESSURE: 4038000 -5.07714 -198.854 -253.037 -89.679 25.8895 29.8337 -111.44 -20.194 -46.2353 PRESSAVG: 4038000 7.29465 -15.7275 6.69062 -15.7275 -11.2302 -8.25187 6.69066 -8.25181 -7.10324 GPRESSAVG: 4038000 7.33541 -15.6928 7.08735 -15.3792 -10.988 -8.07456 6.35792 -7.94279 -7.27848 TIMING: 4038000 CPU: 10536.7, 0.00257071/step Wall: 10536.7, 0.00257071/step, 4.25737 hours remaining, 212.417969 MB of memory in use. ENERGY: 4038000 635.5911 1794.4144 1718.8680 106.4122 -212510.5200 18234.0323 0.0000 0.0000 34549.3059 -155471.8961 299.6295 -190021.2020 -155384.4941 299.2233 -41.8939 -8.4743 561634.6735 -3.6796 -3.6437 PRESSURE: 4039000 -255.039 60.3184 90.0152 60.318 250.891 -28.5364 90.0154 -28.5366 -160.724 GPRESSURE: 4039000 -203.166 57.5994 127.623 168.679 254.978 -20.6458 13.6583 -59.464 -123.299 PRESSAVG: 4039000 4.60583 -16.8431 10.3303 -16.8432 2.5595 2.62668 10.3303 2.62666 -20.8152 GPRESSAVG: 4039000 4.63426 -16.7497 10.5966 -17.1588 2.40665 2.57911 10.3734 2.7851 -20.7982 TIMING: 4039000 CPU: 10539.3, 0.00256463/step Wall: 10539.3, 0.00256463/step, 4.2466 hours remaining, 212.417969 MB of memory in use. ENERGY: 4039000 586.4664 1829.6759 1698.4231 104.9325 -211859.8751 18073.9063 0.0000 0.0000 34468.5198 -155097.9512 298.9289 -189566.4710 -154996.1753 299.7223 -54.9576 -23.8291 563811.6046 -4.5500 -4.5858 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4040000 WRITING COORDINATES TO RESTART FILE AT STEP 4040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4040000 144.387 -219.502 97.2845 -219.502 221.928 -18.673 97.2848 -18.6739 118.348 GPRESSURE: 4040000 204.003 -211.115 151.079 -186.272 192.733 -28.6146 47.5042 -41.5946 191.001 PRESSAVG: 4040000 9.89838 15.2772 20.6529 15.2772 -26.731 -7.89118 20.6529 -7.89117 43.598 GPRESSAVG: 4040000 9.81666 15.7339 20.8858 15.0273 -26.6066 -7.81406 20.77 -8.20885 43.7114 TIMING: 4040000 CPU: 10541.9, 0.00257288/step Wall: 10541.9, 0.00257288/step, 4.25954 hours remaining, 212.417969 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: 4040000 573.1943 1806.9665 1717.5473 98.9972 -212337.9700 18341.7950 0.0000 0.0000 34598.1700 -155201.2996 300.0533 -189799.4696 -155107.7484 299.6125 161.5545 195.9127 561959.2360 8.9218 8.9738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4040000 LDB: ============= START OF LOAD BALANCING ============== 10545.9 LDB: ============== END OF LOAD BALANCING =============== 10545.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10545.9 LDB: ============= START OF LOAD BALANCING ============== 10546.2 LDB: Largest compute 5841 load 0.023682 is 19.9% of average load 0.119158 LDB: Average compute 0.001348 is 1.1% of average load 0.119158 LDB: TIME 10546.2 LOAD: AVG 0.119158 MAX 0.159205 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.773 MB LDB: TIME 10546.2 LOAD: AVG 0.119158 MAX 0.159205 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.773 MB LDB: TIME 10546.2 LOAD: AVG 0.119158 MAX 0.159205 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.773 MB LDB: ============== END OF LOAD BALANCING =============== 10546.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10546.2 PRESSURE: 4041000 -342.038 -2.88473 -66.9093 -2.88527 -245.882 -78.4817 -66.9096 -78.4822 -343.797 GPRESSURE: 4041000 -379.366 -19.9122 -10.5281 -21.9391 -212.555 23.5154 -1.76499 -124.02 -243.178 PRESSAVG: 4041000 20.738 6.46294 6.00817 6.46296 -12.5445 -9.67616 6.00818 -9.67618 -17.822 GPRESSAVG: 4041000 20.9049 5.98267 5.57145 6.85712 -12.4896 -9.45143 5.96593 -9.75174 -17.713 TIMING: 4041000 CPU: 10544.5, 0.0025744/step Wall: 10544.5, 0.0025744/step, 4.26134 hours remaining, 210.746094 MB of memory in use. ENERGY: 4041000 627.6107 1769.3499 1726.9506 99.5012 -211886.9341 17841.5824 0.0000 0.0000 34278.7278 -155543.2116 297.2829 -189821.9393 -155457.8894 298.8914 -310.5724 -278.3660 562401.8376 -3.2095 -3.0992 PRESSURE: 4042000 -203.586 -101.782 12.4558 -101.782 23.8526 -94.8097 12.4551 -94.8087 -7.42591 GPRESSURE: 4042000 -159.094 -124.357 60.4408 -28.5922 35.5149 -119.608 -41.9766 -21.4077 33.5493 PRESSAVG: 4042000 0.236654 -8.83983 -24.8357 -8.83982 26.3388 -4.55392 -24.8357 -4.55394 -26.0514 GPRESSAVG: 4042000 0.431109 -8.84707 -24.9528 -8.89992 25.9025 -5.06842 -24.873 -4.26341 -25.8152 TIMING: 4042000 CPU: 10547, 0.00255047/step Wall: 10547, 0.00255047/step, 4.22102 hours remaining, 210.746094 MB of memory in use. ENERGY: 4042000 598.4597 1834.5724 1720.0463 98.0572 -212175.5619 18238.9577 0.0000 0.0000 34368.4511 -155317.0175 298.0610 -189685.4686 -155222.6761 298.6878 -62.3863 -30.0099 562247.4173 0.1747 0.1728 PRESSURE: 4043000 264.832 2.93538 -3.86259 2.93616 -75.4084 125.989 -3.86161 125.988 39.831 GPRESSURE: 4043000 282.549 8.27623 -6.78687 -15.5672 -26.0407 123.689 -33.9848 129.457 64.649 PRESSAVG: 4043000 18.1836 -16.3464 -21.1751 -16.3464 8.87427 -2.52741 -21.1751 -2.52742 -33.2557 GPRESSAVG: 4043000 18.2622 -16.3624 -21.172 -16.3526 9.0455 -2.40154 -21.4135 -2.30928 -33.566 TIMING: 4043000 CPU: 10549.6, 0.00255539/step Wall: 10549.6, 0.00255539/step, 4.22846 hours remaining, 210.746094 MB of memory in use. ENERGY: 4043000 583.1474 1764.9124 1723.1462 93.4030 -212456.2379 18367.1024 0.0000 0.0000 34434.5908 -155489.9357 298.6346 -189924.5265 -155400.0686 298.7880 76.4184 107.0523 562098.5022 -2.0659 -2.0861 PRESSURE: 4044000 84.2584 -63.1652 7.33315 -63.1635 -44.282 -68.2675 7.33317 -68.2667 68.4973 GPRESSURE: 4044000 162.988 46.0115 -26.5959 -35.8171 10.7357 -53.0116 58.4972 -64.0741 31.1887 PRESSAVG: 4044000 40.9711 1.48937 -22.9145 1.48941 12.85 16.1892 -22.9145 16.1891 -39.3186 GPRESSAVG: 4044000 40.8535 1.62074 -23.0011 1.60951 13.0803 16.3071 -23.0385 15.8177 -39.3077 TIMING: 4044000 CPU: 10552.1, 0.0025569/step Wall: 10552.1, 0.0025569/step, 4.23025 hours remaining, 210.746094 MB of memory in use. ENERGY: 4044000 606.9001 1744.0283 1737.6745 107.2613 -212432.4988 18344.4908 0.0000 0.0000 34421.8824 -155470.2614 298.5244 -189892.1438 -155380.6818 298.4170 36.1579 68.3042 562421.3107 4.8342 4.8754 LDB: ============= START OF LOAD BALANCING ============== 10556.2 LDB: ============== END OF LOAD BALANCING =============== 10556.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10556.2 LDB: ============= START OF LOAD BALANCING ============== 10556.4 LDB: Largest compute 5841 load 0.025084 is 21.1% of average load 0.119127 LDB: Average compute 0.001350 is 1.1% of average load 0.119127 LDB: TIME 10556.4 LOAD: AVG 0.119127 MAX 0.157013 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.539 MB LDB: TIME 10556.4 LOAD: AVG 0.119127 MAX 0.157013 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.742 MB LDB: TIME 10556.4 LOAD: AVG 0.119127 MAX 0.157013 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10556.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10556.4 PRESSURE: 4045000 -102.597 76.1476 -39.2521 76.1484 -57.5176 18.0777 -39.2529 18.0781 -37.5422 GPRESSURE: 4045000 -85.2335 109.8 -24.0324 17.1897 -15.5286 10.2466 -59.6151 -6.8197 11.041 PRESSAVG: 4045000 -0.855349 5.01266 -4.61716 5.01264 25.8307 17.4917 -4.61714 17.4917 -31.0477 GPRESSAVG: 4045000 -0.613118 4.96783 -4.60385 5.10912 25.9774 17.0662 -4.53353 17.4299 -31.2486 TIMING: 4045000 CPU: 10554.7, 0.00257713/step Wall: 10554.7, 0.00257713/step, 4.26301 hours remaining, 211.316406 MB of memory in use. ENERGY: 4045000 616.8226 1744.9225 1739.1654 86.2162 -212223.7371 18065.2863 0.0000 0.0000 34428.6458 -155542.6784 298.5831 -189971.3243 -155447.2636 298.9332 -65.8856 -29.9070 560047.0103 -2.0241 -1.9614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4045000 WRITING COORDINATES TO DCD FILE MD.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 -70.5147 -46.9898 -79.8505 -46.9893 18.8996 94.4603 -79.8511 94.46 -26.8405 GPRESSURE: 4046000 -2.79541 -11.3883 -43.4544 2.19235 69.3089 123.166 -75.9537 128.361 -34.1007 PRESSAVG: 4046000 -14.2856 -12.5032 -6.68553 -12.5032 7.51474 -14.4461 -6.68556 -14.4462 18.1962 GPRESSAVG: 4046000 -14.099 -12.2404 -6.61924 -12.7881 7.28822 -14.1821 -6.82926 -14.2442 18.1086 TIMING: 4046000 CPU: 10557.3, 0.00264169/step Wall: 10557.3, 0.00264169/step, 4.36906 hours remaining, 211.441406 MB of memory in use. ENERGY: 4046000 620.3183 1783.0614 1731.2858 98.0341 -212330.7990 18328.4225 0.0000 0.0000 34302.0795 -155467.5974 297.4854 -189769.6769 -155375.0337 298.6399 -26.1519 10.8042 562555.0075 3.8085 3.7659 PRESSURE: 4047000 129.314 -8.14579 -156.173 -8.14588 188.704 15.1699 -156.174 15.1711 29.4803 GPRESSURE: 4047000 167.646 27.9411 -135.49 -11.1941 194.236 -48.9072 -198.319 -12.9386 69.8888 PRESSAVG: 4047000 -19.1384 -20.4885 25.3591 -20.4885 37.9241 2.41621 25.3591 2.41621 -12.5796 GPRESSAVG: 4047000 -19.3794 -20.9465 25.3605 -20.2541 38.3065 2.77665 25.4693 2.07738 -12.6008 TIMING: 4047000 CPU: 10559.9, 0.0025697/step Wall: 10559.9, 0.0025697/step, 4.24929 hours remaining, 211.441406 MB of memory in use. ENERGY: 4047000 571.7718 1792.5677 1732.7250 102.5844 -212564.9834 18562.6120 0.0000 0.0000 34419.9448 -155382.7777 298.5076 -189802.7225 -155293.3227 298.6950 115.8329 143.9237 562346.3727 2.0687 2.1088 PRESSURE: 4048000 -44.988 67.0644 -55.5885 67.0628 176.778 -290.849 -55.5881 -290.85 -184.275 GPRESSURE: 4048000 -32.3779 42.396 -79.5236 180.345 253.204 -271.879 -38.4339 -219.801 -174.121 PRESSAVG: 4048000 2.23741 -17.7766 10.2895 -17.7766 15.0663 13.1635 10.2896 13.1635 -11.4616 GPRESSAVG: 4048000 2.0777 -17.5408 10.0256 -17.9392 15.1048 12.9215 10.6564 13.6433 -11.3688 TIMING: 4048000 CPU: 10562.5, 0.00256967/step Wall: 10562.5, 0.00256967/step, 4.24851 hours remaining, 211.441406 MB of memory in use. ENERGY: 4048000 583.1961 1789.4603 1744.8291 100.8957 -212488.4611 18353.1846 0.0000 0.0000 34534.8763 -155382.0190 299.5044 -189916.8953 -155287.9156 298.7928 -17.4951 15.5682 562474.8440 1.9474 1.9379 LDB: ============= START OF LOAD BALANCING ============== 10566.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10566.5 LDB: =============== DONE WITH MIGRATION ================ 10566.5 LDB: ============= START OF LOAD BALANCING ============== 10566.8 LDB: Largest compute 5841 load 0.024958 is 20.9% of average load 0.119152 LDB: Average compute 0.001350 is 1.1% of average load 0.119152 LDB: TIME 10566.8 LOAD: AVG 0.119152 MAX 0.156393 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 10566.8 LOAD: AVG 0.119152 MAX 0.156393 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: TIME 10566.8 LOAD: AVG 0.119152 MAX 0.156393 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10566.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10566.8 PRESSURE: 4049000 -11.8192 -51.727 31.267 -51.7265 -80.8012 160.575 31.2685 160.575 8.24423 GPRESSURE: 4049000 68.6837 83.7724 135.888 -160.295 -55.352 114.936 -27.4184 178.232 -0.469407 PRESSAVG: 4049000 16.9953 11.5235 11.8367 11.5234 11.8383 4.30597 11.8367 4.30598 -31.0333 GPRESSAVG: 4049000 17.1094 11.8008 12.3309 11.2116 11.6486 3.96936 11.4117 4.18413 -30.9612 TIMING: 4049000 CPU: 10565, 0.00256887/step Wall: 10565, 0.00256887/step, 4.24648 hours remaining, 211.769531 MB of memory in use. ENERGY: 4049000 622.0535 1797.3859 1754.7812 100.2760 -212713.7478 18355.0059 0.0000 0.0000 34330.7727 -155753.4727 297.7343 -190084.2453 -155662.2465 298.5257 -28.1254 4.2874 561602.8698 -0.7332 -0.7344 PRESSURE: 4050000 -266.335 -87.8689 -170.662 -87.87 -217.831 125.291 -170.662 125.291 -209.089 GPRESSURE: 4050000 -141.162 -180.281 -179.971 2.3442 -229.216 189.183 -103.01 81.2778 -215.929 PRESSAVG: 4050000 3.44723 8.44764 -28.5386 8.44761 -8.71452 -14.829 -28.5386 -14.829 -13.5716 GPRESSAVG: 4050000 3.26815 8.20752 -29.2183 8.92304 -8.68965 -14.6125 -28.362 -14.6819 -13.6155 TIMING: 4050000 CPU: 10567.6, 0.00256075/step Wall: 10567.6, 0.00256075/step, 4.23235 hours remaining, 211.972656 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: 4050000 593.8001 1769.9499 1733.9431 93.9304 -212268.6154 17894.8615 0.0000 0.0000 34571.5650 -155610.5655 299.8225 -190182.1304 -155514.3190 298.4047 -231.0851 -195.4359 561684.8209 -6.2796 -6.3457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4050000 WRITING COORDINATES TO DCD FILE MD.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 -205.033 88.6452 -74.533 88.6444 55.68 33.3131 -74.5333 33.3141 -129.292 GPRESSURE: 4051000 -124.476 45.5705 -80.1344 93.971 47.063 -129.701 -125.355 113.88 -114.045 PRESSAVG: 4051000 10.5368 -18.4774 -9.03128 -18.4774 0.270301 -6.84086 -9.03128 -6.84083 7.21344 GPRESSAVG: 4051000 10.8967 -18.2279 -9.21185 -18.5713 0.0916553 -6.68908 -8.77872 -6.89079 6.89324 TIMING: 4051000 CPU: 10570.2, 0.00259911/step Wall: 10570.2, 0.00259911/step, 4.29503 hours remaining, 211.972656 MB of memory in use. ENERGY: 4051000 598.6587 1782.7814 1738.7676 98.2258 -212058.9964 18076.5475 0.0000 0.0000 34756.1536 -155007.8619 301.4234 -189764.0155 -154915.9598 299.4046 -92.8816 -63.8193 562572.0572 6.0068 5.9605 PRESSURE: 4052000 -207.038 3.36575 156.634 3.36687 -216.331 8.47391 156.634 8.47475 -204.554 GPRESSURE: 4052000 -175.967 -135.537 114.194 66.9874 -186.04 -27.3142 52.7098 60.3576 -171.379 PRESSAVG: 4052000 6.89816 12.7417 10.111 12.7418 5.36611 -6.6941 10.111 -6.69413 -0.671725 GPRESSAVG: 4052000 6.69328 12.6347 10.3649 12.9025 5.44202 -7.14831 9.64469 -6.56228 -0.338174 TIMING: 4052000 CPU: 10572.8, 0.00256527/step Wall: 10572.8, 0.00256527/step, 4.23839 hours remaining, 211.972656 MB of memory in use. ENERGY: 4052000 629.2158 1798.0018 1754.4751 98.0546 -212168.5669 18106.9422 0.0000 0.0000 34390.1091 -155391.7683 298.2489 -189781.8774 -155299.4556 299.3529 -209.3076 -177.7952 562044.5939 3.8642 3.9324 LDB: ============= START OF LOAD BALANCING ============== 10576.8 LDB: ============== END OF LOAD BALANCING =============== 10576.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10576.8 LDB: ============= START OF LOAD BALANCING ============== 10577.1 LDB: Largest compute 5841 load 0.024830 is 20.8% of average load 0.119166 LDB: Average compute 0.001346 is 1.1% of average load 0.119166 LDB: TIME 10577.1 LOAD: AVG 0.119166 MAX 0.158586 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.059 MB LDB: TIME 10577.1 LOAD: AVG 0.119166 MAX 0.158586 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.129 MB LDB: TIME 10577.1 LOAD: AVG 0.119166 MAX 0.158586 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10577.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10577.1 PRESSURE: 4053000 -181.572 17.4117 -121.117 17.4129 -330.927 60.83 -121.116 60.8307 -492.247 GPRESSURE: 4053000 -164.574 13.985 -158.584 1.20834 -321.436 69.615 -80.5126 43.2511 -431.119 PRESSAVG: 4053000 -1.4792 -0.915446 -4.83811 -0.915445 9.07067 -4.86294 -4.83813 -4.86297 -3.88116 GPRESSAVG: 4053000 -1.51904 -0.695827 -4.87805 -1.29286 8.95721 -4.73174 -4.90122 -5.23274 -3.59046 TIMING: 4053000 CPU: 10575.3, 0.00257103/step Wall: 10575.3, 0.00257103/step, 4.24719 hours remaining, 211.312500 MB of memory in use. ENERGY: 4053000 622.0443 1777.8502 1751.1594 101.0992 -211966.3419 17772.4872 0.0000 0.0000 34572.9085 -155368.7931 299.8342 -189941.7016 -155284.9945 298.5973 -334.9155 -305.7096 561497.5634 1.2368 1.2826 PRESSURE: 4054000 -142.806 23.3217 -42.7317 23.3222 55.1337 166.182 -42.7309 166.184 -19.9075 GPRESSURE: 4054000 -102.757 67.4018 -71.603 51.4065 68.4279 126.52 -35.7185 199.168 26.2491 PRESSAVG: 4054000 -8.21194 -6.48686 -7.26504 -6.48686 37.0395 13.5897 -7.26506 13.5898 -14.7416 GPRESSAVG: 4054000 -8.29435 -6.74204 -7.44692 -6.41137 37.3965 13.5781 -6.86656 13.551 -14.5913 TIMING: 4054000 CPU: 10577.9, 0.00256066/step Wall: 10577.9, 0.00256066/step, 4.22936 hours remaining, 211.382812 MB of memory in use. ENERGY: 4054000 626.3559 1774.1758 1756.4967 102.0090 -212408.4144 18190.0294 0.0000 0.0000 34390.8860 -155568.4615 298.2556 -189959.3475 -155477.5105 298.8219 -35.8601 -2.6932 560299.5460 4.6953 4.8369 WRITING COORDINATES TO DCD FILE MD.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: 4055000 63.1054 -54.2213 18.5716 -54.2207 131.102 -116.529 18.5719 -116.527 152.687 GPRESSURE: 4055000 107.195 -106.631 -43.6178 -26.0621 161.637 -126.021 -14.856 -89.0736 173.366 PRESSAVG: 4055000 -39.3457 0.359162 -25.9279 0.359167 19.2255 -13.7132 -25.9279 -13.7132 28.6155 GPRESSAVG: 4055000 -39.1074 0.202662 -25.7405 0.267984 19.1469 -13.961 -26.0869 -13.7635 28.6445 TIMING: 4055000 CPU: 10580.5, 0.00257767/step Wall: 10580.5, 0.00257767/step, 4.25673 hours remaining, 211.507812 MB of memory in use. ENERGY: 4055000 594.1993 1878.9406 1746.7569 101.5192 -212354.4125 18414.2432 0.0000 0.0000 34484.4905 -155134.2629 299.0674 -189618.7534 -155042.2835 299.0091 115.6312 147.3992 562077.4220 2.8318 2.8947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4055000 PRESSURE: 4056000 140.094 25.3779 -87.2338 25.3776 -124.32 33.9409 -87.2348 33.939 -59.6551 GPRESSURE: 4056000 152.427 25.4768 -109.51 -21.1901 -43.0727 -74.0026 -39.1295 15.4305 -66.3628 PRESSAVG: 4056000 8.17615 21.4837 20.0999 21.4837 -9.1745 -13.2775 20.1 -13.2776 1.24744 GPRESSAVG: 4056000 8.08127 21.7413 19.9185 21.5799 -9.08952 -13.1128 19.8244 -13.499 1.39915 TIMING: 4056000 CPU: 10583.1, 0.00257389/step Wall: 10583.1, 0.00257389/step, 4.24977 hours remaining, 211.507812 MB of memory in use. ENERGY: 4056000 623.6493 1832.8022 1737.8548 94.3359 -211916.3008 18032.9544 0.0000 0.0000 34758.4855 -154836.2187 301.4436 -189594.7042 -154738.4498 300.0221 -14.6271 14.3305 563215.4522 0.0830 0.1303 LDB: ============= START OF LOAD BALANCING ============== 10587.1 LDB: ============== END OF LOAD BALANCING =============== 10587.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10587.1 LDB: ============= START OF LOAD BALANCING ============== 10587.4 LDB: Largest compute 5841 load 0.026243 is 22.0% of average load 0.119184 LDB: Average compute 0.001347 is 1.1% of average load 0.119184 LDB: TIME 10587.4 LOAD: AVG 0.119184 MAX 0.15892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.344 MB LDB: TIME 10587.4 LOAD: AVG 0.119184 MAX 0.15892 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.348 MB LDB: TIME 10587.4 LOAD: AVG 0.119184 MAX 0.15892 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.348 MB LDB: ============== END OF LOAD BALANCING =============== 10587.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10587.4 PRESSURE: 4057000 -326.293 156.158 30.9817 156.158 -264.772 105.298 30.9827 105.298 -328.219 GPRESSURE: 4057000 -289.762 81.2413 27.1572 103.799 -223.313 150.259 93.2733 38.0894 -300.395 PRESSAVG: 4057000 13.4968 11.4917 14.0432 11.4917 -20.288 -23.3333 14.0432 -23.3333 -9.84172 GPRESSAVG: 4057000 13.8433 10.8856 14.1113 11.6575 -20.5484 -23.5598 14.3164 -23.4782 -9.70713 TIMING: 4057000 CPU: 10585.6, 0.00257805/step Wall: 10585.6, 0.00257805/step, 4.25593 hours remaining, 212.976562 MB of memory in use. ENERGY: 4057000 603.3819 1803.8596 1702.2499 106.6027 -211981.7653 18053.2956 0.0000 0.0000 34458.9929 -155253.3826 298.8463 -189712.3755 -155160.9164 299.5758 -306.4276 -271.1567 565029.6225 -5.5443 -5.4707 PRESSURE: 4058000 -36.3211 -50.75 -129.95 -50.7502 -14.163 -3.57442 -129.951 -3.5737 -290.942 GPRESSURE: 4058000 17.7326 -87.9156 -97.1428 37.6778 13.4776 -9.56165 -109.201 -2.30359 -271.117 PRESSAVG: 4058000 1.96593 7.78857 5.19795 7.78855 25.5057 1.33443 5.19791 1.33439 -25.9152 GPRESSAVG: 4058000 2.12947 8.17296 5.30002 7.82776 25.2786 1.44944 5.47613 1.79571 -25.9151 TIMING: 4058000 CPU: 10588.2, 0.00256632/step Wall: 10588.2, 0.00256632/step, 4.23585 hours remaining, 213.175781 MB of memory in use. ENERGY: 4058000 584.3149 1776.9923 1743.4945 110.3592 -212383.3146 18257.6581 0.0000 0.0000 34288.2184 -155622.2770 297.3652 -189910.4954 -155527.6766 298.9912 -113.8088 -79.9690 562811.5294 0.5188 0.4976 PRESSURE: 4059000 -208.455 -110.806 25.3066 -110.805 -87.3367 128.42 25.3067 128.418 -106.091 GPRESSURE: 4059000 -159.984 -72.7519 44.514 -44.6621 -90.6526 -0.621108 40.9768 58.9826 -50.531 PRESSAVG: 4059000 7.75552 -16.5677 -16.7145 -16.5677 17.8019 0.782697 -16.7145 0.782647 -33.3689 GPRESSAVG: 4059000 7.32184 -16.5155 -16.765 -16.355 18.0158 0.866618 -16.8133 0.408287 -33.4029 TIMING: 4059000 CPU: 10590.8, 0.00256477/step Wall: 10590.8, 0.00256477/step, 4.23258 hours remaining, 213.175781 MB of memory in use. ENERGY: 4059000 605.4148 1775.1452 1715.0306 107.7027 -211878.3917 17996.2479 0.0000 0.0000 34592.2537 -155086.5967 300.0020 -189678.8504 -154993.2908 299.0189 -133.9611 -100.3892 563008.3888 -2.6038 -2.6884 PRESSURE: 4060000 193.21 -27.9041 -16.5839 -27.9049 161.252 -105.307 -16.585 -105.308 178.953 GPRESSURE: 4060000 228.7 -157.023 -90.0883 98.7907 222.917 -164.246 64.8907 -102.122 190.462 PRESSAVG: 4060000 -23.2348 -25.8962 11.8819 -25.8962 20.8118 -11.0311 11.882 -11.0311 9.45289 GPRESSAVG: 4060000 -22.9219 -25.5241 11.9228 -26.1954 20.6439 -11.1217 11.7466 -11.0223 9.46077 TIMING: 4060000 CPU: 10593.3, 0.00256219/step Wall: 10593.3, 0.00256219/step, 4.22762 hours remaining, 213.175781 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: 4060000 604.8977 1792.8722 1745.4483 99.9780 -212452.9565 18455.8655 0.0000 0.0000 34672.9653 -155080.9294 300.7019 -189753.8947 -154985.4699 299.8789 177.8050 214.0263 561826.9038 2.3433 2.3942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4060000 WRITING COORDINATES TO DCD FILE MD.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 ============== 10597.6 LDB: ============== END OF LOAD BALANCING =============== 10597.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10597.6 LDB: ============= START OF LOAD BALANCING ============== 10597.8 LDB: Largest compute 5841 load 0.024501 is 20.6% of average load 0.119145 LDB: Average compute 0.001342 is 1.1% of average load 0.119145 LDB: TIME 10597.8 LOAD: AVG 0.119145 MAX 0.156686 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.762 MB LDB: TIME 10597.8 LOAD: AVG 0.119145 MAX 0.156686 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.965 MB LDB: TIME 10597.8 LOAD: AVG 0.119145 MAX 0.156686 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.965 MB LDB: ============== END OF LOAD BALANCING =============== 10597.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10597.8 PRESSURE: 4061000 -122.669 114.753 -171.13 114.753 -128.806 83.8965 -171.13 83.8966 -254.476 GPRESSURE: 4061000 -68.3867 62.8718 -75.9526 107.183 -90.301 94.0734 -152.296 29.3599 -235.848 PRESSAVG: 4061000 -33.5344 -13.723 15.6605 -13.723 37.56 -5.69057 15.6605 -5.69059 10.0654 GPRESSAVG: 4061000 -33.5657 -13.8061 15.6484 -13.5811 37.2991 -5.2668 15.3716 -5.33438 10.3055 TIMING: 4061000 CPU: 10596.1, 0.00276534/step Wall: 10596.1, 0.00276534/step, 4.56204 hours remaining, 212.140625 MB of memory in use. ENERGY: 4061000 597.2686 1791.2618 1748.8651 103.6681 -211759.0715 17797.1698 0.0000 0.0000 34702.6214 -155018.2166 300.9591 -189720.8381 -154915.9738 300.2750 -168.6504 -131.5120 561676.4257 4.6970 4.6796 PRESSURE: 4062000 34.0377 36.328 80.3796 36.3286 -102.311 -92.2242 80.3808 -92.2248 47.5625 GPRESSURE: 4062000 73.2554 3.37986 50.8008 128.708 -29.3416 -202.224 34.6402 -47.5249 50.9895 PRESSAVG: 4062000 18.2985 9.26076 -1.96526 9.26073 16.595 -10.3148 -1.96523 -10.3149 -29.2613 GPRESSAVG: 4062000 18.0951 9.37633 -1.39838 9.30494 16.9667 -10.2069 -2.01372 -10.5733 -29.3473 TIMING: 4062000 CPU: 10598.6, 0.0025509/step Wall: 10598.6, 0.0025509/step, 4.20756 hours remaining, 212.210938 MB of memory in use. ENERGY: 4062000 608.7213 1813.3870 1714.1029 99.6204 -212293.9015 18308.4416 0.0000 0.0000 34456.4395 -155293.1887 298.8241 -189749.6282 -155200.2160 299.3060 -6.9035 31.6345 562488.6026 1.8774 1.9048 PRESSURE: 4063000 -185.688 -67.225 135.269 -67.2247 279.751 116.77 135.268 116.771 111.937 GPRESSURE: 4063000 -130.774 -72.5384 145.943 -145.392 281.3 146.394 170.054 111.486 166.634 PRESSAVG: 4063000 -22.2406 -17.5918 15.0616 -17.5918 15.3916 15.3752 15.0616 15.3751 -2.94579 GPRESSAVG: 4063000 -22.1493 -17.5874 14.95 -17.7405 15.3445 15.7916 15.0764 14.9059 -2.90768 TIMING: 4063000 CPU: 10601.2, 0.00255986/step Wall: 10601.2, 0.00255986/step, 4.22164 hours remaining, 212.210938 MB of memory in use. ENERGY: 4063000 578.6087 1772.5609 1715.9600 107.3226 -212058.8850 18243.0966 0.0000 0.0000 34639.2226 -155002.1135 300.4093 -189641.3361 -154909.8944 299.5214 68.6667 105.7201 561153.7097 -3.2649 -3.2375 PRESSURE: 4064000 82.0273 -32.9558 -39.9807 -32.9562 -37.116 -96.0137 -39.9816 -96.0146 -269.526 GPRESSURE: 4064000 103.504 -33.7886 -38.4745 -31.0843 -39.5834 -17.6894 -56.9646 -212.131 -196.108 PRESSAVG: 4064000 0.608034 1.42476 16.123 1.42477 21.9974 -25.9346 16.1229 -25.9346 -26.6808 GPRESSAVG: 4064000 0.40192 1.08906 15.6673 1.72255 22.2443 -26.8187 16.1822 -25.5938 -26.6084 TIMING: 4064000 CPU: 10603.8, 0.00256653/step Wall: 10603.8, 0.00256653/step, 4.23192 hours remaining, 212.210938 MB of memory in use. ENERGY: 4064000 601.5069 1764.3038 1708.0437 94.9811 -212119.3905 18213.8219 0.0000 0.0000 34633.9708 -155102.7624 300.3638 -189736.7332 -155001.7382 299.7602 -74.8716 -44.0626 562998.9226 -1.3584 -1.3207 LDB: ============= START OF LOAD BALANCING ============== 10607.8 LDB: ============== END OF LOAD BALANCING =============== 10607.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10607.8 LDB: ============= START OF LOAD BALANCING ============== 10608.1 LDB: Largest compute 5841 load 0.023949 is 20.1% of average load 0.119153 LDB: Average compute 0.001338 is 1.1% of average load 0.119153 LDB: TIME 10608.1 LOAD: AVG 0.119153 MAX 0.158427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.035 MB LDB: TIME 10608.1 LOAD: AVG 0.119153 MAX 0.158427 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.109 MB LDB: TIME 10608.1 LOAD: AVG 0.119153 MAX 0.158427 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10608.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10608.1 PRESSURE: 4065000 -138.958 -172.795 -71.9914 -172.795 -87.4333 -93.1064 -71.9923 -93.1072 -327.12 GPRESSURE: 4065000 -130.462 -127.422 36.4774 -96.9348 -90.5748 -153.553 -111.603 -107.519 -228.611 PRESSAVG: 4065000 -20.3832 15.5298 -2.07137 15.5298 5.02825 -3.68039 -2.07131 -3.68036 8.09283 GPRESSAVG: 4065000 -20.2188 15.9425 -1.72442 15.5103 5.16632 -3.11452 -2.35755 -3.77667 8.15947 TIMING: 4065000 CPU: 10606.4, 0.00258007/step Wall: 10606.4, 0.00258007/step, 4.25353 hours remaining, 212.210938 MB of memory in use. ENERGY: 4065000 613.5700 1753.9196 1712.3376 102.9016 -212126.9276 18027.8910 0.0000 0.0000 34559.8303 -155356.4775 299.7208 -189916.3077 -155263.1044 299.1739 -184.5036 -149.8827 561716.6108 -2.4207 -2.2977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4065000 WRITING COORDINATES TO DCD FILE MD.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 142.7 39.332 1.60729 39.3322 -290.025 -21.5022 1.6068 -21.5013 -25.1502 GPRESSURE: 4066000 165.765 -24.1667 9.70707 107.692 -209.84 -103.555 44.4703 -27.336 -30.0079 PRESSAVG: 4066000 -3.31764 16.8553 -16.3751 16.8553 24.8124 -13.9284 -16.3751 -13.9285 -30.9726 GPRESSAVG: 4066000 -3.33101 16.6675 -16.5987 16.8601 24.6026 -14.1266 -15.9162 -14.0053 -31.1106 TIMING: 4066000 CPU: 10608.9, 0.00259861/step Wall: 10608.9, 0.00259861/step, 4.28337 hours remaining, 212.410156 MB of memory in use. ENERGY: 4066000 599.2619 1771.2458 1769.0947 96.9487 -212667.7425 18211.0491 0.0000 0.0000 34624.3084 -155595.8340 300.2800 -190220.1423 -155506.5886 298.2307 -57.4917 -24.6944 560315.6131 -3.1593 -3.2797 PRESSURE: 4067000 17.5954 163.676 -57.4309 163.676 -3.37845 140.68 -57.4306 140.68 -228.29 GPRESSURE: 4067000 46.5991 163.791 19.6587 175.488 15.8446 144.691 -113.183 120.508 -177.872 PRESSAVG: 4067000 35.8876 -12.3808 9.5341 -12.3808 -0.851567 33.5158 9.53407 33.5157 -16.6377 GPRESSAVG: 4067000 35.5203 -12.1564 9.51825 -12.3412 -0.76285 33.1899 9.44765 33.751 -16.3445 TIMING: 4067000 CPU: 10611.5, 0.00254752/step Wall: 10611.5, 0.00254752/step, 4.19846 hours remaining, 212.410156 MB of memory in use. ENERGY: 4067000 627.2992 1778.0254 1767.4354 108.0940 -212104.9130 18116.4901 0.0000 0.0000 34612.3790 -155095.1898 300.1765 -189707.5688 -155005.1156 299.9250 -71.3576 -38.4762 561287.1849 6.1328 6.1376 PRESSURE: 4068000 -382.373 -45.1763 161.993 -45.1758 -273.948 94.4793 161.994 94.4804 -260.467 GPRESSURE: 4068000 -332.515 -71.4028 192.208 -110.43 -237.866 95.005 53.368 40.1006 -262.297 PRESSAVG: 4068000 22.7658 -17.2113 -12.1259 -17.2113 51.0955 15.9119 -12.1258 15.9118 -72.0096 GPRESSAVG: 4068000 23.164 -17.0985 -11.7573 -17.2745 51.0702 15.7798 -12.3039 16.0627 -72.3413 TIMING: 4068000 CPU: 10614.1, 0.00256161/step Wall: 10614.1, 0.00256161/step, 4.22097 hours remaining, 212.410156 MB of memory in use. ENERGY: 4068000 630.5499 1791.6431 1741.6304 99.7270 -211671.4689 17861.7324 0.0000 0.0000 34567.4008 -154978.7852 299.7864 -189546.1860 -154882.3156 300.0687 -305.5960 -277.5594 563217.0368 0.6172 0.6310 LDB: ============= START OF LOAD BALANCING ============== 10618.1 LDB: ============== END OF LOAD BALANCING =============== 10618.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10618.1 LDB: ============= START OF LOAD BALANCING ============== 10618.4 LDB: Largest compute 5841 load 0.022442 is 18.8% of average load 0.119190 LDB: Average compute 0.001340 is 1.1% of average load 0.119190 LDB: TIME 10618.4 LOAD: AVG 0.11919 MAX 0.161874 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.285 MB LDB: TIME 10618.4 LOAD: AVG 0.11919 MAX 0.161874 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.492 MB LDB: TIME 10618.4 LOAD: AVG 0.11919 MAX 0.161874 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10618.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10618.4 PRESSURE: 4069000 -122.037 216.288 -83.5908 216.287 -129.918 -178.648 -83.5907 -178.649 -115.471 GPRESSURE: 4069000 -121.942 246.237 -85.365 59.7003 -71.3885 -208.02 -121.785 -209.049 -85.5678 PRESSAVG: 4069000 -2.20291 -11.3534 14.2038 -11.3534 -6.09264 1.94911 14.2038 1.94911 2.85605 GPRESSAVG: 4069000 -2.22073 -11.1245 14.1505 -11.7037 -6.09659 2.43038 13.8925 1.9221 2.86348 TIMING: 4069000 CPU: 10616.6, 0.00258887/step Wall: 10616.6, 0.00258887/step, 4.26517 hours remaining, 210.546875 MB of memory in use. ENERGY: 4069000 595.8433 1813.3380 1761.8394 88.9248 -212150.4981 18160.1926 0.0000 0.0000 34631.3815 -155098.9785 300.3413 -189730.3600 -155013.8707 299.7206 -122.4754 -92.9661 562862.4776 -1.8132 -1.8179 PRESSURE: 4070000 -277.195 -32.0925 233.151 -32.0933 -216.16 31.0002 233.151 31.0018 -249.591 GPRESSURE: 4070000 -301.704 43.3018 178.662 -77.5737 -139.465 19.9842 239.799 94.5909 -199.879 PRESSAVG: 4070000 -4.60417 -14.8033 6.43182 -14.8033 -2.71954 14.0079 6.43182 14.0079 13.2798 GPRESSAVG: 4070000 -4.44532 -15.0349 6.39474 -14.8484 -2.96715 14.192 6.56005 13.7356 13.1095 TIMING: 4070000 CPU: 10619.2, 0.00256831/step Wall: 10619.2, 0.00256831/step, 4.23058 hours remaining, 210.546875 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: 4070000 606.2915 1692.9130 1719.8502 108.6927 -211913.6921 17885.3272 0.0000 0.0000 34457.9472 -155442.6703 298.8372 -189900.6175 -155346.2037 299.4440 -247.6485 -213.6826 562520.1484 1.9854 1.8990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4070000 WRITING COORDINATES TO DCD FILE MD.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 -78.42 -169.857 -219.8 -169.857 -156.175 149.653 -219.799 149.653 91.371 GPRESSURE: 4071000 -84.726 -164.326 -284.096 -202.154 -109.045 120.848 -236.865 144.023 148.322 PRESSAVG: 4071000 -22.5621 1.07882 -2.57945 1.07886 34.3103 19.3897 -2.57945 19.3897 -5.67571 GPRESSAVG: 4071000 -22.7137 0.701273 -2.60527 1.85228 34.4699 18.7427 -2.15723 19.2721 -5.73432 TIMING: 4071000 CPU: 10621.8, 0.00258437/step Wall: 10621.8, 0.00258437/step, 4.25632 hours remaining, 210.671875 MB of memory in use. ENERGY: 4071000 584.5208 1751.9152 1734.7271 104.6920 -212313.2724 18276.9526 0.0000 0.0000 34402.9539 -155457.5108 298.3603 -189860.4646 -155360.1386 298.8424 -47.7413 -15.1497 560619.9273 2.0242 2.0073 PRESSURE: 4072000 234.47 68.8803 -34.1909 68.8803 -228.753 -53.0517 -34.1912 -53.0515 192.522 GPRESSURE: 4072000 234.969 49.5246 -57.1113 71.556 -123.359 -29.2533 -0.575547 -93.922 188.598 PRESSAVG: 4072000 -5.66417 31.257 -38.04 31.257 -3.93054 6.28073 -38.04 6.28072 3.69377 GPRESSAVG: 4072000 -5.70611 31.651 -38.3865 31.4317 -3.80849 6.42296 -38.06 6.397 3.78733 TIMING: 4072000 CPU: 10624.4, 0.00256877/step Wall: 10624.4, 0.00256877/step, 4.2299 hours remaining, 210.671875 MB of memory in use. ENERGY: 4072000 604.9059 1743.6009 1752.4654 102.9238 -212483.4823 18314.2490 0.0000 0.0000 34440.2995 -155525.0377 298.6841 -189965.3373 -155428.3633 298.7814 66.0797 100.0694 559320.9564 -1.9670 -1.9091 LDB: ============= START OF LOAD BALANCING ============== 10628.4 LDB: ============== END OF LOAD BALANCING =============== 10628.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10628.4 LDB: ============= START OF LOAD BALANCING ============== 10628.7 LDB: Largest compute 5841 load 0.023375 is 19.6% of average load 0.119220 LDB: Average compute 0.001346 is 1.1% of average load 0.119220 LDB: TIME 10628.7 LOAD: AVG 0.11922 MAX 0.158828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.809 MB LDB: TIME 10628.7 LOAD: AVG 0.11922 MAX 0.158828 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.812 MB LDB: TIME 10628.7 LOAD: AVG 0.11922 MAX 0.158828 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.812 MB LDB: ============== END OF LOAD BALANCING =============== 10628.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10628.7 PRESSURE: 4073000 139.937 -67.2524 -9.64731 -67.2535 138.165 -153.143 -9.64714 -153.143 -32.5835 GPRESSURE: 4073000 179.116 -42.845 32.9825 -1.6457 166.097 -194.306 -12.896 -156.215 2.9581 PRESSAVG: 4073000 24.6127 22.0571 -18.8563 22.0571 -13.6559 -15.7635 -18.8563 -15.7636 -2.5766 GPRESSAVG: 4073000 24.3965 22.3101 -18.718 21.6237 -13.576 -15.1253 -18.859 -16.1804 -2.5708 TIMING: 4073000 CPU: 10626.9, 0.00256742/step Wall: 10626.9, 0.00256742/step, 4.22698 hours remaining, 212.027344 MB of memory in use. ENERGY: 4073000 600.8143 1827.5596 1769.3516 99.9730 -212724.4342 18386.4076 0.0000 0.0000 34585.8047 -155454.5234 299.9460 -190040.3280 -155370.5473 298.8357 81.8395 116.0569 559141.0892 2.7934 2.7499 PRESSURE: 4074000 -293.735 -48.072 25.4252 -48.0719 -241.059 -26.4208 25.4252 -26.4202 100.909 GPRESSURE: 4074000 -276.42 -36.5442 59.3556 -68.6845 -115.983 -78.0435 42.7871 50.7941 58.0268 PRESSAVG: 4074000 -16.4931 -14.1446 -7.57544 -14.1446 25.9297 19.3936 -7.57542 19.3935 -15.6346 GPRESSAVG: 4074000 -16.2438 -14.1712 -7.44536 -13.7174 25.7578 18.9352 -7.85932 19.3861 -15.6844 TIMING: 4074000 CPU: 10629.5, 0.00256254/step Wall: 10629.5, 0.00256254/step, 4.21823 hours remaining, 212.226562 MB of memory in use. ENERGY: 4074000 601.2640 1810.0532 1715.9051 89.2115 -212214.1239 18130.0164 0.0000 0.0000 34573.1934 -155294.4803 299.8367 -189867.6737 -155200.7228 298.6502 -144.6282 -111.4588 562626.1922 -2.0660 -2.0568 WRITING VELOCITIES TO RESTART FILE AT STEP 4075000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4075000 WRITING COORDINATES TO RESTART FILE AT STEP 4075000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4075000 -136.642 119.948 54.3566 119.948 196.359 -238.835 54.3581 -238.837 -7.6814 GPRESSURE: 4075000 -115.552 61.9702 128.883 129.842 220.731 -246.699 8.04434 -232.731 51.3714 PRESSAVG: 4075000 -50.8755 -3.65952 -10.2693 -3.6595 15.1355 -12.4126 -10.2693 -12.4125 25.6866 GPRESSAVG: 4075000 -51.0395 -3.90015 -10.5718 -4.04607 15.4428 -12.5112 -9.65438 -12.8806 25.8404 TIMING: 4075000 CPU: 10632.1, 0.00264302/step Wall: 10632.1, 0.00264302/step, 4.34997 hours remaining, 212.226562 MB of memory in use. ENERGY: 4075000 578.4916 1769.1953 1757.2524 104.2245 -212579.5689 18309.3864 0.0000 0.0000 34503.8458 -155557.1729 299.2352 -190061.0188 -155462.1328 298.4494 17.3451 52.1835 562272.3094 -3.3511 -3.2521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4075000 PRESSURE: 4076000 -126.004 -136.675 -44.867 -136.675 -114.747 -45.6981 -44.8665 -45.6981 258.623 GPRESSURE: 4076000 -157.082 -179.622 -66.9209 -94.3832 -27.5213 58.5409 -22.5199 -159.806 306.207 PRESSAVG: 4076000 -44.3796 -25.1848 11.0476 -25.1848 33.0269 -10.2106 11.0477 -10.2106 -11.3887 GPRESSAVG: 4076000 -44.3049 -25.1087 10.9105 -25.2546 32.6553 -9.83284 10.937 -10.1185 -11.2454 TIMING: 4076000 CPU: 10634.7, 0.0025668/step Wall: 10634.7, 0.0025668/step, 4.22381 hours remaining, 212.226562 MB of memory in use. ENERGY: 4076000 567.1171 1795.3679 1758.1457 89.5531 -212263.7216 18263.5807 0.0000 0.0000 34465.0759 -155324.8812 298.8990 -189789.9571 -155233.3094 298.8021 5.9571 40.5346 560740.4919 -7.5805 -7.6317 LDB: ============= START OF LOAD BALANCING ============== 10638.7 LDB: ============== END OF LOAD BALANCING =============== 10638.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10638.7 LDB: ============= START OF LOAD BALANCING ============== 10639 LDB: Largest compute 5841 load 0.023937 is 20.1% of average load 0.119155 LDB: Average compute 0.001345 is 1.1% of average load 0.119155 LDB: TIME 10639 LOAD: AVG 0.119155 MAX 0.157629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.641 MB LDB: TIME 10639 LOAD: AVG 0.119155 MAX 0.157629 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.844 MB LDB: TIME 10639 LOAD: AVG 0.119155 MAX 0.157629 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.844 MB LDB: ============== END OF LOAD BALANCING =============== 10639 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10639 PRESSURE: 4077000 -80.5783 -72.0609 14.3431 -72.0601 -348.129 -100.538 14.3436 -100.54 -67.5622 GPRESSURE: 4077000 -21.51 -78.8796 -35.5595 -50.4056 -326.837 -71.1041 -22.0568 -29.8329 -49.3852 PRESSAVG: 4077000 -4.88351 30.3163 11.6578 30.3163 -3.20624 4.08357 11.6578 4.08356 15.3896 GPRESSAVG: 4077000 -4.91569 30.1753 11.8351 30.6924 -3.15645 3.61147 11.1913 4.84752 15.2818 TIMING: 4077000 CPU: 10637.3, 0.00257193/step Wall: 10637.3, 0.00257193/step, 4.23155 hours remaining, 213.437500 MB of memory in use. ENERGY: 4077000 608.6740 1829.8675 1734.1737 98.0201 -212291.2171 18161.8163 0.0000 0.0000 34240.9540 -155617.7114 296.9553 -189858.6654 -155524.1644 299.0419 -165.4233 -132.5775 561535.9559 2.4333 2.4032 PRESSURE: 4078000 130.345 150.414 56.6404 150.414 -13.4543 68.6286 56.6406 68.6293 -151.22 GPRESSURE: 4078000 182.166 50.0739 92.2004 137.892 31.3935 51.3595 22.5868 138.045 -144.512 PRESSAVG: 4078000 0.504223 2.24359 -37.5457 2.24359 -32.8992 3.18265 -37.5457 3.18265 38.0115 GPRESSAVG: 4078000 0.809749 2.49112 -37.4584 2.38931 -32.8228 3.44927 -37.1594 2.30989 37.6764 TIMING: 4078000 CPU: 10639.8, 0.00256102/step Wall: 10639.8, 0.00256102/step, 4.21288 hours remaining, 213.640625 MB of memory in use. ENERGY: 4078000 632.7690 1755.5008 1745.6284 98.7083 -212837.2543 18374.4722 0.0000 0.0000 34560.9275 -155669.2481 299.7303 -190230.1756 -155582.8540 298.8086 -11.4431 23.0159 561314.2454 1.8722 1.8878 PRESSURE: 4079000 -93.0083 74.751 -106.623 74.7512 178.207 -133.226 -106.623 -133.227 14.1375 GPRESSURE: 4079000 -66.4834 106.129 -96.6379 101.11 233.8 -164.006 -99.0364 -157.546 30.0832 PRESSAVG: 4079000 -0.873024 -19.9565 9.21855 -19.9565 -19.5478 20.691 9.21853 20.691 27.0233 GPRESSAVG: 4079000 -0.905045 -19.5564 9.57185 -20.484 -19.5284 20.1112 9.03927 21.2655 27.0996 TIMING: 4079000 CPU: 10642.4, 0.00255581/step Wall: 10642.4, 0.00255581/step, 4.20359 hours remaining, 213.640625 MB of memory in use. ENERGY: 4079000 600.9915 1745.3598 1753.4099 117.4493 -212744.9068 18352.8071 0.0000 0.0000 34586.7399 -155588.1493 299.9541 -190174.8893 -155489.4248 298.6302 33.1122 65.7999 560906.2146 2.2008 2.2220 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4080000 WRITING COORDINATES TO RESTART FILE AT STEP 4080000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4080000 -149.397 -13.6509 -137.258 -13.649 -124.216 43.6115 -137.258 43.6094 -79.0041 GPRESSURE: 4080000 -129.166 11.5437 -147.825 -24.6141 -98.8314 -5.23854 -159.161 145.747 -20.321 PRESSAVG: 4080000 -13.0273 -14.6334 9.79669 -14.6334 -8.54407 -24.9279 9.79673 -24.9279 16.6242 GPRESSAVG: 4080000 -13.115 -14.8505 9.47631 -14.1429 -8.6224 -25.0981 9.72058 -24.7614 16.9182 TIMING: 4080000 CPU: 10645, 0.00257796/step Wall: 10645, 0.00257796/step, 4.23931 hours remaining, 213.640625 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: 4080000 550.9833 1754.1079 1767.7908 106.5385 -212237.6262 18069.9952 0.0000 0.0000 34389.1951 -155599.0154 298.2409 -189988.2105 -155512.8026 299.1259 -117.5389 -82.7727 561216.9660 -1.6491 -1.6064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4080000 WRITING VELOCITIES TO RESTART FILE AT STEP 4080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10649 LDB: ============== END OF LOAD BALANCING =============== 10649 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10649 LDB: ============= START OF LOAD BALANCING ============== 10649.3 LDB: Largest compute 5841 load 0.023989 is 20.1% of average load 0.119173 LDB: Average compute 0.001346 is 1.1% of average load 0.119173 LDB: TIME 10649.3 LOAD: AVG 0.119173 MAX 0.157921 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.898 MB LDB: TIME 10649.3 LOAD: AVG 0.119173 MAX 0.157921 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: TIME 10649.3 LOAD: AVG 0.119173 MAX 0.157921 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10649.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10649.3 PRESSURE: 4081000 -39.25 252.723 104.024 252.724 52.783 38.9051 104.024 38.9046 367.208 GPRESSURE: 4081000 3.39006 251.822 78.2841 144.142 98.0618 -16.1064 97.3107 78.9242 370.778 PRESSAVG: 4081000 -16.9781 3.50146 19.4688 3.50145 -45.9998 -1.81465 19.4688 -1.81462 29.6663 GPRESSAVG: 4081000 -16.8754 3.28104 19.4662 3.19929 -45.6563 -1.6106 19.7711 -2.18199 29.4141 TIMING: 4081000 CPU: 10647.6, 0.0025811/step Wall: 10647.6, 0.0025811/step, 4.24376 hours remaining, 210.234375 MB of memory in use. ENERGY: 4081000 605.0489 1765.7027 1751.5380 105.5414 -212220.0164 18426.0370 0.0000 0.0000 34432.9102 -155133.2381 298.6201 -189566.1483 -155038.7611 299.1844 126.9136 157.4098 561960.9435 -11.1039 -11.0392 PRESSURE: 4082000 -31.2387 -221.215 -120.947 -221.215 144.003 -87.6008 -120.945 -87.5996 -38.5253 GPRESSURE: 4082000 25.7716 -156.137 -125.812 -229.089 102.623 -83.5801 -140.454 -44.3822 46.9507 PRESSAVG: 4082000 32.6675 -6.05721 11.211 -6.05718 -31.6082 -28.577 11.211 -28.577 5.38356 GPRESSAVG: 4082000 32.6996 -5.66032 11.4315 -6.16167 -31.6983 -28.5747 11.38 -28.7676 5.32664 TIMING: 4082000 CPU: 10650.1, 0.00256875/step Wall: 10650.1, 0.00256875/step, 4.22274 hours remaining, 210.234375 MB of memory in use. ENERGY: 4082000 571.2838 1790.0595 1745.9123 103.5965 -211923.1655 17983.5177 0.0000 0.0000 34316.1176 -155412.6782 297.6072 -189728.7957 -155324.4793 299.1951 24.7464 58.4484 560723.3904 2.1476 2.1093 PRESSURE: 4083000 5.95528 71.2942 56.2288 71.2941 -198.531 -47.7285 56.2283 -47.729 -101.982 GPRESSURE: 4083000 -12.0614 123.841 14.5989 138.149 -140.019 26.9456 36.0194 -110.856 -40.0342 PRESSAVG: 4083000 -4.8246 0.878988 22.9053 0.879005 -16.1756 13.0224 22.9054 13.0225 18.7692 GPRESSAVG: 4083000 -5.12948 0.652701 23.1362 1.34001 -16.1766 12.9024 22.3886 13.3535 19.0501 TIMING: 4083000 CPU: 10652.7, 0.00256041/step Wall: 10652.7, 0.00256041/step, 4.20832 hours remaining, 210.234375 MB of memory in use. ENERGY: 4083000 583.6999 1790.0333 1774.2483 98.3421 -212608.2515 18274.9796 0.0000 0.0000 34398.8942 -155688.0542 298.3250 -190086.9484 -155594.4033 298.3614 -98.1858 -64.0382 560797.4045 -0.7437 -0.7520 PRESSURE: 4084000 -69.3269 162.628 124.31 162.628 -46.9588 55.1824 124.309 55.182 -36.6843 GPRESSURE: 4084000 24.2988 101.483 150.955 159.243 -16.66 20.6709 156.669 74.954 -63.2874 PRESSAVG: 4084000 -29.9625 27.0429 45.163 27.0429 50.8609 -11.1561 45.163 -11.1562 -14.5238 GPRESSAVG: 4084000 -30.0414 27.1866 45.1573 27.0014 50.9153 -11.8414 45.2628 -11.161 -14.4685 TIMING: 4084000 CPU: 10655.2, 0.00255633/step Wall: 10655.2, 0.00255633/step, 4.2009 hours remaining, 210.234375 MB of memory in use. ENERGY: 4084000 625.0124 1845.2892 1727.5966 96.0317 -212512.8695 18309.1362 0.0000 0.0000 34505.4431 -155404.3601 299.2491 -189909.8033 -155315.6512 299.0744 -50.9900 -18.5495 560748.2900 2.1249 2.1351 LDB: ============= START OF LOAD BALANCING ============== 10659.3 LDB: ============== END OF LOAD BALANCING =============== 10659.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10659.3 LDB: ============= START OF LOAD BALANCING ============== 10659.5 LDB: Largest compute 5841 load 0.023666 is 19.9% of average load 0.119172 LDB: Average compute 0.001343 is 1.1% of average load 0.119172 LDB: TIME 10659.5 LOAD: AVG 0.119172 MAX 0.157591 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 10659.5 LOAD: AVG 0.119172 MAX 0.157591 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.465 MB LDB: TIME 10659.5 LOAD: AVG 0.119172 MAX 0.157591 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10659.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10659.5 PRESSURE: 4085000 -136.906 196.332 -32.4307 196.331 -173.256 114.42 -32.4308 114.42 -159.018 GPRESSURE: 4085000 -97.3306 126.193 -0.23966 231.505 -176.825 -15.4694 -43.0327 127.468 -100.954 PRESSAVG: 4085000 8.31369 16.9005 3.00271 16.9005 17.2533 18.5617 3.00267 18.5616 -28.962 GPRESSAVG: 4085000 8.42455 17.0622 2.5178 16.56 17.2482 18.6298 2.85093 18.5234 -29.1032 TIMING: 4085000 CPU: 10657.8, 0.0025724/step Wall: 10657.8, 0.0025724/step, 4.22659 hours remaining, 210.746094 MB of memory in use. ENERGY: 4085000 639.7634 1804.3478 1741.6409 91.1928 -212273.3033 18056.0938 0.0000 0.0000 34419.5097 -155520.7550 298.5038 -189940.2647 -155429.2792 298.5092 -156.3935 -125.0364 561720.6792 -1.1317 -1.1435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4085000 WRITING COORDINATES TO DCD FILE MD.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 163.369 86.4589 -73.7061 86.4593 9.21597 125.863 -73.7055 125.862 -199.449 GPRESSURE: 4086000 187.307 116.324 -50.0497 139.552 48.9002 157.172 -157.728 170.399 -143.33 PRESSAVG: 4086000 26.3947 -5.28758 -2.9627 -5.28756 -32.5339 16.2536 -2.96269 16.2536 7.67831 GPRESSAVG: 4086000 26.604 -5.48321 -3.27567 -5.3507 -32.4039 16.6551 -2.56747 16.3232 7.66913 TIMING: 4086000 CPU: 10661.2, 0.00342251/step Wall: 10661.2, 0.00342251/step, 5.62242 hours remaining, 210.746094 MB of memory in use. ENERGY: 4086000 620.2126 1708.0914 1705.9989 89.4010 -212243.6964 18091.6437 0.0000 0.0000 34407.8847 -155620.4640 298.4030 -190028.3488 -155523.4277 298.5700 -8.9545 30.9589 558856.1867 0.5131 0.6231 PRESSURE: 4087000 53.0537 128.379 -125.439 128.379 -26.769 11.0344 -125.438 11.0345 -197.948 GPRESSURE: 4087000 70.1853 112.001 -82.1062 126.206 22.5132 43.6362 -68.6765 18.1548 -166.691 PRESSAVG: 4087000 1.32732 -7.11555 -3.64172 -7.11559 18.3851 -19.9717 -3.64166 -19.9716 -34.7637 GPRESSAVG: 4087000 1.43771 -7.32488 -3.48283 -7.07909 18.3164 -20.2644 -3.51562 -20.2912 -34.7267 TIMING: 4087000 CPU: 10663.8, 0.00256132/step Wall: 10663.8, 0.00256132/step, 4.20697 hours remaining, 210.746094 MB of memory in use. ENERGY: 4087000 571.8199 1811.5238 1747.8665 98.8515 -212055.3454 18052.0589 0.0000 0.0000 34385.6383 -155387.5865 298.2101 -189773.2248 -155297.0700 298.8944 -57.2213 -24.6642 562163.2625 -5.0171 -4.9909 PRESSURE: 4088000 -32.1001 4.05621 54.9382 4.05673 278.777 150.744 54.9395 150.745 39.6576 GPRESSURE: 4088000 0.272674 -40.0274 -20.6383 103.806 291.542 125.029 88.9493 133.387 93.6731 PRESSAVG: 4088000 9.64672 -1.45707 -1.32328 -1.45703 25.2637 -14.2315 -1.32325 -14.2315 -47.222 GPRESSAVG: 4088000 9.48813 -1.18834 -1.3605 -1.28816 25.0996 -13.6823 -1.38495 -14.2504 -47.0473 TIMING: 4088000 CPU: 10666.4, 0.00256234/step Wall: 10666.4, 0.00256234/step, 4.20793 hours remaining, 210.746094 MB of memory in use. ENERGY: 4088000 589.7503 1803.7079 1730.3152 107.0681 -212569.4517 18345.8292 0.0000 0.0000 34583.5888 -155409.1923 299.9268 -189992.7811 -155321.0692 299.1995 95.4449 128.4961 561444.4027 -4.1039 -4.1532 LDB: ============= START OF LOAD BALANCING ============== 10670.4 LDB: ============== END OF LOAD BALANCING =============== 10670.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10670.4 LDB: ============= START OF LOAD BALANCING ============== 10670.7 LDB: Largest compute 5841 load 0.024760 is 20.8% of average load 0.119199 LDB: Average compute 0.001345 is 1.1% of average load 0.119199 LDB: TIME 10670.7 LOAD: AVG 0.119199 MAX 0.158951 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 10670.7 LOAD: AVG 0.119199 MAX 0.158951 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 10670.7 LOAD: AVG 0.119199 MAX 0.158951 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10670.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10670.7 PRESSURE: 4089000 -69.9805 -66.9004 -120.395 -66.8994 -248.732 126.341 -120.395 126.342 -62.3513 GPRESSURE: 4089000 -66.6593 -92.2336 -90.8777 -67.112 -146.978 106.125 -101.539 254.967 -72.8666 PRESSAVG: 4089000 21.7919 -10.2433 3.054 -10.2433 -1.10876 -7.5805 3.05399 -7.58055 -2.66064 GPRESSAVG: 4089000 21.6477 -9.81104 3.00217 -10.3603 -0.769379 -7.83933 3.4366 -7.75493 -2.86425 TIMING: 4089000 CPU: 10668.9, 0.00258106/step Wall: 10668.9, 0.00258106/step, 4.23796 hours remaining, 211.574219 MB of memory in use. ENERGY: 4089000 630.8300 1825.8227 1702.9400 105.4038 -212323.7437 18229.0032 0.0000 0.0000 34378.0374 -155451.7066 298.1442 -189829.7440 -155354.6977 299.3285 -127.0212 -95.5012 560798.5188 6.0075 6.0047 PRESSURE: 4090000 -60.7803 29.1326 -36.6082 29.1335 -124.693 116.873 -36.6092 116.872 220.847 GPRESSURE: 4090000 -58.5809 25.2404 -108.968 -19.1507 -9.47332 89.1987 40.9936 139.854 200.502 PRESSAVG: 4090000 7.50444 -1.55008 10.8827 -1.55009 -24.553 -13.8225 10.8827 -13.8225 16.9684 GPRESSAVG: 4090000 7.55979 -1.6822 10.8499 -1.42917 -24.6727 -13.7627 10.5368 -13.9017 17.1829 TIMING: 4090000 CPU: 10671.5, 0.00256151/step Wall: 10671.5, 0.00256151/step, 4.20515 hours remaining, 211.574219 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: 4090000 619.9665 1733.4995 1739.2109 100.8609 -212140.4219 18055.6773 0.0000 0.0000 34337.4643 -155553.7425 297.7923 -189891.2068 -155459.2857 299.1049 11.7915 44.1492 559525.3252 -0.0267 0.0233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4090000 WRITING COORDINATES TO DCD FILE MD.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 179.7 137.644 -95.9459 137.644 -125.279 145.703 -95.946 145.703 12.7079 GPRESSURE: 4091000 194.252 128.922 -100.602 170.855 -106.583 120.458 -145.776 70.1537 68.7118 PRESSAVG: 4091000 16.0966 32.6411 25.0687 32.6411 14.1493 -2.65574 25.0688 -2.65572 -12.5474 GPRESSAVG: 4091000 16.0294 32.6808 25.3537 32.4246 14.0242 -2.82174 24.8745 -2.56949 -12.5886 TIMING: 4091000 CPU: 10674.1, 0.00263816/step Wall: 10674.1, 0.00263816/step, 4.33024 hours remaining, 211.574219 MB of memory in use. ENERGY: 4091000 580.8796 1823.5311 1717.4466 101.8563 -212348.0440 18209.3271 0.0000 0.0000 34469.7417 -155445.2617 298.9395 -189915.0034 -155351.7493 299.0970 22.3764 52.1270 561356.9147 5.8995 5.8216 PRESSURE: 4092000 -70.4521 10.0213 -27.1332 10.021 -46.9611 104.783 -27.1335 104.783 -120.035 GPRESSURE: 4092000 -31.7678 -37.6946 -49.198 80.4617 27.8707 31.9109 -72.1314 86.0218 -140.802 PRESSAVG: 4092000 27.2537 26.5083 1.89151 26.5083 17.9688 -27.3791 1.8915 -27.3791 -21.4715 GPRESSAVG: 4092000 27.6104 25.9417 1.38755 27.0173 17.7338 -27.4833 2.23672 -27.2515 -21.4102 TIMING: 4092000 CPU: 10676.7, 0.00255997/step Wall: 10676.7, 0.00255997/step, 4.2012 hours remaining, 211.574219 MB of memory in use. ENERGY: 4092000 612.3348 1735.3638 1733.9354 93.9760 -212497.9339 18141.3914 0.0000 0.0000 34451.7106 -155729.2219 298.7831 -190180.9324 -155636.9183 298.8678 -79.1495 -48.2330 561168.7807 7.9170 7.9780 LDB: ============= START OF LOAD BALANCING ============== 10680.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10680.7 LDB: =============== DONE WITH MIGRATION ================ 10680.7 LDB: ============= START OF LOAD BALANCING ============== 10681 LDB: Largest compute 5841 load 0.023361 is 19.6% of average load 0.119211 LDB: Average compute 0.001345 is 1.1% of average load 0.119211 LDB: TIME 10681 LOAD: AVG 0.119211 MAX 0.15797 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.059 MB LDB: TIME 10681 LOAD: AVG 0.119211 MAX 0.15797 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: TIME 10681 LOAD: AVG 0.119211 MAX 0.15797 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: ============== END OF LOAD BALANCING =============== 10681 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 PRESSURE: 4093000 -21.3333 31.3861 82.6716 31.3856 281.549 98.6395 82.6703 98.6403 -35.8635 GPRESSURE: 4093000 -26.8843 3.46827 111.892 32.206 381.317 68.1252 129.471 153.058 -22.5921 PRESSAVG: 4093000 21.5873 -5.31779 9.47428 -5.31783 -8.44118 -8.21594 9.47428 -8.21594 -12.1243 GPRESSAVG: 4093000 21.2479 -4.98307 9.72886 -5.49693 -8.33177 -8.00394 9.46025 -8.43626 -12.1818 TIMING: 4093000 CPU: 10679.3, 0.0025791/step Wall: 10679.3, 0.0025791/step, 4.23188 hours remaining, 211.570312 MB of memory in use. ENERGY: 4093000 628.7020 1726.7650 1726.7623 101.3886 -212869.9456 18544.0791 0.0000 0.0000 34144.1712 -155998.0773 296.1160 -190142.2486 -155906.2949 298.2054 74.7840 110.6136 560913.8893 0.3406 0.2448 PRESSURE: 4094000 404.292 131.866 -70.6852 131.865 59.7208 -102.055 -70.6851 -102.056 152.897 GPRESSURE: 4094000 393.784 129.636 -48.1487 78.9309 98.6967 -130.351 -56.7401 -195.214 230.65 PRESSAVG: 4094000 28.6223 8.1575 -17.6375 8.15753 -18.4989 5.65581 -17.6375 5.65578 2.7203 GPRESSAVG: 4094000 28.5261 7.851 -18.0041 8.18483 -18.2806 5.74179 -17.2685 5.5636 2.52066 TIMING: 4094000 CPU: 10681.9, 0.00257311/step Wall: 10681.9, 0.00257311/step, 4.22133 hours remaining, 211.570312 MB of memory in use. ENERGY: 4094000 582.6570 1756.6416 1719.6320 106.8123 -212728.4898 18642.2156 0.0000 0.0000 34527.3914 -155393.1399 299.4394 -189920.5313 -155299.6673 298.3227 205.6363 241.0433 559522.1108 4.2812 4.2554 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4095000 WRITING COORDINATES TO RESTART FILE AT STEP 4095000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4095000 -150.821 -56.3606 -220.068 -56.3598 -298.33 62.0524 -220.069 62.0525 85.3198 GPRESSURE: 4095000 -147.308 -72.8588 -85.8344 -38.1466 -197.502 72.8574 -338.796 79.4068 78.3918 PRESSAVG: 4095000 -4.76357 4.2533 18.068 4.25325 -20.4336 -30.415 18.068 -30.415 16.7821 GPRESSAVG: 4095000 -4.7257 4.46395 18.2879 4.18362 -20.2156 -30.7256 17.7208 -30.2414 16.6714 TIMING: 4095000 CPU: 10684.4, 0.00258432/step Wall: 10684.4, 0.00258432/step, 4.23901 hours remaining, 211.695312 MB of memory in use. ENERGY: 4095000 601.3766 1825.4093 1708.8562 107.4047 -211979.7986 18012.5843 0.0000 0.0000 34606.4052 -155117.7623 300.1247 -189724.1675 -155021.9295 299.7853 -121.2769 -88.8063 562125.2168 -2.8050 -2.7566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4095000 WRITING VELOCITIES TO RESTART FILE AT STEP 4095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4096000 -161.723 174.185 16.4936 174.185 -346.371 -48.646 16.4941 -48.6469 146.631 GPRESSURE: 4096000 -128.39 206.069 -29.852 121.178 -303.599 -99.3911 20.3465 -18.3898 161.114 PRESSAVG: 4096000 10.1241 33.1286 15.1982 33.1286 -26.0049 -3.06548 15.1982 -3.0655 7.80217 GPRESSAVG: 4096000 9.96611 33.5373 15.3477 32.9817 -26.054 -2.94753 14.8223 -3.28964 8.0828 TIMING: 4096000 CPU: 10687, 0.00256931/step Wall: 10687, 0.00256931/step, 4.21366 hours remaining, 211.695312 MB of memory in use. ENERGY: 4096000 602.2489 1774.5032 1748.4565 93.4130 -212388.7231 18284.1539 0.0000 0.0000 34752.7915 -155133.1560 301.3942 -189885.9476 -155045.7993 299.8358 -120.4878 -90.2918 562321.3256 -2.6929 -2.6684 LDB: ============= START OF LOAD BALANCING ============== 10691 LDB: ============== END OF LOAD BALANCING =============== 10691 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10691 LDB: ============= START OF LOAD BALANCING ============== 10691.3 LDB: Largest compute 5841 load 0.024439 is 20.5% of average load 0.119204 LDB: Average compute 0.001341 is 1.1% of average load 0.119204 LDB: TIME 10691.3 LOAD: AVG 0.119204 MAX 0.156696 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 10691.3 LOAD: AVG 0.119204 MAX 0.156696 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 10691.3 LOAD: AVG 0.119204 MAX 0.156696 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: ============== END OF LOAD BALANCING =============== 10691.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10691.3 PRESSURE: 4097000 -43.1177 22.0393 -20.9388 22.0393 -217.635 37.1741 -20.9394 37.1739 -129.3 GPRESSURE: 4097000 -11.8848 61.1544 -48.3886 -5.26106 -142.617 112.125 63.5598 -2.72644 -145.44 PRESSAVG: 4097000 -8.28829 -11.0261 -4.87396 -11.026 -12.7338 13.8038 -4.87397 13.8038 20.4604 GPRESSAVG: 4097000 -7.96779 -11.2005 -4.97848 -11.2041 -12.9256 13.8464 -4.72551 14.155 20.4002 TIMING: 4097000 CPU: 10689.6, 0.00256718/step Wall: 10689.6, 0.00256718/step, 4.20946 hours remaining, 210.546875 MB of memory in use. ENERGY: 4097000 614.5606 1741.5340 1697.4418 94.7067 -212200.0751 18158.2061 0.0000 0.0000 34601.7854 -155291.8406 300.0846 -189893.6260 -155204.2909 299.3766 -130.0176 -99.9806 561856.0727 -0.1873 -0.1644 PRESSURE: 4098000 -165.353 45.1241 -90.5431 45.1242 52.0593 -30.546 -90.5455 -30.5462 131.875 GPRESSURE: 4098000 -134.954 37.5231 -99.4266 121.407 110.148 -27.7737 -71.5357 -49.718 135.247 PRESSAVG: 4098000 -6.89053 20.8169 18.6169 20.817 14.8495 -2.05783 18.6169 -2.05781 -12.6683 GPRESSAVG: 4098000 -6.89205 20.7475 18.4223 20.5811 14.7378 -2.04839 18.5344 -1.75785 -12.5681 TIMING: 4098000 CPU: 10692.1, 0.00255585/step Wall: 10692.1, 0.00255585/step, 4.19018 hours remaining, 210.750000 MB of memory in use. ENERGY: 4098000 600.1355 1778.4715 1709.4434 97.3239 -212368.2211 18202.2873 0.0000 0.0000 34560.5986 -155419.9610 299.7274 -189980.5595 -155318.6927 299.3632 6.1937 36.8137 560988.5515 -1.5698 -1.5741 PRESSURE: 4099000 -179.965 -149.566 88.5413 -149.566 238.582 -3.68593 88.541 -3.68651 -133.939 GPRESSURE: 4099000 -147.664 -178.749 82.1762 -33.466 265.99 -100.357 125.104 19.3456 -93.0118 PRESSAVG: 4099000 -23.274 19.2468 -14.1133 19.2468 15.3219 -27.2159 -14.1134 -27.216 1.2121 GPRESSAVG: 4099000 -23.2436 18.8245 -13.7648 19.7663 15.2961 -27.1043 -14.2115 -27.4185 0.954068 TIMING: 4099000 CPU: 10694.7, 0.00256581/step Wall: 10694.7, 0.00256581/step, 4.2058 hours remaining, 210.750000 MB of memory in use. ENERGY: 4099000 617.7817 1838.5424 1699.5432 97.5572 -212915.1752 18314.9076 0.0000 0.0000 34330.4021 -156016.4410 297.7311 -190346.8431 -155927.7303 297.8165 -25.1073 8.4382 560297.7486 -2.2467 -2.3312 PRESSURE: 4100000 -82.0541 183.212 -167.286 183.212 92.4108 99.3283 -167.286 99.3274 70.8018 GPRESSURE: 4100000 -36.3894 121.368 -174.808 194.631 120.887 61.0914 -218.979 88.7621 100.22 PRESSAVG: 4100000 35.5592 -27.8852 -15.3474 -27.8851 8.63637 16.8107 -15.3474 16.8107 -46.563 GPRESSAVG: 4100000 35.3356 -27.4337 -15.3697 -28.2735 8.72362 16.7677 -15.0285 16.6866 -46.6634 TIMING: 4100000 CPU: 10697.3, 0.00255779/step Wall: 10697.3, 0.00255779/step, 4.19194 hours remaining, 210.750000 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: 4100000 600.8577 1775.8427 1766.2947 99.0020 -212975.0189 18545.5446 0.0000 0.0000 34326.9450 -155860.5321 297.7011 -190187.4772 -155769.1704 297.6164 27.0528 61.5725 561251.9274 -0.7891 -0.8681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4100000 WRITING COORDINATES TO DCD FILE MD.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 ============== 10701.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10701.5 LDB: =============== DONE WITH MIGRATION ================ 10701.5 LDB: ============= START OF LOAD BALANCING ============== 10701.7 LDB: Largest compute 5841 load 0.023954 is 20.1% of average load 0.119215 LDB: Average compute 0.001344 is 1.1% of average load 0.119215 LDB: TIME 10701.7 LOAD: AVG 0.119215 MAX 0.158277 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 10701.7 LOAD: AVG 0.119215 MAX 0.158277 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 10701.7 LOAD: AVG 0.119215 MAX 0.158277 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: ============== END OF LOAD BALANCING =============== 10701.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10701.7 PRESSURE: 4101000 -109.44 119.513 -67.0326 119.513 -268.829 18.3846 -67.0325 18.3839 96.1012 GPRESSURE: 4101000 -63.8777 83.5187 -33.189 127.725 -240.723 2.36806 -79.9883 110.775 110.902 PRESSAVG: 4101000 -20.1141 15.631 -39.4419 15.631 18.8783 7.6645 -39.4419 7.66455 16.3798 GPRESSAVG: 4101000 -20.1656 15.6455 -39.2482 15.431 18.6798 7.66775 -39.8173 7.6463 16.2696 TIMING: 4101000 CPU: 10700, 0.00274691/step Wall: 10700, 0.00274691/step, 4.50111 hours remaining, 211.441406 MB of memory in use. ENERGY: 4101000 605.8126 1759.3098 1728.5102 94.0457 -212235.6151 18081.9925 0.0000 0.0000 34238.6020 -155727.3422 296.9349 -189965.9442 -155625.9903 297.6945 -94.0559 -64.5664 562714.0946 5.0480 4.9279 PRESSURE: 4102000 92.2892 -156.573 -16.1038 -156.573 137.109 -169.664 -16.1033 -169.665 334.019 GPRESSURE: 4102000 149.224 -171.431 -55.0806 -174.114 181.406 -109.533 -70.0302 -202.681 332.631 PRESSAVG: 4102000 43.943 -1.94422 2.81398 -1.94428 -34.2043 -32.7163 2.81401 -32.7163 1.40149 GPRESSAVG: 4102000 43.9762 -1.97809 2.63623 -1.69813 -34.2591 -32.5103 3.00975 -33.2737 1.26628 TIMING: 4102000 CPU: 10702.6, 0.00256732/step Wall: 10702.6, 0.00256732/step, 4.20613 hours remaining, 211.644531 MB of memory in use. ENERGY: 4102000 553.4513 1782.4072 1714.3100 119.1038 -212684.0394 18385.1775 0.0000 0.0000 34357.6575 -155771.9321 297.9674 -190129.5896 -155683.4619 297.8520 187.8060 221.0871 560113.1239 3.7134 3.6611 PRESSURE: 4103000 -125.445 248.948 -19.3677 248.946 191.231 26.097 -19.3678 26.0974 -12.1248 GPRESSURE: 4103000 -28.8407 280.858 -52.3067 215.683 173.71 86.1007 -59.4339 12.3911 4.12975 PRESSAVG: 4103000 31.1415 -30.5691 43.4132 -30.569 11.2072 26.7985 43.4132 26.7984 -25.033 GPRESSAVG: 4103000 31.305 -30.4585 43.7782 -30.721 11.0334 27.0405 42.9354 27.4337 -24.8189 TIMING: 4103000 CPU: 10705.1, 0.00255952/step Wall: 10705.1, 0.00255952/step, 4.19264 hours remaining, 211.644531 MB of memory in use. ENERGY: 4103000 615.8053 1799.5526 1719.2511 97.6307 -212358.8127 18194.8375 0.0000 0.0000 34347.2446 -155584.4909 297.8771 -189931.7354 -155484.8114 298.1814 17.8868 49.6665 561051.5338 5.7719 5.8398 PRESSURE: 4104000 11.4273 4.67956 -2.81055 4.67808 113.192 -36.5204 -2.81079 -36.5203 178.571 GPRESSURE: 4104000 104.262 27.1454 -65.9741 29.0425 101.051 -92.6239 23.3748 -31.3325 200.249 PRESSAVG: 4104000 -12.0796 -13.4283 -18.6327 -13.4283 13.4753 -10.6855 -18.6327 -10.6855 3.39777 GPRESSAVG: 4104000 -12.1954 -13.5705 -18.58 -13.4523 13.7063 -10.6964 -18.3609 -10.9118 3.4059 TIMING: 4104000 CPU: 10707.7, 0.00256169/step Wall: 10707.7, 0.00256169/step, 4.19548 hours remaining, 211.644531 MB of memory in use. ENERGY: 4104000 587.3469 1738.9923 1704.1724 101.3655 -212489.8364 18397.3090 0.0000 0.0000 34351.8457 -155608.8047 297.9170 -189960.6503 -155511.8392 298.2586 101.0634 135.1874 559301.7939 1.5978 1.6389 LDB: ============= START OF LOAD BALANCING ============== 10711.7 LDB: ============== END OF LOAD BALANCING =============== 10711.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10711.7 LDB: ============= START OF LOAD BALANCING ============== 10712 LDB: Largest compute 5841 load 0.024363 is 20.4% of average load 0.119159 LDB: Average compute 0.001339 is 1.1% of average load 0.119159 LDB: TIME 10712 LOAD: AVG 0.119159 MAX 0.15666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.121 MB LDB: TIME 10712 LOAD: AVG 0.119159 MAX 0.15666 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.121 MB LDB: TIME 10712 LOAD: AVG 0.119159 MAX 0.15666 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.121 MB LDB: ============== END OF LOAD BALANCING =============== 10712 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 WRITING VELOCITIES TO RESTART FILE AT STEP 4105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4105000 -168.543 11.6325 50.8532 11.6318 -196.63 -5.01283 50.8533 -5.01356 -160.015 GPRESSURE: 4105000 -127.103 64.9794 58.5569 -33.5469 -124.921 13.247 11.2553 -35.1333 -165.54 PRESSAVG: 4105000 -14.7849 11.3857 -24.8247 11.3858 32.6942 -4.60039 -24.8246 -4.60038 -8.39469 GPRESSAVG: 4105000 -14.6595 11.3291 -25.2426 11.4548 32.9487 -4.62502 -24.2999 -4.53197 -8.54147 TIMING: 4105000 CPU: 10710.3, 0.00257566/step Wall: 10710.3, 0.00257566/step, 4.21765 hours remaining, 212.027344 MB of memory in use. ENERGY: 4105000 628.4445 1757.8696 1730.4646 102.3056 -212057.9190 18099.2855 0.0000 0.0000 34552.9408 -155186.6085 299.6610 -189739.5493 -155103.0049 299.3669 -175.0629 -139.1880 562774.4413 3.1715 3.2492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4105000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4105000 WRITING COORDINATES TO RESTART FILE AT STEP 4105000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4106000 -92.9804 197.802 77.7597 197.801 -4.74228 -38.3602 77.7608 -38.3586 -9.58807 GPRESSURE: 4106000 -62.9145 181.244 -5.1288 284.659 23.0395 20.1764 108.561 -53.2701 29.1777 PRESSAVG: 4106000 -26.8191 4.4585 22.7786 4.45846 -15.1369 -11.6843 22.7786 -11.6843 42.5364 GPRESSAVG: 4106000 -26.7527 4.84816 22.9446 4.53614 -15.2667 -11.7561 23.1477 -11.7615 42.5883 TIMING: 4106000 CPU: 10712.9, 0.00261232/step Wall: 10712.9, 0.00261232/step, 4.27696 hours remaining, 212.027344 MB of memory in use. ENERGY: 4106000 556.3218 1767.0092 1743.1821 96.6197 -212602.6695 18446.5183 0.0000 0.0000 34489.2021 -155503.8163 299.1082 -189993.0184 -155405.8624 299.2504 -35.7702 -3.5658 563558.0258 0.1935 0.1896 PRESSURE: 4107000 1.0551 120.205 -8.61743 120.205 -155.644 -77.1876 -8.61822 -77.1876 -231.542 GPRESSURE: 4107000 43.1842 113.978 29.2874 121.61 -132.573 -160.35 -49.7034 -81.7457 -213.497 PRESSAVG: 4107000 28.4804 -20.7971 -2.53878 -20.7971 -10.1167 -27.2708 -2.53879 -27.2708 -2.89905 GPRESSAVG: 4107000 28.4659 -20.9379 -2.13029 -21.0662 -10.235 -27.4363 -2.53764 -27.1906 -2.70791 TIMING: 4107000 CPU: 10715.4, 0.00256482/step Wall: 10715.4, 0.00256482/step, 4.19847 hours remaining, 212.027344 MB of memory in use. ENERGY: 4107000 579.7599 1804.2152 1742.1999 109.8231 -212332.0722 18256.5526 0.0000 0.0000 34526.2938 -155313.2277 299.4299 -189839.5216 -155222.4710 299.0843 -128.7103 -100.9618 564147.8120 5.1549 5.1743 PRESSURE: 4108000 -74.7847 61.0364 90.2316 61.0354 -27.7227 10.6085 90.2301 10.6085 -316.175 GPRESSURE: 4108000 -118.806 44.1604 28.8762 131.992 50.8715 -42.465 120.205 3.41576 -245.746 PRESSAVG: 4108000 17.182 7.7867 13.3234 7.78668 -2.65167 -12.8247 13.3234 -12.8247 -25.7255 GPRESSAVG: 4108000 17.4057 7.45339 13.206 8.01231 -2.71943 -12.4394 12.6278 -12.8841 -25.8327 TIMING: 4108000 CPU: 10718, 0.00255825/step Wall: 10718, 0.00255825/step, 4.18701 hours remaining, 212.027344 MB of memory in use. ENERGY: 4108000 599.2876 1729.5036 1747.4071 106.2541 -211901.0891 17849.1051 0.0000 0.0000 34579.0434 -155290.4884 299.8874 -189869.5318 -155193.0939 299.6149 -139.5608 -104.5600 562929.1247 -3.7317 -3.7155 LDB: ============= START OF LOAD BALANCING ============== 10722 LDB: ============== END OF LOAD BALANCING =============== 10722 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10722 LDB: ============= START OF LOAD BALANCING ============== 10722.3 LDB: Largest compute 5841 load 0.023819 is 20.0% of average load 0.119203 LDB: Average compute 0.001346 is 1.1% of average load 0.119203 LDB: TIME 10722.3 LOAD: AVG 0.119203 MAX 0.158659 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.059 MB LDB: TIME 10722.3 LOAD: AVG 0.119203 MAX 0.158659 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: TIME 10722.3 LOAD: AVG 0.119203 MAX 0.158659 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10722.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10722.3 PRESSURE: 4109000 13.1921 18.0037 88.4993 18.0037 -51.3648 16.2488 88.4993 16.2487 -235.632 GPRESSURE: 4109000 65.8753 -13.0322 54.5012 64.6278 -3.04043 67.8858 42.8229 -41.8913 -229.513 PRESSAVG: 4109000 37.3546 21.8843 11.4084 21.8843 -11.0163 14.3164 11.4084 14.3164 -17.5376 GPRESSAVG: 4109000 37.5994 21.8149 11.4828 21.8192 -11.241 14.3489 11.4759 14.1483 -17.4335 TIMING: 4109000 CPU: 10720.6, 0.00257458/step Wall: 10720.6, 0.00257458/step, 4.21301 hours remaining, 211.382812 MB of memory in use. ENERGY: 4109000 614.0587 1717.2268 1740.3240 104.0238 -212651.9723 18332.0984 0.0000 0.0000 34422.7018 -155721.5388 298.5315 -190144.2406 -155635.8661 298.6646 -91.2683 -55.5595 562936.5811 2.9336 2.9750 PRESSURE: 4110000 26.6997 100.15 144.98 100.15 -258.087 -68.7476 144.981 -68.7471 115.375 GPRESSURE: 4110000 47.8457 127.482 177.47 104.045 -254.513 -21.5352 123.791 -101.591 186.726 PRESSAVG: 4110000 47.2917 16.5341 -17.6862 16.534 -49.0706 5.28767 -17.6862 5.28771 3.32752 GPRESSAVG: 4110000 47.0316 16.6479 -17.8707 16.257 -49.2551 4.88647 -17.469 5.42162 3.59555 TIMING: 4110000 CPU: 10723.1, 0.00256005/step Wall: 10723.1, 0.00256005/step, 4.18852 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: 4110000 590.6091 1761.7055 1759.6114 94.9541 -212224.4554 18195.3983 0.0000 0.0000 34295.3167 -155526.8604 297.4268 -189822.1771 -155438.5783 298.4368 -38.6708 -6.6469 561836.8632 0.5162 0.4573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4110000 WRITING COORDINATES TO DCD FILE MD.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 -89.1646 66.0884 72.9683 66.0876 -10.1506 36.1368 72.9684 36.1355 -187.872 GPRESSURE: 4111000 -58.1597 100.501 95.5044 84.749 28.0484 71.5614 43.4691 25.7635 -170.463 PRESSAVG: 4111000 -22.8868 27.1405 -17.9109 27.1405 -4.75745 -8.05299 -17.9109 -8.05301 26.8969 GPRESSAVG: 4111000 -22.8057 27.3476 -17.9375 27.3695 -4.68379 -8.17011 -17.9528 -7.87146 26.7389 TIMING: 4111000 CPU: 10725.7, 0.00259005/step Wall: 10725.7, 0.00259005/step, 4.23688 hours remaining, 211.710938 MB of memory in use. ENERGY: 4111000 641.6602 1752.4757 1737.0764 101.1486 -212365.1591 18107.6571 0.0000 0.0000 34615.8158 -155409.3253 300.2063 -190025.1411 -155325.8866 298.9601 -95.7290 -66.8582 561002.2371 -0.2491 -0.2502 PRESSURE: 4112000 -146.13 122.891 -70.9593 122.891 2.13988 -136.461 -70.9596 -136.459 -264.332 GPRESSURE: 4112000 -122.944 152.583 -66.4486 117.888 31.2459 -196.622 70.8234 -151.741 -230.474 PRESSAVG: 4112000 0.312003 20.3248 1.31288 20.3248 -10.2305 5.71648 1.3129 5.71646 4.90324 GPRESSAVG: 4112000 0.122556 20.1735 1.5921 19.9776 -9.84912 6.63392 1.06057 5.36875 4.5259 TIMING: 4112000 CPU: 10728.3, 0.00256846/step Wall: 10728.3, 0.00256846/step, 4.20086 hours remaining, 211.710938 MB of memory in use. ENERGY: 4112000 628.4487 1778.1821 1705.6323 94.6707 -212194.1641 18167.0904 0.0000 0.0000 34447.3750 -155372.7649 298.7455 -189820.1399 -155280.5325 299.5351 -136.1071 -107.3907 561668.8753 -1.6718 -1.7336 LDB: ============= START OF LOAD BALANCING ============== 10732.3 LDB: ============== END OF LOAD BALANCING =============== 10732.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10732.3 LDB: ============= START OF LOAD BALANCING ============== 10732.6 LDB: Largest compute 5841 load 0.024866 is 20.9% of average load 0.119180 LDB: Average compute 0.001344 is 1.1% of average load 0.119180 LDB: TIME 10732.6 LOAD: AVG 0.11918 MAX 0.1594 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.957 MB LDB: TIME 10732.6 LOAD: AVG 0.11918 MAX 0.1594 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.957 MB LDB: TIME 10732.6 LOAD: AVG 0.11918 MAX 0.1594 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10732.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10732.6 PRESSURE: 4113000 235.132 98.78 -29.1088 98.7797 300.674 104.64 -29.1068 104.64 187.198 GPRESSURE: 4113000 296.071 87.3098 25.8459 93.0892 323.386 115.775 -118.143 78.996 218.2 PRESSAVG: 4113000 1.66174 1.48671 -38.0751 1.48672 20.7224 18.2297 -38.0751 18.2297 -14.4107 GPRESSAVG: 4113000 1.73991 1.76375 -38.2814 1.60124 20.5114 17.8814 -38.109 18.4534 -14.2958 TIMING: 4113000 CPU: 10730.9, 0.00257589/step Wall: 10730.9, 0.00257589/step, 4.21229 hours remaining, 211.316406 MB of memory in use. ENERGY: 4113000 558.3359 1821.8800 1729.0395 96.4635 -212283.9853 18440.8287 0.0000 0.0000 34669.7698 -154967.6680 300.6742 -189637.4378 -154875.2347 299.9808 241.0010 279.2188 560760.1879 2.6578 2.6518 PRESSURE: 4114000 -226.165 -8.55867 -37.5132 -8.55909 -26.3883 -80.9608 -37.5136 -80.9613 -55.502 GPRESSURE: 4114000 -214.545 28.5032 -101.991 47.7177 -4.70584 -131.942 -129.191 -56.1302 25.9393 PRESSAVG: 4114000 4.94937 12.6114 -5.82247 12.6114 -10.367 24.1652 -5.82246 24.1651 7.18783 GPRESSAVG: 4114000 4.9106 12.7384 -5.80986 12.4985 -10.3938 24.1725 -5.76807 23.5838 7.4303 TIMING: 4114000 CPU: 10733.4, 0.0025678/step Wall: 10733.4, 0.0025678/step, 4.19835 hours remaining, 211.316406 MB of memory in use. ENERGY: 4114000 644.1695 1771.4250 1738.0663 100.6831 -212412.5225 18345.2835 0.0000 0.0000 34333.3881 -155479.5071 297.7569 -189812.8951 -155383.4928 299.4043 -102.6851 -64.4371 563405.6227 0.5901 0.6490 PRESSURE: 4115000 135.605 20.6654 -71.0589 20.6646 124.491 -76.367 -71.0585 -76.3669 288.477 GPRESSURE: 4115000 126.794 33.3337 -39.2952 -60.1263 229.69 -96.2004 -3.15671 -115.499 289.779 PRESSAVG: 4115000 -5.67454 -18.0401 -7.97773 -18.0401 -1.81174 -10.7645 -7.97772 -10.7646 21.3189 GPRESSAVG: 4115000 -5.66698 -18.2728 -8.13592 -17.7177 -1.38046 -11.0189 -8.09713 -10.2779 21.3465 TIMING: 4115000 CPU: 10736, 0.00257153/step Wall: 10736, 0.00257153/step, 4.20373 hours remaining, 211.316406 MB of memory in use. ENERGY: 4115000 581.2707 1779.7162 1735.0522 103.5418 -212541.7167 18469.1752 0.0000 0.0000 34452.1611 -155420.7995 298.7870 -189872.9606 -155320.2301 299.0286 182.8580 215.4211 561564.4371 4.6109 4.7663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4115000 WRITING COORDINATES TO DCD FILE MD.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 -234.671 -33.7903 48.9612 -33.7893 -270.857 55.1436 48.9618 55.1445 147.225 GPRESSURE: 4116000 -198.386 -49.8275 42.8855 -54.93 -239.874 -0.794166 14.7961 87.5197 174.656 PRESSAVG: 4116000 11.2394 -11.1789 16.9113 -11.1789 -38.2993 -27.2268 16.9113 -27.2268 13.7131 GPRESSAVG: 4116000 11.7799 -10.7392 17.0999 -11.3866 -38.6252 -26.613 17.0387 -27.328 13.5689 TIMING: 4116000 CPU: 10738.8, 0.00280655/step Wall: 10738.8, 0.00280655/step, 4.58715 hours remaining, 211.316406 MB of memory in use. ENERGY: 4116000 580.7657 1719.2765 1740.9345 101.0708 -212310.3119 18284.0514 0.0000 0.0000 34368.5079 -155515.7051 298.0615 -189884.2130 -155417.3829 298.7064 -119.4344 -87.8679 562651.0869 -4.4489 -4.4255 LDB: ============= START OF LOAD BALANCING ============== 10742.9 LDB: ============== END OF LOAD BALANCING =============== 10742.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10742.9 LDB: ============= START OF LOAD BALANCING ============== 10743.1 LDB: Largest compute 5841 load 0.025177 is 21.1% of average load 0.119149 LDB: Average compute 0.001341 is 1.1% of average load 0.119149 LDB: TIME 10743.1 LOAD: AVG 0.119149 MAX 0.160546 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.348 MB LDB: TIME 10743.1 LOAD: AVG 0.119149 MAX 0.160546 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.352 MB LDB: TIME 10743.1 LOAD: AVG 0.119149 MAX 0.160546 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10743.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10743.1 PRESSURE: 4117000 -437.853 -63.6369 -44.0266 -63.6369 -360.383 -61.4909 -44.0268 -61.4917 -125.144 GPRESSURE: 4117000 -417.712 28.6077 -43.0452 -128.79 -284.186 -11.358 -31.949 -52.4062 -113.536 PRESSAVG: 4117000 -36.2305 -2.89928 39.4142 -2.89926 14.3911 -22.2866 39.4142 -22.2865 29.9219 GPRESSAVG: 4117000 -36.2354 -3.35831 39.1544 -2.83422 14.4188 -22.5679 39.7086 -22.2301 29.9811 TIMING: 4117000 CPU: 10741.4, 0.00259081/step Wall: 10741.4, 0.00259081/step, 4.23382 hours remaining, 210.347656 MB of memory in use. ENERGY: 4117000 595.5078 1767.8031 1760.7032 102.9449 -211985.3770 17934.5409 0.0000 0.0000 34586.1852 -155237.6919 299.9493 -189823.8771 -155146.7291 299.0305 -307.7934 -271.8113 563546.3310 2.6942 2.7215 PRESSURE: 4118000 158.58 -95.6992 -133.768 -95.6983 20.5163 -144.833 -133.768 -144.833 -20.486 GPRESSURE: 4118000 218.462 -88.6327 -159.854 -127.908 10.6517 -139.535 -181.932 -110.208 33.6186 PRESSAVG: 4118000 10.4059 -15.1323 9.53279 -15.1323 -30.3706 -10.4699 9.53277 -10.4699 24.0827 GPRESSAVG: 4118000 10.4128 -15.3817 10.1636 -15.0015 -30.1009 -10.6273 9.25733 -9.86806 23.8593 TIMING: 4118000 CPU: 10744, 0.0025617/step Wall: 10744, 0.0025617/step, 4.18553 hours remaining, 210.347656 MB of memory in use. ENERGY: 4118000 610.1466 1724.9925 1758.6674 102.4292 -212681.8068 18400.9921 0.0000 0.0000 34521.8043 -155562.7749 299.3910 -190084.5792 -155478.7227 299.5648 52.8701 87.5774 561097.5734 1.3727 1.3904 PRESSURE: 4119000 -157.88 12.7243 -45.9536 12.7228 -150.814 -164.975 -45.954 -164.976 -170.873 GPRESSURE: 4119000 -134.35 -59.8457 9.18441 56.937 -150.421 -166.499 -71.448 -217.705 -99.5442 PRESSAVG: 4119000 10.3198 -8.33967 -19.3183 -8.3397 -1.09693 7.19127 -19.3183 7.19125 1.41827 GPRESSAVG: 4119000 10.1688 -8.11266 -19.5823 -8.06846 -1.10433 7.45953 -19.2909 6.82164 1.5786 TIMING: 4119000 CPU: 10746.5, 0.00256117/step Wall: 10746.5, 0.00256117/step, 4.18395 hours remaining, 210.347656 MB of memory in use. ENERGY: 4119000 603.4500 1766.0496 1748.8002 104.0877 -211838.9624 17831.6847 0.0000 0.0000 34471.4963 -155313.3940 298.9547 -189784.8903 -155224.6970 299.0613 -159.8558 -128.1049 559972.3113 3.5471 3.5477 PRESSURE: 4120000 -160.868 128.995 25.5787 128.995 -48.8423 -42.3843 25.5781 -42.3861 -227.073 GPRESSURE: 4120000 -185.621 117.607 7.64094 144.675 -24.3696 -45.2 53.2645 -45.5801 -136.208 PRESSAVG: 4120000 -11.4155 14.0285 -54.3375 14.0285 28.6387 5.69549 -54.3375 5.69545 -10.3813 GPRESSAVG: 4120000 -11.1439 14.1295 -53.8662 13.6504 28.6192 5.48314 -54.3087 5.94445 -10.4047 TIMING: 4120000 CPU: 10749.1, 0.00256818/step Wall: 10749.1, 0.00256818/step, 4.19469 hours remaining, 210.347656 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: 4120000 576.8015 1745.8004 1711.9753 89.8419 -212791.7515 18275.5499 0.0000 0.0000 34514.0003 -155877.7823 299.3233 -190391.7826 -155787.4443 298.6314 -145.5943 -115.3997 560885.7613 2.2806 2.3569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4120000 WRITING COORDINATES TO DCD FILE MD.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 ============== 10753.2 LDB: ============== END OF LOAD BALANCING =============== 10753.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10753.2 LDB: ============= START OF LOAD BALANCING ============== 10753.5 LDB: Largest compute 5841 load 0.025086 is 21.0% of average load 0.119194 LDB: Average compute 0.001334 is 1.1% of average load 0.119194 LDB: TIME 10753.5 LOAD: AVG 0.119194 MAX 0.160851 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.926 MB LDB: TIME 10753.5 LOAD: AVG 0.119194 MAX 0.160851 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.926 MB LDB: TIME 10753.5 LOAD: AVG 0.119194 MAX 0.160851 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10753.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10753.5 PRESSURE: 4121000 -138.149 2.6321 -78.2189 2.63257 30.5065 56.9716 -78.2182 56.9696 -106.353 GPRESSURE: 4121000 -61.0034 33.394 -83.9507 14.2059 62.2747 29.2264 -117.308 135.194 -105.014 PRESSAVG: 4121000 -7.68578 2.94645 -6.69806 2.94643 33.0212 2.50776 -6.69805 2.50774 1.18692 GPRESSAVG: 4121000 -7.81019 2.63068 -6.81001 3.16378 32.9937 2.94277 -6.87649 2.4985 1.13616 TIMING: 4121000 CPU: 10751.7, 0.00264214/step Wall: 10751.7, 0.00264214/step, 4.31476 hours remaining, 213.058594 MB of memory in use. ENERGY: 4121000 598.1419 1739.4239 1737.3867 111.2220 -212399.1166 18256.6350 0.0000 0.0000 34568.0726 -155388.2345 299.7923 -189956.3071 -155293.2793 298.7259 -71.3318 -34.5809 562827.1223 8.8408 8.7732 PRESSURE: 4122000 -338.003 75.2331 -47.6306 75.2339 -182.178 21.3135 -47.6298 21.3138 -287.709 GPRESSURE: 4122000 -301.477 118.962 -58.5509 45.1201 -156.112 166.613 -91.4565 -13.0496 -238.109 PRESSAVG: 4122000 -18.8966 -8.79184 -23.0025 -8.79182 3.82739 -11.7217 -23.0026 -11.7217 18.8146 GPRESSAVG: 4122000 -18.9206 -8.346 -23.2763 -8.98581 4.08306 -12.1406 -22.6343 -11.8925 19.0498 TIMING: 4122000 CPU: 10754.3, 0.00255892/step Wall: 10754.3, 0.00255892/step, 4.17815 hours remaining, 213.058594 MB of memory in use. ENERGY: 4122000 583.4590 1796.1073 1740.6421 105.3650 -211976.7268 17863.9924 0.0000 0.0000 34554.6501 -155332.5109 299.6758 -189887.1610 -155231.8002 299.4990 -269.2965 -231.8991 564110.5203 1.2484 1.4041 PRESSURE: 4123000 -165.597 157.319 39.5916 157.319 -160.661 -109.718 39.5912 -109.719 -168.577 GPRESSURE: 4123000 -118.193 164.065 -39.3532 114.357 -131.922 -51.6878 41.4674 -140.003 -135.635 PRESSAVG: 4123000 6.82412 -19.3656 -24.981 -19.3657 -21.0778 21.6663 -24.981 21.6662 36.0057 GPRESSAVG: 4123000 7.05496 -19.2612 -24.5039 -19.2698 -21.3831 22.0172 -25.1352 21.7395 36.1805 TIMING: 4123000 CPU: 10756.9, 0.00257061/step Wall: 10756.9, 0.00257061/step, 4.19652 hours remaining, 213.058594 MB of memory in use. ENERGY: 4123000 568.3286 1774.0315 1765.6083 89.1664 -212068.5103 17912.2852 0.0000 0.0000 34563.2429 -155395.8473 299.7504 -189959.0902 -155298.2995 299.1648 -164.9450 -128.5835 561889.0979 7.2507 7.2841 PRESSURE: 4124000 -120.854 -146.435 55.0357 -146.435 -147.8 71.5942 55.0359 71.5939 -86.9201 GPRESSURE: 4124000 -79.2278 -179.475 32.9244 -88.2857 -159.069 172.456 151.136 -0.493959 -19.8492 PRESSAVG: 4124000 20.9897 -21.9733 -10.2075 -21.9733 -8.79361 -49.487 -10.2075 -49.4869 -10.5808 GPRESSAVG: 4124000 20.9905 -22.1079 -10.4943 -21.9638 -8.65789 -49.7172 -10.0288 -49.3118 -10.8908 TIMING: 4124000 CPU: 10759.4, 0.00257598/step Wall: 10759.4, 0.00257599/step, 4.20458 hours remaining, 213.058594 MB of memory in use. ENERGY: 4124000 586.7197 1786.5496 1738.9264 104.1966 -211441.3546 17929.2599 0.0000 0.0000 34353.5311 -154942.1713 297.9316 -189295.7024 -154855.6274 299.5497 -118.5247 -86.0486 564368.7234 0.5384 0.4806 LDB: ============= START OF LOAD BALANCING ============== 10763.5 LDB: ============== END OF LOAD BALANCING =============== 10763.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10763.5 LDB: ============= START OF LOAD BALANCING ============== 10763.7 LDB: Largest compute 5841 load 0.024770 is 20.8% of average load 0.119152 LDB: Average compute 0.001342 is 1.1% of average load 0.119152 LDB: TIME 10763.7 LOAD: AVG 0.119152 MAX 0.161791 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.055 MB LDB: TIME 10763.7 LOAD: AVG 0.119152 MAX 0.161791 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: TIME 10763.7 LOAD: AVG 0.119152 MAX 0.161791 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.059 MB LDB: ============== END OF LOAD BALANCING =============== 10763.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10763.7 WRITING COORDINATES TO DCD FILE MD.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: 4125000 11.0664 3.83816 114.734 3.83809 -128.58 -37.8442 114.733 -37.8405 17.2512 GPRESSURE: 4125000 -1.72974 37.4362 -12.2113 60.8502 7.84859 -33.337 196.252 -67.6358 -9.37677 PRESSAVG: 4125000 -20.9846 10.1675 -0.531905 10.1675 22.8255 -4.45299 -0.531876 -4.45303 -5.55809 GPRESSAVG: 4125000 -20.8876 10.3551 -0.561641 10.1049 22.6049 -4.00671 -0.304907 -5.10172 -5.57518 TIMING: 4125000 CPU: 10762.3, 0.00286147/step Wall: 10762.3, 0.00286147/step, 4.66976 hours remaining, 211.953125 MB of memory in use. ENERGY: 4125000 601.1589 1793.1680 1732.7937 97.9604 -212233.0092 18196.7793 0.0000 0.0000 34811.5462 -154999.6026 301.9038 -189811.1488 -154909.6117 300.4026 -33.4208 -1.0860 562289.1234 -1.2390 -1.2860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4125000 PRESSURE: 4126000 162.343 -35.268 31.4899 -35.2673 -73.0314 -78.3737 31.4892 -78.3728 43.7697 GPRESSURE: 4126000 194.464 -30.3958 24.2077 -39.9869 -41.6095 -106.048 -51.7526 -169.626 75.1529 PRESSAVG: 4126000 -9.94377 -20.6583 -8.27068 -20.6583 42.3377 -8.70506 -8.27068 -8.70513 -14.992 GPRESSAVG: 4126000 -9.77654 -20.8954 -8.31418 -20.4727 42.391 -8.88406 -7.94124 -8.67103 -14.8888 TIMING: 4126000 CPU: 10764.9, 0.00255602/step Wall: 10764.9, 0.00255602/step, 4.17057 hours remaining, 211.953125 MB of memory in use. ENERGY: 4126000 586.9188 1791.9869 1754.4749 94.3554 -212511.5347 18291.2640 0.0000 0.0000 34597.3944 -155395.1402 300.0465 -189992.5346 -155305.3355 299.7745 44.3605 76.0026 559624.5993 5.8006 5.9086 PRESSURE: 4127000 114.59 -78.0932 181.941 -78.0923 138.173 -66.3312 181.941 -66.3314 231.221 GPRESSURE: 4127000 136.958 -70.4222 132.07 -74.6603 198.828 -130.839 221.6 -108.543 255.61 PRESSAVG: 4127000 -16.0322 8.40415 -6.8233 8.40415 42.881 15.0616 -6.82327 15.0616 -23.7034 GPRESSAVG: 4127000 -16.192 8.52654 -6.60078 8.45492 42.6387 14.6752 -7.03038 15.0459 -23.4774 TIMING: 4127000 CPU: 10767.4, 0.00256003/step Wall: 10767.4, 0.00256003/step, 4.1764 hours remaining, 211.953125 MB of memory in use. ENERGY: 4127000 602.2246 1738.9983 1704.1051 97.0990 -212731.2786 18723.2946 0.0000 0.0000 34708.4379 -155157.1190 301.0096 -189865.5569 -155055.9985 298.9184 161.3279 197.1320 562710.6660 1.0485 0.9897 PRESSURE: 4128000 135.246 -31.5489 14.0122 -31.5499 78.0331 29.9996 14.0132 29.9995 271.222 GPRESSURE: 4128000 146.672 40.8429 -101.474 -38.3994 117.763 25.4348 26.2619 36.9608 325.233 PRESSAVG: 4128000 7.74771 25.2625 -14.1296 25.2625 19.2552 15.6253 -14.1297 15.6253 1.59587 GPRESSAVG: 4128000 7.84236 25.4422 -14.2502 25.0269 19.3298 15.6347 -14.6733 15.8552 1.26652 TIMING: 4128000 CPU: 10770, 0.00255817/step Wall: 10770, 0.00255817/step, 4.17267 hours remaining, 211.953125 MB of memory in use. ENERGY: 4128000 566.7127 1752.8008 1731.5883 102.5880 -212653.1193 18440.8170 0.0000 0.0000 34525.6547 -155532.9577 299.4244 -190058.6125 -155439.9905 298.9571 161.5001 196.5558 560256.8490 9.5329 9.4795 LDB: ============= START OF LOAD BALANCING ============== 10774 LDB: ============== END OF LOAD BALANCING =============== 10774 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10774 LDB: ============= START OF LOAD BALANCING ============== 10774.3 LDB: Largest compute 5841 load 0.024802 is 20.8% of average load 0.119229 LDB: Average compute 0.001334 is 1.1% of average load 0.119229 LDB: TIME 10774.3 LOAD: AVG 0.119229 MAX 0.161996 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.445 MB LDB: TIME 10774.3 LOAD: AVG 0.119229 MAX 0.161996 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: TIME 10774.3 LOAD: AVG 0.119229 MAX 0.161996 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10774.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10774.3 PRESSURE: 4129000 -67.0878 83.2249 -26.1745 83.2249 -45.8208 -47.1653 -26.1737 -47.1659 46.864 GPRESSURE: 4129000 -9.75179 95.3644 16.0183 78.965 -10.2713 -3.69324 -51.691 -78.1803 63.6475 PRESSAVG: 4129000 15.1686 -15.0427 -9.25074 -15.0427 -0.444295 -1.24557 -9.25071 -1.2455 -2.03838 GPRESSAVG: 4129000 14.9934 -14.7968 -9.13177 -14.9301 -0.635161 -1.15822 -8.87889 -1.1206 -1.96481 TIMING: 4129000 CPU: 10772.6, 0.00257497/step Wall: 10772.6, 0.00257497/step, 4.19935 hours remaining, 211.316406 MB of memory in use. ENERGY: 4129000 631.3925 1787.0438 1729.9514 90.1631 -212121.8303 18319.0317 0.0000 0.0000 34445.6141 -155118.6336 298.7302 -189564.2477 -155028.7838 299.5161 -22.0149 14.5415 560008.2446 4.2287 4.1311 WRITING COORDINATES TO DCD FILE MD.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: 4130000 185.237 124.73 22.9844 124.729 7.95572 157.489 22.9847 157.489 63.5072 GPRESSURE: 4130000 204.782 101.891 -32.7766 181.748 82.2138 92.7023 5.73064 82.361 65.2118 PRESSAVG: 4130000 9.81985 19.4534 -19.8328 19.4534 2.99201 25.2348 -19.8328 25.2348 6.16101 GPRESSAVG: 4130000 9.88569 19.6391 -19.7186 19.3269 3.1285 25.2278 -19.9716 24.8714 6.01006 TIMING: 4130000 CPU: 10775.1, 0.00258643/step Wall: 10775.1, 0.00258643/step, 4.21731 hours remaining, 211.316406 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: 4130000 563.3062 1761.3869 1774.7354 109.8601 -212200.6769 18428.0175 0.0000 0.0000 34526.8063 -155036.5644 299.4344 -189563.3708 -154951.9909 300.2370 85.5668 117.4027 564156.0460 6.3243 6.3414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4130000 PRESSURE: 4131000 -228.153 114.127 138.498 114.128 -36.9116 -43.7343 138.498 -43.7354 149.345 GPRESSURE: 4131000 -252.505 174.316 260.121 -15.6878 45.091 73.5547 108.987 -54.1289 203.618 PRESSAVG: 4131000 10.0206 8.72889 3.51728 8.72889 13.3785 10.1633 3.51731 10.1633 -20.402 GPRESSAVG: 4131000 9.87453 8.431 3.01676 8.71416 13.256 10.2383 3.39358 10.3333 -20.0722 TIMING: 4131000 CPU: 10777.7, 0.00257158/step Wall: 10777.7, 0.00257158/step, 4.19239 hours remaining, 211.316406 MB of memory in use. ENERGY: 4131000 610.5258 1807.3648 1728.7195 98.2152 -211943.8537 18192.6846 0.0000 0.0000 34582.6254 -154923.7183 299.9185 -189506.3437 -154838.0229 299.9211 -38.5730 -1.2652 563298.0849 0.9990 1.0194 PRESSURE: 4132000 39.715 -28.6958 146.948 -28.6951 8.62127 -269.497 146.948 -269.498 33.6688 GPRESSURE: 4132000 94.7054 -50.6401 57.0768 -52.6019 64.6459 -296.819 172.22 -292.496 12.9542 PRESSAVG: 4132000 8.03927 -0.745942 20.1734 -0.745903 9.96282 22.6358 20.1734 22.6358 8.4865 GPRESSAVG: 4132000 8.09071 -0.779062 20.3705 -0.630685 10.2107 22.8465 20.2699 22.322 8.02266 TIMING: 4132000 CPU: 10780.3, 0.00256744/step Wall: 10780.3, 0.00256744/step, 4.18493 hours remaining, 211.316406 MB of memory in use. ENERGY: 4132000 590.5143 1821.5062 1710.4603 97.8408 -211816.2508 18230.2248 0.0000 0.0000 34479.2502 -154886.4541 299.0219 -189365.7043 -154792.3203 300.1275 27.3350 57.4352 562462.0010 8.8295 8.7747 LDB: ============= START OF LOAD BALANCING ============== 10784.3 LDB: ============== END OF LOAD BALANCING =============== 10784.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10784.3 LDB: ============= START OF LOAD BALANCING ============== 10784.6 LDB: Largest compute 5841 load 0.024974 is 21.0% of average load 0.119209 LDB: Average compute 0.001337 is 1.1% of average load 0.119209 LDB: TIME 10784.6 LOAD: AVG 0.119209 MAX 0.162728 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.145 MB LDB: TIME 10784.6 LOAD: AVG 0.119209 MAX 0.162728 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.148 MB LDB: TIME 10784.6 LOAD: AVG 0.119209 MAX 0.162728 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.148 MB LDB: ============== END OF LOAD BALANCING =============== 10784.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10784.6 PRESSURE: 4133000 130.1 71.4076 -86.6846 71.4074 103.757 30.6837 -86.685 30.6823 181.996 GPRESSURE: 4133000 168.92 80.3658 -140.795 106.138 98.5678 94.8368 -51.4271 40.9937 243.558 PRESSAVG: 4133000 31.1691 -31.2484 19.2085 -31.2484 4.34254 13.3936 19.2086 13.3937 -22.6154 GPRESSAVG: 4133000 31.2061 -30.9526 19.4113 -31.1513 4.08365 13.4698 18.9162 13.3248 -22.5931 TIMING: 4133000 CPU: 10782.9, 0.00258327/step Wall: 10782.9, 0.00258327/step, 4.21001 hours remaining, 210.917969 MB of memory in use. ENERGY: 4133000 623.2618 1690.7964 1757.3308 95.1191 -212451.6394 18507.4660 0.0000 0.0000 34580.9271 -155196.7381 299.9037 -189777.6652 -155092.0575 299.8659 138.6179 170.3484 561526.3186 4.2988 4.2322 PRESSURE: 4134000 478.714 -162.978 37.243 -162.978 -60.213 9.53412 37.2439 9.53487 204.994 GPRESSURE: 4134000 458.866 -226.858 51.0512 -150.136 4.0844 68.9384 16.6281 -9.61422 258.929 PRESSAVG: 4134000 38.1271 -15.0351 -12.5008 -15.035 -30.843 -14.679 -12.5008 -14.679 3.45555 GPRESSAVG: 4134000 38.274 -14.8524 -12.3365 -15.295 -30.8687 -14.6516 -12.3638 -14.4769 3.4475 TIMING: 4134000 CPU: 10785.4, 0.00256446/step Wall: 10785.4, 0.00256446/step, 4.17865 hours remaining, 210.917969 MB of memory in use. ENERGY: 4134000 581.6083 1795.6100 1741.1868 104.4809 -212878.3475 18513.2689 0.0000 0.0000 34440.3614 -155701.8311 298.6847 -190142.1925 -155610.7260 298.8928 207.8319 240.6262 559833.9197 3.5799 3.6176 PRESSURE: 4135000 44.6435 22.5948 -123.003 22.5949 -6.49116 -4.58151 -123.002 -4.58047 232.284 GPRESSURE: 4135000 109.257 45.4674 -227.303 16.3344 20.5207 27.2301 -58.7883 30.5204 241.485 PRESSAVG: 4135000 -1.60943 -19.8615 4.36919 -19.8615 11.0035 -5.65901 4.36921 -5.659 -24.8387 GPRESSAVG: 4135000 -1.53152 -20.4103 4.169 -19.4287 10.8986 -5.83026 4.44826 -5.69331 -24.9518 TIMING: 4135000 CPU: 10788, 0.00255785/step Wall: 10788, 0.00255785/step, 4.16716 hours remaining, 210.917969 MB of memory in use. ENERGY: 4135000 571.3030 1756.5627 1728.5267 107.4185 -212585.6259 18519.8932 0.0000 0.0000 34458.9842 -155442.9376 298.8462 -189901.9218 -155353.8638 298.1753 90.1456 123.7542 562548.8473 -5.1482 -5.1949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4135000 WRITING COORDINATES TO DCD FILE MD.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 -1.00729 -243.983 22.4154 -243.983 -49.4366 -117.558 22.415 -117.56 201.154 GPRESSURE: 4136000 79.789 -245.738 -14.9317 -151.165 -59.628 -195.234 38.6937 -54.7844 224.74 PRESSAVG: 4136000 21.883 -9.2364 2.92941 -9.23643 17.5776 -10.5848 2.92941 -10.5848 -25.6222 GPRESSAVG: 4136000 21.6616 -8.99981 3.4035 -9.53924 17.6862 -10.6177 2.92173 -10.3357 -25.7608 TIMING: 4136000 CPU: 10790.7, 0.00266731/step Wall: 10790.7, 0.00266731/step, 4.34476 hours remaining, 210.917969 MB of memory in use. ENERGY: 4136000 626.8443 1830.7243 1764.2516 102.1998 -212721.4213 18375.4193 0.0000 0.0000 34557.4067 -155464.5753 299.6998 -190021.9820 -155372.0931 298.7997 50.2369 81.6337 560462.4746 4.6128 4.5290 LDB: ============= START OF LOAD BALANCING ============== 10794.7 LDB: ============== END OF LOAD BALANCING =============== 10794.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10794.7 LDB: ============= START OF LOAD BALANCING ============== 10794.9 LDB: Largest compute 5841 load 0.024752 is 20.8% of average load 0.119202 LDB: Average compute 0.001333 is 1.1% of average load 0.119202 LDB: TIME 10795 LOAD: AVG 0.119202 MAX 0.162036 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.461 MB LDB: TIME 10795 LOAD: AVG 0.119202 MAX 0.162036 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.531 MB LDB: TIME 10795 LOAD: AVG 0.119202 MAX 0.162036 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10795 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 PRESSURE: 4137000 243.062 -18.2607 -83.6335 -18.2607 308.866 -73.0155 -83.6322 -73.0147 -113.596 GPRESSURE: 4137000 275.446 -45.7709 -106.5 -9.04157 322.591 -89.731 -109.124 -110.923 -62.5094 PRESSAVG: 4137000 -14.1241 4.4572 13.9231 4.45723 5.02743 -4.14101 13.9232 -4.14099 -0.337517 GPRESSAVG: 4137000 -14.462 4.6781 13.965 4.59016 5.03364 -3.91506 14.0207 -4.40373 0.0506904 TIMING: 4137000 CPU: 10793.2, 0.00257874/step Wall: 10793.2, 0.00257874/step, 4.19976 hours remaining, 210.156250 MB of memory in use. ENERGY: 4137000 615.1612 1822.9040 1741.1182 101.1948 -212737.8161 18521.2431 0.0000 0.0000 34403.0562 -155533.1385 298.3611 -189936.1948 -155439.7613 298.9239 146.1108 178.5094 560592.3391 -3.1447 -3.1259 PRESSURE: 4138000 140.925 -116.697 -109.016 -116.697 39.0402 -121.996 -109.015 -121.996 113.83 GPRESSURE: 4138000 175.223 -151.338 -96.8246 -98.098 94.0164 -187.963 -145.156 -80.6205 129.152 PRESSAVG: 4138000 9.21682 4.85202 -4.52453 4.852 -18.1256 -5.7832 -4.52454 -5.78322 7.43606 GPRESSAVG: 4138000 9.4428 4.78252 -4.52728 4.77906 -17.9732 -6.10819 -4.27407 -5.45273 7.1537 TIMING: 4138000 CPU: 10795.8, 0.00255964/step Wall: 10795.8, 0.00255964/step, 4.16795 hours remaining, 210.156250 MB of memory in use. ENERGY: 4138000 585.8165 1767.8944 1730.0182 101.3074 -212827.9218 18544.5963 0.0000 0.0000 34526.4958 -155571.7932 299.4317 -190098.2890 -155482.5365 298.8561 97.9316 132.7971 560325.8487 -0.4909 -0.4589 PRESSURE: 4139000 -272.576 -197.769 -59.4567 -197.771 -29.3494 -90.1382 -59.4559 -90.1381 234.871 GPRESSURE: 4139000 -227.067 -162.419 -103.119 -180.598 -5.17317 -92.5663 19.154 -74.3384 262.932 PRESSAVG: 4139000 -30.6051 -5.78436 4.97778 -5.78432 20.832 -6.23964 4.97779 -6.23968 6.73456 GPRESSAVG: 4139000 -30.979 -5.63093 5.22094 -5.8804 20.9743 -6.05453 4.31895 -6.07348 6.84598 TIMING: 4139000 CPU: 10798.4, 0.00256254/step Wall: 10798.4, 0.00256254/step, 4.17196 hours remaining, 210.156250 MB of memory in use. ENERGY: 4139000 597.9099 1795.9514 1774.6401 98.5177 -212464.4593 18172.3220 0.0000 0.0000 34512.6261 -155512.4923 299.3114 -190025.1184 -155426.9319 299.2063 -22.3514 10.2308 561760.4452 -1.0128 -1.0529 PRESSURE: 4140000 -128.875 68.6421 -50.6633 68.6419 -193.97 -40.7963 -50.6617 -40.795 125.745 GPRESSURE: 4140000 -100.454 37.7935 -48.6255 115.155 -135.838 53.3366 -125.371 -46.9309 128.375 PRESSAVG: 4140000 -7.55588 -23.0409 -3.09238 -23.0409 25.5871 3.84671 -3.09243 3.84669 -4.13597 GPRESSAVG: 4140000 -7.59436 -23.634 -3.65817 -22.8064 25.6573 4.05667 -2.82924 3.55176 -4.30964 TIMING: 4140000 CPU: 10800.9, 0.00256529/step Wall: 10800.9, 0.00256529/step, 4.17573 hours remaining, 210.156250 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: 4140000 610.1127 1825.1303 1722.4416 94.4205 -212194.3258 18090.0314 0.0000 0.0000 34627.7374 -155224.4519 300.3097 -189852.1893 -155135.0874 299.5291 -65.6997 -35.9723 561047.4749 4.6318 4.5844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4140000 WRITING COORDINATES TO DCD FILE MD.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 ============== 10805 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10805 LDB: =============== DONE WITH MIGRATION ================ 10805 LDB: ============= START OF LOAD BALANCING ============== 10805.2 LDB: Largest compute 5841 load 0.024346 is 20.4% of average load 0.119203 LDB: Average compute 0.001344 is 1.1% of average load 0.119203 LDB: TIME 10805.2 LOAD: AVG 0.119203 MAX 0.161879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.098 MB LDB: TIME 10805.2 LOAD: AVG 0.119203 MAX 0.161879 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.098 MB LDB: TIME 10805.2 LOAD: AVG 0.119203 MAX 0.161879 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.098 MB LDB: ============== END OF LOAD BALANCING =============== 10805.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10805.3 PRESSURE: 4141000 242.888 -79.6479 -18.8272 -79.648 147.799 -55.9349 -18.8278 -55.9342 89.6531 GPRESSURE: 4141000 272.523 13.733 -89.8402 -119.39 195.458 6.54685 48.3552 -31.8448 101.772 PRESSAVG: 4141000 22.8157 -11.797 -1.6143 -11.7969 -4.16293 -14.6836 -1.61429 -14.6836 -19.2103 GPRESSAVG: 4141000 23.0199 -11.63 -1.37134 -11.9638 -4.53803 -14.9606 -1.95593 -14.5996 -18.8331 TIMING: 4141000 CPU: 10803.5, 0.00260797/step Wall: 10803.5, 0.00260797/step, 4.24448 hours remaining, 210.867188 MB of memory in use. ENERGY: 4141000 612.4231 1787.5489 1742.2789 101.6117 -212241.2659 18303.8121 0.0000 0.0000 34558.7981 -155134.7930 299.7118 -189693.5912 -155042.3139 299.5897 160.1133 189.9173 560139.9627 -0.1859 -0.1171 PRESSURE: 4142000 7.51317 -36.0721 -44.3157 -36.0726 -218.006 -118.775 -44.3158 -118.774 268.864 GPRESSURE: 4142000 44.9938 -49.101 -31.5205 -3.15994 -143.226 -165.712 -118.126 -94.0594 248.746 PRESSAVG: 4142000 -3.42358 -4.77763 -4.61061 -4.77761 5.16161 11.3938 -4.6106 11.3939 12.9721 GPRESSAVG: 4142000 -3.65106 -5.30491 -4.82344 -4.52306 5.32627 11.674 -4.23322 11.3313 13.0774 TIMING: 4142000 CPU: 10806.1, 0.00256718/step Wall: 10806.1, 0.00256718/step, 4.17738 hours remaining, 210.867188 MB of memory in use. ENERGY: 4142000 600.4952 1778.6689 1751.7970 100.0952 -212041.2586 18210.6545 0.0000 0.0000 34587.4256 -155012.1221 299.9601 -189599.5477 -154919.3053 299.5942 19.4571 50.1714 561622.7529 4.9034 4.9175 PRESSURE: 4143000 -167.319 113.975 181.392 113.975 -99.8131 -70.4357 181.392 -70.4359 -428.46 GPRESSURE: 4143000 -179.535 105.757 130.021 -5.61594 -95.0516 -73.1884 210.323 -92.5019 -308.766 PRESSAVG: 4143000 -13.4573 23.0141 34.7614 23.014 15.7436 -23.3838 34.7614 -23.3838 22.6107 GPRESSAVG: 4143000 -13.6152 22.9564 35.0672 22.8712 16.0479 -23.5217 34.8504 -23.5699 22.5652 TIMING: 4143000 CPU: 10808.7, 0.00255762/step Wall: 10808.7, 0.00255762/step, 4.16111 hours remaining, 210.867188 MB of memory in use. ENERGY: 4143000 602.7958 1757.1511 1728.9679 103.4289 -211755.2913 17810.6853 0.0000 0.0000 34658.1892 -155094.0731 300.5738 -189752.2623 -155001.8508 300.3912 -231.8639 -194.4506 561822.3409 8.2990 8.3326 PRESSURE: 4144000 -20.9198 127.75 121.312 127.749 -174.905 -83.2419 121.312 -83.2418 -172.05 GPRESSURE: 4144000 6.45318 126.845 66.2539 60.7696 -101.794 -26.8217 117.291 -118.997 -164.226 PRESSAVG: 4144000 32.3681 34.5895 -24.2477 34.5896 -32.7852 3.815 -24.2477 3.81501 0.375056 GPRESSAVG: 4144000 32.6552 34.8882 -24.7881 34.8385 -32.7762 3.93883 -24.2531 3.46014 -0.0401379 TIMING: 4144000 CPU: 10811.2, 0.00255763/step Wall: 10811.2, 0.00255763/step, 4.16042 hours remaining, 210.867188 MB of memory in use. ENERGY: 4144000 626.8287 1775.7229 1720.1573 96.1025 -212317.8390 18177.2380 0.0000 0.0000 34710.0973 -155211.6923 301.0240 -189921.7896 -155117.0889 299.6294 -122.6249 -86.5223 563040.8683 -0.0140 -0.0537 LDB: ============= START OF LOAD BALANCING ============== 10815.2 LDB: ============== END OF LOAD BALANCING =============== 10815.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10815.2 LDB: ============= START OF LOAD BALANCING ============== 10815.5 LDB: Largest compute 5841 load 0.024093 is 20.2% of average load 0.119176 LDB: Average compute 0.001338 is 1.1% of average load 0.119176 LDB: TIME 10815.5 LOAD: AVG 0.119176 MAX 0.161411 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.277 MB LDB: TIME 10815.5 LOAD: AVG 0.119176 MAX 0.161411 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: TIME 10815.5 LOAD: AVG 0.119176 MAX 0.161411 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10815.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10815.5 PRESSURE: 4145000 163.295 125.261 -2.3124 125.26 -310.553 104.771 -2.31175 104.772 64.9924 GPRESSURE: 4145000 223.946 140.78 -16.0699 147.212 -287.411 74.4698 36.697 189.499 72.0331 PRESSAVG: 4145000 -4.83012 -24.2452 -9.98792 -24.2452 -9.23047 -22.1384 -9.98788 -22.1383 14.3196 GPRESSAVG: 4145000 -5.04148 -23.745 -9.5816 -24.8662 -9.40739 -21.8872 -9.98041 -21.7147 14.7584 TIMING: 4145000 CPU: 10813.8, 0.0025749/step Wall: 10813.8, 0.0025749/step, 4.18778 hours remaining, 211.257812 MB of memory in use. ENERGY: 4145000 622.2903 1780.2533 1740.2267 101.5772 -212582.1500 18360.1494 0.0000 0.0000 34609.2826 -155368.3705 300.1496 -189977.6531 -155276.6804 299.2332 -27.4221 2.8562 562493.0664 0.0864 0.1032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4145000 WRITING COORDINATES TO DCD FILE MD.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 175.894 0.195711 -47.7279 0.195603 132.333 -95.7699 -47.7287 -95.7703 -14.4971 GPRESSURE: 4146000 173.632 4.8494 12.1079 38.9771 210.362 -80.6736 -89.7234 -140.884 17.3033 PRESSAVG: 4146000 24.4099 -0.415197 6.4803 -0.415238 -31.6506 -22.7231 6.48034 -22.7231 7.44404 GPRESSAVG: 4146000 24.7356 -1.06559 6.57657 0.0967279 -31.4013 -23.2645 6.29691 -22.4302 7.09516 TIMING: 4146000 CPU: 10816.4, 0.00258288/step Wall: 10816.4, 0.00258288/step, 4.20005 hours remaining, 211.457031 MB of memory in use. ENERGY: 4146000 596.6625 1779.4559 1713.1157 90.5978 -212111.9932 18446.5258 0.0000 0.0000 34551.1051 -154934.5304 299.6451 -189485.6355 -154844.2472 299.6040 97.9098 133.7658 561735.7630 0.0678 0.1431 PRESSURE: 4147000 72.9446 17.604 -196.035 17.604 -123.253 134.554 -196.036 134.555 -186.921 GPRESSURE: 4147000 57.0107 74.0252 -228.523 5.70628 -35.3989 72.1823 -187.86 131.019 -161.616 PRESSAVG: 4147000 33.1568 -27.5361 -17.5834 -27.5362 -2.24061 -9.84743 -17.5834 -9.84741 -36.7708 GPRESSAVG: 4147000 33.3025 -26.9808 -17.714 -27.4394 -2.51097 -9.73817 -17.2663 -10.0983 -36.6214 TIMING: 4147000 CPU: 10818.9, 0.00256161/step Wall: 10818.9, 0.00256161/step, 4.16475 hours remaining, 211.457031 MB of memory in use. ENERGY: 4147000 613.4679 1806.1341 1733.4871 105.6957 -211755.8053 18048.0641 0.0000 0.0000 34419.8109 -155029.1454 298.5064 -189448.9563 -154936.3569 300.0136 -79.0767 -46.6680 562757.3664 -1.9515 -1.9433 PRESSURE: 4148000 -126.067 -92.4638 57.5679 -92.4646 6.31579 94.5956 57.5676 94.5948 -122.618 GPRESSURE: 4148000 -102.22 -167.961 67.2354 -22.6604 97.8406 51.7683 59.8197 110.53 -159.86 PRESSAVG: 4148000 22.444 16.3021 10.4429 16.3021 -36.1677 -24.191 10.443 -24.191 13.1532 GPRESSAVG: 4148000 22.354 16.0591 10.6296 16.0816 -36.0976 -24.2272 9.97346 -23.4619 13.2109 TIMING: 4148000 CPU: 10821.5, 0.00256048/step Wall: 10821.5, 0.00256048/step, 4.16221 hours remaining, 211.457031 MB of memory in use. ENERGY: 4148000 562.6734 1761.4083 1733.2431 99.8829 -212405.2119 18222.3119 0.0000 0.0000 34449.3143 -155576.3780 298.7623 -190025.6923 -155486.6932 299.6500 -80.7897 -54.7465 562744.3211 -0.1901 -0.1775 LDB: ============= START OF LOAD BALANCING ============== 10825.5 LDB: ============== END OF LOAD BALANCING =============== 10825.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10825.5 LDB: ============= START OF LOAD BALANCING ============== 10825.8 LDB: Largest compute 5841 load 0.023069 is 19.4% of average load 0.119163 LDB: Average compute 0.001346 is 1.1% of average load 0.119163 LDB: TIME 10825.8 LOAD: AVG 0.119163 MAX 0.160972 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.281 MB LDB: TIME 10825.8 LOAD: AVG 0.119163 MAX 0.160972 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.281 MB LDB: TIME 10825.8 LOAD: AVG 0.119163 MAX 0.160972 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.281 MB LDB: ============== END OF LOAD BALANCING =============== 10825.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10825.8 PRESSURE: 4149000 -168.768 -83.8741 -176.537 -83.8752 -30.3135 60.872 -176.538 60.8723 -177.16 GPRESSURE: 4149000 -174.904 -79.9424 -102.058 -68.8127 43.4165 73.0049 -236.458 3.10076 -144.86 PRESSAVG: 4149000 -9.31927 5.7575 -6.46439 5.75752 12.331 -15.715 -6.46444 -15.715 -11.792 GPRESSAVG: 4149000 -9.30912 5.63363 -6.815 5.95549 12.4073 -15.5911 -5.93243 -16.0381 -11.7782 TIMING: 4149000 CPU: 10824.1, 0.00256816/step Wall: 10824.1, 0.00256816/step, 4.17398 hours remaining, 212.796875 MB of memory in use. ENERGY: 4149000 586.6779 1763.4519 1741.4550 102.0742 -212059.1461 18129.4509 0.0000 0.0000 34317.6319 -155418.4043 297.6203 -189736.0362 -155327.9792 298.8955 -125.4138 -92.1161 561310.4232 -2.9268 -2.8934 PRESSURE: 4150000 -582.268 65.6525 67.0875 65.6531 -287.273 -17.8361 67.0892 -17.8364 -106.187 GPRESSURE: 4150000 -542.84 58.4302 58.3109 74.7982 -240.768 -135.467 -1.83731 -54.7739 -98.2346 PRESSAVG: 4150000 -24.1271 46.7792 4.02895 46.7792 36.6689 6.86294 4.02899 6.8629 -8.03176 GPRESSAVG: 4150000 -24.0963 46.7944 4.18429 46.5681 36.8416 6.80365 4.21934 6.75802 -8.11251 TIMING: 4150000 CPU: 10826.6, 0.00255917/step Wall: 10826.6, 0.00255917/step, 4.15866 hours remaining, 212.996094 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: 4150000 602.0092 1744.0282 1731.2412 93.5185 -211690.9514 17879.9676 0.0000 0.0000 34401.7265 -155238.4603 298.3496 -189640.1867 -155139.4967 299.4913 -325.2427 -293.9475 563021.2850 1.5033 1.5442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4150000 WRITING COORDINATES TO DCD FILE MD.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 14.551 114.614 -40.1022 114.615 -101.816 70.4391 -40.1018 70.4393 -12.3764 GPRESSURE: 4151000 59.7734 68.7153 -191.027 165.83 -65.8991 147.439 81.1362 51.6112 11.8943 PRESSAVG: 4151000 2.15917 -3.44611 -3.8768 -3.44612 -1.39133 -51.2487 -3.87677 -51.2487 2.69933 GPRESSAVG: 4151000 2.17025 -3.59524 -3.9748 -3.34744 -1.42452 -51.5745 -4.31127 -51.2889 2.51211 TIMING: 4151000 CPU: 10829.2, 0.00261487/step Wall: 10829.2, 0.00261487/step, 4.24844 hours remaining, 213.121094 MB of memory in use. ENERGY: 4151000 590.0186 1769.1943 1740.7526 92.8583 -211884.3283 18087.3648 0.0000 0.0000 34450.7043 -155153.4354 298.7744 -189604.1397 -155047.4819 300.2684 -33.2137 1.9228 561132.0090 1.1557 1.0859 PRESSURE: 4152000 -91.6925 4.9773 -16.4543 4.9776 12.6115 -64.2636 -16.4546 -64.2652 67.6151 GPRESSURE: 4152000 -63.6893 18.6545 47.8695 -34.9583 25.6439 -83.0318 -79.2393 -94.4874 127.822 PRESSAVG: 4152000 18.2407 20.8545 8.6504 20.8545 -8.12636 -0.464126 8.65038 -0.464166 -11.8037 GPRESSAVG: 4152000 18.1266 21.2523 8.87119 20.6166 -8.1086 -0.400569 8.31503 -0.46298 -11.6208 TIMING: 4152000 CPU: 10831.8, 0.0025607/step Wall: 10831.8, 0.0025607/step, 4.15971 hours remaining, 213.121094 MB of memory in use. ENERGY: 4152000 573.6277 1758.2060 1741.5157 90.6365 -211985.6649 18320.7135 0.0000 0.0000 34361.0721 -155139.8935 297.9970 -189500.9655 -155048.3962 299.4214 -3.8220 29.9255 563548.2406 -0.5631 -0.5343 LDB: ============= START OF LOAD BALANCING ============== 10835.8 LDB: ============== END OF LOAD BALANCING =============== 10835.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10835.8 LDB: ============= START OF LOAD BALANCING ============== 10836.1 LDB: Largest compute 5841 load 0.025870 is 21.7% of average load 0.119155 LDB: Average compute 0.001346 is 1.1% of average load 0.119155 LDB: TIME 10836.1 LOAD: AVG 0.119155 MAX 0.160129 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.801 MB LDB: TIME 10836.1 LOAD: AVG 0.119155 MAX 0.160129 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: TIME 10836.1 LOAD: AVG 0.119155 MAX 0.160129 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10836.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10836.1 PRESSURE: 4153000 -8.75587 -45.7177 13.5475 -45.7179 -149.979 -43.1694 13.5483 -43.1701 307.265 GPRESSURE: 4153000 -10.4349 -110.499 -24.6994 2.22762 -85.1098 -27.3094 3.32244 -43.9737 346.24 PRESSAVG: 4153000 -23.5566 17.98 26.5296 17.98 4.18212 -6.32379 26.5296 -6.32382 10.783 GPRESSAVG: 4153000 -23.378 17.6806 26.03 18.3394 4.43627 -6.25934 27.2109 -6.14487 10.3734 TIMING: 4153000 CPU: 10834.4, 0.00258623/step Wall: 10834.4, 0.00258623/step, 4.20046 hours remaining, 210.746094 MB of memory in use. ENERGY: 4153000 603.1725 1783.8449 1747.3342 94.4858 -212273.5693 18308.8568 0.0000 0.0000 34399.2354 -155336.6398 298.3280 -189735.8752 -155242.6881 299.2369 49.5102 83.5653 561520.6484 -2.8638 -2.8561 PRESSURE: 4154000 -143.558 -109.349 37.6631 -109.349 164.91 -69.5832 37.6624 -69.5835 -54.0822 GPRESSURE: 4154000 -92.4129 -66.271 101.455 -53.3656 198.109 -37.8286 -66.468 -93.042 -29.1582 PRESSAVG: 4154000 -20.5306 22.4534 -7.15978 22.4534 -20.2058 14.6312 -7.1598 14.6312 47.5434 GPRESSAVG: 4154000 -20.7359 22.72 -7.01364 22.2574 -20.3332 14.6627 -7.83997 14.8049 47.8772 TIMING: 4154000 CPU: 10836.9, 0.00256168/step Wall: 10836.9, 0.00256168/step, 4.15988 hours remaining, 210.949219 MB of memory in use. ENERGY: 4154000 630.5667 1762.1149 1753.2421 107.4364 -212325.3151 18429.3797 0.0000 0.0000 34593.1861 -155049.3892 300.0100 -189642.5752 -154960.1821 299.9565 -10.9103 25.5127 564121.2723 2.2690 2.2693 WRITING COORDINATES TO DCD FILE MD.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: 4155000 -214.646 -220.215 -87.3924 -220.215 155.116 -160.17 -87.3925 -160.173 -188.577 GPRESSURE: 4155000 -130.877 -168.234 -10.2304 -276.915 181.673 -115.517 -221.731 -217.275 -202.375 PRESSAVG: 4155000 16.4236 -27.7568 -2.17699 -27.7567 -2.5318 -15.2129 -2.177 -15.2129 -0.818275 GPRESSAVG: 4155000 16.4617 -27.5031 -2.54473 -27.7345 -2.58024 -15.3641 -1.87659 -15.0631 -0.997493 TIMING: 4155000 CPU: 10839.5, 0.00259923/step Wall: 10839.5, 0.00259923/step, 4.22014 hours remaining, 210.949219 MB of memory in use. ENERGY: 4155000 626.7856 1796.0110 1744.2496 102.6349 -212084.0214 18169.6536 0.0000 0.0000 34558.4049 -155086.2818 299.7084 -189644.6867 -154991.2702 300.2668 -82.7024 -50.5263 561567.8888 4.3579 4.2947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4155000 PRESSURE: 4156000 -247.311 -71.4778 -121.042 -71.4785 -41.2446 80.5579 -121.043 80.5581 -200.155 GPRESSURE: 4156000 -228.247 38.3038 -107.449 -95.9652 -19.2505 98.6846 -187.707 142.237 -145.291 PRESSAVG: 4156000 31.4911 -30.6551 -35.6477 -30.6551 7.34706 20.1498 -35.6477 20.1498 -22.5699 GPRESSAVG: 4156000 31.5006 -30.6988 -35.2472 -31.0513 7.30805 20.3389 -35.7099 19.5056 -22.4735 TIMING: 4156000 CPU: 10842.1, 0.00255958/step Wall: 10842.1, 0.00255958/step, 4.15506 hours remaining, 210.949219 MB of memory in use. ENERGY: 4156000 596.9354 1774.0113 1747.5215 98.6994 -211776.2606 18041.8211 0.0000 0.0000 34601.3814 -154915.8904 300.0811 -189517.2718 -154821.4569 300.2974 -162.9037 -130.9296 563764.6515 5.4228 5.4451 LDB: ============= START OF LOAD BALANCING ============== 10846.1 LDB: ============== END OF LOAD BALANCING =============== 10846.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10846.1 LDB: ============= START OF LOAD BALANCING ============== 10846.4 LDB: Largest compute 5840 load 0.023657 is 19.8% of average load 0.119181 LDB: Average compute 0.001342 is 1.1% of average load 0.119181 LDB: TIME 10846.4 LOAD: AVG 0.119181 MAX 0.161671 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.797 MB LDB: TIME 10846.4 LOAD: AVG 0.119181 MAX 0.161671 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.867 MB LDB: TIME 10846.4 LOAD: AVG 0.119181 MAX 0.161671 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.867 MB LDB: ============== END OF LOAD BALANCING =============== 10846.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10846.4 PRESSURE: 4157000 -153.885 -186.393 -31.0871 -186.394 -54.1379 -22.4358 -31.0863 -22.4378 -48.6364 GPRESSURE: 4157000 -81.8652 -112.838 -139.117 -226.604 -35.8515 67.9907 -67.8014 13.9299 -36.9362 PRESSAVG: 4157000 17.8706 3.52 9.68666 3.52 23.5397 0.358156 9.68665 0.358203 -32.5266 GPRESSAVG: 4157000 17.5881 2.79927 9.17706 3.84113 23.8613 0.218552 10.1577 0.746151 -32.5509 TIMING: 4157000 CPU: 10844.7, 0.00257552/step Wall: 10844.7, 0.00257552/step, 4.18021 hours remaining, 211.058594 MB of memory in use. ENERGY: 4157000 625.7564 1852.2857 1736.6422 103.8797 -211800.6928 18164.7627 0.0000 0.0000 34729.2513 -154588.1149 301.1901 -189317.3662 -154487.7814 300.7583 -85.5529 -51.5510 563172.1379 2.9612 2.9662 PRESSURE: 4158000 -118.126 23.2695 -137.954 23.2688 50.9482 92.2064 -137.954 92.2083 -108.04 GPRESSURE: 4158000 -98.7764 30.3687 -159.909 33.6269 109.392 151.015 -159.247 -27.2377 -84.6258 PRESSAVG: 4158000 25.2462 -12.5023 0.358807 -12.5023 -0.0888479 8.57381 0.358836 8.57376 -32.7047 GPRESSAVG: 4158000 25.2246 -12.143 0.42535 -12.6972 0.0069639 8.35394 0.255645 8.24951 -32.7834 TIMING: 4158000 CPU: 10847.2, 0.00255506/step Wall: 10847.2, 0.00255506/step, 4.14629 hours remaining, 211.058594 MB of memory in use. ENERGY: 4158000 596.4490 1774.5721 1740.8677 90.9524 -212252.7392 18210.5628 0.0000 0.0000 34290.6123 -155548.7228 297.3860 -189839.3351 -155450.4935 299.7417 -58.4060 -24.6699 562088.7810 -2.5158 -2.5173 PRESSURE: 4159000 -141.188 87.9251 76.6662 87.9255 -61.163 -47.4554 76.6678 -47.4543 117.386 GPRESSURE: 4159000 -48.6746 74.0959 36.7963 128.032 -51.0916 -124.484 99.4507 20.4876 101.732 PRESSAVG: 4159000 33.1872 -35.3657 -1.73219 -35.3656 -16.0274 4.35317 -1.73221 4.3532 -16.5715 GPRESSAVG: 4159000 33.3686 -35.4772 -1.15776 -35.4674 -16.0343 4.24668 -2.02491 4.43877 -16.874 TIMING: 4159000 CPU: 10849.8, 0.00255711/step Wall: 10849.8, 0.00255711/step, 4.14891 hours remaining, 211.058594 MB of memory in use. ENERGY: 4159000 554.8153 1739.2908 1726.2231 99.7564 -212328.9628 18245.7534 0.0000 0.0000 34448.5450 -155514.5789 298.7556 -189963.1239 -155412.1316 298.1937 -28.3217 0.6553 562506.6865 0.1961 0.1534 PRESSURE: 4160000 112.475 64.1281 150.716 64.129 3.67505 173.198 150.717 173.197 -96.9838 GPRESSURE: 4160000 156.99 37.8169 49.0701 84.3223 -6.02259 148.604 95.0102 209.12 -30.8819 PRESSAVG: 4160000 7.40823 -9.25253 4.91268 -9.25253 -8.2126 7.60598 4.91265 7.60601 -2.19165 GPRESSAVG: 4160000 7.22323 -9.60165 4.46355 -9.13632 -8.1955 7.89354 5.0552 7.45662 -1.80022 TIMING: 4160000 CPU: 10852.3, 0.00255974/step Wall: 10852.3, 0.00255974/step, 4.15246 hours remaining, 211.058594 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: 4160000 561.3299 1786.9295 1719.9289 91.4827 -212462.4971 18329.8990 0.0000 0.0000 34532.7918 -155440.1353 299.4863 -189972.9271 -155344.9248 298.7127 6.3887 40.0286 560671.6913 -0.9987 -0.9242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4160000 WRITING COORDINATES TO DCD FILE MD.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 ============== 10856.4 LDB: ============== END OF LOAD BALANCING =============== 10856.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10856.4 LDB: ============= START OF LOAD BALANCING ============== 10856.7 LDB: Largest compute 5840 load 0.022314 is 18.7% of average load 0.119137 LDB: Average compute 0.001340 is 1.1% of average load 0.119137 LDB: TIME 10856.7 LOAD: AVG 0.119137 MAX 0.163075 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.035 MB LDB: TIME 10856.7 LOAD: AVG 0.119137 MAX 0.163075 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: TIME 10856.7 LOAD: AVG 0.119137 MAX 0.163075 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10856.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10856.7 PRESSURE: 4161000 -102.835 -24.5702 79.3493 -24.5694 76.1834 63.3943 79.3493 63.3951 -186.453 GPRESSURE: 4161000 -67.0078 36.9277 73.4532 21.4741 75.5741 18.9866 161.196 27.7796 -112.127 PRESSAVG: 4161000 24.967 -6.96279 -24.4298 -6.96281 -41.0506 25.4882 -24.4298 25.4882 20.6413 GPRESSAVG: 4161000 24.9344 -6.55446 -23.9376 -7.03342 -41.1161 25.5488 -24.6693 25.3121 20.5383 TIMING: 4161000 CPU: 10854.9, 0.00259459/step Wall: 10854.9, 0.00259459/step, 4.20828 hours remaining, 212.859375 MB of memory in use. ENERGY: 4161000 587.2786 1803.7177 1725.0596 107.1140 -211977.0978 18138.3513 0.0000 0.0000 34367.6089 -155247.9679 298.0537 -189615.5768 -155150.9316 298.8964 -71.0350 -34.5203 562685.1239 1.5192 1.4522 PRESSURE: 4162000 14.6656 64.4033 113.953 64.4042 94.2647 200.749 113.953 200.75 -162.864 GPRESSURE: 4162000 107.764 -5.75816 29.0629 75.646 108.598 250.368 85.1194 148.65 -149.78 PRESSAVG: 4162000 -35.4356 10.1625 5.37984 10.1625 41.6736 -2.76236 5.37981 -2.76237 -10.0182 GPRESSAVG: 4162000 -35.5472 9.57735 5.06525 10.2401 41.7622 -3.37748 5.79145 -2.02868 -10.0766 TIMING: 4162000 CPU: 10857.5, 0.00257012/step Wall: 10857.5, 0.00257012/step, 4.16787 hours remaining, 213.058594 MB of memory in use. ENERGY: 4162000 612.0953 1778.8656 1752.3376 99.5906 -212063.5114 18183.3035 0.0000 0.0000 34658.0608 -154979.2580 300.5727 -189637.3188 -154880.0113 299.4680 -17.9780 22.1939 563332.6397 -1.2601 -1.2872 PRESSURE: 4163000 -22.2138 -129.93 45.8109 -129.929 -152.821 78.1055 45.8101 78.1062 -0.0502586 GPRESSURE: 4163000 -19.6665 -180.021 30.8576 -96.2589 -84.4811 40.8643 87.279 50.6272 31.8735 PRESSAVG: 4163000 -13.1973 -36.8665 -8.77069 -36.8665 -15.2294 38.8818 -8.77067 38.8818 26.0519 GPRESSAVG: 4163000 -12.9024 -37.2425 -8.85625 -36.6134 -15.3555 39.1602 -9.00081 38.5549 26.0335 TIMING: 4163000 CPU: 10860.1, 0.00257011/step Wall: 10860.1, 0.00257011/step, 4.16715 hours remaining, 213.058594 MB of memory in use. ENERGY: 4163000 619.7718 1829.7142 1734.8211 99.2002 -212082.8801 18279.3607 0.0000 0.0000 34371.3827 -155148.6294 298.0865 -189520.0121 -155053.0831 299.9411 -58.3617 -24.0914 562066.2975 -0.7916 -0.7415 PRESSURE: 4164000 -269.667 -69.3363 79.2121 -69.3364 -135.002 -13.4062 79.2123 -13.4066 -17.178 GPRESSURE: 4164000 -218.9 -13.8376 51.0787 -163.834 -84.4573 -5.7672 79.719 8.05555 -0.97702 PRESSAVG: 4164000 13.091 -7.64219 13.7135 -7.64216 -5.21761 -8.70307 13.7135 -8.70305 7.04558 GPRESSAVG: 4164000 13.1087 -7.10771 13.929 -7.77083 -5.61614 -8.53762 13.8463 -8.69629 7.30601 TIMING: 4164000 CPU: 10862.6, 0.00256005/step Wall: 10862.6, 0.00256005/step, 4.15013 hours remaining, 213.058594 MB of memory in use. ENERGY: 4164000 611.0458 1856.8810 1707.8655 102.4024 -211967.1281 17932.0168 0.0000 0.0000 34480.7649 -155276.1516 299.0351 -189756.9165 -155181.1873 299.2269 -140.6158 -101.4448 561829.9325 4.9730 4.9329 LDB: ============= START OF LOAD BALANCING ============== 10866.7 LDB: ============== END OF LOAD BALANCING =============== 10866.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10866.7 LDB: ============= START OF LOAD BALANCING ============== 10866.9 LDB: Largest compute 5840 load 0.022607 is 19.0% of average load 0.119135 LDB: Average compute 0.001330 is 1.1% of average load 0.119135 LDB: TIME 10866.9 LOAD: AVG 0.119135 MAX 0.160652 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.918 MB LDB: TIME 10866.9 LOAD: AVG 0.119135 MAX 0.160652 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.121 MB LDB: TIME 10866.9 LOAD: AVG 0.119135 MAX 0.160652 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10866.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10866.9 PRESSURE: 4165000 1.63679 80.1207 -123.92 80.1214 -243.487 -85.0421 -123.919 -85.0409 -78.7455 GPRESSURE: 4165000 11.0143 2.89992 -18.7209 98.6956 -242.499 -146.24 -125.735 14.8449 9.31233 PRESSAVG: 4165000 7.12415 -12.6188 -18.3059 -12.6189 1.69934 -12.9549 -18.3059 -12.9549 -2.8599 GPRESSAVG: 4165000 7.13813 -12.3363 -17.5979 -12.6517 1.8432 -12.9903 -18.6925 -13.1247 -3.08217 TIMING: 4165000 CPU: 10865.2, 0.00257567/step Wall: 10865.2, 0.00257567/step, 4.17474 hours remaining, 210.667969 MB of memory in use. ENERGY: 4165000 609.1305 1728.1545 1762.2311 107.0953 -212059.0658 17923.9125 0.0000 0.0000 34337.4059 -155591.1361 297.7918 -189928.5420 -155500.7139 299.1795 -106.8651 -74.0573 561340.4157 1.9879 1.9664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4165000 WRITING COORDINATES TO DCD FILE MD.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 67.4513 1.19727 98.309 1.19677 323.996 -108.632 98.3099 -108.633 42.6579 GPRESSURE: 4166000 131.589 -54.5945 -33.4926 54.5156 372.663 -135.89 163.543 -90.1902 27.8716 PRESSAVG: 4166000 11.0998 -29.2202 16.3685 -29.2202 30.6774 9.9833 16.3685 9.98327 -23.812 GPRESSAVG: 4166000 11.077 -29.0823 15.678 -29.5772 30.8605 10.1142 16.7966 9.96158 -23.8043 TIMING: 4166000 CPU: 10867.8, 0.00261371/step Wall: 10867.8, 0.00261371/step, 4.23566 hours remaining, 210.871094 MB of memory in use. ENERGY: 4166000 596.4731 1834.0228 1735.1648 84.9682 -212602.0787 18578.5941 0.0000 0.0000 34606.6275 -155166.2282 300.1266 -189772.8557 -155077.4909 299.0106 144.7017 177.3746 562222.4277 5.9884 6.0444 PRESSURE: 4167000 43.0335 58.257 35.2063 58.2582 203.407 13.7059 35.2069 13.7066 -285.539 GPRESSURE: 4167000 64.0904 78.0563 -50.0166 41.0325 210.357 -39.8026 135.083 3.00808 -224.8 PRESSAVG: 4167000 -39.7842 3.82772 -0.74992 3.82771 49.3992 -2.92086 -0.749928 -2.9209 -16.5587 GPRESSAVG: 4167000 -40.1306 3.55152 -0.608315 3.81087 49.5626 -2.61942 -0.887943 -3.17416 -16.5479 TIMING: 4167000 CPU: 10870.4, 0.00256067/step Wall: 10870.4, 0.00256067/step, 4.149 hours remaining, 210.871094 MB of memory in use. ENERGY: 4167000 600.1045 1702.9337 1722.6173 97.8585 -212317.0982 18371.7559 0.0000 0.0000 34627.3210 -155194.5073 300.3061 -189821.8283 -155098.5128 299.6507 -13.0328 16.5490 563026.7421 -2.3146 -2.3719 PRESSURE: 4168000 -0.58063 -75.2454 -24.2925 -75.2457 164.694 19.162 -24.2926 19.1623 -108.736 GPRESSURE: 4168000 81.423 -24.8316 -32.8096 -77.7898 180.804 32.8145 -53.6314 -14.275 -96.8988 PRESSAVG: 4168000 -21.5193 10.2379 8.24008 10.2379 20.7917 23.6631 8.24012 23.6631 3.10215 GPRESSAVG: 4168000 -21.336 10.3378 8.46425 9.92578 20.8201 22.9622 8.52538 24.0021 3.16523 TIMING: 4168000 CPU: 10872.9, 0.00255639/step Wall: 10872.9, 0.00255639/step, 4.14135 hours remaining, 210.871094 MB of memory in use. ENERGY: 4168000 637.2593 1712.5784 1741.3195 111.9807 -212497.9565 18253.1075 0.0000 0.0000 34356.4280 -155685.2832 297.9568 -190041.7112 -155591.2237 298.9453 18.4591 55.1095 561268.3204 0.7915 0.8831 LDB: ============= START OF LOAD BALANCING ============== 10877 LDB: ============== END OF LOAD BALANCING =============== 10877 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10877 LDB: ============= START OF LOAD BALANCING ============== 10877.2 LDB: Largest compute 5840 load 0.023519 is 19.7% of average load 0.119233 LDB: Average compute 0.001334 is 1.1% of average load 0.119233 LDB: TIME 10877.2 LOAD: AVG 0.119233 MAX 0.161257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 10877.2 LOAD: AVG 0.119233 MAX 0.161257 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 10877.2 LOAD: AVG 0.119233 MAX 0.161257 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10877.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10877.2 PRESSURE: 4169000 -202.308 -50.47 -34.09 -50.4699 12.7999 -240.72 -34.0901 -240.721 -242.066 GPRESSURE: 4169000 -209.511 -35.8894 -50.5755 -106.376 58.8827 -217.836 -20.6185 -186.287 -169.637 PRESSAVG: 4169000 -4.68342 9.77148 -16.8333 9.77149 12.0576 -6.19299 -16.8333 -6.19305 18.3194 GPRESSAVG: 4169000 -4.627 9.7577 -16.8769 9.60222 12.0593 -5.37716 -17.126 -6.13982 18.4624 TIMING: 4169000 CPU: 10875.5, 0.00256773/step Wall: 10875.5, 0.00256773/step, 4.15901 hours remaining, 211.515625 MB of memory in use. ENERGY: 4169000 602.2194 1736.0666 1746.8156 102.1583 -212380.7340 18077.0754 0.0000 0.0000 34357.6698 -155758.7290 297.9675 -190116.3987 -155668.1602 298.9602 -143.8581 -106.7550 561142.8311 8.5645 8.6316 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4170000 WRITING COORDINATES TO RESTART FILE AT STEP 4170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4170000 -144.598 144.394 -76.6703 144.395 -185.868 36.1648 -76.6707 36.1644 -127.107 GPRESSURE: 4170000 -76.638 236.927 -144.592 31.2145 -145.373 -36.7298 2.19738 81.5884 -157.663 PRESSAVG: 4170000 15.9049 -9.85376 47.1235 -9.8538 -10.5973 18.6803 47.1235 18.6803 6.96575 GPRESSAVG: 4170000 16.0593 -9.93044 47.1944 -9.65489 -10.7811 18.1232 47.4562 18.2595 6.99211 TIMING: 4170000 CPU: 10878.1, 0.00259447/step Wall: 10878.1, 0.00259447/step, 4.2016 hours remaining, 211.640625 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: 4170000 586.8435 1777.5875 1733.6824 97.3074 -212147.9465 17961.2555 0.0000 0.0000 34461.9895 -155529.2807 298.8722 -189991.2702 -155438.9415 298.5261 -152.5244 -126.5578 561725.7646 4.0911 4.0901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4170000 PRESSURE: 4171000 46.0528 124.599 120.883 124.599 18.5078 237.246 120.882 237.245 31.3648 GPRESSURE: 4171000 46.9003 145.553 112.331 146.882 42.4186 245.771 56.1177 213.229 106.932 PRESSAVG: 4171000 -5.48047 -33.3954 12.186 -33.3953 -18.0856 -14.7214 12.186 -14.7215 23.6446 GPRESSAVG: 4171000 -5.72926 -33.7644 11.5249 -33.2203 -17.689 -14.6481 12.2559 -14.2564 23.4295 TIMING: 4171000 CPU: 10880.7, 0.00256395/step Wall: 10880.7, 0.00256395/step, 4.15146 hours remaining, 211.640625 MB of memory in use. ENERGY: 4171000 592.5591 1717.6776 1729.1773 97.5286 -212853.3266 18359.1042 0.0000 0.0000 34577.8405 -155779.4394 299.8770 -190357.2798 -155686.8493 298.3581 31.9751 65.4168 561737.1888 0.0262 0.0037 PRESSURE: 4172000 -51.5877 143.694 -91.6968 143.694 -31.6717 144.156 -91.697 144.155 -155.345 GPRESSURE: 4172000 -31.6551 149.344 -90.9574 139.439 58.6831 116.703 14.2082 82.6419 -160.52 PRESSAVG: 4172000 -12.8439 -5.1734 -7.53354 -5.17342 14.6287 -0.188514 -7.53353 -0.188508 -9.81978 GPRESSAVG: 4172000 -12.5076 -5.26309 -7.73295 -5.10031 14.4162 0.127282 -7.5897 -0.422716 -9.82382 TIMING: 4172000 CPU: 10883.2, 0.00257038/step Wall: 10883.2, 0.00257038/step, 4.16116 hours remaining, 211.640625 MB of memory in use. ENERGY: 4172000 573.8717 1785.9842 1716.1832 99.5922 -212565.0587 18186.2874 0.0000 0.0000 34309.0711 -155894.0690 297.5461 -190203.1401 -155794.6289 297.7881 -79.5348 -44.4974 561348.0086 -2.6783 -2.6384 LDB: ============= START OF LOAD BALANCING ============== 10887.3 LDB: ============== END OF LOAD BALANCING =============== 10887.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10887.3 LDB: ============= START OF LOAD BALANCING ============== 10887.5 LDB: Largest compute 5840 load 0.023716 is 19.9% of average load 0.119190 LDB: Average compute 0.001332 is 1.1% of average load 0.119190 LDB: TIME 10887.5 LOAD: AVG 0.11919 MAX 0.160386 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.059 MB LDB: TIME 10887.5 LOAD: AVG 0.11919 MAX 0.160386 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: TIME 10887.5 LOAD: AVG 0.11919 MAX 0.160386 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: ============== END OF LOAD BALANCING =============== 10887.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10887.6 PRESSURE: 4173000 36.439 81.3316 86.8024 81.3315 55.3658 -134.459 86.8024 -134.46 -250.26 GPRESSURE: 4173000 76.4455 141.068 45.8505 76.3839 74.8309 -47.0141 92.6301 -126.101 -217.552 PRESSAVG: 4173000 -22.254 -7.75731 -17.4653 -7.75732 13.3057 -7.88713 -17.4653 -7.88709 23.7594 GPRESSAVG: 4173000 -22.4066 -7.33239 -16.9887 -7.69641 13.3835 -7.61852 -17.6393 -7.8028 23.783 TIMING: 4173000 CPU: 10885.8, 0.00257968/step Wall: 10885.8, 0.00257968/step, 4.1755 hours remaining, 210.542969 MB of memory in use. ENERGY: 4173000 609.6275 1780.6932 1743.8804 107.5069 -212858.8901 18515.4636 0.0000 0.0000 34180.6768 -155921.0416 296.4326 -190101.7184 -155830.4776 297.3152 -52.8184 -22.0918 561211.2632 4.9370 4.9200 PRESSURE: 4174000 137.684 -3.80139 61.3561 -3.80229 293.152 -44.2777 61.3559 -44.2781 -313.476 GPRESSURE: 4174000 193.689 60.8752 12.0676 38.8427 269.866 30.2054 -14.1628 -82.6208 -249.13 PRESSAVG: 4174000 -33.5423 -3.99349 13.5948 -3.9935 24.4234 29.4454 13.5948 29.4454 18.2284 GPRESSAVG: 4174000 -33.6983 -4.28284 13.6968 -3.7491 24.2761 29.3932 13.3983 28.8518 18.5266 TIMING: 4174000 CPU: 10888.4, 0.00256597/step Wall: 10888.4, 0.00256597/step, 4.1526 hours remaining, 210.542969 MB of memory in use. ENERGY: 4174000 608.8438 1783.9438 1745.6975 92.7760 -212763.0297 18541.2254 0.0000 0.0000 34393.2334 -155597.3099 298.2760 -189990.5433 -155498.9348 298.0730 39.1201 71.4749 560320.7744 3.0365 3.0348 PRESSURE: 4175000 57.3483 -213.41 -0.416258 -213.411 70.7224 109.367 -0.415043 109.366 -80.6565 GPRESSURE: 4175000 76.9273 -97.784 64.275 -202.431 96.3226 40.0071 -7.52367 60.3005 -29.6636 PRESSAVG: 4175000 7.73074 -21.1711 4.85133 -21.171 22.3761 -7.96628 4.85132 -7.96629 -27.7178 GPRESSAVG: 4175000 7.83435 -20.6706 4.69532 -21.5697 22.5318 -8.3547 5.29715 -8.04163 -28.212 TIMING: 4175000 CPU: 10891, 0.00256948/step Wall: 10891, 0.00256948/step, 4.15756 hours remaining, 210.542969 MB of memory in use. ENERGY: 4175000 598.1409 1795.7252 1731.0478 83.2124 -212773.4831 18434.7614 0.0000 0.0000 34556.2189 -155574.3766 299.6895 -190130.5954 -155487.8748 298.6316 15.8047 47.8621 561467.3446 0.7963 0.7181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4175000 WRITING COORDINATES TO DCD FILE MD.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 -96.6045 39.6193 -308.488 39.6186 -25.1801 48.9698 -308.486 48.9702 47.9963 GPRESSURE: 4176000 -52.172 7.03128 -271.648 -5.44399 -19.7669 40.4197 -355.952 3.51283 95.6424 PRESSAVG: 4176000 -4.94657 23.3224 -17.6643 23.3224 27.5042 1.98261 -17.6643 1.98262 -32.3899 GPRESSAVG: 4176000 -5.17273 23.043 -17.1397 23.1994 27.5565 1.96458 -18.3298 2.48237 -32.1679 TIMING: 4176000 CPU: 10893.6, 0.00259126/step Wall: 10893.6, 0.00259126/step, 4.19208 hours remaining, 210.667969 MB of memory in use. ENERGY: 4176000 558.8260 1767.0610 1701.6925 113.8793 -212432.9083 18128.2645 0.0000 0.0000 34498.6707 -155664.5144 299.1904 -190163.1851 -155571.4455 298.0404 -24.5961 7.9012 561886.2283 -3.2774 -3.2614 LDB: ============= START OF LOAD BALANCING ============== 10897.6 LDB: ============== END OF LOAD BALANCING =============== 10897.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10897.6 LDB: ============= START OF LOAD BALANCING ============== 10897.8 LDB: Largest compute 5840 load 0.023163 is 19.4% of average load 0.119198 LDB: Average compute 0.001324 is 1.1% of average load 0.119198 LDB: TIME 10897.9 LOAD: AVG 0.119198 MAX 0.164454 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 10897.9 LOAD: AVG 0.119198 MAX 0.164454 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: TIME 10897.9 LOAD: AVG 0.119198 MAX 0.164454 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10897.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10897.9 PRESSURE: 4177000 6.06512 58.4152 -43.8461 58.4151 241.954 10.8851 -43.8463 10.8852 -230.052 GPRESSURE: 4177000 5.19449 13.5376 -31.773 43.6557 304.484 -40.1647 -125.473 28.5401 -195.702 PRESSAVG: 4177000 17.4169 -4.51892 -28.078 -4.51896 7.14465 -11.3297 -28.0779 -11.3297 -36.3319 GPRESSAVG: 4177000 17.5233 -4.29083 -27.9458 -4.49808 7.12643 -10.9815 -28.2124 -11.6349 -36.3334 TIMING: 4177000 CPU: 10896.1, 0.00257703/step Wall: 10896.1, 0.00257703/step, 4.16835 hours remaining, 210.031250 MB of memory in use. ENERGY: 4177000 597.8656 1719.0463 1736.0708 109.0456 -212195.2277 18238.9400 0.0000 0.0000 34459.2012 -155335.0582 298.8481 -189794.2593 -155233.1253 298.3625 5.9889 37.9920 562446.3292 -3.9235 -3.8946 PRESSURE: 4178000 151.049 -52.8284 -42.4034 -52.8286 253.081 78.274 -42.4039 78.2719 11.0695 GPRESSURE: 4178000 148.195 -7.50879 -107.922 -39.0917 284.675 80.7797 -62.8015 99.0671 97.9723 PRESSAVG: 4178000 -0.582449 -25.697 -17.6025 -25.697 28.2697 22.6026 -17.6025 22.6027 -16.7092 GPRESSAVG: 4178000 -0.761502 -25.8502 -17.9675 -25.3502 28.248 22.3732 -17.3034 22.2941 -16.5017 TIMING: 4178000 CPU: 10898.7, 0.00256033/step Wall: 10898.7, 0.00256033/step, 4.14062 hours remaining, 210.031250 MB of memory in use. ENERGY: 4178000 597.2744 1804.4415 1736.4820 101.0924 -212720.8270 18365.9343 0.0000 0.0000 34617.2704 -155498.3318 300.2189 -190115.6022 -155404.5223 299.1472 138.3996 176.9473 559322.7512 3.6593 3.6616 PRESSURE: 4179000 -91.6934 53.0031 95.5167 53.0029 -202.659 -98.6119 95.517 -98.6118 -291.19 GPRESSURE: 4179000 -138.365 93.0935 83.0466 -58.3896 -160.906 -115.681 79.7629 -65.5561 -193.071 PRESSAVG: 4179000 10.823 21.4647 0.641889 21.4647 7.40229 8.57284 0.641877 8.57286 2.27661 GPRESSAVG: 4179000 11.131 21.6765 0.842276 21.2458 7.40099 8.14509 0.77271 8.92546 2.11431 TIMING: 4179000 CPU: 10901.2, 0.00255765/step Wall: 10901.2, 0.00255765/step, 4.13557 hours remaining, 210.031250 MB of memory in use. ENERGY: 4179000 596.9772 1778.0319 1753.7573 103.0438 -212459.3478 18080.3833 0.0000 0.0000 34795.4759 -155351.6784 301.7644 -190147.1544 -155258.5087 298.8826 -195.1808 -164.1139 562647.9023 6.8340 6.8821 PRESSURE: 4180000 -134.489 75.512 -150.236 75.5113 -40.0055 -69.1171 -150.235 -69.1171 -98.6987 GPRESSURE: 4180000 -84.229 147.637 -138.32 -20.618 -0.298446 -64.7558 -75.3426 -72.7104 -102.956 PRESSAVG: 4180000 -2.46537 19.2282 -19.3569 19.2282 22.0311 5.47136 -19.3569 5.47138 -7.60375 GPRESSAVG: 4180000 -2.35617 19.0388 -19.7724 18.948 21.8514 5.74237 -19.1777 5.19098 -7.46292 TIMING: 4180000 CPU: 10903.8, 0.00255947/step Wall: 10903.8, 0.00255947/step, 4.13782 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: 4180000 572.3948 1764.8253 1747.2593 107.5596 -212042.0859 17970.5041 0.0000 0.0000 34470.1238 -155409.4190 298.9428 -189879.5428 -155313.1156 299.0854 -91.0645 -62.4945 562856.8512 3.9873 4.0108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4180000 WRITING COORDINATES TO DCD FILE MD.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 ============== 10908.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10908.9 LDB: =============== DONE WITH MIGRATION ================ 10908.9 LDB: ============= START OF LOAD BALANCING ============== 10909.2 LDB: Largest compute 5840 load 0.021980 is 18.4% of average load 0.119191 LDB: Average compute 0.001332 is 1.1% of average load 0.119191 LDB: TIME 10909.2 LOAD: AVG 0.119191 MAX 0.162609 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.086 MB LDB: TIME 10909.2 LOAD: AVG 0.119191 MAX 0.162609 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.102 MB LDB: TIME 10909.2 LOAD: AVG 0.119191 MAX 0.162609 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10909.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10909.2 PRESSURE: 4181000 -59.2857 -84.4415 63.8007 -84.44 -134.15 64.008 63.7998 64.009 -216.292 GPRESSURE: 4181000 -94.6838 -101.838 33.8934 -58.4309 -89.8837 41.1951 49.5876 -9.2098 -130.991 PRESSAVG: 4181000 -22.2187 -27.553 -9.64036 -27.553 26.2376 -24.9947 -9.64031 -24.9947 -2.65328 GPRESSAVG: 4181000 -22.3549 -27.3091 -9.34643 -27.5084 26.4587 -25.0504 -9.70598 -24.6522 -2.87137 TIMING: 4181000 CPU: 10907.5, 0.00364651/step Wall: 10907.5, 0.00364651/step, 5.89418 hours remaining, 212.285156 MB of memory in use. ENERGY: 4181000 588.7883 1768.1793 1732.9553 90.1474 -211825.8433 17997.5167 0.0000 0.0000 34409.4605 -155238.7958 298.4167 -189648.2563 -155144.8849 299.5033 -136.5760 -105.1860 562654.8520 0.4552 0.4108 PRESSURE: 4182000 -483.203 -22.1538 59.709 -22.1543 -70.345 -3.34018 59.7085 -3.34012 -174.194 GPRESSURE: 4182000 -455.333 -82.6073 80.4821 -35.2505 37.2953 -0.212249 -24.3212 -27.8669 -207.87 PRESSAVG: 4182000 -4.24889 -14.4522 -3.7965 -14.4522 17.9943 -4.6296 -3.79649 -4.62966 2.60467 GPRESSAVG: 4182000 -4.25065 -15.0653 -3.80871 -14.1423 17.9247 -4.50989 -4.23118 -4.40114 2.76864 TIMING: 4182000 CPU: 10910, 0.00255658/step Wall: 10910, 0.00255658/step, 4.13172 hours remaining, 212.285156 MB of memory in use. ENERGY: 4182000 606.9880 1789.1614 1744.9502 114.2277 -211831.3860 17875.6689 0.0000 0.0000 34453.4500 -155246.9398 298.7982 -189700.3897 -155163.5632 299.4514 -242.5810 -208.6359 562432.4891 5.4500 5.4809 PRESSURE: 4183000 -40.5115 136.281 15.3343 136.281 45.5717 95.4862 15.3348 95.4862 -164.847 GPRESSURE: 4183000 -10.7567 137.185 3.91275 137.213 64.1484 84.938 31.5981 49.866 -108.219 PRESSAVG: 4183000 16.0159 -4.23456 -1.01699 -4.23453 0.378262 20.1874 -1.01702 20.1875 0.976243 GPRESSAVG: 4183000 15.6857 -3.69757 -1.30257 -4.32209 0.36891 20.2513 -0.772725 19.9505 1.21205 TIMING: 4183000 CPU: 10912.6, 0.00255608/step Wall: 10912.6, 0.00255608/step, 4.1302 hours remaining, 212.285156 MB of memory in use. ENERGY: 4183000 572.6837 1774.0426 1722.6330 101.6921 -211962.5091 17936.7654 0.0000 0.0000 34491.7481 -155362.9440 299.1303 -189854.6922 -155269.9079 299.3641 -53.2623 -18.2757 560452.7819 5.7901 5.7555 PRESSURE: 4184000 -178.419 -195.359 91.09 -195.36 190.99 51.3098 91.0897 51.309 -192.396 GPRESSURE: 4184000 -139.044 -133.751 73.8125 -177.194 182.172 84.5905 115.801 51.2269 -125.003 PRESSAVG: 4184000 12.8926 31.1845 11.5035 31.1845 29.1176 -1.38193 11.5035 -1.38193 -33.5063 GPRESSAVG: 4184000 13.0457 31.2474 11.7655 30.8139 29.0446 -1.63395 11.4651 -1.26577 -33.8366 TIMING: 4184000 CPU: 10915.1, 0.00255309/step Wall: 10915.1, 0.00255309/step, 4.12466 hours remaining, 212.285156 MB of memory in use. ENERGY: 4184000 605.9509 1750.9643 1750.3250 95.4677 -212053.2708 18142.4328 0.0000 0.0000 34703.6378 -155004.4923 300.9679 -189708.1301 -154911.8834 300.1336 -59.9417 -27.2913 562698.8004 2.8347 2.7512 LDB: ============= START OF LOAD BALANCING ============== 10919.2 LDB: ============== END OF LOAD BALANCING =============== 10919.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10919.2 LDB: ============= START OF LOAD BALANCING ============== 10919.4 LDB: Largest compute 5841 load 0.023149 is 19.4% of average load 0.119243 LDB: Average compute 0.001333 is 1.1% of average load 0.119243 LDB: TIME 10919.4 LOAD: AVG 0.119243 MAX 0.16246 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.82 MB LDB: TIME 10919.4 LOAD: AVG 0.119243 MAX 0.16246 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.891 MB LDB: TIME 10919.4 LOAD: AVG 0.119243 MAX 0.16246 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.891 MB LDB: ============== END OF LOAD BALANCING =============== 10919.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10919.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4185000 WRITING COORDINATES TO RESTART FILE AT STEP 4185000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4185000 -7.72049 -29.5327 106.461 -29.5337 -128.194 -45.236 106.461 -45.2352 -151.138 GPRESSURE: 4185000 20.5498 -20.2782 125.592 -71.5447 -81.7368 -2.48407 38.1255 22.2528 -123.15 PRESSAVG: 4185000 20.5414 53.8841 10.4913 53.8841 -9.07542 -17.8776 10.4913 -17.8775 1.71607 GPRESSAVG: 4185000 20.2487 53.5397 10.3896 53.8694 -8.87144 -17.7386 10.4633 -18.3025 1.64465 TIMING: 4185000 CPU: 10917.7, 0.00261696/step Wall: 10917.7, 0.00261696/step, 4.22712 hours remaining, 213.000000 MB of memory in use. ENERGY: 4185000 583.7254 1769.7901 1719.1153 108.2053 -212173.8445 18158.7003 0.0000 0.0000 34652.5962 -155181.7120 300.5253 -189834.3082 -155089.6082 300.0066 -95.6841 -61.4457 562831.8042 4.3940 4.3406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4185000 WRITING VELOCITIES TO RESTART FILE AT STEP 4185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4186000 129.827 -60.7532 2.48187 -60.754 -67.9595 39.1647 2.48233 39.164 303.8 GPRESSURE: 4186000 147.398 -109.539 76.5616 -23.8278 -62.0151 -10.0014 -41.0968 25.5243 366.776 PRESSAVG: 4186000 0.289973 74.8248 -8.31035 74.8248 12.2289 4.56495 -8.31035 4.56492 -22.9571 GPRESSAVG: 4186000 0.155443 74.6669 -8.18555 74.7065 12.0633 4.25679 -8.13363 4.34434 -22.6584 TIMING: 4186000 CPU: 10920.3, 0.00255738/step Wall: 10920.3, 0.00255738/step, 4.13018 hours remaining, 213.000000 MB of memory in use. ENERGY: 4186000 613.1301 1763.3159 1740.6097 103.8729 -212313.3894 18367.0456 0.0000 0.0000 34488.7685 -155236.6468 299.1045 -189725.4153 -155142.9082 299.6169 121.8890 150.7198 559881.5190 -3.4794 -3.4799 PRESSURE: 4187000 157.709 69.7796 54.8434 69.7798 -78.277 25.3322 54.8442 25.3323 -63.8193 GPRESSURE: 4187000 192.567 111.299 114.326 24.5809 -49.0461 57.1272 6.87966 28.3052 -33.9605 PRESSAVG: 4187000 -13.2883 11.1139 4.83957 11.1139 -4.89606 10.5389 4.83956 10.5389 16.5643 GPRESSAVG: 4187000 -13.2368 11.3393 5.02515 11.1646 -4.91642 10.6194 4.58476 10.3422 16.4835 TIMING: 4187000 CPU: 10922.8, 0.00255786/step Wall: 10922.8, 0.00255786/step, 4.13024 hours remaining, 213.000000 MB of memory in use. ENERGY: 4187000 603.5792 1804.8211 1742.2347 105.6726 -212423.9198 18194.2525 0.0000 0.0000 34489.7419 -155483.6179 299.1129 -189973.3598 -155389.7125 299.8331 5.2044 36.5201 560628.5907 -0.5400 -0.5566 PRESSURE: 4188000 -244.388 -76.384 11.8638 -76.3847 -140.438 234.274 11.8625 234.275 -142.213 GPRESSURE: 4188000 -187.183 -54.3751 -45.9994 -161.874 -96.1983 282.077 51.2824 230.06 -145.772 PRESSAVG: 4188000 0.322174 -2.96459 1.86693 -2.96463 7.72768 28.6955 1.86689 28.6955 16.7235 GPRESSAVG: 4188000 0.462408 -3.06572 1.55461 -3.03657 7.76157 28.7567 2.33361 28.6704 16.5789 TIMING: 4188000 CPU: 10925.4, 0.00255839/step Wall: 10925.4, 0.00255839/step, 4.13038 hours remaining, 213.000000 MB of memory in use. ENERGY: 4188000 607.3465 1751.7535 1708.5832 100.5232 -212286.1136 18042.2550 0.0000 0.0000 34243.9484 -155831.7038 296.9813 -190075.6522 -155741.7358 298.5607 -175.6798 -143.0513 562204.0154 8.2578 8.2676 LDB: ============= START OF LOAD BALANCING ============== 10929.4 LDB: ============== END OF LOAD BALANCING =============== 10929.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10929.4 LDB: ============= START OF LOAD BALANCING ============== 10929.7 LDB: Largest compute 5841 load 0.021481 is 18.0% of average load 0.119224 LDB: Average compute 0.001332 is 1.1% of average load 0.119224 LDB: TIME 10929.7 LOAD: AVG 0.119224 MAX 0.161657 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.695 MB LDB: TIME 10929.7 LOAD: AVG 0.119224 MAX 0.161657 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.695 MB LDB: TIME 10929.7 LOAD: AVG 0.119224 MAX 0.161657 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10929.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10929.7 PRESSURE: 4189000 -31.6739 136.335 -117.458 136.335 -17.9517 -56.4108 -117.458 -56.4118 -68.6601 GPRESSURE: 4189000 19.5188 171.746 -119.216 136.095 9.30935 -113.291 -41.3915 -37.7778 -46.3038 PRESSAVG: 4189000 28.6957 -14.7299 1.66982 -14.7299 -17.1906 17.4445 1.6698 17.4445 -19.4401 GPRESSAVG: 4189000 28.5464 -14.8459 1.9425 -15.0077 -17.0921 17.3425 1.60503 17.1588 -19.4665 TIMING: 4189000 CPU: 10928, 0.00257061/step Wall: 10928, 0.00257061/step, 4.14939 hours remaining, 211.898438 MB of memory in use. ENERGY: 4189000 616.3433 1833.8178 1740.1801 103.9277 -212455.6605 18266.9259 0.0000 0.0000 34218.2773 -155676.1884 296.7586 -189894.4657 -155589.7207 297.8573 -39.4286 -5.8252 561393.2603 -2.6450 -2.6708 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4190000 WRITING COORDINATES TO RESTART FILE AT STEP 4190000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4190000 -8.47544 -146.831 71.5835 -146.829 -393.216 61.7563 71.5824 61.7557 -8.66017 GPRESSURE: 4190000 2.21067 -130.557 84.1509 -153.288 -344.018 54.6956 58.5563 45.8019 28.6987 PRESSAVG: 4190000 -29.4048 2.20771 -11.0129 2.20772 -29.0075 12.9998 -11.0128 12.9998 44.7858 GPRESSAVG: 4190000 -29.4079 2.13607 -11.0613 2.828 -29.2796 12.7762 -10.9206 13.4005 45.086 TIMING: 4190000 CPU: 10930.6, 0.00260982/step Wall: 10930.6, 0.00260982/step, 4.21196 hours remaining, 211.898438 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: 4190000 601.1541 1737.3519 1748.5662 106.0891 -212285.7185 17999.4771 0.0000 0.0000 34426.0334 -155667.0467 298.5604 -190093.0801 -155577.7975 298.0484 -136.7837 -104.3695 560838.9557 -4.5422 -4.5338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4190000 WRITING VELOCITIES TO RESTART FILE AT STEP 4190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4191000 23.3341 23.2672 -2.30909 23.2671 -126.5 -49.7254 -2.30825 -49.7254 8.92952 GPRESSURE: 4191000 43.3525 30.2634 -83.708 43.798 -125.004 26.9464 17.2807 -10.5099 73.7982 PRESSAVG: 4191000 -13.187 3.59375 14.786 3.59374 16.7693 13.5516 14.786 13.5515 14.4729 GPRESSAVG: 4191000 -13.1164 3.78558 14.9976 3.49914 16.6657 13.6085 14.0285 13.5253 14.4181 TIMING: 4191000 CPU: 10933.2, 0.00261395/step Wall: 10933.2, 0.00261395/step, 4.21789 hours remaining, 211.898438 MB of memory in use. ENERGY: 4191000 543.6799 1799.2326 1746.3636 104.5663 -212353.3629 18236.4020 0.0000 0.0000 34442.1521 -155480.9663 298.7002 -189923.1184 -155389.0576 298.1315 -31.4120 -2.6179 560696.7347 6.0184 5.9891 PRESSURE: 4192000 120.758 -55.1563 19.6822 -55.1546 -108.262 -24.3708 19.6827 -24.3702 328.932 GPRESSURE: 4192000 139.201 -165.987 53.3467 10.6651 1.84383 49.8987 21.7814 0.163856 301.684 PRESSAVG: 4192000 -7.14914 -22.1785 2.59018 -22.1785 -13.5956 12.3225 2.59019 12.3225 2.15391 GPRESSAVG: 4192000 -7.21196 -22.2717 2.2811 -22.2418 -13.3163 12.5362 3.356 12.246 1.86866 TIMING: 4192000 CPU: 10935.8, 0.00255623/step Wall: 10935.8, 0.00255623/step, 4.12406 hours remaining, 211.898438 MB of memory in use. ENERGY: 4192000 613.6272 1780.1336 1747.9627 101.8895 -212607.3305 18398.8153 0.0000 0.0000 34413.7208 -155551.1815 298.4536 -189964.9022 -155460.2753 298.4059 113.8097 147.5764 561103.9216 -6.1970 -6.2199 LDB: ============= START OF LOAD BALANCING ============== 10939.8 LDB: ============== END OF LOAD BALANCING =============== 10939.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10939.8 LDB: ============= START OF LOAD BALANCING ============== 10940.1 LDB: Largest compute 5839 load 0.020113 is 16.9% of average load 0.119291 LDB: Average compute 0.001329 is 1.1% of average load 0.119291 LDB: TIME 10940.1 LOAD: AVG 0.119291 MAX 0.161275 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.586 MB LDB: TIME 10940.1 LOAD: AVG 0.119291 MAX 0.161275 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: TIME 10940.1 LOAD: AVG 0.119291 MAX 0.161275 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.586 MB LDB: ============== END OF LOAD BALANCING =============== 10940.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10940.1 PRESSURE: 4193000 64.3779 74.4173 161.833 74.417 -228.421 -14.8662 161.833 -14.8664 -151.01 GPRESSURE: 4193000 80.7692 176.577 155.93 59.8098 -168.215 -3.73158 113.809 -26.6862 -119.365 PRESSAVG: 4193000 15.8388 17.7584 -27.5382 17.7584 -3.0147 -14.5318 -27.5383 -14.5318 -33.0641 GPRESSAVG: 4193000 15.9642 17.7181 -27.0147 17.9391 -3.29619 -14.5574 -28.1435 -14.9942 -32.9558 TIMING: 4193000 CPU: 10938.3, 0.00257213/step Wall: 10938.3, 0.00257213/step, 4.14899 hours remaining, 213.058594 MB of memory in use. ENERGY: 4193000 581.1097 1805.7365 1727.2193 96.2296 -212332.2968 18005.1827 0.0000 0.0000 34305.0590 -155811.7601 297.5113 -190116.8190 -155718.6837 298.3547 -105.0178 -68.9370 561728.9334 -6.7467 -6.7626 PRESSURE: 4194000 19.2117 -131.985 93.5893 -131.984 -99.0342 0.906202 93.5898 0.906172 -8.89018 GPRESSURE: 4194000 104.51 -32.7822 201.443 -99.7101 -74.6216 42.7832 -25.9849 -46.7898 -17.2842 PRESSAVG: 4194000 30.0275 13.8976 29.7945 13.8976 4.42019 19.6718 29.7946 19.6718 -34.1171 GPRESSAVG: 4194000 30.1466 14.225 29.6767 13.6772 4.42065 19.6551 30.1313 19.8322 -34.1314 TIMING: 4194000 CPU: 10940.9, 0.00255973/step Wall: 10940.9, 0.00255973/step, 4.12827 hours remaining, 213.058594 MB of memory in use. ENERGY: 4194000 595.8346 1837.8720 1743.2218 101.5932 -212774.3498 18485.9149 0.0000 0.0000 34258.1775 -155751.7358 297.1047 -190009.9134 -155656.8746 297.7298 -29.5709 4.2015 561772.0227 0.1102 0.1453 PRESSURE: 4195000 13.6423 -125.689 153.04 -125.689 125.129 26.119 153.042 26.1192 -67.9615 GPRESSURE: 4195000 13.4854 -171.174 119.864 -91.7534 169.266 -19.6581 130.708 49.8005 7.62551 PRESSAVG: 4195000 15.8941 -4.894 16.9738 -4.89398 7.72405 -0.413714 16.9739 -0.413697 -22.1567 GPRESSAVG: 4195000 15.8333 -5.36026 16.7665 -4.7716 7.48569 -0.00518952 17.1634 -0.550806 -21.9249 TIMING: 4195000 CPU: 10943.4, 0.00255769/step Wall: 10943.4, 0.00255769/step, 4.12428 hours remaining, 213.058594 MB of memory in use. ENERGY: 4195000 633.7020 1788.6356 1734.9066 108.8942 -213006.1347 18528.7359 0.0000 0.0000 34364.5560 -155846.7044 298.0273 -190211.2604 -155749.8506 298.1261 23.6033 63.4590 561448.3494 0.4872 0.4647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4195000 WRITING COORDINATES TO DCD FILE MD.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 -158.595 -115.667 11.116 -115.666 -258.167 147.807 11.1149 147.807 91.9111 GPRESSURE: 4196000 -111.92 -103.748 -22.3701 -162.436 -200.629 134.3 16.4561 161.187 88.4416 PRESSAVG: 4196000 -5.43419 -13.8319 28.4874 -13.832 4.05515 15.7591 28.4874 15.7591 -4.66321 GPRESSAVG: 4196000 -5.19788 -13.8271 28.3921 -13.7728 4.14319 15.7459 28.6404 15.7276 -4.83416 TIMING: 4196000 CPU: 10946.1, 0.00262233/step Wall: 10946.1, 0.00262233/step, 4.22777 hours remaining, 213.058594 MB of memory in use. ENERGY: 4196000 631.4545 1780.4037 1734.8906 111.7988 -212498.9523 18135.4921 0.0000 0.0000 34359.8974 -155745.0152 297.9868 -190104.9126 -155658.3254 298.1548 -108.2837 -74.7028 561208.2421 -2.0141 -1.9629 LDB: ============= START OF LOAD BALANCING ============== 10950.1 LDB: ============== END OF LOAD BALANCING =============== 10950.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10950.1 LDB: ============= START OF LOAD BALANCING ============== 10950.4 LDB: Largest compute 5841 load 0.022760 is 19.1% of average load 0.119291 LDB: Average compute 0.001342 is 1.1% of average load 0.119291 LDB: TIME 10950.4 LOAD: AVG 0.119291 MAX 0.164458 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.609 MB LDB: TIME 10950.4 LOAD: AVG 0.119291 MAX 0.164458 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: TIME 10950.4 LOAD: AVG 0.119291 MAX 0.164458 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: ============== END OF LOAD BALANCING =============== 10950.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10950.4 PRESSURE: 4197000 -39.9183 75.0016 -34.7046 75.0021 -59.9708 -44.4705 -34.7034 -44.4703 119.083 GPRESSURE: 4197000 20.8892 129.945 -58.8439 58.1536 -51.5702 -106.3 -29.1291 -25.981 148.576 PRESSAVG: 4197000 -8.56045 -12.2172 14.224 -12.2172 2.00187 1.23618 14.224 1.23617 7.30591 GPRESSAVG: 4197000 -8.5484 -11.9236 14.1839 -12.4836 2.10055 0.859818 13.9215 1.54256 7.54566 TIMING: 4197000 CPU: 10948.6, 0.00257492/step Wall: 10948.6, 0.00257492/step, 4.15063 hours remaining, 210.746094 MB of memory in use. ENERGY: 4197000 594.8828 1784.3089 1706.8915 98.0204 -212273.6228 18082.1102 0.0000 0.0000 34532.3964 -155475.0126 299.4828 -190007.4090 -155379.7231 298.2318 6.3980 39.2985 558428.9647 0.2491 0.3659 PRESSURE: 4198000 1.92431 88.4499 -63.3468 88.451 -7.7158 4.44885 -63.3464 4.45087 -196.827 GPRESSURE: 4198000 72.2439 113.657 53.2374 93.267 22.8611 50.2657 -133.428 -69.4023 -207.936 PRESSAVG: 4198000 28.9751 3.49593 -27.5041 3.49592 12.912 -18.9784 -27.5041 -18.9783 -28.6623 GPRESSAVG: 4198000 29.2324 3.39024 -27.7465 3.84853 12.3823 -18.9816 -27.5485 -18.6821 -28.6316 TIMING: 4198000 CPU: 10951.2, 0.00256124/step Wall: 10951.2, 0.00256123/step, 4.12786 hours remaining, 210.746094 MB of memory in use. ENERGY: 4198000 587.8193 1753.0079 1742.2157 97.7125 -212441.7634 18245.9930 0.0000 0.0000 34475.8625 -155539.1525 298.9926 -190015.0150 -155439.8898 299.0246 -67.5394 -37.6104 560662.7606 4.4082 4.3277 PRESSURE: 4199000 -43.7751 -71.2607 -28.2639 -71.26 -76.6508 -49.1001 -28.2642 -49.0996 347.939 GPRESSURE: 4199000 8.06925 4.93133 -54.5864 -71.444 -99.4903 23.5428 -76.1031 -134.03 400.495 PRESSAVG: 4199000 -49.6896 19.8156 -15.348 19.8156 28.6776 -53.0747 -15.3481 -53.0747 14.1602 GPRESSAVG: 4199000 -49.7757 20.0679 -15.2967 19.5852 28.7289 -53.1083 -15.0195 -52.9957 14.1215 TIMING: 4199000 CPU: 10953.8, 0.00256359/step Wall: 10953.8, 0.00256359/step, 4.13094 hours remaining, 210.746094 MB of memory in use. ENERGY: 4199000 576.6618 1774.3894 1716.6323 94.5875 -212250.9897 18225.5942 0.0000 0.0000 34477.0470 -155386.0775 299.0028 -189863.1245 -155290.2139 299.2287 75.8377 103.0248 560989.6619 -2.2840 -2.3084 WRITING VELOCITIES TO RESTART FILE AT STEP 4200000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4200000 WRITING COORDINATES TO RESTART FILE AT STEP 4200000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4200000 29.9512 172.948 24.1778 172.948 151.62 124.722 24.1767 124.721 -333.369 GPRESSURE: 4200000 56.7085 102.353 -0.624257 210.696 154.814 86.1848 -6.51792 194.904 -280.773 PRESSAVG: 4200000 14.3686 -4.17544 0.94761 -4.17544 -14.6337 -8.87059 0.947586 -8.87057 7.10278 GPRESSAVG: 4200000 14.3665 -4.23254 0.931132 -4.05801 -14.4294 -9.14731 1.12277 -9.08237 6.8568 TIMING: 4200000 CPU: 10956.3, 0.00257768/step Wall: 10956.3, 0.00257768/step, 4.15292 hours remaining, 210.746094 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: 4200000 627.2875 1738.1012 1746.6549 91.8114 -211973.3219 18158.2897 0.0000 0.0000 34552.6193 -155058.5579 299.6582 -189611.1772 -154968.6042 299.3144 -50.5991 -23.0836 564246.8114 2.2792 2.2646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4200000 LDB: ============= START OF LOAD BALANCING ============== 10960.4 LDB: ============== END OF LOAD BALANCING =============== 10960.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10960.4 LDB: ============= START OF LOAD BALANCING ============== 10960.6 LDB: Largest compute 5841 load 0.021299 is 17.9% of average load 0.119140 LDB: Average compute 0.001333 is 1.1% of average load 0.119140 LDB: TIME 10960.6 LOAD: AVG 0.11914 MAX 0.161765 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 10960.6 LOAD: AVG 0.11914 MAX 0.161765 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: TIME 10960.6 LOAD: AVG 0.11914 MAX 0.161765 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: ============== END OF LOAD BALANCING =============== 10960.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10960.7 PRESSURE: 4201000 -100.95 66.1776 -76.6032 66.1761 30.2777 -199.662 -76.6036 -199.662 38.1041 GPRESSURE: 4201000 -36.1109 82.402 -84.3655 106.539 108.506 -113.049 -92.7374 -153.355 -12.328 PRESSAVG: 4201000 -1.73656 -13.7296 0.338064 -13.7296 3.22557 -9.99904 0.338066 -9.99905 -23.1227 GPRESSAVG: 4201000 -2.04384 -14.0979 0.717277 -12.9466 3.48256 -9.77753 -0.0713722 -9.91277 -23.136 TIMING: 4201000 CPU: 10958.9, 0.00257999/step Wall: 10958.9, 0.00257999/step, 4.15593 hours remaining, 211.566406 MB of memory in use. ENERGY: 4201000 587.0369 1841.4905 1725.9745 100.9322 -212707.1698 18361.0618 0.0000 0.0000 34571.8847 -155518.7892 299.8253 -190090.6739 -155422.2190 299.6668 -10.8560 20.0223 561532.6125 -7.2112 -7.2324 PRESSURE: 4202000 -218.949 -137.139 -131.32 -137.139 -125.485 -19.6002 -131.319 -19.5997 -46.1505 GPRESSURE: 4202000 -176.154 -137.569 -56.9229 -156.274 -88.6687 -59.9451 -169.663 -12.125 -35.6534 PRESSAVG: 4202000 20.2454 -17.7659 -22.0671 -17.7659 -36.6201 -7.36145 -22.0671 -7.36141 14.7611 GPRESSAVG: 4202000 20.5906 -17.6351 -22.1786 -18.423 -36.8646 -7.1128 -22.1684 -7.74596 14.8176 TIMING: 4202000 CPU: 10961.5, 0.00256483/step Wall: 10961.5, 0.00256483/step, 4.1308 hours remaining, 211.765625 MB of memory in use. ENERGY: 4202000 627.0721 1772.0958 1748.5246 117.3766 -212435.3772 18101.4261 0.0000 0.0000 34223.0604 -155845.8216 296.8001 -190068.8821 -155756.3813 298.6368 -130.1951 -100.1587 560647.3900 -0.5379 -0.4855 PRESSURE: 4203000 -177.424 105.636 -126.753 105.636 -10.6743 -117.727 -126.753 -117.729 -109.561 GPRESSURE: 4203000 -147.65 -0.0522807 -84.37 145.917 22.8376 -109.962 -152.334 -15.6176 -62.292 PRESSAVG: 4203000 -7.48979 20.1355 -14.507 20.1355 -33.2993 1.70543 -14.507 1.70546 32.4898 GPRESSAVG: 4203000 -7.63299 20.3042 -14.4153 20.4453 -33.1697 1.45734 -14.4399 2.20805 32.5505 TIMING: 4203000 CPU: 10964.1, 0.00256507/step Wall: 10964.1, 0.00256507/step, 4.13048 hours remaining, 211.765625 MB of memory in use. ENERGY: 4203000 616.1670 1830.1088 1736.0521 89.4912 -212795.2430 18287.2617 0.0000 0.0000 34514.0993 -155722.0630 299.3242 -190236.1622 -155633.0177 298.5478 -99.2197 -62.3682 561793.0965 -2.7664 -2.7507 PRESSURE: 4204000 -72.1993 -17.9089 -6.03192 -17.9096 -74.4904 36.4246 -6.03199 36.4255 -7.72503 GPRESSURE: 4204000 -16.5136 21.4332 -16.8614 -36.0138 -99.3419 23.1472 60.3399 43.2184 56.7683 PRESSAVG: 4204000 10.7807 10.2184 -22.3007 10.2184 8.52646 -24.3878 -22.3007 -24.3878 -21.6868 GPRESSAVG: 4204000 10.8464 10.4765 -21.987 9.98876 8.51567 -24.0887 -22.3767 -24.6043 -21.7957 TIMING: 4204000 CPU: 10966.6, 0.0025653/step Wall: 10966.6, 0.0025653/step, 4.13013 hours remaining, 211.765625 MB of memory in use. ENERGY: 4204000 580.4804 1803.1719 1730.4329 99.9967 -211889.1955 17938.4991 0.0000 0.0000 34188.1950 -155548.4196 296.4978 -189736.6146 -155463.2533 298.7606 -51.4716 -19.6957 563310.5379 -0.7932 -0.8112 LDB: ============= START OF LOAD BALANCING ============== 10970.7 LDB: ============== END OF LOAD BALANCING =============== 10970.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10970.7 LDB: ============= START OF LOAD BALANCING ============== 10970.9 LDB: Largest compute 5841 load 0.021530 is 18.1% of average load 0.119183 LDB: Average compute 0.001336 is 1.1% of average load 0.119183 LDB: TIME 10970.9 LOAD: AVG 0.119183 MAX 0.162427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.086 MB LDB: TIME 10970.9 LOAD: AVG 0.119183 MAX 0.162427 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: TIME 10970.9 LOAD: AVG 0.119183 MAX 0.162427 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10970.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10970.9 PRESSURE: 4205000 -23.6898 110.544 36.5808 110.544 -65.6752 94.1306 36.5803 94.1303 -213.935 GPRESSURE: 4205000 -48.8575 7.5694 -64.0012 115.791 -34.9254 166.723 155.142 89.816 -117.335 PRESSAVG: 4205000 11.1171 6.8496 -15.3622 6.8496 16.9372 -10.174 -15.3622 -10.174 -38.3044 GPRESSAVG: 4205000 11.0203 6.46873 -15.5458 7.38812 16.8738 -9.85518 -15.1513 -10.6202 -38.182 TIMING: 4205000 CPU: 10969.2, 0.00257463/step Wall: 10969.2, 0.00257463/step, 4.14443 hours remaining, 211.316406 MB of memory in use. ENERGY: 4205000 561.5025 1780.3374 1730.1230 108.8136 -212252.5648 18037.7878 0.0000 0.0000 34404.8103 -155629.1901 298.3764 -190034.0004 -155527.9511 298.5574 -101.1001 -67.0392 562888.3116 -3.4167 -3.4293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4205000 WRITING COORDINATES TO DCD FILE MD.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 -305.79 56.4006 -140.175 56.4 -455.993 -41.8404 -140.175 -41.8391 -262.539 GPRESSURE: 4206000 -275.737 101.714 -35.9634 -84.4072 -394.736 -54.0652 -211.865 -67.5955 -248.503 PRESSAVG: 4206000 26.2584 22.3999 -18.1623 22.3999 -42.4734 -16.186 -18.1623 -16.186 9.27469 GPRESSAVG: 4206000 26.1377 23.0395 -18.0901 22.3558 -42.115 -16.4707 -18.3319 -15.964 9.16689 TIMING: 4206000 CPU: 10971.8, 0.00259089/step Wall: 10971.8, 0.00259089/step, 4.1699 hours remaining, 211.316406 MB of memory in use. ENERGY: 4206000 596.5874 1835.3269 1725.0870 102.0358 -211736.2930 17732.5212 0.0000 0.0000 34531.9092 -155212.8254 299.4786 -189744.7346 -155121.7239 299.2725 -341.4407 -306.3255 563852.8931 -2.3135 -2.2702 PRESSURE: 4207000 -88.2837 -58.7539 68.7561 -58.7537 -52.8264 -16.9237 68.7555 -16.9235 -153.485 GPRESSURE: 4207000 -14.8029 -12.492 85.5839 -94.7965 -40.5742 26.6887 82.9513 38.2371 -143.797 PRESSAVG: 4207000 -8.92457 -16.458 -5.02132 -16.458 11.384 -6.98216 -5.02132 -6.98215 16.7309 GPRESSAVG: 4207000 -8.58347 -16.5614 -5.32973 -16.3662 10.8639 -6.71834 -4.45776 -7.31831 16.8451 TIMING: 4207000 CPU: 10974.3, 0.00255849/step Wall: 10974.3, 0.0025585/step, 4.11704 hours remaining, 211.316406 MB of memory in use. ENERGY: 4207000 592.6411 1820.8744 1723.5717 96.0146 -212289.1787 18131.5100 0.0000 0.0000 34607.2462 -155317.3207 300.1320 -189924.5669 -155234.3806 299.3506 -98.1983 -66.3914 560732.7587 6.3968 6.3752 PRESSURE: 4208000 -100.864 -55.0598 -41.1561 -55.0602 222.378 -47.9054 -41.1564 -47.9041 -154.131 GPRESSURE: 4208000 -31.0465 38.6706 -16.248 20.5508 179.72 -40.2122 -36.0406 -66.0624 -86.5126 PRESSAVG: 4208000 9.03173 10.7097 24.4642 10.7097 -24.1928 7.68045 24.4642 7.68045 24.6735 GPRESSAVG: 4208000 8.71446 10.9969 24.3711 10.0065 -24.2758 7.30143 24.3313 7.84269 24.9477 TIMING: 4208000 CPU: 10976.9, 0.00256251/step Wall: 10976.9, 0.00256251/step, 4.12279 hours remaining, 211.316406 MB of memory in use. ENERGY: 4208000 614.3437 1760.9467 1744.5235 108.9151 -212516.0540 18095.6159 0.0000 0.0000 34351.5144 -155840.1947 297.9141 -190191.7091 -155747.3713 298.8845 -10.8721 20.7203 560143.8330 3.1708 3.1288 LDB: ============= START OF LOAD BALANCING ============== 10980.9 LDB: ============== END OF LOAD BALANCING =============== 10980.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10980.9 LDB: ============= START OF LOAD BALANCING ============== 10981.2 LDB: Largest compute 5841 load 0.023246 is 19.5% of average load 0.119235 LDB: Average compute 0.001344 is 1.1% of average load 0.119235 LDB: TIME 10981.2 LOAD: AVG 0.119235 MAX 0.162437 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 10981.2 LOAD: AVG 0.119235 MAX 0.162437 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 10981.2 LOAD: AVG 0.119235 MAX 0.162437 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: ============== END OF LOAD BALANCING =============== 10981.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10981.2 PRESSURE: 4209000 -62.9104 87.4416 23.6241 87.4429 103.408 129.724 23.6258 129.723 -176.142 GPRESSURE: 4209000 -59.4846 47.4566 33.7727 111.54 138.164 69.8105 38.3873 98.0367 -119.212 PRESSAVG: 4209000 13.1542 -0.617771 0.879074 -0.617728 19.811 12.7635 0.879078 12.7634 -13.014 GPRESSAVG: 4209000 13.3074 -0.976748 1.12838 0.215982 19.8243 12.7305 0.377495 12.8909 -13.321 TIMING: 4209000 CPU: 10979.5, 0.00257938/step Wall: 10979.5, 0.00257938/step, 4.14921 hours remaining, 210.746094 MB of memory in use. ENERGY: 4209000 609.1626 1803.7598 1728.2986 83.0131 -212433.2330 18249.9398 0.0000 0.0000 34556.8047 -155402.2544 299.6945 -189959.0590 -155304.7361 298.4522 -45.2149 -13.5109 562150.6481 6.6504 6.6035 WRITING COORDINATES TO DCD FILE MD.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: 4210000 66.8655 54.9522 -0.987905 54.9532 74.1113 190.323 -0.988379 190.325 186.029 GPRESSURE: 4210000 84.2163 84.8227 -39.1846 98.7129 101.481 203.945 39.7964 159.578 233.001 PRESSAVG: 4210000 -1.42618 8.66638 -11.6533 8.66632 10.4423 14.8109 -11.6533 14.8109 -10.9361 GPRESSAVG: 4210000 -1.69402 8.34284 -11.6627 8.72097 10.4149 14.738 -11.6074 14.9246 -10.998 TIMING: 4210000 CPU: 10982.2, 0.00272344/step Wall: 10982.2, 0.00272344/step, 4.3802 hours remaining, 210.746094 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: 4210000 608.7416 1767.4846 1719.0782 97.6890 -212456.2309 18359.3575 0.0000 0.0000 34530.3822 -155373.4977 299.4654 -189903.8799 -155283.6478 299.2860 109.0019 139.5662 560776.9380 -0.6400 -0.7590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4210000 PRESSURE: 4211000 -95.5569 -127.355 -93.2741 -127.354 -86.5492 -107.127 -93.275 -107.127 -399.077 GPRESSURE: 4211000 -41.61 -116.164 -68.9444 -68.8962 -62.5343 -172.83 -227.506 -92.8844 -371.41 PRESSAVG: 4211000 42.3768 -25.4437 -6.84779 -25.4437 -22.9038 16.3564 -6.84778 16.3564 -32.8696 GPRESSAVG: 4211000 42.7615 -24.709 -7.04093 -26.0195 -23.1499 16.3431 -6.85291 16.2957 -32.814 TIMING: 4211000 CPU: 10984.8, 0.00257331/step Wall: 10984.8, 0.00257331/step, 4.13803 hours remaining, 210.746094 MB of memory in use. ENERGY: 4211000 600.9459 1818.8750 1721.6763 100.8868 -212425.4911 18133.3219 0.0000 0.0000 34494.0874 -155555.6979 299.1506 -190049.7852 -155464.7956 299.0280 -193.7277 -158.5180 562356.0406 -4.4655 -4.4008 PRESSURE: 4212000 165.74 -71.8881 -26.5986 -71.8887 276.34 18.2659 -26.5986 18.2664 265.237 GPRESSURE: 4212000 192.33 -96.2582 -5.11686 -35.5748 267.684 87.6555 -26.8457 -123.798 344.583 PRESSAVG: 4212000 5.2546 -4.31968 7.83877 -4.31965 15.6622 2.55184 7.8388 2.5519 -37.7186 GPRESSAVG: 4212000 5.26946 -5.29279 8.1388 -3.8156 15.9499 2.7197 7.7698 2.5333 -37.7783 TIMING: 4212000 CPU: 10987.3, 0.00256085/step Wall: 10987.3, 0.00256085/step, 4.11727 hours remaining, 210.746094 MB of memory in use. ENERGY: 4212000 604.8370 1760.3175 1718.1092 113.2915 -212938.0302 18716.8995 0.0000 0.0000 34368.5716 -155656.0039 298.0621 -190024.5755 -155563.9117 298.6569 235.7724 268.1990 560310.1576 -5.6006 -5.5196 LDB: ============= START OF LOAD BALANCING ============== 10991.4 LDB: ============== END OF LOAD BALANCING =============== 10991.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10991.4 LDB: ============= START OF LOAD BALANCING ============== 10991.6 LDB: Largest compute 5841 load 0.021897 is 18.4% of average load 0.119145 LDB: Average compute 0.001341 is 1.1% of average load 0.119145 LDB: TIME 10991.6 LOAD: AVG 0.119145 MAX 0.162826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.309 MB LDB: TIME 10991.6 LOAD: AVG 0.119145 MAX 0.162826 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.508 MB LDB: TIME 10991.6 LOAD: AVG 0.119145 MAX 0.162826 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10991.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10991.6 PRESSURE: 4213000 -5.29839 103.238 -24.981 103.239 -92.5614 13.9189 -24.9819 13.917 -40.132 GPRESSURE: 4213000 81.6764 17.0889 -12.8605 171.205 -111.462 69.1791 -89.7192 -78.1647 -16.2123 PRESSAVG: 4213000 27.1407 12.7468 -21.7941 12.7468 -16.679 -9.00828 -21.7941 -9.00826 -2.84382 GPRESSAVG: 4213000 27.2266 13.3494 -21.7843 12.3302 -16.8291 -8.86889 -21.7473 -9.04788 -2.98479 TIMING: 4213000 CPU: 10989.9, 0.00256925/step Wall: 10989.9, 0.00256925/step, 4.13008 hours remaining, 211.632812 MB of memory in use. ENERGY: 4213000 548.9378 1776.2160 1726.3953 104.5336 -212457.1212 18193.2066 0.0000 0.0000 34423.6491 -155684.1829 298.5397 -190107.8320 -155591.5503 297.9937 -45.9972 -15.3327 561921.8053 2.5393 2.4709 PRESSURE: 4214000 -176.001 -53.8949 114.39 -53.8949 -324.595 22.2387 114.391 22.2388 -147.226 GPRESSURE: 4214000 -160.483 -42.1001 207.533 -24.3445 -305.393 6.01416 22.3382 79.896 -83.4109 PRESSAVG: 4214000 20.9568 -14.6414 29.9971 -14.6414 -11.7894 -4.39784 29.9971 -4.39786 7.12467 GPRESSAVG: 4214000 20.9269 -14.9716 29.8776 -14.2417 -11.8583 -4.78482 30.0347 -3.95508 6.88281 TIMING: 4214000 CPU: 10992.5, 0.00255154/step Wall: 10992.5, 0.00255154/step, 4.10089 hours remaining, 211.640625 MB of memory in use. ENERGY: 4214000 632.1888 1739.5154 1722.3713 103.7172 -212412.5515 18009.6680 0.0000 0.0000 34351.0937 -155853.9971 297.9105 -190205.0908 -155764.8115 297.7302 -215.9404 -183.0956 561958.7435 5.4307 5.3171 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4215000 WRITING COORDINATES TO RESTART FILE AT STEP 4215000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4215000 -166.849 -80.7041 -237.766 -80.704 -26.556 59.3719 -237.766 59.3728 -174.926 GPRESSURE: 4215000 -107.696 -83.856 -243.319 -43.8102 49.9521 85.2991 -223.146 74.1885 -199.391 PRESSAVG: 4215000 -0.455621 21.5478 6.01948 21.5477 6.63907 13.8472 6.01948 13.8471 -0.179656 GPRESSAVG: 4215000 -0.505244 21.9624 5.90085 21.3328 6.72622 13.8677 6.29481 13.8552 -0.0956765 TIMING: 4215000 CPU: 10995, 0.0025732/step Wall: 10995, 0.0025732/step, 4.135 hours remaining, 211.640625 MB of memory in use. ENERGY: 4215000 609.5609 1756.0752 1737.8187 99.1919 -212537.4021 18250.8676 0.0000 0.0000 34516.5572 -155567.3307 299.3455 -190083.8879 -155478.0734 297.7806 -122.7770 -85.7114 562192.6169 2.0013 2.0418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4215000 WRITING VELOCITIES TO RESTART FILE AT STEP 4215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4216000 -166.251 79.5977 96.1688 79.5969 -296.022 -0.791949 96.1688 -0.791929 -36.4132 GPRESSURE: 4216000 -145.043 162.378 171.254 69.1433 -257.759 12.4967 44.0698 32.9 1.32549 PRESSAVG: 4216000 -5.48966 3.36901 -21.9294 3.369 1.81713 17.4067 -21.9294 17.4067 9.55365 GPRESSAVG: 4216000 -5.66101 2.97019 -21.654 3.52551 1.90459 17.7616 -22.0179 17.1646 9.67315 TIMING: 4216000 CPU: 10997.7, 0.00270228/step Wall: 10997.7, 0.00270228/step, 4.34167 hours remaining, 211.640625 MB of memory in use. ENERGY: 4216000 588.3016 1767.1371 1771.9188 92.9622 -212317.8037 18115.9673 0.0000 0.0000 34232.5625 -155748.9542 296.8825 -189981.5167 -155652.8995 298.0679 -166.2288 -133.8254 562860.5359 1.9604 1.9722 LDB: ============= START OF LOAD BALANCING ============== 11001.8 LDB: ============== END OF LOAD BALANCING =============== 11001.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11001.8 LDB: ============= START OF LOAD BALANCING ============== 11002 LDB: Largest compute 5841 load 0.023689 is 19.9% of average load 0.119104 LDB: Average compute 0.001345 is 1.1% of average load 0.119104 LDB: TIME 11002 LOAD: AVG 0.119104 MAX 0.163546 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.148 MB LDB: TIME 11002 LOAD: AVG 0.119104 MAX 0.163546 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.148 MB LDB: TIME 11002 LOAD: AVG 0.119104 MAX 0.163546 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.148 MB LDB: ============== END OF LOAD BALANCING =============== 11002 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11002 PRESSURE: 4217000 -474.867 33.2056 47.1055 33.2058 -235.123 0.664173 47.1052 0.663405 17.7492 GPRESSURE: 4217000 -362.126 33.0429 55.7776 27.7541 -229.072 -24.5825 166.809 -17.6361 -7.46938 PRESSAVG: 4217000 5.04691 -7.8067 25.9371 -7.8067 -7.23951 -2.52112 25.9371 -2.52114 -13.5406 GPRESSAVG: 4217000 5.33656 -7.7354 26.2697 -7.68647 -7.50127 -2.88924 25.9864 -2.88085 -13.4371 TIMING: 4217000 CPU: 11000.3, 0.00257612/step Wall: 11000.3, 0.00257612/step, 4.13825 hours remaining, 212.027344 MB of memory in use. ENERGY: 4217000 604.7431 1770.3852 1746.9519 101.1154 -211955.2368 17903.0423 0.0000 0.0000 34308.5329 -155520.4659 297.5414 -189828.9988 -155420.8188 298.1893 -230.7470 -199.5559 562560.8059 -5.2444 -5.2006 PRESSURE: 4218000 -149.196 -151.459 24.9114 -151.46 24.0655 123.334 24.912 123.335 42.9802 GPRESSURE: 4218000 -174.935 -166.724 6.10505 -62.8889 106.453 158.422 104.801 134.229 75.6437 PRESSAVG: 4218000 20.1742 11.6767 -13.6065 11.6767 -1.73913 29.49 -13.6065 29.49 0.132515 GPRESSAVG: 4218000 20.2292 12.0619 -13.3583 11.361 -1.45476 29.532 -13.6953 29.8592 0.0357223 TIMING: 4218000 CPU: 11002.9, 0.00256504/step Wall: 11002.9, 0.00256504/step, 4.11973 hours remaining, 212.226562 MB of memory in use. ENERGY: 4218000 626.8383 1729.7033 1719.8094 93.5370 -212407.3582 18203.1395 0.0000 0.0000 34702.4481 -155331.8827 300.9576 -190034.3308 -155243.2620 299.1428 -27.3836 2.3870 561135.6113 6.1892 6.2700 PRESSURE: 4219000 86.2758 16.8875 -38.3143 16.887 34.5541 -22.4802 -38.3146 -22.4818 297.387 GPRESSURE: 4219000 160.026 -6.79617 -6.56385 77.6927 37.7307 38.6222 -73.7954 -55.1067 317.424 PRESSAVG: 4219000 14.5002 16.3214 12.089 16.3214 5.41932 -39.3957 12.089 -39.3957 -27.4259 GPRESSAVG: 4219000 14.2282 16.203 11.7291 16.403 5.52536 -39.2579 11.7749 -39.8897 -27.1122 TIMING: 4219000 CPU: 11005.4, 0.00256552/step Wall: 11005.4, 0.00256552/step, 4.1198 hours remaining, 212.226562 MB of memory in use. ENERGY: 4219000 601.2110 1745.3226 1730.4639 96.6881 -212724.4600 18641.9351 0.0000 0.0000 34754.2228 -155154.6165 301.4066 -189908.8393 -155061.4065 300.0147 139.4057 171.7267 563401.9513 -2.5021 -2.4529 PRESSURE: 4220000 -49.9374 -80.0196 -56.325 -80.0192 33.4242 -56.0897 -56.3243 -56.09 122.839 GPRESSURE: 4220000 -15.163 -29.1175 6.99005 -110.114 11.8084 4.44671 -32.6919 -55.252 212.039 PRESSAVG: 4220000 23.331 4.80791 -16.0399 4.80794 -15.7638 5.21619 -16.0399 5.2162 17.5843 GPRESSAVG: 4220000 23.6011 4.85393 -16.0112 4.4609 -16.0126 5.45338 -15.9064 5.25567 17.7535 TIMING: 4220000 CPU: 11008, 0.00257209/step Wall: 11008, 0.00257209/step, 4.12964 hours remaining, 212.226562 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: 4220000 562.9533 1840.2481 1737.9032 103.1879 -211932.1174 18173.0536 0.0000 0.0000 34413.2326 -155101.5388 298.4494 -189514.7714 -155017.6589 299.9595 35.4419 69.5615 562845.2943 8.3838 8.4473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4220000 WRITING COORDINATES TO DCD FILE MD.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 ============== 11012.1 LDB: ============== END OF LOAD BALANCING =============== 11012.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11012.1 LDB: ============= START OF LOAD BALANCING ============== 11012.3 LDB: Largest compute 5841 load 0.023028 is 19.3% of average load 0.119160 LDB: Average compute 0.001345 is 1.1% of average load 0.119160 LDB: TIME 11012.3 LOAD: AVG 0.11916 MAX 0.162167 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.09 MB LDB: TIME 11012.3 LOAD: AVG 0.11916 MAX 0.162167 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.09 MB LDB: TIME 11012.3 LOAD: AVG 0.11916 MAX 0.162167 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.09 MB LDB: ============== END OF LOAD BALANCING =============== 11012.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11012.3 PRESSURE: 4221000 184.731 25.6003 193.627 25.6002 -13.5171 -33.1634 193.627 -33.1641 -58.5072 GPRESSURE: 4221000 234.526 4.08137 179.58 -7.17104 17.9302 -0.0217576 223.056 -41.8521 -42.9373 PRESSAVG: 4221000 17.9826 -7.20291 10.8746 -7.20287 -0.430601 -1.80809 10.8746 -1.80807 -15.6206 GPRESSAVG: 4221000 18.1598 -7.35571 10.6587 -7.01743 -0.270411 -1.55562 10.7338 -1.76768 -15.8727 TIMING: 4221000 CPU: 11010.6, 0.00260006/step Wall: 11010.6, 0.00260006/step, 4.17382 hours remaining, 211.515625 MB of memory in use. ENERGY: 4221000 601.5341 1773.2888 1739.4946 102.1135 -212623.9157 18351.1598 0.0000 0.0000 34605.3008 -155451.0241 300.1151 -190056.3249 -155349.8399 300.1133 37.5689 69.8398 560561.3511 0.6438 0.6722 PRESSURE: 4222000 101.277 -32.0661 143.606 -32.0654 33.0997 -146.13 143.605 -146.131 174.357 GPRESSURE: 4222000 56.495 -89.4403 198.35 -5.88451 120.913 -165.25 55.0853 -139.301 220.889 PRESSAVG: 4222000 -5.35269 -8.90904 28.5796 -8.90904 -1.14884 -34.0241 28.5796 -34.0241 5.16727 GPRESSAVG: 4222000 -5.60585 -9.11802 28.4133 -8.90366 -1.06625 -34.073 28.3725 -34.3299 5.28982 TIMING: 4222000 CPU: 11013.2, 0.00256434/step Wall: 11013.2, 0.00256434/step, 4.11576 hours remaining, 211.515625 MB of memory in use. ENERGY: 4222000 606.1780 1818.3404 1760.8196 111.3319 -212182.7002 18325.3336 0.0000 0.0000 34461.8672 -155098.8297 298.8712 -189560.6968 -155017.3349 299.3107 102.9113 132.7659 560714.4451 -0.4448 -0.4608 PRESSURE: 4223000 -241.358 141.133 -203.979 141.134 -335.213 159.114 -203.98 159.115 -328.713 GPRESSURE: 4223000 -252.672 232.93 -147.343 117.149 -270.678 109.25 -180.305 164.686 -296.33 PRESSAVG: 4223000 28.1289 -10.4395 -1.9164 -10.4394 18.6593 11.7297 -1.9164 11.7297 -27.3664 GPRESSAVG: 4223000 28.333 -10.1558 -1.70452 -10.3378 18.5257 11.6166 -2.01278 11.7533 -27.4753 TIMING: 4223000 CPU: 11015.8, 0.00257015/step Wall: 11015.8, 0.00257015/step, 4.12437 hours remaining, 211.515625 MB of memory in use. ENERGY: 4223000 606.4668 1694.2442 1719.6002 95.1332 -211703.9326 17823.4962 0.0000 0.0000 34746.3496 -155018.6423 301.3384 -189764.9919 -154920.9260 299.7514 -301.7610 -273.2269 563647.8480 6.4739 6.4612 PRESSURE: 4224000 -173.354 -154.385 -94.5039 -154.385 -31.0338 -19.6831 -94.5042 -19.6824 77.4335 GPRESSURE: 4224000 -125.658 -182.717 -88.8428 -191.856 1.94359 -9.89427 -114.305 -31.9949 105.193 PRESSAVG: 4224000 -33.3821 1.54488 -2.74413 1.54486 36.2778 -5.45662 -2.74412 -5.45661 8.72388 GPRESSAVG: 4224000 -33.2787 1.18073 -2.75854 1.72486 36.3078 -5.13369 -2.65941 -5.53637 8.66634 TIMING: 4224000 CPU: 11018.3, 0.00256554/step Wall: 11018.3, 0.00256554/step, 4.11626 hours remaining, 211.515625 MB of memory in use. ENERGY: 4224000 592.3123 1762.1323 1745.1820 103.8187 -212200.8998 18191.6102 0.0000 0.0000 34697.1935 -155108.6509 300.9121 -189805.8444 -155012.0717 299.9154 -42.3180 -6.1738 563217.2779 3.8732 3.8985 LDB: ============= START OF LOAD BALANCING ============== 11022.4 LDB: ============== END OF LOAD BALANCING =============== 11022.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11022.4 LDB: ============= START OF LOAD BALANCING ============== 11022.6 LDB: Largest compute 5841 load 0.024166 is 20.3% of average load 0.119150 LDB: Average compute 0.001342 is 1.1% of average load 0.119150 LDB: TIME 11022.6 LOAD: AVG 0.11915 MAX 0.165022 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.695 MB LDB: TIME 11022.6 LOAD: AVG 0.11915 MAX 0.165022 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.898 MB LDB: TIME 11022.6 LOAD: AVG 0.11915 MAX 0.165022 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.898 MB LDB: ============== END OF LOAD BALANCING =============== 11022.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11022.6 PRESSURE: 4225000 -186.897 -97.5324 135.202 -97.5318 178.412 -38.3897 135.201 -38.3895 239.175 GPRESSURE: 4225000 -101.226 -140.23 212.778 -22.023 191.571 -5.58527 44.7513 -31.099 224.301 PRESSAVG: 4225000 19.6622 -9.2992 9.24513 -9.29917 -26.8165 22.731 9.2451 22.731 6.883 GPRESSAVG: 4225000 19.8839 -8.67036 9.21328 -9.67481 -27.336 22.4492 9.24654 22.9578 7.17895 TIMING: 4225000 CPU: 11020.9, 0.00257932/step Wall: 11020.9, 0.00257932/step, 4.13767 hours remaining, 210.398438 MB of memory in use. ENERGY: 4225000 581.9454 1813.1914 1747.8220 105.3892 -212500.2106 18578.2691 0.0000 0.0000 34787.5459 -154886.0475 301.6956 -189673.5934 -154789.3366 299.8491 76.8966 104.8820 563397.8404 -0.0904 -0.0910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4225000 WRITING COORDINATES TO DCD FILE MD.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 -45.7666 231.397 0.074252 231.397 -182.404 -31.7894 0.0733814 -31.7868 -130.509 GPRESSURE: 4226000 13.5498 284.538 45.7253 285.618 -135.417 -30.3707 15.4436 -88.4185 -132.887 PRESSAVG: 4226000 14.6327 30.8706 1.31047 30.8706 -43.8615 -16.2482 1.31046 -16.2482 5.82528 GPRESSAVG: 4226000 13.8814 30.4562 1.42961 30.9966 -43.507 -16.6406 1.31759 -16.3045 5.83328 TIMING: 4226000 CPU: 11023.6, 0.00265642/step Wall: 11023.6, 0.00265642/step, 4.26061 hours remaining, 210.398438 MB of memory in use. ENERGY: 4226000 623.5688 1808.7493 1728.6472 89.5852 -211555.8755 18009.6000 0.0000 0.0000 34594.6105 -154701.1144 300.0224 -189295.7249 -154606.0476 300.2618 -119.5602 -84.9181 562139.7265 -7.8012 -7.9308 PRESSURE: 4227000 -136.575 10.0474 67.2085 10.0476 -68.5447 -16.4668 67.2085 -16.4675 -159.368 GPRESSURE: 4227000 -73.2183 61.994 64.5956 -11.8687 -56.3896 27.0469 89.8694 -110.522 -125.615 PRESSAVG: 4227000 -19.1834 25.2527 -8.5697 25.2527 25.5676 -43.4505 -8.56971 -43.4505 12.2265 GPRESSAVG: 4227000 -19.052 25.1264 -8.68365 25.7646 25.4151 -43.3588 -8.41949 -43.0969 12.2139 TIMING: 4227000 CPU: 11026.1, 0.00255966/step Wall: 11026.1, 0.00255966/step, 4.1047 hours remaining, 210.398438 MB of memory in use. ENERGY: 4227000 637.6645 1770.8768 1712.0047 105.9016 -211573.3544 18077.9148 0.0000 0.0000 34453.1765 -154815.8155 298.7958 -189268.9920 -154728.6547 300.8603 -121.4957 -85.0743 560099.9505 6.2036 6.1924 PRESSURE: 4228000 11.1327 -71.9395 -18.4887 -71.9393 -36.5789 -0.598231 -18.4892 -0.598394 72.5884 GPRESSURE: 4228000 45.7737 -62.1002 -43.758 -17.247 -4.18861 75.1493 -101.324 -66.7429 99.6928 PRESSAVG: 4228000 31.2473 22.9987 2.85996 22.9987 -27.8618 -0.286045 2.85991 -0.286053 15.9685 GPRESSAVG: 4228000 31.1321 22.9354 2.54236 22.76 -27.997 0.111655 2.80358 -0.624593 15.9542 TIMING: 4228000 CPU: 11028.7, 0.00256672/step Wall: 11028.7, 0.00256672/step, 4.1153 hours remaining, 210.398438 MB of memory in use. ENERGY: 4228000 579.0332 1791.7844 1722.3175 101.1806 -211885.6412 18182.4026 0.0000 0.0000 34672.3504 -154836.5725 300.6966 -189508.9228 -154742.2393 300.8179 15.7141 47.0926 561618.1146 6.4513 6.3631 LDB: ============= START OF LOAD BALANCING ============== 11032.7 LDB: ============== END OF LOAD BALANCING =============== 11032.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11032.7 LDB: ============= START OF LOAD BALANCING ============== 11033 LDB: Largest compute 5841 load 0.024146 is 20.3% of average load 0.119074 LDB: Average compute 0.001342 is 1.1% of average load 0.119074 LDB: TIME 11033 LOAD: AVG 0.119074 MAX 0.165566 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.609 MB LDB: TIME 11033 LOAD: AVG 0.119074 MAX 0.165566 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: TIME 11033 LOAD: AVG 0.119074 MAX 0.165566 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11033 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11033 PRESSURE: 4229000 -115.208 -51.1034 39.1801 -51.1038 -96.9875 23.072 39.18 23.072 -208.544 GPRESSURE: 4229000 -126.655 1.51817 77.327 -76.0096 -40.777 -26.3282 31.2781 125.587 -167.978 PRESSAVG: 4229000 -11.7472 21.3327 5.36685 21.3328 -3.28137 -14.2333 5.36685 -14.2333 13.2144 GPRESSAVG: 4229000 -11.235 21.7263 5.69212 21.2367 -3.43882 -14.4059 5.36863 -14.2704 12.9554 TIMING: 4229000 CPU: 11031.3, 0.00256878/step Wall: 11031.3, 0.00256878/step, 4.1179 hours remaining, 210.671875 MB of memory in use. ENERGY: 4229000 616.0722 1841.4262 1709.7885 117.2478 -211698.4572 17961.7641 0.0000 0.0000 34511.5152 -154940.6432 299.3018 -189452.1584 -154843.3650 300.8018 -140.2464 -111.8035 561907.5543 -0.6047 -0.5728 PRESSURE: 4230000 -137.926 113.757 -14.1059 113.758 -29.5667 121.463 -14.1067 121.466 -282.678 GPRESSURE: 4230000 -120.776 100.157 -72.7071 108.227 5.50938 209.332 90.8118 98.0347 -226.136 PRESSAVG: 4230000 -10.478 2.79189 -18.6315 2.79188 12.6626 52.4606 -18.6315 52.4607 -24.258 GPRESSAVG: 4230000 -10.8273 2.59446 -18.7956 2.88814 12.5924 52.3402 -17.9647 52.3328 -24.002 TIMING: 4230000 CPU: 11033.8, 0.00256359/step Wall: 11033.8, 0.00256359/step, 4.10887 hours remaining, 210.671875 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: 4230000 625.3684 1820.2942 1728.2657 106.3051 -211641.1478 17756.2380 0.0000 0.0000 34756.9167 -154847.7597 301.4300 -189604.6764 -154742.8602 300.7976 -150.0570 -113.8010 560213.1244 -7.3578 -7.4123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4230000 WRITING VELOCITIES TO RESTART FILE AT STEP 4230000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4230000 WRITING COORDINATES TO RESTART FILE AT STEP 4230000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4231000 102.391 58.5917 81.4038 58.5916 54.2526 -104.563 81.4018 -104.564 -46.3314 GPRESSURE: 4231000 85.806 17.1059 113.336 108.271 105.752 -172.016 95.6449 27.1993 9.12927 PRESSAVG: 4231000 5.29168 9.3039 -0.763795 9.30392 14.2066 16.6491 -0.763831 16.6491 3.6155 GPRESSAVG: 4231000 4.92127 9.32946 -0.353562 9.55293 14.2538 16.1906 -1.27379 17.1833 3.67111 TIMING: 4231000 CPU: 11036.4, 0.00257659/step Wall: 11036.4, 0.00257659/step, 4.12898 hours remaining, 210.796875 MB of memory in use. ENERGY: 4231000 577.4439 1774.2712 1724.4795 100.4598 -212279.0261 18266.2670 0.0000 0.0000 34849.0452 -154987.0595 302.2290 -189836.1047 -154890.9599 299.9564 36.7707 66.8956 561204.7082 7.7046 7.6154 PRESSURE: 4232000 -92.9144 178.68 90.3972 178.678 -55.681 -27.4057 90.397 -27.4051 -105.909 GPRESSURE: 4232000 -10.8922 178.963 55.7502 241.357 -59.7337 -45.0544 5.22663 -25.73 -82.3724 PRESSAVG: 4232000 2.21669 25.5787 -44.9502 25.5787 -12.3876 6.02113 -44.9502 6.02111 23.7886 GPRESSAVG: 4232000 2.57285 25.699 -45.1299 25.7445 -12.6815 6.58684 -45.0894 5.15443 23.7141 TIMING: 4232000 CPU: 11039, 0.00256098/step Wall: 11039, 0.00256098/step, 4.10326 hours remaining, 210.796875 MB of memory in use. ENERGY: 4232000 589.3039 1733.5802 1722.0448 107.4432 -212151.4856 18102.4092 0.0000 0.0000 34582.0836 -155314.6207 299.9138 -189896.7044 -155226.6384 299.8741 -84.8348 -50.9994 561795.6015 4.5392 4.5352 LDB: ============= START OF LOAD BALANCING ============== 11043 LDB: ============== END OF LOAD BALANCING =============== 11043 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11043 LDB: ============= START OF LOAD BALANCING ============== 11043.2 LDB: Largest compute 5841 load 0.024682 is 20.7% of average load 0.119184 LDB: Average compute 0.001335 is 1.1% of average load 0.119184 LDB: TIME 11043.2 LOAD: AVG 0.119184 MAX 0.16344 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.855 MB LDB: TIME 11043.2 LOAD: AVG 0.119184 MAX 0.16344 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.059 MB LDB: TIME 11043.2 LOAD: AVG 0.119184 MAX 0.16344 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.059 MB LDB: ============== END OF LOAD BALANCING =============== 11043.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11043.3 PRESSURE: 4233000 29.5746 6.29392 -34.1547 6.29456 -131.707 -22.445 -34.1557 -22.4443 156.423 GPRESSURE: 4233000 68.261 -28.7031 -80.1594 34.4198 -90.5842 32.3119 -91.8684 42.9185 170.331 PRESSAVG: 4233000 13.9697 -8.46708 17.8933 -8.46704 -31.3225 -14.842 17.8933 -14.8419 32.5399 GPRESSAVG: 4233000 13.776 -8.4888 17.7824 -8.77416 -30.9573 -15.0802 18.2057 -14.4102 32.5119 TIMING: 4233000 CPU: 11041.5, 0.00257025/step Wall: 11041.5, 0.00257025/step, 4.11741 hours remaining, 213.375000 MB of memory in use. ENERGY: 4233000 585.6978 1767.5041 1720.1998 104.7645 -212511.0733 18480.2875 0.0000 0.0000 34855.4309 -154997.1886 302.2844 -189852.6195 -154902.4483 299.9978 18.0968 49.3360 563297.9371 5.0623 5.1102 PRESSURE: 4234000 -79.3931 -26.727 -108.868 -26.7269 -186.913 -102.527 -108.868 -102.526 -93.8494 GPRESSURE: 4234000 5.36231 -8.82427 -54.8936 11.8535 -160.133 -84.5742 -148.599 -174.102 -93.5667 PRESSAVG: 4234000 -0.535461 -24.8525 -6.33496 -24.8525 -4.47645 -23.0746 -6.335 -23.0746 20.3462 GPRESSAVG: 4234000 -0.405006 -24.516 -6.16333 -25.0071 -4.64139 -22.7379 -6.68565 -22.9907 20.1396 TIMING: 4234000 CPU: 11044.1, 0.0025509/step Wall: 11044.1, 0.0025509/step, 4.08569 hours remaining, 213.445312 MB of memory in use. ENERGY: 4234000 570.7520 1813.2937 1724.8940 88.8012 -211823.6913 17946.6880 0.0000 0.0000 34608.7904 -155070.4720 300.1454 -189679.2624 -154979.3518 300.1190 -120.0517 -82.7791 561953.8406 5.1114 5.0311 WRITING VELOCITIES TO RESTART FILE AT STEP 4235000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4235000 WRITING COORDINATES TO RESTART FILE AT STEP 4235000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4235000 291.368 -181.561 67.4584 -181.561 611.313 156.008 67.4575 156.006 141.257 GPRESSURE: 4235000 303.276 -212.698 23.0737 -132.319 649.096 132.52 59.966 152.389 183.062 PRESSAVG: 4235000 18.6952 20.0938 10.5472 20.0938 8.54881 2.63269 10.5471 2.6327 -6.76346 GPRESSAVG: 4235000 18.6771 19.4938 10.1282 20.2796 8.50041 1.9129 10.6285 3.0988 -6.46302 TIMING: 4235000 CPU: 11046.8, 0.00269706/step Wall: 11046.8, 0.00269706/step, 4.31905 hours remaining, 213.570312 MB of memory in use. ENERGY: 4235000 626.2052 1803.7139 1743.2712 101.5474 -212924.7265 18873.5043 0.0000 0.0000 34619.9207 -155156.5638 300.2419 -189776.4845 -155069.6469 300.2412 347.9793 378.4782 560403.6772 6.8268 6.9048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4235000 PRESSURE: 4236000 11.6773 -35.5477 76.7886 -35.5489 -234.933 14.9961 76.7881 14.9968 -44.1442 GPRESSURE: 4236000 77.2094 -53.0014 43.1185 -56.5565 -218.741 -17.2996 63.7665 48.1877 -29.941 PRESSAVG: 4236000 36.4644 -10.3614 10.2068 -10.3614 2.55735 -12.2678 10.2067 -12.2678 -35.1389 GPRESSAVG: 4236000 36.2236 -9.85313 10.5451 -10.6242 2.7274 -11.6356 10.2108 -12.6753 -35.2528 TIMING: 4236000 CPU: 11049.4, 0.00257832/step Wall: 11049.4, 0.00257832/step, 4.12817 hours remaining, 213.570312 MB of memory in use. ENERGY: 4236000 616.9487 1750.9727 1734.0212 100.5748 -211864.0590 18213.1400 0.0000 0.0000 34432.6503 -155015.7514 298.6178 -189448.4017 -154923.9628 300.1357 -89.1332 -57.1575 563587.4452 1.2943 1.2327 LDB: ============= START OF LOAD BALANCING ============== 11053.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11053.4 LDB: =============== DONE WITH MIGRATION ================ 11053.4 LDB: ============= START OF LOAD BALANCING ============== 11053.6 LDB: Largest compute 5841 load 0.023140 is 19.4% of average load 0.119209 LDB: Average compute 0.001334 is 1.1% of average load 0.119209 LDB: TIME 11053.6 LOAD: AVG 0.119209 MAX 0.165702 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 11053.6 LOAD: AVG 0.119209 MAX 0.165702 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: TIME 11053.6 LOAD: AVG 0.119209 MAX 0.165702 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: ============== END OF LOAD BALANCING =============== 11053.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11053.7 PRESSURE: 4237000 -124.162 -56.5049 -148.353 -56.5054 -193.709 -54.0034 -148.353 -54.0036 -27.1531 GPRESSURE: 4237000 -78.2892 -64.1526 -139.515 -34.3082 -214.067 4.01792 -156.935 -124.508 42.3969 PRESSAVG: 4237000 33.4441 36.9027 2.17631 36.9027 -14.2141 25.9784 2.17627 25.9783 -15.1791 GPRESSAVG: 4237000 33.425 36.6521 2.34942 37.1667 -14.4069 25.7613 2.24823 26.25 -15.284 TIMING: 4237000 CPU: 11051.9, 0.00257714/step Wall: 11051.9, 0.00257714/step, 4.12556 hours remaining, 210.093750 MB of memory in use. ENERGY: 4237000 625.9556 1743.0517 1711.5448 93.6152 -212139.1689 17997.0616 0.0000 0.0000 34635.9021 -155332.0379 300.3805 -189967.9400 -155234.9100 299.5801 -115.0079 -83.3197 560505.8374 1.3503 1.2447 PRESSURE: 4238000 -188.656 -15.6762 -41.1169 -15.6773 -29.8877 68.0395 -41.1168 68.0393 7.70747 GPRESSURE: 4238000 -152.464 42.7542 -17.8839 5.70435 -83.8523 14.7849 -20.3398 35.7209 126.359 PRESSAVG: 4238000 -30.7444 1.03259 -17.7301 1.03257 6.53152 -4.22341 -17.7301 -4.22338 30.725 GPRESSAVG: 4238000 -30.6476 0.842468 -17.9999 0.984786 6.32643 -3.86683 -17.5751 -4.35013 30.8645 TIMING: 4238000 CPU: 11054.5, 0.00255973/step Wall: 11054.5, 0.00255973/step, 4.09699 hours remaining, 210.093750 MB of memory in use. ENERGY: 4238000 596.9052 1682.9842 1747.2767 92.7369 -212212.6076 18223.8386 0.0000 0.0000 34509.8420 -155359.0241 299.2872 -189868.8660 -155259.5105 299.1408 -70.2788 -36.6527 561019.7512 2.1707 2.1811 PRESSURE: 4239000 121.812 -211.48 -43.3453 -211.48 182.604 95.0376 -43.3447 95.0373 57.3181 GPRESSURE: 4239000 151.52 -223.752 -79.5977 -130.691 223.642 106.285 -51.2609 113.206 92.2996 PRESSAVG: 4239000 -7.79468 -1.47113 4.92876 -1.47114 -3.98016 13.3803 4.92878 13.3803 8.68868 GPRESSAVG: 4239000 -7.8951 -1.32222 4.69653 -1.44015 -4.04906 13.0413 5.15913 13.7895 8.4237 TIMING: 4239000 CPU: 11057, 0.00255961/step Wall: 11057, 0.00255961/step, 4.09608 hours remaining, 210.093750 MB of memory in use. ENERGY: 4239000 560.1382 1825.1313 1763.6388 96.5011 -212506.3433 18457.6137 0.0000 0.0000 34445.7659 -155357.5543 298.7315 -189803.3202 -155264.3855 298.7563 120.5780 155.8207 562596.2071 -1.0287 -1.1735 PRESSURE: 4240000 40.0216 27.7643 66.6026 27.7639 -19.881 9.5418 66.6033 9.54202 -73.8441 GPRESSURE: 4240000 51.8587 32.5914 4.6698 58.8066 2.81335 25.2515 123.279 -29.3481 -5.2041 PRESSAVG: 4240000 -25.3183 -9.79398 16.9995 -9.79399 50.8425 13.275 16.9995 13.275 -14.4996 GPRESSAVG: 4240000 -25.6188 -10.0388 17.2389 -9.76893 50.7494 13.1384 16.9343 13.2862 -14.1714 TIMING: 4240000 CPU: 11059.6, 0.00256799/step Wall: 11059.6, 0.00256799/step, 4.10878 hours remaining, 210.093750 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: 4240000 599.9740 1834.1272 1741.4713 105.1501 -212392.9771 18329.3477 0.0000 0.0000 34675.1546 -155107.7521 300.7209 -189782.9067 -155023.3038 299.3859 -17.9012 16.4893 562944.5142 3.6749 3.6531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4240000 WRITING COORDINATES TO DCD FILE MD.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 ============== 11063.7 LDB: ============== END OF LOAD BALANCING =============== 11063.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11063.7 LDB: ============= START OF LOAD BALANCING ============== 11064 LDB: Largest compute 5841 load 0.022941 is 19.3% of average load 0.119111 LDB: Average compute 0.001339 is 1.1% of average load 0.119111 LDB: TIME 11064 LOAD: AVG 0.119111 MAX 0.164041 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.57 MB LDB: TIME 11064 LOAD: AVG 0.119111 MAX 0.164041 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.648 MB LDB: TIME 11064 LOAD: AVG 0.119111 MAX 0.164041 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.648 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11064 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11064 PRESSURE: 4241000 -98.8939 25.7958 -159.525 25.795 -241.004 -56.1876 -159.524 -56.1877 30.867 GPRESSURE: 4241000 -104.362 46.0341 -154.754 17.6329 -143.574 -61.6959 -119.062 -128.853 29.9521 PRESSAVG: 4241000 63.0065 11.1043 -11.4084 11.1043 -10.6276 16.74 -11.4084 16.74 -49.8832 GPRESSAVG: 4241000 63.4236 11.1751 -11.2783 11.2408 -10.8698 16.6522 -11.835 16.4539 -49.9815 TIMING: 4241000 CPU: 11062.3, 0.00266927/step Wall: 11062.3, 0.00266927/step, 4.27009 hours remaining, 210.035156 MB of memory in use. ENERGY: 4241000 577.8939 1818.2054 1738.3212 100.1407 -212188.2610 18112.6690 0.0000 0.0000 34492.3911 -155348.6397 299.1359 -189841.0309 -155260.6039 299.7558 -103.0104 -72.6613 561562.5268 0.8319 0.8574 PRESSURE: 4242000 -176.026 4.18736 -79.1499 4.18816 -162.747 -6.89109 -79.1499 -6.89145 -101.451 GPRESSURE: 4242000 -128.684 -21.8119 -118.597 47.5597 -159.939 -8.89809 -129.271 -25.99 -65.892 PRESSAVG: 4242000 25.5813 27.57 23.5748 27.57 -2.1319 -6.66644 23.5748 -6.66646 -28.6295 GPRESSAVG: 4242000 25.913 28.0509 23.6479 27.6962 -2.20132 -6.528 23.9115 -6.59114 -28.706 TIMING: 4242000 CPU: 11064.8, 0.00256246/step Wall: 11064.8, 0.00256246/step, 4.09851 hours remaining, 210.035156 MB of memory in use. ENERGY: 4242000 635.1068 1791.1864 1758.0516 102.4051 -211849.7707 17962.6743 0.0000 0.0000 34541.1478 -155059.1987 299.5587 -189600.3465 -154968.5738 299.5972 -146.7417 -118.1717 562339.1895 -1.7267 -1.6648 PRESSURE: 4243000 332.857 -28.8665 -115.691 -28.8671 98.1893 -3.64557 -115.69 -3.64489 161.597 GPRESSURE: 4243000 354.674 48.6528 -165.226 -62.4449 132.377 96.9947 -132.703 7.69657 194.346 PRESSAVG: 4243000 8.2112 9.98354 7.30021 9.98355 -5.09286 -6.48515 7.30023 -6.48509 -5.973 GPRESSAVG: 4243000 7.9857 9.95515 7.12202 9.37721 -4.77515 -6.338 7.34401 -6.13041 -5.75145 TIMING: 4243000 CPU: 11067.4, 0.00255988/step Wall: 11067.4, 0.00255988/step, 4.09368 hours remaining, 210.035156 MB of memory in use. ENERGY: 4243000 596.2873 1764.5467 1717.7282 99.5789 -212513.0409 18384.9092 0.0000 0.0000 34843.5528 -155106.4379 302.1814 -189949.9907 -155013.8171 299.4804 197.5479 227.1322 560322.1126 -0.9516 -0.8470 PRESSURE: 4244000 -392.258 -60.9753 6.03936 -60.9743 -68.4302 98.6349 6.03987 98.635 -220.758 GPRESSURE: 4244000 -343.272 -51.0227 -84.0149 -56.5631 -54.0124 152.738 91.5213 94.805 -184.662 PRESSAVG: 4244000 -14.8017 1.41588 23.6525 1.41587 14.8418 2.1585 23.6525 2.15851 12.5404 GPRESSAVG: 4244000 -14.8416 1.21439 23.4016 1.69082 14.9266 1.9507 23.6221 1.68713 12.4693 TIMING: 4244000 CPU: 11070, 0.00256007/step Wall: 11070, 0.00256007/step, 4.09326 hours remaining, 210.035156 MB of memory in use. ENERGY: 4244000 609.7891 1758.9493 1732.2095 118.1862 -211970.6194 17952.6692 0.0000 0.0000 34335.3771 -155463.4389 297.7742 -189798.8160 -155370.4945 298.8992 -227.1487 -193.9820 563039.8772 4.1935 4.1848 LDB: ============= START OF LOAD BALANCING ============== 11074 LDB: ============== END OF LOAD BALANCING =============== 11074 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11074 LDB: ============= START OF LOAD BALANCING ============== 11074.3 LDB: Largest compute 5840 load 0.024777 is 20.8% of average load 0.119162 LDB: Average compute 0.001345 is 1.1% of average load 0.119162 LDB: TIME 11074.3 LOAD: AVG 0.119162 MAX 0.164954 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.809 MB LDB: TIME 11074.3 LOAD: AVG 0.119162 MAX 0.164954 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: TIME 11074.3 LOAD: AVG 0.119162 MAX 0.164954 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11074.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11074.3 WRITING COORDINATES TO DCD FILE MD.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: 4245000 104.081 -5.36176 -125.875 -5.3613 -18.3175 73.1863 -125.875 73.1856 -194.06 GPRESSURE: 4245000 118.623 17.9994 -180.42 -74.0547 31.5123 24.3664 -91.8652 31.5426 -160.741 PRESSAVG: 4245000 -0.252053 -10.2929 -6.75165 -10.2929 3.41958 23.2264 -6.75167 23.2264 -11.2106 GPRESSAVG: 4245000 -0.600642 -10.2742 -6.91818 -10.6042 3.50796 23.1382 -6.65597 23.2215 -11.2822 TIMING: 4245000 CPU: 11072.6, 0.00260709/step Wall: 11072.6, 0.00260709/step, 4.16772 hours remaining, 210.746094 MB of memory in use. ENERGY: 4245000 622.8174 1767.3164 1709.5471 106.1131 -212520.1259 18152.9535 0.0000 0.0000 34543.5612 -155617.8172 299.5797 -190161.3784 -155527.5874 299.1234 -36.0987 -3.5353 562789.4873 -2.6810 -2.7916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4245000 PRESSURE: 4246000 89.0775 -171.756 32.4959 -171.756 -80.679 116.688 32.4952 116.688 164.848 GPRESSURE: 4246000 140.375 -141.412 43.5357 -161.245 -48.2365 146.284 46.9216 128.976 180.272 PRESSAVG: 4246000 -2.76579 -18.4285 -13.3134 -18.4285 -14.2742 -12.9362 -13.3133 -12.9363 11.0425 GPRESSAVG: 4246000 -2.44892 -18.5927 -12.883 -18.2406 -14.2864 -13.288 -13.5538 -12.7145 10.8128 TIMING: 4246000 CPU: 11075.1, 0.00256434/step Wall: 11075.1, 0.00256434/step, 4.09868 hours remaining, 210.746094 MB of memory in use. ENERGY: 4246000 607.2559 1762.2500 1747.8835 111.8380 -213076.1872 18649.0230 0.0000 0.0000 34305.7826 -155892.1542 297.5175 -190197.9368 -155800.2239 298.1138 57.7488 90.8036 560712.2409 -1.9992 -1.9742 PRESSURE: 4247000 -191.258 -35.9229 -173.506 -35.9231 -185.076 63.6823 -173.507 63.6836 19.7224 GPRESSURE: 4247000 -170.507 -28.5157 -204.494 -87.4405 -185.948 94.1536 -144.603 47.1059 91.468 PRESSAVG: 4247000 16.9471 -20.2017 -10.0423 -20.2017 -32.375 49.5696 -10.0423 49.5696 28.5576 GPRESSAVG: 4247000 16.6488 -20.034 -10.4245 -20.1676 -32.5504 49.5998 -9.89701 49.5814 29.029 TIMING: 4247000 CPU: 11077.7, 0.00255908/step Wall: 11077.7, 0.00255908/step, 4.08956 hours remaining, 210.746094 MB of memory in use. ENERGY: 4247000 599.9144 1796.2399 1712.9137 99.0514 -212455.4471 18348.7025 0.0000 0.0000 34470.9780 -155427.6471 298.9502 -189898.6251 -155336.6248 298.4703 -118.8704 -88.3290 564047.5402 4.3766 4.3758 PRESSURE: 4248000 -211.774 -22.3141 -5.13349 -22.3138 -75.8483 40.4017 -5.13213 40.4018 -91.841 GPRESSURE: 4248000 -128.112 -37.8722 -10.1306 -70.4394 -46.7616 12.0811 34.2504 3.1908 -108.288 PRESSAVG: 4248000 -28.3675 5.66505 -29.1516 5.66504 -1.12119 13.4026 -29.1515 13.4025 39.135 GPRESSAVG: 4248000 -28.2342 5.74943 -29.0405 5.65965 -0.650161 13.3222 -29.0915 13.0349 38.6626 TIMING: 4248000 CPU: 11080.3, 0.00256589/step Wall: 11080.3, 0.00256589/step, 4.09972 hours remaining, 210.746094 MB of memory in use. ENERGY: 4248000 603.2557 1782.4038 1720.3866 98.0293 -212162.4556 18341.6432 0.0000 0.0000 34258.7616 -155357.9754 297.1097 -189616.7370 -155267.3259 299.1383 -126.4877 -94.3872 564187.6901 3.2154 3.2594 LDB: ============= START OF LOAD BALANCING ============== 11084.3 LDB: ============== END OF LOAD BALANCING =============== 11084.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11084.3 LDB: ============= START OF LOAD BALANCING ============== 11084.6 LDB: Largest compute 5841 load 0.023951 is 20.1% of average load 0.119149 LDB: Average compute 0.001343 is 1.1% of average load 0.119149 LDB: TIME 11084.6 LOAD: AVG 0.119149 MAX 0.163451 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 11084.6 LOAD: AVG 0.119149 MAX 0.163451 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.719 MB LDB: TIME 11084.6 LOAD: AVG 0.119149 MAX 0.163451 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11084.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11084.6 PRESSURE: 4249000 52.3718 130.604 94.1122 130.604 197.617 -123.929 94.1123 -123.93 149.484 GPRESSURE: 4249000 81.7081 68.7706 92.1516 139.503 203.049 -35.7313 77.7425 -157.213 219.249 PRESSAVG: 4249000 -47.3466 2.83131 23.3813 2.8313 17.5145 1.69232 23.3813 1.69233 27.2224 GPRESSAVG: 4249000 -47.2133 2.92211 23.6577 2.58864 17.0565 1.59804 23.0389 1.75991 27.5161 TIMING: 4249000 CPU: 11082.8, 0.0025812/step Wall: 11082.8, 0.0025812/step, 4.12347 hours remaining, 210.546875 MB of memory in use. ENERGY: 4249000 616.4615 1840.0492 1745.6692 92.9478 -212603.5987 18578.3555 0.0000 0.0000 34641.1097 -155089.0058 300.4257 -189730.1155 -154995.6154 299.5845 133.1574 168.0020 562799.5164 -0.8699 -0.8802 PRESSURE: 4250000 80.9358 -166.907 60.1301 -166.908 4.48918 -80.1192 60.1312 -80.1194 -71.9336 GPRESSURE: 4250000 150.45 -86.1601 73.2944 -98.6369 47.3952 -52.3779 0.169771 -69.8172 -88.506 PRESSAVG: 4250000 -8.49634 16.6945 -2.01737 16.6945 8.21093 2.76603 -2.01739 2.76604 4.43686 GPRESSAVG: 4250000 -8.64643 16.7407 -2.1096 16.2994 8.39027 3.12134 -1.65485 2.77928 4.32971 TIMING: 4250000 CPU: 11085.4, 0.00256206/step Wall: 11085.4, 0.00256206/step, 4.09217 hours remaining, 210.746094 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: 4250000 589.8011 1804.5456 1730.4018 94.0609 -211924.8322 18112.2474 0.0000 0.0000 34563.2026 -155030.5729 299.7500 -189593.7754 -154926.2681 300.5109 4.4971 36.4463 560749.6818 1.3838 1.3578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4250000 WRITING COORDINATES TO DCD FILE MD.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 37.7343 -59.6874 2.23215 -59.6887 -39.5871 -13.5546 2.23241 -13.5556 -207.785 GPRESSURE: 4251000 83.0117 67.0139 45.0801 -116.34 12.1097 136.311 16.6102 -84.7917 -193.845 PRESSAVG: 4251000 -9.75999 -14.4042 -2.81695 -14.4042 5.04416 6.75809 -2.81693 6.75812 10.2073 GPRESSAVG: 4251000 -9.74437 -14.4045 -2.79661 -14.1428 4.73251 6.53139 -2.60494 7.34594 10.3093 TIMING: 4251000 CPU: 11088, 0.00257737/step Wall: 11088, 0.00257737/step, 4.11592 hours remaining, 210.871094 MB of memory in use. ENERGY: 4251000 629.9802 1786.8626 1710.8526 102.7255 -212233.9639 18260.6541 0.0000 0.0000 34713.0505 -155029.8383 301.0496 -189742.8888 -154935.7057 299.7385 -69.8792 -32.9078 562201.3307 1.8305 1.7658 PRESSURE: 4252000 -167.119 99.66 -29.3715 99.6593 -40.6616 -88.7453 -29.3722 -88.7446 12.0386 GPRESSURE: 4252000 -128.28 128.285 -54.1779 15.0537 -79.3044 -149.52 -75.3482 -125.188 84.4039 PRESSAVG: 4252000 -6.98369 25.9053 -23.8908 25.9054 -10.0239 -5.19946 -23.8908 -5.19942 22.6293 GPRESSAVG: 4252000 -7.2443 24.9744 -23.1783 26.4739 -9.96304 -5.20879 -24.2657 -5.39023 22.5477 TIMING: 4252000 CPU: 11090.5, 0.00256524/step Wall: 11090.5, 0.00256524/step, 4.09583 hours remaining, 210.871094 MB of memory in use. ENERGY: 4252000 619.5537 1812.3880 1758.1277 97.3734 -212204.8342 18171.9523 0.0000 0.0000 34584.5307 -155160.9083 299.9350 -189745.4390 -155069.6244 300.1733 -65.2475 -41.0601 562350.1085 1.8739 1.7801 LDB: ============= START OF LOAD BALANCING ============== 11094.6 LDB: ============== END OF LOAD BALANCING =============== 11094.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11094.6 LDB: ============= START OF LOAD BALANCING ============== 11094.8 LDB: Largest compute 5841 load 0.023125 is 19.4% of average load 0.119182 LDB: Average compute 0.001337 is 1.1% of average load 0.119182 LDB: TIME 11094.8 LOAD: AVG 0.119182 MAX 0.163473 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 11094.8 LOAD: AVG 0.119182 MAX 0.163473 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 11094.8 LOAD: AVG 0.119182 MAX 0.163473 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: ============== END OF LOAD BALANCING =============== 11094.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11094.9 PRESSURE: 4253000 63.3302 -4.44577 10.8364 -4.44558 -42.328 -51.0132 10.8368 -51.0148 177.423 GPRESSURE: 4253000 95.4215 -73.7744 33.4408 1.99258 -11.4703 -116.907 80.0417 0.910918 208.244 PRESSAVG: 4253000 43.2791 25.983 12.6903 25.983 -26.1145 16.5259 12.6903 16.5259 -7.8877 GPRESSAVG: 4253000 43.3683 26.7447 12.3592 25.4944 -26.0384 16.6452 12.8426 16.3595 -7.92302 TIMING: 4253000 CPU: 11093.1, 0.00257954/step Wall: 11093.1, 0.00257954/step, 4.11796 hours remaining, 211.828125 MB of memory in use. ENERGY: 4253000 558.4460 1802.1349 1766.9328 103.9449 -212146.5616 18207.1708 0.0000 0.0000 34558.3552 -155149.5770 299.7080 -189707.9322 -155058.6158 299.8986 66.1417 97.3984 560364.2527 3.0923 3.1356 PRESSURE: 4254000 -141.939 3.17404 62.6277 3.17276 -141.91 132.218 62.628 132.216 -83.1948 GPRESSURE: 4254000 -109.182 -114.4 109.794 15.2319 -80.4387 106.527 50.1957 123.435 -85.7902 PRESSAVG: 4254000 14.0967 11.2431 21.3194 11.2432 -13.9817 -13.8318 21.3194 -13.8318 7.0473 GPRESSAVG: 4254000 14.1757 11.067 21.3522 11.3498 -14.409 -13.6504 21.1844 -13.6879 7.64534 TIMING: 4254000 CPU: 11095.7, 0.00255835/step Wall: 11095.7, 0.00255835/step, 4.08341 hours remaining, 212.027344 MB of memory in use. ENERGY: 4254000 622.9896 1778.1433 1729.1429 108.4831 -211678.6207 17929.9946 0.0000 0.0000 34495.8892 -155013.9780 299.1662 -189509.8672 -154917.2529 299.9065 -122.3481 -91.8038 561728.9720 2.3874 2.4707 WRITING COORDINATES TO DCD FILE MD.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: 4255000 45.5293 146.492 -270.676 146.491 -179.853 -61.086 -270.676 -61.0846 62.7896 GPRESSURE: 4255000 96.5641 168.152 -314.491 125.902 -171.138 36.3871 -189.518 -111.753 105.239 PRESSAVG: 4255000 -14.0176 -20.4122 -46.2246 -20.4122 12.9278 12.9104 -46.2246 12.9104 15.7619 GPRESSAVG: 4255000 -13.9194 -20.6036 -46.3534 -20.5019 13.4516 12.5738 -45.9109 12.5698 15.3476 TIMING: 4255000 CPU: 11098.4, 0.00270053/step Wall: 11098.4, 0.00270053/step, 4.30959 hours remaining, 212.152344 MB of memory in use. ENERGY: 4255000 616.6404 1756.6258 1724.6310 85.7263 -212585.6764 18333.8551 0.0000 0.0000 34618.2613 -155449.9366 300.2275 -190068.1979 -155358.3951 299.6063 -23.8446 10.2216 560582.1843 4.8907 4.9599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4255000 PRESSURE: 4256000 87.6417 -155.473 197.888 -155.475 -186.087 114.41 197.887 114.408 84.6253 GPRESSURE: 4256000 121.679 -233.922 152.85 35.9545 -145.915 135.843 249.05 61.7461 110.364 PRESSAVG: 4256000 3.58323 9.24975 -4.11615 9.24976 8.621 17.7602 -4.11613 17.7602 -13.9998 GPRESSAVG: 4256000 3.51242 8.99656 -4.50693 9.67602 8.50949 17.9837 -3.98437 17.5595 -13.9666 TIMING: 4256000 CPU: 11100.9, 0.00255945/step Wall: 11100.9, 0.00255945/step, 4.08375 hours remaining, 212.152344 MB of memory in use. ENERGY: 4256000 608.7559 1836.4584 1752.8953 96.7123 -212760.1431 18283.5985 0.0000 0.0000 34589.6198 -155592.1030 299.9791 -190181.7228 -155506.0944 298.6125 -4.6068 28.7095 560661.7252 -0.5985 -0.6482 LDB: ============= START OF LOAD BALANCING ============== 11105 LDB: ============== END OF LOAD BALANCING =============== 11105 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11105 LDB: ============= START OF LOAD BALANCING ============== 11105.2 LDB: Largest compute 5841 load 0.022870 is 19.2% of average load 0.119146 LDB: Average compute 0.001339 is 1.1% of average load 0.119146 LDB: TIME 11105.2 LOAD: AVG 0.119146 MAX 0.165318 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.57 MB LDB: TIME 11105.2 LOAD: AVG 0.119146 MAX 0.165318 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: TIME 11105.2 LOAD: AVG 0.119146 MAX 0.165318 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11105.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11105.2 PRESSURE: 4257000 -44.3665 49.7127 137.528 49.7133 33.8537 16.4946 137.527 16.4944 201.055 GPRESSURE: 4257000 -7.54017 -38.302 104.912 112.324 39.1558 31.5914 153.745 -34.7552 259.807 PRESSAVG: 4257000 12.3221 10.2316 2.68565 10.2316 4.20509 5.97281 2.6857 5.97281 -11.0164 GPRESSAVG: 4257000 12.4861 10.3593 3.23745 10.4507 4.04333 5.64637 2.3693 6.06524 -11.0183 TIMING: 4257000 CPU: 11103.5, 0.00256593/step Wall: 11103.5, 0.00256593/step, 4.09337 hours remaining, 211.578125 MB of memory in use. ENERGY: 4257000 582.9057 1790.4116 1721.1102 88.8381 -212861.8752 18532.9974 0.0000 0.0000 34519.6170 -155625.9951 299.3720 -190145.6121 -155527.9179 298.3779 63.5141 97.1409 561821.6356 1.8369 1.8371 PRESSURE: 4258000 -63.1624 39.0862 103.133 39.0863 -143.698 -68.4704 103.132 -68.4724 -79.5074 GPRESSURE: 4258000 -9.67971 90.5675 103.432 -4.53611 -102.969 -98.5108 141.039 -13.0211 -67.4574 PRESSAVG: 4258000 11.5175 -60.3639 -4.80148 -60.3639 15.2576 -17.459 -4.80148 -17.459 -6.79087 GPRESSAVG: 4258000 11.455 -60.3751 -4.64188 -61.0022 15.4523 -17.4582 -4.6405 -17.1378 -6.79221 TIMING: 4258000 CPU: 11106.1, 0.00255882/step Wall: 11106.1, 0.00255882/step, 4.08131 hours remaining, 211.578125 MB of memory in use. ENERGY: 4258000 571.1496 1730.0098 1716.3007 106.2290 -212352.2067 18121.8681 0.0000 0.0000 34532.0757 -155574.5738 299.4801 -190106.6495 -155473.7789 298.7354 -95.4558 -60.0353 560137.1688 6.6614 6.7050 PRESSURE: 4259000 77.5094 151.834 187.132 151.834 196.145 -73.6425 187.132 -73.6426 37.6448 GPRESSURE: 4259000 128.497 82.5966 169.846 78.3646 224.346 -45.4756 141.476 -80.9037 56.8536 PRESSAVG: 4259000 31.4068 5.21143 6.15486 5.21141 -39.3066 -28.5059 6.15489 -28.5059 18.5499 GPRESSAVG: 4259000 31.4722 5.19249 5.85811 5.54011 -39.5198 -28.2381 6.04748 -28.983 18.6108 TIMING: 4259000 CPU: 11108.6, 0.00256237/step Wall: 11108.6, 0.00256237/step, 4.08626 hours remaining, 211.578125 MB of memory in use. ENERGY: 4259000 582.6647 1772.9423 1741.9688 101.2086 -212609.6204 18611.9463 0.0000 0.0000 34461.2261 -155337.6636 298.8656 -189798.8897 -155250.1087 298.7777 103.7664 136.5655 560758.1399 3.5500 3.5211 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 4260000 -283.239 -89.8527 232.612 -89.8531 -336.032 69.9858 232.613 69.9869 -127.472 GPRESSURE: 4260000 -240.693 -93.8331 194.84 -198.173 -307.26 21.5215 270.943 -1.57569 -100.58 PRESSAVG: 4260000 24.1031 -11.3932 -5.06222 -11.3932 -13.1297 1.00828 -5.06223 1.0083 -11.2454 GPRESSAVG: 4260000 23.9824 -11.579 -4.81641 -11.5903 -13.2145 0.490954 -5.19817 1.09821 -11.4849 TIMING: 4260000 CPU: 11111.2, 0.00257717/step Wall: 11111.2, 0.00257717/step, 4.10915 hours remaining, 211.578125 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: 4260000 626.1958 1778.4956 1748.8463 110.4360 -211848.0590 18007.5491 0.0000 0.0000 34369.7497 -155206.7864 298.0723 -189576.5361 -155121.5786 299.0238 -248.9145 -216.1775 563048.2987 -0.0907 -0.2390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4260000 LDB: ============= START OF LOAD BALANCING ============== 11115.2 LDB: ============== END OF LOAD BALANCING =============== 11115.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11115.3 LDB: ============= START OF LOAD BALANCING ============== 11115.5 LDB: Largest compute 5842 load 0.021710 is 18.2% of average load 0.119160 LDB: Average compute 0.001342 is 1.1% of average load 0.119160 LDB: TIME 11115.5 LOAD: AVG 0.11916 MAX 0.164261 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.32 MB LDB: TIME 11115.5 LOAD: AVG 0.11916 MAX 0.164261 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: TIME 11115.5 LOAD: AVG 0.11916 MAX 0.164261 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11115.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11115.5 PRESSURE: 4261000 -105.288 49.9788 207.233 49.979 -154.496 -53.839 207.233 -53.8407 -269.91 GPRESSURE: 4261000 -39.2992 -34.675 230.721 97.6522 -103.641 -16.4664 133.352 -16.4885 -289.866 PRESSAVG: 4261000 21.3181 10.2411 0.1516 10.2411 16.72 -4.98821 0.151571 -4.98825 -19.4491 GPRESSAVG: 4261000 21.1623 10.4477 -0.326331 10.3306 16.897 -4.69252 -0.0140391 -4.88373 -19.3401 TIMING: 4261000 CPU: 11113.8, 0.00257728/step Wall: 11113.8, 0.00257728/step, 4.10861 hours remaining, 212.027344 MB of memory in use. ENERGY: 4261000 598.4595 1732.5299 1732.0551 121.0697 -211777.4360 17882.2445 0.0000 0.0000 34774.4707 -154936.6066 301.5822 -189711.0773 -154839.9863 299.5533 -176.5648 -144.2688 562360.0396 6.1963 6.2397 PRESSURE: 4262000 -248.156 -64.348 -67.5462 -64.3475 -216.639 38.0961 -67.5465 38.0956 -113.518 GPRESSURE: 4262000 -111.534 -14.1104 -68.6704 -110.154 -267.834 58.6115 -14.6282 46.7901 -103.929 PRESSAVG: 4262000 46.6236 -6.37926 -1.08712 -6.37922 -14.5695 -34.9514 -1.08712 -34.9514 -31.0955 GPRESSAVG: 4262000 46.7524 -6.54591 -1.25579 -6.14543 -14.6544 -34.2803 -0.790594 -35.2466 -30.9563 TIMING: 4262000 CPU: 11116.3, 0.00255775/step Wall: 11116.3, 0.00255775/step, 4.07677 hours remaining, 212.027344 MB of memory in use. ENERGY: 4262000 638.1161 1776.0582 1718.2642 100.1190 -212066.3369 18001.0932 0.0000 0.0000 34458.1435 -155374.5427 298.8389 -189832.6862 -155288.1870 300.0912 -192.7708 -161.0986 561755.8865 0.3195 0.3806 PRESSURE: 4263000 64.3174 13.0132 -116.134 13.0125 182.49 -5.40545 -116.133 -5.40472 62.9046 GPRESSURE: 4263000 123.446 53.3359 -144.53 2.2887 195.653 -11.0779 -84.9295 20.0996 81.843 PRESSAVG: 4263000 16.4482 -22.8574 -16.3363 -22.8574 3.25842 -2.45774 -16.3363 -2.45775 -5.30695 GPRESSAVG: 4263000 16.4779 -22.6903 -15.9521 -23.2166 3.35346 -2.80486 -16.6644 -2.16835 -5.47994 TIMING: 4263000 CPU: 11118.9, 0.00256571/step Wall: 11118.9, 0.00256571/step, 4.08875 hours remaining, 212.027344 MB of memory in use. ENERGY: 4263000 618.7202 1766.8457 1754.1511 89.7945 -212274.7485 18331.2587 0.0000 0.0000 34451.1079 -155262.8703 298.7779 -189713.9782 -155167.2986 298.9521 103.2372 133.6474 561595.8377 4.7999 4.7838 PRESSURE: 4264000 -4.98621 87.5208 -168.114 87.52 -42.2333 -32.5026 -168.113 -32.5027 -172.247 GPRESSURE: 4264000 93.3812 103.085 -119.584 115.033 -65.6586 -31.5769 -157.793 -51.0378 -144.707 PRESSAVG: 4264000 41.6927 4.34211 -3.45455 4.34207 12.0343 -19.6912 -3.45457 -19.6912 -46.525 GPRESSAVG: 4264000 41.6646 4.73996 -3.87304 4.45719 12.1642 -19.8293 -3.24729 -19.1837 -46.5379 TIMING: 4264000 CPU: 11121.5, 0.00256043/step Wall: 11121.5, 0.00256043/step, 4.07961 hours remaining, 212.027344 MB of memory in use. ENERGY: 4264000 598.2313 1811.0680 1738.5914 108.5074 -212286.2993 18294.1623 0.0000 0.0000 34390.4934 -155345.2455 298.2522 -189735.7390 -155254.9637 299.2658 -73.1554 -38.9947 562385.8151 2.4007 2.4303 LDB: ============= START OF LOAD BALANCING ============== 11125.5 LDB: ============== END OF LOAD BALANCING =============== 11125.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11125.5 LDB: ============= START OF LOAD BALANCING ============== 11125.8 LDB: Largest compute 5841 load 0.023995 is 20.1% of average load 0.119156 LDB: Average compute 0.001341 is 1.1% of average load 0.119156 LDB: TIME 11125.8 LOAD: AVG 0.119156 MAX 0.163968 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 11125.8 LOAD: AVG 0.119156 MAX 0.163968 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 11125.8 LOAD: AVG 0.119156 MAX 0.163968 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11125.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11125.8 PRESSURE: 4265000 199.924 -12.451 119.804 -12.4495 48.9777 -54.8974 119.805 -54.8988 -19.8735 GPRESSURE: 4265000 257.219 20.4701 117.556 8.52656 54.8553 -48.8208 147.627 -67.5068 12.1006 PRESSAVG: 4265000 -8.05257 4.41178 -15.7466 4.41181 21.8576 -9.27342 -15.7466 -9.27339 4.54121 GPRESSAVG: 4265000 -8.31719 4.26162 -14.8635 4.44596 22.1007 -9.46573 -16.479 -9.85686 4.23185 TIMING: 4265000 CPU: 11124.1, 0.0025779/step Wall: 11124.1, 0.0025779/step, 4.10674 hours remaining, 210.296875 MB of memory in use. ENERGY: 4265000 584.0057 1774.5068 1747.4843 95.5581 -212914.3305 18559.2716 0.0000 0.0000 34398.2436 -155755.2603 298.3194 -190153.5039 -155658.9843 298.3651 76.3429 108.0583 561817.5013 6.1154 6.0051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4265000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4265000 WRITING COORDINATES TO RESTART FILE AT STEP 4265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4266000 -16.7939 -10.1476 69.5349 -10.1469 -220.032 -285.348 69.5348 -285.349 -108.981 GPRESSURE: 4266000 35.1905 -18.8312 31.5041 2.53504 -174.816 -337.914 88.371 -290.115 -105.569 PRESSAVG: 4266000 14.4459 7.9546 13.7724 7.95459 -7.04613 -15.531 13.7724 -15.531 -4.02525 GPRESSAVG: 4266000 14.5085 8.27308 13.8147 7.96886 -7.46028 -15.4345 14.1241 -15.7096 -3.77102 TIMING: 4266000 CPU: 11126.6, 0.0025832/step Wall: 11126.6, 0.0025832/step, 4.11446 hours remaining, 210.296875 MB of memory in use. ENERGY: 4266000 582.8796 1773.0795 1751.1926 88.1578 -212145.5960 18135.9605 0.0000 0.0000 34345.3902 -155468.9358 297.8610 -189814.3260 -155377.0343 298.6840 -115.2689 -81.7317 560753.8447 1.1249 1.0924 PRESSURE: 4267000 -10.2055 92.5885 83.5215 92.5897 -57.9063 -89.3915 83.5217 -89.3902 -57.0814 GPRESSURE: 4267000 -66.812 73.4442 130.447 89.1345 -4.65581 -64.7435 54.7791 -130.108 39.2255 PRESSAVG: 4267000 -2.51622 15.7557 8.76708 15.7557 8.47675 -12.2854 8.76708 -12.2854 9.06052 GPRESSAVG: 4267000 -2.58553 15.2872 8.665 15.9495 8.71902 -12.0579 8.56373 -11.9702 8.68267 TIMING: 4267000 CPU: 11129.2, 0.0025713/step Wall: 11129.2, 0.0025713/step, 4.0948 hours remaining, 210.296875 MB of memory in use. ENERGY: 4267000 594.0929 1677.8706 1770.5612 97.3854 -212129.3409 18119.6928 0.0000 0.0000 34406.1633 -155463.5746 298.3881 -189869.7380 -155366.2481 299.0747 -41.7311 -10.7474 561485.0314 5.0070 4.9387 PRESSURE: 4268000 235.551 -202.248 -14.0051 -202.25 -199.724 2.97467 -14.0044 2.97364 -52.6915 GPRESSURE: 4268000 302.755 -186.977 5.09071 -229.759 -171.273 -29.699 -28.8689 26.7797 -40.1671 PRESSAVG: 4268000 33.48 -11.526 -1.72345 -11.5261 1.9545 10.8378 -1.72344 10.8378 -24.2639 GPRESSAVG: 4268000 33.7522 -11.3098 -2.08949 -11.8882 1.9968 10.5476 -1.51547 10.7818 -24.1961 TIMING: 4268000 CPU: 11131.8, 0.00256751/step Wall: 11131.8, 0.00256751/step, 4.08804 hours remaining, 210.296875 MB of memory in use. ENERGY: 4268000 585.7044 1830.7004 1735.3601 99.4149 -212346.1656 18308.0486 0.0000 0.0000 34547.6971 -155239.2401 299.6155 -189786.9372 -155150.4679 299.2926 -5.6215 30.4385 563400.7225 3.7235 3.8509 LDB: ============= START OF LOAD BALANCING ============== 11135.8 LDB: ============== END OF LOAD BALANCING =============== 11135.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11135.8 LDB: ============= START OF LOAD BALANCING ============== 11136.1 LDB: Largest compute 5841 load 0.024340 is 20.4% of average load 0.119187 LDB: Average compute 0.001349 is 1.1% of average load 0.119187 LDB: TIME 11136.1 LOAD: AVG 0.119187 MAX 0.15824 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 11136.1 LOAD: AVG 0.119187 MAX 0.15824 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 11136.1 LOAD: AVG 0.119187 MAX 0.15824 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: ============== END OF LOAD BALANCING =============== 11136.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11136.1 PRESSURE: 4269000 52.2648 -21.1892 64.8122 -21.1876 -180.143 -55.7769 64.8118 -55.7754 -211.064 GPRESSURE: 4269000 67.4574 63.9267 92.5609 27.6902 -121.583 -58.1112 106.769 -33.883 -185.216 PRESSAVG: 4269000 29.1426 -38.676 16.0315 -38.676 -19.3935 -0.0889352 16.0316 -0.0889568 -16.2334 GPRESSAVG: 4269000 29.1699 -39.0955 16.0361 -38.2095 -19.558 0.261491 16.0635 -0.304769 -16.0802 TIMING: 4269000 CPU: 11134.3, 0.00257199/step Wall: 11134.3, 0.00257199/step, 4.09447 hours remaining, 213.058594 MB of memory in use. ENERGY: 4269000 631.0163 1813.4149 1726.1127 108.0943 -212249.6948 18162.0966 0.0000 0.0000 34645.6421 -155163.3180 300.4650 -189808.9601 -155075.3169 300.0875 -112.9808 -79.7805 562156.6082 -2.1614 -2.1561 WRITING COORDINATES TO DCD FILE MD.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: 4270000 3.55936 101.376 -68.3164 101.374 108.706 36.701 -68.316 36.7014 53.8297 GPRESSURE: 4270000 49.638 96.8275 -113.456 108.902 159.335 34.0563 -77.42 127.941 60.5698 PRESSAVG: 4270000 27.6737 20.1899 -18.9241 20.19 13.8241 3.82577 -18.9241 3.82574 -12.2846 GPRESSAVG: 4270000 27.5909 20.5274 -19.3996 20.0471 13.8813 3.7075 -18.699 4.02431 -12.1288 TIMING: 4270000 CPU: 11137, 0.00264604/step Wall: 11137, 0.00264604/step, 4.21161 hours remaining, 213.183594 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: 4270000 611.1772 1799.0833 1742.8004 109.0194 -212550.7287 18382.3163 0.0000 0.0000 34424.9365 -155481.3957 298.5509 -189906.3322 -155389.9526 299.4632 55.3650 89.8476 561274.0089 9.7377 9.7811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4270000 PRESSURE: 4271000 67.1031 -85.8672 70.2095 -85.8671 -189.755 -59.5974 70.2103 -59.5969 -31.9819 GPRESSURE: 4271000 73.7971 -71.722 -64.8869 -79.9284 -123.113 -43.7627 165.123 -25.8758 4.89228 PRESSAVG: 4271000 -23.8905 9.45882 -6.65268 9.45884 -1.28555 13.0421 -6.65269 13.0422 9.2747 GPRESSAVG: 4271000 -24.1169 9.40588 -6.38617 9.07334 -1.15989 13.4063 -6.92116 13.0684 9.12013 TIMING: 4271000 CPU: 11139.6, 0.00256553/step Wall: 11139.6, 0.00256553/step, 4.08276 hours remaining, 213.183594 MB of memory in use. ENERGY: 4271000 609.5145 1796.6093 1744.9212 107.5186 -212445.6339 18181.0177 0.0000 0.0000 34350.0336 -155656.0190 297.9013 -190006.0526 -155560.3588 298.3990 -51.5447 -14.8077 560498.4131 -5.3005 -5.3855 PRESSURE: 4272000 31.6974 41.3633 103.988 41.3632 325.791 60.1612 103.987 60.1606 398.184 GPRESSURE: 4272000 118.687 -12.9027 98.9403 52.9911 344.281 37.9718 95.4403 32.7112 384.689 PRESSAVG: 4272000 0.973364 -0.959798 2.34401 -0.959823 0.762031 -7.15949 2.34401 -7.15949 4.26169 GPRESSAVG: 4272000 0.827661 -1.12906 2.26314 -0.863523 0.844972 -7.52474 2.82356 -7.12911 4.21132 TIMING: 4272000 CPU: 11142.1, 0.00256908/step Wall: 11142.1, 0.00256908/step, 4.0877 hours remaining, 213.183594 MB of memory in use. ENERGY: 4272000 611.4667 1802.8515 1736.8554 102.1178 -213040.9005 18789.8330 0.0000 0.0000 34622.4856 -155375.2903 300.2641 -189997.7759 -155277.8016 298.9471 251.8909 282.5523 560925.0245 1.9990 1.9613 LDB: ============= START OF LOAD BALANCING ============== 11146.2 LDB: ============== END OF LOAD BALANCING =============== 11146.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11146.2 LDB: ============= START OF LOAD BALANCING ============== 11146.4 LDB: Largest compute 5841 load 0.024429 is 20.5% of average load 0.119155 LDB: Average compute 0.001344 is 1.1% of average load 0.119155 LDB: TIME 11146.4 LOAD: AVG 0.119155 MAX 0.164575 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.348 MB LDB: TIME 11146.4 LOAD: AVG 0.119155 MAX 0.164575 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.418 MB LDB: TIME 11146.4 LOAD: AVG 0.119155 MAX 0.164575 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.418 MB LDB: ============== END OF LOAD BALANCING =============== 11146.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11146.4 PRESSURE: 4273000 136.035 75.7664 -58.8808 75.7661 -13.2488 20.6481 -58.8811 20.6481 37.3106 GPRESSURE: 4273000 164.232 -20.3697 -85.2164 21.9872 -7.72404 29.8825 -50.3895 2.85954 87.8253 PRESSAVG: 4273000 3.20065 22.5352 -10.5108 22.5352 11.2143 -8.59025 -10.5108 -8.59026 -15.4562 GPRESSAVG: 4273000 3.32891 22.4494 -10.4319 22.5159 11.3539 -8.87952 -10.8407 -8.40518 -15.5366 TIMING: 4273000 CPU: 11144.7, 0.00256622/step Wall: 11144.7, 0.00256622/step, 4.08243 hours remaining, 210.796875 MB of memory in use. ENERGY: 4273000 584.9968 1796.7030 1729.7853 101.0451 -212025.7048 18282.1649 0.0000 0.0000 34646.3828 -154884.6270 300.4714 -189531.0098 -154793.6147 299.8232 53.3657 81.4446 561390.2818 -0.3471 -0.2846 PRESSURE: 4274000 -172.906 24.63 -114.382 24.6303 -23.7605 -16.6564 -114.381 -16.6558 69.6955 GPRESSURE: 4274000 -148.335 -9.11528 -92.0005 -0.00514942 -9.61632 -0.0831908 -63.0156 -102.077 119.22 PRESSAVG: 4274000 3.61588 -16.946 -10.6734 -16.946 27.7061 -11.0703 -10.6734 -11.0702 -13.9794 GPRESSAVG: 4274000 3.62465 -16.5045 -10.62 -16.9635 27.3012 -11.0624 -10.3436 -11.5084 -13.6276 TIMING: 4274000 CPU: 11147.2, 0.00255549/step Wall: 11147.2, 0.00255549/step, 4.06464 hours remaining, 210.796875 MB of memory in use. ENERGY: 4274000 594.5986 1798.9124 1767.0279 102.6177 -212170.3980 18152.4044 0.0000 0.0000 34605.4003 -155149.4366 300.1160 -189754.8369 -155055.6706 300.0932 -42.3237 -12.9103 563043.0824 5.7809 5.7661 PRESSURE: 4275000 202.578 24.2417 35.2917 24.2431 -59.4872 -140.276 35.2917 -140.275 -120.852 GPRESSURE: 4275000 183.298 16.1462 -16.6955 0.442139 -22.6575 -113.068 71.0032 -190.836 -45.2003 PRESSAVG: 4275000 -17.0542 17.369 1.54632 17.369 3.3638 -5.16203 1.54631 -5.16201 2.14378 GPRESSAVG: 4275000 -17.098 17.0247 1.58267 17.2004 3.42706 -4.6925 1.56244 -5.28126 1.9713 TIMING: 4275000 CPU: 11149.8, 0.00255381/step Wall: 11149.8, 0.00255381/step, 4.06127 hours remaining, 210.796875 MB of memory in use. ENERGY: 4275000 591.4485 1768.7206 1760.5516 107.8074 -212202.7238 18264.1528 0.0000 0.0000 34599.7833 -155110.2596 300.0673 -189710.0429 -155013.8467 299.5003 7.4130 38.4802 562793.1295 -3.8489 -3.8999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4275000 WRITING VELOCITIES TO RESTART FILE AT STEP 4275000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4275000 WRITING COORDINATES TO RESTART FILE AT STEP 4275000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4276000 56.2801 85.3278 -79.8495 85.3277 46.3049 22.531 -79.8494 22.5321 -42.3049 GPRESSURE: 4276000 89.1435 165.061 -134.852 -11.9474 40.899 70.5741 -0.277805 -34.881 34.7227 PRESSAVG: 4276000 27.2056 9.87077 -0.184261 9.87079 -32.0855 -6.70775 -0.184251 -6.70772 -3.28229 GPRESSAVG: 4276000 27.4019 10.2163 -0.0374409 10.2236 -32.2548 -7.22284 -0.436021 -6.21512 -3.23402 TIMING: 4276000 CPU: 11152.6, 0.00276782/step Wall: 11152.6, 0.00276782/step, 4.40084 hours remaining, 210.796875 MB of memory in use. ENERGY: 4276000 609.1448 1810.1700 1730.1188 99.9024 -211812.5801 18126.9470 0.0000 0.0000 34445.5811 -154990.7159 298.7299 -189436.2970 -154901.5189 299.8976 20.0934 54.9218 561915.8816 -2.7207 -2.6957 LDB: ============= START OF LOAD BALANCING ============== 11156.6 LDB: ============== END OF LOAD BALANCING =============== 11156.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11156.6 LDB: ============= START OF LOAD BALANCING ============== 11156.9 LDB: Largest compute 5841 load 0.025262 is 21.2% of average load 0.119158 LDB: Average compute 0.001339 is 1.1% of average load 0.119158 LDB: TIME 11156.9 LOAD: AVG 0.119158 MAX 0.16268 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.73 MB LDB: TIME 11156.9 LOAD: AVG 0.119158 MAX 0.16268 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.934 MB LDB: TIME 11156.9 LOAD: AVG 0.119158 MAX 0.16268 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11156.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11156.9 PRESSURE: 4277000 63.2273 24.9666 44.4704 24.9651 -102.49 15.0307 44.4698 15.0307 -251.964 GPRESSURE: 4277000 52.2053 126.288 72.6023 15.9882 -73.9101 7.06151 36.845 29.0135 -182.811 PRESSAVG: 4277000 4.9267 17.7617 13.0353 17.7618 2.4073 24.3561 13.0353 24.3561 -9.609 GPRESSAVG: 4277000 4.63777 17.5091 13.0331 17.6368 2.69823 24.8379 12.6405 24.255 -9.52167 TIMING: 4277000 CPU: 11155.2, 0.00258792/step Wall: 11155.2, 0.00258792/step, 4.11408 hours remaining, 213.308594 MB of memory in use. ENERGY: 4277000 572.8028 1826.6508 1750.4744 95.2467 -211786.5162 17937.2575 0.0000 0.0000 34572.1597 -155031.9243 299.8277 -189604.0840 -154937.6193 300.1322 -97.0757 -68.1718 562394.6708 -0.7583 -0.7286 PRESSURE: 4278000 216.117 -38.3275 -140.693 -38.328 -27.9853 -45.5445 -140.693 -45.5458 -210.926 GPRESSURE: 4278000 264.377 -133.652 -222.301 -31.8544 6.58158 25.7265 -96.8205 -85.5838 -205.89 PRESSAVG: 4278000 -32.8924 37.6248 31.3285 37.6248 16.0323 -11.1881 31.3285 -11.1881 11.3211 GPRESSAVG: 4278000 -32.7703 37.4005 31.02 37.7314 16.0528 -11.5286 31.3674 -11.2373 11.245 TIMING: 4278000 CPU: 11157.7, 0.00256019/step Wall: 11157.7, 0.00256019/step, 4.06928 hours remaining, 213.507812 MB of memory in use. ENERGY: 4278000 578.1889 1796.5568 1730.6443 97.0231 -211908.8210 18140.4709 0.0000 0.0000 34499.2509 -155066.6859 299.1954 -189565.9368 -154971.8535 299.9333 -7.5983 21.6895 562299.8660 -1.8463 -1.8242 PRESSURE: 4279000 -296.452 240.058 31.1517 240.057 -351.853 -2.93973 31.1515 -2.9406 -62.1674 GPRESSURE: 4279000 -317.3 222.666 -38.2374 256.532 -316.896 -63.1113 58.8736 16.9944 7.42745 PRESSAVG: 4279000 42.3224 -1.50256 26.2362 -1.50258 -0.70811 -10.1442 26.2362 -10.1442 -31.0449 GPRESSAVG: 4279000 42.2937 -1.35603 26.4078 -2.00931 -0.960697 -10.3197 26.3284 -10.3631 -30.7614 TIMING: 4279000 CPU: 11160.3, 0.00256294/step Wall: 11160.3, 0.00256294/step, 4.07293 hours remaining, 213.507812 MB of memory in use. ENERGY: 4279000 592.7845 1774.0129 1736.6559 103.0692 -212117.1519 17995.4076 0.0000 0.0000 34518.8462 -155396.3756 299.3653 -189915.2218 -155298.6693 299.5447 -236.8241 -208.9230 564278.0700 3.5231 3.5238 PRESSURE: 4280000 -97.9767 82.1525 -41.8747 82.1526 61.5219 -82.4968 -41.875 -82.4955 -254.841 GPRESSURE: 4280000 -47.7202 85.1979 -22.4363 91.2155 111.778 34.5143 13.4751 -63.8733 -249.308 PRESSAVG: 4280000 -20.8354 26.9605 -24.9654 26.9605 -11.0318 -4.56081 -24.9654 -4.56085 24.7342 GPRESSAVG: 4280000 -21.0029 27.4053 -24.6618 27.3273 -10.7635 -4.57209 -24.9469 -4.22231 24.5176 TIMING: 4280000 CPU: 11162.8, 0.00256487/step Wall: 11162.8, 0.00256487/step, 4.0753 hours remaining, 213.507812 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: 4280000 597.9849 1826.3381 1707.2541 105.5568 -211789.8537 17917.5615 0.0000 0.0000 34227.4394 -155407.7189 296.8381 -189635.1582 -155312.7044 299.0889 -97.0985 -61.7503 562738.2495 -2.3777 -2.4163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4280000 WRITING COORDINATES TO DCD FILE MD.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 ============== 11166.9 LDB: ============== END OF LOAD BALANCING =============== 11166.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11166.9 LDB: ============= START OF LOAD BALANCING ============== 11167.2 LDB: Largest compute 5841 load 0.024995 is 21.0% of average load 0.119269 LDB: Average compute 0.001335 is 1.1% of average load 0.119269 LDB: TIME 11167.2 LOAD: AVG 0.119269 MAX 0.16194 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.145 MB LDB: TIME 11167.2 LOAD: AVG 0.119269 MAX 0.16194 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.148 MB LDB: TIME 11167.2 LOAD: AVG 0.119269 MAX 0.16194 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11167.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11167.2 PRESSURE: 4281000 52.2568 26.9564 -67.368 26.9573 260.533 -209.339 -67.3677 -209.34 129.418 GPRESSURE: 4281000 64.5709 69.5019 -26.6186 -0.62687 333.454 -132.523 -11.475 -233.606 145.039 PRESSAVG: 4281000 25.0573 41.9995 -3.08683 41.9994 -35.7779 12.7779 -3.08686 12.7779 11.7958 GPRESSAVG: 4281000 25.0131 41.5107 -2.96592 42.0585 -35.6622 12.7437 -2.81763 12.7965 11.6744 TIMING: 4281000 CPU: 11165.4, 0.00259663/step Wall: 11165.4, 0.00259663/step, 4.12504 hours remaining, 211.257812 MB of memory in use. ENERGY: 4281000 628.7038 1807.8018 1766.8835 101.0767 -212474.0152 18507.5494 0.0000 0.0000 34518.0452 -155143.9548 299.3584 -189662.0000 -155050.7737 299.4888 147.4027 181.0212 559771.6089 0.3584 0.3418 PRESSURE: 4282000 105.61 17.5285 24.8882 17.529 72.1873 -180.285 24.8878 -180.286 -24.579 GPRESSURE: 4282000 103.228 -40.9279 61.7195 -32.9683 136.139 -163.893 90.5121 -193.5 15.2121 PRESSAVG: 4282000 -26.8098 3.288 11.8135 3.288 -5.34456 11.7302 11.8135 11.7302 54.2938 GPRESSAVG: 4282000 -26.7777 3.73931 11.09 3.48139 -5.26875 11.8251 11.7259 11.7229 54.1818 TIMING: 4282000 CPU: 11168, 0.0025632/step Wall: 11168, 0.0025632/step, 4.07122 hours remaining, 211.257812 MB of memory in use. ENERGY: 4282000 612.4236 1797.3580 1732.9819 91.6630 -212756.4585 18422.4766 0.0000 0.0000 34385.3898 -155714.1657 298.2079 -190099.5555 -155623.8829 299.6585 51.0729 84.8598 561714.9124 7.3798 7.3784 PRESSURE: 4283000 -131.375 -5.00299 -26.1848 -5.00236 0.284181 -27.6311 -26.185 -27.6288 -121.973 GPRESSURE: 4283000 -62.4085 -60.8546 15.4449 27.6576 33.644 -45.1336 3.99683 -101.8 -135.604 PRESSAVG: 4283000 5.38014 20.5961 -11.9321 20.5961 6.57945 -19.2926 -11.9321 -19.2926 19.6722 GPRESSAVG: 4283000 5.56451 20.2983 -11.7189 20.4001 6.38031 -19.6721 -12.0287 -19.352 19.6656 TIMING: 4283000 CPU: 11170.6, 0.00256031/step Wall: 11170.6, 0.00256031/step, 4.06592 hours remaining, 211.257812 MB of memory in use. ENERGY: 4283000 642.6302 1806.1348 1734.3490 97.3579 -212082.0844 18108.5513 0.0000 0.0000 34203.6408 -155489.4203 296.6317 -189693.0612 -155404.4996 298.6456 -84.3546 -54.7894 560720.3485 10.5439 10.5368 PRESSURE: 4284000 -163.475 -56.5675 -120.722 -56.569 -12.2388 65.0294 -120.722 65.0296 21.9352 GPRESSURE: 4284000 -154.112 -35.5664 -191.468 -44.3078 44.1236 -45.6252 -95.6062 79.2424 46.9227 PRESSAVG: 4284000 -8.59251 17.3835 -0.225728 17.3836 -21.7193 -2.30216 -0.22575 -2.30217 51.8478 GPRESSAVG: 4284000 -8.67356 17.7702 -0.131082 17.7946 -21.5349 -2.10268 -0.138574 -2.35544 51.8111 TIMING: 4284000 CPU: 11173.1, 0.00255863/step Wall: 11173.1, 0.00255863/step, 4.06254 hours remaining, 211.257812 MB of memory in use. ENERGY: 4284000 598.8140 1765.2590 1765.3087 118.3470 -212482.0077 18220.8299 0.0000 0.0000 34411.6746 -155601.7745 298.4359 -190013.4491 -155509.6075 298.9661 -51.2595 -21.0218 560798.0527 7.1787 7.2009 LDB: ============= START OF LOAD BALANCING ============== 11177.2 LDB: ============== END OF LOAD BALANCING =============== 11177.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11177.2 LDB: ============= START OF LOAD BALANCING ============== 11177.4 LDB: Largest compute 5841 load 0.025195 is 21.1% of average load 0.119228 LDB: Average compute 0.001335 is 1.1% of average load 0.119228 LDB: TIME 11177.4 LOAD: AVG 0.119228 MAX 0.158441 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.797 MB LDB: TIME 11177.4 LOAD: AVG 0.119228 MAX 0.158441 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: TIME 11177.4 LOAD: AVG 0.119228 MAX 0.158441 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.871 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: 4285000 68.1501 40.0317 -52.565 40.0319 -71.995 74.8784 -52.5647 74.8781 225.353 GPRESSURE: 4285000 96.8232 2.40533 -93.8548 31.7252 -10.6285 70.8878 -112.956 71.1966 242.276 PRESSAVG: 4285000 -39.7022 20.7559 -0.685985 20.7558 32.96 -25.4762 -0.685969 -25.4762 20.238 GPRESSAVG: 4285000 -39.7603 21.1664 -0.77255 20.5902 32.8154 -25.1006 -0.383772 -25.5821 20.1795 TIMING: 4285000 CPU: 11175.7, 0.00258592/step Wall: 11175.7, 0.00258592/step, 4.10515 hours remaining, 213.886719 MB of memory in use. ENERGY: 4285000 611.0247 1813.2631 1730.6146 102.6635 -212556.7793 18402.2759 0.0000 0.0000 34375.0738 -155521.8637 298.1185 -189896.9375 -155430.0800 299.0494 73.8359 109.4901 560072.9172 4.4986 4.4115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4285000 WRITING COORDINATES TO DCD FILE MD.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 -21.8266 -2.46675 11.4125 -2.46552 -50.1693 -68.9693 11.4116 -68.969 95.0849 GPRESSURE: 4286000 49.6785 29.117 -42.7214 13.841 -42.0919 4.44032 -20.2214 -53.2158 126.687 PRESSAVG: 4286000 3.27244 3.01256 -14.8407 3.01258 -20.0111 17.0031 -14.8407 17.0032 30.3365 GPRESSAVG: 4286000 3.21671 2.56771 -14.5998 3.20252 -20.429 16.6016 -15.6865 17.2339 30.7047 TIMING: 4286000 CPU: 11178.5, 0.00282186/step Wall: 11178.5, 0.00282186/step, 4.47892 hours remaining, 213.957031 MB of memory in use. ENERGY: 4286000 613.0373 1735.5446 1725.4963 96.3738 -212771.7220 18554.9755 0.0000 0.0000 34566.1398 -155480.1547 299.7755 -190046.2945 -155393.7390 298.9749 7.6963 44.7579 563555.3912 4.5326 4.4975 PRESSURE: 4287000 -298.316 74.2316 -5.70586 74.2314 143.854 -157.04 -5.70501 -157.041 -272.236 GPRESSURE: 4287000 -339.888 -0.860088 2.16727 115.642 213.337 -133.771 13.0944 -151.141 -205.802 PRESSAVG: 4287000 19.9252 37.5695 15.4271 37.5695 4.00381 -7.00415 15.4271 -7.0042 -25.318 GPRESSAVG: 4287000 19.7099 37.4071 15.0932 37.5038 3.74785 -7.06449 15.5544 -7.66649 -24.9971 TIMING: 4287000 CPU: 11181.1, 0.00256852/step Wall: 11181.1, 0.00256852/step, 4.0761 hours remaining, 213.957031 MB of memory in use. ENERGY: 4287000 591.5552 1748.7635 1724.4203 104.6869 -211805.9824 17915.6785 0.0000 0.0000 34434.3619 -155286.5161 298.6326 -189720.8780 -155195.9571 298.8943 -142.2329 -110.7845 562102.1396 -0.4630 -0.5131 PRESSURE: 4288000 -190.377 123.987 87.9084 123.987 -59.422 -91.7558 87.9084 -91.7566 -269.646 GPRESSURE: 4288000 -94.9965 102.687 33.3308 121.299 -61.6574 -160.99 103.676 -30.2456 -283.249 PRESSAVG: 4288000 -18.7318 2.48316 33.4637 2.48316 29.9032 14.7799 33.4637 14.7799 -12.8582 GPRESSAVG: 4288000 -18.4534 2.63293 33.3376 2.52223 30.0841 14.7885 34.2854 15.1851 -13.2815 TIMING: 4288000 CPU: 11183.7, 0.00256827/step Wall: 11183.7, 0.00256827/step, 4.07499 hours remaining, 213.957031 MB of memory in use. ENERGY: 4288000 622.2112 1839.8838 1710.2212 103.3793 -212207.6125 18112.0351 0.0000 0.0000 34585.5812 -155234.3007 299.9441 -189819.8819 -155142.3699 299.5009 -173.1481 -146.6345 562626.3681 -0.5622 -0.5503 LDB: ============= START OF LOAD BALANCING ============== 11187.7 LDB: ============== END OF LOAD BALANCING =============== 11187.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11187.7 LDB: ============= START OF LOAD BALANCING ============== 11188 LDB: Largest compute 5841 load 0.024660 is 20.7% of average load 0.119104 LDB: Average compute 0.001336 is 1.1% of average load 0.119104 LDB: TIME 11188 LOAD: AVG 0.119104 MAX 0.161626 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 11188 LOAD: AVG 0.119104 MAX 0.161626 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 11188 LOAD: AVG 0.119104 MAX 0.161626 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11188 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11188 PRESSURE: 4289000 -120.282 -149.15 -195.849 -149.149 -49.3764 140.345 -195.849 140.345 -299.889 GPRESSURE: 4289000 -70.5887 -72.0727 -73.4428 -179.221 1.56838 109.283 -232.761 186.175 -297.355 PRESSAVG: 4289000 12.0457 -4.65382 5.75755 -4.6538 -35.3077 -4.11446 5.75755 -4.11445 25.0857 GPRESSAVG: 4289000 12.1064 -4.51344 6.09354 -4.96035 -35.4857 -4.07215 5.49067 -4.16253 25.1451 TIMING: 4289000 CPU: 11186.3, 0.00258343/step Wall: 11186.3, 0.00258343/step, 4.09833 hours remaining, 212.988281 MB of memory in use. ENERGY: 4289000 590.4593 1781.5569 1697.7882 105.0935 -211696.4118 17931.6098 0.0000 0.0000 34469.8543 -155120.0498 298.9405 -189589.9040 -155027.5493 299.5884 -156.5158 -122.1252 562951.0649 0.6079 0.5886 WRITING VELOCITIES TO RESTART FILE AT STEP 4290000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4290000 WRITING COORDINATES TO RESTART FILE AT STEP 4290000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4290000 -50.5609 -20.0587 54.901 -20.0594 144.021 -133.687 54.8994 -133.688 194.309 GPRESSURE: 4290000 48.0035 28.2542 106.207 -19.2622 121.551 -134.7 -25.9534 -23.0235 215.825 PRESSAVG: 4290000 29.0093 -18.052 -3.56625 -18.052 0.740511 7.70998 -3.56624 7.70991 -13.7205 GPRESSAVG: 4290000 28.6511 -17.9031 -3.80739 -17.9389 0.767368 7.95214 -3.63853 8.02397 -13.3821 TIMING: 4290000 CPU: 11188.9, 0.00263903/step Wall: 11188.9, 0.00263903/step, 4.1858 hours remaining, 213.187500 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: 4290000 606.3298 1826.5756 1736.6632 105.5869 -212097.9620 18103.7475 0.0000 0.0000 34592.3308 -155126.7282 300.0026 -189719.0590 -155030.9932 299.7587 95.9232 128.4600 560436.6396 5.3431 5.3454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4290000 PRESSURE: 4291000 -357.38 38.1304 -10.2078 38.1302 -245.83 111.883 -10.2077 111.882 -152.151 GPRESSURE: 4291000 -299.93 36.0778 20.6928 15.9007 -214.563 58.9347 67.2777 80.2401 -128.566 PRESSAVG: 4291000 -27.316 9.95407 16.9848 9.95406 11.2168 -19.1088 16.9848 -19.1089 4.50058 GPRESSAVG: 4291000 -27.032 10.0968 17.1806 10.1397 11.2396 -19.6566 16.8125 -19.1619 4.41888 TIMING: 4291000 CPU: 11191.5, 0.00258241/step Wall: 11191.5, 0.00258241/step, 4.09528 hours remaining, 213.187500 MB of memory in use. ENERGY: 4291000 621.9820 1769.8929 1703.0034 87.9285 -211935.5628 18020.6309 0.0000 0.0000 34638.4360 -155093.6892 300.4025 -189732.1252 -155005.7052 300.0285 -251.7869 -214.3532 563789.8639 -3.8662 -3.7912 PRESSURE: 4292000 175.669 -92.6228 93.3138 -92.6232 -325.314 29.1174 93.3135 29.1187 -139.511 GPRESSURE: 4292000 210.199 -98.6975 44.1901 -91.4091 -262.051 22.9708 64.4616 56.9768 -135.251 PRESSAVG: 4292000 24.144 -7.95757 -16.7175 -7.95753 -13.2541 -12.2584 -16.7175 -12.2584 -4.96951 GPRESSAVG: 4292000 24.1435 -8.0294 -16.857 -7.74241 -13.0984 -11.649 -16.5997 -12.548 -5.30816 TIMING: 4292000 CPU: 11194, 0.00255668/step Wall: 11194, 0.00255668/step, 4.05375 hours remaining, 213.187500 MB of memory in use. ENERGY: 4292000 615.6760 1735.7178 1726.8803 113.1252 -212120.6176 18329.0236 0.0000 0.0000 34486.0492 -155114.1454 299.0809 -189600.1946 -155027.4839 299.8803 -96.3852 -62.3677 562571.9742 1.9734 1.9123 LDB: ============= START OF LOAD BALANCING ============== 11198.1 LDB: ============== END OF LOAD BALANCING =============== 11198.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11198.1 LDB: ============= START OF LOAD BALANCING ============== 11198.3 LDB: Largest compute 5841 load 0.024718 is 20.7% of average load 0.119227 LDB: Average compute 0.001334 is 1.1% of average load 0.119227 LDB: TIME 11198.3 LOAD: AVG 0.119227 MAX 0.161056 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.715 MB LDB: TIME 11198.3 LOAD: AVG 0.119227 MAX 0.161056 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.715 MB LDB: TIME 11198.3 LOAD: AVG 0.119227 MAX 0.161056 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.715 MB LDB: ============== END OF LOAD BALANCING =============== 11198.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11198.3 PRESSURE: 4293000 170.651 9.87336 106.055 9.87334 18.3999 -2.59089 106.057 -2.59043 -122.092 GPRESSURE: 4293000 197.935 -28.7959 164.254 41.1285 76.1165 -4.34456 54.2233 -17.0438 -101.416 PRESSAVG: 4293000 17.3169 14.4481 -18.2998 14.4481 7.55286 -0.312014 -18.2998 -0.312052 -24.6045 GPRESSAVG: 4293000 17.609 13.9064 -18.4487 14.232 7.1583 -0.931934 -18.1342 -0.0220101 -24.3952 TIMING: 4293000 CPU: 11196.6, 0.00258037/step Wall: 11196.6, 0.00258037/step, 4.09061 hours remaining, 212.019531 MB of memory in use. ENERGY: 4293000 598.4845 1761.0416 1726.2987 102.5379 -212019.1300 18128.7665 0.0000 0.0000 34532.1527 -155169.8481 299.4807 -189702.0007 -155080.3364 299.4267 22.3197 57.5453 561457.3166 0.0884 0.1240 PRESSURE: 4294000 -147.77 64.9973 66.8174 64.9967 -225.675 4.50881 66.8171 4.50758 -184.969 GPRESSURE: 4294000 -75.7322 73.3034 66.743 75.511 -211.407 -11.84 31.1086 -40.71 -173.297 PRESSAVG: 4294000 35.1363 27.4449 21.4606 27.4448 -14.6201 -2.39539 21.4606 -2.39537 -29.3828 GPRESSAVG: 4294000 34.9893 28.0415 21.8321 27.0485 -14.3146 -2.01257 21.4771 -2.88435 -29.2812 TIMING: 4294000 CPU: 11199.2, 0.00255829/step Wall: 11199.2, 0.00255829/step, 4.05488 hours remaining, 212.089844 MB of memory in use. ENERGY: 4294000 589.2268 1765.2041 1728.2369 104.4736 -211840.0452 18095.5384 0.0000 0.0000 34488.8420 -155068.5234 299.1051 -189557.3654 -154973.5663 300.0014 -186.1380 -153.4787 565866.7682 -2.9555 -2.8688 PRESSURE: 4295000 224.249 -18.6042 41.2461 -18.6048 -95.5843 38.3361 41.2465 38.3365 -154.078 GPRESSURE: 4295000 210.566 -60.3009 58.5869 -60.7447 -24.4659 19.2003 57.4737 70.4095 -108.197 PRESSAVG: 4295000 13.0052 -27.7904 -1.16933 -27.7904 -30.1419 13.8449 -1.16931 13.8449 16.9522 GPRESSAVG: 4295000 13.3237 -28.2604 -1.15 -27.4242 -30.1114 13.9549 -1.42535 14.2035 17.0386 TIMING: 4295000 CPU: 11201.7, 0.00256819/step Wall: 11201.7, 0.00256819/step, 4.06986 hours remaining, 212.089844 MB of memory in use. ENERGY: 4295000 591.7479 1802.5568 1718.9027 103.0177 -211753.2715 17997.3939 0.0000 0.0000 34653.3713 -154886.2812 300.5320 -189539.6525 -154792.8380 300.6076 -8.4711 25.9677 561069.4994 -0.0615 0.0836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4295000 WRITING COORDINATES TO DCD FILE MD.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 62.4343 49.2027 51.793 49.2032 175.727 46.1234 51.7931 46.1237 14.5778 GPRESSURE: 4296000 36.0192 11.8028 110.945 53.7387 266.272 71.5601 85.022 2.43612 55.7399 PRESSAVG: 4296000 3.97392 0.566044 2.09817 0.566035 2.77993 -11.8092 2.09817 -11.8091 7.81817 GPRESSAVG: 4296000 3.85522 0.934378 1.97227 0.104257 2.87885 -11.661 1.99118 -11.9973 7.81539 TIMING: 4296000 CPU: 11204.3, 0.00258359/step Wall: 11204.3, 0.00258359/step, 4.09356 hours remaining, 212.214844 MB of memory in use. ENERGY: 4296000 646.0836 1794.2774 1715.9685 98.6579 -212196.4786 18414.7081 0.0000 0.0000 34417.7319 -155109.0513 298.4884 -189526.7832 -155013.1261 300.7927 84.2462 119.3438 561454.5589 4.8573 4.8498 LDB: ============= START OF LOAD BALANCING ============== 11208.4 LDB: ============== END OF LOAD BALANCING =============== 11208.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11208.4 LDB: ============= START OF LOAD BALANCING ============== 11208.6 LDB: Largest compute 5841 load 0.024905 is 20.9% of average load 0.119158 LDB: Average compute 0.001332 is 1.1% of average load 0.119158 LDB: TIME 11208.6 LOAD: AVG 0.119158 MAX 0.158955 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.023 MB LDB: TIME 11208.6 LOAD: AVG 0.119158 MAX 0.158955 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.223 MB LDB: TIME 11208.6 LOAD: AVG 0.119158 MAX 0.158955 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.223 MB LDB: ============== END OF LOAD BALANCING =============== 11208.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11208.6 PRESSURE: 4297000 -162.192 155.76 -63.5327 155.76 -30.5617 -25.7403 -63.5329 -25.7402 19.9752 GPRESSURE: 4297000 -123.84 108.15 -106.251 128.941 1.26487 -36.6683 -62.0345 -113.042 34.0133 PRESSAVG: 4297000 -18.3794 -1.45336 -0.728461 -1.4534 -11.7714 23.6664 -0.728459 23.6664 30.139 GPRESSAVG: 4297000 -18.1916 -1.47544 -0.867964 -1.55985 -11.7013 23.3049 -0.919317 23.768 29.9726 TIMING: 4297000 CPU: 11206.9, 0.00257486/step Wall: 11206.9, 0.00257486/step, 4.07901 hours remaining, 211.816406 MB of memory in use. ENERGY: 4297000 629.2679 1700.4261 1747.9378 90.5874 -212211.3095 18260.3705 0.0000 0.0000 34663.3357 -155119.3841 300.6184 -189782.7198 -155022.3760 299.8710 -57.5928 -29.5206 564258.6674 -0.0039 0.0265 PRESSURE: 4298000 -24.5101 -67.6393 -67.9797 -67.6396 163.2 -133.935 -67.9803 -133.935 143.295 GPRESSURE: 4298000 16.3088 -76.7881 6.6245 -92.1704 241.027 -155.826 -52.0055 -178.917 111.107 PRESSAVG: 4298000 14.7857 -19.5941 -4.61893 -19.5941 -22.1065 -31.7133 -4.61893 -31.7133 -18.2861 GPRESSAVG: 4298000 14.6734 -19.4586 -5.09903 -19.4282 -22.1161 -31.5287 -4.19407 -31.9098 -18.2785 TIMING: 4298000 CPU: 11209.5, 0.00255841/step Wall: 11209.5, 0.00255841/step, 4.05223 hours remaining, 211.816406 MB of memory in use. ENERGY: 4298000 598.9143 1817.5541 1731.7862 89.9689 -212313.7175 18319.9171 0.0000 0.0000 34520.4677 -155235.1093 299.3794 -189755.5770 -155147.1680 299.8370 93.9952 122.8141 562896.1712 -8.5356 -8.5737 PRESSURE: 4299000 344.814 -3.96337 -20.8782 -3.96287 156.249 72.3021 -20.8775 72.303 191.112 GPRESSURE: 4299000 383.504 66.1191 -13.0595 -26.5113 217.238 73.0806 -32.941 76.393 201.791 PRESSAVG: 4299000 -16.6809 2.69633 -19.173 2.69636 10.4869 -24.9934 -19.1731 -24.9933 -2.64618 GPRESSAVG: 4299000 -16.7747 2.81549 -19.2299 2.42354 10.2493 -25.3762 -19.3977 -25.0982 -2.27194 TIMING: 4299000 CPU: 11212, 0.00256314/step Wall: 11212, 0.00256314/step, 4.05901 hours remaining, 211.816406 MB of memory in use. ENERGY: 4299000 602.7890 1780.0749 1764.3602 108.3817 -212608.8715 18542.7510 0.0000 0.0000 34285.6132 -155524.9016 297.3426 -189810.5148 -155434.6563 299.3949 230.7250 267.5109 560460.5017 -2.9468 -2.9324 PRESSURE: 4300000 134.24 -22.8078 -73.8869 -22.8077 99.6482 16.7379 -73.8869 16.7383 8.08614 GPRESSURE: 4300000 139.177 -120.105 -29.5212 23.9919 159.328 4.30313 -28.1001 8.72422 45.2949 PRESSAVG: 4300000 -12.7791 17.3494 16.5527 17.3494 27.954 -10.6985 16.5527 -10.6985 -6.80771 GPRESSAVG: 4300000 -12.7419 17.1795 17.024 17.6082 27.8945 -10.8063 16.1142 -10.4477 -6.81714 TIMING: 4300000 CPU: 11214.6, 0.00256736/step Wall: 11214.6, 0.00256736/step, 4.06498 hours remaining, 211.816406 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: 4300000 570.8174 1844.9315 1721.7332 115.7448 -212630.2360 18394.5217 0.0000 0.0000 34562.7045 -155419.7828 299.7457 -189982.4873 -155325.5504 299.1239 80.6583 114.5999 561711.0895 2.7891 2.7785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4300000 WRITING COORDINATES TO DCD FILE MD.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 ============== 11218.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11218.8 LDB: =============== DONE WITH MIGRATION ================ 11218.8 LDB: ============= START OF LOAD BALANCING ============== 11219.1 LDB: Largest compute 5841 load 0.025114 is 21.1% of average load 0.119209 LDB: Average compute 0.001334 is 1.1% of average load 0.119209 LDB: TIME 11219.1 LOAD: AVG 0.119209 MAX 0.160669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.332 MB LDB: TIME 11219.1 LOAD: AVG 0.119209 MAX 0.160669 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.332 MB LDB: TIME 11219.1 LOAD: AVG 0.119209 MAX 0.160669 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.332 MB LDB: ============== END OF LOAD BALANCING =============== 11219.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11219.1 PRESSURE: 4301000 -159.961 -17.4272 -33.6154 -17.4259 -166.544 42.9973 -33.6147 42.9973 -374.061 GPRESSURE: 4301000 -188.645 6.5809 -91.9379 -24.3849 -150.134 38.7599 17.5272 39.0963 -269.407 PRESSAVG: 4301000 11.7581 -3.22591 -10.8645 -3.22589 26.4865 -6.13663 -10.8645 -6.13661 -18.9379 GPRESSAVG: 4301000 11.7138 -3.03873 -10.7762 -3.80876 27.0554 -6.01946 -11.1455 -5.94774 -19.1339 TIMING: 4301000 CPU: 11217.3, 0.00276581/step Wall: 11217.3, 0.00276581/step, 4.37843 hours remaining, 210.660156 MB of memory in use. ENERGY: 4301000 585.9256 1759.2340 1744.8776 103.1871 -211979.5637 17870.4656 0.0000 0.0000 34327.8658 -155588.0081 297.7091 -189915.8739 -155492.2480 299.3258 -233.5218 -202.7287 561476.6433 6.4355 6.5451 PRESSURE: 4302000 31.4161 -120.773 23.5274 -120.774 185.465 39.1016 23.5264 39.102 -71.9651 GPRESSURE: 4302000 81.4867 -134.052 -4.25694 -86.341 205.78 -30.1717 24.2373 25.0442 -37.0372 PRESSAVG: 4302000 4.76808 26.7835 -9.52123 26.7835 -6.34488 27.7942 -9.52122 27.7942 7.06036 GPRESSAVG: 4302000 4.98683 26.7098 -9.59706 27.156 -6.27818 27.5609 -9.47245 27.4981 7.01816 TIMING: 4302000 CPU: 11219.9, 0.00256565/step Wall: 11219.9, 0.00256565/step, 4.06085 hours remaining, 210.863281 MB of memory in use. ENERGY: 4302000 565.4447 1780.6796 1740.0895 104.5327 -212515.7988 18197.0865 0.0000 0.0000 34560.4493 -155567.5165 299.7261 -190127.9658 -155470.8336 298.5622 48.3053 83.4099 559795.1169 1.8279 1.9089 PRESSURE: 4303000 1.43345 78.4306 186.783 78.4314 5.30752 170.707 186.783 170.707 24.9314 GPRESSURE: 4303000 55.0497 43.0539 85.3692 121.647 -0.717567 203.19 175.714 105.074 75.9749 PRESSAVG: 4303000 6.30499 15.1817 21.2909 15.1817 1.60586 9.8341 21.2908 9.83413 11.8132 GPRESSAVG: 4303000 6.2161 14.9997 20.7032 14.9388 1.5726 10.1002 21.8219 9.99211 11.9304 TIMING: 4303000 CPU: 11222.5, 0.00256737/step Wall: 11222.5, 0.00256737/step, 4.06286 hours remaining, 210.863281 MB of memory in use. ENERGY: 4303000 576.5887 1791.4082 1740.5631 103.7086 -212880.7830 18540.3453 0.0000 0.0000 34453.2717 -155674.8976 298.7966 -190128.1692 -155586.8040 298.6230 10.5575 43.4357 563496.8144 6.5747 6.5730 PRESSURE: 4304000 135.648 -25.5526 -4.1972 -25.5522 -278.191 145.102 -4.1975 145.103 224.474 GPRESSURE: 4304000 203.838 -6.12513 53.965 13.5732 -268.717 199.5 -65.006 139.85 246.63 PRESSAVG: 4304000 23.7609 18.964 67.3349 18.9641 -20.8571 -4.50527 67.335 -4.50529 12.3081 GPRESSAVG: 4304000 23.6768 19.1246 67.2967 19.0068 -20.9895 -4.62651 66.6687 -4.16442 12.5051 TIMING: 4304000 CPU: 11225, 0.00255905/step Wall: 11225, 0.00255905/step, 4.04898 hours remaining, 210.863281 MB of memory in use. ENERGY: 4304000 612.1723 1770.4745 1760.6471 107.5785 -212925.4455 18577.3073 0.0000 0.0000 34440.6451 -155656.6206 298.6871 -190097.2657 -155563.3332 298.8050 27.3102 60.5840 562041.4859 5.0707 5.0641 LDB: ============= START OF LOAD BALANCING ============== 11229.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11229.1 LDB: =============== DONE WITH MIGRATION ================ 11229.1 LDB: ============= START OF LOAD BALANCING ============== 11229.3 LDB: Largest compute 5841 load 0.024501 is 20.6% of average load 0.119210 LDB: Average compute 0.001335 is 1.1% of average load 0.119210 LDB: TIME 11229.3 LOAD: AVG 0.11921 MAX 0.161109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.535 MB LDB: TIME 11229.3 LOAD: AVG 0.11921 MAX 0.161109 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.738 MB LDB: TIME 11229.3 LOAD: AVG 0.11921 MAX 0.161109 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11229.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11229.3 PRESSURE: 4305000 -93.8282 78.1399 1.28055 78.1394 -335.639 109.572 1.28028 109.573 40.2435 GPRESSURE: 4305000 -52.5727 137.926 -19.3279 -53.0825 -343.904 73.956 -1.34802 104.937 100.964 PRESSAVG: 4305000 42.3629 -15.0882 9.68451 -15.0882 -7.69572 -27.5841 9.68449 -27.5841 -31.9854 GPRESSAVG: 4305000 42.3459 -15.3281 9.86684 -14.7327 -7.6789 -27.706 9.89949 -27.5727 -32.1835 TIMING: 4305000 CPU: 11227.6, 0.00257213/step Wall: 11227.6, 0.00257213/step, 4.06897 hours remaining, 210.542969 MB of memory in use. ENERGY: 4305000 613.5279 1740.1640 1730.5631 112.2065 -211987.4205 18142.7459 0.0000 0.0000 34290.5798 -155357.6333 297.3857 -189648.2130 -155269.1537 298.6023 -129.7411 -98.5042 562127.6451 0.8939 0.8278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4305000 WRITING COORDINATES TO DCD FILE MD.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 -213.363 109.404 104.123 109.403 46.3611 -45.2606 104.124 -45.2593 -232.392 GPRESSURE: 4306000 -149.259 29.9157 46.4919 93.5858 93.0064 -72.9982 150.528 -52.6704 -226.451 PRESSAVG: 4306000 14.5649 -7.60622 12.8122 -7.60621 14.6094 3.76089 12.8122 3.76087 -43.3414 GPRESSAVG: 4306000 14.7829 -7.74698 12.3965 -7.91977 14.671 3.80208 12.8411 3.48629 -43.6614 TIMING: 4306000 CPU: 11230.2, 0.00259741/step Wall: 11230.2, 0.00259741/step, 4.10823 hours remaining, 210.542969 MB of memory in use. ENERGY: 4306000 626.8904 1772.5088 1732.3237 90.9256 -212626.1282 18281.2776 0.0000 0.0000 34596.4671 -155525.7350 300.0385 -190122.2021 -155435.0378 298.7136 -133.1313 -94.2346 562049.9606 -4.7223 -4.7359 PRESSURE: 4307000 -37.3618 52.4913 94.3941 52.4919 70.0335 -77.958 94.3944 -77.9586 -94.338 GPRESSURE: 4307000 49.922 24.6358 36.6502 32.5031 122.327 -36.2239 99.3915 -74.5178 -129.452 PRESSAVG: 4307000 3.57966 -8.20401 42.2814 -8.20403 8.4093 -6.83958 42.2815 -6.83961 -42.5713 GPRESSAVG: 4307000 3.5304 -8.01458 42.7341 -8.07308 8.11318 -7.06761 41.8736 -6.364 -42.3315 TIMING: 4307000 CPU: 11232.8, 0.00256213/step Wall: 11232.8, 0.00256213/step, 4.05173 hours remaining, 210.542969 MB of memory in use. ENERGY: 4307000 619.1256 1785.4696 1732.4610 87.4524 -212406.3425 18435.5765 0.0000 0.0000 34473.8265 -155272.4308 298.9749 -189746.2574 -155180.1803 299.2652 -20.5554 14.2655 564022.2436 -10.1941 -10.2293 PRESSURE: 4308000 -17.73 21.1985 70.1316 21.1977 -392.281 -117.044 70.1325 -117.043 -157.652 GPRESSURE: 4308000 -52.1483 30.8868 69.8318 130.034 -291.639 -197.078 -23.5501 -59.3414 -119.329 PRESSAVG: 4308000 -7.36824 -12.0497 8.07922 -12.0498 29.1212 -32.2683 8.0792 -32.2683 -11.3202 GPRESSAVG: 4308000 -7.22201 -12.2278 7.75814 -11.9674 29.0627 -32.3145 8.43894 -32.5019 -11.5593 TIMING: 4308000 CPU: 11235.3, 0.00256936/step Wall: 11235.3, 0.00256936/step, 4.06245 hours remaining, 210.542969 MB of memory in use. ENERGY: 4308000 610.6864 1731.0421 1768.2211 114.4664 -212095.0545 17980.6714 0.0000 0.0000 34719.9225 -155170.0447 301.1092 -189889.9671 -155074.9642 299.1077 -189.2208 -154.3723 562256.1095 3.4776 3.4271 LDB: ============= START OF LOAD BALANCING ============== 11239.4 LDB: ============== END OF LOAD BALANCING =============== 11239.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11239.4 LDB: ============= START OF LOAD BALANCING ============== 11239.6 LDB: Largest compute 5841 load 0.023772 is 19.9% of average load 0.119225 LDB: Average compute 0.001333 is 1.1% of average load 0.119225 LDB: TIME 11239.6 LOAD: AVG 0.119225 MAX 0.162449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 11239.6 LOAD: AVG 0.119225 MAX 0.162449 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: TIME 11239.6 LOAD: AVG 0.119225 MAX 0.162449 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11239.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11239.6 PRESSURE: 4309000 -389.863 -60.403 39.8922 -60.4028 -265.264 -42.4988 39.8929 -42.4993 -277.985 GPRESSURE: 4309000 -354.402 -81.0446 72.2477 -10.2123 -271.075 -8.70226 1.49515 49.3714 -206.838 PRESSAVG: 4309000 -23.7872 -17.4829 -2.93388 -17.4828 14.6704 1.94328 -2.93388 1.94324 28.99 GPRESSAVG: 4309000 -23.8033 -17.4273 -2.91792 -17.6354 14.832 2.57057 -2.84605 1.78999 28.9404 TIMING: 4309000 CPU: 11237.9, 0.00257706/step Wall: 11237.9, 0.00257706/step, 4.0739 hours remaining, 211.312500 MB of memory in use. ENERGY: 4309000 611.2276 1761.0795 1739.7285 99.7883 -211640.1891 17738.0362 0.0000 0.0000 34624.5239 -155065.8051 300.2818 -189690.3290 -154972.8536 299.9310 -311.0375 -277.4381 562377.7273 6.6244 6.6564 PRESSURE: 4310000 22.0025 67.0677 -92.9943 67.0675 -43.2245 46.0352 -92.9937 46.0368 41.0993 GPRESSURE: 4310000 65.8067 74.6736 -58.3077 43.2395 -8.14256 177.065 -125.787 -157.274 62.504 PRESSAVG: 4310000 6.68887 39.009 -7.06513 39.0091 -1.6339 18.8238 -7.06515 18.8239 1.10645 GPRESSAVG: 4310000 6.84306 38.6379 -6.50838 39.3706 -1.66614 18.5839 -7.33268 18.9345 1.00982 TIMING: 4310000 CPU: 11240.5, 0.00257343/step Wall: 11240.5, 0.00257343/step, 4.06745 hours remaining, 211.312500 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: 4310000 644.9894 1738.4648 1754.2323 97.8757 -212179.4303 18172.5623 0.0000 0.0000 34468.1816 -155303.1242 298.9259 -189771.3058 -155206.6732 299.4346 6.6257 40.0560 560733.3987 2.0538 2.0622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4310000 WRITING COORDINATES TO DCD FILE MD.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 35.9511 33.8827 27.8586 33.884 -12.3265 60.5043 27.8589 60.5044 -45.8635 GPRESSURE: 4311000 65.3911 -9.07155 -20.45 49.3822 41.1973 126.209 78.7759 -30.442 -34.1062 PRESSAVG: 4311000 33.4042 -1.27477 -11.3705 -1.27482 3.0914 3.97102 -11.3705 3.97101 -9.28039 GPRESSAVG: 4311000 33.1663 -0.675075 -11.3327 -1.75277 3.37472 3.76857 -11.2206 3.61663 -9.31772 TIMING: 4311000 CPU: 11243.1, 0.0025871/step Wall: 11243.1, 0.0025871/step, 4.08833 hours remaining, 211.312500 MB of memory in use. ENERGY: 4311000 586.6441 1828.3333 1729.5758 93.9061 -212261.1753 18193.8357 0.0000 0.0000 34815.1788 -155013.7016 301.9353 -189828.8804 -154922.6878 299.4608 -7.4130 24.1607 561910.2630 9.0717 9.0744 PRESSURE: 4312000 155.666 12.981 -175.448 12.9813 -161.695 43.5937 -175.447 43.5921 -144.398 GPRESSURE: 4312000 221.976 48.353 -98.9609 -3.22491 -136.479 -52.8786 -188.334 103.727 -134.088 PRESSAVG: 4312000 4.30525 -6.04482 1.93646 -6.04486 -14.4655 15.2448 1.93649 15.2448 -11.5903 GPRESSAVG: 4312000 4.44129 -5.84479 1.65835 -6.27584 -14.7577 15.1991 1.86235 15.6323 -11.5504 TIMING: 4312000 CPU: 11245.7, 0.00257196/step Wall: 11245.7, 0.00257196/step, 4.0637 hours remaining, 211.312500 MB of memory in use. ENERGY: 4312000 606.6412 1726.7242 1740.6333 92.0781 -212064.1048 18234.3025 0.0000 0.0000 34722.9431 -154940.7825 301.1354 -189663.7256 -154849.4471 300.6527 -50.1424 -16.1968 563377.8402 -7.2502 -7.2889 LDB: ============= START OF LOAD BALANCING ============== 11249.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11249.7 LDB: =============== DONE WITH MIGRATION ================ 11249.7 LDB: ============= START OF LOAD BALANCING ============== 11249.9 LDB: Largest compute 5841 load 0.023654 is 19.8% of average load 0.119198 LDB: Average compute 0.001330 is 1.1% of average load 0.119198 LDB: TIME 11249.9 LOAD: AVG 0.119198 MAX 0.161419 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.625 MB LDB: TIME 11249.9 LOAD: AVG 0.119198 MAX 0.161419 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.832 MB LDB: TIME 11249.9 LOAD: AVG 0.119198 MAX 0.161419 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.832 MB LDB: ============== END OF LOAD BALANCING =============== 11250 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11250 PRESSURE: 4313000 -95.6915 -79.8415 -73.3531 -79.8413 -8.97706 17.2822 -73.351 17.282 165.405 GPRESSURE: 4313000 -88.8875 -72.0508 -35.4457 -112.659 71.5923 -27.5078 -9.99881 110.11 179.278 PRESSAVG: 4313000 -14.026 -18.862 12.8043 -18.862 11.2958 16.4522 12.8043 16.4523 11.7938 GPRESSAVG: 4313000 -14.2454 -18.9877 12.2363 -18.4798 11.3332 16.426 13.1886 16.5849 11.8313 TIMING: 4313000 CPU: 11248.2, 0.00257618/step Wall: 11248.2, 0.00257618/step, 4.06964 hours remaining, 211.824219 MB of memory in use. ENERGY: 4313000 608.0514 1814.1117 1736.9410 100.3937 -212143.7481 18377.6110 0.0000 0.0000 34553.7844 -154952.8549 299.6683 -189506.6393 -154856.3060 300.9036 20.2455 53.9942 561852.8335 3.0212 2.9730 PRESSURE: 4314000 -242.355 84.4187 -114.73 84.4195 -149.632 -54.1083 -114.729 -54.1063 -33.6597 GPRESSURE: 4314000 -207.297 17.7177 -141.162 18.2938 -107.419 -65.7376 -121.369 -27.0087 -4.75657 PRESSAVG: 4314000 -24.6964 -6.16316 8.96701 -6.16314 48.7485 -14.4217 8.96701 -14.4217 -6.51661 GPRESSAVG: 4314000 -24.7477 -6.00953 8.86979 -6.39916 48.7698 -14.5798 8.86499 -14.4543 -6.3792 TIMING: 4314000 CPU: 11250.8, 0.00256601/step Wall: 11250.8, 0.00256601/step, 4.05287 hours remaining, 212.027344 MB of memory in use. ENERGY: 4314000 611.4218 1788.8131 1727.9270 100.1533 -211889.2593 18061.3242 0.0000 0.0000 34588.3196 -155011.3004 299.9678 -189599.6199 -154918.8764 299.9091 -141.8823 -106.4910 564285.2271 5.8452 5.8810 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4315000 WRITING COORDINATES TO RESTART FILE AT STEP 4315000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4315000 289.105 32.358 184.104 32.3591 -28.9445 -39.2454 184.104 -39.2444 -27.9946 GPRESSURE: 4315000 331.252 15.4465 250.368 90.7525 29.1198 -9.78115 144.984 -9.17131 -31.7594 PRESSAVG: 4315000 4.15525 -2.75813 -12.7742 -2.75811 -32.5163 -3.67708 -12.7742 -3.67711 5.84545 GPRESSAVG: 4315000 4.4538 -3.10906 -12.0554 -2.44451 -32.9911 -3.92259 -13.6731 -3.6836 5.84591 TIMING: 4315000 CPU: 11253.6, 0.00277086/step Wall: 11253.6, 0.00277086/step, 4.37565 hours remaining, 212.152344 MB of memory in use. ENERGY: 4315000 590.9221 1796.8060 1742.6457 113.0108 -212195.7783 18250.2924 0.0000 0.0000 34591.5936 -155110.5078 299.9962 -189702.1014 -155023.7358 299.3109 77.3887 109.5375 561731.8260 -7.5052 -7.5638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4315000 WRITING VELOCITIES TO RESTART FILE AT STEP 4315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4316000 -41.616 22.2709 42.1761 22.2707 30.3717 5.21806 42.1761 5.21706 217.339 GPRESSURE: 4316000 31.8877 0.465567 61.3953 58.7454 50.8742 12.2681 45.4118 -71.3289 224.283 PRESSAVG: 4316000 4.56676 -13.7108 26.6486 -13.7109 -8.32972 0.521423 26.6486 0.521402 -0.830296 GPRESSAVG: 4316000 4.53044 -13.3717 26.2726 -14.1201 -8.21214 0.815311 27.0152 0.248787 -0.87455 TIMING: 4316000 CPU: 11256.2, 0.00258611/step Wall: 11256.2, 0.00258611/step, 4.08318 hours remaining, 212.152344 MB of memory in use. ENERGY: 4316000 591.4498 1779.1720 1718.2221 96.2801 -212669.7448 18434.9697 0.0000 0.0000 34460.0883 -155589.5628 298.8558 -190049.6511 -155504.4106 299.2315 68.6983 102.3483 560894.8104 -1.5311 -1.5187 LDB: ============= START OF LOAD BALANCING ============== 11260.2 LDB: ============== END OF LOAD BALANCING =============== 11260.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11260.2 LDB: ============= START OF LOAD BALANCING ============== 11260.4 LDB: Largest compute 5841 load 0.024893 is 20.9% of average load 0.119141 LDB: Average compute 0.001333 is 1.1% of average load 0.119141 LDB: TIME 11260.4 LOAD: AVG 0.119141 MAX 0.15982 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.184 MB LDB: TIME 11260.4 LOAD: AVG 0.119141 MAX 0.15982 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 11260.5 LOAD: AVG 0.119141 MAX 0.15982 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11260.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11260.5 PRESSURE: 4317000 56.9123 -106.133 29.8824 -106.132 26.8266 26.0721 29.8813 26.0699 74.9018 GPRESSURE: 4317000 18.5843 -102.664 -11.65 -60.8563 88.1736 -42.6461 92.3888 75.6756 156.213 PRESSAVG: 4317000 -1.39249 1.4369 -4.37088 1.43688 16.1758 -43.898 -4.37088 -43.8981 -7.334 GPRESSAVG: 4317000 -1.61773 1.18852 -4.79389 1.71689 16.4381 -43.8126 -4.02042 -44.3646 -7.31943 TIMING: 4317000 CPU: 11258.7, 0.00257821/step Wall: 11258.7, 0.00257821/step, 4.07 hours remaining, 210.800781 MB of memory in use. ENERGY: 4317000 617.6627 1785.9981 1734.5266 104.1347 -212535.3410 18297.5584 0.0000 0.0000 34432.0837 -155563.3767 298.6129 -189995.4604 -155466.1665 298.6289 52.8803 87.6570 560754.1222 2.4831 2.5003 PRESSURE: 4318000 -139.194 188.833 62.854 188.833 -19.3983 64.69 62.8544 64.6897 -97.7567 GPRESSURE: 4318000 -148.982 211.289 78.6166 173.901 63.4305 35.294 54.2035 48.7858 -79.9991 PRESSAVG: 4318000 -39.269 -8.9769 4.71229 -8.97691 29.7041 -5.68401 4.7123 -5.68399 34.1814 GPRESSAVG: 4318000 -39.2531 -9.07807 5.46914 -8.44239 29.5566 -6.01365 4.37033 -5.29434 34.11 TIMING: 4318000 CPU: 11261.3, 0.00255938/step Wall: 11261.3, 0.00255938/step, 4.03956 hours remaining, 210.800781 MB of memory in use. ENERGY: 4318000 638.9672 1752.2589 1743.4653 105.6079 -212348.1336 18025.4615 0.0000 0.0000 34798.4591 -155283.9136 301.7903 -190082.3727 -155191.5020 298.8936 -85.4497 -55.1836 559986.7601 8.2055 8.1379 PRESSURE: 4319000 -194.938 22.7428 -47.715 22.7432 -116.853 155.921 -47.7149 155.922 -130.073 GPRESSURE: 4319000 -211.736 -78.4703 -22.2676 -4.19368 -45.4818 87.2899 -33.3722 117.023 -80.571 PRESSAVG: 4319000 -38.7689 -19.2097 3.12734 -19.2097 20.0866 -0.130255 3.12737 -0.130313 34.1179 GPRESSAVG: 4319000 -38.7397 -19.18 2.70784 -19.8756 19.8624 0.259376 2.98651 -0.141121 34.3384 TIMING: 4319000 CPU: 11263.8, 0.0025567/step Wall: 11263.8, 0.0025567/step, 4.03461 hours remaining, 210.800781 MB of memory in use. ENERGY: 4319000 620.4415 1812.2223 1728.9902 88.6067 -212053.3147 18084.3060 0.0000 0.0000 34466.4362 -155252.3118 298.9108 -189718.7480 -155161.6802 299.5474 -147.2879 -112.5963 562781.0174 5.1452 5.1537 PRESSURE: 4320000 1.15265 56.4172 -22.3241 56.4178 227.836 -14.6743 -22.3232 -14.6748 -75.2378 GPRESSURE: 4320000 26.9298 82.873 43.5646 -12.2432 227.794 -41.711 -55.5694 -49.1794 11.8163 PRESSAVG: 4320000 -51.2582 -12.8942 -6.80492 -12.8942 15.6852 3.3456 -6.80491 3.34557 17.9256 GPRESSAVG: 4320000 -51.4334 -12.782 -6.99425 -12.9431 15.8365 3.36973 -6.30784 3.60306 17.943 TIMING: 4320000 CPU: 11266.4, 0.00255963/step Wall: 11266.4, 0.00255963/step, 4.03853 hours remaining, 210.800781 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: 4320000 586.7873 1827.1196 1733.8335 97.0521 -212409.7778 18176.3094 0.0000 0.0000 34404.6090 -155584.0670 298.3746 -189988.6760 -155494.5239 299.5161 51.2503 88.8466 558702.0675 -5.8825 -5.8846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4320000 WRITING COORDINATES TO DCD FILE MD.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 ============== 11270.5 LDB: ============== END OF LOAD BALANCING =============== 11270.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11270.5 LDB: ============= START OF LOAD BALANCING ============== 11270.7 LDB: Largest compute 5841 load 0.022882 is 19.2% of average load 0.119193 LDB: Average compute 0.001332 is 1.1% of average load 0.119193 LDB: TIME 11270.7 LOAD: AVG 0.119193 MAX 0.163865 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 11270.7 LOAD: AVG 0.119193 MAX 0.163865 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: TIME 11270.7 LOAD: AVG 0.119193 MAX 0.163865 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11270.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11270.7 PRESSURE: 4321000 -127.589 49.8422 -28.2079 49.8413 -304.003 81.8606 -28.2078 81.8612 161.822 GPRESSURE: 4321000 -76.8442 77.9781 -12.9176 17.8841 -253.788 52.345 39.3783 56.4215 150.952 PRESSAVG: 4321000 38.6981 19.4411 35.5755 19.4411 -22.5303 14.225 35.5755 14.225 -4.47426 GPRESSAVG: 4321000 38.8657 19.3903 36.3539 19.9173 -22.8751 14.0392 34.9599 13.9681 -4.55127 TIMING: 4321000 CPU: 11269, 0.00259462/step Wall: 11269, 0.00259462/step, 4.09301 hours remaining, 211.515625 MB of memory in use. ENERGY: 4321000 613.5687 1787.1851 1736.4486 100.3884 -212513.9016 18150.4611 0.0000 0.0000 34494.5327 -155631.3170 299.1545 -190125.8497 -155540.4059 298.7904 -89.9235 -59.8937 561573.8455 3.8979 3.8131 PRESSURE: 4322000 98.4303 -0.614885 32.3159 -0.614508 361.443 90.9885 32.3149 90.9884 -14.8254 GPRESSURE: 4322000 121.518 -38.6377 24.9231 -14.9693 406.029 56.723 39.1982 97.655 32.1219 PRESSAVG: 4322000 26.0408 -0.723273 -20.3269 -0.723254 9.92867 -6.8568 -20.3269 -6.85675 -27.6293 GPRESSAVG: 4322000 25.8567 -0.671738 -20.4104 -1.282 10.0996 -6.36019 -20.4353 -6.98006 -27.6133 TIMING: 4322000 CPU: 11271.6, 0.00256565/step Wall: 11271.6, 0.00256565/step, 4.04661 hours remaining, 211.585938 MB of memory in use. ENERGY: 4322000 588.3771 1768.0664 1726.4793 109.7195 -212683.0707 18521.2001 0.0000 0.0000 34672.0928 -155297.1354 300.6944 -189969.2282 -155203.5710 298.8477 148.3492 186.5564 561125.3051 2.7800 2.7810 PRESSURE: 4323000 -140.982 103.264 -107.998 103.265 117.657 -80.0519 -107.999 -80.0523 -59.3632 GPRESSURE: 4323000 -88.1772 167.514 -171.917 110.273 134.942 -82.3158 -121.328 -57.9786 -23.4622 PRESSAVG: 4323000 -4.47131 2.88196 -15.9533 2.88198 43.5999 11.1732 -15.9533 11.1731 -29.0852 GPRESSAVG: 4323000 -4.40963 3.0108 -16.226 2.73325 43.5723 11.2671 -15.5876 10.9531 -29.279 TIMING: 4323000 CPU: 11274.1, 0.00255765/step Wall: 11274.1, 0.00255765/step, 4.03327 hours remaining, 211.585938 MB of memory in use. ENERGY: 4323000 602.9494 1831.0979 1722.7530 104.9746 -212267.8268 18113.2749 0.0000 0.0000 34622.5869 -155270.1901 300.2650 -189892.7770 -155175.8993 299.3606 -27.5630 7.7677 562202.9124 3.3478 3.2946 PRESSURE: 4324000 -118.374 11.364 -55.3643 11.3642 -197.771 -97.2838 -55.3646 -97.2822 -35.1544 GPRESSURE: 4324000 -96.6851 80.6854 -31.3517 -8.60871 -184.066 -90.2285 -46.3597 -70.5668 18.1384 PRESSAVG: 4324000 -11.4576 -4.04935 -16.2053 -4.04936 31.4453 -18.1219 -16.2053 -18.1219 -2.34111 GPRESSAVG: 4324000 -11.6423 -3.8139 -16.267 -3.71243 31.5802 -18.4388 -16.0126 -17.5774 -2.55691 TIMING: 4324000 CPU: 11276.7, 0.00256295/step Wall: 11276.7, 0.00256295/step, 4.04092 hours remaining, 211.585938 MB of memory in use. ENERGY: 4324000 596.0637 1819.8785 1741.3707 88.8726 -211943.6714 17944.5750 0.0000 0.0000 34474.7248 -155278.1861 298.9827 -189752.9109 -155184.7751 299.2103 -117.0999 -87.5374 561932.3247 5.8822 5.7937 LDB: ============= START OF LOAD BALANCING ============== 11280.7 LDB: ============== END OF LOAD BALANCING =============== 11280.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11280.7 LDB: ============= START OF LOAD BALANCING ============== 11281 LDB: Largest compute 5841 load 0.024271 is 20.4% of average load 0.119154 LDB: Average compute 0.001332 is 1.1% of average load 0.119154 LDB: TIME 11281 LOAD: AVG 0.119154 MAX 0.159663 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.617 MB LDB: TIME 11281 LOAD: AVG 0.119154 MAX 0.159663 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.617 MB LDB: TIME 11281 LOAD: AVG 0.119154 MAX 0.159663 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.617 MB LDB: ============== END OF LOAD BALANCING =============== 11281 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11281 PRESSURE: 4325000 110.864 -49.9452 4.58337 -49.9448 69.1122 74.6938 4.58226 74.6937 -12.4024 GPRESSURE: 4325000 170.531 -92.3465 -87.6823 -94.9838 71.1301 100.161 -3.22553 49.4188 19.6176 PRESSAVG: 4325000 46.777 -36.431 -13.7127 -36.431 -43.6019 -22.6068 -13.7127 -22.6068 15.0875 GPRESSAVG: 4325000 46.9288 -36.5754 -13.5241 -36.7928 -43.5706 -22.6303 -14.2533 -22.5151 14.9651 TIMING: 4325000 CPU: 11279.3, 0.00256792/step Wall: 11279.3, 0.00256792/step, 4.04804 hours remaining, 212.285156 MB of memory in use. ENERGY: 4325000 596.9919 1763.6558 1688.1625 105.5382 -212590.3134 18414.5287 0.0000 0.0000 34657.6433 -155363.7932 300.5691 -190021.4365 -155273.8687 299.4478 55.8578 87.0930 560865.6018 6.0875 6.1078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4325000 WRITING VELOCITIES TO RESTART FILE AT STEP 4325000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4325000 WRITING COORDINATES TO RESTART FILE AT STEP 4325000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4326000 -115.781 -62.446 59.8965 -62.4464 -204.451 27.2902 59.8939 27.2914 -576.634 GPRESSURE: 4326000 -116.953 -109.116 35.4878 -59.9931 -148.441 -2.98794 32.302 102.269 -532.145 PRESSAVG: 4326000 41.9091 -23.2154 10.4843 -23.2154 -16.4669 -24.6545 10.4843 -24.6545 -18.5447 GPRESSAVG: 4326000 41.7306 -23.6012 10.6061 -22.9368 -16.4949 -24.6557 10.7267 -24.2218 -18.3231 TIMING: 4326000 CPU: 11281.8, 0.00257809/step Wall: 11281.8, 0.00257809/step, 4.06335 hours remaining, 212.355469 MB of memory in use. ENERGY: 4326000 658.0868 1790.1587 1704.1258 98.3620 -211588.4424 17637.0088 0.0000 0.0000 34550.0552 -155150.6451 299.6360 -189700.7004 -155054.7506 299.6877 -298.9552 -265.8463 562187.9635 2.2992 2.3042 PRESSURE: 4327000 -38.3983 20.2333 -53.7512 20.2338 11.8272 -72.3722 -53.7514 -72.3718 -20.133 GPRESSURE: 4327000 24.07 93.2878 -67.9037 105.527 -33.9205 2.74054 -50.0678 -31.5918 56.4868 PRESSAVG: 4327000 -22.5338 -1.6778 9.23512 -1.67781 31.6377 29.0704 9.23511 29.0704 -12.087 GPRESSAVG: 4327000 -22.4039 -1.50955 9.22395 -1.66362 31.5997 29.2423 9.08578 28.9322 -12.0554 TIMING: 4327000 CPU: 11284.4, 0.00255251/step Wall: 11284.4, 0.00255251/step, 4.02233 hours remaining, 212.355469 MB of memory in use. ENERGY: 4327000 578.1611 1786.0378 1739.3101 97.8376 -212376.7608 18307.9368 0.0000 0.0000 34765.5190 -155101.9585 301.5046 -189867.4775 -155006.0362 300.0254 -15.5680 15.5454 561880.3004 -0.9944 -0.9532 PRESSURE: 4328000 -54.656 26.1705 -6.38554 26.1709 -259.641 70.3088 -6.38526 70.3082 -60.8494 GPRESSURE: 4328000 -41.2792 -36.3807 -25.0199 -14.22 -234.852 74.2701 55.9712 98.781 9.68572 PRESSAVG: 4328000 -2.95171 7.31502 32.1107 7.31503 25.139 18.0227 32.1107 18.0227 -26.3367 GPRESSAVG: 4328000 -3.36659 7.1322 31.7303 7.24117 25.4264 17.9031 32.113 18.014 -26.2256 TIMING: 4328000 CPU: 11286.9, 0.00255996/step Wall: 11286.9, 0.00255996/step, 4.03335 hours remaining, 212.355469 MB of memory in use. ENERGY: 4328000 638.2769 1779.8571 1723.9367 99.3232 -211875.9356 18064.2429 0.0000 0.0000 34531.0908 -155039.2081 299.4715 -189570.2989 -154945.6812 299.8642 -125.0488 -88.8151 561213.0792 -1.3832 -1.3886 LDB: ============= START OF LOAD BALANCING ============== 11291 LDB: ============== END OF LOAD BALANCING =============== 11291 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11291 LDB: ============= START OF LOAD BALANCING ============== 11291.2 LDB: Largest compute 5841 load 0.023412 is 19.6% of average load 0.119182 LDB: Average compute 0.001338 is 1.1% of average load 0.119182 LDB: TIME 11291.2 LOAD: AVG 0.119182 MAX 0.161532 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.805 MB LDB: TIME 11291.2 LOAD: AVG 0.119182 MAX 0.161532 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: TIME 11291.2 LOAD: AVG 0.119182 MAX 0.161532 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: ============== END OF LOAD BALANCING =============== 11291.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11291.2 PRESSURE: 4329000 -151.896 65.8431 63.6587 65.8428 -337.601 1.9081 63.6584 1.90806 -120.396 GPRESSURE: 4329000 -122.858 94.0142 48.5592 94.2897 -303.628 -61.1413 56.7726 30.3836 -86.0478 PRESSAVG: 4329000 -2.09523 -0.52307 -7.36998 -0.52305 38.4192 -12.1872 -7.37 -12.1872 -20.5188 GPRESSAVG: 4329000 -1.78782 -0.17341 -7.42364 -0.412938 38.0439 -12.149 -7.67196 -12.6742 -20.5022 TIMING: 4329000 CPU: 11289.5, 0.00257458/step Wall: 11289.5, 0.00257458/step, 4.05568 hours remaining, 211.515625 MB of memory in use. ENERGY: 4329000 614.3618 1746.9518 1732.3626 97.8947 -211524.6831 17852.8040 0.0000 0.0000 34496.0158 -154984.2924 299.1673 -189480.3082 -154884.0838 300.3730 -203.2977 -170.8447 562779.5177 5.2684 5.2513 PRESSURE: 4330000 -302.919 40.2647 -39.8299 40.2646 61.3766 -155.805 -39.8307 -155.804 -379.118 GPRESSURE: 4330000 -283.276 -8.71948 -3.19105 59.8838 92.5324 -195.07 -84.5615 -118.858 -335.91 PRESSAVG: 4330000 -2.95271 3.66945 -23.6594 3.66944 24.2917 -17.9364 -23.6594 -17.9363 -6.9466 GPRESSAVG: 4330000 -3.1821 3.87536 -23.0131 3.43194 24.4656 -17.8786 -23.6133 -17.9983 -6.95709 TIMING: 4330000 CPU: 11292.1, 0.00256246/step Wall: 11292.1, 0.00256246/step, 4.03588 hours remaining, 211.515625 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: 4330000 586.5476 1773.4649 1727.1938 105.2906 -211648.5435 17770.3558 0.0000 0.0000 34693.1521 -154992.5387 300.8770 -189685.6908 -154891.3540 300.3945 -206.8868 -175.5512 562124.6947 4.7975 4.7755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4330000 WRITING COORDINATES TO DCD FILE MD.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 276.857 11.8582 -64.1026 11.8574 48.6668 -61.9056 -64.1025 -61.9061 -66.228 GPRESSURE: 4331000 324.77 -31.1805 -28.4031 -20.0489 69.5205 -20.0425 -113.658 -49.518 -22.0622 PRESSAVG: 4331000 10.9352 -1.74968 -10.0834 -1.74969 -13.5487 -3.06407 -10.0834 -3.06408 17.3923 GPRESSAVG: 4331000 10.7919 -1.91358 -10.0732 -1.85398 -13.6629 -3.15284 -10.0427 -2.83861 17.4027 TIMING: 4331000 CPU: 11294.7, 0.00266785/step Wall: 11294.7, 0.00266785/step, 4.20112 hours remaining, 211.515625 MB of memory in use. ENERGY: 4331000 588.4518 1726.4191 1693.3289 96.9719 -211916.8391 18312.9630 0.0000 0.0000 34631.2095 -154867.4950 300.3398 -189498.7045 -154780.0956 300.4453 86.4320 124.0762 562095.0413 4.9263 4.8439 PRESSURE: 4332000 53.3091 -142.014 -71.763 -142.013 -27.1755 -68.7774 -71.7631 -68.7782 -75.7538 GPRESSURE: 4332000 127.894 -186.593 -110.518 -160.593 -17.7122 -80.174 -12.4871 -127.752 -61.742 PRESSAVG: 4332000 21.7947 -7.24306 -18.262 -7.24301 15.2911 1.95975 -18.2621 1.95974 -30.3527 GPRESSAVG: 4332000 21.8733 -7.80303 -18.7487 -6.82019 15.1121 1.77043 -17.898 1.8406 -30.2719 TIMING: 4332000 CPU: 11297.3, 0.00255582/step Wall: 11297.3, 0.00255582/step, 4.02399 hours remaining, 211.515625 MB of memory in use. ENERGY: 4332000 601.9382 1711.4010 1738.5908 97.2671 -211984.7274 18081.7780 0.0000 0.0000 34596.3058 -155157.4464 300.0371 -189753.7522 -155053.7801 300.1644 -16.5401 16.1467 560786.5253 2.2444 2.2378 LDB: ============= START OF LOAD BALANCING ============== 11301.3 LDB: ============== END OF LOAD BALANCING =============== 11301.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11301.3 LDB: ============= START OF LOAD BALANCING ============== 11301.6 LDB: Largest compute 5839 load 0.023316 is 19.6% of average load 0.119227 LDB: Average compute 0.001334 is 1.1% of average load 0.119227 LDB: TIME 11301.6 LOAD: AVG 0.119227 MAX 0.162249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.895 MB LDB: TIME 11301.6 LOAD: AVG 0.119227 MAX 0.162249 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.895 MB LDB: TIME 11301.6 LOAD: AVG 0.119227 MAX 0.162249 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11301.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11301.6 PRESSURE: 4333000 151.033 -32.803 -5.80966 -32.8033 -145.263 -135.674 -5.81018 -135.674 -426.939 GPRESSURE: 4333000 207.935 -67.1849 4.4533 -31.0554 -129.313 -118.152 -101.705 -91.7038 -385.617 PRESSAVG: 4333000 1.60577 11.5158 2.72507 11.5159 11.0112 -22.0726 2.72506 -22.0726 -35.5025 GPRESSAVG: 4333000 1.9825 11.9992 2.97591 11.4238 11.0977 -21.6756 2.66323 -21.9051 -35.7852 TIMING: 4333000 CPU: 11299.9, 0.00257256/step Wall: 11299.9, 0.00257256/step, 4.04963 hours remaining, 210.546875 MB of memory in use. ENERGY: 4333000 650.9295 1778.1846 1721.0640 99.2358 -211742.9753 18135.4042 0.0000 0.0000 34423.8821 -154934.2750 298.5418 -189358.1571 -154840.9675 300.0128 -140.3900 -102.3317 563049.6206 -7.6285 -7.5683 PRESSURE: 4334000 199.846 20.346 -19.836 20.3454 30.6824 -135.062 -19.8363 -135.062 343.096 GPRESSURE: 4334000 236.187 39.7652 -31.4096 14.4715 28.4564 -97.2175 -18.5248 -176.114 394.364 PRESSAVG: 4334000 -11.5631 0.368784 -4.29254 0.368797 24.3021 -30.5524 -4.29255 -30.5524 -12.1539 GPRESSAVG: 4334000 -11.8695 0.513398 -4.43413 0.490295 24.3591 -31.0038 -4.43474 -30.6188 -11.9352 TIMING: 4334000 CPU: 11302.4, 0.00255818/step Wall: 11302.4, 0.00255818/step, 4.0263 hours remaining, 210.746094 MB of memory in use. ENERGY: 4334000 624.4934 1775.6111 1732.3121 98.4049 -212738.0512 18577.4816 0.0000 0.0000 34558.7207 -155371.0276 299.7111 -189929.7483 -155281.8768 299.7283 191.2080 219.6691 561358.2270 0.1950 0.1848 PRESSURE: 4335000 2.82037 -93.4758 -93.4108 -93.4767 -28.3641 40.5511 -93.411 40.5514 -126.699 GPRESSURE: 4335000 59.0067 -75.4415 -117.215 -140.439 -56.8148 36.7862 -73.5482 99.3112 -53.8087 PRESSAVG: 4335000 -10.2878 -31.6848 -1.84272 -31.6848 3.74247 -13.7408 -1.84274 -13.7408 23.6799 GPRESSAVG: 4335000 -10.3374 -31.5599 -2.18609 -32.2188 3.6842 -13.1213 -1.51248 -14.2324 23.8456 TIMING: 4335000 CPU: 11305, 0.00256412/step Wall: 11305, 0.00256412/step, 4.03493 hours remaining, 210.746094 MB of memory in use. ENERGY: 4335000 563.7052 1790.1376 1778.1649 103.7604 -212315.3269 18330.5651 0.0000 0.0000 34483.5780 -155265.4157 299.0595 -189748.9937 -155166.9645 299.3478 -50.7476 -17.2056 564142.7428 5.7115 5.7308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4335000 WRITING COORDINATES TO DCD FILE MD.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 5.37794 -61.1972 -132.415 -61.1978 -386.597 3.46303 -132.415 3.46473 121.25 GPRESSURE: 4336000 -45.6443 -65.5648 -96.5059 -35.0849 -279.472 -78.0211 -127.554 55.8987 173.076 PRESSAVG: 4336000 13.2805 5.04682 21.8893 5.04679 -35.357 -3.31296 21.8893 -3.31299 20.3553 GPRESSAVG: 4336000 13.2672 4.58314 22.2021 5.37767 -35.3504 -3.5852 21.4916 -3.18464 20.2545 TIMING: 4336000 CPU: 11307.8, 0.0028385/step Wall: 11307.8, 0.00283851/step, 4.46591 hours remaining, 210.746094 MB of memory in use. ENERGY: 4336000 578.9300 1778.1875 1731.7310 104.3834 -212022.8574 18040.2315 0.0000 0.0000 34659.3227 -155130.0713 300.5836 -189789.3940 -155034.9667 299.6256 -86.6563 -50.6800 561583.4474 -0.5738 -0.6095 LDB: ============= START OF LOAD BALANCING ============== 11311.9 LDB: ============== END OF LOAD BALANCING =============== 11311.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11311.9 LDB: ============= START OF LOAD BALANCING ============== 11312.1 LDB: Largest compute 5841 load 0.024317 is 20.4% of average load 0.119170 LDB: Average compute 0.001333 is 1.1% of average load 0.119170 LDB: TIME 11312.1 LOAD: AVG 0.11917 MAX 0.162161 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 11312.1 LOAD: AVG 0.11917 MAX 0.162161 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 11312.1 LOAD: AVG 0.11917 MAX 0.162161 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11312.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11312.1 PRESSURE: 4337000 -147.827 -128.671 104.396 -128.671 -243.179 -6.96652 104.395 -6.96668 -263.106 GPRESSURE: 4337000 -109.81 -71.7811 45.5452 -174.242 -225.778 -35.7393 48.1339 20.3753 -216.357 PRESSAVG: 4337000 -15.4676 18.9526 11.0112 18.9526 -16.6024 4.68409 11.0112 4.68406 30.5874 GPRESSAVG: 4337000 -15.5436 19.2389 11.1505 19.132 -16.7804 4.56575 11.2185 4.60739 30.7735 TIMING: 4337000 CPU: 11310.4, 0.00257221/step Wall: 11310.4, 0.00257221/step, 4.04623 hours remaining, 212.027344 MB of memory in use. ENERGY: 4337000 609.6426 1798.8744 1714.3709 101.6392 -212134.4624 17946.5533 0.0000 0.0000 34686.4537 -155276.9282 300.8189 -189963.3819 -155183.9089 299.8609 -218.0373 -183.9817 561385.7635 -0.4942 -0.5169 PRESSURE: 4338000 28.1439 -63.6542 -65.5763 -63.654 -7.40908 -43.5245 -65.5754 -43.524 119.464 GPRESSURE: 4338000 21.0653 -24.4305 -16.0932 -81.2259 36.7465 -66.259 -45.5955 11.2651 167.402 PRESSAVG: 4338000 -18.9748 -12.9536 35.5357 -12.9536 7.66572 -23.9132 35.5357 -23.9132 12.6405 GPRESSAVG: 4338000 -18.9654 -12.9967 35.1278 -13.1233 7.36856 -23.5714 35.2862 -23.9393 12.5073 TIMING: 4338000 CPU: 11313, 0.00255747/step Wall: 11313, 0.00255747/step, 4.02232 hours remaining, 212.226562 MB of memory in use. ENERGY: 4338000 596.9784 1750.4673 1721.0415 97.3097 -212657.5199 18443.8896 0.0000 0.0000 34499.8937 -155547.9397 299.2010 -190047.8334 -155456.2836 298.9277 46.7328 75.0713 562611.9562 0.4438 0.3035 PRESSURE: 4339000 12.9706 62.1301 24.4867 62.1293 -155.892 76.7753 24.4885 76.7752 -108.138 GPRESSURE: 4339000 46.4244 35.3608 -113.916 99.9959 -115.172 155.73 86.6056 -17.1947 -93.5671 PRESSAVG: 4339000 -41.3114 24.2784 -26.1848 24.2783 17.4554 -0.0705254 -26.1848 -0.0704953 11.7326 GPRESSAVG: 4339000 -41.3334 24.5377 -25.954 24.5897 17.7538 -0.565747 -25.9252 0.214938 11.3663 TIMING: 4339000 CPU: 11315.5, 0.00255955/step Wall: 11315.5, 0.00255955/step, 4.02489 hours remaining, 212.226562 MB of memory in use. ENERGY: 4339000 633.3377 1767.1831 1723.3596 101.7896 -212676.2980 18285.0725 0.0000 0.0000 34595.2296 -155570.3258 300.0278 -190165.5554 -155476.1307 298.8682 -83.6865 -54.1049 562438.2355 -4.0412 -4.0711 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4340000 WRITING COORDINATES TO RESTART FILE AT STEP 4340000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4340000 201.866 -161.012 -16.543 -161.01 -111.637 90.5097 -16.5426 90.51 122.632 GPRESSURE: 4340000 218.966 -143.226 108.12 -228.785 -73.8858 138.289 -59.8638 77.2254 159.011 PRESSAVG: 4340000 28.5495 -21.7438 -0.468127 -21.7438 7.60291 -4.35582 -0.468134 -4.35581 -17.1005 GPRESSAVG: 4340000 28.5877 -21.5714 -0.46044 -22.0986 7.42499 -4.30133 -0.755895 -4.55619 -16.9143 TIMING: 4340000 CPU: 11318.1, 0.00256257/step Wall: 11318.1, 0.00256257/step, 4.02893 hours remaining, 212.226562 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: 4340000 608.4708 1803.3490 1732.4840 96.7028 -212998.0517 18576.8691 0.0000 0.0000 34379.4592 -155800.7167 298.1565 -190180.1759 -155713.2044 298.2454 70.9539 101.3638 561581.8842 6.3506 6.3661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4340000 WRITING VELOCITIES TO RESTART FILE AT STEP 4340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11322.1 LDB: ============== END OF LOAD BALANCING =============== 11322.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11322.1 LDB: ============= START OF LOAD BALANCING ============== 11322.4 LDB: Largest compute 5841 load 0.023393 is 19.6% of average load 0.119245 LDB: Average compute 0.001336 is 1.1% of average load 0.119245 LDB: TIME 11322.4 LOAD: AVG 0.119245 MAX 0.162499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 11322.4 LOAD: AVG 0.119245 MAX 0.162499 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 11322.4 LOAD: AVG 0.119245 MAX 0.162499 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: ============== END OF LOAD BALANCING =============== 11322.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11322.4 PRESSURE: 4341000 -270.18 157.937 17.1379 157.937 139.437 43.6313 17.1382 43.6313 100.572 GPRESSURE: 4341000 -255.482 175.488 114.444 188.431 194.131 -7.84588 -21.7093 51.4655 138.088 PRESSAVG: 4341000 -9.02047 -29.2827 -1.46783 -29.2827 27.7564 -18.7608 -1.46781 -18.7608 -13.766 GPRESSAVG: 4341000 -8.94674 -29.6513 -1.75701 -28.9368 27.5368 -18.3543 -1.03425 -18.9263 -13.6178 TIMING: 4341000 CPU: 11320.7, 0.00257755/step Wall: 11320.7, 0.00257755/step, 4.05176 hours remaining, 211.515625 MB of memory in use. ENERGY: 4341000 582.5374 1757.5996 1721.5848 108.9104 -212465.8902 18267.8653 0.0000 0.0000 34536.6175 -155490.7753 299.5195 -190027.3928 -155404.1939 298.3705 -10.0571 25.5789 560764.1772 1.6566 1.6574 PRESSURE: 4342000 -56.7371 -16.3608 51.0914 -16.3603 -93.171 129.71 51.0914 129.71 -159.545 GPRESSURE: 4342000 4.76903 -5.73114 38.8546 44.9478 -113.253 155.428 107.985 98.8574 -94.2919 PRESSAVG: 4342000 -4.63615 -3.17379 -25.3775 -3.17378 21.6429 2.41996 -25.3774 2.41999 -17.4607 GPRESSAVG: 4342000 -4.8753 -2.88636 -25.4768 -3.81169 21.9176 2.47795 -25.3795 2.48964 -17.3763 TIMING: 4342000 CPU: 11323.2, 0.00255633/step Wall: 11323.2, 0.00255633/step, 4.01769 hours remaining, 211.515625 MB of memory in use. ENERGY: 4342000 590.7716 1723.0620 1706.6277 92.7383 -212096.6527 18098.1591 0.0000 0.0000 34485.2559 -155400.0381 299.0740 -189885.2940 -155310.5650 299.0494 -103.1510 -67.5919 562236.3983 -0.1513 -0.1113 PRESSURE: 4343000 -476.34 45.5253 -25.7643 45.5261 -415.872 57.4719 -25.7636 57.4713 -114.733 GPRESSURE: 4343000 -424.038 15.7051 -76.2665 40.4511 -368.749 -32.8556 -43.3712 159.89 -114.355 PRESSAVG: 4343000 -8.74742 -12.318 8.0154 -12.318 11.0686 2.25176 8.0154 2.25175 0.958825 GPRESSAVG: 4343000 -8.73131 -12.1758 7.98339 -11.815 11.2396 1.60825 8.01369 2.33092 0.794064 TIMING: 4343000 CPU: 11325.8, 0.00255195/step Wall: 11325.8, 0.00255195/step, 4.01011 hours remaining, 211.515625 MB of memory in use. ENERGY: 4343000 628.7629 1783.3609 1709.4591 97.7441 -212088.8473 17779.2210 0.0000 0.0000 34579.5288 -155510.7705 299.8916 -190090.2993 -155421.7162 298.6952 -335.6482 -302.3806 562913.2663 1.0933 1.1008 PRESSURE: 4344000 -244.222 172.422 113.285 172.423 -94.3354 -114.317 113.287 -114.317 -176.327 GPRESSURE: 4344000 -201.36 131.028 124.928 193.656 -108.227 -129.764 108.46 -99.497 -112.427 PRESSAVG: 4344000 1.80721 23.3361 -12.45 23.3361 -5.0078 14.1917 -12.4501 14.1917 14.3667 GPRESSAVG: 4344000 1.90738 23.1534 -12.2851 23.1677 -4.79633 14.8162 -12.7248 13.6772 14.296 TIMING: 4344000 CPU: 11328.3, 0.00255656/step Wall: 11328.3, 0.00255656/step, 4.01664 hours remaining, 211.515625 MB of memory in use. ENERGY: 4344000 610.0889 1759.6563 1752.6132 101.8536 -211916.3813 17994.1284 0.0000 0.0000 34286.5512 -155411.4897 297.3508 -189698.0409 -155318.2436 299.2510 -171.6280 -140.6711 562392.7502 3.7220 3.8024 LDB: ============= START OF LOAD BALANCING ============== 11332.4 LDB: ============== END OF LOAD BALANCING =============== 11332.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11332.4 LDB: ============= START OF LOAD BALANCING ============== 11332.6 LDB: Largest compute 5841 load 0.023586 is 19.8% of average load 0.119178 LDB: Average compute 0.001339 is 1.1% of average load 0.119178 LDB: TIME 11332.6 LOAD: AVG 0.119178 MAX 0.160802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 11332.6 LOAD: AVG 0.119178 MAX 0.160802 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 11332.6 LOAD: AVG 0.119178 MAX 0.160802 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11332.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11332.6 PRESSURE: 4345000 5.07019 -68.8404 -54.2584 -68.8405 -163.223 -175.282 -54.2588 -175.283 133.101 GPRESSURE: 4345000 57.5475 -44.401 -111.506 -53.6427 -172.156 -199.401 -89.648 -117.369 184.067 PRESSAVG: 4345000 10.6 -10.1681 -3.14088 -10.1681 -52.0555 -3.51264 -3.14085 -3.51266 45.3293 GPRESSAVG: 4345000 10.6655 -10.0883 -3.39636 -10.0027 -52.2246 -3.64093 -2.89985 -3.00258 45.3128 TIMING: 4345000 CPU: 11330.9, 0.00257192/step Wall: 11330.9, 0.00257192/step, 4.04006 hours remaining, 210.542969 MB of memory in use. ENERGY: 4345000 596.3595 1822.9302 1717.1038 98.2777 -212593.0041 18318.0141 0.0000 0.0000 34436.1007 -155604.2180 298.6477 -190040.3187 -155499.3836 298.8571 -8.3505 23.1531 561957.6250 1.2913 1.2512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4345000 WRITING COORDINATES TO DCD FILE MD.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 109.234 -185.529 -24.9557 -185.527 -62.1435 49.6481 -24.9563 49.6469 103.105 GPRESSURE: 4346000 144.83 -133.704 -120.449 -172.176 -39.2021 71.8375 -90.5997 44.0989 144.172 PRESSAVG: 4346000 9.48269 -12.5194 -25.4779 -12.5194 -39.1841 -4.73536 -25.4779 -4.73538 20.5218 GPRESSAVG: 4346000 9.61729 -12.7874 -25.2543 -12.1067 -39.423 -5.19655 -25.1589 -5.44667 20.539 TIMING: 4346000 CPU: 11333.5, 0.0026183/step Wall: 11333.5, 0.0026183/step, 4.11219 hours remaining, 210.746094 MB of memory in use. ENERGY: 4346000 584.4521 1764.2759 1725.8911 108.6848 -212462.1706 18293.1477 0.0000 0.0000 34431.5734 -155554.1456 298.6085 -189985.7190 -155458.2735 298.4131 50.0652 83.2666 561386.5545 -3.0599 -3.0889 PRESSURE: 4347000 -133.179 -247.538 -75.0819 -247.538 -134.926 86.5466 -75.0816 86.5462 24.207 GPRESSURE: 4347000 -94.9062 -273.581 -28.2789 -228.447 -91.978 104.404 -155.565 64.8041 52.6105 PRESSAVG: 4347000 7.18636 -16.4796 8.97806 -16.4796 -20.5837 -11.0227 8.97806 -11.0227 9.36239 GPRESSAVG: 4347000 7.25583 -16.3768 8.73208 -17.084 -20.6569 -10.5803 8.89358 -10.7202 9.45137 TIMING: 4347000 CPU: 11336.1, 0.00256099/step Wall: 11336.1, 0.00256099/step, 4.02147 hours remaining, 210.746094 MB of memory in use. ENERGY: 4347000 606.1264 1776.0614 1704.2892 95.7529 -212139.2679 18127.8095 0.0000 0.0000 34400.5001 -155428.7284 298.3390 -189829.2286 -155336.1142 298.8190 -81.2993 -44.7579 561618.9330 -1.3450 -1.3166 PRESSURE: 4348000 -320.217 24.5871 22.2644 24.5862 -99.679 3.62043 22.2647 3.62092 -78.757 GPRESSURE: 4348000 -278.199 13.4784 9.49968 7.58768 -4.24676 -0.930308 14.1033 4.02986 -107.924 PRESSAVG: 4348000 -9.23667 -14.3504 -22.2082 -14.3505 -1.8685 -54.1883 -22.2082 -54.1883 11.4359 GPRESSAVG: 4348000 -9.23027 -14.9063 -22.2227 -13.7881 -1.88957 -54.3784 -22.4601 -53.7888 11.3591 TIMING: 4348000 CPU: 11338.6, 0.00255995/step Wall: 11338.6, 0.00255995/step, 4.01912 hours remaining, 210.746094 MB of memory in use. ENERGY: 4348000 589.9076 1721.8483 1728.5650 93.1559 -212620.0280 18207.1096 0.0000 0.0000 34483.5269 -155795.9147 299.0590 -190279.4416 -155697.3503 298.2386 -166.2178 -130.1235 561622.7103 0.1103 0.0797 LDB: ============= START OF LOAD BALANCING ============== 11342.7 LDB: ============== END OF LOAD BALANCING =============== 11342.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11342.7 LDB: ============= START OF LOAD BALANCING ============== 11342.9 LDB: Largest compute 5841 load 0.023885 is 20.0% of average load 0.119211 LDB: Average compute 0.001342 is 1.1% of average load 0.119211 LDB: TIME 11342.9 LOAD: AVG 0.119211 MAX 0.159194 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.566 MB LDB: TIME 11342.9 LOAD: AVG 0.119211 MAX 0.159194 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.566 MB LDB: TIME 11342.9 LOAD: AVG 0.119211 MAX 0.159194 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.566 MB LDB: ============== END OF LOAD BALANCING =============== 11342.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11342.9 PRESSURE: 4349000 -227.153 45.6907 123.093 45.6904 23.0453 161.429 123.094 161.429 -179.349 GPRESSURE: 4349000 -149.22 57.412 158.523 133.992 0.549938 249.289 53.6767 29.6934 -138.711 PRESSAVG: 4349000 5.41112 18.6568 3.54238 18.6568 -12.3806 25.5916 3.54237 25.5915 -9.08933 GPRESSAVG: 4349000 5.22227 19.0887 3.6673 18.4196 -12.2198 25.5893 3.991 25.4426 -9.06339 TIMING: 4349000 CPU: 11341.2, 0.00258135/step Wall: 11341.2, 0.00258135/step, 4.052 hours remaining, 211.574219 MB of memory in use. ENERGY: 4349000 607.4530 1743.3973 1696.2459 92.3674 -212170.8006 18069.7671 0.0000 0.0000 34543.0790 -155418.4909 299.5755 -189961.5699 -155320.2308 298.6357 -127.8190 -95.7938 561302.2923 -5.3529 -5.3536 WRITING COORDINATES TO DCD FILE MD.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: 4350000 49.1642 -97.4504 19.2243 -97.4507 -13.8631 122.315 19.2231 122.314 115.46 GPRESSURE: 4350000 81.2864 -184.664 37.5786 -8.55132 -58.6615 99.2187 -10.0294 81.7964 243.001 PRESSAVG: 4350000 23.8523 -32.9396 3.13281 -32.9396 3.90518 -2.59939 3.13285 -2.59936 -19.5413 GPRESSAVG: 4350000 23.8579 -33.0105 2.8212 -33.0015 3.70409 -3.10829 2.9733 -2.37245 -19.3493 TIMING: 4350000 CPU: 11343.8, 0.00259535/step Wall: 11343.8, 0.00259535/step, 4.07326 hours remaining, 211.898438 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: 4350000 598.8826 1758.2718 1718.7080 93.4094 -212246.7398 18121.3761 0.0000 0.0000 34406.3652 -155549.7268 298.3898 -189956.0919 -155454.4321 298.9887 50.2536 88.5418 559642.5841 2.7387 2.7376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4350000 PRESSURE: 4351000 -186.733 51.4531 -133.475 51.4539 105.846 73.2426 -133.475 73.2422 161.076 GPRESSURE: 4351000 -144.283 4.90825 -175.935 15.7422 137.167 23.1619 -132.175 57.1608 183.805 PRESSAVG: 4351000 23.9052 3.12888 3.83699 3.12885 -9.19875 17.1844 3.83699 17.1844 -5.65812 GPRESSAVG: 4351000 23.6745 3.28209 3.94745 3.52425 -9.13593 17.2446 3.55223 16.8834 -5.57986 TIMING: 4351000 CPU: 11346.4, 0.00256505/step Wall: 11346.4, 0.00256505/step, 4.02499 hours remaining, 211.898438 MB of memory in use. ENERGY: 4351000 612.9457 1769.5944 1718.7553 101.2791 -211779.2691 18080.6377 0.0000 0.0000 34398.4858 -155097.5711 298.3215 -189496.0569 -154999.7047 299.6394 26.7297 58.8962 561217.8046 3.0161 2.9862 PRESSURE: 4352000 371.554 -76.9401 -31.7286 -76.9408 251.795 -9.12184 -31.7286 -9.12255 99.172 GPRESSURE: 4352000 414.928 -84.4408 -40.2177 -79.9621 278.756 -29.7966 0.133544 -42.0166 115.97 PRESSAVG: 4352000 -9.32171 -22.2933 12.864 -22.2933 -26.0006 27.4773 12.864 27.4774 13.9717 GPRESSAVG: 4352000 -9.39784 -22.6078 12.6904 -22.8707 -25.9366 27.4508 13.3897 27.3521 13.9167 TIMING: 4352000 CPU: 11348.9, 0.00256447/step Wall: 11348.9, 0.00256447/step, 4.02337 hours remaining, 211.898438 MB of memory in use. ENERGY: 4352000 615.8019 1749.8280 1733.9576 102.2962 -212719.7787 18692.0512 0.0000 0.0000 34611.7314 -155214.1125 300.1709 -189825.8438 -155117.1399 299.5161 240.8405 269.8846 562414.3592 -7.1169 -7.1392 LDB: ============= START OF LOAD BALANCING ============== 11353 LDB: ============== END OF LOAD BALANCING =============== 11353 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11353 LDB: ============= START OF LOAD BALANCING ============== 11353.2 LDB: Largest compute 5841 load 0.024925 is 20.9% of average load 0.119204 LDB: Average compute 0.001337 is 1.1% of average load 0.119204 LDB: TIME 11353.2 LOAD: AVG 0.119204 MAX 0.158796 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 11353.2 LOAD: AVG 0.119204 MAX 0.158796 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 11353.2 LOAD: AVG 0.119204 MAX 0.158796 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: ============== END OF LOAD BALANCING =============== 11353.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11353.3 PRESSURE: 4353000 -119.51 76.5379 -9.66254 76.539 -301.864 76.1134 -9.66135 76.113 -118.313 GPRESSURE: 4353000 -91.7085 111.327 -28.7157 73.0818 -238.791 40.3706 -44.1723 168.217 -119.549 PRESSAVG: 4353000 23.1967 22.2524 -11.0572 22.2524 -15.579 3.65334 -11.0572 3.6534 6.09902 GPRESSAVG: 4353000 23.2889 22.7132 -10.8448 22.1853 -15.8044 3.51767 -11.4499 4.23304 6.29373 TIMING: 4353000 CPU: 11351.5, 0.00258146/step Wall: 11351.5, 0.00258146/step, 4.0493 hours remaining, 211.515625 MB of memory in use. ENERGY: 4353000 602.0863 1792.0700 1720.7791 98.1072 -212002.1634 18040.4708 0.0000 0.0000 34422.7840 -155325.8660 298.5322 -189748.6500 -155237.7415 299.5793 -179.8955 -150.0163 561404.2423 4.5723 4.5927 PRESSURE: 4354000 49.386 -57.1811 -169.448 -57.1817 -206.114 -4.38835 -169.448 -4.38763 -7.89926 GPRESSURE: 4354000 77.5638 -124.717 -188.46 -11.398 -160.199 19.2139 -178.023 -66.6698 8.54483 PRESSAVG: 4354000 -13.6276 15.3142 -23.8173 15.3142 -13.4826 -13.9262 -23.8173 -13.9262 21.1422 GPRESSAVG: 4354000 -13.7257 14.7797 -23.8427 15.9967 -13.1754 -13.7172 -23.6344 -14.4914 20.8417 TIMING: 4354000 CPU: 11354.1, 0.00256521/step Wall: 11354.1, 0.00256521/step, 4.02311 hours remaining, 211.515625 MB of memory in use. ENERGY: 4354000 579.1532 1750.4190 1717.0942 108.3976 -212165.7663 18195.8014 0.0000 0.0000 34287.4777 -155527.4233 297.3588 -189814.9009 -155433.3109 299.0417 -54.8759 -24.6968 562665.0453 -1.9893 -2.0198 PRESSURE: 4355000 51.1151 152.328 43.7316 152.328 86.8896 -31.5816 43.7315 -31.5824 -7.54652 GPRESSURE: 4355000 56.6099 151.965 3.00635 164.565 137.183 -27.8982 79.6255 42.5403 36.4648 PRESSAVG: 4355000 -14.2168 3.20744 -13.3773 3.20744 4.4051 -20.1374 -13.3773 -20.1374 29.3647 GPRESSAVG: 4355000 -14.4051 3.32836 -13.7585 2.77805 4.45585 -20.3277 -12.9867 -19.6299 29.4439 TIMING: 4355000 CPU: 11356.7, 0.00256866/step Wall: 11356.7, 0.00256866/step, 4.0278 hours remaining, 211.515625 MB of memory in use. ENERGY: 4355000 579.0185 1807.1381 1743.6319 101.3038 -212479.0408 18389.1027 0.0000 0.0000 34619.6362 -155239.2095 300.2394 -189858.8457 -155146.0531 299.1860 43.4861 76.7524 561839.1432 6.5177 6.4982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4355000 WRITING COORDINATES TO DCD FILE MD.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 -102.728 -74.9922 44.5495 -74.9922 -91.0244 106.596 44.5502 106.595 -151.686 GPRESSURE: 4356000 -38.862 -28.6215 -31.6301 -176.004 -49.0016 -5.65419 -20.5638 146.655 -152.224 PRESSAVG: 4356000 27.2203 -7.01078 -24.0431 -7.01071 -23.7543 28.2739 -24.0431 28.274 1.95068 GPRESSAVG: 4356000 27.3579 -6.91959 -23.6457 -7.08874 -23.8232 28.0333 -24.2357 28.4495 2.13858 TIMING: 4356000 CPU: 11359.2, 0.00257142/step Wall: 11359.2, 0.00257142/step, 4.03141 hours remaining, 211.515625 MB of memory in use. ENERGY: 4356000 577.2198 1771.7387 1728.7913 103.0745 -211786.0047 17867.1080 0.0000 0.0000 34487.2336 -155250.8388 299.0912 -189738.0724 -155159.5076 299.3292 -115.1459 -80.0292 560232.9427 1.8056 1.8911 LDB: ============= START OF LOAD BALANCING ============== 11363.3 LDB: ============== END OF LOAD BALANCING =============== 11363.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11363.3 LDB: ============= START OF LOAD BALANCING ============== 11363.5 LDB: Largest compute 5841 load 0.024071 is 20.2% of average load 0.119126 LDB: Average compute 0.001334 is 1.1% of average load 0.119126 LDB: TIME 11363.5 LOAD: AVG 0.119126 MAX 0.158537 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.77 MB LDB: TIME 11363.5 LOAD: AVG 0.119126 MAX 0.158537 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: TIME 11363.5 LOAD: AVG 0.119126 MAX 0.158537 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: ============== END OF LOAD BALANCING =============== 11363.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11363.5 PRESSURE: 4357000 -18.8265 99.643 156.986 99.6439 -62.6249 -59.7416 156.986 -59.7396 137.682 GPRESSURE: 4357000 2.21693 31.6093 104.843 154.271 -26.4022 -26.4965 187.04 -22.756 171.908 PRESSAVG: 4357000 -28.184 1.41018 6.71175 1.41017 21.6788 -21.8609 6.7118 -21.8609 2.39876 GPRESSAVG: 4357000 -28.2699 1.0974 6.32293 1.97261 21.6831 -21.9358 7.01588 -22.3983 2.45918 TIMING: 4357000 CPU: 11361.8, 0.00257725/step Wall: 11361.8, 0.00257725/step, 4.03985 hours remaining, 210.746094 MB of memory in use. ENERGY: 4357000 570.9268 1779.4080 1736.6944 108.4824 -212038.7027 18232.4596 0.0000 0.0000 34640.6521 -154970.0794 300.4217 -189610.7315 -154881.3178 300.0997 18.7436 49.2409 562188.6922 -1.3688 -1.3759 PRESSURE: 4358000 -119.588 124.52 103.986 124.519 255.207 -208.241 103.986 -208.242 10.8992 GPRESSURE: 4358000 -54.2803 170.993 47.7267 115.963 270.56 -199.235 185.159 -136.576 30.7656 PRESSAVG: 4358000 -35.8729 -10.5177 7.94234 -10.5177 42.6743 -2.18728 7.94233 -2.18726 -13.8694 GPRESSAVG: 4358000 -35.7343 -9.99522 8.01295 -11.0509 42.5463 -1.47978 8.23993 -1.90303 -13.873 TIMING: 4358000 CPU: 11364.4, 0.00256334/step Wall: 11364.4, 0.00256334/step, 4.01733 hours remaining, 210.746094 MB of memory in use. ENERGY: 4358000 636.2751 1761.4356 1727.0714 100.4259 -212509.5221 18339.9071 0.0000 0.0000 34605.9043 -155338.5027 300.1203 -189944.4070 -155250.9016 299.8892 48.8394 82.3485 561615.2379 -2.3560 -2.3537 PRESSURE: 4359000 27.4089 -84.547 111.386 -84.5475 177.921 6.031 111.386 6.03123 -45.3928 GPRESSURE: 4359000 81.0155 -59.6206 114.307 -39.7835 180.832 -26.0565 90.7997 -88.8492 -3.73569 PRESSAVG: 4359000 -16.6886 -26.385 -2.56329 -26.385 19.0541 -23.5719 -2.56332 -23.5719 -0.877084 GPRESSAVG: 4359000 -16.4161 -26.8964 -1.94912 -26.0233 18.7944 -24.1543 -3.41685 -23.7072 -1.11187 TIMING: 4359000 CPU: 11367, 0.00257723/step Wall: 11367, 0.00257723/step, 4.03837 hours remaining, 210.746094 MB of memory in use. ENERGY: 4359000 598.5637 1697.2559 1746.6889 102.1575 -213062.4113 18637.6305 0.0000 0.0000 34824.2542 -155455.8606 302.0140 -190280.1148 -155364.5132 299.2618 53.3124 86.0373 561434.3607 0.4961 0.4222 WRITING VELOCITIES TO RESTART FILE AT STEP 4360000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4360000 WRITING COORDINATES TO RESTART FILE AT STEP 4360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4360000 -91.8304 -31.7531 54.5648 -31.7523 -123.345 -28.7369 54.5659 -28.7388 -203.916 GPRESSURE: 4360000 -140.978 -16.8469 26.5034 -60.7394 -46.0274 -10.2294 94.8637 28.2817 -134.96 PRESSAVG: 4360000 -0.813806 -10.8436 -2.04861 -10.8436 26.8768 -31.2782 -2.04858 -31.2783 -14.1348 GPRESSAVG: 4360000 -0.855671 -10.6239 -2.17124 -10.8355 26.7829 -30.8133 -1.77747 -31.4917 -14.0028 TIMING: 4360000 CPU: 11369.6, 0.0026621/step Wall: 11369.6, 0.0026621/step, 4.17062 hours remaining, 210.746094 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: 4360000 599.0617 1800.2503 1737.0671 108.7608 -212166.9844 17888.7726 0.0000 0.0000 34328.6920 -155704.3798 297.7162 -190033.0718 -155615.0330 298.5695 -139.6973 -107.3218 561280.2910 3.9761 3.9748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4360000 LDB: ============= START OF LOAD BALANCING ============== 11373.7 LDB: ============== END OF LOAD BALANCING =============== 11373.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11373.7 LDB: ============= START OF LOAD BALANCING ============== 11373.9 LDB: Largest compute 5841 load 0.022491 is 18.9% of average load 0.119210 LDB: Average compute 0.001334 is 1.1% of average load 0.119210 LDB: TIME 11373.9 LOAD: AVG 0.11921 MAX 0.161092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.059 MB LDB: TIME 11373.9 LOAD: AVG 0.11921 MAX 0.161092 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.258 MB LDB: TIME 11373.9 LOAD: AVG 0.11921 MAX 0.161092 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11373.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11373.9 PRESSURE: 4361000 95.8482 -48.8526 176.141 -48.8535 104.145 109.33 176.141 109.33 61.5587 GPRESSURE: 4361000 143.058 -101.871 227.577 -34.6546 132.466 120.592 206.688 102.69 81.0864 PRESSAVG: 4361000 6.1642 -40.4302 14.749 -40.4302 -19.2688 8.83108 14.749 8.83111 7.18417 GPRESSAVG: 4361000 5.89657 -40.4466 14.3174 -40.4616 -19.2015 8.39596 15.1924 9.3965 7.26714 TIMING: 4361000 CPU: 11372.2, 0.0025777/step Wall: 11372.2, 0.0025777/step, 4.03769 hours remaining, 212.800781 MB of memory in use. ENERGY: 4361000 568.7596 1766.3681 1741.2500 98.7954 -212631.7704 18381.0753 0.0000 0.0000 34346.7827 -155728.7393 297.8731 -190075.5220 -155638.7157 298.0998 87.1839 118.8701 561606.0415 -1.9735 -2.0126 PRESSURE: 4362000 -151.512 -68.8334 36.5874 -68.8337 -178.478 -79.3345 36.5881 -79.3351 90.3717 GPRESSURE: 4362000 -117.941 -129.813 -1.12801 -34.5654 -160.714 -160.541 28.2737 -77.2472 140.09 PRESSAVG: 4362000 -7.66268 -25.8203 -45.8238 -25.8203 1.64061 -9.45735 -45.8238 -9.45728 3.52021 GPRESSAVG: 4362000 -7.64434 -25.6536 -45.9615 -25.8512 1.72465 -9.19508 -46.0318 -9.90993 3.13528 TIMING: 4362000 CPU: 11374.8, 0.00256893/step Wall: 11374.8, 0.00256893/step, 4.02323 hours remaining, 212.867188 MB of memory in use. ENERGY: 4362000 587.7485 1761.9677 1748.2085 104.7587 -212165.6422 18069.9790 0.0000 0.0000 34439.7542 -155453.2255 298.6794 -189892.9798 -155359.4863 298.7201 -79.8727 -46.1885 561332.6771 -0.8340 -0.9281 PRESSURE: 4363000 -83.9414 -24.3436 145.826 -24.3439 -137.965 -141.654 145.825 -141.654 180.826 GPRESSURE: 4363000 -72.7912 24.3788 106.176 -61.1162 -67.4287 -151.724 169.382 -120.012 194.385 PRESSAVG: 4363000 -1.81972 -52.5728 -3.44647 -52.5728 27.2201 -15.7744 -3.4465 -15.7743 -21.1337 GPRESSAVG: 4363000 -1.90493 -52.5714 -3.18818 -52.9062 27.1757 -15.833 -3.34425 -15.8026 -21.1929 TIMING: 4363000 CPU: 11377.3, 0.0025736/step Wall: 11377.3, 0.0025736/step, 4.02983 hours remaining, 212.867188 MB of memory in use. ENERGY: 4363000 619.1189 1743.2118 1745.2635 98.0243 -212790.1266 18508.3955 0.0000 0.0000 34397.7577 -155678.3548 298.3152 -190076.1125 -155586.8578 298.3102 -13.6932 18.0551 562177.3188 1.4222 1.3593 PRESSURE: 4364000 -317.763 -150.448 -91.2575 -150.448 -92.252 83.7139 -91.2562 83.7137 -162.864 GPRESSURE: 4364000 -236.903 -145.485 -131.748 -132.021 -76.8599 80.8668 -43.41 22.8464 -165.973 PRESSAVG: 4364000 -6.26364 -45.145 -12.9878 -45.145 -5.20611 -14.4498 -12.9878 -14.4497 24.7107 GPRESSAVG: 4364000 -6.22906 -45.4219 -13.5351 -44.6799 -5.25609 -14.6193 -12.8443 -14.3718 24.8774 TIMING: 4364000 CPU: 11379.9, 0.00257135/step Wall: 11379.9, 0.00257135/step, 4.02559 hours remaining, 212.867188 MB of memory in use. ENERGY: 4364000 584.2861 1756.8619 1723.6264 106.9334 -212403.8698 18175.4951 0.0000 0.0000 34428.2124 -155628.4545 298.5793 -190056.6668 -155529.0538 297.8137 -190.9597 -159.9120 563282.2825 4.4137 4.4641 LDB: ============= START OF LOAD BALANCING ============== 11383.9 LDB: ============== END OF LOAD BALANCING =============== 11383.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11383.9 LDB: ============= START OF LOAD BALANCING ============== 11384.2 LDB: Largest compute 5841 load 0.023297 is 19.5% of average load 0.119284 LDB: Average compute 0.001331 is 1.1% of average load 0.119284 LDB: TIME 11384.2 LOAD: AVG 0.119284 MAX 0.160842 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.574 MB LDB: TIME 11384.2 LOAD: AVG 0.119284 MAX 0.160842 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: TIME 11384.2 LOAD: AVG 0.119284 MAX 0.160842 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: ============== END OF LOAD BALANCING =============== 11384.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11384.2 WRITING VELOCITIES TO RESTART FILE AT STEP 4365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4365000 -91.6424 50.4506 -36.0421 50.451 -132.414 90.4404 -36.042 90.4407 -13.3371 GPRESSURE: 4365000 -60.0439 19.9781 -31.9866 86.676 -133.124 130.68 -105.938 61.4446 50.6641 PRESSAVG: 4365000 -0.80089 15.3152 0.0771284 15.3152 -2.39522 22.7963 0.0771182 22.7963 8.7223 GPRESSAVG: 4365000 -0.942739 15.1341 0.353498 15.155 -2.41532 23.0251 -0.246087 22.8956 8.96168 TIMING: 4365000 CPU: 11382.5, 0.00260874/step Wall: 11382.5, 0.00260874/step, 4.0834 hours remaining, 211.203125 MB of memory in use. ENERGY: 4365000 569.6712 1719.1146 1723.4241 98.3510 -212320.2538 18095.4813 0.0000 0.0000 34460.0324 -155654.1792 298.8553 -190114.2116 -155565.1421 298.4281 -79.1313 -47.5012 560886.9460 1.8421 1.8679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4365000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4365000 WRITING COORDINATES TO RESTART FILE AT STEP 4365000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4366000 284.06 179.408 -41.3499 179.407 30.2705 24.7687 -41.3507 24.7682 61.6043 GPRESSURE: 4366000 327.846 133.189 -84.0987 158.504 54.1993 62.987 -6.1908 67.0513 92.7995 PRESSAVG: 4366000 -8.56561 32.2436 1.1401 32.2436 -4.22294 26.5275 1.14012 26.5276 -12.9621 GPRESSAVG: 4366000 -8.13421 32.2045 0.970035 32.3321 -4.51721 26.3697 1.07295 26.524 -12.9024 TIMING: 4366000 CPU: 11385.1, 0.00259253/step Wall: 11385.1, 0.00259253/step, 4.0573 hours remaining, 211.203125 MB of memory in use. ENERGY: 4366000 620.7666 1740.6403 1721.5790 96.6028 -212355.5647 18272.3692 0.0000 0.0000 34534.9139 -155368.6929 299.5047 -189903.6068 -155273.8465 298.7049 125.3117 158.2816 561687.6922 -8.5835 -8.5179 PRESSURE: 4367000 -22.2619 227.255 -67.5627 227.258 -32.0214 -6.27156 -67.5631 -6.2713 -194.331 GPRESSURE: 4367000 46.6469 146.947 -17.1417 247.842 -41.031 -45.3836 -78.6241 11.0164 -172.685 PRESSAVG: 4367000 -5.09856 5.15285 16.5908 5.1528 -20.9055 11.5888 16.5909 11.5888 33.0924 GPRESSAVG: 4367000 -5.29637 5.07169 16.6978 4.70879 -20.7153 11.9886 16.2499 11.236 33.1408 TIMING: 4367000 CPU: 11387.7, 0.0025675/step Wall: 11387.7, 0.0025675/step, 4.01742 hours remaining, 211.203125 MB of memory in use. ENERGY: 4367000 611.6103 1767.2916 1733.8840 102.8489 -212265.9892 18109.3829 0.0000 0.0000 34443.0478 -155497.9237 298.7080 -189940.9716 -155395.6366 299.3995 -82.8716 -55.6896 562186.1889 2.3628 2.3764 PRESSURE: 4368000 -73.2575 -67.3142 -116.457 -67.3138 -50.6777 70.5566 -116.458 70.5538 204.015 GPRESSURE: 4368000 -31.8057 -62.6345 -151.057 37.9333 7.11695 153.222 -67.7619 39.386 213.039 PRESSAVG: 4368000 31.591 18.6324 0.770313 18.6324 -13.9371 25.5095 0.77031 25.5095 -1.41529 GPRESSAVG: 4368000 31.6446 18.7141 1.3389 19.1506 -13.8189 25.2597 0.746648 25.7595 -1.62429 TIMING: 4368000 CPU: 11390.3, 0.00257425/step Wall: 11390.3, 0.00257425/step, 4.02727 hours remaining, 211.203125 MB of memory in use. ENERGY: 4368000 580.4245 1749.8823 1759.0061 96.2024 -212520.6597 18253.5714 0.0000 0.0000 34590.1492 -155491.4237 299.9837 -190081.5730 -155396.8709 299.1648 26.6934 62.7835 560008.1350 5.4129 5.4005 LDB: ============= START OF LOAD BALANCING ============== 11394.3 LDB: ============== END OF LOAD BALANCING =============== 11394.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11394.3 LDB: ============= START OF LOAD BALANCING ============== 11394.5 LDB: Largest compute 5841 load 0.023011 is 19.3% of average load 0.119245 LDB: Average compute 0.001341 is 1.1% of average load 0.119245 LDB: TIME 11394.6 LOAD: AVG 0.119245 MAX 0.160459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 11394.6 LOAD: AVG 0.119245 MAX 0.160459 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.441 MB LDB: TIME 11394.6 LOAD: AVG 0.119245 MAX 0.160459 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.441 MB LDB: ============== END OF LOAD BALANCING =============== 11394.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11394.6 PRESSURE: 4369000 24.5616 177.188 -132.591 177.188 237.849 154.107 -132.591 154.108 347.941 GPRESSURE: 4369000 24.3521 135.501 -92.8248 189.862 248.477 118.804 -115.695 194.621 441.226 PRESSAVG: 4369000 -10.6981 -13.8506 20.5657 -13.8505 2.67943 -0.798824 20.5657 -0.798797 20.1128 GPRESSAVG: 4369000 -10.4294 -13.3844 20.1746 -14.3174 2.53006 -1.10232 21.0875 -0.633627 20.0072 TIMING: 4369000 CPU: 11392.8, 0.00258333/step Wall: 11392.8, 0.00258333/step, 4.04075 hours remaining, 213.636719 MB of memory in use. ENERGY: 4369000 579.1899 1797.8971 1705.3679 91.6461 -212645.3639 18398.1790 0.0000 0.0000 34545.9295 -155527.1545 299.6002 -190073.0840 -155438.9901 298.6942 203.4505 238.0184 560768.4444 4.0314 4.0359 PRESSURE: 4370000 -96.6389 47.0726 60.1258 47.072 172.516 98.6632 60.1269 98.663 -220.815 GPRESSURE: 4370000 -74.3434 66.2241 118.819 43.7926 207.426 106.698 37.7125 128.56 -173.913 PRESSAVG: 4370000 8.0384 1.28807 -5.24714 1.28802 27.3868 13.0706 -5.24716 13.0705 -22.4315 GPRESSAVG: 4370000 7.67175 0.959759 -5.07576 1.57829 27.4563 13.3412 -5.36603 13.1755 -22.2357 TIMING: 4370000 CPU: 11395.4, 0.00257385/step Wall: 11395.4, 0.00257385/step, 4.02522 hours remaining, 213.636719 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: 4370000 573.6365 1833.6508 1706.8664 114.6330 -212470.3344 18223.6701 0.0000 0.0000 34575.7991 -155442.0785 299.8593 -190017.8777 -155350.9405 298.9796 -48.3128 -13.6102 562245.4654 4.3312 4.2975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4370000 WRITING COORDINATES TO DCD FILE MD.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 245.823 -135.125 61.6774 -135.126 54.1065 -64.209 61.6774 -64.2078 -108.321 GPRESSURE: 4371000 278.956 -39.3586 68.8631 -171.035 112.33 -28.6807 86.0764 -46.586 -93.4957 PRESSAVG: 4371000 0.653599 -10.0128 -15.4951 -10.0128 20.8689 12.5907 -15.4951 12.5907 -26.4787 GPRESSAVG: 4371000 0.806007 -10.0861 -15.5532 -10.0285 20.6276 12.4027 -14.9422 12.2047 -26.3994 TIMING: 4371000 CPU: 11398, 0.00258224/step Wall: 11398, 0.00258224/step, 4.03763 hours remaining, 213.636719 MB of memory in use. ENERGY: 4371000 602.9943 1772.8121 1741.6201 108.9535 -212634.2080 18411.3655 0.0000 0.0000 34611.6487 -155384.8138 300.1702 -189996.4625 -155286.2574 299.4791 63.8698 99.2634 560759.1019 -1.6521 -1.6552 PRESSURE: 4372000 323.146 -44.1463 43.1062 -44.1459 251.798 -84.5673 43.1047 -84.5668 38.7167 GPRESSURE: 4372000 335.532 -71.1469 -32.8506 -14.7757 280.961 -156.808 -18.709 -113.316 89.6869 PRESSAVG: 4372000 18.661 -1.10761 -4.36561 -1.10762 13.6927 0.0358248 -4.36563 0.0357934 2.86028 GPRESSAVG: 4372000 18.4567 -0.852171 -4.3986 -1.22247 14.016 0.426846 -4.57238 -0.208396 2.85523 TIMING: 4372000 CPU: 11400.6, 0.00256308/step Wall: 11400.6, 0.00256308/step, 4.00695 hours remaining, 213.636719 MB of memory in use. ENERGY: 4372000 603.4021 1769.2730 1744.7410 101.4666 -212630.9538 18567.6271 0.0000 0.0000 34371.7972 -155472.6468 298.0901 -189844.4439 -155375.3139 299.3112 204.5537 235.3931 561976.2537 11.7380 11.7760 LDB: ============= START OF LOAD BALANCING ============== 11404.6 LDB: ============== END OF LOAD BALANCING =============== 11404.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11404.6 LDB: ============= START OF LOAD BALANCING ============== 11404.8 LDB: Largest compute 5841 load 0.021976 is 18.4% of average load 0.119220 LDB: Average compute 0.001341 is 1.1% of average load 0.119220 LDB: TIME 11404.9 LOAD: AVG 0.11922 MAX 0.16106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.246 MB LDB: TIME 11404.9 LOAD: AVG 0.11922 MAX 0.16106 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: TIME 11404.9 LOAD: AVG 0.11922 MAX 0.16106 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11404.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11404.9 PRESSURE: 4373000 -324.973 41.4299 41.1981 41.4308 -267.515 211.167 41.1979 211.166 -23.593 GPRESSURE: 4373000 -320.049 -65.5302 -31.7352 78.4098 -211.215 187.534 118.91 173.493 9.75396 PRESSAVG: 4373000 -43.384 3.3576 -7.10293 3.35763 36.7488 -10.5289 -7.10293 -10.529 1.36079 GPRESSAVG: 4373000 -43.1045 3.05839 -6.8619 3.47247 36.4304 -10.7896 -7.07926 -10.0562 1.17005 TIMING: 4373000 CPU: 11403.1, 0.00257881/step Wall: 11403.1, 0.00257881/step, 4.03082 hours remaining, 211.820312 MB of memory in use. ENERGY: 4373000 600.4362 1777.0470 1734.3874 108.4652 -211817.4301 17949.0309 0.0000 0.0000 34771.0363 -154877.0271 301.5525 -189648.0634 -154769.7031 299.5909 -205.3602 -173.8366 562595.4135 -1.7582 -1.8347 PRESSURE: 4374000 -24.3356 18.6449 -101.85 18.6446 -170.648 39.0237 -101.85 39.0239 -187.215 GPRESSURE: 4374000 2.33122 78.606 -30.0084 23.7944 -123.612 34.0539 -37.5624 59.1284 -148.596 PRESSAVG: 4374000 16.052 18.887 -7.55 18.887 24.4064 -22.608 -7.55 -22.608 -28.7624 GPRESSAVG: 4374000 16.1092 19.1612 -7.47839 18.5551 24.4392 -22.5874 -7.57823 -22.8776 -28.5319 TIMING: 4374000 CPU: 11405.7, 0.00256529/step Wall: 11405.7, 0.00256529/step, 4.00898 hours remaining, 212.023438 MB of memory in use. ENERGY: 4374000 593.3944 1769.3873 1736.3590 104.0211 -211826.1357 18052.0186 0.0000 0.0000 34942.3317 -154628.6235 303.0380 -189570.9552 -154535.7661 301.4557 -127.3994 -89.9592 561770.1846 3.8987 4.0055 WRITING VELOCITIES TO RESTART FILE AT STEP 4375000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4375000 WRITING COORDINATES TO RESTART FILE AT STEP 4375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4375000 -203.749 58.7671 58.5515 58.7666 33.6163 11.3302 58.5515 11.3305 -49.6962 GPRESSURE: 4375000 -132.794 99.9665 43.6895 100.603 82.7371 -23.7888 -19.2315 24.5208 -83.1022 PRESSAVG: 4375000 13.4252 3.02143 -0.480143 3.02146 5.92804 7.20577 -0.480177 7.20576 -29.649 GPRESSAVG: 4375000 13.4848 2.68089 -0.347246 3.09191 6.02589 6.87085 -0.503423 7.2464 -29.5634 TIMING: 4375000 CPU: 11408.3, 0.0026225/step Wall: 11408.3, 0.0026225/step, 4.09766 hours remaining, 212.023438 MB of memory in use. ENERGY: 4375000 600.4748 1787.6738 1725.8843 94.0557 -211383.9075 17747.1060 0.0000 0.0000 34441.8945 -154986.8184 298.6980 -189428.7129 -154886.2909 301.1022 -73.2764 -44.3863 562087.4850 -3.4319 -3.3509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4375000 PRESSURE: 4376000 71.3204 21.3863 -74.6161 21.3859 212.874 -61.393 -74.6155 -61.3935 -57.7916 GPRESSURE: 4376000 87.4613 42.4211 -134.147 72.2764 265.557 -34.2373 -130.152 -74.0457 -16.5851 PRESSAVG: 4376000 -18.8784 29.4932 -45.023 29.4933 -5.69732 1.27877 -45.023 1.27873 38.3369 GPRESSAVG: 4376000 -18.8878 29.9871 -45.5178 29.43 -5.65104 1.18551 -45.0705 1.67907 38.5034 TIMING: 4376000 CPU: 11410.9, 0.00256296/step Wall: 11410.9, 0.00256296/step, 4.00391 hours remaining, 212.023438 MB of memory in use. ENERGY: 4376000 573.2110 1817.0408 1757.4074 97.3808 -212266.8313 18400.8739 0.0000 0.0000 34560.2978 -155060.6195 299.7248 -189620.9173 -154971.7023 299.8115 75.4676 112.1444 562474.7212 4.5871 4.6549 LDB: ============= START OF LOAD BALANCING ============== 11414.9 LDB: ============== END OF LOAD BALANCING =============== 11414.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11414.9 LDB: ============= START OF LOAD BALANCING ============== 11415.2 LDB: Largest compute 5841 load 0.022732 is 19.1% of average load 0.119206 LDB: Average compute 0.001336 is 1.1% of average load 0.119206 LDB: TIME 11415.2 LOAD: AVG 0.119206 MAX 0.160349 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.121 MB LDB: TIME 11415.2 LOAD: AVG 0.119206 MAX 0.160349 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: TIME 11415.2 LOAD: AVG 0.119206 MAX 0.160349 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11415.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11415.2 PRESSURE: 4377000 -9.17174 76.6957 -0.782018 76.6949 -28.4207 -55.6052 -0.781809 -55.6048 -0.533093 GPRESSURE: 4377000 44.2189 24.0944 51.3594 188.676 10.101 12.4919 -58.3156 -35.8007 8.42065 PRESSAVG: 4377000 19.3326 -10.5916 12.2204 -10.5916 -18.6136 3.42319 12.2204 3.42321 10.5392 GPRESSAVG: 4377000 19.4799 -11.2959 12.558 -10.3449 -18.7671 3.51892 12.6243 3.05205 10.6288 TIMING: 4377000 CPU: 11413.5, 0.00258093/step Wall: 11413.5, 0.00258093/step, 4.03127 hours remaining, 211.828125 MB of memory in use. ENERGY: 4377000 601.2459 1782.2686 1737.6915 104.7595 -212429.5386 18156.7497 0.0000 0.0000 34729.1699 -155317.6535 301.1894 -190046.8234 -155224.8301 298.8833 -12.7085 20.9135 561320.9145 3.7527 3.7805 PRESSURE: 4378000 66.9149 -8.13137 167.503 -8.13114 74.5167 195.359 167.505 195.36 -165.791 GPRESSURE: 4378000 79.6648 19.7073 150.38 -38.457 151.824 188.363 150.719 204.349 -160.542 PRESSAVG: 4378000 -20.5786 5.16794 4.69165 5.16794 23.4639 10.4778 4.69164 10.4778 3.09529 GPRESSAVG: 4378000 -20.5155 5.50511 4.61689 5.1805 23.5502 10.7204 4.26161 10.6586 3.06698 TIMING: 4378000 CPU: 11416, 0.00256361/step Wall: 11416, 0.00256361/step, 4.0035 hours remaining, 212.031250 MB of memory in use. ENERGY: 4378000 586.4834 1767.3897 1731.9609 110.9774 -211850.9097 18253.4550 0.0000 0.0000 34474.6183 -154926.0248 298.9818 -189400.6432 -154831.7875 299.8497 -8.1198 23.6487 564162.0537 1.9935 2.0339 PRESSURE: 4379000 -115.29 152.384 -49.5913 152.384 25.917 -5.26003 -49.5905 -5.25935 -248.64 GPRESSURE: 4379000 -100.382 255.663 -35.0171 77.9257 88.6418 -1.54242 -117.933 -19.8088 -210.946 PRESSAVG: 4379000 -25.6532 37.2442 -3.11622 37.2442 7.58698 3.49488 -3.11619 3.49482 -1.01624 GPRESSAVG: 4379000 -25.8548 37.6214 -2.96873 36.7978 7.42508 3.3174 -3.20736 3.45881 -0.680147 TIMING: 4379000 CPU: 11418.6, 0.00256428/step Wall: 11418.6, 0.00256428/step, 4.00383 hours remaining, 212.031250 MB of memory in use. ENERGY: 4379000 624.0328 1751.7088 1730.8351 114.9751 -212031.9711 18125.6619 0.0000 0.0000 34688.6821 -154996.0753 300.8382 -189684.7574 -154905.9035 299.4669 -112.6712 -74.2287 562984.5051 -6.3608 -6.3699 PRESSURE: 4380000 -390.912 156.262 -50.1072 156.263 -392.835 -38.6295 -50.1068 -38.6283 -512.692 GPRESSURE: 4380000 -433.751 126.839 -7.19847 168.338 -328.779 55.8037 -18.4225 -69.3832 -445.808 PRESSAVG: 4380000 10.6276 2.27949 7.61933 2.2795 -9.68621 1.38048 7.61931 1.38045 0.837931 GPRESSAVG: 4380000 10.6144 2.0137 7.12728 2.16015 -9.69489 1.52781 8.08634 1.33651 0.925263 TIMING: 4380000 CPU: 11421.2, 0.00256747/step Wall: 11421.2, 0.00256747/step, 4.00811 hours remaining, 212.031250 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: 4380000 599.6196 1855.0461 1753.1031 96.1084 -211726.7012 17658.3555 0.0000 0.0000 34773.0097 -154991.4588 301.5696 -189764.4685 -154893.7613 300.2152 -432.1464 -402.7793 564432.6348 0.5931 0.6149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4380000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 11425.2 LDB: ============== END OF LOAD BALANCING =============== 11425.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11425.2 LDB: ============= START OF LOAD BALANCING ============== 11425.5 LDB: Largest compute 5839 load 0.023303 is 19.6% of average load 0.119187 LDB: Average compute 0.001333 is 1.1% of average load 0.119187 LDB: TIME 11425.5 LOAD: AVG 0.119187 MAX 0.161566 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.605 MB LDB: TIME 11425.5 LOAD: AVG 0.119187 MAX 0.161566 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.605 MB LDB: TIME 11425.5 LOAD: AVG 0.119187 MAX 0.161566 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11425.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11425.5 PRESSURE: 4381000 142.02 -84.1556 39.6144 -84.1549 70.0461 -15.8961 39.6131 -15.896 -179.218 GPRESSURE: 4381000 209.602 -3.63687 37.7085 -238.336 100.828 -54.9094 74.8604 29.6774 -183.759 PRESSAVG: 4381000 14.0681 3.56432 -10.6889 3.56433 4.70886 6.22914 -10.6889 6.22912 -21.889 GPRESSAVG: 4381000 14.1874 3.53235 -10.5668 3.63363 4.88282 5.80612 -10.7433 6.09744 -22.1464 TIMING: 4381000 CPU: 11423.8, 0.00261473/step Wall: 11423.8, 0.00261473/step, 4.08115 hours remaining, 211.574219 MB of memory in use. ENERGY: 4381000 577.9403 1742.0986 1729.0586 107.5981 -212197.9628 18202.2549 0.0000 0.0000 34256.7967 -155582.2157 297.0927 -189839.0123 -155487.5454 299.7450 10.9495 42.2236 561112.6698 -1.0373 -1.0254 PRESSURE: 4382000 -267.817 -46.1646 21.0856 -46.1657 -209.889 -103.331 21.0848 -103.332 -217.096 GPRESSURE: 4382000 -206.471 -10.2873 -42.7741 -67.7663 -213.06 -95.7423 66.1876 -107.431 -171.461 PRESSAVG: 4382000 -3.32894 16.2748 -17.3031 16.2748 -8.08052 13.3151 -17.3031 13.3151 4.51787 GPRESSAVG: 4382000 -3.30413 15.9946 -16.7777 16.5575 -7.93053 13.5565 -17.8229 13.3381 4.30617 TIMING: 4382000 CPU: 11426.3, 0.00256898/step Wall: 11426.3, 0.00256898/step, 4.00903 hours remaining, 211.574219 MB of memory in use. ENERGY: 4382000 618.7182 1756.9243 1723.5553 89.3862 -212046.8479 17900.3001 0.0000 0.0000 34439.8465 -155518.1173 298.6802 -189957.9638 -155418.3622 298.4348 -231.6003 -196.9973 562845.8254 -2.2972 -2.3095 PRESSURE: 4383000 -88.694 -141.785 52.497 -141.785 -81.2606 -110.507 52.4964 -110.507 -62.0383 GPRESSURE: 4383000 29.2495 -111.538 94.9182 -98.0944 -106.091 -156.528 -14.4274 -32.0812 -47.0201 PRESSAVG: 4383000 -14.2157 21.4795 -3.04594 21.4796 -7.93706 -6.16744 -3.04594 -6.16745 38.9351 GPRESSAVG: 4383000 -14.0597 21.4637 -3.60652 21.156 -8.05212 -6.42963 -3.04455 -6.50153 38.8624 TIMING: 4383000 CPU: 11428.9, 0.00257585/step Wall: 11428.9, 0.00257585/step, 4.01904 hours remaining, 211.574219 MB of memory in use. ENERGY: 4383000 615.6412 1766.4394 1760.7760 109.2078 -212374.0979 18214.6794 0.0000 0.0000 34599.6764 -155307.6777 300.0663 -189907.3541 -155212.0435 298.8251 -77.3310 -41.2873 560387.9652 5.5941 5.5835 PRESSURE: 4384000 -83.9924 189.824 130.989 189.826 -291.402 6.68496 130.989 6.68624 -449.159 GPRESSURE: 4384000 -76.5503 151.955 133.086 259.259 -212.302 38.7964 160.495 -2.24526 -426.497 PRESSAVG: 4384000 6.21974 28.9797 20.6887 28.9797 -48.789 -16.7219 20.6887 -16.7219 52.4308 GPRESSAVG: 4384000 5.78273 28.8909 20.9284 29.2232 -48.6739 -16.5214 20.692 -16.3156 52.6123 TIMING: 4384000 CPU: 11431.5, 0.00257316/step Wall: 11431.5, 0.00257316/step, 4.01414 hours remaining, 211.574219 MB of memory in use. ENERGY: 4384000 613.9973 1715.5814 1741.6758 114.6061 -212059.4538 17860.7398 0.0000 0.0000 34757.7435 -155255.1099 301.4372 -190012.8534 -155169.2142 299.2973 -274.8511 -238.4497 563769.6177 3.2872 3.2404 LDB: ============= START OF LOAD BALANCING ============== 11435.5 LDB: ============== END OF LOAD BALANCING =============== 11435.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11435.5 LDB: ============= START OF LOAD BALANCING ============== 11435.8 LDB: Largest compute 5841 load 0.022172 is 18.6% of average load 0.119158 LDB: Average compute 0.001341 is 1.1% of average load 0.119158 LDB: TIME 11435.8 LOAD: AVG 0.119158 MAX 0.162209 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 11435.8 LOAD: AVG 0.119158 MAX 0.162209 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: TIME 11435.8 LOAD: AVG 0.119158 MAX 0.162209 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11435.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11435.8 WRITING VELOCITIES TO RESTART FILE AT STEP 4385000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4385000 WRITING COORDINATES TO RESTART FILE AT STEP 4385000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4385000 174.437 29.4361 12.078 29.4358 -39.7607 201.304 12.0782 201.305 -70.8559 GPRESSURE: 4385000 187.25 13.1794 41.8937 82.3819 -7.00233 184.556 -3.79441 293.54 -20.4971 PRESSAVG: 4385000 1.04598 25.4151 -22.413 25.4151 17.6268 -17.0389 -22.4131 -17.0388 -7.79446 GPRESSAVG: 4385000 1.21909 25.2422 -22.8196 25.6277 17.2875 -16.9235 -21.7093 -17.2385 -7.66752 TIMING: 4385000 CPU: 11434.1, 0.0026002/step Wall: 11434.1, 0.0026002/step, 4.05559 hours remaining, 210.792969 MB of memory in use. ENERGY: 4385000 610.9776 1835.9841 1717.5523 85.2764 -212544.8442 18305.1451 0.0000 0.0000 34351.2225 -155638.6863 297.9116 -189989.9088 -155542.2932 298.8773 21.2736 53.2501 562197.2799 3.6261 3.6130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4385000 PRESSURE: 4386000 -47.4165 172.495 -65.199 172.496 -117.961 94.3959 -65.1989 94.3957 -32.4457 GPRESSURE: 4386000 -97.0519 170.221 -75.6646 221.934 -39.1201 22.8086 -5.24414 108.716 46.6151 PRESSAVG: 4386000 -1.11592 -9.42263 16.3169 -9.42265 8.86619 25.1898 16.3169 25.1898 -2.81177 GPRESSAVG: 4386000 -1.52838 -9.42326 16.8493 -9.56341 9.11244 25.0214 15.6438 24.8852 -2.97656 TIMING: 4386000 CPU: 11436.7, 0.00256096/step Wall: 11436.7, 0.00256096/step, 3.99368 hours remaining, 210.792969 MB of memory in use. ENERGY: 4386000 608.0847 1796.8678 1715.8295 110.6107 -212276.8809 18102.6193 0.0000 0.0000 34367.2232 -155575.6458 298.0504 -189942.8690 -155484.5219 297.8848 -65.9411 -29.8523 561138.9172 1.6462 1.5358 PRESSURE: 4387000 -8.34089 149.068 57.3086 149.069 -86.5199 173.051 57.3076 173.049 -80.4448 GPRESSURE: 4387000 3.31859 187.485 87.8934 142.512 -102.68 172.753 42.4587 149.297 17.9756 PRESSAVG: 4387000 8.5514 1.28217 11.8594 1.28219 -24.0879 16.838 11.8594 16.838 24.0359 GPRESSAVG: 4387000 8.65402 1.87971 11.9706 1.38551 -24.1816 16.9843 12.1285 16.8625 23.9499 TIMING: 4387000 CPU: 11439.2, 0.0025642/step Wall: 11439.2, 0.0025642/step, 3.99802 hours remaining, 210.792969 MB of memory in use. ENERGY: 4387000 574.8455 1768.6960 1727.5987 113.7760 -212679.6902 18336.6871 0.0000 0.0000 34416.9140 -155741.1729 298.4813 -190158.0868 -155647.9084 298.1821 -58.4352 -27.1285 562193.0913 2.8331 2.8075 PRESSURE: 4388000 208.81 38.9409 -47.532 38.9409 -95.8199 -76.3937 -47.5321 -76.3935 73.8481 GPRESSURE: 4388000 242.083 111.645 -47.8034 -4.10628 -1.33915 -124.555 38.8094 -76.7183 46.0608 PRESSAVG: 4388000 -5.78117 7.20194 5.65569 7.20192 -10.9917 -1.20957 5.65566 -1.2096 10.56 GPRESSAVG: 4388000 -5.82255 6.76103 5.08529 7.09423 -11.1202 -1.55498 5.85294 -1.25483 10.7599 TIMING: 4388000 CPU: 11441.8, 0.0025633/step Wall: 11441.8, 0.0025633/step, 3.9959 hours remaining, 210.792969 MB of memory in use. ENERGY: 4388000 624.7905 1810.2921 1707.2672 97.9243 -212492.3785 18369.2376 0.0000 0.0000 34277.8830 -155604.9838 297.2756 -189882.8669 -155518.7201 298.2453 62.2794 95.6017 562616.7413 -2.0709 -2.0610 LDB: ============= START OF LOAD BALANCING ============== 11445.8 LDB: ============== END OF LOAD BALANCING =============== 11445.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11445.8 LDB: ============= START OF LOAD BALANCING ============== 11446.1 LDB: Largest compute 5841 load 0.022690 is 19.0% of average load 0.119173 LDB: Average compute 0.001337 is 1.1% of average load 0.119173 LDB: TIME 11446.1 LOAD: AVG 0.119173 MAX 0.161275 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 11446.1 LOAD: AVG 0.119173 MAX 0.161275 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 11446.1 LOAD: AVG 0.119173 MAX 0.161275 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11446.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11446.1 PRESSURE: 4389000 -11.0365 -77.7159 45.104 -77.7159 -100.005 -13.6471 45.1056 -13.647 135.297 GPRESSURE: 4389000 23.0407 -117.948 -30.2172 -70.5564 -42.6387 0.266111 47.1918 52.5144 150.924 PRESSAVG: 4389000 -1.8736 -0.810975 21.5657 -0.810973 49.7288 25.1149 21.5657 25.1149 -29.3565 GPRESSAVG: 4389000 -1.96707 -0.84216 21.1975 -0.7501 49.9408 25.3356 21.4791 24.9906 -29.3491 TIMING: 4389000 CPU: 11444.4, 0.00257966/step Wall: 11444.4, 0.00257966/step, 4.02069 hours remaining, 211.585938 MB of memory in use. ENERGY: 4389000 605.6618 1737.3192 1744.8305 97.1800 -212419.4612 18298.4756 0.0000 0.0000 34371.0560 -155564.9383 298.0836 -189935.9942 -155473.3967 298.6509 8.0852 43.7754 560066.3972 6.1662 6.2082 PRESSURE: 4390000 -278.505 80.4176 101.33 80.4177 -97.0729 105.154 101.332 105.154 -13.5211 GPRESSURE: 4390000 -282.465 99.6419 84.9729 77.569 -31.5564 62.1555 95.3395 157.908 31.4942 PRESSAVG: 4390000 -15.6134 -20.2988 23.9146 -20.2988 -56.5468 14.3201 23.9146 14.32 77.8644 GPRESSAVG: 4390000 -15.7249 -20.1078 24.5109 -20.1776 -56.5343 14.1064 24.0878 14.3878 77.7935 TIMING: 4390000 CPU: 11446.9, 0.00256972/step Wall: 11446.9, 0.00256972/step, 4.00449 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: 4390000 569.8817 1761.7741 1727.5766 96.2073 -212247.1020 17908.0411 0.0000 0.0000 34332.9638 -155850.6573 297.7533 -190183.6211 -155754.6516 298.3272 -129.6998 -94.1756 560777.5721 1.9014 1.8448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4390000 WRITING COORDINATES TO DCD FILE MD.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 6.02266 -12.2514 -175.047 -12.2517 -54.7126 22.4198 -175.046 22.4195 150.108 GPRESSURE: 4391000 37.4588 -8.06122 -165.444 -62.7588 -36.2014 -58.58 -155.605 97.2016 196.718 PRESSAVG: 4391000 16.5747 -25.0262 -29.2108 -25.0262 17.5979 22.0012 -29.2108 22.0012 -16.4191 GPRESSAVG: 4391000 16.6512 -25.3807 -29.3685 -24.9102 17.5262 22.3299 -29.192 21.5275 -16.4586 TIMING: 4391000 CPU: 11449.6, 0.00264189/step Wall: 11449.6, 0.00264189/step, 4.11621 hours remaining, 211.710938 MB of memory in use. ENERGY: 4391000 623.2038 1719.5672 1741.3404 105.4559 -212788.8365 18377.0169 0.0000 0.0000 34492.8651 -155729.3870 299.1400 -190222.2522 -155634.5590 298.1838 33.8060 65.9917 561829.5782 5.9178 5.9063 PRESSURE: 4392000 -83.9975 -142.764 -7.45241 -142.764 -135.367 52.6532 -7.45351 52.655 -104.454 GPRESSURE: 4392000 -87.6359 -169.333 18.3929 -242.618 -57.2906 67.2551 25.6043 90.6707 -78.9487 PRESSAVG: 4392000 -10.617 6.22153 -10.2664 6.22151 14.1238 -20.2954 -10.2664 -20.2954 -2.8128 GPRESSAVG: 4392000 -10.4249 6.33088 -10.616 6.12945 14.0545 -19.9376 -9.58388 -19.8134 -3.00628 TIMING: 4392000 CPU: 11452.1, 0.00257369/step Wall: 11452.1, 0.00257369/step, 4.00923 hours remaining, 211.710938 MB of memory in use. ENERGY: 4392000 608.4553 1784.9817 1711.6550 103.9497 -212110.3092 18060.2080 0.0000 0.0000 34617.4579 -155223.6017 300.2205 -189841.0596 -155127.5841 299.1513 -107.9394 -74.6251 563762.6450 0.2313 0.2078 LDB: ============= START OF LOAD BALANCING ============== 11456.2 LDB: ============== END OF LOAD BALANCING =============== 11456.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11456.2 LDB: ============= START OF LOAD BALANCING ============== 11456.4 LDB: Largest compute 5839 load 0.021800 is 18.3% of average load 0.119235 LDB: Average compute 0.001335 is 1.1% of average load 0.119235 LDB: TIME 11456.4 LOAD: AVG 0.119235 MAX 0.160884 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.895 MB LDB: TIME 11456.4 LOAD: AVG 0.119235 MAX 0.160884 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: TIME 11456.4 LOAD: AVG 0.119235 MAX 0.160884 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.898 MB LDB: ============== END OF LOAD BALANCING =============== 11456.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11456.5 PRESSURE: 4393000 -36.6203 61.9875 62.1978 61.9866 -25.0654 34.7118 62.1972 34.7131 -89.3328 GPRESSURE: 4393000 28.0199 31.0921 58.7971 28.6545 18.67 3.27768 9.28014 -19.6458 -90.7931 PRESSAVG: 4393000 -1.76548 18.0087 49.3205 18.0087 7.30462 9.88218 49.3205 9.88225 -24.787 GPRESSAVG: 4393000 -1.77697 18.1171 49.41 17.8178 7.60135 9.53578 48.9116 9.81299 -25.041 TIMING: 4393000 CPU: 11454.7, 0.00259258/step Wall: 11454.7, 0.00259258/step, 4.03795 hours remaining, 211.515625 MB of memory in use. ENERGY: 4393000 572.4919 1782.4658 1753.9044 112.2873 -211925.2313 18194.6260 0.0000 0.0000 34177.5063 -155331.9496 296.4051 -189509.4559 -155241.8189 299.1008 -50.3395 -14.7011 562839.3425 -6.4160 -6.4055 PRESSURE: 4394000 269.215 87.9544 59.4655 87.9547 -58.8275 -115.506 59.4654 -115.506 -6.64619 GPRESSURE: 4394000 297.859 31.2821 89.1275 90.417 -70.6513 -150.072 20.1368 -59.2431 87.4957 PRESSAVG: 4394000 8.79425 12.9513 20.4166 12.9513 6.24503 -15.1683 20.4166 -15.1682 5.51112 GPRESSAVG: 4394000 8.53415 12.8052 20.5797 12.9278 6.14053 -14.8121 20.6693 -15.5851 5.81676 TIMING: 4394000 CPU: 11457.3, 0.00257154/step Wall: 11457.3, 0.00257154/step, 4.00446 hours remaining, 211.718750 MB of memory in use. ENERGY: 4394000 556.5688 1804.2589 1733.5003 100.2428 -212611.1111 18335.8392 0.0000 0.0000 34463.8779 -155616.8232 298.8886 -190080.7011 -155527.2295 298.8965 67.9137 104.9010 561153.7284 6.8501 6.8305 PRESSURE: 4395000 -15.3175 43.7844 27.2806 43.7834 214.267 -82.4638 27.2796 -82.4632 303.573 GPRESSURE: 4395000 53.1128 150.165 94.1971 46.9583 218.471 -93.2508 -28.2476 -86.5658 320.748 PRESSAVG: 4395000 -8.16262 0.25292 16.4954 0.252896 -14.6656 19.5089 16.4954 19.5089 30.1144 GPRESSAVG: 4395000 -7.92038 0.383636 16.1948 0.453576 -14.8157 18.9247 16.3511 20.1637 29.8637 TIMING: 4395000 CPU: 11459.9, 0.0025682/step Wall: 11459.9, 0.0025682/step, 3.99855 hours remaining, 211.718750 MB of memory in use. ENERGY: 4395000 619.9810 1804.7922 1745.9539 98.5173 -212709.7288 18476.0684 0.0000 0.0000 34207.0202 -155757.3959 296.6610 -189964.4161 -155671.8227 298.1389 167.5074 197.4439 560883.4183 2.4287 2.3759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4395000 WRITING COORDINATES TO DCD FILE MD.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 241.651 164.467 188.498 164.467 27.7434 202.794 188.498 202.795 113.754 GPRESSURE: 4396000 287.332 148.017 209.497 215.684 38.813 239.963 179.784 143.085 152.189 PRESSAVG: 4396000 -18.5446 8.01247 8.3495 8.01248 19.0991 -15.487 8.34948 -15.487 15.8609 GPRESSAVG: 4396000 -18.8083 7.56286 8.44329 8.18663 19.211 -15.2795 8.43151 -15.7533 16.0283 TIMING: 4396000 CPU: 11462.5, 0.00262536/step Wall: 11462.5, 0.00262536/step, 4.08681 hours remaining, 211.843750 MB of memory in use. ENERGY: 4396000 585.4833 1750.5203 1759.0479 100.6478 -212330.3040 18419.1551 0.0000 0.0000 34223.0838 -155492.3658 296.8003 -189715.4496 -155402.3787 298.5082 127.7164 159.4449 561229.4439 5.4718 5.4770 LDB: ============= START OF LOAD BALANCING ============== 11466.5 LDB: ============== END OF LOAD BALANCING =============== 11466.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11466.5 LDB: ============= START OF LOAD BALANCING ============== 11466.8 LDB: Largest compute 5841 load 0.021275 is 17.8% of average load 0.119188 LDB: Average compute 0.001329 is 1.1% of average load 0.119188 LDB: TIME 11466.8 LOAD: AVG 0.119188 MAX 0.161307 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.055 MB LDB: TIME 11466.8 LOAD: AVG 0.119188 MAX 0.161307 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: TIME 11466.8 LOAD: AVG 0.119188 MAX 0.161307 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: ============== END OF LOAD BALANCING =============== 11466.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11466.8 PRESSURE: 4397000 143.16 -150.056 43.9344 -150.057 -133.393 -44.7541 43.9355 -44.7528 -57.5326 GPRESSURE: 4397000 187.032 -204.312 81.5872 -84.4175 -124.694 -2.00375 33.9975 42.5905 -15.915 PRESSAVG: 4397000 -14.0905 0.199013 -13.0178 0.199011 8.16621 10.7399 -13.0177 10.7399 7.93209 GPRESSAVG: 4397000 -14.2758 0.761913 -13.0501 0.287645 8.22976 10.7922 -12.8068 10.7729 7.95729 TIMING: 4397000 CPU: 11465.1, 0.00258585/step Wall: 11465.1, 0.00258585/step, 4.02458 hours remaining, 210.800781 MB of memory in use. ENERGY: 4397000 587.0115 1738.6871 1712.0131 101.3915 -211821.0294 18002.7470 0.0000 0.0000 34436.2464 -155242.9328 298.6490 -189679.1792 -155147.3541 299.3701 -15.9220 15.4742 561422.2152 0.6693 0.6371 PRESSURE: 4398000 -135.159 87.8077 20.7657 87.8078 103.801 -21.9331 20.7655 -21.9333 -121.492 GPRESSURE: 4398000 -91.3666 195.712 9.31612 57.7071 83.9289 -117.547 38.0375 -15.1274 -39.2857 PRESSAVG: 4398000 -16.755 24.5116 6.17081 24.5116 6.34559 28.0986 6.17082 28.0986 10.0726 GPRESSAVG: 4398000 -16.7704 24.3862 6.27773 24.3487 6.1772 28.0668 6.25284 28.1101 10.2399 TIMING: 4398000 CPU: 11467.6, 0.00255479/step Wall: 11467.6, 0.00255479/step, 3.97553 hours remaining, 210.800781 MB of memory in use. ENERGY: 4398000 598.1327 1815.2924 1733.5418 100.1604 -212368.2847 18236.5583 0.0000 0.0000 34464.8568 -155419.7423 298.8971 -189884.5992 -155327.5522 299.2954 -50.9502 -15.5744 561412.1549 -0.1123 -0.1177 PRESSURE: 4399000 26.1316 -111.625 -15.4525 -111.625 17.4763 104.819 -15.4528 104.819 218.905 GPRESSURE: 4399000 60.2571 -119.605 -21.9694 -109.726 51.0369 122.22 11.5701 162.424 244.017 PRESSAVG: 4399000 -29.7362 1.02178 -13.8868 1.02176 32.3626 -12.9139 -13.8868 -12.9139 3.26141 GPRESSAVG: 4399000 -29.5616 0.944664 -14.0824 1.19783 32.0899 -13.0654 -14.0658 -12.9015 3.09888 TIMING: 4399000 CPU: 11470.2, 0.00256654/step Wall: 11470.2, 0.00256654/step, 3.99311 hours remaining, 210.800781 MB of memory in use. ENERGY: 4399000 579.6079 1738.0677 1703.2463 104.5866 -212237.8377 18215.1669 0.0000 0.0000 34495.2218 -155401.9405 299.1605 -189897.1623 -155303.4963 298.9200 87.5045 118.4371 559766.0191 1.9626 1.8757 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 4400000 444.205 -54.908 164.545 -54.9084 -2.94407 -43.4717 164.544 -43.4703 322.086 GPRESSURE: 4400000 522.921 14.8542 116.641 -13.3807 14.1903 28.8861 138.53 -51.5778 322.575 PRESSAVG: 4400000 4.82076 7.03794 16.0261 7.03795 -2.18743 -1.57171 16.0261 -1.57171 7.06493 GPRESSAVG: 4400000 4.88789 6.91623 16.275 6.99121 -2.06445 -1.50381 16.042 -1.76549 6.84029 TIMING: 4400000 CPU: 11472.8, 0.00258344/step Wall: 11472.8, 0.00258344/step, 4.01869 hours remaining, 210.800781 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: 4400000 616.0753 1754.7889 1757.8861 102.8319 -212663.0493 18665.1316 0.0000 0.0000 34371.1793 -155395.1564 298.0847 -189766.3356 -155299.7259 299.0325 254.4488 286.5620 561160.8410 3.2328 3.2212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400000 LDB: ============= START OF LOAD BALANCING ============== 11476.8 LDB: ============== END OF LOAD BALANCING =============== 11476.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11476.8 LDB: ============= START OF LOAD BALANCING ============== 11477.1 LDB: Largest compute 5841 load 0.020870 is 17.5% of average load 0.119191 LDB: Average compute 0.001328 is 1.1% of average load 0.119191 LDB: TIME 11477.1 LOAD: AVG 0.119191 MAX 0.161819 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.117 MB LDB: TIME 11477.1 LOAD: AVG 0.119191 MAX 0.161819 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.117 MB LDB: TIME 11477.1 LOAD: AVG 0.119191 MAX 0.161819 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.117 MB LDB: ============== END OF LOAD BALANCING =============== 11477.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11477.1 PRESSURE: 4401000 -207.326 95.0461 77.3295 95.0451 68.5907 121.368 77.33 121.37 -182.679 GPRESSURE: 4401000 -177.132 103.312 137.563 99.2771 43.4633 103.291 100.893 49.6797 -90.289 PRESSAVG: 4401000 14.5069 -1.15801 10.8652 -1.158 -16.8767 13.0991 10.8652 13.0991 -3.93153 GPRESSAVG: 4401000 14.6031 -0.962814 10.8817 -0.950299 -17.0797 13.3224 11.0866 12.94 -3.82647 TIMING: 4401000 CPU: 11475.4, 0.00259406/step Wall: 11475.4, 0.00259406/step, 4.03448 hours remaining, 211.828125 MB of memory in use. ENERGY: 4401000 592.7533 1764.9250 1702.0780 93.3896 -211965.8173 18106.7168 0.0000 0.0000 34686.1731 -155019.7815 300.8165 -189705.9546 -154928.3919 299.2895 -107.1382 -74.6525 562532.0592 -2.1005 -2.1010 PRESSURE: 4402000 -115.068 -227.346 6.60495 -227.345 -104.461 -61.1537 6.60538 -61.1545 -130.962 GPRESSURE: 4402000 -87.4102 -223.229 21.6962 -116.449 -89.0885 -38.2196 -5.89577 65.7167 -58.4651 PRESSAVG: 4402000 16.8477 -32.8085 10.4125 -32.8085 18.3019 -18.1929 10.4125 -18.1929 -37.4956 GPRESSAVG: 4402000 16.7605 -32.8336 10.2445 -32.9133 18.3473 -18.0496 10.3853 -17.6568 -37.3693 TIMING: 4402000 CPU: 11478, 0.00256701/step Wall: 11478, 0.00256701/step, 3.99171 hours remaining, 212.031250 MB of memory in use. ENERGY: 4402000 585.2177 1732.6837 1728.5267 101.3236 -212019.6459 18064.9148 0.0000 0.0000 34490.0636 -155316.9156 299.1157 -189806.9792 -155218.1956 299.6830 -116.8305 -78.3212 563110.0510 -0.7820 -0.7538 PRESSURE: 4403000 84.1626 102.448 -153.571 102.449 -177.835 23.31 -153.571 23.3077 -416.816 GPRESSURE: 4403000 79.2714 40.62 -98.1217 161.384 -111.437 59.2104 -103.363 -56.3458 -377.62 PRESSAVG: 4403000 7.40788 21.3962 6.66039 21.3962 31.4158 -6.91667 6.66039 -6.91662 -0.2519 GPRESSAVG: 4403000 7.442 20.7459 6.90102 21.9407 31.5203 -6.76021 6.92838 -7.27966 -0.223949 TIMING: 4403000 CPU: 11480.5, 0.00256434/step Wall: 11480.5, 0.00256434/step, 3.98683 hours remaining, 212.031250 MB of memory in use. ENERGY: 4403000 629.5919 1805.8304 1726.7330 100.0938 -212303.7943 18061.4506 0.0000 0.0000 34689.5632 -155290.5313 300.8459 -189980.0946 -155198.2534 299.8762 -170.1626 -136.5953 561804.2646 12.8572 12.9128 PRESSURE: 4404000 123.127 -7.71608 78.6352 -7.71708 -199.88 -42.3486 78.6339 -42.3483 -94.1583 GPRESSURE: 4404000 165.808 -21.9264 -5.99679 27.4486 -123.78 45.4733 -15.5084 20.6558 -106.7 PRESSAVG: 4404000 8.36904 25.7414 -0.0724681 25.7415 -25.6906 -7.65345 -0.0724558 -7.65343 18.5034 GPRESSAVG: 4404000 8.59066 26.1996 -0.135463 25.1155 -25.6563 -7.81928 -0.562799 -6.92756 18.3272 TIMING: 4404000 CPU: 11483.1, 0.00257337/step Wall: 11483.1, 0.00257337/step, 4.00016 hours remaining, 212.031250 MB of memory in use. ENERGY: 4404000 590.3270 1726.1390 1723.7606 99.6225 -212457.0982 18338.8193 0.0000 0.0000 34439.4748 -155538.9551 298.6770 -189978.4299 -155436.4100 298.7890 -56.9707 -21.5571 562843.6783 0.3939 0.4205 LDB: ============= START OF LOAD BALANCING ============== 11487.1 LDB: ============== END OF LOAD BALANCING =============== 11487.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11487.1 LDB: ============= START OF LOAD BALANCING ============== 11487.4 LDB: Largest compute 5841 load 0.021837 is 18.3% of average load 0.119162 LDB: Average compute 0.001332 is 1.1% of average load 0.119162 LDB: TIME 11487.4 LOAD: AVG 0.119162 MAX 0.160796 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.629 MB LDB: TIME 11487.4 LOAD: AVG 0.119162 MAX 0.160796 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: TIME 11487.4 LOAD: AVG 0.119162 MAX 0.160796 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11487.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11487.4 PRESSURE: 4405000 -57.5442 -138.65 -0.0889147 -138.65 -132.352 -118.187 -0.0887284 -118.187 -332.328 GPRESSURE: 4405000 -105.206 -135.928 -28.7308 -67.2362 -39.7356 -43.28 38.231 -146.904 -294.123 PRESSAVG: 4405000 -14.7944 7.99413 23.8225 7.9941 5.32447 -43.808 23.8225 -43.808 14.8728 GPRESSAVG: 4405000 -14.5698 8.05983 23.6372 8.1907 5.30981 -43.8058 24.1874 -44.3276 14.7536 TIMING: 4405000 CPU: 11485.7, 0.00258551/step Wall: 11485.7, 0.00258551/step, 4.01832 hours remaining, 211.316406 MB of memory in use. ENERGY: 4405000 628.8210 1757.2465 1712.2937 100.2950 -212328.4667 18112.7125 0.0000 0.0000 34582.0545 -155435.0437 299.9135 -190017.0982 -155347.0158 298.7364 -174.0748 -146.3549 562558.7565 1.8010 1.8312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4405000 WRITING COORDINATES TO DCD FILE MD.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 -151.269 -32.1025 -78.8921 -32.1021 -73.2572 9.6544 -78.8927 9.65357 165.476 GPRESSURE: 4406000 -206.835 -89.6915 -58.9166 81.6375 10.703 2.08272 -86.6823 -35.9624 221.699 PRESSAVG: 4406000 -24.8848 -25.1067 12.4844 -25.1067 -24.4753 -3.83106 12.4843 -3.83111 53.5465 GPRESSAVG: 4406000 -24.7875 -24.7523 12.3915 -25.1014 -24.7826 -3.94328 12.5465 -3.96723 53.6368 TIMING: 4406000 CPU: 11488.3, 0.00262681/step Wall: 11488.3, 0.00262681/step, 4.08178 hours remaining, 211.519531 MB of memory in use. ENERGY: 4406000 605.6608 1787.4889 1740.1303 112.0795 -212742.0354 18432.6875 0.0000 0.0000 34521.7929 -155542.1955 299.3909 -190063.9884 -155447.5673 298.6961 -19.6834 8.5226 562213.6833 1.3955 1.3556 PRESSURE: 4407000 -57.6535 171.575 -83.7554 171.573 -112.202 -83.0928 -83.7557 -83.0914 -173.194 GPRESSURE: 4407000 -33.5116 190.51 -35.5528 71.3558 -46.773 -80.7965 -177.198 39.598 -186.898 PRESSAVG: 4407000 -8.18886 29.4448 -22.9861 29.4448 14.1665 13.374 -22.9861 13.374 -1.62908 GPRESSAVG: 4407000 -8.34207 28.9587 -22.5883 29.4743 14.0479 13.1731 -23.3551 13.3687 -1.55652 TIMING: 4407000 CPU: 11490.9, 0.00256822/step Wall: 11490.9, 0.00256822/step, 3.99002 hours remaining, 211.519531 MB of memory in use. ENERGY: 4407000 626.7402 1783.1097 1726.7122 102.5708 -212510.5482 18175.0488 0.0000 0.0000 34429.7799 -155666.5866 298.5929 -190096.3665 -155571.3877 298.2144 -114.3498 -89.0607 561579.7290 1.4495 1.3831 PRESSURE: 4408000 78.1291 30.0528 -120.102 30.0511 118.585 162.297 -120.102 162.296 137.163 GPRESSURE: 4408000 165.151 13.4376 -181.344 45.2268 63.4796 201.035 -139.85 107.988 201.292 PRESSAVG: 4408000 -29.061 18.5739 18.2535 18.5739 14.7942 22.2142 18.2535 22.2142 34.6396 GPRESSAVG: 4408000 -29.1331 18.9352 18.1995 18.569 14.5519 22.4023 18.4529 22.0828 34.8612 TIMING: 4408000 CPU: 11493.4, 0.00256119/step Wall: 11493.4, 0.00256119/step, 3.97838 hours remaining, 211.519531 MB of memory in use. ENERGY: 4408000 608.1359 1737.0679 1760.3665 107.7925 -212429.9835 18378.2003 0.0000 0.0000 34590.8874 -155247.5329 299.9901 -189838.4202 -155150.3290 299.5774 111.2925 143.3074 561600.0336 6.7909 6.7600 LDB: ============= START OF LOAD BALANCING ============== 11497.5 LDB: ============== END OF LOAD BALANCING =============== 11497.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11497.5 LDB: ============= START OF LOAD BALANCING ============== 11497.7 LDB: Largest compute 5841 load 0.021736 is 18.2% of average load 0.119121 LDB: Average compute 0.001334 is 1.1% of average load 0.119121 LDB: TIME 11497.7 LOAD: AVG 0.119121 MAX 0.160083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.906 MB LDB: TIME 11497.7 LOAD: AVG 0.119121 MAX 0.160083 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.906 MB LDB: TIME 11497.7 LOAD: AVG 0.119121 MAX 0.160083 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.906 MB LDB: ============== END OF LOAD BALANCING =============== 11497.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11497.7 PRESSURE: 4409000 127.156 56.9362 84.7184 56.9357 -98.7384 -13.5731 84.7181 -13.5731 -157.668 GPRESSURE: 4409000 119.018 59.1502 85.1333 26.4232 -21.6635 -29.6796 127.643 2.55324 -119.146 PRESSAVG: 4409000 -10.6161 -8.87659 12.7396 -8.87655 21.5048 -6.51671 12.7396 -6.51676 -11.1661 GPRESSAVG: 4409000 -10.4611 -8.9333 12.5656 -8.85301 21.5555 -6.85347 12.7689 -6.10705 -11.2193 TIMING: 4409000 CPU: 11496, 0.00257579/step Wall: 11496, 0.00257579/step, 4.00034 hours remaining, 210.746094 MB of memory in use. ENERGY: 4409000 603.4715 1779.9320 1718.2992 101.9368 -212543.1626 18238.8376 0.0000 0.0000 34655.8039 -155444.8815 300.5531 -190100.6854 -155352.3746 299.4602 -43.0836 -7.2637 561224.3769 -0.0925 -0.0416 PRESSURE: 4410000 31.8622 -90.8825 69.6202 -90.8828 -445.054 27.451 69.6203 27.453 -2.92839 GPRESSURE: 4410000 57.6454 -38.6268 60.8848 -92.9961 -399.462 58.5919 71.5323 -65.4283 28.1922 PRESSAVG: 4410000 20.1527 -6.64847 -17.0645 -6.64844 9.62063 14.2085 -17.0645 14.2085 -29.9143 GPRESSAVG: 4410000 20.1222 -6.6988 -16.747 -6.38772 9.60326 14.5553 -16.9173 13.871 -30.1286 TIMING: 4410000 CPU: 11498.6, 0.00256252/step Wall: 11498.6, 0.00256252/step, 3.97903 hours remaining, 210.945312 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: 4410000 599.5108 1822.3500 1730.5347 101.7662 -211965.0660 17924.3055 0.0000 0.0000 34600.8647 -155185.7342 300.0766 -189786.5989 -155090.9718 299.7388 -138.7068 -104.5414 561445.7058 -0.0470 -0.1344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4410000 WRITING COORDINATES TO DCD FILE MD.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 -212.025 -83.2308 -75.6614 -83.2311 -79.581 -30.3602 -75.6608 -30.3604 -228.205 GPRESSURE: 4411000 -194.6 -40.1267 -35.3681 -114.822 -49.3985 -8.59583 -73.7827 -53.2636 -180.113 PRESSAVG: 4411000 31.1541 -9.54159 -4.03052 -9.54156 13.455 -16.1256 -4.03054 -16.1256 -30.6362 GPRESSAVG: 4411000 31.2305 -9.16427 -4.2551 -9.866 13.5718 -16.1972 -4.29393 -16.0272 -30.5456 TIMING: 4411000 CPU: 11501.2, 0.00260843/step Wall: 11501.2, 0.00260843/step, 4.04959 hours remaining, 211.074219 MB of memory in use. ENERGY: 4411000 605.3694 1738.6504 1730.0070 104.6223 -212174.1122 17973.7774 0.0000 0.0000 34622.1763 -155399.5094 300.2615 -190021.6857 -155307.7355 299.8800 -173.2706 -141.3705 563231.7248 4.6576 4.7522 PRESSURE: 4412000 -143.434 -153.612 -18.7738 -153.611 -154.201 -93.5012 -18.775 -93.501 210.979 GPRESSURE: 4412000 -102.483 -101.055 12.7869 -203.737 -70.4379 -31.9796 -26.3963 -15.0943 189.881 PRESSAVG: 4412000 -26.3605 -15.1089 17.4516 -15.1089 -4.17502 3.99004 17.4516 3.99001 30.9582 GPRESSAVG: 4412000 -26.4431 -15.4618 17.245 -14.6539 -4.13872 4.03225 17.8226 3.56586 31.02 TIMING: 4412000 CPU: 11503.7, 0.00255554/step Wall: 11503.7, 0.00255554/step, 3.96677 hours remaining, 211.074219 MB of memory in use. ENERGY: 4412000 576.5363 1829.9773 1737.8725 124.8543 -212307.3691 18166.3947 0.0000 0.0000 34502.7227 -155369.0112 299.2255 -189871.7339 -155277.4408 298.7035 -28.8851 5.6535 561328.8492 0.1409 0.1461 LDB: ============= START OF LOAD BALANCING ============== 11507.8 LDB: ============== END OF LOAD BALANCING =============== 11507.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11507.8 LDB: ============= START OF LOAD BALANCING ============== 11508 LDB: Largest compute 5841 load 0.021268 is 17.9% of average load 0.119139 LDB: Average compute 0.001333 is 1.1% of average load 0.119139 LDB: TIME 11508 LOAD: AVG 0.119139 MAX 0.161443 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.875 MB LDB: TIME 11508 LOAD: AVG 0.119139 MAX 0.161443 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: TIME 11508 LOAD: AVG 0.119139 MAX 0.161443 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11508 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11508 PRESSURE: 4413000 69.9722 -38.749 -21.5213 -38.7484 -248.818 187.415 -21.5206 187.415 111.608 GPRESSURE: 4413000 111.779 -63.6748 -57.9829 -81.8292 -229.482 163.474 34.3016 242.509 131.613 PRESSAVG: 4413000 -34.7329 -7.11918 -18.2264 -7.11919 2.22196 -0.886849 -18.2264 -0.886838 28.9722 GPRESSAVG: 4413000 -34.4261 -6.79777 -18.0995 -7.76574 2.26319 -0.64903 -18.2325 -0.626346 28.947 TIMING: 4413000 CPU: 11506.3, 0.00256804/step Wall: 11506.3, 0.00256804/step, 3.98546 hours remaining, 210.808594 MB of memory in use. ENERGY: 4413000 562.7223 1805.5192 1736.4101 94.3480 -212225.2506 18177.6130 0.0000 0.0000 34725.6291 -155123.0089 301.1587 -189848.6380 -155024.4418 299.1670 -22.4128 4.6367 562139.5027 -1.1796 -1.0720 PRESSURE: 4414000 -63.9298 -56.2619 -107.632 -56.2616 -8.89612 -16.2745 -107.633 -16.2724 -93.882 GPRESSURE: 4414000 -19.2272 -72.0072 -45.5986 -8.82975 80.6005 -72.6883 -84.5946 27.5985 -120.759 PRESSAVG: 4414000 -41.7051 26.5388 1.08451 26.5388 9.36135 18.0251 1.08455 18.0251 17.8746 GPRESSAVG: 4414000 -42.0301 26.2917 0.903772 26.6356 9.30525 17.8109 1.15142 18.2663 17.9708 TIMING: 4414000 CPU: 11508.9, 0.00256607/step Wall: 11508.9, 0.00256607/step, 3.98169 hours remaining, 210.808594 MB of memory in use. ENERGY: 4414000 630.3262 1744.0219 1736.6881 106.8968 -212308.7725 18149.5362 0.0000 0.0000 34683.0759 -155258.2274 300.7896 -189941.3033 -155167.0652 299.5512 -55.5693 -19.7953 559856.5333 -4.8230 -4.9180 PRESSURE: 4415000 -216.821 43.9198 56.8924 43.9205 -50.7825 -6.619 56.8917 -6.6177 93.5782 GPRESSURE: 4415000 -150.548 39.557 78.8581 58.1654 -45.8134 -45.4491 15.401 43.2312 119.42 PRESSAVG: 4415000 11.9376 0.104728 -2.96649 0.104733 -2.09627 -2.47517 -2.96649 -2.4752 -13.3294 GPRESSAVG: 4415000 11.9453 -0.350622 -2.71884 0.0146821 -2.01265 -2.78464 -2.96461 -2.26307 -13.4277 TIMING: 4415000 CPU: 11511.4, 0.00256056/step Wall: 11511.4, 0.00256056/step, 3.97242 hours remaining, 210.808594 MB of memory in use. ENERGY: 4415000 615.5261 1782.1980 1740.1906 94.5715 -212533.1871 18161.1665 0.0000 0.0000 34594.4674 -155545.0670 300.0212 -190139.5344 -155459.9171 299.0528 -58.0086 -25.6469 560553.1925 -1.1627 -1.1650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4415000 WRITING COORDINATES TO DCD FILE MD.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 13.6615 13.5128 -93.4606 13.5124 107.561 -109.172 -93.4595 -109.173 -209.78 GPRESSURE: 4416000 38.2636 -33.8454 -107.807 57.578 154.944 -25.0138 -46.5799 -163.871 -179.407 PRESSAVG: 4416000 -5.84385 -7.51759 7.45518 -7.51759 -17.2669 -13.5811 7.45519 -13.5811 28.2968 GPRESSAVG: 4416000 -5.84533 -7.47426 7.24712 -7.73549 -17.1161 -13.1388 7.57364 -14.031 28.2111 TIMING: 4416000 CPU: 11514.1, 0.00263218/step Wall: 11514.1, 0.00263218/step, 4.0828 hours remaining, 210.808594 MB of memory in use. ENERGY: 4416000 589.8282 1778.8199 1736.6587 96.1511 -212670.7524 18232.2485 0.0000 0.0000 34402.5106 -155834.5353 298.3564 -190237.0459 -155739.3839 299.1081 -29.5192 4.6001 560375.0295 1.7287 1.7499 LDB: ============= START OF LOAD BALANCING ============== 11518.1 LDB: ============== END OF LOAD BALANCING =============== 11518.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11518.1 LDB: ============= START OF LOAD BALANCING ============== 11518.4 LDB: Largest compute 5841 load 0.021871 is 18.3% of average load 0.119280 LDB: Average compute 0.001333 is 1.1% of average load 0.119280 LDB: TIME 11518.4 LOAD: AVG 0.11928 MAX 0.158292 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.004 MB LDB: TIME 11518.4 LOAD: AVG 0.11928 MAX 0.158292 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.211 MB LDB: TIME 11518.4 LOAD: AVG 0.11928 MAX 0.158292 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.211 MB LDB: ============== END OF LOAD BALANCING =============== 11518.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11518.4 PRESSURE: 4417000 -62.781 -32.0616 0.995262 -32.0613 129.83 13.2128 0.996039 13.212 159.829 GPRESSURE: 4417000 -13.2782 -62.4527 117.272 43.0161 206.079 61.574 -42.4882 -34.3548 137.478 PRESSAVG: 4417000 17.8328 22.1913 71.1203 22.1913 -6.91179 12.5306 71.1203 12.5306 17.4321 GPRESSAVG: 4417000 17.8005 22.268 71.1211 22.4585 -7.0687 12.3545 70.6389 12.4849 17.6599 TIMING: 4417000 CPU: 11516.6, 0.00257334/step Wall: 11516.6, 0.00257334/step, 3.99082 hours remaining, 211.773438 MB of memory in use. ENERGY: 4417000 576.0566 1830.5795 1723.9690 101.7545 -212401.4984 18392.7989 0.0000 0.0000 34225.5648 -155550.7751 296.8218 -189776.3399 -155457.3003 299.0626 75.6259 110.0930 562992.2276 9.4510 9.4639 PRESSURE: 4418000 30.0349 16.813 -29.9628 16.8132 17.8522 149.223 -29.9638 149.224 -63.6298 GPRESSURE: 4418000 59.6545 -4.77904 -131.874 71.139 34.0862 166.307 -0.281138 172.269 -9.76504 PRESSAVG: 4418000 -7.18486 -26.5308 -5.79985 -26.5308 13.3934 18.0356 -5.79979 18.0357 -6.93437 GPRESSAVG: 4418000 -6.79199 -26.446 -5.83357 -26.8063 13.3542 18.4009 -5.26569 18.187 -7.21678 TIMING: 4418000 CPU: 11519.2, 0.00256063/step Wall: 11519.2, 0.00256063/step, 3.97041 hours remaining, 211.773438 MB of memory in use. ENERGY: 4418000 608.9428 1748.9284 1715.2831 95.2004 -212400.7762 18181.8966 0.0000 0.0000 34527.1794 -155523.3455 299.4376 -190050.5248 -155438.4952 298.9104 -5.2476 27.9919 561105.8728 -0.2419 -0.2182 PRESSURE: 4419000 -245.266 19.7465 63.4803 19.7462 -107.168 -43.7193 63.4799 -43.7215 47.674 GPRESSURE: 4419000 -215.335 61.8632 -20.0312 12.0352 -51.739 -14.0706 104.463 2.30131 57.7389 PRESSAVG: 4419000 -15.0333 -11.2917 -20.5882 -11.2917 11.6794 23.5936 -20.5882 23.5936 4.53208 GPRESSAVG: 4419000 -15.0549 -11.1197 -20.6947 -11.2012 11.7805 23.053 -20.532 23.4582 4.5898 TIMING: 4419000 CPU: 11521.8, 0.00255568/step Wall: 11521.8, 0.00255568/step, 3.96201 hours remaining, 211.773438 MB of memory in use. ENERGY: 4419000 614.9608 1751.6424 1719.7769 108.1863 -212254.3151 18078.4133 0.0000 0.0000 34325.6104 -155655.7249 297.6895 -189981.3354 -155564.9291 299.0580 -101.5864 -69.7784 561968.4513 0.3928 0.4385 PRESSURE: 4420000 30.2123 -17.9562 -89.4788 -17.9534 -59.3533 12.7884 -89.4784 12.7882 -117.994 GPRESSURE: 4420000 122.066 -77.8508 -45.0064 22.4846 -73.1982 -8.90765 -91.332 -9.39168 -113.791 PRESSAVG: 4420000 17.9376 -11.1388 -37.3013 -11.1387 2.0102 10.1101 -37.3013 10.1101 -29.0138 GPRESSAVG: 4420000 18.0239 -11.4377 -37.693 -11.0047 1.98425 9.85955 -37.8168 9.62104 -29.0498 TIMING: 4420000 CPU: 11524.3, 0.00256372/step Wall: 11524.3, 0.00256372/step, 3.97376 hours remaining, 211.773438 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: 4420000 594.8294 1767.5357 1737.3405 92.3920 -211798.8730 18188.7671 0.0000 0.0000 34264.9312 -155153.0771 297.1633 -189418.0083 -155065.4664 299.2452 -49.0449 -21.6409 562403.6579 -3.0220 -3.0139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4420000 WRITING VELOCITIES TO RESTART FILE AT STEP 4420000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4420000 WRITING COORDINATES TO RESTART FILE AT STEP 4420000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 11528.4 LDB: ============== END OF LOAD BALANCING =============== 11528.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11528.4 LDB: ============= START OF LOAD BALANCING ============== 11528.7 LDB: Largest compute 5841 load 0.021917 is 18.4% of average load 0.119253 LDB: Average compute 0.001328 is 1.1% of average load 0.119253 LDB: TIME 11528.7 LOAD: AVG 0.119253 MAX 0.159134 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 11528.7 LOAD: AVG 0.119253 MAX 0.159134 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.578 MB LDB: TIME 11528.7 LOAD: AVG 0.119253 MAX 0.159134 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.578 MB LDB: ============== END OF LOAD BALANCING =============== 11528.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11528.7 PRESSURE: 4421000 -87.682 105.413 118.127 105.413 7.18521 29.3727 118.128 29.372 -118.189 GPRESSURE: 4421000 10.5297 158.449 83.0853 136.059 28.6174 45.3348 83.86 -25.2197 -125.171 PRESSAVG: 4421000 -3.46974 28.3771 20.0413 28.3771 -34.4599 21.7298 20.0414 21.7298 34.1928 GPRESSAVG: 4421000 -3.77681 28.6084 20.2336 28.1537 -34.3746 22.0149 20.1489 22.0709 34.4285 TIMING: 4421000 CPU: 11527, 0.00264967/step Wall: 11527, 0.00264967/step, 4.10625 hours remaining, 211.515625 MB of memory in use. ENERGY: 4421000 634.5367 1769.0864 1756.1024 103.9312 -212483.1683 18195.8239 0.0000 0.0000 34551.7673 -155471.9204 299.6508 -190023.6877 -155380.7991 299.5205 -66.2286 -28.6746 562107.9960 -1.2456 -1.2410 PRESSURE: 4422000 -77.2062 60.8234 93.8915 60.8234 -210.631 48.608 93.8921 48.6078 -88.7904 GPRESSURE: 4422000 -21.7823 -21.3271 66.6156 86.6508 -203.181 26.365 104.393 34.9443 -44.4669 PRESSAVG: 4422000 7.08388 41.5106 2.13616 41.5106 22.2105 7.07407 2.13618 7.07405 -16.4536 GPRESSAVG: 4422000 6.98431 41.0618 2.48185 41.5696 22.2442 7.02436 2.06436 7.23689 -16.415 TIMING: 4422000 CPU: 11529.5, 0.00256294/step Wall: 11529.5, 0.00256294/step, 3.97113 hours remaining, 211.585938 MB of memory in use. ENERGY: 4422000 605.9857 1750.0158 1728.5995 106.1705 -211662.3092 17894.4888 0.0000 0.0000 34414.1128 -155162.9362 298.4570 -189577.0490 -155067.9828 299.5428 -125.5427 -89.8100 561882.4077 4.2803 4.2712 PRESSURE: 4423000 4.23886 129.66 -67.0257 129.659 7.48897 52.3159 -67.0268 52.3171 26.7343 GPRESSURE: 4423000 -23.7914 81.0976 -9.61532 142.093 51.9421 89.9684 -75.6588 51.3344 96.4204 PRESSAVG: 4423000 -17.7212 -36.9152 -7.36592 -36.9153 22.8754 0.30165 -7.36593 0.301649 18.4886 GPRESSAVG: 4423000 -17.7419 -36.6464 -7.44666 -36.4087 22.5007 0.160455 -7.07169 0.0604416 18.5887 TIMING: 4423000 CPU: 11532.1, 0.00256473/step Wall: 11532.1, 0.00256473/step, 3.9732 hours remaining, 211.585938 MB of memory in use. ENERGY: 4423000 586.8838 1793.0379 1733.9116 88.2545 -212327.4807 18399.3725 0.0000 0.0000 34579.4634 -155146.5570 299.8910 -189726.0203 -155052.3949 299.4213 12.8207 41.5237 562470.2697 7.8810 7.7825 PRESSURE: 4424000 -180.739 132.006 -79.0997 132.006 137.06 26.7654 -79.0985 26.7668 -370.429 GPRESSURE: 4424000 -134.597 107.23 -43.6258 164.445 136.795 82.754 -171.622 -4.5139 -315.597 PRESSAVG: 4424000 -10.1669 13.9348 -5.55893 13.9347 1.92104 10.9384 -5.55892 10.9385 -23.505 GPRESSAVG: 4424000 -10.1427 14.1954 -5.88104 13.3962 2.06845 11.2082 -5.78699 11.0898 -23.5866 TIMING: 4424000 CPU: 11534.7, 0.00256835/step Wall: 11534.7, 0.00256835/step, 3.97809 hours remaining, 211.585938 MB of memory in use. ENERGY: 4424000 583.1145 1751.8221 1736.0843 101.6330 -212154.4530 18053.0154 0.0000 0.0000 34654.6775 -155274.1063 300.5433 -189928.7838 -155173.4491 299.0700 -138.0360 -104.4660 562967.0363 -10.5836 -10.5536 LDB: ============= START OF LOAD BALANCING ============== 11538.7 LDB: ============== END OF LOAD BALANCING =============== 11538.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11538.7 LDB: ============= START OF LOAD BALANCING ============== 11539 LDB: Largest compute 5841 load 0.020983 is 17.6% of average load 0.119210 LDB: Average compute 0.001336 is 1.1% of average load 0.119210 LDB: TIME 11539 LOAD: AVG 0.11921 MAX 0.159143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 11539 LOAD: AVG 0.11921 MAX 0.159143 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: TIME 11539 LOAD: AVG 0.11921 MAX 0.159143 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11539 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11539 PRESSURE: 4425000 -56.1509 10.7241 -168.191 10.7251 -465.589 -98.445 -168.19 -98.4458 5.13257 GPRESSURE: 4425000 -5.17386 44.8855 -124.973 -34.4874 -416.86 -64.7556 -178.68 -97.4619 13.752 PRESSAVG: 4425000 14.8917 1.89281 1.50182 1.89285 -22.7586 -20.1803 1.50182 -20.1803 11.4567 GPRESSAVG: 4425000 15.0036 1.67465 2.04924 2.012 -23.2589 -20.91 1.41612 -20.114 11.7194 TIMING: 4425000 CPU: 11537.2, 0.00258601/step Wall: 11537.2, 0.00258601/step, 4.00473 hours remaining, 211.312500 MB of memory in use. ENERGY: 4425000 579.9681 1758.7579 1739.9722 99.2916 -212439.8629 18280.5879 0.0000 0.0000 34574.0836 -155407.2015 299.8444 -189981.2851 -155314.6743 298.7164 -172.2026 -136.0940 564817.0928 1.1966 1.1547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4425000 WRITING COORDINATES TO DCD FILE MD.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 -375.74 -21.2193 -14.3656 -21.2192 -254.333 -86.2467 -14.3658 -86.2472 -286.275 GPRESSURE: 4426000 -335.746 -50.1322 -50.5845 14.3298 -192.907 -9.90027 -64.9992 -77.8259 -289.747 PRESSAVG: 4426000 -22.6259 9.93553 25.409 9.93551 23.6736 -5.16708 25.409 -5.16713 -0.448342 GPRESSAVG: 4426000 -22.4556 10.1596 25.1263 9.91399 23.6314 -4.41424 25.3783 -4.89358 -0.725861 TIMING: 4426000 CPU: 11540.1, 0.00286974/step Wall: 11540.1, 0.00286974/step, 4.44331 hours remaining, 211.515625 MB of memory in use. ENERGY: 4426000 622.7619 1814.3847 1738.3676 105.3693 -211808.7080 17766.9745 0.0000 0.0000 34068.4373 -155692.4128 295.4592 -189760.8501 -155602.1353 298.7462 -305.4493 -272.7999 562760.5784 0.1998 0.1500 PRESSURE: 4427000 -163.236 -262.755 231.695 -262.755 -170.629 -33.3194 231.695 -33.3186 -257.63 GPRESSURE: 4427000 -75.2888 -276.445 233.021 -216.382 -176.528 48.7149 178.621 -9.49687 -246.738 PRESSAVG: 4427000 -4.61918 -5.47772 -14.6632 -5.47772 45.9235 -7.88597 -14.6632 -7.88597 -31.8608 GPRESSAVG: 4427000 -4.85482 -5.74078 -14.4849 -5.32796 45.944 -7.95494 -14.3922 -7.95958 -31.6967 TIMING: 4427000 CPU: 11542.7, 0.00256725/step Wall: 11542.7, 0.00256725/step, 3.97425 hours remaining, 211.515625 MB of memory in use. ENERGY: 4427000 612.7127 1782.8896 1776.9193 102.7413 -211707.5317 17943.6509 0.0000 0.0000 34230.1384 -155258.4794 296.8615 -189488.6178 -155162.0912 298.4188 -197.1649 -166.1850 562296.3455 3.1478 3.1308 PRESSURE: 4428000 143.426 -107.155 -83.3919 -107.156 204.748 -95.078 -83.3916 -95.0769 -21.9334 GPRESSURE: 4428000 161.605 -0.522925 -49.6671 -133.93 244.831 -75.6479 -106.021 -86.9767 20.6083 PRESSAVG: 4428000 -28.1982 -26.6812 -17.9585 -26.6812 19.9107 -22.1524 -17.9585 -22.1524 8.71261 GPRESSAVG: 4428000 -28.1485 -26.9872 -17.894 -26.2324 19.9755 -22.1612 -18.0159 -22.3519 8.81296 TIMING: 4428000 CPU: 11545.3, 0.00256691/step Wall: 11545.3, 0.00256691/step, 3.97301 hours remaining, 211.515625 MB of memory in use. ENERGY: 4428000 614.5605 1807.0802 1743.0963 108.4804 -212651.7505 18460.7843 0.0000 0.0000 34567.1569 -155350.5919 299.7843 -189917.7488 -155251.4452 299.1681 108.7468 142.3483 560148.9526 0.1417 0.2133 LDB: ============= START OF LOAD BALANCING ============== 11549.3 LDB: ============== END OF LOAD BALANCING =============== 11549.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11549.3 LDB: ============= START OF LOAD BALANCING ============== 11549.5 LDB: Largest compute 5841 load 0.020996 is 17.6% of average load 0.119288 LDB: Average compute 0.001329 is 1.1% of average load 0.119288 LDB: TIME 11549.6 LOAD: AVG 0.119288 MAX 0.159578 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.375 MB LDB: TIME 11549.6 LOAD: AVG 0.119288 MAX 0.159578 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 11549.6 LOAD: AVG 0.119288 MAX 0.159578 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: ============== END OF LOAD BALANCING =============== 11549.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11549.6 PRESSURE: 4429000 -164.405 -224.795 -56.4472 -224.793 -21.3213 -49.0649 -56.4459 -49.0643 -199.434 GPRESSURE: 4429000 -112.856 -168.418 -75.768 -213.711 -53.2355 -93.668 -44.688 -52.2909 -116.895 PRESSAVG: 4429000 -14.5842 -18.8914 -18.3222 -18.8914 39.8895 -5.68181 -18.3222 -5.68179 -25.7995 GPRESSAVG: 4429000 -14.672 -18.6499 -18.5577 -19.3284 40.0632 -5.32861 -18.5381 -5.62764 -25.7663 TIMING: 4429000 CPU: 11547.8, 0.00258454/step Wall: 11547.8, 0.00258454/step, 3.99958 hours remaining, 212.085938 MB of memory in use. ENERGY: 4429000 643.8849 1809.4954 1730.8692 87.1621 -211795.1189 18102.6019 0.0000 0.0000 34335.1731 -155085.9323 297.7724 -189421.1054 -154991.3526 300.1526 -128.3868 -94.3288 562984.8065 -0.1647 -0.1250 WRITING VELOCITIES TO RESTART FILE AT STEP 4430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4430000 134.609 -97.4891 152.404 -97.4889 111.253 -35.7035 152.404 -35.7052 229.591 GPRESSURE: 4430000 157.175 -110.202 164.065 3.83746 222.188 -91.7136 94.6774 -32.9727 187.452 PRESSAVG: 4430000 -20.4596 -10.4948 -13.5348 -10.4947 24.363 5.67382 -13.5347 5.67384 8.83895 GPRESSAVG: 4430000 -20.7223 -10.2692 -13.2845 -10.7013 24.7187 5.25235 -13.1371 5.95404 8.80706 TIMING: 4430000 CPU: 11550.4, 0.00257506/step Wall: 11550.4, 0.00257506/step, 3.98419 hours remaining, 212.289062 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: 4430000 596.6376 1713.9088 1737.9899 116.4340 -212778.5785 18472.7242 0.0000 0.0000 34592.5361 -155548.3480 300.0044 -190140.8841 -155447.0734 299.2304 158.4841 188.9381 561766.0974 4.2475 4.2678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4430000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4430000 WRITING COORDINATES TO RESTART FILE AT STEP 4430000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4431000 -304.228 -15.1857 20.191 -15.1849 -287.097 -9.60789 20.1913 -9.60794 109.754 GPRESSURE: 4431000 -278.643 -46.6335 -7.70908 46.0151 -208.447 2.6474 45.3056 -27.7755 117.563 PRESSAVG: 4431000 -50.6045 -7.76366 26.1577 -7.76366 10.6639 -19.3753 26.1577 -19.3753 45.7194 GPRESSAVG: 4431000 -50.2527 -8.04069 26.0452 -7.81727 10.7427 -19.2224 25.8951 -19.5465 45.4989 TIMING: 4431000 CPU: 11553, 0.00257838/step Wall: 11553, 0.00257838/step, 3.9886 hours remaining, 212.289062 MB of memory in use. ENERGY: 4431000 588.2043 1754.2188 1754.4808 91.2048 -211819.9644 17854.8412 0.0000 0.0000 34485.3578 -155291.6568 299.0749 -189777.0146 -155200.3641 298.5302 -160.5237 -123.1755 560584.7738 1.9263 1.9963 PRESSURE: 4432000 -217.53 -46.0872 2.99171 -46.0875 -145.067 100.543 2.99153 100.544 142.304 GPRESSURE: 4432000 -155.722 -137.043 47.2342 6.23065 -118.463 165.19 -33.3945 27.727 162.451 PRESSAVG: 4432000 8.4984 -7.98462 -22.8305 -7.9846 14.3623 2.56565 -22.8305 2.56569 -31.1773 GPRESSAVG: 4432000 8.55724 -8.23793 -22.7731 -7.34702 14.0455 2.4398 -23.0223 2.76609 -30.8418 TIMING: 4432000 CPU: 11555.6, 0.00257349/step Wall: 11555.6, 0.00257349/step, 3.98033 hours remaining, 212.289062 MB of memory in use. ENERGY: 4432000 595.1190 1741.3757 1745.7039 98.4227 -212033.5738 18037.1218 0.0000 0.0000 34437.0787 -155378.7520 298.6562 -189815.8307 -155280.6676 299.4193 -73.4312 -37.2448 561289.6718 -2.7722 -2.7464 LDB: ============= START OF LOAD BALANCING ============== 11559.6 LDB: ============== END OF LOAD BALANCING =============== 11559.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11559.6 LDB: ============= START OF LOAD BALANCING ============== 11559.9 LDB: Largest compute 5841 load 0.020854 is 17.5% of average load 0.119174 LDB: Average compute 0.001335 is 1.1% of average load 0.119174 LDB: TIME 11559.9 LOAD: AVG 0.119174 MAX 0.165163 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.602 MB LDB: TIME 11559.9 LOAD: AVG 0.119174 MAX 0.165163 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.602 MB LDB: TIME 11559.9 LOAD: AVG 0.119174 MAX 0.165163 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11559.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11559.9 PRESSURE: 4433000 96.245 71.202 -44.7021 71.2022 -159.164 -25.141 -44.7025 -25.1414 116.819 GPRESSURE: 4433000 118.453 66.0806 -41.4307 21.8535 -68.6423 -120.697 -87.1509 41.501 104.866 PRESSAVG: 4433000 24.5424 -9.62214 1.50222 -9.62215 18.0486 9.86925 1.50222 9.86924 -43.0847 GPRESSAVG: 4433000 24.5821 -9.29986 1.71394 -10.5087 18.3648 10.0089 1.81047 9.18349 -43.4704 TIMING: 4433000 CPU: 11558.2, 0.00258824/step Wall: 11558.2, 0.00258824/step, 4.00243 hours remaining, 211.769531 MB of memory in use. ENERGY: 4433000 591.5776 1740.0081 1712.2635 103.3915 -212268.0541 18349.8074 0.0000 0.0000 34746.6672 -155024.3388 301.3411 -189771.0060 -154925.6406 299.8882 17.9667 51.5589 561570.1666 -0.1646 -0.1745 PRESSURE: 4434000 -203.516 165.48 86.3721 165.48 -532.24 -93.5404 86.3718 -93.5414 -188.852 GPRESSURE: 4434000 -200.065 218.605 124.108 170.495 -433.866 -87.3928 113.352 -161.718 -182.45 PRESSAVG: 4434000 29.6098 21.961 22.7006 21.961 -21.8354 35.4194 22.7006 35.4194 -3.93107 GPRESSAVG: 4434000 29.4861 21.7099 22.4719 21.9691 -21.779 35.2364 22.7598 35.647 -3.70673 TIMING: 4434000 CPU: 11560.7, 0.00257065/step Wall: 11560.7, 0.00257065/step, 3.97452 hours remaining, 211.769531 MB of memory in use. ENERGY: 4434000 603.9647 1798.3277 1729.5399 95.6245 -211692.0397 17692.6328 0.0000 0.0000 34682.6558 -155089.2944 300.7860 -189771.9502 -154999.5596 300.1509 -308.2027 -272.1268 563282.7194 1.2811 1.3334 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4435000 WRITING COORDINATES TO RESTART FILE AT STEP 4435000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4435000 102.57 70.5793 66.2696 70.579 -14.6168 -54.9166 66.2712 -54.9186 -150.359 GPRESSURE: 4435000 126.771 53.3818 160.727 134.882 -5.36437 -30.5408 40.7918 -91.5951 -92.006 PRESSAVG: 4435000 15.5154 29.6523 -7.34316 29.6522 -22.7278 -9.03128 -7.34317 -9.03123 7.04647 GPRESSAVG: 4435000 15.29 29.8259 -7.36576 29.969 -22.7202 -8.92552 -7.60962 -8.88442 7.12321 TIMING: 4435000 CPU: 11563.4, 0.00266312/step Wall: 11563.4, 0.00266312/step, 4.11674 hours remaining, 211.769531 MB of memory in use. ENERGY: 4435000 589.2889 1821.0504 1723.4877 111.9786 -212401.2967 18360.7827 0.0000 0.0000 34550.0909 -155244.6174 299.6363 -189794.7083 -155147.7680 299.3077 -20.8021 9.8003 561347.0204 -0.0553 -0.1023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4435000 WRITING VELOCITIES TO RESTART FILE AT STEP 4435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4436000 58.1686 -217.726 75.478 -217.727 -258.504 25.243 75.4772 25.2433 -133.458 GPRESSURE: 4436000 67.9182 -227.182 -15.0239 -281.477 -174.5 42.2377 112.842 -14.6687 -129.249 PRESSAVG: 4436000 33.4812 0.778802 -5.67432 0.778773 -9.68984 21.3443 -5.6743 21.3443 -19.5668 GPRESSAVG: 4436000 33.5965 0.809008 -5.7014 0.693206 -9.81343 21.2609 -5.56003 21.4517 -19.407 TIMING: 4436000 CPU: 11566, 0.00257352/step Wall: 11566, 0.00257352/step, 3.97751 hours remaining, 211.769531 MB of memory in use. ENERGY: 4436000 610.1387 1729.8793 1734.5988 103.5746 -212131.1915 18210.7802 0.0000 0.0000 34577.7890 -155164.4309 299.8765 -189742.2199 -155070.6732 299.5501 -111.2644 -78.6103 564082.0033 1.4082 1.4587 LDB: ============= START OF LOAD BALANCING ============== 11570 LDB: ============== END OF LOAD BALANCING =============== 11570 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11570 LDB: ============= START OF LOAD BALANCING ============== 11570.3 LDB: Largest compute 5839 load 0.020872 is 17.5% of average load 0.119281 LDB: Average compute 0.001338 is 1.1% of average load 0.119281 LDB: TIME 11570.3 LOAD: AVG 0.119281 MAX 0.160337 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.77 MB LDB: TIME 11570.3 LOAD: AVG 0.119281 MAX 0.160337 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.844 MB LDB: TIME 11570.3 LOAD: AVG 0.119281 MAX 0.160337 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11570.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11570.3 PRESSURE: 4437000 366.615 -104.319 100.347 -104.319 -322.694 2.89362 100.347 2.89463 -100.587 GPRESSURE: 4437000 376.167 -117.699 156.401 -102.427 -274.845 0.0762214 132.338 -14.4729 -46.4666 PRESSAVG: 4437000 19.7716 -5.06479 14.4559 -5.06479 -42.6441 -9.86564 14.456 -9.86564 13.8103 GPRESSAVG: 4437000 19.9093 -5.11259 14.2872 -5.437 -42.4114 -9.73041 14.4924 -9.82873 13.7153 TIMING: 4437000 CPU: 11568.5, 0.00258746/step Wall: 11568.5, 0.00258746/step, 3.99834 hours remaining, 212.289062 MB of memory in use. ENERGY: 4437000 598.2728 1765.1339 1730.4248 108.2708 -212253.0562 18118.6552 0.0000 0.0000 34363.0389 -155569.2597 298.0141 -189932.2987 -155482.5902 299.0010 -18.8885 18.2853 559822.5355 -3.0207 -2.9290 PRESSURE: 4438000 -108.543 33.6464 66.4285 33.6464 207.319 56.882 66.4289 56.8809 96.7344 GPRESSURE: 4438000 -47.2525 8.39513 44.7761 96.8081 193.353 63.3354 119.1 57.5813 149.278 PRESSAVG: 4438000 18.907 -12.5783 6.38686 -12.5782 10.5801 32.8207 6.38685 32.8207 -39.755 GPRESSAVG: 4438000 18.8901 -12.6973 6.63845 -12.0748 10.6237 32.8935 6.47826 32.6334 -39.8145 TIMING: 4438000 CPU: 11571.1, 0.00256659/step Wall: 11571.1, 0.00256659/step, 3.96538 hours remaining, 212.359375 MB of memory in use. ENERGY: 4438000 619.3175 1780.8736 1722.1242 84.0273 -212518.7359 18450.2613 0.0000 0.0000 34511.4146 -155350.7173 299.3009 -189862.1319 -155261.3659 298.9152 65.1701 98.4596 561948.5076 -3.4226 -3.4335 PRESSURE: 4439000 -169.568 120.966 2.24128 120.967 -402.876 116.716 2.23985 116.716 -31.2012 GPRESSURE: 4439000 -130.998 150.63 51.2117 131.235 -308.463 28.9061 24.3328 105.87 -62.3829 PRESSAVG: 4439000 -19.6706 1.47794 0.11561 1.47794 35.9513 12.6391 0.115602 12.6392 -10.3977 GPRESSAVG: 4439000 -19.6333 1.27537 -0.0608413 1.49336 35.687 12.4556 0.157175 12.547 -10.2324 TIMING: 4439000 CPU: 11573.7, 0.00257895/step Wall: 11573.7, 0.00257895/step, 3.98376 hours remaining, 212.359375 MB of memory in use. ENERGY: 4439000 617.4612 1773.3061 1736.8466 106.5078 -212355.5107 18168.4387 0.0000 0.0000 34765.1628 -155187.7874 301.5015 -189952.9502 -155093.6188 299.3115 -201.2151 -167.2811 562493.3822 1.9610 1.9404 PRESSURE: 4440000 84.1822 49.3943 39.0408 49.3938 -200.089 -177.289 39.041 -177.29 -19.0026 GPRESSURE: 4440000 93.5798 96.0707 130.6 62.0979 -138.126 -138.651 -8.14895 -125.887 7.44307 PRESSAVG: 4440000 46.4002 -8.54838 -10.0705 -8.54833 -44.0861 5.04626 -10.0705 5.04622 -22.3841 GPRESSAVG: 4440000 46.1544 -8.42227 -10.0051 -8.45204 -44.0214 4.83733 -10.308 5.24208 -22.4685 TIMING: 4440000 CPU: 11576.3, 0.00257377/step Wall: 11576.3, 0.00257377/step, 3.97505 hours remaining, 212.359375 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: 4440000 625.7559 1758.8832 1743.0921 101.7144 -212356.6543 18204.5471 0.0000 0.0000 34383.0451 -155539.6165 298.1876 -189922.6616 -155455.7420 299.2818 -44.9699 -12.3676 560339.1774 -6.6900 -6.7785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4440000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4440000 WRITING COORDINATES TO RESTART FILE AT STEP 4440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11580.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11580.3 LDB: =============== DONE WITH MIGRATION ================ 11580.3 LDB: ============= START OF LOAD BALANCING ============== 11580.6 LDB: Largest compute 5839 load 0.020563 is 17.2% of average load 0.119254 LDB: Average compute 0.001336 is 1.1% of average load 0.119254 LDB: TIME 11580.6 LOAD: AVG 0.119254 MAX 0.162238 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 11580.6 LOAD: AVG 0.119254 MAX 0.162238 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: TIME 11580.6 LOAD: AVG 0.119254 MAX 0.162238 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.949 MB LDB: ============== END OF LOAD BALANCING =============== 11580.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11580.6 PRESSURE: 4441000 53.5353 11.8459 -202.842 11.8456 216.269 136.071 -202.842 136.069 16.9637 GPRESSURE: 4441000 58.8582 54.4164 -96.2366 -21.7007 269.718 159.141 -241.844 133.104 68.3711 PRESSAVG: 4441000 -27.8437 -46.7394 11.1569 -46.7394 29.9584 -20.7793 11.157 -20.7793 -10.3583 GPRESSAVG: 4441000 -27.668 -46.5343 10.9645 -46.9005 29.6205 -20.1902 11.1191 -21.4229 -10.3169 TIMING: 4441000 CPU: 11578.9, 0.00261783/step Wall: 11578.9, 0.00261783/step, 4.04236 hours remaining, 211.257812 MB of memory in use. ENERGY: 4441000 599.0023 1807.8272 1719.6483 98.7734 -212546.5653 18579.4407 0.0000 0.0000 34298.1337 -155443.7398 297.4512 -189741.8735 -155350.8819 298.6691 95.5894 132.3157 561169.1210 -2.7479 -2.7881 PRESSURE: 4442000 -249.751 34.1398 -51.1234 34.1393 -37.2918 -43.4114 -51.1231 -43.412 -75.9251 GPRESSURE: 4442000 -204.011 68.5567 -60.2378 54.9918 -50.5091 -15.2135 -46.2611 4.71515 -13.5283 PRESSAVG: 4442000 19.1963 -22.1437 7.47818 -22.1437 -30.7702 16.1253 7.47818 16.1253 1.55071 GPRESSAVG: 4442000 19.232 -22.142 7.53024 -22.3485 -30.8594 16.1682 7.92515 16.4797 1.49344 TIMING: 4442000 CPU: 11581.5, 0.00257112/step Wall: 11581.5, 0.00257112/step, 3.96953 hours remaining, 211.457031 MB of memory in use. ENERGY: 4442000 592.6585 1738.1258 1704.5091 96.1471 -212263.0536 18226.1227 0.0000 0.0000 34469.4466 -155436.0438 298.9369 -189905.4904 -155342.6666 298.7861 -120.9894 -89.3494 562262.9424 -3.3411 -3.3780 PRESSURE: 4443000 106.219 -79.8678 -70.0317 -79.8689 -126.334 11.1777 -70.032 11.1769 -170.038 GPRESSURE: 4443000 105.955 -135.167 -142.45 -33.9938 -21.5751 -49.6832 -25.5469 -25.9586 -183.991 PRESSAVG: 4443000 -32.1824 3.94235 -19.7467 3.94237 3.05697 22.3268 -19.7466 22.3268 42.2956 GPRESSAVG: 4443000 -32.2355 3.69362 -19.9349 4.17143 3.26766 21.9321 -19.7563 22.4139 42.1312 TIMING: 4443000 CPU: 11584, 0.002569/step Wall: 11584, 0.002569/step, 3.96554 hours remaining, 211.457031 MB of memory in use. ENERGY: 4443000 598.3233 1813.1030 1768.7678 106.0099 -212397.7947 18316.3704 0.0000 0.0000 34338.2184 -155457.0018 297.7988 -189795.2202 -155357.6146 298.8205 -63.3845 -33.2035 562067.3682 4.3901 4.3878 PRESSURE: 4444000 -268.567 15.9071 27.351 15.9053 43.9008 108.296 27.3517 108.294 -53.4318 GPRESSURE: 4444000 -169.611 50.7508 -54.221 9.68091 14.2865 61.4648 97.3244 152.538 -19.222 PRESSAVG: 4444000 0.673363 -0.377348 -32.4538 -0.377301 10.8826 3.27006 -32.4537 3.27003 -13.3055 GPRESSAVG: 4444000 0.531239 -0.0942081 -32.0536 -0.38583 10.6709 3.46543 -32.6146 3.61137 -13.0397 TIMING: 4444000 CPU: 11586.6, 0.00256836/step Wall: 11586.6, 0.00256836/step, 3.96384 hours remaining, 211.457031 MB of memory in use. ENERGY: 4444000 596.0418 1782.2931 1757.6308 114.0832 -212170.4430 18150.3035 0.0000 0.0000 34426.5060 -155343.5846 298.5645 -189770.0906 -155245.4430 299.3774 -92.6995 -58.1822 560432.4647 -0.5832 -0.6125 LDB: ============= START OF LOAD BALANCING ============== 11590.6 LDB: ============== END OF LOAD BALANCING =============== 11590.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11590.6 LDB: ============= START OF LOAD BALANCING ============== 11590.9 LDB: Largest compute 5839 load 0.019959 is 16.7% of average load 0.119251 LDB: Average compute 0.001327 is 1.1% of average load 0.119251 LDB: TIME 11590.9 LOAD: AVG 0.119251 MAX 0.160772 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.715 MB LDB: TIME 11590.9 LOAD: AVG 0.119251 MAX 0.160772 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: TIME 11590.9 LOAD: AVG 0.119251 MAX 0.160772 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11590.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11590.9 WRITING COORDINATES TO DCD FILE MD.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: 4445000 -329.605 -69.6023 18.3121 -69.6026 -72.2049 -76.8864 18.3109 -76.887 -209.509 GPRESSURE: 4445000 -274.03 -16.3667 13.1691 -82.721 -38.8903 -123.229 131.784 -92.3869 -190.882 PRESSAVG: 4445000 -20.9884 32.0131 1.69244 32.0131 6.33779 -10.1575 1.69241 -10.1575 27.9477 GPRESSAVG: 4445000 -20.7616 32.7522 2.0205 31.2605 6.15552 -10.1158 1.38928 -10.333 28.0494 TIMING: 4445000 CPU: 11589.2, 0.00259167/step Wall: 11589.2, 0.00259167/step, 3.9991 hours remaining, 210.746094 MB of memory in use. ENERGY: 4445000 596.7445 1826.4216 1718.1656 101.3502 -212341.0342 17866.6685 0.0000 0.0000 34425.4193 -155806.2646 298.5551 -190231.6838 -155716.7066 298.7610 -203.7729 -167.9342 559620.4601 4.4324 4.4811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4445000 PRESSURE: 4446000 -225.8 -17.3935 -153.613 -17.3944 -11.1217 81.8257 -153.613 81.8252 -297.747 GPRESSURE: 4446000 -190.876 17.9058 -125.53 -41.0047 -10.0559 71.5166 -215.167 137.96 -233.012 PRESSAVG: 4446000 6.58251 1.91488 -9.17267 1.91485 15.158 -15.2329 -9.17265 -15.2328 -10.0285 GPRESSAVG: 4446000 6.35663 1.33106 -9.37467 2.80968 15.4624 -15.2086 -8.96493 -14.7747 -10.331 TIMING: 4446000 CPU: 11591.7, 0.00255869/step Wall: 11591.7, 0.00255869/step, 3.94748 hours remaining, 210.746094 MB of memory in use. ENERGY: 4446000 655.5577 1800.8647 1724.9168 99.5544 -212970.3999 18389.2470 0.0000 0.0000 34548.0565 -155752.2028 299.6187 -190300.2592 -155661.7262 298.2594 -178.2230 -144.6481 561814.5891 3.9040 3.8294 PRESSURE: 4447000 -113.946 97.9948 230.799 97.9945 -302.266 -92.2548 230.798 -92.2566 -240.58 GPRESSURE: 4447000 -80.7434 15.4491 248.135 86.7283 -300.759 -108.732 145.75 -160.098 -173.18 PRESSAVG: 4447000 12.4237 -0.392329 -22.0107 -0.392302 -19.2144 18.4028 -22.0107 18.4028 -5.64239 GPRESSAVG: 4447000 12.6601 -0.257377 -21.9673 -0.885606 -19.382 18.3707 -22.1089 18.0734 -5.84552 TIMING: 4447000 CPU: 11594.3, 0.00257956/step Wall: 11594.3, 0.00257956/step, 3.97898 hours remaining, 210.746094 MB of memory in use. ENERGY: 4447000 605.2833 1771.8459 1714.7263 100.1919 -212047.9898 17927.7718 0.0000 0.0000 34539.9169 -155388.2536 299.5481 -189928.1706 -155294.7749 299.1320 -218.9308 -184.8941 561690.1141 -4.1444 -4.1892 PRESSURE: 4448000 -580.946 18.1139 -84.8844 18.1146 -452.886 -2.63454 -84.8844 -2.63494 -193.724 GPRESSURE: 4448000 -510.341 117.617 -137.48 -94.3981 -458.897 -23.7324 -12.3284 38.0255 -169.338 PRESSAVG: 4448000 18.609 11.1295 -5.71683 11.1295 27.4565 -5.02327 -5.71685 -5.02329 -30.8286 GPRESSAVG: 4448000 18.5967 11.2974 -5.60843 10.7376 27.224 -5.20849 -5.70819 -4.55941 -30.6902 TIMING: 4448000 CPU: 11596.9, 0.00257438/step Wall: 11596.9, 0.00257438/step, 3.97026 hours remaining, 210.746094 MB of memory in use. ENERGY: 4448000 605.7805 1811.7969 1765.5948 107.9693 -211658.2048 17582.9858 0.0000 0.0000 34401.5097 -155382.5677 298.3477 -189784.0774 -155291.6985 299.3111 -409.1853 -379.5255 562800.4305 5.0790 5.0435 LDB: ============= START OF LOAD BALANCING ============== 11600.9 LDB: ============== END OF LOAD BALANCING =============== 11600.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11600.9 LDB: ============= START OF LOAD BALANCING ============== 11601.2 LDB: Largest compute 5839 load 0.020615 is 17.3% of average load 0.119253 LDB: Average compute 0.001330 is 1.1% of average load 0.119253 LDB: TIME 11601.2 LOAD: AVG 0.119253 MAX 0.162105 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 11601.2 LOAD: AVG 0.119253 MAX 0.162105 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 11601.2 LOAD: AVG 0.119253 MAX 0.162105 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11601.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11601.2 PRESSURE: 4449000 -46.2464 29.3343 -10.8518 29.3343 -25.4784 67.7498 -10.8512 67.7506 -67.9467 GPRESSURE: 4449000 -29.6123 -15.7678 -28.2166 23.6557 -0.418736 149.382 -2.1606 17.8754 -4.57723 PRESSAVG: 4449000 -39.5232 6.13028 39.7489 6.13031 31.9591 -1.44194 39.7489 -1.44189 31.4021 GPRESSAVG: 4449000 -39.4615 5.81604 38.874 6.36536 31.9565 -1.47643 40.6347 -1.76403 31.4538 TIMING: 4449000 CPU: 11599.5, 0.00258708/step Wall: 11599.5, 0.00258708/step, 3.98913 hours remaining, 213.570312 MB of memory in use. ENERGY: 4449000 654.8310 1756.4129 1724.1185 109.4290 -212188.4069 18188.6716 0.0000 0.0000 34398.5668 -155356.3772 298.3222 -189754.9440 -155267.1325 299.6026 -46.5572 -11.5361 560832.3439 7.9460 7.9829 PRESSURE: 4450000 -235.793 116.439 41.5076 116.439 -54.0671 -45.4966 41.5075 -45.4963 -149.724 GPRESSURE: 4450000 -209.945 167.734 12.6146 34.1346 -50.7399 -21.67 107.596 -129.292 -75.3415 PRESSAVG: 4450000 -20.4975 -0.150068 17.3042 -0.150055 3.61426 15.0061 17.3042 15.0061 14.2532 GPRESSAVG: 4450000 -20.8619 -0.0738913 18.2635 -0.683156 3.93973 15.2872 16.5431 14.8257 14.1882 TIMING: 4450000 CPU: 11602, 0.00255777/step Wall: 11602, 0.00255777/step, 3.94323 hours remaining, 213.570312 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: 4450000 590.1698 1823.5115 1742.5600 104.5278 -212545.0961 18096.9763 0.0000 0.0000 34355.9979 -155831.3529 297.9530 -190187.3508 -155743.6532 298.4813 -146.5282 -112.0087 561584.3961 -0.8767 -0.9113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4450000 WRITING COORDINATES TO DCD FILE MD.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 66.9076 102.589 81.2624 102.589 39.7751 27.137 81.2614 27.1368 -200.179 GPRESSURE: 4451000 121.868 95.8433 70.403 86.1966 26.9162 8.65745 96.2157 -39.2499 -134.64 PRESSAVG: 4451000 -4.53349 -4.91593 4.38356 -4.91595 18.5583 -4.74492 4.38352 -4.74497 -5.34697 GPRESSAVG: 4451000 -4.42656 -5.45253 4.44983 -4.45981 18.4547 -4.71614 4.30819 -4.8579 -5.15586 TIMING: 4451000 CPU: 11604.7, 0.00270587/step Wall: 11604.7, 0.00270587/step, 4.1708 hours remaining, 213.570312 MB of memory in use. ENERGY: 4451000 585.6339 1767.3942 1742.0624 91.7090 -212638.9534 18288.3056 0.0000 0.0000 34243.5302 -155920.3182 296.9777 -190163.8484 -155830.3416 297.7505 -31.1655 4.7147 560406.1732 2.8926 2.9574 PRESSURE: 4452000 -49.5527 -247.623 52.2667 -247.624 -296.109 193.939 52.2666 193.937 124.93 GPRESSURE: 4452000 6.82637 -198.334 60.6115 -236.489 -231.814 119.521 -30.9591 215.236 105.97 PRESSAVG: 4452000 3.0511 -12.8481 -2.32548 -12.8482 19.9306 -27.0434 -2.32548 -27.0434 -26.0652 GPRESSAVG: 4452000 2.97368 -12.0252 -2.78681 -13.0198 20.0995 -27.3397 -2.56252 -27.2489 -26.3153 TIMING: 4452000 CPU: 11607.3, 0.00256911/step Wall: 11607.3, 0.00256911/step, 3.95929 hours remaining, 213.570312 MB of memory in use. ENERGY: 4452000 573.6146 1794.4187 1739.2342 105.3870 -212614.3855 18334.4762 0.0000 0.0000 34508.8935 -155558.3614 299.2790 -190067.2548 -155464.9642 298.3807 -73.5773 -39.6726 563485.0929 -1.0278 -1.0807 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 ============== 11611.6 LDB: Largest compute 5839 load 0.021377 is 17.9% of average load 0.119267 LDB: Average compute 0.001334 is 1.1% of average load 0.119267 LDB: TIME 11611.6 LOAD: AVG 0.119267 MAX 0.158809 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.934 MB LDB: TIME 11611.6 LOAD: AVG 0.119267 MAX 0.158809 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: TIME 11611.6 LOAD: AVG 0.119267 MAX 0.158809 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: ============== END OF LOAD BALANCING =============== 11611.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11611.6 PRESSURE: 4453000 -28.2547 24.7172 -66.5082 24.7172 -285.898 -31.4449 -66.508 -31.4453 -220.081 GPRESSURE: 4453000 72.2969 -19.9999 -113.129 58.1921 -242.873 -71.7361 25.7627 -20.2569 -264.703 PRESSAVG: 4453000 11.4322 -37.3254 25.6089 -37.3253 -10.9732 -11.5607 25.6089 -11.5607 -8.28685 GPRESSAVG: 4453000 11.3293 -37.4664 25.9867 -37.2362 -11.2272 -11.6071 25.4358 -11.6365 -8.0762 TIMING: 4453000 CPU: 11609.9, 0.00258411/step Wall: 11609.9, 0.00258411/step, 3.98168 hours remaining, 210.675781 MB of memory in use. ENERGY: 4453000 597.0563 1841.2581 1739.5175 96.9107 -212208.9195 18175.3195 0.0000 0.0000 34411.1906 -155347.6669 298.4317 -189758.8575 -155253.9344 298.8711 -178.0780 -145.0929 560554.5783 -2.6093 -2.6580 PRESSURE: 4454000 -171.756 72.1764 -35.2552 72.1755 -78.2554 -25.1941 -35.2535 -25.194 -47.348 GPRESSURE: 4454000 -57.0717 89.1596 4.70347 -71.1824 -77.6089 -51.0772 -95.557 -67.4755 -73.7153 PRESSAVG: 4454000 -14.8664 -28.9332 15.6358 -28.9333 -14.1603 0.0811936 15.6357 0.0812491 33.0633 GPRESSAVG: 4454000 -14.7299 -28.8215 15.4047 -29.1631 -14.3964 0.129813 15.6451 0.423057 32.9209 TIMING: 4454000 CPU: 11612.5, 0.00256486/step Wall: 11612.5, 0.00256486/step, 3.95131 hours remaining, 210.675781 MB of memory in use. ENERGY: 4454000 577.5354 1745.3118 1736.7751 102.8840 -211991.2515 18097.5574 0.0000 0.0000 34628.2742 -155102.9135 300.3144 -189731.1878 -155001.1761 299.4676 -99.1200 -69.4653 562747.9387 1.3456 1.2649 WRITING COORDINATES TO DCD FILE MD.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: 4455000 159.076 35.7471 132.156 35.7475 59.393 -62.0177 132.156 -62.0175 -99.4144 GPRESSURE: 4455000 180.362 67.5623 165.009 -52.9136 63.6163 -131.608 73.1167 74.0621 -20.9596 PRESSAVG: 4455000 -29.7936 33.9378 4.55251 33.9378 17.2994 12.506 4.55252 12.506 1.98 GPRESSAVG: 4455000 -29.9169 33.8294 4.8572 34.1978 17.3592 12.0102 4.76765 12.6752 2.01952 TIMING: 4455000 CPU: 11615.5, 0.0029888/step Wall: 11615.5, 0.0029888/step, 4.60358 hours remaining, 210.675781 MB of memory in use. ENERGY: 4455000 620.6971 1762.6480 1751.6362 105.4769 -212637.0822 18432.2664 0.0000 0.0000 34722.7802 -155241.5775 301.1340 -189964.3577 -155145.7328 299.6496 39.6849 74.3396 560285.1128 -3.5047 -3.5127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4455000 PRESSURE: 4456000 154.6 71.6994 -0.435743 71.7003 -45.7228 -49.8837 -0.436205 -49.8835 1.54878 GPRESSURE: 4456000 209.665 -19.7336 65.296 27.0003 -17.6256 -49.3437 3.70873 -37.0735 25.619 PRESSAVG: 4456000 -9.48896 29.7416 7.12839 29.7417 13.9466 -34.4182 7.12837 -34.4181 17.0257 GPRESSAVG: 4456000 -9.55111 29.926 6.83951 29.3916 13.7878 -34.2245 7.14793 -34.7026 17.1243 TIMING: 4456000 CPU: 11618, 0.00256895/step Wall: 11618, 0.00256895/step, 3.95618 hours remaining, 210.675781 MB of memory in use. ENERGY: 4456000 606.5392 1816.2958 1731.0204 103.7193 -212505.1609 18388.5906 0.0000 0.0000 34703.2511 -155155.7445 300.9646 -189858.9956 -155061.7376 300.1408 36.8088 72.5529 562313.1874 7.1611 7.1203 LDB: ============= START OF LOAD BALANCING ============== 11622.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11622.1 LDB: =============== DONE WITH MIGRATION ================ 11622.1 LDB: ============= START OF LOAD BALANCING ============== 11622.3 LDB: Largest compute 5839 load 0.021460 is 18.0% of average load 0.119231 LDB: Average compute 0.001338 is 1.1% of average load 0.119231 LDB: TIME 11622.3 LOAD: AVG 0.119231 MAX 0.160018 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.676 MB LDB: TIME 11622.3 LOAD: AVG 0.119231 MAX 0.160018 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: TIME 11622.3 LOAD: AVG 0.119231 MAX 0.160018 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: ============== END OF LOAD BALANCING =============== 11622.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11622.3 PRESSURE: 4457000 -195.255 6.42464 21.5714 6.42349 -78.0475 100.792 21.57 100.793 21.6414 GPRESSURE: 4457000 -180.602 1.51495 87.2878 -6.77531 15.087 30.0204 -22.423 83.4141 22.656 PRESSAVG: 4457000 -12.9518 1.19079 -8.35342 1.19082 19.172 7.50501 -8.3534 7.50505 14.3272 GPRESSAVG: 4457000 -12.8707 1.17302 -8.62235 1.03 19.314 7.63021 -8.36769 7.59791 14.3512 TIMING: 4457000 CPU: 11620.6, 0.0025772/step Wall: 11620.6, 0.0025772/step, 3.96817 hours remaining, 212.214844 MB of memory in use. ENERGY: 4457000 630.6093 1799.2860 1745.5522 103.6353 -211783.6060 17981.3157 0.0000 0.0000 34633.3664 -154889.8413 300.3585 -189523.2076 -154790.9549 300.7749 -83.8871 -47.6197 561485.7330 6.8491 6.9315 PRESSURE: 4458000 -90.5566 -89.7216 -13.0362 -89.7211 -17.2742 -13.3243 -13.036 -13.3246 190.455 GPRESSURE: 4458000 -34.1171 -109.652 -76.8391 -72.1032 43.1597 39.9455 -4.4591 -128.225 183.377 PRESSAVG: 4458000 2.22064 -13.003 -1.38514 -13.003 -16.8832 -18.9654 -1.38515 -18.9654 3.9157 GPRESSAVG: 4458000 2.01474 -13.5306 -1.2229 -12.6779 -17.1112 -18.6125 -1.11423 -19.4234 4.1906 TIMING: 4458000 CPU: 11623.2, 0.00256467/step Wall: 11623.2, 0.00256467/step, 3.94817 hours remaining, 212.285156 MB of memory in use. ENERGY: 4458000 607.2239 1820.1448 1702.5151 95.4706 -211943.3879 18193.8582 0.0000 0.0000 34627.2272 -154896.9481 300.3053 -189524.1753 -154807.1798 300.4222 27.5413 64.1397 563632.5503 -3.5823 -3.6353 PRESSURE: 4459000 -204.945 71.2715 -114.766 71.2709 4.17028 15.2535 -114.767 15.2518 -109.396 GPRESSURE: 4459000 -132.946 82.6348 -145.981 68.1275 -10.1285 -46.7284 -63.5406 -11.4939 -72.4011 PRESSAVG: 4459000 38.4544 3.31591 -3.73042 3.3159 -23.8964 1.03872 -3.73043 1.03876 0.024828 GPRESSAVG: 4459000 38.3796 3.68277 -3.95934 2.87699 -23.9933 0.723717 -3.80467 0.889872 0.10246 TIMING: 4459000 CPU: 11625.7, 0.002572/step Wall: 11625.7, 0.002572/step, 3.95873 hours remaining, 212.285156 MB of memory in use. ENERGY: 4459000 632.1216 1789.7036 1741.7148 101.3018 -212123.9280 18093.4702 0.0000 0.0000 34596.7594 -155168.8567 300.0410 -189765.6160 -155084.5297 300.2090 -103.3902 -71.8252 561817.0929 4.8609 4.8296 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 4460000 329.375 -41.9915 -86.9664 -41.9908 22.8382 82.5923 -86.9673 82.5931 174.172 GPRESSURE: 4460000 386.422 -25.5002 -109.872 -12.2511 50.98 85.2387 -66.4375 51.9429 193.247 PRESSAVG: 4460000 19.5404 3.75842 -14.8161 3.75844 -24.0463 2.03865 -14.816 2.03869 -6.26122 GPRESSAVG: 4460000 19.7269 3.77567 -14.863 3.77229 -23.7264 2.14024 -14.684 2.35247 -6.51207 TIMING: 4460000 CPU: 11628.6, 0.00283273/step Wall: 11628.6, 0.00283273/step, 4.35925 hours remaining, 212.285156 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: 4460000 588.2477 1694.0424 1742.8950 112.6652 -212673.7125 18574.5984 0.0000 0.0000 34630.3589 -155330.9049 300.3324 -189961.2638 -155242.8693 299.3216 175.4618 210.2164 561123.6491 -3.5890 -3.5038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4460000 LDB: ============= START OF LOAD BALANCING ============== 11632.6 LDB: ============== END OF LOAD BALANCING =============== 11632.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11632.6 LDB: ============= START OF LOAD BALANCING ============== 11632.9 LDB: Largest compute 5839 load 0.020615 is 17.3% of average load 0.119171 LDB: Average compute 0.001325 is 1.1% of average load 0.119171 LDB: TIME 11632.9 LOAD: AVG 0.119171 MAX 0.160949 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.965 MB LDB: TIME 11632.9 LOAD: AVG 0.119171 MAX 0.160949 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.965 MB LDB: TIME 11632.9 LOAD: AVG 0.119171 MAX 0.160949 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11632.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11632.9 PRESSURE: 4461000 31.4363 36.6892 -85.5444 36.6891 57.7646 -43.1393 -85.5439 -43.1397 111.772 GPRESSURE: 4461000 60.926 107.435 -36.5519 22.9719 84.8254 -100.596 -113.42 -28.8675 151.623 PRESSAVG: 4461000 7.48993 11.5476 7.25938 11.5476 -7.99502 -4.20201 7.25937 -4.202 -4.41259 GPRESSAVG: 4461000 7.24699 11.2137 7.49158 11.8368 -7.8238 -3.84167 7.05913 -4.68669 -4.55391 TIMING: 4461000 CPU: 11631.2, 0.00259811/step Wall: 11631.2, 0.00259811/step, 3.99749 hours remaining, 212.019531 MB of memory in use. ENERGY: 4461000 563.6954 1756.9011 1756.0062 121.1966 -212818.5339 18431.7612 0.0000 0.0000 34432.2413 -155756.7321 298.6143 -190188.9734 -155667.2701 298.7828 66.9910 99.1250 560846.5447 -1.6392 -1.7102 PRESSURE: 4462000 41.0771 44.9371 72.3148 44.9363 28.4802 91.0226 72.3143 91.0204 209.341 GPRESSURE: 4462000 14.0843 60.6538 88.7334 3.86691 87.3158 118.426 30.6416 93.5303 272.509 PRESSAVG: 4462000 -24.4039 26.6088 34.806 26.6088 20.683 11.0737 34.806 11.0737 12.0464 GPRESSAVG: 4462000 -24.5626 26.8995 34.8485 26.6885 20.5145 11.2179 34.9726 10.9437 11.9939 TIMING: 4462000 CPU: 11633.7, 0.00256757/step Wall: 11633.7, 0.00256757/step, 3.94978 hours remaining, 212.089844 MB of memory in use. ENERGY: 4462000 597.8245 1779.3797 1727.7036 108.5687 -213001.1837 18702.2668 0.0000 0.0000 34172.3554 -155913.0850 296.3604 -190085.4404 -155815.3079 297.8602 92.9662 124.6365 563327.2089 2.7752 2.6486 PRESSURE: 4463000 78.5628 -93.5272 -37.3688 -93.5269 78.623 34.4924 -37.369 34.493 99.9406 GPRESSURE: 4463000 122.435 -76.4535 -19.6949 -91.1629 96.9707 44.1569 -59.6785 8.47699 147.314 PRESSAVG: 4463000 12.2323 10.5915 19.6147 10.5915 -9.0489 -6.27963 19.6148 -6.27962 7.1722 GPRESSAVG: 4463000 12.2591 10.4531 19.4518 9.92346 -9.21673 -6.48578 19.4779 -5.65625 7.09554 TIMING: 4463000 CPU: 11636.3, 0.00256967/step Wall: 11636.3, 0.00256967/step, 3.95229 hours remaining, 212.089844 MB of memory in use. ENERGY: 4463000 598.0768 1796.3749 1723.9186 93.8959 -212894.3987 18449.6389 0.0000 0.0000 34214.6887 -156017.8049 296.7275 -190232.4936 -155929.8042 297.5719 85.7088 122.2400 560749.9911 3.4519 3.3793 PRESSURE: 4464000 173.007 214.018 -15.4578 214.018 -35.2889 87.5772 -15.4579 87.5768 7.03351 GPRESSURE: 4464000 179.551 171.504 -75.1476 191.979 22.9422 38.7425 6.60895 89.0927 31.7482 PRESSAVG: 4464000 16.0709 0.0925712 -20.6113 0.0926122 -40.2664 25.659 -20.6113 25.659 14.4574 GPRESSAVG: 4464000 15.7287 0.418399 -20.5423 0.128532 -40.1342 25.2123 -20.9481 25.3526 14.6425 TIMING: 4464000 CPU: 11638.9, 0.00257245/step Wall: 11638.9, 0.00257246/step, 3.95586 hours remaining, 212.089844 MB of memory in use. ENERGY: 4464000 581.7470 1744.2446 1705.8372 101.2561 -212565.1783 18385.5664 0.0000 0.0000 34375.3668 -155671.1602 298.1210 -190046.5270 -155576.5455 298.5696 48.2506 78.0805 560975.7208 -3.2460 -3.2543 LDB: ============= START OF LOAD BALANCING ============== 11642.9 LDB: ============== END OF LOAD BALANCING =============== 11642.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11642.9 LDB: ============= START OF LOAD BALANCING ============== 11643.2 LDB: Largest compute 5839 load 0.022697 is 19.0% of average load 0.119238 LDB: Average compute 0.001337 is 1.1% of average load 0.119238 LDB: TIME 11643.2 LOAD: AVG 0.119238 MAX 0.161848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.57 MB LDB: TIME 11643.2 LOAD: AVG 0.119238 MAX 0.161848 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.57 MB LDB: TIME 11643.2 LOAD: AVG 0.119238 MAX 0.161848 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11643.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 11643.2 Info: useSync: 0 useProxySync: 0 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4465000 WRITING COORDINATES TO RESTART FILE AT STEP 4465000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4465000 -142.925 -101.874 151.705 -101.873 18.4658 -29.9786 151.704 -29.9787 -170.835 GPRESSURE: 4465000 -135.143 -211.881 215.702 -44.3606 94.8929 3.82826 160.623 -81.9955 -153.078 PRESSAVG: 4465000 6.02647 -3.59588 -3.32434 -3.5959 -26.0014 17.4746 -3.32434 17.4746 1.82207 GPRESSAVG: 4465000 6.23413 -3.48614 -3.54554 -3.95348 -26.1552 17.9201 -3.15086 17.5108 1.64445 TIMING: 4465000 CPU: 11641.5, 0.00265628/step Wall: 11641.5, 0.00265628/step, 4.08404 hours remaining, 211.578125 MB of memory in use. ENERGY: 4465000 597.9176 1777.4523 1710.6655 98.1539 -212508.1994 18152.1925 0.0000 0.0000 34624.3792 -155547.4384 300.2806 -190171.8176 -155460.5554 298.3805 -98.4314 -64.4428 560049.7753 -6.0510 -6.0922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4465000 WRITING VELOCITIES TO RESTART FILE AT STEP 4465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4466000 -33.3868 -4.13876 160.985 -4.1378 67.3511 -2.6946 160.985 -2.69415 58.7445 GPRESSURE: 4466000 29.8242 10.4864 101.767 22.7907 83.9106 -25.2769 216.792 98.465 85.4366 PRESSAVG: 4466000 23.4312 -19.6798 5.46784 -19.6798 -25.3389 20.7871 5.46782 20.7871 -10.8289 GPRESSAVG: 4466000 23.4018 -19.8778 5.63082 -19.1872 -25.2126 20.7735 5.26738 20.927 -11.0836 TIMING: 4466000 CPU: 11644.1, 0.00257863/step Wall: 11644.1, 0.00257863/step, 3.96393 hours remaining, 211.578125 MB of memory in use. ENERGY: 4466000 629.4829 1763.5479 1733.2363 103.4083 -212655.3324 18503.6233 0.0000 0.0000 34311.6244 -155610.4095 297.5682 -189922.0339 -155520.1506 298.9752 30.9029 66.3905 562095.8139 -4.2455 -4.2982 PRESSURE: 4467000 122.498 -39.1738 -77.7569 -39.1728 41.9527 102.104 -77.7573 102.104 14.1666 GPRESSURE: 4467000 101.217 12.9659 -84.1822 -44.0594 89.7029 116.62 -30.7331 168.355 91.8735 PRESSAVG: 4467000 42.4694 9.56564 8.34093 9.56564 -34.8431 18.0638 8.3409 18.0638 11.7445 GPRESSAVG: 4467000 42.3202 9.68237 8.78449 9.54225 -34.6776 18.0702 7.9895 17.6131 12.0749 TIMING: 4467000 CPU: 11646.7, 0.00256875/step Wall: 11646.7, 0.00256875/step, 3.94803 hours remaining, 211.578125 MB of memory in use. ENERGY: 4467000 648.6734 1755.1638 1726.0321 95.0770 -212845.1980 18558.2075 0.0000 0.0000 34565.8773 -155496.1670 299.7732 -190062.0443 -155398.8783 299.0182 59.5390 94.2645 561261.9693 6.4569 6.5725 PRESSURE: 4468000 -132.97 34.2283 82.0928 34.2276 -59.394 47.4889 82.0937 47.4888 -141.041 GPRESSURE: 4468000 -160.466 -3.76347 112.451 49.9521 4.12557 83.6221 93.7829 -46.6144 -79.4088 PRESSAVG: 4468000 1.21517 18.1094 -11.4066 18.1094 -14.5368 18.247 -11.4066 18.247 29.2992 GPRESSAVG: 4468000 1.39152 17.9346 -11.7079 18.327 -14.5983 18.219 -11.0233 18.7161 29.2617 TIMING: 4468000 CPU: 11649.3, 0.00257438/step Wall: 11649.3, 0.00257438/step, 3.95597 hours remaining, 211.578125 MB of memory in use. ENERGY: 4468000 618.0338 1766.6283 1712.8311 91.3208 -211875.8139 17990.1875 0.0000 0.0000 34325.0880 -155371.7244 297.6850 -189696.8124 -155278.4222 298.6934 -111.1348 -78.5832 562273.7956 5.3258 5.3516 LDB: ============= START OF LOAD BALANCING ============== 11653.3 LDB: ============== END OF LOAD BALANCING =============== 11653.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11653.3 LDB: ============= START OF LOAD BALANCING ============== 11653.6 LDB: Largest compute 5839 load 0.023550 is 19.7% of average load 0.119245 LDB: Average compute 0.001339 is 1.1% of average load 0.119245 LDB: TIME 11653.6 LOAD: AVG 0.119245 MAX 0.159856 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.742 MB LDB: TIME 11653.6 LOAD: AVG 0.119245 MAX 0.159856 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: TIME 11653.6 LOAD: AVG 0.119245 MAX 0.159856 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11653.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11653.6 PRESSURE: 4469000 243.762 -58.2676 82.5811 -58.2667 99.7618 27.201 82.5813 27.1997 7.02503 GPRESSURE: 4469000 263.156 -74.896 6.60057 -3.48945 139.425 52.0772 127.824 44.0984 48.595 PRESSAVG: 4469000 30.6152 -5.26831 -0.807309 -5.2683 -12.2934 -13.3236 -0.807324 -13.3237 -18.9245 GPRESSAVG: 4469000 30.4361 -5.11385 -0.70907 -5.07484 -12.0096 -13.594 -1.01218 -13.3621 -18.9505 TIMING: 4469000 CPU: 11651.8, 0.00257785/step Wall: 11651.8, 0.00257785/step, 3.96058 hours remaining, 211.515625 MB of memory in use. ENERGY: 4469000 615.8061 1758.6594 1728.6016 95.2006 -212838.6752 18753.1514 0.0000 0.0000 34722.6189 -155164.6372 301.1326 -189887.2561 -155064.4533 299.1022 116.8496 150.3919 563510.0983 -0.2009 -0.1747 WRITING COORDINATES TO DCD FILE MD.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: 4470000 -224.42 -28.7455 51.9058 -28.7463 35.3327 -134.234 51.9063 -134.234 -300.759 GPRESSURE: 4470000 -227.369 -2.76541 4.9678 -40.6928 40.4983 -112.998 65.1924 -138.359 -211.366 PRESSAVG: 4470000 11.372 17.2166 -2.28521 17.2166 0.135805 8.79659 -2.28522 8.79663 -0.145603 GPRESSAVG: 4470000 11.4369 16.9392 -2.23955 16.9647 -0.0520356 9.21668 -2.22544 8.60101 -0.364836 TIMING: 4470000 CPU: 11654.4, 0.00258913/step Wall: 11654.4, 0.00258913/step, 3.9772 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: 4470000 589.2547 1792.1159 1721.4514 105.1184 -212325.1031 18016.9592 0.0000 0.0000 34528.1279 -155572.0755 299.4458 -190100.2034 -155477.4246 299.6937 -163.2820 -132.7454 562492.6495 3.7874 3.6734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4470000 PRESSURE: 4471000 -42.9621 72.7709 -53.3014 72.771 -140.468 43.2749 -53.3017 43.2745 -213.384 GPRESSURE: 4471000 35.5698 149.706 -156.671 151.174 -137.937 96.9654 -25.8496 39.325 -198.647 PRESSAVG: 4471000 3.68852 33.2728 28.2837 33.2728 15.5698 -21.981 28.2838 -21.981 -36.0458 GPRESSAVG: 4471000 3.75407 33.6088 27.8995 33.2483 15.7789 -21.9258 28.4798 -21.8714 -36.1944 TIMING: 4471000 CPU: 11657, 0.0025745/step Wall: 11657, 0.0025745/step, 3.95401 hours remaining, 211.644531 MB of memory in use. ENERGY: 4471000 582.0223 1781.1120 1712.8050 94.7059 -212334.1770 18011.5964 0.0000 0.0000 34412.2840 -155739.6514 298.4412 -190151.9354 -155651.5268 298.3590 -132.2714 -100.3381 561443.8521 -5.5958 -5.5538 PRESSURE: 4472000 55.8803 -45.3615 37.9216 -45.3618 -207.829 52.4752 37.9218 52.4768 -11.5499 GPRESSURE: 4472000 49.2609 -15.6482 -26.3051 -21.6993 -109.674 68.2384 96.6961 -32.6194 4.76617 PRESSAVG: 4472000 24.094 -22.2014 -7.29719 -22.2014 -16.9797 20.4842 -7.29723 20.4842 -16.1531 GPRESSAVG: 4472000 23.9774 -22.1343 -7.00738 -21.8213 -16.7956 20.4106 -7.29474 20.6924 -15.9321 TIMING: 4472000 CPU: 11659.6, 0.00257333/step Wall: 11659.6, 0.00257333/step, 3.9515 hours remaining, 211.644531 MB of memory in use. ENERGY: 4472000 549.8247 1750.2695 1713.2661 99.1619 -212366.0489 18159.8962 0.0000 0.0000 34205.3149 -155888.3154 296.6462 -190093.6303 -155792.0625 298.3165 -54.4994 -18.5491 562312.5996 -3.0129 -2.9168 LDB: ============= START OF LOAD BALANCING ============== 11663.6 LDB: ============== END OF LOAD BALANCING =============== 11663.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11663.6 LDB: ============= START OF LOAD BALANCING ============== 11663.9 LDB: Largest compute 5839 load 0.023864 is 20.0% of average load 0.119201 LDB: Average compute 0.001335 is 1.1% of average load 0.119201 LDB: TIME 11663.9 LOAD: AVG 0.119201 MAX 0.160465 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.031 MB LDB: TIME 11663.9 LOAD: AVG 0.119201 MAX 0.160465 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: TIME 11663.9 LOAD: AVG 0.119201 MAX 0.160465 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: ============== END OF LOAD BALANCING =============== 11663.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11663.9 PRESSURE: 4473000 -217.151 -101.398 164.578 -101.398 -112.986 -75.5792 164.578 -75.5794 -75.3612 GPRESSURE: 4473000 -226.989 -98.5118 106.485 5.43695 -39.6394 -164.136 163.2 75.0453 -45.7375 PRESSAVG: 4473000 -18.6589 20.4177 5.29991 20.4177 28.6399 -2.79502 5.29992 -2.79502 -8.0718 GPRESSAVG: 4473000 -18.854 20.8242 4.9886 20.0651 28.5953 -3.33311 5.50526 -2.83712 -7.86469 TIMING: 4473000 CPU: 11662.2, 0.00258746/step Wall: 11662.2, 0.00258746/step, 3.97246 hours remaining, 212.859375 MB of memory in use. ENERGY: 4473000 627.5278 1749.4218 1723.5972 102.1055 -212683.0501 18086.0748 0.0000 0.0000 34199.9292 -156194.3938 296.5995 -190394.3231 -156102.0584 297.8598 -135.1661 -104.1219 561175.9501 0.6364 0.6255 PRESSURE: 4474000 177.406 66.3583 -199.82 66.3599 29.3814 -136.301 -199.819 -136.302 -223.567 GPRESSURE: 4474000 160.414 105.893 -114.398 113.911 93.9347 -174.911 -217.456 -92.0726 -167.202 PRESSAVG: 4474000 18.181 23.0301 -11.3244 23.0301 -9.18945 -0.0190208 -11.3244 -0.0189939 -11.5412 GPRESSAVG: 4474000 18.0996 22.9812 -11.131 23.0956 -8.77057 0.554508 -11.5671 -0.445054 -11.712 TIMING: 4474000 CPU: 11664.7, 0.00257229/step Wall: 11664.7, 0.00257229/step, 3.94846 hours remaining, 212.929688 MB of memory in use. ENERGY: 4474000 585.7423 1784.2346 1739.1715 108.3370 -212969.2220 18273.8569 0.0000 0.0000 34619.7105 -155858.1694 300.2401 -190477.8799 -155758.4276 297.8218 -5.5933 29.0489 559413.8829 -0.8499 -0.7943 WRITING COORDINATES TO DCD FILE MD.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: 4475000 420.873 72.5623 68.6465 72.5619 -431.337 32.3907 68.6454 32.3918 -67.7443 GPRESSURE: 4475000 404.179 101.916 5.64233 38.3799 -404.37 -5.77484 93.7083 42.8252 23.4946 PRESSAVG: 4475000 -18.0466 28.7817 10.4524 28.7817 9.08198 -2.82796 10.4524 -2.82801 21.0464 GPRESSAVG: 4475000 -17.9684 28.5172 10.5188 29.0552 8.86636 -2.83918 10.0328 -2.94875 21.2893 TIMING: 4475000 CPU: 11667.3, 0.00258979/step Wall: 11667.3, 0.00258979/step, 3.97461 hours remaining, 213.054688 MB of memory in use. ENERGY: 4475000 651.8800 1790.3971 1743.2002 114.1374 -212636.4614 18323.0115 0.0000 0.0000 34613.2888 -155400.5464 300.1844 -190013.8352 -155310.0301 299.1074 -26.0695 7.7677 560961.5459 4.0273 4.0624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4475000 PRESSURE: 4476000 -312.374 -29.8108 -50.7549 -29.8104 -171.729 112.554 -50.7547 112.554 12.0204 GPRESSURE: 4476000 -256.502 -24.6862 -46.7393 -16.6627 -132.381 69.331 -75.7045 94.0496 16.9337 PRESSAVG: 4476000 31.0645 1.0081 -21.4322 1.00802 -16.8666 -29.0615 -21.4321 -29.0615 -8.0832 GPRESSAVG: 4476000 31.1346 1.19083 -21.733 1.33021 -16.9973 -28.9251 -20.9575 -28.3153 -8.35766 TIMING: 4476000 CPU: 11669.9, 0.0025724/step Wall: 11669.9, 0.0025724/step, 3.9472 hours remaining, 213.054688 MB of memory in use. ENERGY: 4476000 610.8849 1784.7551 1723.7769 102.4777 -212111.4111 18096.4654 0.0000 0.0000 34479.8144 -155313.2367 299.0268 -189793.0511 -155226.9615 299.3370 -157.3607 -123.9831 561832.1397 2.0382 1.9266 LDB: ============= START OF LOAD BALANCING ============== 11673.9 LDB: ============== END OF LOAD BALANCING =============== 11673.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11673.9 LDB: ============= START OF LOAD BALANCING ============== 11674.2 LDB: Largest compute 5839 load 0.023227 is 19.5% of average load 0.119263 LDB: Average compute 0.001336 is 1.1% of average load 0.119263 LDB: TIME 11674.2 LOAD: AVG 0.119263 MAX 0.163309 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.289 MB LDB: TIME 11674.2 LOAD: AVG 0.119263 MAX 0.163309 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: TIME 11674.2 LOAD: AVG 0.119263 MAX 0.163309 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: ============== END OF LOAD BALANCING =============== 11674.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11674.2 PRESSURE: 4477000 6.99384 88.5377 -10.4713 88.5378 8.44291 37.0297 -10.4717 37.0277 54.8072 GPRESSURE: 4477000 104.092 122.156 4.60553 165.307 10.5821 -50.7429 -73.6073 74.4249 56.2569 PRESSAVG: 4477000 -12.6137 5.74629 -4.99822 5.74629 -1.73057 1.60916 -4.99822 1.60913 5.65662 GPRESSAVG: 4477000 -12.4642 5.88852 -4.75873 5.33588 -1.95365 1.5603 -5.9321 1.67798 5.61973 TIMING: 4477000 CPU: 11672.5, 0.00257733/step Wall: 11672.5, 0.00257733/step, 3.95406 hours remaining, 210.746094 MB of memory in use. ENERGY: 4477000 602.5592 1795.3355 1735.7523 112.1510 -212722.4481 18371.4905 0.0000 0.0000 34427.8472 -155677.3123 298.5761 -190105.1596 -155583.1996 298.7296 23.4147 56.9768 560092.0332 -2.8959 -2.9327 PRESSURE: 4478000 -13.5487 -4.85764 60.6271 -4.85767 -18.4845 43.3904 60.6257 43.389 259.678 GPRESSURE: 4478000 3.80746 -40.8092 33.8299 21.8859 16.0131 15.053 47.2927 52.848 312.071 PRESSAVG: 4478000 -7.84779 -15.1384 -21.7894 -15.1385 22.6303 -2.47673 -21.7894 -2.47671 -12.8345 GPRESSAVG: 4478000 -8.35914 -15.1402 -21.5682 -14.9103 22.7225 -2.40242 -21.4003 -2.70399 -12.5889 TIMING: 4478000 CPU: 11675, 0.00256162/step Wall: 11675, 0.00256162/step, 3.92925 hours remaining, 210.746094 MB of memory in use. ENERGY: 4478000 626.2102 1751.1356 1757.2446 103.3329 -212654.5329 18390.8102 0.0000 0.0000 34613.6213 -155412.1782 300.1873 -190025.7995 -155323.2946 299.1443 75.8816 110.6306 560477.9752 0.6493 0.5915 PRESSURE: 4479000 158.867 -27.5894 8.01049 -27.59 195.279 -48.6587 8.00996 -48.6586 -150.702 GPRESSURE: 4479000 161.712 -72.9195 112.859 -32.4276 240.719 -115.369 -47.7215 -89.8602 -103.372 PRESSAVG: 4479000 8.64801 15.1995 12.212 15.1996 23.9898 1.05509 12.2119 1.05512 -20.7274 GPRESSAVG: 4479000 8.8305 15.326 11.9245 14.9308 23.8825 1.07469 12.3942 1.1125 -20.7285 TIMING: 4479000 CPU: 11677.6, 0.00256404/step Wall: 11677.6, 0.00256404/step, 3.93224 hours remaining, 210.746094 MB of memory in use. ENERGY: 4479000 620.9283 1756.0775 1736.7833 102.8769 -212445.3287 18406.8426 0.0000 0.0000 34644.5808 -155177.2392 300.4558 -189821.8200 -155075.7764 299.7857 67.8148 99.6862 561796.9266 3.9701 3.9948 PRESSURE: 4480000 -341.046 50.4783 44.2323 50.4793 -76.3296 -181.998 44.2335 -181.997 77.3329 GPRESSURE: 4480000 -364.46 -45.3725 80.1407 98.2505 -7.74306 -185.411 40.034 -158.042 129.087 PRESSAVG: 4480000 -0.48498 17.2033 -15.2619 17.2033 28.5078 -17.5606 -15.2619 -17.5605 -44.7174 GPRESSAVG: 4480000 -0.415885 17.45 -15.5654 17.0285 28.3444 -17.6166 -15.1246 -17.7258 -44.8189 TIMING: 4480000 CPU: 11680.2, 0.00257567/step Wall: 11680.2, 0.00257567/step, 3.94936 hours remaining, 210.746094 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: 4480000 619.8628 1791.5959 1755.5830 104.2309 -212142.6238 17937.4562 0.0000 0.0000 34742.9690 -155190.9261 301.3090 -189933.8951 -155096.5783 299.8513 -113.3475 -81.0386 560990.1860 -5.5648 -5.6301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4480000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4480000 WRITING COORDINATES TO RESTART FILE AT STEP 4480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11684.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11684.3 LDB: =============== DONE WITH MIGRATION ================ 11684.3 LDB: ============= START OF LOAD BALANCING ============== 11684.5 LDB: Largest compute 5839 load 0.024625 is 20.7% of average load 0.119186 LDB: Average compute 0.001340 is 1.1% of average load 0.119186 LDB: TIME 11684.5 LOAD: AVG 0.119186 MAX 0.164676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.262 MB LDB: TIME 11684.5 LOAD: AVG 0.119186 MAX 0.164676 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 11684.5 LOAD: AVG 0.119186 MAX 0.164676 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: ============== END OF LOAD BALANCING =============== 11684.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11684.6 PRESSURE: 4481000 52.3312 80.5322 -146.533 80.5322 105.399 -32.282 -146.533 -32.2835 46.2015 GPRESSURE: 4481000 24.8739 69.8655 -118.298 69.3505 171.828 -82.4169 -171.996 -28.6422 93.1098 PRESSAVG: 4481000 -2.42472 -21.3292 8.92909 -21.3292 13.2024 9.29023 8.92907 9.29023 2.24373 GPRESSAVG: 4481000 -2.54451 -21.1754 9.01438 -21.3303 13.4882 9.18082 8.56697 9.09426 2.26405 TIMING: 4481000 CPU: 11682.8, 0.00266039/step Wall: 11682.8, 0.00266039/step, 4.07852 hours remaining, 211.257812 MB of memory in use. ENERGY: 4481000 607.5197 1747.2167 1763.1847 113.4072 -211932.0563 18185.4954 0.0000 0.0000 34593.2953 -154921.9373 300.0110 -189515.2326 -154826.5854 300.4848 67.9772 96.6040 562533.2314 4.3405 4.4026 PRESSURE: 4482000 -298.744 -64.3183 13.0105 -64.3174 -256.439 30.3586 13.0094 30.3598 71.2851 GPRESSURE: 4482000 -234.306 -26.3867 35.2424 -105.388 -257.183 4.40024 -13.0901 55.7076 110.295 PRESSAVG: 4482000 30.1694 -11.2599 -25.0591 -11.2599 -13.8427 15.5075 -25.0591 15.5075 -29.4119 GPRESSAVG: 4482000 30.3795 -11.3444 -25.2263 -11.2155 -13.9534 15.5054 -25.0282 16.2515 -29.4215 TIMING: 4482000 CPU: 11685.4, 0.00257477/step Wall: 11685.4, 0.00257477/step, 3.94655 hours remaining, 211.257812 MB of memory in use. ENERGY: 4482000 591.2987 1798.5414 1768.7754 91.5610 -211680.2070 17965.7291 0.0000 0.0000 34797.5044 -154666.7971 301.7820 -189464.3015 -154573.5449 300.7062 -161.2993 -127.0645 563711.0864 -4.3617 -4.3318 PRESSURE: 4483000 107.086 34.258 78.1312 34.2571 -55.5389 -12.9825 78.1321 -12.9823 84.3072 GPRESSURE: 4483000 144.198 40.5276 175.747 -16.2583 -8.86077 1.04828 10.3239 -58.2062 110.384 PRESSAVG: 4483000 24.1142 14.7465 18.0108 14.7465 -23.9628 -18.0962 18.0108 -18.0962 -15.0054 GPRESSAVG: 4483000 23.6985 14.8257 18.1577 14.6091 -23.8206 -17.1818 18.6127 -18.3538 -14.9114 TIMING: 4483000 CPU: 11688, 0.0025821/step Wall: 11688, 0.0025821/step, 3.95706 hours remaining, 211.257812 MB of memory in use. ENERGY: 4483000 607.9658 1782.4280 1757.5495 98.8045 -212218.5614 18339.4812 0.0000 0.0000 34615.6865 -155016.6459 300.2052 -189632.3324 -154928.3968 300.9367 45.2847 81.9072 561859.4616 -4.9513 -5.0112 PRESSURE: 4484000 -194.814 28.1394 5.47147 28.1388 48.7064 65.5433 5.47165 65.5422 33.7528 GPRESSURE: 4484000 -167.002 71.2746 14.6094 36.1676 98.9355 79.1481 -2.19313 1.32065 52.228 PRESSAVG: 4484000 17.7947 0.886322 21.0908 0.886366 -3.01072 -14.9084 21.0908 -14.9084 -20.6432 GPRESSAVG: 4484000 18.1816 0.142827 21.2185 1.29268 -3.21441 -15.3695 21.0671 -15.2618 -20.892 TIMING: 4484000 CPU: 11690.6, 0.00258112/step Wall: 11690.6, 0.00258112/step, 3.95485 hours remaining, 211.257812 MB of memory in use. ENERGY: 4484000 574.3511 1784.8541 1747.9914 106.8403 -212161.9638 18269.9209 0.0000 0.0000 34496.6110 -155181.3951 299.1725 -189678.0061 -155082.7004 299.5346 -37.4514 -5.2795 561143.4694 -1.9531 -1.9749 LDB: ============= START OF LOAD BALANCING ============== 11694.6 LDB: ============== END OF LOAD BALANCING =============== 11694.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11694.6 LDB: ============= START OF LOAD BALANCING ============== 11694.9 LDB: Largest compute 5839 load 0.024414 is 20.5% of average load 0.119207 LDB: Average compute 0.001334 is 1.1% of average load 0.119207 LDB: TIME 11694.9 LOAD: AVG 0.119207 MAX 0.165821 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 11694.9 LOAD: AVG 0.119207 MAX 0.165821 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: TIME 11694.9 LOAD: AVG 0.119207 MAX 0.165821 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.031 MB LDB: ============== END OF LOAD BALANCING =============== 11694.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11694.9 PRESSURE: 4485000 -210.572 -103.047 93.8093 -103.048 -340.711 220.267 93.8098 220.267 -188.389 GPRESSURE: 4485000 -181.813 -135.514 160.716 -76.9792 -295.253 218.258 105.747 162.826 -164.721 PRESSAVG: 4485000 -3.14326 7.93969 6.45246 7.9397 0.959151 19.7236 6.45245 19.7236 0.885347 GPRESSAVG: 4485000 -3.29142 8.53115 6.67227 7.50359 0.875539 19.5175 6.24337 20.1454 0.80475 TIMING: 4485000 CPU: 11693.2, 0.00258581/step Wall: 11693.2, 0.00258581/step, 3.96132 hours remaining, 210.546875 MB of memory in use. ENERGY: 4485000 604.8942 1793.8223 1717.6542 95.4901 -212124.2428 17899.0368 0.0000 0.0000 34874.9858 -155138.3594 302.4540 -190013.3452 -155036.1922 299.5810 -246.5573 -213.9290 561875.8050 -0.4329 -0.5370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4485000 WRITING COORDINATES TO DCD FILE MD.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 -109.861 -85.3953 -1.88653 -85.3943 179.961 -120.821 -1.88673 -120.821 169.808 GPRESSURE: 4486000 -5.3827 -57.4461 -1.02992 -77.5542 190.249 -90.1298 -27.4101 -180.868 165.638 PRESSAVG: 4486000 15.1873 -16.8322 -12.6605 -16.8322 -27.2075 -20.5944 -12.6604 -20.5944 0.121876 GPRESSAVG: 4486000 15.0836 -17.419 -12.5038 -16.729 -26.814 -20.3915 -12.8729 -20.5744 0.0651943 TIMING: 4486000 CPU: 11695.8, 0.00260565/step Wall: 11695.8, 0.00260565/step, 3.99098 hours remaining, 210.546875 MB of memory in use. ENERGY: 4486000 595.2997 1761.9335 1731.2739 100.5130 -212739.3459 18469.2231 0.0000 0.0000 34624.6788 -155456.4238 300.2832 -190081.1026 -155359.0007 299.2830 79.9693 116.8349 560193.5303 -3.9661 -3.8884 PRESSURE: 4487000 136.697 -17.6777 -6.22214 -17.6768 -133.956 -36.893 -6.22285 -36.8935 0.331329 GPRESSURE: 4487000 227.416 -70.8523 -51.5749 -55.9613 -89.358 20.9192 63.85 -38.1726 -49.0602 PRESSAVG: 4487000 -30.3291 -14.0633 -28.208 -14.0633 24.7225 11.2223 -28.208 11.2223 -21.458 GPRESSAVG: 4487000 -30.192 -14.2943 -28.8383 -13.7191 24.5035 11.1182 -27.8175 11.1753 -21.2674 TIMING: 4487000 CPU: 11698.3, 0.00256758/step Wall: 11698.3, 0.00256758/step, 3.93197 hours remaining, 210.546875 MB of memory in use. ENERGY: 4487000 592.6455 1746.2640 1742.2342 92.0357 -212435.2929 18340.4702 0.0000 0.0000 34268.3582 -155653.2851 297.1930 -189921.6433 -155555.6717 298.8741 1.0240 29.6661 562502.0966 -9.0215 -8.9853 PRESSURE: 4488000 -86.4383 35.9848 -41.5296 35.9846 47.3305 210.099 -41.5292 210.1 -80.398 GPRESSURE: 4488000 -70.6741 56.2132 -0.475306 59.4955 98.0312 241.219 -101.422 92.3994 -58.5794 PRESSAVG: 4488000 -2.57733 -13.4422 13.7179 -13.4422 7.20357 -0.145341 13.7179 -0.145387 -1.68182 GPRESSAVG: 4488000 -2.78482 -13.4273 14.2285 -13.6615 7.13096 -0.296405 13.4802 -0.13059 -1.54439 TIMING: 4488000 CPU: 11700.9, 0.00256824/step Wall: 11700.9, 0.00256824/step, 3.93226 hours remaining, 210.546875 MB of memory in use. ENERGY: 4488000 587.9606 1775.9494 1760.3132 101.7825 -212529.1543 18118.2626 0.0000 0.0000 34436.3778 -155748.5081 298.6501 -190184.8859 -155654.7978 298.6058 -39.8353 -10.4074 561108.7724 0.9815 0.9339 LDB: ============= START OF LOAD BALANCING ============== 11704.9 LDB: ============== END OF LOAD BALANCING =============== 11704.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11704.9 LDB: ============= START OF LOAD BALANCING ============== 11705.2 LDB: Largest compute 5839 load 0.025183 is 21.1% of average load 0.119376 LDB: Average compute 0.001341 is 1.1% of average load 0.119376 LDB: TIME 11705.2 LOAD: AVG 0.119376 MAX 0.164032 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 11705.2 LOAD: AVG 0.119376 MAX 0.164032 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 11705.2 LOAD: AVG 0.119376 MAX 0.164032 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 11705.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11705.2 PRESSURE: 4489000 156.466 47.6677 -167.186 47.6671 109.748 -18.8982 -167.186 -18.9001 108.662 GPRESSURE: 4489000 222.83 81.227 -165.381 -26.1266 135.509 -60.5134 -114.925 -40.5874 120.727 PRESSAVG: 4489000 -27.4794 -2.93605 -10.6327 -2.93604 13.6412 8.66156 -10.6326 8.66154 31.5147 GPRESSAVG: 4489000 -27.5545 -2.81764 -10.9045 -2.97215 13.5346 8.86331 -10.4938 8.46411 31.6682 TIMING: 4489000 CPU: 11703.5, 0.00259506/step Wall: 11703.5, 0.00259506/step, 3.97261 hours remaining, 210.746094 MB of memory in use. ENERGY: 4489000 599.9662 1784.7384 1757.7470 103.6299 -212618.5111 18366.9434 0.0000 0.0000 34501.7579 -155503.7284 299.2171 -190005.4862 -155415.2121 299.0596 124.9588 159.6886 561449.9904 5.8921 5.8828 PRESSURE: 4490000 171.697 67.0561 16.614 67.0564 299.812 -140.604 16.6154 -140.604 -73.3544 GPRESSURE: 4490000 167.076 85.0897 76.9604 42.58 362.535 -85.4581 27.4263 -162.579 -24.129 PRESSAVG: 4490000 -0.00586629 19.2465 -17.3847 19.2465 19.7789 -9.87488 -17.3847 -9.87486 -7.99666 GPRESSAVG: 4490000 0.277035 18.9195 -17.7557 19.1176 19.7268 -9.88796 -17.1861 -9.93472 -8.15153 TIMING: 4490000 CPU: 11706.1, 0.00257466/step Wall: 11706.1, 0.00257466/step, 3.94066 hours remaining, 210.945312 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: 4490000 625.3446 1813.6940 1747.1651 92.9654 -212431.4927 18517.2980 0.0000 0.0000 34601.9176 -155033.1081 300.0858 -189635.0256 -154945.9498 299.8386 132.7182 168.4941 561619.6557 3.9255 3.9508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4490000 WRITING COORDINATES TO DCD FILE MD.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 53.7475 107.381 -153.236 107.381 115.167 120.39 -153.236 120.39 -266.494 GPRESSURE: 4491000 82.5272 161.624 -151.49 85.5929 138.481 231.02 -142.118 78.5165 -227.083 PRESSAVG: 4491000 1.18406 30.6802 -20.4623 30.6802 9.86729 15.0332 -20.4623 15.0332 -5.47609 GPRESSAVG: 4491000 0.921637 31.1799 -20.2296 30.7773 9.96855 15.356 -20.6455 15.1795 -5.30416 TIMING: 4491000 CPU: 11708.7, 0.00259702/step Wall: 11708.7, 0.00259702/step, 3.97416 hours remaining, 211.070312 MB of memory in use. ENERGY: 4491000 606.3055 1767.9552 1738.6731 90.9321 -211856.6385 18037.4733 0.0000 0.0000 34652.4987 -154962.8006 300.5244 -189615.2993 -154866.8401 299.9113 -32.5267 -2.0251 563410.0046 1.8584 1.8620 PRESSURE: 4492000 -162.114 217.799 37.9249 217.798 3.81957 -19.5075 37.9245 -19.5075 -83.7975 GPRESSURE: 4492000 -66.2826 252.103 38.338 96.3132 17.7496 -16.7041 38.7098 -74.7337 -87.13 PRESSAVG: 4492000 17.068 1.59359 -21.6798 1.59359 28.3184 17.5911 -21.6797 17.5911 -40.382 GPRESSAVG: 4492000 17.1811 1.60282 -22.0787 1.46024 28.4586 17.4999 -21.3982 17.2979 -40.5147 TIMING: 4492000 CPU: 11711.2, 0.00257072/step Wall: 11711.2, 0.00257072/step, 3.9332 hours remaining, 211.070312 MB of memory in use. ENERGY: 4492000 602.5647 1796.0784 1759.9050 96.2648 -211795.2115 18078.0542 0.0000 0.0000 34423.7278 -155038.6166 298.5404 -189462.3444 -154946.1237 299.6531 -80.6974 -45.2210 563409.6393 1.6681 1.7083 LDB: ============= START OF LOAD BALANCING ============== 11715.3 LDB: ============== END OF LOAD BALANCING =============== 11715.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11715.3 LDB: ============= START OF LOAD BALANCING ============== 11715.5 LDB: Largest compute 5839 load 0.024679 is 20.7% of average load 0.119338 LDB: Average compute 0.001339 is 1.1% of average load 0.119338 LDB: TIME 11715.5 LOAD: AVG 0.119338 MAX 0.167993 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 11715.5 LOAD: AVG 0.119338 MAX 0.167993 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: TIME 11715.5 LOAD: AVG 0.119338 MAX 0.167993 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11715.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11715.5 PRESSURE: 4493000 192.957 31.0026 48.031 31.003 328.985 -52.8269 48.0317 -52.8272 -27.4374 GPRESSURE: 4493000 226.646 20.8549 99.7176 91.0146 369.533 -84.1597 103.294 -26.7376 0.487744 PRESSAVG: 4493000 22.5298 5.16937 -19.8241 5.16934 -22.5483 23.5802 -19.824 23.5802 -18.4787 GPRESSAVG: 4493000 22.458 4.42058 -19.4733 5.4124 -22.5278 23.25 -20.1384 24.1415 -18.4742 TIMING: 4493000 CPU: 11713.8, 0.00257883/step Wall: 11713.8, 0.00257883/step, 3.9449 hours remaining, 211.058594 MB of memory in use. ENERGY: 4493000 609.9494 1774.2827 1745.1591 104.4383 -212674.9829 18438.4155 0.0000 0.0000 34897.7708 -155104.9671 302.6516 -190002.7379 -155019.0921 300.0636 164.8350 198.8887 560104.8741 -6.1657 -6.1813 PRESSURE: 4494000 437.416 -91.1836 -80.9612 -91.1855 -67.2091 39.0483 -80.9603 39.0492 -147.724 GPRESSURE: 4494000 441.613 -57.0363 -56.8197 18.025 -22.3909 -41.2107 -118.843 47.6275 -94.4151 PRESSAVG: 4494000 15.1651 3.45842 0.202572 3.45837 -19.4408 17.2187 0.202575 17.2187 9.04135 GPRESSAVG: 4494000 14.9979 4.07392 0.151789 3.54285 -19.6729 17.5151 0.157836 17.2429 9.42409 TIMING: 4494000 CPU: 11716.4, 0.0025733/step Wall: 11716.4, 0.0025733/step, 3.93572 hours remaining, 211.058594 MB of memory in use. ENERGY: 4494000 574.1592 1789.4102 1711.1894 100.7773 -212372.6740 18377.0182 0.0000 0.0000 34545.5803 -155274.5396 299.5972 -189820.1199 -155179.1541 299.4980 74.1609 108.2690 562468.9052 1.5885 1.5830 WRITING COORDINATES TO DCD FILE MD.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: 4495000 16.2852 35.0412 2.24786 35.0421 -45.3418 35.9187 2.2478 35.9183 -202.492 GPRESSURE: 4495000 32.7539 56.4808 -31.788 47.0665 -11.2766 -49.8598 29.6839 118.198 -149.618 PRESSAVG: 4495000 19.7263 18.1358 -8.67047 18.1358 -2.23729 -14.159 -8.67042 -14.159 -17.3912 GPRESSAVG: 4495000 19.7554 18.1361 -8.46368 18.203 -2.19699 -14.1215 -8.93166 -14.3943 -17.6109 TIMING: 4495000 CPU: 11719.2, 0.00279792/step Wall: 11719.2, 0.00279792/step, 4.27848 hours remaining, 211.058594 MB of memory in use. ENERGY: 4495000 607.9570 1761.2387 1723.9061 92.3879 -212088.3986 18235.7893 0.0000 0.0000 34458.9477 -155208.1719 298.8459 -189667.1196 -155122.2378 299.9985 -77.1828 -42.7137 562291.2473 0.0326 -0.0175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4495000 PRESSURE: 4496000 -298.729 -114.27 110.257 -114.269 -107.783 -139.809 110.257 -139.808 -4.10459 GPRESSURE: 4496000 -219.945 -63.6415 58.17 -67.5993 -96.3436 -124.871 227.677 -135.081 -18.036 PRESSAVG: 4496000 -6.32305 -6.53252 13.3539 -6.53254 37.876 27.1332 13.3539 27.1332 -23.4774 GPRESSAVG: 4496000 -6.598 -6.17705 12.9911 -6.62843 38.0349 26.6667 14.0977 27.6112 -23.7195 TIMING: 4496000 CPU: 11721.8, 0.00257211/step Wall: 11721.8, 0.00257211/step, 3.93247 hours remaining, 211.058594 MB of memory in use. ENERGY: 4496000 596.3414 1785.7581 1749.1199 110.0554 -211970.1405 18011.6372 0.0000 0.0000 34553.6375 -155163.5910 299.6671 -189717.2285 -155072.2003 299.6724 -136.8720 -111.4416 562364.0448 2.6918 2.5725 LDB: ============= START OF LOAD BALANCING ============== 11725.8 LDB: ============== END OF LOAD BALANCING =============== 11725.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11725.8 LDB: ============= START OF LOAD BALANCING ============== 11726.1 LDB: Largest compute 5839 load 0.023935 is 20.1% of average load 0.119264 LDB: Average compute 0.001342 is 1.1% of average load 0.119264 LDB: TIME 11726.1 LOAD: AVG 0.119264 MAX 0.165784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.32 MB LDB: TIME 11726.1 LOAD: AVG 0.119264 MAX 0.165784 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: TIME 11726.1 LOAD: AVG 0.119264 MAX 0.165784 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11726.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11726.1 PRESSURE: 4497000 -169.539 -68.2373 14.4945 -68.2367 75.3143 60.219 14.4942 60.2185 110.679 GPRESSURE: 4497000 -181.949 -63.5203 -62.0884 -13.1233 159.046 19.473 88.9775 42.4983 148.401 PRESSAVG: 4497000 -3.03635 11.5233 -21.316 11.5233 10.9765 2.58124 -21.316 2.58121 -3.05301 GPRESSAVG: 4497000 -3.27331 11.06 -21.4938 11.8521 11.1238 2.81105 -21.1541 2.16756 -2.92626 TIMING: 4497000 CPU: 11724.4, 0.00259554/step Wall: 11724.4, 0.00259554/step, 3.96757 hours remaining, 210.234375 MB of memory in use. ENERGY: 4497000 599.4995 1817.3767 1740.4112 95.5254 -212386.2690 18311.3071 0.0000 0.0000 34459.9008 -155362.2482 298.8541 -189822.1490 -155275.9703 299.1792 5.4848 41.8325 561496.8392 1.6290 1.6414 PRESSURE: 4498000 -101.862 -44.4136 17.4329 -44.4131 -144.128 12.043 17.4316 12.0433 -210.803 GPRESSURE: 4498000 -81.8007 -33.9175 11.762 -105.94 -112.836 47.5138 20.7277 7.07568 -155.313 PRESSAVG: 4498000 1.32191 0.208998 -60.4197 0.20902 -3.0112 10.0596 -60.4197 10.0596 5.94404 GPRESSAVG: 4498000 1.62615 0.0828248 -60.3229 -0.24958 -3.33028 10.0448 -60.6187 10.2633 6.08632 TIMING: 4498000 CPU: 11726.9, 0.00257987/step Wall: 11726.9, 0.00257987/step, 3.9429 hours remaining, 210.234375 MB of memory in use. ENERGY: 4498000 623.0714 1760.6725 1731.3179 105.3576 -212155.1256 17980.4508 0.0000 0.0000 34329.6559 -155624.5997 297.7246 -189954.2555 -155536.6809 298.8737 -152.2641 -116.6498 563039.4823 1.4182 1.4607 PRESSURE: 4499000 -91.8421 65.5541 130.995 65.5531 -154.933 7.79726 130.994 7.79639 52.3794 GPRESSURE: 4499000 -73.2837 40.3997 125.604 75.7764 -99.7813 18.7473 221.756 -46.4513 57.5486 PRESSAVG: 4499000 19.0661 -19.6462 8.63199 -19.6462 -29.168 16.5774 8.63198 16.5774 22.2441 GPRESSAVG: 4499000 19.1283 -19.0106 9.07151 -19.8648 -29.1586 16.6051 8.32858 16.5043 22.177 TIMING: 4499000 CPU: 11729.5, 0.00257652/step Wall: 11729.5, 0.00257652/step, 3.93707 hours remaining, 210.234375 MB of memory in use. ENERGY: 4499000 618.3057 1784.5298 1730.0284 92.7846 -212374.6274 18125.9946 0.0000 0.0000 34718.9285 -155304.0558 301.1006 -190022.9843 -155212.8069 299.0957 -64.7986 -38.5055 560669.5977 4.0474 4.0489 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4500000 WRITING COORDINATES TO RESTART FILE AT STEP 4500000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4500000 -79.6779 81.9737 61.8387 81.9732 45.8822 -9.0123 61.838 -9.0117 47.9411 GPRESSURE: 4500000 -46.7354 15.2651 170.881 99.9021 101.039 14.4258 -9.8895 -1.13139 57.818 PRESSAVG: 4500000 9.08216 -25.09 1.62277 -25.0901 37.5275 -7.55747 1.62282 -7.55749 -35.2316 GPRESSAVG: 4500000 9.31335 -25.3209 2.04494 -24.3692 37.462 -7.61562 1.52654 -7.44479 -35.3317 TIMING: 4500000 CPU: 11732.1, 0.00260934/step Wall: 11732.1, 0.00260934/step, 3.9865 hours remaining, 210.234375 MB of memory 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 634.3477 1747.2824 1731.9652 101.4448 -212492.7839 18323.2926 0.0000 0.0000 34507.1160 -155447.3352 299.2636 -189954.4512 -155363.6931 298.8186 4.7151 37.3737 562287.6345 3.7927 3.8145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500000 WRITING VELOCITIES TO RESTART FILE AT STEP 4500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11736.2 LDB: ============== END OF LOAD BALANCING =============== 11736.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11736.2 LDB: ============= START OF LOAD BALANCING ============== 11736.4 LDB: Largest compute 5840 load 0.024124 is 20.2% of average load 0.119239 LDB: Average compute 0.001339 is 1.1% of average load 0.119239 LDB: TIME 11736.4 LOAD: AVG 0.119239 MAX 0.16646 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 11736.4 LOAD: AVG 0.119239 MAX 0.16646 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 11736.4 LOAD: AVG 0.119239 MAX 0.16646 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 11736.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11736.4 PRESSURE: 4501000 204.201 201.46 -185.733 201.461 307.162 51.2554 -185.734 51.2563 -66.8111 GPRESSURE: 4501000 230.884 145.292 -267.229 207.119 311.724 -38.3597 -234.998 150.151 1.06065 PRESSAVG: 4501000 5.01927 -29.8435 -16.4373 -29.8436 28.0642 34.0445 -16.4373 34.0445 -24.5585 GPRESSAVG: 4501000 4.88528 -29.71 -17.3651 -30.0034 28.3089 33.9886 -16.4708 34.4373 -24.8293 TIMING: 4501000 CPU: 11734.7, 0.00259169/step Wall: 11734.7, 0.00259169/step, 3.95881 hours remaining, 210.746094 MB of memory in use. ENERGY: 4501000 602.0896 1740.5690 1749.0978 105.7998 -212824.8025 18772.5236 0.0000 0.0000 34550.8650 -155303.8578 299.6430 -189854.7228 -155212.5969 298.8711 148.1839 181.2230 562009.4321 2.8417 2.7883 PRESSURE: 4502000 -144.716 -15.8741 -26.3419 -15.8746 -145.987 -273.307 -26.3416 -273.308 29.5347 GPRESSURE: 4502000 -119.476 -16.8923 -41.0396 -52.7708 -134.728 -279.51 -53.2022 -155.525 86.0317 PRESSAVG: 4502000 -12.6658 45.1379 13.7779 45.1379 34.7414 -8.29455 13.7779 -8.29454 -41.3583 GPRESSAVG: 4502000 -12.7109 45.3981 13.9907 44.9085 34.5248 -8.2903 13.9253 -8.28958 -41.2506 TIMING: 4502000 CPU: 11737.3, 0.00257266/step Wall: 11737.3, 0.00257266/step, 3.92902 hours remaining, 210.746094 MB of memory in use. ENERGY: 4502000 582.5265 1778.5364 1747.4759 114.5985 -212051.4071 17941.8563 0.0000 0.0000 34317.8178 -155568.5957 297.6219 -189886.4135 -155476.9003 299.3043 -87.0562 -56.0576 561426.4058 -6.4276 -6.4789 PRESSURE: 4503000 -142.493 94.7203 36.4541 94.7189 -96.1911 241.921 36.4536 241.92 -443.103 GPRESSURE: 4503000 -101.234 103.82 39.7648 77.7372 -68.0249 264.464 69.3952 164.053 -420.755 PRESSAVG: 4503000 -21.5892 11.0233 -7.59112 11.0232 37.3993 -7.37256 -7.59111 -7.37256 -6.22074 GPRESSAVG: 4503000 -21.5652 11.0301 -7.32075 11.2117 37.5363 -7.12078 -7.96621 -7.75428 -6.42314 TIMING: 4503000 CPU: 11739.9, 0.00257023/step Wall: 11739.9, 0.00257023/step, 3.92459 hours remaining, 210.746094 MB of memory in use. ENERGY: 4503000 602.0169 1717.8808 1731.1923 94.8334 -212104.9576 17898.9961 0.0000 0.0000 34577.3806 -155482.6576 299.8730 -190060.0382 -155383.6095 298.8992 -227.2624 -196.6716 560520.3464 3.1964 3.1826 PRESSURE: 4504000 104.718 26.5698 57.6385 26.569 -149.977 -61.9838 57.6382 -61.9825 65.6887 GPRESSURE: 4504000 119.801 -26.8313 43.0519 77.7338 -76.3993 -49.2837 60.3857 -85.4271 77.4844 PRESSAVG: 4504000 -23.1384 13.4074 18.1592 13.4074 57.5428 -28.5172 18.1592 -28.5171 -39.0135 GPRESSAVG: 4504000 -23.4592 12.9584 17.8655 13.3617 57.5434 -28.6754 18.6141 -28.6021 -38.8629 TIMING: 4504000 CPU: 11742.4, 0.0025598/step Wall: 11742.4, 0.0025598/step, 3.90796 hours remaining, 210.746094 MB of memory in use. ENERGY: 4504000 600.6674 1754.7561 1739.8450 109.4755 -212885.5087 18427.6147 0.0000 0.0000 34623.6796 -155629.4704 300.2745 -190253.1501 -155532.6137 299.3971 6.8097 40.2954 562537.7580 -1.5364 -1.5929 LDB: ============= START OF LOAD BALANCING ============== 11746.4 LDB: ============== END OF LOAD BALANCING =============== 11746.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11746.4 LDB: ============= START OF LOAD BALANCING ============== 11746.7 LDB: Largest compute 5840 load 0.024899 is 20.9% of average load 0.119258 LDB: Average compute 0.001345 is 1.1% of average load 0.119258 LDB: TIME 11746.7 LOAD: AVG 0.119258 MAX 0.16578 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.539 MB LDB: TIME 11746.7 LOAD: AVG 0.119258 MAX 0.16578 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.609 MB LDB: TIME 11746.7 LOAD: AVG 0.119258 MAX 0.16578 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.609 MB LDB: ============== END OF LOAD BALANCING =============== 11746.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11746.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4505000 WRITING COORDINATES TO RESTART FILE AT STEP 4505000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4505000 -249.54 77.1288 173.794 77.1285 -300.357 -35.8411 173.793 -35.841 -36.7355 GPRESSURE: 4505000 -224.738 77.4419 194.623 33.3674 -218.563 -37.8282 181.905 -1.83707 -33.5946 PRESSAVG: 4505000 17.3269 3.65902 7.7039 3.659 -8.30827 16.7851 7.70392 16.7851 -2.48387 GPRESSAVG: 4505000 17.5269 4.05042 7.69899 3.73414 -8.26342 17.2098 7.77831 16.76 -2.73269 TIMING: 4505000 CPU: 11745, 0.00258638/step Wall: 11745, 0.00258638/step, 3.94782 hours remaining, 212.285156 MB of memory in use. ENERGY: 4505000 584.3601 1768.8437 1732.2114 96.7633 -212416.1845 18185.2243 0.0000 0.0000 34669.6456 -155379.1360 300.6731 -190048.7816 -155293.0144 298.9407 -195.5440 -158.9650 562763.1313 2.1782 2.1769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4505000 WRITING VELOCITIES TO RESTART FILE AT STEP 4505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4506000 -261.166 221.67 15.6458 221.67 -335.861 113.365 15.646 113.367 -149.189 GPRESSURE: 4506000 -257.607 78.7442 -3.82437 315.245 -295.063 145.233 120.874 97.8771 -91.5701 PRESSAVG: 4506000 27.0886 20.3994 -2.05861 20.3994 7.56332 -11.6083 -2.05863 -11.6083 -32.6451 GPRESSAVG: 4506000 27.1269 19.9826 -1.62046 20.4444 7.59912 -11.646 -2.21286 -11.6605 -32.6962 TIMING: 4506000 CPU: 11747.6, 0.00256619/step Wall: 11747.6, 0.00256619/step, 3.9163 hours remaining, 212.285156 MB of memory in use. ENERGY: 4506000 611.9934 1804.1554 1732.0058 102.3846 -212040.2193 17967.1783 0.0000 0.0000 34316.1761 -155506.3256 297.6077 -189822.5017 -155413.7032 299.1307 -248.7389 -214.7468 562905.5964 0.6689 0.6766 PRESSURE: 4507000 -106.003 -145.716 -44.1207 -145.716 -289.33 38.7872 -44.1197 38.7857 -123.645 GPRESSURE: 4507000 -63.3105 -231.166 -38.4228 -127.735 -312.447 49.3054 18.8787 68.8398 -37.7584 PRESSAVG: 4507000 11.4944 -26.9804 20.2536 -26.9805 -2.74736 11.3812 20.2536 11.3812 5.30532 GPRESSAVG: 4507000 11.5312 -26.6926 19.7708 -27.5408 -2.89746 11.0542 20.5269 11.5097 5.46956 TIMING: 4507000 CPU: 11750.1, 0.00257222/step Wall: 11750.1, 0.00257222/step, 3.92478 hours remaining, 212.285156 MB of memory in use. ENERGY: 4507000 603.8861 1783.1016 1729.2858 104.5274 -212369.5210 18149.1247 0.0000 0.0000 34475.2835 -155524.3119 298.9875 -189999.5954 -155426.4480 298.6975 -172.9928 -137.8388 561876.7686 4.6841 4.7011 PRESSURE: 4508000 52.5745 -19.9492 48.1735 -19.9489 246.937 -92.673 48.1737 -92.6728 -19.1365 GPRESSURE: 4508000 85.355 -43.9035 40.6114 -38.8822 208.474 -66.248 15.4766 -181.719 75.7812 PRESSAVG: 4508000 0.254139 -15.8244 32.1245 -15.8244 20.4475 3.19424 32.1246 3.19417 -4.20526 GPRESSAVG: 4508000 -0.21051 -16.0954 32.9112 -15.5582 20.9763 3.47001 31.8697 3.06314 -4.11374 TIMING: 4508000 CPU: 11752.7, 0.00256569/step Wall: 11752.7, 0.00256569/step, 3.91411 hours remaining, 212.285156 MB of memory in use. ENERGY: 4508000 602.5916 1727.4054 1741.5367 100.9385 -212368.7405 18099.7113 0.0000 0.0000 34652.1708 -155444.3861 300.5216 -190096.5569 -155357.3195 299.0328 93.4585 123.2035 558355.9798 5.4988 5.5507 LDB: ============= START OF LOAD BALANCING ============== 11756.7 LDB: ============== END OF LOAD BALANCING =============== 11756.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11756.7 LDB: ============= START OF LOAD BALANCING ============== 11757 LDB: Largest compute 5839 load 0.024209 is 20.3% of average load 0.119261 LDB: Average compute 0.001339 is 1.1% of average load 0.119261 LDB: TIME 11757 LOAD: AVG 0.119261 MAX 0.167393 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 11757 LOAD: AVG 0.119261 MAX 0.167393 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: TIME 11757 LOAD: AVG 0.119261 MAX 0.167393 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11757 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11757 PRESSURE: 4509000 106.489 -14.1497 -65.1396 -14.1495 158.661 211.79 -65.1404 211.79 -182.89 GPRESSURE: 4509000 124.374 11.5908 16.5661 17.3524 186.78 171.658 -80.995 174.337 -133.268 PRESSAVG: 4509000 5.31679 -6.28053 -0.600492 -6.28054 -3.09484 -10.1236 -0.60049 -10.1235 12.4102 GPRESSAVG: 4509000 5.57959 -6.2462 -0.611429 -6.48085 -3.57705 -10.0941 -0.598358 -10.1336 12.4094 TIMING: 4509000 CPU: 11755.3, 0.00258131/step Wall: 11755.3, 0.00258131/step, 3.93722 hours remaining, 211.515625 MB of memory in use. ENERGY: 4509000 581.1076 1804.0366 1740.0686 108.3930 -212359.8181 18085.7105 0.0000 0.0000 34696.5756 -155343.9263 300.9067 -190040.5019 -155249.8496 299.2572 27.4204 59.2953 559824.4375 4.8774 4.8040 WRITING VELOCITIES TO RESTART FILE AT STEP 4510000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4510000 WRITING COORDINATES TO RESTART FILE AT STEP 4510000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4510000 228.762 -128.434 -24.2076 -128.434 321.997 66.3142 -24.2082 66.3158 176.652 GPRESSURE: 4510000 254.131 -73.0866 23.1984 -118.732 378.759 25.996 -11.5867 -45.5925 182.439 PRESSAVG: 4510000 26.0104 -4.52659 -2.34493 -4.52659 -12.1051 -17.2022 -2.34495 -17.2022 -4.52262 GPRESSAVG: 4510000 26.0113 -4.63189 -2.43928 -4.36529 -12.0077 -17.3575 -2.1741 -16.7069 -4.44947 TIMING: 4510000 CPU: 11757.9, 0.00264405/step Wall: 11757.9, 0.00264405/step, 4.03218 hours remaining, 211.515625 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: 4510000 603.8037 1735.0600 1747.8772 106.2271 -212605.6804 18573.6827 0.0000 0.0000 34458.8667 -155380.1630 298.8452 -189839.0297 -155293.7632 299.7338 242.4705 271.7763 560800.7405 3.1276 3.1847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4510000 PRESSURE: 4511000 -163.445 90.4297 -89.3451 90.4296 35.9494 -140.674 -89.3457 -140.673 -371.526 GPRESSURE: 4511000 -141.802 135.344 -149.184 54.5001 92.9216 -108.761 -82.7775 -57.9376 -357.267 PRESSAVG: 4511000 43.647 1.82338 4.67186 1.8234 -29.2152 7.30705 4.67188 7.30698 -5.79614 GPRESSAVG: 4511000 43.6533 1.49374 4.59323 1.67886 -29.0533 7.20567 4.54616 7.50802 -5.60846 TIMING: 4511000 CPU: 11760.5, 0.00257594/step Wall: 11760.5, 0.00257594/step, 3.9276 hours remaining, 211.515625 MB of memory in use. ENERGY: 4511000 613.0481 1804.9462 1742.6861 111.3343 -211944.4929 17902.2967 0.0000 0.0000 34553.3616 -155216.8199 299.6647 -189770.1815 -155121.7599 299.2039 -166.3406 -135.3825 562570.0803 2.8785 2.9972 PRESSURE: 4512000 161.89 -64.4984 68.0794 -64.4987 117.346 -9.53084 68.0794 -9.53163 -129.868 GPRESSURE: 4512000 232.646 -66.9773 0.265112 -38.5185 153.269 -56.1927 114.648 116.808 -138.553 PRESSAVG: 4512000 35.4742 -21.621 -11.4481 -21.621 -8.20931 12.1793 -11.4481 12.1793 -28.5165 GPRESSAVG: 4512000 35.482 -21.1855 -11.0084 -21.8343 -8.10115 12.0779 -11.8467 11.9786 -28.5885 TIMING: 4512000 CPU: 11763.1, 0.00257458/step Wall: 11763.1, 0.00257458/step, 3.9248 hours remaining, 211.515625 MB of memory in use. ENERGY: 4512000 578.4445 1827.1302 1760.2803 93.8354 -212536.8195 18408.3636 0.0000 0.0000 34696.7812 -155171.9842 300.9085 -189868.7654 -155082.1229 299.9663 49.7895 82.4539 560810.2114 -0.4172 -0.4025 LDB: ============= START OF LOAD BALANCING ============== 11767.1 LDB: ============== END OF LOAD BALANCING =============== 11767.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11767.1 LDB: ============= START OF LOAD BALANCING ============== 11767.4 LDB: Largest compute 5839 load 0.024936 is 20.9% of average load 0.119304 LDB: Average compute 0.001338 is 1.1% of average load 0.119304 LDB: TIME 11767.4 LOAD: AVG 0.119304 MAX 0.168872 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.57 MB LDB: TIME 11767.4 LOAD: AVG 0.119304 MAX 0.168872 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.57 MB LDB: TIME 11767.4 LOAD: AVG 0.119304 MAX 0.168872 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11767.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11767.4 PRESSURE: 4513000 -81.8456 -3.71154 179.388 -3.71118 -107.099 -21.0534 179.39 -21.0552 -139.364 GPRESSURE: 4513000 -24.3284 -34.3865 189.504 -25.5452 -114.335 78.7647 158.811 -167.891 -91.8324 PRESSAVG: 4513000 2.53653 12.802 -1.71665 12.802 5.30202 18.0795 -1.7167 18.0795 11.177 GPRESSAVG: 4513000 2.60211 12.5302 -1.57349 13.3238 5.22013 18.1526 -1.65521 17.5391 11.0725 TIMING: 4513000 CPU: 11765.7, 0.00259396/step Wall: 11765.7, 0.00259396/step, 3.95362 hours remaining, 211.828125 MB of memory in use. ENERGY: 4513000 581.0283 1766.3098 1737.7181 113.1609 -211906.7346 17917.2421 0.0000 0.0000 34438.3804 -155352.8950 298.6675 -189791.2754 -155267.4316 299.0973 -109.4364 -76.8320 562686.5583 6.3385 6.2983 PRESSURE: 4514000 289.815 198.608 71.992 198.608 107.196 129.869 71.9928 129.868 -190.875 GPRESSURE: 4514000 328.736 175.863 40.4456 165.119 124.804 40.6685 22.8103 144.183 -152.291 PRESSAVG: 4514000 31.4671 -13.1169 -1.12545 -13.1169 -4.26459 31.9724 -1.12544 31.9724 -35.1625 GPRESSAVG: 4514000 31.5465 -12.7944 -1.48731 -13.3375 -4.21483 31.8019 -0.969512 32.4876 -35.2291 TIMING: 4514000 CPU: 11768.2, 0.00257036/step Wall: 11768.2, 0.00257036/step, 3.91694 hours remaining, 211.828125 MB of memory in use. ENERGY: 4514000 630.4725 1753.9548 1740.8791 100.7829 -212696.7554 18627.2804 0.0000 0.0000 34288.0745 -155555.3113 297.3640 -189843.3858 -155469.0784 298.9947 68.7122 100.4165 561585.8085 -2.6533 -2.6325 PRESSURE: 4515000 -94.4311 83.6152 -92.8778 83.6166 127.217 -18.3191 -92.878 -18.318 236.708 GPRESSURE: 4515000 17.3956 102.587 -107.229 72.4087 140.278 45.1659 -82.4384 -5.36463 212.348 PRESSAVG: 4515000 1.69734 -14.789 -36.2625 -14.789 6.53891 -32.9952 -36.2625 -32.9952 -0.904668 GPRESSAVG: 4515000 1.52384 -15.0531 -36.342 -14.5641 6.53591 -32.69 -36.3384 -33.0264 -0.887518 TIMING: 4515000 CPU: 11770.8, 0.00256737/step Wall: 11770.8, 0.00256737/step, 3.91167 hours remaining, 211.828125 MB of memory in use. ENERGY: 4515000 590.5384 1799.7208 1728.5584 108.7813 -212476.8488 18317.2847 0.0000 0.0000 34414.2063 -155517.7590 298.4578 -189931.9653 -155426.2356 298.6709 89.8313 123.3407 560967.9276 2.4439 2.3907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4515000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4515000 WRITING COORDINATES TO RESTART FILE AT STEP 4515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4516000 11.3959 -140.34 25.782 -140.342 -182.878 35.6931 25.7812 35.6932 -4.42722 GPRESSURE: 4516000 51.6539 -192.121 28.9253 -149.808 -144.492 32.0906 -84.1038 18.8871 1.34629 PRESSAVG: 4516000 32.3428 -13.4224 -10.8096 -13.4224 -18.7079 -1.37544 -10.8096 -1.37548 -11.1593 GPRESSAVG: 4516000 32.6135 -13.2932 -11.126 -13.6844 -18.9468 -1.69502 -10.5545 -1.12226 -11.1725 TIMING: 4516000 CPU: 11773.4, 0.00261603/step Wall: 11773.4, 0.00261603/step, 3.98509 hours remaining, 211.953125 MB of memory in use. ENERGY: 4516000 576.9810 1781.3450 1728.5907 100.4644 -211916.0857 17882.5347 0.0000 0.0000 34345.4529 -155500.7171 297.8616 -189846.1700 -155402.9302 298.1079 -58.6365 -30.4972 562344.0773 0.8252 0.8314 LDB: ============= START OF LOAD BALANCING ============== 11777.5 LDB: ============== END OF LOAD BALANCING =============== 11777.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11777.5 LDB: ============= START OF LOAD BALANCING ============== 11777.7 LDB: Largest compute 5839 load 0.025139 is 21.1% of average load 0.119244 LDB: Average compute 0.001342 is 1.1% of average load 0.119244 LDB: TIME 11777.7 LOAD: AVG 0.119244 MAX 0.166938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.805 MB LDB: TIME 11777.7 LOAD: AVG 0.119244 MAX 0.166938 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: TIME 11777.7 LOAD: AVG 0.119244 MAX 0.166938 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11777.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11777.7 PRESSURE: 4517000 -135.246 58.3377 -75.199 58.3368 -249.688 -66.2325 -75.1989 -66.2328 -222.637 GPRESSURE: 4517000 -54.4749 -49.4913 -22.2028 52.959 -251.877 -45.1209 -89.6646 -88.5666 -206.525 PRESSAVG: 4517000 22.7287 -4.82422 -1.32752 -4.82422 -14.9458 16.5238 -1.32755 16.5239 -9.92075 GPRESSAVG: 4517000 22.7308 -4.73323 -0.74467 -4.42034 -14.5072 16.7933 -1.8278 16.28 -9.96196 TIMING: 4517000 CPU: 11776, 0.00257297/step Wall: 11776, 0.00257297/step, 3.91878 hours remaining, 211.574219 MB of memory in use. ENERGY: 4517000 634.4731 1784.2989 1717.6246 104.0408 -212289.8485 18140.1853 0.0000 0.0000 34285.7972 -155623.4286 297.3442 -189909.2258 -155527.1392 298.2610 -202.5239 -170.9589 564738.8550 -0.7126 -0.5795 PRESSURE: 4518000 -29.0001 -189.163 -39.792 -189.164 -38.0642 81.2974 -39.7912 81.2973 56.4436 GPRESSURE: 4518000 -17.1552 -186.254 -74.5376 -176.252 34.7674 140.632 -56.636 50.533 69.985 PRESSAVG: 4518000 16.1946 14.5594 3.21962 14.5595 -63.5356 20.736 3.21961 20.736 31.5417 GPRESSAVG: 4518000 16.3862 14.7794 2.89116 14.453 -63.8549 20.8464 3.25946 20.4873 31.5976 TIMING: 4518000 CPU: 11778.6, 0.00256504/step Wall: 11778.6, 0.00256504/step, 3.90598 hours remaining, 211.773438 MB of memory in use. ENERGY: 4518000 598.7673 1714.5044 1707.1027 91.4593 -212720.1456 18405.8008 0.0000 0.0000 34296.5116 -155905.9997 297.4371 -190202.5112 -155809.1631 297.7582 -3.5402 29.1990 560278.3687 -5.2664 -5.2904 PRESSURE: 4519000 -131.412 -71.7793 -27.2788 -71.7808 13.8087 0.146517 -27.2796 0.146672 -122.488 GPRESSURE: 4519000 -148.437 -74.1373 -58.8776 -43.3708 49.3881 45.4867 -24.7801 36.1483 -39.8573 PRESSAVG: 4519000 3.30933 15.9723 12.595 15.9723 -14.929 -28.3921 12.5949 -28.3921 14.3655 GPRESSAVG: 4519000 3.10475 15.5589 12.6884 16.1843 -14.8216 -28.8611 12.6215 -28.1171 14.2434 TIMING: 4519000 CPU: 11781.1, 0.00256819/step Wall: 11781.1, 0.00256819/step, 3.91007 hours remaining, 211.773438 MB of memory in use. ENERGY: 4519000 611.2164 1815.7493 1733.5976 101.7904 -212449.8097 18166.4527 0.0000 0.0000 34131.2067 -155889.7967 296.0035 -190021.0034 -155802.6025 298.4747 -80.0303 -46.3021 561311.4686 0.9153 0.8422 PRESSURE: 4520000 19.7979 -52.7246 160.397 -52.7238 157.889 -48.6102 160.397 -48.6095 291.395 GPRESSURE: 4520000 52.7597 -44.0764 131.525 -15.921 171.991 -8.35825 203.125 -40.7792 333.961 PRESSAVG: 4520000 48.1539 -0.782646 -7.433 -0.782639 -5.89486 -9.42556 -7.43296 -9.4256 -32.2917 GPRESSAVG: 4520000 48.2653 -0.805551 -7.59124 -0.951046 -6.02125 -9.15847 -7.23238 -9.7847 -32.3381 TIMING: 4520000 CPU: 11783.7, 0.00256305/step Wall: 11783.7, 0.00256305/step, 3.90153 hours remaining, 211.773438 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: 4520000 595.2916 1819.4676 1731.2677 103.3282 -212432.6528 18321.7765 0.0000 0.0000 34287.0437 -155574.4774 297.3550 -189861.5212 -155480.7448 297.8210 156.3605 186.2370 559310.4569 3.3224 3.3020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4520000 WRITING COORDINATES TO DCD FILE MD.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 ============== 11787.7 LDB: ============== END OF LOAD BALANCING =============== 11787.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11787.8 LDB: ============= START OF LOAD BALANCING ============== 11788 LDB: Largest compute 5840 load 0.023450 is 19.7% of average load 0.119214 LDB: Average compute 0.001338 is 1.1% of average load 0.119214 LDB: TIME 11788 LOAD: AVG 0.119214 MAX 0.164265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.477 MB LDB: TIME 11788 LOAD: AVG 0.119214 MAX 0.164265 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.68 MB LDB: TIME 11788 LOAD: AVG 0.119214 MAX 0.164265 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.68 MB LDB: ============== END OF LOAD BALANCING =============== 11788 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11788 PRESSURE: 4521000 -251.648 188.08 149.652 188.079 -289.192 182.156 149.652 182.156 -237.753 GPRESSURE: 4521000 -242.98 263.327 90.3057 179.621 -232.16 184.504 182.863 181.488 -192.183 PRESSAVG: 4521000 -0.481682 1.9538 -12.9251 1.95378 -9.70319 31.3527 -12.9251 31.3527 13.9649 GPRESSAVG: 4521000 -0.680912 2.02337 -12.896 1.80585 -9.58469 31.2448 -13.2418 31.6701 14.0906 TIMING: 4521000 CPU: 11786.3, 0.00259214/step Wall: 11786.3, 0.00259214/step, 3.9451 hours remaining, 209.964844 MB of memory in use. ENERGY: 4521000 609.5967 1744.9128 1742.4656 100.3256 -212058.6930 18021.0431 0.0000 0.0000 34426.0340 -155414.3152 298.5604 -189840.3492 -155311.5934 298.4814 -259.5309 -222.4409 561703.0478 1.2600 1.2750 PRESSURE: 4522000 152.545 -104.696 -11.3697 -104.696 -23.3239 -98.3383 -11.3703 -98.3385 24.2098 GPRESSURE: 4522000 183.969 -18.4077 -13.5453 -141.244 67.5381 -40.7825 -32.1151 -134.727 0.565135 PRESSAVG: 4522000 -16.3755 20.8685 6.20885 20.8685 -10.067 -16.5505 6.20885 -16.5506 28.9365 GPRESSAVG: 4522000 -16.2917 21.0668 5.93923 20.8305 -10.1876 -16.718 6.49608 -16.4384 28.9603 TIMING: 4522000 CPU: 11788.9, 0.00256546/step Wall: 11788.9, 0.00256546/step, 3.90378 hours remaining, 209.964844 MB of memory in use. ENERGY: 4522000 598.7363 1798.1773 1731.2769 92.1748 -212566.5526 18474.0608 0.0000 0.0000 34564.0284 -155308.0981 299.7572 -189872.1265 -155215.4513 299.0009 51.1437 84.0241 561195.0841 0.8314 0.8270 PRESSURE: 4523000 114.819 81.0593 -20.2212 81.0597 147.372 -60.3337 -20.2214 -60.3337 213 GPRESSURE: 4523000 148.877 32.204 31.2624 89.9467 225.704 -185.785 -54.1746 -41.8368 199.746 PRESSAVG: 4523000 -15.1658 13.778 17.165 13.778 -4.77719 -13.874 17.165 -13.874 20.5538 GPRESSAVG: 4523000 -15.4089 13.9343 17.3339 13.9074 -4.5037 -14.1581 17.3296 -13.7378 20.5012 TIMING: 4523000 CPU: 11791.4, 0.00257132/step Wall: 11791.4, 0.00257132/step, 3.91197 hours remaining, 209.964844 MB of memory in use. ENERGY: 4523000 592.1292 1825.9835 1776.4421 102.6135 -212531.5911 18438.1794 0.0000 0.0000 34433.6462 -155362.5972 298.6264 -189796.2433 -155275.9577 299.2502 158.3972 191.4424 560989.8610 0.2036 0.1962 PRESSURE: 4524000 -41.1844 -83.5924 -188.389 -83.5935 -22.7479 -55.4877 -188.389 -55.4886 137.184 GPRESSURE: 4524000 6.28093 -129.985 -236.055 -78.0302 7.30549 -66.8777 -131.549 -44.2284 171.369 PRESSAVG: 4524000 -9.87332 -5.05053 -10.9594 -5.05053 -5.86691 -6.32237 -10.9594 -6.32235 18.8891 GPRESSAVG: 4524000 -9.9108 -5.27027 -10.943 -5.11071 -5.90314 -5.79091 -11.632 -6.89937 18.8829 TIMING: 4524000 CPU: 11794, 0.00256668/step Wall: 11794, 0.00256668/step, 3.90421 hours remaining, 209.964844 MB of memory in use. ENERGY: 4524000 611.4695 1739.4070 1739.5269 87.5159 -212337.3867 18314.6552 0.0000 0.0000 34735.8917 -155108.9205 301.2477 -189844.8122 -155013.9851 299.7605 24.4171 61.6518 561856.6282 1.0496 1.0230 LDB: ============= START OF LOAD BALANCING ============== 11798 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11798 LDB: =============== DONE WITH MIGRATION ================ 11798 LDB: ============= START OF LOAD BALANCING ============== 11798.3 LDB: Largest compute 5840 load 0.025899 is 21.7% of average load 0.119231 LDB: Average compute 0.001347 is 1.1% of average load 0.119231 LDB: TIME 11798.3 LOAD: AVG 0.119231 MAX 0.163625 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.273 MB LDB: TIME 11798.3 LOAD: AVG 0.119231 MAX 0.163625 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.473 MB LDB: TIME 11798.3 LOAD: AVG 0.119231 MAX 0.163625 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.473 MB LDB: ============== END OF LOAD BALANCING =============== 11798.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11798.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4525000 WRITING COORDINATES TO RESTART FILE AT STEP 4525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4525000 -324.375 -153.827 55.6293 -153.827 -76.2853 22.7673 55.6299 22.7666 -34.8857 GPRESSURE: 4525000 -274.849 -89.5997 91.3337 -171.367 -40.831 -121.704 121.669 108.23 -20.08 PRESSAVG: 4525000 21.8568 -35.3849 -0.889781 -35.385 -5.63838 -5.82046 -0.889788 -5.82049 -17.8125 GPRESSAVG: 4525000 22.1965 -35.1711 -0.958287 -35.4055 -5.60175 -6.06289 -0.578237 -5.7778 -17.9576 TIMING: 4525000 CPU: 11796.6, 0.00262261/step Wall: 11796.6, 0.00262261/step, 3.98855 hours remaining, 211.828125 MB of memory in use. ENERGY: 4525000 612.6690 1802.7368 1757.7051 108.7120 -211986.6563 18120.3540 0.0000 0.0000 34501.0234 -155083.4560 299.2108 -189584.4794 -154986.5770 299.4961 -145.1820 -111.9200 565269.1129 -0.5314 -0.4543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4525000 PRESSURE: 4526000 69.968 247.655 -55.7749 247.656 -208.256 5.51953 -55.7751 5.51988 -97.0955 GPRESSURE: 4526000 130.184 151.69 -4.42612 301.18 -184.541 21.9187 -36.4122 53.8089 -81.4291 PRESSAVG: 4526000 -13.9173 -4.28401 26.6412 -4.284 -8.99517 5.65082 26.6413 5.65081 27.0104 GPRESSAVG: 4526000 -14.2864 -4.4684 26.6578 -4.03705 -9.02912 5.68322 26.7018 6.15423 27.3288 TIMING: 4526000 CPU: 11799.2, 0.0025639/step Wall: 11799.2, 0.0025639/step, 3.89855 hours remaining, 211.828125 MB of memory in use. ENERGY: 4526000 596.9845 1805.8114 1749.6797 106.9798 -211999.9415 17986.3860 0.0000 0.0000 34621.5117 -155132.5885 300.2557 -189754.1001 -155047.8616 299.5012 -78.4612 -45.2621 561680.1338 1.3660 1.3378 PRESSURE: 4527000 75.351 -79.0091 -107.178 -79.0083 -197.51 -5.24617 -107.178 -5.24541 86.9554 GPRESSURE: 4527000 69.3348 -108.993 -91.6235 -48.6721 -144.011 -38.2378 -113.662 -67.1522 129.903 PRESSAVG: 4527000 22.0588 13.8092 -4.80117 13.8093 -17.1677 8.5606 -4.80115 8.56057 -0.726173 GPRESSAVG: 4527000 22.1095 13.8917 -4.59084 13.9488 -17.0626 8.44539 -5.16869 8.31824 -0.888677 TIMING: 4527000 CPU: 11801.7, 0.00256396/step Wall: 11801.7, 0.00256396/step, 3.89793 hours remaining, 211.828125 MB of memory in use. ENERGY: 4527000 609.8200 1817.8986 1728.9454 93.3768 -212051.6211 18176.5582 0.0000 0.0000 34716.7887 -154908.2335 301.0820 -189625.0222 -154812.2794 299.8761 -11.7345 18.4090 560896.8891 1.3883 1.3861 PRESSURE: 4528000 -44.0918 -78.8262 -15.9743 -78.8252 -11.6353 -3.94627 -15.9734 -3.94729 -397.441 GPRESSURE: 4528000 10.7635 -11.0058 -15.7104 -141.602 -52.2809 36.6165 69.2255 -18.0149 -311.815 PRESSAVG: 4528000 -11.7603 1.77644 4.53849 1.77638 -26.4308 -11.7053 4.5385 -11.7053 37.7687 GPRESSAVG: 4528000 -11.5898 2.15188 4.25426 1.68159 -26.6493 -11.2295 4.82655 -12.3044 37.7888 TIMING: 4528000 CPU: 11804.3, 0.00256383/step Wall: 11804.3, 0.00256383/step, 3.89702 hours remaining, 211.828125 MB of memory in use. ENERGY: 4528000 618.0600 1776.2208 1753.0358 96.2840 -212067.8826 18104.1209 0.0000 0.0000 34633.0679 -155087.0931 300.3559 -189720.1611 -155002.7726 300.4904 -151.0561 -117.7773 561615.9170 -0.1408 -0.1501 LDB: ============= START OF LOAD BALANCING ============== 11808.3 LDB: ============== END OF LOAD BALANCING =============== 11808.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11808.3 LDB: ============= START OF LOAD BALANCING ============== 11808.6 LDB: Largest compute 5840 load 0.025502 is 21.4% of average load 0.119299 LDB: Average compute 0.001338 is 1.1% of average load 0.119299 LDB: TIME 11808.6 LOAD: AVG 0.119299 MAX 0.163221 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.344 MB LDB: TIME 11808.6 LOAD: AVG 0.119299 MAX 0.163221 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.344 MB LDB: TIME 11808.6 LOAD: AVG 0.119299 MAX 0.163221 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.344 MB LDB: ============== END OF LOAD BALANCING =============== 11808.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11808.6 PRESSURE: 4529000 31.2873 23.6206 104.911 23.6211 387.875 -24.1713 104.909 -24.1712 -52.2005 GPRESSURE: 4529000 42.4078 58.2129 134.214 113.135 404.212 7.34747 144.093 3.82974 9.29647 PRESSAVG: 4529000 16.9246 -17.0481 5.58777 -17.0481 5.27585 -4.88637 5.58776 -4.88637 -17.0313 GPRESSAVG: 4529000 16.5531 -17.1182 5.94541 -17.2675 5.23487 -4.85317 5.28002 -4.95209 -16.8575 TIMING: 4529000 CPU: 11806.9, 0.00257172/step Wall: 11806.9, 0.00257172/step, 3.90831 hours remaining, 212.148438 MB of memory in use. ENERGY: 4529000 591.5618 1777.7379 1718.5202 92.1944 -212394.8515 18410.1736 0.0000 0.0000 34577.0656 -155227.5981 299.8702 -189804.6637 -155122.6340 299.3715 122.3205 151.9721 562638.6753 1.7231 1.6435 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4530000 WRITING COORDINATES TO RESTART FILE AT STEP 4530000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4530000 -126.077 -3.32291 88.485 -3.32323 -238.036 157.43 88.485 157.43 -105.898 GPRESSURE: 4530000 -76.8823 19.5781 81.1799 13.7923 -168.32 93.425 104.962 129.788 -125.44 PRESSAVG: 4530000 20.5737 -3.15028 23.2812 -3.15027 -30.2853 -18.8448 23.2812 -18.8449 11.6203 GPRESSAVG: 4530000 20.8339 -2.80539 23.1507 -3.48351 -30.0179 -19.1386 23.4633 -18.321 11.345 TIMING: 4530000 CPU: 11809.5, 0.00259049/step Wall: 11809.5, 0.00259049/step, 3.93611 hours remaining, 212.148438 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: 4530000 621.7175 1801.6275 1712.9413 104.6171 -212695.5645 18315.1149 0.0000 0.0000 34638.9316 -155500.6145 300.4068 -190139.5461 -155398.4930 299.2059 -156.6701 -123.5476 563389.8777 0.6362 0.7204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4530000 WRITING VELOCITIES TO RESTART FILE AT STEP 4530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4531000 -239.744 -65.6361 58.9787 -65.6359 74.8648 122.926 58.9784 122.926 -144.94 GPRESSURE: 4531000 -163.954 -21.2394 50.3607 -66.4943 104.719 -26.4449 38.9615 220.567 -149.456 PRESSAVG: 4531000 5.2083 8.47676 29.509 8.47678 -10.9895 16.4071 29.509 16.4071 -3.70072 GPRESSAVG: 4531000 5.37441 8.11019 29.3119 8.48162 -11.0942 16.1161 29.7113 16.5569 -3.75394 TIMING: 4531000 CPU: 11812, 0.00257361/step Wall: 11812, 0.00257361/step, 3.90974 hours remaining, 212.148438 MB of memory in use. ENERGY: 4531000 602.7285 1834.9252 1746.0493 100.1422 -212239.2875 18244.7933 0.0000 0.0000 34042.4962 -155668.1528 295.2342 -189710.6490 -155582.5147 298.4427 -103.2733 -69.5638 562087.3541 -3.1606 -3.1579 PRESSURE: 4532000 44.9781 61.6048 -96.8264 61.6051 -134.326 -26.2987 -96.8259 -26.298 -72.9116 GPRESSURE: 4532000 45.6425 27.5844 -28.282 -2.4544 -72.5504 -7.28835 -40.0482 -105.533 -32.1221 PRESSAVG: 4532000 17.3404 -7.24194 -38.7921 -7.24198 -21.291 31.4248 -38.7922 31.4248 -17.5363 GPRESSAVG: 4532000 17.2243 -7.46738 -38.6615 -7.00595 -21.2742 32.2775 -38.9381 30.8534 -17.5957 TIMING: 4532000 CPU: 11814.6, 0.00256574/step Wall: 11814.6, 0.00256574/step, 3.89707 hours remaining, 212.148438 MB of memory in use. ENERGY: 4532000 575.3057 1722.8276 1744.3031 100.5177 -212480.3906 18345.9117 0.0000 0.0000 34557.0841 -155434.4407 299.6970 -189991.5248 -155340.1473 298.7069 -54.0863 -19.6767 562315.7572 -7.1623 -7.2152 LDB: ============= START OF LOAD BALANCING ============== 11818.6 LDB: ============== END OF LOAD BALANCING =============== 11818.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11818.6 LDB: ============= START OF LOAD BALANCING ============== 11818.9 LDB: Largest compute 5840 load 0.023085 is 19.4% of average load 0.119242 LDB: Average compute 0.001338 is 1.1% of average load 0.119242 LDB: TIME 11818.9 LOAD: AVG 0.119242 MAX 0.162703 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.855 MB LDB: TIME 11818.9 LOAD: AVG 0.119242 MAX 0.162703 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.93 MB LDB: TIME 11818.9 LOAD: AVG 0.119242 MAX 0.162703 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.93 MB LDB: ============== END OF LOAD BALANCING =============== 11818.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11818.9 PRESSURE: 4533000 220.025 89.2058 -6.1481 89.2067 18.4517 22.3185 -6.14649 22.3191 -348.933 GPRESSURE: 4533000 261.406 137.549 105.543 -9.14682 49.1824 65.9792 -65.9929 73.0189 -309.795 PRESSAVG: 4533000 -4.08739 9.4749 3.43715 9.47491 12.4065 25.7995 3.43715 25.7995 -14.5154 GPRESSAVG: 4533000 -3.83616 9.56113 3.74273 9.47961 12.309 25.42 3.39495 26.1837 -14.5663 TIMING: 4533000 CPU: 11817.2, 0.00258157/step Wall: 11817.2, 0.00258157/step, 3.9204 hours remaining, 211.886719 MB of memory in use. ENERGY: 4533000 573.1364 1837.7733 1743.1280 103.4163 -212445.7509 18357.7403 0.0000 0.0000 34380.6846 -155449.8721 298.1671 -189830.5567 -155367.8577 298.9838 -36.8190 0.2645 563165.3624 -2.0654 -2.0312 PRESSURE: 4534000 -141.893 80.2176 -73.0265 80.2171 -92.6958 67.5328 -73.0274 67.5335 -174.984 GPRESSURE: 4534000 -103.454 132.514 -109.624 19.5788 -76.6951 74.6456 -5.17444 57.8669 -125.528 PRESSAVG: 4534000 35.6757 15.8352 -46.8816 15.8352 -40.3196 13.1796 -46.8817 13.1796 7.32043 GPRESSAVG: 4534000 35.6037 15.6943 -47.1568 16.291 -40.5079 13.5792 -46.7197 12.9857 7.33089 TIMING: 4534000 CPU: 11819.8, 0.00256801/step Wall: 11819.8, 0.00256801/step, 3.8991 hours remaining, 211.886719 MB of memory in use. ENERGY: 4534000 600.8911 1769.7420 1719.9911 96.6194 -212500.8963 18114.6301 0.0000 0.0000 34579.9791 -155619.0435 299.8955 -190199.0226 -155517.6049 298.9636 -136.5243 -101.8924 562063.0275 0.8922 0.8089 PRESSURE: 4535000 -115.883 -65.0927 -164.849 -65.0917 -117.494 -86.5804 -164.85 -86.5802 -50.9204 GPRESSURE: 4535000 -60.5701 -45.4781 -194.419 -96.7251 -113.149 -105.161 -123.222 -39.3019 -2.38646 PRESSAVG: 4535000 -14.8099 -11.633 19.4609 -11.633 -12.4576 17.1248 19.4609 17.1248 30.6374 GPRESSAVG: 4535000 -14.8464 -11.7444 19.5174 -11.6253 -12.4162 16.5365 19.9568 17.3008 30.4638 TIMING: 4535000 CPU: 11822.3, 0.00255826/step Wall: 11822.3, 0.00255826/step, 3.88358 hours remaining, 211.886719 MB of memory in use. ENERGY: 4535000 596.6622 1815.0022 1724.2487 111.9818 -212402.2987 18161.2699 0.0000 0.0000 34511.1386 -155481.9952 299.2985 -189993.1338 -155387.9168 298.7025 -94.7656 -58.7019 561876.6311 1.1233 1.0671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4535000 WRITING COORDINATES TO DCD FILE MD.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 -68.6519 66.1632 -13.1369 66.1638 24.4801 93.0435 -13.1366 93.0428 85.1414 GPRESSURE: 4536000 -95.3098 67.9238 10.2074 96.6816 91.9 66.2426 79.4101 101.324 148.924 PRESSAVG: 4536000 16.3454 -14.5518 -2.0359 -14.5518 -32.5577 -0.908887 -2.03587 -0.908838 26.7158 GPRESSAVG: 4536000 16.4311 -14.098 -2.02066 -15.0339 -32.3456 -0.672837 -2.47012 -1.27084 26.6844 TIMING: 4536000 CPU: 11825.2, 0.0028996/step Wall: 11825.2, 0.0028996/step, 4.40095 hours remaining, 211.886719 MB of memory in use. ENERGY: 4536000 605.7666 1810.5610 1715.2001 110.7922 -212320.2301 18330.5954 0.0000 0.0000 34648.4012 -155098.9135 300.4889 -189747.3147 -155003.0376 299.3729 13.6565 48.5048 563624.0707 3.5012 3.5900 LDB: ============= START OF LOAD BALANCING ============== 11829.3 LDB: ============== END OF LOAD BALANCING =============== 11829.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11829.3 LDB: ============= START OF LOAD BALANCING ============== 11829.5 LDB: Largest compute 5840 load 0.023004 is 19.3% of average load 0.119300 LDB: Average compute 0.001339 is 1.1% of average load 0.119300 LDB: TIME 11829.5 LOAD: AVG 0.1193 MAX 0.163075 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.246 MB LDB: TIME 11829.5 LOAD: AVG 0.1193 MAX 0.163075 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: TIME 11829.5 LOAD: AVG 0.1193 MAX 0.163075 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11829.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11829.5 PRESSURE: 4537000 -123.056 -127.902 -73.3602 -127.902 334.51 71.8583 -73.3599 71.8594 143.703 GPRESSURE: 4537000 -89.6738 -102.047 -123.023 -163.512 390.814 76.0979 1.90367 117.419 156.307 PRESSAVG: 4537000 25.3666 4.56407 -2.65227 4.56406 -21.2331 -5.84588 -2.65226 -5.84589 0.606845 GPRESSAVG: 4537000 25.4434 4.74956 -2.56722 4.85963 -21.4831 -6.02422 -2.64568 -5.5775 0.587573 TIMING: 4537000 CPU: 11827.8, 0.00258755/step Wall: 11827.8, 0.00258755/step, 3.9266 hours remaining, 210.546875 MB of memory in use. ENERGY: 4537000 595.0908 1814.1367 1746.6448 97.9019 -212315.0909 18311.8054 0.0000 0.0000 34576.9876 -155172.5237 299.8696 -189749.5113 -155084.2849 300.3790 118.3856 152.4824 560705.9834 1.5801 1.5160 PRESSURE: 4538000 -69.483 -67.1623 -52.3306 -67.1618 24.3755 75.3069 -52.3308 75.3052 30.4359 GPRESSURE: 4538000 -29.7218 -9.77055 -27.1905 -60.2974 76.0191 132.802 -86.0768 33.9625 25.559 PRESSAVG: 4538000 3.13521 10.6723 -21.8082 10.6723 -2.49312 -25.2523 -21.8081 -25.2523 -1.85152 GPRESSAVG: 4538000 2.91515 10.1736 -22.0052 11.0994 -2.44815 -25.6007 -21.9772 -25.1398 -2.04582 TIMING: 4538000 CPU: 11830.4, 0.0025681/step Wall: 11830.4, 0.0025681/step, 3.89638 hours remaining, 210.546875 MB of memory in use. ENERGY: 4538000 620.9271 1772.9037 1746.6653 90.2965 -212433.5212 18185.9412 0.0000 0.0000 34199.7864 -155817.0011 296.5983 -190016.7874 -155725.9549 298.5864 -4.8905 23.9521 561702.8511 -0.4031 -0.5263 PRESSURE: 4539000 142.853 112.919 94.7895 112.918 -393.361 -194.033 94.7901 -194.033 20.9995 GPRESSURE: 4539000 130.299 77.1041 147.683 58.8286 -313.703 -109.339 72.6245 -204.875 54.9184 PRESSAVG: 4539000 36.7287 10.4881 -7.99651 10.4881 3.19104 -7.11516 -7.99648 -7.11518 -22.6941 GPRESSAVG: 4539000 36.4434 10.6478 -7.84305 10.133 3.2443 -6.64888 -7.83018 -7.6724 -22.371 TIMING: 4539000 CPU: 11832.9, 0.00255926/step Wall: 11832.9, 0.00255926/step, 3.88225 hours remaining, 210.546875 MB of memory in use. ENERGY: 4539000 635.0649 1758.7007 1755.1028 104.6117 -212360.5060 18352.7979 0.0000 0.0000 34284.1484 -155470.0794 297.3299 -189754.2279 -155382.9202 298.0179 -76.5027 -42.8286 560879.8841 5.7419 5.7722 PRESSURE: 4540000 67.4154 42.0174 5.35281 42.0173 -54.0882 -54.9229 5.3518 -54.9233 -94.7787 GPRESSURE: 4540000 94.3217 103.804 -68.5017 15.2068 22.2196 -9.01811 -52.0925 -52.5687 -99.6699 PRESSAVG: 4540000 -6.06438 -0.642911 -2.55284 -0.642918 15.9736 -4.61801 -2.55284 -4.61804 -13.9142 GPRESSAVG: 4540000 -5.75427 -0.804726 -2.81331 -0.134096 16.0769 -4.92529 -2.40028 -4.39725 -14.3839 TIMING: 4540000 CPU: 11835.5, 0.00257522/step Wall: 11835.5, 0.00257522/step, 3.90575 hours remaining, 210.546875 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: 4540000 607.8045 1742.9713 1729.1904 104.7361 -212672.1561 18369.7329 0.0000 0.0000 34369.5295 -155748.1914 298.0704 -190117.7209 -155654.0843 298.5048 -27.1505 5.6238 561471.4397 -1.3350 -1.3537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4540000 WRITING COORDINATES TO DCD FILE MD.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 ============== 11839.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11839.6 LDB: =============== DONE WITH MIGRATION ================ 11839.6 LDB: ============= START OF LOAD BALANCING ============== 11839.9 LDB: Largest compute 5840 load 0.027268 is 22.9% of average load 0.119256 LDB: Average compute 0.001343 is 1.1% of average load 0.119256 LDB: TIME 11839.9 LOAD: AVG 0.119256 MAX 0.161807 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.09 MB LDB: TIME 11839.9 LOAD: AVG 0.119256 MAX 0.161807 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.16 MB LDB: TIME 11839.9 LOAD: AVG 0.119256 MAX 0.161807 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11839.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11839.9 PRESSURE: 4541000 49.4815 -39.4761 174.84 -39.4759 57.7821 -73.4129 174.84 -73.4132 354.432 GPRESSURE: 4541000 29.1796 -45.7241 151.161 17.504 70.9302 -38.9081 174.383 -24.0737 442.976 PRESSAVG: 4541000 30.8803 -12.3232 12.1234 -12.3232 -49.1178 -23.0518 12.1234 -23.0518 30.9828 GPRESSAVG: 4541000 30.5794 -12.0839 12.172 -13.0547 -49.3512 -23.035 12.069 -22.6093 31.4025 TIMING: 4541000 CPU: 11838.1, 0.00263699/step Wall: 11838.1, 0.00263699/step, 3.99871 hours remaining, 210.546875 MB of memory in use. ENERGY: 4541000 575.5178 1889.3937 1726.1231 87.6779 -213050.2441 18496.4636 0.0000 0.0000 34529.2417 -155745.8263 299.4555 -190275.0680 -155655.5365 298.2948 153.8986 181.0286 560561.1688 4.2484 4.2102 PRESSURE: 4542000 -25.2685 130.358 -6.26898 130.359 281.136 -64.4556 -6.26937 -64.4542 -2.62772 GPRESSURE: 4542000 -18.1503 144.014 -15.5894 119.401 373.512 51.1927 22.8117 -140.939 2.52793 PRESSAVG: 4542000 -9.63991 -17.6173 -3.78934 -17.6173 19.1562 3.82355 -3.78932 3.82353 -16.5079 GPRESSAVG: 4542000 -9.72708 -17.744 -3.4891 -17.3941 19.4277 3.86138 -3.9825 3.64004 -16.4587 TIMING: 4542000 CPU: 11840.7, 0.00257207/step Wall: 11840.7, 0.00257207/step, 3.89955 hours remaining, 210.750000 MB of memory in use. ENERGY: 4542000 617.6932 1753.9314 1741.4445 118.0293 -212919.8799 18382.6849 0.0000 0.0000 34246.9228 -156059.1740 297.0071 -190306.0967 -155965.3038 297.5720 84.4133 119.2965 559095.1154 -2.3305 -2.2527 PRESSURE: 4543000 -129.725 -51.5427 4.91132 -51.5428 36.6503 25.642 4.91154 25.6437 -99.2762 GPRESSURE: 4543000 -161.501 -71.962 -18.1786 -20.2396 98.0653 -33.403 51.6287 46.7365 -23.8106 PRESSAVG: 4543000 -28.4567 1.99787 -39.535 1.99783 14.5426 -2.25885 -39.5349 -2.25883 10.5881 GPRESSAVG: 4543000 -28.2772 1.77143 -39.7233 1.7824 14.3968 -2.33043 -39.4241 -2.0893 10.6835 TIMING: 4543000 CPU: 11843.3, 0.00256987/step Wall: 11843.3, 0.00256987/step, 3.89549 hours remaining, 210.750000 MB of memory in use. ENERGY: 4543000 642.3562 1756.8280 1730.8053 94.2201 -212626.4579 18184.0149 0.0000 0.0000 34177.2076 -156041.0258 296.4025 -190218.2334 -155945.5051 297.6223 -64.1169 -29.0822 560398.9859 -1.1087 -1.0656 PRESSURE: 4544000 -102.499 -46.7235 127.956 -46.7231 -74.2471 -158.62 127.955 -158.62 -62.4926 GPRESSURE: 4544000 -71.2853 -58.6752 193.35 -51.3923 -1.8928 -195.936 110.196 -133.865 -58.9115 PRESSAVG: 4544000 -14.0598 -3.78769 2.6542 -3.78765 -5.98004 0.570402 2.65418 0.570344 6.80427 GPRESSAVG: 4544000 -13.8643 -3.6666 2.66923 -3.68342 -6.01704 0.545682 2.84883 0.453151 6.79807 TIMING: 4544000 CPU: 11845.9, 0.00256782/step Wall: 11845.9, 0.00256782/step, 3.89167 hours remaining, 210.750000 MB of memory in use. ENERGY: 4544000 619.6175 1751.1869 1739.9657 99.7058 -212509.6565 18242.1787 0.0000 0.0000 34317.9755 -155739.0264 297.6233 -190057.0019 -155658.4869 297.6895 -79.7463 -44.0299 560029.9588 -4.4119 -4.3611 LDB: ============= START OF LOAD BALANCING ============== 11849.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11849.9 LDB: =============== DONE WITH MIGRATION ================ 11849.9 LDB: ============= START OF LOAD BALANCING ============== 11850.1 LDB: Largest compute 5840 load 0.026037 is 21.8% of average load 0.119217 LDB: Average compute 0.001340 is 1.1% of average load 0.119217 LDB: TIME 11850.2 LOAD: AVG 0.119217 MAX 0.163073 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.859 MB LDB: TIME 11850.2 LOAD: AVG 0.119217 MAX 0.163073 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: TIME 11850.2 LOAD: AVG 0.119217 MAX 0.163073 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11850.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11850.2 PRESSURE: 4545000 201.756 -3.14391 -170.401 -3.14304 46.3117 -22.2711 -170.4 -22.2727 161.465 GPRESSURE: 4545000 220.213 36.0927 -236.006 -94.7439 104.072 29.9987 -110.479 -48.2119 174.158 PRESSAVG: 4545000 -21.5986 -2.63601 22.4284 -2.63601 24.0361 0.339432 22.4284 0.339405 17.5222 GPRESSAVG: 4545000 -22.1563 -3.26676 22.9431 -2.50111 24.4223 0.37529 22.1747 0.563339 17.2611 TIMING: 4545000 CPU: 11848.4, 0.00258148/step Wall: 11848.4, 0.00258148/step, 3.91166 hours remaining, 211.515625 MB of memory in use. ENERGY: 4545000 582.3311 1749.7045 1732.1155 93.5667 -212868.5980 18552.3412 0.0000 0.0000 34349.5167 -155809.0223 297.8968 -190158.5390 -155717.9925 298.8080 136.5108 166.1478 560844.5306 6.6532 6.5091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4545000 WRITING COORDINATES TO DCD FILE MD.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 28.6981 -44.3747 48.373 -44.3754 10.8164 -107.264 48.3721 -107.264 94.4028 GPRESSURE: 4546000 63.5468 -68.9346 40.7828 -10.8956 52.662 -160.342 -24.2467 -99.5547 121.929 PRESSAVG: 4546000 24.1788 -5.11518 -10.5321 -5.11518 -8.49967 8.86874 -10.5321 8.86873 19.1237 GPRESSAVG: 4546000 24.6265 -5.11492 -10.9057 -4.92987 -8.70425 8.97935 -10.5524 8.34928 18.9407 TIMING: 4546000 CPU: 11851, 0.00259659/step Wall: 11851, 0.00259659/step, 3.93384 hours remaining, 211.640625 MB of memory in use. ENERGY: 4546000 566.1892 1758.4282 1715.0028 113.4153 -213114.9443 18477.0966 0.0000 0.0000 34320.0796 -156164.7326 297.6415 -190484.8122 -156072.7770 297.6256 44.6391 79.3792 560521.2228 11.6009 11.6210 PRESSURE: 4547000 87.9986 43.259 56.5376 43.2593 0.408894 -10.4895 56.5391 -10.4892 1.76856 GPRESSURE: 4547000 127.504 14.6375 61.5498 63.5542 56.9354 -22.8506 104.4 1.17251 16.7932 PRESSAVG: 4547000 0.542869 -2.95844 14.1463 -2.95838 8.18347 -0.987599 14.1463 -0.987571 -7.59635 GPRESSAVG: 4547000 0.364575 -2.62677 14.3862 -3.2488 8.24767 -1.26469 13.8379 -0.32484 -7.40898 TIMING: 4547000 CPU: 11853.6, 0.00256794/step Wall: 11853.6, 0.00256794/step, 3.88971 hours remaining, 211.640625 MB of memory in use. ENERGY: 4547000 586.0847 1726.0326 1750.7209 107.3570 -212766.5329 18388.7499 0.0000 0.0000 34375.0030 -155832.5847 298.1179 -190207.5877 -155744.2085 296.9644 30.0587 67.0776 561413.9819 0.3767 0.4011 PRESSURE: 4548000 -41.3121 6.45422 162.505 6.45481 -361.849 -210.238 162.504 -210.238 -3.50548 GPRESSURE: 4548000 -8.16157 62.9824 100.546 -0.524286 -286.549 -369.754 147.014 -120.57 -17.392 PRESSAVG: 4548000 33.1231 32.1047 24.3168 32.1047 -20.0271 3.89426 24.3168 3.89426 7.95264 GPRESSAVG: 4548000 33.311 32.3185 24.0591 32.2724 -20.057 4.03531 24.8447 3.84633 7.87942 TIMING: 4548000 CPU: 11856.2, 0.00257037/step Wall: 11856.2, 0.00257037/step, 3.89269 hours remaining, 211.640625 MB of memory in use. ENERGY: 4548000 591.7241 1754.9517 1726.5835 107.5988 -212446.0283 18185.9984 0.0000 0.0000 34581.4206 -155497.7513 299.9080 -190079.1719 -155400.4684 298.1238 -135.5554 -104.0340 562849.4605 7.0162 7.0445 LDB: ============= START OF LOAD BALANCING ============== 11860.2 LDB: ============== END OF LOAD BALANCING =============== 11860.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11860.2 LDB: ============= START OF LOAD BALANCING ============== 11860.5 LDB: Largest compute 5840 load 0.025610 is 21.5% of average load 0.119381 LDB: Average compute 0.001341 is 1.1% of average load 0.119381 LDB: TIME 11860.5 LOAD: AVG 0.119381 MAX 0.163962 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 11860.5 LOAD: AVG 0.119381 MAX 0.163962 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 11860.5 LOAD: AVG 0.119381 MAX 0.163962 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11860.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11860.5 PRESSURE: 4549000 -65.1983 27.2693 -3.40753 27.2686 30.1986 -43.6597 -3.40861 -43.6576 -27.5204 GPRESSURE: 4549000 19.8647 -29.6129 -17.3078 123.447 2.47839 -19.215 -44.5493 -115.397 11.9101 PRESSAVG: 4549000 -23.845 22.8051 8.96416 22.8051 12.929 -14.4913 8.96416 -14.4913 -0.884735 GPRESSAVG: 4549000 -23.5623 22.8344 8.89664 22.9498 12.7674 -14.7034 8.52328 -14.4368 -0.965869 TIMING: 4549000 CPU: 11858.8, 0.00258577/step Wall: 11858.8, 0.00258577/step, 3.91529 hours remaining, 211.257812 MB of memory in use. ENERGY: 4549000 606.2091 1781.7844 1738.0417 96.5723 -212414.5690 18321.7293 0.0000 0.0000 34355.1133 -155515.1190 297.9454 -189870.2323 -155425.2581 298.7036 -20.8400 11.4177 561503.0853 -3.9336 -3.9202 PRESSURE: 4550000 -23.9245 -10.745 -83.9185 -10.7451 -339.593 79.3314 -83.9177 79.3298 -268.488 GPRESSURE: 4550000 -40.6335 -6.30413 -128.91 -28.1912 -289.033 89.6159 -128.928 39.5359 -206.986 PRESSAVG: 4550000 -1.96447 -8.05772 18.248 -8.05776 14.6495 -12.8504 18.248 -12.8504 -11.1266 GPRESSAVG: 4550000 -2.14152 -7.9972 18.3918 -8.38696 14.9447 -12.9199 18.5836 -12.8223 -11.2444 TIMING: 4550000 CPU: 11861.3, 0.00256995/step Wall: 11861.3, 0.00256995/step, 3.89062 hours remaining, 211.460938 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: 4550000 639.7698 1775.2578 1737.0613 102.6240 -211848.8685 18045.5941 0.0000 0.0000 34309.6810 -155238.8804 297.5513 -189548.5614 -155145.0060 299.1530 -210.6686 -178.8841 564474.2710 0.5195 0.5196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4550000 WRITING COORDINATES TO DCD FILE MD.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 -162.905 -103.242 -41.0984 -103.244 57.2579 -48.143 -41.098 -48.141 125.07 GPRESSURE: 4551000 -104.928 -51.1599 92.8006 -92.0979 80.4716 37.5746 -37.356 -85.7163 148.27 PRESSAVG: 4551000 6.61906 23.4148 7.82087 23.4147 8.31968 -0.529523 7.82092 -0.529525 1.47523 GPRESSAVG: 4551000 6.65142 23.2778 7.91158 23.5129 8.20986 -0.338108 7.62518 -0.433152 1.65366 TIMING: 4551000 CPU: 11864.7, 0.00334627/step Wall: 11864.7, 0.00334627/step, 5.06496 hours remaining, 211.585938 MB of memory in use. ENERGY: 4551000 619.7369 1793.1108 1737.9736 107.9029 -212352.1352 18384.9849 0.0000 0.0000 34708.9144 -154999.5117 301.0137 -189708.4261 -154895.2409 299.4575 6.4742 41.2711 561903.0344 5.4713 5.5050 PRESSURE: 4552000 -4.88616 106.46 78.5078 106.462 -43.679 107.077 78.5083 107.078 -113.528 GPRESSURE: 4552000 -2.2277 69.7504 92.9484 141.69 61.6247 104.487 68.12 136.505 -119.454 PRESSAVG: 4552000 -0.818435 -15.3501 -4.93139 -15.3501 -7.86971 0.248094 -4.9314 0.248142 17.7689 GPRESSAVG: 4552000 -0.988708 -15.2162 -5.01698 -15.5465 -7.76738 0.651399 -5.20975 -0.103964 17.7773 TIMING: 4552000 CPU: 11867.2, 0.00256535/step Wall: 11867.2, 0.00256535/step, 3.88222 hours remaining, 211.585938 MB of memory in use. ENERGY: 4552000 589.3255 1763.3275 1751.3643 94.7207 -212332.7016 18330.7452 0.0000 0.0000 34440.0098 -155363.2086 298.6816 -189803.2184 -155265.3865 300.5669 -54.0312 -20.0189 562261.2406 3.0269 3.0071 LDB: ============= START OF LOAD BALANCING ============== 11871.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11871.3 LDB: =============== DONE WITH MIGRATION ================ 11871.3 LDB: ============= START OF LOAD BALANCING ============== 11871.5 LDB: Largest compute 5840 load 0.027094 is 22.7% of average load 0.119328 LDB: Average compute 0.001342 is 1.1% of average load 0.119328 LDB: TIME 11871.5 LOAD: AVG 0.119328 MAX 0.164097 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.285 MB LDB: TIME 11871.5 LOAD: AVG 0.119328 MAX 0.164097 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.309 MB LDB: TIME 11871.5 LOAD: AVG 0.119328 MAX 0.164097 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.309 MB LDB: ============== END OF LOAD BALANCING =============== 11871.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11871.5 PRESSURE: 4553000 -213.118 -94.8827 53.9073 -94.8819 160.052 -53.7352 53.908 -53.7345 223.405 GPRESSURE: 4553000 -169.345 -143.224 99.0152 -81.3043 208.357 -98.7449 87.913 -68.4385 233.744 PRESSAVG: 4553000 28.0946 20.0014 -13.7819 20.0014 -5.25259 -12.1148 -13.782 -12.1148 -23.8541 GPRESSAVG: 4553000 27.9707 19.8533 -13.7682 20.0265 -5.14612 -12.4534 -13.7393 -11.9098 -23.8384 TIMING: 4553000 CPU: 11869.8, 0.00257912/step Wall: 11869.8, 0.00257912/step, 3.90235 hours remaining, 211.117188 MB of memory in use. ENERGY: 4553000 589.0575 1786.2993 1733.4193 95.7513 -212870.6866 18548.7140 0.0000 0.0000 34645.4080 -155472.0373 300.4629 -190117.4453 -155365.3404 298.5544 56.7798 90.9184 561938.9526 -0.3374 -0.3379 PRESSURE: 4554000 -147.693 -61.83 -11.0176 -61.8304 -19.2 -37.7304 -11.0175 -37.7301 -276.791 GPRESSURE: 4554000 -80.7676 -101.761 -28.9062 -51.9885 -41.1606 -88.1358 -36.604 -10.1239 -219.018 PRESSAVG: 4554000 18.8175 -34.1718 9.63228 -34.1718 0.152743 -7.09799 9.6323 -7.09792 -7.51878 GPRESSAVG: 4554000 19.0835 -34.2056 9.35474 -34.2521 -0.284154 -7.00807 9.89973 -7.34982 -7.37494 TIMING: 4554000 CPU: 11872.4, 0.0025716/step Wall: 11872.4, 0.0025716/step, 3.89027 hours remaining, 211.316406 MB of memory in use. ENERGY: 4554000 634.5779 1768.2305 1745.4434 98.0007 -212484.5632 18172.8013 0.0000 0.0000 34344.4931 -155721.0163 297.8533 -190065.5094 -155632.3851 298.9495 -147.8945 -113.6489 561871.6840 3.8172 3.8081 WRITING COORDINATES TO DCD FILE MD.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: 4555000 -20.5286 -68.203 167.718 -68.2027 -184.581 11.4958 167.719 11.4949 252.52 GPRESSURE: 4555000 -9.57296 5.46354 146.703 -121.79 -98.9996 60.753 130.582 4.66701 260.565 PRESSAVG: 4555000 -22.4561 -28.7911 -37.0713 -28.7911 3.88293 8.78514 -37.0712 8.78514 -7.62592 GPRESSAVG: 4555000 -22.473 -28.8732 -36.877 -28.7555 3.94141 8.69776 -37.315 8.81054 -7.93308 TIMING: 4555000 CPU: 11875, 0.00263277/step Wall: 11875, 0.00263277/step, 3.98207 hours remaining, 211.316406 MB of memory in use. ENERGY: 4555000 586.2530 1738.6703 1740.7371 99.1302 -212678.5914 18361.3529 0.0000 0.0000 34354.6406 -155797.8074 297.9413 -190152.4480 -155707.3163 297.8609 15.8035 50.6641 561239.4816 -8.7330 -8.8215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4555000 PRESSURE: 4556000 31.558 62.4863 40.3794 62.4859 -29.9186 -46.7126 40.3788 -46.7131 -266.369 GPRESSURE: 4556000 74.0658 13.3313 93.8073 68.8459 33.4784 -14.07 -37.3482 -4.17524 -269.238 PRESSAVG: 4556000 -26.0711 -6.16751 -4.42708 -6.16755 -3.74659 -1.17216 -4.42709 -1.17218 27.5696 GPRESSAVG: 4556000 -26.426 -6.05141 -4.55766 -6.20007 -3.58607 -0.926016 -4.32332 -1.20902 27.7454 TIMING: 4556000 CPU: 11877.6, 0.00257709/step Wall: 11877.6, 0.00257709/step, 3.89714 hours remaining, 211.316406 MB of memory in use. ENERGY: 4556000 643.1936 1752.4862 1750.1366 100.7525 -212744.2829 18288.1714 0.0000 0.0000 34462.2850 -155747.2575 298.8748 -190209.5425 -155665.3821 298.8209 -88.2432 -53.8978 560729.1920 -0.7494 -0.7555 LDB: ============= START OF LOAD BALANCING ============== 11881.6 LDB: ============== END OF LOAD BALANCING =============== 11881.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11881.6 LDB: ============= START OF LOAD BALANCING ============== 11881.9 LDB: Largest compute 5840 load 0.027371 is 23.0% of average load 0.119257 LDB: Average compute 0.001338 is 1.1% of average load 0.119257 LDB: TIME 11881.9 LOAD: AVG 0.119257 MAX 0.165142 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.609 MB LDB: TIME 11881.9 LOAD: AVG 0.119257 MAX 0.165142 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: TIME 11881.9 LOAD: AVG 0.119257 MAX 0.165142 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: ============== END OF LOAD BALANCING =============== 11881.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11881.9 PRESSURE: 4557000 196.841 -80.6971 20.547 -80.6965 -79.5121 94.4561 20.547 94.4567 80.0921 GPRESSURE: 4557000 218.132 -156.878 -58.2822 -54.158 -35.4911 70.1362 68.0819 59.311 103.727 PRESSAVG: 4557000 -34.2325 -23.9811 17.6811 -23.9811 27.9771 11.3494 17.681 11.3493 5.04052 GPRESSAVG: 4557000 -33.85 -24.0205 17.8592 -24.087 27.798 11.332 17.4388 11.3415 5.06622 TIMING: 4557000 CPU: 11880.2, 0.00258933/step Wall: 11880.2, 0.00258933/step, 3.91492 hours remaining, 211.316406 MB of memory in use. ENERGY: 4557000 619.0300 1734.8886 1739.8624 101.6310 -212476.9550 18338.5090 0.0000 0.0000 34403.1913 -155539.8425 298.3623 -189943.0338 -155447.3164 298.6844 65.8071 95.4557 559937.5317 -0.4050 -0.3286 PRESSURE: 4558000 -210.231 -154.873 -4.87207 -154.873 -145.223 -110.332 -4.87189 -110.331 -256.047 GPRESSURE: 4558000 -168.322 -68.0658 -37.8348 -194.047 -79.6489 -96.515 -40.0448 -59.7831 -269.932 PRESSAVG: 4558000 -12.0365 -21.0615 2.5802 -21.0615 -0.0238179 -9.17951 2.58023 -9.17952 -23.1226 GPRESSAVG: 4558000 -12.1371 -20.5951 2.50562 -20.8481 0.198964 -9.79444 3.10604 -8.84144 -23.1903 TIMING: 4558000 CPU: 11882.8, 0.00257012/step Wall: 11882.8, 0.00257012/step, 3.88516 hours remaining, 211.386719 MB of memory in use. ENERGY: 4558000 624.1887 1790.6739 1759.0031 100.3391 -212322.4082 18003.8224 0.0000 0.0000 34611.3521 -155433.0291 300.1676 -190044.3811 -155341.8630 298.5718 -203.8336 -172.6344 562137.1396 -11.7277 -11.7095 PRESSURE: 4559000 227.024 -8.40162 15.6789 -8.40024 -37.4626 43.554 15.6786 43.5545 -4.52084 GPRESSURE: 4559000 233.92 -6.90015 -13.8077 -17.2033 20.4548 -64.8949 59.144 83.7745 42.888 PRESSAVG: 4559000 46.5905 -7.46205 9.19288 -7.462 -28.8351 2.58831 9.19288 2.58832 -16.2845 GPRESSAVG: 4559000 46.6135 -7.66304 9.33553 -7.47074 -28.9391 2.93036 8.76769 2.39792 -16.2569 TIMING: 4559000 CPU: 11885.3, 0.00256274/step Wall: 11885.3, 0.00256274/step, 3.8733 hours remaining, 211.386719 MB of memory in use. ENERGY: 4559000 602.3705 1743.6928 1743.7097 111.0284 -212791.6585 18442.5112 0.0000 0.0000 34625.5206 -155522.8254 300.2905 -190148.3459 -155426.1923 299.1378 61.6802 99.0876 561313.3846 0.4903 0.4725 WRITING VELOCITIES TO RESTART FILE AT STEP 4560000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4560000 WRITING COORDINATES TO RESTART FILE AT STEP 4560000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4560000 191.201 -62.5324 -5.96444 -62.5337 -332.13 -114.485 -5.96499 -114.485 -38.9169 GPRESSURE: 4560000 247.505 15.7978 93.8089 -58.3921 -248.717 -45.2996 -59.8083 -60.9407 -63.699 PRESSAVG: 4560000 25.2401 -8.06473 -26.7099 -8.06476 -23.573 -12.8904 -26.7099 -12.8904 22.7389 GPRESSAVG: 4560000 25.5822 -8.21592 -26.7399 -7.77441 -23.8362 -12.5647 -26.8375 -12.7776 22.6034 TIMING: 4560000 CPU: 11887.9, 0.00260095/step Wall: 11887.9, 0.00260095/step, 3.93032 hours remaining, 211.386719 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: 4560000 602.8502 1758.6935 1727.2036 106.0391 -211887.7191 18051.6606 0.0000 0.0000 34445.5663 -155195.7058 298.7298 -189641.2721 -155103.9259 299.3996 -59.9487 -21.6369 561853.8716 8.1353 8.1165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4560000 LDB: ============= START OF LOAD BALANCING ============== 11892 LDB: ============== END OF LOAD BALANCING =============== 11892 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11892 LDB: ============= START OF LOAD BALANCING ============== 11892.2 LDB: Largest compute 5840 load 0.026746 is 22.4% of average load 0.119347 LDB: Average compute 0.001332 is 1.1% of average load 0.119347 LDB: TIME 11892.2 LOAD: AVG 0.119347 MAX 0.165842 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.891 MB LDB: TIME 11892.2 LOAD: AVG 0.119347 MAX 0.165842 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.094 MB LDB: TIME 11892.2 LOAD: AVG 0.119347 MAX 0.165842 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.094 MB LDB: ============== END OF LOAD BALANCING =============== 11892.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11892.2 PRESSURE: 4561000 68.4717 145.029 189.817 145.029 30.5723 98.291 189.817 98.2907 190.248 GPRESSURE: 4561000 92.129 167.098 174.341 8.47419 61.3125 -5.05267 169.123 189.862 231.812 PRESSAVG: 4561000 21.1466 9.95311 17.9785 9.95314 -11.6806 -20.0057 17.9785 -20.0057 -1.50639 GPRESSAVG: 4561000 21.01 9.96243 18.0325 9.97481 -11.8133 -20.0488 18.0653 -20.1782 -1.38876 TIMING: 4561000 CPU: 11890.5, 0.00258728/step Wall: 11890.5, 0.00258728/step, 3.90896 hours remaining, 210.609375 MB of memory in use. ENERGY: 4561000 590.1061 1797.5625 1755.3420 96.0938 -212396.9146 18328.8239 0.0000 0.0000 34712.5082 -155116.4780 301.0449 -189828.9863 -155022.8218 299.7148 96.4305 128.4177 561775.0818 2.6532 2.6027 PRESSURE: 4562000 -83.2451 56.0609 52.7274 56.0606 -234.596 -35.9924 52.7276 -35.9946 -278.867 GPRESSURE: 4562000 -30.519 -35.6585 -39.5189 93.0077 -267.204 -42.1919 88.1572 -38.3451 -202.712 PRESSAVG: 4562000 7.50594 6.41056 14.7489 6.41054 5.77202 3.59145 14.7489 3.59144 8.62044 GPRESSAVG: 4562000 7.59871 6.38408 14.73 6.4892 5.53949 3.55713 15.0085 3.42338 8.683 TIMING: 4562000 CPU: 11893.1, 0.00258423/step Wall: 11893.1, 0.00258423/step, 3.90363 hours remaining, 210.609375 MB of memory in use. ENERGY: 4562000 632.4545 1790.1735 1761.9411 101.0873 -211788.2475 17948.4242 0.0000 0.0000 34597.5559 -154956.6109 300.0479 -189554.1668 -154863.9880 299.6370 -198.9026 -166.8114 561777.7570 7.2995 7.2737 PRESSURE: 4563000 -27.7782 -111.414 -220.341 -111.413 -170.776 32.1518 -220.341 32.1517 -129.104 GPRESSURE: 4563000 -17.4456 6.91686 -183.883 -98.4502 -95.8412 -18.1218 -213.658 -45.3441 -116.914 PRESSAVG: 4563000 33.8866 -6.78536 -25.4063 -6.78538 -6.55064 8.67065 -25.4063 8.67062 -42.4666 GPRESSAVG: 4563000 33.8692 -6.84525 -24.8862 -6.91653 -6.25824 8.84844 -25.8146 8.46362 -42.5057 TIMING: 4563000 CPU: 11895.7, 0.00256964/step Wall: 11895.7, 0.00256964/step, 3.88087 hours remaining, 210.609375 MB of memory in use. ENERGY: 4563000 627.9553 1806.4507 1722.4033 95.1424 -211833.9459 18029.1212 0.0000 0.0000 34522.7510 -155030.1220 299.3992 -189552.8730 -154936.7686 299.8993 -109.2195 -76.7335 562586.0560 -5.0435 -4.9649 PRESSURE: 4564000 213.342 136.497 116.634 136.496 -160.258 106.312 116.633 106.311 30.8714 GPRESSURE: 4564000 232.84 113.693 203.643 201.456 -103.885 140.891 114.011 131.485 57.5905 PRESSAVG: 4564000 14.1246 4.74991 -8.51429 4.74987 -22.9589 -2.08776 -8.51427 -2.0878 22.9835 GPRESSAVG: 4564000 14.1182 4.8522 -8.53181 4.84857 -22.7311 -2.64326 -8.8064 -1.7734 22.7906 TIMING: 4564000 CPU: 11898.2, 0.00256764/step Wall: 11898.2, 0.00256764/step, 3.87713 hours remaining, 210.609375 MB of memory in use. ENERGY: 4564000 573.1635 1838.8865 1718.6712 102.9764 -212445.0344 18418.2660 0.0000 0.0000 34712.9592 -155080.1116 301.0488 -189793.0708 -154987.1820 299.9451 27.9852 62.1820 562593.3880 4.7164 4.7259 LDB: ============= START OF LOAD BALANCING ============== 11902.3 LDB: ============== END OF LOAD BALANCING =============== 11902.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11902.3 LDB: ============= START OF LOAD BALANCING ============== 11902.5 LDB: Largest compute 5840 load 0.027397 is 23.0% of average load 0.119252 LDB: Average compute 0.001337 is 1.1% of average load 0.119252 LDB: TIME 11902.5 LOAD: AVG 0.119252 MAX 0.165379 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.152 MB LDB: TIME 11902.5 LOAD: AVG 0.119252 MAX 0.165379 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.152 MB LDB: TIME 11902.5 LOAD: AVG 0.119252 MAX 0.165379 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11902.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11902.5 PRESSURE: 4565000 -158.072 24.4475 25.1124 24.4467 -118.384 -21.7003 25.1126 -21.7004 -22.2054 GPRESSURE: 4565000 -108.484 60.9587 -14.5448 46.7449 -110.761 -16.9609 34.9146 27.1151 7.79679 PRESSAVG: 4565000 2.66485 0.380437 21.362 0.380423 9.79307 9.14256 21.3621 9.14251 -3.2899 GPRESSAVG: 4565000 2.80223 0.182757 20.9923 -0.0585959 9.67387 9.53155 21.4994 9.14851 -3.20333 TIMING: 4565000 CPU: 11900.8, 0.00258486/step Wall: 11900.8, 0.00258486/step, 3.90242 hours remaining, 212.917969 MB of memory in use. ENERGY: 4565000 590.0424 1804.2822 1747.1715 96.8066 -211980.3582 17959.7825 0.0000 0.0000 34400.1351 -155382.1378 298.3358 -189782.2729 -155285.6069 299.6882 -99.5537 -70.4828 561218.5866 3.0560 3.0909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4565000 WRITING VELOCITIES TO RESTART FILE AT STEP 4565000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4565000 WRITING COORDINATES TO RESTART FILE AT STEP 4565000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4566000 -83.9529 68.8932 -68.4307 68.8924 -390.191 49.6933 -68.4305 49.6931 81.7083 GPRESSURE: 4566000 -53.8236 55.1166 17.8312 168.315 -326.359 84.2404 -54.2746 84.407 78.1511 PRESSAVG: 4566000 9.12486 -6.39865 -16.4676 -6.39865 -2.11331 10.4959 -16.4676 10.4959 -10.0915 GPRESSAVG: 4566000 8.80528 -6.09296 -16.2803 -6.50332 -1.98659 10.3435 -16.0797 10.5043 -10.0151 TIMING: 4566000 CPU: 11903.4, 0.0025894/step Wall: 11903.4, 0.0025894/step, 3.90856 hours remaining, 213.113281 MB of memory in use. ENERGY: 4566000 610.7610 1783.8634 1738.6799 105.9907 -211976.9839 17980.5382 0.0000 0.0000 34342.0207 -155415.1300 297.8318 -189757.1508 -155312.2952 299.3039 -130.8120 -100.6771 560717.4138 -1.0266 -1.0655 PRESSURE: 4567000 176.733 -48.1466 49.3609 -48.1469 59.7435 -51.2974 49.3609 -51.2971 -61.4023 GPRESSURE: 4567000 214.527 -38.4096 -34.1386 -12.0185 97.9642 -20.3211 -18.6188 -38.7986 -44.5844 PRESSAVG: 4567000 -10.2146 -4.68461 -12.6685 -4.6846 -28.4818 12.2235 -12.6685 12.2235 23.1765 GPRESSAVG: 4567000 -10.0365 -4.86213 -12.3389 -4.5866 -28.3465 12.1708 -13.045 12.262 23.0275 TIMING: 4567000 CPU: 11906, 0.00256891/step Wall: 11906, 0.00256891/step, 3.87692 hours remaining, 213.113281 MB of memory in use. ENERGY: 4567000 616.3033 1766.6372 1727.2415 100.0779 -212318.0791 18267.2316 0.0000 0.0000 34654.3870 -155186.2006 300.5408 -189840.5876 -155093.1066 299.7673 58.3581 89.3023 560508.6631 -5.1733 -5.1185 PRESSURE: 4568000 4.89818 -227.011 117.642 -227.011 199.512 145.62 117.643 145.62 46.9151 GPRESSURE: 4568000 77.1753 -144.597 139.807 -284.991 172.164 169.144 36.8297 91.4521 94.3917 PRESSAVG: 4568000 26.2599 12.2089 -2.83401 12.2089 4.86433 0.567027 -2.83401 0.567007 -32.6257 GPRESSAVG: 4568000 26.5353 12.3206 -2.69074 12.4253 4.45389 0.785684 -2.90286 0.372046 -32.6497 TIMING: 4568000 CPU: 11908.5, 0.00256787/step Wall: 11908.5, 0.00256787/step, 3.87463 hours remaining, 213.113281 MB of memory in use. ENERGY: 4568000 534.0421 1772.3401 1761.3112 100.4511 -212421.0647 18361.8566 0.0000 0.0000 34402.1281 -155488.9355 298.3531 -189891.0636 -155390.4389 298.9460 83.7750 114.5770 561282.5310 -0.5005 -0.5535 LDB: ============= START OF LOAD BALANCING ============== 11912.6 LDB: ============== END OF LOAD BALANCING =============== 11912.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11912.6 LDB: ============= START OF LOAD BALANCING ============== 11912.8 LDB: Largest compute 5840 load 0.025344 is 21.2% of average load 0.119292 LDB: Average compute 0.001326 is 1.1% of average load 0.119292 LDB: TIME 11912.8 LOAD: AVG 0.119292 MAX 0.168517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.402 MB LDB: TIME 11912.8 LOAD: AVG 0.119292 MAX 0.168517 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.605 MB LDB: TIME 11912.8 LOAD: AVG 0.119292 MAX 0.168517 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11912.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11912.8 PRESSURE: 4569000 -268.029 89.6632 55.3528 89.6641 -264.464 40.7229 55.3532 40.7242 -243.055 GPRESSURE: 4569000 -189.404 67.5867 145.873 107.904 -268.754 0.0254622 -20.1655 103.719 -216.518 PRESSAVG: 4569000 -17.3264 -11.3057 21.1481 -11.3057 15.8895 -11.7468 21.148 -11.7468 13.1193 GPRESSAVG: 4569000 -17.623 -11.2891 20.7122 -11.8347 16.2956 -11.8974 21.3583 -11.3465 13.1706 TIMING: 4569000 CPU: 11911.1, 0.00257974/step Wall: 11911.1, 0.00257974/step, 3.89182 hours remaining, 210.031250 MB of memory in use. ENERGY: 4569000 624.8608 1792.2319 1736.8662 104.0399 -212011.5747 17922.8108 0.0000 0.0000 34470.5186 -155360.2465 298.9462 -189830.7651 -155269.5312 298.9686 -258.5160 -224.8921 564865.9141 3.8941 3.9477 PRESSURE: 4570000 -113.163 -49.5997 -20.8312 -49.5991 -22.4391 218.02 -20.8296 218.02 -44.9872 GPRESSURE: 4570000 -57.2597 -35.8919 89.6275 17.5276 24.1476 108.043 -43.408 170.489 -41.9674 PRESSAVG: 4570000 4.98084 -17.3292 5.1911 -17.3292 -24.7032 -19.0557 5.19112 -19.0557 31.0431 GPRESSAVG: 4570000 5.12134 -17.5362 5.39779 -17.0198 -25.0006 -19.4309 5.26675 -19.1874 31.1978 TIMING: 4570000 CPU: 11913.7, 0.00257028/step Wall: 11913.7, 0.00257028/step, 3.87684 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: 4570000 607.7897 1841.6699 1731.4051 101.8289 -212425.1377 18252.7964 0.0000 0.0000 34490.9668 -155398.6811 299.1236 -189889.6479 -155303.3646 299.0337 -60.1965 -25.0265 561194.4540 3.7736 3.7729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4570000 WRITING COORDINATES TO DCD FILE MD.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 -221.038 19.7944 -12.9945 19.7943 174.433 98.6432 -12.995 98.6427 -200.285 GPRESSURE: 4571000 -127.242 44.4004 -66.353 29.3436 152.349 150.457 -35.4196 36.3554 -175.673 PRESSAVG: 4571000 9.25985 -17.6335 15.1195 -17.6335 -9.19128 -35.7888 15.1195 -35.7888 -3.87435 GPRESSAVG: 4571000 9.33694 -17.4981 14.7668 -17.9466 -9.2504 -35.3686 15.2851 -36.3915 -4.03326 TIMING: 4571000 CPU: 11916.4, 0.00266327/step Wall: 11916.4, 0.00266327/step, 4.01636 hours remaining, 210.031250 MB of memory in use. ENERGY: 4571000 632.6473 1803.4136 1724.6835 98.9558 -212245.3126 18150.6336 0.0000 0.0000 34465.2230 -155369.7559 298.9003 -189834.9789 -155272.4231 299.3144 -82.2967 -50.1886 561545.6717 -1.2686 -1.3156 PRESSURE: 4572000 -68.4282 -12.2007 -191.178 -12.2007 -391.457 118.43 -191.178 118.43 -87.6878 GPRESSURE: 4572000 -52.6946 -7.99185 -220.993 20.0961 -317.395 97.4902 -142.486 140.36 -75.5914 PRESSAVG: 4572000 -0.0389369 10.7774 13.0433 10.7774 16.1317 4.9008 13.0434 4.90077 -19.961 GPRESSAVG: 4572000 -0.127984 10.6256 13.0779 10.9093 16.2724 4.54761 13.0632 5.19113 -20.0297 TIMING: 4572000 CPU: 11918.9, 0.00256731/step Wall: 11918.9, 0.00256731/step, 3.87094 hours remaining, 210.031250 MB of memory in use. ENERGY: 4572000 638.6902 1810.4385 1735.1205 93.1314 -212475.7234 17993.8073 0.0000 0.0000 34659.0307 -155545.5047 300.5811 -190204.5355 -155444.8184 298.9204 -182.5242 -148.5603 559660.6952 -1.2894 -1.2951 LDB: ============= START OF LOAD BALANCING ============== 11923 LDB: ============== END OF LOAD BALANCING =============== 11923 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11923 LDB: ============= START OF LOAD BALANCING ============== 11923.2 LDB: Largest compute 5840 load 0.025162 is 21.1% of average load 0.119262 LDB: Average compute 0.001334 is 1.1% of average load 0.119262 LDB: TIME 11923.2 LOAD: AVG 0.119262 MAX 0.166852 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.598 MB LDB: TIME 11923.2 LOAD: AVG 0.119262 MAX 0.166852 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.801 MB LDB: TIME 11923.2 LOAD: AVG 0.119262 MAX 0.166852 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11923.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11923.2 PRESSURE: 4573000 -49.9709 30.882 -158.924 30.8809 -103.869 162.859 -158.925 162.859 101.692 GPRESSURE: 4573000 10.2529 46.466 -150.317 -31.2837 -41.7764 178.583 -69.6219 69.7223 83.8519 PRESSAVG: 4573000 -15.3616 17.5306 -5.62996 17.5305 11.0918 -5.41731 -5.63 -5.4173 22.4622 GPRESSAVG: 4573000 -15.2545 17.6367 -5.56255 17.4544 11.0455 -5.37874 -5.61448 -5.4297 22.39 TIMING: 4573000 CPU: 11921.5, 0.00258662/step Wall: 11921.5, 0.00258662/step, 3.89933 hours remaining, 212.343750 MB of memory in use. ENERGY: 4573000 590.8607 1778.4861 1745.7266 104.8779 -212744.0597 18309.5398 0.0000 0.0000 34353.3482 -155861.2203 297.9301 -190214.5686 -155767.8189 298.5699 -17.3829 17.4428 562092.9495 6.0642 6.0603 PRESSURE: 4574000 -4.4579 106.233 -18.0407 106.234 -141.084 91.2603 -18.0401 91.2612 -91.1752 GPRESSURE: 4574000 24.2108 123.997 49.8904 141.866 -67.4902 130.36 -43.2541 80.2684 -92.5387 PRESSAVG: 4574000 25.5721 -4.47956 6.45578 -4.47957 -18.2452 -17.5231 6.45574 -17.5232 -8.39049 GPRESSAVG: 4574000 25.5881 -4.40715 6.51774 -4.34139 -18.2522 -17.0232 6.40501 -17.3331 -8.41039 TIMING: 4574000 CPU: 11924.1, 0.00256911/step Wall: 11924.1, 0.00256911/step, 3.87222 hours remaining, 212.414062 MB of memory in use. ENERGY: 4574000 595.8934 1722.4130 1741.5050 93.2718 -212431.4639 18196.6937 0.0000 0.0000 34451.8479 -155629.8393 298.7843 -190081.6872 -155535.3454 297.9764 -78.9057 -45.2727 560795.2436 -0.3545 -0.3582 WRITING VELOCITIES TO RESTART FILE AT STEP 4575000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4575000 WRITING COORDINATES TO RESTART FILE AT STEP 4575000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4575000 -214.79 72.5358 18.0292 72.5354 -326.699 -90.7567 18.0286 -90.7555 79.5236 GPRESSURE: 4575000 -184.031 163.073 81.3932 4.65257 -236.335 -38.9291 -20.8014 -55.8664 76.2289 PRESSAVG: 4575000 9.01106 1.76701 15.471 1.76702 -11.2657 -25.4343 15.471 -25.4342 -2.11033 GPRESSAVG: 4575000 8.95145 2.01031 15.4536 1.39383 -11.5121 -25.5462 14.8397 -25.3131 -1.75123 TIMING: 4575000 CPU: 11926.7, 0.0026024/step Wall: 11926.7, 0.0026024/step, 3.92167 hours remaining, 212.414062 MB of memory in use. ENERGY: 4575000 595.6048 1765.0081 1740.5558 103.8334 -212355.0178 18176.5741 0.0000 0.0000 34591.7139 -155381.7277 299.9973 -189973.4416 -155287.8657 299.0856 -153.9885 -114.7124 562810.7679 -1.4550 -1.4373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4575000 PRESSURE: 4576000 7.0661 -2.94163 -37.2905 -2.94183 14.6602 -113.461 -37.2901 -113.461 -58.4928 GPRESSURE: 4576000 21.8524 -40.3187 -22.6736 48.8633 53.4765 -120.746 -31.8289 -69.4801 -18.0672 PRESSAVG: 4576000 10.9878 -18.5684 12.1561 -18.5684 -7.9599 21.0394 12.156 21.0394 -8.87518 GPRESSAVG: 4576000 10.8498 -18.593 11.8153 -18.3925 -7.77438 21.0228 12.5257 20.8836 -9.00001 TIMING: 4576000 CPU: 11929.3, 0.00257541/step Wall: 11929.3, 0.00257541/step, 3.88028 hours remaining, 212.414062 MB of memory in use. ENERGY: 4576000 587.8527 1771.8562 1759.8449 102.7732 -212294.1892 18276.1467 0.0000 0.0000 34555.3403 -155240.3751 299.6818 -189795.7154 -155152.2399 299.1475 -12.2555 19.0872 562556.6733 -1.9491 -1.9749 LDB: ============= START OF LOAD BALANCING ============== 11933.3 LDB: ============== END OF LOAD BALANCING =============== 11933.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11933.3 LDB: ============= START OF LOAD BALANCING ============== 11933.6 LDB: Largest compute 5839 load 0.022981 is 19.3% of average load 0.119294 LDB: Average compute 0.001333 is 1.1% of average load 0.119294 LDB: TIME 11933.6 LOAD: AVG 0.119294 MAX 0.16752 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.672 MB LDB: TIME 11933.6 LOAD: AVG 0.119294 MAX 0.16752 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.672 MB LDB: TIME 11933.6 LOAD: AVG 0.119294 MAX 0.16752 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11933.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11933.6 PRESSURE: 4577000 56.6496 3.97864 18.9976 3.97838 -70.5444 -131.061 18.9978 -131.061 -43.7402 GPRESSURE: 4577000 95.1117 -37.4763 81.3099 23.1932 6.43256 -169.247 34.5788 -76.7039 -65.2576 PRESSAVG: 4577000 9.18299 -41.1791 9.52758 -41.1791 5.2374 -12.0561 9.52759 -12.056 11.7888 GPRESSAVG: 4577000 9.21162 -41.0712 9.93135 -41.6934 5.48195 -11.8051 9.4043 -11.9167 11.8064 TIMING: 4577000 CPU: 11931.8, 0.00259219/step Wall: 11931.8, 0.00259219/step, 3.90484 hours remaining, 211.691406 MB of memory in use. ENERGY: 4577000 599.4251 1748.6825 1730.6146 103.9828 -212340.0916 18286.2432 0.0000 0.0000 34424.2450 -155446.8982 298.5449 -189871.1432 -155359.0855 298.4900 -19.2116 12.0955 562669.6117 8.7364 8.8333 PRESSURE: 4578000 100.494 -8.65011 91.7183 -8.65113 230.258 -70.4622 91.7179 -70.4625 -127.353 GPRESSURE: 4578000 147.358 -0.78052 66.7012 6.24757 203.795 -32.8801 92.1353 -154.406 -53.2791 PRESSAVG: 4578000 -26.6268 11.873 -7.01726 11.873 -13.8937 -5.19855 -7.0172 -5.19861 34.4344 GPRESSAVG: 4578000 -26.398 11.9436 -7.71157 12.2086 -13.7703 -5.35865 -6.53665 -4.97901 34.2104 TIMING: 4578000 CPU: 11934.4, 0.00256159/step Wall: 11934.4, 0.00256159/step, 3.85804 hours remaining, 211.894531 MB of memory in use. ENERGY: 4578000 578.3065 1672.0359 1723.8848 106.3263 -212520.7254 18358.0557 0.0000 0.0000 34528.5722 -155553.5440 299.4497 -190082.1163 -155461.1355 299.2308 67.7998 99.2912 560400.5619 -2.0287 -1.9860 PRESSURE: 4579000 -204.764 -10.8647 -132.785 -10.8661 -394.69 5.24846 -132.785 5.24877 -129.375 GPRESSURE: 4579000 -170.91 72.6212 -169.882 -58.838 -431.421 -0.461556 -74.7226 34.5275 -16.9475 PRESSAVG: 4579000 -33.5537 -7.06669 0.577551 -7.06667 -9.97338 23.4567 0.577559 23.4567 41.768 GPRESSAVG: 4579000 -33.4601 -7.1565 1.16714 -7.24577 -10.1355 23.1844 0.168829 23.3762 41.8156 TIMING: 4579000 CPU: 11937, 0.00258024/step Wall: 11937, 0.00258024/step, 3.88541 hours remaining, 211.894531 MB of memory in use. ENERGY: 4579000 602.2727 1727.0134 1750.5701 98.1986 -211735.3781 17833.1067 0.0000 0.0000 34455.6987 -155268.5180 298.8177 -189724.2167 -155166.9187 298.9346 -242.9427 -206.4260 562429.2914 -0.5864 -0.5933 WRITING VELOCITIES TO RESTART FILE AT STEP 4580000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4580000 WRITING COORDINATES TO RESTART FILE AT STEP 4580000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4580000 -54.0596 92.5056 -28.2832 92.5061 -72.9495 83.5494 -28.2847 83.549 118.319 GPRESSURE: 4580000 -67.9074 47.7983 68.2076 130.574 10.4855 -9.4795 -42.8243 106.149 155.309 PRESSAVG: 4580000 10.8916 10.2413 7.14265 10.2413 -26.1207 -9.97059 7.14264 -9.97062 8.53153 GPRESSAVG: 4580000 10.5456 10.0565 6.98929 10.6402 -25.7469 -9.98593 6.8223 -9.9212 8.69545 TIMING: 4580000 CPU: 11939.9, 0.00286667/step Wall: 11939.9, 0.00286667/step, 4.31593 hours remaining, 212.019531 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: 4580000 580.4976 1774.2215 1740.2818 108.6205 -212402.7922 18275.7030 0.0000 0.0000 34338.7061 -155584.7618 297.8031 -189923.4678 -155497.9238 299.1918 -2.8965 32.6290 560868.0494 -2.2325 -2.1686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4580000 LDB: ============= START OF LOAD BALANCING ============== 11943.9 LDB: ============== END OF LOAD BALANCING =============== 11943.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11943.9 LDB: ============= START OF LOAD BALANCING ============== 11944.2 LDB: Largest compute 5839 load 0.022988 is 19.3% of average load 0.119272 LDB: Average compute 0.001331 is 1.1% of average load 0.119272 LDB: TIME 11944.2 LOAD: AVG 0.119272 MAX 0.167243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.094 MB LDB: TIME 11944.2 LOAD: AVG 0.119272 MAX 0.167243 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.094 MB LDB: TIME 11944.2 LOAD: AVG 0.119272 MAX 0.167243 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11944.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11944.2 PRESSURE: 4581000 85.1224 178.191 -129.483 178.193 -134.411 54.9132 -129.482 54.9118 292.951 GPRESSURE: 4581000 118.267 119.499 -177.942 285.463 -86.9965 119.135 13.8376 90.0542 322.098 PRESSAVG: 4581000 6.77707 22.4947 -14.4249 22.4947 15.9389 4.77214 -14.4249 4.77213 -27.0155 GPRESSAVG: 4581000 6.8733 22.6457 -15.0008 22.342 15.6822 4.47722 -13.6278 5.27931 -26.9545 TIMING: 4581000 CPU: 11942.4, 0.00257925/step Wall: 11942.4, 0.00257925/step, 3.88249 hours remaining, 212.859375 MB of memory in use. ENERGY: 4581000 601.1301 1799.3077 1710.5926 93.2620 -213046.9877 18634.1238 0.0000 0.0000 34728.2088 -155480.3627 301.1810 -190208.5715 -155388.3392 299.0490 81.2208 117.7896 563661.9486 -1.4332 -1.4664 PRESSURE: 4582000 -56.2525 26.558 -31.8549 26.5576 -13.1723 -3.10192 -31.8547 -3.10278 29.2319 GPRESSURE: 4582000 38.9269 -13.898 -60.5466 18.4114 -2.23947 -27.6629 -19.8184 33.4527 11.5491 PRESSAVG: 4582000 -31.3422 2.3041 -30.6173 2.30412 25.48 -7.67388 -30.6173 -7.67388 21.539 GPRESSAVG: 4582000 -31.2199 2.57093 -30.3036 1.95812 25.6034 -7.52784 -30.847 -7.89115 21.3024 TIMING: 4582000 CPU: 11945, 0.00255333/step Wall: 11945, 0.00255333/step, 3.84276 hours remaining, 213.058594 MB of memory in use. ENERGY: 4582000 612.9033 1817.2815 1729.1578 102.0219 -212456.1506 18325.4616 0.0000 0.0000 34787.4641 -155081.8605 301.6949 -189869.3246 -154996.1566 299.4158 -13.3976 16.0788 562820.5565 5.2256 5.2286 PRESSURE: 4583000 -69.6 81.5916 -1.37149 81.5905 117.192 34.962 -1.37156 34.964 21.5806 GPRESSURE: 4583000 -39.1133 13.3003 -59.1584 128.152 92.4125 62.1566 -2.12765 18.1629 105.258 PRESSAVG: 4583000 -23.2552 -27.7469 -0.0436968 -27.7469 31.2911 27.4211 -0.0437325 27.4212 -14.7284 GPRESSAVG: 4583000 -23.434 -27.9753 -0.167448 -27.6783 31.545 27.2901 -0.272505 27.4617 -14.563 TIMING: 4583000 CPU: 11947.5, 0.00256008/step Wall: 11947.5, 0.00256008/step, 3.85221 hours remaining, 213.058594 MB of memory in use. ENERGY: 4583000 609.8644 1809.0377 1733.2199 96.6010 -212296.4266 18297.3361 0.0000 0.0000 34676.5989 -155073.7685 300.7334 -189750.3674 -154977.9665 299.6389 23.0574 52.8525 562816.4176 -2.2308 -2.1506 PRESSURE: 4584000 178.319 8.97747 -89.8491 8.97694 165.649 -53.3573 -89.8498 -53.3573 297.063 GPRESSURE: 4584000 227.968 89.1469 -55.5194 -39.9598 215.319 -85.4526 -97.0024 -87.2253 294.444 PRESSAVG: 4584000 -20.1761 -10.983 3.23186 -10.9831 16.8328 15.5589 3.23181 15.559 3.44732 GPRESSAVG: 4584000 -20.1031 -10.9576 3.38222 -11.5399 16.5823 16.1056 3.53755 14.9183 3.37464 TIMING: 4584000 CPU: 11950.1, 0.00256573/step Wall: 11950.1, 0.00256573/step, 3.86 hours remaining, 213.058594 MB of memory in use. ENERGY: 4584000 565.2562 1789.6833 1742.0477 98.0389 -212801.4914 18748.8278 0.0000 0.0000 34566.4701 -155291.1674 299.7784 -189857.6375 -155204.0567 299.3219 213.6770 245.9106 561761.7427 0.0347 -0.0487 LDB: ============= START OF LOAD BALANCING ============== 11954.1 LDB: ============== END OF LOAD BALANCING =============== 11954.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11954.1 LDB: ============= START OF LOAD BALANCING ============== 11954.4 LDB: Largest compute 5839 load 0.022617 is 19.0% of average load 0.119250 LDB: Average compute 0.001338 is 1.1% of average load 0.119250 LDB: TIME 11954.4 LOAD: AVG 0.11925 MAX 0.166544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.355 MB LDB: TIME 11954.4 LOAD: AVG 0.11925 MAX 0.166544 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.555 MB LDB: TIME 11954.4 LOAD: AVG 0.11925 MAX 0.166544 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11954.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11954.4 PRESSURE: 4585000 -78.0665 -123.998 20.8205 -123.998 37.6241 -74.4176 20.8193 -74.4182 -274.726 GPRESSURE: 4585000 -48.8141 0.208147 -37.1931 -140.079 94.058 -84.2654 73.7191 -71.7509 -268.811 PRESSAVG: 4585000 -17.7505 -43.3144 13.8419 -43.3144 -7.32915 -17.7161 13.8418 -17.7162 35.7893 GPRESSAVG: 4585000 -17.7252 -43.3036 14.2602 -42.9381 -7.5098 -18.1924 13.6778 -17.5202 35.9133 TIMING: 4585000 CPU: 11952.7, 0.00257893/step Wall: 11952.7, 0.00257893/step, 3.87914 hours remaining, 212.539062 MB of memory in use. ENERGY: 4585000 602.2248 1740.6460 1751.2599 90.3708 -212189.8338 17872.8772 0.0000 0.0000 34542.2545 -155590.2007 299.5683 -190132.4552 -155503.0521 298.8838 -105.0560 -74.5224 560832.0163 3.5699 3.5594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4585000 WRITING COORDINATES TO DCD FILE MD.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 -105.209 -151.301 -63.3363 -151.299 -269.593 -49.4585 -63.3359 -49.4588 52.2954 GPRESSURE: 4586000 -104.515 -97.159 -50.0556 -231.481 -179.56 -28.256 -103.778 -63.6107 65.5248 PRESSAVG: 4586000 0.966962 -9.45486 -6.89248 -9.45488 -27.244 -14.3774 -6.89247 -14.3774 21.2644 GPRESSAVG: 4586000 0.87453 -9.25775 -7.30782 -9.47924 -27.0809 -14.0814 -7.21555 -14.2025 21.3758 TIMING: 4586000 CPU: 11955.4, 0.00273257/step Wall: 11955.4, 0.00273257/step, 4.10949 hours remaining, 212.738281 MB of memory in use. ENERGY: 4586000 603.1138 1794.9454 1727.6643 96.4845 -212674.3760 18248.0203 0.0000 0.0000 34774.0660 -155430.0816 301.5787 -190204.1477 -155343.3563 298.6354 -107.5022 -72.8501 562148.6690 -1.6708 -1.6102 PRESSURE: 4587000 29.1481 -26.4901 13.8649 -26.4902 129.528 -127.627 13.8636 -127.627 -333.924 GPRESSURE: 4587000 37.4247 -19.151 21.2168 29.6982 120.694 -124.148 -35.9935 -171.105 -238.796 PRESSAVG: 4587000 34.2764 -37.4965 4.35116 -37.4964 -15.8146 -2.99941 4.35111 -2.99939 -15.3179 GPRESSAVG: 4587000 34.4113 -37.5374 4.71324 -37.1555 -15.9065 -2.96173 4.27479 -3.37219 -15.4458 TIMING: 4587000 CPU: 11958, 0.00256225/step Wall: 11958, 0.00256225/step, 3.85262 hours remaining, 212.738281 MB of memory in use. ENERGY: 4587000 615.4490 1806.6707 1749.7924 95.9326 -212410.6239 18265.5723 0.0000 0.0000 34426.9660 -155450.2409 298.5685 -189877.2069 -155358.2580 299.2191 -58.4161 -26.8928 560967.1040 1.0480 1.0197 PRESSURE: 4588000 35.6888 -201.825 -63.7894 -201.825 -351.855 28.5425 -63.7892 28.5433 -84.5019 GPRESSURE: 4588000 86.4576 -229.82 -98.6851 -202.48 -361.917 47.6282 -40.9558 45.2987 -12.4694 PRESSAVG: 4588000 33.0391 1.01101 -27.2649 1.011 2.72098 -5.33287 -27.2649 -5.33281 -28.101 GPRESSAVG: 4588000 32.641 1.3406 -27.5689 0.562859 2.71829 -4.87077 -27.0788 -5.34272 -27.5541 TIMING: 4588000 CPU: 11960.6, 0.00256574/step Wall: 11960.6, 0.00256574/step, 3.85717 hours remaining, 212.738281 MB of memory in use. ENERGY: 4588000 635.2747 1795.9341 1743.9423 98.0929 -211997.2629 18230.8313 0.0000 0.0000 34526.6317 -154966.5559 299.4329 -189493.1876 -154868.6244 300.4806 -133.5561 -95.9762 562995.8478 2.5530 2.6017 LDB: ============= START OF LOAD BALANCING ============== 11964.6 LDB: ============== END OF LOAD BALANCING =============== 11964.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11964.6 LDB: ============= START OF LOAD BALANCING ============== 11964.8 LDB: Largest compute 5839 load 0.023240 is 19.5% of average load 0.119281 LDB: Average compute 0.001330 is 1.1% of average load 0.119281 LDB: TIME 11964.9 LOAD: AVG 0.119281 MAX 0.169071 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.746 MB LDB: TIME 11964.9 LOAD: AVG 0.119281 MAX 0.169071 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.746 MB LDB: TIME 11964.9 LOAD: AVG 0.119281 MAX 0.169071 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.746 MB LDB: ============== END OF LOAD BALANCING =============== 11964.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11964.9 PRESSURE: 4589000 6.9218 5.20578 149.261 5.20516 32.8003 177.635 149.261 177.634 -84.575 GPRESSURE: 4589000 1.19781 -52.6821 99.8834 70.4176 95.458 193.545 221.835 253.265 -40.313 PRESSAVG: 4589000 -6.59173 -4.58971 17.5507 -4.58966 -10.1892 -10.5816 17.5507 -10.5816 3.41259 GPRESSAVG: 4589000 -6.39309 -5.1363 17.126 -4.06097 -10.1522 -10.7993 18.0764 -10.7709 2.76452 TIMING: 4589000 CPU: 11963.1, 0.00258999/step Wall: 11963.1, 0.00258999/step, 3.8929 hours remaining, 210.234375 MB of memory in use. ENERGY: 4589000 611.9241 1787.4499 1742.8711 102.6454 -212150.8213 18148.9121 0.0000 0.0000 34692.9533 -155064.0654 300.8753 -189757.0187 -154967.4207 300.3261 -14.9510 18.7809 562430.3942 -4.4561 -4.5936 PRESSURE: 4590000 159.684 -32.077 129.896 -32.0759 -134.642 52.1405 129.896 52.1401 9.44067 GPRESSURE: 4590000 222.199 -10.5158 88.7573 -39.7254 -96.3802 45.9921 128.211 22.2716 17.6141 PRESSAVG: 4590000 35.8174 15.2952 2.34498 15.2952 -36.6853 30.9065 2.34494 30.9065 16.9293 GPRESSAVG: 4590000 35.7206 15.296 3.00525 15.1562 -36.281 30.8085 1.7501 31.1875 16.8493 TIMING: 4590000 CPU: 11965.7, 0.00257991/step Wall: 11965.7, 0.00257991/step, 3.87702 hours remaining, 210.234375 MB of memory 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 592.1369 1760.2941 1714.8209 102.9777 -212282.6511 18267.0621 0.0000 0.0000 34627.0142 -155218.3452 300.3034 -189845.3594 -155132.9668 299.6688 11.4944 47.8110 560273.8953 5.3538 5.4296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4590000 WRITING COORDINATES TO DCD FILE MD.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 -196.103 -25.8101 33.3721 -25.8102 -61.2855 -93.1363 33.3722 -93.1369 -110.718 GPRESSURE: 4591000 -121.484 -23.4121 19.2896 -3.08961 -15.4036 -114.908 25.8622 -143.204 -150.303 PRESSAVG: 4591000 6.02596 5.39393 17.4291 5.39392 -7.48632 20.2788 17.4291 20.2788 10.5991 GPRESSAVG: 4591000 6.35765 5.72921 17.3968 5.45747 -7.54742 20.5628 17.3965 20.0265 10.3632 TIMING: 4591000 CPU: 11969.4, 0.00369392/step Wall: 11969.4, 0.00369392/step, 5.55011 hours remaining, 210.234375 MB of memory in use. ENERGY: 4591000 579.7476 1768.0819 1711.2039 97.6719 -212165.7448 18114.4823 0.0000 0.0000 34583.7074 -155310.8498 299.9278 -189894.5573 -155213.9627 299.4190 -122.7023 -95.7301 561148.6460 3.0463 3.0578 PRESSURE: 4592000 -204.702 99.1966 81.5025 99.1952 -301.235 9.60837 81.5026 9.6082 -337.56 GPRESSURE: 4592000 -198.776 163.182 105.376 116.368 -254.676 59.5634 82.1503 24.3909 -288.341 PRESSAVG: 4592000 6.21919 -19.0905 3.12674 -19.0905 -5.53257 6.79141 3.12673 6.79143 3.61474 GPRESSAVG: 4592000 5.96704 -19.202 3.09853 -19.0829 -5.86369 6.68768 3.25964 6.84472 4.16079 TIMING: 4592000 CPU: 11972, 0.00258131/step Wall: 11972, 0.00258131/step, 3.8777 hours remaining, 210.234375 MB of memory in use. ENERGY: 4592000 622.8256 1741.3591 1710.0361 97.2911 -212076.8641 17871.6179 0.0000 0.0000 34430.1690 -155603.5652 298.5963 -190033.7342 -155510.2981 298.6703 -281.1656 -247.2646 562536.7174 1.4338 1.4214 LDB: ============= START OF LOAD BALANCING ============== 11976 LDB: ============== END OF LOAD BALANCING =============== 11976 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11976 LDB: ============= START OF LOAD BALANCING ============== 11976.3 LDB: Largest compute 5839 load 0.022650 is 19.0% of average load 0.119330 LDB: Average compute 0.001338 is 1.1% of average load 0.119330 LDB: TIME 11976.3 LOAD: AVG 0.11933 MAX 0.163863 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.801 MB LDB: TIME 11976.3 LOAD: AVG 0.11933 MAX 0.163863 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: TIME 11976.3 LOAD: AVG 0.11933 MAX 0.163863 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11976.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11976.3 PRESSURE: 4593000 173.425 -92.891 99.6033 -92.8914 -9.5687 26.8704 99.6029 26.8684 44.2374 GPRESSURE: 4593000 217.494 -119.156 58.62 -88.0578 24.911 73.4473 144.036 20.1129 60.7986 PRESSAVG: 4593000 0.114522 19.3569 8.37776 19.3568 -31.0283 2.57515 8.37779 2.57515 45.5104 GPRESSAVG: 4593000 0.049815 19.9117 8.50544 19.0847 -30.6883 2.39751 8.42826 2.90063 45.2222 TIMING: 4593000 CPU: 11974.6, 0.00257781/step Wall: 11974.6, 0.00257781/step, 3.87172 hours remaining, 212.289062 MB of memory in use. ENERGY: 4593000 564.7338 1792.6367 1751.3524 101.7218 -212931.3243 18370.0246 0.0000 0.0000 34306.1438 -156044.7112 297.5207 -190350.8550 -155947.3940 298.2557 69.3646 101.0680 560168.6739 4.8655 4.8612 PRESSURE: 4594000 2.66919 -73.9123 -74.7892 -73.9127 -112.669 -72.8482 -74.7892 -72.8476 -86.94 GPRESSURE: 4594000 19.4538 -67.5989 -69.4744 -102.562 -98.4005 -35.4037 -146.988 -54.5713 -21.4565 PRESSAVG: 4594000 10.9309 -10.3193 -34.7047 -10.3193 -12.372 -33.8448 -34.7047 -33.8448 13.2428 GPRESSAVG: 4594000 11.0586 -10.7457 -34.898 -10.1721 -12.7713 -33.6815 -34.5036 -34.247 13.2866 TIMING: 4594000 CPU: 11977.1, 0.0025699/step Wall: 11977.1, 0.0025699/step, 3.85913 hours remaining, 212.289062 MB of memory in use. ENERGY: 4594000 609.5509 1751.7710 1715.2503 94.2456 -212724.2447 18174.6674 0.0000 0.0000 34438.3162 -155940.4433 298.6669 -190378.7595 -155848.1393 297.9813 -65.6467 -33.4677 561202.6435 3.9339 3.8580 PRESSURE: 4595000 -122.027 42.259 30.9401 42.2606 180.775 33.2802 30.9403 33.2794 119.927 GPRESSURE: 4595000 -102.66 78.2158 -47.6413 44.1675 210.681 51.5625 81.4379 68.2755 178.69 PRESSAVG: 4595000 43.4543 -9.10481 -33.5643 -9.1048 -38.8645 1.44801 -33.5643 1.44803 -3.23333 GPRESSAVG: 4595000 43.4207 -8.92377 -33.3822 -8.85539 -38.7812 1.21167 -33.8433 1.88904 -3.12851 TIMING: 4595000 CPU: 11979.7, 0.00257713/step Wall: 11979.7, 0.00257713/step, 3.86928 hours remaining, 212.289062 MB of memory in use. ENERGY: 4595000 616.1983 1800.4268 1706.3894 114.7970 -212411.3866 18418.2257 0.0000 0.0000 34212.6864 -155542.6630 296.7102 -189755.3494 -155461.9853 298.4283 59.5584 95.5707 561785.4781 0.4521 0.5037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4595000 WRITING COORDINATES TO DCD FILE MD.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 -187.378 -93.4576 6.51398 -93.4574 -36.9633 132.53 6.5138 132.531 -41.2637 GPRESSURE: 4596000 -116.77 -93.3814 100.94 -115.392 9.88388 143.007 -48.404 166.59 -59.8778 PRESSAVG: 4596000 28.8408 17.973 12.1426 17.973 -39.0265 9.03763 12.1426 9.03764 3.33023 GPRESSAVG: 4596000 28.8492 17.539 12.0538 17.8526 -38.8963 8.69469 12.6479 9.44698 3.03296 TIMING: 4596000 CPU: 11982.3, 0.0025909/step Wall: 11982.3, 0.0025909/step, 3.88922 hours remaining, 212.289062 MB of memory in use. ENERGY: 4596000 580.6150 1775.6267 1727.2982 103.7835 -211942.0316 17992.3701 0.0000 0.0000 34662.3742 -155099.9638 300.6101 -189762.3380 -155007.6232 298.9781 -88.5351 -55.5879 561506.3736 -2.2852 -2.3380 LDB: ============= START OF LOAD BALANCING ============== 11986.3 LDB: ============== END OF LOAD BALANCING =============== 11986.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11986.3 LDB: ============= START OF LOAD BALANCING ============== 11986.6 LDB: Largest compute 5839 load 0.022952 is 19.2% of average load 0.119292 LDB: Average compute 0.001340 is 1.1% of average load 0.119292 LDB: TIME 11986.6 LOAD: AVG 0.119292 MAX 0.163753 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.066 MB LDB: TIME 11986.6 LOAD: AVG 0.119292 MAX 0.163753 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: TIME 11986.6 LOAD: AVG 0.119292 MAX 0.163753 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: ============== END OF LOAD BALANCING =============== 11986.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11986.6 PRESSURE: 4597000 -11.165 -6.65588 -132.608 -6.65581 5.59101 41.6794 -132.609 41.6807 -37.5251 GPRESSURE: 4597000 42.9664 31.7496 -92.4798 43.2214 68.4913 39.8703 -75.7811 40.4191 -49.6311 PRESSAVG: 4597000 -9.27646 23.64 1.57077 23.64 1.8317 -1.57947 1.5708 -1.57948 15.596 GPRESSAVG: 4597000 -9.23508 23.9464 1.67919 23.9099 1.88788 -1.6895 1.38876 -1.96707 15.5621 TIMING: 4597000 CPU: 11984.9, 0.00257198/step Wall: 11984.9, 0.00257198/step, 3.86011 hours remaining, 210.867188 MB of memory in use. ENERGY: 4597000 583.4446 1802.1911 1729.4993 99.4076 -212576.0433 18366.8520 0.0000 0.0000 34658.5192 -155336.1294 300.5767 -189994.6486 -155241.5917 300.1993 -14.3664 20.6089 561822.4830 2.7171 2.7383 PRESSURE: 4598000 -222.967 14.8079 69.2676 14.808 -93.2989 -212.793 69.2679 -212.792 -77.7624 GPRESSURE: 4598000 -213.234 -27.9467 141.929 33.3841 -55.3772 -203.023 42.3837 -221.931 -33.5155 PRESSAVG: 4598000 7.50708 8.19632 -29.7066 8.19633 -0.450202 -16.0616 -29.7066 -16.0615 -41.292 GPRESSAVG: 4598000 7.62674 8.65459 -29.7384 7.90882 -0.619409 -15.842 -29.2834 -15.7687 -41.1526 TIMING: 4598000 CPU: 11987.4, 0.00255773/step Wall: 11987.4, 0.00255773/step, 3.83802 hours remaining, 210.867188 MB of memory in use. ENERGY: 4598000 573.8786 1835.3612 1713.9988 99.6719 -212460.0744 18155.8336 0.0000 0.0000 34427.2379 -155654.0925 298.5709 -190081.3304 -155564.3612 298.5016 -131.3428 -100.7090 561292.4113 -11.4117 -11.3818 PRESSURE: 4599000 -160.976 50.0548 -51.291 50.0538 -145.176 -209.185 -51.2906 -209.185 -73.5819 GPRESSURE: 4599000 -116.905 69.8527 -74.1769 17.0643 -121.443 -221.546 -62.1601 -232.691 -51.208 PRESSAVG: 4599000 -37.4866 30.0186 10.5529 30.0186 34.7952 -17.8086 10.5529 -17.8086 2.73694 GPRESSAVG: 4599000 -37.5163 29.3067 10.4177 30.2913 34.6376 -17.9295 10.0161 -17.9496 2.69718 TIMING: 4599000 CPU: 11990, 0.00257266/step Wall: 11990, 0.00257266/step, 3.8597 hours remaining, 210.867188 MB of memory in use. ENERGY: 4599000 608.6966 1743.1419 1731.6440 96.9440 -212356.9669 18295.8830 0.0000 0.0000 34603.3585 -155277.2988 300.0983 -189880.6573 -155188.3990 299.3803 -126.5779 -96.5187 563302.1510 0.0152 -0.0605 PRESSURE: 4600000 212.019 -1.59305 28.3531 -1.59252 -8.26973 -210.422 28.3529 -210.422 106.366 GPRESSURE: 4600000 247.175 -35.8059 18.397 21.4898 69.1665 -215.066 47.4754 -146.374 99.8956 PRESSAVG: 4600000 -30.5589 42.8031 -14.3323 42.8032 35.9083 6.50431 -14.3323 6.5043 2.46753 GPRESSAVG: 4600000 -30.5555 42.9612 -14.2732 42.7179 35.907 6.69854 -14.4014 6.74685 2.59429 TIMING: 4600000 CPU: 11992.6, 0.00257379/step Wall: 11992.6, 0.00257379/step, 3.86068 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: 4600000 590.2713 1807.5652 1754.9419 113.8154 -212279.1557 18362.4179 0.0000 0.0000 34538.1280 -155112.0160 299.5326 -189650.1440 -155014.9634 299.4158 103.3716 138.7456 561584.4236 2.6056 2.6486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4600000 WRITING VELOCITIES TO RESTART FILE AT STEP 4600000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4600000 WRITING COORDINATES TO RESTART FILE AT STEP 4600000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 11996.9 LDB: ============== END OF LOAD BALANCING =============== 11996.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11996.9 LDB: ============= START OF LOAD BALANCING ============== 11997.1 LDB: Largest compute 5839 load 0.023190 is 19.5% of average load 0.119182 LDB: Average compute 0.001345 is 1.1% of average load 0.119182 LDB: TIME 11997.1 LOAD: AVG 0.119182 MAX 0.166709 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.535 MB LDB: TIME 11997.1 LOAD: AVG 0.119182 MAX 0.166709 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.738 MB LDB: TIME 11997.1 LOAD: AVG 0.119182 MAX 0.166709 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11997.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11997.1 PRESSURE: 4601000 -169.608 -106.307 38.0326 -106.306 28.3613 157.748 38.0324 157.748 30.2314 GPRESSURE: 4601000 -119.824 -76.5954 -65.3815 -80.7626 89.5512 178.393 -23.2777 156.959 28.8444 PRESSAVG: 4601000 -32.8059 0.716639 16.7189 0.716626 16.7676 -2.41662 16.7189 -2.41658 16.8246 GPRESSAVG: 4601000 -33.367 0.574034 16.8581 0.748888 17.1465 -2.66068 16.4454 -2.72901 16.915 TIMING: 4601000 CPU: 11995.4, 0.00282401/step Wall: 11995.4, 0.00282401/step, 4.23523 hours remaining, 211.121094 MB of memory in use. ENERGY: 4601000 612.6856 1741.3789 1756.7256 103.1651 -212216.6208 18321.2124 0.0000 0.0000 34519.2590 -155162.1943 299.3689 -189681.4532 -155062.0212 299.8763 -37.0051 -0.4763 560720.2161 0.2621 0.2315 PRESSURE: 4602000 -112.436 258.904 86.1122 258.904 -95.3744 50.4624 86.1134 50.4625 -112.25 GPRESSURE: 4602000 -7.94454 210.197 93.1027 191.818 -98.8157 108.048 154.213 21.0803 -111.87 PRESSAVG: 4602000 9.10721 -13.0248 4.64185 -13.0249 0.990742 11.2773 4.64185 11.2774 -7.61221 GPRESSAVG: 4602000 9.57066 -12.9875 4.34162 -13.0945 0.993989 11.379 4.70408 11.4882 -7.76063 TIMING: 4602000 CPU: 11998, 0.00257333/step Wall: 11998, 0.00257333/step, 3.85857 hours remaining, 211.324219 MB of memory in use. ENERGY: 4602000 584.6256 1811.2785 1760.9553 97.3098 -212404.6664 18162.9233 0.0000 0.0000 34439.3278 -155548.2461 298.6757 -189987.5739 -155450.7994 299.0380 -106.6870 -72.8767 562653.9571 0.8286 0.9347 PRESSURE: 4603000 198.254 -152.305 28.4731 -152.305 109.811 82.6417 28.4736 82.641 40.4152 GPRESSURE: 4603000 181.345 -131.267 -61.9643 -169.874 184.104 5.25143 20.4357 134.677 81.3411 PRESSAVG: 4603000 22.4256 17.3149 -26.0646 17.3148 14.5472 24.8455 -26.0646 24.8455 -31.281 GPRESSAVG: 4603000 22.5952 17.4814 -26.3691 17.2417 14.1319 24.81 -25.6543 24.538 -30.9561 TIMING: 4603000 CPU: 12000.6, 0.00257845/step Wall: 12000.6, 0.00257845/step, 3.86553 hours remaining, 211.324219 MB of memory in use. ENERGY: 4603000 607.9891 1759.7691 1730.2990 92.8847 -212451.8672 18469.7556 0.0000 0.0000 34618.4189 -155172.7509 300.2289 -189791.1698 -155078.0142 298.7991 116.1600 148.9300 561637.3051 1.8972 1.9237 PRESSURE: 4604000 24.1349 129.06 106.473 129.06 206.459 -64.828 106.473 -64.8294 64.1462 GPRESSURE: 4604000 92.9105 13.3776 75.5637 175.522 172.323 -121.143 87.4224 16.6036 123.113 PRESSAVG: 4604000 4.5916 10.3502 0.893367 10.3502 -7.18563 8.63116 0.893352 8.63115 0.683013 GPRESSAVG: 4604000 4.47455 9.97502 1.64205 9.90076 -6.81623 8.36419 0.710113 9.20123 0.578908 TIMING: 4604000 CPU: 12003.1, 0.00256515/step Wall: 12003.1, 0.00256515/step, 3.84488 hours remaining, 211.324219 MB of memory in use. ENERGY: 4604000 625.1190 1766.2804 1725.5548 99.8420 -212201.6106 18298.9468 0.0000 0.0000 34684.9066 -155000.9610 300.8055 -189685.8676 -154911.8062 300.2391 98.2466 129.4487 560396.4748 -0.6370 -0.5876 LDB: ============= START OF LOAD BALANCING ============== 12007.2 LDB: ============== END OF LOAD BALANCING =============== 12007.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12007.2 LDB: ============= START OF LOAD BALANCING ============== 12007.4 LDB: Largest compute 5839 load 0.023572 is 19.7% of average load 0.119367 LDB: Average compute 0.001339 is 1.1% of average load 0.119367 LDB: TIME 12007.4 LOAD: AVG 0.119367 MAX 0.165963 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 12007.4 LOAD: AVG 0.119367 MAX 0.165963 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.648 MB LDB: TIME 12007.4 LOAD: AVG 0.119367 MAX 0.165963 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.648 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12007.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 12007.4 Info: useSync: 0 useProxySync: 0 PRESSURE: 4605000 35.2829 51.4389 99.3046 51.4387 2.99139 38.2034 99.304 38.2031 -72.3432 GPRESSURE: 4605000 137.912 131.25 201.828 12.6022 -28.1336 -47.5801 -14.9355 46.2309 -39.3553 PRESSAVG: 4605000 43.3211 -7.28641 -22.8425 -7.28642 2.47704 9.54672 -22.8425 9.54676 -14.556 GPRESSAVG: 4605000 43.6623 -6.77615 -23.0929 -7.45627 2.61086 9.4858 -23.071 9.18264 -14.6563 TIMING: 4605000 CPU: 12005.7, 0.00258124/step Wall: 12005.7, 0.00258124/step, 3.86828 hours remaining, 210.867188 MB of memory in use. ENERGY: 4605000 598.4512 1802.0316 1706.5978 111.5988 -212095.8112 18275.5619 0.0000 0.0000 34672.6812 -154928.8887 300.6995 -189601.5699 -154831.7582 300.7643 -11.3563 23.4744 563482.9019 10.4140 10.5389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4605000 WRITING COORDINATES TO DCD FILE MD.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 -38.9574 53.4826 -88.5626 53.483 -88.2827 -59.2359 -88.5635 -59.2371 -15.9807 GPRESSURE: 4606000 -19.7582 136.751 -225.407 -42.2608 -75.1833 -94.6107 -157.13 -39.5391 44.4275 PRESSAVG: 4606000 -3.09565 -16.7442 -7.95829 -16.7443 -15.1231 1.15252 -7.95831 1.15254 12.7012 GPRESSAVG: 4606000 -3.12606 -17.3712 -8.14267 -16.5344 -15.0263 1.2177 -8.22464 1.07471 12.665 TIMING: 4606000 CPU: 12008.3, 0.00258725/step Wall: 12008.3, 0.00258725/step, 3.87657 hours remaining, 210.867188 MB of memory in use. ENERGY: 4606000 617.4841 1797.5010 1730.7862 97.5340 -212388.2834 18351.2924 0.0000 0.0000 34600.9049 -155192.7809 300.0770 -189793.6857 -155102.5067 299.6311 -47.7403 -16.8380 562434.2518 -1.8392 -1.8291 PRESSURE: 4607000 -41.3061 -116.394 -102.718 -116.396 -99.3593 173.866 -102.718 173.866 -491.848 GPRESSURE: 4607000 -45.5179 -90.0467 -138.546 -129.617 -75.1616 116.839 -113.755 173.912 -400.171 PRESSAVG: 4607000 -7.82128 -21.5022 -28.3143 -21.5022 -5.54404 -12.7113 -28.3143 -12.7113 1.79039 GPRESSAVG: 4607000 -7.9347 -21.2663 -28.2925 -21.3635 -5.3017 -12.4938 -28.2067 -12.7884 1.64186 TIMING: 4607000 CPU: 12010.9, 0.00255788/step Wall: 12010.9, 0.00255788/step, 3.83185 hours remaining, 210.867188 MB of memory in use. ENERGY: 4607000 594.8974 1786.8715 1745.4158 90.9307 -211669.9741 17845.9405 0.0000 0.0000 34588.9348 -155016.9833 299.9732 -189605.9182 -154915.0891 300.1254 -210.8377 -173.6169 562102.1641 -3.8583 -3.8648 PRESSURE: 4608000 16.7427 49.4204 80.4484 49.42 -111.465 -158.823 80.4478 -158.823 -78.7169 GPRESSURE: 4608000 -6.82722 37.7392 44.0281 87.697 -64.4007 -79.9492 91.3714 -237.872 4.24978 PRESSAVG: 4608000 23.9499 3.97767 -12.9235 3.97765 -47.4547 -29.6226 -12.9235 -29.6225 17.8264 GPRESSAVG: 4608000 23.599 3.79763 -13.5315 3.97875 -47.4905 -29.8529 -12.3551 -29.5066 17.7248 TIMING: 4608000 CPU: 12013.4, 0.00256277/step Wall: 12013.4, 0.00256277/step, 3.83847 hours remaining, 210.867188 MB of memory in use. ENERGY: 4608000 579.6289 1787.0496 1721.7986 107.5308 -212221.6450 18185.4146 0.0000 0.0000 34736.1503 -155104.0723 301.2499 -189840.2226 -155009.1914 300.5511 -57.8129 -22.3260 562290.1100 -1.8928 -2.0555 LDB: ============= START OF LOAD BALANCING ============== 12017.5 LDB: ============== END OF LOAD BALANCING =============== 12017.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12017.5 LDB: ============= START OF LOAD BALANCING ============== 12017.7 LDB: Largest compute 5840 load 0.024092 is 20.2% of average load 0.119355 LDB: Average compute 0.001341 is 1.1% of average load 0.119355 LDB: TIME 12017.7 LOAD: AVG 0.119355 MAX 0.164418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 12017.7 LOAD: AVG 0.119355 MAX 0.164418 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 12017.7 LOAD: AVG 0.119355 MAX 0.164418 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12017.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12017.7 PRESSURE: 4609000 46.1221 -72.62 112.293 -72.6204 -2.39244 47.3648 112.294 47.3631 170.957 GPRESSURE: 4609000 68.9692 -112.94 62.6743 -85.3523 43.2208 162.447 77.8084 84.3202 218.083 PRESSAVG: 4609000 22.7411 1.69445 23.5636 1.69447 -9.56502 9.70108 23.5636 9.70106 -7.34401 GPRESSAVG: 4609000 22.6884 1.52237 23.3272 1.88083 -9.52508 10.2211 23.8065 9.63602 -7.53695 TIMING: 4609000 CPU: 12016, 0.00258125/step Wall: 12016, 0.00258125/step, 3.86542 hours remaining, 212.027344 MB of memory in use. ENERGY: 4609000 575.1514 1766.4127 1702.6382 99.2877 -212731.1362 18520.5200 0.0000 0.0000 34448.1280 -155618.9981 298.7520 -190067.1261 -155520.4916 298.9709 71.5622 110.0908 560869.0249 1.9440 1.8754 PRESSURE: 4610000 -255.964 101.766 133.116 101.766 156.2 -233.917 133.117 -233.916 -63.0202 GPRESSURE: 4610000 -240.411 95.8382 131.054 4.64882 213.107 -247.673 190.631 -189.634 -29.45 PRESSAVG: 4610000 20.209 10.4095 5.13967 10.4096 -7.83822 15.1925 5.13971 15.1925 -11.2239 GPRESSAVG: 4610000 20.2917 10.8577 5.73739 10.0625 -7.97056 14.9299 4.75129 15.3497 -11.217 TIMING: 4610000 CPU: 12018.6, 0.00257438/step Wall: 12018.6, 0.00257438/step, 3.85442 hours remaining, 212.027344 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: 4610000 591.7159 1727.4716 1758.5220 97.5265 -212138.0628 18150.9342 0.0000 0.0000 34465.4649 -155346.4276 298.9024 -189811.8925 -155253.2155 299.1695 -54.2615 -18.9179 561616.2990 0.3823 0.3681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4610000 WRITING VELOCITIES TO RESTART FILE AT STEP 4610000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4610000 WRITING COORDINATES TO RESTART FILE AT STEP 4610000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4611000 74.3538 3.58525 -27.1262 3.58429 46.4785 177.852 -27.1262 177.853 -125.009 GPRESSURE: 4611000 151.293 15.5637 -44.5472 16.7749 42.385 134.186 31.7438 217.428 -106.388 PRESSAVG: 4611000 20.6552 4.02399 5.05521 4.02399 -34.5226 -0.573056 5.05523 -0.573058 -15.1606 GPRESSAVG: 4611000 20.9182 4.48441 4.74083 3.9608 -34.7291 -0.091991 5.04277 -0.786296 -15.1367 TIMING: 4611000 CPU: 12021.2, 0.00257982/step Wall: 12021.2, 0.00257982/step, 3.86184 hours remaining, 212.152344 MB of memory in use. ENERGY: 4611000 612.8456 1789.4024 1732.5279 114.9947 -212119.3504 18104.5935 0.0000 0.0000 34339.2209 -155425.7653 297.8075 -189764.9862 -155337.6347 299.1734 -1.3924 29.0966 561127.0538 -9.6760 -9.6492 PRESSURE: 4612000 -66.1119 -197.969 -65.4964 -197.97 -249.053 -98.4471 -65.496 -98.4498 177.49 GPRESSURE: 4612000 -37.227 -206.373 -116.025 -144.663 -189.462 -187.118 -111.927 -26.6785 189.225 PRESSAVG: 4612000 2.25554 -12.1957 0.0387455 -12.1957 8.48198 3.18888 0.038792 3.18887 -0.384813 GPRESSAVG: 4612000 1.90453 -12.9627 0.103753 -11.6655 8.72289 2.56017 0.245422 3.06839 -0.309679 TIMING: 4612000 CPU: 12023.7, 0.00256354/step Wall: 12023.7, 0.00256354/step, 3.83677 hours remaining, 212.152344 MB of memory in use. ENERGY: 4612000 589.9910 1760.3195 1744.7175 96.8890 -212496.9438 18178.8099 0.0000 0.0000 34427.1637 -155699.0533 298.5702 -190126.2170 -155609.5390 298.6436 -45.8917 -12.4881 561167.2410 3.4509 3.4392 LDB: ============= START OF LOAD BALANCING ============== 12027.8 LDB: ============== END OF LOAD BALANCING =============== 12027.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12027.8 LDB: ============= START OF LOAD BALANCING ============== 12028 LDB: Largest compute 5840 load 0.024854 is 20.8% of average load 0.119347 LDB: Average compute 0.001348 is 1.1% of average load 0.119347 LDB: TIME 12028 LOAD: AVG 0.119347 MAX 0.163034 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 12028 LOAD: AVG 0.119347 MAX 0.163034 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: TIME 12028 LOAD: AVG 0.119347 MAX 0.163034 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12028 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12028 PRESSURE: 4613000 -123.371 72.9979 -33.6438 72.9974 -236.691 -94.2403 -33.6434 -94.2396 -43.5663 GPRESSURE: 4613000 -76.922 83.0937 -143.404 154.585 -265.097 -114.283 13.941 -22.5419 37.7607 PRESSAVG: 4613000 -25.1917 16.9497 17.1128 16.9497 -10.0089 -27.2335 17.1128 -27.2335 31.0883 GPRESSAVG: 4613000 -24.979 17.1495 16.8792 16.5499 -9.95615 -26.8569 17.0997 -26.8237 31.0464 TIMING: 4613000 CPU: 12026.3, 0.002578/step Wall: 12026.3, 0.002578/step, 3.85769 hours remaining, 211.515625 MB of memory in use. ENERGY: 4613000 589.9554 1785.2667 1738.5797 88.1398 -212433.9732 18088.3381 0.0000 0.0000 34506.9251 -155636.7685 299.2619 -190143.6936 -155541.6420 299.3436 -134.5430 -101.4193 560726.1077 -1.3708 -1.2962 PRESSURE: 4614000 204.182 158.828 101.052 158.829 34.5074 -5.41516 101.052 -5.41501 179.147 GPRESSURE: 4614000 226.267 172.825 39.4311 172.874 81.0464 12.2138 234.048 10.5079 210.48 PRESSAVG: 4614000 14.2076 21.0967 -25.4113 21.0967 21.717 10.0457 -25.4113 10.0457 -21.9524 GPRESSAVG: 4614000 14.0583 21.1954 -24.9353 21.2096 21.7245 9.89389 -25.1215 10.6115 -21.7163 TIMING: 4614000 CPU: 12028.9, 0.00256946/step Wall: 12028.9, 0.00256946/step, 3.8442 hours remaining, 211.718750 MB of memory in use. ENERGY: 4614000 589.8765 1776.5285 1738.6343 106.1731 -213203.0802 18690.6118 0.0000 0.0000 34823.0289 -155478.2270 302.0034 -190301.2560 -155386.6115 299.2941 139.2785 172.5976 561827.1131 4.6574 4.6888 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4615000 WRITING COORDINATES TO RESTART FILE AT STEP 4615000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4615000 -268.614 -172.474 91.7371 -172.474 -325.832 36.6104 91.7371 36.6116 -59.9493 GPRESSURE: 4615000 -242.614 -181.582 132.664 -102.069 -270.622 23.0399 48.7697 67.6921 -30.8503 PRESSAVG: 4615000 2.71494 12.9232 20.1383 12.9231 6.58632 35.6254 20.1383 35.6254 -13.3817 GPRESSAVG: 4615000 2.96806 12.6816 20.1447 12.7424 6.58974 35.5389 20.0972 35.1768 -13.5228 TIMING: 4615000 CPU: 12031.5, 0.0026445/step Wall: 12031.5, 0.0026445/step, 3.95573 hours remaining, 211.718750 MB of memory in use. ENERGY: 4615000 608.0716 1802.3733 1735.1603 94.8418 -212114.0359 18094.9597 0.0000 0.0000 34435.5894 -155343.0398 298.6433 -189778.6292 -155248.6528 299.3390 -218.1317 -181.3623 563593.5774 -1.3602 -1.3217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4615000 WRITING VELOCITIES TO RESTART FILE AT STEP 4615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4616000 29.5978 79.317 -10.9834 79.3172 162.355 -78.7057 -10.9843 -78.7047 210.514 GPRESSURE: 4616000 108.828 64.1762 -5.41817 63.9213 191.909 -205.526 -13.0825 58.0725 198.029 PRESSAVG: 4616000 -2.28794 9.83748 0.536558 9.83747 -4.21033 -8.38157 0.53655 -8.38157 19.5573 GPRESSAVG: 4616000 -2.19039 9.85217 0.366335 9.78695 -4.13221 -8.44816 0.424 -8.3301 19.7041 TIMING: 4616000 CPU: 12034.1, 0.0025645/step Wall: 12034.1, 0.0025645/step, 3.83536 hours remaining, 211.718750 MB of memory in use. ENERGY: 4616000 564.9661 1730.0679 1750.7969 102.1723 -212323.7311 18303.9753 0.0000 0.0000 34509.4124 -155362.3401 299.2835 -189871.7525 -155268.1211 299.7788 134.1557 166.2551 561297.0921 4.3530 4.4605 LDB: ============= START OF LOAD BALANCING ============== 12038.1 LDB: ============== END OF LOAD BALANCING =============== 12038.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12038.1 LDB: ============= START OF LOAD BALANCING ============== 12038.4 LDB: Largest compute 5840 load 0.023140 is 19.4% of average load 0.119325 LDB: Average compute 0.001341 is 1.1% of average load 0.119325 LDB: TIME 12038.4 LOAD: AVG 0.119325 MAX 0.162968 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 12038.4 LOAD: AVG 0.119325 MAX 0.162968 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 12038.4 LOAD: AVG 0.119325 MAX 0.162968 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: ============== END OF LOAD BALANCING =============== 12038.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12038.4 PRESSURE: 4617000 -350.669 84.1072 1.06471 84.1077 -184.108 46.2855 1.06555 46.2845 49.4214 GPRESSURE: 4617000 -288.019 38.8085 -17.2336 126.066 -134.144 114.413 54.1104 46.8889 28.8807 PRESSAVG: 4617000 -4.98033 16.422 31.0212 16.422 -18.6131 -6.33206 31.0212 -6.3321 11.1248 GPRESSAVG: 4617000 -5.35396 16.5393 31.0354 16.0954 -18.1711 -6.57724 30.8547 -6.34667 11.1058 TIMING: 4617000 CPU: 12036.6, 0.00257267/step Wall: 12036.6, 0.00257267/step, 3.84686 hours remaining, 210.234375 MB of memory in use. ENERGY: 4617000 589.1319 1768.6742 1714.5582 104.4602 -212111.9136 18191.2051 0.0000 0.0000 34437.0732 -155306.8110 298.6562 -189743.8841 -155216.0260 299.2233 -161.7853 -131.0942 563870.4882 -4.1562 -4.1398 PRESSURE: 4618000 126.636 77.2177 0.445104 77.2191 81.3326 -259.191 0.445318 -259.19 216.287 GPRESSURE: 4618000 176.631 64.9401 48.3219 -28.1064 142.623 -259.863 6.43751 -196.378 208.35 PRESSAVG: 4618000 -9.30174 38.6131 17.6298 38.6131 -46.7395 -3.89472 17.6298 -3.89476 69.3418 GPRESSAVG: 4618000 -9.10936 38.5987 17.4447 38.7942 -47.1487 -3.78791 18.1446 -4.34195 69.3272 TIMING: 4618000 CPU: 12039.2, 0.00256037/step Wall: 12039.2, 0.00256037/step, 3.82776 hours remaining, 210.234375 MB of memory in use. ENERGY: 4618000 594.7291 1765.3394 1759.4476 90.9768 -212303.0530 18311.5933 0.0000 0.0000 34630.1224 -155150.8445 300.3304 -189780.9669 -155060.1487 298.9262 141.4185 175.8680 559670.3041 4.4335 4.3564 PRESSURE: 4619000 -30.6865 9.19885 101.152 9.2001 7.84609 201.892 101.153 201.89 -60.1601 GPRESSURE: 4619000 -39.8681 15.9616 91.416 40.2808 70.6448 213.53 31.3863 126.889 -14.837 PRESSAVG: 4619000 23.9789 44.6977 13.8388 44.6976 -10.2982 4.90155 13.8388 4.90154 9.14053 GPRESSAVG: 4619000 23.8753 45.0162 14.4653 44.2029 -10.3193 4.87656 12.8783 5.07817 9.30516 TIMING: 4619000 CPU: 12041.8, 0.00256343/step Wall: 12041.8, 0.00256343/step, 3.83162 hours remaining, 210.234375 MB of memory in use. ENERGY: 4619000 571.6880 1741.3315 1730.7334 109.0639 -212040.1608 17929.5682 0.0000 0.0000 34611.5075 -155346.2683 300.1689 -189957.7758 -155250.3385 299.4482 -27.6668 5.3133 559229.9103 7.6071 7.6204 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4620000 WRITING COORDINATES TO RESTART FILE AT STEP 4620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4620000 -353.696 -54.8194 145.794 -54.82 36.5097 6.64701 145.794 6.64651 158.714 GPRESSURE: 4620000 -289.975 5.06171 172.384 -123.654 36.3637 23.4924 104.68 -1.06486 180.67 PRESSAVG: 4620000 -22.9949 -7.80157 -3.8836 -7.8016 -0.33604 -6.72584 -3.8836 -6.72587 18.7118 GPRESSAVG: 4620000 -23.1346 -7.73625 -4.01307 -7.64531 -0.0334678 -6.45069 -3.53403 -7.01064 18.3908 TIMING: 4620000 CPU: 12044.3, 0.00257465/step Wall: 12044.3, 0.00257465/step, 3.84767 hours remaining, 210.359375 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: 4620000 603.3378 1744.5270 1705.7180 105.5380 -212076.4397 18183.3957 0.0000 0.0000 34342.1768 -155391.7464 297.8332 -189733.9232 -155298.9416 299.8016 -52.8243 -24.3138 562151.5152 -1.5397 -1.5924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4620000 LDB: ============= START OF LOAD BALANCING ============== 12048.4 LDB: ============== END OF LOAD BALANCING =============== 12048.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12048.4 LDB: ============= START OF LOAD BALANCING ============== 12048.6 LDB: Largest compute 5840 load 0.024717 is 20.7% of average load 0.119295 LDB: Average compute 0.001350 is 1.1% of average load 0.119295 LDB: TIME 12048.6 LOAD: AVG 0.119295 MAX 0.161802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 12048.6 LOAD: AVG 0.119295 MAX 0.161802 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: TIME 12048.6 LOAD: AVG 0.119295 MAX 0.161802 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: ============== END OF LOAD BALANCING =============== 12048.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12048.7 PRESSURE: 4621000 -179.941 9.31752 27.8263 9.31655 -68.4456 -140.749 27.8256 -140.748 -55.8447 GPRESSURE: 4621000 -116.052 134.871 96.8851 -56.1521 -36.4494 -185.103 23.6895 -129.492 -49.5812 PRESSAVG: 4621000 -33.0285 -7.71695 -10.6859 -7.71696 45.9508 5.30592 -10.6859 5.30593 -15.6295 GPRESSAVG: 4621000 -32.8154 -8.23903 -10.4588 -7.76724 45.8956 4.66541 -10.512 5.84496 -15.5829 TIMING: 4621000 CPU: 12046.9, 0.00257085/step Wall: 12046.9, 0.00257085/step, 3.84128 hours remaining, 211.585938 MB of memory in use. ENERGY: 4621000 583.9994 1845.2188 1743.0381 98.5645 -211861.0517 17866.5024 0.0000 0.0000 34397.0555 -155326.6729 298.3091 -189723.7284 -155228.8307 299.0220 -101.4106 -67.3608 560654.7811 -0.9024 -0.8342 PRESSURE: 4622000 22.108 -26.8466 1.57714 -26.8473 -117.078 -149.952 1.5775 -149.951 160.814 GPRESSURE: 4622000 71.5135 -47.3544 -6.42489 15.526 -63.7674 -234.838 -53.6223 -126.856 148.678 PRESSAVG: 4622000 3.73954 -10.2382 -14.9072 -10.2381 -34.7619 -16.2406 -14.9072 -16.2406 22.7807 GPRESSAVG: 4622000 3.53834 -10.4224 -14.9514 -9.73714 -34.5599 -16.1031 -15.0918 -16.4372 23.1162 TIMING: 4622000 CPU: 12049.5, 0.00255962/step Wall: 12049.5, 0.00255962/step, 3.82379 hours remaining, 211.585938 MB of memory in use. ENERGY: 4622000 594.9817 1791.6884 1755.6299 99.7463 -212098.6485 18229.6642 0.0000 0.0000 34483.6619 -155143.2760 299.0602 -189626.9379 -155048.7332 299.8813 21.9478 52.1415 562909.9085 -2.7472 -2.6351 PRESSURE: 4623000 -68.6008 73.6735 29.2078 73.6749 21.63 -2.1507 29.2068 -2.15098 -124.768 GPRESSURE: 4623000 -7.56723 -47.3011 38.615 85.7743 26.5212 29.1967 -4.26529 35.3578 -90.3427 PRESSAVG: 4623000 10.0143 2.58015 7.99195 2.58015 -5.32007 5.40936 7.99195 5.40936 27.05 GPRESSAVG: 4623000 10.2893 3.10923 7.87166 2.04756 -5.46698 5.47806 8.35364 5.48064 27.0427 TIMING: 4623000 CPU: 12052, 0.0025518/step Wall: 12052, 0.0025518/step, 3.8114 hours remaining, 211.585938 MB of memory in use. ENERGY: 4623000 650.4053 1769.0277 1718.1402 108.0001 -212098.1796 18113.0877 0.0000 0.0000 34886.7400 -154852.7787 302.5559 -189739.5186 -154758.7489 300.1120 -57.2462 -23.7962 560618.3448 10.5814 10.6217 PRESSURE: 4624000 202.128 5.88264 -14.7889 5.88195 -11.4824 -199.904 -14.7874 -199.903 12.6397 GPRESSURE: 4624000 183.989 -57.3247 -28.5412 70.5998 -16.3952 -211.273 -7.81934 -139.649 128.219 PRESSAVG: 4624000 24.7432 7.15532 15.5303 7.15537 31.2887 -34.7922 15.5303 -34.7922 -46.175 GPRESSAVG: 4624000 24.7439 7.01636 15.2758 7.58491 31.3935 -34.5405 15.3615 -34.9121 -46.3311 TIMING: 4624000 CPU: 12054.6, 0.00255445/step Wall: 12054.6, 0.00255445/step, 3.81464 hours remaining, 211.585938 MB of memory in use. ENERGY: 4624000 606.8345 1780.7079 1717.6909 98.1729 -212519.4314 18340.0292 0.0000 0.0000 34770.5440 -155205.4521 301.5482 -189975.9961 -155115.1643 300.5175 67.7618 98.6042 561800.5959 3.2856 3.2688 LDB: ============= START OF LOAD BALANCING ============== 12058.6 LDB: ============== END OF LOAD BALANCING =============== 12058.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12058.6 LDB: ============= START OF LOAD BALANCING ============== 12058.9 LDB: Largest compute 5840 load 0.025429 is 21.3% of average load 0.119276 LDB: Average compute 0.001347 is 1.1% of average load 0.119276 LDB: TIME 12058.9 LOAD: AVG 0.119276 MAX 0.160868 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.285 MB LDB: TIME 12058.9 LOAD: AVG 0.119276 MAX 0.160868 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.285 MB LDB: TIME 12058.9 LOAD: AVG 0.119276 MAX 0.160868 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12058.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12058.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4625000 WRITING COORDINATES TO RESTART FILE AT STEP 4625000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4625000 15.3095 -123.181 -54.9962 -123.181 -130.02 -109.105 -54.9966 -109.105 -75.6287 GPRESSURE: 4625000 57.435 -152.612 -120.382 -75.2079 -57.5403 -98.0703 17.6091 -172.684 -91.3564 PRESSAVG: 4625000 -12.6319 8.32464 5.23631 8.32463 -12.1416 -13.5178 5.2363 -13.5178 24.6557 GPRESSAVG: 4625000 -12.547 8.30257 5.16377 8.04433 -12.3278 -14.2501 5.62007 -13.2231 24.7378 TIMING: 4625000 CPU: 12057.2, 0.00258561/step Wall: 12057.2, 0.00258561/step, 3.86046 hours remaining, 212.539062 MB of memory in use. ENERGY: 4625000 604.8873 1827.5826 1736.9634 92.7107 -212244.2609 18252.8746 0.0000 0.0000 34801.2278 -154928.0144 301.8143 -189729.2423 -154832.6366 300.3532 -63.4463 -30.4872 562402.8726 -0.0393 -0.0457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4625000 WRITING VELOCITIES TO RESTART FILE AT STEP 4625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4626000 -174.197 -44.3867 -133.251 -44.3861 37.9617 -128.166 -133.25 -128.166 19.2468 GPRESSURE: 4626000 -119.294 9.88463 -174.368 -29.545 88.807 6.97431 -106.938 -179.476 13.148 PRESSAVG: 4626000 -1.85136 -3.8867 -17.2842 -3.88671 -18.431 23.0017 -17.2842 23.0017 31.4714 GPRESSAVG: 4626000 -1.36551 -3.66863 -17.1201 -3.88105 -18.6169 23.8057 -17.5321 22.3414 31.3731 TIMING: 4626000 CPU: 12059.7, 0.00257032/step Wall: 12059.7, 0.00257032/step, 3.83692 hours remaining, 212.539062 MB of memory in use. ENERGY: 4626000 591.1496 1802.0316 1736.1258 103.1810 -212355.8268 18254.1738 0.0000 0.0000 34506.5155 -155362.6494 299.2584 -189869.1648 -155264.6232 299.7810 -38.9960 -5.7796 561795.9724 3.7297 3.7969 PRESSURE: 4627000 -167.19 83.2625 -51.3572 83.2628 -140.89 -35.0177 -51.3579 -35.0181 -233.101 GPRESSURE: 4627000 -138 55.8498 -32.353 83.5535 -143.968 8.26103 -78.0859 -86.6067 -175.499 PRESSAVG: 4627000 12.8337 -48.3144 1.82283 -48.3144 18.9636 12.2123 1.82283 12.2123 -22.2534 GPRESSAVG: 4627000 12.2733 -48.4983 1.49578 -48.3525 19.2771 12.2175 1.92405 12.5889 -21.9354 TIMING: 4627000 CPU: 12062.3, 0.00256495/step Wall: 12062.3, 0.00256495/step, 3.82819 hours remaining, 212.539062 MB of memory in use. ENERGY: 4627000 598.2550 1777.4178 1749.1816 99.3863 -212102.9973 18041.5928 0.0000 0.0000 34338.2172 -155498.9467 297.7988 -189837.1639 -155404.5504 299.3053 -180.3935 -152.4887 562671.4624 3.1813 3.2050 PRESSURE: 4628000 104.544 -228.459 9.36945 -228.458 -34.4812 -106.013 9.36826 -106.013 -174.88 GPRESSURE: 4628000 104.336 -313.997 -22.4134 -118.972 -26.9778 -125.338 99.6923 -99.5247 -89.2496 PRESSAVG: 4628000 31.5329 -11.3138 -5.47045 -11.3138 -30.1223 -29.3979 -5.47048 -29.398 7.01004 GPRESSAVG: 4628000 31.5733 -11.2852 -5.57228 -11.0516 -30.332 -29.6302 -5.61307 -28.9614 7.08859 TIMING: 4628000 CPU: 12064.9, 0.00256211/step Wall: 12064.9, 0.00256211/step, 3.82323 hours remaining, 212.539062 MB of memory in use. ENERGY: 4628000 577.5005 1736.9555 1706.5806 103.9805 -212353.4989 18188.9374 0.0000 0.0000 34531.0178 -155508.5266 299.4709 -190039.5444 -155416.1937 298.9714 -34.9391 -3.9637 561239.2226 2.8069 2.7766 LDB: ============= START OF LOAD BALANCING ============== 12068.9 LDB: ============== END OF LOAD BALANCING =============== 12068.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12068.9 LDB: ============= START OF LOAD BALANCING ============== 12069.2 LDB: Largest compute 5840 load 0.022045 is 18.5% of average load 0.119265 LDB: Average compute 0.001337 is 1.1% of average load 0.119265 LDB: TIME 12069.2 LOAD: AVG 0.119265 MAX 0.164905 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.445 MB LDB: TIME 12069.2 LOAD: AVG 0.119265 MAX 0.164905 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: TIME 12069.2 LOAD: AVG 0.119265 MAX 0.164905 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12069.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12069.2 PRESSURE: 4629000 53.066 15.9417 82.7115 15.9411 -23.3956 54.2737 82.7107 54.2732 201.043 GPRESSURE: 4629000 104.659 0.447001 105.024 36.4778 11.2673 101.698 34.2163 87.9392 220.418 PRESSAVG: 4629000 -4.56484 14.1431 11.9289 14.143 -23.6932 -26.4511 11.9289 -26.4511 13.6801 GPRESSAVG: 4629000 -4.61122 13.6687 12.4496 14.005 -23.3988 -26.6517 11.5516 -26.8164 13.3454 TIMING: 4629000 CPU: 12067.4, 0.00257556/step Wall: 12067.4, 0.00257556/step, 3.84259 hours remaining, 211.054688 MB of memory in use. ENERGY: 4629000 579.5940 1794.9035 1722.6260 93.0574 -213333.2037 18631.5896 0.0000 0.0000 34739.2553 -155772.1779 301.2768 -190511.4332 -155686.4660 298.7323 76.9045 112.1146 560282.8454 -4.8593 -4.8882 WRITING VELOCITIES TO RESTART FILE AT STEP 4630000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4630000 WRITING COORDINATES TO RESTART FILE AT STEP 4630000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4630000 -103.645 11.3805 20.9704 11.3812 -128.542 -87.8648 20.9704 -87.8648 -21.5647 GPRESSURE: 4630000 -94.0326 66.6493 -8.0271 -41.2119 -68.0307 -43.8873 90.1155 -97.7548 19.9147 PRESSAVG: 4630000 0.70194 16.4751 29.368 16.4752 17.0691 -13.4804 29.368 -13.4804 -8.32531 GPRESSAVG: 4630000 0.59235 16.7305 28.996 16.2761 17.1003 -13.2316 29.8496 -13.8405 -8.30624 TIMING: 4630000 CPU: 12070.1, 0.0026354/step Wall: 12070.1, 0.0026354/step, 3.93114 hours remaining, 211.054688 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: 4630000 610.3779 1792.6787 1728.9945 100.4551 -212456.4760 18173.5776 0.0000 0.0000 34378.0619 -155672.3303 298.1444 -190050.3922 -155582.4795 298.2641 -84.5841 -47.3829 561689.1929 3.1486 3.1288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4630000 PRESSURE: 4631000 -101.695 -22.783 -1.67179 -22.7834 89.6248 2.73311 -1.67242 2.73353 134.449 GPRESSURE: 4631000 -90.2391 26.1155 22.8611 -53.4692 135.816 53.0908 105.599 12.3258 173.891 PRESSAVG: 4631000 5.15856 1.28832 6.73092 1.28827 -14.4227 26.5919 6.73091 26.592 17.0492 GPRESSAVG: 4631000 5.21555 1.37183 6.62234 0.971938 -14.7094 26.7573 6.58263 26.6988 17.1447 TIMING: 4631000 CPU: 12072.6, 0.00257087/step Wall: 12072.6, 0.00257087/step, 3.83417 hours remaining, 211.054688 MB of memory in use. ENERGY: 4631000 620.6490 1752.0707 1733.2164 93.5738 -212761.3267 18482.8193 0.0000 0.0000 34509.5014 -155569.4961 299.2843 -190078.9975 -155472.8102 298.7983 40.7931 73.1560 561599.4858 2.5950 2.5503 PRESSURE: 4632000 380.173 -118.31 81.7749 -118.31 2.78583 -82.9692 81.7749 -82.9722 -82.918 GPRESSURE: 4632000 370.725 -113.6 84.4592 -146.545 42.4835 -82.8081 96.8318 -35.4397 -22.4707 PRESSAVG: 4632000 12.9497 4.94062 0.271139 4.94062 17.5225 4.65183 0.271141 4.65185 -24.1138 GPRESSAVG: 4632000 12.8377 4.59478 -0.139318 5.08102 17.7188 4.23527 0.389608 4.84157 -24.1322 TIMING: 4632000 CPU: 12075.2, 0.00256658/step Wall: 12075.2, 0.00256658/step, 3.82706 hours remaining, 211.054688 MB of memory in use. ENERGY: 4632000 582.1228 1821.7157 1736.2983 94.9321 -212740.4950 18549.6093 0.0000 0.0000 34451.0144 -155504.8024 298.7771 -189955.8168 -155414.8204 298.5958 100.0136 130.2461 561396.3891 2.1195 2.1414 LDB: ============= START OF LOAD BALANCING ============== 12079.3 LDB: ============== END OF LOAD BALANCING =============== 12079.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12079.3 LDB: ============= START OF LOAD BALANCING ============== 12079.5 LDB: Largest compute 5840 load 0.022642 is 19.0% of average load 0.119298 LDB: Average compute 0.001341 is 1.1% of average load 0.119298 LDB: TIME 12079.5 LOAD: AVG 0.119298 MAX 0.162081 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.574 MB LDB: TIME 12079.5 LOAD: AVG 0.119298 MAX 0.162081 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: TIME 12079.5 LOAD: AVG 0.119298 MAX 0.162081 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: ============== END OF LOAD BALANCING =============== 12079.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12079.5 PRESSURE: 4633000 -55.4977 -32.6147 12.7823 -32.6151 -7.1688 -165.555 12.7835 -165.554 -83.6015 GPRESSURE: 4633000 -38.9989 -71.357 -18.0971 27.9672 87.5435 -93.7299 34.3052 -168.29 -69.7818 PRESSAVG: 4633000 26.2339 -13.791 17.3199 -13.791 -55.2623 5.21245 17.3199 5.21245 31.2148 GPRESSAVG: 4633000 26.3586 -13.9118 18.0458 -13.3646 -55.5041 5.1637 17.0947 4.9669 31.1726 TIMING: 4633000 CPU: 12077.8, 0.00258112/step Wall: 12077.8, 0.00258112/step, 3.84803 hours remaining, 210.800781 MB of memory in use. ENERGY: 4633000 586.2642 1753.8611 1717.3901 87.6146 -212307.4753 18283.2143 0.0000 0.0000 34516.1858 -155362.9452 299.3423 -189879.1310 -155260.4487 298.5680 -48.7560 -7.0790 562081.2374 0.7288 0.6757 PRESSURE: 4634000 23.064 77.9766 -142.683 77.9776 -14.6505 -2.64943 -142.683 -2.64895 153.335 GPRESSURE: 4634000 29.1971 76.7926 -125.099 157.977 64.0746 50.7297 -84.8389 -39.485 169.557 PRESSAVG: 4634000 -4.15594 7.65086 9.66698 7.65088 28.5792 2.88437 9.66693 2.88437 -2.36013 GPRESSAVG: 4634000 -4.24362 7.93275 9.92256 7.3566 28.2627 3.39564 9.85438 2.71997 -2.13397 TIMING: 4634000 CPU: 12080.4, 0.0025594/step Wall: 12080.4, 0.0025594/step, 3.81493 hours remaining, 210.800781 MB of memory in use. ENERGY: 4634000 571.1064 1745.5131 1718.2758 108.3359 -212266.6630 18422.3066 0.0000 0.0000 34500.5788 -155200.5464 299.2069 -189701.1252 -155104.6215 299.5231 53.9163 87.6094 562489.3561 7.3544 7.2950 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4635000 WRITING COORDINATES TO RESTART FILE AT STEP 4635000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4635000 20.2016 6.56256 -98.6723 6.56183 -154.871 82.365 -98.6727 82.3641 18.2837 GPRESSURE: 4635000 64.2404 -16.9588 -89.1776 10.7377 -180.392 66.6965 -184.591 136.598 97.3974 PRESSAVG: 4635000 0.456005 -13.3832 -6.95591 -13.3832 16.2537 1.62165 -6.95591 1.62164 -17.9583 GPRESSAVG: 4635000 0.284113 -13.5568 -7.31334 -13.4292 16.5341 1.38896 -6.64685 1.84346 -18.0396 TIMING: 4635000 CPU: 12082.9, 0.00257628/step Wall: 12082.9, 0.00257628/step, 3.83938 hours remaining, 210.800781 MB of memory in use. ENERGY: 4635000 620.7961 1743.0608 1725.5870 110.4996 -211844.1954 18234.3571 0.0000 0.0000 34500.3680 -154909.5269 299.2051 -189409.8949 -154826.6300 300.3627 -38.7952 -6.2514 562957.8654 -0.4162 -0.4071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4635000 WRITING VELOCITIES TO RESTART FILE AT STEP 4635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4636000 136.526 -83.8332 79.3909 -83.8342 188.469 82.9378 79.3915 82.9395 391.945 GPRESSURE: 4636000 166.037 -34.5655 59.4148 -57.0753 245.063 123.586 3.38042 101.604 404.181 PRESSAVG: 4636000 3.99076 6.06952 2.1607 6.06951 -20.0552 7.52756 2.1607 7.52754 39.7426 GPRESSAVG: 4636000 4.04087 6.57358 2.19104 5.79825 -20.1756 7.63809 1.89363 7.67692 39.7658 TIMING: 4636000 CPU: 12085.5, 0.00256397/step Wall: 12085.5, 0.00256397/step, 3.82032 hours remaining, 210.800781 MB of memory in use. ENERGY: 4636000 622.0747 1775.1297 1734.0097 102.1682 -212810.6625 18682.0441 0.0000 0.0000 34631.9235 -155263.3127 300.3460 -189895.2362 -155170.3874 299.8975 238.9803 271.7602 560865.0620 7.8927 7.8770 LDB: ============= START OF LOAD BALANCING ============== 12089.5 LDB: ============== END OF LOAD BALANCING =============== 12089.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12089.5 LDB: ============= START OF LOAD BALANCING ============== 12089.8 LDB: Largest compute 5839 load 0.022617 is 19.0% of average load 0.119187 LDB: Average compute 0.001341 is 1.1% of average load 0.119187 LDB: TIME 12089.8 LOAD: AVG 0.119187 MAX 0.164193 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.441 MB LDB: TIME 12089.8 LOAD: AVG 0.119187 MAX 0.164193 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: TIME 12089.8 LOAD: AVG 0.119187 MAX 0.164193 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: ============== END OF LOAD BALANCING =============== 12089.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12089.8 PRESSURE: 4637000 201.573 -76.8972 117.702 -76.8976 -119.89 -240.985 117.701 -240.985 239.138 GPRESSURE: 4637000 238.108 -37.0109 125.856 -102.158 -72.2452 -184.314 87.7822 -250.196 264.156 PRESSAVG: 4637000 36.7627 13.6967 17.4491 13.6967 -42.7871 45.4055 17.4491 45.4055 9.97826 GPRESSAVG: 4637000 36.7914 13.2482 17.4848 13.9115 -42.92 45.4241 17.3819 45.522 9.8769 TIMING: 4637000 CPU: 12088.1, 0.00257211/step Wall: 12088.1, 0.00257211/step, 3.83174 hours remaining, 210.746094 MB of memory in use. ENERGY: 4637000 606.3960 1806.2437 1714.3237 101.1308 -212448.6539 18429.0211 0.0000 0.0000 34604.9549 -155186.5838 300.1121 -189791.5387 -155090.5529 299.2141 106.9403 143.3396 561850.2073 1.3180 1.2494 PRESSURE: 4638000 -52.5852 -7.94954 182.226 -7.95071 -48.9796 -45.8359 182.227 -45.8347 -137.306 GPRESSURE: 4638000 -7.84252 -22.5977 170.015 -102.13 -81.3834 -11.6378 236.3 -103.061 -48.1299 PRESSAVG: 4638000 -26.5654 -7.95024 0.957231 -7.95022 40.9601 3.70076 0.957242 3.70076 -11.8279 GPRESSAVG: 4638000 -26.5054 -8.15066 0.947497 -8.28354 40.8678 3.62659 1.14298 3.35086 -11.9895 TIMING: 4638000 CPU: 12090.6, 0.00256062/step Wall: 12090.6, 0.00256062/step, 3.81391 hours remaining, 210.945312 MB of memory in use. ENERGY: 4638000 603.5361 1793.7746 1705.6636 94.9365 -212061.3026 18111.6415 0.0000 0.0000 34687.8297 -155063.9206 300.8308 -189751.7503 -154966.3492 300.1600 -79.6236 -45.7853 563085.2272 0.8556 0.7909 PRESSURE: 4639000 -49.2886 73.2105 5.37057 73.21 -140.401 146.135 5.36919 146.136 11.7733 GPRESSURE: 4639000 -30.9913 35.7935 -36.1747 76.9386 -62.4767 141.987 11.5701 81.8997 3.18403 PRESSAVG: 4639000 -29.4124 11.6297 -29.6756 11.6297 15.5004 -12.5162 -29.6756 -12.5162 -2.08903 GPRESSAVG: 4639000 -29.7776 12.3598 -29.848 12.0391 15.6826 -12.5196 -29.7171 -12.5248 -2.14725 TIMING: 4639000 CPU: 12093.2, 0.00255823/step Wall: 12093.2, 0.00255823/step, 3.80964 hours remaining, 210.945312 MB of memory in use. ENERGY: 4639000 597.9452 1748.8785 1732.2107 104.2973 -212403.0309 18389.1903 0.0000 0.0000 34554.5582 -155275.9506 299.6750 -189830.5088 -155176.9764 299.1905 -59.3055 -30.0947 563921.0730 -5.3337 -5.4141 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 4640000 134.019 107.554 69.5693 107.555 14.0225 -180.13 69.5697 -180.131 -50.3309 GPRESSURE: 4640000 166.933 78.9512 139.425 179.856 35.328 -228.808 41.1969 -151.572 -3.35977 PRESSAVG: 4640000 34.8021 3.20829 -19.0966 3.20825 -13.9042 35.3278 -19.0966 35.3278 -14.8308 GPRESSAVG: 4640000 35.336 3.22797 -19.148 3.40393 -14.2579 35.2319 -19.3591 35.0544 -14.809 TIMING: 4640000 CPU: 12095.8, 0.00258411/step Wall: 12095.8, 0.00258411/step, 3.84745 hours remaining, 210.945312 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: 4640000 603.7419 1773.6877 1731.6306 104.1241 -212775.6163 18525.7109 0.0000 0.0000 34615.0325 -155421.6886 300.1995 -190036.7211 -155336.1666 299.6451 32.5703 66.3003 563362.1088 2.0224 2.0897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4640000 LDB: ============= START OF LOAD BALANCING ============== 12099.8 LDB: ============== END OF LOAD BALANCING =============== 12099.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12099.8 LDB: ============= START OF LOAD BALANCING ============== 12100.1 LDB: Largest compute 5841 load 0.021644 is 18.1% of average load 0.119360 LDB: Average compute 0.001333 is 1.1% of average load 0.119360 LDB: TIME 12100.1 LOAD: AVG 0.11936 MAX 0.163546 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 12100.1 LOAD: AVG 0.11936 MAX 0.163546 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.105 MB LDB: TIME 12100.1 LOAD: AVG 0.11936 MAX 0.163546 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12100.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12100.1 PRESSURE: 4641000 227.089 -135.682 10.6946 -135.683 379.68 97.1415 10.6941 97.1431 -41.8842 GPRESSURE: 4641000 255.428 -89.0073 5.29117 -134.013 472.843 162.231 23.3367 112.185 -62.5004 PRESSAVG: 4641000 3.20889 -10.212 1.0058 -10.212 18.9707 2.52211 1.00579 2.5221 -30.0322 GPRESSAVG: 4641000 2.90152 -10.5594 0.814824 -10.3234 19.4997 2.21565 1.54468 3.05611 -30.1189 TIMING: 4641000 CPU: 12098.4, 0.00258912/step Wall: 12098.4, 0.00258912/step, 3.85419 hours remaining, 211.515625 MB of memory in use. ENERGY: 4641000 600.5390 1815.6849 1701.4725 107.9234 -212526.7515 18543.0919 0.0000 0.0000 34680.8475 -155077.1924 300.7703 -189758.0399 -154979.9782 300.0314 188.2950 221.9234 561725.4841 -2.6175 -2.5726 PRESSURE: 4642000 129.896 98.4279 117.148 98.428 -29.4482 -177.895 117.147 -177.897 158.582 GPRESSURE: 4642000 154.768 59.3253 101.834 211.353 40.2381 -129.067 66.2114 -196.63 163.362 PRESSAVG: 4642000 -25.1519 -14.9868 -6.36812 -14.9867 58.3712 7.49677 -6.36811 7.49676 -27.489 GPRESSAVG: 4642000 -24.9192 -14.2977 -6.12635 -15.5157 57.9867 8.23796 -6.65553 6.8977 -27.3114 TIMING: 4642000 CPU: 12100.9, 0.00256571/step Wall: 12100.9, 0.00256571/step, 3.81863 hours remaining, 211.515625 MB of memory in use. ENERGY: 4642000 617.6819 1777.4328 1750.0058 99.4726 -212586.2165 18512.3297 0.0000 0.0000 34523.1290 -155306.1646 299.4025 -189829.2937 -155214.9838 299.0807 86.3431 119.4559 561198.0920 1.9101 1.9187 PRESSURE: 4643000 269.866 68.2517 -72.2214 68.2514 12.9177 -88.2984 -72.2218 -88.2963 290.132 GPRESSURE: 4643000 209.97 97.5129 15.0983 21.9702 113.709 -94.4665 -75.2578 -123.192 355.686 PRESSAVG: 4643000 -4.97088 -1.31802 -6.73358 -1.31809 -0.930904 -28.7302 -6.73359 -28.7302 3.09504 GPRESSAVG: 4643000 -4.81258 -1.68071 -6.84195 -1.04824 -0.743202 -29.3458 -6.53701 -28.0497 3.13195 TIMING: 4643000 CPU: 12103.5, 0.00256194/step Wall: 12103.5, 0.00256194/step, 3.81231 hours remaining, 211.515625 MB of memory in use. ENERGY: 4643000 567.1928 1734.6733 1735.9542 98.2384 -212285.9634 18476.2749 0.0000 0.0000 34523.5917 -155150.0382 299.4065 -189673.6299 -155049.8972 299.4725 190.9719 226.4549 561557.2122 -0.9356 -0.8079 PRESSURE: 4644000 -50.9985 -32.1033 -83.631 -32.1035 28.8611 8.84249 -83.6315 8.84306 122.165 GPRESSURE: 4644000 -62.1382 -31.3602 -110.248 -30.2167 74.565 4.13699 -117.271 65.1951 182.516 PRESSAVG: 4644000 8.40177 2.56318 -21.6398 2.56322 -29.5563 -12.1835 -21.6399 -12.1835 18.3168 GPRESSAVG: 4644000 8.49213 2.62329 -21.3115 2.75532 -29.4985 -12.17 -22.1593 -12.1667 17.9344 TIMING: 4644000 CPU: 12106.1, 0.00256697/step Wall: 12106.1, 0.00256697/step, 3.81908 hours remaining, 211.515625 MB of memory in use. ENERGY: 4644000 612.9614 1805.7513 1726.9136 109.5686 -212365.8971 18352.2167 0.0000 0.0000 34435.4063 -155323.0792 298.6417 -189758.4855 -155228.7551 300.1548 33.3424 64.9809 561932.6195 -0.9459 -1.0240 LDB: ============= START OF LOAD BALANCING ============== 12110.1 LDB: ============== END OF LOAD BALANCING =============== 12110.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12110.1 LDB: ============= START OF LOAD BALANCING ============== 12110.3 LDB: Largest compute 5841 load 0.022266 is 18.7% of average load 0.119313 LDB: Average compute 0.001331 is 1.1% of average load 0.119313 LDB: TIME 12110.3 LOAD: AVG 0.119313 MAX 0.163809 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 12110.3 LOAD: AVG 0.119313 MAX 0.163809 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: TIME 12110.3 LOAD: AVG 0.119313 MAX 0.163809 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12110.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12110.4 PRESSURE: 4645000 200.674 -63.1921 -110.151 -63.1918 -134.781 116.964 -110.15 116.964 -111.471 GPRESSURE: 4645000 240.966 -91.1006 -4.97104 -5.60018 -101.786 79.1507 -233.548 35.5346 -92.1914 PRESSAVG: 4645000 11.8803 1.50784 -6.11829 1.50779 -30.5221 0.153617 -6.11828 0.153631 18.0037 GPRESSAVG: 4645000 11.8931 1.77292 -6.13837 0.778337 -30.5986 0.0969467 -6.17828 -0.315746 18.4645 TIMING: 4645000 CPU: 12108.6, 0.00257751/step Wall: 12108.6, 0.00257751/step, 3.83404 hours remaining, 210.746094 MB of memory in use. ENERGY: 4645000 604.0697 1867.1861 1718.3433 83.5104 -212377.0460 18272.3276 0.0000 0.0000 34535.4866 -155296.1223 299.5096 -189831.6088 -155202.4149 299.4917 -15.1927 15.6629 561351.3569 -0.2127 -0.0804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4645000 WRITING COORDINATES TO DCD FILE MD.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 -153.032 74.7091 -18.1534 74.708 -51.1707 3.34442 -18.1532 3.34531 53.737 GPRESSURE: 4646000 -119.159 72.5228 -34.4959 58.904 -45.2712 -67.0545 -23.1496 -3.50012 123.538 PRESSAVG: 4646000 14.5735 -11.5085 -8.87494 -11.5085 -19.9337 -2.82766 -8.87496 -2.82763 4.53294 GPRESSAVG: 4646000 14.6593 -11.3467 -9.01939 -11.1717 -20.0028 -3.10615 -8.88545 -2.6692 4.46489 TIMING: 4646000 CPU: 12111.3, 0.00268431/step Wall: 12111.3, 0.00268431/step, 3.99217 hours remaining, 210.949219 MB of memory in use. ENERGY: 4646000 580.3840 1742.5742 1714.4877 97.0112 -211977.6948 18200.0420 0.0000 0.0000 34523.9558 -155119.2398 299.4096 -189643.1956 -155032.5783 299.8327 -50.1553 -13.6308 562660.8127 -0.2757 -0.2929 PRESSURE: 4647000 -258.776 40.9021 -49.9753 40.902 -109.679 16.3925 -49.9746 16.3927 262.847 GPRESSURE: 4647000 -225.919 111.257 -103.002 -11.8913 -20.3313 20.7777 31.3417 2.24588 238.727 PRESSAVG: 4647000 0.167476 25.454 -28.1539 25.454 -12.2637 -15.2642 -28.1539 -15.2643 21.4373 GPRESSAVG: 4647000 0.141047 24.8824 -28.3949 25.5223 -12.3209 -14.8468 -28.2677 -15.0948 21.304 TIMING: 4647000 CPU: 12113.9, 0.00256852/step Wall: 12113.9, 0.00256852/step, 3.81925 hours remaining, 210.949219 MB of memory in use. ENERGY: 4647000 589.7766 1835.1125 1709.3529 98.9726 -211801.5411 18087.4514 0.0000 0.0000 34474.2122 -155006.6630 298.9782 -189480.8752 -154914.3162 299.8758 -35.2027 -2.5076 563024.6208 3.1137 3.0414 PRESSURE: 4648000 118.317 -1.71372 39.4575 -1.71427 193.118 -118.506 39.4562 -118.505 -155.367 GPRESSURE: 4648000 167.825 -63.4035 48.5504 41.2266 232.991 -125.317 -10.767 -37.2454 -138.232 PRESSAVG: 4648000 25.0947 1.8446 2.03395 1.84461 -4.69506 -24.5218 2.03395 -24.5218 3.86465 GPRESSAVG: 4648000 24.9883 2.32299 2.13835 1.88931 -4.65065 -24.3496 2.04722 -24.6157 4.10858 TIMING: 4648000 CPU: 12116.5, 0.00257947/step Wall: 12116.5, 0.00257947/step, 3.83481 hours remaining, 210.949219 MB of memory in use. ENERGY: 4648000 617.6977 1759.3817 1734.6862 98.5399 -212261.6312 18211.6826 0.0000 0.0000 34525.8761 -155313.7670 299.4263 -189839.6430 -155218.6442 299.7300 52.0228 87.5282 559672.6711 8.0881 8.1487 LDB: ============= START OF LOAD BALANCING ============== 12120.5 LDB: ============== END OF LOAD BALANCING =============== 12120.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12120.5 LDB: ============= START OF LOAD BALANCING ============== 12120.8 LDB: Largest compute 5841 load 0.023464 is 19.7% of average load 0.119329 LDB: Average compute 0.001338 is 1.1% of average load 0.119329 LDB: TIME 12120.8 LOAD: AVG 0.119329 MAX 0.162411 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 12120.8 LOAD: AVG 0.119329 MAX 0.162411 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 12120.8 LOAD: AVG 0.119329 MAX 0.162411 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12120.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12120.8 PRESSURE: 4649000 -194.842 -109.995 23.2552 -109.995 -14.9487 32.238 23.2548 32.2381 51.7061 GPRESSURE: 4649000 -163.936 -190.25 58.4176 -59.4788 37.8879 142.26 -37.4208 -21.2211 53.7346 PRESSAVG: 4649000 -33.0716 -2.37125 5.36873 -2.37126 25.5568 12.0255 5.36876 12.0254 28.2212 GPRESSAVG: 4649000 -32.8339 -2.54659 5.11606 -2.1865 25.6833 11.949 5.62764 11.998 28.0739 TIMING: 4649000 CPU: 12119, 0.00258329/step Wall: 12119, 0.00258329/step, 3.83977 hours remaining, 211.574219 MB of memory in use. ENERGY: 4649000 634.5857 1772.8739 1716.7820 107.5492 -212567.7769 18327.9395 0.0000 0.0000 34494.4976 -155513.5490 299.1542 -190008.0466 -155424.3310 298.8165 -52.6947 -24.1046 561618.0594 6.9021 6.9744 PRESSURE: 4650000 -79.9968 59.2516 -32.5237 59.252 -274.45 283.202 -32.5232 283.201 -164.578 GPRESSURE: 4650000 -15.3885 92.3934 -99.5476 -28.9109 -304.455 283.082 39.6926 193.72 -101.487 PRESSAVG: 4650000 8.388 24.1206 2.90012 24.1207 12.2795 6.85793 2.90011 6.85792 -18.9474 GPRESSAVG: 4650000 8.52897 24.2051 3.02831 24.4924 12.2993 6.7505 2.0463 7.04257 -19.0544 TIMING: 4650000 CPU: 12121.6, 0.00256662/step Wall: 12121.6, 0.00256662/step, 3.81429 hours remaining, 211.718750 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: 4650000 599.1865 1779.9174 1723.5845 100.3814 -212267.9116 18002.2528 0.0000 0.0000 34522.2931 -155540.2959 299.3952 -190062.5890 -155437.7221 298.9793 -173.0080 -140.4436 562186.7915 0.5734 0.5913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4650000 WRITING COORDINATES TO DCD FILE MD.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 100.271 -106.676 49.516 -106.676 -15.4223 49.5378 49.5162 49.5384 -125.986 GPRESSURE: 4651000 157.379 -7.89798 57.1559 -162.508 57.8537 75.9696 -21.2505 26.7549 -144.072 PRESSAVG: 4651000 33.6969 -1.39368 11.2574 -1.39366 -28.3247 25.9821 11.2574 25.9821 -10.9338 GPRESSAVG: 4651000 33.7709 -1.17477 11.3164 -1.65764 -28.1806 26.0004 11.298 26.0124 -10.9399 TIMING: 4651000 CPU: 12124.4, 0.00281001/step Wall: 12124.4, 0.00281001/step, 4.17521 hours remaining, 211.718750 MB of memory in use. ENERGY: 4651000 588.5186 1769.8198 1705.6472 109.7778 -212509.9234 18400.4866 0.0000 0.0000 34267.7863 -155667.8870 297.1880 -189935.6733 -155562.7507 298.4488 -13.7123 23.7204 562499.0046 -1.8539 -1.7832 PRESSURE: 4652000 134.831 -160.481 -13.1481 -160.481 -143.29 17.0664 -13.1482 17.0682 -33.4126 GPRESSURE: 4652000 150.073 -141.477 -86.0618 -293.171 -118.359 63.0567 22.1748 -133.84 19.8326 PRESSAVG: 4652000 32.5732 -11.1738 26.8709 -11.1738 3.63133 -10.7588 26.8709 -10.7587 -34.697 GPRESSAVG: 4652000 32.4978 -11.5305 26.4155 -11.1407 3.6632 -10.0731 27.0257 -11.3174 -34.6566 TIMING: 4652000 CPU: 12127, 0.00256817/step Wall: 12127, 0.00256817/step, 3.81516 hours remaining, 211.718750 MB of memory in use. ENERGY: 4652000 598.5359 1790.0369 1732.2944 93.3433 -212435.5114 18269.2650 0.0000 0.0000 34305.0050 -155647.0308 297.5108 -189952.0358 -155553.0285 298.7886 -13.9571 17.1820 560030.1062 0.5025 0.5015 LDB: ============= START OF LOAD BALANCING ============== 12131 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12131 LDB: =============== DONE WITH MIGRATION ================ 12131 LDB: ============= START OF LOAD BALANCING ============== 12131.3 LDB: Largest compute 5840 load 0.023579 is 19.8% of average load 0.119291 LDB: Average compute 0.001339 is 1.1% of average load 0.119291 LDB: TIME 12131.3 LOAD: AVG 0.119291 MAX 0.164175 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.641 MB LDB: TIME 12131.3 LOAD: AVG 0.119291 MAX 0.164175 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.715 MB LDB: TIME 12131.3 LOAD: AVG 0.119291 MAX 0.164175 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.715 MB LDB: ============== END OF LOAD BALANCING =============== 12131.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12131.3 PRESSURE: 4653000 97.6651 -98.9324 53.3974 -98.9315 198.626 196.887 53.3958 196.887 -128.538 GPRESSURE: 4653000 145.963 -54.8269 76.4447 -92.9844 272.347 178.025 91.0216 233.877 -142.39 PRESSAVG: 4653000 -16.9482 21.216 9.32836 21.216 11.9348 13.9174 9.32839 13.9174 3.4017 GPRESSAVG: 4653000 -16.9827 21.2458 9.51608 21.1321 11.9785 13.5309 9.35414 14.7308 3.08004 TIMING: 4653000 CPU: 12129.6, 0.00258304/step Wall: 12129.6, 0.00258304/step, 3.83653 hours remaining, 211.257812 MB of memory in use. ENERGY: 4653000 610.3512 1781.7068 1723.8493 96.4337 -212657.5587 18310.2101 0.0000 0.0000 34441.9620 -155693.0455 298.6986 -190135.0075 -155599.4622 298.8422 55.9179 91.9737 560665.0846 -0.5373 -0.6414 PRESSURE: 4654000 -112.856 16.12 -114.708 16.1191 -36.6432 -42.0658 -114.709 -42.0658 -320.18 GPRESSURE: 4654000 -76.7203 -24.0623 -63.2634 73.2444 9.08979 -69.615 -111.291 -20.1151 -311.17 PRESSAVG: 4654000 -9.09437 -18.107 -24.9533 -18.107 21.5278 22.9381 -24.9533 22.9381 -16.7038 GPRESSAVG: 4654000 -9.31069 -17.9423 -25.1751 -18.4421 21.2946 22.5473 -24.8514 22.8881 -16.3387 TIMING: 4654000 CPU: 12132.1, 0.00256903/step Wall: 12132.1, 0.00256903/step, 3.81501 hours remaining, 211.460938 MB of memory in use. ENERGY: 4654000 599.5102 1829.7661 1725.6470 107.0006 -212517.6971 18247.3593 0.0000 0.0000 34378.6059 -155629.8080 298.1491 -190008.4139 -155534.6841 298.5393 -156.5598 -126.2669 562622.4828 -1.4235 -1.4516 WRITING VELOCITIES TO RESTART FILE AT STEP 4655000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4655000 WRITING COORDINATES TO RESTART FILE AT STEP 4655000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4655000 47.0011 -164.723 97.2724 -164.723 35.9636 -28.6407 97.2727 -28.64 124.986 GPRESSURE: 4655000 105.154 -191.425 80.1864 -92.0578 24.8732 -54.5086 99.809 -135.368 195.428 PRESSAVG: 4655000 38.944 -12.54 -1.40474 -12.5399 10.9204 -1.41973 -1.40474 -1.4197 -38.1044 GPRESSAVG: 4655000 39.0311 -12.9385 -0.996092 -12.2389 10.8771 -0.633205 -1.81933 -1.9832 -38.2774 TIMING: 4655000 CPU: 12134.7, 0.00258383/step Wall: 12134.7, 0.00258383/step, 3.83627 hours remaining, 211.460938 MB of memory in use. ENERGY: 4655000 579.5065 1824.5013 1722.6411 108.8334 -212595.0946 18353.6939 0.0000 0.0000 34259.2261 -155746.6923 297.1138 -190005.9184 -155654.0127 298.8258 69.3169 108.4852 560269.0976 3.9200 3.8770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4655000 PRESSURE: 4656000 63.9779 87.8637 43.141 87.861 -100.922 99.6128 43.1431 99.6143 79.9936 GPRESSURE: 4656000 42.8504 94.3782 109.857 152.222 -87.315 69.9924 -15.5684 99.4592 176.487 PRESSAVG: 4656000 -30.913 14.1854 36.2784 14.1854 13.0527 13.7484 36.2784 13.7484 14.245 GPRESSAVG: 4656000 -30.9227 14.4868 35.8737 13.9435 12.9899 13.7852 36.64 13.4266 14.3477 TIMING: 4656000 CPU: 12137.3, 0.00255965/step Wall: 12137.3, 0.00255965/step, 3.79966 hours remaining, 211.460938 MB of memory in use. ENERGY: 4656000 599.3474 1799.3371 1694.6332 93.0545 -212752.9473 18475.7432 0.0000 0.0000 34451.1126 -155639.7193 298.7779 -190090.8319 -155544.9959 298.6622 14.3498 44.0075 560665.8423 -1.2051 -1.1950 LDB: ============= START OF LOAD BALANCING ============== 12141.3 LDB: ============== END OF LOAD BALANCING =============== 12141.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12141.3 LDB: ============= START OF LOAD BALANCING ============== 12141.6 LDB: Largest compute 5841 load 0.023406 is 19.6% of average load 0.119283 LDB: Average compute 0.001343 is 1.1% of average load 0.119283 LDB: TIME 12141.6 LOAD: AVG 0.119283 MAX 0.16482 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 12141.6 LOAD: AVG 0.119283 MAX 0.16482 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: TIME 12141.6 LOAD: AVG 0.119283 MAX 0.16482 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.23 MB LDB: ============== END OF LOAD BALANCING =============== 12141.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12141.6 PRESSURE: 4657000 10.1275 -111.764 69.9082 -111.763 98.9648 -118.712 69.9078 -118.712 -127.988 GPRESSURE: 4657000 30.0133 -74.5681 32.9173 -163.56 118.423 -101.607 16.9273 -139.408 -72.677 PRESSAVG: 4657000 -11.7695 -5.12098 -6.33406 -5.12099 27.6585 -9.85949 -6.3341 -9.85947 -7.63943 GPRESSAVG: 4657000 -11.9004 -5.33391 -6.65245 -5.09729 27.9492 -9.98473 -6.05308 -9.55291 -7.84959 TIMING: 4657000 CPU: 12139.9, 0.00257007/step Wall: 12139.9, 0.00257007/step, 3.81441 hours remaining, 210.234375 MB of memory in use. ENERGY: 4657000 608.6236 1798.2157 1705.3235 105.5874 -212443.8161 18360.7687 0.0000 0.0000 34346.1602 -155519.1370 297.8677 -189865.2972 -155422.7799 298.7003 -6.2987 25.2532 561503.8357 2.7498 2.7331 PRESSURE: 4658000 51.1599 -50.2288 -152.33 -50.2279 59.733 98.5401 -152.33 98.5403 -111.805 GPRESSURE: 4658000 55.4256 -13.9268 -57.2141 -79.5466 114.091 55.272 -152.037 103.417 -65.5102 PRESSAVG: 4658000 -8.84262 -16.9241 7.93012 -16.9241 -8.6052 10.5923 7.93013 10.5923 10.7713 GPRESSAVG: 4658000 -8.96566 -17.0013 8.0916 -17.0119 -8.70155 10.3493 7.5059 10.4857 11.1436 TIMING: 4658000 CPU: 12142.4, 0.00255647/step Wall: 12142.4, 0.00255647/step, 3.79352 hours remaining, 210.234375 MB of memory in use. ENERGY: 4658000 578.8678 1767.7460 1708.2638 97.4511 -212819.2330 18500.5250 0.0000 0.0000 34339.8428 -155826.5366 297.8129 -190166.3794 -155731.2586 298.9525 -0.3040 34.6690 562423.2863 -2.2255 -2.1746 PRESSURE: 4659000 -119.719 97.1983 -46.5409 97.1985 -2.17969 -210.531 -46.5418 -210.531 180.162 GPRESSURE: 4659000 -95.7963 101.05 -90.1102 182.377 28.3138 -207.919 -4.77221 -136.631 214.76 PRESSAVG: 4659000 -14.04 7.18125 -7.77895 7.18124 7.13283 -23.3873 -7.77898 -23.3873 33.7366 GPRESSAVG: 4659000 -13.9484 7.38403 -7.63733 7.2402 7.14055 -23.145 -7.58502 -23.2914 33.7511 TIMING: 4659000 CPU: 12145, 0.00256584/step Wall: 12145, 0.00256584/step, 3.80671 hours remaining, 210.234375 MB of memory in use. ENERGY: 4659000 610.5450 1753.0448 1732.6872 102.1103 -212646.2390 18514.6849 0.0000 0.0000 34387.7668 -155545.4000 298.2285 -189933.1668 -155456.0124 298.5438 19.4208 49.0923 562687.4662 8.9431 8.9811 PRESSURE: 4660000 41.4929 -34.5994 62.1329 -34.5996 -123.973 -5.78221 62.1321 -5.78182 -174.554 GPRESSURE: 4660000 66.4759 -15.4251 61.9393 1.64638 -118.629 -41.4858 60.5505 -37.9188 -98.2348 PRESSAVG: 4660000 7.42911 7.24643 4.84881 7.24644 5.52464 -10.7391 4.84881 -10.739 -29.7296 GPRESSAVG: 4660000 7.58049 7.21649 4.56991 7.96747 5.38257 -11.2758 4.83464 -10.7914 -30.0292 TIMING: 4660000 CPU: 12147.5, 0.00255891/step Wall: 12147.5, 0.00255891/step, 3.79572 hours remaining, 210.234375 MB of memory 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 628.2310 1834.2034 1714.8158 108.9759 -212668.2204 18230.4045 0.0000 0.0000 34529.7359 -155621.8539 299.4598 -190151.5898 -155526.4458 298.8634 -85.6783 -50.1292 560781.2423 -5.5919 -5.6887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4660000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 12151.8 LDB: ============== END OF LOAD BALANCING =============== 12151.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12151.8 LDB: ============= START OF LOAD BALANCING ============== 12152.1 LDB: Largest compute 5840 load 0.021969 is 18.4% of average load 0.119213 LDB: Average compute 0.001341 is 1.1% of average load 0.119213 LDB: TIME 12152.1 LOAD: AVG 0.119213 MAX 0.162404 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.312 MB LDB: TIME 12152.1 LOAD: AVG 0.119213 MAX 0.162404 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.383 MB LDB: TIME 12152.1 LOAD: AVG 0.119213 MAX 0.162404 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.383 MB LDB: ============== END OF LOAD BALANCING =============== 12152.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12152.1 PRESSURE: 4661000 -137.031 124.542 50.7527 124.542 127.364 -68.134 50.751 -68.1319 -36.8866 GPRESSURE: 4661000 -69.8362 136.544 15.464 126.091 136.046 -58.7986 81.5522 -92.426 0.462826 PRESSAVG: 4661000 -2.78787 -30.1529 13.4563 -30.1529 1.43517 -8.28877 13.4563 -8.28878 -6.48119 GPRESSAVG: 4661000 -2.95984 -30.1114 13.597 -30.6611 1.30982 -8.00316 13.1251 -8.24912 -6.17392 TIMING: 4661000 CPU: 12150.3, 0.00279908/step Wall: 12150.3, 0.00279908/step, 4.15119 hours remaining, 212.285156 MB of memory in use. ENERGY: 4661000 610.1381 1793.9904 1743.2702 104.9762 -212948.7169 18562.5057 0.0000 0.0000 34139.1406 -155994.6957 296.0723 -190133.8363 -155895.0572 298.5468 -15.5177 22.2241 560904.3297 -2.6113 -2.6080 PRESSURE: 4662000 -32.5323 45.0755 -67.7776 45.0756 -347.818 -41.1333 -67.7769 -41.1345 -299.895 GPRESSURE: 4662000 -39.3749 130.538 -45.5311 94.2601 -269.754 -88.9253 -74.2247 -23.2245 -271.821 PRESSAVG: 4662000 13.1066 27.3973 -9.97479 27.3973 -6.80389 -5.34632 -9.97483 -5.3464 -10.522 GPRESSAVG: 4662000 13.0012 27.2816 -10.2243 27.5552 -6.8632 -4.93166 -9.71053 -5.09698 -10.6684 TIMING: 4662000 CPU: 12152.9, 0.00256987/step Wall: 12152.9, 0.00256987/step, 3.81054 hours remaining, 212.285156 MB of memory in use. ENERGY: 4662000 608.1191 1824.3397 1734.6650 91.9657 -212107.8471 17992.2750 0.0000 0.0000 34479.7864 -155376.6961 299.0266 -189856.4825 -155281.7036 298.4768 -226.7483 -193.6500 562643.3379 -1.4064 -1.5101 PRESSURE: 4663000 -19.2805 40.6886 -41.4299 40.6882 -78.0359 -23.6795 -41.4299 -23.6794 -444.496 GPRESSURE: 4663000 1.60654 -34.3554 -68.551 137.417 -0.867714 -22.9182 -31.823 -32.5954 -430.255 PRESSAVG: 4663000 16.2657 20.715 0.149315 20.715 31.92 55.5406 0.149301 55.5406 -34.7626 GPRESSAVG: 4663000 16.5074 20.5797 0.268139 20.7715 31.4645 55.0727 0.167767 55.4781 -34.7123 TIMING: 4663000 CPU: 12155.5, 0.00257584/step Wall: 12155.5, 0.00257584/step, 3.81868 hours remaining, 212.285156 MB of memory in use. ENERGY: 4663000 602.3676 1746.8186 1755.2072 98.4911 -212493.8706 18140.4515 0.0000 0.0000 34465.1652 -155685.3693 298.8998 -190150.5346 -155578.1263 299.1860 -180.6040 -143.1722 561471.4938 4.4744 4.4198 PRESSURE: 4664000 -137.587 -108.308 122.093 -108.308 -63.2714 116.923 122.093 116.922 -420.384 GPRESSURE: 4664000 -76.9046 -107.876 235.259 -171.684 -34.9731 18.6092 -6.48303 99.4096 -399.678 PRESSAVG: 4664000 -17.3294 -21.8456 47.1242 -21.8456 5.47345 14.2266 47.1242 14.2265 17.1016 GPRESSAVG: 4664000 -17.6515 -21.6512 47.038 -21.971 5.85265 14.5004 47.2521 14.3907 16.9902 TIMING: 4664000 CPU: 12158.1, 0.0025756/step Wall: 12158.1, 0.0025756/step, 3.81761 hours remaining, 212.285156 MB of memory in use. ENERGY: 4664000 614.9930 1787.9969 1729.5171 104.5751 -211685.8657 17933.4558 0.0000 0.0000 34350.2737 -155165.0542 297.9034 -189515.3278 -155076.6196 299.2058 -207.0805 -170.5186 563464.4973 1.7485 1.7304 LDB: ============= START OF LOAD BALANCING ============== 12162.1 LDB: ============== END OF LOAD BALANCING =============== 12162.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12162.1 LDB: ============= START OF LOAD BALANCING ============== 12162.4 LDB: Largest compute 5841 load 0.022788 is 19.1% of average load 0.119370 LDB: Average compute 0.001338 is 1.1% of average load 0.119370 LDB: TIME 12162.4 LOAD: AVG 0.11937 MAX 0.164059 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 12162.4 LOAD: AVG 0.11937 MAX 0.164059 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 12162.4 LOAD: AVG 0.11937 MAX 0.164059 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: ============== END OF LOAD BALANCING =============== 12162.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12162.4 PRESSURE: 4665000 -436.693 -100.903 48.2202 -100.903 -536.3 -3.13592 48.2199 -3.13578 -89.3573 GPRESSURE: 4665000 -376.621 -81.6507 81.1842 -89.3399 -476.75 -13.9948 14.7055 48.8681 -101.895 PRESSAVG: 4665000 38.221 0.976508 9.68904 0.976521 -18.704 -2.70443 9.689 -2.70446 -40.8412 GPRESSAVG: 4665000 38.4313 1.4031 9.74754 0.708035 -18.9407 -2.58003 9.73588 -3.06808 -40.926 TIMING: 4665000 CPU: 12160.6, 0.00258739/step Wall: 12160.6, 0.00258739/step, 3.83437 hours remaining, 212.089844 MB of memory in use. ENERGY: 4665000 609.0020 1821.6000 1747.9799 102.3560 -211978.9460 17802.4058 0.0000 0.0000 34413.9380 -155481.6644 298.4555 -189895.6023 -155394.1872 299.3506 -354.1169 -318.4222 563338.4882 -7.1081 -7.1451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4665000 WRITING COORDINATES TO DCD FILE MD.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 -94.8902 -184.673 9.54414 -184.674 39.1152 119.155 9.54387 119.154 -56.0611 GPRESSURE: 4666000 -43.8912 -134.808 68.5978 -191.656 117.353 110.096 -6.94235 122.365 -89.3321 PRESSAVG: 4666000 17.0857 3.05498 6.35237 3.05498 -19.0832 -10.7011 6.3524 -10.7011 15.0997 GPRESSAVG: 4666000 16.7762 3.29771 6.9988 3.29018 -19.0299 -10.8124 5.85216 -10.8734 15.1037 TIMING: 4666000 CPU: 12163.2, 0.00258215/step Wall: 12163.2, 0.00258215/step, 3.82589 hours remaining, 212.414062 MB of memory in use. ENERGY: 4666000 582.4766 1778.2914 1751.0696 98.9223 -212475.3005 18304.5234 0.0000 0.0000 34770.7743 -155189.2430 301.5502 -189960.0173 -155095.7997 299.6889 -37.2787 -5.2902 563140.0860 4.3674 4.2833 PRESSURE: 4667000 241.118 -6.24341 55.7372 -6.24214 -164.338 43.435 55.7377 43.4358 49.938 GPRESSURE: 4667000 258.108 -47.8651 -10.6977 40.5922 -102.062 39.3936 107.238 35.4605 80.744 PRESSAVG: 4667000 35.4611 -21.4906 16.7843 -21.4906 -28.8144 31.8193 16.7843 31.8193 -8.5937 GPRESSAVG: 4667000 35.2331 -22.266 16.197 -21.431 -28.8121 31.4693 17.1911 32.1093 -8.35565 TIMING: 4667000 CPU: 12165.8, 0.00255998/step Wall: 12165.8, 0.00255998/step, 3.79232 hours remaining, 212.414062 MB of memory in use. ENERGY: 4667000 591.8409 1819.0532 1727.4176 96.2681 -212860.0850 18626.4397 0.0000 0.0000 34510.3383 -155488.7272 299.2916 -189999.0655 -155403.6957 299.2981 42.2393 78.9301 561760.4310 -0.6490 -0.6449 PRESSURE: 4668000 34.4504 165.382 105.561 165.382 -281.136 29.6525 105.563 29.6531 73.8598 GPRESSURE: 4668000 35.7175 117.5 40.5529 203.819 -188.825 72.9231 109.276 -9.06466 70.9588 PRESSAVG: 4668000 5.87802 15.8571 -7.63946 15.8571 -24.221 20.5491 -7.63942 20.5491 13.6768 GPRESSAVG: 4668000 6.17932 15.726 -7.59245 15.9059 -24.0687 20.7257 -7.58138 20.258 13.6643 TIMING: 4668000 CPU: 12168.3, 0.00256123/step Wall: 12168.3, 0.00256123/step, 3.79346 hours remaining, 212.414062 MB of memory in use. ENERGY: 4668000 563.9738 1781.9915 1726.0184 96.2748 -212292.9919 18133.1007 0.0000 0.0000 34315.4036 -155676.2292 297.6010 -189991.6328 -155585.7475 298.8224 -57.6087 -27.3829 561763.6235 -1.5554 -1.4084 LDB: ============= START OF LOAD BALANCING ============== 12172.4 LDB: ============== END OF LOAD BALANCING =============== 12172.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12172.4 LDB: ============= START OF LOAD BALANCING ============== 12172.6 LDB: Largest compute 5840 load 0.024216 is 20.3% of average load 0.119256 LDB: Average compute 0.001339 is 1.1% of average load 0.119256 LDB: TIME 12172.6 LOAD: AVG 0.119256 MAX 0.162484 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.098 MB LDB: TIME 12172.6 LOAD: AVG 0.119256 MAX 0.162484 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: TIME 12172.6 LOAD: AVG 0.119256 MAX 0.162484 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12172.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12172.7 PRESSURE: 4669000 -83.7518 -27.1047 -134.432 -27.104 98.0406 118.986 -134.431 118.985 121.504 GPRESSURE: 4669000 -56.3143 -68.0076 -143.379 -19.9768 133.527 118.661 -83.8993 116.415 164.499 PRESSAVG: 4669000 29.0107 0.189843 15.5759 0.189855 2.02916 18.1238 15.576 18.1237 -19.9596 GPRESSAVG: 4669000 29.2136 0.500361 15.7712 -0.263839 1.74114 18.1314 15.4774 18.4548 -19.834 TIMING: 4669000 CPU: 12170.9, 0.00257938/step Wall: 12170.9, 0.00257938/step, 3.81963 hours remaining, 212.289062 MB of memory in use. ENERGY: 4669000 605.9704 1675.8706 1742.7003 113.2988 -212566.8705 18391.7741 0.0000 0.0000 34329.3107 -155707.9456 297.7216 -190037.2564 -155622.5751 298.3100 45.2643 80.5706 563546.7990 3.6934 3.7069 WRITING VELOCITIES TO RESTART FILE AT STEP 4670000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4670000 WRITING COORDINATES TO RESTART FILE AT STEP 4670000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4670000 -87.8073 73.8686 22.2767 73.8684 100.32 219.693 22.2769 219.693 -46.1115 GPRESSURE: 4670000 -126.551 65.5265 12.006 25.3359 145.516 157.843 104.678 209.906 30.9331 PRESSAVG: 4670000 28.9488 -26.0269 -24.3276 -26.0269 -13.8525 41.592 -24.3275 41.5919 -21.5373 GPRESSAVG: 4670000 28.8898 -26.2177 -24.6195 -26.1445 -13.7939 41.6398 -24.4723 41.2799 -21.5562 TIMING: 4670000 CPU: 12173.5, 0.00258816/step Wall: 12173.5, 0.00258816/step, 3.83192 hours remaining, 212.289062 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: 4670000 590.8630 1747.2910 1716.2188 103.4449 -212331.2831 18263.0692 0.0000 0.0000 34267.7589 -155642.6373 297.1878 -189910.3962 -155549.5120 298.3759 -11.1996 16.6328 562996.9585 -2.1470 -2.1534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4670000 PRESSURE: 4671000 -281.944 -54.0582 -122.167 -54.0595 -18.2954 -273.128 -122.166 -273.129 169.117 GPRESSURE: 4671000 -242.075 -31.7268 -151.638 -63.0558 65.4373 -258.331 -17.8427 -295.089 137.792 PRESSAVG: 4671000 20.1807 -18.5562 7.42871 -18.5562 16.5839 14.0946 7.42869 14.0946 -31.8161 GPRESSAVG: 4671000 20.3079 -18.9473 7.55581 -18.0434 16.431 13.9921 7.16155 14.3983 -31.9169 TIMING: 4671000 CPU: 12176.1, 0.00256288/step Wall: 12176.1, 0.00256288/step, 3.79378 hours remaining, 212.289062 MB of memory in use. ENERGY: 4671000 605.8247 1817.1739 1749.5126 105.8482 -212845.8377 18216.8878 0.0000 0.0000 34563.4760 -155787.1146 299.7524 -190350.5906 -155695.8768 297.9671 -43.7074 -12.9488 561220.6828 1.6495 1.6073 PRESSURE: 4672000 -40.0931 -16.2553 -67.1459 -16.2563 -265.243 -116.137 -67.145 -116.137 75.9156 GPRESSURE: 4672000 -12.2539 -92.6957 -38.1023 -35.6195 -216.079 -153.9 -87.0654 -99.8007 78.721 PRESSAVG: 4672000 30.3779 3.28986 -10.3922 3.2899 -26.8072 5.34007 -10.3921 5.34004 -22.5685 GPRESSAVG: 4672000 30.1517 3.74078 -10.3747 2.96871 -26.7552 5.44562 -10.3144 5.6423 -22.3861 TIMING: 4672000 CPU: 12178.6, 0.00255587/step Wall: 12178.6, 0.00255587/step, 3.78269 hours remaining, 212.289062 MB of memory in use. ENERGY: 4672000 629.4288 1771.9299 1732.7827 100.9563 -212881.0172 18361.2745 0.0000 0.0000 34405.1793 -155879.4656 298.3796 -190284.6449 -155786.4480 297.9646 -76.4736 -49.8705 561568.2938 -6.3326 -6.3299 LDB: ============= START OF LOAD BALANCING ============== 12182.7 LDB: ============== END OF LOAD BALANCING =============== 12182.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12182.7 LDB: ============= START OF LOAD BALANCING ============== 12182.9 LDB: Largest compute 5841 load 0.023283 is 19.5% of average load 0.119310 LDB: Average compute 0.001334 is 1.1% of average load 0.119310 LDB: TIME 12182.9 LOAD: AVG 0.11931 MAX 0.162824 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.004 MB LDB: TIME 12182.9 LOAD: AVG 0.11931 MAX 0.162824 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: TIME 12182.9 LOAD: AVG 0.11931 MAX 0.162824 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12182.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12182.9 PRESSURE: 4673000 314.196 -62.3282 -55.3726 -62.3288 70.9303 72.2235 -55.3731 72.2221 -232.766 GPRESSURE: 4673000 376.757 -39.8489 -36.0567 -91.7635 98.9376 81.9996 -69.152 0.971658 -223.681 PRESSAVG: 4673000 8.32213 -2.13204 24.0384 -2.13202 -0.368924 3.32487 24.0384 3.3249 -13.6414 GPRESSAVG: 4673000 8.54094 -2.30342 24.281 -2.07685 -0.419083 3.07874 23.9175 3.59584 -13.682 TIMING: 4673000 CPU: 12181.2, 0.00257386/step Wall: 12181.2, 0.00257386/step, 3.8086 hours remaining, 212.285156 MB of memory in use. ENERGY: 4673000 598.5836 1774.8113 1727.0520 115.4222 -212834.4794 18396.1420 0.0000 0.0000 34343.0706 -155879.3978 297.8409 -190222.4683 -155781.2382 297.9632 50.7870 84.0045 561279.4951 -1.8961 -1.8534 PRESSURE: 4674000 -27.777 -14.3597 -36.0524 -14.3584 50.3707 -247.984 -36.0521 -247.984 143.384 GPRESSURE: 4674000 15.5437 -26.1016 -41.0711 -7.24131 94.9077 -244.969 -32.6863 -243.825 160.262 PRESSAVG: 4674000 46.4043 9.81771 11.0708 9.8177 1.4536 -5.1009 11.0707 -5.10085 -28.7091 GPRESSAVG: 4674000 46.5037 9.66262 10.8209 9.98323 1.47351 -4.98039 11.5892 -5.62268 -28.8334 TIMING: 4674000 CPU: 12183.8, 0.00255973/step Wall: 12183.8, 0.00255973/step, 3.78698 hours remaining, 212.355469 MB of memory in use. ENERGY: 4674000 577.7962 1787.3167 1741.5599 113.0472 -212786.3912 18549.7123 0.0000 0.0000 34649.4652 -155367.4937 300.4981 -190016.9589 -155282.9477 298.5853 55.3258 90.2379 559762.0543 6.3829 6.3813 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4675000 WRITING COORDINATES TO RESTART FILE AT STEP 4675000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4675000 -212.094 -43.5313 -103.784 -43.5311 5.97649 3.83967 -103.784 3.83917 -16.1685 GPRESSURE: 4675000 -157.977 16.8535 -183.213 -79.694 97.1487 17.9974 -48.5806 -63.1431 -64.0088 PRESSAVG: 4675000 7.81546 -1.88094 3.76881 -1.88097 -23.0285 6.5426 3.7688 6.54266 18.2573 GPRESSAVG: 4675000 7.78238 -1.97119 3.89061 -1.78748 -22.8663 5.97851 4.09836 6.85127 18.1989 TIMING: 4675000 CPU: 12186.4, 0.00265794/step Wall: 12186.4, 0.00265794/step, 3.93153 hours remaining, 212.355469 MB of memory in use. ENERGY: 4675000 620.4048 1734.5128 1745.0622 96.5134 -212388.9107 18365.4820 0.0000 0.0000 34415.7679 -155411.1676 298.4714 -189826.9355 -155318.8826 299.2812 -74.0953 -41.6123 564235.2800 1.0148 1.0383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4675000 WRITING VELOCITIES TO RESTART FILE AT STEP 4675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4676000 58.8059 55.3762 -9.64051 55.3761 -228.872 -33.8969 -9.64054 -33.8961 -353.104 GPRESSURE: 4676000 57.1153 88.3389 -54.9281 -24.8312 -185.328 43.9048 38.8688 -86.4668 -314.517 PRESSAVG: 4676000 2.59203 5.93043 -1.8023 5.93043 -15.7338 -30.4182 -1.80232 -30.4181 16.4702 GPRESSAVG: 4676000 2.60508 5.90386 -1.71629 5.35549 -15.7193 -29.8813 -1.76128 -30.4756 16.3833 TIMING: 4676000 CPU: 12189, 0.00257154/step Wall: 12189, 0.00257154/step, 3.80303 hours remaining, 212.355469 MB of memory in use. ENERGY: 4676000 609.4404 1771.0971 1752.9058 100.1314 -211736.6645 17818.5953 0.0000 0.0000 34299.7751 -155384.7195 297.4654 -189684.4946 -155295.0671 298.9328 -174.3900 -147.5764 562940.6529 1.1095 1.0897 LDB: ============= START OF LOAD BALANCING ============== 12193 LDB: ============== END OF LOAD BALANCING =============== 12193 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12193 LDB: ============= START OF LOAD BALANCING ============== 12193.3 LDB: Largest compute 5841 load 0.023592 is 19.8% of average load 0.119346 LDB: Average compute 0.001340 is 1.1% of average load 0.119346 LDB: TIME 12193.3 LOAD: AVG 0.119346 MAX 0.163981 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.805 MB LDB: TIME 12193.3 LOAD: AVG 0.119346 MAX 0.163981 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: TIME 12193.3 LOAD: AVG 0.119346 MAX 0.163981 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: ============== END OF LOAD BALANCING =============== 12193.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12193.3 PRESSURE: 4677000 12.6665 -11.4934 -14.8799 -11.4936 149.482 98.4849 -14.8817 98.4861 19.7011 GPRESSURE: 4677000 86.6418 19.2753 -10.6647 16.2167 170.363 99.4475 5.77449 176.494 23.5573 PRESSAVG: 4677000 34.8021 6.41022 -2.94925 6.41024 -10.331 33.28 -2.9493 33.28 -7.50947 GPRESSAVG: 4677000 34.808 6.29565 -2.87151 7.00042 -10.6832 33.0627 -3.2368 33.4256 -7.19989 TIMING: 4677000 CPU: 12191.6, 0.00258192/step Wall: 12191.6, 0.00258192/step, 3.81766 hours remaining, 210.601562 MB of memory in use. ENERGY: 4677000 554.4960 1772.8980 1725.6895 92.0109 -212605.5155 18379.5741 0.0000 0.0000 34703.9763 -155376.8707 300.9709 -190080.8470 -155282.7721 299.2126 60.6166 93.5208 562263.1572 5.6539 5.6416 PRESSURE: 4678000 119.023 29.6387 -127.954 29.6399 -182.823 70.4999 -127.955 70.4999 -8.1252 GPRESSURE: 4678000 135.346 -23.3869 -14.3809 38.8215 -101.778 46.0952 -157.604 151.885 -12.0877 PRESSAVG: 4678000 8.40726 -6.92269 2.09303 -6.92269 -23.074 -4.85976 2.09301 -4.85972 20.6079 GPRESSAVG: 4678000 8.3844 -6.81882 2.13194 -6.72422 -23.0518 -4.99057 2.49131 -4.83523 20.6258 TIMING: 4678000 CPU: 12194.2, 0.00256987/step Wall: 12194.2, 0.00256987/step, 3.79912 hours remaining, 210.800781 MB of memory in use. ENERGY: 4678000 579.9118 1806.1284 1710.3322 105.0318 -211966.7400 18097.3749 0.0000 0.0000 34498.9242 -155169.0368 299.1926 -189667.9609 -155082.4605 299.5061 -23.9753 7.1603 561989.5504 1.9804 1.9861 PRESSURE: 4679000 61.2439 113.173 -27.5251 113.172 -38.9716 -26.0873 -27.5259 -26.0866 -198.929 GPRESSURE: 4679000 63.6958 44.9381 -103.403 54.1124 10.0512 33.6349 -13.0337 -28.8231 -144.449 PRESSAVG: 4679000 -40.4941 -40.1906 28.4912 -40.1906 28.6568 -8.06498 28.4912 -8.06502 12.035 GPRESSAVG: 4679000 -40.8491 -40.6397 28.0665 -40.2447 29.1113 -7.7849 28.5849 -8.51943 12.015 TIMING: 4679000 CPU: 12196.7, 0.00257581/step Wall: 12196.7, 0.00257581/step, 3.80719 hours remaining, 210.800781 MB of memory in use. ENERGY: 4679000 619.0577 1820.7110 1747.8849 103.9641 -212416.0041 18301.2176 0.0000 0.0000 34733.0072 -155090.1616 301.2227 -189823.1688 -154998.9951 299.5477 -58.8854 -23.5673 562673.8695 0.0659 0.0924 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4680000 WRITING COORDINATES TO RESTART FILE AT STEP 4680000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4680000 -140.249 125.933 191.647 125.932 83.9214 109.105 191.648 109.106 77.5492 GPRESSURE: 4680000 -74.486 104.318 170.19 94.6332 54.158 152.565 189.392 29.6068 136.112 PRESSAVG: 4680000 0.716677 2.10113 32.6096 2.10115 -30.293 -11.3821 32.6096 -11.3822 29.6282 GPRESSAVG: 4680000 0.814136 2.52399 32.7763 1.99953 -30.2646 -11.1189 32.3584 -10.7357 29.3919 TIMING: 4680000 CPU: 12199.3, 0.00258665/step Wall: 12199.3, 0.00258665/step, 3.82249 hours remaining, 210.800781 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: 4680000 622.7993 1808.1218 1723.6927 97.4348 -212662.0730 18524.8437 0.0000 0.0000 34698.4370 -155186.7437 300.9228 -189885.1807 -155091.3007 300.1117 7.0740 38.5948 562224.3563 0.0173 -0.0195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4680000 WRITING VELOCITIES TO RESTART FILE AT STEP 4680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12203.4 LDB: ============== END OF LOAD BALANCING =============== 12203.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12203.4 LDB: ============= START OF LOAD BALANCING ============== 12203.6 LDB: Largest compute 5841 load 0.023531 is 19.7% of average load 0.119271 LDB: Average compute 0.001345 is 1.1% of average load 0.119271 LDB: TIME 12203.6 LOAD: AVG 0.119271 MAX 0.162129 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.344 MB LDB: TIME 12203.6 LOAD: AVG 0.119271 MAX 0.162129 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.344 MB LDB: TIME 12203.6 LOAD: AVG 0.119271 MAX 0.162129 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12203.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12203.6 PRESSURE: 4681000 20.7236 -2.93119 2.5153 -2.93027 97.3642 145.153 2.51587 145.155 36.7594 GPRESSURE: 4681000 37.8518 -2.4143 83.9461 12.6481 141.062 66.3783 -15.2652 193.996 64.0382 PRESSAVG: 4681000 -1.02137 -16.6597 19.3784 -16.6597 -14.3482 2.95588 19.3784 2.95586 17.2053 GPRESSAVG: 4681000 -1.18497 -17.0405 20.2358 -16.9624 -14.5057 2.50692 18.8379 2.57806 17.5257 TIMING: 4681000 CPU: 12201.9, 0.002595/step Wall: 12201.9, 0.002595/step, 3.83411 hours remaining, 211.062500 MB of memory in use. ENERGY: 4681000 582.4362 1809.8394 1758.4790 95.2964 -212166.8949 18288.9975 0.0000 0.0000 34658.3729 -154973.4735 300.5754 -189631.8464 -154883.8684 299.5787 51.6157 80.9839 563094.4469 0.6119 0.6117 PRESSURE: 4682000 222.757 49.198 -51.2016 49.198 110.682 -36.735 -51.2023 -36.7344 37.9678 GPRESSURE: 4682000 249.968 -3.51759 -2.46102 21.6384 94.0237 -29.4562 -1.17803 -111.899 126.832 PRESSAVG: 4682000 -16.0847 -15.949 -5.30548 -15.9491 19.8894 -32.5269 -5.30548 -32.5269 19.1501 GPRESSAVG: 4682000 -15.8233 -15.7565 -5.79675 -15.7251 20.0099 -32.5633 -4.5522 -32.6159 18.9585 TIMING: 4682000 CPU: 12204.5, 0.00257444/step Wall: 12204.5, 0.00257444/step, 3.80302 hours remaining, 211.062500 MB of memory in use. ENERGY: 4682000 565.6392 1792.5387 1732.6953 97.3910 -212538.8591 18392.0817 0.0000 0.0000 34543.6900 -155414.8232 299.5808 -189958.5132 -155317.8588 299.6611 123.8021 156.9413 561194.9198 7.6516 7.7150 PRESSURE: 4683000 15.8573 -126.82 99.7743 -126.821 -51.4037 -112.364 99.7738 -112.364 212.366 GPRESSURE: 4683000 49.7708 -99.943 107.413 -161.732 -18.3057 -94.282 55.1471 -76.8174 250.313 PRESSAVG: 4683000 7.32136 -37.8753 -7.1225 -37.8753 -10.8174 -23.1385 -7.12249 -23.1386 -8.68359 GPRESSAVG: 4683000 7.30247 -37.7118 -7.3675 -37.9759 -10.9249 -22.8019 -6.96435 -23.1087 -8.66457 TIMING: 4683000 CPU: 12207.1, 0.00257744/step Wall: 12207.1, 0.00257744/step, 3.80674 hours remaining, 211.062500 MB of memory in use. ENERGY: 4683000 612.4288 1765.8686 1762.3819 108.2629 -212376.8751 18461.1223 0.0000 0.0000 34369.9216 -155296.8890 298.0738 -189666.8106 -155204.3976 298.6978 58.9400 93.9260 562158.6854 -4.0599 -4.0957 PRESSURE: 4684000 59.9648 -9.80883 -93.3756 -9.80895 -96.8297 26.7002 -93.3758 26.7001 200.176 GPRESSURE: 4684000 67.2307 6.88452 -15.3739 -14.3041 -22.3508 88.7329 -123.761 30.8669 212.686 PRESSAVG: 4684000 -23.0991 -29.37 25.1781 -29.3701 16.9113 13.7035 25.1781 13.7035 -7.38761 GPRESSAVG: 4684000 -23.3677 -29.6117 25.4633 -29.2484 17.1946 13.5914 25.0785 13.911 -7.30334 TIMING: 4684000 CPU: 12209.6, 0.00257257/step Wall: 12209.6, 0.00257257/step, 3.79883 hours remaining, 211.062500 MB of memory in use. ENERGY: 4684000 583.1375 1807.3853 1736.6961 100.0308 -212207.1943 18212.1191 0.0000 0.0000 34564.5243 -155203.3011 299.7615 -189767.8254 -155113.1865 299.4804 54.4369 85.8553 561333.7960 -4.5251 -4.4921 LDB: ============= START OF LOAD BALANCING ============== 12213.7 LDB: ============== END OF LOAD BALANCING =============== 12213.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12213.7 LDB: ============= START OF LOAD BALANCING ============== 12213.9 LDB: Largest compute 5841 load 0.023865 is 20.0% of average load 0.119332 LDB: Average compute 0.001345 is 1.1% of average load 0.119332 LDB: TIME 12213.9 LOAD: AVG 0.119332 MAX 0.161619 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.059 MB LDB: TIME 12213.9 LOAD: AVG 0.119332 MAX 0.161619 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: TIME 12213.9 LOAD: AVG 0.119332 MAX 0.161619 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12213.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12213.9 PRESSURE: 4685000 -441.1 7.28645 -111.266 7.28553 -309.609 33.4095 -111.266 33.41 -171.029 GPRESSURE: 4685000 -414.102 3.48904 -45.7692 14.8062 -322.451 77.2925 -179.99 4.39331 -93.8321 PRESSAVG: 4685000 0.64345 -18.0658 -6.69412 -18.0658 -15.6878 10.0678 -6.6941 10.0679 15.432 GPRESSAVG: 4685000 0.759183 -18.477 -6.69535 -17.6346 -15.7278 9.59098 -6.93211 9.7758 15.2068 TIMING: 4685000 CPU: 12212.2, 0.00258543/step Wall: 12212.2, 0.00258543/step, 3.8171 hours remaining, 209.523438 MB of memory in use. ENERGY: 4685000 612.7378 1829.7388 1726.3038 104.5250 -211789.5418 17721.9101 0.0000 0.0000 34493.4936 -155300.8326 299.1455 -189794.3262 -155215.2061 299.4453 -307.2458 -276.7952 563575.7210 0.1292 0.0794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4685000 WRITING COORDINATES TO DCD FILE MD.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 -161.135 187.609 -22.1256 187.609 -128.094 33.9701 -22.125 33.9706 -29.9475 GPRESSURE: 4686000 -133.031 196.132 -63.1739 161.096 -98.1178 -53.4499 -23.8156 95.2786 13.7412 PRESSAVG: 4686000 -23.607 22.1613 28.5385 22.1613 -20.9705 21.1753 28.5384 21.1753 35.9771 GPRESSAVG: 4686000 -23.2855 22.7785 28.5701 21.6456 -21.235 21.0681 28.1532 21.4466 36.0774 TIMING: 4686000 CPU: 12214.9, 0.00272288/step Wall: 12214.9, 0.00272288/step, 4.01927 hours remaining, 209.523438 MB of memory in use. ENERGY: 4686000 591.5046 1814.8360 1735.5393 104.2945 -212372.1170 18010.2113 0.0000 0.0000 34601.1584 -155514.5729 300.0792 -190115.7313 -155417.3732 299.2721 -106.3921 -72.4693 560498.8281 -2.8668 -2.8144 PRESSURE: 4687000 134.453 59.6042 -17.5073 59.6032 139.964 -226.46 -17.5061 -226.46 14.0303 GPRESSURE: 4687000 165.965 -8.02479 33.7524 69.6631 188.967 -279.559 -72.3104 -223.206 33.1767 PRESSAVG: 4687000 33.117 5.04506 16.9996 5.04507 -29.2671 -0.408734 16.9996 -0.40877 6.90034 GPRESSAVG: 4687000 33.1061 4.52437 16.8247 4.84647 -29.2815 -0.160072 17.4221 -0.405104 6.98898 TIMING: 4687000 CPU: 12217.5, 0.00256068/step Wall: 12217.5, 0.00256068/step, 3.77914 hours remaining, 209.523438 MB of memory in use. ENERGY: 4687000 618.9590 1758.6705 1718.9562 104.7479 -212838.8326 18490.1519 0.0000 0.0000 34348.9211 -155798.4259 297.8917 -190147.3470 -155696.8996 298.5422 96.1493 129.3697 561071.3667 3.5834 3.6045 PRESSURE: 4688000 339.298 204.833 182.635 204.831 -239.461 -157.998 182.634 -157.999 -235.671 GPRESSURE: 4688000 355.991 212.764 67.9957 86.9682 -221.271 -117.957 264.306 -146.435 -174.46 PRESSAVG: 4688000 -15.1447 -24.0522 -19.7536 -24.0523 17.4807 3.76736 -19.7536 3.7673 -6.46447 GPRESSAVG: 4688000 -15.4686 -23.7549 -19.4665 -24.0697 17.5897 3.67203 -19.9528 3.93739 -6.47277 TIMING: 4688000 CPU: 12220.1, 0.0025729/step Wall: 12220.1, 0.0025729/step, 3.79645 hours remaining, 209.523438 MB of memory in use. ENERGY: 4688000 602.8839 1820.8371 1750.3652 112.1464 -212203.6393 18193.2434 0.0000 0.0000 34381.7562 -155342.4070 298.1764 -189724.1632 -155250.9868 298.9133 -45.2778 -13.2469 561141.7833 -1.3762 -1.4506 LDB: ============= START OF LOAD BALANCING ============== 12224.1 LDB: ============== END OF LOAD BALANCING =============== 12224.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12224.1 LDB: ============= START OF LOAD BALANCING ============== 12224.4 LDB: Largest compute 5841 load 0.021794 is 18.3% of average load 0.119267 LDB: Average compute 0.001342 is 1.1% of average load 0.119267 LDB: TIME 12224.4 LOAD: AVG 0.119267 MAX 0.164358 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.32 MB LDB: TIME 12224.4 LOAD: AVG 0.119267 MAX 0.164358 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 12224.4 LOAD: AVG 0.119267 MAX 0.164358 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: ============== END OF LOAD BALANCING =============== 12224.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12224.4 PRESSURE: 4689000 187.558 -45.5088 -196.867 -45.5088 169.721 -22.4976 -196.868 -22.4968 182.821 GPRESSURE: 4689000 224.068 -69.2866 -190.999 -90.6517 192.366 -16.5543 -190.534 5.81855 222.29 PRESSAVG: 4689000 -7.50727 -16.285 12.7929 -16.285 20.0963 -6.3304 12.7928 -6.33037 -1.18804 GPRESSAVG: 4689000 -7.42814 -16.4027 12.7842 -16.2956 19.7583 -5.99105 12.5355 -6.38598 -1.03033 TIMING: 4689000 CPU: 12222.7, 0.0025844/step Wall: 12222.7, 0.0025844/step, 3.8127 hours remaining, 211.191406 MB of memory in use. ENERGY: 4689000 557.7807 1804.3073 1726.5916 106.1822 -212300.3124 18310.0986 0.0000 0.0000 34587.3869 -155207.9651 299.9598 -189795.3520 -155115.9686 299.6965 180.0336 212.9080 560656.9309 3.8003 3.7666 WRITING COORDINATES TO DCD FILE MD.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: 4690000 -180.404 -6.90133 40.3815 -6.90168 -171.977 42.6795 40.3816 42.6807 -177.125 GPRESSURE: 4690000 -111.486 1.48761 15.0191 14.2556 -143.697 142.1 26.704 -6.03241 -172.571 PRESSAVG: 4690000 -45.374 -12.3805 15.8306 -12.3805 0.890289 -18.6326 15.8306 -18.6326 30.0224 GPRESSAVG: 4690000 -45.2323 -12.5409 15.9956 -12.1508 0.94044 -18.0991 16.0985 -18.9265 29.8002 TIMING: 4690000 CPU: 12225.3, 0.00267274/step Wall: 12225.3, 0.00267274/step, 3.94229 hours remaining, 211.199219 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: 4690000 595.3114 1813.6409 1742.8174 96.8084 -211867.1735 17887.8581 0.0000 0.0000 34341.9317 -155388.8056 297.8310 -189730.7372 -155296.0037 299.2088 -176.5019 -142.5846 561739.8070 -4.8204 -4.8305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4690000 PRESSURE: 4691000 -502.825 0.3022 -99.1229 0.301933 10.7913 -30.5998 -99.1227 -30.6009 26.0214 GPRESSURE: 4691000 -416.242 -6.22547 -35.942 -132.097 5.86292 -77.9076 -150.473 4.40456 53.2965 PRESSAVG: 4691000 1.06745 12.8231 23.3653 12.8231 -14.6722 -27.0553 23.3653 -27.0553 12.3198 GPRESSAVG: 4691000 0.586715 13.0684 23.164 13.1892 -14.6808 -27.7062 23.1256 -26.6147 12.7662 TIMING: 4691000 CPU: 12227.9, 0.00256999/step Wall: 12227.9, 0.00256999/step, 3.79002 hours remaining, 211.199219 MB of memory in use. ENERGY: 4691000 606.7479 1842.5642 1720.4331 94.9264 -212003.7445 17978.5000 0.0000 0.0000 34456.1448 -155304.4281 298.8216 -189760.5729 -155200.9687 299.0201 -155.3374 -119.0277 561111.9184 -0.4283 -0.4426 PRESSURE: 4692000 30.3469 129.857 100.675 129.857 -132.226 -84.6777 100.673 -84.6784 -139.524 GPRESSURE: 4692000 80.7659 23.1831 155.707 133.203 -106.091 -89.6286 60.0906 -134.272 -108.612 PRESSAVG: 4692000 -0.161187 35.8656 7.11772 35.8657 20.1249 5.17754 7.11771 5.17754 -24.989 GPRESSAVG: 4692000 0.362372 35.3337 7.42277 35.522 20.0273 5.1055 7.24372 4.5713 -25.2616 TIMING: 4692000 CPU: 12230.5, 0.00255647/step Wall: 12230.5, 0.00255647/step, 3.76937 hours remaining, 211.199219 MB of memory in use. ENERGY: 4692000 606.0233 1842.6859 1725.5435 95.2026 -212284.1300 18302.4616 0.0000 0.0000 34521.7561 -155190.4571 299.3906 -189712.2131 -155089.0737 299.6928 -80.4678 -44.6457 562121.9334 -1.6751 -1.6240 LDB: ============= START OF LOAD BALANCING ============== 12234.5 LDB: ============== END OF LOAD BALANCING =============== 12234.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12234.5 LDB: ============= START OF LOAD BALANCING ============== 12234.7 LDB: Largest compute 5840 load 0.023095 is 19.4% of average load 0.119283 LDB: Average compute 0.001344 is 1.1% of average load 0.119283 LDB: TIME 12234.8 LOAD: AVG 0.119283 MAX 0.162119 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.93 MB LDB: TIME 12234.8 LOAD: AVG 0.119283 MAX 0.162119 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: TIME 12234.8 LOAD: AVG 0.119283 MAX 0.162119 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.004 MB LDB: ============== END OF LOAD BALANCING =============== 12234.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12234.8 PRESSURE: 4693000 -270.493 -33.9201 126.785 -33.9205 -213.015 -28.3277 126.785 -28.3267 90.7386 GPRESSURE: 4693000 -187.75 -90.2409 179.776 -80.0368 -190.151 -128.972 90.4264 56.1946 95.4116 PRESSAVG: 4693000 2.93311 4.79902 -15.2339 4.79906 3.69371 -2.65448 -15.2339 -2.65446 12.1111 GPRESSAVG: 4693000 2.82231 5.41867 -15.3175 4.85378 3.66439 -2.78456 -15.6872 -2.027 12.2819 TIMING: 4693000 CPU: 12233, 0.0025812/step Wall: 12233, 0.0025812/step, 3.80513 hours remaining, 212.347656 MB of memory in use. ENERGY: 4693000 595.9300 1817.9621 1743.6640 111.1186 -212103.5539 18215.3058 0.0000 0.0000 34462.3093 -155157.2640 298.8750 -189619.5734 -155063.1951 299.3970 -130.9229 -94.1634 563497.5434 6.2460 6.2562 PRESSURE: 4694000 -30.3242 -9.28114 -60.9367 -9.28083 286.796 93.051 -60.9358 93.0514 447.447 GPRESSURE: 4694000 8.59292 -10.2366 -54.3123 -24.7077 294.367 67.8238 -46.2848 102.223 493.02 PRESSAVG: 4694000 -8.85897 -4.70197 4.89924 -4.70196 -2.55397 6.81257 4.89928 6.81255 17.4263 GPRESSAVG: 4694000 -8.89891 -5.08011 4.28854 -4.72477 -2.5044 6.79178 5.57252 6.7432 17.332 TIMING: 4694000 CPU: 12235.6, 0.00257821/step Wall: 12235.6, 0.00257821/step, 3.8 hours remaining, 212.359375 MB of memory in use. ENERGY: 4694000 602.3684 1863.6159 1709.8985 105.5503 -212892.5445 18602.1760 0.0000 0.0000 34530.5731 -155478.3624 299.4670 -190008.9355 -155380.3685 299.5823 234.6397 265.3269 558201.6549 2.0044 1.9762 PRESSURE: 4695000 323.106 133.999 -64.7157 134 155.449 -14.4872 -64.7142 -14.4884 94.9284 GPRESSURE: 4695000 368.389 122.762 -31.6483 197.441 169.429 1.37804 -125.408 -70.2527 132.67 PRESSAVG: 4695000 -32.5216 16.628 5.96351 16.6281 -2.94241 -5.26173 5.9635 -5.26174 25.4467 GPRESSAVG: 4695000 -32.8672 17.5452 5.9555 16.5151 -2.9705 -5.12991 5.87502 -5.66723 25.4277 TIMING: 4695000 CPU: 12238.2, 0.00257559/step Wall: 12238.2, 0.00257559/step, 3.79542 hours remaining, 212.359375 MB of memory in use. ENERGY: 4695000 582.0222 1841.7969 1729.4609 109.6684 -212654.7226 18501.5679 0.0000 0.0000 34466.9464 -155423.2598 298.9152 -189890.2061 -155331.1642 299.3171 191.1612 223.4961 561780.3098 -3.3391 -3.4700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4695000 WRITING VELOCITIES TO RESTART FILE AT STEP 4695000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4695000 WRITING COORDINATES TO RESTART FILE AT STEP 4695000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4696000 -98.0354 11.4167 19.4459 11.4156 -34.3548 138.648 19.4454 138.647 70.3207 GPRESSURE: 4696000 -65.5932 8.02325 18.8467 -5.94231 -14.933 106.51 18.0286 136.886 101.11 PRESSAVG: 4696000 6.00414 24.2853 -13.0353 24.2853 10.1339 -11.6862 -13.0353 -11.6863 -2.1241 GPRESSAVG: 4696000 6.09203 23.6918 -12.8554 24.6006 9.95967 -11.7079 -13.1494 -11.8182 -2.17821 TIMING: 4696000 CPU: 12240.8, 0.00258721/step Wall: 12240.8, 0.00258721/step, 3.81183 hours remaining, 212.484375 MB of memory in use. ENERGY: 4696000 580.6950 1810.7090 1702.7719 90.2097 -211988.2162 18264.3432 0.0000 0.0000 34419.6147 -155119.8727 298.5047 -189539.4874 -155028.8988 299.3315 -20.6898 6.8611 563743.3192 4.6713 4.6245 LDB: ============= START OF LOAD BALANCING ============== 12244.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12244.8 LDB: =============== DONE WITH MIGRATION ================ 12244.8 LDB: ============= START OF LOAD BALANCING ============== 12245.1 LDB: Largest compute 5839 load 0.022123 is 18.5% of average load 0.119274 LDB: Average compute 0.001348 is 1.1% of average load 0.119274 LDB: TIME 12245.1 LOAD: AVG 0.119274 MAX 0.161625 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 12245.1 LOAD: AVG 0.119274 MAX 0.161625 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: TIME 12245.1 LOAD: AVG 0.119274 MAX 0.161625 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: ============== END OF LOAD BALANCING =============== 12245.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12245.1 PRESSURE: 4697000 -44.6442 140.914 -145.535 140.915 -6.96341 104.353 -145.536 104.354 -164.193 GPRESSURE: 4697000 -9.8605 153.808 -140.814 113.79 35.4017 104.383 -175.902 118.854 -133.619 PRESSAVG: 4697000 16.4784 -12.9649 -33.4359 -12.9649 -6.57035 8.04016 -33.4359 8.0402 16.2286 GPRESSAVG: 4697000 16.4387 -13.0668 -33.4602 -12.9875 -6.61634 8.59976 -33.2995 8.08243 16.3764 TIMING: 4697000 CPU: 12243.4, 0.00259439/step Wall: 12243.4, 0.00259439/step, 3.82168 hours remaining, 212.285156 MB of memory in use. ENERGY: 4697000 570.7782 1772.8404 1744.8095 95.7202 -211944.8588 18090.5488 0.0000 0.0000 34502.7629 -155167.3988 299.2259 -189670.1618 -155068.9329 299.7052 -71.9336 -36.0258 563569.7559 8.7122 8.7329 PRESSURE: 4698000 54.9806 107.857 -73.2527 107.856 -190.404 69.6471 -73.2524 69.6466 -12.8669 GPRESSURE: 4698000 72.6435 82.6519 -37.887 128.667 -128.267 -16.5924 -79.0714 59.2911 22.114 PRESSAVG: 4698000 -5.82947 -17.4466 4.77453 -17.4466 4.91132 7.04725 4.7745 7.04729 41.922 GPRESSAVG: 4698000 -5.80725 -17.6633 4.81616 -17.3734 4.83334 6.56539 4.40135 7.25561 41.938 TIMING: 4698000 CPU: 12245.9, 0.0025649/step Wall: 12245.9, 0.0025649/step, 3.77753 hours remaining, 212.285156 MB of memory in use. ENERGY: 4698000 643.9257 1742.4306 1706.0706 91.4815 -212168.8383 18264.2925 0.0000 0.0000 34538.4245 -155182.2128 299.5351 -189720.6374 -155087.5662 299.7902 -49.4300 -11.1699 561873.6045 13.6680 13.6547 PRESSURE: 4699000 -70.8509 -44.3009 -177.273 -44.3001 -225.56 -42.9253 -177.272 -42.9247 284.575 GPRESSURE: 4699000 -41.5785 -60.7846 -208.276 -62.8647 -172.741 -10.3963 -130.051 -56.9169 301.449 PRESSAVG: 4699000 -0.973637 13.0131 19.2721 13.0131 -1.5802 -5.08749 19.2721 -5.08749 7.08107 GPRESSAVG: 4699000 -0.937304 13.2146 19.5822 12.8512 -1.61304 -5.68349 19.3616 -4.8421 6.92892 TIMING: 4699000 CPU: 12248.5, 0.00256213/step Wall: 12248.5, 0.00256213/step, 3.77274 hours remaining, 212.285156 MB of memory in use. ENERGY: 4699000 623.8748 1827.2232 1715.2710 92.5272 -212056.2387 18215.3649 0.0000 0.0000 34289.9806 -155291.9970 297.3805 -189581.9776 -155197.4845 298.6184 -3.9453 29.0429 561571.4509 1.5091 1.4595 PRESSURE: 4700000 67.1058 28.0799 -120.795 28.0791 90.9879 -4.64013 -120.796 -4.64102 138.567 GPRESSURE: 4700000 148.129 102.088 -132.28 4.64605 106.087 18.9817 -112.798 -34.9902 149.299 PRESSAVG: 4700000 6.69025 5.26061 -21.3685 5.26058 -9.47476 -21.5395 -21.3685 -21.5395 15.9009 GPRESSAVG: 4700000 6.69357 5.34288 -21.6363 4.95706 -9.27267 -20.9488 -21.2342 -21.1184 15.7568 TIMING: 4700000 CPU: 12251.1, 0.00256483/step Wall: 12251.1, 0.00256483/step, 3.776 hours remaining, 212.285156 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: 4700000 631.0812 1768.6928 1743.6357 101.0613 -212398.6255 18307.1714 0.0000 0.0000 34515.2722 -155331.7108 299.3343 -189846.9830 -155232.8047 299.4728 98.8867 134.5050 560134.2718 4.3721 4.3926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4700000 WRITING COORDINATES TO DCD FILE MD.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 ============== 12255.1 LDB: ============== END OF LOAD BALANCING =============== 12255.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12255.1 LDB: ============= START OF LOAD BALANCING ============== 12255.4 LDB: Largest compute 5839 load 0.023258 is 19.5% of average load 0.119317 LDB: Average compute 0.001340 is 1.1% of average load 0.119317 LDB: TIME 12255.4 LOAD: AVG 0.119317 MAX 0.162664 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.625 MB LDB: TIME 12255.4 LOAD: AVG 0.119317 MAX 0.162664 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.832 MB LDB: TIME 12255.4 LOAD: AVG 0.119317 MAX 0.162664 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12255.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12255.4 PRESSURE: 4701000 -102.649 -81.8758 -106.28 -81.8764 43.8594 -0.881482 -106.279 -0.881178 32.3246 GPRESSURE: 4701000 -69.0527 -65.532 -197.337 -47.2533 94.7197 37.1039 -86.8976 -6.24566 36.0605 PRESSAVG: 4701000 -8.0704 -14.6828 11.2041 -14.6828 -38.0229 10.4944 11.204 10.4944 45.7004 GPRESSAVG: 4701000 -7.97142 -14.8934 11.1055 -14.8026 -38.2291 10.716 11.0823 10.0815 46.1404 TIMING: 4701000 CPU: 12253.7, 0.00260876/step Wall: 12253.7, 0.00260876/step, 3.83994 hours remaining, 212.722656 MB of memory in use. ENERGY: 4701000 598.4571 1798.3326 1733.2627 94.9617 -212584.6790 18422.1821 0.0000 0.0000 34596.1024 -155341.3803 300.0353 -189937.4828 -155246.8081 299.3804 -8.8217 20.5758 562630.0405 -0.1310 -0.0200 PRESSURE: 4702000 49.1643 4.72886 -46.651 4.73 -166.508 91.5117 -46.6522 91.5111 204.056 GPRESSURE: 4702000 70.5309 -67.0129 15.0423 51.4227 -117.603 89.0112 -15.1327 101.119 238.478 PRESSAVG: 4702000 -32.0139 -6.23758 15.5959 -6.23754 27.73 -8.09716 15.5959 -8.0971 10.1701 GPRESSAVG: 4702000 -31.8225 -6.44055 16.0116 -6.15116 27.8209 -8.33747 15.7834 -7.97258 10.1515 TIMING: 4702000 CPU: 12256.2, 0.00257445/step Wall: 12256.2, 0.00257445/step, 3.78874 hours remaining, 212.925781 MB of memory in use. ENERGY: 4702000 602.4562 1747.0613 1715.6155 94.5325 -212132.5845 18315.0358 0.0000 0.0000 34311.3227 -155346.5604 297.5656 -189657.8831 -155253.1917 299.0442 28.9041 63.8019 561705.7598 1.9621 2.0500 PRESSURE: 4703000 -19.5577 74.3417 131.869 74.3418 153.944 75.7106 131.868 75.7095 -61.4227 GPRESSURE: 4703000 22.1765 59.4991 64.666 62.4771 238.105 30.0782 11.1517 132.981 -101.028 PRESSAVG: 4703000 2.22752 5.1979 3.67796 5.19788 -2.57168 -9.82444 3.67797 -9.82442 -18.8729 GPRESSAVG: 4703000 2.14156 4.83001 3.47912 5.26823 -2.4916 -9.44979 3.99525 -9.82462 -18.9939 TIMING: 4703000 CPU: 12258.8, 0.00256636/step Wall: 12258.8, 0.00256636/step, 3.77611 hours remaining, 212.925781 MB of memory in use. ENERGY: 4703000 596.6592 1827.7321 1745.8435 88.0358 -212323.7729 18093.4093 0.0000 0.0000 34373.9244 -155598.1686 298.1085 -189972.0930 -155514.1406 299.3007 24.3213 53.0846 560732.9944 -6.4057 -6.4480 PRESSURE: 4704000 -182.839 -29.4744 -132.486 -29.4746 -61.4523 -0.892894 -132.486 -0.892181 -241.814 GPRESSURE: 4704000 -166.198 -11.1721 -65.0522 3.09506 -50.3348 -79.4977 -129.309 33.9736 -184.302 PRESSAVG: 4704000 -18.276 13.4193 58.0238 13.4192 5.76061 -4.17199 58.0238 -4.172 8.05894 GPRESSAVG: 4704000 -18.3663 14.1459 57.9542 13.3617 5.74617 -4.13161 57.6812 -4.42469 8.07218 TIMING: 4704000 CPU: 12261.4, 0.00256131/step Wall: 12261.4, 0.00256131/step, 3.76797 hours remaining, 212.925781 MB of memory in use. ENERGY: 4704000 594.0246 1765.6652 1730.1625 107.3466 -212079.7839 18134.8921 0.0000 0.0000 34579.8876 -155167.8053 299.8947 -189747.6929 -155079.8277 299.4159 -162.0349 -133.6114 561402.0228 -1.4855 -1.5160 LDB: ============= START OF LOAD BALANCING ============== 12265.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12265.4 LDB: =============== DONE WITH MIGRATION ================ 12265.4 LDB: ============= START OF LOAD BALANCING ============== 12265.7 LDB: Largest compute 5841 load 0.023728 is 19.9% of average load 0.119222 LDB: Average compute 0.001338 is 1.1% of average load 0.119222 LDB: TIME 12265.7 LOAD: AVG 0.119222 MAX 0.162714 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.398 MB LDB: TIME 12265.7 LOAD: AVG 0.119222 MAX 0.162714 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.469 MB LDB: TIME 12265.7 LOAD: AVG 0.119222 MAX 0.162714 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.469 MB LDB: ============== END OF LOAD BALANCING =============== 12265.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12265.7 PRESSURE: 4705000 -197.832 -76.574 25.7079 -76.5734 -185.607 29.2201 25.7079 29.2217 -45.1435 GPRESSURE: 4705000 -150.07 17.6292 -60.7362 -48.5473 -101.141 75.865 121.78 142.175 -68.9058 PRESSAVG: 4705000 16.7533 14.6091 -19.1822 14.6091 21.2207 1.18606 -19.1822 1.18606 -32.8571 GPRESSAVG: 4705000 16.6535 14.3918 -19.2742 14.5788 21.1341 1.19595 -18.9916 1.52205 -32.5317 TIMING: 4705000 CPU: 12264, 0.00258621/step Wall: 12264, 0.00258621/step, 3.80389 hours remaining, 212.000000 MB of memory in use. ENERGY: 4705000 595.1295 1756.5920 1745.4612 102.2557 -211971.4606 18009.2933 0.0000 0.0000 34425.4803 -155337.2486 298.5556 -189762.7289 -155239.8811 299.0355 -142.8608 -106.7056 561704.7319 1.7056 1.7520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4705000 WRITING COORDINATES TO DCD FILE MD.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 213.445 128.614 -25.3838 128.615 394.128 -95.7851 -25.3845 -95.7858 234.409 GPRESSURE: 4706000 231.498 83.8681 -46.6334 140.469 391.101 -165.712 21.0503 58.4636 328.461 PRESSAVG: 4706000 13.0749 13.9831 3.29041 13.9831 7.53775 4.14418 3.29044 4.1442 1.9469 GPRESSAVG: 4706000 13.1705 13.478 3.5243 14.1698 7.81695 4.05974 3.43609 4.11844 1.92819 TIMING: 4706000 CPU: 12266.6, 0.00264672/step Wall: 12266.6, 0.00264672/step, 3.89215 hours remaining, 212.328125 MB of memory in use. ENERGY: 4706000 594.0925 1763.9681 1728.9578 99.9653 -212634.5650 18682.4485 0.0000 0.0000 34415.6986 -155349.4343 298.4708 -189765.1329 -155261.8666 299.4330 280.6607 317.0199 560411.5697 7.5198 7.6385 PRESSURE: 4707000 -185.941 24.5608 -26.2382 24.5613 -5.17711 96.4061 -26.2392 96.4059 437.503 GPRESSURE: 4707000 -166.508 35.463 21.1547 10.9442 33.335 154.872 54.9038 77.3701 489.451 PRESSAVG: 4707000 -19.0242 -14.8165 -0.745339 -14.8165 -29.5159 -2.89519 -0.745376 -2.89524 34.3414 GPRESSAVG: 4707000 -19.1324 -14.3425 -0.636358 -14.3379 -29.3829 -2.82653 -1.00876 -2.85566 34.0748 TIMING: 4707000 CPU: 12269.2, 0.0025662/step Wall: 12269.2, 0.0025662/step, 3.77302 hours remaining, 212.328125 MB of memory in use. ENERGY: 4707000 611.9139 1844.2810 1718.9972 100.4108 -212624.7427 18444.7499 0.0000 0.0000 34493.8537 -155410.5362 299.1486 -189904.3899 -155317.6761 298.6196 82.1282 118.7594 562226.4895 -4.7329 -4.8135 PRESSURE: 4708000 -130.353 -85.8386 30.9815 -85.839 75.82 -72.6657 30.9811 -72.6649 -116.874 GPRESSURE: 4708000 -78.6583 -145.804 72.1746 -79.9326 113.882 -100.246 -81.8093 -25.0041 -100.192 PRESSAVG: 4708000 -1.78257 1.30836 0.471074 1.30835 16.2244 19.6508 0.471082 19.6507 -16.2794 GPRESSAVG: 4708000 -1.85616 1.29814 0.190029 1.06057 15.9615 19.7219 0.932411 19.5885 -15.8753 TIMING: 4708000 CPU: 12271.7, 0.0025638/step Wall: 12271.7, 0.0025638/step, 3.76879 hours remaining, 212.328125 MB of memory in use. ENERGY: 4708000 643.7186 1760.7022 1733.8971 105.3576 -212489.3822 18197.5604 0.0000 0.0000 34312.1877 -155735.9586 297.5731 -190048.1463 -155643.3043 298.6909 -57.1356 -21.6561 562675.6709 -0.6125 -0.5900 LDB: ============= START OF LOAD BALANCING ============== 12275.8 LDB: ============== END OF LOAD BALANCING =============== 12275.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12275.8 LDB: ============= START OF LOAD BALANCING ============== 12276 LDB: Largest compute 5841 load 0.023071 is 19.3% of average load 0.119255 LDB: Average compute 0.001344 is 1.1% of average load 0.119255 LDB: TIME 12276 LOAD: AVG 0.119255 MAX 0.161805 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.492 MB LDB: TIME 12276 LOAD: AVG 0.119255 MAX 0.161805 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: TIME 12276 LOAD: AVG 0.119255 MAX 0.161805 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12276 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12276 PRESSURE: 4709000 24.3583 59.7249 37.8248 59.7255 -72.9262 -71.0223 37.8264 -71.022 -7.1507 GPRESSURE: 4709000 32.0961 95.211 43.8163 93.5489 -82.7035 -69.7167 -7.83858 -23.5389 99.1454 PRESSAVG: 4709000 -15.8798 9.68421 25.6176 9.68424 -1.43859 10.9506 25.6175 10.9506 12.7364 GPRESSAVG: 4709000 -15.676 9.59828 25.7981 10.3139 -1.74931 10.6208 25.0992 11.1125 12.8184 TIMING: 4709000 CPU: 12274.3, 0.00258113/step Wall: 12274.3, 0.00258113/step, 3.79354 hours remaining, 211.562500 MB of memory in use. ENERGY: 4709000 601.1108 1852.3177 1727.7698 102.4404 -212797.9827 18400.6327 0.0000 0.0000 34500.3430 -155613.3683 299.2049 -190113.7112 -155520.6799 298.6158 -18.5729 16.1793 561426.2142 -1.5273 -1.5356 WRITING COORDINATES TO DCD FILE MD.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: 4710000 -372.562 -41.4814 -10.7553 -41.482 -67.2025 194.293 -10.7546 194.293 -249.337 GPRESSURE: 4710000 -275.638 -51.9876 -19.6755 -111.111 -77.3272 173.421 -38.219 166.718 -233.606 PRESSAVG: 4710000 17.2754 -3.16703 -29.1618 -3.167 -1.80396 17.613 -29.1618 17.613 -4.87243 GPRESSAVG: 4710000 17.2535 -3.05099 -29.6023 -3.56275 -1.45809 17.6495 -28.5802 16.9643 -5.13591 TIMING: 4710000 CPU: 12276.9, 0.00259732/step Wall: 12276.9, 0.00259732/step, 3.81661 hours remaining, 211.562500 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: 4710000 641.1706 1751.3021 1738.4350 100.4891 -212179.5140 18017.2849 0.0000 0.0000 34505.3689 -155425.4635 299.2485 -189930.8324 -155328.5152 298.7569 -229.7002 -195.5236 560741.8223 3.5330 3.5532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4710000 PRESSURE: 4711000 19.1303 167.237 -65.8187 167.237 -102.297 17.2985 -65.818 17.2989 -45.0355 GPRESSURE: 4711000 50.6763 181.07 -32.9113 82.5641 -50.0197 8.52892 -92.0334 97.7579 -40.6929 PRESSAVG: 4711000 21.4723 -6.8898 -12.7588 -6.8898 -12.909 -14.1733 -12.7587 -14.1733 -10.9176 GPRESSAVG: 4711000 22.0863 -7.37391 -12.5332 -7.06916 -12.8852 -14.1394 -12.8899 -14.2065 -11.5593 TIMING: 4711000 CPU: 12279.5, 0.00258327/step Wall: 12279.5, 0.00258327/step, 3.79525 hours remaining, 211.562500 MB of memory in use. ENERGY: 4711000 622.5172 1806.7677 1704.6755 105.3585 -212519.6647 18160.9755 0.0000 0.0000 34660.4706 -155458.8997 300.5936 -190119.3704 -155375.6214 299.1615 -42.7342 -13.3454 561150.5640 -0.7848 -0.7861 PRESSURE: 4712000 -214.285 -56.2834 -238.06 -56.2837 -166.294 -10.6252 -238.06 -10.6254 -221.228 GPRESSURE: 4712000 -192.33 9.33463 -224.681 -157.718 -158.9 75.4511 -363.917 -36.5074 -143.956 PRESSAVG: 4712000 20.3087 4.08659 -4.54271 4.08657 7.65402 -9.89816 -4.5427 -9.89819 -12.9501 GPRESSAVG: 4712000 19.9647 4.38153 -4.71068 4.11867 7.64893 -9.86793 -3.83349 -9.99448 -12.7316 TIMING: 4712000 CPU: 12282.1, 0.00257665/step Wall: 12282.1, 0.00257665/step, 3.78482 hours remaining, 211.562500 MB of memory in use. ENERGY: 4712000 609.5737 1827.7021 1724.2672 96.0790 -211999.0254 18075.6076 0.0000 0.0000 34669.6540 -154996.1418 300.6732 -189665.7957 -154907.8387 300.0456 -200.6022 -165.0622 563031.3385 5.0042 4.9607 LDB: ============= START OF LOAD BALANCING ============== 12286.1 LDB: ============== END OF LOAD BALANCING =============== 12286.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12286.1 LDB: ============= START OF LOAD BALANCING ============== 12286.4 LDB: Largest compute 5841 load 0.022112 is 18.5% of average load 0.119361 LDB: Average compute 0.001343 is 1.1% of average load 0.119361 LDB: TIME 12286.4 LOAD: AVG 0.119361 MAX 0.161824 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.059 MB LDB: TIME 12286.4 LOAD: AVG 0.119361 MAX 0.161824 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.062 MB LDB: TIME 12286.4 LOAD: AVG 0.119361 MAX 0.161824 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.062 MB LDB: ============== END OF LOAD BALANCING =============== 12286.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12286.4 PRESSURE: 4713000 86.0428 -29.6382 -103.503 -29.6381 -399.659 34.4074 -103.502 34.4078 246.097 GPRESSURE: 4713000 89.8002 -76.5606 -59.024 -60.0042 -348.953 25.5854 -92.8453 120.722 286.941 PRESSAVG: 4713000 -22.554 -5.07456 -14.3673 -5.07459 -6.65751 -9.04181 -14.3673 -9.04181 6.06616 GPRESSAVG: 4713000 -22.5382 -5.011 -13.8772 -5.23787 -6.39446 -8.42547 -14.6635 -9.16976 5.79749 TIMING: 4713000 CPU: 12284.7, 0.00257912/step Wall: 12284.7, 0.00257912/step, 3.78773 hours remaining, 212.601562 MB of memory in use. ENERGY: 4713000 613.5151 1814.8065 1731.2157 93.9737 -212410.3373 18293.5131 0.0000 0.0000 34571.4942 -155291.8191 299.8219 -189863.3133 -155207.9058 300.0382 -22.5065 9.2628 562239.7948 -7.7151 -7.7117 PRESSURE: 4714000 -92.3618 105.773 116.08 105.773 -102.374 -133.871 116.081 -133.871 -6.67405 GPRESSURE: 4714000 -67.2048 101.9 100.479 62.7096 -42.6034 -151.272 123.149 -113.617 19.4033 PRESSAVG: 4714000 -5.35808 -29.3601 0.620817 -29.3601 16.6265 -15.1209 0.620859 -15.1209 -2.91525 GPRESSAVG: 4714000 -5.24165 -29.5255 0.484712 -29.1914 16.5422 -15.8619 0.709403 -14.6165 -2.92051 TIMING: 4714000 CPU: 12287.2, 0.00257818/step Wall: 12287.2, 0.00257818/step, 3.78562 hours remaining, 212.601562 MB of memory in use. ENERGY: 4714000 621.3659 1772.6735 1747.4859 84.0445 -212336.3792 18327.7505 0.0000 0.0000 34489.0700 -155293.9889 299.1071 -189783.0589 -155202.6181 299.0612 -67.1368 -30.1350 562090.6300 2.7844 2.7933 PRESSURE: 4715000 -178.794 63.4527 -83.008 63.4535 108.466 74.9866 -83.0072 74.9864 -69.9187 GPRESSURE: 4715000 -177.811 -21.1994 -35.8653 106.569 124.163 -20.8519 -99.6274 51.2946 -2.53611 PRESSAVG: 4715000 -10.7662 -35.1786 8.16994 -35.1786 23.0659 4.3829 8.16996 4.38296 -0.955554 GPRESSAVG: 4715000 -10.7579 -34.973 8.33662 -34.9762 22.9345 4.61576 8.14561 4.21243 -1.07581 TIMING: 4715000 CPU: 12289.8, 0.00256863/step Wall: 12289.8, 0.00256863/step, 3.77089 hours remaining, 212.601562 MB of memory in use. ENERGY: 4715000 627.1303 1738.2173 1733.0086 100.1209 -212050.3614 18136.2335 0.0000 0.0000 34451.5669 -155264.0837 298.7819 -189715.6507 -155169.7747 298.7581 -46.7489 -18.7283 561558.5978 3.7814 3.7002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4715000 WRITING COORDINATES TO DCD FILE MD.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 -134.983 17.0092 52.6023 17.0082 -162.935 73.0179 52.6014 73.017 -223.618 GPRESSURE: 4716000 -75.9536 -19.4217 34.9794 53.7034 -141.743 54.5958 74.2792 80.7205 -210.968 PRESSAVG: 4716000 -21.279 -15.2747 -8.19972 -15.2747 -14.227 -28.7787 -8.19972 -28.7787 32.1157 GPRESSAVG: 4716000 -21.3622 -14.8792 -8.18478 -15.5765 -14.2525 -28.5122 -8.23457 -28.6059 32.1335 TIMING: 4716000 CPU: 12292.7, 0.0028806/step Wall: 12292.7, 0.0028806/step, 4.22808 hours remaining, 212.601562 MB of memory in use. ENERGY: 4716000 584.4855 1761.1720 1727.6792 103.6859 -212083.7514 18034.4996 0.0000 0.0000 34534.4700 -155337.7590 299.5008 -189872.2290 -155240.2730 299.5728 -173.8451 -142.8884 562387.0646 -1.1301 -1.1604 LDB: ============= START OF LOAD BALANCING ============== 12296.7 LDB: ============== END OF LOAD BALANCING =============== 12296.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12296.7 LDB: ============= START OF LOAD BALANCING ============== 12297 LDB: Largest compute 5841 load 0.021462 is 18.0% of average load 0.119243 LDB: Average compute 0.001334 is 1.1% of average load 0.119243 LDB: TIME 12297 LOAD: AVG 0.119243 MAX 0.163204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.031 MB LDB: TIME 12297 LOAD: AVG 0.119243 MAX 0.163204 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: TIME 12297 LOAD: AVG 0.119243 MAX 0.163204 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12297 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12297 PRESSURE: 4717000 294.925 129.461 89.9977 129.462 32.4198 -59.8528 89.9984 -59.8529 77.6372 GPRESSURE: 4717000 326.048 90.2643 136.362 89.805 -0.815445 33.0892 -23.1973 -146.054 190.19 PRESSAVG: 4717000 4.82741 -24.4233 18.0093 -24.4233 -27.3084 -29.2865 18.0094 -29.2865 17.751 GPRESSAVG: 4717000 5.0363 -24.905 18.1763 -23.9939 -27.4028 -29.9408 18.3636 -29.3231 17.5862 TIMING: 4717000 CPU: 12295.3, 0.00258192/step Wall: 12295.3, 0.00258192/step, 3.78897 hours remaining, 212.343750 MB of memory in use. ENERGY: 4717000 591.9543 1776.2771 1726.4554 101.6627 -212182.0517 18261.2804 0.0000 0.0000 34747.7736 -154976.6483 301.3507 -189724.4219 -154876.8983 299.6596 134.9939 171.8078 562153.6389 -1.5767 -1.5934 PRESSURE: 4718000 339.032 -7.67269 -33.9098 -7.67128 226.714 52.1696 -33.9093 52.1694 58.5185 GPRESSURE: 4718000 383.488 4.83726 23.0243 -9.91956 267.108 159.035 -55.1348 -0.618035 68.8452 PRESSAVG: 4718000 -0.260284 -11.581 -20.2913 -11.581 -17.8953 15.5225 -20.2913 15.5225 28.7234 GPRESSAVG: 4718000 -0.320028 -11.9024 -19.9847 -11.4661 -18.0645 15.6486 -20.6284 15.4472 28.9769 TIMING: 4718000 CPU: 12297.8, 0.00256938/step Wall: 12297.8, 0.00256938/step, 3.76985 hours remaining, 212.343750 MB of memory in use. ENERGY: 4718000 616.9169 1732.5999 1728.3155 98.9986 -212820.6828 18699.2482 0.0000 0.0000 34550.0300 -155394.5737 299.6358 -189944.6037 -155308.8746 299.8449 208.0880 239.8136 561125.9333 3.5226 3.5308 PRESSURE: 4719000 -120.56 -71.9359 22.3245 -71.9372 -5.1836 106.05 22.3253 106.05 -246.169 GPRESSURE: 4719000 -93.8209 -84.4723 60.9088 -73.7265 60.0991 138.601 39.1484 109.484 -239.168 PRESSAVG: 4719000 9.40758 3.86908 -34.3335 3.8691 12.3773 34.8466 -34.3335 34.8466 -8.64191 GPRESSAVG: 4719000 9.44382 3.88606 -34.5407 3.62514 12.5519 34.8561 -34.2623 34.6686 -8.93836 TIMING: 4719000 CPU: 12300.4, 0.00255956/step Wall: 12300.4, 0.00255956/step, 3.75473 hours remaining, 212.343750 MB of memory in use. ENERGY: 4719000 600.8244 1746.3467 1719.6305 107.4224 -212162.8659 18205.8765 0.0000 0.0000 34222.0860 -155560.6794 296.7917 -189782.7654 -155468.6207 299.1839 -123.9709 -90.9631 563167.4673 4.3810 4.3525 PRESSURE: 4720000 -135.237 90.9863 45.7013 90.986 -135.113 24.4264 45.7009 24.4238 16.9854 GPRESSURE: 4720000 -102.134 21.4449 95.2914 76.2564 -72.6089 34.9393 19.4882 56.8463 22.3285 PRESSAVG: 4720000 18.5534 -34.5188 -0.549677 -34.5187 -26.3462 -42.8154 -0.549676 -42.8155 22.4164 GPRESSAVG: 4720000 18.6667 -34.0561 0.0972372 -34.6219 -26.5774 -42.9773 -0.897683 -42.8393 22.4886 TIMING: 4720000 CPU: 12303, 0.00255981/step Wall: 12303, 0.00255981/step, 3.75439 hours remaining, 212.343750 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: 4720000 597.8435 1760.0416 1693.8524 87.1194 -212289.7530 18082.3922 0.0000 0.0000 34494.2827 -155574.2212 299.1523 -190068.5039 -155477.5955 298.5243 -84.4551 -50.8047 560930.4481 4.8746 4.8593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4720000 WRITING COORDINATES TO DCD FILE MD.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 ============== 12307.1 LDB: ============== END OF LOAD BALANCING =============== 12307.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12307.1 LDB: ============= START OF LOAD BALANCING ============== 12307.3 LDB: Largest compute 5839 load 0.021603 is 18.1% of average load 0.119334 LDB: Average compute 0.001339 is 1.1% of average load 0.119334 LDB: TIME 12307.3 LOAD: AVG 0.119334 MAX 0.162185 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 12307.3 LOAD: AVG 0.119334 MAX 0.162185 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: TIME 12307.3 LOAD: AVG 0.119334 MAX 0.162185 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12307.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12307.3 PRESSURE: 4721000 -208.065 -28.7095 -35.2285 -28.7085 -315.533 -56.3079 -35.2279 -56.3077 -142.667 GPRESSURE: 4721000 -116.103 -18.9139 -64.9682 -66.4978 -335.356 -24.7032 12.4216 -130.492 -107.907 PRESSAVG: 4721000 -20.882 -14.79 -3.08297 -14.79 17.2892 -3.51186 -3.08298 -3.51184 13.8382 GPRESSAVG: 4721000 -20.7528 -14.8777 -2.99499 -14.5395 17.3879 -3.4958 -2.99896 -3.49554 13.7398 TIMING: 4721000 CPU: 12305.6, 0.00265846/step Wall: 12305.6, 0.00265846/step, 3.89834 hours remaining, 211.316406 MB of memory in use. ENERGY: 4721000 570.2672 1810.6032 1732.6964 96.7587 -212109.7168 17904.8922 0.0000 0.0000 34353.4522 -155641.0468 297.9310 -189994.4990 -155546.9246 298.3654 -222.0885 -186.4551 563946.7277 3.4151 3.4583 PRESSURE: 4722000 -66.2485 102.138 134.373 102.138 -63.8577 -68.3397 134.373 -68.339 -58.995 GPRESSURE: 4722000 -4.58515 45.2902 101.175 89.9362 -52.9552 -44.0978 109.804 17.0249 -25.9816 PRESSAVG: 4722000 -6.07637 -32.7494 -5.69145 -32.7494 27.8441 -35.8786 -5.69145 -35.8786 -6.81786 GPRESSAVG: 4722000 -6.14512 -32.9038 -5.87845 -33.143 28.1198 -36.2914 -5.48542 -35.7618 -6.81327 TIMING: 4722000 CPU: 12308.2, 0.00256299/step Wall: 12308.2, 0.00256299/step, 3.75763 hours remaining, 211.460938 MB of memory in use. ENERGY: 4722000 573.7083 1784.7784 1735.3907 96.6109 -212487.5778 18321.7717 0.0000 0.0000 34282.2393 -155693.0784 297.3134 -189975.3177 -155603.0232 298.2218 -63.0337 -27.8407 562845.5909 4.9833 5.0538 PRESSURE: 4723000 -273.896 101.205 -71.7459 101.205 -59.8022 136.458 -71.7459 136.458 -12.2003 GPRESSURE: 4723000 -251.735 165.636 -38.7839 53.0718 -9.32993 40.826 -52.138 109.166 11.9341 PRESSAVG: 4723000 6.32016 20.5962 9.77834 20.5962 -31.3033 -3.79673 9.77832 -3.79671 19.1031 GPRESSAVG: 4723000 6.12128 20.721 9.94176 20.6156 -31.3815 -3.6072 9.83256 -3.99176 19.1993 TIMING: 4723000 CPU: 12310.7, 0.00256209/step Wall: 12310.7, 0.00256209/step, 3.7556 hours remaining, 211.460938 MB of memory in use. ENERGY: 4723000 610.4990 1783.4988 1717.9573 95.4252 -212529.3834 18200.0824 0.0000 0.0000 34491.1366 -155630.7840 299.1250 -190121.9206 -155531.4517 298.2567 -115.2996 -83.0434 561100.7987 -1.9600 -2.0203 PRESSURE: 4724000 14.8855 7.26691 64.8459 7.26647 -108.932 134.108 64.8454 134.107 -93.1443 GPRESSURE: 4724000 17.0767 -10.5457 -32.3835 -25.2652 -73.0441 75.1896 149.174 74.4952 -28.8754 PRESSAVG: 4724000 -35.3439 -4.29327 5.52537 -4.29327 1.51202 27.9592 5.52539 27.9592 23.4113 GPRESSAVG: 4724000 -35.5561 -4.80743 5.25616 -4.21105 1.40489 28.2732 5.68013 28.018 23.5036 TIMING: 4724000 CPU: 12313.3, 0.00256551/step Wall: 12313.3, 0.00256551/step, 3.7599 hours remaining, 211.460938 MB of memory in use. ENERGY: 4724000 611.5208 1765.6015 1734.0607 96.1652 -212833.8846 18393.7829 0.0000 0.0000 34612.7566 -155619.9968 300.1798 -190232.7534 -155523.4686 298.6789 -62.3970 -28.2810 560423.2583 -3.4735 -3.5492 LDB: ============= START OF LOAD BALANCING ============== 12317.3 LDB: ============== END OF LOAD BALANCING =============== 12317.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12317.3 LDB: ============= START OF LOAD BALANCING ============== 12317.6 LDB: Largest compute 5841 load 0.022255 is 18.7% of average load 0.119310 LDB: Average compute 0.001341 is 1.1% of average load 0.119310 LDB: TIME 12317.6 LOAD: AVG 0.11931 MAX 0.160189 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 12317.6 LOAD: AVG 0.11931 MAX 0.160189 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: TIME 12317.6 LOAD: AVG 0.11931 MAX 0.160189 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: ============== END OF LOAD BALANCING =============== 12317.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12317.6 PRESSURE: 4725000 34.6148 45.9685 160.425 45.9679 68.8177 -50.254 160.424 -50.2544 -27.3753 GPRESSURE: 4725000 105.486 91.1373 247.801 -7.35933 82.1821 -36.9832 152.114 -7.85106 2.16018 PRESSAVG: 4725000 4.60373 11.5649 -11.4668 11.5649 -2.5363 -25.4074 -11.4668 -25.4074 16.8108 GPRESSAVG: 4725000 4.68989 11.8932 -11.3827 11.344 -2.43577 -25.7591 -11.6559 -25.2433 16.6874 TIMING: 4725000 CPU: 12315.9, 0.00258184/step Wall: 12315.9, 0.00258184/step, 3.78312 hours remaining, 210.234375 MB of memory in use. ENERGY: 4725000 608.0305 1784.1487 1735.8074 100.2967 -212435.8796 18261.4328 0.0000 0.0000 34387.3184 -155558.8451 298.2247 -189946.1636 -155465.8113 298.5417 25.3524 63.2760 560464.5449 6.2927 6.3138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4725000 WRITING COORDINATES TO DCD FILE MD.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 -72.9037 88.346 -167.53 88.3464 -306.989 228.593 -167.53 228.593 -15.7734 GPRESSURE: 4726000 24.6699 102.184 -201.267 153.611 -308.914 302.565 -133.756 220.125 -12.5444 PRESSAVG: 4726000 -22.6711 -15.979 29.7123 -15.979 0.608659 13.4278 29.7123 13.4278 36.3809 GPRESSAVG: 4726000 -22.5663 -16.4052 29.9599 -15.8057 0.603672 13.5836 29.561 13.3467 36.2723 TIMING: 4726000 CPU: 12319.2, 0.003269/step Wall: 12319.2, 0.003269/step, 4.78908 hours remaining, 210.234375 MB of memory in use. ENERGY: 4726000 591.7608 1793.4958 1738.9547 99.0653 -212363.8873 18063.2121 0.0000 0.0000 34577.8697 -155499.5289 299.8772 -190077.3985 -155406.9986 298.9205 -131.8886 -98.9294 560875.0099 4.7728 4.7699 PRESSURE: 4727000 -169.409 64.8565 -3.11415 64.8567 -1.77019 -85.6751 -3.11534 -85.6736 336.716 GPRESSURE: 4727000 -98.8554 94.5012 2.87763 19.6626 39.3076 -120.247 -56.6126 -65.705 332.888 PRESSAVG: 4727000 -29.7925 -19.4076 -2.386 -19.4076 -6.40763 0.322984 -2.38599 0.323046 48.0512 GPRESSAVG: 4727000 -29.7353 -19.1301 -3.01292 -19.754 -6.64291 0.309782 -1.89857 0.0554917 48.0108 TIMING: 4727000 CPU: 12321.7, 0.00257495/step Wall: 12321.7, 0.00257495/step, 3.77158 hours remaining, 210.234375 MB of memory in use. ENERGY: 4727000 624.1103 1810.9301 1740.1586 115.5773 -212657.1356 18301.1270 0.0000 0.0000 34489.7794 -155575.4529 299.1133 -190065.2322 -155481.9670 298.4517 55.1790 91.1133 560867.9317 3.9504 3.8776 PRESSURE: 4728000 -216.808 38.1426 332.999 38.1428 -94.1356 -32.5751 332.999 -32.5744 -109.399 GPRESSURE: 4728000 -174.957 42.8706 261.033 -0.551526 -51.8632 -74.5296 347.475 24.7546 -94.5265 PRESSAVG: 4728000 17.5666 19.9386 -15.4531 19.9387 -37.45 -22.9063 -15.4531 -22.9063 25.9 GPRESSAVG: 4728000 17.3696 19.9559 -14.9472 19.8869 -37.4444 -23.0327 -15.9231 -22.8111 26.3124 TIMING: 4728000 CPU: 12324.3, 0.00257286/step Wall: 12324.3, 0.00257286/step, 3.76781 hours remaining, 210.234375 MB of memory in use. ENERGY: 4728000 586.1859 1759.6885 1756.5776 95.6485 -211942.7110 17977.5698 0.0000 0.0000 34508.1330 -155258.9078 299.2724 -189767.0407 -155160.5710 299.5207 -140.1143 -107.1155 562454.0102 2.0055 2.0792 LDB: ============= START OF LOAD BALANCING ============== 12328.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12328.3 LDB: =============== DONE WITH MIGRATION ================ 12328.3 LDB: ============= START OF LOAD BALANCING ============== 12328.6 LDB: Largest compute 5841 load 0.023358 is 19.6% of average load 0.119313 LDB: Average compute 0.001336 is 1.1% of average load 0.119313 LDB: TIME 12328.6 LOAD: AVG 0.119313 MAX 0.165321 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 12328.6 LOAD: AVG 0.119313 MAX 0.165321 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 12328.6 LOAD: AVG 0.119313 MAX 0.165321 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: ============== END OF LOAD BALANCING =============== 12328.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12328.6 PRESSURE: 4729000 -11.5581 -37.8005 -5.06999 -37.8001 -203.846 -13.5281 -5.06894 -13.5272 45.1003 GPRESSURE: 4729000 17.5625 -13.1462 59.6285 -39.0037 -180.895 -77.6732 -41.8893 4.22253 89.1786 PRESSAVG: 4729000 -16.6325 5.28565 2.94414 5.28565 0.541036 -20.2916 2.94415 -20.2916 23.3251 GPRESSAVG: 4729000 -16.8805 5.31434 2.53912 5.29328 0.605298 -20.0885 3.40046 -20.2475 23.3099 TIMING: 4729000 CPU: 12326.9, 0.00258972/step Wall: 12326.9, 0.00258972/step, 3.79178 hours remaining, 211.515625 MB of memory in use. ENERGY: 4729000 612.3905 1764.2541 1724.6032 97.3525 -211870.1216 18067.8649 0.0000 0.0000 34556.5507 -155047.1056 299.6923 -189603.6564 -154946.8819 300.0114 -56.7678 -24.7181 562440.0217 2.4112 2.3449 PRESSURE: 4730000 -359.419 139.861 -2.28438 139.859 360.979 120.676 -2.28411 120.675 -97.5538 GPRESSURE: 4730000 -244.12 150.947 43.3964 200.67 333.936 123.508 -78.3796 98.4801 -73.3853 PRESSAVG: 4730000 -46.2334 11.2795 4.35924 11.2795 27.5902 -14.181 4.35925 -14.181 15.9546 GPRESSAVG: 4730000 -46.1164 10.8663 4.62661 12.121 27.7931 -14.5881 3.99175 -13.9992 15.73 TIMING: 4730000 CPU: 12329.5, 0.00257897/step Wall: 12329.5, 0.00257897/step, 3.77533 hours remaining, 211.515625 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: 4730000 598.6718 1758.7424 1761.3805 112.5959 -212131.7541 18084.9573 0.0000 0.0000 34300.1572 -155515.2490 297.4688 -189815.4062 -155424.0216 299.5098 -31.9982 5.4769 560008.1365 -0.8962 -0.8644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4730000 WRITING COORDINATES TO DCD FILE MD.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 -20.6988 204.181 81.2917 204.183 -147.068 -25.5707 81.292 -25.5698 -177.63 GPRESSURE: 4731000 -7.73205 73.3402 103.246 261.836 -99.4492 -9.75209 111.226 -78.4009 -147.072 PRESSAVG: 4731000 -15.0002 33.9191 -14.9413 33.9191 4.41223 -7.06972 -14.9413 -7.0697 23.0107 GPRESSAVG: 4731000 -15.184 34.1489 -15.4129 33.4651 4.40625 -6.48114 -14.8399 -7.58317 23.2377 TIMING: 4731000 CPU: 12332.1, 0.00258874/step Wall: 12332.1, 0.00258874/step, 3.78891 hours remaining, 211.515625 MB of memory in use. ENERGY: 4731000 581.9167 1804.6760 1718.1189 107.5205 -212064.9571 18046.6235 0.0000 0.0000 34434.8887 -155371.2128 298.6372 -189806.1015 -155278.7465 299.0481 -115.1323 -84.7511 561810.1268 4.1409 4.1533 PRESSURE: 4732000 -301.48 -58.5425 -28.2074 -58.543 -212.102 -76.1711 -28.2079 -76.1709 94.7521 GPRESSURE: 4732000 -309.455 3.37196 -7.54758 -24.0696 -130.375 -9.85503 76.7385 -76.6589 112.908 PRESSAVG: 4732000 -42.6815 -13.81 4.17284 -13.81 9.8366 34.1838 4.17284 34.1838 37.798 GPRESSAVG: 4732000 -42.4506 -13.7392 4.2355 -13.8655 9.89168 33.9679 4.20898 34.9295 37.5513 TIMING: 4732000 CPU: 12334.6, 0.00257703/step Wall: 12334.6, 0.00257703/step, 3.77106 hours remaining, 211.515625 MB of memory in use. ENERGY: 4732000 640.0466 1819.4618 1730.7783 107.5000 -211976.3865 17864.3823 0.0000 0.0000 34628.6943 -155185.5232 300.3180 -189814.2175 -155085.4511 299.6203 -139.6098 -108.9739 561206.2611 1.6510 1.6641 LDB: ============= START OF LOAD BALANCING ============== 12338.7 LDB: ============== END OF LOAD BALANCING =============== 12338.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12338.7 LDB: ============= START OF LOAD BALANCING ============== 12338.9 LDB: Largest compute 5840 load 0.022995 is 19.3% of average load 0.119256 LDB: Average compute 0.001331 is 1.1% of average load 0.119256 LDB: TIME 12338.9 LOAD: AVG 0.119256 MAX 0.165782 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.059 MB LDB: TIME 12338.9 LOAD: AVG 0.119256 MAX 0.165782 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: TIME 12338.9 LOAD: AVG 0.119256 MAX 0.165782 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12338.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12338.9 PRESSURE: 4733000 -57.2583 135.097 -61.4937 135.097 -328.549 -7.79408 -61.4936 -7.79452 -104.015 GPRESSURE: 4733000 -65.9813 104.521 -76.5048 179.647 -287.54 9.8906 48.3926 45.5789 -30.1266 PRESSAVG: 4733000 21.7875 17.2928 -6.25326 17.2928 -5.31199 18.5763 -6.25325 18.5762 12.1253 GPRESSAVG: 4733000 21.6884 17.392 -5.97341 17.0897 -4.84367 18.5854 -6.60273 18.1799 11.9217 TIMING: 4733000 CPU: 12337.2, 0.00258523/step Wall: 12337.2, 0.00258523/step, 3.78234 hours remaining, 211.257812 MB of memory in use. ENERGY: 4733000 633.3190 1801.9946 1737.4339 112.4271 -211845.2653 17965.7674 0.0000 0.0000 34633.1549 -154961.1684 300.3567 -189594.3233 -154860.6718 300.3047 -163.2743 -127.8825 562114.4475 9.5336 9.5888 PRESSURE: 4734000 107.683 25.2178 42.1077 25.2167 -108.262 69.3426 42.1087 69.3421 264.274 GPRESSURE: 4734000 131.456 -85.165 108.485 79.1367 -82.9409 52.1072 56.3555 91.5018 322.436 PRESSAVG: 4734000 38.8996 -9.64615 3.796 -9.64615 -24.3901 -9.76186 3.79595 -9.76185 -23.6624 GPRESSAVG: 4734000 39.1626 -10.3667 3.75356 -9.33834 -24.6495 -9.87409 3.97581 -10.0089 -23.4713 TIMING: 4734000 CPU: 12339.8, 0.00255759/step Wall: 12339.8, 0.00255759/step, 3.74119 hours remaining, 211.257812 MB of memory in use. ENERGY: 4734000 580.7506 1806.7788 1761.0654 91.0696 -212139.9620 18345.4915 0.0000 0.0000 34675.8952 -154878.9109 300.7273 -189554.8060 -154790.2241 300.1116 87.8985 123.6504 562105.6656 -3.0510 -2.9861 WRITING COORDINATES TO DCD FILE MD.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: 4735000 -270.208 -8.32387 -75.7293 -8.32349 -22.5788 -168.207 -75.7289 -168.207 29.1241 GPRESSURE: 4735000 -250.855 -51.8281 -15.2508 29.28 25.9838 -113.438 -113.054 -171.039 64.0181 PRESSAVG: 4735000 -7.36422 13.9755 3.34652 13.9755 -11.515 7.69576 3.34651 7.69576 31.8618 GPRESSAVG: 4735000 -7.33605 14.1092 3.07526 13.9577 -11.5916 7.82314 3.44512 8.39458 31.8237 TIMING: 4735000 CPU: 12342.5, 0.00274493/step Wall: 12342.5, 0.00274493/step, 4.01446 hours remaining, 211.257812 MB of memory in use. ENERGY: 4735000 599.3458 1815.8400 1726.7972 96.1735 -212206.9259 18176.3080 0.0000 0.0000 34701.3844 -155091.0770 300.9484 -189792.4614 -154991.9705 300.5224 -87.8874 -53.6176 562167.8162 4.3275 4.2987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4735000 PRESSURE: 4736000 87.7105 215.461 -39.5902 215.461 -190.718 -47.5034 -39.5901 -47.5043 181.23 GPRESSURE: 4736000 102.946 165.261 41.3129 187.896 -110.649 -55.9855 -135.672 -24.2422 192.473 PRESSAVG: 4736000 -32.3227 50.0309 -4.24923 50.0309 23.4921 23.9965 -4.24924 23.9965 24.0073 GPRESSAVG: 4736000 -32.6836 50.3507 -3.93516 49.7752 23.5933 24.2049 -4.5836 23.1685 24.1902 TIMING: 4736000 CPU: 12345.1, 0.00256545/step Wall: 12345.1, 0.00256545/step, 3.75125 hours remaining, 211.257812 MB of memory in use. ENERGY: 4736000 551.1333 1780.8074 1722.7238 97.1729 -212221.1482 18366.7073 0.0000 0.0000 34361.3716 -155341.2318 297.9996 -189702.6034 -155246.9499 299.3497 26.0742 61.5902 562395.6908 5.0589 5.0333 LDB: ============= START OF LOAD BALANCING ============== 12349.1 LDB: ============== END OF LOAD BALANCING =============== 12349.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12349.1 LDB: ============= START OF LOAD BALANCING ============== 12349.4 LDB: Largest compute 5841 load 0.023074 is 19.3% of average load 0.119371 LDB: Average compute 0.001335 is 1.1% of average load 0.119371 LDB: TIME 12349.4 LOAD: AVG 0.119371 MAX 0.163758 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 12349.4 LOAD: AVG 0.119371 MAX 0.163758 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 12349.4 LOAD: AVG 0.119371 MAX 0.163758 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: ============== END OF LOAD BALANCING =============== 12349.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12349.4 PRESSURE: 4737000 243.278 -41.8807 -33.5776 -41.8804 101.26 -95.489 -33.5782 -95.4887 -93.4021 GPRESSURE: 4737000 266.493 33.4622 -99.4958 -98.8244 118.151 -122.938 136.04 -34.7105 -34.9093 PRESSAVG: 4737000 22.7847 9.19243 3.41662 9.19245 -21.1232 20.6354 3.41659 20.6355 3.5429 GPRESSAVG: 4737000 22.8918 9.41798 3.20851 9.44683 -21.0101 20.7105 3.32363 20.6418 3.45276 TIMING: 4737000 CPU: 12347.7, 0.00258421/step Wall: 12347.7, 0.00258421/step, 3.77796 hours remaining, 211.113281 MB of memory in use. ENERGY: 4737000 621.0809 1760.1772 1749.9061 99.2761 -212579.2418 18531.3256 0.0000 0.0000 34134.4614 -155683.0145 296.0318 -189817.4759 -155589.6155 298.3610 83.7121 116.5782 561782.2771 1.7348 1.7782 PRESSURE: 4738000 -86.3541 187.844 -194.076 187.845 -89.0979 -49.3264 -194.074 -49.3278 28.7946 GPRESSURE: 4738000 -36.214 94.098 -217.718 222.959 -67.515 13.8866 -220.175 -60.8236 55.5126 PRESSAVG: 4738000 21.1855 -0.304321 -29.3255 -0.304341 -16.2111 11.4985 -29.3255 11.4985 -0.373922 GPRESSAVG: 4738000 21.265 -0.964342 -28.7429 -0.308668 -16.4828 11.2026 -29.327 11.7587 -0.361045 TIMING: 4738000 CPU: 12350.2, 0.00256074/step Wall: 12350.2, 0.00256074/step, 3.74294 hours remaining, 211.113281 MB of memory in use. ENERGY: 4738000 560.4125 1732.9360 1750.8643 103.5811 -212958.9572 18438.5861 0.0000 0.0000 34619.5051 -155753.0721 300.2383 -190372.5772 -155659.1530 298.1828 -48.8858 -16.0722 561568.5826 1.5335 1.4737 PRESSURE: 4739000 -314.297 133.741 -69.8065 133.741 -112.202 -88.5086 -69.8066 -88.5093 141.179 GPRESSURE: 4739000 -207.938 115.706 -48.474 136.53 -134.358 -133.613 -58.692 -59.8951 160.926 PRESSAVG: 4739000 -47.8601 40.4095 -12.3443 40.4095 13.2733 -1.23877 -12.3443 -1.23877 39.6203 GPRESSAVG: 4739000 -47.8102 40.6661 -12.3636 39.928 13.6064 -1.17126 -12.3288 -1.16949 39.3971 TIMING: 4739000 CPU: 12352.8, 0.00256319/step Wall: 12352.8, 0.00256319/step, 3.74582 hours remaining, 211.113281 MB of memory in use. ENERGY: 4739000 575.8742 1755.6460 1743.5335 96.5154 -212432.0153 18294.8629 0.0000 0.0000 34398.3695 -155567.2137 298.3205 -189965.5832 -155465.2190 298.3621 -95.1069 -60.4568 562618.2669 1.6778 1.7311 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4740000 WRITING COORDINATES TO RESTART FILE AT STEP 4740000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4740000 288.115 93.51 38.5852 93.5094 46.6354 127.535 38.5866 127.536 100.203 GPRESSURE: 4740000 318.727 56.4159 38.3117 138.764 97.1767 68.6471 27.3913 97.5799 112.395 PRESSAVG: 4740000 19.2052 -2.06205 25.0782 -2.06202 -7.75025 25.4461 25.0782 25.4461 -0.702042 GPRESSAVG: 4740000 19.1511 -2.25214 24.7253 -1.59996 -7.70306 25.4357 25.0816 25.5163 -0.713521 TIMING: 4740000 CPU: 12355.4, 0.00258188/step Wall: 12355.4, 0.00258188/step, 3.77241 hours remaining, 211.238281 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: 4740000 557.7346 1776.3434 1756.9320 106.6379 -212248.3268 18278.6491 0.0000 0.0000 34482.2396 -155289.7901 299.0479 -189772.0298 -155200.4750 298.8233 144.9845 176.0994 560246.5344 3.5843 3.5782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4740000 WRITING VELOCITIES TO RESTART FILE AT STEP 4740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12359.4 LDB: ============== END OF LOAD BALANCING =============== 12359.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12359.4 LDB: ============= START OF LOAD BALANCING ============== 12359.7 LDB: Largest compute 5840 load 0.022075 is 18.5% of average load 0.119370 LDB: Average compute 0.001339 is 1.1% of average load 0.119370 LDB: TIME 12359.7 LOAD: AVG 0.11937 MAX 0.164945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 12359.7 LOAD: AVG 0.11937 MAX 0.164945 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: TIME 12359.7 LOAD: AVG 0.11937 MAX 0.164945 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12359.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12359.7 PRESSURE: 4741000 -18.6698 -34.817 -43.5023 -34.8183 112.526 41.4099 -43.5013 41.4086 28.19 GPRESSURE: 4741000 28.0079 -66.9072 -76.6029 -25.9834 72.9049 30.2521 -115.168 59.2938 136.315 PRESSAVG: 4741000 2.18939 -0.0440206 -1.31681 -0.0440417 -0.502851 -27.7291 -1.31683 -27.7291 5.48787 GPRESSAVG: 4741000 2.07176 0.0846623 -1.84865 0.0694613 -0.545213 -27.9614 -1.12852 -27.8416 5.55717 TIMING: 4741000 CPU: 12358, 0.00259443/step Wall: 12358, 0.00259443/step, 3.79003 hours remaining, 211.117188 MB of memory in use. ENERGY: 4741000 646.5416 1762.4124 1747.0453 102.2443 -212627.3323 18444.5539 0.0000 0.0000 34567.3156 -155357.2191 299.7857 -189924.5347 -155266.4350 299.2869 40.6822 79.0758 560423.4826 2.3915 2.3612 PRESSURE: 4742000 156.481 107.248 27.5962 107.249 -166.319 -155.612 27.5963 -155.611 157.186 GPRESSURE: 4742000 178.243 121.425 61.7573 82.1912 -118.371 -127.316 86.8056 -147.672 189.904 PRESSAVG: 4742000 28.2345 10.6043 -17.4423 10.6043 -8.29932 -7.65891 -17.4422 -7.65894 -10.5847 GPRESSAVG: 4742000 28.2389 10.5761 -17.0462 10.5426 -8.40851 -7.21077 -17.8002 -7.38228 -10.511 TIMING: 4742000 CPU: 12360.5, 0.00256534/step Wall: 12360.5, 0.00256534/step, 3.74681 hours remaining, 211.316406 MB of memory in use. ENERGY: 4742000 618.1595 1803.5694 1729.6764 100.6463 -212376.5869 18418.9143 0.0000 0.0000 34368.7839 -155336.8371 298.0639 -189705.6210 -155244.2636 299.2510 49.1157 83.2587 562580.4331 3.1168 3.1065 PRESSURE: 4743000 -163.52 102.843 133.323 102.842 -70.9347 9.60019 133.323 9.60112 -70.2848 GPRESSURE: 4743000 -135.318 105.071 145.608 53.5929 -78.8378 -39.8476 107.531 -15.3574 13.9146 PRESSAVG: 4743000 -30.2403 -1.32619 10.0395 -1.32619 33.2226 -14.2512 10.0395 -14.2511 0.615841 GPRESSAVG: 4743000 -30.092 -1.41731 10.2367 -1.10742 33.341 -14.0764 10.0589 -14.4429 0.629121 TIMING: 4743000 CPU: 12363.1, 0.00256394/step Wall: 12363.1, 0.00256394/step, 3.74407 hours remaining, 211.316406 MB of memory in use. ENERGY: 4743000 630.0086 1797.8624 1739.2552 102.4760 -212137.5955 18160.2382 0.0000 0.0000 34551.4439 -155156.3113 299.6480 -189707.7552 -155062.7920 299.0711 -101.5798 -66.7472 561680.4801 1.1994 1.2927 PRESSURE: 4744000 -112.582 -15.0813 -3.35737 -15.0805 -57.7113 -16.5317 -3.35789 -16.5304 229.451 GPRESSURE: 4744000 -19.1577 -16.9759 36.6154 23.6424 -123.736 -60.89 -65.8269 18.0022 295.348 PRESSAVG: 4744000 -21.4239 37.8115 -30.9723 37.8115 18.3132 7.27164 -30.9723 7.27164 16.8297 GPRESSAVG: 4744000 -21.4082 38.0271 -31.3834 37.1773 18.2538 7.11206 -31.3475 7.39837 16.8918 TIMING: 4744000 CPU: 12365.7, 0.00255893/step Wall: 12365.7, 0.00255893/step, 3.73603 hours remaining, 211.316406 MB of memory in use. ENERGY: 4744000 606.9105 1802.7461 1734.2277 92.5457 -212697.5078 18189.3648 0.0000 0.0000 34778.3630 -155493.3500 301.6160 -190271.7130 -155399.6429 299.7412 19.7189 50.8180 559208.6958 4.5730 4.5791 LDB: ============= START OF LOAD BALANCING ============== 12369.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12369.7 LDB: =============== DONE WITH MIGRATION ================ 12369.7 LDB: ============= START OF LOAD BALANCING ============== 12370 LDB: Largest compute 5839 load 0.021761 is 18.2% of average load 0.119264 LDB: Average compute 0.001326 is 1.1% of average load 0.119264 LDB: TIME 12370 LOAD: AVG 0.119264 MAX 0.164293 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.316 MB LDB: TIME 12370 LOAD: AVG 0.119264 MAX 0.164293 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: TIME 12370 LOAD: AVG 0.119264 MAX 0.164293 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: ============== END OF LOAD BALANCING =============== 12370 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 12370 Info: useSync: 0 useProxySync: 0 PRESSURE: 4745000 130.235 47.6984 -101.059 47.6978 123.099 -136.438 -101.059 -136.439 -127.028 GPRESSURE: 4745000 124.146 51.6513 -102.432 94.9947 132.332 -86.9713 -106.519 -194.073 -30.3852 PRESSAVG: 4745000 7.11731 5.30076 -18.9906 5.30076 30.5832 -14.7776 -18.9906 -14.7776 -35.3747 GPRESSAVG: 4745000 7.13605 5.13345 -18.8226 5.56543 30.6838 -14.6975 -18.7352 -15.1969 -35.3157 TIMING: 4745000 CPU: 12368.2, 0.0025809/step Wall: 12368.2, 0.0025809/step, 3.76739 hours remaining, 211.054688 MB of memory in use. ENERGY: 4745000 581.7511 1777.5276 1740.3344 98.4353 -212529.5857 18286.3070 0.0000 0.0000 34746.2338 -155298.9965 301.3374 -190045.2304 -155195.2869 299.4119 42.1018 75.3644 560640.3001 0.7753 0.8347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4745000 WRITING COORDINATES TO DCD FILE MD.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 100.054 181.2 60.7933 181.199 -115.323 -129.108 60.7926 -129.108 -10.4139 GPRESSURE: 4746000 121.705 266.484 -5.79871 184.265 -81.9033 -180.761 184.806 -21.3171 48.8547 PRESSAVG: 4746000 1.28122 21.5125 -13.1165 21.5125 -2.94465 3.57324 -13.1165 3.57327 -15.976 GPRESSAVG: 4746000 1.56778 21.6078 -13.678 21.0555 -3.15964 3.7568 -13.046 3.47167 -16.1064 TIMING: 4746000 CPU: 12370.8, 0.00259127/step Wall: 12370.8, 0.00259127/step, 3.78182 hours remaining, 211.378906 MB of memory in use. ENERGY: 4746000 617.1235 1818.9929 1750.8545 94.5043 -212431.9824 18154.2937 0.0000 0.0000 34271.8931 -155724.3205 297.2236 -189996.2135 -155632.4146 298.6617 -8.5610 29.5523 561298.1066 -5.8798 -5.8994 PRESSURE: 4747000 -228.224 44.8641 96.9646 44.8643 163.851 101.531 96.9651 101.531 45.2765 GPRESSURE: 4747000 -188.562 -23.1902 168.47 96.6358 174.951 172.075 9.60281 46.6866 91.5221 PRESSAVG: 4747000 3.07272 -10.3738 20.5685 -10.3738 15.8825 -14.4815 20.5685 -14.4815 -19.3291 GPRESSAVG: 4747000 2.80065 -11.3959 21.3525 -9.54148 15.8346 -15.1658 20.3673 -14.5064 -19.0355 TIMING: 4747000 CPU: 12373.4, 0.0025582/step Wall: 12373.4, 0.0025582/step, 3.73284 hours remaining, 211.378906 MB of memory in use. ENERGY: 4747000 609.4405 1816.8133 1728.3738 104.2493 -212362.9666 18377.1378 0.0000 0.0000 34345.9936 -155380.9583 297.8663 -189726.9519 -155289.1061 298.8979 -6.3655 25.9706 562437.4256 -0.1246 -0.1334 PRESSURE: 4748000 107.148 18.3628 15.8314 18.3632 -14.1536 45.6148 15.8307 45.6167 -271.063 GPRESSURE: 4748000 83.2922 -42.3011 -45.1051 17.9293 -13.7067 59.5336 78.6805 -48.6589 -145.283 PRESSAVG: 4748000 -4.97079 -0.792049 7.92674 -0.79202 -16.2394 15.2388 7.92679 15.2389 16.9834 GPRESSAVG: 4748000 -5.19864 -0.578031 7.18806 -1.09644 -16.0892 15.7597 8.07124 15.7741 17.0283 TIMING: 4748000 CPU: 12376, 0.00255739/step Wall: 12376, 0.00255739/step, 3.73096 hours remaining, 211.378906 MB of memory in use. ENERGY: 4748000 630.3739 1780.5251 1751.4592 100.4833 -212458.1891 18255.2320 0.0000 0.0000 34585.5783 -155354.5374 299.9441 -189940.1156 -155255.8542 298.7727 -59.3562 -25.2325 561094.9161 -1.4089 -1.4199 LDB: ============= START OF LOAD BALANCING ============== 12380 LDB: ============== END OF LOAD BALANCING =============== 12380 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12380 LDB: ============= START OF LOAD BALANCING ============== 12380.2 LDB: Largest compute 5840 load 0.022253 is 18.7% of average load 0.119269 LDB: Average compute 0.001333 is 1.1% of average load 0.119269 LDB: TIME 12380.2 LOAD: AVG 0.119269 MAX 0.162738 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 12380.2 LOAD: AVG 0.119269 MAX 0.162738 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.621 MB LDB: TIME 12380.2 LOAD: AVG 0.119269 MAX 0.162738 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12380.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12380.3 PRESSURE: 4749000 216.81 88.2137 -100.627 88.2133 -256.849 -78.9484 -100.628 -78.9495 -104.351 GPRESSURE: 4749000 233.218 93.8554 -86.7745 106.406 -236.356 -123.282 -152.888 -21.7805 -42.5192 PRESSAVG: 4749000 -27.5225 14.3271 -3.46797 14.3271 43.2068 47.8027 -3.468 47.8027 -6.57644 GPRESSAVG: 4749000 -27.1896 14.0973 -3.17259 13.9753 43.0196 47.8914 -3.27566 47.4677 -6.71327 TIMING: 4749000 CPU: 12378.5, 0.00257941/step Wall: 12378.5, 0.00257941/step, 3.76236 hours remaining, 211.257812 MB of memory in use. ENERGY: 4749000 607.8698 1797.9905 1748.2633 101.0639 -212306.8487 18148.9165 0.0000 0.0000 34399.2537 -155503.4909 298.3282 -189902.7447 -155413.2182 298.7890 -48.1300 -15.2190 561484.2590 3.0360 3.0389 PRESSURE: 4750000 -166.265 119.962 99.1606 119.963 78.8245 -38.8196 99.1605 -38.8188 13.8186 GPRESSURE: 4750000 -115.527 152.796 104.727 68.7322 95.0581 -17.7256 54.2046 -21.6417 46.6494 PRESSAVG: 4750000 -9.33701 34.9303 23.5325 34.9303 -14.0439 34.2153 23.5326 34.2153 -2.30052 GPRESSAVG: 4750000 -9.32964 35.4751 23.4392 35.0413 -14.0296 34.2319 23.097 34.1004 -2.25364 TIMING: 4750000 CPU: 12381.1, 0.0025652/step Wall: 12381.1, 0.0025652/step, 3.74092 hours remaining, 211.257812 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: 4750000 592.2803 1803.4565 1744.2287 103.3233 -212654.0416 18270.8769 0.0000 0.0000 34504.2948 -155635.5811 299.2391 -190139.8758 -155540.3072 298.2977 -24.5406 8.7268 560788.6344 -8.5605 -8.5376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4750000 WRITING COORDINATES TO DCD FILE MD.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 116.497 235.929 -187.875 235.929 314.511 26.4862 -187.874 26.485 53.2469 GPRESSURE: 4751000 165.27 236.802 -228.714 202.58 294.82 130.552 -187.326 15.0619 111.137 PRESSAVG: 4751000 8.16704 13.4951 2.81238 13.4951 -12.3135 18.0343 2.81238 18.0343 12.4992 GPRESSAVG: 4751000 7.98937 13.3157 2.43494 13.6934 -12.4526 17.5801 3.12641 18.4053 12.5778 TIMING: 4751000 CPU: 12383.7, 0.00264891/step Wall: 12383.7, 0.00264891/step, 3.86225 hours remaining, 211.257812 MB of memory in use. ENERGY: 4751000 590.3458 1830.6162 1752.2738 100.7045 -212698.6778 18387.2905 0.0000 0.0000 34524.5866 -155512.8604 299.4151 -190037.4470 -155418.6323 298.6845 161.4182 190.4093 560105.5975 2.7842 2.7049 PRESSURE: 4752000 -187.403 123.941 85.4457 123.941 37.5336 -137.347 85.4459 -137.345 58.2431 GPRESSURE: 4752000 -130.711 188.795 49.457 24.0479 92.9564 -206.657 47.1106 -92.2721 46.7472 PRESSAVG: 4752000 -29.2074 23.7863 19.8696 23.7863 14.2309 9.55426 19.8696 9.55421 18.0592 GPRESSAVG: 4752000 -29.1187 23.8867 19.4554 23.5493 14.1198 9.77166 19.5579 9.31273 17.6516 TIMING: 4752000 CPU: 12386.3, 0.00257068/step Wall: 12386.3, 0.00257068/step, 3.74748 hours remaining, 211.257812 MB of memory in use. ENERGY: 4752000 624.3568 1818.9331 1739.4841 105.4537 -212092.5539 18088.7817 0.0000 0.0000 34226.9908 -155488.5537 296.8342 -189715.5445 -155397.3445 299.4006 -30.5422 2.9977 560641.5557 1.0275 0.8843 LDB: ============= START OF LOAD BALANCING ============== 12390.3 LDB: ============== END OF LOAD BALANCING =============== 12390.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12390.4 LDB: ============= START OF LOAD BALANCING ============== 12390.6 LDB: Largest compute 5840 load 0.023256 is 19.5% of average load 0.119298 LDB: Average compute 0.001336 is 1.1% of average load 0.119298 LDB: TIME 12390.6 LOAD: AVG 0.119298 MAX 0.162825 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 12390.6 LOAD: AVG 0.119298 MAX 0.162825 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: TIME 12390.6 LOAD: AVG 0.119298 MAX 0.162825 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12390.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12390.6 PRESSURE: 4753000 -124.404 32.1174 89.3541 32.1173 -44.3041 54.2981 89.3552 54.2988 -9.30214 GPRESSURE: 4753000 -71.2133 -21.3581 94.1679 67.0948 -63.9961 89.1129 111.073 17.9901 40.046 PRESSAVG: 4753000 -17.7236 -7.35605 3.10849 -7.35602 11.6269 18.4671 3.10848 18.4671 11.5916 GPRESSAVG: 4753000 -18.0866 -7.20814 3.5555 -7.62943 11.6155 18.6447 2.79374 18.1917 11.6615 TIMING: 4753000 CPU: 12388.9, 0.00257323/step Wall: 12388.9, 0.00257323/step, 3.75049 hours remaining, 210.804688 MB of memory in use. ENERGY: 4753000 636.7007 1796.7076 1723.9358 108.7184 -212275.7226 17997.9973 0.0000 0.0000 34638.8746 -155372.7880 300.4063 -190011.6627 -155273.0212 299.0073 -59.3366 -31.7212 560615.6969 1.8316 1.7301 PRESSURE: 4754000 210.914 156.955 61.0728 156.954 301.105 66.933 61.0727 66.9325 99.4675 GPRESSURE: 4754000 290.389 235.88 127.719 139.546 267.375 30.3587 -64.7433 180.882 154.502 PRESSAVG: 4754000 -11.8116 26.8456 2.64949 26.8456 16.3102 37.7353 2.64948 37.7352 -30.0528 GPRESSAVG: 4754000 -11.4764 26.5292 2.75472 27.4501 16.2356 37.7251 2.90989 37.9627 -30.3852 TIMING: 4754000 CPU: 12391.5, 0.00256538/step Wall: 12391.5, 0.00256538/step, 3.73833 hours remaining, 210.804688 MB of memory in use. ENERGY: 4754000 582.6479 1777.2194 1750.5372 92.8103 -212748.7162 18671.8986 0.0000 0.0000 34643.2785 -155230.3242 300.4445 -189873.6027 -155134.6444 299.0883 203.8289 237.4220 561587.4030 -8.5181 -8.5420 WRITING COORDINATES TO DCD FILE MD.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: 4755000 112.317 9.84063 18.134 9.84005 -51.6613 -60.0802 18.1325 -60.0813 97.3571 GPRESSURE: 4755000 87.252 36.2805 -46.2548 -76.6444 55.3304 5.65253 -67.4566 15.8175 129.431 PRESSAVG: 4755000 26.9339 -15.6012 8.6666 -15.6013 3.25175 6.34373 8.66657 6.34371 -29.5581 GPRESSAVG: 4755000 26.7924 -15.1974 8.33578 -15.6507 3.22496 6.45822 8.5777 6.09283 -29.4044 TIMING: 4755000 CPU: 12394.2, 0.00278401/step Wall: 12394.2, 0.00278401/step, 4.05615 hours remaining, 210.804688 MB of memory in use. ENERGY: 4755000 575.8135 1781.4975 1752.8966 99.8643 -212918.3692 18522.4368 0.0000 0.0000 34749.2669 -155436.5936 301.3637 -190185.8605 -155339.9886 299.9251 52.6710 90.6711 561845.3179 0.2092 0.2043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4755000 PRESSURE: 4756000 -322.636 1.92201 113.832 1.92385 -109.077 -25.4931 113.831 -25.4946 -200.526 GPRESSURE: 4756000 -263.03 -19.8988 125.427 35.6659 -56.0974 5.07784 68.907 -43.9761 -208.501 PRESSAVG: 4756000 -5.9504 0.738838 -8.49974 0.738858 32.5746 -7.63629 -8.49977 -7.63632 4.79988 GPRESSAVG: 4756000 -6.02673 0.503774 -8.32151 1.07096 32.4509 -7.73888 -8.67717 -7.72023 4.96799 TIMING: 4756000 CPU: 12396.8, 0.00257083/step Wall: 12396.8, 0.00257083/step, 3.74484 hours remaining, 210.804688 MB of memory in use. ENERGY: 4756000 627.0990 1740.7636 1751.2393 104.5561 -212128.8412 18019.3373 0.0000 0.0000 34468.9259 -155416.9201 298.9324 -189885.8459 -155318.0833 299.3530 -210.7465 -175.8760 563492.0497 10.4747 10.4640 LDB: ============= START OF LOAD BALANCING ============== 12400.8 LDB: ============== END OF LOAD BALANCING =============== 12400.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12400.8 LDB: ============= START OF LOAD BALANCING ============== 12401.1 LDB: Largest compute 5839 load 0.022775 is 19.1% of average load 0.119252 LDB: Average compute 0.001341 is 1.1% of average load 0.119252 LDB: TIME 12401.1 LOAD: AVG 0.119252 MAX 0.164656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.574 MB LDB: TIME 12401.1 LOAD: AVG 0.119252 MAX 0.164656 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: TIME 12401.1 LOAD: AVG 0.119252 MAX 0.164656 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12401.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12401.1 PRESSURE: 4757000 112.394 -72.9758 81.1943 -72.9761 -29.3237 55.9749 81.1943 55.9759 -63.0214 GPRESSURE: 4757000 124.065 -126.56 111.215 -68.1917 -5.61095 55.7121 119.072 51.0222 5.99972 PRESSAVG: 4757000 9.59521 -11.2356 5.53026 -11.2355 -1.43013 4.50349 5.53025 4.50352 -17.7234 GPRESSAVG: 4757000 9.70246 -11.5052 5.45425 -11.326 -1.46177 4.38555 5.60461 5.00195 -17.8923 TIMING: 4757000 CPU: 12399.4, 0.00259091/step Wall: 12399.4, 0.00259091/step, 3.77337 hours remaining, 210.804688 MB of memory in use. ENERGY: 4757000 590.6472 1767.4662 1742.2126 106.3576 -212592.3580 18390.6228 0.0000 0.0000 34530.2156 -155464.8359 299.4639 -189995.0516 -155371.7706 298.7807 6.6831 41.4844 563102.6483 -3.1861 -3.2172 PRESSURE: 4758000 -43.4776 -64.8121 64.6444 -64.8129 132.026 62.7283 64.6439 62.7288 167.771 GPRESSURE: 4758000 0.72918 -17.8513 67.8608 -1.78767 159.662 100.449 41.4528 10.8608 199.35 PRESSAVG: 4758000 -2.51914 -3.28883 27.9062 -3.28882 16.2833 -23.0653 27.9062 -23.0653 14.9057 GPRESSAVG: 4758000 -2.48958 -2.87262 27.8368 -3.06457 16.385 -23.293 28.0879 -22.9646 14.9504 TIMING: 4758000 CPU: 12402, 0.00257206/step Wall: 12402, 0.00257205/step, 3.7452 hours remaining, 211.003906 MB of memory in use. ENERGY: 4758000 587.6833 1823.8961 1705.3923 113.4477 -212803.3693 18571.1654 0.0000 0.0000 34536.6498 -155465.1347 299.5197 -190001.7845 -155373.4453 298.3839 85.4397 119.9137 562099.0635 9.5566 9.6153 PRESSURE: 4759000 -25.25 49.2521 44.1906 49.2521 -24.5455 130.926 44.1912 130.928 -51.8159 GPRESSURE: 4759000 40.8177 -2.4791 -50.9828 -0.246243 -14.8212 131.101 67.9752 136.941 -32.8661 PRESSAVG: 4759000 6.76517 21.3084 -19.7173 21.3084 22.8077 0.815407 -19.7173 0.815399 -41.7977 GPRESSAVG: 4759000 6.77188 20.9585 -20.2119 21.1574 22.7165 0.637018 -19.6409 0.827531 -41.8888 TIMING: 4759000 CPU: 12404.5, 0.00256204/step Wall: 12404.5, 0.00256204/step, 3.7299 hours remaining, 211.003906 MB of memory in use. ENERGY: 4759000 598.5556 1763.1233 1755.0419 97.2553 -212249.9977 18139.2934 0.0000 0.0000 34319.0011 -155577.7270 297.6322 -189896.7281 -155486.1803 298.6112 -33.8705 -2.2899 563263.2655 -4.0750 -4.1335 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 4760000 69.8696 -10.8179 2.31913 -10.8182 81.4705 -39.9084 2.31848 -39.9092 130.058 GPRESSURE: 4760000 100.225 -41.3178 69.4599 -29.4809 144.137 -3.34641 -51.6679 -76.9785 134.491 PRESSAVG: 4760000 -0.895762 8.56965 -5.76072 8.56964 -24.8072 -6.09287 -5.76072 -6.09294 12.7167 GPRESSAVG: 4760000 -0.98124 8.07879 -5.36537 8.71434 -24.8652 -5.89082 -5.75727 -5.81258 12.6782 TIMING: 4760000 CPU: 12407.1, 0.00258264/step Wall: 12407.1, 0.00258264/step, 3.75918 hours remaining, 211.003906 MB of memory 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 601.0123 1834.8791 1738.5409 93.8945 -212655.2126 18432.0363 0.0000 0.0000 34366.0438 -155588.8057 298.0402 -189954.8495 -155495.3273 298.4608 93.7992 126.2843 560031.9185 -4.3288 -4.3894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4760000 LDB: ============= START OF LOAD BALANCING ============== 12411.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12411.2 LDB: =============== DONE WITH MIGRATION ================ 12411.2 LDB: ============= START OF LOAD BALANCING ============== 12411.4 LDB: Largest compute 5840 load 0.023466 is 19.7% of average load 0.119241 LDB: Average compute 0.001333 is 1.1% of average load 0.119241 LDB: TIME 12411.4 LOAD: AVG 0.119241 MAX 0.165166 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 12411.4 LOAD: AVG 0.119241 MAX 0.165166 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 12411.4 LOAD: AVG 0.119241 MAX 0.165166 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12411.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12411.4 PRESSURE: 4761000 -0.968979 -20.6921 -42.3005 -20.692 152.674 12.3392 -42.3006 12.3399 190.172 GPRESSURE: 4761000 31.5341 -28.7858 -83.9371 -84.5102 215.648 52.1354 10.809 -27.0081 196.011 PRESSAVG: 4761000 22.1294 -18.1577 8.22966 -18.1577 17.0706 9.86548 8.22966 9.8655 -13.0277 GPRESSAVG: 4761000 22.1574 -17.697 8.4541 -18.2552 17.252 9.80872 8.47579 9.87062 -13.2752 TIMING: 4761000 CPU: 12409.7, 0.00257615/step Wall: 12409.7, 0.00257615/step, 3.74901 hours remaining, 212.285156 MB of memory in use. ENERGY: 4761000 563.0559 1810.9831 1734.7642 113.9070 -212603.7835 18348.3344 0.0000 0.0000 34341.8206 -155690.9182 297.8301 -190032.7389 -155597.6323 297.9835 113.9589 147.7310 560890.9966 8.7241 8.7114 PRESSURE: 4762000 -79.0756 46.7062 117.262 46.7057 -38.6581 229.475 117.262 229.477 36.9203 GPRESSURE: 4762000 -66.1764 31.0186 96.5985 18.5113 38.5296 61.515 75.3311 309.925 33.4505 PRESSAVG: 4762000 38.733 1.41638 45.5338 1.41635 -27.192 21.0286 45.5338 21.0285 -2.42997 GPRESSAVG: 4762000 38.6718 1.03878 45.0216 1.41989 -27.3135 20.9335 45.2892 20.6811 -2.28493 TIMING: 4762000 CPU: 12412.3, 0.00255884/step Wall: 12412.3, 0.00255884/step, 3.72311 hours remaining, 212.484375 MB of memory in use. ENERGY: 4762000 616.0001 1800.8620 1736.2043 104.8620 -212532.9411 18032.9525 0.0000 0.0000 34503.8680 -155738.1920 299.2354 -190242.0601 -155643.1762 297.9175 -26.9378 1.9346 561620.5839 3.0370 3.0245 PRESSURE: 4763000 -117.096 -95.0591 20.5212 -95.0587 49.4544 -148.437 20.5216 -148.436 39.1658 GPRESSURE: 4763000 -24.7826 -65.1647 78.2942 -154.086 34.2427 -151.522 33.157 -214.486 71.2111 PRESSAVG: 4763000 0.176835 15.7882 -12.1916 15.7883 -25.0553 9.69029 -12.1916 9.69032 32.8556 GPRESSAVG: 4763000 -0.0107152 16.1605 -11.7974 15.5846 -24.796 9.56044 -12.2262 9.47949 33.0618 TIMING: 4763000 CPU: 12414.8, 0.00256038/step Wall: 12414.8, 0.00256038/step, 3.72464 hours remaining, 212.484375 MB of memory in use. ENERGY: 4763000 588.8415 1748.9197 1749.0461 91.4904 -212617.8429 18402.2370 0.0000 0.0000 34388.6762 -155648.6319 298.2364 -190037.3081 -155559.7519 298.3637 -9.4919 26.8904 562427.0765 2.6590 2.7517 PRESSURE: 4764000 -239.019 179.069 -61.0326 179.069 -14.5416 -49.2431 -61.0322 -49.2412 -262.989 GPRESSURE: 4764000 -193.872 138.907 2.28324 187.037 -66.1928 6.92239 -50.0466 -34.3631 -166.542 PRESSAVG: 4764000 -1.1005 -3.11964 -3.36935 -3.11965 -10.3769 -12.5472 -3.36936 -12.5472 20.6631 GPRESSAVG: 4764000 -0.774722 -3.14916 -3.3777 -2.74618 -10.5131 -12.4921 -3.56498 -12.6896 20.3675 TIMING: 4764000 CPU: 12417.4, 0.00256313/step Wall: 12417.4, 0.00256313/step, 3.72793 hours remaining, 212.484375 MB of memory in use. ENERGY: 4764000 612.6011 1815.0152 1760.7037 100.0819 -212066.7892 17934.0442 0.0000 0.0000 34699.4427 -155144.9005 300.9316 -189844.3432 -155050.3022 299.4651 -172.1833 -142.2023 561852.4787 3.0619 3.0266 LDB: ============= START OF LOAD BALANCING ============== 12421.4 LDB: ============== END OF LOAD BALANCING =============== 12421.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12421.4 LDB: ============= START OF LOAD BALANCING ============== 12421.7 LDB: Largest compute 5840 load 0.021660 is 18.2% of average load 0.119285 LDB: Average compute 0.001329 is 1.1% of average load 0.119285 LDB: TIME 12421.7 LOAD: AVG 0.119285 MAX 0.160467 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.801 MB LDB: TIME 12421.7 LOAD: AVG 0.119285 MAX 0.160467 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 12421.7 LOAD: AVG 0.119285 MAX 0.160467 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 12421.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12421.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4765000 WRITING COORDINATES TO RESTART FILE AT STEP 4765000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4765000 -42.0875 83.4797 33.1642 83.4808 156.72 -76.8554 33.1658 -76.8558 190.763 GPRESSURE: 4765000 -13.0211 80.6452 0.940691 97.4873 177.868 -49.2139 60.9012 -53.8225 240.662 PRESSAVG: 4765000 -36.8779 16.9816 -18.9716 16.9817 15.9705 15.4256 -18.9716 15.4256 39.5285 GPRESSAVG: 4765000 -36.9858 17.2836 -19.3305 16.8096 15.9944 15.8522 -19.0301 15.492 39.6773 TIMING: 4765000 CPU: 12420, 0.00264836/step Wall: 12420, 0.00264836/step, 3.85116 hours remaining, 212.085938 MB of memory in use. ENERGY: 4765000 595.6568 1772.2539 1753.7031 104.9681 -211791.0366 18075.7661 0.0000 0.0000 34511.7785 -154976.9101 299.3040 -189488.6886 -154882.5020 300.3028 101.7984 135.1698 560399.9188 6.2070 6.2287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4765000 WRITING VELOCITIES TO RESTART FILE AT STEP 4765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4766000 -188.3 -9.96885 -45.6705 -9.96708 -12.2056 -50.6058 -45.6693 -50.6056 -324.692 GPRESSURE: 4766000 -164.104 -48.5921 -22.2352 46.9236 13.568 -132.146 4.26544 -76.8609 -265.079 PRESSAVG: 4766000 -29.0316 39.4332 11.2965 39.4331 -9.36738 -2.98411 11.2965 -2.98411 28.4753 GPRESSAVG: 4766000 -29.3658 38.7485 11.3269 39.6235 -9.08202 -3.04382 11.7185 -3.95872 28.7073 TIMING: 4766000 CPU: 12422.6, 0.00256738/step Wall: 12422.6, 0.00256738/step, 3.73268 hours remaining, 212.085938 MB of memory in use. ENERGY: 4766000 604.6540 1738.9551 1741.5476 92.9419 -211935.4589 17940.7620 0.0000 0.0000 34427.1605 -155389.4379 298.5702 -189816.5984 -155301.0079 299.7531 -175.0659 -138.5385 562063.0511 -3.3079 -3.2468 PRESSURE: 4767000 -69.2803 59.9732 -44.1666 59.9743 -87.5635 -85.6257 -44.1658 -85.627 17.4316 GPRESSURE: 4767000 -15.8124 3.76349 -53.157 79.0183 -57.8359 -117.002 -119.626 -181.226 34.0731 PRESSAVG: 4767000 6.18681 -15.0498 1.27434 -15.0498 13.2709 0.585656 1.27431 0.585689 -17.8256 GPRESSAVG: 4767000 6.23147 -14.964 1.15465 -15.1399 13.231 -0.227084 1.4 1.1007 -17.7133 TIMING: 4767000 CPU: 12425.2, 0.00255976/step Wall: 12425.2, 0.00255976/step, 3.7209 hours remaining, 212.085938 MB of memory in use. ENERGY: 4767000 600.0288 1781.5682 1763.8628 95.9515 -212707.2897 18273.7941 0.0000 0.0000 34590.5824 -155601.5019 299.9875 -190192.0843 -155505.6213 298.7205 -46.4707 -13.1917 560814.8883 0.5440 0.5831 PRESSURE: 4768000 -3.12391 -138.914 269.975 -138.914 235.673 173.473 269.975 173.473 189.094 GPRESSURE: 4768000 66.0633 -74.2955 347.756 -88.798 292.436 221.184 277.436 55.8132 173.511 PRESSAVG: 4768000 -30.1992 -11.994 -4.88662 -11.994 49.3895 -22.907 -4.88662 -22.907 8.05482 GPRESSAVG: 4768000 -30.0789 -12.1576 -4.87749 -11.8653 49.5533 -22.2972 -4.8836 -22.927 7.97374 TIMING: 4768000 CPU: 12427.7, 0.00255864/step Wall: 12427.7, 0.00255864/step, 3.71856 hours remaining, 212.085938 MB of memory in use. ENERGY: 4768000 592.4645 1794.3913 1732.8167 115.3510 -213093.1483 18652.0757 0.0000 0.0000 34599.4067 -155606.6426 300.0640 -190206.0493 -155515.7387 298.6994 140.5476 177.3366 559986.6996 9.0817 9.1494 LDB: ============= START OF LOAD BALANCING ============== 12431.7 LDB: ============== END OF LOAD BALANCING =============== 12431.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12431.7 LDB: ============= START OF LOAD BALANCING ============== 12432 LDB: Largest compute 5840 load 0.022442 is 18.8% of average load 0.119262 LDB: Average compute 0.001319 is 1.1% of average load 0.119262 LDB: TIME 12432 LOAD: AVG 0.119262 MAX 0.162376 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.285 MB LDB: TIME 12432 LOAD: AVG 0.119262 MAX 0.162376 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: TIME 12432 LOAD: AVG 0.119262 MAX 0.162376 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.289 MB LDB: ============== END OF LOAD BALANCING =============== 12432 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12432 PRESSURE: 4769000 172.024 0.713999 13.4468 0.713648 28.4265 39.7551 13.4454 39.7545 48.5368 GPRESSURE: 4769000 165.243 22.1261 1.35608 3.69195 86.683 -17.426 -102.524 -67.1943 97.3158 PRESSAVG: 4769000 6.49624 3.47757 9.51941 3.47756 14.834 -24.6404 9.51939 -24.6404 -6.69402 GPRESSAVG: 4769000 6.58441 4.08196 9.57436 3.56404 14.7251 -24.3739 9.38678 -24.9619 -7.04856 TIMING: 4769000 CPU: 12430.3, 0.00257759/step Wall: 12430.3, 0.00257759/step, 3.74538 hours remaining, 211.886719 MB of memory in use. ENERGY: 4769000 595.0126 1754.0199 1727.4556 105.4552 -212854.7485 18406.7906 0.0000 0.0000 34500.8517 -155765.1630 299.2093 -190266.0147 -155673.5655 298.5968 82.9959 116.4139 560498.7361 4.8787 4.7536 PRESSURE: 4770000 -343.667 200.934 27.578 200.935 -36.7658 -129.994 27.5773 -129.993 -418.359 GPRESSURE: 4770000 -341.599 222.195 9.90749 129.278 24.0774 -24.959 66.9004 -28.6994 -371.071 PRESSAVG: 4770000 4.77334 -2.04237 -1.8715 -2.04235 9.09272 -32.022 -1.87146 -32.022 -7.21316 GPRESSAVG: 4770000 4.93342 -2.24784 -1.81518 -2.40631 9.10715 -31.749 -1.82279 -31.4162 -7.30831 TIMING: 4770000 CPU: 12432.8, 0.00256255/step Wall: 12432.8, 0.00256255/step, 3.72281 hours remaining, 211.886719 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: 4770000 602.7680 1808.0820 1742.3992 102.3823 -212357.6710 18049.8126 0.0000 0.0000 34328.1600 -155724.0668 297.7116 -190052.2268 -155639.2064 298.3561 -266.2639 -229.5308 562195.5131 2.2176 2.2441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4770000 WRITING COORDINATES TO DCD FILE MD.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 250.558 -101.965 -61.7113 -101.963 -87.338 45.8001 -61.7103 45.802 91.0969 GPRESSURE: 4771000 304.568 -54.0203 -62.5333 -80.8331 -33.5413 0.471787 21.1479 42.2903 85.5528 PRESSAVG: 4771000 -18.6518 6.54032 -12.5555 6.54032 31.9212 -10.719 -12.5555 -10.719 -2.22298 GPRESSAVG: 4771000 -18.553 6.56155 -12.4367 6.51431 31.9233 -10.9109 -12.3079 -10.8619 -2.15301 TIMING: 4771000 CPU: 12435.4, 0.00259804/step Wall: 12435.4, 0.00259804/step, 3.77365 hours remaining, 212.011719 MB of memory in use. ENERGY: 4771000 591.5611 1710.1814 1747.3684 105.9210 -212205.7029 18243.1290 0.0000 0.0000 34487.0453 -155320.4969 299.0895 -189807.5422 -155223.2532 299.1796 84.7724 118.8600 559355.6353 3.6821 3.7391 PRESSURE: 4772000 4.14996 93.0403 -183.277 93.0395 -14.6276 82.91 -183.279 82.9083 33.7357 GPRESSURE: 4772000 40.1905 -30.2889 -138.71 107.24 16.9025 127.467 -245.578 -18.1001 68.0354 PRESSAVG: 4772000 -42.5459 29.0384 -13.0803 29.0384 37.9401 -10.7553 -13.0803 -10.7553 11.359 GPRESSAVG: 4772000 -42.5354 29.0154 -13.3456 29.0166 38.0952 -11.2403 -13.4055 -10.4667 11.0366 TIMING: 4772000 CPU: 12438, 0.00256552/step Wall: 12438, 0.00256552/step, 3.72571 hours remaining, 212.011719 MB of memory in use. ENERGY: 4772000 615.9467 1745.3380 1731.3738 99.2608 -212170.2905 18105.2215 0.0000 0.0000 34625.2196 -155247.9302 300.2879 -189873.1498 -155149.3299 299.4975 7.7527 41.7095 560508.7192 2.2511 2.1988 LDB: ============= START OF LOAD BALANCING ============== 12442 LDB: ============== END OF LOAD BALANCING =============== 12442 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12442 LDB: ============= START OF LOAD BALANCING ============== 12442.3 LDB: Largest compute 5840 load 0.023325 is 19.5% of average load 0.119345 LDB: Average compute 0.001327 is 1.1% of average load 0.119345 LDB: TIME 12442.3 LOAD: AVG 0.119345 MAX 0.160675 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.223 MB LDB: TIME 12442.3 LOAD: AVG 0.119345 MAX 0.160675 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.223 MB LDB: TIME 12442.3 LOAD: AVG 0.119345 MAX 0.160675 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12442.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12442.3 PRESSURE: 4773000 -39.7332 36.5851 -3.16041 36.5858 75.1938 -109.16 -3.16085 -109.161 -6.16275 GPRESSURE: 4773000 1.01765 107.88 55.522 -59.831 117.055 -43.8437 68.9889 -159.337 -0.718587 PRESSAVG: 4773000 -9.98194 30.1932 -8.2119 30.1932 14.45 -3.06176 -8.2119 -3.06178 5.77178 GPRESSAVG: 4773000 -10.3569 30.4488 -7.77036 30.2326 14.6413 -2.47095 -8.26338 -3.6807 5.93246 TIMING: 4773000 CPU: 12440.6, 0.00257188/step Wall: 12440.6, 0.00257188/step, 3.73423 hours remaining, 212.789062 MB of memory in use. ENERGY: 4773000 590.6828 1856.4262 1734.1179 103.8329 -212441.2136 18291.9064 0.0000 0.0000 34550.7978 -155313.4496 299.6424 -189864.2473 -155220.1736 299.3311 9.7659 39.1181 560707.1745 3.4133 3.4056 PRESSURE: 4774000 186.03 20.3656 44.2308 20.3654 -49.082 94.8147 44.232 94.8154 71.4233 GPRESSURE: 4774000 202.057 3.24984 60.5341 17.4067 -38.6649 126.388 -7.6782 111.564 142.444 PRESSAVG: 4774000 6.68965 24.2837 17.2976 24.2837 42.9263 -26.2799 17.2976 -26.2799 -18.1578 GPRESSAVG: 4774000 6.78762 24.2428 16.9183 24.1513 42.835 -27.0909 17.1908 -25.5977 -18.3806 TIMING: 4774000 CPU: 12443.1, 0.00256391/step Wall: 12443.1, 0.00256391/step, 3.72194 hours remaining, 212.789062 MB of memory in use. ENERGY: 4774000 627.2253 1771.9554 1711.5592 96.3601 -212606.7328 18369.7543 0.0000 0.0000 34727.5874 -155302.2912 301.1756 -190029.8785 -155218.3012 300.0937 69.4571 101.9455 559275.8339 10.4861 10.4140 PRESSURE: 4775000 -164.158 0.90067 45.5606 0.90147 -239.745 119.425 45.5615 119.424 113.071 GPRESSURE: 4775000 -156.376 -14.2942 26.2199 -45.9239 -189.832 127.295 110.778 100.526 173.591 PRESSAVG: 4775000 -28.3174 -13.0095 0.613996 -13.0095 -6.90587 5.8893 0.613975 5.88927 27.2145 GPRESSAVG: 4775000 -28.3135 -13.1346 0.766446 -12.9949 -7.08706 5.95935 0.676346 5.53522 27.3398 TIMING: 4775000 CPU: 12445.7, 0.00255639/step Wall: 12445.7, 0.00255639/step, 3.71032 hours remaining, 212.789062 MB of memory in use. ENERGY: 4775000 602.1000 1857.3066 1743.4942 108.3161 -212222.7248 18103.3739 0.0000 0.0000 34449.4420 -155358.6922 298.7634 -189808.1342 -155273.6239 299.3591 -96.9443 -57.5390 562004.5228 -2.6696 -2.6869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4775000 WRITING COORDINATES TO DCD FILE MD.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 147.065 -96.176 -102.364 -96.1755 220.054 -139.087 -102.365 -139.088 1.007 GPRESSURE: 4776000 152.554 -43.6495 -146.474 -138.777 259.244 -131.394 -142.654 -93.8378 57.5829 PRESSAVG: 4776000 -23.5026 -40.6004 -11.8305 -40.6004 3.57044 -4.50503 -11.8306 -4.50501 13.931 GPRESSAVG: 4776000 -23.328 -40.6617 -11.8552 -40.5121 3.5745 -4.57456 -11.5638 -4.23577 13.8245 TIMING: 4776000 CPU: 12448.3, 0.00257575/step Wall: 12448.3, 0.00257575/step, 3.7377 hours remaining, 212.789062 MB of memory in use. ENERGY: 4776000 604.5199 1755.5592 1741.7959 102.5120 -212389.9910 18457.0065 0.0000 0.0000 34318.1220 -155410.4755 297.6246 -189728.5975 -155318.9564 299.2728 122.7086 156.4602 561527.7401 -2.0004 -1.9764 LDB: ============= START OF LOAD BALANCING ============== 12452.3 LDB: ============== END OF LOAD BALANCING =============== 12452.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12452.3 LDB: ============= START OF LOAD BALANCING ============== 12452.6 LDB: Largest compute 5840 load 0.022540 is 18.9% of average load 0.119344 LDB: Average compute 0.001321 is 1.1% of average load 0.119344 LDB: TIME 12452.6 LOAD: AVG 0.119344 MAX 0.160917 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 12452.6 LOAD: AVG 0.119344 MAX 0.160917 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 12452.6 LOAD: AVG 0.119344 MAX 0.160917 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: ============== END OF LOAD BALANCING =============== 12452.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12452.6 PRESSURE: 4777000 -166.829 24.729 98.9292 24.7301 -70.5001 4.13318 98.9284 4.13413 -223.328 GPRESSURE: 4777000 -106.387 -34.9903 72.7335 83.6616 -73.205 -0.917594 42.7268 55.9022 -182.606 PRESSAVG: 4777000 -2.44925 -11.0101 -7.68272 -11.0101 -0.25017 24.7839 -7.68274 24.784 -7.9981 GPRESSAVG: 4777000 -2.56452 -11.2185 -7.4955 -11.036 -0.438112 24.9788 -7.78006 24.6909 -7.88485 TIMING: 4777000 CPU: 12450.9, 0.00257843/step Wall: 12450.9, 0.00257843/step, 3.74087 hours remaining, 212.285156 MB of memory in use. ENERGY: 4777000 598.9942 1781.9492 1724.4317 106.4737 -212166.2405 18031.5920 0.0000 0.0000 34535.1019 -155387.6978 299.5063 -189922.7997 -155288.3059 299.5768 -153.5526 -120.7328 561942.1301 -3.5658 -3.6292 PRESSURE: 4778000 -191.418 -77.0743 -76.2753 -77.0745 -163.198 96.2772 -76.2742 96.2762 -366.491 GPRESSURE: 4778000 -213.204 -5.75472 -102.102 -208.977 -80.6695 121.665 -119.559 -6.15351 -337.184 PRESSAVG: 4778000 27.0203 -45.8341 -33.0696 -45.8341 -26.5175 -2.742 -33.0696 -2.74202 -6.3104 GPRESSAVG: 4778000 26.9264 -45.2758 -33.3007 -46.092 -26.5186 -2.51692 -32.9803 -2.57012 -6.34859 TIMING: 4778000 CPU: 12453.4, 0.00256557/step Wall: 12453.4, 0.00256557/step, 3.7215 hours remaining, 212.484375 MB of memory in use. ENERGY: 4778000 626.4678 1803.2394 1745.6598 118.2711 -212005.5891 17880.8133 0.0000 0.0000 34632.6559 -155198.4817 300.3524 -189831.1377 -155107.6161 299.5847 -240.3692 -210.3524 563166.7654 -1.9359 -1.9803 PRESSURE: 4779000 -361.994 -23.7737 9.27684 -23.7736 160.345 -52.2534 9.27562 -52.2536 36.6279 GPRESSURE: 4779000 -288.008 92.528 37.9078 -41.2814 173.565 -35.1914 -45.6405 -48.8873 61.5844 PRESSAVG: 4779000 6.61367 -2.17219 -16.0191 -2.17218 28.2085 -7.57658 -16.0192 -7.57661 -27.6547 GPRESSAVG: 4779000 6.55366 -2.66751 -15.5586 -1.59861 28.2069 -7.49422 -16.3926 -7.83924 -27.7135 TIMING: 4779000 CPU: 12456, 0.00257139/step Wall: 12456, 0.00257139/step, 3.72923 hours remaining, 212.484375 MB of memory in use. ENERGY: 4779000 647.2695 1785.3548 1716.0846 104.6141 -211922.3699 18009.5282 0.0000 0.0000 34264.5560 -155394.9628 297.1600 -189659.5187 -155301.1931 299.1186 -55.0070 -17.6197 562832.2250 2.3892 2.3490 PRESSURE: 4780000 120.911 -45.7627 -51.1923 -45.7633 -275.317 99.2635 -51.1931 99.2631 87.6847 GPRESSURE: 4780000 182.378 -5.79125 1.81816 -36.8221 -232.316 77.4251 -101.414 115.075 78.326 PRESSAVG: 4780000 -23.2414 -21.3965 -0.116523 -21.3965 38.5477 -19.2045 -0.116526 -19.2046 -19.9553 GPRESSAVG: 4780000 -23.2541 -21.4299 -0.336683 -21.7736 38.4975 -19.3967 0.198315 -19.1351 -20.0528 TIMING: 4780000 CPU: 12458.6, 0.00255937/step Wall: 12458.6, 0.00255937/step, 3.71109 hours remaining, 212.484375 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: 4780000 615.4361 1783.9260 1726.8907 115.5892 -212174.1529 18410.5153 0.0000 0.0000 34397.5471 -155124.2486 298.3134 -189521.7957 -155028.4564 299.1051 -22.2404 9.4628 562725.8173 -1.5497 -1.6032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4780000 WRITING COORDINATES TO DCD FILE MD.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 ============== 12462.9 LDB: ============== END OF LOAD BALANCING =============== 12462.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12462.9 LDB: ============= START OF LOAD BALANCING ============== 12463.2 LDB: Largest compute 5840 load 0.025797 is 21.6% of average load 0.119395 LDB: Average compute 0.001331 is 1.1% of average load 0.119395 LDB: TIME 12463.2 LOAD: AVG 0.119395 MAX 0.164315 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.895 MB LDB: TIME 12463.2 LOAD: AVG 0.119395 MAX 0.164315 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: TIME 12463.2 LOAD: AVG 0.119395 MAX 0.164315 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.098 MB LDB: ============== END OF LOAD BALANCING =============== 12463.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12463.2 PRESSURE: 4781000 47.4521 27.9141 49.6094 27.9144 -28.6351 -43.1987 49.6091 -43.1984 -241.14 GPRESSURE: 4781000 68.5371 -63.0826 28.5985 75.0439 14.1142 -21.5041 -11.3493 -122.213 -208.187 PRESSAVG: 4781000 35.7825 1.7932 7.85093 1.79317 -14.3274 4.06873 7.85094 4.06871 -23.0281 GPRESSAVG: 4781000 35.9957 1.70993 7.66772 2.09164 -14.5612 4.33997 7.79005 4.19209 -23.2939 TIMING: 4781000 CPU: 12461.4, 0.00287669/step Wall: 12461.4, 0.00287669/step, 4.1704 hours remaining, 210.542969 MB of memory in use. ENERGY: 4781000 608.8249 1813.0291 1720.3609 106.2666 -212291.0459 18182.3047 0.0000 0.0000 34619.9003 -155240.3594 300.2417 -189860.2598 -155141.6912 299.7806 -74.1078 -41.8454 563192.6833 -0.5243 -0.6198 PRESSURE: 4782000 -171.659 -224.675 -92.6471 -224.676 34.5224 -25.7228 -92.6463 -25.7224 99.1704 GPRESSURE: 4782000 -183.33 -230.479 -107.734 -199.261 84.7781 -70.367 -79.3538 25.0708 159.795 PRESSAVG: 4782000 10.0419 0.987881 -4.91634 0.987877 1.72563 -5.41124 -4.91637 -5.41125 9.2972 GPRESSAVG: 4782000 9.75861 0.82327 -4.72898 0.483141 1.83707 -5.36862 -4.71951 -4.99279 9.19373 TIMING: 4782000 CPU: 12464, 0.00256923/step Wall: 12464, 0.00256923/step, 3.72395 hours remaining, 210.542969 MB of memory in use. ENERGY: 4782000 602.5697 1799.0003 1733.8961 112.9487 -212663.2227 18387.8768 0.0000 0.0000 34475.0749 -155551.8560 298.9857 -190026.9310 -155458.2890 298.9798 -12.6554 20.4144 561307.7107 7.0216 6.9298 PRESSURE: 4783000 -93.0746 70.1345 -47.964 70.1345 -19.9283 21.7361 -47.9641 21.7365 135.713 GPRESSURE: 4783000 -73.3199 146.471 3.27831 45.1967 -5.72687 42.9065 -49.8014 -1.67846 208.749 PRESSAVG: 4783000 -16.0653 7.1245 23.3861 7.12448 22.7545 2.87014 23.3861 2.87014 5.65522 GPRESSAVG: 4783000 -16.1121 7.02555 23.3768 7.60198 22.6288 2.68168 23.7695 2.73724 6.04779 TIMING: 4783000 CPU: 12466.6, 0.00256046/step Wall: 12466.6, 0.00256046/step, 3.71054 hours remaining, 210.542969 MB of memory in use. ENERGY: 4783000 621.7631 1807.9806 1699.4541 96.8256 -212518.2116 18320.2781 0.0000 0.0000 34298.9966 -155672.9135 297.4587 -189971.9102 -155583.3664 298.4841 7.5702 43.2342 561913.8901 4.1148 4.1882 PRESSURE: 4784000 85.7564 -125.035 -61.5345 -125.035 -45.3838 -166.286 -61.535 -166.287 167.189 GPRESSURE: 4784000 155.856 -196.58 8.48837 -139.137 -44.7344 -153.883 -53.5906 -187.68 195.773 PRESSAVG: 4784000 -29.23 -9.34962 20.161 -9.34959 5.03689 -21.8486 20.161 -21.8486 21.0304 GPRESSAVG: 4784000 -29.1976 -9.32616 20.6345 -9.27356 5.31345 -21.6971 19.8593 -21.8178 20.9456 TIMING: 4784000 CPU: 12469.1, 0.00256143/step Wall: 12469.1, 0.00256143/step, 3.71123 hours remaining, 210.542969 MB of memory in use. ENERGY: 4784000 652.9081 1855.2285 1752.8170 90.4670 -212850.8466 18584.5596 0.0000 0.0000 34344.3784 -155570.4879 297.8523 -189914.8664 -155478.1586 298.6238 69.1873 102.2982 562117.1659 -1.0543 -0.9795 LDB: ============= START OF LOAD BALANCING ============== 12473.2 LDB: ============== END OF LOAD BALANCING =============== 12473.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12473.2 LDB: ============= START OF LOAD BALANCING ============== 12473.4 LDB: Largest compute 5840 load 0.021874 is 18.3% of average load 0.119359 LDB: Average compute 0.001330 is 1.1% of average load 0.119359 LDB: TIME 12473.4 LOAD: AVG 0.119359 MAX 0.164674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 12473.4 LOAD: AVG 0.119359 MAX 0.164674 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 12473.4 LOAD: AVG 0.119359 MAX 0.164674 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12473.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12473.4 PRESSURE: 4785000 -243.58 158.9 166.721 158.9 121.148 133.227 166.721 133.226 -232.078 GPRESSURE: 4785000 -207.238 198.149 159.946 108.715 118.461 154.939 174.525 113.409 -165.711 PRESSAVG: 4785000 28.2822 -28.764 -8.41126 -28.764 -2.53107 13.4702 -8.41124 13.4702 -16.0095 GPRESSAVG: 4785000 28.326 -28.8938 -8.72073 -28.8449 -2.5939 13.7655 -8.68429 13.1193 -16.0831 TIMING: 4785000 CPU: 12471.7, 0.00258383/step Wall: 12471.7, 0.00258383/step, 3.74297 hours remaining, 212.855469 MB of memory in use. ENERGY: 4785000 600.4454 1759.0623 1718.5528 99.1459 -212284.0555 18067.9659 0.0000 0.0000 34575.5496 -155463.3336 299.8571 -190038.8832 -155364.3094 298.8233 -118.1697 -84.8295 562580.9430 3.2472 3.2163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4785000 WRITING COORDINATES TO DCD FILE MD.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: 4786000 -229.204 -65.211 56.702 -65.212 -309.723 55.2129 56.7011 55.2142 -93.8658 GPRESSURE: 4786000 -192.454 -48.7203 155.628 -104.605 -250.742 4.69625 -53.0875 79.1942 -75.4381 PRESSAVG: 4786000 7.35999 22.9756 -13.7032 22.9755 -5.60569 7.48758 -13.7032 7.48759 10.7003 GPRESSAVG: 4786000 7.54424 23.5397 -13.7144 22.6746 -5.77901 7.37458 -13.4563 7.42677 10.7394 TIMING: 4786000 CPU: 12474.3, 0.00259858/step Wall: 12474.3, 0.00259858/step, 3.76361 hours remaining, 212.925781 MB of memory in use. ENERGY: 4786000 589.4419 1791.0764 1709.9889 106.5488 -212243.3062 18021.0057 0.0000 0.0000 34564.1097 -155461.1348 299.7579 -190025.2445 -155363.6929 299.4926 -210.9310 -172.8779 561598.6408 4.1515 4.1682 PRESSURE: 4787000 45.4048 14.7562 -223.51 14.7548 -67.8496 35.7231 -223.509 35.722 254.08 GPRESSURE: 4787000 60.7993 37.2042 -252.407 0.42864 -48.0808 -1.79619 -239.851 42.6057 313.302 PRESSAVG: 4787000 -25.9287 -2.75489 -24.2137 -2.75491 4.12642 12.0464 -24.2136 12.0464 0.889124 GPRESSAVG: 4787000 -25.9696 -2.76672 -24.3063 -2.49111 4.24715 11.7743 -24.0377 11.9656 0.666629 TIMING: 4787000 CPU: 12476.9, 0.00256426/step Wall: 12476.9, 0.00256426/step, 3.71319 hours remaining, 212.925781 MB of memory in use. ENERGY: 4787000 569.9765 1790.2675 1743.8777 94.4609 -212236.6924 18244.8682 0.0000 0.0000 34540.0962 -155253.1455 299.5496 -189793.2417 -155161.4562 299.2030 77.2116 108.6734 561056.8597 -6.9711 -7.0186 PRESSURE: 4788000 127.969 -77.3002 -66.8139 -77.2999 21.8735 -10.1486 -66.8144 -10.1482 -199.982 GPRESSURE: 4788000 210.984 -131.343 -59.9922 -67.9005 15.6253 -59.3155 -33.761 27.6913 -170.64 PRESSAVG: 4788000 -27.1226 -12.3389 -28.6711 -12.3389 38.1012 -20.1669 -28.6711 -20.1668 2.66428 GPRESSAVG: 4788000 -27.3121 -12.0233 -28.7397 -12.3202 38.3402 -20.3914 -28.6192 -20.1771 2.59632 TIMING: 4788000 CPU: 12479.4, 0.0025628/step Wall: 12479.4, 0.0025628/step, 3.71036 hours remaining, 212.925781 MB of memory in use. ENERGY: 4788000 592.8999 1806.5494 1726.3099 88.4917 -212159.5750 18183.0622 0.0000 0.0000 34302.1033 -155460.1587 297.4856 -189762.2619 -155365.0759 299.7690 -16.7130 18.6564 562289.0925 4.5476 4.5415 LDB: ============= START OF LOAD BALANCING ============== 12483.5 LDB: ============== END OF LOAD BALANCING =============== 12483.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12483.5 LDB: ============= START OF LOAD BALANCING ============== 12483.7 LDB: Largest compute 5840 load 0.022239 is 18.6% of average load 0.119322 LDB: Average compute 0.001322 is 1.1% of average load 0.119322 LDB: TIME 12483.7 LOAD: AVG 0.119322 MAX 0.162415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.664 MB LDB: TIME 12483.7 LOAD: AVG 0.119322 MAX 0.162415 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: TIME 12483.7 LOAD: AVG 0.119322 MAX 0.162415 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.734 MB LDB: ============== END OF LOAD BALANCING =============== 12483.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12483.7 PRESSURE: 4789000 67.0297 -63.3269 -6.74619 -63.3283 13.3781 -105.633 -6.74611 -105.632 63.3783 GPRESSURE: 4789000 129.651 76.7276 -12.6269 -78.4819 -41.4299 -98.3568 -97.431 -168.676 158.037 PRESSAVG: 4789000 13.798 12.5269 -10.7317 12.5269 -5.41456 -38.6237 -10.7317 -38.6237 -20.5859 GPRESSAVG: 4789000 13.7877 12.4525 -11.1081 12.3199 -5.6647 -38.3593 -10.9846 -38.4189 -20.501 TIMING: 4789000 CPU: 12482, 0.00257618/step Wall: 12482, 0.00257618/step, 3.72902 hours remaining, 211.484375 MB of memory in use. ENERGY: 4789000 589.8232 1754.0081 1737.1251 94.3954 -212236.9691 18396.0613 0.0000 0.0000 34076.6155 -155588.9405 295.5301 -189665.5560 -155497.5392 298.6115 47.9287 82.0859 562130.6241 -4.0675 -4.1260 WRITING COORDINATES TO DCD FILE MD.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: 4790000 -462.187 169.669 162.399 169.67 -100.939 2.33644 162.399 2.33619 -126.43 GPRESSURE: 4790000 -365.921 163.638 77.8143 135.103 -98.142 -4.11079 110.082 54.1136 -122.263 PRESSAVG: 4790000 21.0378 -16.4733 -5.10019 -16.4733 -32.2482 -6.5972 -5.1002 -6.5973 -0.294661 GPRESSAVG: 4790000 20.8403 -16.9708 -5.17043 -16.2795 -32.3601 -6.70825 -4.56504 -6.44897 -0.0562577 TIMING: 4790000 CPU: 12484.6, 0.0025704/step Wall: 12484.6, 0.0025704/step, 3.71994 hours remaining, 211.808594 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: 4790000 580.5100 1793.2882 1723.6725 101.8060 -212243.3191 18007.6744 0.0000 0.0000 34490.3864 -155545.9816 299.1185 -190036.3680 -155452.4960 298.7291 -229.8517 -195.4421 562422.3918 -3.8350 -3.8587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4790000 PRESSURE: 4791000 103.736 147.742 -96.1827 147.742 -143.899 157.26 -96.1837 157.258 204.242 GPRESSURE: 4791000 149.526 119.803 -199.976 84.041 -99.154 208.102 -46.9934 109.7 220.141 PRESSAVG: 4791000 22.9576 12.6861 -1.75053 12.6862 32.3464 -11.4546 -1.75055 -11.4546 -32.7134 GPRESSAVG: 4791000 22.723 12.8931 -1.73572 12.4003 32.7491 -11.7472 -1.93691 -11.7044 -32.7578 TIMING: 4791000 CPU: 12487.1, 0.00255492/step Wall: 12487.1, 0.00255492/step, 3.69682 hours remaining, 211.808594 MB of memory in use. ENERGY: 4791000 583.0614 1758.4359 1739.0846 100.7327 -212417.7413 18424.9408 0.0000 0.0000 34270.5358 -155540.9500 297.2119 -189811.4858 -155445.5924 299.1522 54.6932 90.1712 562068.3547 7.5302 7.5714 PRESSURE: 4792000 68.9185 224.001 132.137 224.002 254.531 47.7255 132.136 47.7263 198.868 GPRESSURE: 4792000 58.3104 189.148 149.867 311.343 277.57 106.63 75.8805 86.9647 278.083 PRESSAVG: 4792000 -11.9604 25.8892 -34.087 25.8892 -6.98752 -19.4574 -34.087 -19.4573 9.25082 GPRESSAVG: 4792000 -11.88 25.6931 -34.1023 25.9284 -7.12344 -19.3724 -34.2778 -19.3991 9.28624 TIMING: 4792000 CPU: 12489.7, 0.00256337/step Wall: 12489.7, 0.00256337/step, 3.70834 hours remaining, 211.808594 MB of memory in use. ENERGY: 4792000 592.2365 1755.6011 1756.8578 100.3582 -212342.5104 18508.9611 0.0000 0.0000 34299.8591 -155328.6365 297.4662 -189628.4956 -155230.2314 298.8847 174.1058 204.6545 561307.9504 -3.2324 -3.2391 LDB: ============= START OF LOAD BALANCING ============== 12493.7 LDB: ============== END OF LOAD BALANCING =============== 12493.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12493.7 LDB: ============= START OF LOAD BALANCING ============== 12494 LDB: Largest compute 5840 load 0.024305 is 20.4% of average load 0.119333 LDB: Average compute 0.001326 is 1.1% of average load 0.119333 LDB: TIME 12494 LOAD: AVG 0.119333 MAX 0.162751 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.543 MB LDB: TIME 12494 LOAD: AVG 0.119333 MAX 0.162751 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.688 MB LDB: TIME 12494 LOAD: AVG 0.119333 MAX 0.162751 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12494 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12494 PRESSURE: 4793000 58.4184 -112.722 76.0362 -112.723 -89.9652 181.803 76.036 181.803 291.141 GPRESSURE: 4793000 121.452 -106.026 -52.1436 -136.19 -65.9971 93.5993 57.2359 256.524 303.652 PRESSAVG: 4793000 20.8893 -4.06937 16.2056 -4.0694 19.7327 11.1414 16.2056 11.1414 -22.8252 GPRESSAVG: 4793000 20.8162 -3.53683 15.9693 -4.06138 19.9321 10.8583 16.5653 11.0671 -23.0883 TIMING: 4793000 CPU: 12492.3, 0.00257709/step Wall: 12492.3, 0.00257709/step, 3.72748 hours remaining, 210.464844 MB of memory in use. ENERGY: 4793000 592.5370 1754.3970 1754.4071 105.7875 -212333.5956 18447.4095 0.0000 0.0000 34628.9108 -155050.1468 300.3199 -189679.0576 -154957.8783 299.7266 86.5315 119.7022 562233.2150 5.9323 5.8867 PRESSURE: 4794000 -304.981 -41.5397 103.865 -41.5396 -34.1518 206.682 103.865 206.682 -189.367 GPRESSURE: 4794000 -242.895 30.3959 137.472 -69.1227 32.992 212.596 44.5476 235.708 -222.685 PRESSAVG: 4794000 -13.0666 11.7001 -8.34195 11.7 24.2864 8.1018 -8.34196 8.10179 -23.8758 GPRESSAVG: 4794000 -13.1101 11.2967 -7.7542 11.6404 24.3134 8.44845 -8.73312 8.23202 -23.9037 TIMING: 4794000 CPU: 12494.8, 0.0025683/step Wall: 12494.8, 0.0025683/step, 3.71404 hours remaining, 210.464844 MB of memory in use. ENERGY: 4794000 609.3281 1762.1333 1717.4790 98.1789 -211996.3805 18103.0756 0.0000 0.0000 34541.3790 -155164.8066 299.5608 -189706.1856 -155063.0875 299.6813 -176.1664 -144.1958 563055.5771 -4.2187 -4.2335 PRESSURE: 4795000 99.1635 -6.45813 38.9626 -6.4579 109.61 -136.717 38.9625 -136.717 -0.855776 GPRESSURE: 4795000 127.192 8.20127 11.3692 26.9484 131.875 -87.4304 63.3488 -96.6687 39.855 PRESSAVG: 4795000 1.66473 10.9144 -11.0024 10.9144 26.9305 6.1171 -11.0024 6.1171 -21.5448 GPRESSAVG: 4795000 1.55368 11.1529 -10.8198 10.6224 26.702 6.70358 -10.7989 5.77862 -21.1318 TIMING: 4795000 CPU: 12497.4, 0.00256605/step Wall: 12497.4, 0.00256605/step, 3.71007 hours remaining, 210.464844 MB of memory in use. ENERGY: 4795000 620.0254 1789.0010 1715.8955 100.5334 -212180.9497 18348.5048 0.0000 0.0000 34665.2861 -154941.7034 300.6353 -189606.9895 -154853.3310 299.8585 69.3059 99.6406 563292.3177 2.3501 2.3746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4795000 WRITING VELOCITIES TO RESTART FILE AT STEP 4795000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4795000 WRITING COORDINATES TO RESTART FILE AT STEP 4795000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4796000 139.945 -233.142 -123.426 -233.141 67.6693 80.0019 -123.427 80.0008 173.957 GPRESSURE: 4796000 152.857 -340.529 -122.939 -207.5 121.529 71.1151 -108.341 68.9839 205.559 PRESSAVG: 4796000 7.2129 -26.1458 -18.2699 -26.1458 -33.7137 -30.9165 -18.2699 -30.9165 23.6353 GPRESSAVG: 4796000 7.00971 -26.1944 -18.8944 -25.3713 -33.5102 -31.2024 -17.9974 -30.761 23.5261 TIMING: 4796000 CPU: 12500.1, 0.00264215/step Wall: 12500.1, 0.00264215/step, 3.81938 hours remaining, 210.464844 MB of memory in use. ENERGY: 4796000 623.6993 1756.6127 1723.6336 104.2209 -212822.4320 18684.6135 0.0000 0.0000 34411.5876 -155518.0643 298.4351 -189929.6519 -155430.8756 299.2930 127.1906 159.9817 560449.7230 -0.9552 -0.9915 LDB: ============= START OF LOAD BALANCING ============== 12504.1 LDB: ============== END OF LOAD BALANCING =============== 12504.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12504.1 LDB: ============= START OF LOAD BALANCING ============== 12504.3 LDB: Largest compute 5840 load 0.021865 is 18.3% of average load 0.119369 LDB: Average compute 0.001329 is 1.1% of average load 0.119369 LDB: TIME 12504.3 LOAD: AVG 0.119369 MAX 0.159913 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.176 MB LDB: TIME 12504.3 LOAD: AVG 0.119369 MAX 0.159913 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: TIME 12504.3 LOAD: AVG 0.119369 MAX 0.159913 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: ============== END OF LOAD BALANCING =============== 12504.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12504.4 PRESSURE: 4797000 40.3693 -125.865 96.7702 -125.865 -112.673 74.2531 96.7705 74.2535 -129.368 GPRESSURE: 4797000 124.599 -73.8963 132.439 -100.487 -81.995 94.4032 78.7469 129.114 -150.854 PRESSAVG: 4797000 19.55 -0.318264 7.10739 -0.318278 -6.56418 -17.669 7.10737 -17.6689 -5.31167 GPRESSAVG: 4797000 19.7257 -0.0764768 7.24827 -0.687101 -6.66174 -17.2868 7.40037 -18.0044 -5.56915 TIMING: 4797000 CPU: 12502.6, 0.00257417/step Wall: 12502.6, 0.00257417/step, 3.72039 hours remaining, 210.746094 MB of memory in use. ENERGY: 4797000 623.4258 1790.3889 1729.5089 104.5849 -212502.9609 18305.3969 0.0000 0.0000 34349.0412 -155600.6144 297.8927 -189949.6556 -155502.2773 298.9470 -67.2239 -36.0833 561744.2327 2.5581 2.4983 PRESSURE: 4798000 -21.6496 -128.155 79.6987 -128.155 -170.039 147.377 79.6981 147.377 128.984 GPRESSURE: 4798000 -6.09503 -4.80691 -18.8141 -117.189 -137.671 227.623 22.7894 142.312 164.588 PRESSAVG: 4798000 -11.9294 22.2762 -12.8733 22.2762 11.9822 16.7345 -12.8734 16.7345 -17.3961 GPRESSAVG: 4798000 -12.2285 22.3969 -12.8694 22.6651 12.0538 16.9952 -12.9297 16.7102 -17.2229 TIMING: 4798000 CPU: 12505.2, 0.00255859/step Wall: 12505.2, 0.00255859/step, 3.69716 hours remaining, 210.746094 MB of memory in use. ENERGY: 4798000 626.4287 1759.7364 1741.7508 98.3890 -212456.6984 18401.9334 0.0000 0.0000 34343.0263 -155485.4339 297.8405 -189828.4602 -155391.7674 298.8855 -20.9016 6.9406 562501.6804 -5.7811 -5.7992 PRESSURE: 4799000 48.0127 127.066 19.8585 127.065 102.52 -71.9097 19.8597 -71.9102 108.242 GPRESSURE: 4799000 58.3274 49.8264 -4.28575 67.8571 184.667 -44.9773 31.0096 -2.10657 109.479 PRESSAVG: 4799000 -6.26611 43.4515 8.84525 43.4516 -1.79889 7.17175 8.84529 7.17171 14.9355 GPRESSAVG: 4799000 -6.18378 43.7711 9.17728 43.0358 -1.73895 6.88954 8.36977 7.38867 14.7813 TIMING: 4799000 CPU: 12507.7, 0.00255963/step Wall: 12507.7, 0.00255963/step, 3.69795 hours remaining, 210.746094 MB of memory in use. ENERGY: 4799000 603.4725 1813.4576 1724.9940 96.3332 -212672.7656 18534.0243 0.0000 0.0000 34465.9170 -155434.5671 298.9063 -189900.4841 -155349.4326 298.8647 86.2583 117.4911 560839.2983 2.2902 2.2862 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4800000 WRITING COORDINATES TO RESTART FILE AT STEP 4800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4800000 159.222 32.5086 4.37475 32.5085 105.663 13.7714 4.37346 13.7705 -57.5486 GPRESSURE: 4800000 233.171 96.9726 -6.90007 12.5876 119.961 -23.8723 -46.3697 -31.9216 -43.4265 PRESSAVG: 4800000 30.8081 -11.7492 14.8415 -11.7492 21.1169 10.8069 14.8415 10.8068 -41.4469 GPRESSAVG: 4800000 30.7394 -11.6079 14.4288 -11.8597 20.8993 10.3765 15.2454 10.8846 -41.0816 TIMING: 4800000 CPU: 12510.4, 0.0026376/step Wall: 12510.4, 0.0026376/step, 3.80987 hours remaining, 210.746094 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: 4800000 588.9809 1794.7207 1773.2888 109.4674 -212444.6609 18374.7393 0.0000 0.0000 34508.8589 -155294.6050 299.2787 -189803.4639 -155201.3326 299.2532 69.1120 103.2351 562827.1425 3.4927 3.5190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800000 WRITING VELOCITIES TO RESTART FILE AT STEP 4800000 FINISHED WRITING RESTART VELOCITIES 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 5839 load 0.021623 is 18.1% of average load 0.119376 LDB: Average compute 0.001330 is 1.1% of average load 0.119376 LDB: TIME 12514.7 LOAD: AVG 0.119376 MAX 0.159445 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 12514.7 LOAD: AVG 0.119376 MAX 0.159445 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 12514.7 LOAD: AVG 0.119376 MAX 0.159445 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB 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: 4801000 44.6212 -16.1961 59.7559 -16.196 83.4522 -5.32109 59.7555 -5.32156 -60.6544 GPRESSURE: 4801000 25.5714 76.6218 -39.1165 -78.617 159.167 -29.6765 73.862 -14.4863 -3.1049 PRESSAVG: 4801000 -49.7889 10.6129 -5.71682 10.6129 9.5469 3.63941 -5.71679 3.63939 27.6189 GPRESSAVG: 4801000 -49.7812 10.2275 -5.72666 10.7649 9.89485 4.38691 -5.90595 3.30062 27.3103 TIMING: 4801000 CPU: 12513, 0.00257768/step Wall: 12513, 0.00257768/step, 3.72261 hours remaining, 213.117188 MB of memory in use. ENERGY: 4801000 599.7779 1799.1078 1737.8471 104.5941 -212163.8730 18262.7999 0.0000 0.0000 34410.8705 -155248.8758 298.4289 -189659.7463 -155157.5252 299.6859 22.4730 60.5444 562065.8147 -4.2077 -4.1920 PRESSURE: 4802000 -191.15 142.145 47.5242 142.146 -188.837 182.136 47.524 182.136 -8.73657 GPRESSURE: 4802000 -174.369 47.0753 71.5028 157.528 -138.745 126.674 31.6679 245.807 27.2757 PRESSAVG: 4802000 -6.48851 -2.21883 -11.0703 -2.21884 28.2924 31.9307 -11.0703 31.9307 -35.3605 GPRESSAVG: 4802000 -6.26415 -2.28382 -10.654 -2.53808 28.041 31.5477 -11.0025 32.4777 -35.4206 TIMING: 4802000 CPU: 12515.5, 0.00255786/step Wall: 12515.5, 0.00255786/step, 3.69326 hours remaining, 213.117188 MB of memory in use. ENERGY: 4802000 599.6022 1811.8689 1731.0165 108.7780 -212172.2418 18163.4346 0.0000 0.0000 34358.7847 -155398.7569 297.9772 -189757.5416 -155304.9487 299.3408 -129.5745 -95.2797 562453.0700 -4.5189 -4.5479 PRESSURE: 4803000 9.68872 163.233 -17.9507 163.234 21.3213 6.67266 -17.9505 6.67056 -14.0919 GPRESSURE: 4803000 17.5313 201.6 4.85834 144.259 114.329 42.051 35.1831 -2.03595 -21.1092 PRESSAVG: 4803000 21.4677 7.87229 20.1796 7.8723 -6.01215 -8.14545 20.1796 -8.14547 -18.8589 GPRESSAVG: 4803000 21.5088 8.42631 19.8534 8.05926 -6.2165 -8.11839 20.4945 -8.7868 -18.7113 TIMING: 4803000 CPU: 12518.1, 0.00255725/step Wall: 12518.1, 0.00255725/step, 3.69168 hours remaining, 213.117188 MB of memory in use. ENERGY: 4803000 574.0631 1801.1711 1744.8631 96.6449 -212367.1925 18281.2119 0.0000 0.0000 34360.5521 -155508.6863 297.9925 -189869.2384 -155421.4468 299.0714 5.6394 36.9171 562911.0948 -1.1344 -1.1397 PRESSURE: 4804000 -14.2812 73.3108 -56.0734 73.3119 25.523 -131.448 -56.0743 -131.447 -80.537 GPRESSURE: 4804000 33.2963 118 14.326 23.7377 26.2549 -112.298 -11.314 -173.905 -21.3607 PRESSAVG: 4804000 32.4459 -13.4789 5.39274 -13.4789 -2.94957 -19.281 5.39273 -19.2809 -25.8079 GPRESSAVG: 4804000 32.4688 -13.8674 5.40398 -13.5543 -2.68666 -19.2642 5.47358 -18.9377 -25.9307 TIMING: 4804000 CPU: 12520.6, 0.00256487/step Wall: 12520.6, 0.00256487/step, 3.70197 hours remaining, 213.117188 MB of memory in use. ENERGY: 4804000 580.6948 1787.4857 1738.0022 85.9219 -212397.9549 18186.6577 0.0000 0.0000 34623.0981 -155396.0945 300.2695 -190019.1926 -155304.1364 299.1248 -23.0984 12.7302 560713.2089 1.2295 1.2838 LDB: ============= START OF LOAD BALANCING ============== 12524.7 LDB: ============== END OF LOAD BALANCING =============== 12524.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12524.7 LDB: ============= START OF LOAD BALANCING ============== 12524.9 LDB: Largest compute 5839 load 0.020380 is 17.1% of average load 0.119317 LDB: Average compute 0.001327 is 1.1% of average load 0.119317 LDB: TIME 12524.9 LOAD: AVG 0.119317 MAX 0.164097 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.465 MB LDB: TIME 12524.9 LOAD: AVG 0.119317 MAX 0.164097 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.48 MB LDB: TIME 12524.9 LOAD: AVG 0.119317 MAX 0.164097 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.48 MB LDB: ============== END OF LOAD BALANCING =============== 12524.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12524.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4805000 WRITING COORDINATES TO RESTART FILE AT STEP 4805000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4805000 -7.9136 89.088 138.252 89.0894 8.92467 -81.793 138.253 -81.7928 -80.2775 GPRESSURE: 4805000 -25.6205 96.7091 186.989 185.386 21.9981 -53.9706 128.467 -29.2495 35.9208 PRESSAVG: 4805000 -4.65044 19.7941 -37.1021 19.7941 9.45772 17.9753 -37.1021 17.9753 2.90443 GPRESSAVG: 4805000 -4.43406 20.439 -36.7101 19.4581 8.98336 17.8869 -36.6364 18.3377 3.16191 TIMING: 4805000 CPU: 12523.2, 0.00258781/step Wall: 12523.2, 0.00258781/step, 3.73435 hours remaining, 210.546875 MB of memory in use. ENERGY: 4805000 593.2246 1762.8336 1740.6609 90.1297 -212109.6156 18250.9567 0.0000 0.0000 34671.7780 -155000.0321 300.6916 -189671.8101 -154905.3992 299.5575 -26.4221 10.7661 563535.0501 2.5706 2.5704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4805000 WRITING VELOCITIES TO RESTART FILE AT STEP 4805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4806000 -14.8431 191.463 100.794 191.462 131.714 -48.1089 100.792 -48.1097 -162.496 GPRESSURE: 4806000 55.2351 146.481 69.0673 120.863 129.708 -0.633954 152.499 -146.927 -133.194 PRESSAVG: 4806000 -13.5038 -15.0707 13.4359 -15.0707 12.4058 3.6261 13.4359 3.6261 -15.157 GPRESSAVG: 4806000 -13.7557 -15.8415 13.0001 -14.5275 12.8278 3.97433 13.0018 3.04395 -15.1682 TIMING: 4806000 CPU: 12525.8, 0.00256547/step Wall: 12525.8, 0.00256547/step, 3.70141 hours remaining, 210.546875 MB of memory in use. ENERGY: 4806000 609.5322 1844.2064 1734.4817 105.1842 -212521.0618 18293.7425 0.0000 0.0000 34514.2197 -155419.6951 299.3252 -189933.9149 -155329.3226 299.6131 -15.2082 17.2497 561281.4097 -5.4183 -5.3654 PRESSURE: 4807000 -16.6729 110.812 -173.321 110.813 -362.662 123.74 -173.32 123.74 -124.558 GPRESSURE: 4807000 3.14291 44.8 -93.9901 80.7472 -307.647 96.8505 -290.125 152.382 -94.3256 PRESSAVG: 4807000 25.8239 -2.89606 8.26745 -2.89605 -25.2262 17.5047 8.26746 17.5047 14.2499 GPRESSAVG: 4807000 25.9503 -2.55491 8.58815 -2.86203 -25.2141 16.9817 8.64943 17.7891 14.238 TIMING: 4807000 CPU: 12528.4, 0.0025638/step Wall: 12528.4, 0.0025638/step, 3.69829 hours remaining, 210.546875 MB of memory in use. ENERGY: 4807000 603.9184 1784.0680 1742.7297 100.3725 -212030.7919 18038.5353 0.0000 0.0000 34315.0260 -155446.1419 297.5977 -189761.1679 -155347.1393 299.0289 -167.9644 -132.9431 562931.6442 4.9492 4.9914 PRESSURE: 4808000 114.905 -78.806 142.12 -78.8064 135.032 -41.8974 142.12 -41.8988 31.4295 GPRESSURE: 4808000 93.22 -116.31 -0.667589 -64.5975 218.658 -16.3008 185.314 -63.6705 63.6045 PRESSAVG: 4808000 1.7234 -17.0447 6.87545 -17.0446 -15.9115 10.7223 6.87543 10.7223 5.52231 GPRESSAVG: 4808000 1.81902 -17.5016 6.79656 -16.5832 -15.9132 10.7884 6.5848 11.1154 5.53476 TIMING: 4808000 CPU: 12530.9, 0.00256048/step Wall: 12530.9, 0.00256048/step, 3.69279 hours remaining, 210.546875 MB of memory in use. ENERGY: 4808000 624.2832 1808.1622 1738.0501 106.3456 -212431.8439 18512.1759 0.0000 0.0000 34649.6965 -154993.1304 300.5001 -189642.8269 -154901.6305 299.8812 93.7888 125.1607 562926.2641 -2.8886 -2.8531 LDB: ============= START OF LOAD BALANCING ============== 12534.9 LDB: ============== END OF LOAD BALANCING =============== 12534.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12535 LDB: ============= START OF LOAD BALANCING ============== 12535.2 LDB: Largest compute 5840 load 0.022996 is 19.3% of average load 0.119242 LDB: Average compute 0.001330 is 1.1% of average load 0.119242 LDB: TIME 12535.2 LOAD: AVG 0.119242 MAX 0.162284 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.09 MB LDB: TIME 12535.2 LOAD: AVG 0.119242 MAX 0.162284 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: TIME 12535.2 LOAD: AVG 0.119242 MAX 0.162284 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12535.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12535.2 PRESSURE: 4809000 -110.694 -99.576 26.9266 -99.576 -278.147 -154.775 26.9257 -154.775 -68.2206 GPRESSURE: 4809000 -91.5929 -113.637 62.8221 -135.316 -265.507 -142.251 21.4306 -148.963 -1.5065 PRESSAVG: 4809000 -27.477 14.5769 -28.6468 14.5769 17.5263 4.65595 -28.6467 4.65596 12.7786 GPRESSAVG: 4809000 -27.5876 15.095 -28.7064 14.2358 17.2061 4.75735 -28.6403 4.73125 13.2093 TIMING: 4809000 CPU: 12533.5, 0.00257018/step Wall: 12533.5, 0.00257018/step, 3.70605 hours remaining, 211.058594 MB of memory in use. ENERGY: 4809000 633.6854 1808.1985 1750.4923 100.8384 -211817.5792 18042.8153 0.0000 0.0000 34383.5138 -155098.0353 298.1917 -189481.5492 -155006.3972 300.1997 -152.3539 -119.5353 563784.8956 0.9427 0.9426 PRESSURE: 4810000 33.8398 44.7989 22.7595 44.7981 -249.649 126.492 22.7597 126.492 -245.026 GPRESSURE: 4810000 59.0137 77.4458 -23.9493 -30.9663 -230.856 91.0864 -34.0098 104.471 -193.651 PRESSAVG: 4810000 -30.1996 -11.0333 -7.09837 -11.0333 7.10111 -27.1164 -7.0983 -27.1164 35.3489 GPRESSAVG: 4810000 -30.0133 -11.373 -7.08894 -10.5516 7.26977 -27.1807 -6.7276 -26.9707 35.0382 TIMING: 4810000 CPU: 12536.1, 0.00256825/step Wall: 12536.1, 0.00256825/step, 3.70256 hours remaining, 211.257812 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: 4810000 600.2284 1820.4487 1735.1672 94.7177 -211889.7954 17857.6384 0.0000 0.0000 34443.2824 -155338.3126 298.7100 -189781.5950 -155248.0351 299.3717 -153.6116 -121.8313 563360.2949 4.0835 4.0982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4810000 WRITING COORDINATES TO DCD FILE MD.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 -356.948 -50.1895 -44.6733 -50.1891 -9.33604 -132.381 -44.6726 -132.381 -267.276 GPRESSURE: 4811000 -305.748 -68.0754 -55.2145 -78.2613 24.6808 -59.3061 48.2873 -104.699 -251.636 PRESSAVG: 4811000 -30.5689 -4.40292 10.7358 -4.40291 12.67 4.73484 10.7358 4.73488 22.7091 GPRESSAVG: 4811000 -30.9249 -3.94274 10.729 -4.96038 12.5017 4.67302 10.6178 4.46672 22.7322 TIMING: 4811000 CPU: 12538.9, 0.00285215/step Wall: 12538.9, 0.00285215/step, 4.11106 hours remaining, 211.382812 MB of memory in use. ENERGY: 4811000 585.3187 1841.2203 1737.7746 107.1393 -211762.7916 17916.6852 0.0000 0.0000 34313.2289 -155261.4246 297.5821 -189574.6535 -155163.9914 299.6238 -211.1868 -177.5678 564329.9518 1.6034 1.4363 PRESSURE: 4812000 138.487 -23.6996 -211.872 -23.7013 -89.6086 -38.9924 -211.872 -38.9914 171.792 GPRESSURE: 4812000 153.176 0.780655 -154.877 -104.893 -65.7357 -45.899 -212.599 -9.1133 225.355 PRESSAVG: 4812000 34.2961 -16.6873 7.52473 -16.6873 -35.6752 -28.0181 7.52472 -28.018 -6.84397 GPRESSAVG: 4812000 34.3098 -17.052 7.41683 -16.4468 -35.3419 -28.0929 7.81298 -28.0204 -7.12067 TIMING: 4812000 CPU: 12541.5, 0.00256096/step Wall: 12541.5, 0.00256096/step, 3.69062 hours remaining, 211.382812 MB of memory in use. ENERGY: 4812000 613.4341 1797.7745 1750.2585 108.3127 -212160.7650 18202.6078 0.0000 0.0000 34687.9485 -155000.4289 300.8319 -189688.3774 -154904.9143 299.6631 73.5567 104.2651 561411.8493 -2.7410 -2.7176 LDB: ============= START OF LOAD BALANCING ============== 12545.5 LDB: ============== END OF LOAD BALANCING =============== 12545.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12545.5 LDB: ============= START OF LOAD BALANCING ============== 12545.8 LDB: Largest compute 5839 load 0.023492 is 19.7% of average load 0.119238 LDB: Average compute 0.001334 is 1.1% of average load 0.119238 LDB: TIME 12545.8 LOAD: AVG 0.119238 MAX 0.16346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 12545.8 LOAD: AVG 0.119238 MAX 0.16346 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.621 MB LDB: TIME 12545.8 LOAD: AVG 0.119238 MAX 0.16346 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.621 MB LDB: ============== END OF LOAD BALANCING =============== 12545.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12545.8 PRESSURE: 4813000 -37.8257 51.2546 42.4968 51.2567 242.587 -45.5391 42.497 -45.5392 -87.7979 GPRESSURE: 4813000 13.3005 128.115 10.001 -42.108 279.368 -121.836 155.278 17.7004 -81.9776 PRESSAVG: 4813000 10.3633 -19.1613 5.00496 -19.1613 19.4951 -33.7789 5.00497 -33.7789 -25.7881 GPRESSAVG: 4813000 10.6607 -19.1733 5.24372 -19.7449 19.0485 -33.3365 4.41675 -34.0207 -25.5572 TIMING: 4813000 CPU: 12544, 0.00258028/step Wall: 12544, 0.00258028/step, 3.71776 hours remaining, 211.183594 MB of memory in use. ENERGY: 4813000 608.1241 1774.9154 1732.1167 100.1293 -212132.5867 18431.0301 0.0000 0.0000 34415.9885 -155070.2826 298.4733 -189486.2711 -154983.4240 300.4751 38.9879 70.2302 562969.3125 1.3568 1.3840 PRESSURE: 4814000 -2.17022 16.6846 -70.9545 16.6853 -265.049 71.7089 -70.9538 71.7091 -319.316 GPRESSURE: 4814000 -9.5135 75.4875 -142.277 -54.7526 -241.104 93.6232 -114.281 43.8536 -233.091 PRESSAVG: 4814000 33.2233 -18.2536 -19.0248 -18.2537 -19.3922 17.1515 -19.0248 17.1515 -4.21522 GPRESSAVG: 4814000 33.0708 -18.6506 -18.9471 -17.782 -19.1967 16.6167 -18.6781 17.5129 -4.32255 TIMING: 4814000 CPU: 12546.6, 0.00256526/step Wall: 12546.6, 0.00256526/step, 3.6954 hours remaining, 211.183594 MB of memory in use. ENERGY: 4814000 605.3111 1673.4062 1707.0329 96.8489 -211843.6365 17790.1745 0.0000 0.0000 34583.4868 -155387.3761 299.9259 -189970.8629 -155284.2562 299.6528 -195.5117 -161.2360 561815.4303 3.2053 3.1838 WRITING COORDINATES TO DCD FILE MD.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: 4815000 -194.977 -45.116 119.951 -45.1169 -24.2805 81.5538 119.95 81.5553 -47.2486 GPRESSURE: 4815000 -123.553 48.1919 60.4046 -107.543 -8.34686 28.1417 131.799 84.4811 -38.8762 PRESSAVG: 4815000 -0.150871 17.5263 15.342 17.5263 -3.52167 -13.3303 15.3419 -13.3303 23.1191 GPRESSAVG: 4815000 -0.112077 17.5552 15.3752 17.5719 -3.40546 -13.2311 15.1156 -13.4764 22.787 TIMING: 4815000 CPU: 12549.2, 0.00259793/step Wall: 12549.2, 0.00259793/step, 3.74175 hours remaining, 211.183594 MB of memory in use. ENERGY: 4815000 591.0974 1776.9527 1732.8111 97.3943 -212031.9727 17996.9626 0.0000 0.0000 34340.8153 -155495.9394 297.8214 -189836.7546 -155407.7670 298.6562 -88.8352 -56.9253 559942.0891 6.4822 6.4231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4815000 PRESSURE: 4816000 143.347 17.1026 183.083 17.1012 130.618 -23.1636 183.084 -23.1646 110.84 GPRESSURE: 4816000 194.5 100.823 192.032 14.5932 169.132 -24.8969 150.566 29.1067 112.225 PRESSAVG: 4816000 11.9936 15.2503 1.07767 15.2503 16.9568 -17.4821 1.07766 -17.4821 -24.6765 GPRESSAVG: 4816000 11.8588 15.4851 1.35456 14.9053 17.0929 -16.7483 1.32699 -17.5887 -24.7118 TIMING: 4816000 CPU: 12551.8, 0.00256844/step Wall: 12551.8, 0.00256844/step, 3.69855 hours remaining, 211.183594 MB of memory in use. ENERGY: 4816000 567.8712 1690.9691 1737.2637 105.0010 -212551.6223 18474.5851 0.0000 0.0000 34535.2286 -155440.7036 299.5074 -189975.9322 -155344.8416 299.1988 128.2685 158.6189 560489.8845 1.4247 1.4133 LDB: ============= START OF LOAD BALANCING ============== 12555.8 LDB: ============== END OF LOAD BALANCING =============== 12555.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12555.8 LDB: ============= START OF LOAD BALANCING ============== 12556.1 LDB: Largest compute 5840 load 0.023253 is 19.5% of average load 0.119272 LDB: Average compute 0.001332 is 1.1% of average load 0.119272 LDB: TIME 12556.1 LOAD: AVG 0.119272 MAX 0.162686 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.605 MB LDB: TIME 12556.1 LOAD: AVG 0.119272 MAX 0.162686 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: TIME 12556.1 LOAD: AVG 0.119272 MAX 0.162686 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12556.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12556.1 PRESSURE: 4817000 -264.906 -81.7759 108.833 -81.7766 -219.561 127.557 108.833 127.556 21.1842 GPRESSURE: 4817000 -204.254 -123.863 64.7444 -121.883 -229.277 147.781 123.315 117.979 84.1811 PRESSAVG: 4817000 -39.6546 -14.0663 10.5081 -14.0663 9.35504 0.701641 10.508 0.70165 48.3106 GPRESSAVG: 4817000 -39.6497 -14.4929 10.3604 -13.8643 9.23323 0.298202 10.5488 0.749754 48.573 TIMING: 4817000 CPU: 12554.4, 0.00257287/step Wall: 12554.4, 0.00257287/step, 3.70422 hours remaining, 212.593750 MB of memory in use. ENERGY: 4817000 576.3835 1714.4690 1735.6416 99.0535 -212079.0485 18148.1747 0.0000 0.0000 34692.9130 -155112.4133 300.8749 -189805.3263 -155020.9899 299.3196 -154.4275 -116.4499 562091.4780 6.0037 6.0522 PRESSURE: 4818000 70.6991 44.3986 -44.3266 44.3992 -80.6452 -64.7293 -44.3259 -64.7309 44.9061 GPRESSURE: 4818000 72.1253 0.402546 15.9506 43.5859 -28.2814 -35.7324 -100.736 -65.7759 92.5208 PRESSAVG: 4818000 9.63373 36.9779 -12.01 36.9779 -22.4856 9.70372 -12.01 9.70372 12.8983 GPRESSAVG: 4818000 9.61687 37.0787 -11.6705 36.7821 -22.5248 9.76749 -12.3253 9.88704 13.2 TIMING: 4818000 CPU: 12556.9, 0.00255991/step Wall: 12556.9, 0.00255991/step, 3.68485 hours remaining, 212.593750 MB of memory in use. ENERGY: 4818000 597.8777 1810.3813 1704.5662 92.8902 -212371.0693 18203.6995 0.0000 0.0000 34539.3880 -155422.2665 299.5435 -189961.6544 -155326.8006 299.5660 11.6533 45.4549 558953.8577 0.0155 0.0973 PRESSURE: 4819000 39.2016 -109.97 203.818 -109.97 -52.6146 -53.6846 203.818 -53.6843 -241.791 GPRESSURE: 4819000 13.8688 -67.0413 278.155 -137.315 11.997 -77.0696 153.316 -10.271 -186.409 PRESSAVG: 4819000 -9.04801 2.8929 -21.3978 2.8929 24.6052 3.73706 -21.3978 3.73704 14.7578 GPRESSAVG: 4819000 -8.92648 2.71873 -21.7732 3.13566 24.8638 4.14368 -21.1873 3.59633 14.6495 TIMING: 4819000 CPU: 12559.5, 0.00255404/step Wall: 12559.5, 0.00255404/step, 3.6757 hours remaining, 212.593750 MB of memory in use. ENERGY: 4819000 598.6996 1823.8063 1726.8192 113.7112 -212545.4960 18350.5194 0.0000 0.0000 34506.1373 -155425.8032 299.2551 -189931.9404 -155330.5745 299.0805 -85.0680 -53.5144 562823.7355 10.1050 10.1956 PRESSURE: 4820000 -146.793 67.7846 32.9169 67.7856 -138.187 -23.7365 32.9164 -23.7364 -109.254 GPRESSURE: 4820000 -98.1725 79.3279 50.1387 -69.59 -140.371 -90.7051 -30.103 -25.5428 -57.8015 PRESSAVG: 4820000 -15.337 -12.1002 -24.0646 -12.1002 42.4487 7.52967 -24.0645 7.52964 -2.03606 GPRESSAVG: 4820000 -15.2276 -11.9025 -24.0147 -12.4955 42.348 7.13977 -23.8157 7.72171 -1.93594 TIMING: 4820000 CPU: 12562, 0.00256197/step Wall: 12562, 0.00256197/step, 3.68639 hours remaining, 212.593750 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: 4820000 601.2287 1777.3702 1728.0943 99.4716 -212138.9270 18141.8128 0.0000 0.0000 34477.5560 -155313.3934 299.0072 -189790.9494 -155217.8713 299.5290 -131.4116 -98.7815 563112.2231 8.3585 8.3948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4820000 WRITING COORDINATES TO DCD FILE MD.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 ============== 12566.1 LDB: ============== END OF LOAD BALANCING =============== 12566.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12566.1 LDB: ============= START OF LOAD BALANCING ============== 12566.4 LDB: Largest compute 5840 load 0.022137 is 18.6% of average load 0.119296 LDB: Average compute 0.001331 is 1.1% of average load 0.119296 LDB: TIME 12566.4 LOAD: AVG 0.119296 MAX 0.165255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.172 MB LDB: TIME 12566.4 LOAD: AVG 0.119296 MAX 0.165255 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.172 MB LDB: TIME 12566.4 LOAD: AVG 0.119296 MAX 0.165255 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12566.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12566.4 PRESSURE: 4821000 -217.529 35.3683 113.037 35.3677 -60.3545 -132.023 113.038 -132.023 -188.657 GPRESSURE: 4821000 -134.977 25.8875 72.7499 26.9976 -45.7633 -165.57 93.0506 -59.6487 -180.937 PRESSAVG: 4821000 2.61925 17.5762 14.8639 17.5762 4.85437 23.6733 14.8639 23.6733 -10.6822 GPRESSAVG: 4821000 2.62904 17.4258 15.3952 17.589 4.68375 23.7098 14.2178 23.4702 -10.6046 TIMING: 4821000 CPU: 12564.7, 0.0026566/step Wall: 12564.7, 0.0026566/step, 3.82181 hours remaining, 210.542969 MB of memory in use. ENERGY: 4821000 609.8994 1715.9277 1707.4689 106.6431 -212209.8110 18045.6815 0.0000 0.0000 34689.5445 -155334.6457 300.8457 -190024.1903 -155235.5689 299.2987 -155.5135 -120.5591 562743.6146 -1.0695 -1.0973 PRESSURE: 4822000 267.145 20.548 14.8138 20.549 -14.0583 -214.49 14.8139 -214.488 24.608 GPRESSURE: 4822000 331.403 -23.7412 7.43733 -52.7991 19.3135 -177.525 -43.9314 -184.994 28.6024 PRESSAVG: 4822000 17.7256 44.3603 -19.5862 44.3604 13.4817 6.1359 -19.5862 6.13589 -3.08703 GPRESSAVG: 4822000 17.6613 44.1685 -20.1963 44.4388 13.5232 6.23596 -19.0169 5.98265 -3.22634 TIMING: 4822000 CPU: 12567.2, 0.00255806/step Wall: 12567.2, 0.00255806/step, 3.67935 hours remaining, 210.742188 MB of memory in use. ENERGY: 4822000 561.7416 1755.6735 1728.2416 100.7659 -212026.7805 18191.4709 0.0000 0.0000 34520.1491 -155168.7380 299.3766 -189688.8871 -155072.0017 298.5763 92.5649 126.4398 560497.4610 9.3734 9.3194 PRESSURE: 4823000 -176.031 -33.9951 -69.9103 -33.9941 -61.7577 111.918 -69.9104 111.918 -155.963 GPRESSURE: 4823000 -142.492 -12.8439 -128.423 -97.5588 -47.1995 169.059 12.8606 53.7429 -104.55 PRESSAVG: 4823000 -7.59918 10.0642 7.36355 10.0641 4.12849 -37.1087 7.36356 -37.1087 1.02566 GPRESSAVG: 4823000 -7.35772 10.362 7.70435 9.92834 4.10172 -37.1833 7.10406 -36.8961 1.05132 TIMING: 4823000 CPU: 12569.8, 0.00255408/step Wall: 12569.8, 0.00255408/step, 3.67291 hours remaining, 210.742188 MB of memory in use. ENERGY: 4823000 618.5161 1711.1718 1741.1288 103.2172 -212049.7791 18253.3275 0.0000 0.0000 34592.4770 -155029.9407 300.0039 -189622.4176 -154934.2385 299.6620 -131.2507 -98.0806 563995.8200 -0.8150 -0.7349 PRESSURE: 4824000 -96.0451 -94.4762 -150.4 -94.4767 0.531161 -141.05 -150.399 -141.049 -53.4348 GPRESSURE: 4824000 -105.082 -172.503 -143.985 -143.235 53.8852 -133.074 -117.668 -193.726 -1.39913 PRESSAVG: 4824000 18.2722 -0.816457 29.1253 -0.816467 16.9608 -23.8247 29.1253 -23.8247 -27.8962 GPRESSAVG: 4824000 18.0914 -1.07501 28.7083 -1.02539 17.2172 -23.7605 29.1277 -24.0308 -27.9147 TIMING: 4824000 CPU: 12572.4, 0.00255854/step Wall: 12572.4, 0.00255854/step, 3.67862 hours remaining, 210.742188 MB of memory in use. ENERGY: 4824000 600.7228 1809.6999 1709.9206 101.1793 -212415.5007 18316.6444 0.0000 0.0000 34558.3872 -155318.9464 299.7083 -189877.3336 -155218.0012 299.5692 -49.6496 -17.5320 562485.1177 2.4456 2.4646 LDB: ============= START OF LOAD BALANCING ============== 12576.4 LDB: ============== END OF LOAD BALANCING =============== 12576.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12576.4 LDB: ============= START OF LOAD BALANCING ============== 12576.6 LDB: Largest compute 5839 load 0.022424 is 18.8% of average load 0.119257 LDB: Average compute 0.001331 is 1.1% of average load 0.119257 LDB: TIME 12576.6 LOAD: AVG 0.119257 MAX 0.162906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.031 MB LDB: TIME 12576.6 LOAD: AVG 0.119257 MAX 0.162906 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: TIME 12576.7 LOAD: AVG 0.119257 MAX 0.162906 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: ============== END OF LOAD BALANCING =============== 12576.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12576.7 WRITING COORDINATES TO DCD FILE MD.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: 4825000 193.919 -19.0851 -33.992 -19.0856 -312.878 -30.8459 -33.9932 -30.8445 87.8947 GPRESSURE: 4825000 201.502 -57.2129 51.0989 -8.326 -233.899 -33.9887 -59.1548 -14.4239 98.7454 PRESSAVG: 4825000 5.64406 -5.16059 -15.7644 -5.16061 6.78228 -0.481774 -15.7644 -0.481725 -5.73091 GPRESSAVG: 4825000 5.5619 -5.22262 -15.6968 -4.8944 6.53974 -0.184671 -15.8363 -0.419003 -5.49423 TIMING: 4825000 CPU: 12575, 0.00262572/step Wall: 12575, 0.00262572/step, 3.77447 hours remaining, 210.742188 MB of memory in use. ENERGY: 4825000 601.5367 1727.2730 1755.0102 93.0695 -212181.9819 18199.1573 0.0000 0.0000 34426.7681 -155379.1671 298.5668 -189805.9353 -155287.0344 299.9530 -10.3550 22.1159 562724.3178 2.2318 2.2025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4825000 PRESSURE: 4826000 -264.453 -8.48015 105.421 -8.4802 12.4749 26.7798 105.422 26.7793 -373.011 GPRESSURE: 4826000 -260.838 48.699 68.7241 -0.555514 13.3823 62.2319 52.2296 -3.69732 -273.096 PRESSAVG: 4826000 -9.34386 1.8163 -2.09241 1.81635 36.1531 24.8207 -2.09239 24.8207 -19.0933 GPRESSAVG: 4826000 -8.87893 2.06763 -1.50909 1.84941 36.2557 24.4593 -2.38501 24.9053 -19.4235 TIMING: 4826000 CPU: 12577.6, 0.0025686/step Wall: 12577.6, 0.0025686/step, 3.69165 hours remaining, 210.742188 MB of memory in use. ENERGY: 4826000 615.2242 1815.4888 1746.8561 96.8477 -211945.6641 17955.2966 0.0000 0.0000 34600.5733 -155115.3775 300.0741 -189715.9507 -155020.8586 299.2103 -208.3298 -173.5172 562870.1022 2.5720 2.6511 PRESSURE: 4827000 -158.709 -35.0315 136.311 -35.0312 -6.34958 -30.0666 136.311 -30.0669 -227.79 GPRESSURE: 4827000 -119.791 -59.8045 181.526 -115.382 16.2769 -21.7181 98.2924 -33.7755 -186.694 PRESSAVG: 4827000 -15.7403 16.8261 -19.4125 16.8261 12.9563 8.77314 -19.4125 8.77316 3.12305 GPRESSAVG: 4827000 -16.1055 16.7125 -19.7895 16.9177 13.0858 8.8972 -18.9524 8.42568 3.30305 TIMING: 4827000 CPU: 12580.1, 0.00257261/step Wall: 12580.1, 0.00257261/step, 3.6967 hours remaining, 210.742188 MB of memory in use. ENERGY: 4827000 566.7315 1840.6439 1723.2321 100.0806 -211692.4858 17896.0773 0.0000 0.0000 34628.5326 -154937.1878 300.3166 -189565.7204 -154843.3963 300.7160 -130.9495 -96.7361 563293.0066 0.1130 0.0945 PRESSURE: 4828000 160.784 -197.738 180.918 -197.738 234.903 -76.6636 180.918 -76.6638 148.258 GPRESSURE: 4828000 157.926 -181.904 146.109 -213.021 247.517 -65.0487 142.883 -153.294 237.305 PRESSAVG: 4828000 35.057 5.22142 5.94286 5.22142 1.42047 12.7696 5.9429 12.7695 -41.2476 GPRESSAVG: 4828000 35.1603 5.0166 5.67358 5.24666 1.06523 12.4974 5.05553 12.6413 -41.2279 TIMING: 4828000 CPU: 12582.7, 0.00256226/step Wall: 12582.7, 0.00256225/step, 3.68111 hours remaining, 210.742188 MB of memory in use. ENERGY: 4828000 605.2643 1792.9444 1749.0313 108.7441 -212550.3600 18515.0804 0.0000 0.0000 34809.3115 -154969.9839 301.8844 -189779.2954 -154876.8479 300.1657 181.3150 214.2492 560234.8020 -1.5901 -1.6675 LDB: ============= START OF LOAD BALANCING ============== 12586.7 LDB: ============== END OF LOAD BALANCING =============== 12586.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12586.7 LDB: ============= START OF LOAD BALANCING ============== 12587 LDB: Largest compute 5839 load 0.022015 is 18.5% of average load 0.119216 LDB: Average compute 0.001336 is 1.1% of average load 0.119216 LDB: TIME 12587 LOAD: AVG 0.119216 MAX 0.159788 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.031 MB LDB: TIME 12587 LOAD: AVG 0.119216 MAX 0.159788 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: TIME 12587 LOAD: AVG 0.119216 MAX 0.159788 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12587 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 PRESSURE: 4829000 53.6807 123.724 247.866 123.724 112.909 -6.8962 247.867 -6.8965 1.67584 GPRESSURE: 4829000 118.839 106.464 282.332 103.855 187.229 57.1529 196.059 -7.03419 -46.4433 PRESSAVG: 4829000 -7.19531 -13.9631 13.6175 -13.9631 2.25529 3.38687 13.6175 3.38687 0.724329 GPRESSAVG: 4829000 -7.36573 -13.779 13.8526 -13.848 2.24997 3.49395 13.7906 3.83596 0.808748 TIMING: 4829000 CPU: 12585.3, 0.00257331/step Wall: 12585.3, 0.00257331/step, 3.69628 hours remaining, 211.054688 MB of memory in use. ENERGY: 4829000 594.6597 1790.0528 1724.4678 116.6688 -212188.0589 18188.2013 0.0000 0.0000 34651.3193 -155122.6891 300.5142 -189774.0084 -155028.8970 299.7254 56.0885 86.5416 561011.5996 -1.4052 -1.4357 WRITING COORDINATES TO DCD FILE MD.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: 4830000 26.3643 -114.605 91.419 -114.603 -176.43 -6.63022 91.4194 -6.62804 82.6819 GPRESSURE: 4830000 53.8762 -108.884 174.116 -97.4137 -172.207 -69.9849 71.0256 -11.1336 142.812 PRESSAVG: 4830000 4.07166 -25.1103 42.3726 -25.1103 11.4167 17.1723 42.3726 17.1723 -14.2448 GPRESSAVG: 4830000 3.88074 -24.8204 42.2981 -25.2839 11.5006 16.9806 42.3577 17.2583 -14.4388 TIMING: 4830000 CPU: 12587.9, 0.00268396/step Wall: 12587.9, 0.00268396/step, 3.85446 hours remaining, 211.257812 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 567.8857 1753.1725 1703.5081 100.1683 -211950.0917 17921.6124 0.0000 0.0000 34740.4743 -155163.2704 301.2874 -189903.7448 -155058.1768 299.8557 -22.4613 8.1606 559917.8708 0.4145 0.3142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4830000 PRESSURE: 4831000 -275.324 -93.9429 110.08 -93.9427 -263.584 -142.091 110.08 -142.091 -71.1756 GPRESSURE: 4831000 -193.845 -175.195 95.0598 3.35894 -188.656 -89.7063 99.1128 -104.144 -128.955 PRESSAVG: 4831000 26.2731 -21.3375 4.65515 -21.3375 -59.6247 8.13053 4.65518 8.13058 28.2439 GPRESSAVG: 4831000 26.1814 -21.6274 4.69909 -20.9536 -59.1874 8.29307 4.80082 7.92709 28.0699 TIMING: 4831000 CPU: 12590.5, 0.00256884/step Wall: 12590.5, 0.00256884/step, 3.68842 hours remaining, 211.257812 MB of memory in use. ENERGY: 4831000 601.7844 1812.9427 1722.3386 97.5941 -212277.3851 18046.0004 0.0000 0.0000 34330.9867 -155665.7382 297.7361 -189996.7249 -155571.2708 299.4704 -203.3612 -170.4851 561041.8421 -1.7026 -1.6454 PRESSURE: 4832000 39.6356 -4.57698 39.881 -4.5762 91.3858 39.4395 39.8809 39.4396 103.824 GPRESSURE: 4832000 103.45 -17.741 -10.611 0.220623 97.3869 36.2558 47.4793 11.145 139.813 PRESSAVG: 4832000 7.51511 1.91732 -3.29592 1.91732 -12.8188 -3.77116 -3.29594 -3.77116 3.8212 GPRESSAVG: 4832000 7.25823 2.09186 -3.58636 1.49658 -12.7981 -3.97346 -3.60748 -3.83644 3.93324 TIMING: 4832000 CPU: 12593.1, 0.00257244/step Wall: 12593.1, 0.00257244/step, 3.69288 hours remaining, 211.257812 MB of memory in use. ENERGY: 4832000 615.4787 1777.2931 1725.4346 104.5281 -212424.3878 18430.2311 0.0000 0.0000 34162.9420 -155608.4801 296.2787 -189771.4221 -155514.9107 298.0954 78.2818 113.5501 560743.2687 -0.4942 -0.5356 LDB: ============= START OF LOAD BALANCING ============== 12597.1 LDB: ============== END OF LOAD BALANCING =============== 12597.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12597.1 LDB: ============= START OF LOAD BALANCING ============== 12597.4 LDB: Largest compute 5839 load 0.022325 is 18.7% of average load 0.119324 LDB: Average compute 0.001338 is 1.1% of average load 0.119324 LDB: TIME 12597.4 LOAD: AVG 0.119324 MAX 0.159089 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.824 MB LDB: TIME 12597.4 LOAD: AVG 0.119324 MAX 0.159089 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.824 MB LDB: TIME 12597.4 LOAD: AVG 0.119324 MAX 0.159089 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12597.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12597.4 PRESSURE: 4833000 -103.166 107.348 142.341 107.348 -45.5341 -62.645 142.34 -62.6454 330.729 GPRESSURE: 4833000 -54.8941 20.2029 133.895 85.781 -1.87924 -93.4886 220.138 -78.7614 338.29 PRESSAVG: 4833000 24.0327 -28.1942 4.65318 -28.1942 -18.6796 -27.6667 4.65317 -27.6667 18.349 GPRESSAVG: 4833000 24.4345 -28.4934 5.15116 -27.9438 -18.9567 -27.0997 4.49363 -27.3935 18.3553 TIMING: 4833000 CPU: 12595.7, 0.00257006/step Wall: 12595.7, 0.00257006/step, 3.68875 hours remaining, 212.082031 MB of memory in use. ENERGY: 4833000 592.4606 1705.2802 1742.6794 93.9672 -212504.1571 18314.3360 0.0000 0.0000 34647.8713 -155407.5624 300.4843 -190055.4337 -155310.7522 299.0702 60.6764 93.8388 560983.1793 7.9007 7.9443 PRESSURE: 4834000 -7.98078 76.8348 12.0511 76.8356 148.572 25.4842 12.052 25.4837 75.0883 GPRESSURE: 4834000 28.5884 30.7919 -75.1094 63.6781 141.858 -4.27589 9.30674 55.2402 146.603 PRESSAVG: 4834000 27.2688 -2.04952 4.06366 -2.04952 4.47745 2.4189 4.06367 2.41884 -14.301 GPRESSAVG: 4834000 27.2156 -1.96077 3.72409 -1.70746 4.57644 1.87708 4.39666 2.14458 -14.556 TIMING: 4834000 CPU: 12598.2, 0.00256094/step Wall: 12598.2, 0.00256094/step, 3.67495 hours remaining, 212.082031 MB of memory in use. ENERGY: 4834000 596.7337 1811.0724 1722.0771 108.3256 -212841.9245 18445.3228 0.0000 0.0000 34637.2011 -155521.1918 300.3918 -190158.3930 -155431.8837 299.3723 71.8933 105.6832 561112.3155 5.8151 5.7454 PRESSURE: 4835000 -162.654 99.9988 -38.7463 99.9989 -213.206 -61.6027 -38.7465 -61.6021 -153.92 GPRESSURE: 4835000 -142.31 118.025 -56.4254 161.742 -164.419 -103.957 -15.6567 -82.2497 -127.618 PRESSAVG: 4835000 6.59734 -1.08596 -15.9758 -1.08601 -18.3188 -2.55472 -15.9758 -2.5547 6.18306 GPRESSAVG: 4835000 6.64685 -0.650319 -15.7059 -1.85986 -18.5551 -2.78968 -16.0385 -2.36348 5.91098 TIMING: 4835000 CPU: 12600.8, 0.0025654/step Wall: 12600.8, 0.0025654/step, 3.68063 hours remaining, 212.082031 MB of memory in use. ENERGY: 4835000 605.2354 1768.9927 1735.9456 95.8007 -211872.7537 17920.3957 0.0000 0.0000 34597.0855 -155149.2981 300.0439 -189746.3836 -155051.4053 299.2310 -176.5932 -144.7827 562432.3425 -1.8461 -1.9991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4835000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4835000 WRITING COORDINATES TO RESTART FILE AT STEP 4835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4836000 -116.019 -30.5318 -202.833 -30.5319 -178.599 -74.7684 -202.832 -74.7685 97.3275 GPRESSURE: 4836000 -105.019 -78.0191 -215.925 -47.127 -117.353 -45.9199 -196.761 -92.2352 134.988 PRESSAVG: 4836000 30.7747 12.8272 12.2701 12.8272 4.06151 -30.2563 12.2701 -30.2563 -32.7101 GPRESSAVG: 4836000 30.9036 12.4434 12.5375 13.3629 4.12829 -30.108 12.1957 -30.2123 -32.9349 TIMING: 4836000 CPU: 12603.4, 0.00258514/step Wall: 12603.4, 0.00258514/step, 3.70824 hours remaining, 212.082031 MB of memory in use. ENERGY: 4836000 570.9104 1766.1729 1740.6992 99.5279 -211834.0882 18152.6555 0.0000 0.0000 34282.7518 -155221.3706 297.3178 -189504.1223 -155126.5155 299.5280 -65.7633 -29.1282 564420.1101 0.7087 0.6990 LDB: ============= START OF LOAD BALANCING ============== 12607.4 LDB: ============== END OF LOAD BALANCING =============== 12607.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12607.4 LDB: ============= START OF LOAD BALANCING ============== 12607.7 LDB: Largest compute 5839 load 0.023174 is 19.4% of average load 0.119245 LDB: Average compute 0.001338 is 1.1% of average load 0.119245 LDB: TIME 12607.7 LOAD: AVG 0.119245 MAX 0.158274 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.113 MB LDB: TIME 12607.7 LOAD: AVG 0.119245 MAX 0.158274 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.113 MB LDB: TIME 12607.7 LOAD: AVG 0.119245 MAX 0.158274 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12607.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12607.7 PRESSURE: 4837000 125.178 -58.4342 -7.94446 -58.4349 -106.01 -21.7121 -7.9435 -21.7108 110.9 GPRESSURE: 4837000 97.8963 -58.7063 -67.5092 5.82965 -35.7402 -30.5645 7.6612 -28.6867 165.474 PRESSAVG: 4837000 -5.58964 -0.994453 0.168528 -0.994461 27.0876 1.06676 0.168522 1.06673 4.98908 GPRESSAVG: 4837000 -5.70379 -0.910996 -0.317428 -0.844125 27.2345 1.42662 0.460768 0.933419 5.00652 TIMING: 4837000 CPU: 12605.9, 0.00258443/step Wall: 12605.9, 0.00258443/step, 3.7065 hours remaining, 211.257812 MB of memory in use. ENERGY: 4837000 620.3952 1784.2392 1736.7987 102.3487 -212752.3410 18334.1713 0.0000 0.0000 34418.3552 -155756.0327 298.4938 -190174.3879 -155663.4666 298.8912 43.3562 75.8767 558803.2801 8.8290 8.8457 PRESSURE: 4838000 -26.6645 44.5444 -79.5475 44.5448 -210.943 56.0426 -79.5471 56.0426 -130.921 GPRESSURE: 4838000 52.9815 114.804 -52.9292 -27.8998 -224.317 24.6808 -61.4081 73.8514 -103.844 PRESSAVG: 4838000 25.0628 3.28264 10.6161 3.28263 10.6749 0.862185 10.6161 0.862151 -39.467 GPRESSAVG: 4838000 25.0955 3.07456 10.9885 2.96898 10.5814 0.726706 10.2604 1.10155 -39.2545 TIMING: 4838000 CPU: 12608.5, 0.00256732/step Wall: 12608.5, 0.00256732/step, 3.68125 hours remaining, 211.457031 MB of memory in use. ENERGY: 4838000 598.1728 1817.3936 1747.0655 93.5142 -212693.8796 18201.5876 0.0000 0.0000 34563.8246 -155672.3213 299.7554 -190236.1460 -155575.6357 298.5603 -122.8428 -91.7268 561524.5004 -1.2431 -1.1925 PRESSURE: 4839000 -67.7479 -140.532 -109.89 -140.532 129.92 -144.833 -109.89 -144.834 35.0871 GPRESSURE: 4839000 -28.0165 -200.409 -93.3534 -80.0678 152.818 -182.089 -154.12 -36.7878 69.6721 PRESSAVG: 4839000 -30.3714 10.3457 2.68265 10.3458 23.7733 -8.3737 2.68264 -8.3737 19.747 GPRESSAVG: 4839000 -30.0364 10.1377 2.78653 10.701 23.5715 -8.72807 2.48456 -8.46255 19.4569 TIMING: 4839000 CPU: 12611.1, 0.00257318/step Wall: 12611.1, 0.00257318/step, 3.68893 hours remaining, 211.457031 MB of memory in use. ENERGY: 4839000 584.8307 1808.1395 1741.5091 98.2022 -212409.2771 18191.7106 0.0000 0.0000 34446.5113 -155538.3737 298.7380 -189984.8850 -155446.8181 298.8891 32.4197 64.8244 561239.5218 4.3830 4.3307 WRITING VELOCITIES TO RESTART FILE AT STEP 4840000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4840000 WRITING COORDINATES TO RESTART FILE AT STEP 4840000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4840000 -23.0347 107.295 -7.37339 107.295 17.5455 -97.4371 -7.37255 -97.4372 83.2284 GPRESSURE: 4840000 51.9855 104.466 79.3597 155.657 35.5484 -87.003 -128.79 -145.603 93.085 PRESSAVG: 4840000 -15.4245 -5.26709 12.4236 -5.26711 11.7986 7.65847 12.4236 7.6585 23.3301 GPRESSAVG: 4840000 -15.8234 -5.16568 11.8505 -5.82526 11.9456 7.81594 12.798 7.49326 23.5115 TIMING: 4840000 CPU: 12613.7, 0.0026348/step Wall: 12613.7, 0.0026348/step, 3.77655 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: 4840000 570.3918 1798.4282 1750.9022 98.4003 -212542.5633 18219.2100 0.0000 0.0000 34788.1027 -155317.1280 301.7005 -190105.2308 -155218.2004 298.8525 25.9130 60.2063 560760.0984 6.5681 6.5445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4840000 LDB: ============= START OF LOAD BALANCING ============== 12617.8 LDB: ============== END OF LOAD BALANCING =============== 12617.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12617.8 LDB: ============= START OF LOAD BALANCING ============== 12618 LDB: Largest compute 5840 load 0.023209 is 19.5% of average load 0.119269 LDB: Average compute 0.001331 is 1.1% of average load 0.119269 LDB: TIME 12618 LOAD: AVG 0.119269 MAX 0.160601 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 12618 LOAD: AVG 0.119269 MAX 0.160601 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: TIME 12618 LOAD: AVG 0.119269 MAX 0.160601 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12618 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12618 PRESSURE: 4841000 -124.506 175.935 9.74794 175.936 -400.208 -41.7395 9.74798 -41.7388 -148.816 GPRESSURE: 4841000 -130.177 164.607 24.0434 111.875 -365.979 -124.513 5.36762 99.596 -82.6797 PRESSAVG: 4841000 -5.82004 -3.35565 21.3673 -3.35562 -7.59535 1.26177 21.3673 1.26173 5.97261 GPRESSAVG: 4841000 -5.682 -3.08108 22.2048 -3.58703 -7.49804 1.63368 21.3084 1.3992 5.8031 TIMING: 4841000 CPU: 12616.3, 0.00258741/step Wall: 12616.3, 0.00258741/step, 3.7079 hours remaining, 211.515625 MB of memory in use. ENERGY: 4841000 592.3410 1744.3041 1713.4473 101.4622 -211878.5667 17928.0672 0.0000 0.0000 34641.8068 -155157.1382 300.4317 -189798.9449 -155069.1745 299.1479 -224.5103 -192.9453 563059.2360 -2.4809 -2.4590 PRESSURE: 4842000 -88.7319 -64.6003 111.077 -64.5997 -253.858 9.91718 111.076 9.91575 -226.707 GPRESSURE: 4842000 -86.5215 -97.9366 82.4435 -88.6156 -158.176 60.6014 116.077 -32.0292 -223.979 PRESSAVG: 4842000 36.0336 27.0368 0.246736 27.0368 -16.0721 -9.36725 0.24674 -9.36724 -4.89907 GPRESSAVG: 4842000 36.29 26.8189 0.0352768 27.1992 -16.1498 -10.1147 0.440895 -9.27065 -4.61206 TIMING: 4842000 CPU: 12618.9, 0.00255976/step Wall: 12618.9, 0.00255976/step, 3.66756 hours remaining, 211.515625 MB of memory in use. ENERGY: 4842000 607.8030 1804.3674 1735.0539 95.1493 -212333.8995 18139.6510 0.0000 0.0000 34478.7868 -155473.0881 299.0179 -189951.8749 -155379.4635 299.1214 -189.7655 -156.2252 562042.5414 5.0208 5.1761 PRESSURE: 4843000 9.09907 -32.7083 55.5673 -32.706 35.6873 -44.6477 55.5676 -44.6476 0.265368 GPRESSURE: 4843000 43.6564 -68.3782 30.242 -24.5747 70.3104 -118.486 98.8574 30.1263 9.18038 PRESSAVG: 4843000 17.992 19.6206 22.3258 19.6205 -40.8162 -13.5648 22.3258 -13.5648 7.12625 GPRESSAVG: 4843000 18.1339 20.0419 22.285 19.7452 -40.7354 -13.3279 22.129 -13.908 7.26098 TIMING: 4843000 CPU: 12621.4, 0.0025618/step Wall: 12621.4, 0.0025618/step, 3.66978 hours remaining, 211.515625 MB of memory in use. ENERGY: 4843000 569.1228 1775.8334 1744.7605 103.4752 -212507.6798 18512.5551 0.0000 0.0000 34362.6414 -155439.2915 298.0106 -189801.9329 -155352.8483 298.8408 15.0172 41.0491 563099.0428 -5.2327 -5.1135 PRESSURE: 4844000 -91.4993 -40.0486 19.453 -40.048 -98.9112 -56.8619 19.4537 -56.8619 -419.303 GPRESSURE: 4844000 -87.9018 -94.5293 -14.5097 -18.0072 -77.4439 -156.361 22.6085 -12.2652 -354.582 PRESSAVG: 4844000 14.0897 -0.764895 18.4225 -0.764909 0.480629 11.2276 18.4226 11.2276 -7.31027 GPRESSAVG: 4844000 14.0682 -0.971165 18.8266 -0.365334 0.566102 11.4471 17.8428 11.1127 -7.13356 TIMING: 4844000 CPU: 12624, 0.00256237/step Wall: 12624, 0.00256237/step, 3.66989 hours remaining, 211.515625 MB of memory in use. ENERGY: 4844000 583.7048 1764.0661 1738.7675 101.0917 -212237.9567 17959.3688 0.0000 0.0000 34676.5623 -155414.3955 300.7331 -190090.9579 -155318.8824 299.2651 -203.2379 -173.3092 561048.6684 2.4200 2.5003 LDB: ============= START OF LOAD BALANCING ============== 12628 LDB: ============== END OF LOAD BALANCING =============== 12628 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12628 LDB: ============= START OF LOAD BALANCING ============== 12628.3 LDB: Largest compute 5839 load 0.022644 is 19.0% of average load 0.119271 LDB: Average compute 0.001331 is 1.1% of average load 0.119271 LDB: TIME 12628.3 LOAD: AVG 0.119271 MAX 0.158919 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.547 MB LDB: TIME 12628.3 LOAD: AVG 0.119271 MAX 0.158919 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.617 MB LDB: TIME 12628.3 LOAD: AVG 0.119271 MAX 0.158919 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12628.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12628.3 PRESSURE: 4845000 -521.478 -22.112 -91.2831 -22.1107 67.0997 -115.058 -91.2838 -115.057 -168.442 GPRESSURE: 4845000 -453.056 -54.7364 -61.724 -28.7797 69.7277 -126.811 -48.3768 -109.643 -133.995 PRESSAVG: 4845000 -5.06368 23.3422 -16.8305 23.3422 -6.51303 -24.2916 -16.8305 -24.2916 12.8893 GPRESSAVG: 4845000 -5.01137 23.3137 -17.5738 23.1272 -6.73747 -24.3768 -16.3923 -24.2426 13.0729 TIMING: 4845000 CPU: 12626.6, 0.00257572/step Wall: 12626.6, 0.00257572/step, 3.68829 hours remaining, 210.800781 MB of memory in use. ENERGY: 4845000 612.7819 1761.5192 1742.0015 99.8179 -212369.7766 18097.0933 0.0000 0.0000 34393.3804 -155663.1823 298.2772 -190056.5628 -155558.8979 298.6760 -207.6066 -172.4410 562310.8119 0.4375 0.4413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4845000 WRITING COORDINATES TO DCD FILE MD.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: 4846000 98.6728 114.131 18.2079 114.131 -191.853 -19.6513 18.2072 -19.6525 288.656 GPRESSURE: 4846000 137.581 158.563 2.80634 49.1062 -109.406 -13.3119 60.5811 106.362 282.592 PRESSAVG: 4846000 -24.188 -16.8105 2.07512 -16.8105 -16.8018 -17.3358 2.07507 -17.3358 20.9 GPRESSAVG: 4846000 -24.2448 -16.4313 2.07243 -17.456 -16.3688 -18.135 2.36101 -16.9663 20.5559 TIMING: 4846000 CPU: 12629.2, 0.00258794/step Wall: 12629.2, 0.00258794/step, 3.70506 hours remaining, 210.800781 MB of memory in use. ENERGY: 4846000 614.3866 1788.5136 1719.6772 88.5163 -212706.8283 18443.8393 0.0000 0.0000 34417.8214 -155634.0739 298.4892 -190051.8953 -155547.9460 298.5636 65.1586 103.5889 561704.9442 -6.6966 -6.6859 PRESSURE: 4847000 129.744 -131.829 18.7107 -131.829 -110.686 72.3548 18.7099 72.356 -132.394 GPRESSURE: 4847000 175.226 -85.3781 39.8125 -103.552 -98.5004 100.068 -37.4852 41.7813 -93.2894 PRESSAVG: 4847000 16.6691 -11.979 0.254707 -11.979 5.74179 -18.5823 0.254743 -18.5823 -24.0651 GPRESSAVG: 4847000 16.5613 -12.0938 -0.053196 -11.5109 5.0837 -17.8282 -0.142623 -18.6367 -23.4049 TIMING: 4847000 CPU: 12631.7, 0.00256568/step Wall: 12631.7, 0.00256568/step, 3.67249 hours remaining, 210.800781 MB of memory in use. ENERGY: 4847000 581.9951 1777.2787 1744.5694 107.6971 -212267.0469 18195.4791 0.0000 0.0000 34475.4473 -155384.5802 298.9890 -189860.0276 -155287.8316 298.7235 -37.7788 -5.5214 562703.0294 -0.5514 -0.5866 PRESSURE: 4848000 142.771 64.3268 87.448 64.327 -109.502 -82.451 87.4487 -82.4508 -74.7261 GPRESSURE: 4848000 143.284 78.3542 151.278 70.64 -24.7366 -62.2855 188.894 -52.6778 -65.2312 PRESSAVG: 4848000 -25.1477 9.19528 7.097 9.19532 -23.2012 -11.5705 7.09701 -11.5704 54.6811 GPRESSAVG: 4848000 -25.057 8.5871 7.14163 9.57198 -23.1569 -11.7802 7.51221 -12.0968 54.4189 TIMING: 4848000 CPU: 12634.3, 0.00256847/step Wall: 12634.3, 0.00256847/step, 3.67576 hours remaining, 210.800781 MB of memory in use. ENERGY: 4848000 582.9023 1754.2026 1732.4917 100.7744 -212341.4846 18324.8614 0.0000 0.0000 34569.0171 -155277.2352 299.8004 -189846.2523 -155184.3401 299.4349 -13.8188 17.7720 561566.3489 2.1107 2.0683 LDB: ============= START OF LOAD BALANCING ============== 12638.3 LDB: ============== END OF LOAD BALANCING =============== 12638.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12638.3 LDB: ============= START OF LOAD BALANCING ============== 12638.6 LDB: Largest compute 5840 load 0.020971 is 17.6% of average load 0.119273 LDB: Average compute 0.001332 is 1.1% of average load 0.119273 LDB: TIME 12638.6 LOAD: AVG 0.119273 MAX 0.159128 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 12638.6 LOAD: AVG 0.119273 MAX 0.159128 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: TIME 12638.6 LOAD: AVG 0.119273 MAX 0.159128 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: ============== END OF LOAD BALANCING =============== 12638.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12638.6 PRESSURE: 4849000 -11.647 33.7483 -104.447 33.7497 -82.9455 155.31 -104.447 155.311 184.091 GPRESSURE: 4849000 -6.73478 44.7869 -129.469 74.9971 -16.4345 190.736 -117.088 128.754 207.387 PRESSAVG: 4849000 3.20383 37.8527 13.8745 37.8527 -8.49262 21.9066 13.8745 21.9066 13.3445 GPRESSAVG: 4849000 3.29921 38.0114 14.1506 37.8907 -8.57651 21.8812 13.2909 22.3994 13.4189 TIMING: 4849000 CPU: 12636.9, 0.00257963/step Wall: 12636.9, 0.00257963/step, 3.69103 hours remaining, 211.058594 MB of memory in use. ENERGY: 4849000 600.7953 1758.6579 1735.4115 94.1737 -212421.7222 18398.0069 0.0000 0.0000 34829.2714 -155005.4055 302.0575 -189834.6769 -154910.7635 299.8040 29.8328 61.4057 563121.5980 2.6852 2.7139 WRITING COORDINATES TO DCD FILE MD.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: 4850000 77.488 14.9356 45.5756 14.9348 239.975 -66.9022 45.5762 -66.9029 244.234 GPRESSURE: 4850000 99.8977 45.2219 57.8122 -9.94506 324.519 -28.1533 91.7677 -0.696233 246.584 PRESSAVG: 4850000 -0.108791 32.6545 24.3988 32.6545 7.72855 -14.3879 24.3988 -14.3879 -11.8813 GPRESSAVG: 4850000 -0.139019 32.5198 24.0981 32.2253 7.58943 -14.0726 24.6409 -14.5245 -11.4936 TIMING: 4850000 CPU: 12639.5, 0.00258109/step Wall: 12639.5, 0.00258109/step, 3.69239 hours remaining, 211.257812 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: 4850000 602.3857 1829.1385 1720.7277 100.3131 -212252.7075 18406.5367 0.0000 0.0000 34626.3614 -154967.2444 300.2978 -189593.6059 -154872.1601 300.6415 187.2323 223.6670 561967.9304 -1.4205 -1.3477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4850000 PRESSURE: 4851000 -156.791 -138.587 -2.75514 -138.587 241.839 -63.0053 -2.7558 -63.0058 4.13085 GPRESSURE: 4851000 -144.37 -133.724 -27.6991 -142.969 285.825 41.0749 -135.583 -56.5576 44.1913 PRESSAVG: 4851000 -12.9605 3.26794 -3.65178 3.26795 36.2816 -35.3501 -3.65174 -35.3501 -2.50645 GPRESSAVG: 4851000 -12.9902 3.59448 -3.7362 3.27435 36.5179 -35.2219 -3.9816 -35.7009 -2.63574 TIMING: 4851000 CPU: 12642, 0.0025741/step Wall: 12642, 0.0025741/step, 3.68168 hours remaining, 211.257812 MB of memory in use. ENERGY: 4851000 616.0451 1718.8083 1714.3592 93.3437 -212476.3759 18354.1460 0.0000 0.0000 34605.5668 -155374.1068 300.1174 -189979.6736 -155280.7233 299.8050 29.7264 61.8821 561357.7052 6.9382 6.9640 PRESSURE: 4852000 -60.7365 -1.57263 -30.0599 -1.57176 -71.718 192.218 -30.06 192.217 -292.478 GPRESSURE: 4852000 48.1084 2.70216 33.2039 -87.5017 -110.953 69.1331 26.2868 259.906 -269.873 PRESSAVG: 4852000 -6.26597 5.48384 -16.7761 5.48382 -3.88357 -2.66019 -16.7761 -2.66016 17.0483 GPRESSAVG: 4852000 -6.40744 5.53192 -17.1661 5.58869 -3.9497 -2.80022 -16.4027 -2.98091 17.0256 TIMING: 4852000 CPU: 12644.6, 0.00257115/step Wall: 12644.6, 0.00257115/step, 3.67675 hours remaining, 211.257812 MB of memory in use. ENERGY: 4852000 583.3030 1824.8778 1738.2541 94.3821 -212027.5546 17973.6086 0.0000 0.0000 34455.1100 -155358.0191 298.8126 -189813.1290 -155265.7307 299.0066 -141.6443 -110.9061 561497.3253 2.2996 2.2228 LDB: ============= START OF LOAD BALANCING ============== 12648.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12648.6 LDB: =============== DONE WITH MIGRATION ================ 12648.6 LDB: ============= START OF LOAD BALANCING ============== 12648.9 LDB: Largest compute 5840 load 0.021249 is 17.8% of average load 0.119316 LDB: Average compute 0.001329 is 1.1% of average load 0.119316 LDB: TIME 12648.9 LOAD: AVG 0.119316 MAX 0.158628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.035 MB LDB: TIME 12648.9 LOAD: AVG 0.119316 MAX 0.158628 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: TIME 12648.9 LOAD: AVG 0.119316 MAX 0.158628 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12648.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12648.9 PRESSURE: 4853000 -20.9276 -187.288 -90.6942 -187.288 -151.855 0.422869 -90.6951 0.422504 -114.937 GPRESSURE: 4853000 24.8692 -167.165 -74.1738 -150.131 -131.035 36.7191 -65.2732 6.58255 -83.9205 PRESSAVG: 4853000 2.16416 -5.65102 -16.5927 -5.65104 -7.27896 -22.7637 -16.5927 -22.7637 19.8903 GPRESSAVG: 4853000 2.33245 -5.46736 -16.1507 -5.52099 -7.45096 -22.7255 -17.1556 -22.1911 19.6058 TIMING: 4853000 CPU: 12647.2, 0.00258194/step Wall: 12647.2, 0.00258194/step, 3.69146 hours remaining, 212.546875 MB of memory in use. ENERGY: 4853000 607.7406 1847.5538 1765.8531 117.3044 -212195.8714 18068.2451 0.0000 0.0000 34561.2705 -155227.9040 299.7333 -189789.1745 -155139.0103 299.6723 -95.9068 -63.3623 561147.1689 4.9252 4.8291 PRESSURE: 4854000 -248.731 -141.598 -101.283 -141.597 -112.729 144.257 -101.283 144.256 -145.048 GPRESSURE: 4854000 -193.982 -90.8094 34.9272 -143.566 -63.934 180.501 -152.744 112.537 -138.33 PRESSAVG: 4854000 24.7989 8.9102 15.7075 8.9102 -31.5511 -23.706 15.7075 -23.7059 14.8178 GPRESSAVG: 4854000 24.4988 8.47096 15.8713 8.63956 -31.2608 -23.4824 16.0669 -23.8731 14.8162 TIMING: 4854000 CPU: 12649.7, 0.00256292/step Wall: 12649.7, 0.00256292/step, 3.66355 hours remaining, 212.746094 MB of memory in use. ENERGY: 4854000 599.7614 1845.1504 1730.5350 111.0602 -211903.7292 17899.5025 0.0000 0.0000 34385.8235 -155331.8962 298.2117 -189717.7197 -155239.1398 299.6123 -168.8360 -132.0818 561388.3509 2.6885 2.6847 PRESSURE: 4855000 266.205 100.708 -136.728 100.709 -44.9908 -88.542 -136.728 -88.5439 68.6904 GPRESSURE: 4855000 346.95 148.678 -180.814 64.8451 13.4529 -169.519 -118.242 25.8351 33.8861 PRESSAVG: 4855000 -0.140448 21.3479 13.7775 21.348 -0.229662 -15.7501 13.7775 -15.75 -6.71777 GPRESSAVG: 4855000 0.0474424 21.6023 13.3824 21.5465 -0.895384 -16.0862 13.828 -15.4279 -6.15982 TIMING: 4855000 CPU: 12652.3, 0.00256832/step Wall: 12652.3, 0.00256832/step, 3.67055 hours remaining, 212.746094 MB of memory in use. ENERGY: 4855000 593.0359 1849.2499 1765.2981 102.9034 -212323.4228 18339.8116 0.0000 0.0000 34449.6266 -155223.4972 298.7650 -189673.1238 -155130.6959 299.5937 96.6350 131.4298 562224.8249 -2.3626 -2.3359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4855000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4855000 WRITING COORDINATES TO RESTART FILE AT STEP 4855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4856000 -111.913 117.185 -117.177 117.184 -38.1122 19.9358 -117.176 19.9342 -116.444 GPRESSURE: 4856000 -99.7358 124.051 -168.47 126.596 38.1273 35.3303 -34.9622 -6.26426 -105.447 PRESSAVG: 4856000 -10.4982 -2.50084 -13.815 -2.50084 13.38 0.652766 -13.815 0.652797 11.7913 GPRESSAVG: 4856000 -10.6064 -2.61649 -13.4006 -2.37832 13.6645 0.979261 -13.9765 0.509215 11.6714 TIMING: 4856000 CPU: 12655, 0.00269729/step Wall: 12655, 0.00269729/step, 3.85413 hours remaining, 212.746094 MB of memory in use. ENERGY: 4856000 620.6876 1845.2058 1701.3616 107.0467 -212096.2409 18160.6661 0.0000 0.0000 34602.8653 -155058.4079 300.0940 -189661.2732 -154970.4144 299.9944 -88.8231 -55.6851 561673.5521 4.8910 4.9098 LDB: ============= START OF LOAD BALANCING ============== 12659 LDB: ============== END OF LOAD BALANCING =============== 12659 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12659 LDB: ============= START OF LOAD BALANCING ============== 12659.3 LDB: Largest compute 5840 load 0.022264 is 18.7% of average load 0.119200 LDB: Average compute 0.001340 is 1.1% of average load 0.119200 LDB: TIME 12659.3 LOAD: AVG 0.1192 MAX 0.15893 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 12659.3 LOAD: AVG 0.1192 MAX 0.15893 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.312 MB LDB: TIME 12659.3 LOAD: AVG 0.1192 MAX 0.15893 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12659.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12659.3 PRESSURE: 4857000 34.0967 -6.06776 -53.1661 -6.0674 -305.789 -60.6562 -53.1658 -60.6548 30.3631 GPRESSURE: 4857000 23.7924 -83.999 -46.3262 0.107491 -160.622 -31.6278 -41.126 -30.8766 18.0904 PRESSAVG: 4857000 1.64519 0.241018 13.7651 0.240977 26.6947 -4.31526 13.7651 -4.31531 -14.1493 GPRESSAVG: 4857000 1.71057 0.575028 13.3356 -0.0184489 26.8275 -4.31796 14.1244 -4.14813 -14.3684 TIMING: 4857000 CPU: 12657.6, 0.00257284/step Wall: 12657.6, 0.00257284/step, 3.67559 hours remaining, 211.769531 MB of memory in use. ENERGY: 4857000 632.0676 1769.1828 1729.7458 99.3412 -212790.1404 18624.8192 0.0000 0.0000 34431.7137 -155503.2702 298.6097 -189934.9839 -155408.2028 299.7845 -80.4430 -39.5797 561571.8854 4.7302 4.7232 PRESSURE: 4858000 -300.428 50.8237 1.08604 50.824 37.6795 114.478 1.08544 114.478 -13.3226 GPRESSURE: 4858000 -249.261 49.9368 -35.8928 69.5021 67.7201 28.5623 -17.621 194.833 7.2607 PRESSAVG: 4858000 -12.4154 45.6071 -3.24263 45.6071 -8.1221 -23.5283 -3.24261 -23.5283 36.5558 GPRESSAVG: 4858000 -11.9779 45.5013 -3.57099 45.1545 -8.41971 -23.7152 -2.86326 -23.647 36.7421 TIMING: 4858000 CPU: 12660.1, 0.00255952/step Wall: 12660.1, 0.00255952/step, 3.65584 hours remaining, 211.968750 MB of memory in use. ENERGY: 4858000 542.5609 1773.6631 1761.5848 89.8231 -212329.2095 18017.8982 0.0000 0.0000 34301.8519 -155841.8274 297.4834 -190143.6794 -155742.4139 298.8617 -92.0238 -58.0934 561446.7841 5.3394 5.4482 PRESSURE: 4859000 91.208 -32.8854 -95.0057 -32.8862 -99.4573 -61.9389 -95.0054 -61.9384 262.284 GPRESSURE: 4859000 152.463 -34.5051 -160.819 -37.7482 -91.3306 -51.5635 -38.6087 -115.46 278.648 PRESSAVG: 4859000 20.3959 11.6571 1.43964 11.6571 20.9486 -1.30489 1.43963 -1.30488 -30.1909 GPRESSAVG: 4859000 20.0323 11.6605 1.69279 11.958 21.2772 -1.05954 1.16738 -1.51444 -30.4171 TIMING: 4859000 CPU: 12662.7, 0.00256898/step Wall: 12662.7, 0.00256898/step, 3.66865 hours remaining, 211.968750 MB of memory in use. ENERGY: 4859000 544.5069 1752.5084 1730.9931 113.5338 -212906.8564 18473.7560 0.0000 0.0000 34274.1644 -156017.3937 297.2433 -190291.5581 -155923.8953 297.4617 84.6782 113.2600 561358.2195 3.7179 3.6308 PRESSURE: 4860000 -220.084 80.3197 5.7626 80.3217 -189.798 152.255 5.7619 152.255 -185.328 GPRESSURE: 4860000 -178.216 82.0218 -14.4606 -33.4768 -183.702 94.9473 -23.4213 108.071 -143.367 PRESSAVG: 4860000 18.0555 14.3236 10.524 14.3236 -15.9621 9.25613 10.524 9.25613 4.72892 GPRESSAVG: 4860000 17.995 14.05 10.7401 13.663 -16.1884 9.24998 9.87356 9.25529 5.11714 TIMING: 4860000 CPU: 12665.3, 0.00257645/step Wall: 12665.3, 0.00257645/step, 3.6786 hours remaining, 211.968750 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: 4860000 578.0320 1772.1617 1739.4863 106.4545 -212369.9891 18051.0293 0.0000 0.0000 34643.7330 -155479.0924 300.4484 -190122.8254 -155386.6638 298.5453 -198.4036 -168.4285 562496.8225 2.2741 2.3079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4860000 WRITING COORDINATES TO DCD FILE MD.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 ============== 12669.4 LDB: ============== END OF LOAD BALANCING =============== 12669.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12669.4 LDB: ============= START OF LOAD BALANCING ============== 12669.6 LDB: Largest compute 5840 load 0.022519 is 18.9% of average load 0.119244 LDB: Average compute 0.001334 is 1.1% of average load 0.119244 LDB: TIME 12669.6 LOAD: AVG 0.119244 MAX 0.160542 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 12669.6 LOAD: AVG 0.119244 MAX 0.160542 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: TIME 12669.6 LOAD: AVG 0.119244 MAX 0.160542 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12669.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12669.6 PRESSURE: 4861000 -17.2637 192.001 43.2602 192 156.131 31.1125 43.2607 31.1125 -24.1325 GPRESSURE: 4861000 -19.6083 152.229 -98.1261 324.493 171.214 40.2803 161.611 -12.6258 60.47 PRESSAVG: 4861000 2.9596 18.8417 -7.31441 18.8417 -27.0148 -0.260122 -7.31439 -0.260091 21.7337 GPRESSAVG: 4861000 2.85464 18.5158 -7.95845 19.5257 -26.9777 -0.0843249 -6.87796 0.117457 21.788 TIMING: 4861000 CPU: 12667.9, 0.00261183/step Wall: 12667.9, 0.00261183/step, 3.72839 hours remaining, 212.289062 MB of memory in use. ENERGY: 4861000 550.2002 1753.1637 1733.6460 86.4665 -212136.4075 18337.5817 0.0000 0.0000 34615.8067 -155059.5427 300.2062 -189675.3495 -154968.2334 299.4648 38.2450 70.6918 563298.2786 -0.7738 -0.7783 PRESSURE: 4862000 -251.312 19.7891 -66.3679 19.7902 -45.1141 -34.7836 -66.3675 -34.7828 -200.643 GPRESSURE: 4862000 -204.816 35.4869 -72.1698 56.7741 -40.7273 -35.25 -31.1754 8.93834 -151.911 PRESSAVG: 4862000 17.5768 27.695 -35.6276 27.695 -16.7838 -6.72974 -35.6275 -6.72975 6.54146 GPRESSAVG: 4862000 17.8993 27.9887 -34.9776 27.3017 -16.9151 -7.08159 -35.7908 -7.05897 6.49499 TIMING: 4862000 CPU: 12670.5, 0.00256209/step Wall: 12670.5, 0.00256209/step, 3.65667 hours remaining, 212.359375 MB of memory in use. ENERGY: 4862000 644.0497 1835.1136 1730.4531 95.0935 -212125.3200 18136.2902 0.0000 0.0000 34870.2160 -154814.1040 302.4126 -189684.3200 -154715.5738 299.9412 -165.6898 -132.4846 562844.1877 2.4448 2.4931 PRESSURE: 4863000 -16.2085 98.9038 107.093 98.9042 26.9039 -59.8241 107.093 -59.8236 137.471 GPRESSURE: 4863000 46.3092 7.71627 137.156 68.1482 50.2284 -96.6488 80.5443 -46.4046 160.432 PRESSAVG: 4863000 -33.7109 14.3127 3.66727 14.3127 22.2184 12.9196 3.66729 12.9196 -1.86123 GPRESSAVG: 4863000 -33.5112 14.0739 3.46894 14.0254 22.3714 13.1285 3.62192 12.9601 -1.81896 TIMING: 4863000 CPU: 12673, 0.00256563/step Wall: 12673, 0.00256563/step, 3.66101 hours remaining, 212.359375 MB of memory in use. ENERGY: 4863000 572.8281 1741.1162 1739.4379 112.7951 -212437.4043 18471.7716 0.0000 0.0000 34715.0482 -155084.4071 301.0669 -189799.4553 -154991.1642 300.0206 49.3889 85.6567 564152.6212 -4.4513 -4.3196 PRESSURE: 4864000 175.486 30.2159 -95.4065 30.2164 36.8516 -0.174166 -95.4066 -0.174268 201.172 GPRESSURE: 4864000 238.207 -0.867899 -96.3972 5.62986 6.54774 36.2517 -160.087 -28.1499 272.692 PRESSAVG: 4864000 -15.5803 -13.8037 -34.8491 -13.8037 -3.76657 -16.3459 -34.8492 -16.3459 27.8434 GPRESSAVG: 4864000 -15.6394 -13.4025 -35.2607 -13.7984 -3.75117 -16.3266 -35.0371 -16.4541 27.7484 TIMING: 4864000 CPU: 12675.6, 0.00256876/step Wall: 12675.6, 0.00256876/step, 3.66476 hours remaining, 212.359375 MB of memory in use. ENERGY: 4864000 579.4861 1768.3701 1740.5838 102.2187 -212378.0756 18386.7532 0.0000 0.0000 34300.4565 -155500.2071 297.4713 -189800.6636 -155408.0434 299.4544 137.8367 172.4822 560593.2085 2.8322 2.7860 LDB: ============= START OF LOAD BALANCING ============== 12679.6 LDB: ============== END OF LOAD BALANCING =============== 12679.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12679.6 LDB: ============= START OF LOAD BALANCING ============== 12679.9 LDB: Largest compute 5840 load 0.021793 is 18.3% of average load 0.119371 LDB: Average compute 0.001321 is 1.1% of average load 0.119371 LDB: TIME 12679.9 LOAD: AVG 0.119371 MAX 0.159684 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 12679.9 LOAD: AVG 0.119371 MAX 0.159684 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 12679.9 LOAD: AVG 0.119371 MAX 0.159684 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12679.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12679.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4865000 WRITING COORDINATES TO RESTART FILE AT STEP 4865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4865000 67.5823 -34.0416 33.2204 -34.042 73.8099 -115.703 33.2197 -115.702 -20.7397 GPRESSURE: 4865000 97.6951 6.40535 25.8833 -34.5544 104.626 -163.696 57.402 7.44354 17.0743 PRESSAVG: 4865000 -3.65536 1.24614 -14.3182 1.24621 -13.8352 -31.0613 -14.3182 -31.0614 15.4035 GPRESSAVG: 4865000 -3.6801 0.89852 -13.6776 1.50626 -13.7595 -31.1768 -14.6183 -30.8059 15.3116 TIMING: 4865000 CPU: 12678.2, 0.00259397/step Wall: 12678.2, 0.00259397/step, 3.7 hours remaining, 213.441406 MB of memory in use. ENERGY: 4865000 648.0534 1740.4982 1697.7709 96.4621 -212684.5210 18382.4605 0.0000 0.0000 34598.6861 -155520.5898 300.0577 -190119.2759 -155427.3549 298.5490 40.2175 73.1317 560552.2439 -0.6957 -0.7093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4865000 PRESSURE: 4866000 -329.277 123.102 122.14 123.103 -25.4813 -324.016 122.139 -324.016 108.724 GPRESSURE: 4866000 -323.092 95.1707 102.028 81.6767 -2.66374 -264.921 80.8628 -339.215 172.629 PRESSAVG: 4866000 -22.8206 26.5943 24.3009 26.5943 3.24198 -14.0881 24.301 -14.0881 5.65026 GPRESSAVG: 4866000 -22.9134 26.4898 24.0355 26.5684 3.16487 -13.3412 24.6502 -14.666 5.83203 TIMING: 4866000 CPU: 12680.8, 0.00256067/step Wall: 12680.8, 0.00256067/step, 3.6518 hours remaining, 213.441406 MB of memory in use. ENERGY: 4866000 580.0990 1738.8145 1722.6285 105.0164 -212558.7266 18229.5139 0.0000 0.0000 34547.8812 -155634.7731 299.6171 -190182.6543 -155537.4261 298.8283 -82.0115 -51.0424 561965.3310 -4.6428 -4.6388 PRESSURE: 4867000 -211.549 142.043 -145.547 142.042 -43.7594 25.9935 -145.547 25.9922 128.763 GPRESSURE: 4867000 -140.64 188.07 -161.541 120.384 -7.3459 5.00862 -133.952 34.2442 120.817 PRESSAVG: 4867000 -24.6971 0.214389 1.44159 0.214354 49.2259 -1.91276 1.44155 -1.91279 -11.786 GPRESSAVG: 4867000 -24.9483 0.141864 1.33913 -0.0881082 49.2661 -2.25461 1.36335 -1.58518 -11.422 TIMING: 4867000 CPU: 12683.3, 0.0025591/step Wall: 12683.3, 0.0025591/step, 3.64885 hours remaining, 213.441406 MB of memory in use. ENERGY: 4867000 613.3120 1750.2771 1752.8803 110.1891 -212128.3538 18067.4772 0.0000 0.0000 34747.2813 -155086.9369 301.3464 -189834.2182 -154999.0212 299.5043 -42.1816 -9.0563 561234.8102 4.2476 4.2986 PRESSURE: 4868000 266.586 -42.8274 70.2047 -42.8286 131.579 18.5123 70.2048 18.5116 -54.1819 GPRESSURE: 4868000 256.802 -28.8244 28.5571 -18.2605 204.105 45.3284 60.9114 46.9864 -19.3453 PRESSAVG: 4868000 -19.3804 -26.1767 -8.24583 -26.1766 40.1506 -11.7499 -8.24584 -11.7499 -22.138 GPRESSAVG: 4868000 -19.5151 -26.0711 -8.47241 -26.3051 40.3902 -11.3111 -7.91727 -11.9251 -22.3825 TIMING: 4868000 CPU: 12685.9, 0.00255959/step Wall: 12685.9, 0.00255959/step, 3.64884 hours remaining, 213.441406 MB of memory in use. ENERGY: 4868000 582.2130 1762.1223 1719.4038 99.7337 -212235.0547 18459.3811 0.0000 0.0000 34417.1852 -155195.0155 298.4837 -189612.2007 -155101.8931 299.7524 114.6609 147.1871 561254.8329 -0.4559 -0.5025 LDB: ============= START OF LOAD BALANCING ============== 12689.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12689.9 LDB: =============== DONE WITH MIGRATION ================ 12689.9 LDB: ============= START OF LOAD BALANCING ============== 12690.2 LDB: Largest compute 5840 load 0.021322 is 17.9% of average load 0.119278 LDB: Average compute 0.001323 is 1.1% of average load 0.119278 LDB: TIME 12690.2 LOAD: AVG 0.119278 MAX 0.158167 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.113 MB LDB: TIME 12690.2 LOAD: AVG 0.119278 MAX 0.158167 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.184 MB LDB: TIME 12690.2 LOAD: AVG 0.119278 MAX 0.158167 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12690.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12690.2 PRESSURE: 4869000 71.8173 -64.4301 -5.78109 -64.4293 -87.0602 -47.3458 -5.78028 -47.3454 -16.6039 GPRESSURE: 4869000 67.9182 -71.759 -30.6121 -67.2109 -40.0484 -11.0756 24.5894 -45.6137 41.0991 PRESSAVG: 4869000 -8.98626 6.73193 15.1324 6.73191 10.6214 14.6101 15.1324 14.6101 8.99891 GPRESSAVG: 4869000 -8.79912 6.65416 15.3993 7.25024 10.0126 14.3536 14.8558 14.9062 9.17715 TIMING: 4869000 CPU: 12688.4, 0.00257303/step Wall: 12688.4, 0.00257303/step, 3.66728 hours remaining, 210.601562 MB of memory in use. ENERGY: 4869000 635.4694 1713.5164 1749.7662 100.5930 -212282.5530 18239.0660 0.0000 0.0000 34402.8038 -155441.3382 298.3590 -189844.1420 -155347.1758 299.3288 -10.6156 22.9897 561206.0404 3.5447 3.4635 PRESSURE: 4870000 -208.082 30.9607 -173.927 30.9604 25.1614 103.141 -173.927 103.141 -33.7972 GPRESSURE: 4870000 -129.052 -31.8256 -110.845 75.6319 4.71399 98.7626 -202.179 66.8594 2.27939 PRESSAVG: 4870000 -22.2589 -6.32823 -17.2185 -6.32826 13.7313 26.5535 -17.2186 26.5535 5.73536 GPRESSAVG: 4870000 -22.2647 -6.26263 -17.0374 -6.49644 13.8568 26.1376 -17.1917 26.3653 5.36749 TIMING: 4870000 CPU: 12691, 0.00256388/step Wall: 12691, 0.00256388/step, 3.65352 hours remaining, 210.601562 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: 4870000 585.3589 1784.5423 1771.9460 116.6928 -212817.7572 18508.0163 0.0000 0.0000 34307.1970 -155744.0037 297.5298 -190051.2007 -155645.5026 298.2837 -72.2391 -40.6861 562555.0042 -0.9308 -1.0134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4870000 WRITING COORDINATES TO DCD FILE MD.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 -273.669 -5.0605 -31.7975 -5.06047 -102.415 -128.328 -31.7987 -128.326 122.192 GPRESSURE: 4871000 -208.925 -73.807 -56.3466 98.6429 -79.4505 -117.889 67.7028 -136.676 131.926 PRESSAVG: 4871000 7.46871 7.80769 -7.94891 7.80772 -9.00849 -7.63699 -7.94888 -7.63701 2.24848 GPRESSAVG: 4871000 7.22613 7.66572 -8.21444 8.03755 -9.008 -7.75312 -7.59944 -7.55273 2.48792 TIMING: 4871000 CPU: 12693.7, 0.0026467/step Wall: 12693.7, 0.0026467/step, 3.77082 hours remaining, 210.601562 MB of memory in use. ENERGY: 4871000 577.8069 1792.9148 1753.9399 97.8677 -212525.2987 18239.7520 0.0000 0.0000 34475.1512 -155587.8661 298.9864 -190063.0173 -155490.4389 298.1708 -84.6307 -52.1500 562695.8911 0.2362 0.2354 PRESSURE: 4872000 -127.675 1.15757 -11.7486 1.15679 182.565 58.6117 -11.7484 58.6116 -64.9594 GPRESSURE: 4872000 -94.8927 7.88217 -3.69162 10.3834 203.126 105.363 -14.5538 -12.4614 -36.8368 PRESSAVG: 4872000 -22.4192 13.2928 -17.7151 13.2928 10.0676 2.20011 -17.7151 2.20011 3.71358 GPRESSAVG: 4872000 -22.1748 13.2864 -17.874 13.2099 10.1946 2.84815 -17.2514 1.7408 3.73815 TIMING: 4872000 CPU: 12696.2, 0.00256029/step Wall: 12696.2, 0.00256029/step, 3.64699 hours remaining, 210.601562 MB of memory in use. ENERGY: 4872000 594.2561 1780.9094 1736.8957 97.0948 -212266.6623 18236.3221 0.0000 0.0000 34482.6476 -155338.5366 299.0514 -189821.1842 -155247.4731 298.8241 -3.3566 23.7989 560503.2452 -2.8793 -2.7474 LDB: ============= START OF LOAD BALANCING ============== 12700.3 LDB: ============== END OF LOAD BALANCING =============== 12700.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12700.3 LDB: ============= START OF LOAD BALANCING ============== 12700.5 LDB: Largest compute 5839 load 0.019984 is 16.8% of average load 0.119252 LDB: Average compute 0.001333 is 1.1% of average load 0.119252 LDB: TIME 12700.5 LOAD: AVG 0.119252 MAX 0.159352 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.176 MB LDB: TIME 12700.5 LOAD: AVG 0.119252 MAX 0.159352 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.18 MB LDB: TIME 12700.5 LOAD: AVG 0.119252 MAX 0.159352 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.18 MB LDB: ============== END OF LOAD BALANCING =============== 12700.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12700.5 PRESSURE: 4873000 -47.6517 -305.279 -120.398 -305.278 -49.4173 -231.958 -120.398 -231.956 -12.0747 GPRESSURE: 4873000 -70.3036 -356.042 -99.2354 -302.495 7.89861 -241.606 -83.551 -250.211 47.5316 PRESSAVG: 4873000 21.1659 -1.00636 -48.2086 -1.00637 32.9023 -4.35402 -48.2085 -4.35398 -28.8538 GPRESSAVG: 4873000 20.8953 -0.670921 -47.8581 -1.46772 33.1701 -4.69302 -48.5814 -3.83488 -28.8286 TIMING: 4873000 CPU: 12698.8, 0.00258018/step Wall: 12698.8, 0.00258018/step, 3.67461 hours remaining, 210.800781 MB of memory in use. ENERGY: 4873000 613.5223 1759.5468 1730.9628 98.1746 -212602.2402 18235.6200 0.0000 0.0000 34564.4295 -155599.9841 299.7607 -190164.4137 -155509.4787 299.0762 -36.3812 -4.9578 561400.9183 8.4048 8.4123 PRESSURE: 4874000 47.7202 -162.088 -189.245 -162.087 -153.903 119.772 -189.245 119.771 91.0239 GPRESSURE: 4874000 48.8062 -189.782 -127.778 -53.5079 -102.44 172.066 -161.097 72.7861 139.162 PRESSAVG: 4874000 -3.05121 -19.3683 -15.7491 -19.3683 -14.4856 -22.8065 -15.7491 -22.8065 -21.9676 GPRESSAVG: 4874000 -3.16879 -19.7586 -15.8701 -19.207 -14.7886 -22.9332 -15.5797 -23.0303 -21.8342 TIMING: 4874000 CPU: 12701.4, 0.00256314/step Wall: 12701.4, 0.00256314/step, 3.64962 hours remaining, 211.000000 MB of memory in use. ENERGY: 4874000 601.6434 1813.6583 1748.4237 94.0670 -212603.2309 18369.9842 0.0000 0.0000 34485.7822 -155489.6721 299.0786 -189975.4543 -155393.4550 298.9289 -5.0529 28.5094 562467.4853 -13.1682 -13.2639 PRESSURE: 4875000 17.4438 -27.6826 33.2137 -27.6828 -271.891 -207.13 33.2134 -207.13 117.392 GPRESSURE: 4875000 47.3341 -73.025 88.2568 13.6187 -234.237 -217.621 -58.1091 -203.084 156.95 PRESSAVG: 4875000 4.77369 -27.6305 -5.84188 -27.6305 24.2243 3.65695 -5.84191 3.65696 -33.7755 GPRESSAVG: 4875000 4.77876 -27.7128 -5.62877 -27.3318 24.3619 3.33072 -6.39749 3.4843 -34.0322 TIMING: 4875000 CPU: 12703.9, 0.00255799/step Wall: 12703.9, 0.00255799/step, 3.64158 hours remaining, 211.000000 MB of memory in use. ENERGY: 4875000 594.5532 1772.9329 1757.6341 111.6448 -212530.3498 18333.3914 0.0000 0.0000 34635.6851 -155324.5083 300.3786 -189960.1934 -155237.0516 298.9984 -45.6852 -9.9844 562821.2040 -1.5925 -1.6305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4875000 WRITING COORDINATES TO DCD FILE MD.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 181.393 68.0738 -27.8563 68.0738 207.748 -101.089 -27.8554 -101.09 107.871 GPRESSURE: 4876000 204.999 64.9386 35.7326 98.6967 248.926 -79.1339 -123.762 -99.4241 131.37 PRESSAVG: 4876000 -23.3708 2.14599 -3.51512 2.146 2.57386 -7.33972 -3.5151 -7.33971 15.3606 GPRESSAVG: 4876000 -23.4024 2.2567 -3.8737 1.54367 2.39855 -7.01455 -3.29856 -7.6774 15.4406 TIMING: 4876000 CPU: 12706.5, 0.00258364/step Wall: 12706.5, 0.00258364/step, 3.67738 hours remaining, 211.000000 MB of memory in use. ENERGY: 4876000 596.2552 1824.1477 1756.4970 86.9635 -212459.6656 18439.8338 0.0000 0.0000 34257.7990 -155498.1695 297.1014 -189755.9685 -155411.2623 299.0263 165.6707 195.0984 561594.2029 -1.8121 -1.8544 LDB: ============= START OF LOAD BALANCING ============== 12710.5 LDB: ============== END OF LOAD BALANCING =============== 12710.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12710.5 LDB: ============= START OF LOAD BALANCING ============== 12710.8 LDB: Largest compute 5840 load 0.019411 is 16.3% of average load 0.119270 LDB: Average compute 0.001330 is 1.1% of average load 0.119270 LDB: TIME 12710.8 LOAD: AVG 0.11927 MAX 0.161696 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.891 MB LDB: TIME 12710.8 LOAD: AVG 0.11927 MAX 0.161696 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.891 MB LDB: TIME 12710.8 LOAD: AVG 0.11927 MAX 0.161696 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.891 MB LDB: ============== END OF LOAD BALANCING =============== 12710.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12710.8 PRESSURE: 4877000 -196.419 -83.2598 -132.641 -83.2596 174.316 -68.397 -132.643 -68.3972 63.9171 GPRESSURE: 4877000 -145.944 -52.9684 -82.4756 -64.4618 168.509 -64.9042 -161.085 -110.604 129.055 PRESSAVG: 4877000 -4.55722 13.5863 3.0729 13.5863 9.34187 -9.23445 3.0729 -9.23443 7.57732 GPRESSAVG: 4877000 -4.68897 13.6342 3.03698 13.9001 9.52154 -9.15866 3.65905 -9.09403 7.68556 TIMING: 4877000 CPU: 12709.1, 0.00256903/step Wall: 12709.1, 0.00256903/step, 3.65587 hours remaining, 211.945312 MB of memory in use. ENERGY: 4877000 571.9742 1777.5758 1721.9643 99.0194 -212189.3223 18127.1719 0.0000 0.0000 34534.7290 -155356.8877 299.5031 -189891.6167 -155265.6678 298.9191 13.9380 50.5402 560991.9662 4.1207 4.1727 PRESSURE: 4878000 -220.572 -98.4963 -54.3321 -98.4961 -259.34 -59.4786 -54.3321 -59.4794 -14.1787 GPRESSURE: 4878000 -179.492 -13.9339 -19.7458 -160.562 -221.053 -89.8179 -114.584 14.527 4.57104 PRESSAVG: 4878000 7.62866 -16.9611 -2.04115 -16.9612 2.36972 -14.0443 -2.04116 -14.0442 5.79748 GPRESSAVG: 4878000 7.89917 -16.9819 -2.32714 -17.1598 2.15028 -13.7481 -2.2459 -14.356 5.64625 TIMING: 4878000 CPU: 12711.6, 0.00256677/step Wall: 12711.6, 0.00256677/step, 3.65194 hours remaining, 211.945312 MB of memory in use. ENERGY: 4878000 586.6526 1793.8530 1728.1373 92.4906 -211854.8870 17934.4989 0.0000 0.0000 34497.2210 -155222.0336 299.1778 -189719.2546 -155120.9696 299.3712 -164.6969 -131.9914 561645.5235 5.2653 5.2319 PRESSURE: 4879000 0.669045 85.607 -55.9975 85.6067 106.104 -81.6689 -55.9964 -81.6685 47.0464 GPRESSURE: 4879000 47.1585 138.393 -41.327 57.1692 158.763 -65.2166 -38.4017 19.5953 44.3131 PRESSAVG: 4879000 18.3197 -19.4422 22.2118 -19.4422 -2.98697 0.300518 22.2119 0.300515 -17.6447 GPRESSAVG: 4879000 18.2342 -19.3337 22.2982 -19.5031 -3.21723 -0.109957 22.2817 0.567184 -17.2815 TIMING: 4879000 CPU: 12714.2, 0.00256463/step Wall: 12714.2, 0.00256463/step, 3.64818 hours remaining, 211.945312 MB of memory in use. ENERGY: 4879000 611.9277 1778.0468 1746.5595 109.2133 -212512.6875 18456.4068 0.0000 0.0000 34453.4344 -155357.0990 298.7981 -189810.5334 -155265.3248 299.6461 51.2732 83.4116 562632.8886 -0.7707 -0.7548 WRITING VELOCITIES TO RESTART FILE AT STEP 4880000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4880000 WRITING COORDINATES TO RESTART FILE AT STEP 4880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4880000 -95.5743 10.3188 86.579 10.3193 94.075 -117.447 86.5789 -117.448 204.793 GPRESSURE: 4880000 3.13338 63.2821 -15.3532 58.6916 99.6087 -70.5051 131.614 -117.313 189.89 PRESSAVG: 4880000 24.0513 11.6715 -10.8549 11.6715 -23.1083 -23.9076 -10.8549 -23.9076 3.58799 GPRESSAVG: 4880000 24.1558 11.5881 -10.6967 11.6527 -22.9619 -23.8516 -11.179 -23.6114 3.41364 TIMING: 4880000 CPU: 12716.8, 0.00258352/step Wall: 12716.8, 0.00258352/step, 3.67433 hours remaining, 212.070312 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: 4880000 619.8959 1855.2709 1738.0278 102.9210 -212651.0113 18421.8431 0.0000 0.0000 34636.1019 -155276.9507 300.3822 -189913.0526 -155183.5552 298.8326 67.7647 97.5439 563206.6702 1.5103 1.5358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4880000 LDB: ============= START OF LOAD BALANCING ============== 12720.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12720.8 LDB: =============== DONE WITH MIGRATION ================ 12720.8 LDB: ============= START OF LOAD BALANCING ============== 12721.1 LDB: Largest compute 5840 load 0.021001 is 17.6% of average load 0.119269 LDB: Average compute 0.001324 is 1.1% of average load 0.119269 LDB: TIME 12721.1 LOAD: AVG 0.119269 MAX 0.15798 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.75 MB LDB: TIME 12721.1 LOAD: AVG 0.119269 MAX 0.15798 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.953 MB LDB: TIME 12721.1 LOAD: AVG 0.119269 MAX 0.15798 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.953 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12721.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12721.1 PRESSURE: 4881000 -313.81 -114.154 71.3823 -114.153 190.224 134.839 71.3819 134.839 -26.527 GPRESSURE: 4881000 -198.897 -143.994 62.8904 -92.4951 140.49 125.316 99.2694 24.9754 15.9518 PRESSAVG: 4881000 20.6966 -13.2949 29.454 -13.2948 -25.4137 -11.4095 29.454 -11.4096 13.1094 GPRESSAVG: 4881000 20.6483 -13.5613 29.5728 -12.9204 -25.3908 -11.2806 29.7366 -11.7693 13.0833 TIMING: 4881000 CPU: 12719.4, 0.0025826/step Wall: 12719.4, 0.0025826/step, 3.67231 hours remaining, 211.316406 MB of memory in use. ENERGY: 4881000 582.9799 1816.0386 1736.2413 101.4114 -212220.9128 18113.1923 0.0000 0.0000 34778.4778 -155092.5714 301.6170 -189871.0492 -154995.3944 299.7636 -50.0378 -14.1516 562496.7618 2.7975 2.7803 PRESSURE: 4882000 -90.2523 -41.196 44.8124 -41.1951 -94.1579 -28.9148 44.8133 -28.9144 65.2507 GPRESSURE: 4882000 -75.1143 -11.0184 -5.04677 -55.0471 -48.2786 15.5943 81.6429 -80.4857 103.094 PRESSAVG: 4882000 -55.223 -14.8839 -4.85456 -14.8839 32.5575 -2.87917 -4.85452 -2.87916 8.968 GPRESSAVG: 4882000 -55.2126 -14.7418 -4.93587 -15.048 32.6158 -3.27579 -5.22963 -2.5313 8.95007 TIMING: 4882000 CPU: 12721.9, 0.00256107/step Wall: 12721.9, 0.00256107/step, 3.64099 hours remaining, 211.316406 MB of memory in use. ENERGY: 4882000 593.3300 1804.0557 1740.8145 107.5180 -212003.7531 18139.8260 0.0000 0.0000 34713.4394 -154904.7694 301.0529 -189618.2088 -154809.7642 300.3299 -39.7198 -6.7663 562829.1952 -4.5658 -4.5489 PRESSURE: 4883000 -170.662 151.642 -122.004 151.641 143.605 -288.914 -122.004 -288.914 -308.665 GPRESSURE: 4883000 -90.2495 212.777 -187.592 159.182 136.436 -267.619 -179.218 -315.836 -272.769 PRESSAVG: 4883000 -19.6859 -18.9849 13.7287 -18.9849 24.6434 12.9888 13.7287 12.9887 2.1412 GPRESSAVG: 4883000 -19.3884 -19.0425 13.3388 -18.9314 24.6194 13.3641 14.5515 12.536 2.12302 TIMING: 4883000 CPU: 12724.5, 0.00255336/step Wall: 12724.5, 0.00255336/step, 3.62932 hours remaining, 211.316406 MB of memory in use. ENERGY: 4883000 600.8134 1757.3993 1730.9517 97.5534 -211692.0265 17917.4395 0.0000 0.0000 34578.4272 -155009.4419 299.8821 -189587.8692 -154909.5287 300.1621 -111.9072 -75.5277 562707.3515 2.3662 2.4513 PRESSURE: 4884000 -92.9823 -10.1564 -8.36966 -10.1569 132.606 11.6883 -8.36969 11.6875 -91.638 GPRESSURE: 4884000 -18.9614 -9.13648 -17.183 -46.9413 118.399 70.2227 -78.0265 -8.14327 -51.1655 PRESSAVG: 4884000 -4.03939 -14.1164 7.27661 -14.1164 -2.36992 -50.6065 7.27661 -50.6065 -5.76537 GPRESSAVG: 4884000 -3.95407 -14.8264 7.42476 -13.6709 -2.40042 -50.6431 6.78151 -50.4171 -5.92561 TIMING: 4884000 CPU: 12727, 0.00255686/step Wall: 12727, 0.00255686/step, 3.63358 hours remaining, 211.316406 MB of memory in use. ENERGY: 4884000 638.7863 1825.5182 1722.2870 104.5758 -212217.0143 18211.9241 0.0000 0.0000 34547.9593 -155165.9636 299.6178 -189713.9229 -155074.6083 300.1695 -17.3380 16.0907 559883.9459 -4.0582 -4.0934 LDB: ============= START OF LOAD BALANCING ============== 12731.1 LDB: ============== END OF LOAD BALANCING =============== 12731.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12731.1 LDB: ============= START OF LOAD BALANCING ============== 12731.3 LDB: Largest compute 5840 load 0.021418 is 17.9% of average load 0.119363 LDB: Average compute 0.001326 is 1.1% of average load 0.119363 LDB: TIME 12731.3 LOAD: AVG 0.119363 MAX 0.157969 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.348 MB LDB: TIME 12731.3 LOAD: AVG 0.119363 MAX 0.157969 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.551 MB LDB: TIME 12731.3 LOAD: AVG 0.119363 MAX 0.157969 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.551 MB LDB: ============== END OF LOAD BALANCING =============== 12731.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12731.3 PRESSURE: 4885000 69.1043 -84.1124 183.9 -84.1122 32.6023 -2.91118 183.899 -2.91066 -226.166 GPRESSURE: 4885000 85.7818 -151.58 114.4 1.9689 71.0164 -112.203 146.286 0.761384 -176.398 PRESSAVG: 4885000 -24.6111 -4.33575 25.6371 -4.33577 2.27221 -30.2107 25.6371 -30.2107 33.9255 GPRESSAVG: 4885000 -24.8718 -3.78229 25.4727 -4.53871 2.64962 -30.6191 25.4619 -29.8594 34.0964 TIMING: 4885000 CPU: 12729.6, 0.00257115/step Wall: 12729.6, 0.00257115/step, 3.65317 hours remaining, 212.859375 MB of memory in use. ENERGY: 4885000 594.9034 1761.9681 1729.1401 112.0670 -212161.3403 18133.2250 0.0000 0.0000 34643.8980 -155186.1388 300.4498 -189830.0368 -155084.0315 299.6316 -41.4865 -6.5332 561699.9617 3.8622 3.9581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4885000 WRITING COORDINATES TO DCD FILE MD.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 152.64 -32.3316 101.381 -32.3318 151.092 72.9464 101.382 72.9466 5.41837 GPRESSURE: 4886000 213.3 -122.763 7.69431 -56.6621 135.594 45.5753 101.097 18.7871 55.7744 PRESSAVG: 4886000 3.52525 11.1744 -0.577756 11.1744 14.6626 -3.82681 -0.577744 -3.82684 -14.4802 GPRESSAVG: 4886000 3.72394 11.0036 0.158499 10.8723 14.2177 -3.55383 -0.206802 -4.09032 -14.4075 TIMING: 4886000 CPU: 12732.3, 0.00264472/step Wall: 12732.3, 0.00264472/step, 3.75697 hours remaining, 213.187500 MB of memory in use. ENERGY: 4886000 605.9752 1829.5001 1717.6642 111.4952 -212957.8389 18493.8138 0.0000 0.0000 34402.1902 -155797.2002 298.3536 -190199.3904 -155706.1123 299.2412 103.0500 134.8895 559671.3848 1.2359 1.1780 PRESSURE: 4887000 0.515617 188.688 117.317 188.689 160.072 10.6479 117.319 10.6486 -343.271 GPRESSURE: 4887000 46.3174 122.222 145.705 290.423 137.886 65.8004 19.4407 -28.759 -265.188 PRESSAVG: 4887000 18.099 -10.0853 -17.674 -10.0853 20.5617 -0.65253 -17.674 -0.652539 -53.7169 GPRESSAVG: 4887000 18.0174 -10.0832 -17.9952 -9.7629 21.1361 -0.244652 -17.6369 -0.801809 -53.9526 TIMING: 4887000 CPU: 12734.8, 0.00255551/step Wall: 12734.8, 0.00255551/step, 3.62953 hours remaining, 213.187500 MB of memory in use. ENERGY: 4887000 571.7306 1818.0335 1733.8276 94.0708 -212073.8957 18009.0147 0.0000 0.0000 34442.3213 -155404.8973 298.7017 -189847.2186 -155303.9144 298.5648 -60.8944 -26.9950 561416.9480 -5.0187 -4.9331 PRESSURE: 4888000 -115.052 115.75 -63.3526 115.749 53.3646 27.8507 -63.3533 27.8513 -73.9227 GPRESSURE: 4888000 -79.7756 44.5846 -68.9465 177.593 72.0822 57.5594 -51.6628 -9.26385 -33.3056 PRESSAVG: 4888000 8.97286 21.0345 8.70467 21.0344 6.04158 1.54603 8.70466 1.54607 -17.516 GPRESSAVG: 4888000 9.1611 21.4131 8.79151 20.8884 5.75963 1.09317 8.55922 2.17571 -17.1725 TIMING: 4888000 CPU: 12737.4, 0.00255317/step Wall: 12737.4, 0.00255317/step, 3.6255 hours remaining, 213.187500 MB of memory in use. ENERGY: 4888000 622.4350 1759.2834 1751.0809 103.6985 -212508.4179 18328.6943 0.0000 0.0000 34263.3815 -155679.8443 297.1498 -189943.2258 -155582.2479 298.9447 -45.2035 -13.6664 562652.5315 -0.8339 -0.7506 LDB: ============= START OF LOAD BALANCING ============== 12741.4 LDB: ============== END OF LOAD BALANCING =============== 12741.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12741.4 LDB: ============= START OF LOAD BALANCING ============== 12741.7 LDB: Largest compute 5840 load 0.020438 is 17.1% of average load 0.119375 LDB: Average compute 0.001324 is 1.1% of average load 0.119375 LDB: TIME 12741.7 LOAD: AVG 0.119375 MAX 0.160393 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.926 MB LDB: TIME 12741.7 LOAD: AVG 0.119375 MAX 0.160393 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.926 MB LDB: TIME 12741.7 LOAD: AVG 0.119375 MAX 0.160393 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.926 MB LDB: ============== END OF LOAD BALANCING =============== 12741.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12741.7 PRESSURE: 4889000 -8.54039 -8.81542 -6.60431 -8.81512 -31.2326 74.1382 -6.60372 74.1404 -53.5294 GPRESSURE: 4889000 24.2997 -23.4278 10.9687 -83.9925 25.5738 49.1123 29.5605 105.85 -39.1893 PRESSAVG: 4889000 10.8531 -9.5706 -37.2446 -9.5706 -19.7312 -2.64844 -37.2445 -2.64848 8.12065 GPRESSAVG: 4889000 10.7783 -9.43117 -37.607 -9.93605 -19.6615 -2.58435 -36.9523 -3.1171 8.05159 TIMING: 4889000 CPU: 12739.9, 0.00256115/step Wall: 12739.9, 0.00256115/step, 3.63612 hours remaining, 211.257812 MB of memory in use. ENERGY: 4889000 599.6378 1793.5553 1736.5419 102.1287 -212284.8823 18442.1306 0.0000 0.0000 34241.1290 -155369.7590 296.9568 -189610.8880 -155286.3871 298.2580 -31.1008 3.5614 563034.5740 -0.2525 -0.2772 WRITING COORDINATES TO DCD FILE MD.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: 4890000 67.3008 44.2886 17.301 44.2879 -51.7818 -34.2955 17.3017 -34.2952 -153.924 GPRESSURE: 4890000 34.2346 134.197 -71.0509 -5.28361 44.0894 -32.9053 48.0728 -101.802 -119.565 PRESSAVG: 4890000 9.94704 12.8583 3.49687 12.8583 -14.1032 5.64464 3.49692 5.64464 5.75436 GPRESSAVG: 4890000 9.82036 13.1863 4.2976 12.5524 -13.9043 5.90306 3.15379 5.65666 5.54712 TIMING: 4890000 CPU: 12742.5, 0.00257943/step Wall: 12742.5, 0.00257943/step, 3.66135 hours remaining, 211.386719 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: 4890000 610.1168 1805.9906 1705.7526 114.6122 -211673.5526 18053.5595 0.0000 0.0000 34549.2684 -154834.2524 299.6292 -189383.5208 -154739.7438 300.4102 -46.1349 -13.7469 562521.2446 0.5327 0.4877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4890000 PRESSURE: 4891000 -57.1095 19.4646 -118.359 19.4655 -105.092 131.604 -118.361 131.604 74.2295 GPRESSURE: 4891000 39.1636 83.2517 -102.011 -47.6689 -74.0609 102.896 -93.1462 131.844 62.2519 PRESSAVG: 4891000 12.0815 6.77073 15.9418 6.77071 -15.997 -12.5854 15.9418 -12.5854 9.24292 GPRESSAVG: 4891000 12.295 5.95627 15.4084 7.37556 -16.2833 -12.9795 15.6352 -12.7208 9.13211 TIMING: 4891000 CPU: 12745.1, 0.00255664/step Wall: 12745.1, 0.00255664/step, 3.6283 hours remaining, 211.386719 MB of memory in use. ENERGY: 4891000 608.5443 1746.8147 1724.6394 99.7642 -212327.0025 18199.3762 0.0000 0.0000 34707.6896 -155240.1741 301.0031 -189947.8637 -155145.6848 300.5119 -29.3239 9.1182 560580.7445 1.7758 1.7146 PRESSURE: 4892000 -82.4668 44.5014 -74.1004 44.5012 -186.402 91.6918 -74.1009 91.6918 210.889 GPRESSURE: 4892000 -58.8992 122.318 -114.886 70.2986 -141.599 104.331 -82.5619 92.5374 244.57 PRESSAVG: 4892000 -18.6571 30.4363 4.0331 30.4363 14.9789 9.48605 4.0331 9.48604 9.83978 GPRESSAVG: 4892000 -18.9484 30.4555 4.28119 30.5228 15.3196 9.95524 4.09865 9.78027 9.85783 TIMING: 4892000 CPU: 12747.6, 0.00255136/step Wall: 12747.6, 0.00255136/step, 3.62009 hours remaining, 211.386719 MB of memory in use. ENERGY: 4892000 568.1251 1781.1828 1737.1939 97.1903 -212407.9140 18225.7755 0.0000 0.0000 34378.7898 -155619.6566 298.1507 -189998.4464 -155529.2826 299.1168 -19.3267 14.6906 559775.5281 2.0539 2.0763 LDB: ============= START OF LOAD BALANCING ============== 12751.6 LDB: ============== END OF LOAD BALANCING =============== 12751.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12751.6 LDB: ============= START OF LOAD BALANCING ============== 12751.9 LDB: Largest compute 5840 load 0.020599 is 17.3% of average load 0.119328 LDB: Average compute 0.001324 is 1.1% of average load 0.119328 LDB: TIME 12751.9 LOAD: AVG 0.119328 MAX 0.159021 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 12751.9 LOAD: AVG 0.119328 MAX 0.159021 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 12751.9 LOAD: AVG 0.119328 MAX 0.159021 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12751.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12751.9 PRESSURE: 4893000 39.1567 106.703 -40.8716 106.703 178.9 -192.59 -40.8723 -192.588 -167.503 GPRESSURE: 4893000 61.3341 43.9112 -53.1007 98.3187 222.52 -149.535 -23.7489 -131.206 -134.701 PRESSAVG: 4893000 -22.1606 1.5252 8.95827 1.52517 19.8237 5.3226 8.95831 5.32256 6.63144 GPRESSAVG: 4893000 -22.3958 1.69752 8.71325 1.21267 20.0765 4.94377 9.11864 5.41274 6.60814 TIMING: 4893000 CPU: 12750.2, 0.0025726/step Wall: 12750.2, 0.0025726/step, 3.64952 hours remaining, 211.261719 MB of memory in use. ENERGY: 4893000 613.8412 1784.5539 1729.2793 102.1754 -212448.2147 18241.2130 0.0000 0.0000 34432.5661 -155544.5858 298.6171 -189977.1519 -155447.3026 298.7656 16.8511 49.7179 561722.9519 1.4315 1.4296 PRESSURE: 4894000 -19.6326 -86.018 -29.76 -86.0177 34.4392 97.8235 -29.7621 97.823 -97.8424 GPRESSURE: 4894000 71.3977 -38.2715 -71.8387 -89.0555 7.74262 79.9948 -108.241 95.5788 -66.7106 PRESSAVG: 4894000 -5.986 29.486 7.46284 29.486 -2.45868 25.648 7.46283 25.648 11.7509 GPRESSAVG: 4894000 -5.59901 29.5234 7.68692 29.595 -2.83465 25.8374 7.89332 25.5591 11.8564 TIMING: 4894000 CPU: 12752.7, 0.00255704/step Wall: 12752.7, 0.00255704/step, 3.62673 hours remaining, 211.261719 MB of memory in use. ENERGY: 4894000 616.6102 1784.0279 1788.7025 107.7355 -212144.8491 18125.5298 0.0000 0.0000 34332.0061 -155390.2371 297.7450 -189722.2432 -155296.9667 299.2107 -27.6786 4.1432 560828.0522 1.1021 1.1409 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4895000 WRITING COORDINATES TO RESTART FILE AT STEP 4895000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4895000 -31.6426 -3.01526 -82.9708 -3.01491 -19.5548 -130.801 -82.9704 -130.801 -112.527 GPRESSURE: 4895000 -3.96636 -26.7507 -46.5393 -80.0989 -34.5455 -121.903 -73.1467 -98.4719 -25.4059 PRESSAVG: 4895000 -9.29016 11.9531 10.261 11.9531 6.1308 7.05802 10.261 7.058 0.229333 GPRESSAVG: 4895000 -9.05747 11.4393 10.5389 12.5758 5.89996 6.88342 9.59505 7.14909 0.263168 TIMING: 4895000 CPU: 12755.3, 0.00256567/step Wall: 12755.3, 0.00256567/step, 3.63827 hours remaining, 211.261719 MB of memory in use. ENERGY: 4895000 622.4945 1771.4656 1744.4864 91.8070 -212258.3671 18295.2221 0.0000 0.0000 34386.1788 -155346.7127 298.2148 -189732.8915 -155259.2766 299.5504 -54.5747 -21.3059 561414.8547 -0.9767 -0.9648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4895000 WRITING VELOCITIES TO RESTART FILE AT STEP 4895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4896000 -74.4665 -11.1182 66.2254 -11.1184 -24.9901 -77.8222 66.2252 -77.8209 -126.649 GPRESSURE: 4896000 -10.0123 -25.7542 49.0938 -20.8036 19.7731 -91.9166 122.988 -44.0367 -128.077 PRESSAVG: 4896000 -30.3139 2.74862 -3.13817 2.74863 -17.3021 -13.1806 -3.13817 -13.1807 41.5721 GPRESSAVG: 4896000 -30.4195 3.08399 -3.32086 2.70818 -17.111 -13.3531 -2.87644 -13.1057 41.5603 TIMING: 4896000 CPU: 12757.9, 0.00256374/step Wall: 12757.9, 0.00256374/step, 3.63481 hours remaining, 211.261719 MB of memory in use. ENERGY: 4896000 670.5919 1729.3229 1755.2337 98.3570 -212379.3708 18278.3704 0.0000 0.0000 34604.8927 -155242.6021 300.1116 -189847.4948 -155149.5119 299.5371 -75.3686 -39.4389 561305.7129 -2.0146 -1.9901 LDB: ============= START OF LOAD BALANCING ============== 12761.9 LDB: ============== END OF LOAD BALANCING =============== 12761.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12761.9 LDB: ============= START OF LOAD BALANCING ============== 12762.2 LDB: Largest compute 5839 load 0.021742 is 18.2% of average load 0.119361 LDB: Average compute 0.001317 is 1.1% of average load 0.119361 LDB: TIME 12762.2 LOAD: AVG 0.119361 MAX 0.158468 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.758 MB LDB: TIME 12762.2 LOAD: AVG 0.119361 MAX 0.158468 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: TIME 12762.2 LOAD: AVG 0.119361 MAX 0.158468 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: ============== END OF LOAD BALANCING =============== 12762.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12762.2 PRESSURE: 4897000 -201.152 -103.384 -169.999 -103.385 -30.8805 45.6397 -169.999 45.6402 -79.6299 GPRESSURE: 4897000 -175.986 -17.0556 -117.13 -245.262 18.4375 10.5226 -121.09 153.152 -47.1046 PRESSAVG: 4897000 -13.3305 -3.45332 6.68174 -3.45333 30.5625 17.6583 6.68176 17.6583 -7.63327 GPRESSAVG: 4897000 -13.298 -3.37294 6.61861 -3.80341 30.2246 18.1837 6.41135 17.7834 -7.76387 TIMING: 4897000 CPU: 12760.5, 0.00258485/step Wall: 12760.5, 0.00258485/step, 3.66403 hours remaining, 211.515625 MB of memory in use. ENERGY: 4897000 589.5243 1802.0092 1777.5978 102.3743 -211811.7671 17817.6482 0.0000 0.0000 34398.3751 -155324.2382 298.3205 -189722.6133 -155230.4959 299.1517 -103.8876 -68.2176 560893.5579 3.1996 3.0543 PRESSURE: 4898000 117.268 -129.364 -9.70858 -129.363 -78.2784 -61.4025 -9.70793 -61.4032 -62.996 GPRESSURE: 4898000 103.504 -101.465 64.0231 -89.7248 -33.1255 -78.5387 -24.1864 -105.587 8.40714 PRESSAVG: 4898000 25.7223 2.14389 -3.28215 2.1439 -8.43512 1.33765 -3.28217 1.33768 -7.02256 GPRESSAVG: 4898000 25.5743 1.99913 -3.1317 2.30381 -8.34387 0.833938 -3.16962 1.36156 -7.21161 TIMING: 4898000 CPU: 12763, 0.00256708/step Wall: 12763, 0.00256708/step, 3.63812 hours remaining, 211.585938 MB of memory in use. ENERGY: 4898000 591.9666 1786.9976 1744.8316 109.0135 -212277.0443 18094.4989 0.0000 0.0000 34482.6175 -155467.1186 299.0511 -189949.7362 -155372.8310 299.5639 -8.0021 26.2620 561427.9108 3.4215 3.3396 PRESSURE: 4899000 114.504 59.5451 -14.5802 59.5454 127.422 256.083 -14.5809 256.082 83.8032 GPRESSURE: 4899000 124.026 151.453 -39.0719 -49.8712 204.639 177.479 0.0172157 281.764 91.4112 PRESSAVG: 4899000 8.15876 -40.883 14.6704 -40.883 12.7794 29.9927 14.6703 29.9927 -18.198 GPRESSAVG: 4899000 8.36386 -40.7656 14.2918 -40.9852 12.7375 30.0499 14.9501 29.6653 -18.471 TIMING: 4899000 CPU: 12765.6, 0.00256026/step Wall: 12765.6, 0.00256026/step, 3.62774 hours remaining, 211.585938 MB of memory in use. ENERGY: 4899000 643.3014 1741.6067 1728.9503 97.5358 -212643.7066 18491.7785 0.0000 0.0000 34539.4921 -155401.0418 299.5444 -189940.5338 -155314.2201 299.4455 108.5762 140.0254 560628.9970 0.9134 0.8768 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4900000 WRITING COORDINATES TO RESTART FILE AT STEP 4900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4900000 116.44 -278.455 -67.4223 -278.455 253.403 -28.8466 -67.4231 -28.847 83.2954 GPRESSURE: 4900000 196.45 -280.519 -102.393 -264.449 269.793 -45.7158 -55.9063 1.12217 90.6031 PRESSAVG: 4900000 17.9406 -19.6174 -30.4721 -19.6174 51.2847 -10.1303 -30.4722 -10.1304 -40.9168 GPRESSAVG: 4900000 17.9211 -19.4722 -30.2109 -19.8677 51.4929 -10.1052 -30.6247 -9.78911 -40.9487 TIMING: 4900000 CPU: 12768.2, 0.0026661/step Wall: 12768.2, 0.0026661/step, 3.77697 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: 4900000 584.4195 1799.2102 1727.4105 94.3069 -212568.4404 18279.0524 0.0000 0.0000 34611.1583 -155472.8826 300.1659 -190084.0409 -155376.0407 299.5195 151.0459 185.6154 559808.2253 9.4361 9.4884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900000 WRITING VELOCITIES TO RESTART FILE AT STEP 4900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12772.3 LDB: ============== END OF LOAD BALANCING =============== 12772.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12772.3 LDB: ============= START OF LOAD BALANCING ============== 12772.5 LDB: Largest compute 5839 load 0.022203 is 18.6% of average load 0.119359 LDB: Average compute 0.001321 is 1.1% of average load 0.119359 LDB: TIME 12772.6 LOAD: AVG 0.119359 MAX 0.159979 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.156 MB LDB: TIME 12772.6 LOAD: AVG 0.119359 MAX 0.159979 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: TIME 12772.6 LOAD: AVG 0.119359 MAX 0.159979 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.359 MB LDB: ============== END OF LOAD BALANCING =============== 12772.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12772.6 PRESSURE: 4901000 -13.2789 23.8933 -191.658 23.8934 -327.746 -151.325 -191.657 -151.325 -213.724 GPRESSURE: 4901000 30.3708 44.4073 -169.601 69.1763 -291.951 -157.808 -178.689 -124.032 -182.143 PRESSAVG: 4901000 -25.8859 -3.89771 -10.5397 -3.89766 25.716 9.43501 -10.5397 9.435 15.4798 GPRESSAVG: 4901000 -26.0938 -4.05268 -10.6419 -3.65444 25.6444 9.69284 -10.5821 9.14811 15.5294 TIMING: 4901000 CPU: 12770.8, 0.00257366/step Wall: 12770.8, 0.00257366/step, 3.6453 hours remaining, 212.796875 MB of memory in use. ENERGY: 4901000 599.6795 1745.5386 1733.7382 95.4490 -212537.9562 18260.7997 0.0000 0.0000 34415.5109 -155687.2404 298.4692 -190102.7513 -155590.7808 298.8238 -184.9163 -147.9077 563365.5924 5.1033 5.0267 PRESSURE: 4902000 56.1949 192.259 179.567 192.259 189.799 61.3794 179.568 61.3795 300.462 GPRESSURE: 4902000 66.5394 169 146.576 231.049 222.653 84.4201 183.321 50.551 367.112 PRESSAVG: 4902000 -18.6003 8.0507 14.5858 8.05072 15.41 7.81634 14.5857 7.8163 14.8621 GPRESSAVG: 4902000 -18.6542 7.95394 14.4905 7.79253 15.5741 7.71806 15.1508 7.63444 14.74 TIMING: 4902000 CPU: 12773.4, 0.00255606/step Wall: 12773.4, 0.00255606/step, 3.61966 hours remaining, 212.867188 MB of memory in use. ENERGY: 4902000 579.7428 1760.9577 1733.8181 107.8544 -212573.1990 18406.8778 0.0000 0.0000 34358.1776 -155625.7707 297.9719 -189983.9482 -155534.4507 298.2600 182.1518 218.7681 561797.0441 3.8906 3.8866 PRESSURE: 4903000 -13.5898 -100.975 65.1765 -100.976 -53.5141 -43.5969 65.1769 -43.5972 -85.2523 GPRESSURE: 4903000 61.9189 -158.378 55.0874 -89.5457 -25.5199 -49.603 22.6608 -13.8828 -94.085 PRESSAVG: 4903000 5.64882 25.7794 -11.1204 25.7794 51.3153 -7.19068 -11.1204 -7.19063 -35.3329 GPRESSAVG: 4903000 5.51341 25.952 -11.3102 25.6892 51.2576 -7.68537 -11.6049 -6.94971 -35.4916 TIMING: 4903000 CPU: 12775.9, 0.00256285/step Wall: 12775.9, 0.00256285/step, 3.62857 hours remaining, 212.867188 MB of memory in use. ENERGY: 4903000 614.9056 1847.4802 1733.2159 105.7439 -212773.5322 18309.9519 0.0000 0.0000 34391.9815 -155770.2532 298.2651 -190162.2347 -155677.1138 298.0237 -50.7854 -19.2287 560797.2721 7.2104 7.0931 PRESSURE: 4904000 -123.829 22.3331 81.8615 22.3328 -90.4045 -38.9956 81.8615 -38.9966 -4.1022 GPRESSURE: 4904000 -123.46 51.1135 31.2765 -41.1339 -45.3611 -86.3683 130.214 -36.0363 42.3297 PRESSAVG: 4904000 -14.237 -17.4289 -0.316857 -17.4289 28.1836 11.6491 -0.316861 11.6491 8.27241 GPRESSAVG: 4904000 -14.1667 -17.9183 -0.347343 -17.1085 28.0949 11.5488 0.112155 12.1707 8.31702 TIMING: 4904000 CPU: 12778.5, 0.00255872/step Wall: 12778.5, 0.00255872/step, 3.62201 hours remaining, 212.867188 MB of memory in use. ENERGY: 4904000 628.6699 1786.3095 1720.2173 104.1278 -212232.8764 18075.1271 0.0000 0.0000 34501.7199 -155416.7048 299.2168 -189918.4248 -155329.2731 298.6839 -72.7785 -42.1640 561407.1937 7.4064 7.4151 LDB: ============= START OF LOAD BALANCING ============== 12782.5 LDB: ============== END OF LOAD BALANCING =============== 12782.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12782.5 LDB: ============= START OF LOAD BALANCING ============== 12782.8 LDB: Largest compute 5839 load 0.021480 is 18.0% of average load 0.119347 LDB: Average compute 0.001330 is 1.1% of average load 0.119347 LDB: TIME 12782.8 LOAD: AVG 0.119347 MAX 0.161816 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.344 MB LDB: TIME 12782.8 LOAD: AVG 0.119347 MAX 0.161816 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.348 MB LDB: TIME 12782.8 LOAD: AVG 0.119347 MAX 0.161816 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12782.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12782.8 PRESSURE: 4905000 -99.0065 50.5093 139.493 50.509 114.962 48.0159 139.492 48.0162 -38.4429 GPRESSURE: 4905000 -31.2905 3.76521 36.6354 70.8484 104.818 108.057 226.107 -39.7052 -0.0673254 PRESSAVG: 4905000 3.05614 -11.2737 22.9781 -11.2737 12.4241 4.48363 22.9781 4.48366 -12.0484 GPRESSAVG: 4905000 3.16301 -11.0757 22.9198 -11.4246 12.4341 4.74563 22.7516 4.39364 -12.1499 TIMING: 4905000 CPU: 12781.1, 0.00256786/step Wall: 12781.1, 0.00256786/step, 3.63424 hours remaining, 210.339844 MB of memory in use. ENERGY: 4905000 615.4171 1819.1837 1725.9734 99.4595 -212596.4665 18290.6421 0.0000 0.0000 34462.2873 -155583.5035 298.8748 -190045.7908 -155490.2372 298.7549 -7.4958 24.4867 560771.0074 1.1440 1.1491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4905000 WRITING COORDINATES TO DCD FILE MD.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 -23.1354 27.9053 84.7551 27.9064 -22.1758 -28.574 84.7549 -28.5723 -61.167 GPRESSURE: 4906000 -26.8453 110.838 -31.5693 -7.9468 -2.93096 -29.8784 105.5 -32.6248 16.2584 PRESSAVG: 4906000 -3.04054 33.9611 -1.90863 33.9611 2.97591 -8.53768 -1.90862 -8.53777 5.85229 GPRESSAVG: 4906000 -3.21187 33.9784 -2.09937 34.1267 2.97376 -8.72485 -2.15753 -8.72855 5.96692 TIMING: 4906000 CPU: 12783.7, 0.00264834/step Wall: 12783.7, 0.00264834/step, 3.7474 hours remaining, 210.539062 MB of memory in use. ENERGY: 4906000 616.8080 1778.6082 1724.3545 104.2907 -212234.3306 18063.3017 0.0000 0.0000 34664.6955 -155282.2721 300.6302 -189946.9676 -155189.1856 299.3125 -35.4927 -4.5060 558856.8698 1.9292 1.9096 PRESSURE: 4907000 210.842 36.045 -102.043 36.0448 125.069 67.9278 -102.043 67.9281 47.8493 GPRESSURE: 4907000 226.221 -26.0295 -29.6575 65.2839 197.902 51.0165 -159.2 26.6382 42.1124 PRESSAVG: 4907000 -49.7236 6.62763 24.8636 6.62765 44.6242 0.443435 24.8636 0.443413 -11.292 GPRESSAVG: 4907000 -49.6506 6.6374 25.1219 6.98136 44.5465 0.630272 25.0075 -0.14255 -11.3028 TIMING: 4907000 CPU: 12786.3, 0.00255597/step Wall: 12786.3, 0.00255597/step, 3.61599 hours remaining, 210.539062 MB of memory in use. ENERGY: 4907000 559.9479 1780.5335 1762.2322 110.4492 -212229.2927 18251.4997 0.0000 0.0000 34474.1294 -155290.5009 298.9775 -189764.6302 -155199.9757 299.4774 127.9200 155.4117 560551.0479 -5.4638 -5.4689 PRESSURE: 4908000 -268.925 58.812 -17.4988 58.8114 -127.995 20.0731 -17.4988 20.0734 48.4882 GPRESSURE: 4908000 -231.814 111.987 34.6865 83.9329 -103.082 72.7406 -20.8877 5.95792 76.2175 PRESSAVG: 4908000 38.8771 7.42273 -9.92667 7.42273 7.49431 12.7081 -9.92665 12.7082 -39.9338 GPRESSAVG: 4908000 39.1439 7.93707 -10.0223 7.17866 7.29179 12.6574 -9.8037 13.1292 -39.7775 TIMING: 4908000 CPU: 12788.8, 0.00256389/step Wall: 12788.8, 0.00256389/step, 3.62648 hours remaining, 210.539062 MB of memory in use. ENERGY: 4908000 619.1322 1812.7777 1752.2301 91.8545 -212647.6538 18290.0972 0.0000 0.0000 34880.0776 -155201.4845 302.4981 -190081.5621 -155100.1395 299.4769 -116.1440 -86.2261 562825.8487 2.1459 2.2194 LDB: ============= START OF LOAD BALANCING ============== 12792.9 LDB: ============== END OF LOAD BALANCING =============== 12792.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12792.9 LDB: ============= START OF LOAD BALANCING ============== 12793.1 LDB: Largest compute 5839 load 0.022853 is 19.1% of average load 0.119351 LDB: Average compute 0.001327 is 1.1% of average load 0.119351 LDB: TIME 12793.1 LOAD: AVG 0.119351 MAX 0.160318 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.34 MB LDB: TIME 12793.1 LOAD: AVG 0.119351 MAX 0.160318 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: TIME 12793.1 LOAD: AVG 0.119351 MAX 0.160318 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12793.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12793.1 PRESSURE: 4909000 29.9823 -0.215617 85.2939 -0.21548 -214.024 37.6804 85.2936 37.6818 24.9405 GPRESSURE: 4909000 96.0737 71.1265 97.6026 7.34025 -211.621 28.8074 159.573 80.6258 59.1374 PRESSAVG: 4909000 1.66252 -17.1472 -25.6019 -17.1471 2.87987 -4.73721 -25.6019 -4.73721 12.5435 GPRESSAVG: 4909000 1.99291 -17.1525 -25.3914 -17.2989 2.39176 -4.63062 -25.6298 -4.96595 12.4998 TIMING: 4909000 CPU: 12791.4, 0.00256955/step Wall: 12791.4, 0.00256955/step, 3.63377 hours remaining, 212.085938 MB of memory in use. ENERGY: 4909000 621.4138 1792.3786 1739.2393 91.6405 -212322.4025 18191.9431 0.0000 0.0000 34486.8422 -155398.9450 299.0878 -189885.7872 -155308.5388 299.5493 -53.0339 -18.8032 561360.6397 5.6953 5.6282 WRITING COORDINATES TO DCD FILE MD.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: 4910000 39.5421 -115.753 -132.984 -115.752 -192.553 -42.7206 -132.985 -42.7207 87.3111 GPRESSURE: 4910000 24.6138 -114.831 -108.075 -103.808 -94.8033 -86.9011 -121.993 -41.6634 103.864 PRESSAVG: 4910000 6.05744 -23.4937 3.68032 -23.4937 20.0702 6.70482 3.68029 6.70485 -27.3285 GPRESSAVG: 4910000 5.72876 -23.4972 3.60749 -23.3259 20.5639 6.29312 3.29605 6.71826 -27.4224 TIMING: 4910000 CPU: 12794, 0.00257855/step Wall: 12794, 0.00257855/step, 3.64579 hours remaining, 212.210938 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: 4910000 592.4022 1816.1034 1771.6855 109.4989 -212352.0932 18355.2252 0.0000 0.0000 34444.9700 -155262.2080 298.7246 -189707.1780 -155174.7359 299.3977 -21.9000 11.2250 563755.0715 -0.4003 -0.3766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4910000 PRESSURE: 4911000 -80.7573 -117.371 -137.703 -117.371 -172.298 -91.3968 -137.703 -91.3972 -78.1762 GPRESSURE: 4911000 -118.634 -203.084 -221.903 -74.9845 -77.8259 -45.888 -73.3833 -33.6954 -29.3635 PRESSAVG: 4911000 2.8238 0.787969 -13.4068 0.78797 -14.9333 4.82252 -13.4068 4.82252 21.8471 GPRESSAVG: 4911000 2.85749 0.711847 -13.0844 0.984967 -15.0061 5.13453 -13.6089 4.41599 21.9274 TIMING: 4911000 CPU: 12796.5, 0.00256374/step Wall: 12796.5, 0.00256374/step, 3.62413 hours remaining, 212.210938 MB of memory in use. ENERGY: 4911000 610.4899 1745.1083 1756.8758 102.7318 -212163.5738 18066.1141 0.0000 0.0000 34599.9436 -155282.3104 300.0687 -189882.2540 -155191.2472 299.2164 -110.4105 -75.2744 561162.9641 3.2459 3.2596 PRESSURE: 4912000 -51.0367 -101.255 112.421 -101.255 143.464 -74.6441 112.42 -74.6444 140.49 GPRESSURE: 4912000 3.36052 -47.7341 124.138 -164.17 184.254 -121.157 143.433 -94.0424 149.229 PRESSAVG: 4912000 -18.6551 11.7104 42.0761 11.7104 11.5476 20.8326 42.0761 20.8325 -12.6566 GPRESSAVG: 4912000 -18.803 11.4995 41.9618 11.3403 11.7469 20.3312 42.5144 21.5381 -12.7028 TIMING: 4912000 CPU: 12799.1, 0.00255558/step Wall: 12799.1, 0.00255558/step, 3.61188 hours remaining, 212.210938 MB of memory in use. ENERGY: 4912000 614.7677 1827.6100 1728.8649 100.4145 -212530.2449 18482.4376 0.0000 0.0000 34487.0786 -155289.0716 299.0898 -189776.1503 -155199.9683 299.4465 77.6391 112.2813 561260.7265 -6.5880 -6.5863 LDB: ============= START OF LOAD BALANCING ============== 12803.1 LDB: ============== END OF LOAD BALANCING =============== 12803.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12803.1 LDB: ============= START OF LOAD BALANCING ============== 12803.4 LDB: Largest compute 5839 load 0.022322 is 18.7% of average load 0.119356 LDB: Average compute 0.001328 is 1.1% of average load 0.119356 LDB: TIME 12803.4 LOAD: AVG 0.119356 MAX 0.160703 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.312 MB LDB: TIME 12803.4 LOAD: AVG 0.119356 MAX 0.160703 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: TIME 12803.4 LOAD: AVG 0.119356 MAX 0.160703 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12803.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12803.4 PRESSURE: 4913000 57.5127 34.4137 202.841 34.4145 96.7045 -80.9047 202.84 -80.906 -76.1554 GPRESSURE: 4913000 83.3186 65.6475 149.67 30.7932 126.088 -3.99962 241.925 -53.6235 -25.2322 PRESSAVG: 4913000 16.8585 -1.82675 16.8962 -1.82676 -0.13409 0.815478 16.8961 0.815437 -3.22852 GPRESSAVG: 4913000 16.8353 -1.76313 16.6468 -1.34124 -0.485868 1.18879 17.1423 0.893265 -3.31386 TIMING: 4913000 CPU: 12801.7, 0.00257308/step Wall: 12801.7, 0.00257308/step, 3.63591 hours remaining, 212.148438 MB of memory in use. ENERGY: 4913000 580.4248 1787.1203 1795.1155 94.9876 -212440.2445 18484.8154 0.0000 0.0000 34323.6407 -155374.1403 297.6724 -189697.7810 -155285.0688 298.5787 26.0206 61.3914 562611.3244 4.4986 4.3452 PRESSURE: 4914000 175.067 -17.1919 16.2502 -17.1927 -110.892 53.3622 16.2497 53.3632 126.629 GPRESSURE: 4914000 166.537 52.3242 -18.1033 -86.6747 -43.6557 34.8145 29.9531 -45.8778 170.446 PRESSAVG: 4914000 -4.24591 9.80575 43.0442 9.80578 -9.10954 16.4746 43.0442 16.4746 3.70354 GPRESSAVG: 4914000 -4.34083 9.67027 42.9927 9.34922 -9.22166 16.5437 42.8268 16.5339 3.73155 TIMING: 4914000 CPU: 12804.2, 0.00254787/step Wall: 12804.2, 0.00254787/step, 3.59957 hours remaining, 212.347656 MB of memory in use. ENERGY: 4914000 599.9343 1792.3410 1775.1409 97.0745 -212582.7345 18392.6859 0.0000 0.0000 34558.3257 -155367.2321 299.7077 -189925.5579 -155273.7899 299.4177 63.6016 97.7758 561320.6051 -3.2173 -3.2770 PRESSURE: 4915000 -13.1207 -29.2913 30.6884 -29.2923 248.823 67.9579 30.6874 67.9591 -90.3389 GPRESSURE: 4915000 15.807 -14.6415 125.408 -20.1542 277.1 39.1029 14.16 141.462 -52.761 PRESSAVG: 4915000 10.3965 -7.31912 0.151942 -7.31913 48.0963 -4.68321 0.151963 -4.68323 -40.9256 GPRESSAVG: 4915000 10.5202 -6.89863 0.996254 -7.30245 47.9064 -4.98938 -0.153541 -4.44641 -41.0352 TIMING: 4915000 CPU: 12806.8, 0.00255427/step Wall: 12806.8, 0.00255427/step, 3.60791 hours remaining, 212.347656 MB of memory in use. ENERGY: 4915000 558.9763 1801.4776 1777.8836 100.8259 -212505.3099 18289.2181 0.0000 0.0000 34393.7782 -155583.1501 298.2807 -189976.9283 -155491.0888 299.0087 48.4544 80.0488 560894.2591 5.8557 5.7971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4915000 WRITING COORDINATES TO DCD FILE MD.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 4.32521 -44.5433 -128.575 -44.5429 -160.643 -92.0128 -128.576 -92.0129 -255.712 GPRESSURE: 4916000 39.2699 -83.734 -156.801 -68.9348 -119.263 -46.8238 -168.428 -80.6655 -236.536 PRESSAVG: 4916000 11.5569 -11.2725 -17.7581 -11.2725 -17.0609 7.30684 -17.758 7.30685 -0.43516 GPRESSAVG: 4916000 11.388 -11.1902 -18.372 -11.4069 -17.0566 7.59261 -17.6995 6.49037 -0.366512 TIMING: 4916000 CPU: 12809.4, 0.00264636/step Wall: 12809.4, 0.00264636/step, 3.73725 hours remaining, 212.472656 MB of memory in use. ENERGY: 4916000 621.8025 1794.9158 1736.2871 98.8128 -212151.2853 18068.5010 0.0000 0.0000 34399.8738 -155431.0923 298.3335 -189830.9661 -155341.4301 298.8839 -137.3432 -105.5096 562744.5276 -1.9797 -2.0117 LDB: ============= START OF LOAD BALANCING ============== 12813.5 LDB: ============== END OF LOAD BALANCING =============== 12813.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12813.5 LDB: ============= START OF LOAD BALANCING ============== 12813.7 LDB: Largest compute 5839 load 0.022588 is 18.9% of average load 0.119286 LDB: Average compute 0.001320 is 1.1% of average load 0.119286 LDB: TIME 12813.7 LOAD: AVG 0.119286 MAX 0.160377 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.773 MB LDB: TIME 12813.7 LOAD: AVG 0.119286 MAX 0.160377 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: TIME 12813.7 LOAD: AVG 0.119286 MAX 0.160377 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12813.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12813.7 PRESSURE: 4917000 91.0515 165.704 -28.0245 165.704 287.906 -6.21006 -28.0248 -6.21102 74.9546 GPRESSURE: 4917000 120.004 69.325 4.33488 147.92 293.928 -68.5404 -104.9 129.852 145.504 PRESSAVG: 4917000 -29.2751 -15.982 -13.5875 -15.982 42.5613 -3.90514 -13.5875 -3.9052 0.520912 GPRESSAVG: 4917000 -29.3728 -16.5461 -13.6185 -15.7875 42.9072 -4.05656 -13.5646 -3.45406 0.0778195 TIMING: 4917000 CPU: 12812, 0.00256439/step Wall: 12812, 0.00256439/step, 3.62078 hours remaining, 210.746094 MB of memory in use. ENERGY: 4917000 570.2335 1734.9444 1756.7551 110.2843 -212713.2627 18534.2287 0.0000 0.0000 34532.5809 -155474.2357 299.4845 -190006.8167 -155392.7765 299.1249 151.3041 186.4788 561588.9990 4.6024 4.5374 PRESSURE: 4918000 -74.7494 -245.298 -28.5537 -245.297 159.844 23.8525 -28.5524 23.8526 42.5321 GPRESSURE: 4918000 -77.3739 -221.491 39.6502 -194.468 192.194 93.8568 -46.2964 -127.903 105.929 PRESSAVG: 4918000 16.9778 30.9842 -16.1522 30.9842 1.84535 -7.9388 -16.1522 -7.93878 -22.0044 GPRESSAVG: 4918000 16.9123 31.4127 -16.0938 30.6039 1.62006 -7.72163 -16.2576 -7.98732 -21.7028 TIMING: 4918000 CPU: 12814.6, 0.00256251/step Wall: 12814.6, 0.00256251/step, 3.61741 hours remaining, 210.945312 MB of memory in use. ENERGY: 4918000 597.0115 1755.4492 1750.3754 89.7785 -212592.5070 18459.0922 0.0000 0.0000 34356.8456 -155583.9545 297.9604 -189940.8002 -155491.2830 299.1555 42.5421 73.5829 562107.7933 -1.0604 -1.0568 PRESSURE: 4919000 -122.688 -71.4557 68.448 -71.4538 -134.853 -131.216 68.4481 -131.216 -305.731 GPRESSURE: 4919000 -86.068 -50.0051 88.7127 -55.0896 -60.9289 -55.0172 43.7223 -153.064 -322.659 PRESSAVG: 4919000 -14.215 -35.9692 -9.65312 -35.9693 7.38278 13.5445 -9.65311 13.5446 -4.4115 GPRESSAVG: 4919000 -14.0549 -36.5819 -9.53906 -35.7202 7.54602 13.7801 -10.1681 13.5569 -4.61907 TIMING: 4919000 CPU: 12817.1, 0.00256084/step Wall: 12817.1, 0.00256084/step, 3.61434 hours remaining, 210.945312 MB of memory in use. ENERGY: 4919000 604.8249 1739.9999 1732.0732 97.1071 -211973.2903 17931.6097 0.0000 0.0000 34510.6113 -155357.0643 299.2939 -189867.6755 -155263.0449 298.7644 -187.7574 -156.5520 561658.6801 -3.7479 -3.7093 PRESSURE: 4920000 98.5673 182.603 69.1556 182.604 -75.1043 -43.5765 69.1552 -43.5767 -43.2698 GPRESSURE: 4920000 77.3094 239.662 61.5548 160.416 2.57983 -89.6003 105.107 -67.6046 -1.14384 PRESSAVG: 4920000 9.78151 10.8816 18.5049 10.8815 4.34968 0.339831 18.5049 0.339816 -18.2836 GPRESSAVG: 4920000 10.0304 11.0812 18.0833 10.9618 4.04866 0.236832 18.7147 0.206608 -18.2321 TIMING: 4920000 CPU: 12819.7, 0.00256455/step Wall: 12819.7, 0.00256455/step, 3.61886 hours remaining, 210.945312 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: 4920000 594.0124 1790.3153 1746.0058 94.4517 -212841.8230 18548.7228 0.0000 0.0000 34658.4384 -155409.8767 300.5760 -190068.3151 -155317.0499 298.8973 -6.6023 26.2485 563278.0689 -1.3841 -1.3843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4920000 WRITING COORDINATES TO DCD FILE MD.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 ============== 12823.7 LDB: ============== END OF LOAD BALANCING =============== 12823.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12823.7 LDB: ============= START OF LOAD BALANCING ============== 12824 LDB: Largest compute 5839 load 0.022401 is 18.8% of average load 0.119284 LDB: Average compute 0.001327 is 1.1% of average load 0.119284 LDB: TIME 12824 LOAD: AVG 0.119284 MAX 0.159939 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 12824 LOAD: AVG 0.119284 MAX 0.159939 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 12824 LOAD: AVG 0.119284 MAX 0.159939 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12824 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12824 PRESSURE: 4921000 -83.1438 105.248 -20.9305 105.247 -127.054 58.0572 -20.9318 58.0564 -111.717 GPRESSURE: 4921000 -104.104 120.034 26.3459 133.058 -51.7167 83.1078 18.8216 22.8979 -69.2791 PRESSAVG: 4921000 -60.3461 -27.4064 -20.7479 -27.4064 31.9952 16.813 -20.7479 16.813 30.3391 GPRESSAVG: 4921000 -60.3489 -27.5839 -20.8075 -27.2505 32.3918 16.8763 -20.4708 16.4977 30.2885 TIMING: 4921000 CPU: 12822.3, 0.00261327/step Wall: 12822.3, 0.00261327/step, 3.68688 hours remaining, 211.058594 MB of memory in use. ENERGY: 4921000 638.6805 1792.7164 1735.4017 104.9878 -212543.5801 18264.6970 0.0000 0.0000 34730.0686 -155277.0281 301.1972 -190007.0967 -155183.4485 299.2299 -107.3050 -75.0331 561413.2791 0.6627 0.7771 PRESSURE: 4922000 16.6431 55.5271 -75.093 55.527 -188.9 13.8654 -75.0924 13.8648 -38.304 GPRESSURE: 4922000 -21.8302 64.7885 -181.88 20.8101 -93.0925 -44.5108 -35.4291 12.3358 8.66157 PRESSAVG: 4922000 6.55105 7.85616 -33.0383 7.85615 32.1005 1.05181 -33.0383 1.05179 -34.8133 GPRESSAVG: 4922000 6.44702 8.14634 -32.3249 7.47963 31.9484 1.21539 -33.1647 1.25251 -34.8242 TIMING: 4922000 CPU: 12824.8, 0.00255419/step Wall: 12824.8, 0.00255419/step, 3.60282 hours remaining, 211.257812 MB of memory in use. ENERGY: 4922000 577.3322 1733.5022 1739.6938 103.0176 -211724.4951 17971.3115 0.0000 0.0000 34495.6927 -155103.9452 299.1645 -189599.6379 -155002.9894 299.7691 -70.1868 -35.4204 560115.6273 1.2794 1.1904 PRESSURE: 4923000 -329.763 2.8238 -39.2262 2.82339 -402.23 170.63 -39.2265 170.63 -189.773 GPRESSURE: 4923000 -304.632 -21.782 -69.5902 -7.96473 -342.629 259.006 30.2147 115.003 -177.954 PRESSAVG: 4923000 4.66448 28.5962 -26.7294 28.5963 -32.6971 51.4418 -26.7294 51.4418 24.8552 GPRESSAVG: 4923000 4.82556 28.2392 -27.2317 28.7147 -32.7936 51.5276 -26.2988 51.2808 24.8727 TIMING: 4923000 CPU: 12827.4, 0.00256922/step Wall: 12827.4, 0.00256922/step, 3.62331 hours remaining, 211.257812 MB of memory in use. ENERGY: 4923000 612.8343 1813.2363 1735.8949 96.5101 -211717.1488 17811.2142 0.0000 0.0000 34591.4943 -155055.9647 299.9954 -189647.4590 -154964.6591 300.1697 -307.2551 -275.0717 561890.5998 -1.0591 -1.0318 PRESSURE: 4924000 -11.269 202.151 9.08175 202.152 -114.836 57.5695 9.08115 57.5699 -83.1468 GPRESSURE: 4924000 53.4639 194.166 -49.1902 133.368 -106.319 102.113 -58.5826 -24.4798 -44.3575 PRESSAVG: 4924000 7.96822 5.23639 -15.2815 5.2364 -6.45714 -2.72317 -15.2815 -2.72319 -12.7945 GPRESSAVG: 4924000 7.70923 5.49962 -15.7203 5.36045 -6.25244 -3.01678 -15.0782 -2.42 -12.8815 TIMING: 4924000 CPU: 12830, 0.00256438/step Wall: 12830, 0.00256438/step, 3.61578 hours remaining, 211.257812 MB of memory in use. ENERGY: 4924000 613.2048 1802.0052 1744.9705 100.7294 -211627.2134 17948.5770 0.0000 0.0000 34426.4990 -154991.2274 298.5645 -189417.7264 -154895.7332 299.4170 -69.7504 -32.4043 562546.5758 -3.7611 -3.8082 LDB: ============= START OF LOAD BALANCING ============== 12834 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12834 LDB: =============== DONE WITH MIGRATION ================ 12834 LDB: ============= START OF LOAD BALANCING ============== 12834.3 LDB: Largest compute 5840 load 0.022250 is 18.6% of average load 0.119343 LDB: Average compute 0.001320 is 1.1% of average load 0.119343 LDB: TIME 12834.3 LOAD: AVG 0.119343 MAX 0.161216 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 12834.3 LOAD: AVG 0.119343 MAX 0.161216 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 12834.3 LOAD: AVG 0.119343 MAX 0.161216 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: ============== END OF LOAD BALANCING =============== 12834.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12834.3 PRESSURE: 4925000 -205.64 -87.0382 28.5292 -87.0395 -56.3444 61.8344 28.53 61.8346 -80.2275 GPRESSURE: 4925000 -181.342 -137.877 -30.2299 -96.1424 2.45496 145.916 91.2065 37.6871 -66.4974 PRESSAVG: 4925000 13.2167 -0.345959 0.482637 -0.345965 16.5361 11.6875 0.482654 11.6876 -21.0338 GPRESSAVG: 4925000 13.4804 -0.298092 1.12711 -0.617408 16.3938 11.8221 -0.174322 11.6413 -21.0676 TIMING: 4925000 CPU: 12832.6, 0.00258153/step Wall: 12832.6, 0.00258153/step, 3.63924 hours remaining, 211.257812 MB of memory in use. ENERGY: 4925000 616.2754 1802.7277 1723.3394 106.6137 -211773.4950 18058.2548 0.0000 0.0000 34442.7970 -155023.4869 298.7058 -189466.2839 -154929.6903 299.4202 -114.0705 -81.7948 565179.8730 2.9063 2.9355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4925000 WRITING COORDINATES TO DCD FILE MD.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 4.13911 -53.6487 -40.8524 -53.6491 81.1998 152.55 -40.8524 152.549 148.771 GPRESSURE: 4926000 23.9808 -70.8542 6.56934 -54.6826 115.57 174.906 -25.3961 124.204 192.025 PRESSAVG: 4926000 1.06123 16.6062 -0.234624 16.6062 -4.49287 16.9544 -0.234628 16.9544 12.0819 GPRESSAVG: 4926000 0.731 16.613 -0.719098 16.7746 -4.29344 16.702 0.267893 16.973 12.263 TIMING: 4926000 CPU: 12835.1, 0.00258408/step Wall: 12835.1, 0.00258408/step, 3.64211 hours remaining, 211.257812 MB of memory in use. ENERGY: 4926000 597.3994 1772.1009 1739.0027 100.6304 -212024.8242 18226.0168 0.0000 0.0000 34441.4771 -155148.1969 298.6944 -189589.6739 -155053.7020 300.6454 78.0366 110.5253 561520.8215 2.8834 2.9002 PRESSURE: 4927000 -8.88543 -57.7327 -47.8371 -57.7337 -285.781 97.4667 -47.8365 97.4674 -226.134 GPRESSURE: 4927000 9.18004 19.7966 60.7895 -132.737 -205.484 83.426 -63.8824 100.09 -234.7 PRESSAVG: 4927000 15.1163 10.1976 -23.4873 10.1975 25.0663 11.2745 -23.4873 11.2745 -46.8317 GPRESSAVG: 4927000 15.2161 10.3293 -23.2559 10.1044 24.8458 11.1953 -23.8247 11.1338 -46.9202 TIMING: 4927000 CPU: 12837.7, 0.00255942/step Wall: 12837.7, 0.00255942/step, 3.60665 hours remaining, 211.257812 MB of memory in use. ENERGY: 4927000 622.1963 1731.2154 1733.5012 99.3463 -211847.0813 17833.2600 0.0000 0.0000 34290.3494 -155537.2127 297.3837 -189827.5621 -155438.8887 299.2921 -173.5999 -143.6681 561920.0947 -2.2163 -2.2861 PRESSURE: 4928000 69.9046 32.3207 64.2469 32.3209 179.406 -10.9124 64.2472 -10.9123 64.6359 GPRESSURE: 4928000 137.433 50.3496 86.873 38.8631 190.81 -18.4359 60.9063 -80.6878 89.8941 PRESSAVG: 4928000 33.5073 -17.8693 4.1515 -17.8693 -10.687 34.6767 4.15152 34.6767 -16.4063 GPRESSAVG: 4928000 33.5524 -17.612 3.96184 -18.133 -10.5774 35.1436 4.25998 34.4241 -16.5559 TIMING: 4928000 CPU: 12840.3, 0.00256399/step Wall: 12840.3, 0.00256399/step, 3.61238 hours remaining, 211.257812 MB of memory in use. ENERGY: 4928000 604.4292 1797.1298 1730.3801 102.1872 -212516.7099 18356.9885 0.0000 0.0000 34410.4864 -155515.1087 298.4256 -189925.5951 -155427.7629 298.4007 104.6489 139.3790 560813.4986 2.1380 2.1397 LDB: ============= START OF LOAD BALANCING ============== 12844.3 LDB: ============== END OF LOAD BALANCING =============== 12844.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12844.3 LDB: ============= START OF LOAD BALANCING ============== 12844.6 LDB: Largest compute 5839 load 0.024257 is 20.3% of average load 0.119307 LDB: Average compute 0.001323 is 1.1% of average load 0.119307 LDB: TIME 12844.6 LOAD: AVG 0.119307 MAX 0.160885 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 12844.6 LOAD: AVG 0.119307 MAX 0.160885 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 12844.6 LOAD: AVG 0.119307 MAX 0.160885 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12844.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12844.6 PRESSURE: 4929000 13.1126 -70.3664 -126.672 -70.3669 77.2632 25.8592 -126.672 25.8579 -89.2284 GPRESSURE: 4929000 81.4686 -19.4302 -121.423 -74.4483 88.4493 -16.1651 -57.8036 15.068 -65.719 PRESSAVG: 4929000 -6.12911 5.39563 -10.8846 5.3956 -22.6104 11.4341 -10.8846 11.4341 27.9465 GPRESSAVG: 4929000 -5.86883 4.98285 -10.8459 5.53079 -22.9856 10.9393 -10.5639 11.6845 28.192 TIMING: 4929000 CPU: 12842.8, 0.00257332/step Wall: 12842.8, 0.00257332/step, 3.62481 hours remaining, 211.257812 MB of memory in use. ENERGY: 4929000 589.2279 1804.1544 1738.2532 116.6755 -212447.4757 18350.2792 0.0000 0.0000 34145.2583 -155703.6272 296.1254 -189848.8855 -155606.0849 298.5662 0.3824 34.7330 562541.5103 -0.2643 -0.2208 WRITING COORDINATES TO DCD FILE MD.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: 4930000 -31.5573 -83.7666 4.79119 -83.766 -193.706 -87.6654 4.79146 -87.6645 -114.949 GPRESSURE: 4930000 49.647 -73.2383 57.8395 -96.545 -193.971 -99.748 -46.7821 -60.4415 -112.025 PRESSAVG: 4930000 4.29473 25.5849 -16.1256 25.5849 -4.12925 -8.77112 -16.1256 -8.77107 6.68139 GPRESSAVG: 4930000 4.37447 25.4253 -16.1357 25.4017 -4.36592 -8.36887 -16.2301 -8.94896 6.49098 TIMING: 4930000 CPU: 12845.5, 0.00263399/step Wall: 12845.5, 0.00263399/step, 3.70954 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: 4930000 634.6584 1785.2691 1749.0558 110.1108 -212667.6168 18245.7243 0.0000 0.0000 34538.8280 -155603.9705 299.5386 -190142.7985 -155507.7564 298.5035 -113.4042 -85.4495 561734.0636 2.2823 2.1665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4930000 PRESSURE: 4931000 216.197 110.501 -219.19 110.501 63.5608 127.266 -219.191 127.266 90.6442 GPRESSURE: 4931000 231.301 23.4692 -207.86 102.673 108.744 230.301 -262.151 76.6165 135.54 PRESSAVG: 4931000 -2.92079 -13.17 -15.7167 -13.17 -17.5701 11.1774 -15.7167 11.1774 -0.491283 GPRESSAVG: 4931000 -3.00841 -12.7345 -15.3798 -13.2257 -17.3239 11.0454 -15.7572 11.1328 -0.52841 TIMING: 4931000 CPU: 12848, 0.00257186/step Wall: 12848, 0.00257186/step, 3.62131 hours remaining, 211.382812 MB of memory in use. ENERGY: 4931000 612.2929 1767.3907 1760.6499 111.8149 -212450.4186 18412.6449 0.0000 0.0000 34328.5051 -155457.1202 297.7146 -189785.6253 -155369.2447 298.9508 123.4673 158.5283 561625.2262 -6.9940 -6.9536 PRESSURE: 4932000 -157.101 -155.676 19.019 -155.676 -164.051 -87.9093 19.0188 -87.9102 449.391 GPRESSURE: 4932000 -158.237 -113.493 -45.368 -185.389 -103.645 -110.345 27.428 -87.1049 492.962 PRESSAVG: 4932000 23.9377 -2.53223 13.3493 -2.53229 -25.9366 18.0493 13.3493 18.0493 18.5177 GPRESSAVG: 4932000 24.2672 -2.50739 13.4439 -2.20498 -26.1374 18.103 12.9044 17.6776 18.4704 TIMING: 4932000 CPU: 12850.6, 0.0025608/step Wall: 12850.6, 0.0025608/step, 3.60503 hours remaining, 211.382812 MB of memory in use. ENERGY: 4932000 589.8194 1757.3545 1720.8929 95.8525 -212292.2949 18381.9578 0.0000 0.0000 34405.1116 -155341.3061 298.3790 -189746.4177 -155248.7087 298.5825 42.7463 77.0267 562226.5573 5.5063 5.5334 LDB: ============= START OF LOAD BALANCING ============== 12854.6 LDB: ============== END OF LOAD BALANCING =============== 12854.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12854.6 LDB: ============= START OF LOAD BALANCING ============== 12854.9 LDB: Largest compute 5839 load 0.024007 is 20.1% of average load 0.119323 LDB: Average compute 0.001326 is 1.1% of average load 0.119323 LDB: TIME 12854.9 LOAD: AVG 0.119323 MAX 0.160029 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 12854.9 LOAD: AVG 0.119323 MAX 0.160029 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 12854.9 LOAD: AVG 0.119323 MAX 0.160029 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: ============== END OF LOAD BALANCING =============== 12854.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12854.9 PRESSURE: 4933000 -172.449 -18.0387 113.15 -18.0385 -128.824 106.521 113.149 106.521 46.7657 GPRESSURE: 4933000 -129.504 -80.4058 91.5677 -42.8016 -62.1997 83.545 67.8139 64.3951 37.0101 PRESSAVG: 4933000 -37.7851 17.3894 11.9731 17.3894 13.4654 1.85409 11.9732 1.85409 32.5234 GPRESSAVG: 4933000 -38.092 17.4051 12.2879 17.3892 13.714 1.62788 12.1882 2.07941 32.4445 TIMING: 4933000 CPU: 12853.2, 0.00257803/step Wall: 12853.2, 0.00257803/step, 3.62857 hours remaining, 210.808594 MB of memory in use. ENERGY: 4933000 614.8648 1777.9404 1745.1294 98.9218 -212265.3724 18303.1101 0.0000 0.0000 34598.1305 -155127.2754 300.0529 -189725.4059 -155039.9233 299.4649 -84.8359 -51.5644 563611.9771 2.7346 2.6889 PRESSURE: 4934000 -31.7555 -27.3201 -121.823 -27.3203 136.098 -127.771 -121.824 -127.771 1.52554 GPRESSURE: 4934000 28.5409 -73.0084 -178.599 8.7998 177.236 -203.751 -16.4633 -34.9264 12.1729 PRESSAVG: 4934000 11.7615 -14.5719 -8.42753 -14.5718 14.5304 13.4938 -8.42751 13.4938 -21.4631 GPRESSAVG: 4934000 11.8969 -14.9576 -9.25094 -14.391 14.392 13.5923 -8.55905 13.0028 -21.5714 TIMING: 4934000 CPU: 12855.7, 0.00256193/step Wall: 12855.7, 0.00256193/step, 3.60521 hours remaining, 210.945312 MB of memory in use. ENERGY: 4934000 591.3131 1750.1857 1748.3937 115.1097 -212115.6120 18225.4100 0.0000 0.0000 34645.4106 -155039.7892 300.4630 -189685.1998 -154946.0677 300.0341 35.2894 72.6499 560925.1811 1.6096 1.5725 PRESSURE: 4935000 278.82 132.81 -41.3261 132.81 -159.428 -12.475 -41.3251 -12.4756 -164.348 GPRESSURE: 4935000 265.703 140.82 -4.73659 98.6274 -119.781 -46.9772 31.6985 26.2246 -94.6531 PRESSAVG: 4935000 3.43235 1.64068 11.1841 1.64065 -13.0837 -0.187602 11.184 -0.187642 -0.10792 GPRESSAVG: 4935000 3.56724 2.40919 11.6784 1.4595 -13.3237 -0.63345 11.2506 0.877711 0.25281 TIMING: 4935000 CPU: 12858.3, 0.00256611/step Wall: 12858.3, 0.00256611/step, 3.61038 hours remaining, 210.945312 MB of memory in use. ENERGY: 4935000 579.2304 1769.3413 1728.1104 106.6484 -211974.7853 18132.9709 0.0000 0.0000 34668.7191 -154989.7647 300.6651 -189658.4839 -154894.0891 300.6379 -14.9855 17.0896 562031.6041 -3.2531 -3.1679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4935000 WRITING COORDINATES TO DCD FILE MD.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 -24.2134 133.884 89.549 133.883 -170.512 -91.3596 89.5496 -91.3605 94.4029 GPRESSURE: 4936000 3.71578 86.8877 96.5979 118.993 -108.568 -83.3602 37.0006 -36.0001 97.4737 PRESSAVG: 4936000 -13.331 -22.9751 -4.7351 -22.9751 -26.2325 2.29192 -4.73509 2.29196 24.3441 GPRESSAVG: 4936000 -13.3874 -23.1285 -5.05172 -22.8978 -25.9195 2.51005 -4.88875 1.46324 24.0298 TIMING: 4936000 CPU: 12860.9, 0.00262011/step Wall: 12860.9, 0.00262011/step, 3.68563 hours remaining, 210.945312 MB of memory in use. ENERGY: 4936000 619.4525 1768.5384 1750.2326 106.8988 -212393.9983 18364.6772 0.0000 0.0000 34504.9849 -155279.2140 299.2451 -189784.1989 -155187.2352 299.5889 -33.4409 -2.4595 562270.4425 -5.0731 -5.0924 LDB: ============= START OF LOAD BALANCING ============== 12865 LDB: ============== END OF LOAD BALANCING =============== 12865 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12865 LDB: ============= START OF LOAD BALANCING ============== 12865.2 LDB: Largest compute 5839 load 0.022948 is 19.2% of average load 0.119272 LDB: Average compute 0.001333 is 1.1% of average load 0.119272 LDB: TIME 12865.2 LOAD: AVG 0.119272 MAX 0.159568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 12865.2 LOAD: AVG 0.119272 MAX 0.159568 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 12865.2 LOAD: AVG 0.119272 MAX 0.159568 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12865.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12865.2 PRESSURE: 4937000 -126.759 68.3788 -69.8238 68.3792 -3.66446 95.2649 -69.8233 95.2646 38.5352 GPRESSURE: 4937000 -133.982 88.8926 -101.732 98.2628 54.6299 74.6333 -87.5312 4.70581 85.5133 PRESSAVG: 4937000 -18.1142 27.5374 19.3365 27.5373 -2.34323 -20.2079 19.3365 -20.2079 24.4497 GPRESSAVG: 4937000 -18.0865 27.281 19.5838 27.0766 -2.28294 -20.093 19.182 -20.1757 24.3036 TIMING: 4937000 CPU: 12863.5, 0.00258117/step Wall: 12863.5, 0.00258117/step, 3.63013 hours remaining, 211.382812 MB of memory in use. ENERGY: 4937000 603.4021 1772.7317 1718.0485 93.7622 -212353.5946 18402.7998 0.0000 0.0000 34663.5212 -155099.3291 300.6200 -189762.8503 -154992.6170 300.3921 -30.6293 2.0537 563729.7362 1.3308 1.3114 PRESSURE: 4938000 -191.846 -41.3944 141.473 -41.3955 -143.515 -124.362 141.472 -124.363 -252.7 GPRESSURE: 4938000 -178.201 -123.32 34.9441 -43.7067 -120.247 -62.905 213.339 -227 -188.317 PRESSAVG: 4938000 -23.0405 -19.914 4.53578 -19.914 49.5436 -6.03616 4.53577 -6.03614 -24.6594 GPRESSAVG: 4938000 -23.0903 -19.9206 4.37452 -19.297 49.2946 -6.05458 4.73431 -5.99566 -24.5918 TIMING: 4938000 CPU: 12866.1, 0.00256988/step Wall: 12866.1, 0.00256988/step, 3.61354 hours remaining, 211.582031 MB of memory in use. ENERGY: 4938000 631.8976 1744.8822 1751.6597 103.1102 -212199.5050 18169.1276 0.0000 0.0000 34524.8252 -155274.0025 299.4172 -189798.8277 -155177.8507 299.5008 -196.0203 -162.2549 561569.0521 0.6146 0.5375 PRESSURE: 4939000 -6.34976 125.271 146.48 125.271 -146.299 -7.64629 146.479 -7.64769 -92.0649 GPRESSURE: 4939000 -14.5989 164.238 75.4314 131.687 -112.867 -53.836 143.315 -21.3895 -19.434 PRESSAVG: 4939000 16.6739 -21.3004 7.64602 -21.3004 0.425754 -1.93163 7.64601 -1.93164 -26.8131 GPRESSAVG: 4939000 16.673 -21.0803 7.41884 -21.7763 0.216657 -1.96524 7.85573 -1.95855 -26.6252 TIMING: 4939000 CPU: 12868.7, 0.00257171/step Wall: 12868.7, 0.00257171/step, 3.61539 hours remaining, 211.582031 MB of memory in use. ENERGY: 4939000 612.0723 1789.0149 1739.7161 91.8263 -211932.4731 18147.3477 0.0000 0.0000 34544.7922 -155007.7037 299.5904 -189552.4959 -154917.7757 300.0915 -81.5712 -48.9665 563095.4353 -3.2378 -3.2452 PRESSURE: 4940000 113.354 99.8589 68.608 99.8591 86.7474 40.2253 68.6075 40.2257 3.68433 GPRESSURE: 4940000 125.994 92.3523 38.8422 97.1616 79.8747 55.4085 17.5963 -19.9569 98.1184 PRESSAVG: 4940000 -2.93665 7.66213 13.378 7.66213 -1.31092 -19.0759 13.378 -19.0759 -3.18082 GPRESSAVG: 4940000 -2.98586 7.57997 13.5169 7.56297 -1.17472 -18.9641 13.3349 -18.7924 -3.31588 TIMING: 4940000 CPU: 12871.2, 0.00257657/step Wall: 12871.2, 0.00257657/step, 3.62152 hours remaining, 211.582031 MB of memory 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 592.6735 1739.7796 1728.1837 107.2169 -212439.0600 18391.4614 0.0000 0.0000 34711.2508 -155168.4942 301.0340 -189879.7450 -155068.4141 300.2537 67.9286 101.3292 561534.8027 -2.4761 -2.4922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4940000 WRITING COORDINATES TO DCD FILE MD.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 ============== 12875.3 LDB: ============== END OF LOAD BALANCING =============== 12875.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12875.3 LDB: ============= START OF LOAD BALANCING ============== 12875.5 LDB: Largest compute 5839 load 0.023414 is 19.6% of average load 0.119295 LDB: Average compute 0.001329 is 1.1% of average load 0.119295 LDB: TIME 12875.6 LOAD: AVG 0.119295 MAX 0.159554 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.07 MB LDB: TIME 12875.6 LOAD: AVG 0.119295 MAX 0.159554 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: TIME 12875.6 LOAD: AVG 0.119295 MAX 0.159554 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12875.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12875.6 PRESSURE: 4941000 -94.3869 0.536186 127.712 0.535254 126.152 219.092 127.711 219.091 9.87881 GPRESSURE: 4941000 -93.3424 17.4783 69.6091 10.3679 174.215 210.545 132.946 216.469 59.0904 PRESSAVG: 4941000 -3.70494 23.1734 2.70762 23.1734 31.1218 1.99667 2.70757 1.99671 -24.0175 GPRESSAVG: 4941000 -3.70654 23.0316 2.6601 23.3681 31.2168 1.58907 2.40715 2.09276 -24.2184 TIMING: 4941000 CPU: 12873.8, 0.00259546/step Wall: 12873.8, 0.00259546/step, 3.64734 hours remaining, 211.257812 MB of memory in use. ENERGY: 4941000 625.6803 1769.6069 1734.8040 100.0630 -212172.7547 18389.5729 0.0000 0.0000 34683.8897 -154869.1379 300.7967 -189553.0276 -154776.6658 300.2390 13.8813 46.6543 563569.4083 1.1331 1.0973 PRESSURE: 4942000 0.9732 33.395 -263.45 33.3955 176.486 290.704 -263.45 290.704 -146.563 GPRESSURE: 4942000 9.8889 30.1957 -228.244 108.386 157.973 340.618 -278.457 217.076 -38.9578 PRESSAVG: 4942000 -3.99082 3.81834 -21.1892 3.81835 -18.1047 24.676 -21.1892 24.676 25.537 GPRESSAVG: 4942000 -3.99309 4.33132 -21.2525 3.78292 -18.0589 24.764 -20.8233 24.3118 25.7226 TIMING: 4942000 CPU: 12876.4, 0.00256555/step Wall: 12876.4, 0.00256555/step, 3.6046 hours remaining, 211.460938 MB of memory in use. ENERGY: 4942000 597.7804 1752.0361 1724.6116 89.6931 -212226.9334 18300.5744 0.0000 0.0000 34648.6976 -155113.5401 300.4915 -189762.2377 -155020.5690 300.0272 10.2989 42.9680 561277.7609 1.1471 1.2235 PRESSURE: 4943000 143.395 -12.5096 125.704 -12.5104 146.484 66.7778 125.704 66.7784 119.919 GPRESSURE: 4943000 201.811 -41.3181 109.249 3.83811 194.459 23.4009 120.042 33.0746 122.031 PRESSAVG: 4943000 -7.18888 -5.08822 -6.39673 -5.08828 -20.2135 20.3221 -6.39672 20.3221 18.9654 GPRESSAVG: 4943000 -7.20229 -5.69271 -6.12641 -5.06993 -20.4668 20.5496 -6.57396 20.1533 19.1743 TIMING: 4943000 CPU: 12879, 0.00256511/step Wall: 12879, 0.00256511/step, 3.60326 hours remaining, 211.460938 MB of memory in use. ENERGY: 4943000 593.3421 1720.1174 1717.3277 105.2315 -212166.4031 18407.0477 0.0000 0.0000 34612.9158 -155010.4208 300.1812 -189623.3366 -154917.8617 299.5524 136.5994 172.7670 561153.5876 -2.8123 -2.8316 PRESSURE: 4944000 -143.735 -130.416 65.2407 -130.415 -209.222 -202.78 65.2397 -202.78 -88.9818 GPRESSURE: 4944000 -102.754 -166.788 160.436 -111.326 -236.77 -247.614 -35.4057 -123.296 -6.98372 PRESSAVG: 4944000 9.96653 -11.4443 13.0497 -11.4442 -3.72859 -2.21989 13.0497 -2.2199 -15.6975 GPRESSAVG: 4944000 9.51235 -11.5374 12.9472 -11.6661 -3.31263 -2.53289 13.1896 -1.82934 -15.8522 TIMING: 4944000 CPU: 12881.5, 0.00256216/step Wall: 12881.5, 0.00256216/step, 3.59841 hours remaining, 211.460938 MB of memory in use. ENERGY: 4944000 616.6485 1765.8488 1721.2075 95.8851 -212337.3936 18126.7227 0.0000 0.0000 34311.0000 -155700.0810 297.5628 -190011.0810 -155607.4891 299.7537 -147.3127 -115.5026 562142.6589 -3.1532 -3.2175 LDB: ============= START OF LOAD BALANCING ============== 12885.6 LDB: ============== END OF LOAD BALANCING =============== 12885.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12885.6 LDB: ============= START OF LOAD BALANCING ============== 12885.8 LDB: Largest compute 5839 load 0.022219 is 18.6% of average load 0.119207 LDB: Average compute 0.001335 is 1.1% of average load 0.119207 LDB: TIME 12885.8 LOAD: AVG 0.119207 MAX 0.159185 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 12885.8 LOAD: AVG 0.119207 MAX 0.159185 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: TIME 12885.8 LOAD: AVG 0.119207 MAX 0.159185 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12885.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12885.8 PRESSURE: 4945000 138.636 76.3127 -110.842 76.3118 37.3161 2.27195 -110.842 2.27115 -114.223 GPRESSURE: 4945000 196.915 63.5341 -75.7108 88.6803 18.1186 -9.67624 -22.3975 132.348 -52.2598 PRESSAVG: 4945000 21.1235 -3.73848 -16.1685 -3.73851 -10.5948 -17.9942 -16.1685 -17.9943 6.31423 GPRESSAVG: 4945000 21.3137 -3.11771 -15.8647 -3.70295 -10.9405 -17.5737 -15.9311 -18.5691 6.36127 TIMING: 4945000 CPU: 12884.1, 0.00258422/step Wall: 12884.1, 0.00258422/step, 3.62867 hours remaining, 212.414062 MB of memory in use. ENERGY: 4945000 601.2170 1794.7647 1722.7272 108.2915 -212833.4934 18554.0552 0.0000 0.0000 34541.7098 -155510.7280 299.5636 -190052.4378 -155420.5616 298.8209 20.5765 54.2579 562609.5088 5.6143 5.5782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4945000 WRITING COORDINATES TO DCD FILE MD.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 -72.1747 -195.53 -67.1872 -195.531 102.939 124.033 -67.1875 124.035 -56.4491 GPRESSURE: 4946000 -64.7146 -153.48 -72.0169 -140.123 168.122 109.631 -59.9953 95.1721 -23.6884 PRESSAVG: 4946000 39.9447 5.96559 2.26899 5.96557 4.31989 -10.4935 2.269 -10.4935 -44.7848 GPRESSAVG: 4946000 39.7451 5.10593 2.2764 6.3648 4.53595 -10.5279 1.87929 -10.302 -44.7822 TIMING: 4946000 CPU: 12886.7, 0.00259553/step Wall: 12886.7, 0.00259553/step, 3.64384 hours remaining, 212.617188 MB of memory in use. ENERGY: 4946000 566.0819 1763.5711 1748.0277 110.9007 -212577.6401 18380.3050 0.0000 0.0000 34624.9136 -155383.8399 300.2852 -190008.7536 -155288.2280 298.9237 -8.5615 26.5730 560772.1219 -0.1734 -0.1670 PRESSURE: 4947000 -292.02 251.257 -30.2788 251.256 -155.01 174.279 -30.2805 174.279 144.925 GPRESSURE: 4947000 -278.477 136.341 48.2478 229.308 -94.5539 121.945 -62.4143 140.812 178.066 PRESSAVG: 4947000 4.44687 34.4175 -1.36447 34.4175 12.5494 10.2133 -1.36444 10.2133 14.1907 GPRESSAVG: 4947000 4.63406 34.9733 -1.16457 34.0247 12.23 10.0034 -1.64779 10.533 14.3639 TIMING: 4947000 CPU: 12889.3, 0.00256278/step Wall: 12889.3, 0.00256278/step, 3.59715 hours remaining, 212.617188 MB of memory in use. ENERGY: 4947000 643.7569 1815.3432 1728.3187 102.5013 -211991.4118 18141.1141 0.0000 0.0000 34369.4681 -155190.9095 298.0699 -189560.3776 -155095.0221 299.1058 -100.7015 -64.9882 562944.6238 10.3957 10.4093 PRESSURE: 4948000 -369.251 17.3492 -71.0549 17.3496 51.7074 -10.6628 -71.0551 -10.6632 -18.8991 GPRESSURE: 4948000 -248.839 25.0654 -69.9504 10.1001 -15.9423 -42.8677 -69.3264 3.24816 33.2323 PRESSAVG: 4948000 48.281 12.1589 15.1144 12.1589 -8.48503 24.9958 15.1144 24.9958 -41.3696 GPRESSAVG: 4948000 48.342 12.198 14.9452 11.9595 -8.80378 25.1859 15.3694 25.1089 -40.9731 TIMING: 4948000 CPU: 12891.8, 0.00255805/step Wall: 12891.8, 0.00255805/step, 3.5898 hours remaining, 212.617188 MB of memory in use. ENERGY: 4948000 602.7758 1802.7925 1746.6284 105.3758 -211815.9365 18016.8673 0.0000 0.0000 34425.4740 -155116.0226 298.5556 -189541.4966 -155022.9181 299.9524 -112.1475 -77.1832 564219.8319 -0.5246 -0.4783 LDB: ============= START OF LOAD BALANCING ============== 12895.9 LDB: ============== END OF LOAD BALANCING =============== 12895.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12895.9 LDB: ============= START OF LOAD BALANCING ============== 12896.1 LDB: Largest compute 5839 load 0.022566 is 18.9% of average load 0.119307 LDB: Average compute 0.001334 is 1.1% of average load 0.119307 LDB: TIME 12896.1 LOAD: AVG 0.119307 MAX 0.158099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.355 MB LDB: TIME 12896.1 LOAD: AVG 0.119307 MAX 0.158099 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.555 MB LDB: TIME 12896.1 LOAD: AVG 0.119307 MAX 0.158099 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.555 MB LDB: ============== END OF LOAD BALANCING =============== 12896.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12896.1 PRESSURE: 4949000 -265.536 -50.0898 -45.9157 -50.0895 -184.451 -74.2823 -45.916 -74.2816 -208.103 GPRESSURE: 4949000 -222.289 -98.86 -12.4925 -1.21311 -150.808 -38.3101 -88.5046 -47.9333 -181.457 PRESSAVG: 4949000 6.12924 6.30137 -3.3275 6.30136 -23.5427 -17.7387 -3.32749 -17.7387 9.43965 GPRESSAVG: 4949000 5.74847 6.23346 -3.39605 6.64455 -23.2817 -17.7846 -3.40748 -17.9474 9.68059 TIMING: 4949000 CPU: 12894.4, 0.0025782/step Wall: 12894.4, 0.0025782/step, 3.61736 hours remaining, 210.746094 MB of memory in use. ENERGY: 4949000 621.8303 1757.0865 1730.9748 94.4314 -212167.8321 18021.7122 0.0000 0.0000 34766.3288 -155175.4681 301.5116 -189941.7968 -155074.6713 299.1155 -219.3635 -184.8515 564346.3623 -2.6579 -2.6176 PRESSURE: 4950000 286.652 141.112 43.634 141.112 21.1297 87.4697 43.6343 87.47 -110.052 GPRESSURE: 4950000 350.498 142.878 74.8667 94.0638 76.0092 145.387 70.1426 17.9158 -121.683 PRESSAVG: 4950000 4.66456 24.0092 4.95487 24.0092 -24.2469 -5.88911 4.95488 -5.8891 10.6569 GPRESSAVG: 4950000 4.26701 24.1054 5.05697 24.0535 -23.9419 -5.68785 4.9683 -5.7561 10.5286 TIMING: 4950000 CPU: 12897, 0.00255709/step Wall: 12897, 0.00255709/step, 3.58703 hours remaining, 210.746094 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: 4950000 553.3321 1767.1192 1727.6425 96.4329 -212012.1433 18201.9150 0.0000 0.0000 34504.7535 -155160.9480 299.2431 -189665.7016 -155063.2194 299.5914 65.9098 101.6081 562416.0782 -2.9751 -3.0488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4950000 WRITING COORDINATES TO DCD FILE MD.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 81.8602 -51.3999 -155.112 -51.4006 -170.309 54.2899 -155.112 54.2906 -102.51 GPRESSURE: 4951000 127.245 -107.149 -129.35 20.6493 -144.343 -24.4824 -45.6537 91.0741 -67.4518 PRESSAVG: 4951000 39.6701 -10.5218 -4.82164 -10.5219 -19.7995 -6.03692 -4.82162 -6.03691 13.9186 GPRESSAVG: 4951000 39.5972 -10.5011 -5.2718 -10.1681 -19.9347 -5.97361 -4.71024 -6.03115 13.9291 TIMING: 4951000 CPU: 12899.6, 0.00261027/step Wall: 12899.6, 0.00261027/step, 3.66091 hours remaining, 210.746094 MB of memory in use. ENERGY: 4951000 602.1853 1748.1751 1758.3836 101.8780 -212329.1116 18249.8648 0.0000 0.0000 34411.4313 -155457.1935 298.4338 -189868.6248 -155363.4271 299.1222 -63.6529 -28.1834 561119.6029 11.2631 11.1972 PRESSURE: 4952000 -158.8 55.3019 233.147 55.3036 100.136 -19.4181 233.148 -19.4187 -7.88237 GPRESSURE: 4952000 -89.809 65.279 253.146 -17.8689 111.412 -70.6173 242.463 46.0216 34.2161 PRESSAVG: 4952000 26.5916 27.2593 10.809 27.2593 -47.4124 9.06295 10.809 9.06296 28.8166 GPRESSAVG: 4952000 26.972 26.7391 10.9444 27.1435 -47.5159 8.71524 10.5392 9.36518 28.5342 TIMING: 4952000 CPU: 12902.1, 0.00256063/step Wall: 12902.1, 0.00256063/step, 3.59057 hours remaining, 210.746094 MB of memory in use. ENERGY: 4952000 583.7493 1767.2051 1734.0010 99.9654 -212689.1413 18375.9098 0.0000 0.0000 34566.4118 -155561.8989 299.7778 -190128.3106 -155472.1080 298.8238 -22.1821 18.6065 562082.2554 2.6653 2.6635 LDB: ============= START OF LOAD BALANCING ============== 12906.2 LDB: ============== END OF LOAD BALANCING =============== 12906.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12906.2 LDB: ============= START OF LOAD BALANCING ============== 12906.4 LDB: Largest compute 5840 load 0.022148 is 18.6% of average load 0.119385 LDB: Average compute 0.001329 is 1.1% of average load 0.119385 LDB: TIME 12906.4 LOAD: AVG 0.119385 MAX 0.16053 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 12906.4 LOAD: AVG 0.119385 MAX 0.16053 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: TIME 12906.4 LOAD: AVG 0.119385 MAX 0.16053 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.258 MB LDB: ============== END OF LOAD BALANCING =============== 12906.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12906.4 PRESSURE: 4953000 124.606 -15.2128 -92.6391 -15.2139 -60.3409 -131.27 -92.64 -131.269 -93.473 GPRESSURE: 4953000 105.609 -92.7405 -136.663 74.6899 20.2397 -149.936 -77.0477 -130.961 -55.446 PRESSAVG: 4953000 25.7121 -2.02815 -29.8037 -2.02813 6.80586 -16.3797 -29.8037 -16.3797 -22.0752 GPRESSAVG: 4953000 25.7068 -1.75655 -30.2902 -2.29865 6.91289 -16.3075 -29.3514 -16.5599 -22.2116 TIMING: 4953000 CPU: 12904.7, 0.00257183/step Wall: 12904.7, 0.00257183/step, 3.60556 hours remaining, 211.257812 MB of memory in use. ENERGY: 4953000 626.6853 1799.5648 1747.4409 106.1739 -212595.8533 18325.8064 0.0000 0.0000 34430.0780 -155560.1040 298.5955 -189990.1820 -155462.9877 299.0562 -9.7359 23.4677 562148.4069 3.4809 3.4694 PRESSURE: 4954000 -74.6235 -61.0077 -36.776 -61.0076 -208.89 -73.6168 -36.7749 -73.6167 -143.3 GPRESSURE: 4954000 -65.3187 -11.6097 29.9175 -53.6784 -165.964 -122.943 -55.5429 -99.5677 -103.005 PRESSAVG: 4954000 21.2499 -20.0052 6.53006 -20.0053 -33.296 -27.9899 6.5301 -27.9899 17.6719 GPRESSAVG: 4954000 21.1702 -20.2548 6.96564 -19.837 -33.3309 -27.7314 5.95664 -28.2651 17.7738 TIMING: 4954000 CPU: 12907.2, 0.00254892/step Wall: 12907.2, 0.00254892/step, 3.57273 hours remaining, 211.460938 MB of memory in use. ENERGY: 4954000 627.4905 1801.2815 1759.8641 94.8034 -212142.7087 18261.8348 0.0000 0.0000 34518.0220 -155079.4124 299.3582 -189597.4344 -154982.0578 299.6874 -142.2715 -111.4291 564787.8630 1.8752 1.8710 PRESSURE: 4955000 -290.844 -50.4384 30.2526 -50.4391 223.249 153.089 30.2538 153.089 34.6062 GPRESSURE: 4955000 -258.492 -74.6208 68.0373 -53.2134 262.436 195.936 -34.5081 107.838 59.485 PRESSAVG: 4955000 -10.3235 6.54819 20.5182 6.54821 29.8473 5.41371 20.5182 5.41375 -6.49385 GPRESSAVG: 4955000 -10.3868 6.46225 19.9449 6.64191 29.8308 4.91802 20.3857 6.21401 -6.57882 TIMING: 4955000 CPU: 12909.8, 0.00255498/step Wall: 12909.8, 0.00255498/step, 3.58053 hours remaining, 211.460938 MB of memory in use. ENERGY: 4955000 600.8767 1786.1095 1718.0047 110.4179 -212304.4875 18351.2852 0.0000 0.0000 34490.7073 -155247.0862 299.1213 -189737.7935 -155147.6864 299.5547 -10.9964 21.1429 562167.7652 4.3433 4.2884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4955000 WRITING COORDINATES TO DCD FILE MD.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 210.434 -79.4931 -0.31352 -79.4927 253.339 9.10896 -0.314027 9.10869 92.1954 GPRESSURE: 4956000 267.028 -55.1825 39.2606 -37.1256 257.646 69.6106 3.302 34.3941 124.171 PRESSAVG: 4956000 16.8808 4.27057 -5.1948 4.27055 -0.409174 9.43935 -5.19477 9.43935 -14.1 GPRESSAVG: 4956000 16.8603 4.4324 -4.84968 3.83714 -0.516235 9.99922 -4.89358 9.08824 -14.1992 TIMING: 4956000 CPU: 12912.4, 0.00258876/step Wall: 12912.4, 0.00258876/step, 3.62713 hours remaining, 211.460938 MB of memory in use. ENERGY: 4956000 603.2356 1767.9483 1747.4025 101.2935 -212168.4057 18571.3519 0.0000 0.0000 34497.3768 -154879.7972 299.1791 -189377.1739 -154793.7013 300.1029 185.3228 216.2817 563501.8048 0.7905 0.7150 LDB: ============= START OF LOAD BALANCING ============== 12916.4 LDB: ============== END OF LOAD BALANCING =============== 12916.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12916.4 LDB: ============= START OF LOAD BALANCING ============== 12916.7 LDB: Largest compute 5839 load 0.020546 is 17.2% of average load 0.119526 LDB: Average compute 0.001322 is 1.1% of average load 0.119526 LDB: TIME 12916.7 LOAD: AVG 0.119526 MAX 0.1622 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 12916.7 LOAD: AVG 0.119526 MAX 0.1622 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: TIME 12916.7 LOAD: AVG 0.119526 MAX 0.1622 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.516 MB LDB: ============== END OF LOAD BALANCING =============== 12916.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12916.7 PRESSURE: 4957000 -94.4856 3.3694 -21.6986 3.36843 -318.695 149.552 -21.6995 149.552 -182.556 GPRESSURE: 4957000 -48.9784 21.4696 -11.7983 41.5099 -275.364 143.704 27.7624 222.334 -170.259 PRESSAVG: 4957000 40.9161 33.8034 29.8152 33.8034 -6.64452 7.34935 29.8151 7.3494 -23.3355 GPRESSAVG: 4957000 40.8616 33.7556 29.9219 33.7581 -6.45142 7.27595 29.7061 7.64233 -23.4679 TIMING: 4957000 CPU: 12915, 0.00257594/step Wall: 12915, 0.00257594/step, 3.60847 hours remaining, 212.089844 MB of memory in use. ENERGY: 4957000 634.1508 1818.6570 1755.4682 101.7985 -211661.0875 17814.5343 0.0000 0.0000 34844.7849 -154691.6938 302.1920 -189536.4787 -154602.1194 300.6443 -198.5787 -164.8672 562365.9357 3.6454 3.6474 PRESSURE: 4958000 230.79 140.596 -118.787 140.596 -14.2302 -116.941 -118.787 -116.943 209.057 GPRESSURE: 4958000 273.756 137.886 -49.4404 125.12 12.2207 -83.736 -211.403 -116.413 249.338 PRESSAVG: 4958000 8.28583 11.6204 -7.04424 11.6204 -9.14956 -16.6644 -7.04422 -16.6644 -11.0283 GPRESSAVG: 4958000 8.24911 11.3214 -7.00904 11.7742 -9.05015 -17.0991 -6.7383 -17.1568 -11.2045 TIMING: 4958000 CPU: 12917.5, 0.00255846/step Wall: 12917.5, 0.00255846/step, 3.58327 hours remaining, 212.089844 MB of memory in use. ENERGY: 4958000 586.0343 1788.1171 1730.6688 102.1235 -212197.9058 18451.0262 0.0000 0.0000 34563.4083 -154976.5276 299.7518 -189539.9359 -154891.3304 300.7627 141.8724 178.4382 562157.5775 -3.9640 -4.0018 PRESSURE: 4959000 -262.692 -160.623 -192.624 -160.624 -123.07 72.9461 -192.623 72.9457 83.5564 GPRESSURE: 4959000 -236.987 -128.567 -184.059 -197.726 -57.2303 156.623 -243.654 22.7058 98.007 PRESSAVG: 4959000 5.10473 -25.1743 1.88105 -25.1743 -3.73926 25.1685 1.88106 25.1686 13.9907 GPRESSAVG: 4959000 5.27965 -25.3921 2.04774 -24.7968 -3.84663 25.2721 1.80347 25.2376 14.0679 TIMING: 4959000 CPU: 12920.1, 0.0025665/step Wall: 12920.1, 0.0025665/step, 3.59382 hours remaining, 212.089844 MB of memory in use. ENERGY: 4959000 576.0029 1743.0428 1743.0176 99.3409 -211879.8525 17975.6017 0.0000 0.0000 34457.5537 -155285.2928 298.8338 -189742.8466 -155200.1577 299.5957 -100.7353 -65.4033 561995.4493 5.1187 5.1670 PRESSURE: 4960000 25.853 86.7684 109.157 86.7677 -293.056 77.6814 109.157 77.6808 38.2482 GPRESSURE: 4960000 63.9893 16.8966 23.2338 114.019 -230.99 109.875 181.475 111.689 44.5765 PRESSAVG: 4960000 16.0359 33.1156 17.9502 33.1156 -14.0114 -1.98903 17.9502 -1.98905 9.22435 GPRESSAVG: 4960000 16.148 33.4131 17.5966 32.7368 -13.7411 -1.91186 18.1605 -2.1412 8.90041 TIMING: 4960000 CPU: 12922.7, 0.00256978/step Wall: 12922.7, 0.00256978/step, 3.59769 hours remaining, 212.089844 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: 4960000 584.4049 1781.8856 1742.5875 103.9202 -212288.0470 18319.9608 0.0000 0.0000 34638.6970 -155116.5910 300.4047 -189755.2880 -155018.3319 299.3692 -76.3182 -40.8080 562760.4101 3.7496 3.7691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4960000 WRITING COORDINATES TO DCD FILE MD.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 ============== 12926.8 LDB: ============== END OF LOAD BALANCING =============== 12926.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12926.8 LDB: ============= START OF LOAD BALANCING ============== 12927 LDB: Largest compute 5840 load 0.020912 is 17.5% of average load 0.119298 LDB: Average compute 0.001322 is 1.1% of average load 0.119298 LDB: TIME 12927 LOAD: AVG 0.119298 MAX 0.161482 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 12927 LOAD: AVG 0.119298 MAX 0.161482 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.102 MB LDB: TIME 12927 LOAD: AVG 0.119298 MAX 0.161482 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12927 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 PRESSURE: 4961000 -173.652 150.259 -73.1165 150.26 -201.853 106.701 -73.116 106.699 -94.7182 GPRESSURE: 4961000 -119.267 39.4993 -41.2836 185.089 -191.867 67.4003 -56.8102 100.868 -66.4618 PRESSAVG: 4961000 -37.9419 -33.2692 1.59579 -33.2692 31.677 26.873 1.59579 26.873 19.7352 GPRESSAVG: 4961000 -38.136 -33.5935 1.36957 -32.9801 31.3165 27.1917 1.69877 26.9558 19.9677 TIMING: 4961000 CPU: 12925.3, 0.00264615/step Wall: 12925.3, 0.00264615/step, 3.70387 hours remaining, 211.515625 MB of memory in use. ENERGY: 4961000 588.6119 1784.9548 1721.8219 104.7380 -212095.1330 18153.7632 0.0000 0.0000 34496.7797 -155244.4634 299.1740 -189741.2431 -155151.3576 299.5909 -156.7410 -125.8653 563589.8087 4.4901 4.3827 PRESSURE: 4962000 -8.65198 94.1616 -119.26 94.1613 92.0021 15.9737 -119.261 15.9734 -206.993 GPRESSURE: 4962000 45.7935 22.5811 -67.8402 171.751 98.5703 5.76133 -211.253 52.4655 -170.192 PRESSAVG: 4962000 -28.4893 -2.55501 -50.546 -2.55501 7.90003 6.15581 -50.546 6.15583 15.8025 GPRESSAVG: 4962000 -28.5356 -2.51978 -50.3932 -2.69303 8.19373 5.56369 -51.1381 6.19076 15.4417 TIMING: 4962000 CPU: 12927.9, 0.00255995/step Wall: 12927.9, 0.00255995/step, 3.58251 hours remaining, 211.515625 MB of memory in use. ENERGY: 4962000 591.1622 1750.9059 1738.5405 96.9197 -212205.0018 18266.0262 0.0000 0.0000 34458.2960 -155303.1512 298.8402 -189761.4473 -155209.7354 299.3116 -41.2142 -8.6095 563528.7564 -1.5956 -1.6334 PRESSURE: 4963000 7.10801 1.27983 56.4185 1.27938 266.558 -11.3498 56.4187 -11.3508 158.314 GPRESSURE: 4963000 54.721 -7.18763 -16.8186 5.82429 237.291 52.9171 26.5663 -116.291 243.943 PRESSAVG: 4963000 -27.9481 5.71981 -10.0465 5.7198 7.6654 24.8719 -10.0465 24.8719 24.9979 GPRESSAVG: 4963000 -28.0887 5.95503 -10.265 5.68209 7.34747 24.9103 -9.94934 24.9202 25.2682 TIMING: 4963000 CPU: 12930.4, 0.00256653/step Wall: 12930.4, 0.00256653/step, 3.591 hours remaining, 211.515625 MB of memory in use. ENERGY: 4963000 593.2854 1744.5129 1718.3707 106.8562 -212408.8087 18536.8835 0.0000 0.0000 34704.7676 -155004.1325 300.9777 -189708.9001 -154906.1564 299.8436 143.9935 178.6515 562551.9974 1.5717 1.5090 PRESSURE: 4964000 41.7498 83.3739 69.2705 83.3731 26.7928 -54.169 69.2703 -54.1702 -31.7918 GPRESSURE: 4964000 57.7647 72.001 80.0657 94.1075 24.3705 -58.9011 91.7754 -92.3543 50.4529 PRESSAVG: 4964000 -0.851386 -1.84032 -17.1846 -1.84033 13.6307 28.2991 -17.1845 28.2991 -16.5882 GPRESSAVG: 4964000 -0.645991 -1.41675 -16.4814 -1.69588 13.782 28.1429 -17.3723 28.5472 -17.0248 TIMING: 4964000 CPU: 12933, 0.00255938/step Wall: 12933, 0.00255938/step, 3.58029 hours remaining, 211.515625 MB of memory in use. ENERGY: 4964000 583.4693 1749.3144 1749.3280 101.4808 -212304.3252 18384.3826 0.0000 0.0000 34515.8548 -155220.4953 299.3394 -189736.3501 -155136.6702 299.9569 12.2503 44.1961 563342.8647 -1.2696 -1.2963 LDB: ============= START OF LOAD BALANCING ============== 12937 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12937 LDB: =============== DONE WITH MIGRATION ================ 12937 LDB: ============= START OF LOAD BALANCING ============== 12937.3 LDB: Largest compute 5839 load 0.020036 is 16.8% of average load 0.119351 LDB: Average compute 0.001325 is 1.1% of average load 0.119351 LDB: TIME 12937.3 LOAD: AVG 0.119351 MAX 0.159909 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.824 MB LDB: TIME 12937.3 LOAD: AVG 0.119351 MAX 0.159909 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: TIME 12937.3 LOAD: AVG 0.119351 MAX 0.159909 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12937.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12937.3 WRITING COORDINATES TO DCD FILE MD.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: 4965000 -87.7034 -140.144 157.664 -140.145 -116 119.845 157.664 119.845 33.4917 GPRESSURE: 4965000 -74.431 -162.58 76.9672 -107.987 -50.4222 109.812 211.897 189.359 59.7041 PRESSAVG: 4965000 -19.1057 -4.10867 7.47751 -4.10865 -5.27702 -7.91306 7.47749 -7.91306 36.8639 GPRESSAVG: 4965000 -19.1587 -4.25208 6.98865 -4.35309 -5.41601 -7.73611 7.78976 -8.25327 37.0681 TIMING: 4965000 CPU: 12935.6, 0.00260834/step Wall: 12935.6, 0.00260834/step, 3.64806 hours remaining, 211.441406 MB of memory in use. ENERGY: 4965000 606.5170 1841.2934 1738.4309 103.9887 -212190.4495 18082.3386 0.0000 0.0000 34647.1072 -155170.7737 300.4777 -189817.8809 -155073.7752 299.3095 -56.7371 -21.7164 561679.7374 4.1604 4.1645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4965000 PRESSURE: 4966000 100.52 -43.3852 -89.1896 -43.3861 28.0834 -10.5781 -89.1894 -10.5765 110.617 GPRESSURE: 4966000 150.931 -64.2189 -36.631 -35.9661 74.5193 -91.0527 -136.182 -35.9726 131.165 PRESSAVG: 4966000 14.1114 -15.7232 -13.8214 -15.7233 0.098531 -11.1042 -13.8214 -11.1042 -14.0364 GPRESSAVG: 4966000 14.2497 -16.2085 -13.8535 -15.8113 -0.00336811 -11.7249 -14.074 -10.8529 -14.0651 TIMING: 4966000 CPU: 12938.2, 0.00256155/step Wall: 12938.2, 0.00256155/step, 3.5819 hours remaining, 211.441406 MB of memory in use. ENERGY: 4966000 635.4061 1746.0347 1726.4763 102.1884 -212497.1532 18395.3713 0.0000 0.0000 34547.0120 -155344.6644 299.6096 -189891.6763 -155252.0672 299.4412 79.7400 118.8719 561146.4659 0.0579 0.0604 PRESSURE: 4967000 -14.3748 34.4476 19.0274 34.4477 161.093 33.7988 19.0267 33.7989 -109.501 GPRESSURE: 4967000 38.1883 3.20158 -23.4816 63.6633 171.247 -17.3677 21.4087 -64.4129 -66.925 PRESSAVG: 4967000 -26.3085 -14.602 -28.5255 -14.602 28.7655 -24.8947 -28.5256 -24.8948 -30.0781 GPRESSAVG: 4967000 -26.5004 -14.0821 -28.3137 -14.0559 28.9636 -24.9682 -28.8741 -24.8769 -30.1511 TIMING: 4967000 CPU: 12940.7, 0.00255646/step Wall: 12940.7, 0.00255646/step, 3.57408 hours remaining, 211.441406 MB of memory in use. ENERGY: 4967000 592.6456 1760.6084 1738.6813 89.9833 -211740.1645 18269.4101 0.0000 0.0000 34598.4842 -154690.3515 300.0560 -189288.8357 -154599.1188 300.1025 12.4056 47.5035 564908.7568 -9.2071 -9.2293 PRESSURE: 4968000 -153.61 -43.5882 -244.131 -43.5893 26.3861 5.43185 -244.132 5.43013 -42.2747 GPRESSURE: 4968000 -103.727 -35.2918 -211.371 -8.73339 29.8246 135.555 -191.948 -42.3385 2.07065 PRESSAVG: 4968000 -28.0393 16.9305 8.31355 16.9305 27.3899 28.9838 8.31354 28.9839 -16.1413 GPRESSAVG: 4968000 -27.9795 16.6203 8.59853 16.9247 27.2147 29.577 7.9787 29.0384 -16.1214 TIMING: 4968000 CPU: 12943.3, 0.00255673/step Wall: 12943.3, 0.00255673/step, 3.57373 hours remaining, 211.441406 MB of memory in use. ENERGY: 4968000 580.8421 1812.8516 1732.8841 102.7301 -212123.5957 18095.0952 0.0000 0.0000 34682.6907 -155116.5019 300.7863 -189799.1926 -155014.2243 300.1905 -56.4994 -23.9439 561515.2527 -5.5969 -5.6287 LDB: ============= START OF LOAD BALANCING ============== 12947.3 LDB: ============== END OF LOAD BALANCING =============== 12947.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12947.3 LDB: ============= START OF LOAD BALANCING ============== 12947.6 LDB: Largest compute 5840 load 0.021398 is 17.9% of average load 0.119341 LDB: Average compute 0.001329 is 1.1% of average load 0.119341 LDB: TIME 12947.6 LOAD: AVG 0.119341 MAX 0.160907 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.516 MB LDB: TIME 12947.6 LOAD: AVG 0.119341 MAX 0.160907 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.719 MB LDB: TIME 12947.6 LOAD: AVG 0.119341 MAX 0.160907 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12947.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12947.6 PRESSURE: 4969000 -15.4507 -35.7016 -69.0237 -35.7006 162.371 -39.447 -69.0233 -39.4478 -147.37 GPRESSURE: 4969000 4.44745 -93.4548 -177.66 -31.7274 226.928 -21.5679 -16.7643 -52.9571 -132.83 PRESSAVG: 4969000 -4.64303 -0.115027 10.4376 -0.115023 11.6809 -9.70832 10.4376 -9.7084 -10.7404 GPRESSAVG: 4969000 -4.5343 -0.54458 9.88892 0.0759501 11.727 -10.0848 11.1073 -9.61101 -10.6675 TIMING: 4969000 CPU: 12945.8, 0.00257047/step Wall: 12945.8, 0.00257047/step, 3.59223 hours remaining, 211.003906 MB of memory in use. ENERGY: 4969000 606.7905 1758.9373 1746.8157 103.7829 -212255.1376 18257.1191 0.0000 0.0000 34581.2513 -155200.4408 299.9065 -189781.6921 -155114.2808 299.7141 -0.1499 32.8485 560790.8357 -1.2342 -1.1583 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4970000 WRITING COORDINATES TO RESTART FILE AT STEP 4970000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4970000 -142.211 -95.0336 55.0567 -95.034 -235.872 -209.402 55.0568 -209.402 -16.785 GPRESSURE: 4970000 -141.878 -80.0105 57.6266 -54.7811 -197.102 -177.422 148.03 -151.604 43.9678 PRESSAVG: 4970000 6.23732 -22.9914 8.01295 -22.9914 -1.33818 -2.12046 8.01299 -2.12046 6.14267 GPRESSAVG: 4970000 6.17105 -22.8973 8.65839 -22.5757 -1.18681 -1.62828 7.44352 -2.36351 6.23008 TIMING: 4970000 CPU: 12948.4, 0.00256966/step Wall: 12948.4, 0.00256966/step, 3.59039 hours remaining, 211.003906 MB of memory 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 614.7188 1748.7266 1752.1554 109.7204 -212330.8389 18309.5262 0.0000 0.0000 34538.8724 -155257.1190 299.5390 -189795.9914 -155156.8429 299.6689 -131.6225 -98.3371 564812.4616 3.6806 3.7381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4970000 WRITING VELOCITIES TO RESTART FILE AT STEP 4970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4971000 -18.5008 -73.5202 -118.224 -73.5203 11.8268 -21.5488 -118.224 -21.5474 67.9199 GPRESSURE: 4971000 -2.72773 -51.4395 -11.2981 -72.4416 87.5302 34.1655 -146.04 -23.4349 82.7313 PRESSAVG: 4971000 -48.5503 -1.22321 -10.4398 -1.22318 10.9129 -15.2091 -10.4398 -15.2092 30.4294 GPRESSAVG: 4971000 -48.5788 -0.873819 -10.7154 -1.67133 11.1011 -15.3409 -9.55459 -14.7474 30.3858 TIMING: 4971000 CPU: 12951, 0.00256624/step Wall: 12951, 0.00256624/step, 3.5849 hours remaining, 211.003906 MB of memory in use. ENERGY: 4971000 602.0633 1780.5744 1722.1579 98.3574 -212458.8235 18378.8733 0.0000 0.0000 34139.9153 -155736.8820 296.0790 -189876.7973 -155644.9549 298.5046 20.4153 55.8446 562718.6447 -2.4027 -2.3640 PRESSURE: 4972000 -48.0095 139.94 -90.9547 139.941 -211.817 63.9384 -90.9544 63.9388 163.741 GPRESSURE: 4972000 -57.1783 87.415 -33.9073 123.056 -129.322 116.845 -94.0048 19.2065 188.329 PRESSAVG: 4972000 10.087 2.15079 -9.31545 2.15078 -3.17705 -18.5486 -9.31542 -18.5487 -15.1278 GPRESSAVG: 4972000 10.1653 2.21441 -9.4407 1.86688 -3.22286 -18.5802 -9.78074 -18.7694 -15.214 TIMING: 4972000 CPU: 12953.5, 0.00255208/step Wall: 12953.5, 0.00255208/step, 3.56441 hours remaining, 211.003906 MB of memory in use. ENERGY: 4972000 583.4932 1824.2521 1760.1824 112.8465 -212368.8471 18157.6991 0.0000 0.0000 34710.8238 -155219.5500 301.0303 -189930.3739 -155123.7254 299.0729 -32.0286 0.6094 561033.0372 -2.7393 -2.7572 LDB: ============= START OF LOAD BALANCING ============== 12957.6 LDB: ============== END OF LOAD BALANCING =============== 12957.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12957.6 LDB: ============= START OF LOAD BALANCING ============== 12957.8 LDB: Largest compute 5840 load 0.022204 is 18.6% of average load 0.119366 LDB: Average compute 0.001327 is 1.1% of average load 0.119366 LDB: TIME 12957.8 LOAD: AVG 0.119366 MAX 0.159325 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.57 MB LDB: TIME 12957.8 LOAD: AVG 0.119366 MAX 0.159325 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: TIME 12957.8 LOAD: AVG 0.119366 MAX 0.159325 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12957.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12957.8 PRESSURE: 4973000 -41.8125 40.7892 -184.961 40.7893 424.838 136.926 -184.961 136.926 116.913 GPRESSURE: 4973000 4.95053 141.065 -207.151 43.7753 417.903 159.652 -109.503 108.104 182.875 PRESSAVG: 4973000 0.595208 0.196903 -41.4737 0.196896 1.90609 -9.24189 -41.4737 -9.24194 -14.6447 GPRESSAVG: 4973000 0.679203 0.38277 -41.3794 0.343348 1.65678 -8.99552 -41.3822 -9.46012 -14.6602 TIMING: 4973000 CPU: 12956.1, 0.00257192/step Wall: 12956.1, 0.00257192/step, 3.59141 hours remaining, 211.058594 MB of memory in use. ENERGY: 4973000 609.4563 1798.5482 1735.0498 88.8334 -212896.4680 18745.5165 0.0000 0.0000 34738.0764 -155180.9874 301.2666 -189919.0638 -155085.7585 299.8362 166.6463 201.9096 561106.6001 -4.0478 -4.1081 PRESSURE: 4974000 239.761 36.7928 -104.068 36.7943 -19.2801 88.523 -104.066 88.5227 15.2547 GPRESSURE: 4974000 264.806 98.6293 -103.725 10.6479 -7.05965 136.678 -55.7248 27.7069 74.8048 PRESSAVG: 4974000 4.91017 -18.2336 -25.9323 -18.2336 15.3438 -7.21011 -25.9323 -7.21008 1.79411 GPRESSAVG: 4974000 4.79847 -18.7423 -26.0129 -18.606 15.5276 -6.93941 -25.6599 -7.0643 1.8745 TIMING: 4974000 CPU: 12958.7, 0.0025634/step Wall: 12958.7, 0.0025634/step, 3.5788 hours remaining, 211.261719 MB of memory in use. ENERGY: 4974000 592.3002 1745.0817 1749.4417 100.6077 -212338.2138 18413.9041 0.0000 0.0000 34484.7532 -155252.1251 299.0697 -189736.8784 -155163.3572 299.9490 78.5785 110.8505 560745.9497 7.3494 7.4002 PRESSURE: 4975000 211.695 -15.6635 9.61941 -15.6641 262.074 -6.98383 9.61873 -6.98534 -233.223 GPRESSURE: 4975000 239.775 -82.2253 -29.0133 36.9085 255.733 -8.45535 -8.35811 33.6018 -149.522 PRESSAVG: 4975000 -21.3144 -5.90693 -25.9701 -5.90691 29.4334 26.9807 -25.9702 26.9807 -13.0457 GPRESSAVG: 4975000 -21.4117 -5.78634 -25.7539 -6.0367 29.3362 26.8665 -26.3282 27.4282 -12.958 TIMING: 4975000 CPU: 12961.2, 0.00255857/step Wall: 12961.2, 0.00255857/step, 3.57134 hours remaining, 211.261719 MB of memory in use. ENERGY: 4975000 656.2403 1796.0682 1747.0526 97.7290 -212533.0489 18468.5042 0.0000 0.0000 34414.5762 -155352.8785 298.4611 -189767.4547 -155256.1928 299.3739 80.1820 115.3286 560271.6928 -1.6423 -1.6778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4975000 WRITING COORDINATES TO DCD FILE MD.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 -310.439 233.306 -63.7883 233.306 -186.155 73.2219 -63.7893 73.2222 -16.9591 GPRESSURE: 4976000 -313.614 264.559 -20.8614 193.212 -127.748 41.5295 -51.7593 74.7669 25.5533 PRESSAVG: 4976000 -20.8338 -23.9193 -22.7541 -23.9193 24.2599 -3.01027 -22.7541 -3.01028 6.84176 GPRESSAVG: 4976000 -20.8161 -23.9841 -22.7709 -23.7869 24.1151 -3.3449 -22.4605 -2.96075 6.76865 TIMING: 4976000 CPU: 12963.9, 0.00262144/step Wall: 12963.9, 0.00262144/step, 3.65837 hours remaining, 211.261719 MB of memory in use. ENERGY: 4976000 644.3537 1783.8384 1746.8854 101.3270 -212452.4679 18169.0450 0.0000 0.0000 34134.4243 -155872.5941 296.0314 -190007.0184 -155777.8111 298.5363 -171.1841 -138.6030 562064.6262 3.4226 3.3559 LDB: ============= START OF LOAD BALANCING ============== 12967.9 LDB: ============== END OF LOAD BALANCING =============== 12967.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12967.9 LDB: ============= START OF LOAD BALANCING ============== 12968.1 LDB: Largest compute 5840 load 0.023010 is 19.3% of average load 0.119309 LDB: Average compute 0.001331 is 1.1% of average load 0.119309 LDB: TIME 12968.1 LOAD: AVG 0.119309 MAX 0.160303 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 12968.1 LOAD: AVG 0.119309 MAX 0.160303 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.598 MB LDB: TIME 12968.1 LOAD: AVG 0.119309 MAX 0.160303 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12968.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12968.2 PRESSURE: 4977000 137.44 142.625 36.8546 142.624 143.888 180.574 36.8549 180.574 33.4944 GPRESSURE: 4977000 165.742 177.09 48.7891 62.655 189.937 148.944 -53.2187 120.106 71.452 PRESSAVG: 4977000 -11.3592 -21.2237 20.5157 -21.2237 41.3139 15.3118 20.5156 15.3118 -6.42731 GPRESSAVG: 4977000 -11.1893 -21.0338 20.303 -21.3356 41.4135 15.3264 20.4211 15.5039 -6.64474 TIMING: 4977000 CPU: 12966.4, 0.0025673/step Wall: 12966.4, 0.0025673/step, 3.5821 hours remaining, 211.515625 MB of memory in use. ENERGY: 4977000 582.4026 1827.5417 1734.7626 107.4870 -212493.1416 18346.8891 0.0000 0.0000 34485.1120 -155408.9467 299.0728 -189894.0587 -155316.3562 298.1675 104.9409 142.3772 559621.5670 7.8424 7.8598 PRESSURE: 4978000 111.535 15.1387 64.5914 15.1385 74.6005 67.2893 64.5918 67.2874 -5.99752 GPRESSURE: 4978000 165.052 80.1096 59.6291 -13.0779 49.6189 106.015 113.015 -1.7661 62.6487 PRESSAVG: 4978000 19.1316 -1.96229 13.4018 -1.9623 -4.02916 -16.575 13.4018 -16.5751 -15.2976 GPRESSAVG: 4978000 19.1984 -1.83876 13.5459 -1.85949 -4.40361 -15.9932 12.9894 -17.0782 -15.1291 TIMING: 4978000 CPU: 12969, 0.00255651/step Wall: 12969, 0.00255651/step, 3.56633 hours remaining, 211.515625 MB of memory in use. ENERGY: 4978000 619.7233 1848.4287 1721.2799 103.0669 -212623.7769 18416.3603 0.0000 0.0000 34475.9108 -155439.0069 298.9930 -189914.9177 -155350.4039 298.9208 60.0459 92.4400 562423.5195 -0.0650 -0.1114 PRESSURE: 4979000 60.4873 -119.077 -61.5592 -119.077 102.1 37.9774 -61.5582 37.9782 -16.8443 GPRESSURE: 4979000 62.4886 -132.938 36.8567 -145.294 150.112 178.295 -93.9783 97.6754 41.4553 PRESSAVG: 4979000 1.53076 -6.79485 -44.9633 -6.79486 -13.3251 21.0943 -44.9633 21.0943 10.2383 GPRESSAVG: 4979000 1.72472 -6.57316 -45.1058 -6.56586 -13.2516 21.1111 -44.8473 21.1656 10.2192 TIMING: 4979000 CPU: 12971.5, 0.00255865/step Wall: 12971.5, 0.00255865/step, 3.56861 hours remaining, 211.515625 MB of memory in use. ENERGY: 4979000 599.0136 1783.8097 1751.9306 101.4535 -212602.5659 18310.8955 0.0000 0.0000 34566.1316 -155489.3314 299.7754 -190055.4630 -155394.5020 299.3819 48.5811 84.6853 561192.2554 -0.5187 -0.4359 PRESSURE: 4980000 168.363 -3.21883 -85.682 -3.21964 -226.379 -70.7782 -85.6816 -70.7778 106.91 GPRESSURE: 4980000 196.527 -85.7266 -184.336 66.6345 -202.145 -53.466 -16.5566 -88.8866 169.139 PRESSAVG: 4980000 8.86794 -6.68285 -43.5935 -6.68284 -12.8172 23.8737 -43.5935 23.8737 12.9694 GPRESSAVG: 4980000 8.9641 -6.99931 -43.7937 -6.65207 -12.9398 23.6721 -43.6012 23.9655 12.9507 TIMING: 4980000 CPU: 12974.1, 0.00256288/step Wall: 12974.1, 0.00256288/step, 3.57379 hours remaining, 211.515625 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: 4980000 603.8580 1806.0594 1728.4888 93.5674 -212462.9452 18404.9688 0.0000 0.0000 34438.2694 -155387.7335 298.6665 -189826.0029 -155292.2613 299.3115 16.2981 54.5070 561688.6715 3.0067 2.9917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4980000 WRITING COORDINATES TO DCD FILE MD.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 ============== 12978.4 LDB: ============== END OF LOAD BALANCING =============== 12978.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12978.4 LDB: ============= START OF LOAD BALANCING ============== 12978.6 LDB: Largest compute 5840 load 0.022945 is 19.2% of average load 0.119214 LDB: Average compute 0.001331 is 1.1% of average load 0.119214 LDB: TIME 12978.6 LOAD: AVG 0.119214 MAX 0.158918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.664 MB LDB: TIME 12978.6 LOAD: AVG 0.119214 MAX 0.158918 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.867 MB LDB: TIME 12978.6 LOAD: AVG 0.119214 MAX 0.158918 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.867 MB LDB: ============== END OF LOAD BALANCING =============== 12978.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12978.6 PRESSURE: 4981000 94.4184 64.0068 223.918 64.0072 134.358 -214.643 223.919 -214.645 171.414 GPRESSURE: 4981000 187.466 120.605 182.461 -55.3394 167.329 -215.811 124.596 -157.994 145.109 PRESSAVG: 4981000 47.0478 8.4964 5.50436 8.49639 13.5277 -2.82199 5.50436 -2.82196 -50.6172 GPRESSAVG: 4981000 46.7055 8.63724 5.7346 8.77208 13.8014 -2.84014 5.49026 -2.27554 -50.724 TIMING: 4981000 CPU: 12976.9, 0.00281629/step Wall: 12976.9, 0.00281629/step, 3.92638 hours remaining, 212.351562 MB of memory in use. ENERGY: 4981000 604.8686 1790.5244 1730.1879 87.7926 -212759.4653 18635.9129 0.0000 0.0000 34644.7510 -155265.4279 300.4572 -189910.1789 -155167.3025 299.3506 133.3968 166.6348 561599.1770 3.3194 3.2610 PRESSURE: 4982000 -138.35 83.954 104.808 83.9541 -70.6172 -11.9367 104.808 -11.936 -173.115 GPRESSURE: 4982000 -180.367 44.5521 128.563 72.2288 -51.7718 -49.3009 37.3265 -55.9858 -64.6838 PRESSAVG: 4982000 -2.40612 18.8368 -41.5819 18.8368 -0.858153 -10.7039 -41.5819 -10.7039 -13.0053 GPRESSAVG: 4982000 -2.3017 18.8668 -41.4269 18.9698 -0.970172 -10.841 -41.7901 -11.1237 -12.9018 TIMING: 4982000 CPU: 12979.5, 0.0025569/step Wall: 12979.5, 0.0025569/step, 3.56403 hours remaining, 212.554688 MB of memory in use. ENERGY: 4982000 603.7710 1845.9409 1764.0958 109.5488 -212023.9122 18045.6739 0.0000 0.0000 34339.9155 -155314.9663 297.8136 -189654.8818 -155217.8701 299.3868 -127.3609 -98.9409 563768.3928 -5.4232 -5.3912 PRESSURE: 4983000 74.7781 -77.658 77.7876 -77.6594 -151.316 -144.592 77.7873 -144.592 143.761 GPRESSURE: 4983000 82.3836 -133.473 86.0341 -94.1096 -113.137 -161.593 50.3995 -91.5683 185.213 PRESSAVG: 4983000 30.6653 4.70364 17.7217 4.70362 -13.2952 8.50397 17.7217 8.50395 -7.59468 GPRESSAVG: 4983000 30.6 4.54064 17.4628 4.40528 -13.5959 9.22083 18.2208 8.45397 -7.47072 TIMING: 4983000 CPU: 12982, 0.00255548/step Wall: 12982, 0.00255548/step, 3.56134 hours remaining, 212.554688 MB of memory in use. ENERGY: 4983000 623.3898 1796.7252 1741.9392 112.2942 -212817.0324 18379.7491 0.0000 0.0000 34679.9501 -155482.9849 300.7625 -190162.9349 -155394.2080 299.2353 22.4078 51.4865 561825.1443 3.2585 3.1778 PRESSURE: 4984000 60.5506 79.7633 71.6615 79.7639 337.785 -22.6558 71.6607 -22.6577 73.0076 GPRESSURE: 4984000 87.8122 108.792 -25.0998 53.7066 368.644 48.5128 122.296 -155.06 111.849 PRESSAVG: 4984000 4.20328 28.8148 19.3462 28.8148 1.99994 11.3581 19.3462 11.3581 7.8161 GPRESSAVG: 4984000 4.20692 28.981 19.4194 28.754 2.27188 11.0726 19.1076 11.4052 7.57135 TIMING: 4984000 CPU: 12984.6, 0.00255416/step Wall: 12984.6, 0.00255416/step, 3.55879 hours remaining, 212.554688 MB of memory in use. ENERGY: 4984000 591.6360 1781.7077 1732.4107 100.9944 -212573.2453 18541.1052 0.0000 0.0000 34436.2301 -155389.1613 298.6488 -189825.3913 -155295.6307 299.4311 157.1145 189.4350 560936.4145 4.6731 4.6834 LDB: ============= START OF LOAD BALANCING ============== 12988.6 LDB: ============== END OF LOAD BALANCING =============== 12988.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12988.6 LDB: ============= START OF LOAD BALANCING ============== 12988.9 LDB: Largest compute 5840 load 0.021775 is 18.2% of average load 0.119333 LDB: Average compute 0.001322 is 1.1% of average load 0.119333 LDB: TIME 12988.9 LOAD: AVG 0.119333 MAX 0.161256 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.352 MB LDB: TIME 12988.9 LOAD: AVG 0.119333 MAX 0.161256 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.555 MB LDB: TIME 12988.9 LOAD: AVG 0.119333 MAX 0.161256 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.555 MB LDB: ============== END OF LOAD BALANCING =============== 12988.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12988.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4985000 WRITING COORDINATES TO RESTART FILE AT STEP 4985000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4985000 129.133 47.7332 -41.5104 47.7332 -42.1999 134.047 -41.5098 134.048 -75.1736 GPRESSURE: 4985000 237.502 139.729 -100.198 -1.50267 -64.2943 117.511 -4.39842 101.292 -65.5279 PRESSAVG: 4985000 -11.5651 -35.7277 -3.30518 -35.7276 38.6779 -18.8276 -3.30517 -18.8276 -11.0279 GPRESSAVG: 4985000 -11.3704 -35.7957 -3.62021 -35.8116 38.7415 -18.8456 -2.75215 -18.7013 -10.8291 TIMING: 4985000 CPU: 12988.2, 0.00363609/step Wall: 12988.2, 0.00363609/step, 5.06528 hours remaining, 210.414062 MB of memory in use. ENERGY: 4985000 575.0135 1745.2963 1732.0817 96.0439 -212448.7263 18177.6904 0.0000 0.0000 34641.2856 -155481.3149 300.4272 -190122.6005 -155387.2191 298.5742 3.9200 35.8933 562312.5958 5.3616 5.5140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4985000 WRITING VELOCITIES TO RESTART FILE AT STEP 4985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4986000 -249.377 -31.3425 -194.988 -31.3429 -195.774 -112.796 -194.988 -112.795 98.7799 GPRESSURE: 4986000 -217.874 -48.245 -194.5 31.5006 -116.964 -150.151 -296.067 -62.3691 90.2043 PRESSAVG: 4986000 0.10737 12.3806 -33.4573 12.3805 -6.90535 26.8619 -33.4573 26.8619 -5.54659 GPRESSAVG: 4986000 0.130821 12.3818 -33.5265 12.47 -7.11274 27.1598 -33.6342 26.587 -5.59474 TIMING: 4986000 CPU: 12991.1, 0.0029034/step Wall: 12991.1, 0.0029034/step, 4.04379 hours remaining, 210.414062 MB of memory in use. ENERGY: 4986000 610.1708 1796.7698 1739.0490 97.1145 -212368.0284 18149.7824 0.0000 0.0000 34113.9041 -155861.2378 295.8535 -189975.1420 -155765.9288 298.7112 -115.4571 -81.5446 561483.5580 -4.1149 -4.1922 PRESSURE: 4987000 -147.841 -127.881 141.973 -127.882 -117.746 -238.971 141.973 -238.97 62.5796 GPRESSURE: 4987000 -144.812 -140.148 150.183 -139.263 -72.7515 -155.193 149.831 -178.945 120.83 PRESSAVG: 4987000 -18.1998 18.065 -9.29713 18.065 6.48219 5.03702 -9.29712 5.03699 15.9246 GPRESSAVG: 4987000 -18.1326 18.1646 -9.50764 17.6163 6.52027 5.08203 -9.35178 4.98209 15.8414 TIMING: 4987000 CPU: 12993.7, 0.002569/step Wall: 12993.7, 0.002569/step, 3.57733 hours remaining, 210.414062 MB of memory in use. ENERGY: 4987000 634.1740 1757.0781 1742.1132 92.1707 -212126.0317 18144.1420 0.0000 0.0000 34407.7388 -155348.6148 298.4018 -189756.3536 -155262.1051 298.2972 -67.6692 -32.2442 561347.7422 1.4023 1.4097 PRESSURE: 4988000 -121.694 -163.144 -65.0753 -163.143 84.7823 41.614 -65.0751 41.6136 27.2028 GPRESSURE: 4988000 -64.9172 -79.9922 -84.5633 -231.56 116.331 66.0124 -37.0421 82.9183 36.0738 PRESSAVG: 4988000 10.0697 -27.8235 -14.3843 -27.8235 -15.3403 -17.8567 -14.3844 -17.8567 -6.55785 GPRESSAVG: 4988000 9.63911 -27.9279 -13.8538 -27.5977 -15.396 -18.0943 -14.6669 -17.6416 -6.32727 TIMING: 4988000 CPU: 12996.3, 0.00256796/step Wall: 12996.3, 0.00256796/step, 3.57517 hours remaining, 210.414062 MB of memory in use. ENERGY: 4988000 593.9635 1839.0716 1736.0922 91.7380 -212517.6085 18367.1212 0.0000 0.0000 34463.7379 -155425.8841 298.8874 -189889.6220 -155327.7901 298.7808 -3.2362 29.1627 560427.7340 -3.9428 -4.0281 LDB: ============= START OF LOAD BALANCING ============== 13000.3 LDB: ============== END OF LOAD BALANCING =============== 13000.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13000.3 LDB: ============= START OF LOAD BALANCING ============== 13000.5 LDB: Largest compute 5840 load 0.021870 is 18.3% of average load 0.119374 LDB: Average compute 0.001323 is 1.1% of average load 0.119374 LDB: TIME 13000.6 LOAD: AVG 0.119374 MAX 0.159883 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.258 MB LDB: TIME 13000.6 LOAD: AVG 0.119374 MAX 0.159883 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: TIME 13000.6 LOAD: AVG 0.119374 MAX 0.159883 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13000.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13000.6 PRESSURE: 4989000 54.4854 107.568 12.1637 107.568 6.49255 39.4483 12.1633 39.4487 124.842 GPRESSURE: 4989000 70.4622 89.3071 -17.6557 121.196 51.5076 49.6303 26.593 1.06364 169.199 PRESSAVG: 4989000 7.39521 -3.56519 6.80011 -3.5652 -27.8521 -7.66796 6.8001 -7.66797 15.3314 GPRESSAVG: 4989000 7.62852 -3.33037 6.1034 -3.39559 -28.0552 -7.71605 6.99813 -7.51282 15.329 TIMING: 4989000 CPU: 12998.8, 0.00258215/step Wall: 12998.8, 0.00258215/step, 3.59421 hours remaining, 211.515625 MB of memory in use. ENERGY: 4989000 588.9129 1726.9207 1730.3067 111.7476 -212534.4549 18452.5440 0.0000 0.0000 34686.4466 -155237.5765 300.8189 -189924.0231 -155149.1670 299.5015 61.9401 97.0564 560936.8579 -1.7085 -1.6992 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4990000 WRITING COORDINATES TO RESTART FILE AT STEP 4990000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4990000 -145.125 -11.6105 6.03955 -11.6101 -56.0571 40.4815 6.04044 40.4791 -62.3327 GPRESSURE: 4990000 -132.704 -12.0229 26.1658 -33.4637 -3.66671 -25.6636 160.665 66.6777 -39.5528 PRESSAVG: 4990000 11.1004 -1.74645 5.52496 -1.7465 -23.5425 0.337587 5.52495 0.337574 15.4369 GPRESSAVG: 4990000 11.3261 -2.18935 5.47844 -1.88155 -23.2546 0.634459 5.5421 -0.0290961 15.4218 TIMING: 4990000 CPU: 13001.5, 0.00262291/step Wall: 13001.5, 0.00262291/step, 3.65021 hours remaining, 211.515625 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: 4990000 624.5562 1779.3907 1745.4516 104.3868 -212334.2959 18160.4300 0.0000 0.0000 34533.3443 -155386.7363 299.4911 -189920.0806 -155294.2294 299.8210 -87.8382 -58.6413 561024.7629 0.9982 1.1644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4990000 WRITING VELOCITIES TO RESTART FILE AT STEP 4990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4991000 -116.981 319.86 -114.296 319.859 151.5 -170.706 -114.295 -170.706 145.483 GPRESSURE: 4991000 -93.1282 229.044 -100.635 341.177 197.698 -215.236 -162.853 -209.947 177.274 PRESSAVG: 4991000 -16.6672 0.409777 13.8793 0.409769 9.22485 -6.3967 13.8793 -6.39671 3.551 GPRESSAVG: 4991000 -16.6475 0.465237 14.0817 0.19516 9.24688 -6.83472 13.8683 -6.07085 3.87612 TIMING: 4991000 CPU: 13004, 0.00256313/step Wall: 13004, 0.00256313/step, 3.56632 hours remaining, 211.515625 MB of memory in use. ENERGY: 4991000 600.6734 1757.8785 1694.2921 92.3661 -212680.1121 18354.6759 0.0000 0.0000 34620.1914 -155560.0346 300.2443 -190180.2261 -155471.5522 298.8548 60.0010 93.9479 562495.7832 -1.2971 -1.1748 PRESSURE: 4992000 103.347 -34.7662 111.241 -34.7672 108.629 -107.701 111.241 -107.701 44.7973 GPRESSURE: 4992000 159.059 -41.9465 103.089 73.3484 96.0084 -82.959 13.7119 -21.2319 107.15 PRESSAVG: 4992000 8 36.2105 -22.3416 36.2105 -13.5708 -22.6633 -22.3416 -22.6633 18.8597 GPRESSAVG: 4992000 7.95125 35.9424 -21.9488 36.8677 -13.7381 -22.5999 -22.3386 -22.5142 18.7501 TIMING: 4992000 CPU: 13006.6, 0.00255696/step Wall: 13006.6, 0.00255696/step, 3.55701 hours remaining, 211.515625 MB of memory in use. ENERGY: 4992000 607.9553 1779.8478 1697.8737 109.4174 -212769.7740 18417.6052 0.0000 0.0000 34520.5746 -155636.5000 299.3803 -190157.0745 -155546.6101 298.4056 85.5911 120.7391 560904.4756 4.4296 4.3211 LDB: ============= START OF LOAD BALANCING ============== 13010.6 LDB: ============== END OF LOAD BALANCING =============== 13010.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13010.6 LDB: ============= START OF LOAD BALANCING ============== 13010.9 LDB: Largest compute 5839 load 0.021535 is 18.0% of average load 0.119342 LDB: Average compute 0.001330 is 1.1% of average load 0.119342 LDB: TIME 13010.9 LOAD: AVG 0.119342 MAX 0.157747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.055 MB LDB: TIME 13010.9 LOAD: AVG 0.119342 MAX 0.157747 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.254 MB LDB: TIME 13010.9 LOAD: AVG 0.119342 MAX 0.157747 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.254 MB LDB: ============== END OF LOAD BALANCING =============== 13010.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13010.9 PRESSURE: 4993000 -137.693 66.6872 -141.912 66.6854 -390.899 -155.212 -141.912 -155.212 -147.143 GPRESSURE: 4993000 -95.8833 59.5795 -169.401 74.8318 -416.7 -218.165 -151.636 -95.1781 -73.5467 PRESSAVG: 4993000 -6.05031 -6.2734 -6.38075 -6.2734 -4.88865 -13.6975 -6.38074 -13.6975 -9.32216 GPRESSAVG: 4993000 -6.08628 -5.88123 -6.58682 -6.70816 -4.86994 -13.8625 -6.34012 -13.4225 -9.19606 TIMING: 4993000 CPU: 13009.2, 0.00258321/step Wall: 13009.2, 0.00258321/step, 3.59281 hours remaining, 210.542969 MB of memory in use. ENERGY: 4993000 599.5719 1795.7639 1724.9478 78.1174 -211803.7508 17848.0183 0.0000 0.0000 34600.8003 -155156.5312 300.0761 -189757.3314 -155069.3965 299.3766 -225.2449 -195.3766 563142.8348 -6.7537 -6.7174 PRESSURE: 4994000 -160.698 -71.013 -64.1046 -71.0133 133.954 40.9257 -64.1055 40.9257 40.8084 GPRESSURE: 4994000 -95.6768 26.8159 -91.2368 -101.198 183.453 -43.97 -64.0957 147.771 26.1096 PRESSAVG: 4994000 -14.9414 7.6745 4.37729 7.67451 13.796 19.3604 4.37729 19.3604 30.4141 GPRESSAVG: 4994000 -15.0227 7.15771 4.24184 7.85924 13.8897 19.3335 4.45232 19.5524 30.4373 TIMING: 4994000 CPU: 13011.7, 0.0025646/step Wall: 13011.7, 0.0025646/step, 3.56622 hours remaining, 210.746094 MB of memory in use. ENERGY: 4994000 589.9960 1801.7905 1740.3477 113.0005 -212461.0843 18306.5481 0.0000 0.0000 34755.6450 -155153.7564 301.4190 -189909.4015 -155051.9607 299.4426 4.6881 37.9620 562983.5769 9.7562 9.7681 PRESSURE: 4995000 135.095 151.099 155.868 151.099 148.055 -105.7 155.868 -105.7 97.125 GPRESSURE: 4995000 129.562 147.583 97.8277 135.4 211.676 -110.762 171.219 -93.8425 141.801 PRESSAVG: 4995000 -4.88695 -24.1539 24.3912 -24.1539 8.70396 -28.7308 24.3912 -28.7308 -16.4002 GPRESSAVG: 4995000 -4.59223 -23.7687 24.171 -24.5124 8.57209 -28.6434 24.4683 -28.9575 -16.4138 TIMING: 4995000 CPU: 13014.3, 0.00256194/step Wall: 13014.3, 0.00256194/step, 3.56181 hours remaining, 210.746094 MB of memory in use. ENERGY: 4995000 597.7922 1764.4611 1760.1350 98.8568 -212564.4311 18504.1585 0.0000 0.0000 34630.3921 -155208.6355 300.3327 -189839.0276 -155119.9198 300.1521 126.7583 161.0133 562431.6852 -4.1944 -4.1446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4995000 WRITING VELOCITIES TO RESTART FILE AT STEP 4995000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4995000 WRITING COORDINATES TO RESTART FILE AT STEP 4995000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4996000 8.59523 54.1154 -115.471 54.1159 85.795 -46.5755 -115.472 -46.5765 -85.2119 GPRESSURE: 4996000 94.0174 67.8467 -92.624 30.9538 59.9806 -5.44815 -75.876 -71.2276 -39.1853 PRESSAVG: 4996000 -17.121 -17.3715 16.4819 -17.3715 19.2242 8.56943 16.4819 8.56936 0.741485 GPRESSAVG: 4996000 -17.3052 -17.2243 16.6169 -17.1919 19.3299 8.6921 16.1452 8.36307 0.767376 TIMING: 4996000 CPU: 13016.9, 0.00259664/step Wall: 13016.9, 0.00259664/step, 3.60933 hours remaining, 210.746094 MB of memory in use. ENERGY: 4996000 633.0232 1766.1261 1729.4463 102.4866 -212133.1319 18361.1012 0.0000 0.0000 34530.2545 -155010.6939 299.4643 -189540.9483 -154910.9262 299.5058 3.0595 38.2709 562772.4465 0.9482 0.9307 LDB: ============= START OF LOAD BALANCING ============== 13020.9 LDB: ============== END OF LOAD BALANCING =============== 13020.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13020.9 LDB: ============= START OF LOAD BALANCING ============== 13021.2 LDB: Largest compute 5839 load 0.023110 is 19.4% of average load 0.119392 LDB: Average compute 0.001321 is 1.1% of average load 0.119392 LDB: TIME 13021.2 LOAD: AVG 0.119392 MAX 0.161022 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.566 MB LDB: TIME 13021.2 LOAD: AVG 0.119392 MAX 0.161022 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.766 MB LDB: TIME 13021.2 LOAD: AVG 0.119392 MAX 0.161022 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13021.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13021.2 PRESSURE: 4997000 -144.176 166.382 66.8131 166.381 -104.663 -86.1223 66.8135 -86.1227 -247.937 GPRESSURE: 4997000 -51.5601 152.911 114.691 148.801 -110.636 -153.167 138.229 -100.618 -231.677 PRESSAVG: 4997000 -20.3865 -12.1965 11.301 -12.1965 25.1336 34.4268 11.301 34.4268 -2.80346 GPRESSAVG: 4997000 -20.2862 -12.1152 11.1569 -11.9915 24.9829 34.4842 11.7286 34.1881 -2.75392 TIMING: 4997000 CPU: 13019.5, 0.00257448/step Wall: 13019.5, 0.00257448/step, 3.57781 hours remaining, 210.031250 MB of memory in use. ENERGY: 4997000 612.0829 1759.1244 1734.2236 96.7967 -211767.5637 17874.0189 0.0000 0.0000 34380.6226 -155310.6946 298.1666 -189691.3171 -155219.6983 299.6366 -165.5920 -131.2912 561518.9407 0.6479 0.6476 PRESSURE: 4998000 5.13066 -68.9252 -21.3151 -68.9247 91.3426 -176.627 -21.3152 -176.627 -261.226 GPRESSURE: 4998000 28.688 -50.3543 22.3203 -70.1606 133.237 -202.076 -40.9272 -148.653 -236.591 PRESSAVG: 4998000 -2.24884 9.15624 41.1854 9.15624 19.3327 3.5865 41.1854 3.58641 -12.5838 GPRESSAVG: 4998000 -2.35925 8.95604 41.5474 9.37609 19.2683 3.79258 40.5942 3.59702 -12.4147 TIMING: 4998000 CPU: 13022, 0.00256729/step Wall: 13022, 0.00256729/step, 3.5671 hours remaining, 210.031250 MB of memory in use. ENERGY: 4998000 601.9597 1819.3726 1713.4669 95.2536 -212281.0398 18223.9531 0.0000 0.0000 34438.3195 -155388.7145 298.6670 -189827.0340 -155289.3826 299.0968 -54.9174 -24.8887 561712.0784 1.5000 1.4981 PRESSURE: 4999000 -433.388 18.9578 24.0456 18.9573 -150.347 -49.1128 24.0466 -49.112 -72.3811 GPRESSURE: 4999000 -391.458 53.2561 24.4322 -8.8557 -140.966 -2.75836 -12.1745 -87.1349 -21.1247 PRESSAVG: 4999000 -2.80333 -14.7035 -2.78888 -14.7035 1.08802 -22.3125 -2.78887 -22.3125 20.4353 GPRESSAVG: 4999000 -2.93185 -14.1838 -2.98968 -15.0502 1.21965 -22.7842 -2.36433 -22.2939 20.2492 TIMING: 4999000 CPU: 13024.6, 0.00256921/step Wall: 13024.6, 0.00256921/step, 3.56906 hours remaining, 210.031250 MB of memory in use. ENERGY: 4999000 564.8931 1801.4357 1725.4172 120.3981 -211729.2368 17752.7325 0.0000 0.0000 34608.8462 -155155.5141 300.1459 -189764.3603 -155067.1620 299.9544 -218.7053 -184.5165 562323.7803 6.2400 6.1790 PRESSURE: 5000000 -168.477 47.0755 -162.931 47.0762 -115.361 -118.43 -162.931 -118.43 -130.072 GPRESSURE: 5000000 -183.822 8.04257 -235.605 87.7108 -44.5449 -148.816 -91.176 -60.4491 -77.5612 PRESSAVG: 5000000 17.472 -24.7543 -15.7905 -24.7543 -51.8117 32.1257 -15.7904 32.1257 12.3364 GPRESSAVG: 5000000 17.3848 -25.1654 -15.6725 -24.631 -51.6348 32.2622 -15.9753 32.4309 12.1559 TIMING: 5000000 CPU: 13027.2, 0.00257272/step Wall: 13027.2, 0.00257272/step, 3.57322 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: 5000000 603.8197 1752.2293 1734.7269 99.2439 -212291.1529 18181.9363 0.0000 0.0000 34599.2115 -155319.9854 300.0623 -189919.1969 -155220.6811 300.4251 -137.9699 -101.9760 562421.0543 -7.3344 -7.3647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000000 WRITING COORDINATES TO DCD FILE MD.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 ============== 13031.2 LDB: ============== END OF LOAD BALANCING =============== 13031.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13031.2 LDB: ============= START OF LOAD BALANCING ============== 13031.5 LDB: Largest compute 5839 load 0.022286 is 18.7% of average load 0.119385 LDB: Average compute 0.001319 is 1.1% of average load 0.119385 LDB: TIME 13031.5 LOAD: AVG 0.119385 MAX 0.160846 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.828 MB LDB: TIME 13031.5 LOAD: AVG 0.119385 MAX 0.160846 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.828 MB LDB: TIME 13031.5 LOAD: AVG 0.119385 MAX 0.160846 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13031.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13031.5 PRESSURE: 5001000 -146.132 -37.7666 75.1032 -37.7658 -277.391 48.3913 75.1027 48.3917 -72.2502 GPRESSURE: 5001000 -82.9767 -5.65997 37.4845 -112.302 -269.888 -13.3847 -14.4242 142.626 -51.8005 PRESSAVG: 5001000 13.1609 -14.671 -23.1232 -14.6711 -31.6831 -2.94833 -23.1232 -2.94833 32.6501 GPRESSAVG: 5001000 13.3775 -14.2446 -23.0809 -15.1541 -32.0215 -2.6541 -23.3615 -2.98603 32.7471 TIMING: 5001000 CPU: 13029.8, 0.00261181/step Wall: 13029.8, 0.00261181/step, 3.62679 hours remaining, 214.078125 MB of memory in use. ENERGY: 5001000 600.4713 1812.2643 1734.0680 114.1417 -212221.2930 18004.6378 0.0000 0.0000 34322.9693 -155632.7406 297.6666 -189955.7099 -155530.8746 299.1966 -165.2576 -134.8883 560845.2884 4.7093 4.7010 PRESSURE: 5002000 -352.297 -3.83613 -99.3225 -3.83588 102.762 -3.74632 -99.3224 -3.74676 -78.5197 GPRESSURE: 5002000 -299.882 -28.7922 -124.704 14.5758 123.567 -36.7662 -177.87 36.0228 -58.2951 PRESSAVG: 5002000 -6.43997 11.0912 27.6512 11.0912 25.1443 15.0653 27.6512 15.0653 -15.6537 GPRESSAVG: 5002000 -6.43807 10.847 28.3727 11.6735 25.1514 15.2685 27.4332 14.5332 -15.6894 TIMING: 5002000 CPU: 13032.4, 0.00256823/step Wall: 13032.4, 0.00256823/step, 3.56556 hours remaining, 214.148438 MB of memory in use. ENERGY: 5002000 621.7287 1757.8691 1748.1519 103.1027 -212463.5131 18241.4806 0.0000 0.0000 34188.2866 -155802.8936 296.4986 -189991.1801 -155708.1394 297.7197 -109.3515 -78.2033 561192.5050 1.0169 1.0080 PRESSURE: 5003000 -133.119 -133.704 3.68 -133.704 276.413 -31.2009 3.67989 -31.2018 -63.5752 GPRESSURE: 5003000 -136.377 -197.364 -47.1115 -126.144 264.002 7.40072 62.7365 -47.5042 41.8826 PRESSAVG: 5003000 -6.50041 37.5378 -4.24055 37.5377 3.6696 -18.5523 -4.24052 -18.5522 -11.598 GPRESSAVG: 5003000 -6.84471 37.6811 -4.74467 37.6373 3.89401 -18.711 -3.77812 -17.5485 -11.3775 TIMING: 5003000 CPU: 13034.9, 0.00256803/step Wall: 13034.9, 0.00256803/step, 3.56456 hours remaining, 214.148438 MB of memory in use. ENERGY: 5003000 624.0541 1729.2998 1751.1506 105.1913 -212783.6493 18348.2897 0.0000 0.0000 34447.1519 -155778.5119 298.7436 -190225.6638 -155685.6582 298.0961 26.5729 56.5026 561805.0982 -4.8096 -4.7761 PRESSURE: 5004000 -104.532 -67.2863 -143.471 -67.2873 -167.829 -42.9353 -143.471 -42.9349 -120.983 GPRESSURE: 5004000 -40.3125 -20.9135 -168.281 -66.2667 -170.815 -86.7108 -108.773 -44.2328 -79.5394 PRESSAVG: 5004000 -21.003 7.84606 14.8859 7.84603 32.9284 -11.0073 14.8859 -11.0073 12.801 GPRESSAVG: 5004000 -20.6423 7.6969 15.2435 7.76946 32.5472 -10.834 14.541 -11.1639 12.9189 TIMING: 5004000 CPU: 13037.5, 0.00256478/step Wall: 13037.5, 0.00256478/step, 3.55935 hours remaining, 214.148438 MB of memory in use. ENERGY: 5004000 611.8697 1812.5572 1767.8292 91.9847 -212591.8249 18215.9619 0.0000 0.0000 34680.0006 -155411.6216 300.7629 -190091.6221 -155326.7635 298.7106 -131.1146 -96.8889 562259.5186 8.2422 8.2746 LDB: ============= START OF LOAD BALANCING ============== 13041.5 LDB: ============== END OF LOAD BALANCING =============== 13041.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13041.5 LDB: ============= START OF LOAD BALANCING ============== 13041.8 LDB: Largest compute 5839 load 0.022574 is 18.9% of average load 0.119358 LDB: Average compute 0.001325 is 1.1% of average load 0.119358 LDB: TIME 13041.8 LOAD: AVG 0.119358 MAX 0.159681 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.426 MB LDB: TIME 13041.8 LOAD: AVG 0.119358 MAX 0.159681 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 13041.8 LOAD: AVG 0.119358 MAX 0.159681 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: ============== END OF LOAD BALANCING =============== 13041.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13041.8 WRITING COORDINATES TO DCD FILE MD.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: 5005000 93.1006 -144.003 -20.5746 -144.003 -41.0388 106.467 -20.5741 106.467 -99.4586 GPRESSURE: 5005000 90.0732 -40.4624 22.8731 -217.866 8.88433 121.103 -8.54444 100.427 -47.6964 PRESSAVG: 5005000 -22.3727 -5.48798 -20.8773 -5.48798 49.8659 29.1864 -20.8773 29.1864 -19.0236 GPRESSAVG: 5005000 -22.4539 -5.39956 -21.5913 -5.63381 49.9709 29.3615 -20.7005 28.6833 -19.0737 TIMING: 5005000 CPU: 13040.1, 0.00264958/step Wall: 13040.1, 0.00264958/step, 3.67629 hours remaining, 211.757812 MB of memory in use. ENERGY: 5005000 590.2897 1696.6056 1749.4221 100.4164 -212404.3178 18190.0811 0.0000 0.0000 34567.4855 -155510.0175 299.7872 -190077.5029 -155404.4057 299.2102 -15.7989 17.0871 562707.6283 2.8232 2.8144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5005000 PRESSURE: 5006000 36.1821 84.6282 80.6192 84.627 -40.7878 11.3199 80.6194 11.3192 -10.808 GPRESSURE: 5006000 53.7918 25.9198 39.5944 8.82606 3.10713 -74.6661 123.266 70.0736 47.4332 PRESSAVG: 5006000 26.2271 -6.91613 -9.57344 -6.91618 -7.41633 1.14624 -9.57347 1.14622 -12.5871 GPRESSAVG: 5006000 26.1947 -7.03493 -9.59591 -6.78522 -7.22627 0.72898 -9.64262 1.4979 -12.7773 TIMING: 5006000 CPU: 13042.7, 0.00257343/step Wall: 13042.7, 0.00257343/step, 3.56991 hours remaining, 211.757812 MB of memory in use. ENERGY: 5006000 596.2092 1741.5122 1722.5922 96.1001 -212622.7097 18379.3747 0.0000 0.0000 34648.7927 -155438.1288 300.4923 -190086.9215 -155347.2303 299.1900 -5.1379 34.7774 562340.8169 2.0746 2.0637 PRESSURE: 5007000 1.81102 -181.448 -68.1611 -181.448 -148.981 -145.608 -68.1613 -145.607 -122.491 GPRESSURE: 5007000 46.1735 -195.384 -98.5927 -198.836 -168.85 -159.976 -45.8191 -114.65 -51.9333 PRESSAVG: 5007000 -0.762362 33.7006 -5.18885 33.7006 -7.86255 -3.79242 -5.18884 -3.79244 4.35782 GPRESSAVG: 5007000 -0.893315 33.661 -5.53124 33.67 -8.34411 -3.42031 -4.99107 -3.59153 4.75205 TIMING: 5007000 CPU: 13045.3, 0.00258126/step Wall: 13045.3, 0.00258126/step, 3.58006 hours remaining, 211.757812 MB of memory in use. ENERGY: 5007000 589.5934 1777.1426 1749.9678 105.4482 -212255.5675 18167.6721 0.0000 0.0000 34373.6912 -155492.0524 298.1065 -189865.7436 -155403.5932 298.8716 -89.8868 -58.2032 562915.4598 -1.4224 -1.4951 PRESSURE: 5008000 206.025 20.2759 -8.85144 20.2754 1.56287 -29.5819 -8.85327 -29.5817 50.5191 GPRESSURE: 5008000 226.293 78.2828 -74.3749 -23.6817 2.67756 -37.4658 5.13373 -16.3512 119.572 PRESSAVG: 5008000 44.3012 20.7377 -24.5034 20.7377 -37.9461 8.31668 -24.5034 8.31667 -8.56943 GPRESSAVG: 5008000 44.2031 20.1722 -24.5907 20.8532 -37.8068 7.93561 -24.3561 8.50421 -8.55226 TIMING: 5008000 CPU: 13047.9, 0.00257579/step Wall: 13047.9, 0.00257579/step, 3.57177 hours remaining, 211.757812 MB of memory in use. ENERGY: 5008000 582.1197 1714.4001 1729.1029 105.2053 -212451.3638 18247.3389 0.0000 0.0000 34353.2435 -155719.9534 297.9291 -190073.1969 -155622.7327 298.3346 86.0357 116.1809 560677.2215 -0.7381 -0.7187 LDB: ============= START OF LOAD BALANCING ============== 13051.9 LDB: ============== END OF LOAD BALANCING =============== 13051.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13051.9 LDB: ============= START OF LOAD BALANCING ============== 13052.2 LDB: Largest compute 5839 load 0.022131 is 18.5% of average load 0.119319 LDB: Average compute 0.001317 is 1.1% of average load 0.119319 LDB: TIME 13052.2 LOAD: AVG 0.119319 MAX 0.158821 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.234 MB LDB: TIME 13052.2 LOAD: AVG 0.119319 MAX 0.158821 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: TIME 13052.2 LOAD: AVG 0.119319 MAX 0.158821 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13052.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13052.2 PRESSURE: 5009000 8.20412 -110.908 93.0047 -110.906 -218.675 26.1733 93.005 26.1731 -230.759 GPRESSURE: 5009000 25.0676 -66.4098 122.219 -132.813 -205.594 51.198 89.7663 80.6087 -170.076 PRESSAVG: 5009000 13.4803 28.9714 -0.0806667 28.9714 2.0939 3.71072 -0.080665 3.71076 -9.97032 GPRESSAVG: 5009000 13.7133 29.5984 0.102397 28.801 2.05221 4.07188 -0.477024 3.46352 -9.99916 TIMING: 5009000 CPU: 13050.5, 0.00259151/step Wall: 13050.5, 0.00259151/step, 3.59284 hours remaining, 212.027344 MB of memory in use. ENERGY: 5009000 593.4691 1802.2792 1728.0445 96.5382 -212005.0650 18178.2939 0.0000 0.0000 34597.6474 -155008.7928 300.0487 -189606.4402 -154908.2315 299.2384 -147.0765 -116.8675 563872.6264 1.8680 1.9221 WRITING COORDINATES TO DCD FILE MD.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: 5010000 44.4175 -28.3769 -130.869 -28.3763 -77.5053 200.934 -130.87 200.934 -197.131 GPRESSURE: 5010000 52.0162 -51.6235 -79.2683 0.657635 -51.5395 196.753 -169.269 218.272 -133.571 PRESSAVG: 5010000 -13.3445 14.3555 15.261 14.3554 -8.61437 23.9259 15.261 23.9259 24.6779 GPRESSAVG: 5010000 -13.3822 13.9583 15.6641 14.4873 -8.5765 23.7513 14.7857 24.3857 24.4864 TIMING: 5010000 CPU: 13053.1, 0.00261578/step Wall: 13053.1, 0.00261578/step, 3.62576 hours remaining, 212.226562 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: 5010000 584.1472 1804.6355 1749.2820 103.4515 -211934.5464 18037.6498 0.0000 0.0000 34548.7981 -155106.5822 299.6251 -189655.3804 -155018.1483 300.1856 -76.7396 -44.3649 561971.1684 0.9063 0.8426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5010000 PRESSURE: 5011000 -64.1998 138.503 -1.66301 138.503 -122.162 146.385 -1.66296 146.386 211.033 GPRESSURE: 5011000 -26.4083 124.193 13.7026 88.9954 -83.8355 76.2162 -69.4398 178.952 236.919 PRESSAVG: 5011000 24.4362 -19.6532 -23.7902 -19.6532 -37.2552 13.6985 -23.7902 13.6985 20.4147 GPRESSAVG: 5011000 24.428 -19.2637 -24.0268 -19.5857 -37.1723 13.9938 -23.3279 13.5041 20.497 TIMING: 5011000 CPU: 13055.6, 0.00256726/step Wall: 13055.6, 0.00256726/step, 3.55779 hours remaining, 212.226562 MB of memory in use. ENERGY: 5011000 647.3054 1798.8031 1743.5331 111.4793 -212618.1245 18395.7319 0.0000 0.0000 34525.5890 -155395.6827 299.4238 -189921.2717 -155301.8320 299.6751 8.2237 42.2251 561978.4743 2.5319 2.5842 PRESSURE: 5012000 -306.988 12.7989 -72.1044 12.7994 -97.6067 181.004 -72.1055 181.005 137.078 GPRESSURE: 5012000 -311.941 0.686302 -55.833 58.1889 -56.5733 159.145 -93.3732 146.037 201.856 PRESSAVG: 5012000 0.953928 -22.3275 10.1464 -22.3275 20.7393 0.572767 10.1464 0.572791 -4.68551 GPRESSAVG: 5012000 0.93169 -22.3334 10.5455 -22.2967 20.5068 0.842984 10.0899 0.341638 -4.44685 TIMING: 5012000 CPU: 13058.2, 0.00256532/step Wall: 13058.2, 0.00256532/step, 3.5544 hours remaining, 212.226562 MB of memory in use. ENERGY: 5012000 610.3534 1753.2526 1756.9986 99.6342 -212617.1134 18172.0255 0.0000 0.0000 34527.4871 -155697.3620 299.4403 -190224.8491 -155600.8026 298.6212 -89.1722 -55.5530 559854.2359 5.6692 5.6639 LDB: ============= START OF LOAD BALANCING ============== 13062.2 LDB: ============== END OF LOAD BALANCING =============== 13062.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13062.2 LDB: ============= START OF LOAD BALANCING ============== 13062.5 LDB: Largest compute 5840 load 0.024167 is 20.2% of average load 0.119440 LDB: Average compute 0.001316 is 1.1% of average load 0.119440 LDB: TIME 13062.5 LOAD: AVG 0.11944 MAX 0.159453 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.094 MB LDB: TIME 13062.5 LOAD: AVG 0.11944 MAX 0.159453 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.094 MB LDB: TIME 13062.5 LOAD: AVG 0.11944 MAX 0.159453 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13062.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13062.5 PRESSURE: 5013000 -122.971 137.218 225.581 137.217 139.98 95.1358 225.582 95.1331 -207.372 GPRESSURE: 5013000 -54.4903 139.495 184.158 93.1915 131.578 213.284 204.017 79.494 -174.819 PRESSAVG: 5013000 -11.3873 25.7167 32.7466 25.7167 26.5115 8.92212 32.7466 8.92208 -14.2891 GPRESSAVG: 5013000 -11.4583 26.2378 32.4011 25.4261 26.55 8.45093 32.7764 9.73427 -14.2117 TIMING: 5013000 CPU: 13060.8, 0.00257751/step Wall: 13060.8, 0.00257751/step, 3.57057 hours remaining, 214.468750 MB of memory in use. ENERGY: 5013000 625.6827 1773.2093 1714.2225 99.0006 -212308.4869 18218.9496 0.0000 0.0000 34397.1320 -155480.2902 298.3098 -189877.4222 -155386.0580 299.3403 -63.4542 -32.5771 559636.0184 0.2784 0.2933 PRESSURE: 5014000 -205.659 17.0995 219.01 17.0991 -117.852 -155.631 219.01 -155.63 65.92 GPRESSURE: 5014000 -165.218 -103.165 237.29 104.327 -119.578 -146.888 273.914 -210.711 120.647 PRESSAVG: 5014000 -31.0366 8.55791 -14.6279 8.55796 27.7791 -20.1849 -14.6279 -20.1849 -5.64712 GPRESSAVG: 5014000 -30.875 8.24128 -14.1677 8.56547 27.6206 -19.7181 -14.8136 -20.6641 -5.78931 TIMING: 5014000 CPU: 13063.3, 0.00256516/step Wall: 13063.3, 0.00256516/step, 3.55275 hours remaining, 214.667969 MB of memory in use. ENERGY: 5014000 582.6501 1764.5577 1752.7971 110.1699 -212362.5112 18072.6964 0.0000 0.0000 34670.6615 -155408.9784 300.6820 -190079.6400 -155309.8106 298.8406 -85.8639 -54.7164 561171.4003 -2.9682 -3.0146 PRESSURE: 5015000 171.484 -73.9732 -15.5135 -73.9731 61.6819 69.6428 -15.5151 69.6432 -112.563 GPRESSURE: 5015000 146.025 -0.996099 -57.6942 -88.3567 134.002 94.5367 -26.276 136.409 -48.6072 PRESSAVG: 5015000 -5.24624 -2.13827 23.5595 -2.13823 23.1453 5.20641 23.5594 5.20636 -7.3655 GPRESSAVG: 5015000 -5.85823 -1.71589 23.2569 -2.10046 23.3654 5.26087 23.5407 4.97934 -6.95962 TIMING: 5015000 CPU: 13065.9, 0.00256594/step Wall: 13065.9, 0.00256594/step, 3.55311 hours remaining, 214.667969 MB of memory in use. ENERGY: 5015000 603.2043 1782.0710 1764.5208 111.4436 -211933.1517 18076.3827 0.0000 0.0000 34750.2324 -154845.2970 301.3720 -189595.5294 -154748.5165 299.7425 40.2008 77.1400 561091.9653 3.5112 3.5158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5015000 WRITING COORDINATES TO DCD FILE MD.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 -488.158 -194.474 18.3127 -194.474 -312.211 21.6556 18.3139 21.6568 -17.4397 GPRESSURE: 5016000 -438.884 -176.681 66.5235 -126.159 -256.627 -24.6345 -49.9397 80.5567 -13.7242 PRESSAVG: 5016000 14.9893 -2.81374 16.9975 -2.81377 -7.70523 -6.45882 16.9975 -6.45877 -10.0959 GPRESSAVG: 5016000 15.4098 -3.01727 16.7223 -2.63911 -7.86525 -6.89718 17.4183 -6.4976 -10.2427 TIMING: 5016000 CPU: 13068.5, 0.00258661/step Wall: 13068.5, 0.00258661/step, 3.58102 hours remaining, 214.792969 MB of memory in use. ENERGY: 5016000 587.1363 1797.3652 1719.8976 111.4599 -211974.0089 17932.8044 0.0000 0.0000 34588.4294 -155236.9160 299.9688 -189825.3454 -155143.0791 299.9370 -272.6031 -236.4119 561454.3936 -0.9373 -0.8994 LDB: ============= START OF LOAD BALANCING ============== 13072.5 LDB: ============== END OF LOAD BALANCING =============== 13072.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13072.5 LDB: ============= START OF LOAD BALANCING ============== 13072.8 LDB: Largest compute 5840 load 0.022461 is 18.8% of average load 0.119384 LDB: Average compute 0.001313 is 1.1% of average load 0.119384 LDB: TIME 13072.8 LOAD: AVG 0.119384 MAX 0.160657 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.43 MB LDB: TIME 13072.8 LOAD: AVG 0.119384 MAX 0.160657 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.633 MB LDB: TIME 13072.8 LOAD: AVG 0.119384 MAX 0.160657 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.633 MB LDB: ============== END OF LOAD BALANCING =============== 13072.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13072.8 PRESSURE: 5017000 -134.16 50.736 -70.1442 50.7357 -125.485 95.9186 -70.1441 95.918 -126.403 GPRESSURE: 5017000 -125.004 21.5569 -130.664 81.6959 -83.7013 182.563 -32.74 60.8488 -79.1079 PRESSAVG: 5017000 -0.358032 0.392547 -20.7285 0.392529 19.8883 -15.0686 -20.7285 -15.0686 -18.6883 GPRESSAVG: 5017000 -0.0473443 0.225545 -20.3866 0.185974 19.7471 -15.2106 -21.2083 -15.3129 -18.6743 TIMING: 5017000 CPU: 13071.1, 0.00257003/step Wall: 13071.1, 0.00257003/step, 3.55735 hours remaining, 210.601562 MB of memory in use. ENERGY: 5017000 609.3442 1834.4619 1717.2434 98.6872 -211941.8372 18138.0757 0.0000 0.0000 34513.0039 -155031.0209 299.3147 -189544.0248 -154947.9324 299.7785 -128.6828 -95.9379 562607.9747 0.2806 0.3418 PRESSURE: 5018000 -325.715 111.773 128.857 111.775 -57.8023 80.6096 128.856 80.6085 23.8662 GPRESSURE: 5018000 -246.609 134.305 16.3165 125.452 -66.0912 88.0162 213.014 -2.72274 33.6138 PRESSAVG: 5018000 -21.688 19.8529 -6.69454 19.8529 10.0689 0.805215 -6.69458 0.805195 -6.13884 GPRESSAVG: 5018000 -21.9999 20.0544 -7.32023 20.1448 10.1382 0.86485 -6.37482 1.08975 -6.09867 TIMING: 5018000 CPU: 13073.6, 0.00255572/step Wall: 13073.6, 0.00255572/step, 3.53684 hours remaining, 210.804688 MB of memory in use. ENERGY: 5018000 601.3932 1800.6342 1727.3726 93.5196 -211797.3068 17994.5875 0.0000 0.0000 34325.7741 -155254.0258 297.6909 -189579.7999 -155161.4249 298.9092 -119.8838 -93.0289 561683.2606 -5.9193 -5.9868 PRESSURE: 5019000 -15.6597 -63.0227 -118.519 -63.0231 96.0906 97.6252 -118.518 97.6257 -114.426 GPRESSURE: 5019000 10.1788 2.92402 -145.641 -126.764 89.7155 46.0491 -74.4989 167.85 -37.021 PRESSAVG: 5019000 5.12266 6.34392 -5.2438 6.34396 8.70687 2.8192 -5.24379 2.81916 -3.79956 GPRESSAVG: 5019000 5.12288 6.21471 -5.01323 6.32267 8.89658 2.84496 -5.47419 2.59152 -3.6033 TIMING: 5019000 CPU: 13076.2, 0.00256067/step Wall: 13076.2, 0.00256067/step, 3.54297 hours remaining, 210.804688 MB of memory in use. ENERGY: 5019000 598.3687 1814.1650 1731.6067 82.1306 -212303.3335 18265.7776 0.0000 0.0000 34538.5948 -155272.6900 299.5366 -189811.2849 -155172.3301 299.1572 -11.3318 20.9578 561007.9573 3.3433 3.4721 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5020000 WRITING COORDINATES TO RESTART FILE AT STEP 5020000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5020000 114.335 -57.479 60.659 -57.479 53.1805 -42.3697 60.6585 -42.37 16.4759 GPRESSURE: 5020000 160.208 37.4443 -30.7557 -158.239 65.8509 -90.5469 112.034 -72.1914 38.1631 PRESSAVG: 5020000 25.8228 6.89389 4.36711 6.89388 -24.6992 -28.7906 4.36709 -28.7906 3.74659 GPRESSAVG: 5020000 25.899 6.91688 4.63331 7.16529 -24.9529 -29.0159 4.52885 -28.8167 3.78869 TIMING: 5020000 CPU: 13078.8, 0.00263504/step Wall: 13078.8, 0.00263504/step, 3.64514 hours remaining, 210.804688 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: 5020000 603.2962 1804.8961 1738.9494 106.8539 -212637.2113 18429.1211 0.0000 0.0000 34579.2167 -155374.8778 299.8889 -189954.0945 -155271.0000 299.7340 61.3303 88.0741 561561.3255 1.6234 1.5783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5020000 WRITING VELOCITIES TO RESTART FILE AT STEP 5020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13082.9 LDB: ============== END OF LOAD BALANCING =============== 13082.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13082.9 LDB: ============= START OF LOAD BALANCING ============== 13083.1 LDB: Largest compute 5840 load 0.022329 is 18.7% of average load 0.119416 LDB: Average compute 0.001311 is 1.1% of average load 0.119416 LDB: TIME 13083.1 LOAD: AVG 0.119416 MAX 0.161886 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.605 MB LDB: TIME 13083.1 LOAD: AVG 0.119416 MAX 0.161886 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.605 MB LDB: TIME 13083.1 LOAD: AVG 0.119416 MAX 0.161886 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13083.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13083.1 PRESSURE: 5021000 -18.5904 -164.21 65.3676 -164.209 -261.168 -66.5313 65.3664 -66.5295 -49.8826 GPRESSURE: 5021000 -29.1083 -150.205 123.072 -115.151 -247.085 -91.8854 1.81781 -43.8718 40.5515 PRESSAVG: 5021000 -61.305 11.3089 5.11165 11.3089 25.7538 -29.3877 5.11162 -29.3877 38.4321 GPRESSAVG: 5021000 -61.2815 11.0074 5.09522 11.0355 25.9626 -29.2766 5.21777 -28.8902 38.3841 TIMING: 5021000 CPU: 13081.4, 0.00259399/step Wall: 13081.4, 0.00259399/step, 3.58764 hours remaining, 211.824219 MB of memory in use. ENERGY: 5021000 609.6889 1821.9414 1747.7486 104.2066 -212304.2526 18237.3879 0.0000 0.0000 34577.8894 -155205.3899 299.8774 -189783.2793 -155108.0580 299.2037 -109.8802 -78.5473 562724.3240 0.9603 1.0217 PRESSURE: 5022000 -61.6599 -32.6447 -223.714 -32.6445 274.12 -98.5026 -223.713 -98.5026 175.621 GPRESSURE: 5022000 17.0283 -36.4214 -129.221 18.323 272.137 -62.0406 -208.695 -56.5349 199.585 PRESSAVG: 5022000 -5.64164 40.332 9.92776 40.332 5.82215 28.5705 9.92775 28.5706 11.9257 GPRESSAVG: 5022000 -5.68917 40.3304 9.9444 40.5639 5.94834 28.1713 9.70382 28.5503 11.8391 TIMING: 5022000 CPU: 13084, 0.0025605/step Wall: 13084, 0.0025605/step, 3.54061 hours remaining, 212.023438 MB of memory in use. ENERGY: 5022000 575.3457 1791.5316 1736.5393 108.2063 -212678.0562 18475.2264 0.0000 0.0000 34708.2909 -155282.9159 301.0083 -189991.2068 -155197.1559 299.9528 129.3602 162.9166 560039.4060 4.0354 4.0328 PRESSURE: 5023000 62.3901 52.2295 -85.518 52.2289 156.835 4.65043 -85.5192 4.65166 80.1393 GPRESSURE: 5023000 130.96 -1.79226 -62.654 96.7295 173.788 -48.228 -143.887 59.3195 86.5328 PRESSAVG: 5023000 -24.9914 13.7438 -8.16543 13.7438 -7.20035 -7.04548 -8.16541 -7.04549 34.8894 GPRESSAVG: 5023000 -24.428 13.8162 -8.25577 13.8025 -7.43789 -6.76799 -8.42693 -7.20001 34.6328 TIMING: 5023000 CPU: 13086.5, 0.00256832/step Wall: 13086.5, 0.00256832/step, 3.5507 hours remaining, 212.023438 MB of memory in use. ENERGY: 5023000 608.8650 1837.2100 1729.0277 102.3184 -212486.7870 18527.7038 0.0000 0.0000 34348.0853 -155333.5767 297.8844 -189681.6620 -155244.0036 299.5627 99.7881 130.4267 562395.1193 0.8992 0.9223 PRESSURE: 5024000 -123.285 -116.196 44.2217 -116.197 -114.326 65.7416 44.2211 65.7405 -139.766 GPRESSURE: 5024000 -57.2997 -51.2938 67.4448 -181.289 -69.9366 94.0833 86.9095 160.62 -157.081 PRESSAVG: 5024000 -24.2256 -18.0289 11.4568 -18.0289 -13.2707 16.1673 11.4568 16.1672 25.7577 GPRESSAVG: 5024000 -24.7563 -17.8649 11.6236 -18.1409 -12.9567 16.2936 11.3979 16.4483 25.9521 TIMING: 5024000 CPU: 13089.1, 0.00256978/step Wall: 13089.1, 0.00256978/step, 3.55201 hours remaining, 212.023438 MB of memory in use. ENERGY: 5024000 602.1436 1825.1746 1757.4807 107.9909 -212052.1093 18065.3206 0.0000 0.0000 34534.1093 -155159.8896 299.4977 -189693.9990 -155068.3136 299.1195 -125.7922 -94.7723 562704.2586 -3.9129 -3.9203 LDB: ============= START OF LOAD BALANCING ============== 13093.1 LDB: ============== END OF LOAD BALANCING =============== 13093.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13093.2 LDB: ============= START OF LOAD BALANCING ============== 13093.4 LDB: Largest compute 5840 load 0.021050 is 17.6% of average load 0.119312 LDB: Average compute 0.001317 is 1.1% of average load 0.119312 LDB: TIME 13093.4 LOAD: AVG 0.119312 MAX 0.161157 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.883 MB LDB: TIME 13093.4 LOAD: AVG 0.119312 MAX 0.161157 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.953 MB LDB: TIME 13093.4 LOAD: AVG 0.119312 MAX 0.161157 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.953 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13093.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13093.4 PRESSURE: 5025000 403.358 159.124 -68.593 159.124 160.929 -121.926 -68.5927 -121.925 253.564 GPRESSURE: 5025000 384.686 63.9184 -35.0468 121.096 226.8 -125.433 -52.553 -123.095 296.924 PRESSAVG: 5025000 22.6025 5.76777 0.268444 5.76777 -11.0727 -1.4049 0.268438 -1.40487 -10.8784 GPRESSAVG: 5025000 22.5541 5.60162 0.0988085 5.74256 -11.24 -1.78083 0.769406 -1.35485 -10.7739 TIMING: 5025000 CPU: 13091.7, 0.00258394/step Wall: 13091.7, 0.00258394/step, 3.57086 hours remaining, 210.914062 MB of memory in use. ENERGY: 5025000 545.4611 1742.2489 1755.9152 102.9012 -212808.5038 18650.8878 0.0000 0.0000 34564.3455 -155446.7442 299.7599 -190011.0897 -155350.8292 299.1227 272.6171 302.8034 560519.1296 0.2171 0.1801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5025000 WRITING COORDINATES TO DCD FILE MD.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 -158.084 49.3169 8.68132 49.3174 -391.306 -143.86 8.68282 -143.862 20.676 GPRESSURE: 5026000 -111.816 18.3615 -29.2064 22.9174 -342.629 -67.4955 -18.6935 -149.542 33.0042 PRESSAVG: 5026000 5.62313 -9.19969 19.1857 -9.19973 -17.1798 -27.316 19.1856 -27.3161 20.6632 GPRESSAVG: 5026000 5.66382 -8.99881 18.9851 -9.55431 -17.0242 -27.0311 18.9412 -27.2387 20.3631 TIMING: 5026000 CPU: 13094.3, 0.00260259/step Wall: 13094.3, 0.00260259/step, 3.59591 hours remaining, 210.914062 MB of memory in use. ENERGY: 5026000 577.2626 1806.9634 1736.4015 95.8940 -212468.9026 18085.4236 0.0000 0.0000 34545.8034 -155621.1540 299.5991 -190166.9574 -155525.7626 298.6401 -176.2382 -140.4802 560967.8233 3.0355 3.0009 PRESSURE: 5027000 -303.854 -69.9466 -139.336 -69.9469 -122.548 -121.463 -139.336 -121.464 -233.201 GPRESSURE: 5027000 -313.749 -88.2147 -216.532 -61.254 -73.0592 -66.3547 -91.7492 -89.7638 -168.043 PRESSAVG: 5027000 15.2946 8.06809 9.46228 8.06807 -10.5625 -3.34466 9.46229 -3.34464 -0.745849 GPRESSAVG: 5027000 15.096 7.89513 9.63772 8.5166 -10.5416 -3.34416 9.43493 -3.95061 -0.625581 TIMING: 5027000 CPU: 13096.9, 0.00256707/step Wall: 13096.9, 0.00256707/step, 3.54612 hours remaining, 210.914062 MB of memory in use. ENERGY: 5027000 610.5590 1840.5611 1747.3073 102.2762 -212517.2463 18017.8683 0.0000 0.0000 34656.0448 -155542.6295 300.5552 -190198.6743 -155450.3761 298.9729 -219.8679 -184.9504 562370.7172 1.3287 1.3096 PRESSURE: 5028000 228.005 46.9084 87.3029 46.9085 -49.1446 -36.9695 87.3028 -36.9695 66.3964 GPRESSURE: 5028000 295.136 26.507 -8.03083 16.6019 -36.7817 -28.3017 108.857 1.19919 100.875 PRESSAVG: 5028000 -24.5604 26.2772 18.9593 26.2773 21.9396 -32.5806 18.9593 -32.5806 13.0977 GPRESSAVG: 5028000 -24.3692 25.8789 18.9351 26.2097 21.9362 -32.4997 19.1569 -32.1741 13.1914 TIMING: 5028000 CPU: 13099.4, 0.00256396/step Wall: 13099.4, 0.00256396/step, 3.54112 hours remaining, 210.914062 MB of memory in use. ENERGY: 5028000 559.1590 1762.2506 1727.6301 101.8435 -212883.8454 18475.9912 0.0000 0.0000 34478.7985 -155778.1725 299.0180 -190256.9710 -155679.6089 298.3139 81.7523 119.7433 560729.0915 3.4923 3.5861 LDB: ============= START OF LOAD BALANCING ============== 13103.5 LDB: ============== END OF LOAD BALANCING =============== 13103.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13103.5 LDB: ============= START OF LOAD BALANCING ============== 13103.7 LDB: Largest compute 5840 load 0.021530 is 18.0% of average load 0.119282 LDB: Average compute 0.001313 is 1.1% of average load 0.119282 LDB: TIME 13103.7 LOAD: AVG 0.119282 MAX 0.161991 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.664 MB LDB: TIME 13103.7 LOAD: AVG 0.119282 MAX 0.161991 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.664 MB LDB: TIME 13103.7 LOAD: AVG 0.119282 MAX 0.161991 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.664 MB LDB: ============== END OF LOAD BALANCING =============== 13103.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13103.7 PRESSURE: 5029000 -13.154 85.4417 -55.0976 85.4407 -30.274 -172.762 -55.0971 -172.762 -141.31 GPRESSURE: 5029000 88.8464 128.064 -89.5701 147.988 -106.287 -124.056 -131.925 -145.402 -45.1495 PRESSAVG: 5029000 22.3127 42.9625 9.59254 42.9625 4.66957 -12.1255 9.59253 -12.1255 -17.9615 GPRESSAVG: 5029000 22.2223 43.2962 9.54393 42.8103 4.87039 -12.5092 9.30851 -12.1503 -18.1152 TIMING: 5029000 CPU: 13102, 0.00257834/step Wall: 13102, 0.00257834/step, 3.56025 hours remaining, 213.101562 MB of memory in use. ENERGY: 5029000 597.7405 1748.9520 1777.3896 102.0541 -212136.7903 18068.4590 0.0000 0.0000 34364.1085 -155478.0865 298.0234 -189842.1950 -155391.5968 298.5205 -61.5794 -20.8633 560719.4537 3.0069 2.9925 WRITING COORDINATES TO DCD FILE MD.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: 5030000 273.202 -74.0648 -65.0538 -74.0645 157.214 -144.884 -65.0553 -144.885 -96.2563 GPRESSURE: 5030000 330.48 -13.3168 -19.8821 -17.1084 117.151 -148.736 -84.4063 -123.932 -8.49071 PRESSAVG: 5030000 17.0203 38.7708 -16.652 38.7708 -21.2278 2.52091 -16.652 2.52088 2.16131 GPRESSAVG: 5030000 17.0633 38.6851 -16.3208 38.6718 -21.3198 2.71483 -16.4758 2.52048 2.34183 TIMING: 5030000 CPU: 13104.6, 0.00258482/step Wall: 13104.6, 0.00258482/step, 3.56849 hours remaining, 213.171875 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: 5030000 585.4672 1735.1095 1730.8361 97.3403 -212698.7855 18460.9003 0.0000 0.0000 34499.5589 -155589.5732 299.1981 -190089.1321 -155495.0165 298.2944 111.3865 146.3802 561971.4018 -0.6820 -0.6382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5030000 PRESSURE: 5031000 17.7534 109.593 19.4973 109.592 -68.3119 -110.335 19.4964 -110.336 151.904 GPRESSURE: 5031000 126.655 98.175 95.3722 113.857 -57.8738 -38.5076 -68.9915 -190.144 149.477 PRESSAVG: 5031000 4.56811 9.95597 15.8502 9.95598 25.8227 -32.3578 15.8502 -32.3578 -24.7182 GPRESSAVG: 5031000 4.57434 10.2084 15.5908 9.84084 25.6772 -32.143 15.5173 -32.6006 -24.7678 TIMING: 5031000 CPU: 13107.2, 0.00256443/step Wall: 13107.2, 0.00256443/step, 3.53963 hours remaining, 213.171875 MB of memory in use. ENERGY: 5031000 619.9397 1760.5549 1726.3134 96.4607 -212793.7522 18468.2414 0.0000 0.0000 34704.2788 -155417.9633 300.9735 -190122.2421 -155327.6243 298.7601 33.7817 72.7526 561848.8552 1.8909 1.8279 PRESSURE: 5032000 -114.582 36.2018 32.9931 36.2016 -247.49 -26.5266 32.9932 -26.5269 -35.9048 GPRESSURE: 5032000 -78.8379 20.6521 27.4313 81.4867 -224.164 -56.7874 -63.5399 16.5658 11.7229 PRESSAVG: 5032000 -8.06463 -1.42396 -1.3806 -1.42395 31.0483 -46.8914 -1.38062 -46.8914 1.04265 GPRESSAVG: 5032000 -7.80756 -1.64181 -1.31946 -1.08606 30.9619 -47.165 -0.984758 -46.6572 1.07497 TIMING: 5032000 CPU: 13109.7, 0.00255305/step Wall: 13109.7, 0.00255305/step, 3.5232 hours remaining, 213.171875 MB of memory in use. ENERGY: 5032000 619.2485 1766.6506 1738.7701 101.9447 -211695.5537 17862.6891 0.0000 0.0000 34267.2354 -155339.0153 297.1832 -189606.2506 -155247.1544 299.7772 -132.6589 -97.0930 560983.4095 8.0088 8.0764 LDB: ============= START OF LOAD BALANCING ============== 13113.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13113.7 LDB: =============== DONE WITH MIGRATION ================ 13113.7 LDB: ============= START OF LOAD BALANCING ============== 13114 LDB: Largest compute 5840 load 0.021321 is 17.9% of average load 0.119421 LDB: Average compute 0.001312 is 1.1% of average load 0.119421 LDB: TIME 13114 LOAD: AVG 0.119421 MAX 0.158506 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.656 MB LDB: TIME 13114 LOAD: AVG 0.119421 MAX 0.158506 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.855 MB LDB: TIME 13114 LOAD: AVG 0.119421 MAX 0.158506 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.855 MB LDB: ============== END OF LOAD BALANCING =============== 13114 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13114 PRESSURE: 5033000 -148.955 62.4587 4.42269 62.4579 223.327 -115.3 4.42283 -115.3 -338.358 GPRESSURE: 5033000 -112.826 105.302 -28.8425 116.252 207.363 -197.86 69.8543 -67.3697 -262.889 PRESSAVG: 5033000 6.0733 -9.64934 17.1584 -9.64935 -3.01759 -38.6675 17.1584 -38.6675 0.923188 GPRESSAVG: 5033000 5.86871 -9.91912 16.7166 -10.112 -2.85638 -38.7473 16.786 -38.902 1.03403 TIMING: 5033000 CPU: 13112.3, 0.00256861/step Wall: 13112.3, 0.00256861/step, 3.54397 hours remaining, 212.199219 MB of memory in use. ENERGY: 5033000 584.4407 1726.2747 1753.4034 102.4927 -211794.1844 17936.7139 0.0000 0.0000 34501.3003 -155189.5587 299.2132 -189690.8590 -155092.2623 299.3029 -87.9955 -56.1171 561832.8692 1.3263 1.3488 PRESSURE: 5034000 148.909 208.137 -81.0214 208.138 143.151 -69.19 -81.0212 -69.1902 93.402 GPRESSURE: 5034000 117.919 277.297 -161.357 179.324 172.69 -78.4359 -35.2507 -60.9483 193.935 PRESSAVG: 5034000 28.4791 9.1942 15.2031 9.19419 -12.0207 -28.5343 15.2031 -28.5344 -19.1264 GPRESSAVG: 5034000 28.6187 8.89117 14.6746 9.29576 -12.1496 -28.3049 15.6162 -28.3185 -19.2569 TIMING: 5034000 CPU: 13114.8, 0.00255155/step Wall: 13114.8, 0.00255155/step, 3.51972 hours remaining, 212.402344 MB of memory in use. ENERGY: 5034000 572.2359 1755.2247 1750.6633 107.0494 -212606.2266 18437.9569 0.0000 0.0000 34420.5755 -155562.5209 298.5131 -189983.0964 -155462.6001 299.7434 128.4875 161.5149 561647.9543 -0.8893 -0.9293 PRESSURE: 5035000 -94.9923 -27.8336 -59.8351 -27.8327 60.1314 59.6904 -59.8349 59.6922 21.1917 GPRESSURE: 5035000 -92.7333 -14.885 -81.8483 3.41332 97.1742 78.8783 -24.8521 39.4046 72.5769 PRESSAVG: 5035000 -0.0695644 -10.7218 -28.5338 -10.7218 36.3069 1.49011 -28.5338 1.49008 -18.0503 GPRESSAVG: 5035000 -0.330886 -10.6985 -27.8797 -10.5821 36.3877 1.48924 -28.7027 1.62286 -17.9875 TIMING: 5035000 CPU: 13117.4, 0.00256214/step Wall: 13117.4, 0.00256214/step, 3.53362 hours remaining, 212.402344 MB of memory in use. ENERGY: 5035000 613.4564 1761.5976 1723.1388 98.9241 -212322.9299 18112.5601 0.0000 0.0000 34461.0443 -155552.2087 298.8640 -190013.2530 -155453.3928 298.9302 -4.5564 25.6726 560127.8207 6.0624 6.0231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5035000 WRITING COORDINATES TO DCD FILE MD.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 -20.7961 0.518037 77.6079 0.518269 -193.165 11.2929 77.6081 11.2923 -440.931 GPRESSURE: 5036000 10.9756 -18.6386 36.0317 53.2538 -180.062 -12.3821 129.065 -35.4401 -397.658 PRESSAVG: 5036000 -28.2835 -22.1134 10.389 -22.1134 26.8323 -23.0144 10.389 -23.0144 9.08677 GPRESSAVG: 5036000 -28.3386 -21.3067 10.4465 -23.1158 26.5958 -23.1644 10.0661 -23.1812 9.17926 TIMING: 5036000 CPU: 13120.1, 0.00265801/step Wall: 13120.1, 0.00265801/step, 3.6651 hours remaining, 212.402344 MB of memory in use. ENERGY: 5036000 616.3160 1801.8750 1724.2088 104.4652 -212220.0982 18016.1956 0.0000 0.0000 34495.7323 -155461.3051 299.1649 -189957.0374 -155365.8912 299.0152 -218.2976 -188.9148 562002.2353 2.5452 2.4788 LDB: ============= START OF LOAD BALANCING ============== 13124.1 LDB: ============== END OF LOAD BALANCING =============== 13124.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13124.1 LDB: ============= START OF LOAD BALANCING ============== 13124.3 LDB: Largest compute 5840 load 0.022547 is 18.9% of average load 0.119416 LDB: Average compute 0.001324 is 1.1% of average load 0.119416 LDB: TIME 13124.3 LOAD: AVG 0.119416 MAX 0.157589 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 13124.3 LOAD: AVG 0.119416 MAX 0.157589 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: TIME 13124.3 LOAD: AVG 0.119416 MAX 0.157589 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: ============== END OF LOAD BALANCING =============== 13124.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13124.4 PRESSURE: 5037000 -30.5994 136.81 -86.7214 136.811 115.216 -23.3907 -86.7222 -23.3921 45.2814 GPRESSURE: 5037000 -14.4545 85.7413 -110.361 81.1169 83.2425 7.20992 -65.2519 -70.6105 155.367 PRESSAVG: 5037000 -24.0938 -6.40771 3.93551 -6.40771 25.7053 -13.9732 3.93547 -13.9732 4.52861 GPRESSAVG: 5037000 -24.2333 -7.19497 3.75832 -5.32143 25.7503 -13.2808 3.8599 -13.9852 4.55558 TIMING: 5037000 CPU: 13122.6, 0.0025768/step Wall: 13122.6, 0.0025768/step, 3.5524 hours remaining, 211.062500 MB of memory in use. ENERGY: 5037000 594.7565 1792.8895 1727.5895 97.4668 -213038.2859 18371.0701 0.0000 0.0000 34401.5001 -156053.0134 298.3476 -190454.5135 -155951.7519 298.0551 43.2995 74.7184 559136.3925 2.0467 2.0242 PRESSURE: 5038000 121.179 -104.462 -11.7017 -104.462 -84.3593 11.4683 -11.701 11.4669 -16.9276 GPRESSURE: 5038000 139.817 -21.9649 36.4363 -131.295 0.951812 47.837 -43.9107 -18.4481 -25.8703 PRESSAVG: 5038000 8.81635 9.25775 1.25184 9.25778 -8.64125 2.00918 1.25185 2.00914 7.48921 GPRESSAVG: 5038000 8.76438 9.65881 1.10771 8.83851 -8.70528 1.69804 1.11781 1.88826 7.39006 TIMING: 5038000 CPU: 13125.2, 0.0025596/step Wall: 13125.2, 0.0025596/step, 3.52799 hours remaining, 211.062500 MB of memory in use. ENERGY: 5038000 616.0112 1802.3746 1773.5817 105.0982 -212739.6083 18387.2053 0.0000 0.0000 34523.3779 -155531.9594 299.4046 -190055.3373 -155439.6675 298.8836 6.6307 38.2995 561704.1180 2.5548 2.4831 PRESSURE: 5039000 -58.8796 -9.64154 -169.977 -9.64105 -182.692 -21.9603 -169.978 -21.9587 -323.505 GPRESSURE: 5039000 -42.5369 22.2339 -157.566 28.8672 -123.908 8.63379 -216.992 -26.1446 -305.814 PRESSAVG: 5039000 -1.74832 -12.873 1.13751 -12.873 26.0827 10.4523 1.13754 10.4523 -33.8247 GPRESSAVG: 5039000 -1.49613 -12.6227 1.30402 -12.7684 25.9384 10.7204 1.38022 10.5833 -33.6914 TIMING: 5039000 CPU: 13127.8, 0.00256896/step Wall: 13127.8, 0.00256896/step, 3.54017 hours remaining, 211.062500 MB of memory in use. ENERGY: 5039000 596.2423 1818.6423 1740.0981 100.3284 -212300.7175 18053.3148 0.0000 0.0000 34548.4471 -155443.6446 299.6220 -189992.0917 -155356.9610 299.2637 -188.3588 -157.4198 563034.6085 -3.1635 -3.0830 PRESSURE: 5040000 60.7654 -55.3113 22.2711 -55.3119 56.7074 -41.5559 22.2713 -41.5561 -44.0646 GPRESSURE: 5040000 79.6415 -46.9178 -6.37422 -89.1795 83.6787 27.1929 118.642 -20.1102 -6.87012 PRESSAVG: 5040000 4.30263 11.4605 5.19578 11.4604 42.1446 26.1731 5.19581 26.1731 -40.5295 GPRESSAVG: 5040000 4.3759 11.5493 4.87887 11.6317 41.9088 25.8345 4.88797 26.404 -40.4482 TIMING: 5040000 CPU: 13130.3, 0.00257117/step Wall: 13130.3, 0.00257117/step, 3.54251 hours remaining, 211.062500 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: 5040000 583.5660 1772.2291 1738.8239 106.0919 -212584.5425 18316.4879 0.0000 0.0000 34416.1830 -155651.1606 298.4750 -190067.3436 -155561.3236 298.4900 24.4694 52.1500 561200.8916 1.9726 1.9455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5040000 WRITING COORDINATES TO DCD FILE MD.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 ============== 13134.4 LDB: ============== END OF LOAD BALANCING =============== 13134.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13134.4 LDB: ============= START OF LOAD BALANCING ============== 13134.6 LDB: Largest compute 5840 load 0.023238 is 19.5% of average load 0.119280 LDB: Average compute 0.001329 is 1.1% of average load 0.119280 LDB: TIME 13134.6 LOAD: AVG 0.11928 MAX 0.158237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.605 MB LDB: TIME 13134.6 LOAD: AVG 0.11928 MAX 0.158237 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.684 MB LDB: TIME 13134.6 LOAD: AVG 0.11928 MAX 0.158237 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.684 MB LDB: ============== END OF LOAD BALANCING =============== 13134.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13134.7 PRESSURE: 5041000 -262.977 -9.32844 -138.778 -9.32843 -133.737 35.5345 -138.778 35.5342 -160.259 GPRESSURE: 5041000 -229.612 15.2432 -114.812 62.3038 -164.584 88.0989 -84.654 75.2046 -66.1387 PRESSAVG: 5041000 0.767225 13.1126 -0.944014 13.1126 -17.2835 15.9107 -0.944016 15.9107 23.9597 GPRESSAVG: 5041000 0.713621 13.0216 -0.310611 12.9813 -17.1604 15.4871 -0.599494 15.9984 24.0116 TIMING: 5041000 CPU: 13132.9, 0.00259921/step Wall: 13132.9, 0.00259921/step, 3.58041 hours remaining, 212.406250 MB of memory in use. ENERGY: 5041000 589.9809 1783.7117 1734.0761 94.7065 -212249.2082 18111.4195 0.0000 0.0000 34540.3353 -155394.9783 299.5517 -189935.3135 -155302.8548 298.4330 -185.6576 -153.4449 562711.0440 2.4812 2.5216 PRESSURE: 5042000 -107.321 -19.9595 -67.7571 -19.9601 -413.845 35.1631 -67.7581 35.1632 19.16 GPRESSURE: 5042000 -116.71 -44.8296 -74.0187 16.5667 -330.271 75.7016 -22.1004 -54.407 40.8918 PRESSAVG: 5042000 -14.7196 -14.2104 -21.5242 -14.2104 6.65277 15.432 -21.5242 15.432 5.13607 GPRESSAVG: 5042000 -14.9335 -14.2756 -21.8912 -14.4444 6.87935 16.2475 -21.541 15.2118 5.2544 TIMING: 5042000 CPU: 13135.5, 0.00255956/step Wall: 13135.5, 0.00255956/step, 3.52508 hours remaining, 212.406250 MB of memory in use. ENERGY: 5042000 603.1965 1829.9776 1734.6260 103.3989 -212051.4067 18042.5892 0.0000 0.0000 34493.6837 -155243.9349 299.1471 -189737.6185 -155146.6522 299.9586 -167.3353 -135.3628 561025.0213 -0.9769 -0.9332 PRESSURE: 5043000 -143.524 209.831 -107.939 209.83 -112.735 -66.6499 -107.939 -66.6493 -207.211 GPRESSURE: 5043000 -139.53 111.751 -186.824 171.405 -84.9017 -32.4949 -145.685 39.0287 -135.133 PRESSAVG: 5043000 -0.625571 -27.0066 -10.2747 -27.0066 -7.87555 -18.7569 -10.2747 -18.7569 4.02203 GPRESSAVG: 5043000 -0.235254 -27.2751 -10.0136 -26.6023 -7.80201 -18.9549 -10.4249 -18.311 3.70841 TIMING: 5043000 CPU: 13138.1, 0.00256843/step Wall: 13138.1, 0.00256843/step, 3.53658 hours remaining, 212.406250 MB of memory in use. ENERGY: 5043000 607.4264 1782.9333 1751.0751 95.5919 -212299.4866 18137.7842 0.0000 0.0000 34389.2310 -155535.4447 298.2412 -189924.6757 -155440.4961 299.4830 -154.4902 -119.8551 563451.7640 -1.4930 -1.4430 PRESSURE: 5044000 -43.2391 94.2099 -24.5773 94.2104 79.8683 59.2058 -24.5774 59.2067 182.355 GPRESSURE: 5044000 -17.5885 146.084 -28.0261 117.859 96.6614 -28.3145 -22.578 102.024 245.073 PRESSAVG: 5044000 -41.4638 20.3178 -0.420241 20.3178 20.613 11.8907 -0.420267 11.8907 29.1611 GPRESSAVG: 5044000 -41.6607 19.9492 -0.638526 20.4291 20.6269 12.2715 -0.484721 11.5136 29.3333 TIMING: 5044000 CPU: 13140.6, 0.00256853/step Wall: 13140.6, 0.00256853/step, 3.53601 hours remaining, 212.406250 MB of memory in use. ENERGY: 5044000 599.3240 1723.6733 1737.7030 99.4810 -212685.4270 18453.6088 0.0000 0.0000 34323.3788 -155748.2581 297.6701 -190071.6369 -155659.4148 297.8258 72.9949 108.0488 560048.7848 2.7701 2.7665 LDB: ============= START OF LOAD BALANCING ============== 13144.7 LDB: ============== END OF LOAD BALANCING =============== 13144.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13144.7 LDB: ============= START OF LOAD BALANCING ============== 13144.9 LDB: Largest compute 5840 load 0.022985 is 19.3% of average load 0.119358 LDB: Average compute 0.001323 is 1.1% of average load 0.119358 LDB: TIME 13144.9 LOAD: AVG 0.119358 MAX 0.160085 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.566 MB LDB: TIME 13144.9 LOAD: AVG 0.119358 MAX 0.160085 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: TIME 13144.9 LOAD: AVG 0.119358 MAX 0.160085 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.77 MB LDB: ============== END OF LOAD BALANCING =============== 13144.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13144.9 WRITING COORDINATES TO DCD FILE MD.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: 5045000 -385.814 -94.3771 -92.5406 -94.376 -196.8 -33.5003 -92.5406 -33.4995 -89.6429 GPRESSURE: 5045000 -388.109 -159.75 -26.3328 -17.5883 -158.236 -32.4608 -86.2602 -59.6883 -21.9234 PRESSAVG: 5045000 -16.0263 2.6555 -11.1398 2.65551 2.06644 -29.4042 -11.1398 -29.4042 12.9337 GPRESSAVG: 5045000 -16.3261 2.93724 -11.1995 2.31161 2.13114 -29.5014 -11.2252 -29.188 13.0404 TIMING: 5045000 CPU: 13143.2, 0.00259624/step Wall: 13143.2, 0.00259624/step, 3.57344 hours remaining, 212.343750 MB of memory in use. ENERGY: 5045000 581.9477 1768.9482 1745.6823 93.7781 -211773.3925 17732.0465 0.0000 0.0000 34303.7602 -155547.2296 297.5000 -189850.9898 -155450.9968 298.3593 -224.0857 -189.4228 560653.1495 -0.3421 -0.3848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5045000 PRESSURE: 5046000 27.3295 39.2839 131.701 39.2833 -193.12 -46.4395 131.701 -46.4396 -163.661 GPRESSURE: 5046000 42.3416 75.9648 116.825 86.1383 -162.654 -93.3395 94.4799 -71.5473 -135.988 PRESSAVG: 5046000 -19.3977 9.59274 -25.3357 9.59273 -50.9801 -15.1531 -25.3358 -15.1531 64.4247 GPRESSAVG: 5046000 -19.2003 9.37448 -25.3655 10.0476 -51.2379 -14.9646 -25.4953 -15.3399 64.4011 TIMING: 5046000 CPU: 13145.8, 0.00257491/step Wall: 13145.8, 0.00257491/step, 3.54336 hours remaining, 212.343750 MB of memory in use. ENERGY: 5046000 579.6136 1772.1771 1767.8390 116.7139 -212178.5642 18133.2442 0.0000 0.0000 34458.4514 -155350.5250 298.8416 -189808.9764 -155258.7997 298.2856 -109.8170 -85.4334 562541.4444 -1.9844 -2.0124 PRESSURE: 5047000 -323.061 -36.7062 -161.159 -36.7055 80.4327 -213.543 -161.159 -213.544 67.3378 GPRESSURE: 5047000 -223.107 -103.91 -246.834 -49.022 100.663 -282.997 -111.737 -128.968 52.2155 PRESSAVG: 5047000 -19.0331 -16.9926 -13.8015 -16.9926 19.1404 -24.5684 -13.8014 -24.5683 19.8701 GPRESSAVG: 5047000 -18.7999 -17.296 -13.5881 -17.2663 19.3748 -24.9187 -13.4747 -24.3373 19.6805 TIMING: 5047000 CPU: 13148.4, 0.0025575/step Wall: 13148.4, 0.0025575/step, 3.51869 hours remaining, 212.343750 MB of memory in use. ENERGY: 5047000 616.2294 1745.4488 1725.5416 99.6283 -212073.2554 18163.4566 0.0000 0.0000 34492.0167 -155230.9340 299.1327 -189722.9507 -155139.3674 299.5633 -58.4303 -23.4098 561897.4274 6.6592 6.7518 PRESSURE: 5048000 131.717 45.6143 -4.78738 45.6146 53.392 -96.1183 -4.78592 -96.1184 12.5452 GPRESSURE: 5048000 201.835 -63.3457 -44.836 -44.9037 86.5928 -131.901 -27.7759 -84.8205 14.6622 PRESSAVG: 5048000 27.6833 8.36015 -17.9938 8.36011 -12.4427 -15.7608 -17.9938 -15.7609 1.23189 GPRESSAVG: 5048000 27.4439 8.03569 -18.212 8.60134 -12.2089 -15.5579 -17.9915 -15.8847 1.18899 TIMING: 5048000 CPU: 13150.9, 0.0025584/step Wall: 13150.9, 0.0025584/step, 3.51922 hours remaining, 212.343750 MB of memory in use. ENERGY: 5048000 594.6377 1756.3153 1737.1979 93.8662 -212615.6202 18357.5353 0.0000 0.0000 34836.2857 -155239.7821 302.1183 -190076.0678 -155145.1856 299.3573 65.8847 101.0301 561735.7152 5.4908 5.4746 LDB: ============= START OF LOAD BALANCING ============== 13154.9 LDB: ============== END OF LOAD BALANCING =============== 13154.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13154.9 LDB: ============= START OF LOAD BALANCING ============== 13155.2 LDB: Largest compute 5840 load 0.025016 is 21.0% of average load 0.119323 LDB: Average compute 0.001322 is 1.1% of average load 0.119323 LDB: TIME 13155.2 LOAD: AVG 0.119323 MAX 0.159473 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.293 MB LDB: TIME 13155.2 LOAD: AVG 0.119323 MAX 0.159473 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.293 MB LDB: TIME 13155.2 LOAD: AVG 0.119323 MAX 0.159473 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.293 MB LDB: ============== END OF LOAD BALANCING =============== 13155.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13155.2 PRESSURE: 5049000 -95.9293 146.973 -11.2555 146.972 -224.459 -22.9638 -11.2557 -22.9634 20.7261 GPRESSURE: 5049000 -64.8615 220.348 96.5216 15.9511 -126.329 -1.37124 -51.2265 -3.00837 -8.10621 PRESSAVG: 5049000 -26.6911 -17.6742 12.845 -17.6742 7.33831 -4.50907 12.845 -4.50908 20.0393 GPRESSAVG: 5049000 -26.6541 -17.3221 13.5636 -17.8773 7.38213 -4.81501 12.7177 -4.62694 20.1339 TIMING: 5049000 CPU: 13153.5, 0.00257539/step Wall: 13153.5, 0.00257539/step, 3.54187 hours remaining, 212.027344 MB of memory in use. ENERGY: 5049000 609.7946 1794.9252 1709.6698 105.8634 -212201.1937 18241.7505 0.0000 0.0000 34572.6400 -155166.5503 299.8319 -189739.1903 -155072.4010 300.2651 -99.8875 -66.4324 564638.8883 0.2288 0.2873 PRESSURE: 5050000 -165.116 169.241 234.603 169.241 -150.174 53.4459 234.604 53.4454 6.32648 GPRESSURE: 5050000 -147.184 245.925 228.894 76.3297 -80.1386 -17.3213 320.665 34.7049 19.9371 PRESSAVG: 5050000 26.2043 -19.7875 21.5404 -19.7875 -1.40643 -3.55342 21.5404 -3.55341 -20.5382 GPRESSAVG: 5050000 26.3588 -19.639 21.5845 -19.763 -1.59693 -3.20551 22.0202 -3.7367 -20.6752 TIMING: 5050000 CPU: 13156, 0.00256202/step Wall: 13156, 0.00256202/step, 3.52278 hours remaining, 212.226562 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: 5050000 590.9498 1748.5289 1706.6192 112.1160 -212207.5103 18039.0674 0.0000 0.0000 34467.8792 -155542.3497 298.9233 -190010.2289 -155453.4727 299.4018 -102.9878 -69.1284 561467.5779 1.4199 1.3622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5050000 WRITING COORDINATES TO DCD FILE MD.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 8.73211 131.461 -62.3922 131.46 -101.34 -7.30397 -62.3933 -7.30308 -78.4941 GPRESSURE: 5051000 -35.1757 197.167 -89.5883 80.793 -32.1996 10.0784 -58.8729 47.1948 -10.5642 PRESSAVG: 5051000 7.51487 26.8084 10.216 26.8084 9.05341 20.6573 10.2159 20.6573 -8.22249 GPRESSAVG: 5051000 7.36752 26.6229 9.93539 26.8166 9.16989 20.1614 9.71288 21.1831 -8.36564 TIMING: 5051000 CPU: 13158.7, 0.00266977/step Wall: 13158.7, 0.00266977/step, 3.6702 hours remaining, 212.351562 MB of memory in use. ENERGY: 5051000 613.7568 1717.0990 1723.4684 95.6375 -212202.5709 18189.4231 0.0000 0.0000 34196.5414 -155666.6447 296.5701 -189863.1861 -155567.6259 298.4860 -57.0338 -25.9798 562037.0518 2.7819 2.7239 PRESSURE: 5052000 -250.219 2.78156 -86.8074 2.78149 -351.352 24.8025 -86.8067 24.8022 -218.624 GPRESSURE: 5052000 -275.066 -106.048 -1.47189 33.6724 -234.664 57.1384 -121.508 -17.6519 -210.549 PRESSAVG: 5052000 19.2978 23.2406 -0.972429 23.2406 -27.6998 -5.44121 -0.972435 -5.44124 0.0584197 GPRESSAVG: 5052000 18.9832 23.1528 -0.528981 23.2525 -27.3981 -5.42981 -1.18808 -6.09901 0.0454835 TIMING: 5052000 CPU: 13161.3, 0.00255923/step Wall: 13161.3, 0.00255923/step, 3.51752 hours remaining, 212.351562 MB of memory in use. ENERGY: 5052000 608.9227 1734.5445 1749.3156 96.4329 -211503.1748 17668.6027 0.0000 0.0000 34299.4199 -155345.9364 297.4624 -189645.3563 -155256.9626 298.6969 -273.3984 -240.0933 562489.0003 -2.7812 -2.7898 LDB: ============= START OF LOAD BALANCING ============== 13165.3 LDB: ============== END OF LOAD BALANCING =============== 13165.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13165.3 LDB: ============= START OF LOAD BALANCING ============== 13165.6 LDB: Largest compute 5840 load 0.024923 is 20.9% of average load 0.119268 LDB: Average compute 0.001324 is 1.1% of average load 0.119268 LDB: TIME 13165.6 LOAD: AVG 0.119268 MAX 0.160487 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.57 MB LDB: TIME 13165.6 LOAD: AVG 0.119268 MAX 0.160487 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: TIME 13165.6 LOAD: AVG 0.119268 MAX 0.160487 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: ============== END OF LOAD BALANCING =============== 13165.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13165.6 PRESSURE: 5053000 269.291 13.2083 11.703 13.2093 27.56 59.6923 11.7029 59.6928 222.018 GPRESSURE: 5053000 300.74 63.3392 52.4179 87.1635 101.426 41.9148 -67.6839 -53.9902 212.023 PRESSAVG: 5053000 -9.83045 20.1325 -11.0389 20.1325 10.9481 9.96267 -11.0389 9.96268 -5.5158 GPRESSAVG: 5053000 -9.64939 20.2888 -10.9935 20.1179 10.9777 10.172 -10.6692 10.2428 -5.68154 TIMING: 5053000 CPU: 13163.8, 0.00256478/step Wall: 13163.8, 0.00256478/step, 3.52443 hours remaining, 210.546875 MB of memory in use. ENERGY: 5053000 595.6501 1812.5194 1749.7821 107.7604 -212722.0938 18543.3116 0.0000 0.0000 34466.3396 -155446.7305 298.9100 -189913.0701 -155351.0301 298.7988 172.9564 204.7295 560401.3542 -1.4660 -1.4511 PRESSURE: 5054000 -63.1813 -45.0044 223.382 -45.005 -51.3444 -90.8131 223.383 -90.8118 159.501 GPRESSURE: 5054000 -40.7091 -10.6728 144.511 -61.5326 -11.5241 -123.113 319.008 -68.1456 186.032 PRESSAVG: 5054000 4.46624 -2.86038 1.58211 -2.86036 -26.2782 -4.56471 1.58212 -4.56469 25.537 GPRESSAVG: 5054000 4.46008 -2.91163 1.32107 -2.74651 -26.1274 -4.80076 1.96976 -4.40819 25.4311 TIMING: 5054000 CPU: 13166.4, 0.00255853/step Wall: 13166.4, 0.00255853/step, 3.51514 hours remaining, 210.546875 MB of memory in use. ENERGY: 5054000 583.6690 1837.6593 1745.4039 101.4927 -212827.7147 18454.9810 0.0000 0.0000 34518.4990 -155586.0099 299.3623 -190104.5089 -155493.0491 298.5457 14.9917 44.5996 562403.8002 1.2417 1.2546 PRESSURE: 5055000 -95.6506 -138.575 -92.0856 -138.577 9.55146 67.9644 -92.0845 67.9649 17.6064 GPRESSURE: 5055000 -138.444 -44.9369 -7.05977 -182.091 101.424 70.4792 -145.469 92.7508 61.1508 PRESSAVG: 5055000 -37.8275 20.0978 0.0761403 20.0979 28.9254 -14.9503 0.0761257 -14.9503 4.57338 GPRESSAVG: 5055000 -37.9751 19.9502 -0.231866 20.2158 28.6319 -14.7215 -0.371248 -15.1386 4.84232 TIMING: 5055000 CPU: 13169, 0.00256592/step Wall: 13169, 0.00256592/step, 3.52457 hours remaining, 210.546875 MB of memory in use. ENERGY: 5055000 576.4837 1749.9810 1728.2955 102.1293 -212504.4589 18243.6433 0.0000 0.0000 34405.7683 -155698.1578 298.3847 -190103.9262 -155603.2083 297.9237 -22.8309 8.0434 561150.5760 -1.4429 -1.5003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5055000 WRITING COORDINATES TO DCD FILE MD.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 243.111 -18.1377 35.7626 -18.1371 -144.09 -74.9812 35.7632 -74.9825 229.138 GPRESSURE: 5056000 299.531 -15.5088 13.7083 -36.1013 -196.968 -132.467 147.658 -56.2182 318.386 PRESSAVG: 5056000 24.3867 1.22174 8.80335 1.22174 -17.2174 -22.3696 8.80336 -22.3695 -0.525247 GPRESSAVG: 5056000 24.4039 1.28823 8.90452 0.583348 -17.1787 -22.6907 8.64573 -22.166 -0.52395 TIMING: 5056000 CPU: 13171.6, 0.00266078/step Wall: 13171.6, 0.00266078/step, 3.65414 hours remaining, 210.546875 MB of memory in use. ENERGY: 5056000 629.6322 1785.8945 1745.7061 97.2259 -212553.6551 18602.1278 0.0000 0.0000 34476.3658 -155216.7029 298.9969 -189693.0686 -155125.8435 299.1814 109.3865 140.3161 561666.8217 2.2147 2.2337 LDB: ============= START OF LOAD BALANCING ============== 13175.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13175.7 LDB: =============== DONE WITH MIGRATION ================ 13175.7 LDB: ============= START OF LOAD BALANCING ============== 13175.9 LDB: Largest compute 5840 load 0.025600 is 21.5% of average load 0.119298 LDB: Average compute 0.001321 is 1.1% of average load 0.119298 LDB: TIME 13175.9 LOAD: AVG 0.119298 MAX 0.162283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 13175.9 LOAD: AVG 0.119298 MAX 0.162283 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 13175.9 LOAD: AVG 0.119298 MAX 0.162283 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13175.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13175.9 PRESSURE: 5057000 -69.7722 -40.46 3.51023 -40.4599 -45.5078 -131.485 3.51121 -131.486 -7.17458 GPRESSURE: 5057000 -78.7957 -72.1826 63.8725 -22.5096 42.8571 -188.523 5.31809 -65.4142 -0.404837 PRESSAVG: 5057000 13.8959 -3.00833 9.13286 -3.00836 18.7838 8.13812 9.13283 8.1381 -45.7564 GPRESSAVG: 5057000 13.6627 -2.94827 9.03468 -3.01723 18.9675 8.29716 9.12229 7.64246 -45.9473 TIMING: 5057000 CPU: 13174.2, 0.00258316/step Wall: 13174.2, 0.00258316/step, 3.54683 hours remaining, 211.058594 MB of memory in use. ENERGY: 5057000 614.1642 1825.9005 1738.5228 103.1287 -212537.2119 18219.3785 0.0000 0.0000 34303.7833 -155732.3338 297.5002 -190036.1171 -155642.6689 299.0182 -40.8182 -12.1145 560950.6013 -4.3589 -4.4390 PRESSURE: 5058000 123.739 24.1677 -21.0661 24.1675 -149.826 58.7625 -21.0658 58.7612 -146.717 GPRESSURE: 5058000 146.732 13.8091 34.8807 19.1918 -89.1951 86.9836 -67.3164 51.0842 -152.125 PRESSAVG: 5058000 -20.7206 -15.1307 42.3704 -15.1307 11.0634 -1.53828 42.3704 -1.53829 8.53491 GPRESSAVG: 5058000 -20.5799 -14.8554 42.6064 -15.0526 11.0424 -1.14443 42.7962 -1.51667 8.51402 TIMING: 5058000 CPU: 13176.8, 0.00255793/step Wall: 13176.8, 0.00255793/step, 3.51147 hours remaining, 211.261719 MB of memory in use. ENERGY: 5058000 631.0344 1827.8237 1762.9098 101.1381 -212513.8039 18239.5433 0.0000 0.0000 34356.5758 -155594.7789 297.9580 -189951.3546 -155513.2600 298.7028 -57.6014 -31.5295 561386.7279 -0.3741 -0.3411 PRESSURE: 5059000 -115.212 157.988 17.9425 157.988 122.299 40.2419 17.9414 40.242 97.8592 GPRESSURE: 5059000 -86.1338 108.604 3.55384 174.483 170.316 72.0715 67.6945 -2.39416 126.673 PRESSAVG: 5059000 -15.3414 6.83056 26.7383 6.83054 -6.11464 -6.26829 26.7383 -6.26833 27.4837 GPRESSAVG: 5059000 -15.2355 6.65498 26.8074 6.63979 -5.97416 -6.68561 26.718 -6.01712 27.4452 TIMING: 5059000 CPU: 13179.3, 0.00256842/step Wall: 13179.3, 0.00256842/step, 3.52516 hours remaining, 211.261719 MB of memory in use. ENERGY: 5059000 589.3051 1785.7826 1730.7611 103.3931 -212601.4979 18359.1273 0.0000 0.0000 34440.8266 -155592.3022 298.6887 -190033.1288 -155493.7945 298.8690 34.9821 70.2850 561812.9175 2.0092 2.0785 PRESSURE: 5060000 79.0974 -45.1002 60.2453 -45.1004 238.818 17.2832 60.2453 17.2845 4.93808 GPRESSURE: 5060000 27.7762 30.1546 53.0248 -14.337 326.425 60.0726 47.648 15.2693 74.7775 PRESSAVG: 5060000 -23.6013 -16.5221 -5.55669 -16.5221 -13.9315 13.4781 -5.5567 13.4781 22.6275 GPRESSAVG: 5060000 -23.7723 -16.2819 -5.7643 -16.4271 -13.6135 13.5956 -5.77364 12.9341 22.6294 TIMING: 5060000 CPU: 13181.9, 0.00257434/step Wall: 13181.9, 0.00257434/step, 3.53257 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: 5060000 600.5917 1795.1727 1757.1163 99.8494 -212804.9393 18479.2009 0.0000 0.0000 34517.6480 -155555.3601 299.3549 -190073.0082 -155464.9795 298.6091 107.6178 142.9929 560412.4057 -4.9684 -4.9188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5060000 WRITING COORDINATES TO DCD FILE MD.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 ============== 13186 LDB: ============== END OF LOAD BALANCING =============== 13186 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13186 LDB: ============= START OF LOAD BALANCING ============== 13186.2 LDB: Largest compute 5840 load 0.024986 is 20.9% of average load 0.119318 LDB: Average compute 0.001328 is 1.1% of average load 0.119318 LDB: TIME 13186.2 LOAD: AVG 0.119318 MAX 0.163863 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.578 MB LDB: TIME 13186.2 LOAD: AVG 0.119318 MAX 0.163863 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.648 MB LDB: TIME 13186.2 LOAD: AVG 0.119318 MAX 0.163863 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.648 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13186.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13186.2 PRESSURE: 5061000 -93.3618 -24.0191 5.23705 -24.02 47.0238 65.9031 5.23644 65.9035 79.6112 GPRESSURE: 5061000 -36.2219 41.0158 -76.5018 -27.4571 43.5641 119.345 -58.4261 81.5785 137.308 PRESSAVG: 5061000 -0.955227 -6.89847 3.28031 -6.89848 32.4375 21.4155 3.28035 21.4155 -13.9002 GPRESSAVG: 5061000 -0.602482 -7.0542 3.24909 -6.67795 32.1451 21.4291 2.99899 21.5382 -13.8226 TIMING: 5061000 CPU: 13184.5, 0.00259743/step Wall: 13184.5, 0.00259743/step, 3.56352 hours remaining, 211.828125 MB of memory in use. ENERGY: 5061000 582.7240 1788.1610 1734.3755 102.8225 -212508.2503 18255.2625 0.0000 0.0000 34369.7864 -155675.1184 298.0726 -190044.9047 -155581.4882 298.2764 11.0911 48.2168 560300.5422 5.8607 5.9067 PRESSURE: 5062000 142.659 -71.0924 118.082 -71.0939 -13.4501 76.102 118.082 76.1029 23.4004 GPRESSURE: 5062000 207.681 -144.999 151.345 -63.8935 45.1853 122.573 149.143 75.2645 2.65714 PRESSAVG: 5062000 14.6078 -30.319 5.01761 -30.319 -8.98938 17.4306 5.01761 17.4306 9.77681 GPRESSAVG: 5062000 14.3438 -30.3596 5.13099 -30.3608 -8.65379 17.5263 5.33479 17.4653 9.75144 TIMING: 5062000 CPU: 13187.1, 0.00256207/step Wall: 13187.1, 0.00256207/step, 3.51431 hours remaining, 211.828125 MB of memory in use. ENERGY: 5062000 604.4426 1861.5765 1733.1341 97.5478 -212927.1149 18597.6033 0.0000 0.0000 34423.4346 -155609.3761 298.5379 -190032.8107 -155513.0743 298.2160 50.8698 85.1745 561402.5557 5.1317 5.1472 PRESSURE: 5063000 48.9439 -92.5681 43.2111 -92.5691 -35.5026 -6.56975 43.2094 -6.56958 -23.9283 GPRESSURE: 5063000 74.4036 -145.268 118.948 -56.2719 8.43886 17.4578 -39.9657 -4.14221 3.19681 PRESSAVG: 5063000 -15.0896 26.9584 -14.7062 26.9584 2.62492 15.4215 -14.7062 15.4215 29.7606 GPRESSAVG: 5063000 -15.1628 26.434 -14.5293 27.2242 2.36366 15.3393 -14.627 15.1774 30.0862 TIMING: 5063000 CPU: 13189.6, 0.0025754/step Wall: 13189.6, 0.0025754/step, 3.53188 hours remaining, 211.828125 MB of memory in use. ENERGY: 5063000 602.1377 1838.5382 1735.2963 97.4815 -212501.5186 18260.9778 0.0000 0.0000 34467.1003 -155499.9866 298.9166 -189967.0869 -155400.6978 299.3033 -3.4957 28.6797 562345.4771 5.7653 5.7623 PRESSURE: 5064000 -180.063 133.945 -45.5143 133.945 -146.005 -33.9234 -45.5131 -33.9235 -252.027 GPRESSURE: 5064000 -141.629 52.7787 -38.0331 127.76 -112.787 52.6961 20.7664 -97.8184 -222.519 PRESSAVG: 5064000 -24.585 5.22405 -5.15678 5.22406 -15.5125 -19.5446 -5.15678 -19.5446 36.74 GPRESSAVG: 5064000 -24.9938 5.60461 -5.2206 5.24878 -15.4971 -18.8996 -5.29391 -19.4766 36.9115 TIMING: 5064000 CPU: 13192.2, 0.00256097/step Wall: 13192.2, 0.00256097/step, 3.51137 hours remaining, 211.828125 MB of memory in use. ENERGY: 5064000 583.3605 1700.7208 1742.3365 91.1696 -212200.0959 18077.7251 0.0000 0.0000 34318.9670 -155685.8164 297.6319 -190004.7834 -155590.6622 299.0779 -192.6984 -158.9785 561665.1278 -1.1192 -1.1931 LDB: ============= START OF LOAD BALANCING ============== 13196.2 LDB: ============== END OF LOAD BALANCING =============== 13196.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13196.2 LDB: ============= START OF LOAD BALANCING ============== 13196.5 LDB: Largest compute 5840 load 0.025241 is 21.1% of average load 0.119371 LDB: Average compute 0.001330 is 1.1% of average load 0.119371 LDB: TIME 13196.5 LOAD: AVG 0.119371 MAX 0.158673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.344 MB LDB: TIME 13196.5 LOAD: AVG 0.119371 MAX 0.158673 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.422 MB LDB: TIME 13196.5 LOAD: AVG 0.119371 MAX 0.158673 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.422 MB LDB: ============== END OF LOAD BALANCING =============== 13196.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13196.5 PRESSURE: 5065000 146.435 -11.6873 54.3063 -11.687 185.615 -74.1707 54.307 -74.1699 60.534 GPRESSURE: 5065000 138.767 36.2486 101.134 -85.4483 202.211 -156.651 -24.9373 -46.0191 149.464 PRESSAVG: 5065000 -17.5135 1.89056 25.067 1.89054 14.4262 5.24721 25.067 5.24721 13.6773 GPRESSAVG: 5065000 -17.4745 2.757 25.0478 1.69542 14.4798 4.64832 24.7823 5.56686 13.5211 TIMING: 5065000 CPU: 13194.8, 0.00258497/step Wall: 13194.8, 0.00258497/step, 3.54357 hours remaining, 209.832031 MB of memory in use. ENERGY: 5065000 607.9893 1758.5560 1767.4915 95.5017 -212515.9480 18628.6960 0.0000 0.0000 34363.5248 -155294.1888 298.0183 -189657.7136 -155200.4948 299.1788 130.8614 163.4805 563860.3535 3.5300 3.5088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5065000 WRITING COORDINATES TO DCD FILE MD.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 79.0868 44.1406 -173.568 44.1406 -160.952 -140.92 -173.568 -140.92 -372.233 GPRESSURE: 5066000 60.4104 56.5681 -175.307 51.6281 -59.0922 -199.263 -90.6901 -211.703 -351.06 PRESSAVG: 5066000 10.2219 -16.0492 -23.5502 -16.0492 20.3643 -24.3306 -23.5502 -24.3306 4.42943 GPRESSAVG: 5066000 10.3589 -16.0881 -23.7744 -16.2209 20.5877 -24.3754 -23.0901 -24.3825 4.23864 TIMING: 5066000 CPU: 13197.4, 0.00264447/step Wall: 13197.4, 0.00264447/step, 3.62439 hours remaining, 209.832031 MB of memory in use. ENERGY: 5066000 602.5199 1780.1111 1721.9374 99.4164 -212273.9384 18133.9391 0.0000 0.0000 34532.6169 -155403.3977 299.4848 -189936.0145 -155309.4310 299.2166 -151.3660 -116.5808 561406.6313 11.6719 11.7284 PRESSURE: 5067000 31.3319 25.413 -62.0185 25.4158 -337.572 118.878 -62.0189 118.877 -239.15 GPRESSURE: 5067000 94.1367 -3.98429 -120.289 13.1819 -302.576 168.817 -98.6818 83.1461 -231.399 PRESSAVG: 5067000 39.7491 -8.60402 -27.421 -8.60403 -18.9508 34.1991 -27.421 34.1991 -23.9653 GPRESSAVG: 5067000 39.7484 -9.17755 -27.5397 -8.09059 -18.9518 34.3235 -27.3387 33.9285 -23.7325 TIMING: 5067000 CPU: 13200, 0.00256362/step Wall: 13200, 0.00256362/step, 3.51288 hours remaining, 209.832031 MB of memory in use. ENERGY: 5067000 617.8946 1772.0972 1743.2439 101.7428 -212070.9128 17997.6596 0.0000 0.0000 34527.2704 -155311.0044 299.4384 -189838.2747 -155210.8359 299.2909 -181.7967 -146.6129 562835.0658 -1.0557 -0.9786 PRESSURE: 5068000 -332.642 55.2793 -34.5079 55.2804 -176.103 105.192 -34.5086 105.193 60.9138 GPRESSURE: 5068000 -286.496 104.936 -46.9255 -3.76501 -168.302 67.5276 49.6056 111.069 111.226 PRESSAVG: 5068000 24.8893 -24.9327 5.01529 -24.9327 -30.786 12.1263 5.01528 12.1263 24.0992 GPRESSAVG: 5068000 25.0203 -24.5284 5.35307 -24.9462 -31.1437 12.3914 4.98348 12.123 24.2044 TIMING: 5068000 CPU: 13202.6, 0.00256058/step Wall: 13202.6, 0.00256058/step, 3.508 hours remaining, 209.832031 MB of memory in use. ENERGY: 5068000 623.9019 1786.2772 1739.5528 93.6669 -211855.9927 17890.6100 0.0000 0.0000 34419.1907 -155302.7931 298.5011 -189721.9838 -155207.5929 299.3338 -149.2771 -114.5240 561235.9841 6.0675 6.0270 LDB: ============= START OF LOAD BALANCING ============== 13206.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13206.6 LDB: =============== DONE WITH MIGRATION ================ 13206.6 LDB: ============= START OF LOAD BALANCING ============== 13206.9 LDB: Largest compute 5840 load 0.025181 is 21.1% of average load 0.119294 LDB: Average compute 0.001324 is 1.1% of average load 0.119294 LDB: TIME 13206.9 LOAD: AVG 0.119294 MAX 0.161098 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.832 MB LDB: TIME 13206.9 LOAD: AVG 0.119294 MAX 0.161098 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: TIME 13206.9 LOAD: AVG 0.119294 MAX 0.161098 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13206.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13206.9 PRESSURE: 5069000 -59.097 -155.028 -153.838 -155.029 81.7636 101.301 -153.839 101.301 -231.794 GPRESSURE: 5069000 8.98603 -165.382 -109.936 -127.447 82.0976 129.098 -177.484 46.2709 -191.018 PRESSAVG: 5069000 14.4652 22.3878 -2.8432 22.3878 38.4197 -13.688 -2.84321 -13.688 -43.75 GPRESSAVG: 5069000 14.2726 22.6778 -2.70837 22.4425 38.5168 -13.8311 -3.10818 -13.6764 -43.6299 TIMING: 5069000 CPU: 13205.1, 0.00257581/step Wall: 13205.1, 0.00257581/step, 3.52815 hours remaining, 212.089844 MB of memory in use. ENERGY: 5069000 627.1402 1790.4286 1729.3035 92.0184 -212706.3946 18308.5002 0.0000 0.0000 34611.5709 -155547.4329 300.1695 -190159.0037 -155451.6935 299.5273 -69.7092 -33.3115 562645.0075 3.0450 3.0532 WRITING COORDINATES TO DCD FILE MD.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: 5070000 185.646 45.6136 224.6 45.6137 -14.3885 -64.1632 224.6 -64.1639 128.748 GPRESSURE: 5070000 210.111 28.8131 177.462 107.573 40.8946 -84.3357 274.39 -54.3437 131.635 PRESSAVG: 5070000 22.7005 12.1761 2.01092 12.1761 -37.5364 4.23786 2.01089 4.23785 10.896 GPRESSAVG: 5070000 22.7788 11.9018 1.78466 12.1116 -37.3864 4.02848 2.58908 3.94456 10.7417 TIMING: 5070000 CPU: 13207.8, 0.0026424/step Wall: 13207.8, 0.0026424/step, 3.61862 hours remaining, 212.160156 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: 5070000 584.2958 1795.7589 1738.9286 96.4402 -212865.3415 18589.8317 0.0000 0.0000 34599.4826 -155460.6036 300.0647 -190060.0863 -155371.9323 298.6076 100.0018 127.5468 561677.9339 -1.3133 -1.2886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5070000 PRESSURE: 5071000 36.6439 -44.315 104.844 -44.3149 7.08012 -96.7763 104.844 -96.7776 -52.6369 GPRESSURE: 5071000 97.2251 -42.6678 59.8232 -105.932 -4.48071 -124.608 148.643 -105.632 7.27087 PRESSAVG: 5071000 -7.56235 -23.8397 13.2718 -23.8397 -3.03579 -12.5457 13.2718 -12.5457 13.0365 GPRESSAVG: 5071000 -7.70011 -23.8059 13.5341 -24.2003 -2.95999 -12.5386 12.8974 -12.3869 13.0937 TIMING: 5071000 CPU: 13210.3, 0.00256753/step Wall: 13210.3, 0.00256753/step, 3.51537 hours remaining, 212.160156 MB of memory in use. ENERGY: 5071000 592.2883 1748.3568 1762.3823 101.6997 -212633.9912 18426.7740 0.0000 0.0000 34550.7604 -155451.7297 299.6421 -190002.4901 -155359.4551 299.7352 -2.9710 33.3384 562448.1200 0.8128 0.8112 PRESSURE: 5072000 -144.895 -142.136 -16.5142 -142.136 -116.277 -138.585 -16.5146 -138.583 -189.995 GPRESSURE: 5072000 -92.6623 -161.565 -16.7198 -48.5442 -96.5403 -146.175 -22.6942 -146.119 -155.957 PRESSAVG: 5072000 25.2862 -15.8973 -4.66289 -15.8973 -5.76361 -9.81468 -4.66293 -9.81467 -24.316 GPRESSAVG: 5072000 25.3816 -15.5805 -4.57287 -15.3724 -5.97341 -10.1874 -4.61679 -9.6223 -24.3304 TIMING: 5072000 CPU: 13212.9, 0.00256903/step Wall: 13212.9, 0.00256903/step, 3.51671 hours remaining, 212.160156 MB of memory in use. ENERGY: 5072000 592.3198 1771.3877 1738.7215 95.0967 -212259.7805 18163.7316 0.0000 0.0000 34301.5174 -155597.0057 297.4805 -189898.5231 -155498.9791 298.7998 -150.3889 -115.0531 562948.9353 -1.5978 -1.6407 LDB: ============= START OF LOAD BALANCING ============== 13217 LDB: ============== END OF LOAD BALANCING =============== 13217 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13217 LDB: ============= START OF LOAD BALANCING ============== 13217.2 LDB: Largest compute 5840 load 0.025457 is 21.3% of average load 0.119320 LDB: Average compute 0.001326 is 1.1% of average load 0.119320 LDB: TIME 13217.2 LOAD: AVG 0.11932 MAX 0.161664 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.094 MB LDB: TIME 13217.2 LOAD: AVG 0.11932 MAX 0.161664 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.094 MB LDB: TIME 13217.2 LOAD: AVG 0.11932 MAX 0.161664 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.094 MB LDB: ============== END OF LOAD BALANCING =============== 13217.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13217.2 PRESSURE: 5073000 94.0535 22.3369 -24.6191 22.3373 4.85429 -171.708 -24.6197 -171.706 -216.327 GPRESSURE: 5073000 160.246 24.8295 -51.3498 41.1871 -8.77617 -68.5061 -17.5749 -12.902 -165.012 PRESSAVG: 5073000 -26.7612 5.10557 2.24331 5.10559 45.7095 -20.219 2.24332 -20.219 -19.4639 GPRESSAVG: 5073000 -26.8932 4.79039 1.66812 4.71306 45.5137 -20.0837 2.35645 -20.0755 -19.4068 TIMING: 5073000 CPU: 13215.5, 0.00259584/step Wall: 13215.5, 0.00259584/step, 3.5527 hours remaining, 212.406250 MB of memory in use. ENERGY: 5073000 607.6317 1774.2510 1704.0294 96.1144 -212911.3390 18543.9924 0.0000 0.0000 34797.8455 -155387.4746 301.7850 -190185.3201 -155296.6803 298.5725 -39.1397 -4.5140 563761.8038 -0.1719 -0.2621 PRESSURE: 5074000 8.6976 79.6688 49.3999 79.6678 200.927 83.4109 49.3992 83.4096 -7.15981 GPRESSURE: 5074000 5.22196 15.1262 91.2227 119.18 236.699 58.8996 71.1485 109.66 51.1782 PRESSAVG: 5074000 2.30493 -12.5919 -15.6311 -12.5919 24.5021 22.1544 -15.6311 22.1544 -32.304 GPRESSAVG: 5074000 2.11149 -12.5894 -14.8207 -12.426 24.3875 21.9781 -15.8798 22.139 -31.8442 TIMING: 5074000 CPU: 13218.1, 0.00256607/step Wall: 13218.1, 0.00256607/step, 3.51123 hours remaining, 212.605469 MB of memory in use. ENERGY: 5074000 595.2181 1765.0663 1767.5530 111.6622 -212135.8388 18325.0566 0.0000 0.0000 34440.8588 -155130.4238 298.6890 -189571.2826 -155035.0468 299.0042 67.4882 97.6999 562214.1328 -1.8323 -1.7818 PRESSURE: 5075000 -102.892 107.139 -19.0602 107.142 -159.808 53.6599 -19.061 53.6594 -274.185 GPRESSURE: 5075000 -48.2155 96.6214 -29.4809 103.922 -74.0124 53.4307 -0.988819 32.7407 -306.121 PRESSAVG: 5075000 6.30795 4.65993 9.55851 4.65997 3.1139 0.686718 9.55853 0.686715 -31.1693 GPRESSAVG: 5075000 6.54779 4.70356 9.1142 4.56213 3.27865 0.788773 9.64455 1.04726 -31.4767 TIMING: 5075000 CPU: 13220.6, 0.00256786/step Wall: 13220.6, 0.00256786/step, 3.51298 hours remaining, 212.605469 MB of memory in use. ENERGY: 5075000 632.1144 1765.0553 1731.8503 98.3487 -212376.3510 18251.6282 0.0000 0.0000 34761.2126 -155136.1415 301.4673 -189897.3541 -155042.2066 299.8590 -178.9617 -142.7829 563007.5137 -7.2492 -7.2167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5075000 WRITING COORDINATES TO DCD FILE MD.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 -30.0425 -266.744 207.803 -266.745 77.3724 -17.3168 207.804 -17.3177 -81.3935 GPRESSURE: 5076000 27.4539 -256.111 257.234 -214.95 104.991 -58.2438 112.596 -95.7165 -73.9311 PRESSAVG: 5076000 22.9478 -39.6973 0.931012 -39.6973 -34.4919 -12.4646 0.930965 -12.4646 17.7827 GPRESSAVG: 5076000 22.8525 -39.9441 1.25753 -39.0927 -34.3093 -12.567 0.582518 -12.8961 17.4792 TIMING: 5076000 CPU: 13223.2, 0.00257553/step Wall: 13223.2, 0.00257554/step, 3.52276 hours remaining, 212.730469 MB of memory in use. ENERGY: 5076000 595.6981 1763.3515 1728.8661 106.2742 -211749.0116 18170.7029 0.0000 0.0000 34510.1933 -154873.9255 299.2903 -189384.1188 -154774.3772 299.8179 -11.3545 19.5048 562589.9082 2.0795 2.0075 LDB: ============= START OF LOAD BALANCING ============== 13227.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13227.3 LDB: =============== DONE WITH MIGRATION ================ 13227.3 LDB: ============= START OF LOAD BALANCING ============== 13227.5 LDB: Largest compute 5840 load 0.023706 is 19.9% of average load 0.119341 LDB: Average compute 0.001327 is 1.1% of average load 0.119341 LDB: TIME 13227.5 LOAD: AVG 0.119341 MAX 0.159297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.664 MB LDB: TIME 13227.5 LOAD: AVG 0.119341 MAX 0.159297 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.664 MB LDB: TIME 13227.5 LOAD: AVG 0.119341 MAX 0.159297 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13227.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13227.5 PRESSURE: 5077000 -123.837 14.8912 -103.132 14.8905 -72.2693 -26.6467 -103.132 -26.6458 -66.233 GPRESSURE: 5077000 -91.2521 -43.9893 -177.995 70.0356 -0.623514 -56.601 -50.1231 -51.2644 -86.8518 PRESSAVG: 5077000 23.9487 -8.525 -0.61266 -8.52501 -35.5608 33.0215 -0.612646 33.0215 9.19491 GPRESSAVG: 5077000 23.7346 -8.47842 -0.982552 -9.13022 -35.7649 33.0908 -0.241755 32.9161 9.66703 TIMING: 5077000 CPU: 13225.8, 0.00257349/step Wall: 13225.8, 0.00257349/step, 3.51925 hours remaining, 211.687500 MB of memory in use. ENERGY: 5077000 630.8603 1774.6611 1726.5318 105.5624 -212023.3877 17999.8825 0.0000 0.0000 34658.5144 -155127.3752 300.5766 -189785.8896 -155038.8902 299.8984 -87.4466 -59.5758 561397.6744 -0.8057 -0.7878 PRESSURE: 5078000 -113.2 -115.173 89.4583 -115.172 -74.415 173.58 89.4587 173.581 74.1832 GPRESSURE: 5078000 -76.3008 -211.274 150.116 -21.9939 -83.7495 164.135 32.0129 100.373 153.946 PRESSAVG: 5078000 -3.65625 -9.15339 24.2064 -9.15335 -26.9227 27.542 24.2064 27.5421 13.1601 GPRESSAVG: 5078000 -3.395 -8.5751 24.0738 -9.48301 -27.1668 27.0026 24.2071 27.8404 12.7995 TIMING: 5078000 CPU: 13228.4, 0.00255813/step Wall: 13228.4, 0.00255813/step, 3.49753 hours remaining, 211.687500 MB of memory in use. ENERGY: 5078000 609.7783 1874.2146 1725.5513 113.9746 -212568.6096 18332.4812 0.0000 0.0000 34728.4951 -155184.1146 301.1835 -189912.6097 -155093.9294 300.5143 -37.8106 -2.0347 563303.7064 -5.8063 -5.9208 PRESSURE: 5079000 -37.4236 -25.2045 61.1854 -25.2052 -20.7774 -92.2959 61.1848 -92.2959 40.478 GPRESSURE: 5079000 -4.31012 4.17341 65.0261 -52.1929 20.356 -187.833 66.0613 15.1884 72.49 PRESSAVG: 5079000 -6.18331 1.05276 -9.55891 1.05273 7.61133 -18.1107 -9.55892 -18.1107 -2.97384 GPRESSAVG: 5079000 -6.44723 0.676734 -9.36534 1.27865 7.80267 -17.8394 -9.61299 -18.2206 -2.66417 TIMING: 5079000 CPU: 13230.9, 0.00256695/step Wall: 13230.9, 0.00256695/step, 3.50888 hours remaining, 211.687500 MB of memory in use. ENERGY: 5079000 586.1679 1823.2686 1728.6149 108.2644 -212577.0458 18128.4042 0.0000 0.0000 34282.2836 -155920.0422 297.3137 -190202.3258 -155825.0241 298.6779 -5.9077 29.5120 560317.9325 -0.5153 -0.4362 PRESSURE: 5080000 -316.479 -81.0478 4.45026 -81.0485 -114.821 -48.2309 4.45006 -48.2329 47.0493 GPRESSURE: 5080000 -285.315 -39.7277 -59.4183 -76.8299 -92.3661 23.5152 52.6795 -46.766 91.2717 PRESSAVG: 5080000 -11.0796 26.129 6.95491 26.129 9.2028 -10.9669 6.95492 -10.9669 6.72275 GPRESSAVG: 5080000 -11.2438 26.2149 7.18785 26.0513 9.49654 -10.9881 6.80061 -10.8696 6.44433 TIMING: 5080000 CPU: 13233.5, 0.002558/step Wall: 13233.5, 0.002558/step, 3.49593 hours remaining, 211.687500 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: 5080000 607.3577 1764.1522 1766.5627 110.8131 -212042.2503 18072.0655 0.0000 0.0000 34178.7221 -155542.5769 296.4156 -189721.2990 -155443.7010 298.0981 -128.0834 -95.4697 561742.0233 1.6153 1.5657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5080000 WRITING COORDINATES TO DCD FILE MD.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 ============== 13237.9 LDB: ============== END OF LOAD BALANCING =============== 13237.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13237.9 LDB: ============= START OF LOAD BALANCING ============== 13238.2 LDB: Largest compute 5840 load 0.023575 is 19.8% of average load 0.119286 LDB: Average compute 0.001334 is 1.1% of average load 0.119286 LDB: TIME 13238.2 LOAD: AVG 0.119286 MAX 0.158565 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.176 MB LDB: TIME 13238.2 LOAD: AVG 0.119286 MAX 0.158565 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: TIME 13238.2 LOAD: AVG 0.119286 MAX 0.158565 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: ============== END OF LOAD BALANCING =============== 13238.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13238.2 PRESSURE: 5081000 79.0797 9.36712 29.7617 9.3659 92.6467 78.4704 29.7609 78.4702 273.7 GPRESSURE: 5081000 118.304 -1.54804 26.374 33.6076 136.424 73.9216 55.7643 84.4011 305.401 PRESSAVG: 5081000 4.61556 -47.8817 -6.17171 -47.8816 1.02752 -0.126299 -6.17167 -0.126286 -16.9902 GPRESSAVG: 5081000 4.64851 -48.3009 -6.10623 -47.6359 0.706555 -0.0243215 -6.31372 -0.380584 -16.7691 TIMING: 5081000 CPU: 13236.4, 0.00296391/step Wall: 13236.4, 0.00296391/step, 4.04985 hours remaining, 211.949219 MB of memory in use. ENERGY: 5081000 596.4529 1736.4176 1741.5548 95.4470 -213110.7939 18602.0462 0.0000 0.0000 34560.3294 -155778.5458 299.7251 -190338.8753 -155682.7321 298.4361 148.4754 186.7100 560019.5921 -3.7824 -3.8047 PRESSURE: 5082000 -93.8052 -197.714 34.698 -197.714 45.1661 -102.852 34.6981 -102.851 -48.0368 GPRESSURE: 5082000 -32.0423 -170.207 14.8754 -264.752 44.7133 -186.107 -72.6299 -112.323 -17.3996 PRESSAVG: 5082000 -6.21133 -6.16824 -21.4839 -6.16826 -11.7423 -5.04697 -21.4839 -5.04701 19.7538 GPRESSAVG: 5082000 -5.87112 -5.84753 -21.6036 -6.29422 -11.8425 -5.20231 -21.5377 -4.68331 19.431 TIMING: 5082000 CPU: 13239, 0.00256906/step Wall: 13239, 0.00256906/step, 3.50962 hours remaining, 211.949219 MB of memory in use. ENERGY: 5082000 610.2461 1767.3511 1746.0839 99.9717 -212306.5704 18137.1981 0.0000 0.0000 34406.7729 -155538.9465 298.3934 -189945.7193 -155441.5981 298.6078 -32.2253 -1.5762 559957.5901 0.6001 0.5724 PRESSURE: 5083000 -124.598 -193.731 73.1791 -193.732 -139.621 -24.4673 73.1799 -24.4678 -93.3165 GPRESSURE: 5083000 -113.884 -170.81 10.2827 -149.673 -72.0606 -45.5438 42.9661 -42.0665 -79.8804 PRESSAVG: 5083000 15.7024 -37.4159 20.0933 -37.4159 -20.6503 -23.3255 20.0933 -23.3255 14.2006 GPRESSAVG: 5083000 15.5196 -36.9174 20.4748 -37.694 -20.4793 -23.2808 19.9803 -23.2769 14.0872 TIMING: 5083000 CPU: 13241.6, 0.0025705/step Wall: 13241.6, 0.0025705/step, 3.51088 hours remaining, 211.949219 MB of memory in use. ENERGY: 5083000 576.8569 1846.7565 1744.2228 104.3252 -212443.3226 18201.4483 0.0000 0.0000 34261.3090 -155708.4037 297.1318 -189969.7128 -155617.4423 298.7779 -119.1786 -88.6085 560683.9635 3.0842 3.0425 PRESSURE: 5084000 116.279 54.9668 -17.3362 54.9672 -283.298 91.7716 -17.3362 91.7719 -80.9096 GPRESSURE: 5084000 124.327 -14.4845 -110.976 33.1859 -209.795 30.604 30.1596 52.2861 -53.4259 PRESSAVG: 5084000 33.7083 -1.5658 14.7053 -1.5658 10.5456 -10.2256 14.7053 -10.2256 -19.3333 GPRESSAVG: 5084000 33.7631 -2.13294 14.5175 -1.26599 10.4416 -9.87451 14.561 -9.81296 -19.0458 TIMING: 5084000 CPU: 13244.1, 0.0025688/step Wall: 13244.1, 0.0025688/step, 3.50784 hours remaining, 211.949219 MB of memory in use. ENERGY: 5084000 627.3197 1711.9850 1730.3236 92.1748 -212109.4296 18031.6494 0.0000 0.0000 34472.9786 -155442.9987 298.9675 -189915.9772 -155345.6229 298.3437 -82.6428 -46.2982 561291.5131 8.3069 8.3863 LDB: ============= START OF LOAD BALANCING ============== 13248.2 LDB: ============== END OF LOAD BALANCING =============== 13248.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13248.2 LDB: ============= START OF LOAD BALANCING ============== 13248.4 LDB: Largest compute 5839 load 0.023032 is 19.3% of average load 0.119380 LDB: Average compute 0.001323 is 1.1% of average load 0.119380 LDB: TIME 13248.4 LOAD: AVG 0.11938 MAX 0.162811 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 13248.4 LOAD: AVG 0.11938 MAX 0.162811 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 13248.4 LOAD: AVG 0.11938 MAX 0.162811 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13248.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13248.4 PRESSURE: 5085000 82.3708 8.91968 -29.4487 8.92004 -280.099 28.2363 -29.4475 28.2372 -184.04 GPRESSURE: 5085000 82.2048 28.7671 20.5241 -3.06327 -207.328 57.4443 13.3751 42.9097 -146.014 PRESSAVG: 5085000 38.488 -29.7773 -17.8744 -29.7773 3.41053 2.0247 -17.8744 2.0247 -31.776 GPRESSAVG: 5085000 38.3085 -29.6454 -18.1265 -29.7871 3.73771 1.96736 -17.8097 1.8371 -31.9008 TIMING: 5085000 CPU: 13246.7, 0.0025714/step Wall: 13246.7, 0.0025714/step, 3.51068 hours remaining, 211.515625 MB of memory in use. ENERGY: 5085000 606.9278 1752.4286 1742.3359 96.1881 -212685.2492 18239.4886 0.0000 0.0000 34511.8897 -155735.9906 299.3050 -190247.8803 -155640.3892 298.6136 -127.2562 -90.3792 561187.9336 3.3742 3.3818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5085000 WRITING COORDINATES TO DCD FILE MD.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 253.845 -90.1836 -74.4087 -90.1835 309.786 -14.9265 -74.4088 -14.927 20.4722 GPRESSURE: 5086000 268.786 -137.526 -181.534 -161.947 345.103 15.2266 -110.695 -36.864 71.5063 PRESSAVG: 5086000 41.4911 -24.175 30.3664 -24.175 11.154 -15.0978 30.3664 -15.0978 -39.3564 GPRESSAVG: 5086000 41.3355 -24.389 30.4558 -24.1412 11.1893 -14.8517 30.3144 -15.4299 -39.2404 TIMING: 5086000 CPU: 13249.3, 0.00262155/step Wall: 13249.3, 0.00262155/step, 3.57842 hours remaining, 211.585938 MB of memory in use. ENERGY: 5086000 577.4782 1834.6905 1743.4644 98.2591 -213227.4334 18817.3272 0.0000 0.0000 34461.2760 -155694.9380 298.8661 -190156.2140 -155590.8137 297.8638 194.7010 228.4650 559943.4990 4.4296 4.4282 PRESSURE: 5087000 64.5619 71.8943 39.1128 71.8956 -144.023 140.568 39.1139 140.568 -165.735 GPRESSURE: 5087000 109.488 78.1779 100.644 63.8677 -120.968 58.4252 16.2256 80.7764 -124.514 PRESSAVG: 5087000 -5.93563 -3.03979 3.59908 -3.03976 30.4101 3.26548 3.59907 3.26549 -12.0149 GPRESSAVG: 5087000 -5.75032 -2.93732 4.059 -3.33845 30.2355 3.03349 3.67502 3.61453 -12.253 TIMING: 5087000 CPU: 13251.9, 0.00256465/step Wall: 13251.9, 0.00256465/step, 3.50003 hours remaining, 211.585938 MB of memory in use. ENERGY: 5087000 579.3613 1799.2070 1713.6994 102.1914 -212280.8899 18236.8061 0.0000 0.0000 34378.4695 -155471.1552 298.1479 -189849.6247 -155379.3063 298.7946 -81.7323 -45.3314 561267.1295 4.1532 4.0774 PRESSURE: 5088000 -4.41271 -60.2221 -96.1269 -60.2222 -16.0986 -24.1558 -96.1269 -24.1559 97.6766 GPRESSURE: 5088000 0.148002 -50.4695 -51.7476 -29.062 18.4488 76.017 -148.904 -37.1348 156.952 PRESSAVG: 5088000 11.2996 8.93181 -10.5143 8.93178 -4.96406 35.1106 -10.5143 35.1107 -9.50488 GPRESSAVG: 5088000 11.2386 8.9505 -10.5417 8.97837 -4.80388 35.0315 -10.4018 35.1945 -9.44839 TIMING: 5088000 CPU: 13254.5, 0.00255748/step Wall: 13254.5, 0.00255748/step, 3.48954 hours remaining, 211.585938 MB of memory in use. ENERGY: 5088000 596.1017 1743.5387 1747.2394 96.5944 -212560.1931 18517.0257 0.0000 0.0000 34642.1826 -155217.5107 300.4350 -189859.6933 -155129.7590 299.0106 25.7217 58.5162 562161.8671 -1.0564 -1.0046 LDB: ============= START OF LOAD BALANCING ============== 13258.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13258.5 LDB: =============== DONE WITH MIGRATION ================ 13258.5 LDB: ============= START OF LOAD BALANCING ============== 13258.8 LDB: Largest compute 5840 load 0.024037 is 20.1% of average load 0.119360 LDB: Average compute 0.001330 is 1.1% of average load 0.119360 LDB: TIME 13258.8 LOAD: AVG 0.11936 MAX 0.163962 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.031 MB LDB: TIME 13258.8 LOAD: AVG 0.11936 MAX 0.163962 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.109 MB LDB: TIME 13258.8 LOAD: AVG 0.11936 MAX 0.163962 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.109 MB LDB: ============== END OF LOAD BALANCING =============== 13258.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13258.8 PRESSURE: 5089000 -196.144 -55.37 67.3417 -55.3701 140.356 -196.262 67.3412 -196.263 -16.9088 GPRESSURE: 5089000 -184.594 -43.6906 23.8149 -39.8607 164.293 -145.891 117.179 -258.934 56.6507 PRESSAVG: 5089000 6.75412 19.2966 -7.19053 19.2966 15.0893 -17.7406 -7.19054 -17.7406 -11.0634 GPRESSAVG: 5089000 6.5106 19.0289 -7.66736 19.7883 14.992 -17.6754 -7.35218 -17.8818 -10.8013 TIMING: 5089000 CPU: 13257, 0.00258311/step Wall: 13257, 0.00258311/step, 3.5238 hours remaining, 211.054688 MB of memory in use. ENERGY: 5089000 612.4967 1784.0992 1732.4478 99.8518 -212537.5067 18393.4458 0.0000 0.0000 34571.8766 -155343.2888 299.8252 -189915.1654 -155253.1294 299.2220 -24.2322 12.1168 564287.0033 3.5934 3.5671 WRITING COORDINATES TO DCD FILE MD.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: 5090000 -53.3886 -26.0734 -90.4522 -26.074 -204.873 -39.74 -90.4525 -39.7393 -130.319 GPRESSURE: 5090000 5.07938 -4.36695 -157.663 -12.5071 -182.994 -7.82527 -130.999 42.0698 -128.28 PRESSAVG: 5090000 9.58719 -10.9949 -18.0321 -10.9949 -39.7423 7.61218 -18.0321 7.61221 49.2997 GPRESSAVG: 5090000 9.7241 -10.7092 -18.0906 -11.3065 -39.6359 7.71656 -17.7306 7.30651 48.7913 TIMING: 5090000 CPU: 13259.6, 0.00257934/step Wall: 13259.6, 0.00257934/step, 3.51794 hours remaining, 211.054688 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: 5090000 603.9310 1777.2010 1730.7552 99.5139 -212287.5361 18180.7658 0.0000 0.0000 34541.4793 -155353.8899 299.5616 -189895.3692 -155258.9370 299.1479 -129.5271 -102.0648 563602.9746 6.3815 6.2932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5090000 PRESSURE: 5091000 248.208 92.064 54.6041 92.0625 -22.1164 42.8987 54.6041 42.8978 -112.435 GPRESSURE: 5091000 274.015 94.0323 101.01 17.1598 -43.6436 51.3319 25.4192 12.0097 -23.0739 PRESSAVG: 5091000 11.2063 -9.13567 -28.0813 -9.13571 -39.0943 13.7756 -28.0813 13.7756 25.5093 GPRESSAVG: 5091000 11.2188 -9.18375 -27.4842 -8.85903 -38.9482 13.6492 -28.7925 13.7273 25.6771 TIMING: 5091000 CPU: 13262.2, 0.00255484/step Wall: 13262.2, 0.00255484/step, 3.48381 hours remaining, 211.054688 MB of memory in use. ENERGY: 5091000 582.8727 1785.3078 1757.2805 102.7099 -212570.3945 18380.9200 0.0000 0.0000 34638.9883 -155322.3152 300.4073 -189961.3035 -155222.0425 299.1195 37.8854 69.0993 562130.0424 -0.7929 -0.6841 PRESSURE: 5092000 -229.828 179.64 32.3691 179.639 -75.3575 -32.2526 32.3685 -32.2536 -81.2272 GPRESSURE: 5092000 -172.525 185.324 26.7823 192.495 -49.3497 0.757385 30.6959 -138.248 -72.6926 PRESSAVG: 5092000 -0.603607 22.7683 25.9422 22.7682 -18.462 -25.8002 25.9422 -25.8002 9.8155 GPRESSAVG: 5092000 -0.541907 22.55 26.1581 22.7232 -18.6449 -25.7058 26.3179 -25.5838 9.87363 TIMING: 5092000 CPU: 13264.7, 0.0025584/step Wall: 13264.7, 0.0025584/step, 3.48796 hours remaining, 211.054688 MB of memory in use. ENERGY: 5092000 594.5501 1770.7165 1739.1673 98.9604 -212216.4314 18070.5449 0.0000 0.0000 34540.6819 -155401.8103 299.5547 -189942.4922 -155303.3638 298.9594 -128.8041 -98.1890 563073.2501 -3.0834 -3.1044 LDB: ============= START OF LOAD BALANCING ============== 13268.8 LDB: ============== END OF LOAD BALANCING =============== 13268.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13268.8 LDB: ============= START OF LOAD BALANCING ============== 13269 LDB: Largest compute 5840 load 0.023835 is 20.0% of average load 0.119282 LDB: Average compute 0.001325 is 1.1% of average load 0.119282 LDB: TIME 13269 LOAD: AVG 0.119282 MAX 0.162142 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.543 MB LDB: TIME 13269 LOAD: AVG 0.119282 MAX 0.162142 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: TIME 13269 LOAD: AVG 0.119282 MAX 0.162142 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13269 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13269 PRESSURE: 5093000 -42.0085 -31.0574 177.692 -31.0572 -7.53595 154.56 177.691 154.561 -4.76395 GPRESSURE: 5093000 11.8193 -30.4087 126.258 37.9081 47.8038 87.1555 223.057 126.804 -0.665301 PRESSAVG: 5093000 15.6945 2.9009 5.09599 2.90096 -19.6718 48.5028 5.09603 48.5028 10.212 GPRESSAVG: 5093000 15.6078 2.64256 4.59028 2.98162 -19.5602 48.318 5.07654 48.956 10.2645 TIMING: 5093000 CPU: 13267.3, 0.00258025/step Wall: 13267.3, 0.00258025/step, 3.51702 hours remaining, 211.316406 MB of memory in use. ENERGY: 5093000 580.3665 1796.6822 1719.9710 95.2567 -212169.5284 17989.8711 0.0000 0.0000 34416.8367 -155570.5442 298.4807 -189987.3809 -155478.3929 298.6822 -18.1028 19.6526 559564.6047 2.0782 2.1040 PRESSURE: 5094000 78.8367 58.2569 -124.011 58.2572 -89.2491 16.1886 -124.01 16.1912 61.35 GPRESSURE: 5094000 53.9547 6.72878 -84.3649 -20.1872 -39.0009 66.5348 -169.431 -48.8109 128.441 PRESSAVG: 5094000 26.408 14.934 -0.310797 14.934 -25.5514 7.84797 -0.310766 7.84798 1.57834 GPRESSAVG: 5094000 26.3571 15.2492 0.0179696 15.0778 -25.2794 7.975 -0.0220108 7.46306 1.27229 TIMING: 5094000 CPU: 13269.9, 0.00256729/step Wall: 13269.9, 0.00256729/step, 3.49865 hours remaining, 211.316406 MB of memory in use. ENERGY: 5094000 594.0950 1746.0354 1753.2585 97.3083 -212226.3206 18106.7706 0.0000 0.0000 34374.1430 -155554.7099 298.1104 -189928.8529 -155465.8288 298.4924 16.9792 47.7982 561985.8571 0.8116 0.7833 PRESSURE: 5095000 113.191 -24.1207 123.687 -24.1207 78.3963 -161.848 123.687 -161.848 -191.79 GPRESSURE: 5095000 136.557 -96.8466 190.888 -45.2235 132.98 -95.5597 137.178 -168.717 -171.82 PRESSAVG: 5095000 -7.8804 17.2693 -22.1362 17.2693 0.579685 7.75749 -22.1362 7.75755 10.9935 GPRESSAVG: 5095000 -7.68488 17.4067 -21.9314 17.2662 0.594785 7.61803 -22.7527 7.86837 10.7631 TIMING: 5095000 CPU: 13272.5, 0.0025632/step Wall: 13272.5, 0.0025632/step, 3.49236 hours remaining, 211.316406 MB of memory in use. ENERGY: 5095000 562.5743 1778.8014 1720.9308 99.9270 -212173.7689 18171.9338 0.0000 0.0000 34625.1240 -155214.4775 300.2870 -189839.6016 -155123.0098 298.8820 -0.0677 32.5721 561610.5076 1.2309 1.2243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5095000 WRITING COORDINATES TO DCD FILE MD.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 -111.682 74.0969 -36.2508 74.0964 -165.424 116.896 -36.2488 116.896 102.412 GPRESSURE: 5096000 -101.797 72.3396 2.7702 144.801 -129.652 103.456 -96.8908 104.046 161.626 PRESSAVG: 5096000 -20.5195 16.674 -14.8831 16.674 -22.7596 -26.6246 -14.8831 -26.6247 37.456 GPRESSAVG: 5096000 -20.9753 16.0968 -15.3009 17.1938 -22.7845 -26.567 -14.6594 -26.5815 37.6896 TIMING: 5096000 CPU: 13275.1, 0.00265021/step Wall: 13275.1, 0.00265021/step, 3.61018 hours remaining, 211.316406 MB of memory in use. ENERGY: 5096000 591.9321 1756.5811 1743.8408 98.0729 -212427.6059 18240.9784 0.0000 0.0000 34600.6024 -155395.5983 300.0744 -189996.2007 -155303.0994 299.3189 -58.2311 -23.2742 562134.5907 -1.9411 -2.0234 LDB: ============= START OF LOAD BALANCING ============== 13279.1 LDB: ============== END OF LOAD BALANCING =============== 13279.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13279.1 LDB: ============= START OF LOAD BALANCING ============== 13279.4 LDB: Largest compute 5840 load 0.027253 is 22.8% of average load 0.119390 LDB: Average compute 0.001335 is 1.1% of average load 0.119390 LDB: TIME 13279.4 LOAD: AVG 0.11939 MAX 0.163439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.285 MB LDB: TIME 13279.4 LOAD: AVG 0.11939 MAX 0.163439 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.285 MB LDB: TIME 13279.4 LOAD: AVG 0.11939 MAX 0.163439 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13279.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13279.4 PRESSURE: 5097000 18.5433 -40.035 -1.63126 -40.034 202.219 -279.631 -1.6313 -279.631 228.776 GPRESSURE: 5097000 97.2524 -61.5299 -36.9212 -47.5978 183.914 -294.471 3.09497 -309.885 254.773 PRESSAVG: 5097000 11.7693 -4.6085 -0.44687 -4.60848 -15.5387 -3.96122 -0.446889 -3.96122 5.39936 GPRESSAVG: 5097000 12.1078 -4.4461 -0.44806 -4.82736 -15.5715 -3.62527 -0.632615 -4.2135 5.31848 TIMING: 5097000 CPU: 13277.7, 0.0025734/step Wall: 13277.7, 0.0025734/step, 3.50482 hours remaining, 211.886719 MB of memory in use. ENERGY: 5097000 586.0904 1720.6961 1736.0272 101.4358 -212794.6277 18449.9755 0.0000 0.0000 34687.9926 -155512.4102 300.8323 -190200.4027 -155422.4653 299.2734 149.8460 178.6466 561023.7542 0.5433 0.6183 PRESSURE: 5098000 174.598 135.159 -26.3495 135.159 -118.702 38.4111 -26.3502 38.4125 214.226 GPRESSURE: 5098000 178.08 144.739 -55.1843 112.15 -50.9449 28.9372 7.60189 -3.22007 247.655 PRESSAVG: 5098000 -14.2395 19.4787 1.09607 19.4787 -2.64092 -5.72714 1.09609 -5.72717 34.7679 GPRESSAVG: 5098000 -14.1588 19.6525 1.05046 19.2502 -2.51205 -6.15495 1.34085 -5.98455 34.739 TIMING: 5098000 CPU: 13280.2, 0.00256317/step Wall: 13280.2, 0.00256317/step, 3.49018 hours remaining, 211.957031 MB of memory in use. ENERGY: 5098000 558.2203 1803.1881 1726.8878 103.4011 -212509.4896 18516.6263 0.0000 0.0000 34529.7588 -155271.4071 299.4600 -189801.1659 -155181.9727 299.2762 90.0407 124.9300 561545.4788 5.9625 6.0227 PRESSURE: 5099000 17.7947 41.5535 0.460847 41.5527 -254.303 -118.848 0.461628 -118.847 -45.4106 GPRESSURE: 5099000 109.998 57.3351 8.89236 53.9277 -258.498 -127.993 -26.8892 -6.93343 -37.6509 PRESSAVG: 5099000 -3.78849 52.98 -10.885 52.98 -26.3079 38.4176 -10.885 38.4176 20.5321 GPRESSAVG: 5099000 -3.39329 52.5673 -10.6767 53.3022 -26.3439 38.3469 -10.8908 38.8708 20.2319 TIMING: 5099000 CPU: 13282.8, 0.00256465/step Wall: 13282.8, 0.00256465/step, 3.49148 hours remaining, 211.957031 MB of memory in use. ENERGY: 5099000 596.9659 1761.4564 1752.2430 99.2944 -212708.2964 18301.5806 0.0000 0.0000 34696.3251 -155500.4310 300.9045 -190196.7560 -155407.6203 299.6610 -93.9729 -62.0505 562116.6926 -3.1881 -3.1684 PRESSURE: 5100000 -33.1593 -4.45273 -45.3036 -4.45223 91.4417 17.565 -45.3039 17.5643 325.052 GPRESSURE: 5100000 -1.82505 30.634 -85.3317 -49.3924 168.108 -30.8216 -44.6498 -5.55521 319.476 PRESSAVG: 5100000 -30.1374 14.8835 9.44778 14.8835 -28.5812 -19.9723 9.44778 -19.9723 67.1933 GPRESSAVG: 5100000 -30.414 15.1887 9.18055 14.7275 -28.6865 -19.7926 9.11545 -20.1506 67.3993 TIMING: 5100000 CPU: 13285.4, 0.00256316/step Wall: 13285.4, 0.00256316/step, 3.48875 hours remaining, 211.957031 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: 5100000 602.0568 1749.0153 1720.0439 88.2890 -212627.6784 18579.4604 0.0000 0.0000 34569.9479 -155318.8652 299.8085 -189888.8131 -155231.6907 298.9328 127.7781 161.9196 563121.6484 2.8249 2.7663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5100000 WRITING COORDINATES TO DCD FILE MD.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 ============== 13289.4 LDB: ============== END OF LOAD BALANCING =============== 13289.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13289.4 LDB: ============= START OF LOAD BALANCING ============== 13289.7 LDB: Largest compute 5840 load 0.026655 is 22.3% of average load 0.119357 LDB: Average compute 0.001328 is 1.1% of average load 0.119357 LDB: TIME 13289.7 LOAD: AVG 0.119357 MAX 0.16118 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.918 MB LDB: TIME 13289.7 LOAD: AVG 0.119357 MAX 0.16118 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: TIME 13289.7 LOAD: AVG 0.119357 MAX 0.16118 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: ============== END OF LOAD BALANCING =============== 13289.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13289.7 PRESSURE: 5101000 163.408 123.013 38.0991 123.013 -63.7012 -51.5274 38.0997 -51.5277 23.1848 GPRESSURE: 5101000 157.821 76.5042 0.644751 178.784 -16.3747 -35.2579 46.3718 -101.012 69.0529 PRESSAVG: 5101000 -20.656 10.2714 -15.5917 10.2714 23.3385 -32.3517 -15.5917 -32.3517 -0.854804 GPRESSAVG: 5101000 -20.7793 10.2271 -15.6051 10.3046 23.2195 -32.3024 -15.1961 -32.039 -0.638218 TIMING: 5101000 CPU: 13288, 0.00260449/step Wall: 13288, 0.00260449/step, 3.54428 hours remaining, 211.046875 MB of memory in use. ENERGY: 5101000 573.9325 1752.6057 1720.0255 96.5691 -212083.4156 18237.4991 0.0000 0.0000 34375.4032 -155327.3805 298.1213 -189702.7837 -155233.0059 299.5526 40.9640 70.1664 561540.7201 0.6093 0.6007 PRESSURE: 5102000 -214.509 64.5427 -33.9609 64.5424 32.4054 -120.47 -33.9613 -120.469 2.82758 GPRESSURE: 5102000 -162.448 65.7134 6.04966 27.6102 65.222 -106.728 -22.4005 -52.1667 21.908 PRESSAVG: 5102000 -7.66862 -18.0862 13.5748 -18.0862 21.1982 7.55641 13.5748 7.55641 -4.57296 GPRESSAVG: 5102000 -7.64033 -18.0551 13.8405 -18.0816 21.4046 7.43669 13.451 7.44139 -4.87356 TIMING: 5102000 CPU: 13290.5, 0.00256287/step Wall: 13290.5, 0.00256287/step, 3.48693 hours remaining, 211.246094 MB of memory in use. ENERGY: 5102000 611.6557 1800.5080 1715.2473 98.7089 -212047.5746 18043.9733 0.0000 0.0000 34475.2588 -155302.2227 298.9873 -189777.4815 -155206.0620 298.9327 -59.7585 -25.1059 562400.5786 2.9855 2.9636 PRESSURE: 5103000 -36.0531 183.809 119.447 183.808 309.273 -96.538 119.446 -96.5394 143.462 GPRESSURE: 5103000 -59.8677 221.869 129.384 67.2101 369.835 -109.203 198.551 -86.6122 206.308 PRESSAVG: 5103000 -23.8122 8.21271 44.8253 8.21273 -1.2786 6.27267 44.8253 6.2727 16.2646 GPRESSAVG: 5103000 -23.8465 8.33487 45.3796 7.26332 -1.31789 5.95896 44.6599 6.56605 16.5288 TIMING: 5103000 CPU: 13293.1, 0.00255954/step Wall: 13293.1, 0.00255954/step, 3.48168 hours remaining, 211.246094 MB of memory in use. ENERGY: 5103000 608.9803 1779.3467 1730.0217 104.1242 -212803.2042 18592.1041 0.0000 0.0000 34780.8837 -155207.7435 301.6379 -189988.6273 -155112.9581 299.7712 138.8939 172.0920 561525.6947 -2.9421 -2.8785 PRESSURE: 5104000 69.3504 -20.7338 -128.63 -20.7325 -15.303 34.551 -128.629 34.5495 -108.409 GPRESSURE: 5104000 103.748 -50.3692 -194.356 -75.5656 14.4963 63.403 -119.026 38.7337 -83.5088 PRESSAVG: 5104000 18.237 -7.94361 -19.9045 -7.94365 -33.1918 4.60999 -19.9045 4.60997 1.74292 GPRESSAVG: 5104000 18.7622 -8.20566 -20.5633 -7.3221 -33.4994 4.67206 -20.1087 4.16111 1.59178 TIMING: 5104000 CPU: 13295.7, 0.00256792/step Wall: 13295.7, 0.00256792/step, 3.49237 hours remaining, 211.246094 MB of memory in use. ENERGY: 5104000 604.6375 1779.3357 1738.9853 98.2281 -212536.1414 18360.8115 0.0000 0.0000 34614.8810 -155339.2623 300.1982 -189954.1433 -155247.2288 299.9687 -18.1205 11.5786 562139.3511 -4.4039 -4.3818 LDB: ============= START OF LOAD BALANCING ============== 13299.7 LDB: ============== END OF LOAD BALANCING =============== 13299.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13299.7 LDB: ============= START OF LOAD BALANCING ============== 13300 LDB: Largest compute 5840 load 0.025975 is 21.8% of average load 0.119348 LDB: Average compute 0.001331 is 1.1% of average load 0.119348 LDB: TIME 13300 LOAD: AVG 0.119348 MAX 0.162276 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.02 MB LDB: TIME 13300 LOAD: AVG 0.119348 MAX 0.162276 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.02 MB LDB: TIME 13300 LOAD: AVG 0.119348 MAX 0.162276 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13300 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 PRESSURE: 5105000 26.5142 72.323 68.1672 72.3243 -228.217 -17.5385 68.1668 -17.5377 28.305 GPRESSURE: 5105000 33.0557 113.917 43.1627 71.2317 -187.523 62.0914 4.05335 -95.7837 93.8879 PRESSAVG: 5105000 -9.74071 -9.67666 -2.52379 -9.67665 18.1217 24.0226 -2.52379 24.0225 2.38795 GPRESSAVG: 5105000 -9.9882 -9.83295 -2.4965 -9.38637 18.5353 24.5881 -2.38584 23.9238 2.32673 TIMING: 5105000 CPU: 13298.2, 0.00257734/step Wall: 13298.2, 0.00257734/step, 3.50446 hours remaining, 211.832031 MB of memory in use. ENERGY: 5105000 632.0160 1777.2253 1723.8599 101.1641 -212190.0081 18264.8636 0.0000 0.0000 34606.1809 -155084.6982 300.1227 -189690.8791 -154988.7119 299.7793 -57.7994 -20.1931 563497.1554 3.5897 3.6246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5105000 WRITING COORDINATES TO DCD FILE MD.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 -502.911 -17.1868 148.278 -17.1874 -229.769 166.982 148.278 166.982 -120.443 GPRESSURE: 5106000 -451.457 -27.8837 143.936 42.8758 -187.996 118.27 99.7478 137.344 -116.375 PRESSAVG: 5106000 6.99044 14.1744 4.63137 14.1744 30.0487 -19.5025 4.63142 -19.5024 -31.8195 GPRESSAVG: 5106000 7.01526 14.3534 4.75151 14.0519 29.8754 -19.8515 4.46966 -19.0984 -31.9247 TIMING: 5106000 CPU: 13300.8, 0.0025906/step Wall: 13300.8, 0.0025906/step, 3.52178 hours remaining, 211.832031 MB of memory in use. ENERGY: 5106000 645.4880 1784.0201 1737.5057 110.8216 -212002.4178 17979.3664 0.0000 0.0000 34527.3568 -155217.8592 299.4391 -189745.2160 -155122.1508 299.5828 -284.3742 -251.9428 562899.1362 1.7399 1.6553 PRESSURE: 5107000 -27.637 -165.588 31.1512 -165.589 158.632 68.7351 31.1524 68.7367 -168.33 GPRESSURE: 5107000 -9.75899 -130.773 23.0229 -220.411 182.433 68.8251 159.496 75.2423 -113.194 PRESSAVG: 5107000 2.45867 -3.6418 21.417 -3.64182 -8.69621 23.4887 21.417 23.4887 -7.0885 GPRESSAVG: 5107000 2.69498 -3.49257 21.0877 -3.75459 -9.08744 23.4902 21.8017 23.6893 -7.02574 TIMING: 5107000 CPU: 13303.4, 0.00256569/step Wall: 13303.4, 0.00256569/step, 3.4872 hours remaining, 211.832031 MB of memory in use. ENERGY: 5107000 581.1960 1791.0012 1759.2159 99.5596 -212305.5455 18191.5169 0.0000 0.0000 34508.5883 -155374.4677 299.2764 -189883.0560 -155279.9752 299.4490 -12.4451 19.8266 561264.4169 -4.4420 -4.4727 PRESSURE: 5108000 99.2734 -21.8494 52.7562 -21.8487 116.018 -69.5877 52.7574 -69.5878 -157.023 GPRESSURE: 5108000 134.348 57.2241 132.048 -35.5532 179.704 -65.2068 20.7721 -76.6799 -141.492 PRESSAVG: 5108000 -27.4549 13.9644 9.50436 13.9644 8.97612 -5.405 9.50437 -5.405 22.1945 GPRESSAVG: 5108000 -27.8316 13.6898 9.85855 14.1825 9.2454 -5.33066 9.14145 -5.65722 22.4243 TIMING: 5108000 CPU: 13306, 0.00255798/step Wall: 13306, 0.00255798/step, 3.47601 hours remaining, 211.832031 MB of memory in use. ENERGY: 5108000 612.0664 1773.1759 1782.0436 101.4868 -212675.6579 18417.9749 0.0000 0.0000 34427.4727 -155561.4376 298.5729 -189988.9103 -155466.3236 299.1241 19.4228 57.5196 560525.2954 1.2386 1.2794 LDB: ============= START OF LOAD BALANCING ============== 13310 LDB: ============== END OF LOAD BALANCING =============== 13310 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13310 LDB: ============= START OF LOAD BALANCING ============== 13310.2 LDB: Largest compute 5840 load 0.027412 is 23.0% of average load 0.119339 LDB: Average compute 0.001332 is 1.1% of average load 0.119339 LDB: TIME 13310.2 LOAD: AVG 0.119339 MAX 0.162971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.348 MB LDB: TIME 13310.2 LOAD: AVG 0.119339 MAX 0.162971 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.418 MB LDB: TIME 13310.2 LOAD: AVG 0.119339 MAX 0.162971 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.418 MB LDB: ============== END OF LOAD BALANCING =============== 13310.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13310.3 PRESSURE: 5109000 248.658 -65.7627 41.7326 -65.7627 82.265 -139.604 41.7316 -139.602 -31.5218 GPRESSURE: 5109000 297.796 -24.8363 25.1492 -101.127 105.084 -93.3782 23.586 -145.956 9.02139 PRESSAVG: 5109000 -0.0507423 -10.8518 -3.9775 -10.8518 9.38837 -4.26963 -3.97752 -4.26961 -12.6652 GPRESSAVG: 5109000 -0.315805 -10.6481 -3.46245 -10.9956 9.60698 -4.50435 -4.33603 -4.07495 -12.6795 TIMING: 5109000 CPU: 13308.5, 0.00257961/step Wall: 13308.5, 0.00257961/step, 3.50469 hours remaining, 212.601562 MB of memory in use. ENERGY: 5109000 548.5864 1780.3948 1734.1953 109.0759 -212789.3074 18455.8392 0.0000 0.0000 34376.8710 -155784.3448 298.1341 -190161.2158 -155695.1889 298.3689 99.8003 137.3006 561174.2246 -1.1092 -1.1294 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5110000 WRITING COORDINATES TO RESTART FILE AT STEP 5110000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5110000 106.456 -101.874 16.6789 -101.872 190.64 -52.6155 16.6791 -52.616 -70.6 GPRESSURE: 5110000 133.428 -102.424 77.3791 -54.797 235.491 -69.9911 -94.9747 -75.7358 -41.7223 PRESSAVG: 5110000 5.83094 36.0197 21.3793 36.0197 7.61332 -15.964 21.3793 -15.964 -17.3145 GPRESSAVG: 5110000 6.28807 35.7459 20.7003 36.2456 7.36263 -16.1965 21.4508 -16.0993 -17.4004 TIMING: 5110000 CPU: 13311.2, 0.00266335/step Wall: 13311.2, 0.00266335/step, 3.61772 hours remaining, 212.601562 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: 5110000 570.7113 1746.5410 1745.2683 106.1506 -212673.5358 18664.9291 0.0000 0.0000 34396.8285 -155443.1070 298.3071 -189839.9355 -155355.5984 298.9923 75.4986 109.0657 562273.6594 -1.2901 -1.2499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5110000 WRITING VELOCITIES TO RESTART FILE AT STEP 5110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5111000 -24.6401 67.2911 50.1377 67.2913 88.6016 104.183 50.1377 104.183 109.209 GPRESSURE: 5111000 9.86196 74.0225 11.749 111.293 149.807 59.8558 17.1834 161.613 120.162 PRESSAVG: 5111000 -35.2881 23.9994 20.9301 23.9994 -2.00056 -37.943 20.9301 -37.943 25.7744 GPRESSAVG: 5111000 -35.2744 23.9992 21.2296 23.9738 -1.96796 -37.5128 20.4918 -38.1849 25.8949 TIMING: 5111000 CPU: 13313.8, 0.00257771/step Wall: 13313.8, 0.00257771/step, 3.50067 hours remaining, 212.601562 MB of memory in use. ENERGY: 5111000 565.8225 1850.3010 1733.3694 102.8761 -212217.4559 18418.8647 0.0000 0.0000 34096.0754 -155450.1469 295.6988 -189546.2223 -155356.6935 298.4485 57.7236 93.2771 561470.2576 -3.8381 -3.7825 PRESSURE: 5112000 76.8622 -33.1366 -42.1954 -33.1368 172.896 -53.734 -42.1959 -53.7335 -183.77 GPRESSURE: 5112000 93.5697 -7.27716 -83.5815 -120.539 206.126 -85.922 -25.8452 13.7242 -139.357 PRESSAVG: 5112000 -15.6276 -8.98245 10.5914 -8.9825 5.01781 3.73421 10.5914 3.73424 24.1717 GPRESSAVG: 5112000 -15.6444 -8.88579 10.4994 -9.36298 5.28825 3.60386 10.3149 4.10894 23.8488 TIMING: 5112000 CPU: 13316.3, 0.00257343/step Wall: 13316.3, 0.00257343/step, 3.49415 hours remaining, 212.601562 MB of memory in use. ENERGY: 5112000 627.4543 1744.1070 1746.2751 97.0091 -212598.2755 18334.2588 0.0000 0.0000 34586.4434 -155462.7277 299.9516 -190049.1711 -155377.3239 299.1780 21.9961 53.4461 560831.7191 4.5206 4.4976 LDB: ============= START OF LOAD BALANCING ============== 13320.4 LDB: ============== END OF LOAD BALANCING =============== 13320.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13320.4 LDB: ============= START OF LOAD BALANCING ============== 13320.6 LDB: Largest compute 5840 load 0.027099 is 22.7% of average load 0.119342 LDB: Average compute 0.001330 is 1.1% of average load 0.119342 LDB: TIME 13320.6 LOAD: AVG 0.119342 MAX 0.163183 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.641 MB LDB: TIME 13320.6 LOAD: AVG 0.119342 MAX 0.163183 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: TIME 13320.6 LOAD: AVG 0.119342 MAX 0.163183 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13320.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13320.7 PRESSURE: 5113000 56.7761 -75.1179 -32.966 -75.118 -250.379 -3.77755 -32.9667 -3.77608 -45.0323 GPRESSURE: 5113000 95.1766 -81.7024 27.5223 -78.776 -224.289 -65.5476 30.7578 9.65696 -10.2946 PRESSAVG: 5113000 -21.5712 -22.2142 -1.38821 -22.2142 11.3264 9.62021 -1.3882 9.62023 13.4157 GPRESSAVG: 5113000 -21.2587 -22.0046 -1.2824 -22.1065 11.1614 9.65866 -0.886734 9.02816 13.2986 TIMING: 5113000 CPU: 13318.9, 0.00258349/step Wall: 13318.9, 0.00258349/step, 3.50709 hours remaining, 211.753906 MB of memory in use. ENERGY: 5113000 597.3948 1758.4013 1758.0339 95.9807 -212543.6319 18372.0483 0.0000 0.0000 34406.8779 -155554.8951 298.3943 -189961.7730 -155454.1494 299.1146 -79.5450 -46.4690 562564.7657 1.0570 1.0671 PRESSURE: 5114000 40.7709 1.86792 4.0752 1.86827 258.37 35.2402 4.07425 35.2406 388.727 GPRESSURE: 5114000 96.1251 -16.7249 55.1493 -2.02708 293.337 58.6683 -80.6547 -10.9681 403.25 PRESSAVG: 5114000 28.606 -33.8853 10.0353 -33.8853 -13.3985 3.01208 10.0352 3.01213 0.905221 GPRESSAVG: 5114000 28.4679 -34.0079 10.3349 -33.721 -13.4979 3.1534 9.59784 3.42125 1.28262 TIMING: 5114000 CPU: 13321.5, 0.00256182/step Wall: 13321.5, 0.00256182/step, 3.47696 hours remaining, 211.953125 MB of memory in use. ENERGY: 5114000 608.0764 1768.7596 1760.6988 102.8667 -212616.5911 18687.7216 0.0000 0.0000 34292.8186 -155395.6493 297.4051 -189688.4679 -155304.0878 298.7050 229.2892 264.2374 562167.9622 5.3709 5.4175 PRESSURE: 5115000 26.5322 -317.999 203.648 -317.999 77.5433 -67.4267 203.647 -67.4278 229.058 GPRESSURE: 5115000 38.262 -288.692 197.194 -252.877 133.604 -51.7672 140.47 -77.1915 261.794 PRESSAVG: 5115000 19.4698 -34.1001 19.0821 -34.1001 -1.57211 6.96755 19.0821 6.96757 -1.54516 GPRESSAVG: 5115000 19.4619 -33.8943 18.6923 -34.2256 -1.57478 7.43459 19.3624 6.7472 -1.70563 TIMING: 5115000 CPU: 13324.1, 0.00257667/step Wall: 13324.1, 0.00257667/step, 3.4964 hours remaining, 211.953125 MB of memory in use. ENERGY: 5115000 606.8061 1812.2505 1729.2618 94.5217 -212412.2833 18496.8673 0.0000 0.0000 34246.8799 -155425.6960 297.0067 -189672.5759 -155332.6897 298.7089 111.0446 144.5536 561723.1734 5.4509 5.3938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5115000 WRITING COORDINATES TO DCD FILE MD.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 258.179 -110.836 8.83919 -110.836 -183.803 122.387 8.83981 122.387 223.143 GPRESSURE: 5116000 281.983 -183.08 -94.6392 -48.1436 -133.832 165.14 46.5101 75.5954 257.813 PRESSAVG: 5116000 -23.8128 -12.8677 -21.4215 -12.8676 23.8865 14.5037 -21.4215 14.5037 18.1719 GPRESSAVG: 5116000 -24.073 -13.4868 -21.5442 -12.4935 24.1293 14.4257 -21.2401 14.4068 18.0979 TIMING: 5116000 CPU: 13326.7, 0.00258589/step Wall: 13326.7, 0.00258589/step, 3.50819 hours remaining, 211.953125 MB of memory in use. ENERGY: 5116000 599.5007 1831.9513 1717.4647 105.1643 -212871.9128 18530.6515 0.0000 0.0000 34480.2641 -155606.9162 299.0307 -190087.1804 -155520.6915 298.4270 99.1728 135.3213 559643.5866 6.0818 6.0514 LDB: ============= START OF LOAD BALANCING ============== 13330.7 LDB: ============== END OF LOAD BALANCING =============== 13330.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13330.7 LDB: ============= START OF LOAD BALANCING ============== 13331 LDB: Largest compute 5840 load 0.026223 is 22.0% of average load 0.119323 LDB: Average compute 0.001329 is 1.1% of average load 0.119323 LDB: TIME 13331 LOAD: AVG 0.119323 MAX 0.163257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.176 MB LDB: TIME 13331 LOAD: AVG 0.119323 MAX 0.163257 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: TIME 13331 LOAD: AVG 0.119323 MAX 0.163257 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13331 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13331 PRESSURE: 5117000 -340.421 -81.5286 -3.17754 -81.5294 105.789 -52.251 -3.17818 -52.2503 -138.174 GPRESSURE: 5117000 -303.211 -42.39 -24.4088 -113.631 133.94 7.10403 -19.6371 -28.1529 -94.8699 PRESSAVG: 5117000 4.87949 -10.0033 0.0686424 -10.0033 10.0929 13.667 0.0686331 13.667 -29.1275 GPRESSAVG: 5117000 4.99706 -9.93618 -0.339426 -10.2178 10.1992 13.7373 0.298411 13.807 -29.0666 TIMING: 5117000 CPU: 13329.2, 0.00258889/step Wall: 13329.2, 0.00258889/step, 3.51154 hours remaining, 210.609375 MB of memory in use. ENERGY: 5117000 593.0017 1788.6163 1759.5270 114.7771 -212328.0885 18202.7947 0.0000 0.0000 34564.0277 -155305.3442 299.7572 -189869.3718 -155210.5329 298.6352 -124.2687 -88.0471 562762.4912 -4.7184 -4.6235 PRESSURE: 5118000 45.2654 24.1751 68.6071 24.1754 -211.278 -1.85288 68.6061 -1.85156 184.707 GPRESSURE: 5118000 41.1657 48.401 41.7148 51.2949 -166.8 -63.1492 141.661 -76.4132 242.494 PRESSAVG: 5118000 -7.70495 -33.1391 12.508 -33.1391 7.8663 -21.4697 12.508 -21.4697 4.60454 GPRESSAVG: 5118000 -7.56209 -32.9923 13.0592 -33.0054 7.70144 -21.4894 12.301 -21.1878 4.76943 TIMING: 5118000 CPU: 13331.8, 0.00256837/step Wall: 13331.8, 0.00256837/step, 3.483 hours remaining, 210.609375 MB of memory in use. ENERGY: 5118000 564.8731 1799.1210 1738.0567 99.9389 -212340.9265 18301.8714 0.0000 0.0000 34688.2038 -155148.8616 300.8341 -189837.0654 -155060.0154 299.7871 6.2313 38.9530 563890.4074 1.5886 1.6363 PRESSURE: 5119000 -75.0362 28.0216 -114.461 28.0221 -122.038 -17.781 -114.461 -17.7799 -265.176 GPRESSURE: 5119000 -54.5714 74.5217 -55.0219 71.4911 -67.4741 -2.64349 -158.75 24.4798 -240.636 PRESSAVG: 5119000 16.6456 -15.5489 2.94341 -15.549 -39.0116 23.394 2.94341 23.3941 14.904 GPRESSAVG: 5119000 16.6455 -15.4012 2.84634 -15.903 -38.954 23.1059 2.39699 23.6516 15.0303 TIMING: 5119000 CPU: 13334.4, 0.00257298/step Wall: 13334.4, 0.00257298/step, 3.48853 hours remaining, 210.609375 MB of memory in use. ENERGY: 5119000 569.4034 1759.2214 1734.8045 104.2814 -211906.0562 17980.2026 0.0000 0.0000 34474.2257 -155283.9172 298.9784 -189758.1429 -155195.2559 299.6702 -154.0834 -120.8938 562348.5758 -2.4873 -2.4261 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 5120000 -43.2754 107.427 3.8666 107.427 -68.3825 63.6604 3.86695 63.6612 -8.41774 GPRESSURE: 5120000 42.4032 22.1397 -31.1548 32.353 -59.3237 115.255 68.4825 -8.79295 -1.35839 PRESSAVG: 5120000 -21.0201 23.6791 -22.8841 23.679 32.3058 8.87591 -22.8841 8.8759 2.72308 GPRESSAVG: 5120000 -20.9698 23.2121 -23.4127 23.8864 31.9714 9.39593 -22.3306 8.75496 2.68913 TIMING: 5120000 CPU: 13337, 0.00259939/step Wall: 13337, 0.00259939/step, 3.52362 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: 5120000 588.8050 1764.5689 1754.2995 108.2580 -212546.3798 18326.1403 0.0000 0.0000 34318.4471 -155685.8611 297.6274 -190004.3082 -155599.5929 299.0308 -40.0252 -6.0930 562988.4198 4.6696 4.5636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5120000 LDB: ============= START OF LOAD BALANCING ============== 13341 LDB: ============== END OF LOAD BALANCING =============== 13341 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13341 LDB: ============= START OF LOAD BALANCING ============== 13341.3 LDB: Largest compute 5840 load 0.027518 is 23.1% of average load 0.119324 LDB: Average compute 0.001332 is 1.1% of average load 0.119324 LDB: TIME 13341.3 LOAD: AVG 0.119324 MAX 0.165627 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.633 MB LDB: TIME 13341.3 LOAD: AVG 0.119324 MAX 0.165627 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.832 MB LDB: TIME 13341.3 LOAD: AVG 0.119324 MAX 0.165627 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.832 MB LDB: ============== END OF LOAD BALANCING =============== 13341.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13341.3 PRESSURE: 5121000 158.89 109.841 -167.577 109.843 -200.203 176.384 -167.578 176.384 132.209 GPRESSURE: 5121000 159.581 157.198 -166.777 88.2103 -168.756 145.571 -66.1684 277.234 186.995 PRESSAVG: 5121000 4.25614 6.01313 3.65231 6.01313 -17.8586 10.3047 3.65232 10.3047 16.348 GPRESSAVG: 5121000 4.18745 6.15296 3.88323 6.30009 -17.5739 9.93933 3.56098 10.409 16.0593 TIMING: 5121000 CPU: 13339.6, 0.00258975/step Wall: 13339.6, 0.00258975/step, 3.50983 hours remaining, 212.726562 MB of memory in use. ENERGY: 5121000 629.0313 1807.3074 1741.0941 82.6831 -212373.4628 18304.5251 0.0000 0.0000 34261.0291 -155547.7927 297.1294 -189808.8218 -155456.8198 298.3206 30.2986 59.2734 561165.6294 0.9152 0.8909 PRESSURE: 5122000 -1.33825 123.038 -16.7574 123.042 -10.4707 38.0718 -16.7569 38.072 -172.414 GPRESSURE: 5122000 34.5873 116.394 36.601 202.682 17.7521 -15.8668 46.9926 17.0759 -128.088 PRESSAVG: 5122000 14.0142 6.9552 32.4839 6.95523 -30.0208 20.3586 32.4839 20.3586 19.9168 GPRESSAVG: 5122000 13.8916 7.4788 32.7224 6.74971 -30.0005 20.3539 32.3455 20.5108 20.1254 TIMING: 5122000 CPU: 13342.1, 0.00256981/step Wall: 13342.1, 0.00256981/step, 3.4821 hours remaining, 212.734375 MB of memory in use. ENERGY: 5122000 583.1405 1766.0436 1737.8725 92.6119 -212724.0960 18235.4441 0.0000 0.0000 34572.2196 -155736.7638 299.8282 -190308.9834 -155635.4211 298.5114 -61.4076 -25.2496 559843.6022 1.3034 1.3389 PRESSURE: 5123000 9.0378 -75.5675 108.61 -75.5686 43.7953 27.9398 108.61 27.9393 21.0881 GPRESSURE: 5123000 15.9516 -131.435 159.394 -18.7107 98.5905 107.453 -2.98459 -24.9671 64.6223 PRESSAVG: 5123000 8.09779 17.1541 -20.5979 17.1541 -9.67726 9.75017 -20.598 9.75018 3.80918 GPRESSAVG: 5123000 7.99781 17.3972 -20.6715 17.1715 -9.94518 10.1199 -20.8435 9.95321 3.94627 TIMING: 5123000 CPU: 13344.7, 0.00257193/step Wall: 13344.7, 0.00257193/step, 3.48425 hours remaining, 212.734375 MB of memory in use. ENERGY: 5123000 600.1755 1758.4596 1729.5139 99.4923 -212972.7216 18315.5998 0.0000 0.0000 34509.8663 -155959.6142 299.2875 -190469.4805 -155867.7553 297.7487 24.6404 59.7215 560772.4478 0.7432 0.6663 PRESSURE: 5124000 19.1616 -58.4663 23.932 -58.4671 59.1913 158.857 23.9324 158.856 -208.028 GPRESSURE: 5124000 104.158 -63.9764 41.4649 -60.0132 56.06 96.1751 -28.2434 247.307 -187.392 PRESSAVG: 5124000 -9.19368 18.9024 4.11417 18.9024 -4.14413 -5.20203 4.11422 -5.20203 19.1922 GPRESSAVG: 5124000 -9.31918 18.4521 4.13048 18.8736 -3.90668 -5.37054 3.81027 -5.26226 19.0939 TIMING: 5124000 CPU: 13347.3, 0.00256391/step Wall: 13347.3, 0.00256391/step, 3.47267 hours remaining, 212.734375 MB of memory in use. ENERGY: 5124000 606.0051 1827.4503 1692.8006 95.3115 -212012.8426 18093.1298 0.0000 0.0000 34292.6457 -155405.4996 297.4036 -189698.1453 -155317.4196 298.2553 -43.2249 -9.0582 561127.9284 1.9515 1.9560 LDB: ============= START OF LOAD BALANCING ============== 13351.3 LDB: ============== END OF LOAD BALANCING =============== 13351.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13351.3 LDB: ============= START OF LOAD BALANCING ============== 13351.6 LDB: Largest compute 5840 load 0.027368 is 22.9% of average load 0.119335 LDB: Average compute 0.001333 is 1.1% of average load 0.119335 LDB: TIME 13351.6 LOAD: AVG 0.119335 MAX 0.162697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.547 MB LDB: TIME 13351.6 LOAD: AVG 0.119335 MAX 0.162697 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: TIME 13351.6 LOAD: AVG 0.119335 MAX 0.162697 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13351.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13351.6 WRITING COORDINATES TO DCD FILE MD.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: 5125000 -7.8724 87.6054 17.2381 87.6055 -188.209 -7.9496 17.2385 -7.94821 -67.9366 GPRESSURE: 5125000 -11.1179 25.183 2.08155 120.175 -157.402 33.7555 11.7034 -110.001 15.5942 PRESSAVG: 5125000 27.2662 -3.54981 -2.9143 -3.54981 -16.8118 -16.8883 -2.9143 -16.8884 -0.0453532 GPRESSAVG: 5125000 27.2146 -3.79498 -3.15947 -3.13515 -16.8863 -16.5459 -2.7182 -17.1474 0.161656 TIMING: 5125000 CPU: 13350, 0.00267326/step Wall: 13350, 0.00267326/step, 3.62003 hours remaining, 209.722656 MB of memory in use. ENERGY: 5125000 623.5504 1769.2325 1735.8470 99.1116 -212670.2207 18289.7369 0.0000 0.0000 34608.2964 -155544.4458 300.1411 -190152.7423 -155459.9240 299.3472 -88.0059 -50.9754 560370.2522 3.4697 3.4966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5125000 PRESSURE: 5126000 73.155 -40.5425 -57.1348 -40.5423 72.839 124.077 -57.1335 124.079 249.948 GPRESSURE: 5126000 80.1105 -97.8865 -80.9722 7.34339 140.645 165.248 0.412729 213.062 274.765 PRESSAVG: 5126000 20.0887 22.2615 -35.1792 22.2615 -5.25754 -12.1108 -35.1792 -12.1108 -14.7435 GPRESSAVG: 5126000 19.9663 22.9306 -35.3767 21.7092 -5.16869 -12.3915 -35.0681 -12.1415 -14.4234 TIMING: 5126000 CPU: 13352.5, 0.00257123/step Wall: 13352.5, 0.00257123/step, 3.48116 hours remaining, 209.722656 MB of memory in use. ENERGY: 5126000 599.5949 1818.0666 1743.0679 115.6403 -212709.3296 18491.7544 0.0000 0.0000 34538.7550 -155402.4504 299.5380 -189941.2054 -155309.5698 299.3030 131.9807 165.1736 560984.3907 0.0292 0.1247 PRESSURE: 5127000 -33.2457 -187.994 -103.896 -187.995 -93.7126 -130.624 -103.896 -130.625 -54.3103 GPRESSURE: 5127000 27.0229 -137.495 -71.625 -225.042 -39.022 -139.156 -68.6466 -139.946 -54.9384 PRESSAVG: 5127000 7.37814 -14.9698 -3.38218 -14.9698 -10.4328 -9.7745 -3.38218 -9.7745 9.99628 GPRESSAVG: 5127000 7.52266 -15.1505 -3.03011 -14.5439 -10.4488 -9.55158 -3.40429 -9.77609 9.99127 TIMING: 5127000 CPU: 13355.1, 0.00257584/step Wall: 13355.1, 0.00257584/step, 3.48668 hours remaining, 209.722656 MB of memory in use. ENERGY: 5127000 605.1314 1772.1832 1715.6367 90.7326 -211762.6978 17937.7843 0.0000 0.0000 34551.5299 -155089.6997 299.6488 -189641.2296 -155005.7172 299.7847 -60.4229 -22.3125 561757.5073 2.3139 2.3550 PRESSURE: 5128000 -246.685 17.7732 -30.8267 17.7736 -187.882 87.8662 -30.8277 87.8662 6.08618 GPRESSURE: 5128000 -144.892 62.723 -8.00013 12.6653 -188.473 93.6303 -38.7408 58.1009 14.3275 PRESSAVG: 5128000 -6.03912 -29.9648 -16.4635 -29.9648 -2.55785 40.81 -16.4635 40.81 26.072 GPRESSAVG: 5128000 -6.22731 -29.9479 -16.262 -30.1221 -2.27564 40.541 -17.0483 40.5143 25.9946 TIMING: 5128000 CPU: 13357.7, 0.00256552/step Wall: 13357.7, 0.00256552/step, 3.472 hours remaining, 209.722656 MB of memory in use. ENERGY: 5128000 590.8081 1774.5424 1730.3157 103.6664 -212240.7415 18147.9497 0.0000 0.0000 34498.4086 -155395.0505 299.1881 -189893.4592 -155298.7937 299.5111 -142.8269 -106.3458 562526.1883 5.8250 5.8306 LDB: ============= START OF LOAD BALANCING ============== 13361.7 LDB: ============== END OF LOAD BALANCING =============== 13361.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13361.7 LDB: ============= START OF LOAD BALANCING ============== 13362 LDB: Largest compute 5840 load 0.028021 is 23.5% of average load 0.119283 LDB: Average compute 0.001334 is 1.1% of average load 0.119283 LDB: TIME 13362 LOAD: AVG 0.119283 MAX 0.161624 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.77 MB LDB: TIME 13362 LOAD: AVG 0.119283 MAX 0.161624 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: TIME 13362 LOAD: AVG 0.119283 MAX 0.161624 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13362 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13362 PRESSURE: 5129000 -94.9073 69.0473 57.3401 69.0481 26.8137 7.08777 57.3391 7.08765 -22.4352 GPRESSURE: 5129000 -27.8941 0.734488 31.9688 28.0181 54.7934 -36.725 72.3417 -63.5486 -15.8631 PRESSAVG: 5129000 -25.4643 -25.6083 -7.15573 -25.6084 -4.88768 13.8921 -7.15571 13.8921 19.8006 GPRESSAVG: 5129000 -25.467 -25.6163 -6.64469 -25.6141 -4.83059 13.7768 -6.44498 14.0114 19.9628 TIMING: 5129000 CPU: 13360.2, 0.00258154/step Wall: 13360.2, 0.00258154/step, 3.49296 hours remaining, 210.234375 MB of memory in use. ENERGY: 5129000 607.1509 1797.1034 1711.9879 98.3068 -212682.6473 18335.3688 0.0000 0.0000 34421.7355 -155710.9940 298.5231 -190132.7295 -155619.0584 298.0548 -30.1763 3.6788 560263.8639 -3.5171 -3.4449 PRESSURE: 5130000 -28.8446 51.3749 29.1785 51.3755 196.771 -157.073 29.1797 -157.074 49.2444 GPRESSURE: 5130000 -66.8415 85.5859 -4.84396 51.2264 243.996 -119.001 46.0021 -107.483 151.136 PRESSAVG: 5130000 -20.7319 -33.6128 4.04761 -33.6128 5.03538 -35.3133 4.04763 -35.3133 19.758 GPRESSAVG: 5130000 -20.7758 -33.7601 3.78568 -33.4785 4.91033 -35.5346 3.7898 -35.2977 19.9441 TIMING: 5130000 CPU: 13362.8, 0.00257013/step Wall: 13362.8, 0.00257013/step, 3.47682 hours remaining, 210.234375 MB of memory 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 564.4482 1801.9075 1766.0007 113.2284 -212720.6092 18227.8374 0.0000 0.0000 34771.5581 -155475.6288 301.5570 -190247.1870 -155380.9944 299.2167 72.3903 109.4302 559386.9525 1.3538 1.3595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5130000 WRITING COORDINATES TO DCD FILE MD.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 -52.7608 29.915 34.1715 29.9163 290.738 -18.8909 34.1718 -18.89 -39.3104 GPRESSURE: 5131000 -55.2809 75.8675 17.6636 65.9221 387.346 73.916 26.1634 -36.7641 -28.9354 PRESSAVG: 5131000 -15.7582 -14.0702 -19.6368 -14.0702 -20.3863 18.3867 -19.6368 18.3867 50.3774 GPRESSAVG: 5131000 -15.747 -13.8731 -19.8811 -14.07 -20.1454 18.4203 -19.985 18.5473 50.0096 TIMING: 5131000 CPU: 13365.4, 0.00259258/step Wall: 13365.4, 0.00259258/step, 3.50647 hours remaining, 210.234375 MB of memory in use. ENERGY: 5131000 581.6395 1782.3721 1742.5524 117.7633 -212659.0586 18387.5161 0.0000 0.0000 34460.1694 -155587.0459 298.8565 -190047.2152 -155489.4816 299.2319 66.2221 101.0434 561274.7940 4.7443 4.7057 PRESSURE: 5132000 -7.46501 91.1078 -129.782 91.1063 31.1221 156.606 -129.783 156.605 -183.504 GPRESSURE: 5132000 -48.9148 168.395 -89.9739 42.1841 64.6676 163.031 -109.789 16.7635 -71.7324 PRESSAVG: 5132000 17.9352 -11.1696 -3.52174 -11.1696 -16.3559 -0.0377687 -3.52173 -0.0378222 -2.91082 GPRESSAVG: 5132000 17.8947 -11.0246 -3.39811 -11.2342 -16.7358 -0.00783237 -2.82425 -0.265189 -2.73253 TIMING: 5132000 CPU: 13368, 0.00257197/step Wall: 13368, 0.00257197/step, 3.47787 hours remaining, 210.234375 MB of memory in use. ENERGY: 5132000 570.6355 1836.2047 1724.6578 90.5156 -211899.2658 17981.8804 0.0000 0.0000 34308.5621 -155386.8098 297.5416 -189695.3718 -155299.8061 299.0004 -53.2821 -18.6599 562406.4147 -0.4438 -0.5245 LDB: ============= START OF LOAD BALANCING ============== 13372 LDB: ============== END OF LOAD BALANCING =============== 13372 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13372 LDB: ============= START OF LOAD BALANCING ============== 13372.3 LDB: Largest compute 5840 load 0.026169 is 21.9% of average load 0.119301 LDB: Average compute 0.001333 is 1.1% of average load 0.119301 LDB: TIME 13372.3 LOAD: AVG 0.119301 MAX 0.164721 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.77 MB LDB: TIME 13372.3 LOAD: AVG 0.119301 MAX 0.164721 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: TIME 13372.3 LOAD: AVG 0.119301 MAX 0.164721 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13372.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13372.3 PRESSURE: 5133000 162.698 36.6683 83.9778 36.669 98.4803 -19.306 83.9781 -19.3058 89.3776 GPRESSURE: 5133000 193.536 36.2208 94.7444 60.3227 136.07 -5.9416 162.673 -24.2039 108.014 PRESSAVG: 5133000 31.5187 18.7484 5.54589 18.7484 13.3256 -2.81693 5.54587 -2.81697 -22.7229 GPRESSAVG: 5133000 31.4035 18.48 5.72342 18.9388 13.6457 -2.41622 5.07642 -3.06449 -22.9527 TIMING: 5133000 CPU: 13370.6, 0.00258119/step Wall: 13370.6, 0.00258119/step, 3.48962 hours remaining, 212.289062 MB of memory in use. ENERGY: 5133000 586.4669 1786.5326 1725.7936 103.5054 -212611.0790 18412.6727 0.0000 0.0000 34302.1272 -155693.9806 297.4858 -189996.1077 -155604.2145 298.6202 116.8520 145.8730 561225.6158 7.3738 7.3655 PRESSURE: 5134000 -11.6749 48.7758 -136.197 48.7756 -334.197 3.02982 -136.196 3.03095 -101.559 GPRESSURE: 5134000 26.294 38.808 -161.263 43.0314 -315.53 -29.5308 -63.5947 143.162 -63.9946 PRESSAVG: 5134000 -13.4387 18.2573 -25.7146 18.2573 -1.90493 -36.1678 -25.7146 -36.1677 22.9864 GPRESSAVG: 5134000 -13.0671 18.1352 -26.1924 18.0766 -2.04104 -36.642 -24.7744 -36.0677 22.7403 TIMING: 5134000 CPU: 13373.1, 0.00256878/step Wall: 13373.1, 0.00256878/step, 3.47213 hours remaining, 212.289062 MB of memory in use. ENERGY: 5134000 572.7999 1795.4772 1741.0387 106.2945 -212379.3429 18172.1309 0.0000 0.0000 34496.9397 -155494.6620 299.1754 -189991.6017 -155396.6758 298.7854 -149.1437 -117.7437 562694.5121 2.5476 2.5441 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5135000 WRITING COORDINATES TO RESTART FILE AT STEP 5135000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5135000 199.038 -98.8944 -48.747 -98.894 -164.396 -128.576 -48.7465 -128.575 39.455 GPRESSURE: 5135000 206.555 -95.5033 -2.55822 -102.995 -167.708 -71.6618 -140.973 -143.239 143.429 PRESSAVG: 5135000 28.082 -12.3646 -9.93151 -12.3646 -4.82091 -26.7419 -9.93151 -26.7418 -40.6853 GPRESSAVG: 5135000 27.6772 -12.199 -9.5103 -12.673 -4.62051 -26.6813 -10.7939 -26.3258 -40.392 TIMING: 5135000 CPU: 13375.7, 0.00258221/step Wall: 13375.7, 0.00258221/step, 3.48957 hours remaining, 212.414062 MB of memory in use. ENERGY: 5135000 565.3477 1748.9761 1728.8691 110.2124 -212550.6479 18390.7868 0.0000 0.0000 34021.0379 -155985.4180 295.0481 -190006.4558 -155890.6804 297.7888 24.6990 60.7586 560434.3812 -5.8081 -5.7784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5135000 WRITING VELOCITIES TO RESTART FILE AT STEP 5135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5136000 -323.038 3.29945 -36.2678 3.29937 -19.8494 100.839 -36.2683 100.838 -131.706 GPRESSURE: 5136000 -367.759 -13.0116 31.9282 6.90666 53.687 50.5913 -78.122 103.231 -58.0521 PRESSAVG: 5136000 23.2934 7.61313 -11.1279 7.61311 -8.26987 6.46835 -11.1278 6.46833 -24.9224 GPRESSAVG: 5136000 23.704 7.3093 -11.0465 7.79937 -8.41651 6.39462 -11.2999 6.01965 -25.1561 TIMING: 5136000 CPU: 13378.3, 0.002569/step Wall: 13378.3, 0.002569/step, 3.471 hours remaining, 212.414062 MB of memory in use. ENERGY: 5136000 603.4101 1803.1546 1735.3166 100.8668 -212869.9044 18224.0856 0.0000 0.0000 34324.2301 -156078.8406 297.6775 -190403.0707 -155977.6289 297.5316 -158.1976 -124.0414 560733.4674 -3.2996 -3.2895 LDB: ============= START OF LOAD BALANCING ============== 13382.3 LDB: ============== END OF LOAD BALANCING =============== 13382.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13382.3 LDB: ============= START OF LOAD BALANCING ============== 13382.6 LDB: Largest compute 5840 load 0.026572 is 22.3% of average load 0.119342 LDB: Average compute 0.001329 is 1.1% of average load 0.119342 LDB: TIME 13382.6 LOAD: AVG 0.119342 MAX 0.162097 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 13382.6 LOAD: AVG 0.119342 MAX 0.162097 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: TIME 13382.6 LOAD: AVG 0.119342 MAX 0.162097 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13382.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13382.6 PRESSURE: 5137000 184.829 45.4864 -178.765 45.4865 245.762 80.4361 -178.766 80.4359 132.443 GPRESSURE: 5137000 214.877 71.9619 -165.062 23.201 242.741 138.926 -62.0751 30.2358 206.538 PRESSAVG: 5137000 12.0216 3.28218 -13.0049 3.28216 -19.5242 8.90036 -13.0049 8.9004 21.3312 GPRESSAVG: 5137000 11.8819 3.19607 -13.2136 3.45869 -19.556 8.91485 -12.6082 8.81303 21.3846 TIMING: 5137000 CPU: 13380.9, 0.00257552/step Wall: 13380.9, 0.00257552/step, 3.47909 hours remaining, 211.515625 MB of memory in use. ENERGY: 5137000 566.9222 1705.1091 1725.5222 97.5066 -212974.6047 18537.8552 0.0000 0.0000 34398.3150 -155943.3745 298.3200 -190341.6895 -155853.9026 297.4963 187.6778 221.3852 560018.4772 4.6096 4.5702 PRESSURE: 5138000 217.956 7.70065 -119.578 7.70051 -233.22 119.362 -119.578 119.361 44.9074 GPRESSURE: 5138000 231.549 46.0304 -110.11 72.0239 -191.253 36.211 -25.3779 111.398 91.947 PRESSAVG: 5138000 6.49712 6.93776 5.05814 6.93776 -12.4818 -13.5866 5.05811 -13.5866 0.0808678 GPRESSAVG: 5138000 6.30726 7.04435 5.38696 6.69349 -12.4335 -13.5224 5.03063 -13.4949 0.162501 TIMING: 5138000 CPU: 13383.4, 0.00256512/step Wall: 13383.4, 0.00256512/step, 3.46433 hours remaining, 211.515625 MB of memory in use. ENERGY: 5138000 584.8329 1782.7148 1740.5196 97.2451 -212746.3576 18420.8609 0.0000 0.0000 34474.4656 -155645.7187 298.9804 -190120.1844 -155550.6118 298.0234 9.8811 44.0809 562091.2339 -1.9679 -1.9879 PRESSURE: 5139000 97.3681 76.1893 27.2991 76.1891 213.557 35.7446 27.298 35.7434 -47.0763 GPRESSURE: 5139000 142.344 71.3078 15.8221 40.2029 242.48 107.103 83.2621 69.5317 -14.7281 PRESSAVG: 5139000 -27.9926 -4.14004 -24.232 -4.14004 6.9121 -18.6638 -24.2321 -18.6637 32.4777 GPRESSAVG: 5139000 -27.7552 -4.02729 -24.1302 -4.31804 6.82205 -18.5636 -24.4602 -18.4733 32.3746 TIMING: 5139000 CPU: 13386, 0.00257344/step Wall: 13386, 0.00257344/step, 3.47486 hours remaining, 211.515625 MB of memory in use. ENERGY: 5139000 629.8484 1718.7374 1764.5518 116.1333 -212992.5294 18554.9021 0.0000 0.0000 34538.8381 -155669.5182 299.5387 -190208.3563 -155572.7353 298.2751 87.9496 123.3652 559781.2433 3.7991 3.8138 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5140000 WRITING COORDINATES TO RESTART FILE AT STEP 5140000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5140000 -179.217 -187.347 51.9516 -187.347 -70.3478 -52.7017 51.9537 -52.6999 -236.147 GPRESSURE: 5140000 -186.816 -139.426 114.285 -123.711 -2.80935 -112.538 65.1175 13.9281 -198.984 PRESSAVG: 5140000 -33.8535 -11.5959 -14.5509 -11.5959 24.984 28.998 -14.5509 28.9979 12.3937 GPRESSAVG: 5140000 -33.9435 -11.3569 -14.7348 -11.4871 25.1497 29.0488 -14.4058 28.5772 12.5725 TIMING: 5140000 CPU: 13388.7, 0.00265451/step Wall: 13388.7, 0.00265451/step, 3.58359 hours remaining, 211.515625 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: 5140000 559.8418 1754.8104 1728.2168 98.3612 -212492.6414 18093.1799 0.0000 0.0000 34447.6389 -155810.5925 298.7478 -190258.2314 -155711.9326 297.6642 -161.9042 -129.5364 561877.0537 1.1747 1.2596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5140000 WRITING VELOCITIES TO RESTART FILE AT STEP 5140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13392.7 LDB: ============== END OF LOAD BALANCING =============== 13392.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13392.7 LDB: ============= START OF LOAD BALANCING ============== 13393 LDB: Largest compute 5840 load 0.027149 is 22.8% of average load 0.119295 LDB: Average compute 0.001328 is 1.1% of average load 0.119295 LDB: TIME 13393 LOAD: AVG 0.119295 MAX 0.162112 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.809 MB LDB: TIME 13393 LOAD: AVG 0.119295 MAX 0.162112 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 13393 LOAD: AVG 0.119295 MAX 0.162112 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13393 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13393 PRESSURE: 5141000 -6.08824 164.195 73.5475 164.194 -25.7395 8.60269 73.5467 8.60317 -123.57 GPRESSURE: 5141000 52.4506 156.579 34.1989 96.6166 -31.301 -15.1235 112.109 7.09555 -81.8681 PRESSAVG: 5141000 -0.348752 -36.1566 -8.83745 -36.1566 22.8261 -13.6861 -8.83747 -13.6861 -1.25896 GPRESSAVG: 5141000 0.0435711 -36.5959 -8.85743 -36.1127 22.7043 -14.0578 -8.99817 -13.0854 -1.50203 TIMING: 5141000 CPU: 13391.2, 0.00258925/step Wall: 13391.2, 0.00258925/step, 3.49476 hours remaining, 212.328125 MB of memory in use. ENERGY: 5141000 592.2186 1723.9174 1752.9816 104.1191 -212706.7862 18297.5710 0.0000 0.0000 34542.7753 -155693.2032 299.5729 -190235.9785 -155601.1899 297.7425 -51.7993 -20.2395 562130.9153 7.0728 7.0819 PRESSURE: 5142000 -92.044 -80.0578 -124.512 -80.0576 -77.0628 -13.0063 -124.511 -13.005 57.1091 GPRESSURE: 5142000 -69.792 -82.6065 -92.5024 -64.6206 -39.429 10.0274 -176.181 32.2908 98.8488 PRESSAVG: 5142000 -0.318213 -6.05221 -16.0142 -6.05217 -6.25644 -7.50822 -16.0142 -7.50823 21.2137 GPRESSAVG: 5142000 -0.206116 -5.55328 -16.1745 -6.35242 -6.57724 -7.15008 -15.9909 -7.29173 21.6389 TIMING: 5142000 CPU: 13393.8, 0.00257842/step Wall: 13393.8, 0.00257842/step, 3.47943 hours remaining, 212.531250 MB of memory in use. ENERGY: 5142000 591.8194 1800.6255 1744.0777 105.2217 -212307.8796 18287.3735 0.0000 0.0000 34447.5606 -155331.2013 298.7471 -189778.7619 -155236.0335 298.9717 -37.3326 -3.4574 562236.2765 4.8797 4.9519 PRESSURE: 5143000 2.39673 -121.749 150.84 -121.749 43.3839 178.137 150.84 178.138 -249.791 GPRESSURE: 5143000 16.6821 -142.862 182.765 -57.7325 52.4025 135.562 120.632 204.865 -179.819 PRESSAVG: 5143000 3.00127 8.39883 -15.0384 8.39888 6.88504 31.5096 -15.0384 31.5096 -9.75612 GPRESSAVG: 5143000 2.97782 8.33155 -14.9617 9.00677 7.06094 30.8276 -14.9411 31.4234 -10.0534 TIMING: 5143000 CPU: 13396.4, 0.0025733/step Wall: 13396.4, 0.0025733/step, 3.47181 hours remaining, 212.531250 MB of memory in use. ENERGY: 5143000 570.3879 1830.6968 1753.7306 114.8691 -212337.2701 18142.1990 0.0000 0.0000 34442.3349 -155483.0519 298.7018 -189925.3868 -155395.4869 298.9876 -68.0034 -36.9116 561609.4711 0.0434 -0.0049 PRESSURE: 5144000 -323.044 32.5428 132.392 32.543 -453.159 65.6439 132.392 65.6443 -166.951 GPRESSURE: 5144000 -295.078 58.9126 226.548 -72.3437 -417.537 26.6535 162.633 17.713 -136.352 PRESSAVG: 5144000 21.6044 -12.8957 7.1038 -12.8958 -23.1918 0.332407 7.1038 0.3324 11.3861 GPRESSAVG: 5144000 21.6446 -13.3974 6.93264 -13.1125 -23.1398 1.07113 7.33983 -0.616794 11.3608 TIMING: 5144000 CPU: 13399, 0.00256994/step Wall: 13399, 0.00256994/step, 3.46656 hours remaining, 212.531250 MB of memory in use. ENERGY: 5144000 611.8739 1773.6294 1746.9317 99.0599 -212353.3217 17861.9295 0.0000 0.0000 34552.9143 -155706.9829 299.6608 -190259.8972 -155612.9897 298.7433 -314.3850 -282.9890 561183.7204 3.2662 3.2885 LDB: ============= START OF LOAD BALANCING ============== 13403 LDB: ============== END OF LOAD BALANCING =============== 13403 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13403 LDB: ============= START OF LOAD BALANCING ============== 13403.3 LDB: Largest compute 5840 load 0.026951 is 22.6% of average load 0.119295 LDB: Average compute 0.001325 is 1.1% of average load 0.119295 LDB: TIME 13403.3 LOAD: AVG 0.119295 MAX 0.16282 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 13403.3 LOAD: AVG 0.119295 MAX 0.16282 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 13403.3 LOAD: AVG 0.119295 MAX 0.16282 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 13403.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13403.3 PRESSURE: 5145000 201.882 86.2563 83.8647 86.2562 -176.386 173.879 83.8648 173.88 159.898 GPRESSURE: 5145000 267.463 58.3209 77.343 151.786 -157.292 88.7593 50.6776 183.134 173.795 PRESSAVG: 5145000 50.9862 -2.38501 10.3528 -2.38499 -11.3086 14.4294 10.3528 14.4294 -14.6351 GPRESSAVG: 5145000 50.8379 -1.50687 10.6352 -2.5216 -11.6082 13.9456 10.2249 15.0428 -14.4867 TIMING: 5145000 CPU: 13401.5, 0.00258277/step Wall: 13401.5, 0.00258277/step, 3.48315 hours remaining, 210.585938 MB of memory in use. ENERGY: 5145000 618.5802 1807.7570 1715.6286 92.9735 -212851.4104 18479.1971 0.0000 0.0000 34636.2046 -155501.0693 300.3831 -190137.2740 -155400.9723 298.2438 61.7979 94.6552 561443.2304 8.3475 8.2476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5145000 WRITING COORDINATES TO DCD FILE MD.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 -105.795 71.3743 -25.5144 71.376 -53.2759 -40.6073 -25.5136 -40.6078 171.181 GPRESSURE: 5146000 -51.5929 139.143 -83.0347 52.7351 -31.953 -62.9616 -22.4374 29.5323 189.228 PRESSAVG: 5146000 -0.832672 15.9819 -28.802 15.9818 28.7403 14.2045 -28.802 14.2045 -21.8783 GPRESSAVG: 5146000 -0.821116 15.745 -28.4957 16.222 28.5269 14.3588 -28.9796 14.107 -21.8053 TIMING: 5146000 CPU: 13404.2, 0.00260971/step Wall: 13404.2, 0.00260971/step, 3.51876 hours remaining, 210.585938 MB of memory in use. ENERGY: 5146000 556.7624 1831.4267 1735.6313 97.1409 -212269.7267 18160.3043 0.0000 0.0000 34492.8667 -155395.5944 299.1400 -189888.4611 -155298.3965 299.2839 4.0367 35.2273 561431.6697 2.0098 1.9668 PRESSURE: 5147000 -250.886 49.4108 -22.2844 49.4112 -88.3906 -105.424 -22.2834 -105.423 -95.5491 GPRESSURE: 5147000 -230.675 65.5434 -42.367 47.5512 -68.5142 -84.4622 -81.8428 -108.021 -27.1831 PRESSAVG: 5147000 -14.4821 19.7623 -30.5584 19.7623 38.4668 -29.5299 -30.5584 -29.5299 -28.21 GPRESSAVG: 5147000 -14.4219 19.3103 -30.8215 19.3574 38.3601 -29.4616 -30.5443 -29.6976 -28.0124 TIMING: 5147000 CPU: 13406.7, 0.00255996/step Wall: 13406.7, 0.00255996/step, 3.45097 hours remaining, 210.585938 MB of memory in use. ENERGY: 5147000 615.9217 1770.4299 1741.0523 113.6984 -212428.2187 18139.2012 0.0000 0.0000 34655.4651 -155392.4502 300.5502 -190047.9152 -155293.7284 299.0712 -144.9419 -108.7908 561474.2276 -1.4084 -1.3581 PRESSURE: 5148000 -279.729 34.6684 297.654 34.6699 64.7577 36.9819 297.654 36.982 -135.551 GPRESSURE: 5148000 -223.591 0.0769785 241.804 55.9977 90.6358 123.493 269.973 12.0225 -117.909 PRESSAVG: 5148000 -17.5108 23.9863 4.31738 23.9863 2.01752 26.1738 4.31741 26.1738 9.03672 GPRESSAVG: 5148000 -17.4411 24.8748 4.19622 23.7157 2.22729 26.0266 4.74203 26.1248 8.84633 TIMING: 5148000 CPU: 13409.3, 0.0025596/step Wall: 13409.3, 0.0025596/step, 3.44977 hours remaining, 210.585938 MB of memory in use. ENERGY: 5148000 601.1904 1733.2971 1726.5310 93.6975 -212688.4522 18325.9862 0.0000 0.0000 34344.6009 -155863.1490 297.8542 -190207.7499 -155767.8499 298.3766 -116.8409 -83.6215 562846.3118 -2.1522 -2.1225 LDB: ============= START OF LOAD BALANCING ============== 13413.3 LDB: ============== END OF LOAD BALANCING =============== 13413.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13413.3 LDB: ============= START OF LOAD BALANCING ============== 13413.6 LDB: Largest compute 5840 load 0.024618 is 20.6% of average load 0.119365 LDB: Average compute 0.001323 is 1.1% of average load 0.119365 LDB: TIME 13413.6 LOAD: AVG 0.119365 MAX 0.164706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 13413.6 LOAD: AVG 0.119365 MAX 0.164706 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 13413.6 LOAD: AVG 0.119365 MAX 0.164706 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: ============== END OF LOAD BALANCING =============== 13413.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13413.6 PRESSURE: 5149000 165.252 -83.8495 -11.4862 -83.8496 138.946 -4.78153 -11.4885 -4.78267 163.396 GPRESSURE: 5149000 160.698 -9.849 -15.2001 -130.43 172.708 2.84566 37.9351 -111.926 239.497 PRESSAVG: 5149000 48.6652 28.8033 -6.88668 28.8033 -24.9112 -10.5001 -6.88667 -10.5001 -24.4874 GPRESSAVG: 5149000 48.5627 28.8486 -7.0671 29.0288 -24.9424 -10.5272 -6.92078 -10.4632 -24.422 TIMING: 5149000 CPU: 13411.9, 0.00258043/step Wall: 13411.9, 0.00258043/step, 3.47713 hours remaining, 211.355469 MB of memory in use. ENERGY: 5149000 603.8474 1763.0615 1738.5145 105.3749 -212992.7641 18584.0641 0.0000 0.0000 34585.0371 -155612.8647 299.9394 -190197.9017 -155517.0236 298.8485 155.8647 190.9677 559950.6094 -0.2445 -0.2673 WRITING VELOCITIES TO RESTART FILE AT STEP 5150000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5150000 WRITING COORDINATES TO RESTART FILE AT STEP 5150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5150000 -16.4836 108.63 -2.93327 108.629 -190.798 11.6163 -2.93352 11.6174 -286.696 GPRESSURE: 5150000 60.8801 33.5247 33.1772 90.7914 -206.773 -41.7044 7.31661 37.8 -247.402 PRESSAVG: 5150000 9.73904 -21.9216 -8.86372 -21.9216 -12.4805 -19.8756 -8.86373 -19.8755 20.8256 GPRESSAVG: 5150000 9.66257 -22.3777 -8.64837 -21.4305 -12.4698 -19.4684 -9.28264 -19.7284 20.9298 TIMING: 5150000 CPU: 13414.4, 0.00258534/step Wall: 13414.4, 0.00258534/step, 3.48303 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: 5150000 569.9780 1816.6294 1736.5424 90.7046 -212320.1804 18055.4450 0.0000 0.0000 34321.1839 -155729.6973 297.6511 -190050.8812 -155637.4673 298.6921 -164.6595 -131.0981 561806.1973 6.0280 6.0409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5150000 PRESSURE: 5151000 -2.66224 -302.311 38.4822 -302.311 -126.996 82.495 38.4834 82.4941 9.66928 GPRESSURE: 5151000 10.1561 -250.357 15.3153 -298.688 -71.8654 131.561 38.6322 72.0937 25.3424 PRESSAVG: 5151000 15.0421 0.997515 15.7816 0.997539 -3.05612 -11.91 15.7816 -11.91 -12.7437 GPRESSAVG: 5151000 15.2776 0.778752 15.6076 0.964821 -3.14923 -11.9974 16.0936 -12.2745 -12.744 TIMING: 5151000 CPU: 13417, 0.00255998/step Wall: 13417, 0.00255998/step, 3.44815 hours remaining, 211.355469 MB of memory in use. ENERGY: 5151000 574.3197 1828.0949 1728.0814 100.4483 -212750.9446 18399.1833 0.0000 0.0000 34518.8035 -155602.0135 299.3650 -190120.8170 -155506.9804 298.8380 -39.9963 -12.1223 561655.6736 -0.2526 -0.2052 PRESSURE: 5152000 141.857 -37.4009 57.8333 -37.3998 148.808 34.3801 57.833 34.3795 -107.715 GPRESSURE: 5152000 168.475 -6.58303 21.8477 -113.308 189.464 42.8347 72.7618 -33.1579 -80.5357 PRESSAVG: 5152000 -18.0817 -6.62257 -1.65659 -6.62259 7.54636 9.60018 -1.65664 9.60011 6.35256 GPRESSAVG: 5152000 -18.1893 -6.15806 -1.15266 -6.91157 7.74471 9.8425 -2.10805 9.87559 6.42688 TIMING: 5152000 CPU: 13419.6, 0.00256457/step Wall: 13419.6, 0.00256457/step, 3.45363 hours remaining, 211.355469 MB of memory in use. ENERGY: 5152000 591.5678 1761.9493 1728.4154 109.5447 -212226.5923 18295.1859 0.0000 0.0000 34757.5510 -154982.3783 301.4355 -189739.9293 -154878.2520 299.6823 60.9830 92.4679 559650.8918 -1.3942 -1.3392 LDB: ============= START OF LOAD BALANCING ============== 13423.6 LDB: ============== END OF LOAD BALANCING =============== 13423.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13423.6 LDB: ============= START OF LOAD BALANCING ============== 13423.9 LDB: Largest compute 5840 load 0.026800 is 22.5% of average load 0.119321 LDB: Average compute 0.001336 is 1.1% of average load 0.119321 LDB: TIME 13423.9 LOAD: AVG 0.119321 MAX 0.163836 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 13423.9 LOAD: AVG 0.119321 MAX 0.163836 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: TIME 13423.9 LOAD: AVG 0.119321 MAX 0.163836 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13423.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13423.9 PRESSURE: 5153000 35.8172 25.2855 56.6159 25.2858 48.1127 34.7448 56.6169 34.7441 -96.5947 GPRESSURE: 5153000 69.0987 54.6085 39.8314 -14.597 86.838 -27.9517 100.694 -14.3698 -66.393 PRESSAVG: 5153000 -21.995 -5.72223 -17.0246 -5.72224 12.8281 -7.90096 -17.0246 -7.90098 29.5051 GPRESSAVG: 5153000 -22.0577 -5.67441 -17.2887 -5.09392 12.6683 -7.79681 -16.4936 -8.24294 29.6486 TIMING: 5153000 CPU: 13422.1, 0.00257824/step Wall: 13422.1, 0.00257824/step, 3.47132 hours remaining, 211.867188 MB of memory in use. ENERGY: 5153000 622.2240 1772.4820 1739.3110 103.8082 -212355.7411 18401.8037 0.0000 0.0000 34428.8260 -155287.2862 298.5846 -189716.1122 -155193.5039 299.6755 -4.2216 29.8479 562668.8815 6.7794 6.7531 PRESSURE: 5154000 38.0674 218.825 -19.3339 218.827 17.4958 32.5832 -19.3334 32.5836 -147.231 GPRESSURE: 5154000 112.497 183.46 -17.1566 211.57 2.64933 -9.18875 -43.2891 0.465648 -103.75 PRESSAVG: 5154000 -22.0822 8.6237 3.22865 8.6237 24.0794 27.8639 3.22862 27.864 6.0412 GPRESSAVG: 5154000 -21.9228 8.71094 3.64234 7.71173 24.2472 28.142 2.97456 28.0469 5.78649 TIMING: 5154000 CPU: 13424.7, 0.00256076/step Wall: 13424.7, 0.00256077/step, 3.44707 hours remaining, 212.066406 MB of memory in use. ENERGY: 5154000 621.6640 1763.4275 1718.9335 92.5660 -212245.3055 18255.1697 0.0000 0.0000 34584.5011 -155209.0437 299.9347 -189793.5448 -155114.6487 299.7474 -30.5561 3.7987 562777.4183 2.6795 2.7036 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5155000 WRITING COORDINATES TO RESTART FILE AT STEP 5155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5155000 56.6169 162.976 -91.0247 162.977 74.5557 45.9656 -91.025 45.9653 -255.737 GPRESSURE: 5155000 51.5384 226.774 -80.4633 63.0661 155.293 94.0971 -109.087 -11.3403 -236.321 PRESSAVG: 5155000 28.8425 7.92752 -2.11119 7.92757 24.1138 5.45155 -2.1112 5.45154 -45.8072 GPRESSAVG: 5155000 28.9676 7.7532 -2.26083 8.04562 24.0235 5.47833 -2.71549 5.4504 -45.9701 TIMING: 5155000 CPU: 13427.3, 0.00262778/step Wall: 13427.3, 0.00262778/step, 3.53655 hours remaining, 212.066406 MB of memory in use. ENERGY: 5155000 624.7638 1817.0500 1742.1985 91.3560 -212795.9819 18337.3258 0.0000 0.0000 34635.5115 -155547.7762 300.3771 -190183.2878 -155450.5493 299.0465 -41.5216 -9.8300 561462.2418 2.3830 2.3403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5155000 WRITING VELOCITIES TO RESTART FILE AT STEP 5155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5156000 -19.2439 -20.1678 88.1459 -20.1666 -280.679 -46.9003 88.146 -46.9016 -71.1537 GPRESSURE: 5156000 -22.7831 -95.8444 9.49969 47.6078 -191.947 -98.1449 60.7676 -1.94343 -56.781 PRESSAVG: 5156000 -7.62262 6.2633 -8.67943 6.26328 28.5292 4.89688 -8.67945 4.89684 11.7365 GPRESSAVG: 5156000 -7.65267 5.73828 -9.10414 6.78083 28.1374 4.21208 -7.71223 5.18986 11.798 TIMING: 5156000 CPU: 13429.9, 0.00256883/step Wall: 13429.9, 0.00256883/step, 3.4565 hours remaining, 212.066406 MB of memory in use. ENERGY: 5156000 614.0910 1737.4693 1736.0393 112.0742 -212632.4366 18156.7164 0.0000 0.0000 34354.6556 -155921.3908 297.9414 -190276.0464 -155826.7516 298.8897 -123.6921 -90.5035 560734.2127 10.8810 10.7609 LDB: ============= START OF LOAD BALANCING ============== 13433.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13433.9 LDB: =============== DONE WITH MIGRATION ================ 13433.9 LDB: ============= START OF LOAD BALANCING ============== 13434.2 LDB: Largest compute 5840 load 0.026922 is 22.6% of average load 0.119348 LDB: Average compute 0.001336 is 1.1% of average load 0.119348 LDB: TIME 13434.2 LOAD: AVG 0.119348 MAX 0.163831 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.934 MB LDB: TIME 13434.2 LOAD: AVG 0.119348 MAX 0.163831 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.934 MB LDB: TIME 13434.2 LOAD: AVG 0.119348 MAX 0.163831 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.934 MB LDB: ============== END OF LOAD BALANCING =============== 13434.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13434.2 PRESSURE: 5157000 -132.855 -22.3792 81.3913 -22.3791 -73.7108 -99.1228 81.3917 -99.121 -273.277 GPRESSURE: 5157000 -81.4895 97.6697 12.7972 -109.379 -75.6047 -101.405 40.0836 -117.427 -222.147 PRESSAVG: 5157000 -4.96881 -32.2201 -29.0486 -32.22 6.64926 -26.4636 -29.0486 -26.4636 -21.1494 GPRESSAVG: 5157000 -4.83232 -31.8743 -29.1367 -32.462 6.45218 -26.4937 -29.6719 -26.502 -21.2441 TIMING: 5157000 CPU: 13432.5, 0.00257532/step Wall: 13432.5, 0.00257532/step, 3.46452 hours remaining, 210.585938 MB of memory in use. ENERGY: 5157000 633.7439 1740.2699 1724.3916 102.8345 -212667.3632 18257.9446 0.0000 0.0000 34793.0246 -155415.1541 301.7432 -190208.1787 -155323.3496 298.6569 -159.9475 -126.4138 561278.6625 -6.4897 -6.5414 PRESSURE: 5158000 -57.6322 70.6914 -75.4586 70.6921 48.1461 -24.8902 -75.4589 -24.891 228.068 GPRESSURE: 5158000 -14.1555 88.6253 -66.7668 -23.335 67.8137 -128.636 -82.115 33.6827 270.189 PRESSAVG: 5158000 -19.9866 7.75543 -14.5478 7.75546 9.26103 38.5127 -14.5479 38.5127 15.4977 GPRESSAVG: 5158000 -20.2232 7.49077 -14.2639 7.52386 9.29018 38.8201 -14.4023 38.6554 15.5567 TIMING: 5158000 CPU: 13435, 0.00256061/step Wall: 13435, 0.00256061/step, 3.44402 hours remaining, 210.585938 MB of memory in use. ENERGY: 5158000 593.2291 1810.5962 1714.9387 97.9857 -212547.9700 18286.1502 0.0000 0.0000 34616.3942 -155428.6760 300.2113 -190045.0701 -155338.2195 299.1198 72.8605 107.9490 559347.4679 1.5907 1.5412 PRESSURE: 5159000 -7.43471 -8.91849 -11.2794 -8.91921 244.332 39.4583 -11.2799 39.4569 -11.5548 GPRESSURE: 5159000 55.2588 -130.361 62.3464 -7.16221 221.779 109.149 -23.7405 -27.5257 65.8011 PRESSAVG: 5159000 -11.7308 23.7953 5.59782 23.7953 39.0741 0.581846 5.59778 0.581802 -6.69886 GPRESSAVG: 5159000 -11.426 23.535 5.79246 23.928 38.8251 0.992086 5.7402 0.765583 -6.68252 TIMING: 5159000 CPU: 13437.6, 0.00255935/step Wall: 13437.6, 0.00255935/step, 3.44161 hours remaining, 210.585938 MB of memory in use. ENERGY: 5159000 585.7939 1785.9864 1747.0546 93.0683 -212243.6062 18368.9451 0.0000 0.0000 34395.3132 -155267.4447 298.2940 -189662.7578 -155166.9709 299.3271 75.1142 114.2795 562544.6485 6.8815 6.9055 PRESSURE: 5160000 293.435 -110.028 59.0149 -110.029 363.904 -65.6568 59.0143 -65.6563 206.24 GPRESSURE: 5160000 342.66 -37.6308 -27.4477 -170.837 418.148 -58.6809 71.723 -52.339 190.605 PRESSAVG: 5160000 9.06488 13.1381 26.1385 13.1381 20.5198 -26.1049 26.1385 -26.105 -25.6203 GPRESSAVG: 5160000 9.13235 13.4327 25.9781 13.2521 20.5481 -26.2765 26.1208 -26.4413 -25.5422 TIMING: 5160000 CPU: 13440.2, 0.00255943/step Wall: 13440.2, 0.00255944/step, 3.44102 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: 5160000 574.0285 1737.2366 1750.1495 89.9294 -212740.0157 18669.1843 0.0000 0.0000 34338.6578 -155580.8296 297.8026 -189919.4875 -155483.7166 298.2219 287.8598 317.1379 560133.8867 1.3215 1.3794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5160000 WRITING VELOCITIES TO RESTART FILE AT STEP 5160000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5160000 WRITING COORDINATES TO RESTART FILE AT STEP 5160000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 13444.2 LDB: ============== END OF LOAD BALANCING =============== 13444.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13444.2 LDB: ============= START OF LOAD BALANCING ============== 13444.5 LDB: Largest compute 5840 load 0.026308 is 22.0% of average load 0.119383 LDB: Average compute 0.001330 is 1.1% of average load 0.119383 LDB: TIME 13444.5 LOAD: AVG 0.119383 MAX 0.168296 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 13444.5 LOAD: AVG 0.119383 MAX 0.168296 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: TIME 13444.5 LOAD: AVG 0.119383 MAX 0.168296 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: ============== END OF LOAD BALANCING =============== 13444.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13444.5 PRESSURE: 5161000 -304.296 -57.2941 -64.9017 -57.2941 -33.0944 -13.1092 -64.902 -13.1085 -155.067 GPRESSURE: 5161000 -250.173 -12.38 -75.1129 -13.3089 61.0707 -46.977 -66.0984 13.7777 -205.058 PRESSAVG: 5161000 -0.396708 -23.2046 16.5115 -23.2046 21.6363 15.3507 16.5115 15.3507 2.36479 GPRESSAVG: 5161000 -0.478345 -23.0051 17.0116 -23.0472 21.5556 15.2081 16.4302 15.6061 2.5833 TIMING: 5161000 CPU: 13442.7, 0.00259525/step Wall: 13442.7, 0.00259525/step, 3.48844 hours remaining, 210.785156 MB of memory in use. ENERGY: 5161000 631.3097 1767.4364 1723.9968 93.6599 -212482.0929 18367.3934 0.0000 0.0000 34350.8978 -155547.3988 297.9088 -189898.2966 -155456.1958 299.1710 -164.1523 -131.3871 563523.4186 7.8681 7.8868 PRESSURE: 5162000 -178.622 24.1774 5.18392 24.1775 130.312 -107.459 5.18446 -107.46 -294.591 GPRESSURE: 5162000 -102.937 -51.22 -0.236531 52.9519 145.538 -90.3478 -62.2035 -138.254 -281.875 PRESSAVG: 5162000 -15.2978 -40.3226 -9.64847 -40.3226 20.2379 2.11073 -9.64847 2.11074 -9.77065 GPRESSAVG: 5162000 -15.2479 -40.0483 -9.69718 -40.933 20.4955 2.28627 -10.0778 1.85968 -9.86941 TIMING: 5162000 CPU: 13445.3, 0.00256036/step Wall: 13445.3, 0.00256036/step, 3.44084 hours remaining, 210.785156 MB of memory in use. ENERGY: 5162000 599.2950 1780.5249 1726.6634 106.7008 -212493.2139 18273.3260 0.0000 0.0000 34313.9324 -155692.7714 297.5882 -190006.7038 -155599.2123 298.5492 -114.3004 -79.7577 562701.3256 -1.6102 -1.5406 PRESSURE: 5163000 48.7779 7.19781 -78.5866 7.19857 106.702 -112.269 -78.5859 -112.267 3.78696 GPRESSURE: 5163000 36.1944 -40.9006 -72.1304 -33.2727 172.175 -118.677 -125.346 -120.39 38.5996 PRESSAVG: 5163000 30.9807 2.68819 -17.2124 2.68822 -9.86038 -18.9655 -17.2124 -18.9655 -6.33523 GPRESSAVG: 5163000 31.309 2.4305 -17.2723 2.88951 -10.0774 -19.0792 -16.8854 -18.8036 -6.44281 TIMING: 5163000 CPU: 13447.9, 0.00255511/step Wall: 13447.9, 0.00255511/step, 3.43308 hours remaining, 210.785156 MB of memory in use. ENERGY: 5163000 573.0740 1792.6226 1755.5737 96.6846 -212826.3902 18429.8172 0.0000 0.0000 34599.2648 -155579.3532 300.0628 -190178.6181 -155487.4058 298.6956 53.0888 82.3230 560749.6506 4.9284 4.9296 PRESSURE: 5164000 18.5791 127.747 54.5106 127.747 167.74 -87.1016 54.5111 -87.102 -33.843 GPRESSURE: 5164000 25.3719 151.496 13.6315 102.783 231.369 -85.3311 55.8331 -51.0453 -19.3519 PRESSAVG: 5164000 28.1883 -8.57003 -16.2799 -8.57004 -49.7222 1.81979 -16.2799 1.81977 13.8242 GPRESSAVG: 5164000 28.1275 -8.51898 -16.3356 -8.80772 -49.7004 1.77377 -16.2572 1.77474 13.8578 TIMING: 5164000 CPU: 13450.4, 0.00256395/step Wall: 13450.4, 0.00256395/step, 3.44424 hours remaining, 210.785156 MB of memory in use. ENERGY: 5164000 585.9261 1808.3919 1743.9208 96.0893 -213001.4047 18415.2191 0.0000 0.0000 34522.6673 -155829.1901 299.3985 -190351.8574 -155734.6936 298.4309 50.8254 79.1297 560827.7555 -2.5699 -2.5717 LDB: ============= START OF LOAD BALANCING ============== 13454.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13454.5 LDB: =============== DONE WITH MIGRATION ================ 13454.5 LDB: ============= START OF LOAD BALANCING ============== 13454.7 LDB: Largest compute 5840 load 0.026776 is 22.4% of average load 0.119289 LDB: Average compute 0.001333 is 1.1% of average load 0.119289 LDB: TIME 13454.7 LOAD: AVG 0.119289 MAX 0.166819 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.098 MB LDB: TIME 13454.7 LOAD: AVG 0.119289 MAX 0.166819 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.301 MB LDB: TIME 13454.7 LOAD: AVG 0.119289 MAX 0.166819 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.301 MB LDB: ============== END OF LOAD BALANCING =============== 13454.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13454.7 PRESSURE: 5165000 -67.6629 132.704 -38.5637 132.703 -123.292 52.2891 -38.563 52.2908 -122.72 GPRESSURE: 5165000 -41.4482 145.554 -34.1812 213.178 -113.358 70.3986 1.95848 47.6975 -56.4711 PRESSAVG: 5165000 27.4926 12.6754 -29.1099 12.6754 -0.194569 6.5962 -29.1099 6.59621 -25.1844 GPRESSAVG: 5165000 27.5177 12.4969 -29.2784 12.4101 -0.26359 6.57213 -29.1633 6.60436 -25.1777 TIMING: 5165000 CPU: 13453, 0.00258388/step Wall: 13453, 0.00258388/step, 3.4703 hours remaining, 210.273438 MB of memory in use. ENERGY: 5165000 570.7997 1783.7506 1740.7345 102.8460 -212229.1420 18072.7594 0.0000 0.0000 34243.0603 -155715.1915 296.9736 -189958.2518 -155621.1297 297.8025 -104.5585 -70.4257 560708.3128 0.7045 0.6921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5165000 WRITING COORDINATES TO DCD FILE MD.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 -58.826 34.8766 -42.9726 34.8748 121.586 23.989 -42.9733 23.9892 -43.1765 GPRESSURE: 5166000 -5.2423 9.89499 -29.686 88.9576 211.509 56.5922 -20.2995 -32.5709 -93.4529 PRESSAVG: 5166000 -9.56806 -13.7999 18.5185 -13.7999 -14.3545 -14.7279 18.5185 -14.7279 18.2783 GPRESSAVG: 5166000 -9.54714 -13.4743 18.4343 -13.7257 -14.3558 -14.4505 18.2735 -14.7328 18.2949 TIMING: 5166000 CPU: 13455.8, 0.00281605/step Wall: 13455.8, 0.00281605/step, 3.78133 hours remaining, 210.273438 MB of memory in use. ENERGY: 5166000 625.6903 1772.5876 1740.8015 88.0616 -212836.8354 18567.4616 0.0000 0.0000 34500.0614 -155542.1713 299.2024 -190042.2327 -155444.5987 298.9115 6.5277 37.6047 562001.8459 -1.8814 -1.8694 PRESSURE: 5167000 -193.48 -135.489 96.0067 -135.49 142.789 -122.447 96.0057 -122.449 165.833 GPRESSURE: 5167000 -123.144 -98.7117 103.019 -53.2718 90.0691 -189.868 86.6293 -120.927 215.785 PRESSAVG: 5167000 -17.0693 5.18419 -18.3918 5.18417 48.2628 -14.851 -18.3918 -14.851 -32.0578 GPRESSAVG: 5167000 -17.0386 5.31863 -18.3231 5.11089 48.3957 -15.1374 -18.2173 -14.9796 -32.2817 TIMING: 5167000 CPU: 13458.4, 0.00256122/step Wall: 13458.4, 0.00256122/step, 3.43843 hours remaining, 210.273438 MB of memory in use. ENERGY: 5167000 581.9463 1772.1741 1737.0060 87.6594 -212835.8522 18368.1190 0.0000 0.0000 34729.5695 -155559.3780 301.1928 -190288.9474 -155465.1814 298.4516 38.3807 60.9032 560786.2186 -0.2881 -0.3082 PRESSURE: 5168000 71.2078 -29.022 137.42 -29.0222 32.4191 42.1048 137.42 42.1057 215.5 GPRESSURE: 5168000 136.506 -32.6273 119.405 -90.1883 119.466 49.8581 89.3883 -33.2408 166.196 PRESSAVG: 5168000 -3.39036 -10.7664 -12.1661 -10.7665 11.8763 31.416 -12.1661 31.4159 -9.13431 GPRESSAVG: 5168000 -3.0693 -10.8021 -12.0301 -10.8081 11.7476 31.3091 -12.2208 31.7321 -9.44909 TIMING: 5168000 CPU: 13461, 0.00256242/step Wall: 13461, 0.00256242/step, 3.43934 hours remaining, 210.273438 MB of memory in use. ENERGY: 5168000 603.0188 1801.9120 1726.0538 115.8067 -212925.6284 18646.6278 0.0000 0.0000 34657.2700 -155374.9394 300.5658 -190032.2093 -155276.8621 299.2956 106.3758 140.7225 561909.2693 -0.2161 -0.2569 LDB: ============= START OF LOAD BALANCING ============== 13465 LDB: ============== END OF LOAD BALANCING =============== 13465 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13465 LDB: ============= START OF LOAD BALANCING ============== 13465.2 LDB: Largest compute 5840 load 0.026218 is 22.0% of average load 0.119382 LDB: Average compute 0.001332 is 1.1% of average load 0.119382 LDB: TIME 13465.2 LOAD: AVG 0.119382 MAX 0.168785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.891 MB LDB: TIME 13465.3 LOAD: AVG 0.119382 MAX 0.168785 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.961 MB LDB: TIME 13465.3 LOAD: AVG 0.119382 MAX 0.168785 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.961 MB LDB: ============== END OF LOAD BALANCING =============== 13465.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13465.3 PRESSURE: 5169000 -141.265 -97.8882 -116.445 -97.8897 -106.911 52.0512 -116.447 52.0501 -133.362 GPRESSURE: 5169000 -99.003 -110.185 -127.755 -21.2379 -54.3263 63.635 -141.684 45.8571 -117.087 PRESSAVG: 5169000 -14.8162 12.7063 21.785 12.7063 25.137 -43.9422 21.785 -43.9421 -3.46252 GPRESSAVG: 5169000 -14.9095 12.5669 21.7039 13.2509 24.9499 -43.9248 21.8133 -44.2641 -3.20754 TIMING: 5169000 CPU: 13463.5, 0.00257762/step Wall: 13463.5, 0.00257762/step, 3.45903 hours remaining, 210.273438 MB of memory in use. ENERGY: 5169000 614.4268 1731.6285 1743.0524 105.9596 -212463.3487 18170.7771 0.0000 0.0000 34470.3482 -155627.1561 298.9447 -190097.5043 -155534.3068 299.0069 -127.1794 -90.1388 561601.4710 2.2861 2.2776 PRESSURE: 5170000 272.277 -51.1106 53.5514 -51.111 -117.797 34.0027 53.5516 34.005 -254.823 GPRESSURE: 5170000 274.778 -102.846 -25.0695 -29.0644 -107.841 40.3387 94.4412 63.783 -164.204 PRESSAVG: 5170000 15.1832 5.77183 -22.9935 5.77184 -24.1005 29.6382 -22.9934 29.6382 1.01274 GPRESSAVG: 5170000 15.0191 5.66749 -22.6294 5.35406 -23.9657 30.1591 -23.2833 29.4914 1.19565 TIMING: 5170000 CPU: 13466.1, 0.00256583/step Wall: 13466.1, 0.00256583/step, 3.44249 hours remaining, 210.476562 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: 5170000 567.4659 1782.4569 1745.6886 93.5013 -212196.2866 18174.5453 0.0000 0.0000 34385.1670 -155447.4616 298.2060 -189832.6286 -155355.7663 299.1456 -33.4475 0.9113 561143.1727 -2.6349 -2.5837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5170000 WRITING COORDINATES TO DCD FILE MD.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 -218.861 20.353 92.4769 20.3537 70.9998 169.837 92.4755 169.837 -192.114 GPRESSURE: 5171000 -141.103 -70.8499 90.2537 30.466 4.54227 130.016 139.192 136.744 -104.474 PRESSAVG: 5171000 14.8282 -17.4147 3.89294 -17.4147 18.5188 1.94559 3.89291 1.94559 -23.9133 GPRESSAVG: 5171000 14.9138 -17.1395 3.82674 -17.7763 18.6344 1.30282 3.8871 2.04107 -24.181 TIMING: 5171000 CPU: 13468.7, 0.0026347/step Wall: 13468.7, 0.0026347/step, 3.53415 hours remaining, 210.476562 MB of memory in use. ENERGY: 5171000 603.5800 1785.0332 1737.5439 92.9052 -212522.1206 18203.0687 0.0000 0.0000 34395.1091 -155704.8805 298.2922 -190099.9896 -155614.4833 298.4127 -113.3252 -80.3447 561154.4141 3.1446 3.1224 PRESSURE: 5172000 -137.808 -34.9146 -96.045 -34.9159 -113.906 -96.217 -96.0446 -96.2156 -109.096 GPRESSURE: 5172000 -124.346 -34.6801 -119.522 -38.1837 -86.042 -87.1951 -12.7157 -121.417 -37.362 PRESSAVG: 5172000 -15.3601 -0.0315564 9.03854 -0.0315536 27.7547 9.59692 9.03855 9.5969 4.24234 GPRESSAVG: 5172000 -15.2386 -0.113938 8.4353 -0.117006 27.6748 10.1314 9.6456 9.91447 4.0415 TIMING: 5172000 CPU: 13471.3, 0.00256934/step Wall: 13471.3, 0.00256934/step, 3.44577 hours remaining, 210.476562 MB of memory in use. ENERGY: 5172000 595.1223 1749.5959 1744.6482 92.9013 -212147.0772 18129.9056 0.0000 0.0000 34295.7072 -155539.1968 297.4302 -189834.9040 -155442.0417 298.7241 -120.2701 -82.5834 562074.2657 5.5456 5.4926 LDB: ============= START OF LOAD BALANCING ============== 13475.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13475.3 LDB: =============== DONE WITH MIGRATION ================ 13475.3 LDB: ============= START OF LOAD BALANCING ============== 13475.6 LDB: Largest compute 5840 load 0.026110 is 21.9% of average load 0.119329 LDB: Average compute 0.001333 is 1.1% of average load 0.119329 LDB: TIME 13475.6 LOAD: AVG 0.119329 MAX 0.168208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.812 MB LDB: TIME 13475.6 LOAD: AVG 0.119329 MAX 0.168208 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.828 MB LDB: TIME 13475.6 LOAD: AVG 0.119329 MAX 0.168208 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13475.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13475.6 PRESSURE: 5173000 -230.353 12.7287 183.181 12.7291 -162.041 -4.32403 183.18 -4.32437 164.561 GPRESSURE: 5173000 -156.427 91.3437 152.726 -51.6035 -123.039 54.8471 131.017 -8.65561 159.91 PRESSAVG: 5173000 11.6868 -22.7447 4.89877 -22.7447 -48.2515 22.839 4.89877 22.839 39.9867 GPRESSAVG: 5173000 11.5693 -22.4827 5.48088 -22.5984 -48.2219 22.2406 4.60971 23.0559 40.0005 TIMING: 5173000 CPU: 13473.9, 0.00258774/step Wall: 13473.9, 0.00258774/step, 3.46972 hours remaining, 211.351562 MB of memory in use. ENERGY: 5173000 604.9803 1764.8217 1727.7629 93.0992 -212119.7061 17973.9407 0.0000 0.0000 34132.7334 -155822.3679 296.0168 -189955.1013 -155725.0612 297.9573 -75.9446 -39.8520 560565.8733 1.1407 1.1160 PRESSURE: 5174000 -0.654437 -55.8307 52.2027 -55.8309 -218.935 -128.376 52.2025 -128.375 -264.975 GPRESSURE: 5174000 -6.021 -71.9152 3.02966 -41.9149 -155.173 -114.862 108.447 -66.2967 -231.687 PRESSAVG: 5174000 -7.71045 -17.0874 -11.5756 -17.0875 30.2187 -5.50276 -11.5756 -5.50277 -4.66234 GPRESSAVG: 5174000 -7.91594 -17.438 -11.8399 -16.6774 30.4741 -5.5792 -11.7355 -5.65268 -4.67394 TIMING: 5174000 CPU: 13476.5, 0.00256743/step Wall: 13476.5, 0.00256743/step, 3.44178 hours remaining, 211.351562 MB of memory in use. ENERGY: 5174000 601.6455 1778.4253 1720.0253 99.4845 -212563.5289 18126.0576 0.0000 0.0000 34572.5106 -155665.3802 299.8307 -190237.8908 -155576.5984 298.2643 -161.5215 -130.9603 561454.0420 5.9486 5.9614 PRESSURE: 5175000 69.7775 -26.6574 -53.0309 -26.6585 236.279 105.159 -53.0313 105.161 -140.394 GPRESSURE: 5175000 101.524 32.9353 -107.238 -20.7037 274.642 38.6569 -21.5602 102.906 -115.227 PRESSAVG: 5175000 -4.26192 1.03343 5.67768 1.03339 34.0958 -15.1753 5.67767 -15.1753 -15.4704 GPRESSAVG: 5175000 -4.21106 1.03341 5.82942 0.760469 34.1571 -15.12 5.59278 -14.9395 -15.6171 TIMING: 5175000 CPU: 13479, 0.00256735/step Wall: 13479, 0.00256735/step, 3.44096 hours remaining, 211.351562 MB of memory in use. ENERGY: 5175000 564.0185 1821.6835 1750.4903 107.1611 -212736.2660 18298.6147 0.0000 0.0000 34640.2734 -155554.0247 300.4184 -190194.2981 -155454.9062 299.2195 55.2207 86.9797 560890.3527 4.7878 4.7763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5175000 WRITING COORDINATES TO DCD FILE MD.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 -279.427 22.3952 -23.3181 22.396 -100.157 -157.722 -23.3169 -157.724 82.846 GPRESSURE: 5176000 -247.2 35.6911 -94.0311 -37.8817 -46.809 -172.832 -11.3554 -123.013 103.803 PRESSAVG: 5176000 6.58819 -4.05752 14.789 -4.05754 -13.3901 5.49168 14.789 5.49171 3.97176 GPRESSAVG: 5176000 6.51272 -4.06166 15.1621 -3.92872 -13.4552 5.6647 14.5339 5.10337 4.05945 TIMING: 5176000 CPU: 13482, 0.00294213/step Wall: 13482, 0.00294213/step, 3.94246 hours remaining, 211.351562 MB of memory in use. ENERGY: 5176000 626.3453 1776.0820 1730.0448 97.0831 -212362.3334 18330.8238 0.0000 0.0000 34308.0566 -155493.8978 297.5373 -189801.9544 -155393.1572 298.7813 -98.9128 -63.4021 563171.6055 -0.9434 -0.9610 LDB: ============= START OF LOAD BALANCING ============== 13486 LDB: ============== END OF LOAD BALANCING =============== 13486 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13486 LDB: ============= START OF LOAD BALANCING ============== 13486.3 LDB: Largest compute 5840 load 0.026889 is 22.5% of average load 0.119297 LDB: Average compute 0.001335 is 1.1% of average load 0.119297 LDB: TIME 13486.3 LOAD: AVG 0.119297 MAX 0.167735 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.273 MB LDB: TIME 13486.3 LOAD: AVG 0.119297 MAX 0.167735 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.477 MB LDB: TIME 13486.3 LOAD: AVG 0.119297 MAX 0.167735 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.477 MB LDB: ============== END OF LOAD BALANCING =============== 13486.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13486.3 PRESSURE: 5177000 150.003 102.153 -20.5023 102.153 -305.282 -144.188 -20.5012 -144.19 43.8144 GPRESSURE: 5177000 106.894 113.134 10.0545 76.1206 -225.874 -145.744 90.0594 -185.03 114.363 PRESSAVG: 5177000 -13.6345 12.9379 -18.8664 12.9379 25.7247 -4.86477 -18.8663 -4.86476 0.942054 GPRESSAVG: 5177000 -13.6396 12.8261 -18.8608 12.9636 25.6924 -4.58766 -18.2456 -5.34508 1.27513 TIMING: 5177000 CPU: 13484.5, 0.00258058/step Wall: 13484.5, 0.00258058/step, 3.45726 hours remaining, 211.093750 MB of memory in use. ENERGY: 5177000 626.7631 1775.3310 1745.4535 110.9459 -211998.7208 18134.2714 0.0000 0.0000 34791.2841 -154814.6718 301.7281 -189605.9559 -154725.7233 299.5840 -37.1549 -1.5389 560981.8863 4.3441 4.4427 PRESSURE: 5178000 236.491 3.91686 -33.1708 3.91809 63.346 46.2312 -33.1711 46.2292 470.199 GPRESSURE: 5178000 258.092 20.9285 -40.3351 -15.7462 167.897 58.3338 -101.579 20.5491 433.325 PRESSAVG: 5178000 -19.1455 -1.92878 -15.1073 -1.92883 12.567 -5.40428 -15.1073 -5.4043 22.3425 GPRESSAVG: 5178000 -19.133 -1.40592 -15.309 -1.87179 12.6105 -5.46163 -14.9141 -4.85917 22.2712 TIMING: 5178000 CPU: 13487.1, 0.00256122/step Wall: 13487.1, 0.00256122/step, 3.43061 hours remaining, 211.093750 MB of memory in use. ENERGY: 5178000 556.1516 1800.6368 1769.4422 103.4576 -212612.2210 18613.9825 0.0000 0.0000 34492.2171 -155276.3332 299.1344 -189768.5503 -155185.3006 300.5127 256.6786 286.4380 560176.9759 5.2547 5.2496 PRESSURE: 5179000 -87.2626 63.3648 -107.261 63.3651 -152.056 -74.1301 -107.26 -74.1281 -145.539 GPRESSURE: 5179000 -70.9398 120.461 -75.3459 6.30997 -144.201 -94.4303 -154.624 -55.1543 -76.8694 PRESSAVG: 5179000 8.39483 4.29699 1.58144 4.297 9.92108 -23.8812 1.58149 -23.8812 -18.1997 GPRESSAVG: 5179000 8.26191 3.95602 1.58722 4.07719 9.9022 -24.215 1.29362 -23.7633 -18.2491 TIMING: 5179000 CPU: 13489.7, 0.00255615/step Wall: 13489.7, 0.00255615/step, 3.42312 hours remaining, 211.093750 MB of memory in use. ENERGY: 5179000 600.1931 1767.1512 1753.1198 95.8119 -211881.6342 17945.1131 0.0000 0.0000 34519.9476 -155200.2975 299.3749 -189720.2451 -155108.1938 299.3428 -128.2861 -97.3367 563363.9725 0.0387 -0.0283 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5180000 WRITING COORDINATES TO RESTART FILE AT STEP 5180000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5180000 -0.505292 81.5224 -92.304 81.5218 -85.6908 -7.98054 -92.3052 -7.97999 -88.7395 GPRESSURE: 5180000 7.02201 79.0924 -159.607 116.145 -47.6851 -4.2915 -86.1554 -36.6824 -35.4785 PRESSAVG: 5180000 5.34427 12.7909 -11.4833 12.7909 2.01146 -2.8871 -11.4833 -2.88709 1.78495 GPRESSAVG: 5180000 5.58162 12.8357 -11.3446 12.5196 1.84618 -2.77507 -11.5613 -2.79656 1.87207 TIMING: 5180000 CPU: 13492.3, 0.0026347/step Wall: 13492.3, 0.0026347/step, 3.52757 hours remaining, 211.093750 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: 5180000 587.6356 1786.6921 1729.8582 102.2813 -212273.8866 18173.2511 0.0000 0.0000 34573.2555 -155320.9129 299.8372 -189894.1684 -155228.6103 299.5117 -58.3118 -25.3805 561507.1759 3.0469 3.1000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5180000 WRITING VELOCITIES TO RESTART FILE AT STEP 5180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13496.4 LDB: ============== END OF LOAD BALANCING =============== 13496.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13496.4 LDB: ============= START OF LOAD BALANCING ============== 13496.6 LDB: Largest compute 5840 load 0.025405 is 21.3% of average load 0.119160 LDB: Average compute 0.001336 is 1.1% of average load 0.119160 LDB: TIME 13496.6 LOAD: AVG 0.11916 MAX 0.16925 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.383 MB LDB: TIME 13496.6 LOAD: AVG 0.11916 MAX 0.16925 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.598 MB LDB: TIME 13496.6 LOAD: AVG 0.11916 MAX 0.16925 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.598 MB LDB: ============== END OF LOAD BALANCING =============== 13496.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13496.6 PRESSURE: 5181000 -109.539 142.254 -102.539 142.255 119.806 21.8923 -102.54 21.8928 21.9869 GPRESSURE: 5181000 -90.0391 153.83 -111.718 120.679 132.857 -30.5755 -18.0093 10.7509 90.3902 PRESSAVG: 5181000 -44.4692 40.1211 -16.7344 40.1211 -8.52371 2.66887 -16.7344 2.66887 43.1645 GPRESSAVG: 5181000 -44.4666 39.8985 -17.0886 40.51 -8.37584 2.95384 -16.541 1.97675 43.0763 TIMING: 5181000 CPU: 13494.9, 0.00259777/step Wall: 13494.9, 0.00259777/step, 3.4774 hours remaining, 209.761719 MB of memory in use. ENERGY: 5181000 625.1513 1724.0536 1742.5862 103.0927 -212770.3854 18358.2333 0.0000 0.0000 34826.2819 -155390.9864 302.0316 -190217.2683 -155291.4651 298.9873 10.7514 44.4026 561332.8520 -3.2761 -3.2554 PRESSURE: 5182000 -87.685 6.74003 109.761 6.74117 -26.2604 67.6505 109.761 67.6487 -36.3653 GPRESSURE: 5182000 -81.2691 30.8162 129.605 -47.1049 -3.40406 78.8411 42.7649 -21.7365 25.9078 PRESSAVG: 5182000 2.36002 22.3568 3.11619 22.3568 25.176 -12.9311 3.11617 -12.9311 -17.0413 GPRESSAVG: 5182000 2.28038 22.5121 3.25896 22.3175 25.3904 -12.862 3.08637 -12.262 -16.9486 TIMING: 5182000 CPU: 13497.5, 0.00255752/step Wall: 13497.5, 0.00255752/step, 3.42281 hours remaining, 209.761719 MB of memory in use. ENERGY: 5182000 633.1296 1797.4911 1771.1582 102.7870 -212367.9824 18176.9168 0.0000 0.0000 34262.8927 -155623.6070 297.1456 -189886.4998 -155534.8823 298.4157 -50.1036 -19.5884 562824.0001 3.4983 3.5741 PRESSURE: 5183000 -84.3946 184.632 -24.7092 184.632 94.4859 29.0753 -24.7096 29.076 62.4917 GPRESSURE: 5183000 -24.4087 148.037 -5.65407 169.412 115.626 49.7647 -152.72 35.861 72.5152 PRESSAVG: 5183000 -17.0706 22.7939 -17.87 22.7939 13.1548 14.9757 -17.8699 14.9757 1.48156 GPRESSAVG: 5183000 -16.9701 22.9364 -17.7614 22.4324 13.0809 14.8134 -18.1118 14.9519 1.2801 TIMING: 5183000 CPU: 13500, 0.00255507/step Wall: 13500, 0.00255507/step, 3.41883 hours remaining, 209.761719 MB of memory in use. ENERGY: 5183000 603.0803 1768.9022 1716.9805 98.7296 -212697.1404 18497.3169 0.0000 0.0000 34389.2193 -155622.9117 298.2411 -190012.1310 -155528.8626 298.4024 24.1943 54.5773 561071.5171 -0.8114 -0.8697 PRESSURE: 5184000 -41.8496 4.88553 -127.141 4.8846 -172.221 -95.146 -127.141 -95.1455 -372.248 GPRESSURE: 5184000 -39.2019 0.847562 -132.456 -23.503 -139.923 -189.26 -222.716 -76.1429 -304.275 PRESSAVG: 5184000 -30.2182 9.21743 12.005 9.2174 27.7347 -29.6956 12.0051 -29.6955 15.3308 GPRESSAVG: 5184000 -30.2625 9.36913 12.0448 9.37169 27.6211 -29.3817 12.1346 -30.2539 15.5631 TIMING: 5184000 CPU: 13502.6, 0.00255695/step Wall: 13502.6, 0.00255695/step, 3.42063 hours remaining, 209.761719 MB of memory in use. ENERGY: 5184000 628.8958 1761.2298 1737.9316 112.5836 -212457.2068 18295.1999 0.0000 0.0000 34333.1918 -155588.1745 297.7552 -189921.3662 -155496.0105 297.9938 -195.4393 -161.1333 563584.2399 4.2824 4.3072 LDB: ============= START OF LOAD BALANCING ============== 13506.6 LDB: ============== END OF LOAD BALANCING =============== 13506.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13506.6 LDB: ============= START OF LOAD BALANCING ============== 13506.9 LDB: Largest compute 5840 load 0.026847 is 22.5% of average load 0.119318 LDB: Average compute 0.001330 is 1.1% of average load 0.119318 LDB: TIME 13506.9 LOAD: AVG 0.119318 MAX 0.166669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 13506.9 LOAD: AVG 0.119318 MAX 0.166669 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 13506.9 LOAD: AVG 0.119318 MAX 0.166669 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13506.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13506.9 WRITING COORDINATES TO DCD FILE MD.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: 5185000 -39.6079 -57.3938 83.1876 -57.3924 -64.2373 -25.439 83.1864 -25.4392 51.7234 GPRESSURE: 5185000 53.296 6.20525 62.2791 -15.6469 -52.7604 3.16349 179.617 -85.7186 50.3065 PRESSAVG: 5185000 -6.9289 20.0297 -24.3087 20.0297 -23.6975 24.9295 -24.3087 24.9295 19.1551 GPRESSAVG: 5185000 -6.72061 19.7913 -24.5753 20.2732 -23.8166 25.2406 -23.6353 24.8011 19.2369 TIMING: 5185000 CPU: 13505.5, 0.00296003/step Wall: 13505.5, 0.00296003/step, 3.95903 hours remaining, 210.785156 MB of memory in use. ENERGY: 5185000 620.6355 1803.2416 1720.1975 96.5451 -212619.8407 18370.8995 0.0000 0.0000 34394.9312 -155613.3902 298.2907 -190008.3214 -155524.1806 298.4837 -17.3739 16.9474 560112.4284 -3.8238 -3.7668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5185000 PRESSURE: 5186000 80.3496 182.978 -128.409 182.978 -125.928 -136.113 -128.409 -136.113 -66.8601 GPRESSURE: 5186000 124.01 197.36 -126.357 236.298 -59.5661 -198.163 -70.9657 -29.8901 -84.6231 PRESSAVG: 5186000 -15.0966 -7.16201 8.98719 -7.16204 -21.5487 -20.4031 8.98721 -20.4031 34.8238 GPRESSAVG: 5186000 -15.1222 -6.88096 8.99895 -6.75401 -21.7962 -20.7769 8.94063 -19.993 35.0425 TIMING: 5186000 CPU: 13508.1, 0.002578/step Wall: 13508.1, 0.002578/step, 3.44736 hours remaining, 210.785156 MB of memory in use. ENERGY: 5186000 571.5925 1802.1796 1737.6399 115.6064 -212279.9980 18148.5101 0.0000 0.0000 34484.4111 -155420.0584 299.0667 -189904.4695 -155325.4909 298.7881 -37.4796 -6.7263 560745.1317 -0.6072 -0.6253 PRESSURE: 5187000 -41.1508 -65.9295 -30.736 -65.9311 -250.736 -71.7922 -30.7362 -71.7924 9.36663 GPRESSURE: 5187000 -119.018 -74.3474 81.2297 -98.7296 -154.341 -29.5751 -53.8695 -111.925 88.9363 PRESSAVG: 5187000 -1.01387 -5.87655 -20.0339 -5.87655 -2.86624 -15.7186 -20.0339 -15.7186 -2.09013 GPRESSAVG: 5187000 -0.960012 -6.00082 -20.0598 -5.72901 -3.01842 -15.6616 -20.2199 -15.8122 -2.08518 TIMING: 5187000 CPU: 13510.7, 0.00255588/step Wall: 13510.7, 0.00255588/step, 3.41708 hours remaining, 210.785156 MB of memory in use. ENERGY: 5187000 623.1576 1818.1914 1732.9056 89.9752 -212272.7151 18060.5377 0.0000 0.0000 34675.7070 -155272.2406 300.7257 -189947.9476 -155186.9482 299.4639 -94.1733 -61.4741 560978.9813 -1.9901 -2.0212 PRESSURE: 5188000 -45.4665 -125.784 -10.4248 -125.785 -76.8544 -137.197 -10.4244 -137.197 272.994 GPRESSURE: 5188000 16.4783 -166.097 42.3465 -123.428 -42.9931 -119.881 -52.6315 -145.415 282.387 PRESSAVG: 5188000 -5.51877 -7.46172 10.9719 -7.46173 -13.5421 2.06491 10.9719 2.06487 25.6966 GPRESSAVG: 5188000 -5.35229 -7.38516 11.2745 -8.00267 -13.5827 2.3968 11.086 2.07289 25.8371 TIMING: 5188000 CPU: 13513.2, 0.0025691/step Wall: 13513.2, 0.0025691/step, 3.43403 hours remaining, 210.785156 MB of memory in use. ENERGY: 5188000 627.1500 1779.8388 1722.2207 114.0795 -212049.1714 18121.2466 0.0000 0.0000 34675.2055 -155009.4303 300.7214 -189684.6359 -154911.1658 299.8388 50.2242 85.2909 559349.2816 2.2119 2.3007 LDB: ============= START OF LOAD BALANCING ============== 13517.3 LDB: ============== END OF LOAD BALANCING =============== 13517.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13517.3 LDB: ============= START OF LOAD BALANCING ============== 13517.5 LDB: Largest compute 5840 load 0.024948 is 20.9% of average load 0.119228 LDB: Average compute 0.001336 is 1.1% of average load 0.119228 LDB: TIME 13517.5 LOAD: AVG 0.119228 MAX 0.170272 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 13517.5 LOAD: AVG 0.119228 MAX 0.170272 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: TIME 13517.5 LOAD: AVG 0.119228 MAX 0.170272 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: ============== END OF LOAD BALANCING =============== 13517.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13517.5 PRESSURE: 5189000 26.7718 -251.879 84.8966 -251.877 72.6171 19.56 84.8961 19.56 160.669 GPRESSURE: 5189000 10.1283 -254.86 103.929 -248.797 111.973 29.9 145.867 17.1476 235.091 PRESSAVG: 5189000 -8.6505 4.90774 4.02291 4.9078 29.2584 -4.67472 4.02286 -4.67467 -1.98697 GPRESSAVG: 5189000 -8.77947 5.041 3.32728 5.37208 29.0978 -5.0656 4.46713 -4.67635 -1.96733 TIMING: 5189000 CPU: 13515.8, 0.00257324/step Wall: 13515.8, 0.00257324/step, 3.43886 hours remaining, 210.074219 MB of memory in use. ENERGY: 5189000 614.0427 1774.3704 1746.3214 89.6250 -212603.3284 18546.5399 0.0000 0.0000 34676.4108 -155156.0182 300.7318 -189832.4291 -155059.0881 300.3424 86.6859 119.0641 563475.2069 6.2070 6.1170 PRESSURE: 5190000 28.1137 132.461 -30.9435 132.461 91.9917 -20.3201 -30.9433 -20.3215 21.2647 GPRESSURE: 5190000 52.8168 169.378 -64.1091 205.361 116.759 7.68277 20.919 -71.1941 80.9798 PRESSAVG: 5190000 4.07458 -33.6594 9.005 -33.6593 -28.7821 43.2346 9.00503 43.2345 23.1699 GPRESSAVG: 5190000 4.28915 -33.6278 9.04211 -33.6528 -28.8024 43.1088 8.63688 43.2479 23.0898 TIMING: 5190000 CPU: 13518.4, 0.00256591/step Wall: 13518.4, 0.00256591/step, 3.42834 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: 5190000 620.9964 1733.3395 1723.2130 96.7426 -212722.9063 18446.9896 0.0000 0.0000 34731.0710 -155370.5541 301.2059 -190101.6251 -155279.3219 299.6510 47.1233 83.5184 561777.2226 -0.5125 -0.4745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5190000 WRITING COORDINATES TO DCD FILE MD.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 -182.647 77.6921 43.0523 77.6909 -99.4724 -26.5614 43.0524 -26.561 -170.198 GPRESSURE: 5191000 -209.648 70.4382 -17.1047 134.549 4.19599 -30.1482 138.028 28.3179 -148.064 PRESSAVG: 5191000 12.499 8.06671 17.689 8.06675 11.5814 -19.6805 17.689 -19.6805 -32.3439 GPRESSAVG: 5191000 12.1845 7.91514 17.8753 7.7212 11.7265 -19.4887 17.689 -20.0421 -32.4514 TIMING: 5191000 CPU: 13521, 0.00259392/step Wall: 13521, 0.00259392/step, 3.46504 hours remaining, 210.074219 MB of memory in use. ENERGY: 5191000 567.1701 1812.8777 1757.9348 106.9637 -212092.0386 18060.9086 0.0000 0.0000 34235.8903 -155550.2934 296.9114 -189786.1837 -155454.4567 298.8591 -150.7722 -117.8389 561255.1270 -2.7545 -2.8468 PRESSURE: 5192000 30.3998 -59.1331 178.049 -59.133 57.0191 108.862 178.049 108.863 11.7408 GPRESSURE: 5192000 74.7209 -44.8821 194.723 -125.546 68.9508 49.8569 182.647 93.9008 53.6698 PRESSAVG: 5192000 -8.77738 36.6118 10.4356 36.6118 -4.72617 -7.84618 10.4356 -7.84613 7.71292 GPRESSAVG: 5192000 -8.79416 36.6 10.2685 36.8922 -4.9093 -8.40166 10.4297 -7.57899 7.71006 TIMING: 5192000 CPU: 13523.5, 0.002558/step Wall: 13523.5, 0.002558/step, 3.41635 hours remaining, 210.074219 MB of memory in use. ENERGY: 5192000 602.2471 1751.6988 1739.4919 108.2037 -212262.0942 18241.5331 0.0000 0.0000 34466.1897 -155352.7300 298.9087 -189818.9197 -155260.2034 299.0394 33.0532 65.7805 560722.9815 -1.9302 -1.9978 LDB: ============= START OF LOAD BALANCING ============== 13527.6 LDB: ============== END OF LOAD BALANCING =============== 13527.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13527.6 LDB: ============= START OF LOAD BALANCING ============== 13527.8 LDB: Largest compute 5840 load 0.025552 is 21.4% of average load 0.119229 LDB: Average compute 0.001328 is 1.1% of average load 0.119229 LDB: TIME 13527.8 LOAD: AVG 0.119229 MAX 0.167607 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.359 MB LDB: TIME 13527.8 LOAD: AVG 0.119229 MAX 0.167607 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.434 MB LDB: TIME 13527.8 LOAD: AVG 0.119229 MAX 0.167607 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13527.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13527.8 PRESSURE: 5193000 -142.045 -20.6445 18.1725 -20.6444 77.8345 -27.5845 18.1725 -27.5846 76.2681 GPRESSURE: 5193000 -73.7218 6.0504 14.4567 23.0747 94.2068 -57.4223 -48.7292 69.5479 84.6403 PRESSAVG: 5193000 8.89394 4.06555 -13.6424 4.06554 -3.93082 1.5241 -13.6424 1.52414 0.37345 GPRESSAVG: 5193000 8.75872 3.99832 -13.1926 3.8244 -3.89079 2.14806 -14.0128 1.68134 0.341225 TIMING: 5193000 CPU: 13526.1, 0.00257734/step Wall: 13526.1, 0.00257734/step, 3.44147 hours remaining, 210.785156 MB of memory in use. ENERGY: 5193000 589.0983 1805.2826 1754.4875 109.5116 -212412.6200 18296.2478 0.0000 0.0000 34432.3437 -155425.6485 298.6151 -189857.9921 -155334.1777 299.4930 4.0191 35.0418 561250.6236 1.7789 1.7364 PRESSURE: 5194000 -114.053 -59.2305 -45.0641 -59.2306 -218.306 -16.6299 -45.0648 -16.6297 -157.967 GPRESSURE: 5194000 -70.6915 -79.595 -7.4883 -0.700466 -230.338 5.71082 -70.317 -107.283 -100.014 PRESSAVG: 5194000 5.67143 -5.81746 -11.0215 -5.81751 -2.96086 -7.31485 -11.0215 -7.31485 -12.7172 GPRESSAVG: 5194000 5.87169 -6.04542 -10.9785 -5.61289 -3.04897 -7.52721 -10.7877 -7.49759 -12.8408 TIMING: 5194000 CPU: 13528.7, 0.00256496/step Wall: 13528.7, 0.00256496/step, 3.42422 hours remaining, 210.785156 MB of memory in use. ENERGY: 5194000 562.4281 1773.8893 1767.8281 91.2414 -212273.5900 18097.7676 0.0000 0.0000 34354.8487 -155625.5868 297.9431 -189980.4355 -155535.5369 298.5720 -163.4419 -133.6809 563264.5470 -3.3355 -3.3394 PRESSURE: 5195000 -294.415 67.8387 -161.36 67.8391 -433.61 -51.4018 -161.36 -51.4005 0.547609 GPRESSURE: 5195000 -290.31 71.8429 -124.334 29.8118 -303.807 -19.7656 -141.802 -114.836 -41.2748 PRESSAVG: 5195000 -48.9286 -2.32157 -35.2867 -2.32161 23.8981 16.3991 -35.2867 16.3991 43.3275 GPRESSAVG: 5195000 -48.9034 -2.44224 -35.3258 -2.18799 23.8203 16.2047 -35.3819 16.5357 43.1147 TIMING: 5195000 CPU: 13531.2, 0.00256876/step Wall: 13531.2, 0.00256876/step, 3.42858 hours remaining, 210.785156 MB of memory in use. ENERGY: 5195000 596.0676 1756.5250 1752.2737 105.3928 -212298.4083 17966.4262 0.0000 0.0000 34577.0531 -155544.6699 299.8701 -190121.7230 -155458.0232 298.6142 -242.4925 -211.7975 562499.4683 6.0990 6.0106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5195000 WRITING COORDINATES TO DCD FILE MD.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 22.46 49.6778 -239.259 49.6782 -297.059 24.357 -239.259 24.3577 75.7741 GPRESSURE: 5196000 -8.60345 -7.02982 -256.669 109.249 -212.862 -46.0347 -144.514 118.711 117.351 PRESSAVG: 5196000 0.802693 -30.2522 -18.2904 -30.2522 -19.4787 8.51359 -18.2904 8.51359 14.2568 GPRESSAVG: 5196000 0.807728 -30.5246 -18.0323 -30.404 -19.611 8.91934 -18.3524 8.79719 14.1166 TIMING: 5196000 CPU: 13533.8, 0.00258676/step Wall: 13533.8, 0.00258676/step, 3.45189 hours remaining, 210.785156 MB of memory in use. ENERGY: 5196000 595.2328 1752.1806 1767.4379 108.2620 -212356.0220 18347.7952 0.0000 0.0000 34403.7677 -155381.3459 298.3673 -189785.1135 -155290.9088 299.2185 -66.2749 -34.7050 562936.2778 -1.4731 -1.5622 LDB: ============= START OF LOAD BALANCING ============== 13537.9 LDB: ============== END OF LOAD BALANCING =============== 13537.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13537.9 LDB: ============= START OF LOAD BALANCING ============== 13538.1 LDB: Largest compute 5840 load 0.026921 is 22.6% of average load 0.119204 LDB: Average compute 0.001334 is 1.1% of average load 0.119204 LDB: TIME 13538.1 LOAD: AVG 0.119204 MAX 0.166754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 13538.1 LOAD: AVG 0.119204 MAX 0.166754 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 13538.1 LOAD: AVG 0.119204 MAX 0.166754 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 13538.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13538.1 PRESSURE: 5197000 -117.791 54.3841 -63.9072 54.3827 -221.255 106.066 -63.9078 106.064 -23.0544 GPRESSURE: 5197000 -34.5185 29.2885 -105.998 144.625 -197.458 95.5143 -16.4218 129.582 -30.1199 PRESSAVG: 5197000 2.01566 6.10186 -25.5337 6.10191 -39.3202 -1.34145 -25.5337 -1.34143 30.1598 GPRESSAVG: 5197000 1.83496 6.36433 -25.8148 6.05885 -39.3332 -1.1218 -25.2755 -1.50437 30.3866 TIMING: 5197000 CPU: 13536.4, 0.00258365/step Wall: 13536.4, 0.00258365/step, 3.44701 hours remaining, 211.296875 MB of memory in use. ENERGY: 5197000 599.3742 1765.1083 1746.0685 106.2829 -212518.4312 18220.1288 0.0000 0.0000 34671.6491 -155409.8194 300.6905 -190081.4685 -155313.6992 299.4722 -120.7000 -87.3655 560899.3684 -2.3816 -2.3706 PRESSURE: 5198000 43.8161 40.0217 -108.086 40.0226 -223.463 -121.736 -108.087 -121.735 -85.8204 GPRESSURE: 5198000 16.0122 35.1992 -111.68 39.7446 -162.612 -209.289 -80.7168 -63.8508 -28.9538 PRESSAVG: 5198000 -2.09219 10.2235 32.6273 10.2235 -0.655671 9.25399 32.6273 9.25399 0.986467 GPRESSAVG: 5198000 -1.99626 10.3301 32.235 10.1167 -0.709442 9.12445 33.0667 9.02428 0.78144 TIMING: 5198000 CPU: 13539, 0.00257243/step Wall: 13539, 0.00257243/step, 3.43134 hours remaining, 211.500000 MB of memory in use. ENERGY: 5198000 606.1455 1733.4208 1715.2462 101.9455 -212195.6437 18257.4725 0.0000 0.0000 34557.2978 -155224.1154 299.6988 -189781.4132 -155137.1145 299.2321 -88.4891 -58.5178 562590.8179 -0.5871 -0.6414 PRESSURE: 5199000 -260.038 159.573 -15.6803 159.574 -15.4676 23.0522 -15.6807 23.0519 6.47356 GPRESSURE: 5199000 -247.466 180.114 -52.6884 218.569 32.1103 91.7889 -69.2884 -84.2393 43.0238 PRESSAVG: 5199000 -12.5501 35.0662 -9.31167 35.0662 17.8758 5.40149 -9.31169 5.40145 -16.4771 GPRESSAVG: 5199000 -12.2319 34.9986 -9.11359 34.8968 17.6054 5.59341 -9.58656 5.59233 -16.41 TIMING: 5199000 CPU: 13541.5, 0.00255955/step Wall: 13541.5, 0.00255955/step, 3.41344 hours remaining, 211.500000 MB of memory in use. ENERGY: 5199000 622.8579 1715.8929 1757.5328 103.4835 -212392.4439 18233.3657 0.0000 0.0000 34593.2491 -155366.0619 300.0106 -189959.3110 -155269.8644 299.3558 -89.6775 -57.4439 562579.4440 -3.7171 -3.6789 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 5200000 -141.754 -120.479 -205.406 -120.48 140.949 -23.2441 -205.406 -23.2445 66.2421 GPRESSURE: 5200000 -82.4131 -102.12 -199.602 -133.845 154.587 -69.7678 -144.146 -60.4791 86.2939 PRESSAVG: 5200000 -27.7508 -3.97829 17.2706 -3.97826 29.1189 -29.1396 17.2707 -29.1396 -20.8814 GPRESSAVG: 5200000 -28.1274 -4.16729 17.3974 -3.86529 28.9813 -29.5164 17.6186 -29.2463 -20.7799 TIMING: 5200000 CPU: 13544.1, 0.00261619/step Wall: 13544.1, 0.00261619/step, 3.48825 hours remaining, 211.500000 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: 5200000 625.2381 1771.8141 1755.8644 101.2958 -212473.6161 18312.5705 0.0000 0.0000 34500.9458 -155405.8874 299.2101 -189906.8331 -155310.6049 299.7267 21.8122 52.8225 562789.3030 -6.5045 -6.6420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5200000 LDB: ============= START OF LOAD BALANCING ============== 13548.2 LDB: ============== END OF LOAD BALANCING =============== 13548.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13548.2 LDB: ============= START OF LOAD BALANCING ============== 13548.5 LDB: Largest compute 5840 load 0.026141 is 21.9% of average load 0.119300 LDB: Average compute 0.001327 is 1.1% of average load 0.119300 LDB: TIME 13548.5 LOAD: AVG 0.1193 MAX 0.168114 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 13548.5 LOAD: AVG 0.1193 MAX 0.168114 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: TIME 13548.5 LOAD: AVG 0.1193 MAX 0.168114 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13548.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13548.5 PRESSURE: 5201000 -216.034 60.446 122.971 60.4467 -369.106 1.88258 122.971 1.88205 -405.945 GPRESSURE: 5201000 -146.132 73.911 52.9263 52.6854 -344.434 -12.1982 186.591 15.8812 -394.106 PRESSAVG: 5201000 27.7803 -24.2893 -18.0092 -24.2893 -19.6703 -1.77124 -18.0092 -1.77123 -20.1379 GPRESSAVG: 5201000 28.0901 -24.0853 -18.1673 -24.1842 -19.7603 -1.82392 -17.9266 -1.73481 -20.1086 TIMING: 5201000 CPU: 13546.7, 0.00259207/step Wall: 13546.7, 0.00259207/step, 3.45538 hours remaining, 211.808594 MB of memory in use. ENERGY: 5201000 611.2282 1859.6889 1748.4449 111.2396 -212125.0002 17741.3809 0.0000 0.0000 34700.7848 -155352.2328 300.9432 -190053.0177 -155254.8441 298.9350 -330.3616 -294.8907 562665.9727 -4.0093 -3.9263 PRESSURE: 5202000 119.932 116.143 -10.8705 116.144 66.0326 -3.28591 -10.8698 -3.28647 -4.49282 GPRESSURE: 5202000 116.429 169.658 24.7633 89.0671 142.34 9.47309 -10.1502 31.3233 5.29157 PRESSAVG: 5202000 27.1921 -11.781 28.3802 -11.7809 -1.03955 -12.6737 28.3802 -12.6737 -32.8281 GPRESSAVG: 5202000 26.8834 -11.9757 28.3041 -11.8683 -0.766726 -11.917 27.9157 -12.8729 -32.7384 TIMING: 5202000 CPU: 13549.3, 0.00257467/step Wall: 13549.3, 0.00257467/step, 3.43146 hours remaining, 212.011719 MB of memory in use. ENERGY: 5202000 612.9020 1795.4842 1736.9507 92.7548 -212271.2812 18388.7265 0.0000 0.0000 34352.4295 -155292.0336 297.9221 -189644.4631 -155204.4160 299.2748 60.4904 88.0202 563092.5835 -2.2252 -2.2072 PRESSURE: 5203000 -257.298 235.726 138.236 235.725 16.1294 -27.3191 138.238 -27.3198 -264.785 GPRESSURE: 5203000 -203.508 177.929 163.516 310.657 29.8444 -9.60661 114.709 -93.1911 -231.434 PRESSAVG: 5203000 2.18023 -10.1622 8.96206 -10.1622 32.8312 -6.44299 8.96203 -6.44296 -21.1404 GPRESSAVG: 5203000 2.55592 -9.60708 9.13721 -9.92309 32.737 -6.63689 8.90312 -6.22791 -21.1829 TIMING: 5203000 CPU: 13551.9, 0.0025692/step Wall: 13551.9, 0.0025692/step, 3.42345 hours remaining, 212.011719 MB of memory in use. ENERGY: 5203000 593.9789 1762.5012 1765.7743 103.0192 -212109.2905 17876.0031 0.0000 0.0000 34375.0308 -155632.9829 298.1181 -190008.0137 -155538.0928 298.7028 -168.6509 -135.0324 560420.7882 4.6237 4.7033 PRESSURE: 5204000 61.0691 -60.3329 -36.0031 -60.3338 -141.965 -27.1 -36.0044 -27.1001 -119.832 GPRESSURE: 5204000 64.3463 -26.6155 57.263 -107.813 -81.1269 -103.87 29.3409 49.4701 -85.4199 PRESSAVG: 5204000 3.98558 18.7306 -27.8415 18.7307 3.34158 15.0885 -27.8415 15.0886 -7.50334 GPRESSAVG: 5204000 4.0884 18.6872 -28.0534 18.6973 3.18391 14.7728 -27.7043 15.3618 -7.54072 TIMING: 5204000 CPU: 13554.5, 0.00257261/step Wall: 13554.5, 0.00257261/step, 3.42729 hours remaining, 212.011719 MB of memory in use. ENERGY: 5204000 626.3271 1812.8704 1721.0994 105.3768 -212774.5154 18422.2131 0.0000 0.0000 34298.0580 -155788.5705 297.4505 -190086.6286 -155688.0824 297.4180 -66.9094 -34.0668 563095.2051 -0.0587 -0.0895 LDB: ============= START OF LOAD BALANCING ============== 13558.5 LDB: ============== END OF LOAD BALANCING =============== 13558.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13558.5 LDB: ============= START OF LOAD BALANCING ============== 13558.8 LDB: Largest compute 5840 load 0.027555 is 23.1% of average load 0.119293 LDB: Average compute 0.001323 is 1.1% of average load 0.119293 LDB: TIME 13558.8 LOAD: AVG 0.119293 MAX 0.166861 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 13558.8 LOAD: AVG 0.119293 MAX 0.166861 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.141 MB LDB: TIME 13558.8 LOAD: AVG 0.119293 MAX 0.166861 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.141 MB LDB: ============== END OF LOAD BALANCING =============== 13558.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13558.8 WRITING COORDINATES TO DCD FILE MD.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: 5205000 -162.675 -19.5071 52.0846 -19.5077 -161.321 10.1486 52.0842 10.1481 -179.042 GPRESSURE: 5205000 -121.06 71.4398 35.4351 -73.9703 -148.3 -25.0527 69.6216 88.034 -135.285 PRESSAVG: 5205000 -26.0249 -0.181564 -28.0604 -0.181535 33.7809 -17.8315 -28.0603 -17.8314 7.10111 GPRESSAVG: 5205000 -26.159 -0.209152 -27.9675 -0.47541 33.6198 -17.5749 -28.4298 -17.6904 7.53317 TIMING: 5205000 CPU: 13557.1, 0.00261731/step Wall: 13557.1, 0.00261731/step, 3.48612 hours remaining, 212.066406 MB of memory in use. ENERGY: 5205000 609.2700 1800.0144 1751.0895 91.5811 -212552.2503 18030.1264 0.0000 0.0000 34600.3496 -155669.8193 300.0722 -190270.1689 -155578.6640 298.6689 -167.6791 -134.8817 560974.7923 4.9524 4.9980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5205000 PRESSURE: 5206000 -180.942 95.7394 80.4769 95.7402 272.345 -22.3813 80.4765 -22.3813 -213.463 GPRESSURE: 5206000 -133.048 166.093 57.2491 92.2045 279.018 39.3563 -16.9023 -11.6515 -161.565 PRESSAVG: 5206000 30.0267 2.77007 -5.22477 2.77013 -6.28753 29.8424 -5.22475 29.8424 -15.7076 GPRESSAVG: 5206000 30.3878 2.49728 -5.01303 2.93792 -6.27404 29.793 -5.13915 30.0418 -16.0103 TIMING: 5206000 CPU: 13559.6, 0.00256139/step Wall: 13559.6, 0.00256139/step, 3.41092 hours remaining, 212.066406 MB of memory in use. ENERGY: 5206000 590.3702 1741.1884 1769.6907 105.7224 -212344.8621 18215.6851 0.0000 0.0000 34489.8076 -155432.3976 299.1135 -189922.2052 -155331.1264 299.1146 -40.6869 -5.1982 560433.2606 2.6772 2.7012 PRESSURE: 5207000 29.4832 119.731 -2.48111 119.731 -77.4327 -89.605 -2.48105 -89.6046 94.4932 GPRESSURE: 5207000 80.9868 122.397 -70.9806 144.625 -40.1575 -191.306 20.4326 -92.9125 104.332 PRESSAVG: 5207000 22.412 6.49744 31.59 6.49745 4.82265 1.12026 31.59 1.12022 0.530731 GPRESSAVG: 5207000 22.4688 6.78907 31.3763 6.57332 4.83346 1.11408 31.6337 1.1181 0.531354 TIMING: 5207000 CPU: 13562.2, 0.002565/step Wall: 13562.2, 0.002565/step, 3.41501 hours remaining, 212.066406 MB of memory in use. ENERGY: 5207000 610.2831 1760.0889 1729.0391 103.8112 -212216.3782 18299.8102 0.0000 0.0000 34423.0009 -155290.3447 298.5341 -189713.3456 -155198.9752 299.3708 15.5145 48.3871 560775.6249 9.2551 9.2779 PRESSURE: 5208000 -146.719 -7.07482 -40.8516 -7.07501 45.4618 30.5903 -40.8507 30.5894 -247.988 GPRESSURE: 5208000 -10.8413 -72.5203 -46.942 25.2537 34.5682 48.848 -9.76875 62.7832 -274.464 PRESSAVG: 5208000 2.17399 13.6006 22.6661 13.6006 -28.9861 8.27978 22.6661 8.27977 31.1141 GPRESSAVG: 5208000 2.26264 13.3432 22.6544 14.0732 -28.9303 8.40416 22.6909 8.44432 31.2257 TIMING: 5208000 CPU: 13564.8, 0.00257596/step Wall: 13564.8, 0.00257596/step, 3.42889 hours remaining, 212.066406 MB of memory in use. ENERGY: 5208000 608.2474 1772.8493 1748.6488 107.5326 -212337.8701 18242.3422 0.0000 0.0000 34483.2084 -155375.0415 299.0563 -189858.2499 -155289.5038 299.0478 -116.4150 -83.5790 562505.4831 1.4340 1.5193 LDB: ============= START OF LOAD BALANCING ============== 13568.8 LDB: ============== END OF LOAD BALANCING =============== 13568.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13568.8 LDB: ============= START OF LOAD BALANCING ============== 13569.1 LDB: Largest compute 5840 load 0.025706 is 21.6% of average load 0.119245 LDB: Average compute 0.001331 is 1.1% of average load 0.119245 LDB: TIME 13569.1 LOAD: AVG 0.119245 MAX 0.165348 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 13569.1 LOAD: AVG 0.119245 MAX 0.165348 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 13569.1 LOAD: AVG 0.119245 MAX 0.165348 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: ============== END OF LOAD BALANCING =============== 13569.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13569.1 PRESSURE: 5209000 -237.105 -16.5791 -43.268 -16.578 -130.832 -59.8098 -43.2675 -59.8101 66.7015 GPRESSURE: 5209000 -234.201 19.8925 14.2099 18.7879 -73.1895 -38.8032 13.0851 -13.5358 96.4197 PRESSAVG: 5209000 14.2257 -0.686478 -11.2234 -0.686478 -2.20796 4.40051 -11.2234 4.40049 -8.23857 GPRESSAVG: 5209000 14.4193 -0.489349 -11.2723 -1.26621 -2.27179 4.1329 -11.7336 3.94441 -8.34435 TIMING: 5209000 CPU: 13567.4, 0.0025803/step Wall: 13567.4, 0.0025803/step, 3.43395 hours remaining, 210.785156 MB of memory in use. ENERGY: 5209000 595.7303 1750.8705 1733.7453 109.1468 -212176.2652 18031.4149 0.0000 0.0000 34429.5764 -155525.7811 298.5911 -189955.3575 -155429.8073 298.6965 -100.4118 -70.3237 561271.1803 1.2597 1.2677 WRITING COORDINATES TO DCD FILE MD.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: 5210000 -4.54684 110.476 27.9286 110.475 -7.72773 26.3363 27.9284 26.3375 -20.307 GPRESSURE: 5210000 23.4784 52.8841 -6.7172 149.868 59.732 87.808 -121.059 -43.6357 -10.4714 PRESSAVG: 5210000 8.45383 3.91454 -6.15019 3.91456 -27.8329 28.8888 -6.15015 28.8888 18.5516 GPRESSAVG: 5210000 8.29227 3.59293 -6.18938 3.96453 -27.7268 28.7204 -5.97866 28.7232 18.5796 TIMING: 5210000 CPU: 13570.2, 0.00288852/step Wall: 13570.2, 0.00288852/step, 3.84334 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: 5210000 625.6624 1797.5711 1747.0700 98.8162 -212435.2821 18264.9129 0.0000 0.0000 34545.3209 -155355.9287 299.5949 -189901.2495 -155260.1691 298.9439 -10.8605 24.2463 562174.8855 -0.2758 -0.2849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5210000 PRESSURE: 5211000 -200.385 18.8765 108.681 18.8761 148.102 -3.66158 108.681 -3.66034 -142.117 GPRESSURE: 5211000 -125.504 19.0812 112.204 -113.373 150.309 -28.8667 119.527 -27.1735 -122.579 PRESSAVG: 5211000 5.02577 -17.3124 16.4702 -17.3124 1.44766 37.2645 16.4702 37.2645 4.14922 GPRESSAVG: 5211000 5.01424 -17.0652 16.4979 -17.1465 1.22336 37.7869 16.7164 37.6995 4.1491 TIMING: 5211000 CPU: 13572.8, 0.00256881/step Wall: 13572.8, 0.00256881/step, 3.41723 hours remaining, 210.785156 MB of memory in use. ENERGY: 5211000 604.8044 1830.3911 1734.7387 105.2048 -212375.2691 18198.6059 0.0000 0.0000 34621.1538 -155280.3705 300.2526 -189901.5243 -155186.2593 299.1892 -64.8002 -32.5916 561065.2419 3.5409 3.4622 PRESSURE: 5212000 18.1471 261.066 142.777 261.066 -159.316 70.6896 142.777 70.6895 -261.331 GPRESSURE: 5212000 26.8901 253.779 115.883 307.656 -159.121 108.377 116.465 2.37227 -176.78 PRESSAVG: 5212000 -37.7361 13.0912 5.01954 13.0912 16.3335 -7.76851 5.01952 -7.76853 5.07936 GPRESSAVG: 5212000 -38.0058 13.2917 5.36785 12.7162 16.5155 -7.69057 5.02359 -8.10829 5.04757 TIMING: 5212000 CPU: 13575.4, 0.00257111/step Wall: 13575.4, 0.00257111/step, 3.41957 hours remaining, 210.785156 MB of memory in use. ENERGY: 5212000 583.9947 1750.7933 1722.6920 99.1448 -211909.1981 18019.8042 0.0000 0.0000 34569.0408 -155163.7284 299.8006 -189732.7691 -155072.1260 299.4341 -134.1666 -103.0034 563011.1334 -5.4411 -5.4809 LDB: ============= START OF LOAD BALANCING ============== 13579.4 LDB: ============== END OF LOAD BALANCING =============== 13579.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13579.4 LDB: ============= START OF LOAD BALANCING ============== 13579.7 LDB: Largest compute 5840 load 0.025762 is 21.6% of average load 0.119261 LDB: Average compute 0.001330 is 1.1% of average load 0.119261 LDB: TIME 13579.7 LOAD: AVG 0.119261 MAX 0.165874 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 13579.7 LOAD: AVG 0.119261 MAX 0.165874 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 13579.7 LOAD: AVG 0.119261 MAX 0.165874 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 13579.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13579.7 PRESSURE: 5213000 301.122 13.4572 43.168 13.4582 221.955 105.28 43.1669 105.282 92.6444 GPRESSURE: 5213000 353.913 61.991 51.4836 -32.4842 221.807 151.628 3.6382 148.218 133.19 PRESSAVG: 5213000 -22.3417 34.2991 11.9352 34.2991 6.86783 0.601767 11.9352 0.601758 22.6724 GPRESSAVG: 5213000 -22.4523 34.4021 11.3381 34.3051 6.96578 0.808889 12.2645 0.0467377 22.8339 TIMING: 5213000 CPU: 13578, 0.00258082/step Wall: 13578, 0.00258082/step, 3.43177 hours remaining, 210.273438 MB of memory in use. ENERGY: 5213000 609.8039 1775.4835 1744.4011 97.1135 -212334.6646 18507.0469 0.0000 0.0000 34544.5282 -155056.2876 299.5881 -189600.8158 -154961.5536 300.1878 205.2406 236.3033 561115.1436 2.3995 2.4492 PRESSURE: 5214000 -12.0139 -198.321 -50.6754 -198.321 -83.5805 -47.8235 -50.6752 -47.8228 -102.238 GPRESSURE: 5214000 55.9671 -128.313 -87.2832 -197.852 -57.6509 15.41 -90.4797 53.314 -73.96 PRESSAVG: 5214000 26.94 7.35536 -0.976041 7.35539 -22.7505 27.4817 -0.976028 27.4817 -2.04269 GPRESSAVG: 5214000 27.2128 7.22598 -0.542182 7.51378 -22.7706 27.4167 -1.5358 28.3894 -2.14466 TIMING: 5214000 CPU: 13580.5, 0.00256357/step Wall: 13580.5, 0.00256357/step, 3.40813 hours remaining, 210.273438 MB of memory in use. ENERGY: 5214000 563.4460 1847.1716 1725.5485 97.4867 -212215.6022 18096.1414 0.0000 0.0000 34561.8927 -155323.9153 299.7387 -189885.8080 -155232.1848 300.0912 -65.9440 -25.2146 560470.5690 0.7156 0.7658 PRESSURE: 5215000 -6.99762 74.9766 105.387 74.9766 168.477 -47.2062 105.387 -47.2053 191.503 GPRESSURE: 5215000 76.4735 53.5778 99.011 87.2116 181.437 -43.4697 137.716 -35.8704 195.258 PRESSAVG: 5215000 -65.821 -5.84414 1.11322 -5.84414 23.2042 3.77755 1.11321 3.77749 23.4895 GPRESSAVG: 5215000 -65.7565 -5.73737 0.776119 -6.58162 23.1342 3.6911 1.58492 3.30511 23.2496 TIMING: 5215000 CPU: 13583.1, 0.00256435/step Wall: 13583.1, 0.00256435/step, 3.40845 hours remaining, 210.273438 MB of memory in use. ENERGY: 5215000 607.3285 1745.2309 1723.9602 97.2508 -212521.8100 18383.6915 0.0000 0.0000 34563.8163 -155400.5318 299.7553 -189964.3482 -155301.2643 299.5373 117.6610 151.0563 560804.1543 -6.3758 -6.4576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5215000 WRITING COORDINATES TO DCD FILE MD.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 80.1313 -121.263 -24.3125 -121.262 304.85 -11.8053 -24.3123 -11.8071 291.356 GPRESSURE: 5216000 171.939 -115.651 -158.104 -98.2461 285.574 -9.68323 55.3061 -69.6927 323.114 PRESSAVG: 5216000 -13.9496 38.2173 1.71043 38.2173 5.44644 3.23888 1.7104 3.2389 41.4553 GPRESSAVG: 5216000 -14.1598 38.1363 1.7814 38.7693 5.30367 3.07303 1.88003 3.15299 41.8914 TIMING: 5216000 CPU: 13586.9, 0.00382229/step Wall: 13586.9, 0.00382229/step, 5.0794 hours remaining, 210.273438 MB of memory in use. ENERGY: 5216000 586.7035 1723.8506 1751.7283 94.4216 -212768.4339 18605.3660 0.0000 0.0000 34525.7831 -155480.5807 299.4255 -190006.3638 -155382.9074 298.7832 225.4455 260.2088 560767.5608 10.9840 11.0117 LDB: ============= START OF LOAD BALANCING ============== 13591 LDB: ============== END OF LOAD BALANCING =============== 13591 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13591 LDB: ============= START OF LOAD BALANCING ============== 13591.2 LDB: Largest compute 5840 load 0.026230 is 22.0% of average load 0.119308 LDB: Average compute 0.001339 is 1.1% of average load 0.119308 LDB: TIME 13591.2 LOAD: AVG 0.119308 MAX 0.166649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 13591.2 LOAD: AVG 0.119308 MAX 0.166649 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 13591.2 LOAD: AVG 0.119308 MAX 0.166649 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13591.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13591.2 PRESSURE: 5217000 -179.16 63.5672 -143.18 63.5673 -71.1704 -147.988 -143.18 -147.989 183.137 GPRESSURE: 5217000 -126.358 105.076 -96.2523 58.6954 -14.6896 -102.808 -99.6641 -206.53 186.546 PRESSAVG: 5217000 13.7718 -5.55172 13.1092 -5.55171 6.79292 14.9596 13.1092 14.9597 -0.0958079 GPRESSAVG: 5217000 14.0495 -5.45803 12.9855 -5.76754 6.91105 14.7877 13.2617 14.9209 -0.334708 TIMING: 5217000 CPU: 13589.5, 0.00257997/step Wall: 13589.5, 0.00257997/step, 3.42778 hours remaining, 212.328125 MB of memory in use. ENERGY: 5217000 597.2944 1819.4136 1733.8268 100.0939 -212645.2681 18455.8598 0.0000 0.0000 34338.4311 -155600.3484 297.8007 -189938.7795 -155504.4052 298.9197 -22.3977 15.1659 562223.6765 6.8230 6.8753 PRESSURE: 5218000 133.166 -41.6664 68.4634 -41.6661 -18.3949 81.8144 68.4637 81.8141 -54.6758 GPRESSURE: 5218000 142.348 -19.0473 112.532 -47.035 79.3997 -1.80367 15.3608 80.484 -61.6935 PRESSAVG: 5218000 -53.4756 -12.0845 17.4053 -12.0845 3.8923 5.93074 17.4053 5.93071 29.9729 GPRESSAVG: 5218000 -53.7333 -12.2697 17.7073 -11.9058 4.32617 6.07454 16.9482 6.09153 30.0987 TIMING: 5218000 CPU: 13592.1, 0.00256486/step Wall: 13592.1, 0.00256486/step, 3.40698 hours remaining, 212.328125 MB of memory in use. ENERGY: 5218000 624.4759 1805.7479 1738.6942 99.2484 -212564.7653 18620.9516 0.0000 0.0000 34450.8076 -155224.8397 298.7753 -189675.6473 -155142.1078 299.5121 20.0318 53.3515 561394.7467 -6.5368 -6.4361 PRESSURE: 5219000 -312.001 -11.8611 31.4833 -11.8604 -300.475 -30.4548 31.4835 -30.4553 -225.627 GPRESSURE: 5219000 -282.769 6.37696 20.1162 2.47066 -250.307 -100.51 -19.803 10.1259 -210.685 PRESSAVG: 5219000 13.1076 22.9917 44.9421 22.9918 -17.5022 -2.71332 44.9421 -2.7133 -11.1208 GPRESSAVG: 5219000 13.4129 23.001 44.6846 23.5947 -17.4851 -2.27553 44.8525 -2.60372 -11.4205 TIMING: 5219000 CPU: 13594.6, 0.00256252/step Wall: 13594.6, 0.00256252/step, 3.40317 hours remaining, 212.328125 MB of memory in use. ENERGY: 5219000 617.0299 1793.5401 1720.5431 99.9851 -211672.0681 17703.7430 0.0000 0.0000 34679.3301 -155057.8967 300.7571 -189737.2269 -154962.5174 299.5070 -279.3678 -247.9204 561381.6216 -5.1718 -5.1643 PRESSURE: 5220000 -83.9299 -28.074 -145.764 -28.0726 83.2859 9.88528 -145.763 9.88587 -53.9136 GPRESSURE: 5220000 -60.3505 -81.6968 -184.4 74.0653 155.63 -53.3727 -102.378 44.66 -42.9812 PRESSAVG: 5220000 -6.99187 20.2603 -2.90166 20.2603 15.8911 0.0651036 -2.90166 0.065068 -24.3548 GPRESSAVG: 5220000 -6.81569 20.5562 -3.29833 19.8024 15.6707 -0.201569 -2.36753 0.0537593 -24.289 TIMING: 5220000 CPU: 13597.2, 0.00256317/step Wall: 13597.2, 0.00256317/step, 3.40332 hours remaining, 212.328125 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: 5220000 579.9847 1770.4230 1749.8136 91.5513 -212385.3540 18333.3630 0.0000 0.0000 34609.6724 -155250.5460 300.1530 -189860.2184 -155158.5313 299.7050 -18.1859 17.4327 562612.1868 -5.1519 -5.1447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5220000 WRITING COORDINATES TO DCD FILE MD.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 ============== 13601.3 LDB: ============== END OF LOAD BALANCING =============== 13601.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13601.3 LDB: ============= START OF LOAD BALANCING ============== 13601.5 LDB: Largest compute 5840 load 0.026597 is 22.3% of average load 0.119259 LDB: Average compute 0.001335 is 1.1% of average load 0.119259 LDB: TIME 13601.5 LOAD: AVG 0.119259 MAX 0.164759 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 13601.5 LOAD: AVG 0.119259 MAX 0.164759 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 13601.5 LOAD: AVG 0.119259 MAX 0.164759 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 13601.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13601.5 PRESSURE: 5221000 -194.669 39.1034 223.839 39.105 257.885 -22.1793 223.839 -22.179 45.8424 GPRESSURE: 5221000 -146.985 70.7884 188.639 34.5299 296.897 -33.5294 190.03 13.9385 66.6396 PRESSAVG: 5221000 17.6943 4.59004 26.6643 4.59002 -51.5622 14.2205 26.6643 14.2205 19.4572 GPRESSAVG: 5221000 17.79 4.44819 26.5054 4.7673 -51.554 14.5294 26.6623 13.7739 19.6714 TIMING: 5221000 CPU: 13599.8, 0.00260839/step Wall: 13599.8, 0.00260839/step, 3.46264 hours remaining, 213.093750 MB of memory in use. ENERGY: 5221000 612.9823 1738.1507 1736.6836 101.3419 -212658.6324 18524.0659 0.0000 0.0000 34374.2639 -155571.1442 298.1114 -189945.4081 -155481.7026 298.6757 36.3528 72.1840 561615.0791 -4.8035 -4.6975 PRESSURE: 5222000 -383.306 137.237 109.186 137.238 -45.907 86.3567 109.186 86.3582 -239.63 GPRESSURE: 5222000 -342.184 150.29 75.8914 140.41 0.579319 142.564 23.5442 56.0585 -222.343 PRESSAVG: 5222000 20.0753 -19.8556 4.30262 -19.8556 -17.137 33.5284 4.30264 33.5284 13.9336 GPRESSAVG: 5222000 20.0797 -20.2074 4.22526 -19.6357 -16.9735 33.4025 3.6815 33.5592 13.6737 TIMING: 5222000 CPU: 13602.4, 0.00256634/step Wall: 13602.4, 0.00256634/step, 3.4061 hours remaining, 213.164062 MB of memory in use. ENERGY: 5222000 560.4168 1775.4275 1747.4774 103.2227 -212100.3649 18010.6029 0.0000 0.0000 34541.3512 -155361.8664 299.5605 -189903.2176 -155262.5807 298.9728 -222.9477 -187.9825 565075.0558 5.6240 5.5933 PRESSURE: 5223000 76.1296 -132.006 -71.5106 -132.006 -115.608 -120.444 -71.5102 -120.442 -28.0195 GPRESSURE: 5223000 59.7233 -93.3175 -52.82 -45.6909 -58.5516 -187.051 -121.402 -120.671 28.0349 PRESSAVG: 5223000 -1.80596 5.10111 -6.99163 5.1011 -24.1666 1.35357 -6.99163 1.35358 30.0299 GPRESSAVG: 5223000 -2.48594 5.40636 -6.77876 5.1862 -23.8894 1.15011 -6.79977 1.61439 30.2627 TIMING: 5223000 CPU: 13604.9, 0.00256628/step Wall: 13604.9, 0.00256628/step, 3.40531 hours remaining, 213.164062 MB of memory in use. ENERGY: 5223000 597.4494 1807.8997 1722.3631 98.0429 -212185.1000 18188.5996 0.0000 0.0000 34469.4629 -155301.2826 298.9371 -189770.7455 -155205.7833 298.9687 -22.4993 9.7355 563499.1793 1.3525 1.2958 PRESSURE: 5224000 -9.8013 -5.72299 -0.336089 -5.72162 -61.5715 -91.8644 -0.33673 -91.8636 66.1191 GPRESSURE: 5224000 52.4281 69.2802 -106.361 -22.0171 -45.0015 -50.9378 64.0482 -95.8848 83.4532 PRESSAVG: 5224000 -11.0946 -2.74283 -12.6166 -2.74279 3.36288 -28.8794 -12.6166 -28.8794 21.8679 GPRESSAVG: 5224000 -10.777 -2.4223 -12.7008 -2.75372 3.21691 -28.6261 -12.3831 -28.8436 21.7184 TIMING: 5224000 CPU: 13607.5, 0.00256322/step Wall: 13607.5, 0.00256322/step, 3.40054 hours remaining, 213.164062 MB of memory in use. ENERGY: 5224000 608.6267 1771.8813 1733.0571 102.9137 -212085.3538 18142.8338 0.0000 0.0000 34524.9429 -155201.0982 299.4182 -189726.0411 -155109.2489 299.0196 -1.7512 30.2933 560913.2061 4.7121 4.7194 LDB: ============= START OF LOAD BALANCING ============== 13611.5 LDB: ============== END OF LOAD BALANCING =============== 13611.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13611.5 LDB: ============= START OF LOAD BALANCING ============== 13611.8 LDB: Largest compute 5840 load 0.025027 is 21.0% of average load 0.119244 LDB: Average compute 0.001333 is 1.1% of average load 0.119244 LDB: TIME 13611.8 LOAD: AVG 0.119244 MAX 0.16335 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.027 MB LDB: TIME 13611.8 LOAD: AVG 0.119244 MAX 0.16335 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: TIME 13611.8 LOAD: AVG 0.119244 MAX 0.16335 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13611.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13611.8 PRESSURE: 5225000 -186.764 -102.989 -0.800062 -102.99 -26.8589 -67.5945 -0.800748 -67.5957 147.304 GPRESSURE: 5225000 -149.681 -98.9572 39.5992 -119.238 -3.3596 -38.2443 9.21882 -60.6889 188.621 PRESSAVG: 5225000 -12.9599 12.7413 -4.73012 12.7414 17.6962 16.9499 -4.73013 16.9499 -6.08934 GPRESSAVG: 5225000 -13.0342 12.4894 -4.59597 12.4003 17.7563 16.4802 -4.88669 17.0567 -6.04875 TIMING: 5225000 CPU: 13610.1, 0.00257/step Wall: 13610.1, 0.00257/step, 3.40882 hours remaining, 212.000000 MB of memory in use. ENERGY: 5225000 590.3649 1750.7248 1736.9312 105.4608 -212240.5398 18253.5329 0.0000 0.0000 34668.1114 -155135.4137 300.6598 -189803.5252 -155037.5449 299.9656 -22.1064 11.8602 562056.3118 -0.4510 -0.4422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5225000 WRITING COORDINATES TO DCD FILE MD.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 -237.177 133.342 -16.0891 133.342 -236.742 -136.336 -16.0888 -136.337 -262.913 GPRESSURE: 5226000 -151.979 91.7116 92.1433 177.19 -243.44 -119.289 -33.9549 -96.4644 -235.655 PRESSAVG: 5226000 17.7016 -19.8826 25.7542 -19.8826 -4.06483 8.68876 25.7541 8.68875 -5.10544 GPRESSAVG: 5226000 17.7804 -19.5343 26.1066 -19.6527 -4.13847 8.77624 25.8189 8.68656 -5.0133 TIMING: 5226000 CPU: 13612.6, 0.00257763/step Wall: 13612.6, 0.00257763/step, 3.41822 hours remaining, 212.328125 MB of memory in use. ENERGY: 5226000 618.3422 1755.9429 1738.2712 105.4196 -211891.5154 18014.8817 0.0000 0.0000 34515.3041 -155143.3537 299.3346 -189658.6578 -155049.8830 299.7118 -245.6107 -210.3578 563703.1608 2.8438 2.8762 PRESSURE: 5227000 -122.7 -116.905 -9.52705 -116.905 -60.9261 -47.8374 -9.52719 -47.8368 230.653 GPRESSURE: 5227000 -28.4135 -86.241 -70.1558 -49.6627 -55.335 -57.9749 22.717 -108.267 224.981 PRESSAVG: 5227000 -11.9529 -35.4776 -9.42974 -35.4776 8.28103 9.57925 -9.42974 9.57923 6.14262 GPRESSAVG: 5227000 -11.7977 -35.6894 -9.60706 -35.5557 8.03419 9.79928 -9.38855 9.29351 6.1598 TIMING: 5227000 CPU: 13615.2, 0.00255743/step Wall: 13615.2, 0.00255743/step, 3.39073 hours remaining, 212.328125 MB of memory in use. ENERGY: 5227000 586.5235 1804.1265 1741.4731 104.7076 -212903.7998 18573.3710 0.0000 0.0000 34379.6929 -155713.9052 298.1585 -190093.5981 -155621.5324 299.4626 15.6758 47.0776 562200.5448 0.8236 0.7988 PRESSURE: 5228000 307.977 -99.2501 54.7709 -99.2505 206.515 -64.7472 54.7723 -64.7469 -89.7623 GPRESSURE: 5228000 359.613 -77.1365 9.62677 -136.888 202.363 -27.0335 91.4308 -177.429 -47.3349 PRESSAVG: 5228000 -4.9863 -17.8851 0.0670319 -17.8851 -13.6347 -13.0495 0.0670142 -13.0495 21.5816 GPRESSAVG: 5228000 -4.98312 -18.0915 0.0987986 -17.7931 -13.5264 -13.2553 -0.0705597 -12.8539 21.4203 TIMING: 5228000 CPU: 13617.8, 0.00256059/step Wall: 13617.8, 0.00256059/step, 3.3942 hours remaining, 212.328125 MB of memory in use. ENERGY: 5228000 589.5100 1759.8050 1727.7471 109.8841 -212596.6305 18412.2280 0.0000 0.0000 34366.6201 -155630.8362 298.0452 -189997.4564 -155538.5538 298.7332 141.5769 171.5471 560038.4922 0.9868 0.9703 LDB: ============= START OF LOAD BALANCING ============== 13621.8 LDB: ============== END OF LOAD BALANCING =============== 13621.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13621.8 LDB: ============= START OF LOAD BALANCING ============== 13622 LDB: Largest compute 5840 load 0.025294 is 21.2% of average load 0.119247 LDB: Average compute 0.001329 is 1.1% of average load 0.119247 LDB: TIME 13622.1 LOAD: AVG 0.119247 MAX 0.165431 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 13622.1 LOAD: AVG 0.119247 MAX 0.165431 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 13622.1 LOAD: AVG 0.119247 MAX 0.165431 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13622.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13622.1 PRESSURE: 5229000 -65.1654 -67.888 -4.53746 -67.8879 -242.194 -29.5407 -4.53754 -29.5399 82.1342 GPRESSURE: 5229000 12.5556 -71.7041 66.6285 -100.321 -236.37 -150.216 -86.79 1.67073 100.692 PRESSAVG: 5229000 -27.34 8.57162 30.1436 8.5716 17.1557 -9.5102 30.1436 -9.51024 15.0316 GPRESSAVG: 5229000 -27.2388 8.32701 30.2587 8.46075 17.1192 -9.50617 30.4631 -9.45488 14.9919 TIMING: 5229000 CPU: 13620.3, 0.00257655/step Wall: 13620.3, 0.00257655/step, 3.41465 hours remaining, 210.785156 MB of memory in use. ENERGY: 5229000 573.5388 1732.4673 1733.8222 94.5525 -211952.8097 17954.8960 0.0000 0.0000 34639.4922 -155224.0406 300.4116 -189863.5328 -155137.2260 299.0719 -75.0751 -41.0407 562037.0631 1.6158 1.6241 PRESSURE: 5230000 4.64407 -52.4397 168.388 -52.4398 348.188 -73.3103 168.388 -73.3098 262.769 GPRESSURE: 5230000 42.0873 -24.0867 223.181 -44.5343 373.187 -40.5226 92.5716 -34.8802 297.662 PRESSAVG: 5230000 -72.6892 -10.6478 -17.8751 -10.6478 40.331 -1.81818 -17.8751 -1.81816 60.1582 GPRESSAVG: 5230000 -73.0238 -10.1087 -17.7663 -10.9913 40.4906 -1.50948 -18.2362 -1.86458 60.4579 TIMING: 5230000 CPU: 13622.9, 0.00256756/step Wall: 13622.9, 0.00256756/step, 3.40202 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: 5230000 567.5407 1796.8868 1729.5196 101.6131 -212578.6064 18560.1145 0.0000 0.0000 34608.0523 -155214.8795 300.1390 -189822.9317 -155126.2749 300.1424 205.2005 237.6455 562086.8915 9.2667 9.3082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5230000 WRITING COORDINATES TO DCD FILE MD.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 -145.299 104.336 -4.88061 104.337 -285.015 57.0056 -4.8805 57.0062 -206.778 GPRESSURE: 5231000 -107.177 91.6151 69.3362 47.0186 -235.919 36.3592 -58.0473 87.0597 -197.584 PRESSAVG: 5231000 11.8468 -0.954844 10.2693 -0.954854 -16.8805 5.16919 10.2693 5.1692 6.04325 GPRESSAVG: 5231000 12.2793 -1.41497 10.0406 -0.756618 -16.9768 5.11046 10.3179 5.30852 5.94841 TIMING: 5231000 CPU: 13625.5, 0.00261906/step Wall: 13625.5, 0.00261906/step, 3.46953 hours remaining, 210.785156 MB of memory in use. ENERGY: 5231000 623.6096 1753.7670 1755.2990 102.9235 -212094.1021 17930.3698 0.0000 0.0000 34493.7974 -155434.3357 299.1481 -189928.1331 -155333.7821 299.2962 -212.3642 -180.2264 561828.6590 0.3365 0.4170 PRESSURE: 5232000 34.705 19.1864 123.699 19.1864 15.1397 -123.095 123.7 -123.095 -12.4017 GPRESSURE: 5232000 171.336 96.2588 113.067 -28.6983 -18.8268 -166.299 24.953 -132.994 -8.58706 PRESSAVG: 5232000 -28.9959 -39.032 -13.9508 -39.032 12.5086 16.5294 -13.9508 16.5294 23.1875 GPRESSAVG: 5232000 -29.1146 -39.1243 -14.3545 -38.8242 12.5877 16.2828 -13.8669 16.3193 23.1976 TIMING: 5232000 CPU: 13628.1, 0.00256269/step Wall: 13628.1, 0.00256269/step, 3.39414 hours remaining, 210.785156 MB of memory in use. ENERGY: 5232000 562.4887 1789.1731 1741.3915 105.3826 -212338.7431 18103.1505 0.0000 0.0000 34242.7546 -155794.4021 296.9709 -190037.1567 -155702.6221 298.6380 12.4810 47.9739 558902.5052 2.2334 2.2236 LDB: ============= START OF LOAD BALANCING ============== 13632.1 LDB: ============== END OF LOAD BALANCING =============== 13632.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13632.1 LDB: ============= START OF LOAD BALANCING ============== 13632.4 LDB: Largest compute 5840 load 0.025878 is 21.7% of average load 0.119280 LDB: Average compute 0.001334 is 1.1% of average load 0.119280 LDB: TIME 13632.4 LOAD: AVG 0.11928 MAX 0.166808 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.324 MB LDB: TIME 13632.4 LOAD: AVG 0.11928 MAX 0.166808 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.348 MB LDB: TIME 13632.4 LOAD: AVG 0.11928 MAX 0.166808 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.348 MB LDB: ============== END OF LOAD BALANCING =============== 13632.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13632.4 PRESSURE: 5233000 -1.4318 70.6104 36.8949 70.6103 28.0329 -25.2588 36.8963 -25.2592 186.824 GPRESSURE: 5233000 27.0662 87.408 45.5684 44.1924 54.55 -48.7149 40.0042 -36.1628 225.801 PRESSAVG: 5233000 -12.9311 -16.1456 33.0117 -16.1456 13.0553 -10.9235 33.0117 -10.9235 -8.74431 GPRESSAVG: 5233000 -12.9596 -16.1582 33.5866 -16.2088 13.1424 -10.5869 32.8077 -10.576 -8.79872 TIMING: 5233000 CPU: 13630.7, 0.00256896/step Wall: 13630.7, 0.00256896/step, 3.40173 hours remaining, 210.847656 MB of memory in use. ENERGY: 5233000 569.9160 1738.9722 1749.7559 109.7420 -212889.5179 18512.3238 0.0000 0.0000 34557.2907 -155651.5173 299.6987 -190208.8081 -155568.5705 297.9816 71.1416 102.4725 561612.6913 -2.8734 -2.8720 PRESSURE: 5234000 -43.5083 16.2122 -234.132 16.2122 28.2021 20.9317 -234.132 20.9325 30.5127 GPRESSURE: 5234000 47.0202 -35.1963 -254.674 53.5045 15.6512 -19.3878 -265.146 95.7095 57.8904 PRESSAVG: 5234000 -7.26495 -6.78421 5.08951 -6.78422 -20.8135 34.4688 5.08953 34.4688 22.1096 GPRESSAVG: 5234000 -7.03994 -6.20805 4.72591 -6.71203 -20.9979 34.6305 4.98324 34.5023 22.3267 TIMING: 5234000 CPU: 13633.2, 0.00256497/step Wall: 13633.2, 0.00256497/step, 3.39573 hours remaining, 210.847656 MB of memory in use. ENERGY: 5234000 584.9917 1767.2504 1752.3536 95.0206 -212341.7146 18322.6180 0.0000 0.0000 34456.9889 -155362.4914 298.8289 -189819.4803 -155277.9168 298.9256 5.0688 40.1873 561088.4703 -1.9896 -1.9037 WRITING COORDINATES TO DCD FILE MD.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: 5235000 125.73 175.101 -178.301 175.1 -54.6067 -4.64707 -178.3 -4.64841 -5.2622 GPRESSURE: 5235000 125.949 224.96 -203.084 129.156 -60.122 -64.0399 -153.782 -100.354 102.74 PRESSAVG: 5235000 4.63979 23.7926 -14.6803 23.7926 -2.21958 13.3371 -14.6803 13.3371 11.6769 GPRESSAVG: 5235000 4.54066 23.615 -14.6062 23.7858 -2.27528 13.1252 -14.5306 13.5509 11.4927 TIMING: 5235000 CPU: 13635.8, 0.00259711/step Wall: 13635.8, 0.00259711/step, 3.43757 hours remaining, 210.847656 MB of memory in use. ENERGY: 5235000 547.0835 1768.1773 1734.9323 103.5397 -212615.0314 18341.3446 0.0000 0.0000 34479.5272 -155640.4267 299.0243 -190119.9539 -155548.8610 298.8102 21.9538 56.1888 560604.6809 4.6990 4.5860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5235000 PRESSURE: 5236000 92.2059 -29.9577 -147.098 -29.9582 114.948 -50.5579 -147.098 -50.5591 230.666 GPRESSURE: 5236000 153.99 -61.1015 -161.369 -38.4566 79.5653 -63.0147 -95.2322 -105.912 312.065 PRESSAVG: 5236000 -3.31351 25.5169 0.174435 25.5169 8.82792 -13.5577 0.174438 -13.5577 -12.1937 GPRESSAVG: 5236000 -3.46569 25.5244 0.0564524 25.2067 8.89245 -13.6151 0.0831335 -13.7122 -12.1519 TIMING: 5236000 CPU: 13638.4, 0.00256191/step Wall: 13638.4, 0.00256191/step, 3.39026 hours remaining, 210.847656 MB of memory in use. ENERGY: 5236000 610.0515 1720.9974 1721.8112 102.8977 -213232.6014 18645.8322 0.0000 0.0000 34500.4815 -155930.5299 299.2061 -190431.0114 -155838.0219 297.6775 145.9400 181.8731 560479.7083 -2.2264 -2.2417 LDB: ============= START OF LOAD BALANCING ============== 13642.4 LDB: ============== END OF LOAD BALANCING =============== 13642.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13642.4 LDB: ============= START OF LOAD BALANCING ============== 13642.7 LDB: Largest compute 5840 load 0.025420 is 21.3% of average load 0.119231 LDB: Average compute 0.001325 is 1.1% of average load 0.119231 LDB: TIME 13642.7 LOAD: AVG 0.119231 MAX 0.166729 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 13642.7 LOAD: AVG 0.119231 MAX 0.166729 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: TIME 13642.7 LOAD: AVG 0.119231 MAX 0.166729 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13642.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13642.7 PRESSURE: 5237000 -76.3442 -81.3928 -31.6216 -81.3931 -62.7874 -197.428 -31.6228 -197.428 -24.5265 GPRESSURE: 5237000 -125.791 9.36002 58.4491 -28.8994 32.3923 -52.8259 -58.4433 -218.926 16.1659 PRESSAVG: 5237000 23.5528 -13.0466 -2.1317 -13.0466 -6.95942 13.1219 -2.13168 13.1219 -4.13237 GPRESSAVG: 5237000 23.6788 -13.4293 -2.29146 -12.4209 -7.24936 13.6385 -1.89799 12.9292 -3.99518 TIMING: 5237000 CPU: 13641, 0.00258047/step Wall: 13641, 0.00258047/step, 3.41411 hours remaining, 211.296875 MB of memory in use. ENERGY: 5237000 595.6914 1810.2220 1724.5888 91.5309 -212411.1652 18173.8685 0.0000 0.0000 34240.0759 -155775.1877 296.9477 -190015.2636 -155684.9250 298.0237 -54.5527 -25.7442 560135.7700 4.1537 4.1447 PRESSURE: 5238000 54.1569 -61.6821 5.74345 -61.6815 181.76 62.1361 5.74399 62.1357 66.8893 GPRESSURE: 5238000 77.4453 -8.41167 -4.45157 -65.3431 244.808 72.0659 61.955 -10.0192 76.468 PRESSAVG: 5238000 -34.9257 -15.7183 -38.4207 -15.7183 13.0025 -22.5251 -38.4206 -22.5252 48.9901 GPRESSAVG: 5238000 -35.1109 -15.1938 -38.5086 -16.2201 13.1545 -22.7573 -38.0177 -22.6477 49.123 TIMING: 5238000 CPU: 13643.5, 0.00256081/step Wall: 13643.5, 0.00256081/step, 3.38738 hours remaining, 211.496094 MB of memory in use. ENERGY: 5238000 598.3600 1747.8805 1745.4845 111.1423 -212566.1942 18361.0237 0.0000 0.0000 34330.3517 -155671.9516 297.7306 -190002.3033 -155576.9751 297.9365 100.9354 132.9071 560363.1077 9.0223 9.0555 PRESSURE: 5239000 7.29644 67.4856 -122.346 67.4859 -91.2511 -35.8253 -122.347 -35.8259 -152.028 GPRESSURE: 5239000 39.0842 58.4118 -195.186 29.9475 -62.328 20.4563 -54.4165 -15.3098 -113.981 PRESSAVG: 5239000 11.355 4.49655 -1.54964 4.49655 -16.9644 -2.60726 -1.54962 -2.60729 -3.00995 GPRESSAVG: 5239000 11.1306 4.67795 -1.47722 4.58025 -16.7862 -2.13174 -2.07072 -2.5361 -3.11275 TIMING: 5239000 CPU: 13646.1, 0.00256373/step Wall: 13646.1, 0.00256373/step, 3.39053 hours remaining, 211.496094 MB of memory in use. ENERGY: 5239000 607.5272 1772.0957 1744.4512 120.0614 -212491.1520 18231.0483 0.0000 0.0000 34453.2434 -155562.7249 298.7964 -190015.9683 -155468.3679 298.4938 -78.6609 -45.7417 563259.8696 -2.8731 -2.9228 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 5240000 126.1 -1.06493 49.0752 -1.06305 -175.958 -36.5221 49.075 -36.5206 156.831 GPRESSURE: 5240000 127.88 51.7113 42.942 -70.0807 -125.652 -47.9427 114.064 34.9252 197.276 PRESSAVG: 5240000 23.7869 9.12432 -22.244 9.12432 -11.8104 12.9195 -22.244 12.9195 -12.88 GPRESSAVG: 5240000 23.559 8.68587 -22.0587 9.31842 -11.8548 12.4686 -21.9166 13.4669 -12.6845 TIMING: 5240000 CPU: 13648.7, 0.00257978/step Wall: 13648.7, 0.00257978/step, 3.41104 hours remaining, 211.496094 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: 5240000 627.7923 1799.6599 1726.3698 109.3714 -212637.7227 18395.1304 0.0000 0.0000 34314.0747 -155665.3242 297.5895 -189979.3989 -155575.1704 298.4453 35.6578 66.5014 562913.8662 -0.3012 -0.3268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5240000 LDB: ============= START OF LOAD BALANCING ============== 13652.7 LDB: ============== END OF LOAD BALANCING =============== 13652.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13652.7 LDB: ============= START OF LOAD BALANCING ============== 13653 LDB: Largest compute 5840 load 0.025287 is 21.2% of average load 0.119300 LDB: Average compute 0.001331 is 1.1% of average load 0.119300 LDB: TIME 13653 LOAD: AVG 0.1193 MAX 0.161725 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.328 MB LDB: TIME 13653 LOAD: AVG 0.1193 MAX 0.161725 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 13653 LOAD: AVG 0.1193 MAX 0.161725 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13653 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13653 PRESSURE: 5241000 98.8342 -134.634 -62.3901 -134.636 115.476 32.8165 -62.3902 32.8168 -124.226 GPRESSURE: 5241000 143.811 -107.417 -80.3757 -38.9871 109.408 34.4473 -22.3832 7.06283 -61.9932 PRESSAVG: 5241000 52.6704 12.2946 -9.41658 12.2946 -36.9511 10.6026 -9.41658 10.6026 -16.7064 GPRESSAVG: 5241000 52.6646 12.5029 -9.52461 12.4621 -37.0946 10.2565 -9.17351 9.87096 -16.5704 TIMING: 5241000 CPU: 13651.2, 0.00258842/step Wall: 13651.2, 0.00258842/step, 3.42175 hours remaining, 212.835938 MB of memory in use. ENERGY: 5241000 588.7665 1750.1578 1750.3866 114.0771 -212704.5106 18406.2871 0.0000 0.0000 34300.2980 -155794.5374 297.4700 -190094.8354 -155696.0770 298.3419 30.0280 63.7421 560744.7216 -0.3290 -0.3335 PRESSURE: 5242000 143 66.6634 52.0928 66.6637 200.09 -13.7668 52.0928 -13.7668 99.1314 GPRESSURE: 5242000 179.368 19.3723 -0.539948 40.4507 192.479 59.8326 82.9167 -44.8074 171.074 PRESSAVG: 5242000 3.3239 30.2978 17.1207 30.2978 -14.0247 13.9519 17.1207 13.9519 6.00669 GPRESSAVG: 5242000 3.44407 30.2232 16.9509 30.2352 -14.0381 14.4414 17.12 13.8748 5.9832 TIMING: 5242000 CPU: 13653.8, 0.00256611/step Wall: 13653.8, 0.00256611/step, 3.39155 hours remaining, 212.835938 MB of memory in use. ENERGY: 5242000 585.3859 1755.4651 1730.1146 116.4848 -212669.8379 18510.4459 0.0000 0.0000 34366.9259 -155605.0156 298.0478 -189971.9415 -155511.6104 298.8990 147.4072 180.9734 561213.1102 -1.5647 -1.5369 PRESSURE: 5243000 178.291 29.1024 12.8862 29.1026 100.108 -89.7832 12.8859 -89.7835 190.326 GPRESSURE: 5243000 202.773 88.7904 18.4377 -101.965 79.7457 -20.785 -44.9723 -130.769 281.81 PRESSAVG: 5243000 35.1645 -6.98868 -26.2546 -6.98868 -17.8289 0.729653 -26.2547 0.729597 -2.86018 GPRESSAVG: 5243000 34.9539 -6.87867 -26.2288 -6.67494 -17.55 0.165415 -26.8271 1.06998 -2.83001 TIMING: 5243000 CPU: 13656.4, 0.00257037/step Wall: 13656.4, 0.00257037/step, 3.39646 hours remaining, 212.835938 MB of memory in use. ENERGY: 5243000 561.1514 1765.2686 1712.7749 110.2335 -212681.6168 18545.2296 0.0000 0.0000 34383.2194 -155603.7395 298.1891 -189986.9589 -155513.2367 298.2841 156.2418 188.1097 561558.0728 4.8251 4.8580 PRESSURE: 5244000 14.9133 -59.7691 -130.596 -59.7675 87.8614 10.6689 -130.595 10.6692 90.4723 GPRESSURE: 5244000 76.6342 -142.552 -121.119 -50.541 74.5005 103.915 -192.76 -65.964 143.556 PRESSAVG: 5244000 23.5147 12.1582 -14.976 12.1582 -9.31167 10.3198 -14.9759 10.3198 -32.213 GPRESSAVG: 5244000 24.0208 12.3957 -14.7114 11.674 -9.72075 10.3515 -14.5971 10.5896 -32.0966 TIMING: 5244000 CPU: 13658.9, 0.00256261/step Wall: 13658.9, 0.00256261/step, 3.38549 hours remaining, 212.835938 MB of memory in use. ENERGY: 5244000 621.4430 1732.9459 1721.5044 96.7200 -212652.6526 18511.0805 0.0000 0.0000 34379.5002 -155589.4587 298.1569 -189968.9589 -155493.3002 298.7836 64.4157 98.2303 562060.2301 -6.0033 -5.9322 LDB: ============= START OF LOAD BALANCING ============== 13663 LDB: ============== END OF LOAD BALANCING =============== 13663 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13663 LDB: ============= START OF LOAD BALANCING ============== 13663.2 LDB: Largest compute 5840 load 0.025849 is 21.7% of average load 0.119246 LDB: Average compute 0.001334 is 1.1% of average load 0.119246 LDB: TIME 13663.2 LOAD: AVG 0.119246 MAX 0.165737 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.957 MB LDB: TIME 13663.2 LOAD: AVG 0.119246 MAX 0.165737 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.961 MB LDB: TIME 13663.2 LOAD: AVG 0.119246 MAX 0.165737 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13663.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13663.3 PRESSURE: 5245000 -129.343 -2.68153 97.5709 -2.68285 -323.073 203.195 97.5719 203.195 -96.5654 GPRESSURE: 5245000 -33.3305 40.7131 79.0757 -98.8696 -344.847 201.647 137.174 207.785 -69.7463 PRESSAVG: 5245000 -3.3752 7.6713 17.8258 7.67128 -15.7531 17.7981 17.8258 17.7981 21.0979 GPRESSAVG: 5245000 -3.60457 7.23089 17.9006 7.85317 -15.2014 17.9651 17.6282 17.482 21.0858 TIMING: 5245000 CPU: 13661.5, 0.00258592/step Wall: 13661.5, 0.00258592/step, 3.41557 hours remaining, 211.988281 MB of memory in use. ENERGY: 5245000 595.2758 1760.4857 1741.6398 108.6088 -212199.3659 18154.3007 0.0000 0.0000 34431.8433 -155407.2118 298.6108 -189839.0551 -155316.7991 298.9402 -182.9939 -149.3081 562395.0894 0.6565 0.7599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5245000 WRITING COORDINATES TO DCD FILE MD.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 147.954 137.202 46.3081 137.202 -299.703 -58.7634 46.307 -58.7646 38.7844 GPRESSURE: 5246000 195.706 207.781 35.7559 126.744 -259.59 -33.5737 10.7043 -34.1344 38.4477 PRESSAVG: 5246000 46.8129 1.08901 2.17115 1.08898 -28.6852 -7.13383 2.17119 -7.13379 -12.1298 GPRESSAVG: 5246000 46.9011 1.51908 2.09349 1.47577 -28.8933 -7.16171 2.2718 -7.03693 -11.8303 TIMING: 5246000 CPU: 13664.2, 0.00270382/step Wall: 13664.2, 0.00270382/step, 3.57055 hours remaining, 212.191406 MB of memory in use. ENERGY: 5246000 587.7813 1753.6791 1762.7400 106.4015 -212473.1256 18241.5668 0.0000 0.0000 34392.5890 -155628.3677 298.2704 -190020.9568 -155539.5769 299.0203 -37.6549 -8.4787 562408.4822 1.9993 2.0592 PRESSURE: 5247000 -86.3269 24.3822 -92.8526 24.3829 -210.394 12.0189 -92.852 12.0196 -220.398 GPRESSURE: 5247000 -64.1389 93.484 -20.3584 -21.3339 -222.531 -40.1362 -98.207 26.0513 -119.011 PRESSAVG: 5247000 40.2132 11.3249 6.93315 11.3249 -26.9649 11.0116 6.93316 11.0116 -20.1496 GPRESSAVG: 5247000 40.0333 11.2722 6.66611 10.8675 -27.091 10.2951 7.34052 11.2196 -19.7531 TIMING: 5247000 CPU: 13666.8, 0.00256064/step Wall: 13666.8, 0.00256064/step, 3.38076 hours remaining, 212.191406 MB of memory in use. ENERGY: 5247000 587.0834 1771.6318 1714.2917 104.1184 -212337.5279 17930.7261 0.0000 0.0000 34708.9277 -155520.7488 301.0138 -190229.6765 -155426.3497 298.5764 -172.3730 -135.2270 560738.3068 -2.3004 -2.2702 PRESSURE: 5248000 66.6559 -15.3855 -94.6507 -15.3847 114.192 -36.6768 -94.6504 -36.6757 184.834 GPRESSURE: 5248000 69.4739 -27.6119 -84.2516 -2.52984 164.928 8.75755 -68.761 -155.834 244.19 PRESSAVG: 5248000 37.3306 -10.6817 3.07573 -10.6817 -24.4118 8.13271 3.07576 8.13276 -13.8466 GPRESSAVG: 5248000 37.09 -11.0006 3.54645 -10.3078 -24.303 8.4059 2.86506 7.91209 -13.84 TIMING: 5248000 CPU: 13669.4, 0.00256265/step Wall: 13669.4, 0.00256265/step, 3.3827 hours remaining, 212.191406 MB of memory in use. ENERGY: 5248000 622.4453 1840.1497 1739.8041 98.2514 -213211.4279 18511.8457 0.0000 0.0000 34510.3509 -155888.5808 299.2917 -190398.9316 -155802.9110 298.3738 121.8938 159.5306 560135.3752 -0.3093 -0.3510 LDB: ============= START OF LOAD BALANCING ============== 13673.4 LDB: ============== END OF LOAD BALANCING =============== 13673.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13673.4 LDB: ============= START OF LOAD BALANCING ============== 13673.7 LDB: Largest compute 5840 load 0.025742 is 21.6% of average load 0.119240 LDB: Average compute 0.001334 is 1.1% of average load 0.119240 LDB: TIME 13673.7 LOAD: AVG 0.11924 MAX 0.166005 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.711 MB LDB: TIME 13673.7 LOAD: AVG 0.11924 MAX 0.166005 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: TIME 13673.7 LOAD: AVG 0.11924 MAX 0.166005 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: ============== END OF LOAD BALANCING =============== 13673.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13673.7 PRESSURE: 5249000 40.9346 2.89716 23.7723 2.89662 214.702 152.598 23.7729 152.595 167.98 GPRESSURE: 5249000 82.4678 -6.31258 88.6347 -64.1894 233.902 142.183 -16.6657 99.6571 206.936 PRESSAVG: 5249000 19.455 24.5349 -7.21679 24.535 2.54558 15.0713 -7.21677 15.0713 -17.6459 GPRESSAVG: 5249000 19.363 24.3074 -7.3406 24.474 2.62849 15.5439 -6.9654 14.8988 -17.5816 TIMING: 5249000 CPU: 13671.9, 0.0025888/step Wall: 13671.9, 0.0025888/step, 3.41649 hours remaining, 211.226562 MB of memory in use. ENERGY: 5249000 577.2050 1784.2736 1744.7018 107.7125 -213072.5187 18556.6882 0.0000 0.0000 34379.1596 -155922.7780 298.1539 -190301.9376 -155825.2999 297.2017 141.2055 174.4351 561466.6238 1.4516 1.4700 PRESSURE: 5250000 -123.552 -67.4859 -37.5066 -67.4867 -136.949 197.279 -37.5069 197.279 -205.832 GPRESSURE: 5250000 -74.9605 -4.98949 -31.4245 -89.8829 -108.882 202.296 -66.8549 223.577 -191.547 PRESSAVG: 5250000 11.8684 -3.45396 5.0097 -3.45398 13.5434 -12.9043 5.00973 -12.9043 11.4327 GPRESSAVG: 5250000 11.9575 -2.82206 5.03771 -3.6678 13.6736 -13.0878 4.42482 -12.7118 11.3118 TIMING: 5250000 CPU: 13674.5, 0.00257851/step Wall: 13674.5, 0.00257851/step, 3.40221 hours remaining, 211.425781 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: 5250000 585.4893 1787.1656 1750.7244 102.5191 -212353.1347 18079.7031 0.0000 0.0000 34582.6088 -155464.9244 299.9183 -190047.5332 -155369.9329 298.5562 -155.4445 -125.1298 563375.7985 12.2815 12.3143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5250000 WRITING COORDINATES TO DCD FILE MD.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 150.353 63.744 -105.374 63.7437 11.7441 -16.3509 -105.372 -16.3506 297.622 GPRESSURE: 5251000 167.662 132.712 -130.015 13.7241 93.7364 -66.9219 -94.5863 35.2453 298.3 PRESSAVG: 5251000 -0.192462 -23.394 -12.5642 -23.394 -1.31082 -20.3614 -12.5642 -20.3614 -2.58386 GPRESSAVG: 5251000 -0.276902 -23.848 -12.7373 -23.3065 -1.60305 -20.3193 -12.0985 -20.5081 -2.40487 TIMING: 5251000 CPU: 13677.1, 0.00260672/step Wall: 13677.1, 0.00260672/step, 3.43869 hours remaining, 211.425781 MB of memory in use. ENERGY: 5251000 596.7566 1778.0674 1756.5881 101.1761 -212452.5322 18426.6849 0.0000 0.0000 34507.1327 -155286.1263 299.2637 -189793.2590 -155193.5803 299.5034 153.2398 186.5663 561084.7258 -1.3624 -1.4283 PRESSURE: 5252000 14.223 -138.441 -42.9811 -138.44 44.0624 131.749 -42.9811 131.749 63.6217 GPRESSURE: 5252000 63.769 -82.9452 10.0614 -219.882 70.5329 125.618 5.92562 84.5732 94.1331 PRESSAVG: 5252000 23.4787 2.12434 -18.3849 2.12435 -3.2346 32.5574 -18.3849 32.5574 -17.1214 GPRESSAVG: 5252000 23.414 2.24847 -18.5037 1.91767 -2.90873 32.4191 -18.9156 33.0275 -17.1933 TIMING: 5252000 CPU: 13679.7, 0.0025605/step Wall: 13679.7, 0.0025605/step, 3.37701 hours remaining, 211.425781 MB of memory in use. ENERGY: 5252000 612.7627 1804.3759 1732.9423 105.2058 -212374.1639 18421.4918 0.0000 0.0000 34420.6877 -155276.6978 298.5141 -189697.3855 -155192.6811 299.3087 40.6357 76.1450 561908.3271 1.0409 1.1040 LDB: ============= START OF LOAD BALANCING ============== 13683.7 LDB: ============== END OF LOAD BALANCING =============== 13683.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13683.7 LDB: ============= START OF LOAD BALANCING ============== 13684 LDB: Largest compute 5839 load 0.024595 is 20.6% of average load 0.119289 LDB: Average compute 0.001335 is 1.1% of average load 0.119289 LDB: TIME 13684 LOAD: AVG 0.119289 MAX 0.163537 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.902 MB LDB: TIME 13684 LOAD: AVG 0.119289 MAX 0.163537 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.102 MB LDB: TIME 13684 LOAD: AVG 0.119289 MAX 0.163537 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13684 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13684 PRESSURE: 5253000 -245.009 -31.3843 71.2693 -31.384 12.2126 40.2391 71.2699 40.2401 122.136 GPRESSURE: 5253000 -246.393 64.8676 107.221 -101.284 79.3626 -0.631592 34.6236 -4.38657 163.913 PRESSAVG: 5253000 37.0862 -29.4638 -3.03885 -29.4638 -6.89945 15.3636 -3.03882 15.3635 -17.5241 GPRESSAVG: 5253000 37.0745 -29.6434 -2.86424 -29.1755 -7.03986 15.6836 -2.71457 15.1512 -17.3251 TIMING: 5253000 CPU: 13682.3, 0.00257553/step Wall: 13682.3, 0.00257553/step, 3.39613 hours remaining, 211.925781 MB of memory in use. ENERGY: 5253000 595.5977 1811.1165 1743.7587 119.1472 -212171.8477 18214.8721 0.0000 0.0000 34450.4451 -155236.9103 298.7721 -189687.3554 -155142.7208 299.9175 -36.8866 -1.0389 561948.2284 4.2209 4.2365 PRESSURE: 5254000 -251.453 -125.981 -250.144 -125.981 -144.854 82.0679 -250.144 82.0679 142.24 GPRESSURE: 5254000 -202.59 -160.919 -228.138 -92.5839 -116.837 140.581 -290.578 -35.2547 159.242 PRESSAVG: 5254000 32.325 -36.2645 27.2713 -36.2645 -4.75098 7.76098 27.2713 7.761 -18.0044 GPRESSAVG: 5254000 32.3524 -36.162 27.304 -36.4048 -4.61764 7.9678 27.2021 7.15031 -18.1848 TIMING: 5254000 CPU: 13684.8, 0.00255698/step Wall: 13684.8, 0.00255698/step, 3.37095 hours remaining, 211.996094 MB of memory in use. ENERGY: 5254000 613.2153 1801.9894 1753.3850 106.6144 -212580.9628 18275.1628 0.0000 0.0000 34449.6595 -155580.9365 298.7653 -190030.5961 -155494.7387 298.4049 -84.6892 -53.3946 562684.0740 3.1899 3.1833 PRESSURE: 5255000 -131.884 -48.0746 -31.0177 -48.0748 -190.379 -116.154 -31.0177 -116.155 -444.051 GPRESSURE: 5255000 -75.1738 -106.999 -51.9292 -15.7397 -156.532 -127.443 46.7361 -161.313 -434.278 PRESSAVG: 5255000 -16.8299 11.267 -15.2035 11.267 -3.43012 14.2841 -15.2035 14.2841 16.6081 GPRESSAVG: 5255000 -16.592 11.6405 -14.9256 10.8003 -3.77672 14.2375 -15.4788 14.5128 16.7249 TIMING: 5255000 CPU: 13687.4, 0.00255558/step Wall: 13687.4, 0.00255558/step, 3.3684 hours remaining, 211.996094 MB of memory in use. ENERGY: 5255000 590.9307 1773.1450 1749.2692 103.5238 -211946.5939 17789.4247 0.0000 0.0000 34652.9253 -155287.3752 300.5281 -189940.3005 -155194.6676 298.6354 -255.4378 -221.9944 562000.3944 -1.2173 -1.2146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5255000 WRITING COORDINATES TO DCD FILE MD.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 25.3641 18.8232 23.2863 18.8232 -19.405 35.0095 23.286 35.0095 353.445 GPRESSURE: 5256000 50.2973 54.8699 -55.7311 80.7671 71.9574 22.1956 123.809 -64.0229 346.499 PRESSAVG: 5256000 21.5589 15.3019 -28.3261 15.3019 -20.5144 28.4606 -28.326 28.4606 -6.90724 GPRESSAVG: 5256000 21.5555 14.8217 -28.58 15.6449 -20.0175 27.6431 -28.0606 28.9224 -7.07908 TIMING: 5256000 CPU: 13690, 0.00257749/step Wall: 13690, 0.00257749/step, 3.39656 hours remaining, 211.996094 MB of memory in use. ENERGY: 5256000 597.7591 1785.5559 1751.7399 101.3854 -212862.2779 18439.2834 0.0000 0.0000 34711.1968 -155475.3575 301.0335 -190186.5542 -155379.6024 298.9463 119.8012 156.2512 559485.6217 -1.9542 -1.8470 LDB: ============= START OF LOAD BALANCING ============== 13694 LDB: ============== END OF LOAD BALANCING =============== 13694 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13694 LDB: ============= START OF LOAD BALANCING ============== 13694.3 LDB: Largest compute 5840 load 0.023577 is 19.8% of average load 0.119211 LDB: Average compute 0.001334 is 1.1% of average load 0.119211 LDB: TIME 13694.3 LOAD: AVG 0.119211 MAX 0.164572 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.195 MB LDB: TIME 13694.3 LOAD: AVG 0.119211 MAX 0.164572 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.195 MB LDB: TIME 13694.3 LOAD: AVG 0.119211 MAX 0.164572 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.195 MB LDB: ============== END OF LOAD BALANCING =============== 13694.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13694.3 PRESSURE: 5257000 -128.508 101.633 -178.891 101.632 77.6333 -174.719 -178.891 -174.718 35.4304 GPRESSURE: 5257000 -108.197 59.3221 -115.366 188.875 97.106 -177.693 -165.494 -138.382 98.5583 PRESSAVG: 5257000 2.12235 0.0403927 -29.3136 0.040375 -14.7864 0.925564 -29.3136 0.925572 15.6838 GPRESSAVG: 5257000 2.04527 -0.0624941 -29.4787 0.0569213 -15.1548 1.43764 -29.0182 0.889769 15.8031 TIMING: 5257000 CPU: 13692.5, 0.00258015/step Wall: 13692.5, 0.00258015/step, 3.39935 hours remaining, 211.816406 MB of memory in use. ENERGY: 5257000 618.5122 1748.6361 1756.5145 97.7284 -212439.5335 18338.6917 0.0000 0.0000 34368.6675 -155510.7832 298.0629 -189879.4507 -155428.3286 298.0056 -5.1480 29.1557 561981.1495 1.0066 0.8979 PRESSURE: 5258000 -215.841 -135.624 -79.1365 -135.624 -135.404 191.068 -79.1362 191.069 -149.725 GPRESSURE: 5258000 -197.944 -158.85 -50.6397 -129.379 -65.0816 219.47 -115.491 177.075 -146.753 PRESSAVG: 5258000 32.5195 25.3746 -32.0231 25.3746 -21.6577 -11.0495 -32.0231 -11.0495 10.0774 GPRESSAVG: 5258000 32.4551 25.357 -31.7943 25.7297 -21.468 -10.7317 -32.7631 -11.2442 10.0451 TIMING: 5258000 CPU: 13695.1, 0.00255913/step Wall: 13695.1, 0.00255913/step, 3.37095 hours remaining, 211.816406 MB of memory in use. ENERGY: 5258000 615.3826 1807.7803 1747.3502 93.5341 -212005.9243 17873.7383 0.0000 0.0000 34490.4398 -155377.6992 299.1190 -189868.1389 -155287.3268 298.9379 -166.9899 -136.5928 561126.6706 6.9798 7.0108 PRESSURE: 5259000 175.529 -91.8144 105.871 -91.815 23.6358 -36.3849 105.871 -36.384 52.9299 GPRESSURE: 5259000 262.218 -76.3666 16.6568 -141.339 37.8536 -68.7575 171.28 -18.008 43.2772 PRESSAVG: 5259000 33.0561 -7.96196 -9.87116 -7.96192 -8.06692 -2.55666 -9.87116 -2.55673 2.87151 GPRESSAVG: 5259000 33.1626 -7.74265 -9.86892 -8.07853 -8.39346 -2.31056 -9.54706 -2.68577 3.02782 TIMING: 5259000 CPU: 13697.7, 0.00255738/step Wall: 13697.7, 0.00255738/step, 3.36793 hours remaining, 211.816406 MB of memory in use. ENERGY: 5259000 594.1886 1785.6437 1757.7430 107.2643 -212824.3690 18458.8415 0.0000 0.0000 34429.0193 -155691.6686 298.5863 -190120.6879 -155594.3411 299.5069 84.0315 114.4495 560937.4239 9.2869 9.2656 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5260000 WRITING COORDINATES TO RESTART FILE AT STEP 5260000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5260000 -56.9189 114.694 110.877 114.692 -41.0471 16.7881 110.879 16.7886 -160.486 GPRESSURE: 5260000 -36.9819 154.938 122.687 138.676 7.58386 35.764 4.64884 42.8171 -141.288 PRESSAVG: 5260000 9.74849 21.992 12.7192 21.992 -15.8319 38.3115 12.7192 38.3115 17.4777 GPRESSAVG: 5260000 9.72817 22.4355 12.8117 21.557 -15.585 37.8782 12.3836 39.0277 17.2519 TIMING: 5260000 CPU: 13700.3, 0.00261021/step Wall: 13700.3, 0.00261021/step, 3.43678 hours remaining, 211.816406 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: 5260000 603.8612 1821.8323 1719.4061 102.8261 -212566.4791 18151.8632 0.0000 0.0000 34328.1863 -155838.5039 297.7118 -190166.6902 -155755.1851 298.1563 -86.1507 -56.8954 560925.4479 3.7981 3.7983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5260000 WRITING VELOCITIES TO RESTART FILE AT STEP 5260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13704.3 LDB: ============== END OF LOAD BALANCING =============== 13704.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13704.3 LDB: ============= START OF LOAD BALANCING ============== 13704.6 LDB: Largest compute 5840 load 0.023798 is 20.0% of average load 0.119252 LDB: Average compute 0.001331 is 1.1% of average load 0.119252 LDB: TIME 13704.6 LOAD: AVG 0.119252 MAX 0.162818 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 13704.6 LOAD: AVG 0.119252 MAX 0.162818 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.117 MB LDB: TIME 13704.6 LOAD: AVG 0.119252 MAX 0.162818 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13704.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13704.6 PRESSURE: 5261000 214.825 -26.1356 115.613 -26.1335 12.1829 127.212 115.613 127.212 -74.5791 GPRESSURE: 5261000 216.197 -3.69513 151.801 -52.4648 93.9083 165.377 36.2048 153.758 -78.5501 PRESSAVG: 5261000 18.8701 -30.4657 38.1773 -30.4657 -30.1615 12.5512 38.1773 12.5512 18.7008 GPRESSAVG: 5261000 18.8748 -30.9525 37.8099 -30.2507 -29.9733 12.7097 38.6482 12.0159 18.6433 TIMING: 5261000 CPU: 13702.8, 0.00257513/step Wall: 13702.8, 0.00257513/step, 3.38987 hours remaining, 210.273438 MB of memory in use. ENERGY: 5261000 612.4183 1830.1284 1749.0748 96.1054 -213150.8915 18408.3732 0.0000 0.0000 34582.0579 -155872.7334 299.9135 -190454.7913 -155790.8915 298.0371 50.8095 77.1850 559804.1516 2.4698 2.5149 PRESSURE: 5262000 25.9324 -14.8628 14.7028 -14.8638 198.073 -87.7795 14.7037 -87.7786 90.9702 GPRESSURE: 5262000 79.8791 -103.882 35.728 -64.8065 253.76 -12.1539 -52.8145 -144.47 66.0281 PRESSAVG: 5262000 5.78075 1.01423 28.5855 1.01424 2.04973 0.123153 28.5855 0.123159 -21.0796 GPRESSAVG: 5262000 5.78147 0.91212 28.6495 1.3432 1.7771 0.476902 28.8469 -0.258279 -20.7997 TIMING: 5262000 CPU: 13705.4, 0.00254754/step Wall: 13705.4, 0.00254754/step, 3.35284 hours remaining, 210.273438 MB of memory in use. ENERGY: 5262000 569.5013 1810.4137 1726.1863 89.1304 -212550.7972 18320.7477 0.0000 0.0000 34506.4135 -155528.4042 299.2575 -190034.8178 -155434.8723 298.4800 104.9917 133.2223 561273.4342 -4.4164 -4.4137 PRESSURE: 5263000 -70.4461 -126.881 -166.139 -126.881 62.0358 -117.949 -166.139 -117.95 169.593 GPRESSURE: 5263000 7.39078 -41.1288 -127.081 -136.702 120.698 -128.854 -187.363 -75.8126 123.839 PRESSAVG: 5263000 19.8852 11.5159 -19.7485 11.516 -29.3323 -3.87802 -19.7485 -3.87802 -5.25135 GPRESSAVG: 5263000 19.8482 11.8682 -19.9057 11.3652 -29.1751 -4.01044 -20.1673 -3.66945 -5.51215 TIMING: 5263000 CPU: 13707.9, 0.00255677/step Wall: 13707.9, 0.00255677/step, 3.36429 hours remaining, 210.273438 MB of memory in use. ENERGY: 5263000 617.6764 1765.1155 1723.7374 95.2540 -212392.6052 18385.4085 0.0000 0.0000 34537.7700 -155267.6433 299.5295 -189805.4133 -155169.9427 299.0105 53.7277 83.9759 561197.9091 -4.8995 -4.9464 PRESSURE: 5264000 -70.3776 -33.1267 12.5714 -33.1279 -104.859 18.9311 12.5707 18.9294 -26.4981 GPRESSURE: 5264000 -63.6105 17.1951 -4.30211 -69.955 -21.3176 58.9951 5.82461 11.0807 -19.3141 PRESSAVG: 5264000 10.6217 0.737849 5.03492 0.737864 -44.1735 -26.4996 5.03492 -26.4997 41.1067 GPRESSAVG: 5264000 10.6919 0.71435 5.24778 0.673642 -44.0322 -26.4497 4.94148 -26.1171 41.0207 TIMING: 5264000 CPU: 13710.5, 0.00255581/step Wall: 13710.5, 0.00255581/step, 3.36231 hours remaining, 210.273438 MB of memory in use. ENERGY: 5264000 619.1577 1759.0471 1765.6118 107.8168 -212367.9336 18170.2499 0.0000 0.0000 34598.3427 -155347.7076 300.0548 -189946.0503 -155257.2772 299.1647 -67.2450 -34.7474 562383.5960 2.5183 2.5601 LDB: ============= START OF LOAD BALANCING ============== 13714.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13714.5 LDB: =============== DONE WITH MIGRATION ================ 13714.5 LDB: ============= START OF LOAD BALANCING ============== 13714.8 LDB: Largest compute 5840 load 0.024069 is 20.2% of average load 0.119271 LDB: Average compute 0.001333 is 1.1% of average load 0.119271 LDB: TIME 13714.8 LOAD: AVG 0.119271 MAX 0.161498 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 13714.8 LOAD: AVG 0.119271 MAX 0.161498 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: TIME 13714.8 LOAD: AVG 0.119271 MAX 0.161498 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13714.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13714.8 WRITING COORDINATES TO DCD FILE MD.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: 5265000 137.303 -52.3385 -186.065 -52.3377 195.054 101.294 -186.064 101.293 26.3536 GPRESSURE: 5265000 181.112 -115.967 -190.636 -23.2069 194.684 173.325 -141.694 38.0546 86.8264 PRESSAVG: 5265000 4.19297 -16.003 -13.1486 -16.003 11.4049 6.2992 -13.1485 6.29919 -9.64271 GPRESSAVG: 5265000 4.23764 -16.4054 -13.4546 -16.4714 11.0954 6.37726 -13.3898 5.86906 -9.44526 TIMING: 5265000 CPU: 13713.2, 0.00268631/step Wall: 13713.2, 0.00268631/step, 3.53325 hours remaining, 210.199219 MB of memory in use. ENERGY: 5265000 575.8524 1744.4549 1734.9476 101.5813 -212802.7380 18451.7608 0.0000 0.0000 34547.3262 -155646.8149 299.6123 -190194.1411 -155558.3393 298.8813 119.5704 154.2076 560268.4422 1.9851 1.9626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5265000 PRESSURE: 5266000 -64.1825 -35.1526 -59.7057 -35.152 -248.846 20.2598 -59.7066 20.2588 -121.78 GPRESSURE: 5266000 -21.3909 -34.5906 -96.9093 -36.9398 -180.963 16.2186 -8.95599 5.31299 -128.378 PRESSAVG: 5266000 -3.92582 -7.28569 -7.67473 -7.2857 38.6789 -11.4765 -7.67475 -11.4765 -29.096 GPRESSAVG: 5266000 -4.11288 -6.72316 -7.88478 -7.27393 38.7544 -11.6936 -7.69555 -11.2544 -28.9588 TIMING: 5266000 CPU: 13715.7, 0.00255827/step Wall: 13715.7, 0.00255827/step, 3.36412 hours remaining, 210.199219 MB of memory in use. ENERGY: 5266000 585.9313 1772.4475 1733.7865 93.5130 -212323.1610 18124.0553 0.0000 0.0000 34454.2047 -155559.2229 298.8047 -190013.4276 -155467.1088 298.5320 -144.9359 -110.2439 562023.1596 1.8857 1.8942 PRESSURE: 5267000 -95.1129 -69.7899 -63.0184 -69.7889 -97.0217 139.608 -63.0183 139.608 -95.8686 GPRESSURE: 5267000 -88.1357 -23.4875 16.2481 -84.7613 -66.565 33.2365 -44.4023 209.023 -42.1377 PRESSAVG: 5267000 -29.4081 5.14809 18.1935 5.14814 36.6325 26.5769 18.1934 26.5769 1.61783 GPRESSAVG: 5267000 -29.4599 5.03961 18.0712 5.02793 37.0463 26.4272 18.6225 26.6575 1.59172 TIMING: 5267000 CPU: 13718.3, 0.00255784/step Wall: 13718.3, 0.00255784/step, 3.36284 hours remaining, 210.199219 MB of memory in use. ENERGY: 5267000 586.2894 1762.1451 1754.9000 95.2228 -211738.3369 17771.2893 0.0000 0.0000 34428.8060 -155339.6843 298.5845 -189768.4903 -155240.0851 299.4067 -96.0011 -65.6128 560618.7934 2.9474 3.0594 PRESSURE: 5268000 -10.4718 -23.0708 -73.494 -23.0712 23.2743 37.11 -73.4935 37.1103 182.932 GPRESSURE: 5268000 40.0646 -21.0202 -92.388 -88.5848 44.3913 -68.5963 -80.2783 67.0247 219.407 PRESSAVG: 5268000 -25.6724 9.24949 3.78114 9.2495 41.5437 -2.54075 3.78114 -2.54075 2.54194 GPRESSAVG: 5268000 -25.2856 9.38845 3.57017 9.25054 41.3607 -2.62004 3.65402 -2.34852 2.40247 TIMING: 5268000 CPU: 13720.9, 0.00256045/step Wall: 13720.9, 0.00256045/step, 3.36557 hours remaining, 210.199219 MB of memory in use. ENERGY: 5268000 614.9223 1709.6023 1728.7973 93.3757 -212224.8203 18340.7834 0.0000 0.0000 34635.7227 -155101.6167 300.3789 -189737.3394 -155004.2454 300.4385 65.2450 101.2877 560734.0552 6.1377 6.1592 LDB: ============= START OF LOAD BALANCING ============== 13724.9 LDB: ============== END OF LOAD BALANCING =============== 13724.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13724.9 LDB: ============= START OF LOAD BALANCING ============== 13725.2 LDB: Largest compute 5839 load 0.024505 is 20.6% of average load 0.119245 LDB: Average compute 0.001331 is 1.1% of average load 0.119245 LDB: TIME 13725.2 LOAD: AVG 0.119245 MAX 0.163465 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.359 MB LDB: TIME 13725.2 LOAD: AVG 0.119245 MAX 0.163465 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.438 MB LDB: TIME 13725.2 LOAD: AVG 0.119245 MAX 0.163465 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13725.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13725.2 PRESSURE: 5269000 -198.208 79.5799 -39.4129 79.5806 -221.02 -58.5594 -39.4122 -58.5595 138.281 GPRESSURE: 5269000 -121.729 64.0523 35.7697 -18.8714 -183.799 -96.7552 -25.3477 -86.9041 121.611 PRESSAVG: 5269000 -31.5457 6.15618 27.6983 6.15619 19.8507 25.1064 27.6983 25.1064 24.4032 GPRESSAVG: 5269000 -31.6692 6.14269 27.6087 6.30366 20.1282 25.2834 27.7016 24.9998 24.1521 TIMING: 5269000 CPU: 13723.4, 0.00257237/step Wall: 13723.4, 0.00257237/step, 3.38052 hours remaining, 212.328125 MB of memory in use. ENERGY: 5269000 586.7186 1798.3339 1722.8676 107.9127 -211697.6677 17914.7119 0.0000 0.0000 34319.4367 -155247.6863 297.6360 -189567.1230 -155163.7062 300.2454 -93.6489 -61.3056 562076.3790 4.2361 4.2037 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5270000 WRITING COORDINATES TO RESTART FILE AT STEP 5270000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5270000 -236.35 -42.9638 70.9556 -42.9631 -83.3676 121.654 70.9559 121.653 117.476 GPRESSURE: 5270000 -186.949 -8.46569 137.524 -101.062 -76.6835 117.822 20.3931 -12.3874 166.386 PRESSAVG: 5270000 -41.9856 -15.3383 -20.8141 -15.3383 -2.68166 15.1404 -20.8141 15.1404 32.4402 GPRESSAVG: 5270000 -42.11 -15.2976 -20.4736 -15.7224 -2.88039 15.0083 -20.7565 15.4264 32.65 TIMING: 5270000 CPU: 13726, 0.0025691/step Wall: 13726, 0.0025691/step, 3.37551 hours remaining, 212.398438 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: 5270000 618.1963 1778.7574 1755.7632 104.5914 -211910.7561 18134.1772 0.0000 0.0000 34452.1425 -155067.1282 298.7868 -189519.2707 -154980.8181 299.9749 -67.4140 -32.4156 562884.4198 -4.0757 -4.1135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5270000 WRITING VELOCITIES TO RESTART FILE AT STEP 5270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5271000 -246.527 32.4027 -37.0794 32.4032 -72.819 70.1848 -37.0814 70.1856 -9.42515 GPRESSURE: 5271000 -217.498 63.801 -53.8236 24.1369 -84.6584 -3.02348 -50.8788 97.1928 68.3406 PRESSAVG: 5271000 -29.7935 -7.73872 18.17 -7.73871 39.8292 -2.99615 18.17 -2.99614 5.11043 GPRESSAVG: 5271000 -29.5048 -7.53957 18.2368 -7.30607 40.035 -2.89136 18.0387 -2.97666 4.96912 TIMING: 5271000 CPU: 13728.6, 0.00256044/step Wall: 13728.6, 0.00256044/step, 3.36343 hours remaining, 212.398438 MB of memory in use. ENERGY: 5271000 618.5231 1743.8608 1731.7494 114.8917 -211945.7551 18044.5155 0.0000 0.0000 34491.3273 -155200.8873 299.1267 -189692.2146 -155105.2359 299.9393 -109.5904 -77.9385 561713.2414 5.0487 5.1664 PRESSURE: 5272000 -116.055 100.852 191.535 100.852 22.1907 68.3726 191.536 68.3718 -128.989 GPRESSURE: 5272000 -98.7546 100.275 171.245 80.4662 99.1991 57.8285 158.71 18.7919 -117.626 PRESSAVG: 5272000 -28.1055 -2.19504 10.8803 -2.19502 45.9873 -33.2126 10.8803 -33.2125 -7.28054 GPRESSAVG: 5272000 -28.3933 -2.72168 10.8209 -2.35964 45.9764 -33.5243 11.2068 -33.2413 -7.27321 TIMING: 5272000 CPU: 13731.1, 0.00255782/step Wall: 13731.1, 0.00255782/step, 3.35927 hours remaining, 212.398438 MB of memory in use. ENERGY: 5272000 624.1135 1712.8045 1766.4954 103.6836 -212143.6022 18223.5190 0.0000 0.0000 34657.0656 -155055.9207 300.5640 -189712.9862 -154962.5760 299.6983 -74.2844 -39.0604 563118.5145 3.5338 3.4366 LDB: ============= START OF LOAD BALANCING ============== 13735.2 LDB: ============== END OF LOAD BALANCING =============== 13735.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13735.2 LDB: ============= START OF LOAD BALANCING ============== 13735.4 LDB: Largest compute 5839 load 0.024292 is 20.4% of average load 0.119262 LDB: Average compute 0.001330 is 1.1% of average load 0.119262 LDB: TIME 13735.4 LOAD: AVG 0.119262 MAX 0.161171 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 13735.4 LOAD: AVG 0.119262 MAX 0.161171 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.277 MB LDB: TIME 13735.4 LOAD: AVG 0.119262 MAX 0.161171 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13735.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13735.4 PRESSURE: 5273000 1.49187 147.989 -67.3207 147.987 -68.1462 -7.74909 -67.3211 -7.74911 -61.5358 GPRESSURE: 5273000 56.6389 190.73 -80.7254 160.556 -74.3078 -20.3607 -35.7177 -49.6903 1.01872 PRESSAVG: 5273000 -49.6096 -3.22384 -9.54339 -3.22379 24.766 -9.70262 -9.54341 -9.70263 9.03635 GPRESSAVG: 5273000 -49.4845 -2.97612 -9.71481 -3.49039 24.6017 -9.58532 -10.0678 -9.87276 8.99183 TIMING: 5273000 CPU: 13733.7, 0.0025653/step Wall: 13733.7, 0.0025653/step, 3.36838 hours remaining, 212.324219 MB of memory in use. ENERGY: 5273000 616.3336 1783.2541 1744.6669 99.6164 -212520.3374 18360.9360 0.0000 0.0000 34619.8199 -155295.7104 300.2410 -189915.5304 -155204.6572 299.8894 -42.7300 -5.5501 560969.6589 -5.2691 -5.2970 PRESSURE: 5274000 -88.2459 37.7979 -117.753 37.7979 -102.353 -163.344 -117.752 -163.345 61.3318 GPRESSURE: 5274000 -37.7519 45.3223 -56.9612 37.6583 -65.7176 -122.635 -193.77 -194.748 63.1198 PRESSAVG: 5274000 -17.9655 25.6921 -12.3182 25.6921 8.41085 -22.7924 -12.3182 -22.7924 -0.969595 GPRESSAVG: 5274000 -18.1234 25.9533 -12.0503 25.9911 8.28002 -22.7987 -12.2255 -22.6784 -0.754635 TIMING: 5274000 CPU: 13736.2, 0.00255564/step Wall: 13736.2, 0.00255564/step, 3.35498 hours remaining, 212.324219 MB of memory in use. ENERGY: 5274000 626.3687 1788.7773 1734.2182 104.1976 -212606.4927 18329.2193 0.0000 0.0000 34841.7914 -155181.9202 302.1661 -190023.7117 -155079.5767 299.4138 -43.0891 -13.4499 562403.5345 -3.5081 -3.5327 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5275000 WRITING COORDINATES TO RESTART FILE AT STEP 5275000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5275000 230.083 94.8141 86.0003 94.8148 100.206 -36.317 86.0005 -36.3152 171.497 GPRESSURE: 5275000 278.909 78.8517 137.563 186.621 107.637 -63.3226 -4.65259 -24.9724 203.171 PRESSAVG: 5275000 45.3776 -9.96082 -14.1162 -9.96085 -19.0631 -20.5474 -14.1161 -20.5474 -12.2788 GPRESSAVG: 5275000 45.3745 -10.0013 -14.2785 -10.3744 -18.8764 -20.6112 -14.1411 -20.3797 -12.1406 TIMING: 5275000 CPU: 13738.9, 0.0027007/step Wall: 13738.9, 0.0027007/step, 3.54467 hours remaining, 212.324219 MB of memory in use. ENERGY: 5275000 602.7168 1757.9287 1756.8662 92.9253 -212525.6984 18437.5757 0.0000 0.0000 34680.8503 -155196.8356 300.7703 -189877.6858 -155110.5718 299.8757 167.2621 196.5721 561406.5420 4.6785 4.7858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5275000 WRITING VELOCITIES TO RESTART FILE AT STEP 5275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5276000 -24.2204 -17.4425 100.166 -17.4419 -157.147 -24.7782 100.165 -24.7808 -28.7077 GPRESSURE: 5276000 48.5778 -37.0771 103.959 -54.5751 -147.954 -13.1439 97.0066 -43.3914 -26.2989 PRESSAVG: 5276000 -2.22227 -13.9438 21.9257 -13.9438 -6.80815 -0.830323 21.9256 -0.830327 8.15781 GPRESSAVG: 5276000 -2.1299 -14.1923 21.7534 -13.581 -6.95702 -1.10594 22.1321 -0.509241 8.13525 TIMING: 5276000 CPU: 13741.5, 0.00257362/step Wall: 13741.5, 0.00257362/step, 3.37716 hours remaining, 212.324219 MB of memory in use. ENERGY: 5276000 602.8820 1774.7255 1743.5436 99.2442 -211914.1883 18072.4837 0.0000 0.0000 34540.7944 -155080.5149 299.5557 -189621.3093 -154984.8156 299.3887 -70.0252 -41.8918 562913.6828 -0.2909 -0.3172 LDB: ============= START OF LOAD BALANCING ============== 13745.6 LDB: ============== END OF LOAD BALANCING =============== 13745.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13745.6 LDB: ============= START OF LOAD BALANCING ============== 13745.8 LDB: Largest compute 5840 load 0.025261 is 21.2% of average load 0.119403 LDB: Average compute 0.001336 is 1.1% of average load 0.119403 LDB: TIME 13745.8 LOAD: AVG 0.119403 MAX 0.159847 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 13745.8 LOAD: AVG 0.119403 MAX 0.159847 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 13745.8 LOAD: AVG 0.119403 MAX 0.159847 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13745.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13745.8 PRESSURE: 5277000 -100.218 -1.35175 74.0789 -1.35115 164.788 184.088 74.0792 184.088 -69.8981 GPRESSURE: 5277000 -123.488 27.4019 94.8343 -21.3446 210.251 185.377 87.8028 207.233 -5.57338 PRESSAVG: 5277000 24.7371 -10.1238 -8.63678 -10.1238 14.8805 40.182 -8.63674 40.182 -39.2765 GPRESSAVG: 5277000 24.3444 -9.75973 -8.43195 -10.0921 15.002 40.7082 -8.53763 39.5165 -39.0366 TIMING: 5277000 CPU: 13744.1, 0.00258042/step Wall: 13744.1, 0.00258042/step, 3.38537 hours remaining, 213.671875 MB of memory in use. ENERGY: 5277000 606.4085 1703.0230 1756.2431 108.6082 -212150.7123 18249.0984 0.0000 0.0000 34574.0322 -155153.2989 299.8439 -189727.3310 -155055.8098 299.8237 -1.7758 27.0632 562156.6011 0.1137 0.1033 PRESSURE: 5278000 173.266 59.5418 -59.4458 59.5419 -112.144 59.7883 -59.4458 59.7884 215.41 GPRESSURE: 5278000 212.566 185.364 30.5698 -1.53596 -98.9237 -35.2769 -77.7016 131.778 260.795 PRESSAVG: 5278000 14.78 -5.40303 -2.88637 -5.40307 -5.25568 43.0759 -2.88637 43.0759 2.6456 GPRESSAVG: 5278000 15.1247 -5.69433 -2.76486 -5.37888 -5.42913 42.8526 -3.3744 43.5747 2.42584 TIMING: 5278000 CPU: 13746.7, 0.00255823/step Wall: 13746.7, 0.00255823/step, 3.35554 hours remaining, 213.679688 MB of memory in use. ENERGY: 5278000 585.2538 1780.0925 1752.3339 106.0977 -212491.4105 18339.0081 0.0000 0.0000 34548.1390 -155380.4855 299.6194 -189928.6244 -155284.9390 299.5871 92.1773 124.8123 559257.7539 4.0566 4.0405 PRESSURE: 5279000 191.579 130.796 4.47582 130.797 -19.227 97.0843 4.47596 97.0853 191.444 GPRESSURE: 5279000 219.162 112.885 3.90186 141.382 -7.15251 140.625 -18.0329 -21.1809 245.878 PRESSAVG: 5279000 -16.802 0.431556 0.228869 0.431545 -12.2155 17.8268 0.228871 17.8268 33.9827 GPRESSAVG: 5279000 -16.8481 0.524245 0.100179 0.0156965 -12.1741 17.9714 0.479841 16.9488 34.0922 TIMING: 5279000 CPU: 13749.2, 0.00256136/step Wall: 13749.2, 0.00256136/step, 3.35894 hours remaining, 213.679688 MB of memory in use. ENERGY: 5279000 585.3667 1794.2862 1764.6787 87.8922 -213072.3769 18677.7551 0.0000 0.0000 34589.3933 -155573.0048 299.9772 -190162.3980 -155482.1769 298.6888 121.2656 152.6290 562137.4104 1.6551 1.6900 PRESSURE: 5280000 -124.875 -74.0771 -18.7942 -74.0766 127.213 -160.901 -18.7945 -160.901 -88.2579 GPRESSURE: 5280000 -85.8491 -47.1735 8.18801 -44.4238 168.984 -190.74 32.0708 -183.406 -72.3517 PRESSAVG: 5280000 -42.8965 12.1378 14.5244 12.1378 35.7266 -17.5313 14.5244 -17.5313 5.62282 GPRESSAVG: 5280000 -42.9774 11.9106 14.7102 12.8061 35.8269 -17.5256 14.6562 -17.3515 5.5139 TIMING: 5280000 CPU: 13751.8, 0.00256052/step Wall: 13751.8, 0.00256052/step, 3.35713 hours remaining, 213.679688 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: 5280000 592.4679 1792.3314 1773.2681 95.8818 -211986.6220 18069.7218 0.0000 0.0000 34375.7562 -155287.1948 298.1244 -189662.9510 -155187.8646 299.3595 -28.6399 3.5944 562079.2190 -0.5157 -0.5455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5280000 WRITING COORDINATES TO DCD FILE MD.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 ============== 13755.9 LDB: ============== END OF LOAD BALANCING =============== 13755.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13755.9 LDB: ============= START OF LOAD BALANCING ============== 13756.1 LDB: Largest compute 5840 load 0.024906 is 20.9% of average load 0.119216 LDB: Average compute 0.001330 is 1.1% of average load 0.119216 LDB: TIME 13756.1 LOAD: AVG 0.119216 MAX 0.160983 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 13756.1 LOAD: AVG 0.119216 MAX 0.160983 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: TIME 13756.1 LOAD: AVG 0.119216 MAX 0.160983 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13756.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13756.1 PRESSURE: 5281000 -108.879 -25.0027 22.04 -25.004 101.196 -138.042 22.0399 -138.043 -21.9677 GPRESSURE: 5281000 -16.3855 30.8872 -5.08037 -20.8349 138.882 -112.756 47.9408 -134.52 -45.7533 PRESSAVG: 5281000 -0.422305 1.25156 16.565 1.25151 11.2289 -30.1622 16.565 -30.1622 1.46241 GPRESSAVG: 5281000 -0.34117 0.892411 16.2579 1.28715 11.2697 -30.3145 16.8165 -29.8121 1.65166 TIMING: 5281000 CPU: 13754.4, 0.00260365/step Wall: 13754.4, 0.00260365/step, 3.41295 hours remaining, 211.730469 MB of memory in use. ENERGY: 5281000 606.8728 1751.1167 1741.0524 105.4702 -212319.5757 18361.2679 0.0000 0.0000 34653.1395 -155100.6564 300.5300 -189753.7958 -155006.5891 300.0492 -9.8835 25.5810 563358.2534 4.0897 4.1934 PRESSURE: 5282000 -109.722 69.5907 -100.059 69.5908 -101.173 78.7125 -100.06 78.714 -159.054 GPRESSURE: 5282000 -107.489 41.8353 -69.0315 68.0233 -60.4796 88.3659 -59.7249 22.0804 -85.791 PRESSAVG: 5282000 4.75711 18.6735 11.2131 18.6735 18.5379 -1.13831 11.2132 -1.13835 -27.8129 GPRESSAVG: 5282000 4.48439 18.549 11.6529 18.4501 18.6569 -1.45697 10.7207 -1.19444 -27.7556 TIMING: 5282000 CPU: 13756.9, 0.00255016/step Wall: 13756.9, 0.00255016/step, 3.34212 hours remaining, 211.933594 MB of memory in use. ENERGY: 5282000 584.4596 1737.5631 1753.3673 106.8120 -211977.8479 18146.8757 0.0000 0.0000 34254.3266 -155394.4436 297.0713 -189648.7702 -155304.2644 299.5297 -123.3164 -84.5864 561711.5339 -1.5060 -1.5381 PRESSURE: 5283000 14.0976 -113.525 -68.2934 -113.523 -59.5996 -42.3562 -68.2933 -42.3573 58.4074 GPRESSURE: 5283000 46.5314 -135.707 -23.3877 -124.742 -38.3174 -62.7162 -138.092 -18.8933 105.589 PRESSAVG: 5283000 -29.6548 -14.1575 0.563362 -14.1575 3.76535 17.8672 0.563386 17.8672 28.9373 GPRESSAVG: 5283000 -29.7897 -14.2489 -0.125956 -14.2525 3.81886 17.8607 1.39813 18.187 28.6133 TIMING: 5283000 CPU: 13759.5, 0.00256186/step Wall: 13759.5, 0.00256186/step, 3.35674 hours remaining, 211.933594 MB of memory in use. ENERGY: 5283000 558.5649 1736.1732 1723.5137 96.0703 -212211.7241 18126.4233 0.0000 0.0000 34512.6768 -155458.3019 299.3118 -189970.9788 -155360.2663 298.6373 4.3018 37.9344 559644.3556 1.0160 0.8808 PRESSURE: 5284000 -257.577 42.5704 -69.6146 42.5697 -108.478 98.6526 -69.615 98.654 -73.4787 GPRESSURE: 5284000 -217.77 -28.08 3.38586 159.23 -64.1653 96.4264 -127.75 64.1461 -56.4047 PRESSAVG: 5284000 -15.9555 -4.20144 18.8389 -4.20146 -6.0776 -9.89268 18.8389 -9.89273 32.924 GPRESSAVG: 5284000 -15.9117 -3.75575 19.0537 -4.55015 -5.9888 -9.50945 18.2492 -9.78562 32.8167 TIMING: 5284000 CPU: 13762.1, 0.00256031/step Wall: 13762.1, 0.00256031/step, 3.354 hours remaining, 211.933594 MB of memory in use. ENERGY: 5284000 608.1189 1800.8690 1737.3668 94.4642 -211619.7159 17945.2109 0.0000 0.0000 34437.2421 -154996.4439 298.6576 -189433.6860 -154897.4394 299.2552 -146.5114 -112.7801 562730.8860 3.6303 3.6387 LDB: ============= START OF LOAD BALANCING ============== 13766.1 LDB: ============== END OF LOAD BALANCING =============== 13766.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13766.1 LDB: ============= START OF LOAD BALANCING ============== 13766.3 LDB: Largest compute 5840 load 0.025340 is 21.2% of average load 0.119390 LDB: Average compute 0.001332 is 1.1% of average load 0.119390 LDB: TIME 13766.4 LOAD: AVG 0.11939 MAX 0.162949 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 13766.4 LOAD: AVG 0.11939 MAX 0.162949 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: TIME 13766.4 LOAD: AVG 0.11939 MAX 0.162949 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: ============== END OF LOAD BALANCING =============== 13766.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13766.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5285000 WRITING COORDINATES TO RESTART FILE AT STEP 5285000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5285000 -84.5061 -99.6329 29.6439 -99.6332 -225.719 130.277 29.6439 130.279 -139.05 GPRESSURE: 5285000 -2.73889 -146.033 16.9921 -127.49 -129.326 62.2486 -1.50392 113.412 -211.909 PRESSAVG: 5285000 2.47927 -27.81 -7.38541 -27.81 18.1339 0.474091 -7.38541 0.474054 -15.8792 GPRESSAVG: 5285000 2.61454 -28.0088 -7.47381 -27.529 17.9546 0.651284 -6.95703 0.149641 -15.9819 TIMING: 5285000 CPU: 13764.6, 0.00259027/step Wall: 13764.6, 0.00259027/step, 3.39254 hours remaining, 211.351562 MB of memory in use. ENERGY: 5285000 612.7647 1803.8878 1712.3127 97.7869 -211800.4137 17922.7112 0.0000 0.0000 34419.0042 -155231.9462 298.4995 -189650.9504 -155143.8378 299.8597 -149.7583 -114.6579 562398.9988 1.5780 1.5291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5285000 WRITING VELOCITIES TO RESTART FILE AT STEP 5285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5286000 48.1236 91.8181 35.3181 91.8174 206.002 165.042 35.319 165.043 101.67 GPRESSURE: 5286000 125.928 60.2556 -3.28974 168.393 189.665 142.23 41.7826 130.579 138.328 PRESSAVG: 5286000 36.1046 3.41065 15.5992 3.41067 -20.8516 -13.1753 15.5992 -13.1753 -31.0565 GPRESSAVG: 5286000 36.3959 3.73424 15.5132 3.21551 -21.0835 -13.5254 15.5378 -13.3131 -31.1628 TIMING: 5286000 CPU: 13767.2, 0.00256965/step Wall: 13767.2, 0.00256965/step, 3.36482 hours remaining, 211.351562 MB of memory in use. ENERGY: 5286000 600.0609 1747.7264 1742.9530 102.3270 -212530.7017 18558.0115 0.0000 0.0000 34536.8789 -155242.7441 299.5217 -189779.6230 -155146.7106 299.4478 118.5985 151.3068 561112.4622 -5.2678 -5.2835 PRESSURE: 5287000 42.1156 -27.1428 -127.178 -27.1439 -35.1185 -123.704 -127.179 -123.704 34.5233 GPRESSURE: 5287000 92.3121 -49.199 -15.0556 -40.9173 2.17843 -164.767 -223.124 -83.5786 45.0281 PRESSAVG: 5287000 34.8175 1.56318 -18.0011 1.56318 -20.8534 -13.3734 -18.0011 -13.3734 -11.5691 GPRESSAVG: 5287000 34.5926 1.8371 -18.0855 1.41574 -20.6731 -13.2476 -18.3902 -13.3046 -11.4206 TIMING: 5287000 CPU: 13769.8, 0.0025554/step Wall: 13769.8, 0.0025554/step, 3.34545 hours remaining, 211.351562 MB of memory in use. ENERGY: 5287000 612.2714 1769.2739 1733.4874 103.6838 -211810.4634 18057.4563 0.0000 0.0000 34755.3658 -154778.9248 301.4166 -189534.2906 -154685.0296 300.2924 13.8401 46.5062 561560.1782 0.7983 0.8330 PRESSURE: 5288000 -119.714 -232.217 -190.825 -232.217 19.76 24.0724 -190.825 24.0722 -93.4797 GPRESSURE: 5288000 -74.5101 -193.079 -172.585 -161.072 36.042 45.8231 -154.904 37.2168 -58.2857 PRESSAVG: 5288000 -16.3425 -22.9209 7.58295 -22.9209 -8.38684 0.784116 7.58296 0.784065 47.4526 GPRESSAVG: 5288000 -16.3552 -23.0435 7.72757 -22.4594 -8.80026 0.988523 7.9236 0.665498 47.4557 TIMING: 5288000 CPU: 13772.3, 0.0025527/step Wall: 13772.3, 0.0025527/step, 3.3412 hours remaining, 211.351562 MB of memory in use. ENERGY: 5288000 614.5754 1790.6729 1737.7900 103.8206 -211926.8126 18087.3040 0.0000 0.0000 34528.9005 -155063.7491 299.4525 -189592.6496 -154967.2427 300.4509 -64.4779 -32.2513 562718.3421 7.5744 7.4334 LDB: ============= START OF LOAD BALANCING ============== 13776.4 LDB: ============== END OF LOAD BALANCING =============== 13776.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13776.4 LDB: ============= START OF LOAD BALANCING ============== 13776.6 LDB: Largest compute 5840 load 0.024178 is 20.3% of average load 0.119323 LDB: Average compute 0.001329 is 1.1% of average load 0.119323 LDB: TIME 13776.6 LOAD: AVG 0.119323 MAX 0.162465 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.641 MB LDB: TIME 13776.6 LOAD: AVG 0.119323 MAX 0.162465 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: TIME 13776.6 LOAD: AVG 0.119323 MAX 0.162465 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: ============== END OF LOAD BALANCING =============== 13776.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13776.6 PRESSURE: 5289000 -53.5434 89.5893 112.366 89.5886 -122.779 183.771 112.365 183.772 -40.6814 GPRESSURE: 5289000 -34.6638 93.1076 127.432 96.9492 -101.354 112.06 73.3632 106.125 22.468 PRESSAVG: 5289000 -47.2992 8.16356 15.6185 8.16348 25.0035 -2.39161 15.6185 -2.3916 10.1729 GPRESSAVG: 5289000 -47.4443 8.08688 15.5944 8.05698 25.378 -2.39098 15.461 -2.10957 9.7559 TIMING: 5289000 CPU: 13774.9, 0.00257458/step Wall: 13774.9, 0.00257458/step, 3.36913 hours remaining, 211.093750 MB of memory in use. ENERGY: 5289000 600.8253 1742.3936 1739.5233 95.4028 -212021.4936 18404.8836 0.0000 0.0000 34389.2174 -155049.2475 298.2411 -189438.4650 -154954.7669 299.2875 -72.3345 -37.8498 564461.3017 -4.0409 -4.1035 PRESSURE: 5290000 62.5087 -49.0309 26.7445 -49.0288 -156.263 -117.448 26.745 -117.449 -19.4028 GPRESSURE: 5290000 90.8348 -61.3886 -3.10088 -44.4761 -157.768 -31.4946 37.0536 -69.0266 61.4222 PRESSAVG: 5290000 23.1622 -44.9368 15.6222 -44.9369 -15.7756 -33.4752 15.6222 -33.4752 3.39908 GPRESSAVG: 5290000 23.498 -45.0954 15.6673 -44.9953 -16.3334 -33.345 15.2404 -33.3857 3.6776 TIMING: 5290000 CPU: 13777.5, 0.0025667/step Wall: 13777.5, 0.0025667/step, 3.3581 hours remaining, 211.296875 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: 5290000 615.0984 1792.5232 1716.6203 94.0242 -212800.9776 18387.2996 0.0000 0.0000 34527.1265 -155668.2854 299.4371 -190195.4119 -155574.2531 298.8157 -37.7191 -1.8371 560665.9209 3.5952 3.6141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5290000 WRITING COORDINATES TO DCD FILE MD.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 10.3937 112.936 31.7037 112.936 -206.844 2.00186 31.7044 2.00302 -45.6253 GPRESSURE: 5291000 47.0712 30.8813 4.54762 170.422 -152.199 100.771 25.6015 12.6214 -41.3283 PRESSAVG: 5291000 -8.59984 2.1445 -4.86619 2.14454 -30.2595 -7.7336 -4.86621 -7.73356 44.5997 GPRESSAVG: 5291000 -8.64732 2.42121 -5.62867 2.12569 -30.1216 -7.82379 -4.0513 -7.94664 44.4435 TIMING: 5291000 CPU: 13780.3, 0.00281318/step Wall: 13780.3, 0.00281318/step, 3.6798 hours remaining, 211.421875 MB of memory in use. ENERGY: 5291000 579.0251 1788.8790 1709.4689 92.1591 -211878.6344 18012.8561 0.0000 0.0000 34439.5527 -155256.6933 298.6777 -189696.2460 -155170.3930 299.0944 -80.6918 -48.8186 562895.7119 1.9135 1.8915 PRESSURE: 5292000 67.0454 -103.73 133.735 -103.729 98.8622 154.316 133.736 154.316 42.5656 GPRESSURE: 5292000 90.7664 -165.257 193.622 -57.7785 145.427 205.554 77.5054 144.69 65.3354 PRESSAVG: 5292000 -2.18638 -17.5896 22.8288 -17.5896 -1.49099 -5.12428 22.8288 -5.12429 11.7504 GPRESSAVG: 5292000 -2.40205 -17.9927 23.7456 -17.2901 -1.34632 -5.33513 22.1818 -4.89064 11.6978 TIMING: 5292000 CPU: 13782.8, 0.0025582/step Wall: 13782.8, 0.0025582/step, 3.34556 hours remaining, 211.421875 MB of memory in use. ENERGY: 5292000 629.3086 1800.2130 1711.5008 102.6646 -212223.6208 18393.5751 0.0000 0.0000 34522.2474 -155064.1112 299.3948 -189586.3586 -154968.1151 299.4590 69.4911 100.5096 560471.4794 2.6910 2.6498 LDB: ============= START OF LOAD BALANCING ============== 13786.9 LDB: ============== END OF LOAD BALANCING =============== 13786.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13786.9 LDB: ============= START OF LOAD BALANCING ============== 13787.1 LDB: Largest compute 5839 load 0.023374 is 19.6% of average load 0.119357 LDB: Average compute 0.001324 is 1.1% of average load 0.119357 LDB: TIME 13787.1 LOAD: AVG 0.119357 MAX 0.161872 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.645 MB LDB: TIME 13787.1 LOAD: AVG 0.119357 MAX 0.161872 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.648 MB LDB: TIME 13787.1 LOAD: AVG 0.119357 MAX 0.161872 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.648 MB LDB: ============== END OF LOAD BALANCING =============== 13787.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13787.1 PRESSURE: 5293000 -172.208 -24.882 -119.468 -24.8818 173.091 26.3463 -119.467 26.3477 -202.007 GPRESSURE: 5293000 -179.49 -122.589 -105.711 -48.5808 263.946 43.3894 -76.8659 -27.3593 -178.693 PRESSAVG: 5293000 -17.2116 1.55283 5.12614 1.55285 0.148449 21.4968 5.12614 21.4968 15.9179 GPRESSAVG: 5293000 -17.5138 2.14028 5.16134 1.20371 0.129944 21.5834 5.63065 21.6035 16.2285 TIMING: 5293000 CPU: 13785.4, 0.00257047/step Wall: 13785.4, 0.00257047/step, 3.36089 hours remaining, 210.785156 MB of memory in use. ENERGY: 5293000 595.8049 1754.9773 1752.8484 100.9209 -212445.4676 18127.2997 0.0000 0.0000 34527.8409 -155585.7756 299.4433 -190113.6165 -155488.9178 298.8201 -67.0413 -31.4122 561929.9023 -0.3818 -0.3851 PRESSURE: 5294000 -164.184 -53.36 -174.243 -53.3597 45.8439 11.8221 -174.243 11.8218 -116.523 GPRESSURE: 5294000 -110.309 -82.8066 -77.3486 -3.73114 50.5822 51.8937 -158.753 -37.5419 -71.767 PRESSAVG: 5294000 20.757 -24.6427 -9.61382 -24.6427 18.1641 10.1642 -9.6138 10.1642 -27.5817 GPRESSAVG: 5294000 20.8698 -24.9675 -9.66436 -24.2323 18.3836 10.8047 -9.55925 9.35265 -27.8379 TIMING: 5294000 CPU: 13788, 0.00255865/step Wall: 13788, 0.00255865/step, 3.34472 hours remaining, 210.785156 MB of memory in use. ENERGY: 5294000 623.5912 1783.7345 1727.7259 104.5686 -212270.8352 18137.2918 0.0000 0.0000 34466.6642 -155427.2588 298.9128 -189893.9231 -155338.3775 298.9617 -78.2880 -43.8312 560988.0092 3.7798 3.8051 PRESSURE: 5295000 -35.1465 -64.7612 -26.0093 -64.7613 -112.058 -28.0745 -26.0102 -28.0734 61.991 GPRESSURE: 5295000 -22.604 -78.5586 38.4234 -9.6672 -41.8594 -30.6028 -72.4181 -36.3865 77.6444 PRESSAVG: 5295000 -4.54475 4.19673 -10.0707 4.19671 -4.48337 -16.4581 -10.0707 -16.4581 4.38237 GPRESSAVG: 5295000 -4.61023 4.58034 -9.98403 3.86665 -4.48429 -16.9086 -10.2417 -16.3212 4.40331 TIMING: 5295000 CPU: 13790.5, 0.00256277/step Wall: 13790.5, 0.00256277/step, 3.3494 hours remaining, 210.785156 MB of memory in use. ENERGY: 5295000 584.7812 1778.1886 1747.3600 115.3918 -212196.3290 18125.9703 0.0000 0.0000 34564.9154 -155279.7217 299.7649 -189844.6371 -155181.0279 299.3119 -28.4044 4.3937 562964.0534 -1.5486 -1.5637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5295000 WRITING COORDINATES TO DCD FILE MD.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 -72.6742 -2.66323 -5.07833 -2.66392 -246.261 -90.2748 -5.07932 -90.275 51.1357 GPRESSURE: 5296000 -18.7772 -6.64059 -17.486 -18.2072 -178.598 -85.8555 7.12067 -95.8106 18.8939 PRESSAVG: 5296000 -2.69197 -10.03 11.3422 -10.03 -26.8019 25.7249 11.3422 25.7249 16.0189 GPRESSAVG: 5296000 -2.43471 -10.5682 11.1333 -9.73752 -27.1353 26.3391 11.4888 26.1312 16.1311 TIMING: 5296000 CPU: 13793.1, 0.00259292/step Wall: 13793.1, 0.00259292/step, 3.38808 hours remaining, 210.785156 MB of memory in use. ENERGY: 5296000 596.9505 1834.0867 1740.2225 97.3631 -212303.0963 18257.0323 0.0000 0.0000 34507.1849 -155270.2563 299.2642 -189777.4411 -155176.3434 299.3882 -89.2666 -59.4937 562927.9364 -4.4916 -4.4796 LDB: ============= START OF LOAD BALANCING ============== 13797.2 LDB: ============== END OF LOAD BALANCING =============== 13797.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13797.2 LDB: ============= START OF LOAD BALANCING ============== 13797.4 LDB: Largest compute 5840 load 0.024164 is 20.2% of average load 0.119330 LDB: Average compute 0.001322 is 1.1% of average load 0.119330 LDB: TIME 13797.4 LOAD: AVG 0.11933 MAX 0.162782 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 13797.4 LOAD: AVG 0.11933 MAX 0.162782 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: TIME 13797.4 LOAD: AVG 0.11933 MAX 0.162782 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13797.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13797.4 PRESSURE: 5297000 -230.325 78.9354 1.71486 78.9349 78.5323 -52.2273 1.71427 -52.2278 -118.469 GPRESSURE: 5297000 -172.246 60.7661 -112.044 -1.24026 45.9158 5.60889 56.6617 -84.8816 -40.9352 PRESSAVG: 5297000 5.96889 -7.79225 -4.16479 -7.79227 -11.5942 4.60093 -4.16478 4.60091 12.0468 GPRESSAVG: 5297000 5.91628 -7.87495 -4.25288 -7.74153 -11.5152 4.61967 -4.27591 4.3142 11.7713 TIMING: 5297000 CPU: 13795.7, 0.00257036/step Wall: 13795.7, 0.00257036/step, 3.35789 hours remaining, 211.808594 MB of memory in use. ENERGY: 5297000 632.2580 1774.9572 1748.9485 113.8341 -212113.5918 18155.1411 0.0000 0.0000 34463.6765 -155224.7764 298.8869 -189688.4529 -155129.0147 299.0430 -90.0870 -55.7550 560928.4074 2.1405 2.0574 PRESSURE: 5298000 -0.312907 -36.9531 120.222 -36.9543 -228.76 -64.8459 120.222 -64.8449 45.1612 GPRESSURE: 5298000 48.6435 -65.6427 138.022 29.3595 -219.304 -47.6526 89.133 -27.1947 75.8105 PRESSAVG: 5298000 18.6122 -47.7923 12.6359 -47.7923 22.622 29.9357 12.6359 29.9358 -45.6687 GPRESSAVG: 5298000 18.6398 -47.6252 12.9874 -47.8389 22.5578 30.195 12.7397 30.036 -45.6454 TIMING: 5298000 CPU: 13798.3, 0.00256139/step Wall: 13798.3, 0.00256139/step, 3.34547 hours remaining, 211.808594 MB of memory in use. ENERGY: 5298000 589.1135 1839.3291 1721.4305 96.7563 -212503.2998 18175.3872 0.0000 0.0000 34502.2889 -155578.9944 299.2217 -190081.2832 -155491.1958 299.5917 -61.3038 -31.6166 562157.9682 -1.4782 -1.4826 PRESSURE: 5299000 106.093 18.2388 10.2848 18.2392 -270.981 58.3274 10.2859 58.3262 -141.952 GPRESSURE: 5299000 130.677 68.6014 23.2712 -18.9262 -211.94 25.2024 -73.6135 149.578 -120.746 PRESSAVG: 5299000 18.958 -0.303105 22.8692 -0.303083 -32.5511 -4.38398 22.8692 -4.38395 -1.36004 GPRESSAVG: 5299000 18.5202 -0.371936 22.8915 -0.186589 -32.19 -4.69442 23.0782 -4.37066 -1.28191 TIMING: 5299000 CPU: 13800.8, 0.0025594/step Wall: 13800.8, 0.0025594/step, 3.34215 hours remaining, 211.808594 MB of memory in use. ENERGY: 5299000 582.2270 1803.8685 1735.2877 103.1517 -211820.1732 17987.3096 0.0000 0.0000 34301.9532 -155306.3756 297.4843 -189608.3288 -155210.4334 299.0034 -102.2802 -67.3367 562193.8842 -4.9844 -4.9839 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5300000 WRITING COORDINATES TO RESTART FILE AT STEP 5300000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5300000 -284.105 -74.9681 93.7392 -74.9699 -72.2085 -176.381 93.7391 -176.381 -84.097 GPRESSURE: 5300000 -218.808 -53.4557 94.8954 -95.2396 -48.4774 -100.174 33.699 -93.0058 -60.4579 PRESSAVG: 5300000 25.629 12.8823 19.6914 12.8823 -1.67458 -37.1317 19.6914 -37.1316 -39.3865 GPRESSAVG: 5300000 25.9547 12.7345 19.7457 12.3247 -1.85999 -37.424 19.2287 -37.0047 -39.5081 TIMING: 5300000 CPU: 13803.4, 0.00257469/step Wall: 13803.4, 0.00257469/step, 3.3614 hours remaining, 211.933594 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: 5300000 611.0808 1713.6128 1746.1205 99.8021 -211917.8841 17855.0483 0.0000 0.0000 34645.3419 -155246.8778 300.4624 -189892.2196 -155149.3756 299.3243 -146.8036 -109.2479 560274.0524 -5.1440 -5.1378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5300000 WRITING VELOCITIES TO RESTART FILE AT STEP 5300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13807.4 LDB: ============== END OF LOAD BALANCING =============== 13807.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13807.4 LDB: ============= START OF LOAD BALANCING ============== 13807.7 LDB: Largest compute 5840 load 0.023436 is 19.7% of average load 0.119265 LDB: Average compute 0.001326 is 1.1% of average load 0.119265 LDB: TIME 13807.7 LOAD: AVG 0.119265 MAX 0.161997 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.707 MB LDB: TIME 13807.7 LOAD: AVG 0.119265 MAX 0.161997 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.91 MB LDB: TIME 13807.7 LOAD: AVG 0.119265 MAX 0.161997 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13807.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13807.7 PRESSURE: 5301000 -127.154 -71.1691 -55.5102 -71.1683 -107.645 -62.9595 -55.5104 -62.96 74.9191 GPRESSURE: 5301000 -62.5792 -2.07995 -8.07916 -140.564 -68.1118 -104.12 -181.561 -36.7536 67.6061 PRESSAVG: 5301000 -14.2669 -7.06139 -2.24242 -7.06139 -15.3153 -1.55717 -2.24241 -1.55711 20.4275 GPRESSAVG: 5301000 -14.093 -6.67232 -2.14564 -6.67521 -15.3197 -1.52085 -2.26545 -1.50106 20.2921 TIMING: 5301000 CPU: 13806, 0.00257723/step Wall: 13806, 0.00257723/step, 3.364 hours remaining, 210.785156 MB of memory in use. ENERGY: 5301000 597.4671 1776.4066 1732.1257 106.0298 -212205.7736 18182.7709 0.0000 0.0000 34707.2648 -155103.7086 300.9994 -189810.9734 -155011.3736 300.6077 -53.2934 -21.0283 561421.4846 -3.0515 -3.0402 PRESSURE: 5302000 -320.148 119.983 -92.1449 119.983 53.921 184.493 -92.1443 184.492 -195.99 GPRESSURE: 5302000 -285.502 65.5146 -128.824 173.208 70.6168 230.051 -145.517 242.251 -154.716 PRESSAVG: 5302000 -16.6966 -4.036 2.82706 -4.03601 26.5252 -8.07536 2.82707 -8.07538 1.24369 GPRESSAVG: 5302000 -16.5514 -4.09064 2.32118 -4.23031 26.4039 -7.58933 2.98507 -7.70296 1.31973 TIMING: 5302000 CPU: 13808.5, 0.00254968/step Wall: 13808.5, 0.00254968/step, 3.32733 hours remaining, 210.785156 MB of memory in use. ENERGY: 5302000 617.6604 1795.7407 1759.6248 89.0759 -212121.1015 18178.5699 0.0000 0.0000 34283.5491 -155396.8808 297.3247 -189680.4299 -155306.2137 299.0458 -154.0722 -123.2004 563209.7309 3.6908 3.7241 PRESSURE: 5303000 148.152 110.639 46.6 110.639 -116.014 10.4981 46.5996 10.4978 128.571 GPRESSURE: 5303000 180.477 24.4426 -7.26491 166.626 -83.2113 74.5639 78.687 -35.8585 169.699 PRESSAVG: 5303000 -9.81369 4.20016 18.252 4.20015 28.0232 0.759657 18.252 0.759674 -13.3843 GPRESSAVG: 5303000 -9.93508 3.93181 18.7521 3.93238 28.2515 0.641695 18.2277 0.534338 -13.5159 TIMING: 5303000 CPU: 13811.1, 0.00255973/step Wall: 13811.1, 0.00255973/step, 3.33973 hours remaining, 210.785156 MB of memory in use. ENERGY: 5303000 604.9208 1793.7645 1759.8529 93.6887 -212635.5862 18380.2327 0.0000 0.0000 34524.7730 -155478.3536 299.4167 -190003.1267 -155380.4087 299.0554 53.5698 88.9882 561138.8354 1.6084 1.6002 PRESSURE: 5304000 -170.813 -134.381 153.831 -134.382 0.575369 -95.5949 153.83 -95.5956 -166.469 GPRESSURE: 5304000 -152.119 -160.031 145.742 -177.673 78.9529 -132.808 96.6673 -94.9482 -157.291 PRESSAVG: 5304000 11.2953 21.9239 -28.7701 21.9238 -9.28334 -0.967 -28.7701 -0.966969 22.1384 GPRESSAVG: 5304000 11.1006 21.8922 -28.9951 22.0185 -9.24484 -1.23981 -28.9056 -1.19095 22.1963 TIMING: 5304000 CPU: 13813.6, 0.00254966/step Wall: 13813.6, 0.00254966/step, 3.32589 hours remaining, 210.785156 MB of memory in use. ENERGY: 5304000 608.0459 1818.1471 1734.7352 99.6090 -212633.8983 18207.5758 0.0000 0.0000 34476.2506 -155689.5347 298.9959 -190165.7853 -155591.0534 298.9689 -112.2352 -76.8188 561550.3404 8.0501 8.0174 LDB: ============= START OF LOAD BALANCING ============== 13817.7 LDB: ============== END OF LOAD BALANCING =============== 13817.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13817.7 LDB: ============= START OF LOAD BALANCING ============== 13817.9 LDB: Largest compute 5840 load 0.022935 is 19.2% of average load 0.119317 LDB: Average compute 0.001338 is 1.1% of average load 0.119317 LDB: TIME 13817.9 LOAD: AVG 0.119317 MAX 0.163604 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 13817.9 LOAD: AVG 0.119317 MAX 0.163604 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 13817.9 LOAD: AVG 0.119317 MAX 0.163604 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 13817.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13817.9 WRITING COORDINATES TO DCD FILE MD.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: 5305000 -237.494 -23.5538 48.1362 -23.5555 7.65374 31.3655 48.1364 31.3663 -33.14 GPRESSURE: 5305000 -204.407 -104.64 15.2572 6.22397 26.4663 74.2773 80.6115 -8.26071 33.1311 PRESSAVG: 5305000 -18.3966 4.50575 7.76823 4.50582 12.5081 -23.7065 7.76824 -23.7065 18.8867 GPRESSAVG: 5305000 -18.5729 4.62272 7.48257 4.72379 12.6061 -24.0162 8.23451 -23.33 18.9204 TIMING: 5305000 CPU: 13816.3, 0.00262618/step Wall: 13816.3, 0.00262618/step, 3.42498 hours remaining, 212.125000 MB of memory in use. ENERGY: 5305000 614.9903 1769.8476 1730.4275 107.0931 -212405.3111 18182.5660 0.0000 0.0000 34367.3870 -155632.9996 298.0518 -190000.3866 -155547.3934 297.9117 -87.6599 -48.2698 562244.1895 4.3327 4.3179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5305000 PRESSURE: 5306000 150.865 79.1886 114.588 79.1895 -58.5804 -16.4729 114.588 -16.473 52.8431 GPRESSURE: 5306000 167.595 -2.90903 125.851 128.213 -10.9519 -71.9517 171.161 -30.8371 75.8766 PRESSAVG: 5306000 37.4294 35.1906 2.63259 35.1906 -12.7409 10.2542 2.63261 10.2542 -4.88796 GPRESSAVG: 5306000 37.1339 34.974 2.84011 35.4223 -12.8363 10.5939 2.18673 10.1879 -4.66741 TIMING: 5306000 CPU: 13818.8, 0.00256113/step Wall: 13818.8, 0.00256113/step, 3.33943 hours remaining, 212.125000 MB of memory in use. ENERGY: 5306000 624.7076 1776.9050 1731.1321 93.0827 -212224.5484 18330.2522 0.0000 0.0000 34525.5638 -155142.9048 299.4236 -189668.4687 -155046.8369 298.8679 48.3759 77.5065 561604.7795 6.6002 6.5434 PRESSURE: 5307000 -179.306 -29.9583 -35.7721 -29.9567 70.4889 160.411 -35.7724 160.411 -150.857 GPRESSURE: 5307000 -144.879 -18.935 -63.791 46.8048 90.6236 121.97 -5.0694 179.103 -95.095 PRESSAVG: 5307000 12.3655 4.72084 -20.9004 4.72079 9.31986 8.77839 -20.9004 8.77838 -24.5013 GPRESSAVG: 5307000 12.5827 4.51102 -21.0814 4.93908 9.40274 8.38571 -20.9674 8.9321 -24.863 TIMING: 5307000 CPU: 13821.4, 0.00255676/step Wall: 13821.4, 0.00255676/step, 3.33302 hours remaining, 212.125000 MB of memory in use. ENERGY: 5307000 574.3307 1763.5011 1722.3404 107.9724 -211904.6940 18119.8598 0.0000 0.0000 34363.2267 -155253.4629 298.0157 -189616.6896 -155165.2002 299.6157 -86.5582 -49.7835 561486.7992 -0.9387 -0.9592 PRESSURE: 5308000 88.5504 -86.901 171.494 -86.9011 -74.0378 85.7741 171.493 85.7728 -313.687 GPRESSURE: 5308000 90.458 -72.9378 132.425 -97.0724 -29.1132 145.191 284.274 80.3393 -271.394 PRESSAVG: 5308000 6.7924 -36.215 -17.7028 -36.215 17.5119 14.3634 -17.7028 14.3633 5.83178 GPRESSAVG: 5308000 6.35606 -35.6002 -17.6709 -36.6452 17.6086 14.7865 -17.523 14.7252 5.92915 TIMING: 5308000 CPU: 13823.9, 0.00255216/step Wall: 13823.9, 0.00255216/step, 3.32632 hours remaining, 212.125000 MB of memory in use. ENERGY: 5308000 599.6018 1762.7590 1762.4683 101.2911 -212364.5728 18229.3273 0.0000 0.0000 34295.1497 -155613.9755 297.4253 -189909.1252 -155520.2836 299.1489 -99.7248 -70.0163 561539.8245 10.0454 9.9646 LDB: ============= START OF LOAD BALANCING ============== 13828 LDB: ============== END OF LOAD BALANCING =============== 13828 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13828 LDB: ============= START OF LOAD BALANCING ============== 13828.2 LDB: Largest compute 5840 load 0.023120 is 19.4% of average load 0.119276 LDB: Average compute 0.001333 is 1.1% of average load 0.119276 LDB: TIME 13828.2 LOAD: AVG 0.119276 MAX 0.161408 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.457 MB LDB: TIME 13828.2 LOAD: AVG 0.119276 MAX 0.161408 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.656 MB LDB: TIME 13828.2 LOAD: AVG 0.119276 MAX 0.161408 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13828.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13828.2 PRESSURE: 5309000 121.562 -23.1422 33.6854 -23.1413 97.6433 270.414 33.6861 270.414 -60.2872 GPRESSURE: 5309000 180.393 21.2092 72.6504 0.633379 98.2962 387.613 50.8152 272.604 -26.6447 PRESSAVG: 5309000 34.3986 -39.2007 -1.08586 -39.2007 -15.9217 5.84919 -1.08582 5.84924 -15.4213 GPRESSAVG: 5309000 34.587 -39.4871 -0.982385 -39.1351 -16.1598 5.42473 -0.752622 5.7285 -15.2803 TIMING: 5309000 CPU: 13826.5, 0.0025692/step Wall: 13826.5, 0.0025692/step, 3.34781 hours remaining, 210.582031 MB of memory in use. ENERGY: 5309000 573.5899 1758.0645 1761.9806 105.8309 -212910.4261 18431.3218 0.0000 0.0000 34544.2674 -155735.3710 299.5858 -190279.6384 -155639.5441 298.3721 52.9728 84.0147 560684.6601 1.0185 1.0489 WRITING COORDINATES TO DCD FILE MD.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: 5310000 160.238 -47.5112 121.13 -47.5108 -58.2365 -111.195 121.13 -111.194 -111.606 GPRESSURE: 5310000 209.367 -10.173 82.8706 0.585978 -30.9587 1.43022 113.315 -76.2281 -84.381 PRESSAVG: 5310000 -19.8793 12.2801 -6.61614 12.2801 35.2205 22.533 -6.61616 22.533 -8.04547 GPRESSAVG: 5310000 -19.6674 12.5694 -6.68302 12.3171 35.2545 22.5572 -6.50521 22.5519 -8.29362 TIMING: 5310000 CPU: 13829.1, 0.00259149/step Wall: 13829.1, 0.00259149/step, 3.37613 hours remaining, 210.914062 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: 5310000 608.3843 1797.9732 1736.3773 112.8277 -212616.9232 18281.7616 0.0000 0.0000 34540.3997 -155539.1994 299.5523 -190079.5991 -155441.1023 298.4912 -3.2014 31.3423 561430.0147 2.4319 2.4312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5310000 PRESSURE: 5311000 -17.9056 120.707 -31.5257 120.708 266.265 -11.1936 -31.5265 -11.1939 -93.1405 GPRESSURE: 5311000 -23.1851 141.478 1.16739 129.259 316.886 18.57 -51.093 -39.7737 -34.8947 PRESSAVG: 5311000 13.0775 -8.1405 5.83993 -8.14051 -2.74996 16.8461 5.83992 16.8461 -24.1579 GPRESSAVG: 5311000 13.0182 -7.77243 6.03184 -8.45336 -2.52641 17.0076 5.85249 16.6306 -24.368 TIMING: 5311000 CPU: 13831.6, 0.0025551/step Wall: 13831.6, 0.0025551/step, 3.32802 hours remaining, 210.914062 MB of memory in use. ENERGY: 5311000 600.4974 1746.3931 1758.6210 105.9087 -212540.9384 18319.5658 0.0000 0.0000 34595.2492 -155414.7032 300.0279 -190009.9524 -155321.7415 298.5302 51.7395 86.2686 561734.0189 -4.6101 -4.6254 PRESSURE: 5312000 -236.554 -38.2961 -16.4861 -38.2957 26.553 -148.19 -16.4855 -148.19 15.4158 GPRESSURE: 5312000 -238.297 -57.7226 -24.1367 19.8006 21.105 -138.707 18.3154 -187.168 121.576 PRESSAVG: 5312000 -4.40064 10.4296 5.09882 10.4296 24.6496 20.0732 5.09881 20.0733 -5.75825 GPRESSAVG: 5312000 -4.35025 10.5009 4.95245 10.377 24.6863 19.9172 5.21705 20.3028 -5.58271 TIMING: 5312000 CPU: 13834.2, 0.00255915/step Wall: 13834.2, 0.00255915/step, 3.33258 hours remaining, 210.914062 MB of memory in use. ENERGY: 5312000 627.1623 1736.3458 1748.9428 94.1006 -212437.4093 18273.2858 0.0000 0.0000 34616.8387 -155340.7331 300.2152 -189957.5718 -155251.5372 299.0758 -64.8618 -31.8720 563474.6605 4.8302 4.9178 LDB: ============= START OF LOAD BALANCING ============== 13838.2 LDB: ============== END OF LOAD BALANCING =============== 13838.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13838.2 LDB: ============= START OF LOAD BALANCING ============== 13838.5 LDB: Largest compute 5840 load 0.023795 is 19.9% of average load 0.119374 LDB: Average compute 0.001336 is 1.1% of average load 0.119374 LDB: TIME 13838.5 LOAD: AVG 0.119374 MAX 0.162759 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 13838.5 LOAD: AVG 0.119374 MAX 0.162759 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: TIME 13838.5 LOAD: AVG 0.119374 MAX 0.162759 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: ============== END OF LOAD BALANCING =============== 13838.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13838.5 PRESSURE: 5313000 58.3409 74.796 -85.9092 74.7966 -55.712 13.9319 -85.9089 13.9323 88.4302 GPRESSURE: 5313000 93.9487 145.731 -76.7013 -35.9372 -5.35754 -38.9778 -125.724 30.3838 107.627 PRESSAVG: 5313000 -29.5716 -6.17253 -23.3843 -6.17251 -9.84088 -9.16186 -23.3844 -9.16179 23.3272 GPRESSAVG: 5313000 -29.4659 -6.15795 -23.1893 -6.52422 -9.88031 -9.42031 -23.3954 -9.24637 23.2693 TIMING: 5313000 CPU: 13836.8, 0.00257124/step Wall: 13836.8, 0.00257124/step, 3.34761 hours remaining, 212.324219 MB of memory in use. ENERGY: 5313000 637.3277 1809.8088 1722.5096 104.4262 -212578.0255 18333.3478 0.0000 0.0000 34343.2771 -155627.3281 297.8427 -189970.6053 -155539.8250 298.2441 30.3530 65.4059 560048.5185 -5.3618 -5.3589 PRESSURE: 5314000 27.7246 105.281 3.93316 105.281 101.193 -17.2801 3.93412 -17.2793 -125.232 GPRESSURE: 5314000 54.3187 95.6225 5.015 162.324 97.5994 -105.751 -17.6111 106.815 -43.2431 PRESSAVG: 5314000 -1.32044 18.2306 20.5858 18.2306 -4.26528 -4.91845 20.5858 -4.9185 3.24088 GPRESSAVG: 5314000 -1.60815 18.2769 20.5115 18.2421 -3.97677 -4.37753 20.7833 -5.18636 3.19098 TIMING: 5314000 CPU: 13839.3, 0.00256454/step Wall: 13839.3, 0.00256454/step, 3.33818 hours remaining, 212.527344 MB of memory in use. ENERGY: 5314000 616.8535 1813.0861 1751.3201 109.9675 -212487.0200 18442.3307 0.0000 0.0000 34399.9260 -155353.5362 298.3340 -189753.4622 -155263.5626 298.3611 1.2286 36.2250 563052.6097 -0.7816 -0.7980 PRESSURE: 5315000 184.106 -86.9509 90.9674 -86.9513 79.3049 92.4807 90.9678 92.4805 10.4687 GPRESSURE: 5315000 202.254 -35.7109 150.555 -82.607 113.367 129.584 15.0215 66.7018 39.99 PRESSAVG: 5315000 -50.9596 -4.01474 -36.1428 -4.01473 56.0923 8.72274 -36.1428 8.72274 -8.47616 GPRESSAVG: 5315000 -51.0295 -4.27923 -35.9766 -3.87961 56.25 8.49617 -35.9912 8.7444 -8.42502 TIMING: 5315000 CPU: 13841.9, 0.00256213/step Wall: 13841.9, 0.00256213/step, 3.33432 hours remaining, 212.527344 MB of memory in use. ENERGY: 5315000 607.1622 1820.3804 1733.7687 104.6284 -212428.7271 18301.0824 0.0000 0.0000 34478.4112 -155383.2937 299.0147 -189861.7049 -155293.9087 299.7103 91.2933 118.5372 561894.8379 -1.1145 -1.0682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5315000 WRITING COORDINATES TO DCD FILE MD.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 37.0838 48.6526 65.6395 48.652 40.9581 -90.1827 65.6393 -90.1812 158.335 GPRESSURE: 5316000 45.8963 2.68669 70.9498 67.8392 110.387 -50.5563 70.3402 -26.4574 185.305 PRESSAVG: 5316000 3.91333 2.46501 -18.3781 2.465 6.68032 2.23239 -18.3781 2.23241 -24.3791 GPRESSAVG: 5316000 4.37984 2.6576 -18.3998 2.74092 6.30955 2.27836 -18.7006 2.20398 -24.2946 TIMING: 5316000 CPU: 13844.5, 0.00257061/step Wall: 13844.5, 0.00257061/step, 3.34465 hours remaining, 212.527344 MB of memory in use. ENERGY: 5316000 582.9087 1787.3318 1740.3109 112.8488 -212463.9009 18386.6955 0.0000 0.0000 34258.1824 -155595.6228 297.1047 -189853.8052 -155497.6837 298.9211 78.7924 113.8626 561250.1610 -4.5951 -4.5351 LDB: ============= START OF LOAD BALANCING ============== 13848.5 LDB: ============== END OF LOAD BALANCING =============== 13848.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13848.5 LDB: ============= START OF LOAD BALANCING ============== 13848.8 LDB: Largest compute 5840 load 0.021095 is 17.7% of average load 0.119241 LDB: Average compute 0.001331 is 1.1% of average load 0.119241 LDB: TIME 13848.8 LOAD: AVG 0.119241 MAX 0.162093 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.027 MB LDB: TIME 13848.8 LOAD: AVG 0.119241 MAX 0.162093 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.098 MB LDB: TIME 13848.8 LOAD: AVG 0.119241 MAX 0.162093 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13848.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13848.8 PRESSURE: 5317000 101.056 5.34348 -90.7377 5.34362 54.1479 -79.9669 -90.7377 -79.9679 98.9495 GPRESSURE: 5317000 73.2095 -49.7795 -144.867 1.04071 103.077 -137.207 -54.0367 -72.0757 173.08 PRESSAVG: 5317000 -8.96039 15.6825 -6.75308 15.6825 -13.8405 -29.775 -6.7531 -29.7749 7.99254 GPRESSAVG: 5317000 -9.1811 15.7337 -6.97628 14.9736 -13.7248 -30.0698 -6.54681 -30.05 8.09451 TIMING: 5317000 CPU: 13847, 0.00256798/step Wall: 13847, 0.00256798/step, 3.34052 hours remaining, 212.578125 MB of memory in use. ENERGY: 5317000 629.9241 1778.3248 1748.5768 93.6297 -212945.5152 18428.6280 0.0000 0.0000 34380.1302 -155886.3018 298.1623 -190266.4320 -155792.0262 298.6530 84.7178 116.4558 560923.2463 -4.9361 -4.9371 PRESSURE: 5318000 -41.1478 -12.8468 85.0952 -12.8457 -34.8813 85.6935 85.0944 85.6948 -92.7413 GPRESSURE: 5318000 3.15519 67.9269 132.401 -41.9642 -21.364 82.8622 102.749 122.848 -52.045 PRESSAVG: 5318000 17.5689 12.1118 -11.5906 12.1118 -13.7866 26.2317 -11.5907 26.2316 4.73278 GPRESSAVG: 5318000 17.6049 11.7622 -11.547 12.9327 -13.8504 26.3962 -11.6079 26.394 4.62529 TIMING: 5318000 CPU: 13849.6, 0.00255689/step Wall: 13849.6, 0.00255689/step, 3.32538 hours remaining, 212.781250 MB of memory in use. ENERGY: 5318000 579.0049 1735.2168 1735.4184 93.6916 -212332.9768 18177.2181 0.0000 0.0000 34568.5542 -155443.8729 299.7964 -190012.4271 -155361.3744 298.1267 -56.2568 -23.4179 559628.9561 2.8384 2.7933 PRESSURE: 5319000 53.1429 -232.211 58.2978 -232.21 123.883 20.2101 58.2975 20.2096 -69.0027 GPRESSURE: 5319000 90.192 -237.606 -2.79065 -293.887 167.538 56.4624 111.075 71.7255 -36.533 PRESSAVG: 5319000 10.8153 -17.6152 -36.8915 -17.6152 -9.70957 28.8038 -36.8915 28.8038 9.02082 GPRESSAVG: 5319000 10.9209 -17.5798 -36.8134 -17.8912 -9.86263 28.5306 -36.854 28.9447 8.88474 TIMING: 5319000 CPU: 13852.1, 0.00254902/step Wall: 13852.1, 0.00254902/step, 3.31443 hours remaining, 212.781250 MB of memory in use. ENERGY: 5319000 597.5887 1784.4620 1716.8063 107.2684 -212694.4088 18344.4556 0.0000 0.0000 34653.5879 -155490.2399 300.5339 -190143.8278 -155393.9687 298.5672 36.0077 73.7324 560899.5614 3.3755 3.3143 PRESSURE: 5320000 -100.849 -8.11368 -0.718751 -8.11414 111.794 -74.2261 -0.717884 -74.2278 55.4489 GPRESSURE: 5320000 -117.336 40.397 -55.3424 0.773976 156.916 -33.7874 109.507 -72.6466 126.111 PRESSAVG: 5320000 -6.21326 -8.77697 40.6743 -8.77696 5.85529 -11.8152 40.6743 -11.8152 4.85853 GPRESSAVG: 5320000 -6.28429 -8.05573 40.0709 -8.77602 5.92971 -11.3802 40.6418 -12.3902 4.71124 TIMING: 5320000 CPU: 13854.7, 0.00255398/step Wall: 13854.7, 0.00255398/step, 3.32018 hours remaining, 212.781250 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: 5320000 610.7791 1766.7389 1749.8052 101.9739 -212913.1144 18583.4469 0.0000 0.0000 34248.4412 -155851.9291 297.0202 -190100.3704 -155765.5750 297.9969 22.1316 55.2304 561950.4382 1.5002 1.4522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5320000 WRITING COORDINATES TO DCD FILE MD.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 ============== 13858.8 LDB: ============== END OF LOAD BALANCING =============== 13858.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13858.8 LDB: ============= START OF LOAD BALANCING ============== 13859.1 LDB: Largest compute 5840 load 0.021709 is 18.2% of average load 0.119268 LDB: Average compute 0.001337 is 1.1% of average load 0.119268 LDB: TIME 13859.1 LOAD: AVG 0.119268 MAX 0.160499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 13859.1 LOAD: AVG 0.119268 MAX 0.160499 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: TIME 13859.1 LOAD: AVG 0.119268 MAX 0.160499 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13859.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13859.1 PRESSURE: 5321000 -26.5047 121.936 87.9146 121.934 184.173 143.591 87.9152 143.592 207.898 GPRESSURE: 5321000 -45.5154 189.032 32.6379 42.0807 213.982 139.907 117.58 181.731 297.148 PRESSAVG: 5321000 -1.65947 -10.3759 -22.7297 -10.3759 -29.3986 13.4137 -22.7296 13.4137 30.5467 GPRESSAVG: 5321000 -1.51852 -10.6183 -22.2213 -10.7043 -29.4878 12.815 -22.8146 13.8482 30.6039 TIMING: 5321000 CPU: 13857.3, 0.00265029/step Wall: 13857.3, 0.00265029/step, 3.44464 hours remaining, 211.488281 MB of memory in use. ENERGY: 5321000 609.0665 1805.6561 1734.5409 92.9352 -212857.2403 18629.1796 0.0000 0.0000 34357.9368 -155627.9252 297.9698 -189985.8620 -155537.9886 298.5534 121.8555 155.2051 562956.0402 -0.1705 -0.1341 PRESSURE: 5322000 -168.119 -4.74302 -33.2998 -4.74305 -87.4601 -49.391 -33.3008 -49.3907 152.38 GPRESSURE: 5322000 -91.6665 61.8173 -58.3416 -59.8777 -60.4977 -144.46 -63.611 -8.86603 148.742 PRESSAVG: 5322000 -23.5561 22.7855 21.8391 22.7855 16.3591 9.42624 21.8392 9.42624 -6.97961 GPRESSAVG: 5322000 -23.593 22.6917 22.1955 23.0831 16.3751 9.39864 21.6187 9.59692 -7.08178 TIMING: 5322000 CPU: 13859.9, 0.00254927/step Wall: 13859.9, 0.00254927/step, 3.31264 hours remaining, 211.500000 MB of memory in use. ENERGY: 5322000 615.8080 1810.5690 1702.9423 89.6770 -212142.4527 18130.1391 0.0000 0.0000 34382.7060 -155410.6113 298.1847 -189793.3173 -155327.7475 298.7397 -34.3998 -1.1408 561025.2844 -4.7255 -4.7665 PRESSURE: 5323000 -26.8353 177.537 102.25 177.537 170.376 73.7596 102.25 73.7593 -97.3915 GPRESSURE: 5323000 53.1957 192.578 129.628 124.779 197.216 49.1714 122.677 86.2057 -110.915 PRESSAVG: 5323000 19.4964 -20.973 5.99606 -20.973 -7.80982 13.1215 5.99611 13.1215 -1.92865 GPRESSAVG: 5323000 19.5875 -20.6241 5.53887 -21.2634 -7.85797 13.3609 6.45921 12.9995 -2.30652 TIMING: 5323000 CPU: 13862.4, 0.00255599/step Wall: 13862.4, 0.00255599/step, 3.32066 hours remaining, 211.500000 MB of memory in use. ENERGY: 5323000 581.6727 1753.8602 1767.8175 87.0951 -212281.4227 18095.8499 0.0000 0.0000 34463.6392 -155531.4881 298.8866 -189995.1273 -155440.6633 299.0062 15.3831 46.4988 559309.1739 3.2526 3.1410 PRESSURE: 5324000 -99.9189 78.9501 38.2077 78.9497 -23.9759 17.2608 38.2076 17.261 267.192 GPRESSURE: 5324000 -17.5975 39.2845 -7.18783 83.7878 47.5143 -10.6779 43.6206 -15.9624 222.085 PRESSAVG: 5324000 28.6621 28.2408 10.1839 28.2408 16.3024 23.8913 10.1839 23.8912 -27.3462 GPRESSAVG: 5324000 28.2621 27.9037 10.3599 28.5522 16.358 23.722 9.99788 23.5933 -27.0919 TIMING: 5324000 CPU: 13865, 0.00255527/step Wall: 13865, 0.00255527/step, 3.31901 hours remaining, 211.500000 MB of memory in use. ENERGY: 5324000 623.6879 1798.0029 1702.9081 111.6347 -212309.3629 18373.1650 0.0000 0.0000 34680.4242 -155019.5401 300.7666 -189699.9643 -154934.1681 299.7603 47.7658 84.0008 561095.7006 5.8728 5.8427 LDB: ============= START OF LOAD BALANCING ============== 13869 LDB: ============== END OF LOAD BALANCING =============== 13869 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13869 LDB: ============= START OF LOAD BALANCING ============== 13869.3 LDB: Largest compute 5840 load 0.023719 is 19.9% of average load 0.119272 LDB: Average compute 0.001342 is 1.1% of average load 0.119272 LDB: TIME 13869.3 LOAD: AVG 0.119272 MAX 0.161358 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.094 MB LDB: TIME 13869.3 LOAD: AVG 0.119272 MAX 0.161358 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.113 MB LDB: TIME 13869.3 LOAD: AVG 0.119272 MAX 0.161358 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.113 MB LDB: ============== END OF LOAD BALANCING =============== 13869.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13869.3 PRESSURE: 5325000 -103.002 -28.9528 -5.05846 -28.9528 28.1352 51.7336 -5.05946 51.7341 77.6588 GPRESSURE: 5325000 -46.2958 -3.31933 -82.7732 -62.635 42.598 -37.4816 -24.6879 64.2997 111.147 PRESSAVG: 5325000 -19.6859 -11.0949 -24.4819 -11.0949 -13.6436 32.1943 -24.4819 32.1944 36.6929 GPRESSAVG: 5325000 -19.7995 -10.9659 -24.1348 -11.2738 -13.7836 32.2703 -24.5776 32.3231 36.6887 TIMING: 5325000 CPU: 13867.6, 0.00257352/step Wall: 13867.6, 0.00257352/step, 3.342 hours remaining, 212.898438 MB of memory in use. ENERGY: 5325000 602.7916 1743.7528 1713.8716 99.6708 -212338.7772 18266.7736 0.0000 0.0000 34633.9499 -155277.9669 300.3636 -189911.9169 -155191.6828 300.0409 0.9306 35.8165 560003.6845 1.1211 1.0352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5325000 WRITING COORDINATES TO DCD FILE MD.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 -0.548992 147.287 -45.2788 147.286 -299.005 -200.762 -45.2785 -200.762 -185.303 GPRESSURE: 5326000 74.2963 139.725 -31.8562 157.657 -246.913 -231.485 -64.7181 -190.851 -208.858 PRESSAVG: 5326000 -8.81695 7.61881 -13.8665 7.61881 -7.35533 -7.5782 -13.8666 -7.57818 14.4227 GPRESSAVG: 5326000 -8.98836 7.6296 -14.0311 7.42513 -6.84698 -7.31658 -13.9234 -7.49458 14.0956 TIMING: 5326000 CPU: 13870.2, 0.00260791/step Wall: 13870.2, 0.00260791/step, 3.38594 hours remaining, 213.222656 MB of memory in use. ENERGY: 5326000 635.0032 1766.2296 1749.5688 102.4876 -212152.9825 18151.1077 0.0000 0.0000 34667.2513 -155081.3345 300.6524 -189748.5857 -154987.3691 299.8449 -161.6191 -127.1584 561602.1080 -0.5832 -0.5799 PRESSURE: 5327000 -35.6096 -21.1804 35.545 -21.1796 148.123 29.9931 35.5451 29.9931 -191.024 GPRESSURE: 5327000 -20.6326 -113.966 100.599 39.926 147.657 67.6966 -67.0194 -35.6243 -105.431 PRESSAVG: 5327000 1.55963 57.8819 -35.5328 57.8819 5.49678 -4.67684 -35.5328 -4.67683 29.7539 GPRESSAVG: 5327000 1.49881 58.1467 -35.6583 58.1606 5.34277 -4.78686 -35.2439 -4.27278 29.9559 TIMING: 5327000 CPU: 13872.7, 0.00255838/step Wall: 13872.7, 0.00255838/step, 3.32092 hours remaining, 213.222656 MB of memory in use. ENERGY: 5327000 574.2373 1811.1737 1754.3023 101.8577 -212002.1333 18022.1358 0.0000 0.0000 34608.2260 -155130.2004 300.1405 -189738.4264 -155035.3218 299.7953 -26.1701 7.1976 561038.2592 12.2701 12.2658 PRESSURE: 5328000 -7.83866 -31.9302 -71.6079 -31.9299 110.311 121.956 -71.6081 121.954 -75.0329 GPRESSURE: 5328000 12.0259 32.1005 -104.816 -71.8072 163.038 82.1739 -94.0867 116.196 -40.9178 PRESSAVG: 5328000 31.0531 -25.2406 -13.7244 -25.2405 -20.9905 3.06251 -13.7244 3.06252 -7.51208 GPRESSAVG: 5328000 31.3569 -25.1084 -13.3322 -24.8919 -21.0409 2.75589 -14.2931 3.4979 -7.76183 TIMING: 5328000 CPU: 13875.3, 0.00255963/step Wall: 13875.3, 0.00255963/step, 3.32184 hours remaining, 213.222656 MB of memory in use. ENERGY: 5328000 595.5665 1805.2077 1733.2726 89.7312 -212298.6017 18243.0123 0.0000 0.0000 34671.6050 -155160.2063 300.6901 -189831.8113 -155061.7252 299.4826 9.1464 44.7154 560014.8102 0.8502 0.8514 LDB: ============= START OF LOAD BALANCING ============== 13879.3 LDB: ============== END OF LOAD BALANCING =============== 13879.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13879.3 LDB: ============= START OF LOAD BALANCING ============== 13879.6 LDB: Largest compute 5840 load 0.022758 is 19.1% of average load 0.119279 LDB: Average compute 0.001339 is 1.1% of average load 0.119279 LDB: TIME 13879.6 LOAD: AVG 0.119279 MAX 0.163562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.391 MB LDB: TIME 13879.6 LOAD: AVG 0.119279 MAX 0.163562 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.406 MB LDB: TIME 13879.6 LOAD: AVG 0.119279 MAX 0.163562 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.406 MB LDB: ============== END OF LOAD BALANCING =============== 13879.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13879.6 PRESSURE: 5329000 -115.899 138.962 68.7497 138.962 -269.357 0.656872 68.7492 0.655995 -129.495 GPRESSURE: 5329000 -80.885 143.779 111.767 227.21 -236.691 91.064 23.856 -106.089 -98.3956 PRESSAVG: 5329000 -29.65 10.5038 -26.5265 10.5038 7.52488 -9.37492 -26.5265 -9.37492 21.7581 GPRESSAVG: 5329000 -29.6049 10.6256 -27.1796 10.051 7.43854 -9.33691 -25.7692 -9.87856 21.6559 TIMING: 5329000 CPU: 13877.9, 0.00256732/step Wall: 13877.9, 0.00256732/step, 3.33109 hours remaining, 211.929688 MB of memory in use. ENERGY: 5329000 590.8156 1801.4527 1718.3875 96.7073 -211655.5463 17921.2197 0.0000 0.0000 34445.2200 -155081.7435 298.7268 -189526.9635 -154980.7907 299.8832 -171.5838 -138.6573 564184.0982 -0.1223 -0.1702 PRESSURE: 5330000 -236.322 -171.655 -46.7261 -171.654 156.01 79.8216 -46.7252 79.822 -27.2268 GPRESSURE: 5330000 -152.558 -128.886 10.4721 -246.175 124.897 129.188 -128.087 113.813 12.0919 PRESSAVG: 5330000 -2.80442 26.2717 -24.2855 26.2717 15.4282 32.2737 -24.2855 32.2737 1.3314 GPRESSAVG: 5330000 -2.96772 26.0255 -24.3718 26.389 15.2285 32.1285 -24.5489 32.2359 1.60934 TIMING: 5330000 CPU: 13880.4, 0.00255658/step Wall: 13880.4, 0.00255658/step, 3.31645 hours remaining, 212.128906 MB of memory 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 597.7930 1773.4343 1751.8416 93.5326 -211991.5128 18148.4873 0.0000 0.0000 34521.0266 -155105.3975 299.3842 -189626.4240 -155012.0287 299.4943 -35.8464 -5.1899 561709.0644 4.6517 4.6234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5330000 WRITING COORDINATES TO DCD FILE MD.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 367.359 -13.4548 16.9107 -13.4543 45.403 -21.0511 16.9125 -21.0516 98.2785 GPRESSURE: 5331000 339.611 -37.9417 43.4589 -171.421 88.5209 52.3133 24.8613 -64.4518 171.132 PRESSAVG: 5331000 29.4182 14.2049 -31.4308 14.2049 -15.7043 11.3274 -31.4308 11.3274 -4.19066 GPRESSAVG: 5331000 29.5346 14.2138 -31.2203 14.3239 -15.7762 11.4801 -31.9493 11.54 -4.39454 TIMING: 5331000 CPU: 13883, 0.00256872/step Wall: 13883, 0.00256872/step, 3.33149 hours remaining, 212.128906 MB of memory in use. ENERGY: 5331000 582.5169 1742.0783 1719.5691 91.8027 -212977.9148 18627.0500 0.0000 0.0000 34758.4383 -155456.4594 301.4432 -190214.8978 -155363.3036 299.5866 170.3468 199.7544 561672.7532 3.1744 3.1213 PRESSURE: 5332000 -36.7954 -87.0629 -7.80004 -87.0613 -262.873 39.3117 -7.79962 39.3114 12.934 GPRESSURE: 5332000 13.2347 -122.408 35.0094 41.2263 -221.552 80.1619 -13.6513 75.9128 15.3879 PRESSAVG: 5332000 1.10111 -8.7286 9.5499 -8.72861 -8.53466 15.3678 9.54991 15.3678 11.8324 GPRESSAVG: 5332000 1.03568 -8.27864 9.42707 -8.91244 -8.39788 15.7 10.056 14.7923 11.7073 TIMING: 5332000 CPU: 13885.6, 0.00255633/step Wall: 13885.6, 0.00255633/step, 3.3147 hours remaining, 212.128906 MB of memory in use. ENERGY: 5332000 617.6384 1720.2388 1726.7637 96.1243 -212124.4263 18132.9593 0.0000 0.0000 34403.9387 -155426.7631 298.3688 -189830.7019 -155329.6963 299.0562 -95.5780 -64.3099 562289.0101 1.4663 1.4484 LDB: ============= START OF LOAD BALANCING ============== 13889.6 LDB: ============== END OF LOAD BALANCING =============== 13889.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13889.6 LDB: ============= START OF LOAD BALANCING ============== 13889.8 LDB: Largest compute 5840 load 0.023968 is 20.1% of average load 0.119268 LDB: Average compute 0.001334 is 1.1% of average load 0.119268 LDB: TIME 13889.8 LOAD: AVG 0.119268 MAX 0.161983 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.676 MB LDB: TIME 13889.8 LOAD: AVG 0.119268 MAX 0.161983 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.68 MB LDB: TIME 13889.8 LOAD: AVG 0.119268 MAX 0.161983 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.68 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 ================ 13889.9 PRESSURE: 5333000 13.4298 140.34 30.5431 140.341 -392.018 77.1789 30.5421 77.1779 18.9787 GPRESSURE: 5333000 37.8154 98.4594 13.1291 95.0354 -336.064 59.4213 14.5346 100.586 41.3334 PRESSAVG: 5333000 17.1061 30.9149 46.855 30.9149 -6.94291 -7.09611 46.855 -7.09606 15.5373 GPRESSAVG: 5333000 17.1244 31.0702 46.8217 30.8705 -7.48622 -7.4709 46.5403 -6.92061 15.8817 TIMING: 5333000 CPU: 13888.1, 0.00256975/step Wall: 13888.1, 0.00256975/step, 3.33139 hours remaining, 212.820312 MB of memory in use. ENERGY: 5333000 609.3754 1787.7751 1737.7831 100.2992 -212614.8285 18278.7797 0.0000 0.0000 34623.1325 -155477.6835 300.2698 -190100.8160 -155381.8214 299.0803 -119.8699 -85.6384 562217.0779 8.5668 8.5066 PRESSURE: 5334000 -73.8866 -109.672 0.247169 -109.673 -231.975 -192.209 0.246978 -192.207 -203.822 GPRESSURE: 5334000 -46.3781 -113.037 32.6704 -95.1303 -196.88 -195.649 -35.5622 -196.96 -178.308 PRESSAVG: 5334000 -16.646 0.184507 27.504 0.184482 44.8235 8.14113 27.5039 8.14112 -24.4779 GPRESSAVG: 5334000 -16.7312 0.0459817 27.5279 0.353366 45.0235 7.78122 27.443 8.33054 -24.9225 TIMING: 5334000 CPU: 13890.7, 0.00255087/step Wall: 13890.7, 0.00255087/step, 3.30621 hours remaining, 213.019531 MB of memory in use. ENERGY: 5334000 601.1807 1812.7928 1716.3867 97.7131 -212551.9945 18249.8455 0.0000 0.0000 34380.5357 -155693.5400 298.1658 -190074.0756 -155596.7994 298.8067 -169.8945 -140.5218 562757.1240 1.2332 1.1233 WRITING VELOCITIES TO RESTART FILE AT STEP 5335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5335000 -309.148 68.216 -60.7985 68.2158 -405.733 1.70213 -60.7977 1.70277 -59.1921 GPRESSURE: 5335000 -330.153 114.501 -14.4602 101.36 -351.334 -49.9513 -53.5848 -67.0353 -3.4938 PRESSAVG: 5335000 -4.74522 14.7403 -7.6448 14.7403 43.34 -0.389993 -7.64481 -0.389985 -32.8323 GPRESSAVG: 5335000 -4.31841 14.7276 -7.60217 15.0239 43.2869 -0.0119744 -7.59875 -0.731693 -32.9123 TIMING: 5335000 CPU: 13893.2, 0.00256683/step Wall: 13893.2, 0.00256683/step, 3.32618 hours remaining, 213.019531 MB of memory in use. ENERGY: 5335000 600.5098 1814.9002 1710.5163 90.8472 -212174.7876 18028.9159 0.0000 0.0000 34222.1542 -155706.9441 296.7923 -189929.0983 -155615.5238 298.0834 -258.0244 -228.3268 563691.6203 1.9208 2.0187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5335000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5335000 WRITING COORDINATES TO RESTART FILE AT STEP 5335000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5336000 -149.513 -94.7475 36.4774 -94.7485 -62.4901 -48.1598 36.4791 -48.1604 -215.091 GPRESSURE: 5336000 -117.577 -62.9787 130.506 -69.7178 -1.97335 -124.124 -22.749 -22.5674 -203.499 PRESSAVG: 5336000 -2.33156 5.45343 20.0205 5.45343 19.4437 11.8796 20.0205 11.8796 -0.811352 GPRESSAVG: 5336000 -2.1872 5.13206 20.2938 5.37294 19.4096 11.0983 19.6524 12.4309 -0.566289 TIMING: 5336000 CPU: 13895.9, 0.00261802/step Wall: 13895.9, 0.00261802/step, 3.39179 hours remaining, 213.019531 MB of memory in use. ENERGY: 5336000 618.9149 1747.5362 1733.9753 109.6494 -212463.7864 18302.4118 0.0000 0.0000 34409.2359 -155542.0629 298.4147 -189951.2988 -155440.7783 297.9505 -142.3647 -107.6829 562009.9237 5.4336 5.5520 LDB: ============= START OF LOAD BALANCING ============== 13899.9 LDB: ============== END OF LOAD BALANCING =============== 13899.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13899.9 LDB: ============= START OF LOAD BALANCING ============== 13900.1 LDB: Largest compute 5840 load 0.023750 is 19.9% of average load 0.119208 LDB: Average compute 0.001338 is 1.1% of average load 0.119208 LDB: TIME 13900.2 LOAD: AVG 0.119208 MAX 0.163599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.379 MB LDB: TIME 13900.2 LOAD: AVG 0.119208 MAX 0.163599 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: TIME 13900.2 LOAD: AVG 0.119208 MAX 0.163599 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: Reverting to original mapping 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: 5337000 128.052 -140.17 -119.702 -140.17 118.895 -115.786 -119.702 -115.788 -108.949 GPRESSURE: 5337000 193.535 -195.961 -84.4419 -105.104 107.969 -82.472 -128.531 -107.887 -73.2717 PRESSAVG: 5337000 -16.6736 8.12817 -24.1084 8.12817 19.0674 2.93211 -24.1084 2.93211 -19.5101 GPRESSAVG: 5337000 -16.4616 7.99899 -24.6759 8.32481 18.7318 3.37504 -23.7294 2.55367 -19.4771 TIMING: 5337000 CPU: 13898.4, 0.00256921/step Wall: 13898.4, 0.00256921/step, 3.32784 hours remaining, 211.351562 MB of memory in use. ENERGY: 5337000 598.4907 1824.2393 1749.2647 98.7185 -212498.9775 18287.0996 0.0000 0.0000 34475.4502 -155465.7147 298.9890 -189941.1649 -155366.4937 298.7595 45.9995 76.0774 561300.2733 -5.7054 -5.7356 PRESSURE: 5338000 -119.296 100.47 81.0023 100.471 -187.178 85.9999 81.0014 85.9984 -243.015 GPRESSURE: 5338000 -89.814 113.286 169.358 77.3381 -156.662 92.9555 91.5658 22.1064 -207.059 PRESSAVG: 5338000 6.06735 -1.10866 9.3918 -1.10866 -1.28522 13.4057 9.3918 13.4057 -18.3723 GPRESSAVG: 5338000 5.91949 -1.21176 9.83075 -1.04 -0.954288 13.6656 8.89398 13.2336 -18.3895 TIMING: 5338000 CPU: 13901, 0.00255792/step Wall: 13901, 0.00255792/step, 3.3125 hours remaining, 211.351562 MB of memory in use. ENERGY: 5338000 586.5868 1814.4421 1739.1422 104.0669 -211991.9577 18004.2672 0.0000 0.0000 34354.7372 -155388.7154 297.9421 -189743.4526 -155291.6083 298.7207 -183.1628 -151.1782 562468.9680 -4.5301 -4.4748 PRESSURE: 5339000 -132.389 56.5335 -42.7837 56.5339 186.261 55.0683 -42.7843 55.0687 -338.835 GPRESSURE: 5339000 -81.7482 -15.7404 -13.6524 33.6055 253.528 -1.08054 -23.0971 69.0494 -344.462 PRESSAVG: 5339000 0.0802713 -0.272028 17.4684 -0.272055 0.0285935 25.5615 17.4685 25.5615 -1.74391 GPRESSAVG: 5339000 -0.0513449 -0.45816 17.2645 -0.569933 0.0275013 25.6568 17.462 25.3347 -1.67376 TIMING: 5339000 CPU: 13903.5, 0.00256225/step Wall: 13903.5, 0.00256225/step, 3.31741 hours remaining, 211.351562 MB of memory in use. ENERGY: 5339000 618.2188 1769.2858 1756.5272 108.9944 -212013.7236 18017.9858 0.0000 0.0000 34386.4177 -155356.2938 298.2168 -189742.7115 -155257.6356 299.4082 -94.9879 -57.5608 561908.8665 -0.5450 -0.5659 WRITING VELOCITIES TO RESTART FILE AT STEP 5340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5340000 234.751 42.4001 -41.6341 42.4011 -23.0992 110.347 -41.6334 110.348 -53.9502 GPRESSURE: 5340000 258.413 103.971 -22.6926 9.82677 8.45803 131.012 -27.6013 76.906 -18.8772 PRESSAVG: 5340000 38.0558 52.0351 -10.1586 52.0352 18.2096 -2.62098 -10.1587 -2.62101 -34.677 GPRESSAVG: 5340000 38.4924 52.1632 -10.0846 52.0791 18.0878 -2.91101 -10.2753 -2.79911 -35.1379 TIMING: 5340000 CPU: 13906.1, 0.0025619/step Wall: 13906.1, 0.0025619/step, 3.31623 hours remaining, 211.351562 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: 5340000 595.3658 1752.8684 1707.6296 95.7568 -212748.1634 18338.7327 0.0000 0.0000 34606.6862 -155651.1239 300.1271 -190257.8101 -155558.0589 298.8184 52.5671 82.6647 560581.6989 7.1961 7.1474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5340000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5340000 WRITING COORDINATES TO RESTART FILE AT STEP 5340000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 13910.2 LDB: ============== END OF LOAD BALANCING =============== 13910.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13910.2 LDB: ============= START OF LOAD BALANCING ============== 13910.4 LDB: Largest compute 5840 load 0.022811 is 19.1% of average load 0.119212 LDB: Average compute 0.001342 is 1.1% of average load 0.119212 LDB: TIME 13910.4 LOAD: AVG 0.119212 MAX 0.161766 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 13910.4 LOAD: AVG 0.119212 MAX 0.161766 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 13910.4 LOAD: AVG 0.119212 MAX 0.161766 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: ============== END OF LOAD BALANCING =============== 13910.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13910.4 PRESSURE: 5341000 -27.0901 26.7553 -94.3888 26.7549 -86.8217 -16.9333 -94.3892 -16.9337 -91.601 GPRESSURE: 5341000 16.1468 96.3433 -84.2902 19.543 -15.1079 10.4888 -39.4294 -8.52477 -105.82 PRESSAVG: 5341000 16.7932 -3.58499 -25.1772 -3.58498 2.54122 13.4727 -25.1772 13.4727 -16.1772 GPRESSAVG: 5341000 16.6329 -3.45841 -25.4605 -3.87273 2.33445 13.3281 -24.6508 13.5358 -15.8705 TIMING: 5341000 CPU: 13908.7, 0.0025999/step Wall: 13908.7, 0.0025999/step, 3.36471 hours remaining, 210.070312 MB of memory in use. ENERGY: 5341000 629.3064 1747.6343 1744.1603 112.5299 -212068.8224 18027.4684 0.0000 0.0000 34779.5901 -155028.1330 301.6266 -189807.7231 -154935.6540 299.7246 -68.5043 -34.9272 561823.7219 1.0524 1.0323 PRESSURE: 5342000 -140.806 -98.9021 174.475 -98.9016 -111.033 -52.0533 174.475 -52.0534 -57.9506 GPRESSURE: 5342000 -145.366 -149.154 137.098 -63.7283 -59.194 -75.441 157.117 -5.34907 -3.20868 PRESSAVG: 5342000 -17.6126 15.9383 -11.8497 15.9383 18.0916 6.83101 -11.8497 6.83101 -6.67616 GPRESSAVG: 5342000 -17.6806 15.8497 -12.0253 16.089 18.2918 7.03404 -11.4616 6.90642 -6.65019 TIMING: 5342000 CPU: 13911.3, 0.00256451/step Wall: 13911.3, 0.00256451/step, 3.3182 hours remaining, 210.273438 MB of memory in use. ENERGY: 5342000 608.7393 1815.7069 1725.2318 104.2015 -211958.0251 18260.6117 0.0000 0.0000 34445.3369 -154998.1969 298.7278 -189443.5338 -154914.1045 299.6408 -103.2631 -69.2563 564751.3812 -2.0657 -2.0130 PRESSURE: 5343000 -38.0117 -4.11997 -91.1163 -4.1192 -3.20908 -66.4623 -91.117 -66.4617 190.177 GPRESSURE: 5343000 -1.70029 52.7942 -111.633 3.84008 25.2432 -112.754 -102.51 -87.213 215.19 PRESSAVG: 5343000 -35.3789 -15.3828 -9.71014 -15.3828 -3.98283 -0.892491 -9.71018 -0.892483 20.5045 GPRESSAVG: 5343000 -35.0794 -15.7135 -9.21206 -15.5083 -4.119 -0.913115 -10.218 -0.620764 20.4335 TIMING: 5343000 CPU: 13913.8, 0.00256051/step Wall: 13913.8, 0.00256051/step, 3.31231 hours remaining, 210.273438 MB of memory in use. ENERGY: 5343000 586.3142 1816.7927 1745.1502 93.0622 -212180.4398 18422.9291 0.0000 0.0000 34619.5975 -154896.5939 300.2391 -189516.1914 -154797.6525 300.0431 49.6520 79.5777 563517.4890 -6.2858 -6.2550 PRESSURE: 5344000 68.519 -44.8676 135.732 -44.8671 199.069 107.226 135.733 107.226 317.915 GPRESSURE: 5344000 133.851 26.6459 162.904 -99.446 220.093 93.2116 38.3383 -1.58948 325.204 PRESSAVG: 5344000 -43.628 19.2513 16.4723 19.2514 2.77908 -4.69196 16.4723 -4.69201 27.5109 GPRESSAVG: 5344000 -43.9643 19.8703 16.6064 18.754 3.00321 -4.3711 16.8261 -4.87933 27.7707 TIMING: 5344000 CPU: 13916.4, 0.00255642/step Wall: 13916.4, 0.00255642/step, 3.30631 hours remaining, 210.273438 MB of memory in use. ENERGY: 5344000 580.4191 1735.7755 1716.8704 123.7345 -212115.9728 18505.8578 0.0000 0.0000 34400.8110 -155052.5043 298.3417 -189453.3153 -154958.1254 299.6635 195.1677 226.3829 561094.1370 -4.4460 -4.3968 LDB: ============= START OF LOAD BALANCING ============== 13920.4 LDB: ============== END OF LOAD BALANCING =============== 13920.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13920.4 LDB: ============= START OF LOAD BALANCING ============== 13920.7 LDB: Largest compute 5840 load 0.021510 is 18.0% of average load 0.119300 LDB: Average compute 0.001335 is 1.1% of average load 0.119300 LDB: TIME 13920.7 LOAD: AVG 0.1193 MAX 0.16178 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 13920.7 LOAD: AVG 0.1193 MAX 0.16178 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.859 MB LDB: TIME 13920.7 LOAD: AVG 0.1193 MAX 0.16178 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13920.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13920.7 PRESSURE: 5345000 -226.379 -134.389 -1.12315 -134.389 -57.0566 37.9258 -1.12275 37.9255 -289.843 GPRESSURE: 5345000 -214.26 -210.022 5.14829 -57.8582 -34.4516 50.0533 79.0603 70.2571 -220.781 PRESSAVG: 5345000 23.429 1.51696 7.80592 1.51698 14.4881 -0.247296 7.80591 -0.247273 -26.7453 GPRESSAVG: 5345000 23.6208 1.06288 7.51026 1.84567 14.2174 -0.0879207 7.83785 -0.096835 -27.0044 TIMING: 5345000 CPU: 13919, 0.00257372/step Wall: 13919, 0.00257372/step, 3.32797 hours remaining, 211.808594 MB of memory in use. ENERGY: 5345000 645.5030 1815.2013 1703.4685 105.0184 -212183.1797 17982.9129 0.0000 0.0000 34356.2776 -155574.7979 297.9555 -189931.0755 -155478.3914 299.6631 -191.0929 -156.4974 561160.0718 3.7239 3.6112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5345000 WRITING COORDINATES TO DCD FILE MD.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 273.822 95.8304 -15.8278 95.8302 82.9993 -15.7717 -15.8273 -15.7717 140.496 GPRESSURE: 5346000 292.296 148.835 -21.4758 88.7835 145.198 -32.7105 -88.4368 -26.2596 163.927 PRESSAVG: 5346000 -42.6034 9.34656 12.1973 9.34655 42.794 2.07376 12.1973 2.07377 5.03464 GPRESSAVG: 5346000 -42.1074 9.35824 12.7447 9.3851 42.7327 1.76746 12.045 2.0733 4.85211 TIMING: 5346000 CPU: 13921.5, 0.00257644/step Wall: 13921.5, 0.00257644/step, 3.33076 hours remaining, 212.007812 MB of memory in use. ENERGY: 5346000 593.5683 1766.5075 1724.8490 100.0075 -212810.2636 18738.7816 0.0000 0.0000 34337.3107 -155549.2390 297.7910 -189886.5497 -155453.8864 298.6001 165.7724 200.4739 562381.9966 1.7418 1.8258 PRESSURE: 5347000 -138.115 92.0344 -24.4611 92.0345 -34.9375 28.9003 -24.4619 28.9011 -68.8468 GPRESSURE: 5347000 -97.7895 113.799 -71.3836 80.6076 40.1154 -22.3447 -4.96056 82.0814 -89.3537 PRESSAVG: 5347000 -18.269 37.6468 -4.71611 37.6468 20.1701 9.86355 -4.71609 9.8636 1.82924 GPRESSAVG: 5347000 -18.3784 37.5751 -4.74577 37.8038 20.2007 9.47968 -4.48444 9.83558 2.14292 TIMING: 5347000 CPU: 13924.1, 0.00255921/step Wall: 13924.1, 0.00255921/step, 3.30778 hours remaining, 212.007812 MB of memory in use. ENERGY: 5347000 610.4848 1762.3296 1705.2953 96.4741 -212117.3715 18112.8971 0.0000 0.0000 34617.8887 -155212.0018 300.2243 -189829.8906 -155116.4066 299.3438 -80.6332 -49.0093 561727.9985 1.2434 1.3217 PRESSURE: 5348000 -128.263 -245.921 8.8989 -245.92 52.7707 -162.678 8.89869 -162.678 -39.0059 GPRESSURE: 5348000 -96.6381 -238.145 -2.88983 -178.998 64.1508 -204.927 173.974 -183.555 25.7015 PRESSAVG: 5348000 -18.1117 18.1116 0.154245 18.1116 42.632 8.62341 0.154261 8.62339 -9.01174 GPRESSAVG: 5348000 -17.894 18.0123 -0.602437 17.8071 42.6005 8.95718 0.176291 8.81672 -9.04964 TIMING: 5348000 CPU: 13926.7, 0.00255938/step Wall: 13926.7, 0.00255938/step, 3.30728 hours remaining, 212.007812 MB of memory in use. ENERGY: 5348000 598.3454 1701.1094 1722.7551 105.2531 -212105.2051 18258.6778 0.0000 0.0000 34549.7865 -155169.2778 299.6337 -189719.0643 -155075.6130 300.0179 -38.1661 -2.2619 562202.9049 5.1695 5.2190 LDB: ============= START OF LOAD BALANCING ============== 13930.7 LDB: ============== END OF LOAD BALANCING =============== 13930.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13930.7 LDB: ============= START OF LOAD BALANCING ============== 13930.9 LDB: Largest compute 5840 load 0.021771 is 18.3% of average load 0.119279 LDB: Average compute 0.001334 is 1.1% of average load 0.119279 LDB: TIME 13931 LOAD: AVG 0.119279 MAX 0.16354 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 13931 LOAD: AVG 0.119279 MAX 0.16354 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: TIME 13931 LOAD: AVG 0.119279 MAX 0.16354 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13931 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 PRESSURE: 5349000 -137.882 -36.2881 80.5146 -36.2877 -290.717 21.1372 80.5138 21.1356 34.9114 GPRESSURE: 5349000 -117.487 -111.715 3.64403 -37.2074 -250.722 77.5429 92.6034 -44.3567 71.9118 PRESSAVG: 5349000 -10.4234 9.44687 11.9436 9.44686 4.9819 4.70521 11.9437 4.70519 16.9605 GPRESSAVG: 5349000 -10.5665 10.2616 12.3366 9.79317 4.96439 5.10162 11.9059 4.87935 17.0785 TIMING: 5349000 CPU: 13929.2, 0.00256665/step Wall: 13929.2, 0.00256665/step, 3.31597 hours remaining, 210.785156 MB of memory in use. ENERGY: 5349000 663.1486 1761.7698 1719.9942 94.4569 -212119.1632 18112.7630 0.0000 0.0000 34296.6459 -155470.3849 297.4383 -189767.0307 -155380.0952 299.0532 -131.2291 -98.7658 561114.9353 3.8397 3.8255 WRITING COORDINATES TO DCD FILE MD.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: 5350000 74.8899 -117.368 -41.2207 -117.368 240.917 -104.111 -41.2209 -104.111 -105.695 GPRESSURE: 5350000 82.8822 -105.815 -56.7658 -83.3182 294.213 -74.1237 -60.9658 -110.482 -66.0476 PRESSAVG: 5350000 -12.8342 6.80056 -22.2098 6.80054 12.3106 -7.67197 -22.2098 -7.67198 19.4745 GPRESSAVG: 5350000 -12.5555 6.77899 -22.2862 6.35536 12.3344 -7.90458 -22.3177 -7.87534 19.3586 TIMING: 5350000 CPU: 13931.9, 0.00265702/step Wall: 13931.9, 0.00265702/step, 3.43198 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: 5350000 608.0940 1752.9919 1731.4601 102.5836 -212639.1055 18615.3042 0.0000 0.0000 34508.7555 -155319.9164 299.2778 -189828.6718 -155228.6112 299.0069 70.0375 103.6826 562301.8339 6.3170 6.3791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5350000 PRESSURE: 5351000 -18.8425 -40.3612 -106.572 -40.3613 -44.3756 -28.6362 -106.572 -28.638 -314.311 GPRESSURE: 5351000 68.495 -187.875 -86.3878 -2.2151 -56.7752 -68.6936 -47.4841 -34.3506 -285.617 PRESSAVG: 5351000 7.26445 1.58328 -10.4746 1.58328 2.18515 -10.3775 -10.4746 -10.3775 10.6703 GPRESSAVG: 5351000 7.48339 0.936641 -10.2153 1.85658 2.18757 -10.305 -10.5045 -10.6858 10.5658 TIMING: 5351000 CPU: 13934.4, 0.00256501/step Wall: 13934.4, 0.00256501/step, 3.31243 hours remaining, 210.785156 MB of memory in use. ENERGY: 5351000 626.4495 1817.0033 1703.9801 108.6797 -212087.0062 18068.6056 0.0000 0.0000 34588.0102 -155174.2778 299.9652 -189762.2880 -155087.7156 299.6068 -125.8432 -91.2991 561190.2689 6.7066 6.7456 PRESSURE: 5352000 -142.317 79.7456 70.5033 79.7456 74.0363 -12.7045 70.5034 -12.7031 224.309 GPRESSURE: 5352000 -78.3803 123.623 43.5636 20.2932 87.5111 2.73814 10.8211 -120.289 234.449 PRESSAVG: 5352000 8.21497 -6.95472 -18.2585 -6.95472 -23.2456 -18.081 -18.2585 -18.081 28.6219 GPRESSAVG: 5352000 8.12331 -6.3694 -18.5941 -6.92533 -23.3037 -18.1114 -17.889 -18.0469 28.9574 TIMING: 5352000 CPU: 13937, 0.00255206/step Wall: 13937, 0.00255206/step, 3.29499 hours remaining, 210.785156 MB of memory in use. ENERGY: 5352000 618.7860 1824.5880 1725.3697 111.9048 -212754.1637 18520.1731 0.0000 0.0000 34773.8792 -155179.4630 301.5771 -189953.3422 -155086.4072 299.4664 52.0094 81.1932 562459.3178 4.5304 4.5923 LDB: ============= START OF LOAD BALANCING ============== 13941 LDB: ============== END OF LOAD BALANCING =============== 13941 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13941 LDB: ============= START OF LOAD BALANCING ============== 13941.3 LDB: Largest compute 5840 load 0.019374 is 16.2% of average load 0.119343 LDB: Average compute 0.001331 is 1.1% of average load 0.119343 LDB: TIME 13941.3 LOAD: AVG 0.119343 MAX 0.166124 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 13941.3 LOAD: AVG 0.119343 MAX 0.166124 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: TIME 13941.3 LOAD: AVG 0.119343 MAX 0.166124 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: ============== END OF LOAD BALANCING =============== 13941.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13941.3 PRESSURE: 5353000 180.593 -125.139 -90.8305 -125.139 -112.175 -48.3043 -90.8314 -48.3053 -74.931 GPRESSURE: 5353000 180.59 -161.349 -85.9733 -39.7251 -87.3006 -36.7701 -22.2524 -142.318 3.04156 PRESSAVG: 5353000 14.1189 -11.5153 -19.346 -11.5153 -0.390739 -2.50439 -19.346 -2.50439 -20.8922 GPRESSAVG: 5353000 13.7972 -11.6982 -19.4412 -11.5926 -0.396721 -2.56253 -19.1176 -2.08322 -20.7013 TIMING: 5353000 CPU: 13939.6, 0.00257428/step Wall: 13939.6, 0.00257428/step, 3.32296 hours remaining, 210.070312 MB of memory in use. ENERGY: 5353000 568.2999 1813.1981 1721.9139 105.8594 -212169.2841 18178.3541 0.0000 0.0000 34446.0682 -155335.5905 298.7342 -189781.6588 -155235.9177 299.7919 -2.1708 32.1103 562486.1339 -2.3880 -2.4336 PRESSURE: 5354000 53.2357 108.501 -25.7469 108.501 -88.0052 10.0495 -25.7476 10.0494 252.825 GPRESSURE: 5354000 79.3199 24.2644 43.2865 141.594 -7.53896 57.5143 -82.0751 -51.8836 247.829 PRESSAVG: 5354000 -24.1835 -32.2557 14.6477 -32.2558 -26.5147 9.93888 14.6476 9.93892 64.4332 GPRESSAVG: 5354000 -23.9436 -32.274 14.8175 -32.3937 -26.5715 10.0524 14.3066 9.69586 64.3379 TIMING: 5354000 CPU: 13942.2, 0.00259826/step Wall: 13942.2, 0.00259826/step, 3.35321 hours remaining, 210.070312 MB of memory in use. ENERGY: 5354000 580.2110 1804.6011 1713.1538 107.6587 -212015.8646 18298.2814 0.0000 0.0000 34258.0398 -155253.9187 297.1035 -189511.9585 -155163.4363 299.6854 72.6851 106.5367 561744.8362 4.5783 4.6076 PRESSURE: 5355000 8.2646 -25.3568 -156.329 -25.3557 -115.473 18.6356 -156.327 18.636 -110.241 GPRESSURE: 5355000 -18.4233 -27.0907 -180.501 100.726 4.20805 -1.25445 -70.461 28.7625 -99.6244 PRESSAVG: 5355000 -18.8045 14.261 -1.28702 14.261 -0.987622 4.20975 -1.28702 4.20974 16.1969 GPRESSAVG: 5355000 -18.872 14.2887 -1.19866 14.5021 -0.991967 4.04615 -1.35592 4.4444 16.3335 TIMING: 5355000 CPU: 13944.7, 0.00257425/step Wall: 13944.7, 0.00257425/step, 3.32149 hours remaining, 210.070312 MB of memory in use. ENERGY: 5355000 601.1230 1789.7280 1753.8199 100.8164 -212516.2987 18166.6552 0.0000 0.0000 34787.4133 -155316.7428 301.6945 -190104.1561 -155226.7025 299.5278 -72.4832 -37.9465 561978.3120 -1.1984 -1.1768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5355000 WRITING COORDINATES TO DCD FILE MD.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 -18.2369 5.33332 126.232 5.33397 -105.558 284.211 126.233 284.211 81.7298 GPRESSURE: 5356000 56.5577 11.4231 109.647 53.3053 -72.5177 215.263 127.664 328.345 67.6247 PRESSAVG: 5356000 12.924 -0.986691 -29.8464 -0.986698 0.216628 2.15751 -29.8464 2.15753 -12.3329 GPRESSAVG: 5356000 12.8122 -1.09969 -29.8487 -0.907431 0.0934212 2.71952 -29.5632 2.06273 -12.317 TIMING: 5356000 CPU: 13947.3, 0.00259819/step Wall: 13947.3, 0.00259819/step, 3.35166 hours remaining, 210.070312 MB of memory in use. ENERGY: 5356000 588.9124 1784.3718 1743.0241 102.1422 -212195.2035 18012.0595 0.0000 0.0000 34706.7857 -155257.9078 300.9952 -189964.6934 -155164.2564 299.1383 -14.0217 17.2216 559524.1454 0.2692 0.1962 LDB: ============= START OF LOAD BALANCING ============== 13951.4 LDB: ============== END OF LOAD BALANCING =============== 13951.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13951.4 LDB: ============= START OF LOAD BALANCING ============== 13951.6 LDB: Largest compute 5840 load 0.023406 is 19.6% of average load 0.119297 LDB: Average compute 0.001339 is 1.1% of average load 0.119297 LDB: TIME 13951.6 LOAD: AVG 0.119297 MAX 0.162128 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 13951.6 LOAD: AVG 0.119297 MAX 0.162128 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 13951.6 LOAD: AVG 0.119297 MAX 0.162128 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 13951.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13951.6 PRESSURE: 5357000 -345.235 -53.9396 -88.2701 -53.9395 -94.6859 -13.4993 -88.2706 -13.5008 -166.294 GPRESSURE: 5357000 -304.63 -97.368 -123.196 -46.3642 -30.4416 64.8876 -56.4981 -62.9495 -168.584 PRESSAVG: 5357000 8.18346 25.776 16.2209 25.776 -13.3991 11.9013 16.2209 11.9012 0.972122 GPRESSAVG: 5357000 8.2868 26.2044 16.2472 25.5595 -13.4231 11.4261 15.8818 11.6551 0.758256 TIMING: 5357000 CPU: 13949.9, 0.0025785/step Wall: 13949.9, 0.0025785/step, 3.32555 hours remaining, 211.816406 MB of memory in use. ENERGY: 5357000 572.9871 1777.2637 1751.2005 114.1963 -211890.1757 17917.7921 0.0000 0.0000 34220.8019 -155535.9341 296.7805 -189756.7360 -155441.9368 298.8670 -202.0717 -167.8853 561583.3803 -1.4145 -1.4593 PRESSURE: 5358000 152.827 7.34772 41.8737 7.34765 201.183 -8.91232 41.873 -8.91144 156.661 GPRESSURE: 5358000 230.331 71.2513 -23.4752 16.604 202.676 33.0542 25.5233 -45.5406 176.911 PRESSAVG: 5358000 -10.1636 24.8716 4.9822 24.8716 10.458 -0.498387 4.98223 -0.498399 27.5587 GPRESSAVG: 5358000 -10.1333 24.9474 4.73368 24.79 10.3525 0.202905 5.16669 -0.657872 27.6884 TIMING: 5358000 CPU: 13952.5, 0.0025619/step Wall: 13952.5, 0.0025619/step, 3.30343 hours remaining, 211.886719 MB of memory in use. ENERGY: 5358000 574.2874 1792.8265 1733.3624 92.3589 -212347.2978 18414.8916 0.0000 0.0000 34340.1253 -155399.4456 297.8154 -189739.5709 -155300.0519 298.9536 170.2237 203.3059 560338.1872 9.2844 9.3025 PRESSURE: 5359000 -161.309 -101.511 -95.276 -101.512 -212.407 164.197 -95.2763 164.197 -18.1548 GPRESSURE: 5359000 -157.017 -50.5704 -44.4932 -98.9558 -160.11 162.861 -74.5304 122.324 25.2765 PRESSAVG: 5359000 -4.93017 -18.6496 19.3592 -18.6497 -16.9876 -43.935 19.3592 -43.935 7.00157 GPRESSAVG: 5359000 -4.98704 -18.8004 19.5608 -18.4978 -16.9387 -44.5258 18.9912 -43.6003 6.98924 TIMING: 5359000 CPU: 13955, 0.00255959/step Wall: 13955, 0.00255959/step, 3.29974 hours remaining, 211.886719 MB of memory in use. ENERGY: 5359000 577.3477 1737.2649 1727.8299 105.0579 -212468.8645 18133.8283 0.0000 0.0000 34559.3187 -155628.2172 299.7163 -190187.5359 -155530.3364 298.9925 -130.6239 -97.2835 562336.5075 -4.9721 -4.9788 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5360000 WRITING COORDINATES TO RESTART FILE AT STEP 5360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5360000 66.4022 128.494 9.31742 128.493 54.3316 56.7672 9.31732 56.7675 -145.322 GPRESSURE: 5360000 94.7867 133.851 10.8945 96.4363 31.9404 7.75522 -29.6114 63.7839 -61.012 PRESSAVG: 5360000 17.3757 -2.52544 17.8035 -2.52542 -2.20813 -32.037 17.8035 -32.0371 -12.7953 GPRESSAVG: 5360000 17.2354 -2.68025 18.1202 -2.38843 -2.30501 -31.5921 17.8477 -32.4176 -12.6654 TIMING: 5360000 CPU: 13957.6, 0.00257156/step Wall: 13957.6, 0.00257156/step, 3.31446 hours remaining, 211.886719 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: 5360000 604.1578 1787.5028 1749.9526 102.2776 -212226.1316 18184.6553 0.0000 0.0000 34528.8566 -155268.7289 299.4522 -189797.5855 -155173.6667 299.3613 -8.1959 21.9050 560557.1479 0.7908 0.7550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5360000 LDB: ============= START OF LOAD BALANCING ============== 13961.7 LDB: ============== END OF LOAD BALANCING =============== 13961.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13961.7 LDB: ============= START OF LOAD BALANCING ============== 13961.9 LDB: Largest compute 5840 load 0.021749 is 18.2% of average load 0.119314 LDB: Average compute 0.001330 is 1.1% of average load 0.119314 LDB: TIME 13961.9 LOAD: AVG 0.119314 MAX 0.162839 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 13961.9 LOAD: AVG 0.119314 MAX 0.162839 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: TIME 13961.9 LOAD: AVG 0.119314 MAX 0.162839 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13961.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13961.9 PRESSURE: 5361000 -115.645 -142.358 208.79 -142.358 -124.894 14.9755 208.791 14.9759 -169.069 GPRESSURE: 5361000 -51.1248 -109.638 143.241 -158.342 -98.9633 89.7743 183.926 -35.4535 -154.899 PRESSAVG: 5361000 -14.4081 19.1767 -14.9297 19.1767 23.8338 -5.07486 -14.9298 -5.07485 -1.81429 GPRESSAVG: 5361000 -14.4465 19.1245 -15.2308 19.2366 23.7732 -5.29997 -15.113 -4.86821 -1.95141 TIMING: 5361000 CPU: 13960.2, 0.00257693/step Wall: 13960.2, 0.00257693/step, 3.32066 hours remaining, 212.324219 MB of memory in use. ENERGY: 5361000 626.3390 1837.4940 1745.6893 97.2110 -212212.4421 18210.3927 0.0000 0.0000 34696.4110 -154998.9051 300.9053 -189695.3161 -154899.8401 300.3881 -136.5360 -101.6624 561979.9444 2.5371 2.4584 PRESSURE: 5362000 -110.649 -23.2854 104.88 -23.2859 -86.428 -91.3632 104.881 -91.3617 113.319 GPRESSURE: 5362000 -114.051 14.178 12.1903 -3.74733 -21.6938 -63.5161 157.251 -57.5157 160.982 PRESSAVG: 5362000 -5.44704 28.2432 -6.65278 28.2432 3.38299 -12.9678 -6.65277 -12.9678 -11.4357 GPRESSAVG: 5362000 -5.56606 28.1559 -6.73048 27.9595 3.17095 -12.5199 -6.34466 -13.0288 -11.2188 TIMING: 5362000 CPU: 13962.7, 0.00255494/step Wall: 13962.7, 0.00255494/step, 3.29161 hours remaining, 212.394531 MB of memory in use. ENERGY: 5362000 602.8757 1771.9698 1725.3373 103.5867 -212301.1026 18295.8602 0.0000 0.0000 34699.3095 -155102.1633 300.9304 -189801.4729 -155011.5060 299.5551 -27.9191 8.4126 562285.4684 -4.4999 -4.5380 PRESSURE: 5363000 -90.6098 -23.9486 29.7155 -23.9482 -13.0718 -43.0414 29.7156 -43.0395 -124.652 GPRESSURE: 5363000 -49.3461 -10.4049 57.5558 -61.0069 -47.0439 46.4757 -23.069 -68.7733 -28.6617 PRESSAVG: 5363000 -23.4367 23.0708 10.1529 23.0708 39.664 20.0715 10.1528 20.0715 -15.9639 GPRESSAVG: 5363000 -23.4005 23.3904 9.80475 23.083 39.721 19.4155 10.3794 20.2486 -15.9198 TIMING: 5363000 CPU: 13965.3, 0.00256781/step Wall: 13965.3, 0.00256781/step, 3.30748 hours remaining, 212.394531 MB of memory in use. ENERGY: 5363000 587.8909 1697.3608 1706.4016 101.7275 -212094.7060 18068.0977 0.0000 0.0000 34420.4777 -155512.7497 298.5122 -189933.2274 -155421.2510 299.4404 -76.1112 -41.6839 560468.9205 0.0878 0.1335 PRESSURE: 5364000 -88.028 151.027 62.1116 151.027 68.5533 -47.7985 62.1119 -47.7974 -24.9907 GPRESSURE: 5364000 -69.0701 180.755 14.319 141.427 70.7494 -26.3305 61.0952 -11.4843 41.0865 PRESSAVG: 5364000 17.1306 -11.9057 9.19985 -11.9058 -14.7365 -19.2019 9.19984 -19.2019 6.97548 GPRESSAVG: 5364000 17.3146 -11.6129 9.46111 -12.0235 -14.5942 -18.6664 8.69422 -19.3838 6.76958 TIMING: 5364000 CPU: 13967.9, 0.00255857/step Wall: 13967.9, 0.00255857/step, 3.29487 hours remaining, 212.394531 MB of memory in use. ENERGY: 5364000 583.8324 1820.3470 1720.3739 94.0780 -212111.6447 18287.0864 0.0000 0.0000 34500.0932 -155105.8337 299.2027 -189605.9270 -155013.8630 299.3029 -14.8218 14.2553 562197.2114 3.1232 3.1633 LDB: ============= START OF LOAD BALANCING ============== 13971.9 LDB: ============== END OF LOAD BALANCING =============== 13971.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13971.9 LDB: ============= START OF LOAD BALANCING ============== 13972.2 LDB: Largest compute 5840 load 0.019456 is 16.3% of average load 0.119336 LDB: Average compute 0.001333 is 1.1% of average load 0.119336 LDB: TIME 13972.2 LOAD: AVG 0.119336 MAX 0.16258 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 13972.2 LOAD: AVG 0.119336 MAX 0.16258 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: TIME 13972.2 LOAD: AVG 0.119336 MAX 0.16258 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13972.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13972.2 PRESSURE: 5365000 -32.6124 -69.5332 -155.173 -69.5336 -47.5387 -9.86041 -155.173 -9.86149 -173.034 GPRESSURE: 5365000 -3.76934 -37.1418 -97.3326 -80.9966 -44.0644 -2.51244 -192.201 -83.7566 -106.038 PRESSAVG: 5365000 -4.37622 7.92899 1.19574 7.92897 0.15249 5.62647 1.19576 5.62647 2.12705 GPRESSAVG: 5365000 -4.36943 7.65713 1.50466 7.77362 0.204194 5.67157 1.32198 5.50768 2.16132 TIMING: 5365000 CPU: 13970.4, 0.00257213/step Wall: 13970.4, 0.00257213/step, 3.31161 hours remaining, 210.785156 MB of memory in use. ENERGY: 5365000 572.5847 1744.6842 1749.7145 91.8864 -212143.8695 18231.1919 0.0000 0.0000 34520.5809 -155233.2269 299.3804 -189753.8078 -155139.4298 299.9178 -84.3951 -51.2906 562998.0849 -0.6989 -0.6680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5365000 WRITING COORDINATES TO DCD FILE MD.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 -137.282 22.0174 -65.4554 22.0178 -175.36 -81.2585 -65.4564 -81.2571 -272.792 GPRESSURE: 5366000 -131.794 77.4718 -58.4981 9.00951 -93.3184 -85.0333 -142.872 -59.2752 -265.903 PRESSAVG: 5366000 22.9555 -22.1214 -27.6366 -22.1215 -14.7743 -0.00258423 -27.6366 -0.00265162 4.19825 GPRESSAVG: 5366000 22.9022 -22.0856 -28.1756 -22.26 -14.8493 0.13775 -27.5568 -0.22814 4.27981 TIMING: 5366000 CPU: 13973.2, 0.00273062/step Wall: 13973.2, 0.00273062/step, 3.51492 hours remaining, 210.785156 MB of memory in use. ENERGY: 5366000 623.1934 1809.4727 1744.2149 97.4553 -212109.8716 17890.0656 0.0000 0.0000 34438.8235 -155506.6463 298.6713 -189945.4697 -155414.0836 299.0255 -195.1447 -163.6718 560875.6135 4.1265 4.1109 PRESSURE: 5367000 -79.5448 117.683 -213.679 117.682 -107.929 43.5245 -213.679 43.5252 -258.065 GPRESSURE: 5367000 -40.8221 63.3658 -172.717 137.767 -115.942 1.77565 -219.188 -17.6627 -180.916 PRESSAVG: 5367000 -14.5355 -0.309778 0.697544 -0.309759 -3.80998 -2.29751 0.697538 -2.29754 9.27281 GPRESSAVG: 5367000 -14.3043 -0.714284 1.15719 -0.043404 -3.82592 -2.71649 0.87796 -2.29916 9.37018 TIMING: 5367000 CPU: 13975.7, 0.0025538/step Wall: 13975.7, 0.0025538/step, 3.28659 hours remaining, 210.785156 MB of memory in use. ENERGY: 5367000 611.9715 1752.7624 1743.0731 100.6048 -212400.7459 18124.1465 0.0000 0.0000 34577.7429 -155490.4447 299.8761 -190068.1877 -155399.7415 298.9174 -148.5128 -112.5598 560723.0121 -3.0242 -2.9200 PRESSURE: 5368000 -55.846 35.5162 84.2388 35.5148 -412.294 84.4475 84.2394 84.4466 -294.906 GPRESSURE: 5368000 -51.2233 38.2575 51.2132 0.321257 -341.5 137.769 81.494 64.6943 -275.809 PRESSAVG: 5368000 19.3296 -24.4058 16.1092 -24.4058 -2.78912 -12.1788 16.1092 -12.1788 -30.7947 GPRESSAVG: 5368000 19.2146 -24.2062 15.9431 -24.7235 -2.7714 -11.816 15.8221 -12.5517 -30.9789 TIMING: 5368000 CPU: 13978.3, 0.00255474/step Wall: 13978.3, 0.00255474/step, 3.2871 hours remaining, 210.785156 MB of memory in use. ENERGY: 5368000 618.5997 1767.5569 1754.7590 93.8221 -211877.2491 17847.8261 0.0000 0.0000 34586.7694 -155207.9160 299.9544 -189794.6854 -155114.5469 299.4246 -254.3486 -222.8441 562198.0784 -4.7514 -4.8453 LDB: ============= START OF LOAD BALANCING ============== 13982.3 LDB: ============== END OF LOAD BALANCING =============== 13982.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13982.3 LDB: ============= START OF LOAD BALANCING ============== 13982.6 LDB: Largest compute 5840 load 0.018997 is 15.9% of average load 0.119367 LDB: Average compute 0.001334 is 1.1% of average load 0.119367 LDB: TIME 13982.6 LOAD: AVG 0.119367 MAX 0.159781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 13982.6 LOAD: AVG 0.119367 MAX 0.159781 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 13982.6 LOAD: AVG 0.119367 MAX 0.159781 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13982.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13982.6 PRESSURE: 5369000 57.1374 -24.4322 -12.356 -24.432 204.352 -7.24333 -12.355 -7.24265 -109.343 GPRESSURE: 5369000 76.3947 -106.986 35.7277 -0.893899 240.109 69.3264 -64.1913 -92.4982 -64.8715 PRESSAVG: 5369000 9.14284 -16.1296 9.81183 -16.1295 -11.6014 25.4922 9.81183 25.4923 18.3228 GPRESSAVG: 5369000 9.06488 -16.013 10.0927 -16.0106 -11.4906 25.2726 9.87496 25.9674 18.2252 TIMING: 5369000 CPU: 13980.9, 0.00256669/step Wall: 13980.9, 0.00256669/step, 3.30176 hours remaining, 211.554688 MB of memory in use. ENERGY: 5369000 599.2993 1799.7437 1764.1738 116.0389 -212170.8852 18297.5760 0.0000 0.0000 34553.4437 -155040.6099 299.6654 -189594.0536 -154950.9180 299.8733 50.7155 83.8775 562820.3394 5.2881 5.2665 PRESSURE: 5370000 -388.274 41.9868 -81.8917 41.9866 -294.318 33.8038 -81.8917 33.8034 45.6396 GPRESSURE: 5370000 -386.089 -4.03975 -15.9526 29.0101 -226.036 -17.5702 -89.3498 64.497 78.4756 PRESSAVG: 5370000 -42.781 44.2651 -62.2715 44.2652 19.97 7.5931 -62.2714 7.59315 29.4879 GPRESSAVG: 5370000 -42.5918 44.1239 -62.0741 44.4038 19.6365 7.44784 -62.1905 7.68937 29.6191 TIMING: 5370000 CPU: 13983.4, 0.00255943/step Wall: 13983.4, 0.00255943/step, 3.29171 hours remaining, 211.625000 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: 5370000 598.8994 1739.7405 1745.6845 101.0753 -211769.4752 17931.7385 0.0000 0.0000 34567.0835 -155085.2536 299.7837 -189652.3370 -154989.2793 299.5862 -212.3175 -177.8832 563439.0958 2.2256 2.2213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5370000 WRITING COORDINATES TO DCD FILE MD.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 207.016 63.0676 -82.6715 63.0683 -64.7823 79.0795 -82.6716 79.0802 -41.0282 GPRESSURE: 5371000 217.696 83.5599 -104.397 56.1328 9.91152 62.3518 -83.2653 -24.6712 -23.8976 PRESSAVG: 5371000 31.1825 3.33335 13.9158 3.33339 -22.3887 -9.99047 13.9158 -9.99045 -4.49159 GPRESSAVG: 5371000 30.966 3.57312 13.693 3.48608 -22.4745 -9.71409 14.0816 -9.93978 -4.34559 TIMING: 5371000 CPU: 13986, 0.00259208/step Wall: 13986, 0.00259208/step, 3.33298 hours remaining, 211.750000 MB of memory in use. ENERGY: 5371000 632.0443 1748.9462 1748.9061 101.7487 -212529.0123 18439.1213 0.0000 0.0000 34239.8116 -155618.4341 296.9454 -189858.2457 -155526.1216 299.1536 33.7352 67.9032 561127.6139 1.4341 1.3820 PRESSURE: 5372000 -43.8489 88.7457 104.479 88.7454 -156.993 94.9169 104.479 94.9157 14.8075 GPRESSURE: 5372000 -11.6194 110.368 107.545 101.763 -77.2568 150.142 25.8577 44.9827 -2.17877 PRESSAVG: 5372000 -30.5482 6.40913 -25.4251 6.40912 18.5371 7.88046 -25.4251 7.88051 24.8569 GPRESSAVG: 5372000 -30.4204 6.41652 -25.2038 6.19367 18.7722 8.03509 -25.6551 8.19163 24.4588 TIMING: 5372000 CPU: 13988.6, 0.00255934/step Wall: 13988.6, 0.00255934/step, 3.29018 hours remaining, 211.750000 MB of memory in use. ENERGY: 5372000 619.5735 1786.2199 1731.1345 96.7145 -212007.4434 18221.9519 0.0000 0.0000 34438.4998 -155113.3493 298.6685 -189551.8491 -155024.2906 299.3127 -62.0115 -30.3517 561993.4500 4.2819 4.2702 LDB: ============= START OF LOAD BALANCING ============== 13992.6 LDB: ============== END OF LOAD BALANCING =============== 13992.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13992.6 LDB: ============= START OF LOAD BALANCING ============== 13992.9 LDB: Largest compute 5839 load 0.017511 is 14.7% of average load 0.119311 LDB: Average compute 0.001334 is 1.1% of average load 0.119311 LDB: TIME 13992.9 LOAD: AVG 0.119311 MAX 0.162508 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.102 MB LDB: TIME 13992.9 LOAD: AVG 0.119311 MAX 0.162508 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.172 MB LDB: TIME 13992.9 LOAD: AVG 0.119311 MAX 0.162508 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.172 MB LDB: ============== END OF LOAD BALANCING =============== 13992.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13992.9 PRESSURE: 5373000 -105.493 -135.917 54.06 -135.915 -249.112 25.0319 54.0601 25.0318 83.8824 GPRESSURE: 5373000 -129.001 -88.8218 58.5041 -89.7429 -211.485 14.5083 118.416 11.4328 166.523 PRESSAVG: 5373000 3.58368 6.37676 1.30684 6.37678 -18.5454 -7.98097 1.30687 -7.98099 12.2561 GPRESSAVG: 5373000 3.19191 6.35235 0.774551 6.50827 -18.6566 -7.78664 1.65707 -8.28354 12.69 TIMING: 5373000 CPU: 13991.1, 0.0025739/step Wall: 13991.1, 0.0025739/step, 3.30818 hours remaining, 211.925781 MB of memory in use. ENERGY: 5373000 583.7137 1781.2431 1735.1885 106.7555 -212043.6655 18109.1426 0.0000 0.0000 34275.9606 -155451.6615 297.2589 -189727.6221 -155353.5701 299.3823 -90.2410 -57.9879 562659.0589 -0.9019 -0.9249 PRESSURE: 5374000 124.079 -43.9001 -55.9416 -43.9006 -119.828 59.8752 -55.9407 59.8744 21.2218 GPRESSURE: 5374000 137.407 20.6912 -26.1525 -40.5863 -69.4016 96.392 -64.7493 19.835 54.6424 PRESSAVG: 5374000 20.5014 44.7736 -0.0466995 44.7736 -3.0005 -1.74649 -0.0467288 -1.74651 -11.9941 GPRESSAVG: 5374000 20.7013 44.6449 0.0293737 44.5073 -3.10479 -1.90042 -0.0278274 -1.79663 -12.0857 TIMING: 5374000 CPU: 13993.7, 0.00257075/step Wall: 13993.7, 0.00257075/step, 3.30341 hours remaining, 211.925781 MB of memory in use. ENERGY: 5374000 593.1853 1836.0751 1741.1818 104.8357 -212336.8220 18270.1707 0.0000 0.0000 34573.7576 -155217.6158 299.8416 -189791.3734 -155126.0617 299.1477 8.4909 40.8826 561249.9897 1.8356 1.8369 PRESSURE: 5375000 -22.753 -38.6618 21.3867 -38.6616 207.75 -8.72909 21.3857 -8.72858 43.7589 GPRESSURE: 5375000 70.3566 -75.8491 -17.1558 48.0221 204.853 -17.4421 91.7063 -16.1524 61.0441 PRESSAVG: 5375000 23.2779 6.37951 -32.3997 6.37955 -0.307673 17.8415 -32.3997 17.8414 -6.73326 GPRESSAVG: 5375000 23.3196 6.43358 -32.515 6.82742 -0.52634 17.8925 -32.2631 18.0906 -6.64049 TIMING: 5375000 CPU: 13996.3, 0.00255645/step Wall: 13996.3, 0.00255645/step, 3.28433 hours remaining, 211.925781 MB of memory in use. ENERGY: 5375000 608.1517 1781.3907 1749.5202 95.5082 -212408.8577 18319.2784 0.0000 0.0000 34534.1472 -155320.8614 299.4980 -189855.0085 -155232.2763 299.5803 76.2521 112.0844 561138.2729 5.4123 5.3842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5375000 WRITING COORDINATES TO DCD FILE MD.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 146.586 46.6009 6.86102 46.5999 101.57 -166.611 6.86086 -166.61 23.4651 GPRESSURE: 5376000 201.611 101.593 -65.5528 9.66017 122.223 -178.181 47.3829 -168.805 58.9842 PRESSAVG: 5376000 -1.48199 10.2438 -6.35708 10.2438 4.63003 -31.7975 -6.35706 -31.7975 -0.0376503 GPRESSAVG: 5376000 -1.29556 9.91419 -5.88414 10.0048 4.54458 -31.3268 -6.84186 -31.9652 0.0469591 TIMING: 5376000 CPU: 13998.8, 0.00257992/step Wall: 13998.8, 0.00257992/step, 3.31376 hours remaining, 211.925781 MB of memory in use. ENERGY: 5376000 605.1701 1766.5246 1763.4626 93.5233 -212752.1319 18343.9192 0.0000 0.0000 34502.8984 -155676.6337 299.2270 -190179.5320 -155582.9453 299.2697 90.5405 127.6061 560184.7883 1.0368 1.0987 LDB: ============= START OF LOAD BALANCING ============== 14002.9 LDB: ============== END OF LOAD BALANCING =============== 14002.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14002.9 LDB: ============= START OF LOAD BALANCING ============== 14003.1 LDB: Largest compute 5842 load 0.017325 is 14.5% of average load 0.119383 LDB: Average compute 0.001334 is 1.1% of average load 0.119383 LDB: TIME 14003.1 LOAD: AVG 0.119383 MAX 0.161673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.672 MB LDB: TIME 14003.1 LOAD: AVG 0.119383 MAX 0.161673 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.742 MB LDB: TIME 14003.1 LOAD: AVG 0.119383 MAX 0.161673 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.742 MB LDB: ============== END OF LOAD BALANCING =============== 14003.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14003.1 PRESSURE: 5377000 -242.787 120.198 76.9551 120.198 -83.8822 -83.6206 76.9564 -83.621 -100.545 GPRESSURE: 5377000 -266.298 21.3903 47.096 145.583 -75.6377 11.9695 137.524 -73.7041 3.873 PRESSAVG: 5377000 -24.3394 -45.6084 24.555 -45.6084 2.13789 1.15839 24.555 1.15844 21.5193 GPRESSAVG: 5377000 -24.5576 -45.4744 23.9327 -45.7833 2.20419 0.717456 24.8668 1.09501 21.7797 TIMING: 5377000 CPU: 14001.4, 0.00257464/step Wall: 14001.4, 0.00257464/step, 3.30627 hours remaining, 212.066406 MB of memory in use. ENERGY: 5377000 587.7465 1732.9464 1734.9131 108.3233 -211655.5677 17891.5682 0.0000 0.0000 34270.0121 -155330.0581 297.2073 -189600.0702 -155236.5411 298.9044 -142.4046 -112.6875 561701.2077 -0.2274 -0.1913 PRESSURE: 5378000 -128.511 -106.17 -78.9941 -106.17 -16.363 17.4862 -78.9938 17.4888 -48.4433 GPRESSURE: 5378000 -64.1764 -61.8792 9.33473 -158.124 33.4895 18.8337 -187.327 -57.953 -69.5644 PRESSAVG: 5378000 -0.447666 34.5922 -3.96586 34.5922 -36.3589 -11.2256 -3.9658 -11.2257 24.9249 GPRESSAVG: 5378000 -0.384593 34.8777 -3.1777 34.6484 -36.2417 -11.2334 -4.76989 -11.1265 24.8775 TIMING: 5378000 CPU: 14004, 0.00255663/step Wall: 14004, 0.00255663/step, 3.28243 hours remaining, 212.136719 MB of memory in use. ENERGY: 5378000 606.2010 1790.8490 1725.8899 98.3867 -212556.7033 18249.8979 0.0000 0.0000 34670.7085 -155414.7703 300.6824 -190085.4788 -155320.6479 299.2150 -64.4390 -33.4171 561116.3264 -3.9606 -3.9163 PRESSURE: 5379000 -60.0214 51.1592 82.3878 51.1582 -103.878 -33.5774 82.3875 -33.5781 226.863 GPRESSURE: 5379000 -50.9563 97.105 33.6344 8.60934 -12.6649 -8.09386 65.2221 -27.9967 219.319 PRESSAVG: 5379000 -8.23442 35.9859 6.50095 35.9859 19.5032 -16.5873 6.50094 -16.5873 -4.9942 GPRESSAVG: 5379000 -8.16183 35.5885 6.57221 36.3099 19.447 -16.2948 6.98383 -16.9412 -4.97949 TIMING: 5379000 CPU: 14006.5, 0.00256296/step Wall: 14006.5, 0.00256296/step, 3.28985 hours remaining, 212.136719 MB of memory in use. ENERGY: 5379000 591.1904 1781.3626 1727.8992 96.6837 -212326.5806 18466.6772 0.0000 0.0000 34379.8890 -155282.8785 298.1602 -189662.7675 -155182.0007 298.8036 20.9876 51.8994 561579.3465 2.0915 2.1019 PRESSURE: 5380000 -45.0981 2.70813 5.08611 2.70854 -15.5925 -123.734 5.08612 -123.735 -156.573 GPRESSURE: 5380000 -57.4564 -55.7706 44.4802 40.0328 10.4561 -126.008 -48.9363 -239.262 -83.5587 PRESSAVG: 5380000 -6.25426 4.95266 57.8916 4.95266 22.9872 -2.51308 57.8916 -2.51311 3.30588 GPRESSAVG: 5380000 -6.07464 4.84275 57.5235 4.78974 23.166 -2.87693 57.935 -2.3132 3.06785 TIMING: 5380000 CPU: 14009.1, 0.00256075/step Wall: 14009.1, 0.00256075/step, 3.28629 hours remaining, 212.136719 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: 5380000 626.9832 1758.5058 1739.4001 100.9725 -212227.4590 18161.4899 0.0000 0.0000 34469.6541 -155370.4534 298.9387 -189840.1075 -155281.5636 299.3386 -72.4214 -43.5196 562250.9215 6.6796 6.7197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5380000 WRITING COORDINATES TO DCD FILE MD.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 ============== 14013.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14013.2 LDB: =============== DONE WITH MIGRATION ================ 14013.2 LDB: ============= START OF LOAD BALANCING ============== 14013.5 LDB: Largest compute 5842 load 0.017142 is 14.4% of average load 0.119293 LDB: Average compute 0.001332 is 1.1% of average load 0.119293 LDB: TIME 14013.5 LOAD: AVG 0.119293 MAX 0.161441 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 14013.5 LOAD: AVG 0.119293 MAX 0.161441 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: TIME 14013.5 LOAD: AVG 0.119293 MAX 0.161441 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: ============== END OF LOAD BALANCING =============== 14013.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14013.5 PRESSURE: 5381000 -309.985 108.001 -134.107 108.001 -116.325 120.477 -134.107 120.476 -131.948 GPRESSURE: 5381000 -282.237 -25.8142 -125.143 118.174 -67.6975 157.283 -52.0765 95.734 -118.381 PRESSAVG: 5381000 -14.3877 -7.30827 25.3143 -7.30824 7.51785 43.5432 25.3144 43.5432 2.85487 GPRESSAVG: 5381000 -14.2004 -7.68335 25.2242 -6.59539 7.47511 43.9552 25.3023 43.4533 3.15821 TIMING: 5381000 CPU: 14011.7, 0.00263929/step Wall: 14011.7, 0.00263929/step, 3.38635 hours remaining, 211.554688 MB of memory in use. ENERGY: 5381000 621.3773 1828.2498 1729.2102 96.3134 -212242.0654 18017.4136 0.0000 0.0000 34556.3716 -155393.1295 299.6908 -189949.5011 -155301.9789 299.0252 -186.0863 -156.1051 562056.7937 -1.3383 -1.1890 PRESSURE: 5382000 5.32316 30.5886 -17.1448 30.5894 77.0715 9.72872 -17.1459 9.72842 -36.3686 GPRESSURE: 5382000 50.4826 -6.54269 79.686 61.3272 127.716 76.3471 -104.81 -13.9121 -30.8835 PRESSAVG: 5382000 -10.1951 10.6333 -36.4021 10.6332 -5.82591 -5.46198 -36.4021 -5.46199 15.5166 GPRESSAVG: 5382000 -10.3027 11.2302 -36.0741 10.1852 -5.45498 -5.31726 -36.1294 -5.57226 15.4176 TIMING: 5382000 CPU: 14014.3, 0.00255509/step Wall: 14014.3, 0.00255509/step, 3.27761 hours remaining, 211.753906 MB of memory in use. ENERGY: 5382000 590.9075 1806.2485 1744.5163 93.1875 -212423.6269 18287.1381 0.0000 0.0000 34431.8366 -155469.7924 298.6107 -189901.6290 -155375.8591 299.2709 15.3420 49.1051 562036.0015 -0.1682 -0.1134 PRESSURE: 5383000 127.167 -110.133 -72.755 -110.133 -142.768 72.7257 -72.7566 72.7268 110.556 GPRESSURE: 5383000 141.073 -160.863 -46.4572 -76.5218 -92.9587 91.3244 -68.4516 50.9159 154.386 PRESSAVG: 5383000 5.36952 -30.6647 -17.9813 -30.6647 -4.84447 -33.4985 -17.9814 -33.4985 2.80253 GPRESSAVG: 5383000 5.60133 -30.9822 -18.3764 -30.638 -4.89953 -33.9561 -17.9926 -33.148 2.90361 TIMING: 5383000 CPU: 14016.8, 0.00255667/step Wall: 14016.8, 0.00255667/step, 3.27893 hours remaining, 211.753906 MB of memory in use. ENERGY: 5383000 634.6633 1731.6444 1750.2442 90.9014 -212558.6640 18478.3189 0.0000 0.0000 34591.4968 -155281.3949 299.9954 -189872.8917 -155186.1496 299.2876 31.6518 67.5001 560058.8890 1.1092 1.2018 PRESSURE: 5384000 201.898 -18.4522 150.179 -18.4532 134.563 47.6944 150.18 47.694 -89.6795 GPRESSURE: 5384000 233.402 90.2273 135.7 -58.3035 236.068 57.9766 157.245 25.4229 -126.78 PRESSAVG: 5384000 9.27192 -2.54875 -11.4835 -2.54876 -5.50132 -12.5414 -11.4834 -12.5414 -0.103626 GPRESSAVG: 5384000 9.08129 -1.76513 -11.4138 -3.04717 -5.69991 -12.1134 -11.4955 -12.7421 0.0332506 TIMING: 5384000 CPU: 14019.4, 0.0025635/step Wall: 14019.4, 0.0025635/step, 3.28698 hours remaining, 211.753906 MB of memory in use. ENERGY: 5384000 606.5130 1787.2883 1740.3554 101.6570 -212460.6878 18411.1946 0.0000 0.0000 34722.9859 -155090.6937 301.1357 -189813.6795 -154988.0407 299.1677 82.2603 114.2298 561783.6148 1.2223 1.1382 LDB: ============= START OF LOAD BALANCING ============== 14023.4 LDB: ============== END OF LOAD BALANCING =============== 14023.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14023.4 LDB: ============= START OF LOAD BALANCING ============== 14023.7 LDB: Largest compute 5840 load 0.018605 is 15.6% of average load 0.119391 LDB: Average compute 0.001332 is 1.1% of average load 0.119391 LDB: TIME 14023.7 LOAD: AVG 0.119391 MAX 0.160694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.906 MB LDB: TIME 14023.7 LOAD: AVG 0.119391 MAX 0.160694 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.977 MB LDB: TIME 14023.7 LOAD: AVG 0.119391 MAX 0.160694 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14023.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14023.7 PRESSURE: 5385000 43.6253 41.2214 53.0999 41.222 90.9218 10.2828 53.0995 10.2827 59.2132 GPRESSURE: 5385000 114.987 58.9854 42.2738 12.1991 99.3815 -37.2446 13.2939 21.1588 79.3076 PRESSAVG: 5385000 -12.554 0.940299 -35.5523 0.940335 27.6145 1.08017 -35.5524 1.0802 -24.1991 GPRESSAVG: 5385000 -12.1262 0.619249 -35.601 1.05899 27.5071 0.9985 -35.5817 0.920718 -24.3961 TIMING: 5385000 CPU: 14022, 0.00257462/step Wall: 14022, 0.00257462/step, 3.30052 hours remaining, 213.156250 MB of memory in use. ENERGY: 5385000 580.5152 1782.7493 1771.7881 113.2869 -212493.3800 18454.2445 0.0000 0.0000 34440.7572 -155350.0388 298.6881 -189790.7960 -155257.3630 299.0591 64.5867 97.8921 562209.9256 -3.0462 -3.0051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5385000 WRITING COORDINATES TO DCD FILE MD.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 -79.137 -67.7274 80.1785 -67.7284 -28.2403 1.83539 80.1778 1.83427 -39.5745 GPRESSURE: 5386000 -74.0023 -65.271 133.656 -128.46 48.502 -70.1083 83.6819 113.381 -38.6717 PRESSAVG: 5386000 -21.7306 -5.80723 -28.4203 -5.80725 -21.2908 12.7628 -28.4203 12.7628 42.8225 GPRESSAVG: 5386000 -22.1632 -5.72846 -28.2566 -6.02325 -21.2039 12.6181 -28.6401 12.8402 42.8761 TIMING: 5386000 CPU: 14024.6, 0.00263309/step Wall: 14024.6, 0.0026331/step, 3.37475 hours remaining, 213.156250 MB of memory in use. ENERGY: 5386000 592.1262 1883.1169 1736.6358 102.5864 -212058.6570 18120.7724 0.0000 0.0000 34400.6189 -155222.8004 298.3400 -189623.4193 -155132.2582 299.4524 -48.9839 -21.3907 561794.9825 -0.0663 -0.1637 PRESSURE: 5387000 -41.1736 127.042 188.615 127.043 -1.51274 -196.601 188.616 -196.602 -86.3097 GPRESSURE: 5387000 51.6192 69.8747 90.0864 71.6158 14.3509 -234.692 222.303 -142.274 -87.8068 PRESSAVG: 5387000 -29.0658 -8.66419 11.7762 -8.66416 1.87908 -9.838 11.7762 -9.83803 19.6804 GPRESSAVG: 5387000 -28.8247 -8.84919 11.692 -8.12021 1.59495 -9.91277 11.8189 -9.60824 19.5614 TIMING: 5387000 CPU: 14027.2, 0.00255427/step Wall: 14027.2, 0.00255427/step, 3.27302 hours remaining, 213.156250 MB of memory in use. ENERGY: 5387000 608.7111 1758.5713 1745.3073 95.1902 -212341.1033 18193.3827 0.0000 0.0000 34568.0716 -155371.8692 299.7922 -189939.9408 -155279.9550 299.0621 -42.9987 -7.2789 560981.6758 -2.5021 -2.5561 PRESSURE: 5388000 123.055 100.517 260.258 100.518 0.468947 -86.0428 260.257 -86.0416 169.148 GPRESSURE: 5388000 149.374 194.847 234.833 -38.5673 39.1773 -64.0657 226.501 -9.92053 198.389 PRESSAVG: 5388000 25.8933 21.7389 31.2084 21.739 -34.5775 -14.5443 31.2084 -14.5443 19.7054 GPRESSAVG: 5388000 25.6352 22.0257 31.1825 21.3707 -34.4271 -14.3011 31.017 -14.7532 19.8767 TIMING: 5388000 CPU: 14029.7, 0.00254693/step Wall: 14029.7, 0.00254693/step, 3.2629 hours remaining, 213.156250 MB of memory in use. ENERGY: 5388000 615.9015 1778.2293 1729.5897 111.9619 -212587.4837 18635.7300 0.0000 0.0000 34263.0541 -155453.0173 297.1470 -189716.0714 -155368.6320 298.6101 97.5572 128.9801 562165.5682 3.6737 3.6950 LDB: ============= START OF LOAD BALANCING ============== 14033.8 LDB: ============== END OF LOAD BALANCING =============== 14033.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14033.8 LDB: ============= START OF LOAD BALANCING ============== 14034 LDB: Largest compute 5840 load 0.018431 is 15.4% of average load 0.119338 LDB: Average compute 0.001333 is 1.1% of average load 0.119338 LDB: TIME 14034 LOAD: AVG 0.119338 MAX 0.16084 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.992 MB LDB: TIME 14034 LOAD: AVG 0.119338 MAX 0.16084 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.992 MB LDB: TIME 14034 LOAD: AVG 0.119338 MAX 0.16084 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.992 MB LDB: ============== END OF LOAD BALANCING =============== 14034 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14034 PRESSURE: 5389000 -82.4142 82.3143 29.0517 82.3146 -382.755 -44.0701 29.0518 -44.0697 -14.26 GPRESSURE: 5389000 -72.1032 94.45 86.5412 -29.2638 -351.415 -58.899 7.36443 56.5704 41.1541 PRESSAVG: 5389000 4.52227 19.0919 29.3185 19.092 6.06952 10.0092 29.3184 10.0092 0.442066 GPRESSAVG: 5389000 4.82731 18.5629 29.1442 18.9615 6.06738 9.81234 29.525 9.88928 0.429273 TIMING: 5389000 CPU: 14032.3, 0.00256634/step Wall: 14032.3, 0.00256634/step, 3.28706 hours remaining, 211.929688 MB of memory in use. ENERGY: 5389000 609.1240 1814.1234 1727.9196 114.1561 -212088.8973 18098.8735 0.0000 0.0000 34424.7101 -155299.9904 298.5489 -189724.7005 -155209.3989 299.0069 -159.8097 -127.4547 563332.0157 3.6780 3.7747 PRESSURE: 5390000 -176.536 -62.8138 -131.037 -62.814 -161.699 106.657 -131.037 106.656 -294.108 GPRESSURE: 5390000 -181.703 -64.8006 -170.441 -61.8553 -144.39 185.699 -107.821 43.2486 -212.166 PRESSAVG: 5390000 -22.1459 -37.9646 38.3422 -37.9646 14.4754 2.62411 38.3422 2.6241 21.2193 GPRESSAVG: 5390000 -22.2882 -37.2927 38.4863 -38.3643 14.1862 2.83156 38.1296 2.89801 21.4655 TIMING: 5390000 CPU: 14034.8, 0.00255668/step Wall: 14034.8, 0.00255668/step, 3.27397 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: 5390000 606.2423 1745.5302 1756.0928 105.9545 -211895.4353 17938.7978 0.0000 0.0000 34522.3817 -155220.4359 299.3960 -189742.8176 -155125.6176 299.1677 -210.7807 -179.4196 561499.6168 4.5163 4.4545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5390000 WRITING COORDINATES TO DCD FILE MD.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 128.309 -111.465 192.656 -111.466 36.3681 -44.0359 192.656 -44.0361 -19.3163 GPRESSURE: 5391000 150.29 -129.112 201.527 -211.99 84.4983 9.45122 126.938 9.37083 -0.693841 PRESSAVG: 5391000 -18.5906 -29.8663 -26.2522 -29.8663 19.4522 18.536 -26.2522 18.536 12.8639 GPRESSAVG: 5391000 -18.7553 -29.9215 -26.4142 -30.115 19.6583 18.3597 -26.2263 18.3362 12.6529 TIMING: 5391000 CPU: 14037.4, 0.00257449/step Wall: 14037.4, 0.00257449/step, 3.29606 hours remaining, 211.929688 MB of memory in use. ENERGY: 5391000 604.5318 1768.6413 1736.1867 104.0377 -212020.0531 18213.8735 0.0000 0.0000 34571.1853 -155021.5967 299.8192 -189592.7820 -154928.4304 299.8393 48.4537 78.0315 563214.0534 4.5751 4.5187 PRESSURE: 5392000 204.038 113.644 177.654 113.645 -59.0001 251.198 177.651 251.197 128.289 GPRESSURE: 5392000 187.811 149.609 96.3388 146.361 15.415 347.991 164.463 216.946 172.689 PRESSAVG: 5392000 -2.50349 -11.4794 -17.5547 -11.4794 -37.4806 33.9331 -17.5547 33.9331 36.1642 GPRESSAVG: 5392000 -2.40673 -11.8451 -17.2316 -10.9171 -37.4637 34.5079 -17.4085 34.1442 36.2379 TIMING: 5392000 CPU: 14040, 0.00256026/step Wall: 14040, 0.00256026/step, 3.27713 hours remaining, 211.929688 MB of memory in use. ENERGY: 5392000 634.8064 1784.1411 1729.9572 94.8948 -212449.1744 18467.2673 0.0000 0.0000 34486.2446 -155251.8631 299.0826 -189738.1076 -155164.3305 299.6255 91.1089 125.3050 562148.3893 -1.2733 -1.2108 LDB: ============= START OF LOAD BALANCING ============== 14044 LDB: ============== END OF LOAD BALANCING =============== 14044 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14044 LDB: ============= START OF LOAD BALANCING ============== 14044.3 LDB: Largest compute 5840 load 0.018385 is 15.4% of average load 0.119338 LDB: Average compute 0.001332 is 1.1% of average load 0.119338 LDB: TIME 14044.3 LOAD: AVG 0.119338 MAX 0.160548 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 14044.3 LOAD: AVG 0.119338 MAX 0.160548 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: TIME 14044.3 LOAD: AVG 0.119338 MAX 0.160548 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: ============== END OF LOAD BALANCING =============== 14044.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14044.3 PRESSURE: 5393000 70.2924 -6.01661 48.627 -6.01569 -292.83 54.367 48.6266 54.3678 216.307 GPRESSURE: 5393000 112.316 93.7653 -34.0624 -19.4097 -259.201 -9.54333 -27.1685 -1.36909 239.105 PRESSAVG: 5393000 8.98973 -15.9165 23.6073 -15.9166 -26.6522 -9.0058 23.6073 -9.00583 24.2007 GPRESSAVG: 5393000 8.75741 -15.4242 23.485 -16.4594 -26.376 -9.69018 23.4015 -8.78752 24.2816 TIMING: 5393000 CPU: 14042.5, 0.00256691/step Wall: 14042.5, 0.00256691/step, 3.28493 hours remaining, 210.785156 MB of memory in use. ENERGY: 5393000 595.8069 1803.3580 1735.5451 107.7196 -212161.2632 18141.7304 0.0000 0.0000 34777.6869 -154999.4163 301.6101 -189777.1032 -154905.5820 300.2006 -2.0768 30.7402 561025.0618 2.1794 2.2210 PRESSURE: 5394000 -38.7495 65.6119 159.48 65.6113 121.435 131.911 159.479 131.911 -151.063 GPRESSURE: 5394000 39.7646 58.8342 219.032 -2.9702 167.28 49.9222 92.2094 131.555 -177.299 PRESSAVG: 5394000 -31.0259 -26.0078 -2.70715 -26.0079 16.4549 21.5398 -2.70713 21.5398 2.91478 GPRESSAVG: 5394000 -30.9286 -26.2498 -2.55941 -26.1384 16.2724 21.8455 -2.71939 21.6871 3.03122 TIMING: 5394000 CPU: 14045.1, 0.00255647/step Wall: 14045.1, 0.00255647/step, 3.27086 hours remaining, 210.785156 MB of memory in use. ENERGY: 5394000 602.2850 1807.6173 1721.7977 95.1709 -212094.4917 18234.0561 0.0000 0.0000 34579.1784 -155054.3861 299.8886 -189633.5646 -154957.0417 300.0128 -22.7924 9.9153 562078.7366 -3.8854 -3.8750 PRESSURE: 5395000 -11.385 -65.2049 -12.3741 -65.2049 4.06358 83.5399 -12.3748 83.5377 117.82 GPRESSURE: 5395000 57.1019 -130.469 -48.0149 -94.551 1.64424 81.9095 -57.473 93.7488 150.825 PRESSAVG: 5395000 -28.5306 -9.25719 -11.3526 -9.2572 16.7433 -9.33026 -11.3526 -9.33025 17.3869 GPRESSAVG: 5395000 -28.3974 -9.47627 -11.4207 -9.13702 16.9589 -9.07155 -11.5964 -9.43566 17.1571 TIMING: 5395000 CPU: 14047.7, 0.00256534/step Wall: 14047.7, 0.00256534/step, 3.2815 hours remaining, 210.785156 MB of memory in use. ENERGY: 5395000 588.3469 1806.4826 1768.8496 109.0558 -211930.1322 18161.0734 0.0000 0.0000 34740.1361 -154756.1877 301.2845 -189496.3239 -154664.7764 300.4195 36.8329 69.8572 561785.5277 1.8665 1.9062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5395000 WRITING COORDINATES TO DCD FILE MD.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 -129.786 9.16841 9.59529 9.16888 176.08 -5.00849 9.59591 -5.00668 -220.802 GPRESSURE: 5396000 -83.9259 112.036 47.3393 -30.2114 220.594 -46.1825 -22.9124 -23.8238 -199.79 PRESSAVG: 5396000 -27.5966 8.3225 0.761306 8.32249 22.8182 -6.16577 0.761306 -6.16585 11.6636 GPRESSAVG: 5396000 -27.8184 8.30598 0.416609 8.23578 22.8364 -6.67798 0.874807 -6.58898 11.8063 TIMING: 5396000 CPU: 14050.3, 0.00262525/step Wall: 14050.3, 0.00262525/step, 3.3574 hours remaining, 210.785156 MB of memory in use. ENERGY: 5396000 597.0392 1795.4935 1736.6869 106.4124 -212079.3759 17995.1850 0.0000 0.0000 34659.9376 -155188.6213 300.5890 -189848.5589 -155090.7245 300.2313 -58.1696 -21.0406 561308.0551 2.2951 2.2747 LDB: ============= START OF LOAD BALANCING ============== 14054.3 LDB: ============== END OF LOAD BALANCING =============== 14054.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14054.3 LDB: ============= START OF LOAD BALANCING ============== 14054.6 LDB: Largest compute 5840 load 0.018580 is 15.6% of average load 0.119277 LDB: Average compute 0.001325 is 1.1% of average load 0.119277 LDB: TIME 14054.6 LOAD: AVG 0.119277 MAX 0.15954 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 14054.6 LOAD: AVG 0.119277 MAX 0.15954 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 14054.6 LOAD: AVG 0.119277 MAX 0.15954 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 14054.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14054.6 PRESSURE: 5397000 186.866 34.7989 -71.9914 34.7998 -85.2195 53.9955 -71.9907 53.9938 236.393 GPRESSURE: 5397000 202.24 -27.574 -122.146 33.8082 -66.8108 111.309 -97.0001 12.8562 298.103 PRESSAVG: 5397000 -19.1831 15.092 25.191 15.0921 -2.61304 4.16708 25.191 4.16706 40.5485 GPRESSAVG: 5397000 -19.2982 14.9935 25.4784 15.058 -2.76711 4.6905 25.0635 4.19599 40.3264 TIMING: 5397000 CPU: 14052.9, 0.0025661/step Wall: 14052.9, 0.0025661/step, 3.28105 hours remaining, 211.554688 MB of memory in use. ENERGY: 5397000 552.9360 1810.9520 1753.8343 111.8138 -212038.3343 18268.4820 0.0000 0.0000 34764.7290 -154775.5872 301.4978 -189540.3162 -154675.7760 299.8088 112.6796 144.5109 562351.9292 6.2508 6.0870 PRESSURE: 5398000 -106.291 -99.5326 32.8219 -99.5332 173.502 25.9958 32.8218 25.9959 346.545 GPRESSURE: 5398000 -19.3977 -75.2409 52.9366 -101.475 152.378 88.765 -8.17928 -47.6187 371.375 PRESSAVG: 5398000 -23.1297 7.99294 -3.99799 7.993 9.10984 -16.9045 -3.99798 -16.9045 11.889 GPRESSAVG: 5398000 -23.3615 8.41861 -4.10797 7.80214 8.82756 -17.0302 -4.10841 -16.8177 12.1892 TIMING: 5398000 CPU: 14055.4, 0.00255725/step Wall: 14055.4, 0.00255725/step, 3.26901 hours remaining, 211.554688 MB of memory in use. ENERGY: 5398000 576.8174 1813.1483 1751.1185 93.9103 -211995.2355 18242.1967 0.0000 0.0000 34651.1486 -154866.8957 300.5127 -189518.0442 -154765.7262 300.4453 137.9188 168.1185 561421.6887 -0.7103 -0.7816 PRESSURE: 5399000 6.33503 104.709 126.121 104.709 -185.747 -38.4181 126.121 -38.418 117.078 GPRESSURE: 5399000 32.766 63.8294 99.3664 175.78 -125.192 37.4243 197.432 -5.12322 129.952 PRESSAVG: 5399000 1.98932 -19.2238 22.4463 -19.2237 -5.05703 -15.4469 22.4464 -15.447 27.06 GPRESSAVG: 5399000 2.22267 -19.2455 22.5671 -18.9996 -5.12819 -15.5638 22.3086 -14.9432 27.0093 TIMING: 5399000 CPU: 14058, 0.0025494/step Wall: 14058, 0.0025494/step, 3.25827 hours remaining, 211.554688 MB of memory in use. ENERGY: 5399000 600.0679 1857.0418 1717.6529 101.0718 -212242.8358 18229.7218 0.0000 0.0000 34662.4744 -155074.8053 300.6110 -189737.2797 -154989.4181 300.9538 -20.7779 12.5089 561937.6098 7.9974 8.0346 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 5400000 88.8336 -70.7313 -117.111 -70.7314 -148.774 -150.285 -117.111 -150.286 -285.719 GPRESSURE: 5400000 154.583 -125.951 -133.866 -6.92696 -140.306 -65.6807 -108.875 -141.602 -261.782 PRESSAVG: 5400000 6.65837 -15.3071 -22.6103 -15.3071 -15.546 7.74697 -22.6103 7.74699 7.17311 GPRESSAVG: 5400000 6.71237 -14.8838 -22.3716 -15.3898 -15.3782 7.96846 -22.538 7.42564 7.17753 TIMING: 5400000 CPU: 14060.7, 0.00274542/step Wall: 14060.7, 0.00274542/step, 3.50804 hours remaining, 211.554688 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: 5400000 589.2601 1766.7244 1735.2772 105.7444 -212270.4542 18027.0220 0.0000 0.0000 34713.3810 -155333.0450 301.0524 -190046.4261 -155245.8199 299.7853 -115.2198 -82.5017 562185.7690 -0.5715 -0.4961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5400000 LDB: ============= START OF LOAD BALANCING ============== 14064.8 LDB: ============== END OF LOAD BALANCING =============== 14064.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14064.8 LDB: ============= START OF LOAD BALANCING ============== 14065 LDB: Largest compute 5840 load 0.019457 is 16.3% of average load 0.119309 LDB: Average compute 0.001327 is 1.1% of average load 0.119309 LDB: TIME 14065 LOAD: AVG 0.119309 MAX 0.16215 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.688 MB LDB: TIME 14065 LOAD: AVG 0.119309 MAX 0.16215 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.688 MB LDB: TIME 14065 LOAD: AVG 0.119309 MAX 0.16215 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14065 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14065 PRESSURE: 5401000 -202.456 -3.95114 -16.431 -3.95085 -284.404 64.1741 -16.4319 64.1749 64.5862 GPRESSURE: 5401000 -188.139 -59.4057 68.7119 63.9186 -269.961 41.1177 -60.5592 10.4627 146.154 PRESSAVG: 5401000 4.90877 -31.1977 -26.3079 -31.1977 -41.6852 -8.99486 -26.3079 -8.99485 31.6852 GPRESSAVG: 5401000 4.97827 -31.4632 -26.8406 -31.0353 -41.8128 -9.10527 -26.3879 -8.389 31.82 TIMING: 5401000 CPU: 14063.3, 0.00257435/step Wall: 14063.3, 0.00257435/step, 3.28873 hours remaining, 212.445312 MB of memory in use. ENERGY: 5401000 591.3947 1732.7653 1762.2682 100.5801 -211831.5182 18098.0087 0.0000 0.0000 34553.6781 -154992.8231 299.6674 -189546.5012 -154896.3535 299.8436 -140.7581 -103.9819 563121.8657 -1.6971 -1.6715 PRESSURE: 5402000 35.7605 39.7936 48.8352 39.7936 105.545 70.2568 48.8345 70.2577 172.954 GPRESSURE: 5402000 92.6445 74.1783 37.281 10.1401 133.001 16.1051 47.2614 106.561 192.104 PRESSAVG: 5402000 -4.97509 19.5316 -0.489673 19.5316 -23.7049 -8.0109 -0.489665 -8.01092 42.0273 GPRESSAVG: 5402000 -4.91169 19.2655 -0.659331 19.7163 -23.9383 -8.12258 -0.220237 -7.87198 41.9822 TIMING: 5402000 CPU: 14065.8, 0.00255821/step Wall: 14065.8, 0.00255821/step, 3.26741 hours remaining, 212.515625 MB of memory in use. ENERGY: 5402000 588.5175 1794.0102 1735.1199 105.2525 -212441.8081 18395.1714 0.0000 0.0000 34611.3247 -155212.4119 300.1674 -189823.7366 -155123.5737 300.2002 104.7532 139.2500 560554.5529 4.4491 4.3774 PRESSURE: 5403000 -142.753 20.1147 45.3828 20.1135 -251.066 105.128 45.3828 105.128 133.297 GPRESSURE: 5403000 -105.479 4.8534 -7.44471 -19.8083 -244.418 109.544 74.6393 136.7 193.615 PRESSAVG: 5403000 30.5539 0.780312 1.36259 0.780355 -31.5199 29.8 1.36257 29.8 6.11842 GPRESSAVG: 5403000 30.7287 0.782654 1.71844 0.639645 -31.3007 29.9039 1.48651 29.8604 5.91538 TIMING: 5403000 CPU: 14068.4, 0.00255339/step Wall: 14068.4, 0.00255339/step, 3.26054 hours remaining, 212.515625 MB of memory in use. ENERGY: 5403000 588.9616 1801.7716 1741.0369 101.4638 -212112.2478 18171.6271 0.0000 0.0000 34639.2728 -155068.1140 300.4097 -189707.3868 -154971.4433 300.2710 -86.8403 -52.0941 562092.3095 1.7175 1.7811 PRESSURE: 5404000 -73.9192 -111.848 -164.146 -111.848 91.3159 122.574 -164.146 122.573 160.62 GPRESSURE: 5404000 -63.3008 -39.4669 -135.794 -106.839 145.063 68.2635 -86.4665 168.095 198.144 PRESSAVG: 5404000 -26.0965 11.379 32.6022 11.379 5.02672 -15.8362 32.6022 -15.8363 18.9332 GPRESSAVG: 5404000 -26.4247 11.3385 32.8662 11.5684 4.9991 -15.895 32.0249 -15.9608 18.9201 TIMING: 5404000 CPU: 14071, 0.00255701/step Wall: 14071, 0.00255701/step, 3.26446 hours remaining, 212.515625 MB of memory in use. ENERGY: 5404000 591.0127 1779.6483 1738.9128 109.3817 -212409.1277 18210.6876 0.0000 0.0000 34724.8795 -155254.6050 301.1522 -189979.4845 -155159.7557 299.9832 59.3388 93.3021 559210.2269 -0.7122 -0.8352 LDB: ============= START OF LOAD BALANCING ============== 14075 LDB: ============== END OF LOAD BALANCING =============== 14075 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14075 LDB: ============= START OF LOAD BALANCING ============== 14075.3 LDB: Largest compute 5840 load 0.018194 is 15.2% of average load 0.119371 LDB: Average compute 0.001328 is 1.1% of average load 0.119371 LDB: TIME 14075.3 LOAD: AVG 0.119371 MAX 0.16183 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 14075.3 LOAD: AVG 0.119371 MAX 0.16183 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 14075.3 LOAD: AVG 0.119371 MAX 0.16183 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 14075.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14075.3 PRESSURE: 5405000 -251.695 128.118 126.374 128.118 -89.1747 -38.7083 126.373 -38.7084 171.4 GPRESSURE: 5405000 -236.034 60.335 90.8679 194.693 10.9355 -22.4214 133.023 -57.171 150.305 PRESSAVG: 5405000 -2.63001 -0.781882 13.5081 -0.781882 17.3173 18.6853 13.5081 18.6853 -1.22062 GPRESSAVG: 5405000 -2.57363 -0.79775 13.5904 -0.420171 17.4099 18.9703 13.3583 18.861 -1.07457 TIMING: 5405000 CPU: 14073.5, 0.00257838/step Wall: 14073.5, 0.00257838/step, 3.29101 hours remaining, 212.378906 MB of memory in use. ENERGY: 5405000 606.9452 1805.8494 1734.2888 91.6841 -212564.8401 18446.1727 0.0000 0.0000 34533.3764 -155346.5235 299.4913 -189879.8999 -155259.3873 299.4722 -56.4897 -24.9314 561462.5897 4.4889 4.5872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5405000 WRITING COORDINATES TO DCD FILE MD.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 -236.115 24.983 210.181 24.9835 120.21 26.3022 210.182 26.3018 -88.2164 GPRESSURE: 5406000 -227.104 114.105 147.845 -22.3547 155.304 46.8498 147.334 97.6329 -37.3321 PRESSAVG: 5406000 -7.54459 5.11912 27.0664 5.11914 11.0911 0.155204 27.0664 0.15518 -9.30267 GPRESSAVG: 5406000 -7.60923 5.1412 27.0037 4.46753 11.0358 -0.444485 27.0743 0.075588 -9.23386 TIMING: 5406000 CPU: 14076.1, 0.00257747/step Wall: 14076.1, 0.00257747/step, 3.28913 hours remaining, 212.703125 MB of memory in use. ENERGY: 5406000 573.0269 1737.4973 1749.9529 96.7141 -212112.4743 18013.4556 0.0000 0.0000 34719.5942 -155222.2335 301.1063 -189941.8276 -155121.0371 299.7768 -68.0404 -36.3776 560829.2148 -1.9187 -1.9358 PRESSURE: 5407000 297.772 38.4337 214.959 38.4339 -90.0058 -3.53637 214.96 -3.53615 168.721 GPRESSURE: 5407000 318.327 56.8329 168.706 68.2941 -19.0407 -12.6426 179.877 -6.17601 170.729 PRESSAVG: 5407000 6.90294 16.8247 17.0626 16.8246 0.0711545 -20.2725 17.0626 -20.2724 -4.14359 GPRESSAVG: 5407000 7.00026 16.4025 17.0523 17.2369 0.191078 -19.4874 17.3125 -20.4084 -4.57735 TIMING: 5407000 CPU: 14078.7, 0.00255997/step Wall: 14078.7, 0.00255997/step, 3.2661 hours remaining, 212.703125 MB of memory in use. ENERGY: 5407000 603.7653 1792.9011 1740.8091 100.2809 -212450.6517 18385.9730 0.0000 0.0000 34427.4460 -155399.4764 298.5727 -189826.9223 -155299.6697 299.5559 125.4956 156.6718 559834.7222 0.9435 0.8713 PRESSURE: 5408000 -31.5661 -1.41728 -21.7686 -1.41763 45.5815 78.8679 -21.7686 78.8664 76.6006 GPRESSURE: 5408000 19.9669 101.31 15.7366 -65.3109 72.3518 2.30681 7.34818 146.981 94.2143 PRESSAVG: 5408000 -41.006 11.4564 -1.2357 11.4564 22.1131 0.918048 -1.2357 0.918086 2.98943 GPRESSAVG: 5408000 -41.1514 12.0595 -1.79162 11.1802 21.9719 0.263456 -1.13842 1.39892 3.22044 TIMING: 5408000 CPU: 14081.2, 0.00255569/step Wall: 14081.2, 0.00255569/step, 3.25992 hours remaining, 212.703125 MB of memory in use. ENERGY: 5408000 596.8738 1770.2298 1775.5919 92.3797 -212610.4024 18450.0146 0.0000 0.0000 34518.3793 -155406.9333 299.3613 -189925.3126 -155323.7920 298.8674 30.2053 62.1777 561931.3779 -5.3012 -5.3197 LDB: ============= START OF LOAD BALANCING ============== 14085.3 LDB: ============== END OF LOAD BALANCING =============== 14085.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14085.3 LDB: ============= START OF LOAD BALANCING ============== 14085.5 LDB: Largest compute 5840 load 0.018393 is 15.4% of average load 0.119329 LDB: Average compute 0.001331 is 1.1% of average load 0.119329 LDB: TIME 14085.5 LOAD: AVG 0.119329 MAX 0.158998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 14085.5 LOAD: AVG 0.119329 MAX 0.158998 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.504 MB LDB: TIME 14085.5 LOAD: AVG 0.119329 MAX 0.158998 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.504 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14085.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14085.5 PRESSURE: 5409000 123.862 5.56547 -26.809 5.56397 42.3566 -138.13 -26.8094 -138.131 9.17564 GPRESSURE: 5409000 132.493 -8.68655 -42.9658 93.2301 87.6576 -182.894 -13.6075 -247.925 46.1883 PRESSAVG: 5409000 4.5015 23.3647 -5.89076 23.3647 7.43998 -21.2717 -5.89076 -21.2718 -2.97311 GPRESSAVG: 5409000 4.73708 23.1679 -5.60073 23.4037 7.29585 -20.7518 -6.50841 -21.9097 -3.19159 TIMING: 5409000 CPU: 14083.8, 0.00256865/step Wall: 14083.8, 0.00256865/step, 3.27574 hours remaining, 211.730469 MB of memory in use. ENERGY: 5409000 599.7875 1833.8510 1769.2804 103.5155 -212337.3094 18297.7271 0.0000 0.0000 34539.5116 -155193.6362 299.5446 -189733.1478 -155106.0548 299.5313 58.4646 88.7796 561516.2153 2.9895 2.9471 WRITING COORDINATES TO DCD FILE MD.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: 5410000 -1.82627 -271.298 -13.8079 -271.297 253.937 -68.4704 -13.8067 -68.4699 -47.1234 GPRESSURE: 5410000 19.4309 -237.403 -75.409 -221.201 262.233 -31.4727 -30.1446 -5.83479 11.1302 PRESSAVG: 5410000 -9.41021 -27.8411 24.3773 -27.8411 27.5348 30.781 24.3772 30.781 3.30773 GPRESSAVG: 5410000 -9.51332 -28.1657 24.7559 -27.5746 27.3572 30.4635 23.9265 31.0542 3.59152 TIMING: 5410000 CPU: 14086.4, 0.00259569/step Wall: 14086.4, 0.00259569/step, 3.30951 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: 5410000 628.2267 1770.7783 1740.0548 100.9822 -212719.5657 18483.5061 0.0000 0.0000 34518.4767 -155477.5408 299.3621 -189996.0176 -155375.3425 299.3439 68.3290 97.5981 561076.7403 7.1441 7.1451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5410000 PRESSURE: 5411000 -35.778 186.301 -129.495 186.301 32.4816 12.8304 -129.496 12.8316 -81.8793 GPRESSURE: 5411000 4.96267 244.631 -105.303 202.175 17.7977 23.2831 -128.477 18.9862 -7.16018 PRESSAVG: 5411000 21.8046 -12.4873 -26.0265 -12.4873 21.279 -7.00871 -26.0265 -7.00876 -53.2924 GPRESSAVG: 5411000 21.8492 -11.8725 -26.154 -12.6429 21.0774 -6.99306 -25.5808 -7.2669 -53.3565 TIMING: 5411000 CPU: 14088.9, 0.00255477/step Wall: 14088.9, 0.00255477/step, 3.25662 hours remaining, 211.730469 MB of memory in use. ENERGY: 5411000 585.1685 1780.5182 1749.1532 102.6816 -212452.8702 18281.8726 0.0000 0.0000 34462.1401 -155491.3361 298.8736 -189953.4761 -155394.6941 298.9934 -28.3919 5.2001 562638.1208 -3.4029 -3.4766 PRESSURE: 5412000 223.568 -33.4861 -217.951 -33.4857 106.028 68.3681 -217.95 68.3671 100.95 GPRESSURE: 5412000 259.712 78.4025 -236.233 4.34422 157.689 114.264 -306.616 -10.7095 98.5294 PRESSAVG: 5412000 -10.2734 3.63117 3.6335 3.63115 -4.36426 12.9516 3.63349 12.9516 13.7688 GPRESSAVG: 5412000 -10.403 3.60553 3.76056 3.67539 -4.26641 12.7089 3.95861 13.008 13.8465 TIMING: 5412000 CPU: 14091.5, 0.00255597/step Wall: 14091.5, 0.00255597/step, 3.25744 hours remaining, 211.730469 MB of memory in use. ENERGY: 5412000 611.4619 1715.1840 1767.5758 98.1169 -212622.4630 18535.0883 0.0000 0.0000 34261.2851 -155633.7509 297.1316 -189895.0361 -155541.7261 298.3462 143.5152 171.9766 561679.6208 -0.2896 -0.2743 LDB: ============= START OF LOAD BALANCING ============== 14095.5 LDB: ============== END OF LOAD BALANCING =============== 14095.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14095.5 LDB: ============= START OF LOAD BALANCING ============== 14095.8 LDB: Largest compute 5798 load 0.017418 is 14.6% of average load 0.119388 LDB: Average compute 0.001327 is 1.1% of average load 0.119388 LDB: TIME 14095.8 LOAD: AVG 0.119388 MAX 0.160063 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.449 MB LDB: TIME 14095.8 LOAD: AVG 0.119388 MAX 0.160063 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: TIME 14095.8 LOAD: AVG 0.119388 MAX 0.160063 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14095.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14095.8 PRESSURE: 5413000 2.15162 6.38767 -8.86132 6.38732 -16.4145 -43.7159 -8.86 -43.7157 -91.4891 GPRESSURE: 5413000 100.718 -36.7218 -32.2931 130.935 16.7633 -111.382 -42.0233 -71.8395 -123.655 PRESSAVG: 5413000 -14.7152 24.4941 -5.12148 24.4941 30.8901 -1.10402 -5.12146 -1.10408 8.55882 GPRESSAVG: 5413000 -14.7127 23.8433 -5.39673 24.5324 30.9548 -1.16155 -6.15443 -0.861605 8.56461 TIMING: 5413000 CPU: 14094.1, 0.0025693/step Wall: 14094.1, 0.0025693/step, 3.27371 hours remaining, 212.125000 MB of memory in use. ENERGY: 5413000 570.8677 1783.7322 1735.2922 95.0849 -212268.9191 18209.7392 0.0000 0.0000 34202.7838 -155671.4191 296.6243 -189874.2029 -155579.4022 298.5778 -35.2507 -2.0578 562630.9288 8.2446 8.2689 PRESSURE: 5414000 -386.988 -41.8805 36.0253 -41.8799 -207.437 -36.9885 36.0258 -36.9884 -325.218 GPRESSURE: 5414000 -370.973 -73.3308 -49.8841 -13.7143 -172.88 -27.1164 12.8722 -20.2977 -282.639 PRESSAVG: 5414000 -8.44094 -19.2814 -33.6022 -19.2815 1.17557 5.82879 -33.6022 5.82882 -3.97943 GPRESSAVG: 5414000 -8.57801 -18.8929 -33.5228 -19.0669 1.36737 6.27607 -32.7514 5.48579 -3.98978 TIMING: 5414000 CPU: 14096.6, 0.00255329/step Wall: 14096.6, 0.00255329/step, 3.25261 hours remaining, 212.328125 MB of memory in use. ENERGY: 5414000 618.5372 1757.4104 1731.0695 87.4505 -212028.1599 17924.3799 0.0000 0.0000 34625.8625 -155283.4500 300.2934 -189909.3125 -155195.7293 298.9979 -306.5476 -275.4974 563945.0789 -3.7483 -3.7335 PRESSURE: 5415000 -305.913 -73.1915 -71.591 -73.1915 -329.795 -24.4899 -71.5909 -24.4885 -334.996 GPRESSURE: 5415000 -277.791 -44.1089 36.7238 -102.255 -293.929 -13.221 -97.9304 38.329 -304.176 PRESSAVG: 5415000 2.10767 -24.9426 -0.276946 -24.9426 17.4624 3.18583 -0.276957 3.18582 -21.4654 GPRESSAVG: 5415000 2.25338 -24.4151 -0.172533 -25.7787 17.2792 3.30331 -0.129492 3.38123 -21.7272 TIMING: 5415000 CPU: 14099.2, 0.00255687/step Wall: 14099.2, 0.00255687/step, 3.25646 hours remaining, 212.328125 MB of memory in use. ENERGY: 5415000 617.5563 1766.2489 1732.1285 121.5257 -211637.8527 17628.9972 0.0000 0.0000 34520.2921 -155251.1040 299.3779 -189771.3961 -155158.5134 299.4929 -323.5681 -291.9649 562212.1230 -0.6318 -0.7315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5415000 WRITING COORDINATES TO DCD FILE MD.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 -261.969 9.57953 25.2403 9.57967 160.984 -159.702 25.2405 -159.701 189.509 GPRESSURE: 5416000 -134.756 111.499 2.77259 -16.0574 211.224 -94.3331 11.5794 -195.438 117.058 PRESSAVG: 5416000 -26.952 6.23511 -2.20576 6.23512 22.8653 -27.4708 -2.20578 -27.4708 21.6373 GPRESSAVG: 5416000 -26.8489 6.03518 -2.197 6.6355 22.7006 -27.6318 -2.31934 -27.5952 21.7558 TIMING: 5416000 CPU: 14102.1, 0.00293238/step Wall: 14102.1, 0.00293238/step, 3.7339 hours remaining, 212.328125 MB of memory in use. ENERGY: 5416000 623.5949 1757.8344 1746.5799 92.1524 -212635.1873 18443.4660 0.0000 0.0000 34328.1224 -155643.4374 297.7113 -189971.5598 -155556.3059 299.3879 29.5082 64.5091 562575.6573 5.8502 5.8692 LDB: ============= START OF LOAD BALANCING ============== 14106.1 LDB: ============== END OF LOAD BALANCING =============== 14106.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14106.1 LDB: ============= START OF LOAD BALANCING ============== 14106.4 LDB: Largest compute 5840 load 0.018169 is 15.2% of average load 0.119347 LDB: Average compute 0.001336 is 1.1% of average load 0.119347 LDB: TIME 14106.4 LOAD: AVG 0.119347 MAX 0.160008 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.516 MB LDB: TIME 14106.4 LOAD: AVG 0.119347 MAX 0.160008 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.52 MB LDB: TIME 14106.4 LOAD: AVG 0.119347 MAX 0.160008 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14106.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14106.4 PRESSURE: 5417000 37.4251 67.2522 -111.571 67.2517 -37.2349 -15.0387 -111.573 -15.0406 218.377 GPRESSURE: 5417000 93.3567 57.8431 -25.6776 61.84 30.9454 -63.0358 -128.966 81.0893 193.968 PRESSAVG: 5417000 -2.49671 -31.4747 1.39602 -31.4747 -20.2707 18.9767 1.39598 18.9767 11.4527 GPRESSAVG: 5417000 -2.71563 -31.4909 1.71231 -31.7817 -20.1832 18.4043 0.984361 19.8611 11.4285 TIMING: 5417000 CPU: 14104.7, 0.002567/step Wall: 14104.7, 0.002567/step, 3.26794 hours remaining, 211.417969 MB of memory in use. ENERGY: 5417000 597.9633 1744.1502 1707.5034 102.8913 -212368.3510 18384.1295 0.0000 0.0000 34675.3953 -155156.3180 300.7230 -189831.7134 -155062.6804 299.0497 72.8556 106.0899 562994.9990 -3.7716 -3.8235 PRESSURE: 5418000 -140.067 -85.8933 6.54482 -85.8935 -2.34925 -65.2153 6.54501 -65.2159 50.6768 GPRESSURE: 5418000 -125.87 -77.0932 -39.9961 -118.618 37.0769 51.9469 66.496 2.7588 91.3786 PRESSAVG: 5418000 33.495 -6.04539 -18.0097 -6.04537 -12.9721 -6.21854 -18.0097 -6.21849 -22.7121 GPRESSAVG: 5418000 33.2689 -6.04582 -18.1211 -5.84712 -12.7836 -5.52542 -17.5753 -6.98923 -22.8039 TIMING: 5418000 CPU: 14107.2, 0.00255497/step Wall: 14107.2, 0.00255497/step, 3.25191 hours remaining, 211.417969 MB of memory in use. ENERGY: 5418000 595.6976 1775.3377 1741.3197 115.8371 -212161.2409 18233.1501 0.0000 0.0000 34400.4029 -155299.4958 298.3381 -189699.8987 -155214.6750 298.9371 -30.5799 0.8619 563110.8825 -0.7297 -0.7729 PRESSURE: 5419000 280.473 -112.805 -102.758 -112.805 -302.586 -9.04619 -102.758 -9.04657 -450.927 GPRESSURE: 5419000 288.786 -55.5162 -145.475 -115.81 -260.465 -102.869 -27.4446 -29.2756 -401.068 PRESSAVG: 5419000 1.49316 -13.4046 -34.3367 -13.4046 -23.8411 32.7299 -34.3367 32.7299 10.6759 GPRESSAVG: 5419000 1.75454 -13.7252 -33.9158 -13.1598 -24.1126 32.9066 -34.4772 32.6976 10.5315 TIMING: 5419000 CPU: 14109.8, 0.00255563/step Wall: 14109.8, 0.00255563/step, 3.25203 hours remaining, 211.417969 MB of memory in use. ENERGY: 5419000 591.0916 1765.5874 1752.6723 95.4111 -212073.9266 18158.3511 0.0000 0.0000 34406.2018 -155304.6113 298.3884 -189710.8131 -155210.5820 299.1338 -157.6800 -124.2491 563499.3574 -3.8907 -3.9422 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5420000 WRITING COORDINATES TO RESTART FILE AT STEP 5420000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5420000 -7.0676 105.575 -31.9946 105.574 -226.023 -43.5842 -31.9938 -43.5835 159.241 GPRESSURE: 5420000 7.97933 210.132 -84.1414 52.2116 -226.684 79.1851 79.7381 -84.8591 239.947 PRESSAVG: 5420000 24.1617 -36.3234 8.3348 -36.3234 -18.9248 4.97994 8.33473 4.97998 3.64327 GPRESSAVG: 5420000 24.1739 -35.95 7.66915 -36.775 -18.8573 5.01069 8.76279 5.10784 3.66417 TIMING: 5420000 CPU: 14112.4, 0.00257397/step Wall: 14112.4, 0.00257397/step, 3.27466 hours remaining, 211.542969 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: 5420000 607.3749 1787.2991 1728.6032 105.4647 -212504.3947 18349.4705 0.0000 0.0000 34388.0203 -155538.1620 298.2307 -189926.1823 -155446.1676 299.1696 -24.6165 7.0808 560574.2224 2.9600 2.9936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5420000 WRITING VELOCITIES TO RESTART FILE AT STEP 5420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14116.4 LDB: ============== END OF LOAD BALANCING =============== 14116.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14116.4 LDB: ============= START OF LOAD BALANCING ============== 14116.7 LDB: Largest compute 5798 load 0.017212 is 14.4% of average load 0.119559 LDB: Average compute 0.001330 is 1.1% of average load 0.119559 LDB: TIME 14116.7 LOAD: AVG 0.119559 MAX 0.161434 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.977 MB LDB: TIME 14116.7 LOAD: AVG 0.119559 MAX 0.161434 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.98 MB LDB: TIME 14116.7 LOAD: AVG 0.119559 MAX 0.161434 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14116.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14116.7 PRESSURE: 5421000 -10.4326 -77.5858 -39.7441 -77.5855 61.1783 121.847 -39.7431 121.848 -254.723 GPRESSURE: 5421000 18.9051 -84.8307 -16.697 -59.3198 80.7792 112.454 -32.8194 54.6395 -197.547 PRESSAVG: 5421000 -2.27192 -6.6036 -16.1199 -6.60358 2.43822 -32.935 -16.1199 -32.935 -13.1837 GPRESSAVG: 5421000 -2.0317 -7.3396 -16.0052 -6.14116 2.30966 -33.2033 -16.4595 -32.7344 -13.102 TIMING: 5421000 CPU: 14114.9, 0.0025793/step Wall: 14114.9, 0.0025793/step, 3.28072 hours remaining, 212.328125 MB of memory in use. ENERGY: 5421000 607.2096 1742.2299 1733.0503 100.0325 -212643.5840 18236.5086 0.0000 0.0000 34639.7284 -155584.8247 300.4137 -190224.5530 -155493.2353 298.6612 -67.9924 -32.6210 561510.4126 -4.3391 -4.2747 PRESSURE: 5422000 47.0082 -16.7855 -44.9163 -16.7862 -39.3457 162.079 -44.9157 162.076 -58.804 GPRESSURE: 5422000 46.3999 -7.20223 1.37399 0.390477 -19.7422 212.469 -85.3145 107.389 16.0364 PRESSAVG: 5422000 21.2004 -2.77889 -27.7095 -2.77888 -22.6425 -16.8103 -27.7095 -16.8103 -5.68292 GPRESSAVG: 5422000 21.0272 -2.50404 -27.7313 -2.76807 -22.5581 -17.0201 -27.494 -16.7492 -5.53373 TIMING: 5422000 CPU: 14117.5, 0.00255661/step Wall: 14117.5, 0.00255661/step, 3.25115 hours remaining, 212.398438 MB of memory in use. ENERGY: 5422000 603.0697 1780.8008 1712.2712 91.0369 -212472.9425 18430.8511 0.0000 0.0000 34526.3054 -155328.6075 299.4300 -189854.9129 -155234.6252 298.5944 -17.0472 14.2314 563179.8558 -2.3750 -2.3549 PRESSURE: 5423000 -104.464 -144.162 14.4549 -144.162 -108.042 87.1957 14.4535 87.1967 103.475 GPRESSURE: 5423000 -156.246 -134.273 -37.6305 -101.255 -30.0249 119.844 52.1061 87.0934 175.071 PRESSAVG: 5423000 40.0172 -9.13771 33.9492 -9.13773 -21.7358 15.0854 33.9492 15.0854 -14.0349 GPRESSAVG: 5423000 40.28 -8.92057 33.8381 -8.75468 -21.9487 14.9329 34.5585 15.7026 -14.1719 TIMING: 5423000 CPU: 14120.1, 0.00256032/step Wall: 14120.1, 0.00256032/step, 3.25517 hours remaining, 212.398438 MB of memory in use. ENERGY: 5423000 634.1817 1777.0602 1723.8374 102.0030 -212161.4770 18206.3573 0.0000 0.0000 34521.9251 -155196.1123 299.3920 -189718.0374 -155100.2467 299.6470 -36.3437 -3.7334 562109.3159 1.4155 1.3864 PRESSURE: 5424000 16.6893 171.807 127.757 171.807 52.6685 -37.8937 127.757 -37.8926 -103.672 GPRESSURE: 5424000 49.7915 169.737 130.784 124.114 42.4167 -57.3813 127.618 -17.2148 -25.2429 PRESSAVG: 5424000 10.7808 8.0706 12.6525 8.07057 22.3942 11.4574 12.6525 11.4574 -14.1748 GPRESSAVG: 5424000 10.8961 7.63615 12.5283 7.92089 22.0022 11.4806 12.0272 11.5908 -14.0657 TIMING: 5424000 CPU: 14122.6, 0.00256037/step Wall: 14122.6, 0.00256037/step, 3.25452 hours remaining, 212.398438 MB of memory in use. ENERGY: 5424000 586.6593 1797.9373 1721.6070 95.0439 -212466.8867 18303.6285 0.0000 0.0000 34568.0840 -155393.9266 299.7924 -189962.0106 -155298.8172 299.5101 -11.4381 22.3218 561409.6759 6.3334 6.2775 LDB: ============= START OF LOAD BALANCING ============== 14126.7 LDB: ============== END OF LOAD BALANCING =============== 14126.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14126.7 LDB: ============= START OF LOAD BALANCING ============== 14126.9 LDB: Largest compute 5840 load 0.017017 is 14.3% of average load 0.119284 LDB: Average compute 0.001325 is 1.1% of average load 0.119284 LDB: TIME 14126.9 LOAD: AVG 0.119284 MAX 0.161288 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 14126.9 LOAD: AVG 0.119284 MAX 0.161288 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.57 MB LDB: TIME 14126.9 LOAD: AVG 0.119284 MAX 0.161288 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14126.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14126.9 PRESSURE: 5425000 -8.8512 -79.6413 -8.13275 -79.6418 -159.24 35.2931 -8.1333 35.2927 -203.582 GPRESSURE: 5425000 42.5692 -80.9419 -107.654 6.50089 -118.187 11.1855 11.1652 13.9178 -215.054 PRESSAVG: 5425000 -26.0135 0.844699 -27.9798 0.844684 22.582 -9.58782 -27.9798 -9.58783 9.68284 GPRESSAVG: 5425000 -26.2627 1.1381 -27.7135 0.683432 22.89 -9.52457 -28.0775 -10.2799 9.59901 TIMING: 5425000 CPU: 14125.2, 0.00256837/step Wall: 14125.2, 0.00256837/step, 3.26397 hours remaining, 210.843750 MB of memory in use. ENERGY: 5425000 589.0872 1814.8696 1736.3493 81.0433 -212170.3943 17847.8776 0.0000 0.0000 34514.4378 -155586.7296 299.3271 -190101.1674 -155492.2796 298.7302 -123.8910 -96.8908 560584.0468 2.0838 2.0754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5425000 WRITING COORDINATES TO DCD FILE MD.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 -48.8466 87.7967 114.639 87.7974 309.237 -60.1834 114.639 -60.1844 312.748 GPRESSURE: 5426000 -17.349 7.48427 111.687 99.4277 318.225 -43.2053 133.012 -42.3076 374.488 PRESSAVG: 5426000 -25.0061 -2.69642 -16.4665 -2.6964 31.4206 1.46117 -16.4665 1.46116 5.97156 GPRESSAVG: 5426000 -24.7874 -2.84781 -15.9099 -2.27332 31.3528 1.22029 -16.3561 1.58459 5.79307 TIMING: 5426000 CPU: 14127.9, 0.00267372/step Wall: 14127.9, 0.00267372/step, 3.39712 hours remaining, 210.843750 MB of memory in use. ENERGY: 5426000 588.2063 1790.3186 1741.0408 99.2339 -212204.1718 18430.0030 0.0000 0.0000 34496.5964 -155058.7729 299.1724 -189555.3693 -154966.3207 299.4987 191.0461 225.1213 560955.4993 4.1287 4.1195 PRESSURE: 5427000 -89.4899 8.26397 -25.769 8.26456 159.181 -71.7045 -25.7684 -71.7027 -24.0485 GPRESSURE: 5427000 4.61508 -40.9579 -61.7948 67.2591 144.836 -27.9352 16.8254 -104.265 -5.79289 PRESSAVG: 5427000 -31.4346 -8.90563 8.12658 -8.90568 22.083 -4.57225 8.12655 -4.57224 13.4515 GPRESSAVG: 5427000 -31.0723 -9.02043 8.04858 -9.08383 21.7754 -3.60701 7.88756 -4.6556 13.4484 TIMING: 5427000 CPU: 14130.4, 0.00256141/step Wall: 14130.4, 0.00256141/step, 3.25371 hours remaining, 210.843750 MB of memory in use. ENERGY: 5427000 581.4177 1849.6432 1714.9138 101.6413 -212310.1565 18414.5493 0.0000 0.0000 34560.4679 -155087.5233 299.7263 -189647.9912 -154998.5220 300.3592 15.2142 47.8861 563277.5180 1.3666 1.3838 PRESSURE: 5428000 192.561 -134.339 -30.6017 -134.339 -209.058 55.4451 -30.6016 55.4462 -11.667 GPRESSURE: 5428000 185.233 -88.2908 -65.6224 -143.994 -133.022 83.7578 -91.0828 -28.7751 14.3166 PRESSAVG: 5428000 -15.2208 -9.5523 2.33117 -9.55226 12.2407 -5.05529 2.33117 -5.05533 20.4813 GPRESSAVG: 5428000 -15.5621 -8.95922 1.91618 -9.6483 12.5966 -5.89583 2.22967 -4.82519 20.502 TIMING: 5428000 CPU: 14133, 0.00255988/step Wall: 14133, 0.00255988/step, 3.25105 hours remaining, 210.843750 MB of memory in use. ENERGY: 5428000 610.4817 1752.6247 1755.2553 111.4442 -212332.0083 18336.6708 0.0000 0.0000 34652.9206 -155112.6110 300.5281 -189765.5316 -155024.6883 299.9003 -9.3881 22.1759 561104.4130 5.8338 5.8455 LDB: ============= START OF LOAD BALANCING ============== 14137 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14137 LDB: =============== DONE WITH MIGRATION ================ 14137 LDB: ============= START OF LOAD BALANCING ============== 14137.3 LDB: Largest compute 5839 load 0.017777 is 14.9% of average load 0.119369 LDB: Average compute 0.001321 is 1.1% of average load 0.119369 LDB: TIME 14137.3 LOAD: AVG 0.119369 MAX 0.164488 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 14137.3 LOAD: AVG 0.119369 MAX 0.164488 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 14137.3 LOAD: AVG 0.119369 MAX 0.164488 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14137.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14137.3 PRESSURE: 5429000 -194.35 53.2901 38.176 53.2904 -61.5054 171.38 38.1779 171.378 26.1249 GPRESSURE: 5429000 -138.284 46.7524 42.4996 49.5544 -82.3989 122.321 -65.0384 195.246 91.3716 PRESSAVG: 5429000 -21.5457 -3.37955 15.9264 -3.37954 32.4776 0.397781 15.9264 0.397727 -6.30012 GPRESSAVG: 5429000 -20.8048 -3.10295 16.0188 -4.07093 32.4752 0.649611 16.2654 0.430461 -6.62492 TIMING: 5429000 CPU: 14135.6, 0.00257342/step Wall: 14135.6, 0.00257342/step, 3.26753 hours remaining, 212.390625 MB of memory in use. ENERGY: 5429000 587.2201 1735.5107 1760.5927 93.6247 -212126.2757 18176.0572 0.0000 0.0000 34638.5613 -155134.7089 300.4036 -189773.2702 -155046.0196 299.4363 -76.5770 -43.1038 562990.6044 1.5439 1.6818 PRESSURE: 5430000 42.8986 -97.558 -7.70935 -97.5581 25.6201 -8.52333 -7.70887 -8.52247 -91.2424 GPRESSURE: 5430000 59.8101 -86.591 -58.2206 -62.6537 75.2428 -65.2857 48.5994 -14.5141 -69.5019 PRESSAVG: 5430000 11.2859 9.16989 -11.9385 9.16987 2.67177 31.6476 -11.9385 31.6476 -11.893 GPRESSAVG: 5430000 11.3995 8.72825 -12.5048 9.71959 2.65592 31.9553 -11.7509 31.2941 -11.5763 TIMING: 5430000 CPU: 14138.1, 0.00255923/step Wall: 14138.1, 0.00255923/step, 3.2488 hours remaining, 212.390625 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: 5430000 583.7327 1777.2791 1716.9225 104.2970 -212302.8676 18318.3497 0.0000 0.0000 34573.7091 -155228.5775 299.8411 -189802.2866 -155132.4307 299.6989 -7.5746 21.8503 563204.3792 0.6882 0.8264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5430000 WRITING COORDINATES TO DCD FILE MD.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 -293.437 148.023 -26.9502 148.023 -332.77 139.176 -26.9497 139.177 -107.036 GPRESSURE: 5431000 -219.832 168.267 -16.4399 175.82 -325.666 147.709 -65.0869 172.511 -92.7188 PRESSAVG: 5431000 40.6518 18.986 -3.88964 18.986 -37.2318 15.3375 -3.88964 15.3374 2.92984 GPRESSAVG: 5431000 40.288 19.1956 -3.50364 18.7302 -37.3474 15.4042 -4.46773 15.5982 3.04321 TIMING: 5431000 CPU: 14140.7, 0.00259669/step Wall: 14140.7, 0.00259669/step, 3.29563 hours remaining, 212.390625 MB of memory in use. ENERGY: 5431000 607.3776 1806.4176 1729.3090 119.5794 -212064.5773 18000.0043 0.0000 0.0000 34779.6782 -155022.2113 301.6274 -189801.8895 -154925.1972 299.9572 -244.4147 -212.7392 564120.3226 2.1166 1.9946 PRESSURE: 5432000 -64.5365 -61.6423 -137.73 -61.6421 24.8797 59.1047 -137.73 59.1057 39.2139 GPRESSURE: 5432000 -48.4916 -95.932 -94.7836 -57.7047 21.3613 94.9217 -159.219 120.013 117.957 PRESSAVG: 5432000 26.5906 -2.543 8.57686 -2.54299 -11.0172 -20.458 8.57686 -20.458 -8.66645 GPRESSAVG: 5432000 27.0185 -2.96241 8.4965 -2.32302 -11.0107 -21.206 8.5764 -19.8254 -9.20145 TIMING: 5432000 CPU: 14143.3, 0.00255869/step Wall: 14143.3, 0.00255869/step, 3.2467 hours remaining, 212.390625 MB of memory in use. ENERGY: 5432000 607.3761 1822.1534 1732.6638 92.9800 -212208.8305 18342.6541 0.0000 0.0000 34682.9120 -154928.0911 300.7882 -189611.0032 -154833.8949 299.9473 -0.1476 30.2756 563107.5472 2.3023 2.2688 LDB: ============= START OF LOAD BALANCING ============== 14147.3 LDB: ============== END OF LOAD BALANCING =============== 14147.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14147.3 LDB: ============= START OF LOAD BALANCING ============== 14147.6 LDB: Largest compute 5839 load 0.017464 is 14.6% of average load 0.119317 LDB: Average compute 0.001328 is 1.1% of average load 0.119317 LDB: TIME 14147.6 LOAD: AVG 0.119317 MAX 0.162007 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.898 MB LDB: TIME 14147.6 LOAD: AVG 0.119317 MAX 0.162007 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.969 MB LDB: TIME 14147.6 LOAD: AVG 0.119317 MAX 0.162007 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14147.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14147.6 PRESSURE: 5433000 57.3406 44.4144 -33.6288 44.4138 65.3427 101.175 -33.6286 101.176 39.4296 GPRESSURE: 5433000 101.588 25.0013 -23.9763 96.5625 70.699 85.078 -58.9526 88.3506 104.246 PRESSAVG: 5433000 5.5532 -4.32399 14.5607 -4.32401 -15.3115 2.04734 14.5607 2.04731 23.1762 GPRESSAVG: 5433000 5.31092 -4.56975 14.2947 -4.39219 -15.1244 2.68015 14.4028 1.43531 23.2631 TIMING: 5433000 CPU: 14145.8, 0.00257335/step Wall: 14145.8, 0.00257335/step, 3.26457 hours remaining, 211.734375 MB of memory in use. ENERGY: 5433000 576.6842 1812.9282 1741.6747 101.5867 -211839.2832 18257.4598 0.0000 0.0000 34537.8813 -154811.0684 299.5304 -189348.9497 -154714.4466 300.6192 54.0376 92.1776 561781.8483 4.4726 4.4832 PRESSURE: 5434000 140.289 99.4797 23.3907 99.479 245.688 -166.127 23.391 -166.128 -17.711 GPRESSURE: 5434000 198.207 26.3693 -42.4302 75.0857 239.965 -154.11 68.4322 -168.475 37.9649 PRESSAVG: 5434000 9.87849 14.5363 7.53391 14.5363 0.732368 -5.27671 7.53391 -5.27673 9.1214 GPRESSAVG: 5434000 9.95418 14.6623 7.43424 14.5016 0.760508 -6.23231 7.93239 -4.50852 9.15952 TIMING: 5434000 CPU: 14148.4, 0.00256737/step Wall: 14148.4, 0.00256737/step, 3.25628 hours remaining, 211.804688 MB of memory in use. ENERGY: 5434000 617.8037 1809.3124 1741.6616 94.2439 -212065.0783 18509.5974 0.0000 0.0000 34385.4369 -154907.0224 298.2083 -189292.4593 -154815.1607 301.0959 122.7554 158.7121 562724.3037 6.5774 6.6247 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5435000 WRITING COORDINATES TO RESTART FILE AT STEP 5435000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5435000 12.3143 55.531 -132.123 55.5303 -192.626 -102.314 -132.124 -102.315 -28.1206 GPRESSURE: 5435000 -1.02647 88.5806 -124.915 45.0192 -85.3778 -15.8266 -98.0608 -153.958 -25.8429 PRESSAVG: 5435000 27.157 -17.0904 20.011 -17.0904 -39.2305 24.4502 20.011 24.4502 20.2856 GPRESSAVG: 5435000 27.3845 -16.9861 20.2768 -16.7603 -39.293 24.8704 19.8805 23.8902 20.1971 TIMING: 5435000 CPU: 14151, 0.00258329/step Wall: 14151, 0.00258329/step, 3.27575 hours remaining, 211.804688 MB of memory in use. ENERGY: 5435000 599.7329 1752.0916 1735.3053 108.1073 -212120.4977 18119.7052 0.0000 0.0000 34382.7380 -155422.8174 298.1849 -189805.5554 -155331.5368 299.5426 -69.4774 -37.4157 562324.8008 2.7374 2.7629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5435000 WRITING VELOCITIES TO RESTART FILE AT STEP 5435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5436000 -56.0321 213.46 34.1392 213.459 -109.438 24.9232 34.1399 24.9244 -319.294 GPRESSURE: 5436000 -40.2654 195.011 105.938 196.33 -71.0176 -53.5066 -35.4288 79.7864 -270.33 PRESSAVG: 5436000 3.6051 18.064 -9.36948 18.064 -3.02556 -5.84353 -9.3695 -5.84351 -11.3476 GPRESSAVG: 5436000 3.31195 18.083 -9.67764 17.6696 -2.88406 -6.36843 -9.28605 -5.61387 -11.3746 TIMING: 5436000 CPU: 14153.6, 0.00256804/step Wall: 14153.6, 0.00256804/step, 3.2557 hours remaining, 211.804688 MB of memory in use. ENERGY: 5436000 645.9657 1741.9458 1715.5673 88.9621 -212428.3808 18188.7828 0.0000 0.0000 34577.3539 -155469.8031 299.8727 -190047.1570 -155369.7087 299.2197 -161.5880 -127.2044 562554.0574 -3.5893 -3.6489 LDB: ============= START OF LOAD BALANCING ============== 14157.6 LDB: ============== END OF LOAD BALANCING =============== 14157.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14157.6 LDB: ============= START OF LOAD BALANCING ============== 14157.9 LDB: Largest compute 5840 load 0.017718 is 14.9% of average load 0.119297 LDB: Average compute 0.001323 is 1.1% of average load 0.119297 LDB: TIME 14157.9 LOAD: AVG 0.119297 MAX 0.160904 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.051 MB LDB: TIME 14157.9 LOAD: AVG 0.119297 MAX 0.160904 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: TIME 14157.9 LOAD: AVG 0.119297 MAX 0.160904 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14157.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14157.9 PRESSURE: 5437000 -60.1883 -46.7555 156.06 -46.755 63.3176 -56.9236 156.061 -56.9233 8.5891 GPRESSURE: 5437000 -16.8208 -79.5035 181.891 26.8661 72.1881 -95.9425 166.994 -22.2976 58.6207 PRESSAVG: 5437000 -21.8358 -17.5091 -22.2622 -17.509 8.72616 -13.2834 -22.2622 -13.2834 2.44814 GPRESSAVG: 5437000 -21.6415 -17.605 -22.5264 -17.6083 8.69473 -13.416 -22.1141 -13.3507 2.35902 TIMING: 5437000 CPU: 14156.1, 0.00258067/step Wall: 14156.1, 0.00258067/step, 3.271 hours remaining, 211.679688 MB of memory in use. ENERGY: 5437000 574.2511 1795.7994 1735.2541 101.8219 -212865.1634 18347.4681 0.0000 0.0000 34570.0868 -155740.4820 299.8097 -190310.5688 -155648.7206 298.8282 3.9061 37.9960 561784.6353 -3.5538 -3.5292 PRESSURE: 5438000 -44.0748 -132.42 -42.6107 -132.419 97.7464 147.684 -42.6095 147.683 -18.6245 GPRESSURE: 5438000 -31.8039 -121.873 -43.0777 -124.515 87.7684 109.697 -88.3025 136.247 68.5929 PRESSAVG: 5438000 4.88883 -5.19951 22.374 -5.19953 36.1902 -5.76421 22.374 -5.76416 -21.8101 GPRESSAVG: 5438000 4.87654 -5.04026 21.8944 -4.52145 35.7913 -5.89284 22.3952 -5.66992 -21.6533 TIMING: 5438000 CPU: 14158.7, 0.00255902/step Wall: 14158.7, 0.00255902/step, 3.24285 hours remaining, 211.679688 MB of memory in use. ENERGY: 5438000 595.7132 1736.4491 1704.5676 102.4073 -212569.4604 18277.2361 0.0000 0.0000 34556.5775 -155596.5096 299.6926 -190153.0871 -155508.4318 298.3730 11.6824 41.5192 561211.4783 6.4230 6.3382 PRESSURE: 5439000 65.0166 112.667 25.9745 112.666 380.92 142.814 25.974 142.813 -44.6535 GPRESSURE: 5439000 57.5621 153.052 31.2669 16.1518 382.557 147.555 -18.9033 59.9328 58.8951 PRESSAVG: 5439000 -0.360753 -50.3169 -18.3161 -50.3169 -17.2943 41.5488 -18.3161 41.5487 4.58887 GPRESSAVG: 5439000 -0.575762 -50.2288 -18.1739 -50.599 -17.1219 42.0635 -18.6839 41.5164 4.81188 TIMING: 5439000 CPU: 14161.3, 0.00256102/step Wall: 14161.3, 0.00256102/step, 3.24467 hours remaining, 211.679688 MB of memory in use. ENERGY: 5439000 598.6692 1794.0939 1749.3925 96.2778 -212664.4234 18581.0671 0.0000 0.0000 34307.7615 -155537.1614 297.5347 -189844.9228 -155445.1465 298.3193 133.7609 166.3381 561517.1228 -4.3554 -4.2953 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5440000 WRITING COORDINATES TO RESTART FILE AT STEP 5440000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5440000 49.6639 -117.803 174.853 -117.804 16.7951 0.510256 174.853 0.510527 210.208 GPRESSURE: 5440000 88.7985 -126.827 182.489 -124.869 67.196 -38.0975 129.665 -7.99032 227.402 PRESSAVG: 5440000 0.420817 8.29035 -23.9976 8.29034 0.691009 32.8751 -23.9976 32.8751 -2.05219 GPRESSAVG: 5440000 0.505115 8.20402 -23.71 8.77286 0.516632 32.7721 -23.8836 32.6372 -1.78741 TIMING: 5440000 CPU: 14163.9, 0.00260601/step Wall: 14163.9, 0.00260601/step, 3.30095 hours remaining, 211.679688 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: 5440000 608.5011 1776.6673 1731.7884 89.0283 -212654.7039 18436.7886 0.0000 0.0000 34485.0595 -155526.8707 299.0723 -190011.9302 -155427.8093 299.0083 92.2223 127.7987 560415.9386 -0.3135 -0.2552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5440000 WRITING VELOCITIES TO RESTART FILE AT STEP 5440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14167.9 LDB: ============== END OF LOAD BALANCING =============== 14167.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14167.9 LDB: ============= START OF LOAD BALANCING ============== 14168.2 LDB: Largest compute 5839 load 0.019102 is 16.0% of average load 0.119312 LDB: Average compute 0.001330 is 1.1% of average load 0.119312 LDB: TIME 14168.2 LOAD: AVG 0.119312 MAX 0.161089 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.254 MB LDB: TIME 14168.2 LOAD: AVG 0.119312 MAX 0.161089 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.273 MB LDB: TIME 14168.2 LOAD: AVG 0.119312 MAX 0.161089 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14168.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14168.2 PRESSURE: 5441000 -41.5052 -30.8686 62.2472 -30.8684 -23.6065 -24.6667 62.2468 -24.6672 -12.0538 GPRESSURE: 5441000 5.71557 -61.0637 42.546 20.6641 1.99549 -43.8457 36.2779 40.8034 18.1839 PRESSAVG: 5441000 1.2658 0.276125 11.7331 0.276164 2.86877 -1.50483 11.7331 -1.5048 -35.0023 GPRESSAVG: 5441000 1.40737 0.266953 11.4108 -0.32584 3.0721 -1.30528 11.9984 -1.17468 -35.2747 TIMING: 5441000 CPU: 14166.4, 0.00257511/step Wall: 14166.4, 0.00257511/step, 3.26109 hours remaining, 210.273438 MB of memory in use. ENERGY: 5441000 622.9228 1794.6791 1731.8112 103.0944 -212386.4509 18149.6339 0.0000 0.0000 34478.1635 -155506.1460 299.0125 -189984.3095 -155411.4442 298.5191 -25.7218 8.6317 561278.0689 -10.2892 -10.2651 PRESSURE: 5442000 -114.611 24.7955 -53.5447 24.7949 -440.334 -134.494 -53.5443 -134.494 -82.7722 GPRESSURE: 5442000 -147.058 -3.30655 -44.3525 17.2182 -351.651 -6.81627 -109.08 -150.494 -33.6892 PRESSAVG: 5442000 17.7025 -26.2297 11.6122 -26.2297 3.31355 10.5987 11.6122 10.5987 -9.60512 GPRESSAVG: 5442000 17.4536 -26.4721 11.6115 -26.1707 3.30786 10.6147 11.5484 10.6253 -9.36111 TIMING: 5442000 CPU: 14169, 0.00256842/step Wall: 14169, 0.00256842/step, 3.2519 hours remaining, 210.273438 MB of memory in use. ENERGY: 5442000 618.1552 1760.1852 1712.3947 101.3799 -212177.8240 18164.8276 0.0000 0.0000 34340.5443 -155480.3370 297.8190 -189820.8813 -155397.4073 299.0860 -212.5725 -177.4662 564118.7012 3.8037 3.8001 PRESSURE: 5443000 -324.462 26.5145 -18.4753 26.5139 -53.1388 119.598 -18.4756 119.598 -65.2835 GPRESSURE: 5443000 -269.006 61.1437 -104.553 38.5217 2.05737 77.6549 49.0455 76.2243 -80.1947 PRESSAVG: 5443000 18.7196 15.073 -33.3857 15.073 -9.87583 -8.47944 -33.3857 -8.47948 -14.8953 GPRESSAVG: 5443000 18.9364 14.9996 -33.066 15.2538 -9.87623 -8.8198 -33.2755 -8.25739 -15.2218 TIMING: 5443000 CPU: 14171.6, 0.00256564/step Wall: 14171.6, 0.00256564/step, 3.24767 hours remaining, 210.273438 MB of memory in use. ENERGY: 5443000 622.9910 1711.4106 1720.7735 88.0285 -211977.8197 17860.1905 0.0000 0.0000 34378.8077 -155595.6179 298.1508 -189974.4256 -155493.2770 298.4353 -147.6281 -115.7143 561512.2944 -2.0172 -2.0539 PRESSURE: 5444000 3.36217 237.182 60.3941 237.181 39.4846 207.43 60.3944 207.432 296.54 GPRESSURE: 5444000 18.7892 185.966 -43.9163 227.863 106.78 232.308 68.5026 183.556 304.799 PRESSAVG: 5444000 -34.7685 19.8916 17.3316 19.8916 45.4967 9.69832 17.3316 9.69834 13.7854 GPRESSAVG: 5444000 -35.242 19.8661 17.2596 19.9387 45.7508 10.1562 17.2788 9.22198 13.9962 TIMING: 5444000 CPU: 14174.1, 0.00254774/step Wall: 14174.1, 0.00254774/step, 3.2243 hours remaining, 210.273438 MB of memory in use. ENERGY: 5444000 627.7826 1768.3410 1759.5850 101.7801 -212570.6898 18525.9938 0.0000 0.0000 34224.3921 -155562.8151 296.8117 -189787.2072 -155472.6552 298.7653 113.1288 143.4562 561561.3114 8.1712 8.1684 LDB: ============= START OF LOAD BALANCING ============== 14178.2 LDB: ============== END OF LOAD BALANCING =============== 14178.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14178.2 LDB: ============= START OF LOAD BALANCING ============== 14178.4 LDB: Largest compute 5799 load 0.017858 is 15.0% of average load 0.119289 LDB: Average compute 0.001322 is 1.1% of average load 0.119289 LDB: TIME 14178.4 LOAD: AVG 0.119289 MAX 0.162132 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.094 MB LDB: TIME 14178.4 LOAD: AVG 0.119289 MAX 0.162132 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.109 MB LDB: TIME 14178.4 LOAD: AVG 0.119289 MAX 0.162132 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14178.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14178.4 PRESSURE: 5445000 78.9903 54.4117 135.801 54.4112 -180.245 -30.1102 135.801 -30.1099 54.657 GPRESSURE: 5445000 121.834 133.663 82.5515 17.9761 -166.011 -14.6763 81.2738 -43.232 88.9259 PRESSAVG: 5445000 15.8611 12.0514 14.1115 12.0514 -15.7816 5.01277 14.1115 5.01274 1.09047 GPRESSAVG: 5445000 16.1638 12.492 14.5145 11.2599 -15.9033 4.7522 14.1003 5.48787 0.844667 TIMING: 5445000 CPU: 14176.7, 0.00256603/step Wall: 14176.7, 0.00256603/step, 3.24674 hours remaining, 212.324219 MB of memory in use. ENERGY: 5445000 602.5584 1760.9654 1736.4722 115.7737 -212464.9644 18174.7764 0.0000 0.0000 34611.6457 -155462.7726 300.1701 -190074.4182 -155374.7065 298.9718 -15.5327 14.9165 559858.9464 0.3900 0.3684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5445000 WRITING COORDINATES TO DCD FILE MD.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: 5446000 74.5836 -1.50492 86.0637 -1.50575 -126.529 5.41492 86.0642 5.41539 100.336 GPRESSURE: 5446000 121.986 -2.2499 47.9481 37.8972 -100.702 -60.1836 171.871 -19.589 118.808 PRESSAVG: 5446000 -17.0223 -25.392 -12.5578 -25.392 -36.292 9.78302 -12.5577 9.783 60.799 GPRESSAVG: 5446000 -16.9681 -25.702 -12.564 -24.9423 -36.4565 10.1761 -12.7104 9.15845 60.6732 TIMING: 5446000 CPU: 14179.3, 0.00258961/step Wall: 14179.3, 0.00258961/step, 3.27586 hours remaining, 212.449219 MB of memory in use. ENERGY: 5446000 587.6921 1760.6364 1712.4684 92.0699 -212092.3765 18187.3520 0.0000 0.0000 34418.1985 -155333.9591 298.4925 -189752.1576 -155244.2449 299.0789 16.1302 46.6972 561340.3694 2.4949 2.4162 PRESSURE: 5447000 69.5101 203.336 117.819 203.335 -130.794 67.1756 117.819 67.1754 -262.056 GPRESSURE: 5447000 80.9446 189.97 69.8057 140.753 -67.2119 83.8534 71.1533 63.1627 -240.393 PRESSAVG: 5447000 13.0198 5.43337 -19.7361 5.43336 -9.3145 -0.323363 -19.7361 -0.323331 -7.14017 GPRESSAVG: 5447000 12.861 5.18422 -19.8674 5.14245 -9.3517 -0.500953 -20.0603 -0.0805855 -7.10954 TIMING: 5447000 CPU: 14181.8, 0.00255938/step Wall: 14181.8, 0.00255938/step, 3.2369 hours remaining, 212.449219 MB of memory in use. ENERGY: 5447000 615.3797 1787.2083 1723.0677 106.5468 -212618.0302 18243.1724 0.0000 0.0000 34231.3515 -155911.3039 296.8720 -190142.6553 -155824.8289 298.2806 -107.7801 -75.5535 561377.6397 -1.1450 -1.2001 PRESSURE: 5448000 23.4424 -3.98952 42.6054 -3.99008 14.1738 -97.3048 42.6042 -97.3056 -61.4363 GPRESSURE: 5448000 -21.3764 62.6683 59.7034 17.1216 110.519 -169.175 63.3239 -106.349 -7.97104 PRESSAVG: 5448000 -12.7024 0.803759 -14.8781 0.803733 -16.9442 -5.31036 -14.8781 -5.31035 24.2928 GPRESSAVG: 5448000 -12.5251 0.950485 -14.9103 0.960369 -16.9851 -5.1283 -14.4067 -5.37598 24.2287 TIMING: 5448000 CPU: 14184.4, 0.00255895/step Wall: 14184.4, 0.00255895/step, 3.23564 hours remaining, 212.449219 MB of memory in use. ENERGY: 5448000 590.7076 1814.0357 1742.1614 93.4501 -212555.5592 18314.8487 0.0000 0.0000 34216.3602 -155783.9956 296.7420 -190000.3558 -155687.1698 297.9920 -7.9400 27.0572 561689.2384 -1.7846 -1.7605 LDB: ============= START OF LOAD BALANCING ============== 14188.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14188.4 LDB: =============== DONE WITH MIGRATION ================ 14188.4 LDB: ============= START OF LOAD BALANCING ============== 14188.7 LDB: Largest compute 5799 load 0.018205 is 15.3% of average load 0.119278 LDB: Average compute 0.001322 is 1.1% of average load 0.119278 LDB: TIME 14188.7 LOAD: AVG 0.119278 MAX 0.162344 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.027 MB LDB: TIME 14188.7 LOAD: AVG 0.119278 MAX 0.162344 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.102 MB LDB: TIME 14188.7 LOAD: AVG 0.119278 MAX 0.162344 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.102 MB LDB: ============== END OF LOAD BALANCING =============== 14188.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14188.7 PRESSURE: 5449000 -249.703 82.9588 180.821 82.9589 -287.366 -188.419 180.821 -188.421 159.327 GPRESSURE: 5449000 -233.118 101.324 177.22 117.771 -244.919 -182.067 178.045 -173.747 194.548 PRESSAVG: 5449000 -13.723 3.16113 22.932 3.16113 5.62903 29.7 22.932 29.7 8.8412 GPRESSAVG: 5449000 -13.9262 3.12884 22.5983 3.25997 5.36916 29.6808 22.9946 29.6355 9.25156 TIMING: 5449000 CPU: 14187, 0.00257452/step Wall: 14187, 0.00257452/step, 3.25462 hours remaining, 211.355469 MB of memory in use. ENERGY: 5449000 606.5714 1766.4016 1732.1071 108.9660 -211951.6213 18067.8347 0.0000 0.0000 34353.0580 -155316.6825 297.9275 -189669.7405 -155221.0033 298.8027 -125.9142 -94.4963 561953.4477 0.2491 0.2315 PRESSURE: 5450000 145.449 11.2902 0.319439 11.291 59.0229 -3.47193 0.318289 -3.47125 344.661 GPRESSURE: 5450000 165.534 19.1469 -120.432 32.7247 110.714 -97.7444 97.2587 27.1923 367.079 PRESSAVG: 5450000 1.50269 -2.22103 -2.02253 -2.22101 -8.79658 11.5887 -2.02253 11.5887 9.98944 GPRESSAVG: 5450000 1.84048 -2.19629 -1.73631 -2.04783 -8.95325 10.9704 -1.99836 11.8181 9.77936 TIMING: 5450000 CPU: 14189.5, 0.00256358/step Wall: 14189.5, 0.00256358/step, 3.24008 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: 5450000 591.6743 1797.3568 1717.0832 112.1717 -212537.3237 18369.8979 0.0000 0.0000 34571.1964 -155377.9434 299.8193 -189949.1397 -155275.8424 299.4223 183.0443 214.4423 558979.3074 0.8985 0.8889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5450000 WRITING COORDINATES TO DCD FILE MD.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 30.2056 -78.5139 152.549 -78.5153 150.604 -68.5898 152.548 -68.5904 167.77 GPRESSURE: 5451000 70.0322 -22.5158 175.058 -159.413 201.452 -64.4204 162.927 -33.5086 176.866 PRESSAVG: 5451000 32.2087 -21.8322 -11.2709 -21.8322 -20.0883 -22.7003 -11.2709 -22.7003 -10.1599 GPRESSAVG: 5451000 31.8508 -21.6405 -11.3196 -22.3609 -19.9277 -22.4017 -11.4974 -22.9984 -10.2479 TIMING: 5451000 CPU: 14192.2, 0.00267119/step Wall: 14192.2, 0.00267119/step, 3.37535 hours remaining, 211.355469 MB of memory in use. ENERGY: 5451000 587.7660 1739.5059 1752.9916 120.3609 -212439.3865 18464.5733 0.0000 0.0000 34232.9945 -155541.1942 296.8863 -189774.1887 -155452.1500 298.8483 116.1932 149.4501 562853.0314 0.6535 0.5584 PRESSURE: 5452000 26.2695 -242.8 48.8977 -242.8 -189.972 -66.8685 48.8988 -66.8681 66.071 GPRESSURE: 5452000 85.7651 -188.77 83.3809 -214.254 -172.839 -79.5745 62.6705 -85.7451 87.6228 PRESSAVG: 5452000 -30.9361 -0.0013561 45.607 -0.00138773 4.9781 -27.5788 45.607 -27.5789 18.8543 GPRESSAVG: 5452000 -30.6754 -0.250046 45.4404 0.0250186 4.74 -27.2562 45.8608 -27.1669 18.7856 TIMING: 5452000 CPU: 14194.8, 0.002566/step Wall: 14194.8, 0.002566/step, 3.24171 hours remaining, 211.355469 MB of memory in use. ENERGY: 5452000 619.7214 1757.2353 1749.0050 100.1546 -212804.2920 18561.2870 0.0000 0.0000 34430.1929 -155586.6959 298.5965 -190016.8888 -155492.0936 298.4002 -32.5437 0.1829 563707.6442 -2.3679 -2.3833 LDB: ============= START OF LOAD BALANCING ============== 14198.8 LDB: ============== END OF LOAD BALANCING =============== 14198.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14198.8 LDB: ============= START OF LOAD BALANCING ============== 14199.1 LDB: Largest compute 5840 load 0.018488 is 15.5% of average load 0.119246 LDB: Average compute 0.001323 is 1.1% of average load 0.119246 LDB: TIME 14199.1 LOAD: AVG 0.119246 MAX 0.162688 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.16 MB LDB: TIME 14199.1 LOAD: AVG 0.119246 MAX 0.162688 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.16 MB LDB: TIME 14199.1 LOAD: AVG 0.119246 MAX 0.162688 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14199.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14199.1 PRESSURE: 5453000 -451.586 -139.47 52.1144 -139.47 35.8901 -92.6934 52.1139 -92.6914 158.253 GPRESSURE: 5453000 -401.853 -78.6683 -7.03545 -117.807 62.8858 -164.726 54.2 -9.90413 174.715 PRESSAVG: 5453000 -15.4678 6.85766 22.2048 6.85768 -13.6585 -6.02172 22.2047 -6.02173 8.94553 GPRESSAVG: 5453000 -15.528 6.65664 22.0706 7.16412 -13.6349 -6.11003 22.078 -5.7716 8.90178 TIMING: 5453000 CPU: 14197.4, 0.00257614/step Wall: 14197.4, 0.00257614/step, 3.25381 hours remaining, 211.417969 MB of memory in use. ENERGY: 5453000 589.0213 1775.3100 1743.0015 95.3805 -212318.6514 18106.8990 0.0000 0.0000 34405.6432 -155603.3959 298.3836 -190009.0391 -155509.2499 298.7142 -85.8141 -54.7506 561889.1037 -6.7269 -6.7537 PRESSURE: 5454000 -342.339 65.4292 -115.341 65.4294 34.0649 -179.128 -115.341 -179.128 -84.5839 GPRESSURE: 5454000 -327.308 76.0762 -116.245 -1.75168 71.1244 -137.384 -161.701 -197.68 -45.4613 PRESSAVG: 5454000 -57.8929 -23.4151 6.08557 -23.4151 52.2226 -10.252 6.08554 -10.252 9.09436 GPRESSAVG: 5454000 -57.8807 -23.4088 6.2746 -23.7815 52.0934 -10.2003 6.23785 -10.9242 8.9679 TIMING: 5454000 CPU: 14199.9, 0.00255668/step Wall: 14199.9, 0.00255668/step, 3.22852 hours remaining, 211.417969 MB of memory in use. ENERGY: 5454000 601.9453 1783.6909 1723.9286 117.7350 -212403.5306 18036.5369 0.0000 0.0000 34431.3296 -155708.3643 298.6063 -190139.6939 -155613.1301 298.4567 -130.9526 -100.5484 559553.6167 1.1413 1.0602 PRESSURE: 5455000 -70.0484 110.333 -45.0277 110.332 24.8813 -22.4328 -45.0281 -22.4329 -120.522 GPRESSURE: 5455000 -72.0812 -12.2459 -0.984968 248.115 25.362 -2.62799 -18.4265 -5.56511 -14.7868 PRESSAVG: 5455000 -15.4003 2.87298 -24.3009 2.87294 17.1064 -11.1543 -24.301 -11.1542 16.1627 GPRESSAVG: 5455000 -15.6007 2.85578 -23.5646 2.74439 17.167 -11.0435 -24.6823 -11.0693 16.3038 TIMING: 5455000 CPU: 14202.5, 0.0025618/step Wall: 14202.5, 0.0025618/step, 3.23427 hours remaining, 211.417969 MB of memory in use. ENERGY: 5455000 600.1035 1728.4370 1734.4789 91.4047 -212092.5185 18019.6501 0.0000 0.0000 34489.3259 -155429.1184 299.1093 -189918.4443 -155343.0262 298.6531 -55.2298 -20.5020 560470.1052 5.9563 5.9567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5455000 WRITING VELOCITIES TO RESTART FILE AT STEP 5455000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5455000 WRITING COORDINATES TO RESTART FILE AT STEP 5455000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5456000 -112.182 148.811 -101.997 148.811 -7.94867 -38.1931 -101.997 -38.1925 -186.936 GPRESSURE: 5456000 -132.715 201.665 -45.6224 96.6482 53.238 -31.6834 -73.9748 -14.0556 -133.278 PRESSAVG: 5456000 -7.62103 19.2506 25.9609 19.2506 -4.27303 -14.7879 25.9609 -14.788 9.47247 GPRESSAVG: 5456000 -7.69916 19.6401 25.5523 19.3827 -4.35398 -15.0498 26.0112 -14.7418 9.33128 TIMING: 5456000 CPU: 14205.1, 0.0026294/step Wall: 14205.1, 0.0026294/step, 3.31889 hours remaining, 211.546875 MB of memory in use. ENERGY: 5456000 570.7062 1776.5373 1728.8458 103.1649 -211896.8874 17966.5189 0.0000 0.0000 34390.1723 -155360.9420 298.2494 -189751.1143 -155262.3375 298.9360 -102.3557 -70.9182 562696.9045 -0.8072 -0.9073 LDB: ============= START OF LOAD BALANCING ============== 14209.1 LDB: ============== END OF LOAD BALANCING =============== 14209.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14209.1 LDB: ============= START OF LOAD BALANCING ============== 14209.4 LDB: Largest compute 5799 load 0.018214 is 15.3% of average load 0.119325 LDB: Average compute 0.001326 is 1.1% of average load 0.119325 LDB: TIME 14209.4 LOAD: AVG 0.119325 MAX 0.161055 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.188 MB LDB: TIME 14209.4 LOAD: AVG 0.119325 MAX 0.161055 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 14209.4 LOAD: AVG 0.119325 MAX 0.161055 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: ============== END OF LOAD BALANCING =============== 14209.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14209.4 PRESSURE: 5457000 318.025 206.104 -22.4717 206.105 4.34151 109.799 -22.4726 109.799 236.898 GPRESSURE: 5457000 343.475 198.945 -7.55302 185.766 76.9932 197.667 -131.237 156.405 232.682 PRESSAVG: 5457000 -9.10187 -12.5316 -8.30715 -12.5316 28.2463 9.23955 -8.30714 9.23954 -30.7762 GPRESSAVG: 5457000 -9.12173 -12.8267 -8.57679 -12.6289 28.3922 9.71695 -8.25397 9.02223 -31.2371 TIMING: 5457000 CPU: 14207.7, 0.00257743/step Wall: 14207.7, 0.00257743/step, 3.25257 hours remaining, 211.738281 MB of memory in use. ENERGY: 5457000 597.5838 1784.3768 1744.8584 97.0243 -212297.0666 18428.6765 0.0000 0.0000 34600.8682 -155043.6787 300.0767 -189644.5468 -154949.5687 299.6034 186.4217 217.7166 560453.8530 -3.8773 -3.9889 PRESSURE: 5458000 60.2977 42.9841 -14.2401 42.9838 24.9837 -214.929 -14.2399 -214.93 -76.2171 GPRESSURE: 5458000 119.69 132.302 -35.4939 25.7282 71.0647 -188.868 -19.1898 -163.546 -94.8169 PRESSAVG: 5458000 -20.7313 1.9768 12.0888 1.97683 21.6701 -6.8605 12.0888 -6.86048 27.6118 GPRESSAVG: 5458000 -20.886 2.43381 12.6199 1.96523 21.8878 -6.85207 11.8332 -6.81764 27.6134 TIMING: 5458000 CPU: 14210.2, 0.00256337/step Wall: 14210.2, 0.00256337/step, 3.23411 hours remaining, 211.738281 MB of memory in use. ENERGY: 5458000 626.3228 1772.0052 1734.0766 103.2652 -212355.1635 18355.8642 0.0000 0.0000 34597.2124 -155166.4171 300.0450 -189763.6296 -155073.1782 300.1428 3.0214 31.9791 562183.9334 9.5169 9.5384 PRESSURE: 5459000 126.158 -26.1414 91.8212 -26.1418 105.003 -103.734 91.8224 -103.733 259.794 GPRESSURE: 5459000 82.6841 30.215 50.3748 -83.5222 205.617 -154.507 149.04 -140.682 300.779 PRESSAVG: 5459000 -3.97098 9.83835 8.64977 9.83839 33.3442 -12.6463 8.64974 -12.6463 -21.2449 GPRESSAVG: 5459000 -4.05186 9.54277 8.46436 10.022 33.3566 -12.8444 8.95146 -12.5503 -21.1292 TIMING: 5459000 CPU: 14212.8, 0.00256025/step Wall: 14212.8, 0.00256025/step, 3.22947 hours remaining, 211.738281 MB of memory in use. ENERGY: 5459000 599.3734 1742.1630 1767.4660 96.0923 -212386.9424 18585.8909 0.0000 0.0000 34387.7344 -155208.2224 298.2283 -189595.9569 -155119.4207 299.4647 163.6517 196.3599 561909.2101 2.7094 2.7252 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 5460000 -54.5801 89.968 -61.3301 89.9699 -30.0911 41.6054 -61.3299 41.6055 -257.646 GPRESSURE: 5460000 -56.908 103.62 -41.5161 80.5431 16.7452 -18.8366 -61.2332 4.41787 -195.957 PRESSAVG: 5460000 7.5874 16.5227 -7.85863 16.5227 26.5862 -0.885885 -7.85858 -0.885904 -24.0382 GPRESSAVG: 5460000 7.61955 16.6271 -7.74586 16.8454 26.6974 -1.07669 -7.98331 -0.390491 -24.3329 TIMING: 5460000 CPU: 14215.7, 0.00292093/step Wall: 14215.7, 0.00292093/step, 3.68361 hours remaining, 211.738281 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: 5460000 602.8155 1763.3750 1757.4577 103.8579 -212579.5335 18352.8536 0.0000 0.0000 34525.3501 -155473.8237 299.4217 -189999.1738 -155378.9087 299.3335 -114.1057 -78.7066 563087.2688 3.3784 3.3280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5460000 LDB: ============= START OF LOAD BALANCING ============== 14219.8 LDB: ============== END OF LOAD BALANCING =============== 14219.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14219.8 LDB: ============= START OF LOAD BALANCING ============== 14220 LDB: Largest compute 5840 load 0.019197 is 16.1% of average load 0.119362 LDB: Average compute 0.001322 is 1.1% of average load 0.119362 LDB: TIME 14220 LOAD: AVG 0.119362 MAX 0.16554 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 14220 LOAD: AVG 0.119362 MAX 0.16554 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 14220 LOAD: AVG 0.119362 MAX 0.16554 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14220 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14220 PRESSURE: 5461000 -127.029 7.83988 -125.339 7.83889 17.0133 33.7729 -125.34 33.7725 40.4013 GPRESSURE: 5461000 -78.565 -10.1462 -211.113 -41.2829 20.996 155.969 -8.23553 -10.0146 79.589 PRESSAVG: 5461000 -42.071 11.7049 -26.6596 11.7049 40.6191 -6.51193 -26.6596 -6.5119 26.7855 GPRESSAVG: 5461000 -41.841 11.5504 -26.7803 11.5653 40.3796 -6.11934 -26.4508 -6.37885 27.1626 TIMING: 5461000 CPU: 14218.3, 0.00258739/step Wall: 14218.3, 0.00258739/step, 3.26227 hours remaining, 210.785156 MB of memory in use. ENERGY: 5461000 582.9495 1772.6116 1729.0487 118.4530 -212033.9655 18304.0706 0.0000 0.0000 34277.1680 -155249.6641 297.2694 -189526.8321 -155157.9871 299.3402 -23.2048 7.3400 563927.6676 8.4445 8.5671 PRESSURE: 5462000 -266.156 27.6207 35.4097 27.6211 -54.0497 141.313 35.4093 141.315 148.758 GPRESSURE: 5462000 -214.513 -130.817 73.0637 105.599 -48.3557 149.087 20.8276 131.848 183.723 PRESSAVG: 5462000 16.1476 9.73324 12.6129 9.73323 -14.7564 21.4676 12.6129 21.4676 2.5728 GPRESSAVG: 5462000 16.2665 9.81549 12.3205 9.56447 -14.89 21.3156 12.7858 21.2735 2.38375 TIMING: 5462000 CPU: 14220.9, 0.0025661/step Wall: 14220.9, 0.0025661/step, 3.23471 hours remaining, 210.785156 MB of memory in use. ENERGY: 5462000 611.6779 1749.1596 1740.5756 104.5667 -212130.1276 18158.4197 0.0000 0.0000 34479.0992 -155286.6289 299.0206 -189765.7281 -155206.4103 299.1610 -57.1492 -26.3820 561445.7074 1.3213 1.2534 PRESSURE: 5463000 253.897 130.577 -32.4808 130.576 160.109 103.303 -32.4802 103.303 -46.8558 GPRESSURE: 5463000 283.72 165.594 -122.99 22.1166 204.632 139.649 -12.3826 90.8916 -25.453 PRESSAVG: 5463000 -4.55296 0.657431 18.4523 0.657437 -19.0973 -0.760432 18.4524 -0.760427 29.9784 GPRESSAVG: 5463000 -4.72669 0.900153 18.8447 0.732428 -18.9263 -0.714698 18.1642 -0.808288 29.97 TIMING: 5463000 CPU: 14223.4, 0.00256461/step Wall: 14223.4, 0.00256461/step, 3.23212 hours remaining, 210.785156 MB of memory in use. ENERGY: 5463000 584.9672 1739.4436 1753.8282 96.1445 -212622.7437 18566.2165 0.0000 0.0000 34676.0248 -155206.1188 300.7285 -189882.1436 -155111.8511 299.6263 122.3832 154.2996 563167.6173 2.1094 2.1057 PRESSURE: 5464000 138.391 15.0203 38.9786 15.0201 -101.676 23.9653 38.9783 23.966 -73.1352 GPRESSURE: 5464000 150.456 -10.6342 7.58667 66.0915 -20.9984 54.0696 19.6366 -37.1619 -70.0624 PRESSAVG: 5464000 3.9812 28.3431 11.5006 28.3431 46.4697 -6.05348 11.5006 -6.05346 -36.7604 GPRESSAVG: 5464000 4.15459 28.3811 11.2146 28.4123 46.3497 -6.18514 11.726 -6.09553 -37.0119 TIMING: 5464000 CPU: 14226, 0.00256642/step Wall: 14226, 0.00256642/step, 3.23369 hours remaining, 210.785156 MB of memory in use. ENERGY: 5464000 589.1428 1783.2557 1734.9849 93.4547 -212407.7530 18295.6256 0.0000 0.0000 34658.8812 -155252.4082 300.5798 -189911.2894 -155163.4821 298.9560 -12.1401 19.7984 562412.4894 4.5635 4.4975 LDB: ============= START OF LOAD BALANCING ============== 14230 LDB: ============== END OF LOAD BALANCING =============== 14230 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14230 LDB: ============= START OF LOAD BALANCING ============== 14230.3 LDB: Largest compute 5840 load 0.018623 is 15.6% of average load 0.119342 LDB: Average compute 0.001333 is 1.1% of average load 0.119342 LDB: TIME 14230.3 LOAD: AVG 0.119342 MAX 0.166327 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.328 MB LDB: TIME 14230.3 LOAD: AVG 0.119342 MAX 0.166327 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: TIME 14230.3 LOAD: AVG 0.119342 MAX 0.166327 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14230.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14230.3 PRESSURE: 5465000 21.5832 -170.738 10.8034 -170.737 71.0626 -233.896 10.8035 -233.896 135.182 GPRESSURE: 5465000 78.6064 -149.759 -17.7005 -215.221 104.778 -232.416 58.4508 -198.095 145.23 PRESSAVG: 5465000 29.3963 -39.0773 -2.97818 -39.0773 -9.58812 11.6345 -2.97814 11.6345 -6.42228 GPRESSAVG: 5465000 29.2641 -38.7101 -2.50286 -39.2667 -9.35912 11.806 -3.73549 11.9936 -6.2418 TIMING: 5465000 CPU: 14228.6, 0.00257908/step Wall: 14228.6, 0.00257908/step, 3.24892 hours remaining, 211.808594 MB of memory in use. ENERGY: 5465000 603.4026 1760.8220 1736.8631 96.5753 -212741.4830 18618.2088 0.0000 0.0000 34554.4635 -155371.1477 299.6742 -189925.6112 -155271.2433 299.6845 75.9425 109.5381 562333.6113 4.4620 4.5544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5465000 WRITING COORDINATES TO DCD FILE MD.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 -101.293 85.2485 37.7767 85.2486 17.5939 102.963 37.7769 102.963 33.0496 GPRESSURE: 5466000 -77.3344 28.4647 35.8261 127.895 26.9464 17.734 -18.5206 173.992 99.7094 PRESSAVG: 5466000 2.03348 20.3705 2.52457 20.3706 -7.65089 -10.7114 2.52459 -10.7114 -11.0217 GPRESSAVG: 5466000 1.7273 20.3648 2.65922 20.6166 -7.58118 -11.1822 2.69297 -10.7146 -10.8219 TIMING: 5466000 CPU: 14231.2, 0.00258166/step Wall: 14231.2, 0.00258166/step, 3.25146 hours remaining, 212.132812 MB of memory in use. ENERGY: 5466000 618.9377 1811.5056 1743.5506 95.8280 -212827.4231 18451.6614 0.0000 0.0000 34432.2047 -155673.7351 298.6139 -190105.9398 -155568.8944 298.4091 -16.8833 16.4405 562167.9368 -5.5464 -5.5586 PRESSURE: 5467000 -194.667 9.45796 -34.726 9.45712 -242.943 29.909 -34.727 29.9088 -309.591 GPRESSURE: 5467000 -216.092 17.1161 15.9555 -70.4557 -168.775 -47.4054 -89.0894 85.9326 -277.53 PRESSAVG: 5467000 4.85524 13.9884 -13.6917 13.9884 8.39035 11.7423 -13.6917 11.7424 -13.8012 GPRESSAVG: 5467000 5.19335 13.6752 -13.5462 13.8171 8.27315 11.9701 -13.7336 11.5552 -14.0516 TIMING: 5467000 CPU: 14233.7, 0.002564/step Wall: 14233.7, 0.002564/step, 3.2285 hours remaining, 212.132812 MB of memory in use. ENERGY: 5467000 633.0245 1762.3245 1720.9082 111.9879 -212163.7896 17917.9323 0.0000 0.0000 34490.7850 -155526.8271 299.1220 -190017.6121 -155432.2894 298.2620 -249.0669 -220.7990 561985.2262 -0.1852 -0.1950 PRESSURE: 5468000 -80.4326 -118.046 -2.22103 -118.046 -109.672 32.4346 -2.22115 32.434 -42.2102 GPRESSURE: 5468000 -23.538 -135.827 26.9788 -62.6527 -141.365 75.555 -38.134 38.154 24.2973 PRESSAVG: 5468000 -6.7696 -14.9027 -31.4606 -14.9028 1.81343 -1.99218 -31.4606 -1.9921 -17.4942 GPRESSAVG: 5468000 -6.65737 -14.4309 -31.9351 -15.1177 1.62591 -2.30711 -31.0096 -1.86014 -17.2542 TIMING: 5468000 CPU: 14236.3, 0.00256216/step Wall: 14236.3, 0.00256216/step, 3.22547 hours remaining, 212.132812 MB of memory in use. ENERGY: 5468000 613.9004 1790.9056 1754.1417 105.4052 -212441.0662 18149.4888 0.0000 0.0000 34554.4625 -155472.7621 299.6742 -190027.2247 -155382.1407 299.1790 -77.4381 -46.8686 561589.6281 -7.4835 -7.4286 LDB: ============= START OF LOAD BALANCING ============== 14240.3 LDB: ============== END OF LOAD BALANCING =============== 14240.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14240.3 LDB: ============= START OF LOAD BALANCING ============== 14240.6 LDB: Largest compute 5840 load 0.019485 is 16.3% of average load 0.119368 LDB: Average compute 0.001324 is 1.1% of average load 0.119368 LDB: TIME 14240.6 LOAD: AVG 0.119368 MAX 0.164147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 14240.6 LOAD: AVG 0.119368 MAX 0.164147 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 14240.6 LOAD: AVG 0.119368 MAX 0.164147 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14240.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14240.6 PRESSURE: 5469000 -62.821 -9.329 34.0551 -9.32957 69.7607 -71.4454 34.0553 -71.445 -8.4649 GPRESSURE: 5469000 -60.0281 -2.38395 3.15707 -57.3257 116.506 -59.1193 48.2598 -156.78 48.1101 PRESSAVG: 5469000 -4.92676 -11.0684 -7.34699 -11.0684 16.5098 36.2507 -7.347 36.2507 -7.18482 GPRESSAVG: 5469000 -5.02 -10.8994 -6.9759 -11.0754 16.6222 36.2041 -7.84645 36.0447 -7.21207 TIMING: 5469000 CPU: 14238.9, 0.00257141/step Wall: 14238.9, 0.00257141/step, 3.23641 hours remaining, 212.128906 MB of memory in use. ENERGY: 5469000 566.9362 1797.8094 1727.2913 91.3206 -212125.9304 18050.3853 0.0000 0.0000 34266.2163 -155625.9714 297.1744 -189892.1876 -155542.9755 298.3168 -0.5084 34.8626 561448.9442 1.4661 1.4634 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5470000 WRITING COORDINATES TO RESTART FILE AT STEP 5470000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5470000 -158.964 -135.923 -2.54685 -135.924 -308.738 -220.148 -2.54706 -220.148 30.1173 GPRESSURE: 5470000 -123.008 -194.676 61.2302 -83.71 -261.404 -231.623 -28.5211 -245.856 33.2601 PRESSAVG: 5470000 -5.7483 6.06973 6.23352 6.0697 30.7539 24.5514 6.23355 24.5514 -25.818 GPRESSAVG: 5470000 -5.87771 5.56176 6.62778 6.14712 31.1179 24.6432 6.12879 24.3973 -25.8955 TIMING: 5470000 CPU: 14241.5, 0.00263636/step Wall: 14241.5, 0.00263636/step, 3.31743 hours remaining, 212.265625 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: 5470000 584.6292 1730.3905 1751.3387 109.8121 -212461.3071 18260.7654 0.0000 0.0000 34366.3773 -155657.9940 298.0430 -190024.3713 -155567.9747 298.2444 -145.8616 -117.0507 561803.2835 -0.2708 -0.2184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5470000 WRITING VELOCITIES TO RESTART FILE AT STEP 5470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5471000 137.965 152.367 -24.5891 152.368 241.222 40.0199 -24.589 40.02 -8.09216 GPRESSURE: 5471000 193.075 101.629 -10.0558 164.403 244.638 20.8831 -34.0899 51.417 39.1909 PRESSAVG: 5471000 -17.7229 -9.19484 0.488075 -9.19485 -21.1191 8.55211 0.488038 8.55212 43.2538 GPRESSAVG: 5471000 -17.5886 -9.31373 0.129975 -9.25352 -21.5367 8.73259 0.528459 8.70567 43.7903 TIMING: 5471000 CPU: 14244.1, 0.00257141/step Wall: 14244.1, 0.00257141/step, 3.23497 hours remaining, 212.265625 MB of memory in use. ENERGY: 5471000 593.4863 1790.7260 1731.6497 100.0017 -212678.6467 18507.8211 0.0000 0.0000 34612.5210 -155342.4409 300.1777 -189954.9619 -155248.1736 299.2201 123.6982 158.9679 562322.6977 1.4706 1.5550 PRESSURE: 5472000 265.393 10.5869 -101.855 10.588 434.02 -21.7291 -101.855 -21.7285 62.4281 GPRESSURE: 5472000 338.456 38.018 -63.6483 25.7172 408.476 -17.7216 -37.2387 32.0949 116.753 PRESSAVG: 5472000 4.8465 -19.9871 -16.333 -19.9871 -24.9598 5.10124 -16.333 5.10121 19.9811 GPRESSAVG: 5472000 4.88678 -19.9016 -16.399 -20.0163 -24.8884 4.78958 -16.8179 5.41568 19.5582 TIMING: 5472000 CPU: 14246.6, 0.00256165/step Wall: 14246.6, 0.00256165/step, 3.22198 hours remaining, 212.265625 MB of memory in use. ENERGY: 5472000 589.4955 1765.0892 1737.9661 104.6720 -212845.4094 18749.2897 0.0000 0.0000 34616.8954 -155282.0015 300.2157 -189898.8969 -155190.0863 299.2487 253.9470 287.8950 560494.9545 -0.0441 -0.1478 LDB: ============= START OF LOAD BALANCING ============== 14250.7 LDB: ============== END OF LOAD BALANCING =============== 14250.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14250.7 LDB: ============= START OF LOAD BALANCING ============== 14250.9 LDB: Largest compute 5799 load 0.019129 is 16.0% of average load 0.119213 LDB: Average compute 0.001326 is 1.1% of average load 0.119213 LDB: TIME 14250.9 LOAD: AVG 0.119213 MAX 0.166065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 14250.9 LOAD: AVG 0.119213 MAX 0.166065 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: TIME 14250.9 LOAD: AVG 0.119213 MAX 0.166065 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: ============== END OF LOAD BALANCING =============== 14250.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14250.9 PRESSURE: 5473000 -182.054 -49.3787 -96.0619 -49.3783 -99.7423 -41.2245 -96.0614 -41.2253 33.3938 GPRESSURE: 5473000 -176.132 3.35274 -63.4003 -62.4572 -16.3364 -43.902 -89.9587 -27.395 41.1919 PRESSAVG: 5473000 -12.8883 3.30144 9.16135 3.30142 11.2273 -5.69329 9.16131 -5.69327 24.0797 GPRESSAVG: 5473000 -12.989 3.49357 9.11203 3.28116 11.2963 -5.38882 9.55829 -6.10829 24.2721 TIMING: 5473000 CPU: 14249.2, 0.00257813/step Wall: 14249.2, 0.00257813/step, 3.242 hours remaining, 212.128906 MB of memory in use. ENERGY: 5473000 610.2378 1785.2045 1736.4441 107.2356 -211650.6822 18095.0931 0.0000 0.0000 34412.1244 -154904.3428 298.4398 -189316.4672 -154804.4104 299.9138 -82.8009 -50.4256 561690.0701 7.4729 7.5264 PRESSURE: 5474000 -22.6899 -15.3481 71.4035 -15.3483 -150.325 12.916 71.4035 12.9168 -59.3612 GPRESSURE: 5474000 -15.7748 -75.1775 19.5998 30.7996 -124.436 21.5501 -20.3168 13.5399 -4.97921 PRESSAVG: 5474000 -7.18519 14.5739 -8.62366 14.5739 -9.48091 -25.0433 -8.62368 -25.0433 21.7116 GPRESSAVG: 5474000 -6.7762 14.2377 -9.04118 14.9437 -9.6238 -25.0436 -8.63433 -24.9525 21.6251 TIMING: 5474000 CPU: 14251.8, 0.00255559/step Wall: 14251.8, 0.00255559/step, 3.21294 hours remaining, 212.328125 MB of memory in use. ENERGY: 5474000 586.3756 1763.3040 1753.7360 107.4763 -211926.5488 18218.3167 0.0000 0.0000 34608.9154 -154888.4249 300.1465 -189497.3403 -154800.4380 300.4865 -77.4588 -48.3967 563385.2333 1.6818 1.7417 PRESSURE: 5475000 -37.7957 -107.12 -133.082 -107.12 -206.347 -31.8596 -133.082 -31.8594 180.741 GPRESSURE: 5475000 36.4844 -74.5892 -189.013 -82.6468 -171.017 -27.486 -101.464 -24.8638 175.253 PRESSAVG: 5475000 5.80231 -6.9236 -9.01845 -6.92365 5.96656 16.4429 -9.01846 16.4429 -3.05082 GPRESSAVG: 5475000 5.63082 -7.0085 -8.7794 -7.30487 6.37848 16.1722 -8.98185 16.5657 -3.22149 TIMING: 5475000 CPU: 14254.3, 0.00256336/step Wall: 14254.3, 0.00256336/step, 3.222 hours remaining, 212.328125 MB of memory in use. ENERGY: 5475000 626.6617 1794.0983 1720.6532 108.7741 -212434.2640 18382.6417 0.0000 0.0000 34619.7459 -155181.6889 300.2404 -189801.4348 -155094.1134 300.1456 -21.1337 13.5736 560483.6249 2.9060 2.9293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5475000 WRITING COORDINATES TO DCD FILE MD.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 38.8731 -53.6762 -108.799 -53.6755 -16.8338 58.204 -108.799 58.2049 -19.5956 GPRESSURE: 5476000 44.9888 50.6898 -97.4378 -140.085 51.4885 46.8537 -146.395 61.3531 12.6612 PRESSAVG: 5476000 16.9284 -10.7626 -16.5163 -10.7626 -31.0378 -29.4101 -16.5163 -29.4101 -2.68602 GPRESSAVG: 5476000 17.1344 -10.4055 -16.4617 -10.7586 -31.2751 -29.474 -16.4752 -29.5297 -2.63432 TIMING: 5476000 CPU: 14256.9, 0.00258401/step Wall: 14256.9, 0.00258401/step, 3.24724 hours remaining, 212.453125 MB of memory in use. ENERGY: 5476000 601.2586 1829.7905 1747.3481 94.5130 -212392.7737 18356.3280 0.0000 0.0000 34679.9076 -155083.6278 300.7621 -189763.5354 -154991.2411 299.8451 0.8146 36.3795 562646.9618 -5.5985 -5.5917 LDB: ============= START OF LOAD BALANCING ============== 14261 LDB: ============== END OF LOAD BALANCING =============== 14261 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14261 LDB: ============= START OF LOAD BALANCING ============== 14261.2 LDB: Largest compute 5840 load 0.020241 is 17.0% of average load 0.119250 LDB: Average compute 0.001327 is 1.1% of average load 0.119250 LDB: TIME 14261.2 LOAD: AVG 0.11925 MAX 0.163533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.766 MB LDB: TIME 14261.2 LOAD: AVG 0.11925 MAX 0.163533 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.836 MB LDB: TIME 14261.2 LOAD: AVG 0.11925 MAX 0.163533 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14261.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14261.2 PRESSURE: 5477000 -117.448 44.7425 26.0039 44.7418 -163.527 41.9298 26.0046 41.9291 -245.101 GPRESSURE: 5477000 -85.8891 6.76154 51.0046 -28.6329 -99.2677 44.0756 36.8929 -45.4949 -247.412 PRESSAVG: 5477000 -10.9151 -1.12303 6.07233 -1.12301 0.210681 -2.27684 6.07231 -2.27686 0.857442 GPRESSAVG: 5477000 -10.8014 -1.55791 5.66671 -1.00199 0.123854 -2.2201 6.35899 -2.39002 0.701362 TIMING: 5477000 CPU: 14259.5, 0.00258153/step Wall: 14259.5, 0.00258153/step, 3.24341 hours remaining, 212.066406 MB of memory in use. ENERGY: 5477000 573.8421 1770.8600 1726.9640 93.2660 -212052.1803 17912.7427 0.0000 0.0000 34708.8692 -155265.6363 301.0133 -189974.5055 -155170.7657 299.8990 -175.3584 -144.1897 562009.9888 -3.2823 -3.3254 PRESSURE: 5478000 -280.713 114.677 -30.703 114.678 -291.041 -147.104 -30.7032 -147.105 -343.691 GPRESSURE: 5478000 -264.535 111.154 24.655 151.976 -252.083 -147.491 -11.4034 -124.201 -307.487 PRESSAVG: 5478000 -11.4907 16.0908 -6.1404 16.0908 4.55342 0.321555 -6.14039 0.321526 8.78839 GPRESSAVG: 5478000 -11.8343 15.9128 -5.97021 16.5539 4.80432 0.461285 -6.46559 0.361656 8.85892 TIMING: 5478000 CPU: 14262.1, 0.00256226/step Wall: 14262.1, 0.00256226/step, 3.21849 hours remaining, 212.265625 MB of memory in use. ENERGY: 5478000 603.4765 1834.6127 1724.7666 105.3792 -211977.6585 17968.7750 0.0000 0.0000 34333.8287 -155406.8198 297.7608 -189740.6485 -155316.7305 298.9145 -305.1486 -274.7016 564039.8530 0.6170 0.6097 PRESSURE: 5479000 -93.3382 206.904 -100.165 206.905 -249.064 100.204 -100.165 100.205 -320.595 GPRESSURE: 5479000 -12.9834 198.189 -68.7199 179.979 -272.716 75.4666 -156.058 165.863 -278.526 PRESSAVG: 5479000 -34.5171 5.77376 -24.4425 5.77378 -11.304 -46.3814 -24.4426 -46.3814 26.3371 GPRESSAVG: 5479000 -34.3992 6.0795 -24.2558 5.04692 -11.5889 -46.2344 -24.033 -46.8963 26.3133 TIMING: 5479000 CPU: 14264.6, 0.00256598/step Wall: 14264.6, 0.00256598/step, 3.22245 hours remaining, 212.265625 MB of memory in use. ENERGY: 5479000 622.9215 1772.9976 1716.7696 108.3997 -212102.2866 18191.9836 0.0000 0.0000 34236.3658 -155452.8489 296.9155 -189689.2147 -155356.5347 298.7447 -220.9992 -188.0750 565283.1220 -6.4947 -6.5583 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 5480000 -143.438 -98.1675 28.0792 -98.1679 57.1163 -15.3055 28.0803 -15.3053 85.4977 GPRESSURE: 5480000 -104.772 -65.4039 40.3917 -156.003 79.6321 -21.9764 -18.4049 -18.1429 99.7767 PRESSAVG: 5480000 12.5519 -9.52173 -4.11937 -9.52168 1.8214 2.01154 -4.11936 2.01152 -13.8998 GPRESSAVG: 5480000 12.5188 -9.5569 -4.28786 -9.29043 1.82654 1.96311 -4.52628 2.20775 -13.9684 TIMING: 5480000 CPU: 14267.2, 0.00257797/step Wall: 14267.2, 0.00257797/step, 3.23679 hours remaining, 212.265625 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: 5480000 611.5027 1745.2841 1741.5631 105.5960 -212036.8871 18161.6250 0.0000 0.0000 34560.1025 -155111.2137 299.7231 -189671.3162 -155014.9590 299.3593 -0.2746 24.8788 561117.4308 0.1578 0.1256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5480000 LDB: ============= START OF LOAD BALANCING ============== 14271.2 LDB: ============== END OF LOAD BALANCING =============== 14271.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14271.2 LDB: ============= START OF LOAD BALANCING ============== 14271.5 LDB: Largest compute 5840 load 0.019099 is 16.0% of average load 0.119325 LDB: Average compute 0.001322 is 1.1% of average load 0.119325 LDB: TIME 14271.5 LOAD: AVG 0.119325 MAX 0.159548 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 14271.5 LOAD: AVG 0.119325 MAX 0.159548 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 14271.5 LOAD: AVG 0.119325 MAX 0.159548 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14271.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14271.5 PRESSURE: 5481000 -88.8554 5.91728 116.999 5.91641 -354.74 -6.48749 116.999 -6.48746 -176.702 GPRESSURE: 5481000 -73.9388 41.7254 81.5943 4.52919 -298.776 -17.8437 157.315 -94.8499 -139.037 PRESSAVG: 5481000 -7.24393 12.7921 -15.4381 12.792 13.7304 -19.4726 -15.4382 -19.4726 0.21095 GPRESSAVG: 5481000 -7.53272 12.0957 -15.3878 12.8621 13.9399 -18.8892 -15.4381 -19.4712 0.0787507 TIMING: 5481000 CPU: 14269.8, 0.00257788/step Wall: 14269.8, 0.00257788/step, 3.23596 hours remaining, 212.066406 MB of memory in use. ENERGY: 5481000 617.2588 1803.0673 1748.8860 89.9915 -211594.1288 17855.3045 0.0000 0.0000 34745.4033 -154734.2174 301.3302 -189479.6207 -154639.8041 300.2199 -206.7657 -170.5837 561982.7511 2.2325 2.1620 PRESSURE: 5482000 -102.926 195.649 18.4054 195.649 -76.0987 -122.647 18.4059 -122.647 37.4678 GPRESSURE: 5482000 -62.3246 162.813 116.037 146.916 -65.1637 -94.9117 8.87017 -95.8209 81.2846 PRESSAVG: 5482000 2.11875 25.2234 11.266 25.2235 10.1686 11.5134 11.266 11.5135 -1.4674 GPRESSAVG: 5482000 2.3713 25.2808 11.197 25.1555 9.75386 11.1958 11.6004 11.9046 -1.30562 TIMING: 5482000 CPU: 14272.3, 0.00256042/step Wall: 14272.3, 0.00256042/step, 3.21332 hours remaining, 212.265625 MB of memory in use. ENERGY: 5482000 626.5917 1753.9903 1756.4192 101.5298 -211848.5601 18136.5687 0.0000 0.0000 34571.9491 -154901.5113 299.8259 -189473.4604 -154811.2313 300.8413 -47.1858 -15.4012 564645.0589 3.6067 3.6065 PRESSURE: 5483000 22.5994 -55.9061 41.1353 -55.9063 -196.587 80.7393 41.1344 80.7385 -53.0125 GPRESSURE: 5483000 40.8574 -37.1277 120.216 -67.9832 -120.797 85.3251 48.6418 14.453 -52.108 PRESSAVG: 5483000 7.11439 23.7914 10.3374 23.7915 35.7449 11.341 10.3374 11.341 -22.7697 GPRESSAVG: 5483000 7.19757 23.9121 10.3787 23.8408 35.9735 11.3248 10.506 11.0665 -23.0667 TIMING: 5483000 CPU: 14274.9, 0.00256127/step Wall: 14274.9, 0.00256127/step, 3.21368 hours remaining, 212.265625 MB of memory in use. ENERGY: 5483000 612.8601 1767.9959 1744.8506 102.0579 -212255.2357 18250.4432 0.0000 0.0000 34454.7042 -155322.3239 298.8091 -189777.0280 -155236.2178 300.0750 -75.6666 -44.0160 561901.9711 6.6965 6.7014 PRESSURE: 5484000 154.649 47.9625 -12.3312 47.9622 -223.724 -23.2857 -12.3306 -23.2856 -81.3056 GPRESSURE: 5484000 191.426 -17.7622 99.22 34.4199 -223.553 -80.055 -28.0024 -35.1969 -14.7707 PRESSAVG: 5484000 -15.8032 12.3964 -1.05723 12.3964 26.0076 -11.5712 -1.0572 -11.5712 10.8927 GPRESSAVG: 5484000 -15.7446 12.0813 -1.19253 12.3201 25.8586 -11.676 -0.827376 -11.4519 11.011 TIMING: 5484000 CPU: 14277.5, 0.00255299/step Wall: 14277.5, 0.00255299/step, 3.20258 hours remaining, 212.265625 MB of memory in use. ENERGY: 5484000 574.7014 1800.8393 1711.9821 97.4349 -212158.9889 18255.8559 0.0000 0.0000 34355.4563 -155362.7190 297.9483 -189718.1753 -155267.8637 299.2398 -50.1268 -15.6324 563105.4529 7.0324 7.0417 LDB: ============= START OF LOAD BALANCING ============== 14281.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14281.5 LDB: =============== DONE WITH MIGRATION ================ 14281.5 LDB: ============= START OF LOAD BALANCING ============== 14281.8 LDB: Largest compute 5840 load 0.019405 is 16.3% of average load 0.119275 LDB: Average compute 0.001325 is 1.1% of average load 0.119275 LDB: TIME 14281.8 LOAD: AVG 0.119275 MAX 0.164416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 14281.8 LOAD: AVG 0.119275 MAX 0.164416 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: TIME 14281.8 LOAD: AVG 0.119275 MAX 0.164416 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: ============== END OF LOAD BALANCING =============== 14281.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14281.8 PRESSURE: 5485000 47.3987 34.9271 123.719 34.9268 178.005 -17.807 123.72 -17.8085 78.1796 GPRESSURE: 5485000 53.7691 16.0311 108.146 63.5633 194.333 10.1857 162.347 40.2267 162.804 PRESSAVG: 5485000 18.3051 21.7903 35.957 21.7903 -15.4641 -35.8928 35.957 -35.8928 0.928875 GPRESSAVG: 5485000 18.3341 22.249 35.3578 21.4543 -15.5269 -35.7003 35.8817 -36.1953 1.1047 TIMING: 5485000 CPU: 14280, 0.00257577/step Wall: 14280, 0.00257577/step, 3.23045 hours remaining, 210.074219 MB of memory in use. ENERGY: 5485000 601.0296 1781.2690 1720.0455 101.8204 -212443.0591 18397.1185 0.0000 0.0000 34208.8813 -155632.8948 296.6772 -189841.7761 -155544.1615 298.9767 101.1945 136.9684 561098.7553 1.2566 1.3040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5485000 WRITING VELOCITIES TO RESTART FILE AT STEP 5485000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5485000 WRITING COORDINATES TO RESTART FILE AT STEP 5485000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5486000 22.48 9.19987 144.806 9.19964 39.6635 -37.7291 144.806 -37.7309 -104.768 GPRESSURE: 5486000 47.1477 -88.3934 147.881 118.207 100.569 -56.4366 116.836 -31.7201 -100.751 PRESSAVG: 5486000 -5.12448 45.331 24.1894 45.331 15.6681 -11.4886 24.1893 -11.4886 -10.6961 GPRESSAVG: 5486000 -5.09093 44.6962 24.8728 46.0991 16.0227 -11.8494 24.1938 -10.9945 -10.9121 TIMING: 5486000 CPU: 14282.7, 0.00264017/step Wall: 14282.7, 0.00264017/step, 3.31048 hours remaining, 210.074219 MB of memory in use. ENERGY: 5486000 561.1451 1743.6349 1707.7886 87.9689 -212121.5946 18113.4462 0.0000 0.0000 34417.0481 -155490.5628 298.4825 -189907.6110 -155400.0032 298.3457 -14.2082 15.6551 560432.4305 -0.0508 0.0066 PRESSURE: 5487000 5.17063 129.644 -77.3049 129.645 -122.896 112.076 -77.3047 112.076 -13.5751 GPRESSURE: 5487000 34.1975 181.527 -47.2507 119.929 -104.419 95.3444 8.72428 23.4184 31.694 PRESSAVG: 5487000 -5.30039 5.46763 4.20123 5.46764 13.2699 -5.3147 4.20124 -5.31474 -2.37251 GPRESSAVG: 5487000 -5.64234 5.34761 3.74217 5.35605 13.3136 -5.30979 4.06712 -5.83379 -2.11844 TIMING: 5487000 CPU: 14285.2, 0.00256432/step Wall: 14285.2, 0.00256432/step, 3.21466 hours remaining, 210.074219 MB of memory in use. ENERGY: 5487000 614.8535 1766.4378 1722.3889 105.7360 -212232.6282 18267.3106 0.0000 0.0000 34360.9253 -155394.9761 297.9958 -189755.9014 -155307.1701 298.8775 -43.7668 -12.8426 561961.4771 1.8657 1.8510 PRESSURE: 5488000 -69.3746 -165.143 -55.5022 -165.142 -1.0054 -250.659 -55.5025 -250.658 55.0022 GPRESSURE: 5488000 -55.0546 -59.7698 -63.0543 -211.425 15.3207 -198.345 -83.4371 -195.693 131.259 PRESSAVG: 5488000 20.1447 -15.5892 1.42105 -15.5891 -9.42856 24.8142 1.42106 24.8142 -2.3978 GPRESSAVG: 5488000 20.4325 -15.3575 1.3684 -15.9053 -9.31491 24.9048 1.11021 25.3005 -2.77277 TIMING: 5488000 CPU: 14287.8, 0.00256379/step Wall: 14287.8, 0.00256379/step, 3.21329 hours remaining, 210.074219 MB of memory in use. ENERGY: 5488000 585.9705 1763.9767 1728.4776 99.0653 -212685.4017 18405.1090 0.0000 0.0000 34546.4051 -155556.3975 299.6043 -190102.8026 -155471.5917 298.6226 -5.1259 30.5085 562070.9366 2.7728 2.7816 LDB: ============= START OF LOAD BALANCING ============== 14291.8 LDB: ============== END OF LOAD BALANCING =============== 14291.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14291.8 LDB: ============= START OF LOAD BALANCING ============== 14292.1 LDB: Largest compute 5840 load 0.020567 is 17.2% of average load 0.119246 LDB: Average compute 0.001326 is 1.1% of average load 0.119246 LDB: TIME 14292.1 LOAD: AVG 0.119246 MAX 0.160803 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 14292.1 LOAD: AVG 0.119246 MAX 0.160803 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: TIME 14292.1 LOAD: AVG 0.119246 MAX 0.160803 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14292.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14292.1 PRESSURE: 5489000 -147.949 -24.8176 52.0225 -24.8188 -96.1069 -189.43 52.0234 -189.43 -105.589 GPRESSURE: 5489000 -135.103 1.6253 -5.07367 -5.93469 -78.0713 -99.3923 96.7064 -273.682 -41.7739 PRESSAVG: 5489000 27.2029 -0.679347 16.3721 -0.679373 -0.214244 -15.3524 16.3721 -15.3524 -17.3135 GPRESSAVG: 5489000 26.9212 -0.885846 16.438 -0.379788 -0.0993285 -15.1755 16.7882 -15.3661 -17.2275 TIMING: 5489000 CPU: 14290.4, 0.00257819/step Wall: 14290.4, 0.00257819/step, 3.23062 hours remaining, 212.187500 MB of memory in use. ENERGY: 5489000 583.6919 1785.6559 1716.5808 98.2790 -212245.6892 18048.8946 0.0000 0.0000 34700.5020 -155312.0851 300.9407 -190012.5870 -155218.8382 298.5119 -116.5484 -84.9827 561946.7235 3.2250 3.1981 PRESSURE: 5490000 21.6863 140.822 -190.42 140.821 -85.991 105.409 -190.42 105.409 -34.1511 GPRESSURE: 5490000 32.7158 133.317 -242.928 177.004 -87.5464 111.106 -127.922 161.167 49.3624 PRESSAVG: 5490000 -9.98168 -10.6855 4.52332 -10.6855 -5.3055 -9.49205 4.52332 -9.49208 16.3193 GPRESSAVG: 5490000 -9.77255 -11.0139 4.74306 -10.0837 -5.60056 -9.43651 4.65081 -9.94669 16.3708 TIMING: 5490000 CPU: 14293, 0.00257425/step Wall: 14293, 0.00257425/step, 3.22497 hours remaining, 212.257812 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: 5490000 633.0174 1777.5752 1736.2768 99.7547 -212336.3199 18303.2906 0.0000 0.0000 34832.3640 -154954.0413 302.0843 -189786.4053 -154864.8384 300.1482 -32.8186 -1.8227 562000.9310 0.3441 0.3326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5490000 WRITING COORDINATES TO DCD FILE MD.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 -186.177 160.721 18.683 160.72 262.427 77.5906 18.6826 77.5886 43.7403 GPRESSURE: 5491000 -116.939 45.9534 86.7697 135.526 259.236 61.7283 1.22384 143.054 85.3593 PRESSAVG: 5491000 29.8586 2.34351 15.2761 2.34356 -2.01817 21.8492 15.2761 21.8493 -15.0907 GPRESSAVG: 5491000 29.9472 2.6815 15.2165 1.40055 -1.9728 21.5837 15.3513 22.0636 -15.2153 TIMING: 5491000 CPU: 14295.5, 0.00259139/step Wall: 14295.5, 0.00259139/step, 3.24571 hours remaining, 212.257812 MB of memory in use. ENERGY: 5491000 611.8197 1737.4318 1763.5089 105.7766 -211987.9611 18339.2548 0.0000 0.0000 34501.8471 -154928.3223 299.2179 -189430.1694 -154839.8906 300.3204 39.9966 75.8855 563138.4995 4.2499 4.2530 PRESSURE: 5492000 -81.7947 -72.0356 -73.2133 -72.0363 -266.665 21.6737 -73.2142 21.6739 142.122 GPRESSURE: 5492000 -75.2462 -11.9682 -18.2025 -56.6908 -206.249 -116.187 -36.1777 -4.12787 167.205 PRESSAVG: 5492000 -23.5722 9.82009 30.3934 9.82012 -6.56698 17.6438 30.3934 17.6438 44.1567 GPRESSAVG: 5492000 -23.6662 9.7218 30.7739 10.2406 -6.22153 17.2333 30.274 17.8299 43.8692 TIMING: 5492000 CPU: 14298.1, 0.00256297/step Wall: 14298.1, 0.00256297/step, 3.20941 hours remaining, 212.257812 MB of memory in use. ENERGY: 5492000 578.3420 1728.6062 1718.6341 100.2268 -211219.5671 17784.1635 0.0000 0.0000 34618.8443 -154690.7501 300.2326 -189309.5944 -154596.4079 300.5024 -68.7792 -38.0969 562026.9793 4.6725 4.6605 LDB: ============= START OF LOAD BALANCING ============== 14302.1 LDB: ============== END OF LOAD BALANCING =============== 14302.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14302.1 LDB: ============= START OF LOAD BALANCING ============== 14302.4 LDB: Largest compute 5840 load 0.021460 is 18.0% of average load 0.119246 LDB: Average compute 0.001325 is 1.1% of average load 0.119246 LDB: TIME 14302.4 LOAD: AVG 0.119246 MAX 0.161001 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.445 MB LDB: TIME 14302.4 LOAD: AVG 0.119246 MAX 0.161001 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.445 MB LDB: TIME 14302.4 LOAD: AVG 0.119246 MAX 0.161001 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14302.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14302.4 PRESSURE: 5493000 -90.558 -12.7889 26.6734 -12.7883 -27.9794 77.0712 26.6736 77.071 -37.2412 GPRESSURE: 5493000 -19.3434 86.5404 78.6708 -39.7905 2.82401 -23.2586 59.7649 146.511 -34.9716 PRESSAVG: 5493000 -31.3772 36.3757 -0.693488 36.3757 8.88603 5.81022 -0.693448 5.81018 12.9984 GPRESSAVG: 5493000 -31.2582 36.4936 -1.02545 36.3212 8.54693 6.11947 -0.475197 5.74491 13.273 TIMING: 5493000 CPU: 14300.7, 0.00257683/step Wall: 14300.7, 0.00257683/step, 3.22605 hours remaining, 210.703125 MB of memory in use. ENERGY: 5493000 585.1752 1799.8440 1743.4353 93.9958 -212177.3104 18331.7800 0.0000 0.0000 34678.5960 -154944.4840 300.7508 -189623.0800 -154853.8602 300.7085 -51.9262 -17.1637 563327.0774 -3.1642 -3.1461 PRESSURE: 5494000 -364.116 29.3982 34.1318 29.3977 -248.166 60.7206 34.1327 60.7203 41.6044 GPRESSURE: 5494000 -321.192 70.8468 60.8924 -66.0747 -198.84 87.9693 -21.5998 72.883 48.3402 PRESSAVG: 5494000 -0.565001 4.73716 -9.58593 4.73713 -2.73615 -14.9291 -9.58591 -14.9292 -10.5302 GPRESSAVG: 5494000 -0.456515 4.30278 -9.40769 4.56801 -2.61378 -14.8147 -9.74049 -14.7849 -10.6175 TIMING: 5494000 CPU: 14303.2, 0.00256009/step Wall: 14303.2, 0.00256009/step, 3.20438 hours remaining, 210.902344 MB of memory in use. ENERGY: 5494000 600.1518 1784.9171 1741.4951 98.4138 -212055.8870 18055.9303 0.0000 0.0000 34702.4650 -155072.5139 300.9578 -189774.9789 -154980.4320 300.2582 -190.2258 -157.2303 562898.1819 -4.6105 -4.5626 PRESSURE: 5495000 -149.805 59.0843 -47.3644 59.0845 -182.671 -33.9585 -47.3651 -33.958 -67.5451 GPRESSURE: 5495000 -108.791 31.355 30.1455 93.8511 -146.056 -53.493 -65.6135 -25.2771 -51.2406 PRESSAVG: 5495000 16.9502 -24.3235 -16.0035 -24.3235 -25.504 -20.0509 -16.0035 -20.0509 8.39598 GPRESSAVG: 5495000 16.8436 -24.1955 -15.7353 -24.3168 -25.3468 -20.8945 -16.3058 -19.8402 8.29652 TIMING: 5495000 CPU: 14305.8, 0.00256536/step Wall: 14305.8, 0.00256536/step, 3.21027 hours remaining, 210.902344 MB of memory in use. ENERGY: 5495000 598.1834 1798.0235 1742.1224 96.0437 -211852.1004 18050.6774 0.0000 0.0000 34140.8521 -155426.1980 296.0872 -189567.0501 -155337.5824 299.3095 -133.3403 -102.0291 562793.7931 -0.0526 -0.0689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5495000 WRITING COORDINATES TO DCD FILE MD.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 25.3494 52.0609 70.1793 52.0616 -131.576 -151.345 70.18 -151.344 -114.658 GPRESSURE: 5496000 62.2391 29.2042 183.969 -2.67839 -111.406 -162.137 52.434 -75.7587 -82.7897 PRESSAVG: 5496000 35.5023 7.76152 10.696 7.76154 -9.05152 26.3254 10.6959 26.3254 -3.34183 GPRESSAVG: 5496000 35.5365 7.97765 10.4315 7.55852 -9.18377 26.7093 10.8345 26.0371 -3.32547 TIMING: 5496000 CPU: 14308.4, 0.00261083/step Wall: 14308.4, 0.00261083/step, 3.26644 hours remaining, 210.902344 MB of memory in use. ENERGY: 5496000 583.9100 1803.9755 1727.6448 98.6675 -212359.9176 18347.9622 0.0000 0.0000 34551.6636 -155246.0941 299.6499 -189797.7578 -155149.5719 299.2772 -73.6280 -43.9854 563896.7763 7.7030 7.6758 LDB: ============= START OF LOAD BALANCING ============== 14312.5 LDB: ============== END OF LOAD BALANCING =============== 14312.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14312.5 LDB: ============= START OF LOAD BALANCING ============== 14312.7 LDB: Largest compute 5840 load 0.023683 is 19.9% of average load 0.119189 LDB: Average compute 0.001327 is 1.1% of average load 0.119189 LDB: TIME 14312.7 LOAD: AVG 0.119189 MAX 0.161387 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.793 MB LDB: TIME 14312.7 LOAD: AVG 0.119189 MAX 0.161387 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.992 MB LDB: TIME 14312.7 LOAD: AVG 0.119189 MAX 0.161387 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.992 MB LDB: ============== END OF LOAD BALANCING =============== 14312.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14312.7 PRESSURE: 5497000 186.385 227.579 -41.4561 227.58 210.004 120.587 -41.4555 120.586 -64.0783 GPRESSURE: 5497000 195.475 235.272 12.7329 151.532 263.566 140.739 -71.6741 147.42 -30.9663 PRESSAVG: 5497000 -24.7578 -4.93277 32.856 -4.93273 -8.62303 28.7198 32.856 28.7198 31.1764 GPRESSAVG: 5497000 -24.6434 -4.91326 32.8284 -4.68643 -8.47179 28.8912 32.5879 29.1029 31.2668 TIMING: 5497000 CPU: 14311, 0.00257983/step Wall: 14311, 0.00257983/step, 3.22693 hours remaining, 211.476562 MB of memory in use. ENERGY: 5497000 609.4943 1812.3969 1744.9228 98.0180 -212461.0966 18500.7205 0.0000 0.0000 34653.4993 -155042.0448 300.5331 -189695.5441 -154948.5980 299.3450 110.7705 142.6917 563141.6708 -0.7348 -0.6161 PRESSURE: 5498000 -209.138 217.67 -110.254 217.67 21.2092 135.299 -110.255 135.301 147.433 GPRESSURE: 5498000 -90.4073 195.758 -84.6825 173.345 90.817 70.1851 -18.5632 29.3145 60.0008 PRESSAVG: 5498000 -11.342 -0.867787 -25.6461 -0.867776 9.39303 25.9188 -25.6461 25.9188 -9.19424 GPRESSAVG: 5498000 -11.475 -0.761226 -25.4832 -0.91545 9.46858 25.732 -25.6986 25.7062 -8.89153 TIMING: 5498000 CPU: 14313.6, 0.00256182/step Wall: 14313.6, 0.00256182/step, 3.2037 hours remaining, 211.679688 MB of memory in use. ENERGY: 5498000 642.3038 1786.3318 1709.0514 95.8560 -212242.2857 18173.5645 0.0000 0.0000 34431.0560 -155404.1222 298.6040 -189835.1781 -155313.2505 300.1635 -13.4984 20.1368 558944.1742 -3.7144 -3.6327 PRESSURE: 5499000 -194.249 -4.57291 51.7342 -4.57249 -249.076 28.1473 51.7355 28.1479 -195.107 GPRESSURE: 5499000 -133.172 90.6261 -43.9804 -63.5872 -230.151 -3.75008 101.298 15.5258 -185.756 PRESSAVG: 5499000 13.3191 -13.8817 23.9582 -13.8817 -2.30693 7.86299 23.9583 7.86296 -25.6332 GPRESSAVG: 5499000 13.4556 -13.4301 23.8688 -13.9973 -2.45125 7.97523 24.0312 7.84334 -25.8056 TIMING: 5499000 CPU: 14316.1, 0.00255704/step Wall: 14316.1, 0.00255704/step, 3.19701 hours remaining, 211.679688 MB of memory in use. ENERGY: 5499000 581.5607 1812.2102 1724.6160 108.2145 -211584.0646 17773.6183 0.0000 0.0000 34680.6563 -154903.1887 300.7686 -189583.8450 -154803.5634 299.6697 -212.8108 -183.0263 561958.3943 -4.8737 -4.9337 PRESSURE: 5500000 324.948 92.4437 -35.3857 92.444 40.5159 121.437 -35.386 121.438 160.358 GPRESSURE: 5500000 286.392 89.8421 -37.5482 102.033 94.1885 170.473 -78.1824 136.055 239.661 PRESSAVG: 5500000 17.2257 -13.5407 6.95185 -13.5407 -13.7275 -7.40705 6.95187 -7.40713 0.981675 GPRESSAVG: 5500000 17.1361 -13.7627 6.51221 -13.4648 -13.5776 -7.56318 7.04536 -7.74581 0.875569 TIMING: 5500000 CPU: 14318.7, 0.00256775/step Wall: 14318.7, 0.00256775/step, 3.20968 hours remaining, 211.679688 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: 5500000 580.4904 1748.7371 1766.3723 98.4674 -212154.3549 18412.9602 0.0000 0.0000 34750.0393 -154797.2882 301.3704 -189547.3276 -154697.1645 300.7984 175.2740 206.7473 562195.0366 1.4933 1.4780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500000 WRITING COORDINATES TO DCD FILE MD.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 ============== 14322.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14322.8 LDB: =============== DONE WITH MIGRATION ================ 14322.8 LDB: ============= START OF LOAD BALANCING ============== 14323.1 LDB: Largest compute 5840 load 0.021955 is 18.4% of average load 0.119215 LDB: Average compute 0.001328 is 1.1% of average load 0.119215 LDB: TIME 14323.1 LOAD: AVG 0.119215 MAX 0.159668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 14323.1 LOAD: AVG 0.119215 MAX 0.159668 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 14323.1 LOAD: AVG 0.119215 MAX 0.159668 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 14323.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14323.1 PRESSURE: 5501000 130.346 -103.491 -95.4482 -103.491 -46.3312 8.21822 -95.4476 8.21821 129.834 GPRESSURE: 5501000 107.475 -160.038 -165.575 -119.485 40.1512 -88.4325 -44.3139 68.3641 172.69 PRESSAVG: 5501000 -7.4154 -18.381 -48.3809 -18.381 -6.00255 7.10923 -48.3809 7.10919 12.9731 GPRESSAVG: 5501000 -7.26076 -18.6247 -48.6187 -17.9355 -5.87588 6.67515 -48.255 7.47542 12.8319 TIMING: 5501000 CPU: 14321.3, 0.0026554/step Wall: 14321.3, 0.0026554/step, 3.31851 hours remaining, 212.125000 MB of memory in use. ENERGY: 5501000 629.7499 1720.3334 1710.6081 94.3752 -212745.3105 18706.1281 0.0000 0.0000 34432.3541 -155451.7617 298.6152 -189884.1158 -155364.9828 299.7345 71.2830 106.7719 563072.5113 -0.1483 -0.1016 PRESSURE: 5502000 -147.524 118.537 23.4387 118.536 51.8018 -156.204 23.4385 -156.205 -45.9401 GPRESSURE: 5502000 -57.5004 87.4522 3.28386 128.764 95.4022 -121.325 8.58764 -161.669 -77.5421 PRESSAVG: 5502000 2.84067 -23.9721 -28.2648 -23.9721 10.6149 11.2533 -28.2648 11.2533 -3.38131 GPRESSAVG: 5502000 2.7853 -24.0103 -28.1956 -24.1066 10.6866 12.1079 -28.0679 10.6105 -3.57202 TIMING: 5502000 CPU: 14323.9, 0.00256419/step Wall: 14323.9, 0.00256419/step, 3.20381 hours remaining, 212.324219 MB of memory in use. ENERGY: 5502000 573.4565 1778.2956 1725.1731 103.3251 -212720.1421 18202.9956 0.0000 0.0000 34563.9643 -155772.9319 299.7566 -190336.8962 -155683.2116 298.2972 -47.2208 -13.2134 561716.6594 3.3581 3.3000 PRESSURE: 5503000 -9.19096 54.6383 14.7458 54.638 -22.4432 125.036 14.7451 125.037 65.9225 GPRESSURE: 5503000 30.0524 78.334 50.2679 22.7252 14.8928 223.525 -21.0062 124.146 80.9711 PRESSAVG: 5503000 -14.294 4.51371 -21.4198 4.51373 6.93599 11.7561 -21.4198 11.7562 7.783 GPRESSAVG: 5503000 -14.326 4.72271 -21.0926 4.55114 7.1231 11.2102 -21.7377 12.1251 7.75045 TIMING: 5503000 CPU: 14326.5, 0.0025514/step Wall: 14326.5, 0.0025514/step, 3.18712 hours remaining, 212.324219 MB of memory in use. ENERGY: 5503000 581.2516 1824.0549 1729.5215 96.0243 -212503.0743 18173.2446 0.0000 0.0000 34468.7916 -155630.1858 298.9312 -190098.9774 -155541.3651 298.3798 11.4294 41.9721 560580.3365 0.1417 0.1825 PRESSURE: 5504000 -54.5229 -84.2682 116.13 -84.2682 87.8718 -62.1774 116.132 -62.1782 12.8484 GPRESSURE: 5504000 30.2596 -65.3426 168.65 -125.377 54.4143 -55.2512 103.675 -134.226 48.053 PRESSAVG: 5504000 -30.7133 7.68867 43.9993 7.68867 27.4397 -4.19407 43.9993 -4.19411 9.52256 GPRESSAVG: 5504000 -30.5521 7.64265 44.237 7.77798 27.0544 -4.58868 44.2322 -4.04904 9.68905 TIMING: 5504000 CPU: 14329, 0.00255498/step Wall: 14329, 0.00255498/step, 3.19089 hours remaining, 212.324219 MB of memory in use. ENERGY: 5504000 599.2681 1824.0607 1721.8262 105.7037 -211925.9483 18166.2681 0.0000 0.0000 34684.8356 -154823.9858 300.8049 -189508.8215 -154743.6610 299.8080 15.3991 44.2423 562562.1787 2.0830 2.0638 LDB: ============= START OF LOAD BALANCING ============== 14333 LDB: ============== END OF LOAD BALANCING =============== 14333 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14333.1 LDB: ============= START OF LOAD BALANCING ============== 14333.3 LDB: Largest compute 5840 load 0.022345 is 18.7% of average load 0.119369 LDB: Average compute 0.001325 is 1.1% of average load 0.119369 LDB: TIME 14333.3 LOAD: AVG 0.119369 MAX 0.159494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.703 MB LDB: TIME 14333.3 LOAD: AVG 0.119369 MAX 0.159494 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.723 MB LDB: TIME 14333.3 LOAD: AVG 0.119369 MAX 0.159494 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.723 MB LDB: ============== END OF LOAD BALANCING =============== 14333.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14333.3 PRESSURE: 5505000 -127.526 -158.668 48.9021 -158.667 121.558 95.9165 48.9012 95.9172 -38.6154 GPRESSURE: 5505000 -115.199 -168.082 10.4627 -90.7764 136.054 128.251 -1.7078 60.342 38.2384 PRESSAVG: 5505000 -39.9042 -20.9926 -22.289 -20.9926 30.3422 -2.16808 -22.289 -2.16813 16.6697 GPRESSAVG: 5505000 -39.9862 -20.7412 -21.9441 -20.9068 30.55 -2.08706 -22.2228 -2.61453 16.5179 TIMING: 5505000 CPU: 14331.6, 0.00257608/step Wall: 14331.6, 0.00257608/step, 3.21652 hours remaining, 211.808594 MB of memory in use. ENERGY: 5505000 576.4329 1819.3547 1734.2638 103.3912 -212025.3276 18180.3065 0.0000 0.0000 34640.0557 -154971.5227 300.4165 -189611.5784 -154879.8199 300.2800 -14.8611 19.6978 560924.2450 2.3692 2.3606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5505000 WRITING COORDINATES TO DCD FILE MD.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 80.1281 -1.82034 -198.743 -1.81892 -37.6987 43.3063 -198.744 43.3048 325.253 GPRESSURE: 5506000 122.686 25.9242 -260.988 -40.6577 -41.1259 -5.00023 -192.328 -11.553 395.829 PRESSAVG: 5506000 -7.06306 24.6631 0.782706 24.663 7.01113 -1.28907 0.782688 -1.28903 -3.48358 GPRESSAVG: 5506000 -7.13943 24.4565 0.593713 24.2433 7.09555 -1.09621 0.723368 -1.26529 -3.39371 TIMING: 5506000 CPU: 14334.2, 0.00257275/step Wall: 14334.2, 0.00257275/step, 3.21165 hours remaining, 212.007812 MB of memory in use. ENERGY: 5506000 609.0232 1795.8424 1723.3987 103.0979 -212370.2858 18392.0133 0.0000 0.0000 34725.8317 -155021.0786 301.1604 -189746.9102 -154928.3069 300.1574 122.5608 159.1295 562177.1833 -1.1785 -1.1459 PRESSURE: 5507000 119.198 120.211 33.1565 120.212 55.1307 -14.9119 33.1566 -14.9139 -30.0732 GPRESSURE: 5507000 165.137 10.4458 10.3034 157.283 103.623 15.5738 31.3403 -34.8809 -23.0476 PRESSAVG: 5507000 5.70955 5.83352 -26.8177 5.8335 -23.0686 0.113938 -26.8176 0.11392 -2.20839 GPRESSAVG: 5507000 5.83012 5.73546 -27.1366 5.52804 -23.3039 0.352785 -26.3024 -0.00382911 -2.06923 TIMING: 5507000 CPU: 14336.7, 0.00255773/step Wall: 14336.7, 0.00255773/step, 3.1922 hours remaining, 212.007812 MB of memory in use. ENERGY: 5507000 620.9005 1828.5114 1758.0951 94.9171 -212566.3115 18326.4780 0.0000 0.0000 34451.2914 -155486.1182 298.7795 -189937.4095 -155387.2369 299.3939 48.0851 81.9040 561416.3768 -6.5225 -6.5143 PRESSURE: 5508000 -174.425 -193.207 18.3332 -193.207 -5.07274 -44.1824 18.3332 -44.1826 304.031 GPRESSURE: 5508000 -110.711 -163.371 208.952 -149.553 -9.59148 -118.308 -151.405 84.2649 342.696 PRESSAVG: 5508000 -4.28853 -5.41617 19.0786 -5.4162 15.2653 -6.86812 19.0785 -6.8681 -16.6512 GPRESSAVG: 5508000 -4.04463 -5.51679 19.0282 -5.17886 15.4397 -7.00021 19.1102 -6.92402 -16.8387 TIMING: 5508000 CPU: 14339.3, 0.0025633/step Wall: 14339.3, 0.0025633/step, 3.19842 hours remaining, 212.007812 MB of memory in use. ENERGY: 5508000 599.1397 1745.1260 1750.6722 97.4044 -212341.1171 18136.8877 0.0000 0.0000 34564.0762 -155447.8110 299.7576 -190011.8871 -155354.1171 299.0703 41.5109 74.1313 559793.4038 -1.8915 -1.8145 LDB: ============= START OF LOAD BALANCING ============== 14343.3 LDB: ============== END OF LOAD BALANCING =============== 14343.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14343.3 LDB: ============= START OF LOAD BALANCING ============== 14343.6 LDB: Largest compute 5840 load 0.021720 is 18.2% of average load 0.119366 LDB: Average compute 0.001330 is 1.1% of average load 0.119366 LDB: TIME 14343.6 LOAD: AVG 0.119366 MAX 0.160592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 14343.6 LOAD: AVG 0.119366 MAX 0.160592 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.762 MB LDB: TIME 14343.6 LOAD: AVG 0.119366 MAX 0.160592 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.762 MB LDB: ============== END OF LOAD BALANCING =============== 14343.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14343.6 PRESSURE: 5509000 -165.168 -34.7456 -74.6721 -34.7466 -72.1975 -44.4291 -74.6724 -44.4285 -156.347 GPRESSURE: 5509000 -125.046 -6.61521 -88.9496 -75.5667 -100.115 -46.1122 -25.3131 -164.015 -69.592 PRESSAVG: 5509000 1.57208 18.7699 -30.119 18.7699 -4.79262 -5.16716 -30.119 -5.16711 1.46864 GPRESSAVG: 5509000 1.41364 18.8312 -30.0277 18.5458 -4.57406 -5.01813 -30.4089 -4.9797 1.51324 TIMING: 5509000 CPU: 14341.9, 0.00257584/step Wall: 14341.9, 0.00257584/step, 3.21335 hours remaining, 210.273438 MB of memory in use. ENERGY: 5509000 592.5935 1806.4200 1721.0579 93.2768 -212314.9626 18151.8806 0.0000 0.0000 34216.7194 -155733.0145 296.7451 -189949.7339 -155639.6021 299.1489 -131.2376 -98.2510 561394.6355 -0.5840 -0.5491 PRESSURE: 5510000 204.087 -10.3493 15.9379 -10.3496 -47.5105 78.318 15.9378 78.3182 -125.32 GPRESSURE: 5510000 232.942 6.82303 8.33935 -32.6514 -8.85076 85.0246 52.5217 61.1339 -85.6611 PRESSAVG: 5510000 -8.25 -11.7533 3.79687 -11.7534 12.1867 22.6763 3.79688 22.6763 -1.40903 GPRESSAVG: 5510000 -8.03069 -11.5349 3.93948 -11.46 12.0439 22.6873 3.87626 22.3765 -1.41531 TIMING: 5510000 CPU: 14344.4, 0.00256213/step Wall: 14344.4, 0.00256213/step, 3.19555 hours remaining, 210.273438 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: 5510000 576.3122 1787.3802 1727.5100 94.5075 -212753.5436 18408.5545 0.0000 0.0000 34410.6156 -155748.6637 298.4267 -190159.2793 -155650.1843 298.9307 10.4188 46.1433 561379.0276 0.8426 0.8660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5510000 WRITING COORDINATES TO DCD FILE MD.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 -256.731 9.60416 -7.37874 9.60316 -87.5858 174.895 -7.37882 174.896 -54.5308 GPRESSURE: 5511000 -200.298 -10.2509 24.1971 31.0725 -48.2969 204.033 34.3382 61.9913 -41.0398 PRESSAVG: 5511000 25.8713 6.43138 -0.253852 6.43138 -15.9423 -13.5678 -0.253891 -13.5678 -8.36403 GPRESSAVG: 5511000 25.7525 7.0155 -0.212362 6.58464 -15.7338 -13.8684 -0.349341 -13.3793 -8.32194 TIMING: 5511000 CPU: 14347.2, 0.00279116/step Wall: 14347.2, 0.00279116/step, 3.48042 hours remaining, 210.273438 MB of memory in use. ENERGY: 5511000 603.2404 1735.3843 1746.0983 98.7321 -212744.8871 18389.6774 0.0000 0.0000 34297.0367 -155874.7179 297.4417 -190171.7546 -155771.8992 298.1502 -132.9493 -96.5448 561626.9009 0.5217 0.5656 PRESSURE: 5512000 -101.331 -58.0572 -115.15 -58.0578 -121.006 36.8563 -115.15 36.8564 -25.4745 GPRESSURE: 5512000 -81.441 -5.47163 -178.82 -39.9328 -102.802 94.0167 -103.185 17.0127 26.9199 PRESSAVG: 5512000 -8.22466 27.6304 -21.9671 27.6304 -2.02646 -6.10718 -21.9671 -6.10722 2.77558 GPRESSAVG: 5512000 -8.33703 27.034 -22.0513 27.6656 -2.0697 -6.02797 -21.8551 -5.85339 2.71764 TIMING: 5512000 CPU: 14349.8, 0.00255917/step Wall: 14349.8, 0.00255917/step, 3.19043 hours remaining, 210.273438 MB of memory in use. ENERGY: 5512000 639.6695 1838.4550 1743.5275 104.5661 -212809.7552 18248.0668 0.0000 0.0000 34311.4062 -155924.0640 297.5663 -190235.4702 -155831.2706 297.6620 -82.6039 -52.4409 560795.4376 -2.4918 -2.5630 LDB: ============= START OF LOAD BALANCING ============== 14353.8 LDB: ============== END OF LOAD BALANCING =============== 14353.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14353.8 LDB: ============= START OF LOAD BALANCING ============== 14354.1 LDB: Largest compute 5840 load 0.024291 is 20.4% of average load 0.119288 LDB: Average compute 0.001332 is 1.1% of average load 0.119288 LDB: TIME 14354.1 LOAD: AVG 0.119288 MAX 0.160179 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.32 MB LDB: TIME 14354.1 LOAD: AVG 0.119288 MAX 0.160179 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.52 MB LDB: TIME 14354.1 LOAD: AVG 0.119288 MAX 0.160179 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.52 MB LDB: ============== END OF LOAD BALANCING =============== 14354.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14354.1 PRESSURE: 5513000 -16.6126 -47.8012 -94.2375 -47.8011 -239.781 -10.9315 -94.2373 -10.933 -30.0822 GPRESSURE: 5513000 44.1291 44.9087 -77.7143 -117.201 -252.415 -75.357 -99.667 41.3201 4.1017 PRESSAVG: 5513000 28.6971 -7.50816 -10.9053 -7.50818 -20.6189 2.67828 -10.9053 2.67828 7.51083 GPRESSAVG: 5513000 28.5648 -7.41266 -11.1132 -7.77202 -20.6502 2.74882 -10.9895 2.78587 7.41155 TIMING: 5513000 CPU: 14352.3, 0.00256864/step Wall: 14352.3, 0.00256864/step, 3.20152 hours remaining, 210.582031 MB of memory in use. ENERGY: 5513000 633.9062 1820.8038 1717.6745 109.9428 -212937.9282 18276.3741 0.0000 0.0000 34250.6626 -156128.5641 297.0395 -190379.2267 -156041.0501 297.0146 -95.4918 -68.0614 560965.6523 5.1963 5.1087 PRESSURE: 5514000 62.5328 -23.0887 -21.4623 -23.0868 9.55093 86.4714 -21.4621 86.473 -145.572 GPRESSURE: 5514000 86.8328 3.45194 59.9422 11.4744 19.7411 157.254 -76.959 19.0466 -92.323 PRESSAVG: 5514000 24.2843 -12.0935 10.1669 -12.0935 -19.1154 10.1416 10.1669 10.1415 10.6386 GPRESSAVG: 5514000 24.3073 -11.9539 10.4352 -12.0605 -19.4355 10.1458 9.70367 10.1825 10.8981 TIMING: 5514000 CPU: 14354.9, 0.00256088/step Wall: 14354.9, 0.00256088/step, 3.19114 hours remaining, 210.582031 MB of memory in use. ENERGY: 5514000 602.0254 1817.1486 1749.7944 96.4077 -212589.0737 18364.4408 0.0000 0.0000 34318.2280 -155641.0287 297.6255 -189959.2566 -155550.6425 297.5877 -24.4961 4.7503 561729.0673 5.2692 5.2566 PRESSURE: 5515000 -89.4934 30.4149 -59.7766 30.4157 -259.428 -156.689 -59.776 -156.688 -312.799 GPRESSURE: 5515000 -53.1479 31.2046 -164.674 40.8267 -265.869 -144.21 -36.5677 -195.304 -254.612 PRESSAVG: 5515000 -19.4674 12.9462 14.4848 12.9462 3.82431 -8.48716 14.4848 -8.48716 10.5078 GPRESSAVG: 5515000 -19.1892 12.6206 13.93 13.2995 4.03152 -8.09592 14.9745 -9.06796 10.182 TIMING: 5515000 CPU: 14357.5, 0.00255308/step Wall: 14357.5, 0.00255308/step, 3.18072 hours remaining, 210.582031 MB of memory in use. ENERGY: 5515000 592.3964 1759.6094 1748.9707 107.3531 -212167.7118 18005.2564 0.0000 0.0000 34530.9302 -155423.1956 299.4701 -189954.1258 -155326.8849 299.0455 -220.5736 -191.2099 561754.7277 -1.7118 -1.6586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5515000 WRITING COORDINATES TO DCD FILE MD.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 115.743 152.061 93.3365 152.06 124.17 101.579 93.3372 101.579 101.653 GPRESSURE: 5516000 110.976 138.783 137.48 159.407 138.959 131.238 7.30297 82.4735 182.735 PRESSAVG: 5516000 -3.65657 5.5365 2.1415 5.53648 10.6545 6.44754 2.14152 6.44749 4.13043 GPRESSAVG: 5516000 -3.64699 5.38298 2.37919 5.57215 10.6667 6.48205 2.16038 6.20055 3.81254 TIMING: 5516000 CPU: 14360.1, 0.00260994/step Wall: 14360.1, 0.00260994/step, 3.25083 hours remaining, 210.582031 MB of memory in use. ENERGY: 5516000 597.7701 1772.4054 1749.4328 118.7074 -212757.1246 18644.4712 0.0000 0.0000 34561.0450 -155313.2926 299.7313 -189874.3376 -155220.1065 299.1982 113.8555 144.2232 562073.6509 3.7095 3.6108 LDB: ============= START OF LOAD BALANCING ============== 14364.1 LDB: ============== END OF LOAD BALANCING =============== 14364.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14364.1 LDB: ============= START OF LOAD BALANCING ============== 14364.4 LDB: Largest compute 5839 load 0.023127 is 19.4% of average load 0.119300 LDB: Average compute 0.001328 is 1.1% of average load 0.119300 LDB: TIME 14364.4 LOAD: AVG 0.1193 MAX 0.160611 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.84 MB LDB: TIME 14364.4 LOAD: AVG 0.1193 MAX 0.160611 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.039 MB LDB: TIME 14364.4 LOAD: AVG 0.1193 MAX 0.160611 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14364.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14364.4 PRESSURE: 5517000 107.881 14.4646 -112.705 14.4645 63.9092 39.4279 -112.706 39.4273 -10.5287 GPRESSURE: 5517000 187.353 -52.4942 -171.088 -14.4191 63.6182 -41.5552 -43.2427 129.296 7.20786 PRESSAVG: 5517000 -37.2486 1.54982 14.4437 1.54983 34.7944 -21.7799 14.4436 -21.78 -15.7888 GPRESSAVG: 5517000 -37.0963 1.66991 14.5279 1.2788 34.5148 -21.5833 14.0362 -21.321 -15.7321 TIMING: 5517000 CPU: 14362.6, 0.00256569/step Wall: 14362.6, 0.00256569/step, 3.195 hours remaining, 210.785156 MB of memory in use. ENERGY: 5517000 602.4997 1803.9682 1751.9412 113.1003 -212437.9685 18409.9972 0.0000 0.0000 34442.4062 -155314.0558 298.7024 -189756.4620 -155220.1012 299.0340 53.7538 86.0596 562384.3072 -6.0810 -6.1045 PRESSURE: 5518000 108.126 -169.056 -62.7377 -169.055 199.493 -89.7475 -62.7369 -89.7473 -32.8808 GPRESSURE: 5518000 149.981 -60.7933 -85.3968 -177.294 217.876 -67.9232 33.8613 -122.237 14.0787 PRESSAVG: 5518000 -45.1194 -11.26 29.6189 -11.26 26.136 0.725003 29.6189 0.724988 19.0432 GPRESSAVG: 5518000 -45.2018 -11.2964 29.9766 -10.7789 26.1548 0.526688 29.4076 0.466068 19.0517 TIMING: 5518000 CPU: 14365.2, 0.00255615/step Wall: 14365.2, 0.00255615/step, 3.18241 hours remaining, 210.785156 MB of memory in use. ENERGY: 5518000 590.0207 1705.7638 1738.9696 117.0996 -212155.0068 18300.3613 0.0000 0.0000 34350.8154 -155351.9766 297.9081 -189702.7919 -155251.0445 299.6924 91.5795 127.3120 559856.5217 0.0200 0.0016 PRESSURE: 5519000 -366.248 -133.441 100.208 -133.441 -307.657 68.3734 100.209 68.3736 -107.203 GPRESSURE: 5519000 -342.458 -170.354 230.066 -73.6539 -264.16 102.338 34.574 54.5353 -60.3467 PRESSAVG: 5519000 -18.5644 13.4752 20.9164 13.4752 -28.1473 -23.2697 20.9164 -23.2697 46.8083 GPRESSAVG: 5519000 -18.5242 13.2269 20.8975 13.6419 -27.9905 -22.7138 21.0606 -23.4801 46.6233 TIMING: 5519000 CPU: 14367.8, 0.00256659/step Wall: 14367.8, 0.00256659/step, 3.19469 hours remaining, 210.785156 MB of memory in use. ENERGY: 5519000 615.7311 1779.0169 1726.4131 89.2650 -211787.1703 17750.7599 0.0000 0.0000 34546.1763 -155279.8080 299.6024 -189825.9843 -155189.5009 299.6500 -260.3695 -222.3216 560824.6551 0.0322 0.0362 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5520000 WRITING COORDINATES TO RESTART FILE AT STEP 5520000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5520000 98.9882 31.0328 24.3804 31.0335 -6.18543 -62.3118 24.3795 -62.3125 32.0346 GPRESSURE: 5520000 122.951 29.9897 30.1736 44.2132 44.4803 -97.7417 140.786 -96.2038 50.7405 PRESSAVG: 5520000 -4.5958 14.3938 1.71226 14.3938 15.6031 -7.18503 1.71226 -7.185 1.40597 GPRESSAVG: 5520000 -4.51774 14.9418 1.89359 13.7389 15.4013 -7.79913 1.94638 -7.21848 1.51342 TIMING: 5520000 CPU: 14370.3, 0.00258505/step Wall: 14370.3, 0.00258505/step, 3.21695 hours remaining, 210.910156 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: 5520000 598.9639 1758.5418 1748.1161 100.2023 -212160.6630 18248.4246 0.0000 0.0000 34482.7732 -155223.6411 299.0525 -189706.4142 -155137.2983 299.4141 41.6125 72.7240 561225.6120 4.1378 4.1323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5520000 WRITING VELOCITIES TO RESTART FILE AT STEP 5520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14374.4 LDB: ============== END OF LOAD BALANCING =============== 14374.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14374.4 LDB: ============= START OF LOAD BALANCING ============== 14374.6 LDB: Largest compute 5840 load 0.024779 is 20.8% of average load 0.119257 LDB: Average compute 0.001329 is 1.1% of average load 0.119257 LDB: TIME 14374.6 LOAD: AVG 0.119257 MAX 0.15813 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.965 MB LDB: TIME 14374.6 LOAD: AVG 0.119257 MAX 0.15813 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.184 MB LDB: TIME 14374.6 LOAD: AVG 0.119257 MAX 0.15813 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14374.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14374.7 PRESSURE: 5521000 133.895 -41.6883 -44.3205 -41.6886 -54.0255 -133.132 -44.3217 -133.134 210.563 GPRESSURE: 5521000 190.926 -125.106 17.6293 6.97068 -24.6508 -164.383 -106.471 -22.25 211.542 PRESSAVG: 5521000 13.331 32.1455 -29.2618 32.1455 8.71067 1.79958 -29.2618 1.79957 -24.8733 GPRESSAVG: 5521000 13.2904 31.3694 -29.7667 32.5999 8.86289 1.72879 -29.3415 1.84303 -24.8892 TIMING: 5521000 CPU: 14372.9, 0.00258455/step Wall: 14372.9, 0.00258455/step, 3.21561 hours remaining, 211.351562 MB of memory in use. ENERGY: 5521000 616.7655 1744.6467 1746.7007 96.3519 -212503.8775 18557.6914 0.0000 0.0000 34400.4841 -155341.2372 298.3388 -189741.7213 -155241.8450 299.1517 96.8108 125.9393 563748.4019 -0.9439 -0.9120 PRESSURE: 5522000 -277.079 25.79 -48.0481 25.7911 -397.297 9.256 -48.0476 9.25493 -12.1395 GPRESSURE: 5522000 -246.887 -51.3393 12.989 100.566 -361.015 -28.0228 31.2737 79.7894 11.4426 PRESSAVG: 5522000 31.7491 -28.3915 2.58926 -28.3915 -35.0111 -1.98171 2.58928 -1.98177 5.33594 GPRESSAVG: 5522000 31.859 -27.8176 2.87666 -28.4431 -35.0736 -1.6273 2.53826 -2.24101 5.4662 TIMING: 5522000 CPU: 14375.5, 0.00256709/step Wall: 14375.5, 0.00256709/step, 3.19317 hours remaining, 211.351562 MB of memory in use. ENERGY: 5522000 608.9157 1739.7908 1752.8047 103.0418 -212410.7210 18187.1357 0.0000 0.0000 34547.6116 -155471.4208 299.6148 -190019.0324 -155377.8225 299.1578 -228.8384 -198.8200 563130.4852 0.6913 0.7505 PRESSURE: 5523000 129.849 -79.0818 -173.587 -79.0798 -67.7794 11.7118 -173.588 11.7109 -24.7364 GPRESSURE: 5523000 187.975 -37.5319 -137.195 -136.324 -37.6107 37.485 -184.015 2.94949 -9.64915 PRESSAVG: 5523000 5.89014 -23.437 31.3072 -23.437 -10.0596 3.73681 31.3071 3.73684 -2.02963 GPRESSAVG: 5523000 6.04829 -23.4172 30.939 -23.0371 -10.0162 3.70357 31.8547 4.04928 -2.01895 TIMING: 5523000 CPU: 14378.1, 0.0025607/step Wall: 14378.1, 0.0025607/step, 3.18451 hours remaining, 211.351562 MB of memory in use. ENERGY: 5523000 589.7182 1755.1579 1725.0153 102.1993 -212631.4336 18545.2895 0.0000 0.0000 34464.9626 -155449.0907 298.8980 -189914.0534 -155356.7471 298.7732 12.4444 46.9049 563402.8593 -2.0664 -1.9956 PRESSURE: 5524000 -368.869 114.536 -9.63019 114.536 26.3239 -95.9612 -9.6301 -95.9606 51.0206 GPRESSURE: 5524000 -280.919 84.9638 -105.74 142.975 57.4908 -133.994 94.949 -56.1768 36.6235 PRESSAVG: 5524000 27.0318 41.3962 -0.472761 41.3962 22.8053 31.106 -0.472755 31.1059 -41.597 GPRESSAVG: 5524000 26.9861 41.3539 -0.185376 41.3396 22.9081 30.7329 -0.958292 30.8568 -41.4876 TIMING: 5524000 CPU: 14380.6, 0.00255827/step Wall: 14380.6, 0.00255827/step, 3.18078 hours remaining, 211.351562 MB of memory in use. ENERGY: 5524000 600.1060 1798.4621 1724.8870 105.7690 -211923.1558 17932.8316 0.0000 0.0000 34430.3962 -155330.7040 298.5983 -189761.1002 -155244.3349 299.6317 -97.1747 -62.2683 561643.4514 2.7467 2.8022 LDB: ============= START OF LOAD BALANCING ============== 14384.6 LDB: ============== END OF LOAD BALANCING =============== 14384.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14384.6 LDB: ============= START OF LOAD BALANCING ============== 14384.9 LDB: Largest compute 5840 load 0.024372 is 20.4% of average load 0.119262 LDB: Average compute 0.001323 is 1.1% of average load 0.119262 LDB: TIME 14384.9 LOAD: AVG 0.119262 MAX 0.162778 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.379 MB LDB: TIME 14384.9 LOAD: AVG 0.119262 MAX 0.162778 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: TIME 14384.9 LOAD: AVG 0.119262 MAX 0.162778 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.379 MB LDB: ============== END OF LOAD BALANCING =============== 14384.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14384.9 PRESSURE: 5525000 -79.0218 83.8644 -64.9511 83.8639 -322.447 -45.6288 -64.9514 -45.628 66.7584 GPRESSURE: 5525000 -62.6995 71.4538 -60.1251 134.126 -250.945 -6.9684 -52.8468 17.0879 80.5899 PRESSAVG: 5525000 -16.5611 8.76547 -17.1369 8.76545 0.811292 7.84196 -17.1368 7.842 -4.89481 GPRESSAVG: 5525000 -16.9345 8.91217 -17.523 8.55014 0.918825 8.29081 -16.8139 7.42685 -4.85141 TIMING: 5525000 CPU: 14383.2, 0.00257774/step Wall: 14383.2, 0.00257774/step, 3.20427 hours remaining, 211.468750 MB of memory in use. ENERGY: 5525000 616.2958 1839.4025 1730.6840 105.4546 -212121.7150 18073.9751 0.0000 0.0000 34535.7973 -155220.1057 299.5123 -189755.9030 -155134.0376 298.8672 -111.5700 -77.6847 562808.8642 -6.8815 -6.9557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5525000 WRITING COORDINATES TO DCD FILE MD.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 121.124 83.3463 14.0465 83.3461 -144.785 -93.6511 14.0471 -93.6493 -165.264 GPRESSURE: 5526000 141.646 171.62 -31.9667 35.0392 -129.83 -91.8763 23.8601 -100.829 -109.337 PRESSAVG: 5526000 14.6003 -8.2757 -9.37236 -8.27576 -8.3832 -12.6567 -9.37236 -12.6567 8.35199 GPRESSAVG: 5526000 14.6093 -8.5281 -9.06542 -8.42806 -8.61698 -12.9446 -9.41725 -11.9948 8.4707 TIMING: 5526000 CPU: 14385.8, 0.00258816/step Wall: 14385.8, 0.00258816/step, 3.21651 hours remaining, 211.593750 MB of memory in use. ENERGY: 5526000 613.2298 1792.7362 1742.2621 98.2461 -212321.5483 18097.9307 0.0000 0.0000 34569.4804 -155407.6630 299.8045 -189977.1435 -155313.5287 299.3215 -62.9749 -32.5070 561003.6830 4.8563 4.8210 PRESSURE: 5527000 41.1322 31.1371 20.4562 31.1378 -98.7569 169.186 20.456 169.186 3.13364 GPRESSURE: 5527000 25.2794 78.7284 -16.4758 45.06 -55.8498 213.729 63.3443 171.333 53.7571 PRESSAVG: 5527000 -26.2945 -18.2529 -13.7852 -18.2529 13.761 -1.76211 -13.7852 -1.76218 12.27 GPRESSAVG: 5527000 -26.0988 -17.8727 -13.5769 -17.9918 13.666 -1.21333 -13.8965 -1.93707 12.2852 TIMING: 5527000 CPU: 14388.3, 0.00256375/step Wall: 14388.3, 0.00256375/step, 3.18546 hours remaining, 211.593750 MB of memory in use. ENERGY: 5527000 614.6977 1811.0093 1756.4568 105.2821 -212520.5010 18300.7919 0.0000 0.0000 34379.1417 -155553.1214 298.1537 -189932.2631 -155461.9664 298.1920 -18.1637 7.7289 562107.7852 -0.0878 -0.0492 PRESSURE: 5528000 75.9718 90.8272 -4.26488 90.8259 -344.813 -72.4381 -4.26421 -72.4378 -133.391 GPRESSURE: 5528000 79.624 131.321 -61.1729 105.667 -305.807 -2.5975 24.1529 -120.083 -72.4802 PRESSAVG: 5528000 5.94089 0.989988 18.5881 0.989995 -17.6924 -14.5653 18.588 -14.5653 18.4408 GPRESSAVG: 5528000 6.16879 1.04118 18.951 0.909635 -17.4496 -15.2113 18.7264 -14.3888 17.8652 TIMING: 5528000 CPU: 14390.9, 0.00256148/step Wall: 14390.9, 0.00256148/step, 3.18192 hours remaining, 211.593750 MB of memory in use. ENERGY: 5528000 603.8903 1722.4832 1722.5473 89.5929 -211929.1274 17945.6482 0.0000 0.0000 34283.7720 -155561.1934 297.3266 -189844.9654 -155467.6936 297.9880 -134.0774 -99.5546 561132.7238 2.2297 2.1948 LDB: ============= START OF LOAD BALANCING ============== 14394.9 LDB: ============== END OF LOAD BALANCING =============== 14394.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14394.9 LDB: ============= START OF LOAD BALANCING ============== 14395.2 LDB: Largest compute 5840 load 0.024114 is 20.2% of average load 0.119321 LDB: Average compute 0.001329 is 1.1% of average load 0.119321 LDB: TIME 14395.2 LOAD: AVG 0.119321 MAX 0.163379 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 14395.2 LOAD: AVG 0.119321 MAX 0.163379 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: TIME 14395.2 LOAD: AVG 0.119321 MAX 0.163379 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14395.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14395.2 PRESSURE: 5529000 177.453 38.8835 79.5777 38.8841 -59.989 -165.49 79.5775 -165.488 232.092 GPRESSURE: 5529000 240.087 8.38218 8.5187 0.91901 13.4786 -252.036 101.515 -90.5243 187.104 PRESSAVG: 5529000 -17.0825 7.45511 -19.8294 7.45511 8.53024 -5.74759 -19.8294 -5.74761 1.70016 GPRESSAVG: 5529000 -17.0011 7.68039 -20.277 7.21278 8.25853 -5.52001 -19.8105 -5.64367 1.80206 TIMING: 5529000 CPU: 14393.5, 0.00256589/step Wall: 14393.5, 0.00256589/step, 3.18669 hours remaining, 212.324219 MB of memory in use. ENERGY: 5529000 567.9732 1788.3247 1729.3335 104.0816 -212698.8474 18433.8990 0.0000 0.0000 34217.0160 -155858.2195 296.7477 -190075.2355 -155769.6240 298.2984 116.5187 146.8898 561758.4374 -2.2840 -2.3135 PRESSURE: 5530000 59.5779 -181.236 29.0036 -181.236 106.779 -120.762 29.0038 -120.762 21.6616 GPRESSURE: 5530000 94.4659 -117.803 -22.9866 -141.334 134.033 -110.447 -1.08443 -51.0183 62.0228 PRESSAVG: 5530000 18.584 -1.22703 -33.3643 -1.22701 -15.5602 3.12688 -33.3642 3.12688 -4.28461 GPRESSAVG: 5530000 18.5235 -1.42802 -33.157 -1.15595 -15.4107 3.34235 -33.1825 3.08073 -4.0399 TIMING: 5530000 CPU: 14396, 0.0025593/step Wall: 14396, 0.0025593/step, 3.1778 hours remaining, 212.324219 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: 5530000 573.2943 1769.3017 1713.9645 106.1809 -212495.9318 18352.2098 0.0000 0.0000 34556.8065 -155424.1742 299.6945 -189980.9806 -155327.1719 298.3927 62.6728 96.8405 561351.7318 -0.4203 -0.3090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5530000 WRITING COORDINATES TO DCD FILE MD.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 -82.0635 99.341 22.9615 99.342 -482.329 -71.87 22.9616 -71.8689 -72.4474 GPRESSURE: 5531000 -92.308 -0.436007 81.0381 92.4835 -424.227 -22.4773 -31.1997 -138.676 -33.5567 PRESSAVG: 5531000 -17.269 24.2427 19.7596 24.2427 -5.48333 -15.3511 19.7596 -15.3512 8.48955 GPRESSAVG: 5531000 -17.5706 24.5222 19.8476 23.9796 -5.54641 -15.2727 19.6001 -15.5515 8.8772 TIMING: 5531000 CPU: 14398.7, 0.00266243/step Wall: 14398.7, 0.00266243/step, 3.30511 hours remaining, 212.324219 MB of memory in use. ENERGY: 5531000 607.7591 1716.4167 1734.8402 104.2757 -212287.3761 18062.9496 0.0000 0.0000 34617.2328 -155443.9021 300.2186 -190061.1349 -155352.7971 299.1501 -212.2799 -183.3639 563752.5886 -4.7543 -4.7466 PRESSURE: 5532000 -97.9143 66.8416 204.171 66.8419 4.54577 -56.92 204.172 -56.9193 -17.0554 GPRESSURE: 5532000 -26.8961 102.104 242.145 34.2608 -4.84735 40.2082 191.269 -77.8274 20.5769 PRESSAVG: 5532000 -3.05992 -3.59209 14.1216 -3.59208 25.8794 -3.41245 14.1216 -3.41245 -24.4867 GPRESSAVG: 5532000 -3.15108 -3.54122 14.2828 -3.49628 25.9825 -3.64015 14.2423 -3.22151 -24.4439 TIMING: 5532000 CPU: 14401.3, 0.0025691/step Wall: 14401.3, 0.0025691/step, 3.18854 hours remaining, 212.324219 MB of memory in use. ENERGY: 5532000 581.0764 1797.1955 1748.6216 99.8529 -212219.0208 18176.3484 0.0000 0.0000 34569.6836 -155246.2423 299.8062 -189815.9260 -155154.5019 299.0635 -36.8080 -3.7222 561688.6838 -0.5557 -0.5375 LDB: ============= START OF LOAD BALANCING ============== 14405.3 LDB: ============== END OF LOAD BALANCING =============== 14405.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14405.3 LDB: ============= START OF LOAD BALANCING ============== 14405.6 LDB: Largest compute 5840 load 0.025075 is 21.0% of average load 0.119305 LDB: Average compute 0.001335 is 1.1% of average load 0.119305 LDB: TIME 14405.6 LOAD: AVG 0.119305 MAX 0.162955 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.098 MB LDB: TIME 14405.6 LOAD: AVG 0.119305 MAX 0.162955 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.098 MB LDB: TIME 14405.6 LOAD: AVG 0.119305 MAX 0.162955 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14405.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14405.6 PRESSURE: 5533000 34.3198 -74.2438 -88.02 -74.2456 -27.5919 -137.305 -88.0199 -137.305 -20.5981 GPRESSURE: 5533000 142.823 -151.037 -116.604 -103.68 -36.4183 -128.462 -105.003 -123.139 -15.94 PRESSAVG: 5533000 11.4488 -3.99728 17.5119 -3.99723 35.0907 12.7513 17.5119 12.7513 -40.4208 GPRESSAVG: 5533000 11.6872 -4.52788 17.104 -3.60799 34.8306 12.9842 17.3942 12.4514 -40.8148 TIMING: 5533000 CPU: 14403.8, 0.00258464/step Wall: 14403.8, 0.00258464/step, 3.2071 hours remaining, 210.902344 MB of memory in use. ENERGY: 5533000 608.4974 1796.9106 1744.3798 119.4718 -212383.1071 18170.5284 0.0000 0.0000 34642.4462 -155300.8728 300.4373 -189943.3191 -155206.5196 299.4104 -4.6234 30.1550 560608.3612 2.0395 1.9010 PRESSURE: 5534000 -143.869 53.4436 -55.1612 53.4443 155.983 -42.22 -55.162 -42.2205 -106.888 GPRESSURE: 5534000 -140.025 18.4664 -75.0055 7.53954 233.133 2.03364 -97.3565 -58.2209 -89.8151 PRESSAVG: 5534000 17.6692 -7.89118 2.06001 -7.89121 -13.5469 11.2515 2.05997 11.2515 -8.47 GPRESSAVG: 5534000 17.6161 -7.88974 2.39096 -7.84584 -13.8759 11.4195 2.11884 11.7679 -8.30072 TIMING: 5534000 CPU: 14406.4, 0.0025661/step Wall: 14406.4, 0.0025661/step, 3.18339 hours remaining, 210.902344 MB of memory in use. ENERGY: 5534000 611.0897 1805.9337 1752.6903 83.4151 -212095.2246 18191.4594 0.0000 0.0000 34373.9332 -155276.7033 298.1086 -189650.6365 -155185.5896 299.3985 -31.5914 1.0976 563334.8573 -1.4492 -1.5202 PRESSURE: 5535000 -309.547 -111.241 -79.1022 -111.241 135.32 149.517 -79.1028 149.517 -203.442 GPRESSURE: 5535000 -272.573 -143.468 -81.1203 -138.252 170.914 61.7278 -94.5744 203.602 -184.617 PRESSAVG: 5535000 -28.0615 -3.84435 7.41817 -3.84435 8.76805 -3.40463 7.41818 -3.40466 17.8511 GPRESSAVG: 5535000 -28.2647 -3.69526 6.8423 -3.94443 9.1752 -3.76904 7.79442 -3.32249 17.7832 TIMING: 5535000 CPU: 14409, 0.00257304/step Wall: 14409, 0.00257304/step, 3.19129 hours remaining, 210.902344 MB of memory in use. ENERGY: 5535000 594.2596 1812.2146 1741.6300 91.8169 -212161.7850 17981.9167 0.0000 0.0000 34339.6277 -155600.3194 297.8111 -189939.9471 -155516.7031 299.6814 -125.8898 -95.4255 562876.8964 -0.4808 -0.4354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5535000 WRITING COORDINATES TO DCD FILE MD.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 75.3999 69.8587 71.7885 69.8593 -198.906 -145.085 71.789 -145.088 -158.515 GPRESSURE: 5536000 64.303 79.3363 19.8608 71.3362 -112.856 -186.854 78.7112 -5.83122 -133.66 PRESSAVG: 5536000 39.978 1.28576 -20.0734 1.28578 29.2288 15.6233 -20.0735 15.6234 -63.5409 GPRESSAVG: 5536000 39.998 0.775522 -19.7597 1.54803 29.2257 15.746 -20.3563 15.4857 -63.5809 TIMING: 5536000 CPU: 14411.6, 0.00258376/step Wall: 14411.6, 0.00258376/step, 3.20386 hours remaining, 210.902344 MB of memory in use. ENERGY: 5536000 606.2415 1814.7554 1739.3301 107.2505 -212343.6268 17997.3584 0.0000 0.0000 34686.5929 -155392.0982 300.8201 -190078.6910 -155299.2228 298.4644 -94.0073 -60.7374 560274.6914 1.8887 1.8810 LDB: ============= START OF LOAD BALANCING ============== 14415.6 LDB: ============== END OF LOAD BALANCING =============== 14415.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14415.6 LDB: ============= START OF LOAD BALANCING ============== 14415.9 LDB: Largest compute 5840 load 0.025585 is 21.5% of average load 0.119267 LDB: Average compute 0.001326 is 1.1% of average load 0.119267 LDB: TIME 14415.9 LOAD: AVG 0.119267 MAX 0.164235 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.184 MB LDB: TIME 14415.9 LOAD: AVG 0.119267 MAX 0.164235 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.188 MB LDB: TIME 14415.9 LOAD: AVG 0.119267 MAX 0.164235 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14415.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14415.9 PRESSURE: 5537000 4.38418 29.8329 35.2823 29.8326 -35.0338 15.597 35.2821 15.5964 -79.6545 GPRESSURE: 5537000 74.8763 -74.8871 19.8677 156.08 -20.7755 53.7666 60.0191 -47.0998 -49.2462 PRESSAVG: 5537000 -17.8927 11.8628 -2.92181 11.8628 56.7948 -4.16784 -2.92185 -4.16789 -32.3388 GPRESSAVG: 5537000 -17.7135 12.2778 -3.12513 11.636 56.5959 -3.87739 -2.82736 -4.38381 -32.478 TIMING: 5537000 CPU: 14414.1, 0.00257963/step Wall: 14414.1, 0.00257963/step, 3.19802 hours remaining, 212.246094 MB of memory in use. ENERGY: 5537000 596.6365 1826.8249 1775.7996 93.7680 -212306.4201 18199.0139 0.0000 0.0000 34551.2458 -155263.1314 299.6463 -189814.3772 -155170.7077 299.7575 -36.7681 1.6182 561140.1136 2.1878 2.1348 PRESSURE: 5538000 132.449 134.112 -35.6714 134.112 158.374 149.817 -35.6724 149.816 580.461 GPRESSURE: 5538000 129.001 41.8757 -132.879 164.851 223.116 90.1997 -4.87384 151.28 600.738 PRESSAVG: 5538000 7.87381 15.1284 24.1113 15.1284 -8.36336 -39.2659 24.1113 -39.2659 5.49728 GPRESSAVG: 5538000 7.87351 14.882 24.0768 15.1345 -8.52638 -39.4707 24.0264 -39.1891 5.55318 TIMING: 5538000 CPU: 14416.7, 0.00256904/step Wall: 14416.7, 0.00256904/step, 3.18418 hours remaining, 212.316406 MB of memory in use. ENERGY: 5538000 563.2210 1877.3175 1721.0942 96.9662 -212802.5903 18763.6604 0.0000 0.0000 34592.2400 -155188.0910 300.0018 -189780.3309 -155096.1245 299.3469 290.4281 317.6183 561325.4389 1.6692 1.6334 PRESSURE: 5539000 150.956 147.616 -254.618 147.616 370.848 24.3322 -254.621 24.3324 -82.2906 GPRESSURE: 5539000 206.832 25.5703 -265.972 177.774 388.845 83.1382 -339.353 65.8919 -60.7131 PRESSAVG: 5539000 -15.7138 -7.69676 13.7592 -7.69678 -8.1923 5.03904 13.7591 5.03905 26.9368 GPRESSAVG: 5539000 -15.9103 -7.81263 13.7885 -7.31135 -8.00675 5.33802 13.7352 4.83073 26.775 TIMING: 5539000 CPU: 14419.3, 0.00256335/step Wall: 14419.3, 0.00256335/step, 3.17642 hours remaining, 212.316406 MB of memory in use. ENERGY: 5539000 610.5553 1785.8962 1715.8903 97.4791 -212587.9016 18546.9932 0.0000 0.0000 34586.0593 -155245.0281 299.9482 -189831.0874 -155145.3115 299.9152 146.5046 178.3213 560681.3132 1.0102 0.9526 WRITING COORDINATES TO DCD FILE MD.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 -285.373 106.99 -159.123 106.991 -199.866 48.6771 -159.124 48.675 -449.663 GPRESSURE: 5540000 -270.485 138.661 -170.195 4.9846 -137.497 124.687 -181.091 26.5628 -426.465 PRESSAVG: 5540000 5.79671 41.1946 -10.7093 41.1946 26.8252 9.74493 -10.7093 9.74493 -25.2005 GPRESSAVG: 5540000 5.85042 41.4799 -10.488 40.8446 26.6355 9.35694 -10.9352 9.97306 -25.0288 TIMING: 5540000 CPU: 14421.9, 0.00258298/step Wall: 14421.9, 0.00258298/step, 3.20002 hours remaining, 212.445312 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: 5540000 606.4824 1779.4799 1727.3611 94.2134 -211717.3302 17907.2850 0.0000 0.0000 34741.4920 -154861.0163 301.2962 -189602.5083 -154762.0535 300.6048 -311.6340 -278.1489 564642.0885 2.4738 2.4857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5540000 LDB: ============= START OF LOAD BALANCING ============== 14425.9 LDB: ============== END OF LOAD BALANCING =============== 14425.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14425.9 LDB: ============= START OF LOAD BALANCING ============== 14426.2 LDB: Largest compute 5840 load 0.023028 is 19.3% of average load 0.119313 LDB: Average compute 0.001335 is 1.1% of average load 0.119313 LDB: TIME 14426.2 LOAD: AVG 0.119313 MAX 0.162435 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.586 MB LDB: TIME 14426.2 LOAD: AVG 0.119313 MAX 0.162435 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.73 MB LDB: TIME 14426.2 LOAD: AVG 0.119313 MAX 0.162435 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.73 MB LDB: ============== END OF LOAD BALANCING =============== 14426.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14426.2 PRESSURE: 5541000 -118.957 -174.684 -7.36515 -174.685 -43.2194 -194.38 -7.36529 -194.381 26.7501 GPRESSURE: 5541000 -64.6715 -175.027 -30.7427 -157.268 -24.8671 -172.649 6.4057 -180.665 52.9052 PRESSAVG: 5541000 -8.59788 -6.55008 -29.3352 -6.55005 -5.86963 -3.46875 -29.3352 -3.46877 -6.71194 GPRESSAVG: 5541000 -8.61591 -6.72222 -29.5655 -6.71497 -5.7548 -3.19346 -28.7864 -3.65594 -7.13814 TIMING: 5541000 CPU: 14424.4, 0.00257618/step Wall: 14424.4, 0.00257618/step, 3.19088 hours remaining, 210.875000 MB of memory in use. ENERGY: 5541000 606.5215 1755.8885 1713.2983 95.0543 -212290.3960 18256.9616 0.0000 0.0000 34368.6808 -155493.9910 298.0630 -189862.6718 -155405.1892 299.6976 -45.1420 -12.2111 561948.3421 -7.0598 -7.1696 PRESSURE: 5542000 -132.399 50.9105 -14.4651 50.9113 -63.7583 65.3553 -14.4658 65.3552 148.387 GPRESSURE: 5542000 -100.739 99.1633 82.1007 9.8956 -48.4617 52.0728 -17.8943 61.2457 205.849 PRESSAVG: 5542000 -7.90525 4.26815 -26.6465 4.26821 -11.9468 1.86881 -26.6465 1.86879 22.8814 GPRESSAVG: 5542000 -7.88551 4.24816 -26.8475 4.15304 -11.8185 2.14326 -26.7414 1.64488 23.0456 TIMING: 5542000 CPU: 14427, 0.00255979/step Wall: 14427, 0.00255979/step, 3.16987 hours remaining, 211.074219 MB of memory in use. ENERGY: 5542000 578.3286 1796.3833 1748.4026 111.6137 -212229.6860 18215.9910 0.0000 0.0000 34377.4262 -155401.5406 298.1389 -189778.9667 -155304.2530 298.6832 -15.9233 18.8829 561850.4194 1.0098 1.1139 PRESSURE: 5543000 -367.017 -64.0051 46.4531 -64.0037 14.868 -30.9895 46.4543 -30.9899 -187.113 GPRESSURE: 5543000 -275.967 17.5922 28.7501 -120.956 -8.5799 -21.2986 85.5439 37.766 -150.273 PRESSAVG: 5543000 -0.685646 12.2546 -9.36252 12.2546 8.84451 4.56563 -9.36251 4.56566 -10.5867 GPRESSAVG: 5543000 -0.555312 12.2627 -9.10936 12.371 8.66197 4.25632 -9.542 4.97364 -10.457 TIMING: 5543000 CPU: 14429.6, 0.0025626/step Wall: 14429.6, 0.0025626/step, 3.17264 hours remaining, 211.074219 MB of memory in use. ENERGY: 5543000 624.7367 1833.4739 1741.9292 99.5929 -212410.6006 18248.5746 0.0000 0.0000 34187.4651 -155674.8282 296.4914 -189862.2933 -155584.4208 298.9371 -179.7542 -144.9397 561984.9653 -0.8093 -0.7834 PRESSURE: 5544000 139.197 102.605 33.4303 102.605 12.2911 -126.507 33.4287 -126.509 12.1814 GPRESSURE: 5544000 193.6 53.073 -10.7001 35.253 51.0728 -87.0839 82.4138 -110.583 24.9348 PRESSAVG: 5544000 6.27039 29.6778 2.13837 29.6778 1.80401 10.8717 2.13839 10.8717 6.31925 GPRESSAVG: 5544000 6.2713 29.0305 2.44334 30.13 1.64774 10.7739 2.35864 10.6354 6.38316 TIMING: 5544000 CPU: 14432.1, 0.00255412/step Wall: 14432.1, 0.00255412/step, 3.16143 hours remaining, 211.074219 MB of memory in use. ENERGY: 5544000 644.0248 1792.1935 1728.8808 98.6161 -212553.7571 18469.5624 0.0000 0.0000 34314.1291 -155506.3506 297.5899 -189820.4796 -155411.0810 298.6213 54.5565 89.8691 561649.6752 4.7979 4.7674 LDB: ============= START OF LOAD BALANCING ============== 14436.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14436.1 LDB: =============== DONE WITH MIGRATION ================ 14436.1 LDB: ============= START OF LOAD BALANCING ============== 14436.4 LDB: Largest compute 5840 load 0.024199 is 20.3% of average load 0.119231 LDB: Average compute 0.001338 is 1.1% of average load 0.119231 LDB: TIME 14436.4 LOAD: AVG 0.119231 MAX 0.160062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.625 MB LDB: TIME 14436.4 LOAD: AVG 0.119231 MAX 0.160062 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.625 MB LDB: TIME 14436.4 LOAD: AVG 0.119231 MAX 0.160062 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14436.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14436.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5545000 WRITING COORDINATES TO RESTART FILE AT STEP 5545000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5545000 91.4436 12.1654 -91.2879 12.1657 182.534 48.7379 -91.2885 48.7392 287.443 GPRESSURE: 5545000 74.2044 82.505 -66.203 -3.96047 253.383 50.8799 -63.2886 49.0607 333.895 PRESSAVG: 5545000 -11.7084 1.42126 1.01257 1.42125 12.5878 1.30299 1.01256 1.30297 -1.01497 GPRESSAVG: 5545000 -11.6409 1.69577 0.711784 1.07534 12.6844 1.42469 1.24932 1.41341 -1.19352 TIMING: 5545000 CPU: 14434.9, 0.00283035/step Wall: 14434.9, 0.00283035/step, 3.50256 hours remaining, 210.640625 MB of memory in use. ENERGY: 5545000 577.2177 1791.4170 1729.5392 95.8398 -212903.4650 18723.7941 0.0000 0.0000 34589.7387 -155395.9184 299.9802 -189985.6571 -155299.4140 298.7996 187.1402 220.4942 561553.6553 -0.0452 -0.0500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5545000 WRITING VELOCITIES TO RESTART FILE AT STEP 5545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5546000 -15.1571 119.78 11.3927 119.78 -234.173 133.788 11.3923 133.788 -143.587 GPRESSURE: 5546000 9.6659 59.3508 -18.4888 109.923 -196.013 116.249 -101.54 147.148 -108.725 PRESSAVG: 5546000 -7.03054 12.2171 -6.86743 12.2171 2.5947 6.12235 -6.86741 6.12234 11.6734 GPRESSAVG: 5546000 -6.81002 12.4494 -7.01964 12.2502 2.50495 5.9042 -7.18539 6.26477 11.3876 TIMING: 5546000 CPU: 14437.5, 0.00258398/step Wall: 14437.5, 0.00258398/step, 3.19696 hours remaining, 210.640625 MB of memory in use. ENERGY: 5546000 654.2583 1784.1550 1768.9998 102.8469 -212045.0365 18067.0564 0.0000 0.0000 34418.3388 -155249.3813 298.4937 -189667.7200 -155162.3240 299.5041 -130.9723 -98.3575 562110.1906 2.4125 2.3608 PRESSURE: 5547000 -110.388 231.857 -257.913 231.856 17.8756 -58.1363 -257.913 -58.1367 -163.093 GPRESSURE: 5547000 -96.1401 176.844 -271.772 197.83 68.5489 -139.139 -197.041 -20.1892 -127.096 PRESSAVG: 5547000 -8.25159 8.63505 0.363511 8.63506 -0.0249955 8.15257 0.363497 8.15256 23.4831 GPRESSAVG: 5547000 -8.23633 8.39856 0.564774 8.78799 -0.137018 8.42133 0.725249 7.98838 23.8877 TIMING: 5547000 CPU: 14440.1, 0.00255595/step Wall: 14440.1, 0.00255595/step, 3.16157 hours remaining, 210.640625 MB of memory in use. ENERGY: 5547000 633.4072 1819.8095 1743.9523 106.2483 -212001.4961 18163.8211 0.0000 0.0000 34744.6626 -154789.5952 301.3237 -189534.2577 -154698.6803 299.7475 -85.2020 -51.5624 562317.4988 5.0688 5.1714 PRESSURE: 5548000 -101.796 -183.552 75.0555 -183.551 -87.0995 -112.938 75.0561 -112.937 125.559 GPRESSURE: 5548000 -74.7127 -137.827 -1.31594 -227.546 -36.2534 -103.752 56.172 -137.369 144.343 PRESSAVG: 5548000 9.62814 21.9072 3.33681 21.9071 16.4745 -23.5648 3.33682 -23.5648 -18.5424 GPRESSAVG: 5548000 9.22596 21.9477 3.48305 21.9867 17.0828 -23.8296 2.56792 -23.4206 -18.5771 TIMING: 5548000 CPU: 14442.6, 0.00256048/step Wall: 14442.6, 0.00256048/step, 3.16646 hours remaining, 210.640625 MB of memory in use. ENERGY: 5548000 601.1383 1737.6764 1738.3432 92.2419 -211995.7605 18203.6989 0.0000 0.0000 34570.8431 -155051.8186 299.8163 -189622.6617 -154956.0418 300.2830 -21.1121 11.1256 561293.7704 2.5201 2.5772 LDB: ============= START OF LOAD BALANCING ============== 14446.7 LDB: ============== END OF LOAD BALANCING =============== 14446.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14446.7 LDB: ============= START OF LOAD BALANCING ============== 14446.9 LDB: Largest compute 5840 load 0.022368 is 18.7% of average load 0.119304 LDB: Average compute 0.001341 is 1.1% of average load 0.119304 LDB: TIME 14446.9 LOAD: AVG 0.119304 MAX 0.159135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.988 MB LDB: TIME 14446.9 LOAD: AVG 0.119304 MAX 0.159135 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.988 MB LDB: TIME 14446.9 LOAD: AVG 0.119304 MAX 0.159135 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.988 MB LDB: Reverting to original mapping 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: 5549000 -94.8123 49.6747 -26.2189 49.6758 -100.931 54.1934 -26.2182 54.1937 58.3866 GPRESSURE: 5549000 -82.5548 93.6131 -32.4506 53.6224 -45.3743 22.2701 -46.7346 -25.2277 87.5363 PRESSAVG: 5549000 -14.7426 -17.4196 2.05873 -17.4195 4.25107 -2.40258 2.05875 -2.40265 -0.189371 GPRESSAVG: 5549000 -14.6736 -17.727 1.83643 -17.4343 4.24469 -2.51225 2.61331 -2.69372 -0.0936374 TIMING: 5549000 CPU: 14445.2, 0.00256325/step Wall: 14445.2, 0.00256325/step, 3.16917 hours remaining, 211.488281 MB of memory in use. ENERGY: 5549000 615.5646 1772.7963 1744.2121 103.0902 -212199.8756 18211.1850 0.0000 0.0000 34740.9792 -155012.0482 301.2918 -189753.0275 -154919.7547 299.9547 -45.7857 -13.4642 560921.7398 -3.5603 -3.5075 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5550000 WRITING COORDINATES TO RESTART FILE AT STEP 5550000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5550000 -367.17 24.7222 -0.947403 24.724 -120.559 82.4613 -0.947848 82.4605 -169.209 GPRESSURE: 5550000 -262.398 -17.6968 11.622 -21.0509 -55.5997 5.74895 3.56304 117.986 -228.463 PRESSAVG: 5550000 -17.4282 -2.35724 -28.5169 -2.35728 10.6784 18.2418 -28.5169 18.2417 3.55261 GPRESSAVG: 5550000 -16.8147 -2.12042 -28.3353 -2.68098 10.4706 18.3272 -28.3879 18.4166 3.05338 TIMING: 5550000 CPU: 14447.8, 0.00257359/step Wall: 14447.8, 0.00257359/step, 3.18124 hours remaining, 211.488281 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: 5550000 597.7626 1780.3312 1703.0860 99.3188 -211907.2810 17842.4437 0.0000 0.0000 34547.6730 -155336.6658 299.6153 -189884.3387 -155236.9856 299.8313 -218.9795 -182.1537 561905.2609 -1.0657 -1.0969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5550000 WRITING VELOCITIES TO RESTART FILE AT STEP 5550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5551000 3.55494 157.608 -103.564 157.607 -383.621 32.1737 -103.565 32.1735 -75.6619 GPRESSURE: 5551000 82.0284 154.807 -133.637 105.616 -295.125 161.361 -149.302 -33.3169 -132.034 PRESSAVG: 5551000 -15.0394 9.0175 -15.9895 9.01751 -12.0451 -6.29905 -15.9896 -6.29906 33.7657 GPRESSAVG: 5551000 -15.2082 9.40029 -16.1265 9.20318 -11.8344 -6.38959 -15.7495 -6.25983 33.9151 TIMING: 5551000 CPU: 14450.3, 0.00256613/step Wall: 14450.3, 0.00256613/step, 3.17131 hours remaining, 211.488281 MB of memory in use. ENERGY: 5551000 605.6079 1774.6939 1770.3365 100.2505 -212277.7507 18077.6704 0.0000 0.0000 34275.8051 -155673.3863 297.2576 -189949.1914 -155579.5318 299.1856 -151.9094 -115.0434 561731.2162 2.2271 2.2909 PRESSURE: 5552000 -178.025 47.7517 42.4477 47.7515 -313.024 77.9428 42.4473 77.9425 -50.6261 GPRESSURE: 5552000 -132.644 -5.3487 65.0111 71.8869 -241.847 57.6089 29.7405 118.866 -69.1867 PRESSAVG: 5552000 17.3015 -26.4207 37.379 -26.4207 -19.2072 29.6362 37.379 29.6362 -14.427 GPRESSAVG: 5552000 17.3358 -26.7942 37.5713 -26.2739 -19.244 29.746 37.0823 29.2065 -14.5578 TIMING: 5552000 CPU: 14452.9, 0.00256341/step Wall: 14452.9, 0.00256341/step, 3.16724 hours remaining, 211.488281 MB of memory in use. ENERGY: 5552000 612.1367 1800.6557 1739.2942 93.3517 -212177.1845 18027.8193 0.0000 0.0000 34715.3445 -155188.5823 301.0695 -189903.9268 -155093.3735 299.0740 -180.5584 -147.8927 561653.4494 -5.4442 -5.4887 LDB: ============= START OF LOAD BALANCING ============== 14456.9 LDB: ============== END OF LOAD BALANCING =============== 14456.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14456.9 LDB: ============= START OF LOAD BALANCING ============== 14457.2 LDB: Largest compute 5840 load 0.022000 is 18.4% of average load 0.119353 LDB: Average compute 0.001337 is 1.1% of average load 0.119353 LDB: TIME 14457.2 LOAD: AVG 0.119353 MAX 0.159065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 14457.2 LOAD: AVG 0.119353 MAX 0.159065 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: TIME 14457.2 LOAD: AVG 0.119353 MAX 0.159065 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14457.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14457.2 PRESSURE: 5553000 170.383 -44.772 -9.36098 -44.7729 163.864 -189.546 -9.36133 -189.546 71.747 GPRESSURE: 5553000 229.12 -1.11748 39.1463 -92.8903 192.09 -111.322 69.2064 -260.166 81.285 PRESSAVG: 5553000 -31.7027 -14.3531 11.1763 -14.3531 -5.80949 -33.6872 11.1762 -33.6872 40.3864 GPRESSAVG: 5553000 -31.8264 -14.0252 11.3926 -14.6148 -5.65435 -33.9564 11.0882 -33.221 40.1705 TIMING: 5553000 CPU: 14455.5, 0.00257568/step Wall: 14455.5, 0.00257568/step, 3.18168 hours remaining, 211.296875 MB of memory in use. ENERGY: 5553000 619.5060 1746.2063 1730.3753 99.0150 -212576.4352 18449.3081 0.0000 0.0000 34492.3709 -155439.6536 299.1357 -189932.0244 -155350.7817 298.8177 135.3311 167.4982 562549.5717 0.9581 0.8966 PRESSURE: 5554000 13.1215 37.4929 -58.6344 37.494 -21.6318 -64.6458 -58.6342 -64.6453 -99.183 GPRESSURE: 5554000 61.7261 19.8243 -15.1159 89.0206 32.7605 45.2949 -61.2027 -116.381 -90.9006 PRESSAVG: 5554000 -26.4958 16.8254 10.3824 16.8254 7.09798 -1.33908 10.3824 -1.33909 35.617 GPRESSAVG: 5554000 -26.4649 16.715 10.4763 16.5501 6.96202 -1.30499 10.6948 -1.336 35.4676 TIMING: 5554000 CPU: 14458.1, 0.00257041/step Wall: 14458.1, 0.00257041/step, 3.17445 hours remaining, 211.296875 MB of memory in use. ENERGY: 5554000 613.8680 1762.8952 1702.1515 95.8235 -212390.1204 18091.4807 0.0000 0.0000 34290.9035 -155832.9981 297.3885 -190123.9016 -155746.6755 298.0976 -35.8978 1.1954 560177.5499 5.4064 5.3216 PRESSURE: 5555000 175.491 -62.2534 -0.664854 -62.2536 -87.6628 12.9144 -0.664684 12.9145 48.4231 GPRESSURE: 5555000 195.984 -102.79 44.2012 -5.80384 -56.8972 30.2703 -94.3869 8.61053 97.2994 PRESSAVG: 5555000 -0.739807 -4.66483 -8.48072 -4.66485 -14.398 3.18489 -8.4807 3.18486 -0.946205 GPRESSAVG: 5555000 -0.817776 -4.96422 -8.8499 -4.5192 -14.3808 3.71385 -8.47772 2.63516 -0.948275 TIMING: 5555000 CPU: 14460.6, 0.00256738/step Wall: 14460.6, 0.00256738/step, 3.17 hours remaining, 211.296875 MB of memory in use. ENERGY: 5555000 616.7021 1687.0305 1743.4495 99.5246 -212727.3744 18472.8951 0.0000 0.0000 34141.8129 -155965.9599 296.0955 -190107.7727 -155876.7769 297.4462 45.4171 78.7955 560712.6309 -5.3613 -5.3823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5555000 WRITING COORDINATES TO DCD FILE MD.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 -31.7005 33.5884 -181.467 33.5872 105.864 -87.5799 -181.467 -87.5809 -202.445 GPRESSURE: 5556000 68.4191 7.92895 -177.812 57.3305 77.09 -109.745 -267.171 -84.0884 -163.069 PRESSAVG: 5556000 7.29566 2.67817 -23.1513 2.67817 -1.43922 26.0562 -23.1513 26.0561 2.7368 GPRESSAVG: 5556000 7.47905 2.64216 -23.1534 2.59849 -1.60188 25.6278 -23.1068 26.6707 2.97168 TIMING: 5556000 CPU: 14463.7, 0.00305872/step Wall: 14463.7, 0.00305872/step, 3.77582 hours remaining, 211.296875 MB of memory in use. ENERGY: 5556000 611.2906 1779.8331 1714.4396 93.2261 -212623.4105 18253.2311 0.0000 0.0000 34645.6525 -155525.7373 300.4651 -190171.3898 -155429.4487 297.9606 -42.7607 -5.8533 561040.5415 2.8644 2.9496 LDB: ============= START OF LOAD BALANCING ============== 14467.7 LDB: ============== END OF LOAD BALANCING =============== 14467.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14467.7 LDB: ============= START OF LOAD BALANCING ============== 14468 LDB: Largest compute 5840 load 0.023573 is 19.8% of average load 0.119257 LDB: Average compute 0.001340 is 1.1% of average load 0.119257 LDB: TIME 14468 LOAD: AVG 0.119257 MAX 0.162174 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.328 MB LDB: TIME 14468 LOAD: AVG 0.119257 MAX 0.162174 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: TIME 14468 LOAD: AVG 0.119257 MAX 0.162174 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14468 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 PRESSURE: 5557000 203.73 -6.46586 -79.1248 -6.46699 191.382 -50.507 -79.1247 -50.5087 147.973 GPRESSURE: 5557000 190.928 30.3248 -84.1841 -4.9536 182.221 -111.801 -49.6796 -43.5119 264.99 PRESSAVG: 5557000 -19.0678 4.81919 -20.3346 4.81917 9.38646 -1.83094 -20.3346 -1.83096 15.126 GPRESSAVG: 5557000 -19.1962 4.99095 -20.1676 4.65112 9.49668 -1.70423 -20.5971 -2.09282 15.2156 TIMING: 5557000 CPU: 14466.3, 0.00257818/step Wall: 14466.3, 0.00257818/step, 3.18191 hours remaining, 211.808594 MB of memory in use. ENERGY: 5557000 622.9177 1855.2945 1734.2797 99.4804 -212763.0442 18406.3110 0.0000 0.0000 34450.3699 -155594.3909 298.7715 -190044.7608 -155509.1918 298.7302 181.0283 212.7132 559624.3321 1.8149 1.8387 PRESSURE: 5558000 -103.481 -101.671 -103.2 -101.67 -133.258 17.1732 -103.201 17.1732 -23.8026 GPRESSURE: 5558000 -59.8176 -146.53 -64.5208 -101.593 -118.419 121.9 -42.7098 -72.3807 16.9218 PRESSAVG: 5558000 -28.0009 -42.3226 -3.45994 -42.3225 15.1019 6.2972 -3.45992 6.29723 17.5867 GPRESSAVG: 5558000 -27.9866 -42.4474 -3.81357 -42.0268 15.2373 6.42848 -2.94356 6.16017 17.5906 TIMING: 5558000 CPU: 14468.8, 0.00256091/step Wall: 14468.8, 0.00256091/step, 3.15988 hours remaining, 212.007812 MB of memory in use. ENERGY: 5558000 601.7144 1746.0549 1732.3418 109.5384 -212338.9734 18114.6109 0.0000 0.0000 34436.9182 -155597.7948 298.6548 -190034.7130 -155506.2819 298.2637 -86.8472 -53.7717 563453.2034 1.5626 1.6138 PRESSURE: 5559000 -149.695 -59.5138 -30.9957 -59.5126 -102.466 45.0686 -30.9948 45.0676 47.0151 GPRESSURE: 5559000 -144.922 -75.3012 -36.1515 -90.2477 -84.4539 27.3846 -2.45066 29.339 107.299 PRESSAVG: 5559000 -13.6217 -9.6224 13.6407 -9.62245 19.9681 -10.4248 13.6407 -10.4248 -17.3799 GPRESSAVG: 5559000 -13.5295 -9.62267 13.3631 -9.53042 19.8476 -10.7172 13.8072 -9.96032 -17.1223 TIMING: 5559000 CPU: 14471.4, 0.00256515/step Wall: 14471.4, 0.00256515/step, 3.1644 hours remaining, 212.007812 MB of memory in use. ENERGY: 5559000 588.9220 1766.6083 1717.1788 94.1593 -212271.0135 18081.1352 0.0000 0.0000 34531.3277 -155491.6822 299.4736 -190023.0099 -155395.1130 298.4649 -68.3821 -40.6923 563038.7214 -3.6778 -3.6014 WRITING VELOCITIES TO RESTART FILE AT STEP 5560000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5560000 WRITING COORDINATES TO RESTART FILE AT STEP 5560000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5560000 -143.714 9.76309 25.9343 9.76157 -291.136 141.822 25.9341 141.822 -139.536 GPRESSURE: 5560000 -123.12 -19.1546 37.121 -4.41045 -258.921 170.43 31.9136 179.922 -98.733 PRESSAVG: 5560000 -40.7086 19.9787 -3.66488 19.9788 3.52416 21.7175 -3.66487 21.7175 33.8465 GPRESSAVG: 5560000 -40.5652 19.9182 -3.29075 20.1347 3.13829 21.4924 -3.96405 21.4199 33.777 TIMING: 5560000 CPU: 14474, 0.00264905/step Wall: 14474, 0.00264905/step, 3.26717 hours remaining, 212.007812 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: 5560000 600.7468 1775.8050 1716.9423 105.3259 -212332.4425 18103.6871 0.0000 0.0000 34511.0190 -155518.9164 299.2975 -190029.9354 -155426.5469 298.8098 -191.4620 -160.2582 563033.0429 -1.1126 -1.2166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5560000 LDB: ============= START OF LOAD BALANCING ============== 14478.1 LDB: ============== END OF LOAD BALANCING =============== 14478.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14478.1 LDB: ============= START OF LOAD BALANCING ============== 14478.3 LDB: Largest compute 5840 load 0.022525 is 18.9% of average load 0.119244 LDB: Average compute 0.001335 is 1.1% of average load 0.119244 LDB: TIME 14478.3 LOAD: AVG 0.119244 MAX 0.161078 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.098 MB LDB: TIME 14478.3 LOAD: AVG 0.119244 MAX 0.161078 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.168 MB LDB: TIME 14478.3 LOAD: AVG 0.119244 MAX 0.161078 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14478.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14478.3 PRESSURE: 5561000 -252.557 -86.7275 364.537 -86.7268 38.7622 -68.0466 364.538 -68.0474 -7.80125 GPRESSURE: 5561000 -180.999 -82.5939 324.773 -199.308 38.2035 -24.5811 329.025 -85.0562 21.4806 PRESSAVG: 5561000 -40.2248 -19.9569 -9.23152 -19.9568 32.7424 -0.350959 -9.23152 -0.350967 -1.16516 GPRESSAVG: 5561000 -40.3223 -19.9035 -9.19649 -20.3962 32.8931 0.154794 -9.00249 -0.636319 -1.22568 TIMING: 5561000 CPU: 14476.6, 0.00258305/step Wall: 14476.6, 0.00258305/step, 3.18504 hours remaining, 213.796875 MB of memory in use. ENERGY: 5561000 613.2789 1818.0343 1735.9919 93.5748 -212435.0874 18246.5830 0.0000 0.0000 34298.5598 -155629.0647 297.4549 -189927.6245 -155536.3421 299.0063 -73.8654 -40.4385 562385.1046 -2.8825 -2.8850 PRESSURE: 5562000 -379.011 189.85 206.46 189.85 -297.168 5.45036 206.46 5.45047 -159.57 GPRESSURE: 5562000 -319.55 224.266 114.815 145.885 -271.075 -82.8741 247.675 40.9575 -150.258 PRESSAVG: 5562000 -18.6159 27.563 1.03787 27.563 -19.1264 1.06949 1.03782 1.06946 37.4277 GPRESSAVG: 5562000 -18.7217 27.4522 1.10384 27.7767 -19.0073 0.782551 1.0038 1.21311 37.2515 TIMING: 5562000 CPU: 14479.2, 0.00255946/step Wall: 14479.2, 0.00255946/step, 3.15524 hours remaining, 213.796875 MB of memory in use. ENERGY: 5562000 590.3826 1766.8409 1737.0561 100.2640 -212066.4671 17907.5270 0.0000 0.0000 34410.4822 -155553.9143 298.4255 -189964.3965 -155464.1808 298.5668 -278.5826 -246.9610 563793.1226 -0.1049 -0.1592 PRESSURE: 5563000 131.805 -48.2692 -163.673 -48.2698 -120.772 7.39406 -163.672 7.3938 123.071 GPRESSURE: 5563000 120.095 -70.2209 -233.017 -97.6819 -15.2193 -65.7676 -147.511 82.6534 134.188 PRESSAVG: 5563000 7.59869 -35.4957 -20.8669 -35.4957 -21.6136 5.43221 -20.8669 5.43221 28.8008 GPRESSAVG: 5563000 7.65808 -35.8671 -20.7831 -35.0474 -21.4389 5.29599 -21.3701 5.5197 28.4738 TIMING: 5563000 CPU: 14481.7, 0.00255562/step Wall: 14481.7, 0.00255562/step, 3.1498 hours remaining, 213.796875 MB of memory in use. ENERGY: 5563000 602.4948 1719.3214 1737.4552 117.6282 -212864.0743 18451.6564 0.0000 0.0000 34580.6031 -155654.9152 299.9009 -190235.5183 -155558.0133 298.8909 44.7015 79.6879 559817.1417 4.9286 4.8977 PRESSURE: 5564000 135.129 102.539 96.5662 102.539 49.0675 -68.5113 96.566 -68.5122 51.3091 GPRESSURE: 5564000 150.126 112.389 128.62 139.939 68.5343 -60.1309 46.7322 -72.915 119.53 PRESSAVG: 5564000 31.2717 -8.1067 -6.14223 -8.10669 -7.94415 32.5636 -6.14223 32.5636 -14.6321 GPRESSAVG: 5564000 31.4546 -7.70707 -5.92625 -8.36102 -8.0141 32.9921 -5.75811 32.1061 -14.8649 TIMING: 5564000 CPU: 14484.3, 0.00256051/step Wall: 14484.3, 0.00256051/step, 3.15512 hours remaining, 213.796875 MB of memory in use. ENERGY: 5564000 577.6449 1831.6094 1726.0704 95.0238 -212288.9943 18104.3626 0.0000 0.0000 34538.5569 -155415.7263 299.5363 -189954.2832 -155316.7353 298.4418 78.5017 112.7300 561667.9765 2.8985 2.8586 LDB: ============= START OF LOAD BALANCING ============== 14488.3 LDB: ============== END OF LOAD BALANCING =============== 14488.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14488.3 LDB: ============= START OF LOAD BALANCING ============== 14488.6 LDB: Largest compute 5840 load 0.022456 is 18.8% of average load 0.119331 LDB: Average compute 0.001337 is 1.1% of average load 0.119331 LDB: TIME 14488.6 LOAD: AVG 0.119331 MAX 0.15925 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.773 MB LDB: TIME 14488.6 LOAD: AVG 0.119331 MAX 0.15925 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 14488.6 LOAD: AVG 0.119331 MAX 0.15925 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14488.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14488.6 WRITING COORDINATES TO DCD FILE MD.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: 5565000 -26.8735 6.12527 47.5563 6.12562 108.731 33.0498 47.5559 33.0487 -200.591 GPRESSURE: 5565000 49.9469 -29.9904 91.8436 7.04198 132.691 24.3424 82.0732 -29.4188 -204.558 PRESSAVG: 5565000 5.40527 -4.95053 -36.6571 -4.95058 -9.49674 -29.6217 -36.6571 -29.6217 -7.41755 GPRESSAVG: 5565000 5.56161 -5.28689 -37.3014 -5.3644 -9.62584 -29.7926 -36.5593 -29.5868 -7.59115 TIMING: 5565000 CPU: 14487.2, 0.00294751/step Wall: 14487.2, 0.00294751/step, 3.63117 hours remaining, 210.003906 MB of memory in use. ENERGY: 5565000 620.8258 1793.4942 1710.3522 109.6556 -212166.3616 18044.3419 0.0000 0.0000 34684.4079 -155203.2840 300.8012 -189887.6919 -155106.5299 299.3685 -39.5779 -7.3065 561080.8422 -3.8363 -3.8851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5565000 PRESSURE: 5566000 69.8695 51.6731 -53.3324 51.6739 22.1119 63.4162 -53.3319 63.4168 -32.5954 GPRESSURE: 5566000 72.4812 -0.0465477 -104.958 13.5246 42.7639 124.819 -3.13105 28.5156 38.5033 PRESSAVG: 5566000 34.8605 15.042 -23.7827 15.0421 -2.59564 8.94583 -23.7827 8.94584 -45.2797 GPRESSAVG: 5566000 34.5111 14.8057 -23.2297 15.35 -2.49157 8.35742 -23.5894 9.21575 -45.0748 TIMING: 5566000 CPU: 14489.8, 0.00257616/step Wall: 14489.8, 0.00257616/step, 3.17297 hours remaining, 210.003906 MB of memory in use. ENERGY: 5566000 596.4912 1798.0663 1766.9821 104.4115 -212394.0283 18249.0719 0.0000 0.0000 34416.7555 -155462.2499 298.4800 -189879.0054 -155364.4762 299.6216 19.7953 51.2495 560295.2129 -4.3383 -4.3517 PRESSURE: 5567000 44.9218 57.2553 38.0249 57.2558 -78.6173 13.4899 38.0257 13.4898 -43.4917 GPRESSURE: 5567000 91.4222 -60.0424 36.0539 132.899 -81.3348 55.5777 49.826 24.0065 11.0658 PRESSAVG: 5567000 -24.0713 -0.192724 -17.5051 -0.192743 7.38143 3.17485 -17.5052 3.17486 -4.73758 GPRESSAVG: 5567000 -23.5756 0.0816351 -17.5363 0.0168006 7.16254 3.47507 -17.5393 2.95604 -4.81129 TIMING: 5567000 CPU: 14492.4, 0.00256805/step Wall: 14492.4, 0.00256805/step, 3.16227 hours remaining, 210.003906 MB of memory in use. ENERGY: 5567000 597.6182 1746.4793 1752.1363 97.4221 -211923.1674 18050.6267 0.0000 0.0000 34359.1382 -155319.7466 297.9803 -189678.8848 -155220.3159 299.0512 -25.7291 7.0511 564152.9734 -7.1425 -7.0748 PRESSURE: 5568000 197.868 -56.6069 13.5423 -56.6073 268.493 -2.78704 13.5425 -2.7876 -149.829 GPRESSURE: 5568000 216.139 -59.5459 14.3115 -38.2201 359.514 -100.398 -49.8424 -80.1731 -173.178 PRESSAVG: 5568000 -29.8395 -36.5288 -9.36031 -36.5288 3.97053 -15.2632 -9.36032 -15.2632 20.3224 GPRESSAVG: 5568000 -30.1084 -36.7044 -9.27186 -36.5767 4.07493 -15.3348 -9.1993 -14.718 20.4309 TIMING: 5568000 CPU: 14495, 0.00256716/step Wall: 14495, 0.00256716/step, 3.16046 hours remaining, 210.003906 MB of memory in use. ENERGY: 5568000 612.4347 1787.6054 1737.5098 113.4226 -212942.9718 18711.1500 0.0000 0.0000 34551.0892 -155429.7601 299.6450 -189980.8493 -155340.8758 298.9973 105.5110 134.1584 562432.2778 -1.8488 -1.8675 LDB: ============= START OF LOAD BALANCING ============== 14499 LDB: ============== END OF LOAD BALANCING =============== 14499 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14499 LDB: ============= START OF LOAD BALANCING ============== 14499.2 LDB: Largest compute 5840 load 0.024035 is 20.2% of average load 0.119195 LDB: Average compute 0.001331 is 1.1% of average load 0.119195 LDB: TIME 14499.2 LOAD: AVG 0.119195 MAX 0.16289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.773 MB LDB: TIME 14499.2 LOAD: AVG 0.119195 MAX 0.16289 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 14499.2 LOAD: AVG 0.119195 MAX 0.16289 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14499.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14499.3 PRESSURE: 5569000 46.4858 -143.149 -31.8077 -143.149 -16.7622 164.463 -31.8072 164.463 -47.5807 GPRESSURE: 5569000 111.277 -137.776 13.2197 -130.235 -19.5428 181.868 -171.938 94.5942 -4.98129 PRESSAVG: 5569000 1.81584 -13.3497 1.07085 -13.3497 3.22184 -19.6818 1.0709 -19.6818 1.4231 GPRESSAVG: 5569000 1.90356 -13.6281 0.432819 -13.6332 3.08479 -19.5218 1.36858 -19.9033 1.45803 TIMING: 5569000 CPU: 14497.5, 0.00257327/step Wall: 14497.5, 0.00257327/step, 3.16726 hours remaining, 210.585938 MB of memory in use. ENERGY: 5569000 589.7438 1800.4509 1747.0890 108.1791 -212476.8817 18224.6805 0.0000 0.0000 34383.3522 -155623.3861 298.1903 -190006.7384 -155535.1350 299.0165 -5.9524 28.9175 561900.6283 2.1536 2.1488 PRESSURE: 5570000 -3.11572 102.029 158.555 102.028 -20.6349 71.8555 158.555 71.8549 -20.685 GPRESSURE: 5570000 8.12271 101.583 156.611 158.139 20.2973 123.533 112.519 24.2977 16.8009 PRESSAVG: 5570000 -17.0076 -27.3515 -10.653 -27.3515 -5.13944 22.2191 -10.653 22.2192 29.6771 GPRESSAVG: 5570000 -16.859 -27.3426 -10.106 -27.2521 -5.02295 22.3245 -10.7493 22.193 29.3823 TIMING: 5570000 CPU: 14500.1, 0.00256305/step Wall: 14500.1, 0.00256305/step, 3.15398 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 586.4407 1762.9677 1742.4963 105.7685 -212319.2618 18264.8708 0.0000 0.0000 34703.1282 -155153.5896 300.9635 -189856.7178 -155063.3308 299.3142 -14.8119 15.0736 562202.7668 2.5100 2.5001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5570000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5570000 WRITING COORDINATES TO RESTART FILE AT STEP 5570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5571000 140.048 46.8588 -45.0416 46.8589 -375.025 -49.0372 -45.0426 -49.0382 -67.5572 GPRESSURE: 5571000 161.311 -3.05387 52.5336 85.8951 -315.172 -21.3834 -138.324 30.7686 -37.7343 PRESSAVG: 5571000 -1.37192 -8.68286 36.5935 -8.68283 23.6108 9.06543 36.5935 9.06541 -18.9185 GPRESSAVG: 5571000 -1.59265 -8.10369 36.1979 -8.79595 23.5631 9.40209 36.569 8.98523 -18.5969 TIMING: 5571000 CPU: 14502.7, 0.00258655/step Wall: 14502.7, 0.00258655/step, 3.18217 hours remaining, 210.710938 MB of memory in use. ENERGY: 5571000 605.5843 1743.4695 1750.8232 104.5865 -211840.2198 18040.7920 0.0000 0.0000 34626.0070 -154968.9573 300.2947 -189594.9642 -154873.7243 299.8901 -100.8446 -63.8653 562378.7854 1.1068 1.1245 PRESSURE: 5572000 -165.53 5.80258 132.619 5.80231 -202.222 45.0888 132.618 45.089 -33.7741 GPRESSURE: 5572000 -107.395 -12.2772 167.215 67.4039 -201.95 121.499 142.093 11.7991 9.60478 PRESSAVG: 5572000 -18.1125 2.2915 17.6483 2.2915 -3.07015 -3.38984 17.6483 -3.38986 24.9566 GPRESSAVG: 5572000 -17.9577 2.37315 17.4153 1.96568 -3.06793 -3.92971 17.7111 -3.41672 25.0221 TIMING: 5572000 CPU: 14505.2, 0.0025639/step Wall: 14505.2, 0.0025639/step, 3.15359 hours remaining, 210.710938 MB of memory in use. ENERGY: 5572000 614.9491 1838.1455 1740.5637 92.6743 -212013.0042 17995.5599 0.0000 0.0000 34450.9489 -155280.1629 298.7765 -189731.1117 -155196.7486 299.9063 -133.8420 -99.9134 561337.6087 1.2580 1.3321 LDB: ============= START OF LOAD BALANCING ============== 14509.3 LDB: ============== END OF LOAD BALANCING =============== 14509.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14509.3 LDB: ============= START OF LOAD BALANCING ============== 14509.5 LDB: Largest compute 5840 load 0.024096 is 20.2% of average load 0.119225 LDB: Average compute 0.001339 is 1.1% of average load 0.119225 LDB: TIME 14509.5 LOAD: AVG 0.119225 MAX 0.159234 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.098 MB LDB: TIME 14509.5 LOAD: AVG 0.119225 MAX 0.159234 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: TIME 14509.5 LOAD: AVG 0.119225 MAX 0.159234 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: ============== END OF LOAD BALANCING =============== 14509.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14509.5 PRESSURE: 5573000 52.056 -69.5686 144.136 -69.5693 67.4694 40.603 144.137 40.6038 -160.845 GPRESSURE: 5573000 105.303 -158.79 147.526 9.49278 123.171 6.4745 188.28 35.9387 -160.859 PRESSAVG: 5573000 34.8039 18.5301 -23.2217 18.5301 -38.8918 19.2926 -23.2217 19.2926 2.58931 GPRESSAVG: 5573000 34.7007 18.0456 -22.8721 19.0972 -38.6518 19.2535 -23.3837 19.6778 2.26332 TIMING: 5573000 CPU: 14507.8, 0.00257899/step Wall: 14507.8, 0.00257899/step, 3.17144 hours remaining, 211.097656 MB of memory in use. ENERGY: 5573000 613.1869 1722.6054 1745.4481 87.0736 -212207.1862 18336.6191 0.0000 0.0000 34721.6293 -154980.6239 301.1240 -189702.2533 -154883.2300 300.1554 -13.7730 22.5384 561850.0731 -0.4995 -0.5626 PRESSURE: 5574000 292.679 -91.9285 108.023 -91.9283 -165.503 160.482 108.022 160.482 -96.0179 GPRESSURE: 5574000 301.49 -88.175 165.875 -60.5872 -94.1802 130.841 95.4708 124.927 -70.9985 PRESSAVG: 5574000 -2.04546 14.4252 0.701093 14.4252 5.89542 17.4008 0.701122 17.4008 8.80401 GPRESSAVG: 5574000 -1.88241 14.626 0.54363 14.0756 5.89069 17.5384 0.677223 17.2551 8.75672 TIMING: 5574000 CPU: 14510.4, 0.00256085/step Wall: 14510.4, 0.00256085/step, 3.14842 hours remaining, 211.097656 MB of memory in use. ENERGY: 5574000 586.2004 1755.9952 1735.7560 108.3379 -212280.8284 18189.8829 0.0000 0.0000 34702.0673 -155202.5887 300.9543 -189904.6560 -155109.4012 299.9781 10.3859 45.4371 562718.5219 4.2180 4.2550 PRESSURE: 5575000 41.9378 29.3481 1.76438 29.3483 304.813 123.255 1.76427 123.257 37.0065 GPRESSURE: 5575000 88.531 35.4855 43.085 46.3316 304.251 158.183 74.7267 46.2988 79.9651 PRESSAVG: 5575000 29.656 -12.2949 -31.5235 -12.2949 -17.0746 -39.4017 -31.5235 -39.4016 -7.35226 GPRESSAVG: 5575000 29.4461 -12.271 -31.7053 -12.3984 -17.0502 -39.1272 -31.2202 -39.226 -7.23466 TIMING: 5575000 CPU: 14512.9, 0.0025647/step Wall: 14512.9, 0.0025647/step, 3.15244 hours remaining, 211.097656 MB of memory in use. ENERGY: 5575000 627.0421 1800.9451 1717.4667 101.3667 -212285.0903 18433.0353 0.0000 0.0000 34434.6975 -155170.5369 298.6356 -189605.2344 -155076.6911 299.3390 127.9190 157.5823 562235.7115 1.7430 1.7204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5575000 WRITING COORDINATES TO DCD FILE MD.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 26.5465 144.2 -3.43864 144.2 22.1396 -33.6515 -3.43839 -33.6507 -32.4836 GPRESSURE: 5576000 83.4245 133.025 -117.057 241.127 87.7422 -121.711 45.2495 -17.8251 -55.8677 PRESSAVG: 5576000 23.4724 1.75187 6.91827 1.75192 -22.0376 -20.3839 6.91828 -20.384 20.7287 GPRESSAVG: 5576000 23.45 1.86668 7.4564 1.78191 -21.8257 -20.404 6.29113 -20.603 20.7881 TIMING: 5576000 CPU: 14515.6, 0.00266334/step Wall: 14515.6, 0.00266334/step, 3.27295 hours remaining, 211.097656 MB of memory in use. ENERGY: 5576000 578.1435 1770.0640 1749.9726 92.6517 -212401.1358 18314.6546 0.0000 0.0000 34243.2340 -155652.4154 296.9751 -189895.6493 -155564.0999 298.8983 5.4008 38.4330 560253.7448 7.3878 7.4708 LDB: ============= START OF LOAD BALANCING ============== 14519.6 LDB: ============== END OF LOAD BALANCING =============== 14519.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14519.6 LDB: ============= START OF LOAD BALANCING ============== 14519.9 LDB: Largest compute 5840 load 0.023468 is 19.7% of average load 0.119226 LDB: Average compute 0.001332 is 1.1% of average load 0.119226 LDB: TIME 14519.9 LOAD: AVG 0.119226 MAX 0.161299 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 14519.9 LOAD: AVG 0.119226 MAX 0.161299 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: TIME 14519.9 LOAD: AVG 0.119226 MAX 0.161299 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14519.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14519.9 PRESSURE: 5577000 -150.279 28.9616 73.6023 28.9612 107.646 -116.849 73.6019 -116.85 -88.1152 GPRESSURE: 5577000 -76.071 100.783 106.335 -93.0571 136.903 -46.3842 41.7169 -174.173 -95.5314 PRESSAVG: 5577000 1.29216 3.67477 5.18173 3.67475 13.7116 24.778 5.18176 24.778 12.4384 GPRESSAVG: 5577000 1.44263 3.69938 5.18732 3.16251 13.5899 24.7497 5.41357 25.0802 12.1261 TIMING: 5577000 CPU: 14518.2, 0.00257957/step Wall: 14518.2, 0.00257957/step, 3.16928 hours remaining, 211.617188 MB of memory in use. ENERGY: 5577000 596.8098 1844.5731 1733.0100 111.7655 -212841.1464 18297.4482 0.0000 0.0000 34415.4996 -155842.0401 298.4691 -190257.5397 -155754.1149 298.3455 -43.5826 -11.5664 561800.1517 9.1474 9.0529 PRESSURE: 5578000 -79.9689 -77.2863 23.0471 -77.286 -118.315 36.2766 23.0471 36.2762 -208.768 GPRESSURE: 5578000 -56.3735 9.52031 5.0896 -67.0489 -82.6069 2.35934 28.9142 15.6652 -164.597 PRESSAVG: 5578000 23.7079 13.7756 -3.93143 13.7756 -18.3654 32.8119 -3.93145 32.8119 -21.6648 GPRESSAVG: 5578000 23.5197 13.6774 -3.79648 14.1713 -18.4165 32.9144 -3.81431 32.393 -21.4951 TIMING: 5578000 CPU: 14520.7, 0.00256027/step Wall: 14520.7, 0.00256027/step, 3.14487 hours remaining, 211.617188 MB of memory in use. ENERGY: 5578000 599.2492 1734.1463 1758.0741 95.8270 -212271.1764 18058.6060 0.0000 0.0000 34439.1053 -155586.1686 298.6738 -190025.2738 -155493.9184 298.1966 -135.6842 -101.1925 561996.2037 -5.4408 -5.4640 PRESSURE: 5579000 -115.049 -152.117 108.439 -152.118 -64.8534 21.0691 108.437 21.0685 39.2588 GPRESSURE: 5579000 -79.4073 -91.9532 169.544 -203.775 -43.4965 34.4731 55.4269 29.8979 86.1331 PRESSAVG: 5579000 -34.4553 -13.659 -4.50443 -13.659 9.47292 4.74995 -4.50441 4.74985 27.1665 GPRESSAVG: 5579000 -34.3728 -13.4014 -4.16781 -13.6716 9.4488 4.5655 -4.72819 5.09948 27.3434 TIMING: 5579000 CPU: 14523.3, 0.0025605/step Wall: 14523.3, 0.0025605/step, 3.14444 hours remaining, 211.617188 MB of memory in use. ENERGY: 5579000 606.6669 1773.3745 1731.4924 97.8247 -212369.6574 18341.9065 0.0000 0.0000 34277.7909 -155540.6015 297.2748 -189818.3924 -155449.2385 298.6913 -46.8812 -12.2569 562134.5731 0.7280 0.8065 PRESSURE: 5580000 -114.89 -139.16 -46.335 -139.16 194.771 78.8016 -46.3345 78.8012 -145.386 GPRESSURE: 5580000 -28.9546 -140.579 -80.4724 -130.534 225.006 123.186 -59.9101 57.8659 -158.396 PRESSAVG: 5580000 16.0037 -14.367 -34.4501 -14.3669 12.1611 13.6496 -34.4501 13.6496 -25.2564 GPRESSAVG: 5580000 15.9007 -14.6379 -34.9246 -14.1559 12.0793 14.1661 -34.5238 13.4695 -25.1225 TIMING: 5580000 CPU: 14525.9, 0.00256039/step Wall: 14525.9, 0.00256038/step, 3.14358 hours remaining, 211.617188 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: 5580000 614.6114 1835.3808 1741.6411 99.3101 -212632.9542 18415.9285 0.0000 0.0000 34467.7917 -155458.2905 298.9226 -189926.0822 -155368.2187 298.9662 -21.8348 12.5517 561875.6780 0.9694 0.9525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5580000 WRITING COORDINATES TO DCD FILE MD.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 ============== 14529.9 LDB: ============== END OF LOAD BALANCING =============== 14529.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14529.9 LDB: ============= START OF LOAD BALANCING ============== 14530.2 LDB: Largest compute 5840 load 0.022191 is 18.6% of average load 0.119295 LDB: Average compute 0.001337 is 1.1% of average load 0.119295 LDB: TIME 14530.2 LOAD: AVG 0.119295 MAX 0.160571 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 14530.2 LOAD: AVG 0.119295 MAX 0.160571 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: TIME 14530.2 LOAD: AVG 0.119295 MAX 0.160571 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: ============== END OF LOAD BALANCING =============== 14530.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14530.2 PRESSURE: 5581000 100.813 -92.6139 -83.7001 -92.6133 -296.136 88.4106 -83.6993 88.412 24.7865 GPRESSURE: 5581000 121.45 -85.8471 -167.994 -81.5799 -219.778 46.6386 -27.3672 62.3082 33.0276 PRESSAVG: 5581000 5.77985 -0.159613 21.9737 -0.159628 -34.8891 -6.84414 21.9737 -6.84411 31.2486 GPRESSAVG: 5581000 5.77485 -0.119738 21.5566 0.08596 -34.6022 -6.83064 22.581 -7.46319 30.9077 TIMING: 5581000 CPU: 14528.5, 0.00259317/step Wall: 14528.5, 0.00259317/step, 3.18311 hours remaining, 213.085938 MB of memory in use. ENERGY: 5581000 608.8473 1794.7307 1723.1120 98.0697 -212454.9391 18118.8357 0.0000 0.0000 34436.4603 -155674.8833 298.6508 -190111.3436 -155577.7863 298.4718 -56.8455 -21.7666 560317.6463 0.7131 0.6935 PRESSURE: 5582000 -171.811 109.997 23.2693 109.996 8.87435 -37.9977 23.268 -37.9967 91.9139 GPRESSURE: 5582000 -203.408 62.9164 17.0197 93.7756 85.3511 -27.3375 -5.95181 -118.844 138.509 PRESSAVG: 5582000 -17.9011 8.94561 -0.565287 8.94561 3.95235 -3.19764 -0.565311 -3.19762 25.4629 GPRESSAVG: 5582000 -18.0522 8.97029 -0.126145 8.89436 3.9844 -3.54868 -0.912729 -2.90841 25.3301 TIMING: 5582000 CPU: 14531, 0.00256043/step Wall: 14531, 0.00256043/step, 3.14222 hours remaining, 213.085938 MB of memory in use. ENERGY: 5582000 611.7048 1801.2973 1739.3805 96.9184 -212438.1498 18352.9509 0.0000 0.0000 34252.6372 -155583.2607 297.0566 -189835.8979 -155493.2810 298.3632 -23.6744 6.8174 563667.3082 3.8381 3.7541 PRESSURE: 5583000 -86.3142 -34.1386 -100.338 -34.1384 -438.389 27.15 -100.338 27.1517 -91.378 GPRESSURE: 5583000 -19.1103 -9.50277 -48.1901 -97.8845 -354.782 -34.8664 -113.891 134.805 -135.216 PRESSAVG: 5583000 -4.79346 2.23477 23.7357 2.23477 -30.669 -19.3081 23.7356 -19.3081 31.8665 GPRESSAVG: 5583000 -4.77366 2.35163 23.6282 2.0497 -30.7264 -19.2396 23.7471 -19.2218 31.749 TIMING: 5583000 CPU: 14533.6, 0.00255462/step Wall: 14533.6, 0.00255462/step, 3.13438 hours remaining, 213.085938 MB of memory in use. ENERGY: 5583000 596.6246 1793.5807 1767.1921 109.3874 -212512.9483 17939.6488 0.0000 0.0000 34551.8610 -155754.6536 299.6517 -190306.5146 -155659.8676 298.4421 -205.3604 -169.7027 561130.7852 -1.1986 -1.2504 PRESSURE: 5584000 180.586 -51.9288 37.6908 -51.9284 -58.4305 130.274 37.6913 130.274 -162.124 GPRESSURE: 5584000 198.347 -2.66913 27.698 25.1265 -90.3617 186.075 19.7549 60.9759 -54.1178 PRESSAVG: 5584000 16.2018 -0.490277 24.1631 -0.490271 14.0458 -24.562 24.1631 -24.5619 -23.0362 GPRESSAVG: 5584000 16.2179 -0.565903 24.0445 0.0219206 14.0179 -24.4305 24.1452 -24.7813 -23.2968 TIMING: 5584000 CPU: 14536.1, 0.00256725/step Wall: 14536.1, 0.00256725/step, 3.14917 hours remaining, 213.085938 MB of memory in use. ENERGY: 5584000 638.0270 1814.5056 1751.4987 108.0719 -212559.6594 18253.6070 0.0000 0.0000 34382.5088 -155611.4402 298.1829 -189993.9490 -155523.8011 298.7466 -13.3228 17.9558 561954.3715 2.4038 2.3130 LDB: ============= START OF LOAD BALANCING ============== 14540.2 LDB: ============== END OF LOAD BALANCING =============== 14540.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14540.2 LDB: ============= START OF LOAD BALANCING ============== 14540.4 LDB: Largest compute 5840 load 0.022482 is 18.9% of average load 0.119240 LDB: Average compute 0.001326 is 1.1% of average load 0.119240 LDB: TIME 14540.4 LOAD: AVG 0.11924 MAX 0.160395 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.383 MB LDB: TIME 14540.4 LOAD: AVG 0.11924 MAX 0.160395 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.383 MB LDB: TIME 14540.4 LOAD: AVG 0.11924 MAX 0.160395 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.383 MB LDB: ============== END OF LOAD BALANCING =============== 14540.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14540.4 PRESSURE: 5585000 -67.5017 95.1173 112.315 95.1181 -44.1985 40.1053 112.315 40.1053 -106.479 GPRESSURE: 5585000 -83.0498 138.026 59.8341 86.0121 13.9217 58.7283 101.388 61.4218 -56.7006 PRESSAVG: 5585000 -2.67919 -10.1153 -5.53956 -10.1152 -9.67426 11.5915 -5.53956 11.5915 7.02353 GPRESSAVG: 5585000 -2.70024 -9.97775 -5.73099 -10.4001 -9.85235 11.1408 -5.0085 12.2586 7.17805 TIMING: 5585000 CPU: 14538.7, 0.00257405/step Wall: 14538.7, 0.00257405/step, 3.15679 hours remaining, 211.214844 MB of memory in use. ENERGY: 5585000 582.7763 1816.5717 1731.0032 93.3599 -212149.2816 18108.3440 0.0000 0.0000 34472.9854 -155344.2412 298.9676 -189817.2266 -155246.3171 299.1296 -72.7264 -41.9429 562300.7416 -1.7766 -1.7915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5585000 WRITING VELOCITIES TO RESTART FILE AT STEP 5585000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5585000 WRITING COORDINATES TO RESTART FILE AT STEP 5585000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5586000 -38.0496 -42.4782 -18.1908 -42.4785 -40.3677 49.9743 -18.1914 49.9726 -63.0464 GPRESSURE: 5586000 -19.7759 -92.0658 -80.5435 -63.7951 -0.468557 63.103 24.4431 60.6289 -20.8507 PRESSAVG: 5586000 -19.5476 31.5161 -20.235 31.5161 13.29 -14.7438 -20.235 -14.7438 7.7162 GPRESSAVG: 5586000 -19.2163 31.6776 -20.1471 31.1366 13.1444 -14.284 -20.7319 -15.0763 7.59642 TIMING: 5586000 CPU: 14541.3, 0.00258209/step Wall: 14541.3, 0.00258209/step, 3.16594 hours remaining, 211.417969 MB of memory in use. ENERGY: 5586000 601.1210 1793.9959 1753.5767 98.2297 -212018.4070 18014.3797 0.0000 0.0000 34593.9092 -155163.1951 300.0163 -189757.1042 -155082.2840 299.5604 -47.1546 -13.6984 562003.4135 0.4862 0.5082 PRESSURE: 5587000 99.3949 2.57857 -6.83487 2.57839 -358.823 -35.2043 -6.83578 -35.2052 -151.768 GPRESSURE: 5587000 102.806 2.75056 -14.8512 24.8514 -314.865 9.61522 -10.9987 -35.0609 -104.635 PRESSAVG: 5587000 12.998 32.617 19.1671 32.6169 -6.61391 33.5125 19.1671 33.5126 2.25455 GPRESSAVG: 5587000 12.7203 32.5842 18.9167 33.0508 -6.62271 33.579 19.2741 33.1615 2.59161 TIMING: 5587000 CPU: 14543.9, 0.00256361/step Wall: 14543.9, 0.00256361/step, 3.14256 hours remaining, 211.417969 MB of memory in use. ENERGY: 5587000 574.5162 1809.3246 1727.4902 109.8988 -212057.6416 18015.5991 0.0000 0.0000 34465.2190 -155355.5938 298.9003 -189820.8127 -155266.0384 299.7938 -137.0653 -105.5645 563204.6202 2.8796 2.8964 PRESSURE: 5588000 96.9831 -109.653 -50.9995 -109.652 82.3356 -13.1037 -50.9979 -13.1026 243.015 GPRESSURE: 5588000 162.825 -134.029 13.3608 -96.917 100.659 -34.3131 -69.6273 55.5121 253.06 PRESSAVG: 5588000 3.25834 -25.4523 2.44382 -25.4524 8.07586 -1.00677 2.44381 -1.00675 -3.87022 GPRESSAVG: 5588000 3.7874 -25.1757 2.25859 -25.5734 7.91316 -1.01019 2.38698 -0.75782 -4.19664 TIMING: 5588000 CPU: 14546.4, 0.00256465/step Wall: 14546.4, 0.00256465/step, 3.14312 hours remaining, 211.417969 MB of memory in use. ENERGY: 5588000 611.6959 1767.9932 1750.4908 108.8445 -212492.2689 18521.4852 0.0000 0.0000 34369.3757 -155362.3837 298.0690 -189731.7594 -155279.6604 299.2567 140.7780 172.1813 561869.4190 2.4880 2.5013 LDB: ============= START OF LOAD BALANCING ============== 14550.5 LDB: ============== END OF LOAD BALANCING =============== 14550.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14550.5 LDB: ============= START OF LOAD BALANCING ============== 14550.7 LDB: Largest compute 5840 load 0.023080 is 19.4% of average load 0.119239 LDB: Average compute 0.001338 is 1.1% of average load 0.119239 LDB: TIME 14550.7 LOAD: AVG 0.119239 MAX 0.159379 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.48 MB LDB: TIME 14550.7 LOAD: AVG 0.119239 MAX 0.159379 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 14550.7 LOAD: AVG 0.119239 MAX 0.159379 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14550.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14550.7 PRESSURE: 5589000 -199.514 18.9456 -83.958 18.9449 122.147 -25.3452 -83.9592 -25.346 -95.8853 GPRESSURE: 5589000 -146.27 81.9785 -23.8738 53.0705 180.765 -4.53481 -119.387 17.6994 -99.7131 PRESSAVG: 5589000 -9.22302 27.5077 22.489 27.5076 11.0871 10.9214 22.489 10.9214 2.51736 GPRESSAVG: 5589000 -9.58526 27.5563 23.0109 27.3061 11.2449 11.2327 22.0385 10.5158 2.6794 TIMING: 5589000 CPU: 14549, 0.0025775/step Wall: 14549, 0.0025775/step, 3.15815 hours remaining, 211.296875 MB of memory in use. ENERGY: 5589000 593.9594 1801.6498 1707.5004 106.7690 -212411.6294 18281.5052 0.0000 0.0000 34568.4651 -155351.7805 299.7957 -189920.2455 -155246.3077 299.4290 -57.7506 -21.7395 561406.9767 1.4605 1.4464 PRESSURE: 5590000 285.007 45.6064 -95.5541 45.6075 139.846 -124.374 -95.5546 -124.374 221.457 GPRESSURE: 5590000 341.304 97.7462 -134.735 118.727 149.978 -195.425 -65.9511 -161.262 255.212 PRESSAVG: 5590000 -6.71318 33.3948 1.29985 33.3947 -1.10894 -1.0823 1.29984 -1.08228 18.565 GPRESSAVG: 5590000 -6.4979 33.2467 1.40014 33.3612 -1.3667 -1.50772 1.43603 -0.297315 18.5411 TIMING: 5590000 CPU: 14551.6, 0.00256867/step Wall: 14551.6, 0.00256867/step, 3.14662 hours remaining, 211.500000 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: 5590000 576.4665 1775.5805 1717.5392 98.4280 -212770.1517 18552.5635 0.0000 0.0000 34346.4090 -155703.1650 297.8699 -190049.5740 -155610.7833 299.0817 215.4365 248.8314 559836.3552 3.5809 3.5588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5590000 WRITING COORDINATES TO DCD FILE MD.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 33.2709 87.0584 27.645 87.0591 -1.15224 51.9603 27.6459 51.9604 10.7366 GPRESSURE: 5591000 36.2498 60.2474 -6.61494 148.732 12.9487 42.6695 62.3827 29.6808 93.8578 PRESSAVG: 5591000 28.4525 -7.29986 -20.2571 -7.29988 -29.8643 -51.9568 -20.257 -51.9568 16.3887 GPRESSAVG: 5591000 28.1941 -7.77058 -20.4173 -7.19066 -29.7143 -51.8778 -20.2942 -52.2547 16.2839 TIMING: 5591000 CPU: 14554.2, 0.00265026/step Wall: 14554.2, 0.00265026/step, 3.24583 hours remaining, 211.500000 MB of memory in use. ENERGY: 5591000 612.4978 1789.6333 1728.6525 104.9609 -212600.2943 18446.0422 0.0000 0.0000 34343.8339 -155574.6736 297.8475 -189918.5075 -155480.7106 298.4692 14.2851 47.6855 561581.5709 4.9923 4.9212 PRESSURE: 5592000 -32.1481 81.3744 62.6274 81.3733 76.1744 137.11 62.6273 137.108 57.732 GPRESSURE: 5592000 -36.1936 98.2522 58.7545 -20.2499 108.217 60.7637 50.2119 118.498 127.674 PRESSAVG: 5592000 12.6147 -22.5295 6.03821 -22.5295 -31.114 5.39731 6.0382 5.3973 28.7947 GPRESSAVG: 5592000 12.7194 -22.7967 5.89182 -22.5699 -31.0127 5.45414 6.47066 5.44531 28.6973 TIMING: 5592000 CPU: 14556.8, 0.0025577/step Wall: 14556.8, 0.0025577/step, 3.13176 hours remaining, 211.500000 MB of memory in use. ENERGY: 5592000 637.6099 1793.9318 1725.2751 91.4940 -212585.9472 18383.4422 0.0000 0.0000 34431.9566 -155522.2375 298.6118 -189954.1941 -155426.3238 298.4111 33.9194 66.5659 560433.6625 3.4318 3.4680 LDB: ============= START OF LOAD BALANCING ============== 14560.8 LDB: ============== END OF LOAD BALANCING =============== 14560.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14560.8 LDB: ============= START OF LOAD BALANCING ============== 14561.1 LDB: Largest compute 5840 load 0.021359 is 17.9% of average load 0.119255 LDB: Average compute 0.001332 is 1.1% of average load 0.119255 LDB: TIME 14561.1 LOAD: AVG 0.119255 MAX 0.158756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 14561.1 LOAD: AVG 0.119255 MAX 0.158756 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.57 MB LDB: TIME 14561.1 LOAD: AVG 0.119255 MAX 0.158756 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.57 MB LDB: ============== END OF LOAD BALANCING =============== 14561.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14561.1 PRESSURE: 5593000 -44.3644 -48.0692 -4.30614 -48.0682 2.38896 -17.0451 -4.30591 -17.045 -199.591 GPRESSURE: 5593000 -28.0237 -19.1066 -65.3787 -12.2653 28.0247 -17.6025 61.3365 49.2586 -138.775 PRESSAVG: 5593000 4.69297 -25.4675 27.1882 -25.4675 26.0572 -11.3919 27.1882 -11.3919 -28.0739 GPRESSAVG: 5593000 4.68469 -24.5214 27.2658 -25.5044 26.1108 -11.2693 26.7795 -11.2374 -28.0639 TIMING: 5593000 CPU: 14559.4, 0.00257245/step Wall: 14559.4, 0.00257245/step, 3.14911 hours remaining, 210.785156 MB of memory in use. ENERGY: 5593000 586.7116 1781.8286 1742.0542 99.8245 -212834.3659 18338.0822 0.0000 0.0000 34518.4952 -155767.3696 299.3623 -190285.8647 -155673.2044 298.6554 -80.5222 -46.2581 561723.5821 0.8921 0.9105 PRESSURE: 5594000 33.4349 20.8504 112.499 20.8497 -178.827 113.166 112.5 113.166 220.925 GPRESSURE: 5594000 81.0383 -50.0101 112.979 -38.9392 -160.015 139.304 130.135 143.124 247.097 PRESSAVG: 5594000 -7.70988 -15.7102 26.0784 -15.7102 -4.92298 39.2276 26.0784 39.2276 16.5927 GPRESSAVG: 5594000 -7.8988 -15.8589 26.1622 -15.9271 -4.81087 38.806 25.5925 39.609 16.7548 TIMING: 5594000 CPU: 14561.9, 0.0025593/step Wall: 14561.9, 0.0025593/step, 3.1323 hours remaining, 210.785156 MB of memory in use. ENERGY: 5594000 625.4512 1768.9161 1726.8749 119.2402 -212384.7449 18306.7451 0.0000 0.0000 34337.5086 -155500.0087 297.7927 -189837.5173 -155409.4534 298.5551 25.1778 56.0400 562039.3609 1.3199 1.3484 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5595000 WRITING COORDINATES TO RESTART FILE AT STEP 5595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5595000 -272.166 24.1581 -10.7044 24.1587 -201.192 -8.6615 -10.7061 -8.66147 -60.7951 GPRESSURE: 5595000 -217.895 59.4123 -48.8591 -15.6909 -176.673 3.51865 9.58369 -19.8083 -25.4952 PRESSAVG: 5595000 12.9201 -15.143 17.441 -15.143 -17.4099 -5.69327 17.441 -5.69325 13.7662 GPRESSAVG: 5595000 13.2745 -15.3651 17.2544 -14.6676 -17.4937 -5.36367 17.8502 -5.83118 13.5864 TIMING: 5595000 CPU: 14564.5, 0.00258163/step Wall: 14564.5, 0.00258163/step, 3.15891 hours remaining, 210.785156 MB of memory in use. ENERGY: 5595000 608.9567 1753.5933 1752.1019 99.5581 -212672.0139 18332.6749 0.0000 0.0000 34590.5813 -155534.5477 299.9875 -190125.1290 -155445.1802 299.1695 -178.0512 -140.0209 562815.3931 3.0921 3.1224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5595000 PRESSURE: 5596000 -209.716 113.047 86.2029 113.046 -36.5647 -1.85577 86.2017 -1.85444 -30.7293 GPRESSURE: 5596000 -206.416 173.755 150.161 167.626 35.5524 -53.2498 46.968 67.5026 -10.5903 PRESSAVG: 5596000 -5.82464 -6.90512 19.8433 -6.90514 12.6308 26.0332 19.8433 26.0332 -8.87513 GPRESSAVG: 5596000 -6.03557 -6.5364 19.8323 -7.39155 12.7531 25.9305 20.0143 25.9134 -8.85237 TIMING: 5596000 CPU: 14567.1, 0.00256009/step Wall: 14567.1, 0.00256009/step, 3.13184 hours remaining, 210.785156 MB of memory in use. ENERGY: 5596000 577.2037 1732.8100 1708.7507 107.7652 -212045.4837 18160.9479 0.0000 0.0000 34406.5834 -155351.4228 298.3917 -189758.0062 -155249.7706 298.7816 -92.3367 -60.4847 562216.1035 -0.6897 -0.7116 LDB: ============= START OF LOAD BALANCING ============== 14571.1 LDB: ============== END OF LOAD BALANCING =============== 14571.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14571.1 LDB: ============= START OF LOAD BALANCING ============== 14571.3 LDB: Largest compute 5840 load 0.023133 is 19.4% of average load 0.119246 LDB: Average compute 0.001331 is 1.1% of average load 0.119246 LDB: TIME 14571.3 LOAD: AVG 0.119246 MAX 0.158555 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 14571.3 LOAD: AVG 0.119246 MAX 0.158555 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 14571.3 LOAD: AVG 0.119246 MAX 0.158555 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14571.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14571.4 PRESSURE: 5597000 24.4399 -154.662 -130.365 -154.664 -2.83166 54.6973 -130.364 54.6964 101.344 GPRESSURE: 5597000 66.6231 -213.569 -141.947 -146.659 -19.8284 -44.2668 -204.36 62.8938 166.308 PRESSAVG: 5597000 -15.1784 13.4589 -17.8196 13.4589 -3.43577 2.39695 -17.8196 2.39696 3.64508 GPRESSAVG: 5597000 -15.162 12.9346 -17.8073 14.045 -3.29594 2.58705 -17.8741 2.41546 3.47418 TIMING: 5597000 CPU: 14569.6, 0.0025783/step Wall: 14569.6, 0.0025783/step, 3.15341 hours remaining, 211.296875 MB of memory in use. ENERGY: 5597000 592.4103 1719.5945 1724.7569 91.6709 -212393.3987 18279.6116 0.0000 0.0000 34434.9777 -155550.3767 298.6380 -189985.3545 -155454.8892 298.6969 40.9841 71.0341 561675.8613 -4.9897 -4.9946 PRESSURE: 5598000 418.082 -32.6525 96.6489 -32.6524 55.1263 -142.816 96.6487 -142.816 -131.818 GPRESSURE: 5598000 423.029 -57.3004 57.0576 67.543 96.0152 -118.607 28.1196 -71.3915 -52.8763 PRESSAVG: 5598000 -8.09796 28.303 10.1591 28.303 -14.3223 8.06875 10.1591 8.06874 12.9295 GPRESSAVG: 5598000 -8.30722 28.4696 10.2316 28.1805 -14.3659 8.09524 10.432 7.59493 12.9656 TIMING: 5598000 CPU: 14572.2, 0.00256322/step Wall: 14572.2, 0.00256322/step, 3.13425 hours remaining, 211.500000 MB of memory in use. ENERGY: 5598000 578.7940 1791.8092 1704.8781 107.4471 -212420.2393 18290.8005 0.0000 0.0000 34529.3666 -155417.1438 299.4566 -189946.5104 -155327.2779 298.6178 113.7967 155.3892 559551.4269 -3.1636 -3.2358 PRESSURE: 5599000 286.433 -95.0039 -52.9163 -95.0031 -21.4693 -19.8591 -52.917 -19.8581 194.407 GPRESSURE: 5599000 333.068 -99.1455 -27.3831 -100.096 31.2316 -59.2057 -101.598 -22.2323 207.899 PRESSAVG: 5599000 30.3257 6.13485 12.6773 6.13486 -31.6896 6.73934 12.6773 6.7394 21.6524 GPRESSAVG: 5599000 30.5603 5.95456 12.6149 6.29011 -31.781 6.75793 12.6356 7.03724 21.3759 TIMING: 5599000 CPU: 14574.8, 0.00255684/step Wall: 14574.8, 0.00255684/step, 3.12574 hours remaining, 211.500000 MB of memory in use. ENERGY: 5599000 629.2586 1860.6901 1713.4608 101.1938 -212648.5049 18442.7116 0.0000 0.0000 34612.4931 -155288.6969 300.1775 -189901.1900 -155193.9220 299.2258 153.1235 190.7330 559290.5627 6.7628 6.7184 PRESSURE: 5600000 -182.972 94.2799 90.8962 94.2798 -338.28 -87.6236 90.8975 -87.6223 -45.9153 GPRESSURE: 5600000 -160.034 173.819 190.233 42.42 -270.516 16.2519 24.1915 -144.478 -37.7844 PRESSAVG: 5600000 -33.7049 8.33485 11.294 8.33485 16.3639 -22.0139 11.294 -22.0138 4.56685 GPRESSAVG: 5600000 -33.6532 8.04467 11.7314 8.2556 16.4229 -21.9478 11.1334 -21.9171 4.45349 TIMING: 5600000 CPU: 14577.3, 0.00255384/step Wall: 14577.3, 0.00255384/step, 3.12136 hours remaining, 211.500000 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: 5600000 611.4294 1806.6254 1719.3462 104.3820 -212515.2766 18032.8316 0.0000 0.0000 34397.7143 -155842.9476 298.3148 -190240.6619 -155747.0992 299.4378 -189.0559 -156.1113 562388.2848 -4.2581 -4.2590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5600000 WRITING VELOCITIES TO RESTART FILE AT STEP 5600000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5600000 WRITING COORDINATES TO RESTART FILE AT STEP 5600000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 14581.4 LDB: ============== END OF LOAD BALANCING =============== 14581.4 LDB: =============== DONE WITH MIGRATION ================ 14581.4 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14581.6 LDB: Largest compute 5840 load 0.022197 is 18.6% of average load 0.119265 LDB: Average compute 0.001338 is 1.1% of average load 0.119265 LDB: TIME 14581.6 LOAD: AVG 0.119265 MAX 0.158517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 14581.6 LOAD: AVG 0.119265 MAX 0.158517 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.504 MB LDB: TIME 14581.6 LOAD: AVG 0.119265 MAX 0.158517 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.504 MB LDB: ============== END OF LOAD BALANCING =============== 14581.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14581.6 PRESSURE: 5601000 91.9844 12.4065 50.9336 12.4061 177.322 105.465 50.9326 105.466 -178.833 GPRESSURE: 5601000 111.704 35.4304 47.5743 17.3387 258.828 88.7199 -20.5807 6.73694 -174.014 PRESSAVG: 5601000 12.4904 1.61893 25.2067 1.61895 62.3426 -26.735 25.2067 -26.735 -55.9669 GPRESSAVG: 5601000 12.6965 1.65489 24.7266 1.7068 62.2831 -27.1735 25.4117 -26.6347 -56.1668 TIMING: 5601000 CPU: 14579.9, 0.00259718/step Wall: 14579.9, 0.00259718/step, 3.17362 hours remaining, 212.644531 MB of memory in use. ENERGY: 5601000 606.4488 1832.1817 1722.7793 96.7897 -212703.4753 18247.7560 0.0000 0.0000 34311.5931 -155885.9267 297.5679 -190197.5198 -155786.5834 298.1297 30.1578 65.5061 560061.1844 6.2887 6.2709 PRESSURE: 5602000 -25.3722 54.4281 75.4883 54.4291 84.2642 -66.0909 75.4886 -66.0904 -118.93 GPRESSURE: 5602000 -4.87528 35.8927 98.3631 1.97021 90.1674 -113.339 30.9711 7.25763 -46.2253 PRESSAVG: 5602000 7.53677 14.6497 -5.4374 14.6496 4.1491 -14.1936 -5.43742 -14.1936 -14.0896 GPRESSAVG: 5602000 7.35151 14.858 -5.28459 14.2529 4.34465 -14.1244 -5.50671 -14.311 -13.9001 TIMING: 5602000 CPU: 14582.5, 0.00256325/step Wall: 14582.5, 0.00256325/step, 3.13144 hours remaining, 212.785156 MB of memory in use. ENERGY: 5602000 578.1906 1720.8433 1734.4303 101.2214 -212756.8433 18330.0265 0.0000 0.0000 34298.2197 -155993.9115 297.4519 -190292.1312 -155893.7744 298.1799 -20.0127 13.0223 561821.7676 -0.8012 -0.7346 PRESSURE: 5603000 -333.997 44.4481 -153.849 44.4474 -221.322 -28.8353 -153.849 -28.835 -17.7423 GPRESSURE: 5603000 -327.859 10.7506 -120.662 87.8736 -145.407 -68.2338 -38.8835 7.32062 8.20718 PRESSAVG: 5603000 -14.3042 -15.8926 -16.219 -15.8926 11.2885 -9.87123 -16.219 -9.8712 12.1134 GPRESSAVG: 5603000 -14.4728 -15.6497 -15.83 -15.5365 11.3162 -9.68174 -15.9081 -9.40189 12.164 TIMING: 5603000 CPU: 14585, 0.00256158/step Wall: 14585, 0.00256158/step, 3.12868 hours remaining, 212.785156 MB of memory in use. ENERGY: 5603000 610.1924 1816.8440 1714.2182 92.4201 -212096.0712 17977.4327 0.0000 0.0000 34231.4954 -155653.4685 296.8733 -189884.9639 -155556.5919 298.5228 -191.0205 -155.0196 560386.2355 3.0326 3.0024 PRESSURE: 5604000 27.3747 132.531 -136.942 132.532 -21.8399 38.4998 -136.942 38.4989 20.1781 GPRESSURE: 5604000 5.03611 79.9675 -92.9088 72.3724 50.7053 54.8338 -138.633 39.0905 68.2264 PRESSAVG: 5604000 37.6244 -11.8058 -10.7851 -11.8058 -17.2397 -14.7547 -10.7851 -14.7547 -23.2419 GPRESSAVG: 5604000 37.5099 -12.2033 -11.5497 -11.6173 -17.1812 -14.2028 -10.5563 -15.4847 -23.1343 TIMING: 5604000 CPU: 14587.6, 0.00255767/step Wall: 14587.6, 0.00255767/step, 3.12319 hours remaining, 212.785156 MB of memory in use. ENERGY: 5604000 621.5822 1814.4832 1722.9453 94.2298 -212492.2860 18498.9834 0.0000 0.0000 34304.4969 -155435.5653 297.5064 -189740.0622 -155341.1783 298.6926 8.5710 41.3226 562597.6412 -0.9524 -0.9352 LDB: ============= START OF LOAD BALANCING ============== 14591.6 LDB: ============== END OF LOAD BALANCING =============== 14591.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14591.6 LDB: ============= START OF LOAD BALANCING ============== 14591.9 LDB: Largest compute 5839 load 0.023153 is 19.4% of average load 0.119217 LDB: Average compute 0.001343 is 1.1% of average load 0.119217 LDB: TIME 14591.9 LOAD: AVG 0.119217 MAX 0.158823 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.035 MB LDB: TIME 14591.9 LOAD: AVG 0.119217 MAX 0.158823 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.113 MB LDB: TIME 14591.9 LOAD: AVG 0.119217 MAX 0.158823 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.113 MB LDB: ============== END OF LOAD BALANCING =============== 14591.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14591.9 PRESSURE: 5605000 -19.1205 -120.101 40.1651 -120.102 -204.88 -28.5259 40.1661 -28.5249 -12.0998 GPRESSURE: 5605000 27.7316 -25.6914 50.6456 -259.101 -112.36 -116.484 -14.8762 -44.1005 -56.6155 PRESSAVG: 5605000 -16.4414 -24.9562 -18.7032 -24.9562 -13.4817 5.26413 -18.7032 5.26415 45.0293 GPRESSAVG: 5605000 -15.9218 -25.2783 -18.2506 -24.9543 -13.6091 4.51573 -18.8352 5.7736 44.749 TIMING: 5605000 CPU: 14590.2, 0.00257575/step Wall: 14590.2, 0.00257575/step, 3.14456 hours remaining, 212.257812 MB of memory in use. ENERGY: 5605000 616.9851 1791.5294 1720.6512 113.6047 -212341.6264 18173.9910 0.0000 0.0000 34382.8656 -155541.9995 298.1860 -189924.8650 -155448.8677 299.0555 -78.7000 -47.0814 561378.1003 5.0354 5.0727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5605000 WRITING COORDINATES TO DCD FILE MD.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 -35.9748 32.5172 147.986 32.5174 89.8938 -70.0012 147.986 -70.0008 154.456 GPRESSURE: 5606000 14.563 -12.2163 188.062 52.2704 138.089 -21.5227 114.958 -79.173 156.729 PRESSAVG: 5606000 15.3696 -7.09957 23.1397 -7.09958 -12.8256 -3.02778 23.1396 -3.02777 8.36716 GPRESSAVG: 5606000 15.0903 -6.71225 23.0763 -7.30829 -12.8158 -2.37029 23.3196 -3.20985 8.65538 TIMING: 5606000 CPU: 14592.8, 0.00262063/step Wall: 14592.8, 0.00262063/step, 3.19863 hours remaining, 212.257812 MB of memory in use. ENERGY: 5606000 592.8765 1814.4441 1727.2439 99.7805 -212424.4924 18257.1394 0.0000 0.0000 34396.5320 -155536.4760 298.3046 -189933.0080 -155440.8645 298.7423 69.4584 103.1268 561305.7674 3.6370 3.6433 PRESSURE: 5607000 -187.928 106.476 97.2267 106.475 -19.5028 178.494 97.2276 178.494 -390.325 GPRESSURE: 5607000 -181.862 117.684 146.728 112.016 -5.833 180.216 158.815 202.906 -329.41 PRESSAVG: 5607000 37.5341 18.3916 5.04774 18.3916 -13.8766 21.1476 5.04772 21.1476 -15.7671 GPRESSAVG: 5607000 37.6625 18.7449 4.72332 17.997 -13.8804 21.2226 4.80857 21.0306 -15.7396 TIMING: 5607000 CPU: 14595.3, 0.00256042/step Wall: 14595.3, 0.00256042/step, 3.12443 hours remaining, 212.257812 MB of memory in use. ENERGY: 5607000 616.9983 1781.0979 1742.0757 98.3490 -211833.0108 17835.5464 0.0000 0.0000 34448.2406 -155310.7029 298.7530 -189758.9436 -155210.2808 299.3739 -199.2518 -172.3682 562589.4156 2.6301 2.6808 PRESSURE: 5608000 139.359 -95.7089 -137.412 -95.709 281.861 15.1967 -137.412 15.1969 284.788 GPRESSURE: 5608000 196.861 -81.4489 -134.381 -41.5908 299.515 -122.283 -122.624 81.2454 321.629 PRESSAVG: 5608000 12.0466 -4.13511 -8.66159 -4.13513 -2.51698 25.5536 -8.66157 25.5536 -17.3002 GPRESSAVG: 5608000 11.9228 -4.46584 -8.6259 -3.69667 -2.41084 25.247 -8.22872 26.0254 -17.0646 TIMING: 5608000 CPU: 14597.9, 0.00256703/step Wall: 14597.9, 0.00256703/step, 3.13177 hours remaining, 212.257812 MB of memory in use. ENERGY: 5608000 643.0297 1749.3358 1708.4492 101.0069 -212765.4965 18699.7370 0.0000 0.0000 34378.0369 -155485.9010 298.1442 -189863.9379 -155395.5051 299.1864 235.3360 272.6683 560563.8710 -2.5902 -2.5176 LDB: ============= START OF LOAD BALANCING ============== 14601.9 LDB: ============== END OF LOAD BALANCING =============== 14601.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14601.9 LDB: ============= START OF LOAD BALANCING ============== 14602.2 LDB: Largest compute 5840 load 0.022284 is 18.7% of average load 0.119222 LDB: Average compute 0.001336 is 1.1% of average load 0.119222 LDB: TIME 14602.2 LOAD: AVG 0.119222 MAX 0.159427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.387 MB LDB: TIME 14602.2 LOAD: AVG 0.119222 MAX 0.159427 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.59 MB LDB: TIME 14602.2 LOAD: AVG 0.119222 MAX 0.159427 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14602.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14602.2 PRESSURE: 5609000 -30.5725 69.4024 27.1712 69.4024 -146.893 133.352 27.172 133.352 47.6101 GPRESSURE: 5609000 -27.9905 10.3732 41.9074 113.318 -88.3256 158.998 -37.5265 117.106 99.6652 PRESSAVG: 5609000 -24.035 7.08063 22.0568 7.08065 -11.0243 11.961 22.0568 11.961 21.5975 GPRESSAVG: 5609000 -24.3921 7.23308 22.4185 6.85689 -10.7766 11.5891 21.7954 12.0389 21.5124 TIMING: 5609000 CPU: 14600.5, 0.00257781/step Wall: 14600.5, 0.00257781/step, 3.14421 hours remaining, 210.843750 MB of memory in use. ENERGY: 5609000 612.8997 1788.9117 1729.0789 107.1514 -212575.9221 18230.9174 0.0000 0.0000 34426.2529 -155680.7100 298.5623 -190106.9629 -155600.9868 298.7946 -43.2851 -5.5503 561513.2838 -4.4873 -4.5521 PRESSURE: 5610000 -56.3376 -51.8598 -99.4277 -51.8604 -174.02 -100.73 -99.4269 -100.73 -59.9045 GPRESSURE: 5610000 -26.0983 32.443 -57.4697 -60.6051 -91.6549 -100.329 -84.0316 -64.2881 -64.2799 PRESSAVG: 5610000 11.6462 18.1188 7.1046 18.1188 -15.4511 -16.5391 7.10462 -16.5391 14.6247 GPRESSAVG: 5610000 11.7177 18.3591 7.25082 18.0148 -15.5572 -16.4893 7.32999 -15.9605 14.6506 TIMING: 5610000 CPU: 14603.1, 0.00256532/step Wall: 14603.1, 0.00256532/step, 3.12827 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: 5610000 597.3858 1785.0570 1728.0175 105.9170 -212568.8586 18371.3855 0.0000 0.0000 34458.2081 -155522.8877 298.8395 -189981.0958 -155421.1743 298.6932 -96.7542 -60.6777 564084.3073 3.6066 3.6037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5610000 WRITING COORDINATES TO DCD FILE MD.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 22.5761 -97.238 67.6324 -97.237 -13.1534 44.6191 67.6319 44.6178 -170.339 GPRESSURE: 5611000 -24.1461 -78.5491 38.8984 -53.2629 13.7045 92.0044 107.421 23.7681 -49.0876 PRESSAVG: 5611000 -15.6583 17.8302 9.20888 17.8302 20.9626 -36.8162 9.20886 -36.8162 10.4447 GPRESSAVG: 5611000 -15.4578 17.8758 8.74209 17.9707 20.9437 -36.566 9.10613 -37.453 10.3313 TIMING: 5611000 CPU: 14605.8, 0.00270253/step Wall: 14605.8, 0.00270253/step, 3.29484 hours remaining, 210.843750 MB of memory in use. ENERGY: 5611000 614.2054 1767.3212 1737.8896 103.5357 -212591.2389 18284.3583 0.0000 0.0000 34410.7762 -155673.1526 298.4281 -190083.9288 -155576.3034 298.6260 -53.6387 -19.8431 560781.7380 5.2497 5.2724 PRESSURE: 5612000 201.473 192.934 93.7395 192.934 -27.9772 84.8762 93.7391 84.8749 33.9218 GPRESSURE: 5612000 251.071 212.066 37.3536 115.542 -40.5841 47.1085 137.52 103.53 94.5756 PRESSAVG: 5612000 -10.9474 20.3741 0.375089 20.3741 -18.0827 -7.2421 0.375046 -7.2421 31.3434 GPRESSAVG: 5612000 -10.9213 20.1453 0.606189 20.4733 -17.9171 -7.50265 0.487626 -7.05988 31.257 TIMING: 5612000 CPU: 14608.3, 0.00256455/step Wall: 14608.3, 0.00256455/step, 3.1259 hours remaining, 210.843750 MB of memory in use. ENERGY: 5612000 619.4216 1802.0135 1720.3139 105.9823 -212469.5231 18361.8364 0.0000 0.0000 34189.1789 -155670.7764 296.5063 -189859.9553 -155578.3792 298.4566 69.1391 101.6874 560646.1612 0.7711 0.8062 LDB: ============= START OF LOAD BALANCING ============== 14612.4 LDB: ============== END OF LOAD BALANCING =============== 14612.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14612.4 LDB: ============= START OF LOAD BALANCING ============== 14612.6 LDB: Largest compute 5839 load 0.022723 is 19.1% of average load 0.119175 LDB: Average compute 0.001340 is 1.1% of average load 0.119175 LDB: TIME 14612.6 LOAD: AVG 0.119175 MAX 0.160386 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.648 MB LDB: TIME 14612.6 LOAD: AVG 0.119175 MAX 0.160386 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: TIME 14612.6 LOAD: AVG 0.119175 MAX 0.160386 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14612.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14612.6 PRESSURE: 5613000 29.3771 -208.318 -21.5057 -208.318 -126.816 24.1644 -21.5052 24.164 -159.546 GPRESSURE: 5613000 31.3877 -220.448 -114.089 -197.962 -71.8254 -21.9328 17.0366 129.142 -124.059 PRESSAVG: 5613000 -13.7181 0.674589 17.0342 0.674588 12.9824 -19.7533 17.0343 -19.7533 13.4883 GPRESSAVG: 5613000 -13.8801 0.793674 17.3959 0.61246 12.9705 -19.2785 16.7877 -19.883 13.6752 TIMING: 5613000 CPU: 14610.9, 0.00257845/step Wall: 14610.9, 0.00257845/step, 3.14213 hours remaining, 213.472656 MB of memory in use. ENERGY: 5613000 622.0627 1775.9536 1729.6713 95.0935 -212262.0887 17975.3900 0.0000 0.0000 34386.1451 -155677.7725 298.2145 -190063.9176 -155584.9661 298.8009 -85.6618 -54.8323 560058.7374 4.2509 4.2552 PRESSURE: 5614000 -37.3224 50.3382 54.9374 50.3388 -189.592 -135.883 54.9377 -135.884 225.203 GPRESSURE: 5614000 -10.6005 2.83265 108.454 -2.91548 -120.671 -109.723 5.20013 -166.498 229.843 PRESSAVG: 5614000 -30.729 -23.1512 -37.6724 -23.1512 37.4381 -18.6042 -37.6725 -18.6042 11.9067 GPRESSAVG: 5614000 -30.5664 -23.1433 -37.7957 -23.2676 37.113 -18.9199 -37.8654 -18.7589 11.8845 TIMING: 5614000 CPU: 14613.5, 0.00255768/step Wall: 14613.5, 0.00255768/step, 3.1161 hours remaining, 213.675781 MB of memory in use. ENERGY: 5614000 607.0293 1808.5116 1706.8498 94.5964 -212663.4592 18305.0218 0.0000 0.0000 34495.5449 -155645.9054 299.1633 -190141.4503 -155555.4843 298.5882 -0.5706 32.8573 562596.4006 6.2052 6.1437 PRESSURE: 5615000 151.592 72.9061 112.397 72.9061 184.478 -7.01889 112.397 -7.01822 57.2397 GPRESSURE: 5615000 165.504 -26.4167 115.008 174.002 224.792 71.7664 133.47 3.28584 111.8 PRESSAVG: 5615000 12.5659 -13.3829 2.57835 -13.3829 -2.2508 -9.71175 2.57834 -9.71175 -8.63545 GPRESSAVG: 5615000 12.7835 -13.4217 2.66632 -13.3793 -2.38725 -9.73809 2.22864 -9.74531 -8.56806 TIMING: 5615000 CPU: 14616, 0.00255704/step Wall: 14616, 0.00255704/step, 3.11462 hours remaining, 213.675781 MB of memory in use. ENERGY: 5615000 608.9366 1755.7702 1711.7055 94.9230 -212755.9840 18521.4411 0.0000 0.0000 34464.6545 -155598.5531 298.8954 -190063.2076 -155504.1565 298.0872 131.1035 167.3655 561598.1050 0.5599 0.6094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5615000 WRITING COORDINATES TO DCD FILE MD.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 -243.727 -144.749 -65.2242 -144.749 -87.2521 60.0702 -65.2235 60.0693 78.134 GPRESSURE: 5616000 -238.419 -141.046 -126.932 -26.8351 -51.9879 17.8992 -97.422 -11.3189 135.538 PRESSAVG: 5616000 -0.589219 -2.37183 -5.20752 -2.37184 -12.3646 -27.9518 -5.20754 -27.9518 4.99427 GPRESSAVG: 5616000 -0.761629 -2.31999 -5.33261 -2.53532 -12.2866 -27.8408 -5.22428 -27.9902 4.82096 TIMING: 5616000 CPU: 14618.6, 0.00258058/step Wall: 14618.6, 0.00258058/step, 3.14257 hours remaining, 213.675781 MB of memory in use. ENERGY: 5616000 624.1925 1753.8768 1736.4465 102.4718 -212437.8237 18318.6214 0.0000 0.0000 34669.5231 -155232.6916 300.6721 -189902.2147 -155139.0958 298.8812 -84.2815 -51.6229 562100.8377 -2.6532 -2.7424 LDB: ============= START OF LOAD BALANCING ============== 14622.6 LDB: ============== END OF LOAD BALANCING =============== 14622.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14622.6 LDB: ============= START OF LOAD BALANCING ============== 14622.9 LDB: Largest compute 5840 load 0.022639 is 19.0% of average load 0.119182 LDB: Average compute 0.001332 is 1.1% of average load 0.119182 LDB: TIME 14622.9 LOAD: AVG 0.119182 MAX 0.160601 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.445 MB LDB: TIME 14622.9 LOAD: AVG 0.119182 MAX 0.160601 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.523 MB LDB: TIME 14622.9 LOAD: AVG 0.119182 MAX 0.160601 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.523 MB LDB: ============== END OF LOAD BALANCING =============== 14622.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14622.9 PRESSURE: 5617000 187.406 -60.4685 3.75683 -60.469 -76.9305 193.171 3.75515 193.17 42.6768 GPRESSURE: 5617000 188.772 45.0568 60.3161 -95.6514 -33.0115 232.028 -21.9051 189.445 96.1354 PRESSAVG: 5617000 -3.165 37.2519 2.56486 37.2519 31.5751 0.530022 2.56486 0.530001 12.475 GPRESSAVG: 5617000 -3.05439 37.2847 2.63021 37.1786 31.2051 0.771414 2.42518 0.624512 12.6358 TIMING: 5617000 CPU: 14621.2, 0.00257695/step Wall: 14621.2, 0.00257695/step, 3.13743 hours remaining, 212.453125 MB of memory in use. ENERGY: 5617000 621.2408 1812.2655 1751.2337 109.8005 -212364.7281 18269.5322 0.0000 0.0000 34423.9710 -155376.6843 298.5425 -189800.6553 -155281.7640 299.9122 51.0508 83.9652 559071.8917 13.6283 13.5955 PRESSURE: 5618000 -65.1371 -74.8424 47.4837 -74.8425 -92.7572 43.2233 47.4843 43.2246 -358.457 GPRESSURE: 5618000 -48.8642 -40.2876 109.296 -86.8294 -41.6977 -19.1734 10.0339 59.0827 -324.226 PRESSAVG: 5618000 -7.41426 16.1863 -3.30473 16.1863 2.78274 -16.4879 -3.30473 -16.4879 -3.3817 GPRESSAVG: 5618000 -7.86931 16.1594 -3.05651 16.685 3.00418 -16.9329 -3.39429 -16.4621 -3.30385 TIMING: 5618000 CPU: 14623.7, 0.0025568/step Wall: 14623.7, 0.0025568/step, 3.11219 hours remaining, 212.453125 MB of memory in use. ENERGY: 5618000 598.8498 1807.5340 1729.4927 87.7040 -211986.1274 18087.5107 0.0000 0.0000 34383.1545 -155291.8818 298.1885 -189675.0362 -155192.2525 299.4909 -172.1169 -138.2625 561866.8394 -2.6711 -2.7230 PRESSURE: 5619000 35.1781 80.4906 147.874 80.4901 139.773 -40.4614 147.874 -40.462 102.379 GPRESSURE: 5619000 73.218 120.85 170.451 134.809 140.432 58.0603 109.783 -88.1263 171.97 PRESSAVG: 5619000 7.13274 -12.4238 -10.9844 -12.4238 25.6348 -14.2688 -10.9844 -14.2688 -6.07526 GPRESSAVG: 5619000 7.38767 -12.7538 -11.091 -12.4879 25.4777 -14.0348 -10.9096 -14.7409 -6.42283 TIMING: 5619000 CPU: 14626.3, 0.00255696/step Wall: 14626.3, 0.00255696/step, 3.11167 hours remaining, 212.453125 MB of memory in use. ENERGY: 5619000 628.1707 1827.7908 1721.1424 93.7570 -212220.4273 18312.5462 0.0000 0.0000 34472.0217 -155164.9985 298.9592 -189637.0201 -155078.3570 299.8182 92.4436 128.5399 562081.5274 8.8974 8.8142 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5620000 WRITING COORDINATES TO RESTART FILE AT STEP 5620000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5620000 -13.7759 197.639 81.8311 197.639 -24.9947 154.257 81.8306 154.257 157.791 GPRESSURE: 5620000 14.0743 231.436 123.248 182.466 -24.7514 207.199 -27.9868 82.2024 225.402 PRESSAVG: 5620000 -8.98648 19.968 1.68039 19.968 5.86617 2.77296 1.68039 2.77291 4.66306 GPRESSAVG: 5620000 -8.88727 20.0399 1.52543 19.614 6.08145 2.50868 1.66447 2.99357 4.62261 TIMING: 5620000 CPU: 14628.9, 0.00263843/step Wall: 14628.9, 0.00263843/step, 3.21009 hours remaining, 212.453125 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: 5620000 556.4526 1823.4316 1724.1995 105.5007 -211969.3149 18117.6371 0.0000 0.0000 34632.8527 -155009.2407 300.3541 -189642.0934 -154921.0824 300.0364 39.6733 71.5748 560960.3909 0.5143 0.6056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5620000 WRITING VELOCITIES TO RESTART FILE AT STEP 5620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14633 LDB: ============== END OF LOAD BALANCING =============== 14633 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14633 LDB: ============= START OF LOAD BALANCING ============== 14633.2 LDB: Largest compute 5840 load 0.022525 is 18.9% of average load 0.119219 LDB: Average compute 0.001335 is 1.1% of average load 0.119219 LDB: TIME 14633.2 LOAD: AVG 0.119219 MAX 0.160348 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.156 MB LDB: TIME 14633.2 LOAD: AVG 0.119219 MAX 0.160348 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.156 MB LDB: TIME 14633.2 LOAD: AVG 0.119219 MAX 0.160348 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14633.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14633.2 PRESSURE: 5621000 308.223 -27.3314 135.768 -27.3302 -200.497 38.7999 135.768 38.8008 -34.177 GPRESSURE: 5621000 388.388 -39.6807 135.054 -36.1427 -208.831 -12.284 249.575 80.3706 -4.32589 PRESSAVG: 5621000 44.1182 33.9181 -32.0757 33.918 -23.6029 17.6017 -32.0757 17.6016 -20.645 GPRESSAVG: 5621000 44.2875 33.8405 -32.0925 33.9445 -23.4989 17.579 -32.0978 17.8063 -20.777 TIMING: 5621000 CPU: 14631.5, 0.00258159/step Wall: 14631.5, 0.00258159/step, 3.14022 hours remaining, 213.730469 MB of memory in use. ENERGY: 5621000 628.2111 1806.3346 1724.8518 95.4223 -212127.5785 18214.1064 0.0000 0.0000 34592.3590 -155066.2932 300.0029 -189658.6522 -154973.2709 300.2971 24.5165 58.4105 561263.3972 -0.0432 0.0039 PRESSURE: 5622000 59.176 39.9951 118.347 39.9934 -57.9649 96.4626 118.349 96.4626 -39.9229 GPRESSURE: 5622000 61.7382 -34.7807 73.6221 72.6658 -7.2534 62.3185 61.4051 94.2637 5.52237 PRESSAVG: 5622000 32.7924 20.0203 1.10612 20.0203 -36.932 4.46533 1.10611 4.46535 1.52524 GPRESSAVG: 5622000 32.5983 20.3524 0.833028 20.0534 -36.969 4.48405 1.4193 4.24125 1.51422 TIMING: 5622000 CPU: 14634.1, 0.00255826/step Wall: 14634.1, 0.00255826/step, 3.11113 hours remaining, 213.933594 MB of memory in use. ENERGY: 5622000 629.6565 1835.1957 1718.7378 112.5207 -212603.5035 18306.5701 0.0000 0.0000 34517.1216 -155483.7010 299.3504 -190000.8226 -155386.9441 298.9913 -12.9039 20.0024 562505.0856 -0.8714 -0.9522 PRESSURE: 5623000 -0.149771 6.49969 -5.48183 6.49989 -98.0101 33.9332 -5.48122 33.9326 -409.471 GPRESSURE: 5623000 14.1066 -42.1525 29.6276 126.892 -50.1133 65.0502 10.4921 -5.20062 -382.761 PRESSAVG: 5623000 10.3255 13.5174 -14.6823 13.5174 3.55236 -12.5617 -14.6823 -12.5617 -29.9698 GPRESSAVG: 5623000 10.3239 13.4784 -14.1303 13.5456 3.74061 -12.4212 -15.0471 -12.6302 -30.1158 TIMING: 5623000 CPU: 14636.6, 0.00257197/step Wall: 14636.6, 0.00257197/step, 3.12709 hours remaining, 213.933594 MB of memory in use. ENERGY: 5623000 602.9889 1857.2077 1725.6792 99.8492 -212254.4175 17995.6035 0.0000 0.0000 34555.1460 -155417.9430 299.6801 -189973.0890 -155316.7315 298.7427 -169.2103 -139.5892 560017.8686 -5.3640 -5.3504 PRESSURE: 5624000 -74.3042 -44.7548 74.0961 -44.7555 153.497 -79.8287 74.0955 -79.83 221.327 GPRESSURE: 5624000 -71.3966 -27.3617 90.8207 -29.2789 217.353 -106.848 63.8259 -65.9723 254.034 PRESSAVG: 5624000 1.62137 -10.0176 -14.8259 -10.0176 6.1165 -7.57562 -14.8259 -7.57562 9.87656 GPRESSAVG: 5624000 1.34194 -10.3084 -15.259 -10.0239 6.19589 -7.38567 -14.6946 -7.79475 10.0652 TIMING: 5624000 CPU: 14639.2, 0.0025552/step Wall: 14639.2, 0.0025552/step, 3.10599 hours remaining, 213.933594 MB of memory in use. ENERGY: 5624000 602.1252 1906.9912 1719.7155 107.0480 -212564.3240 18497.4228 0.0000 0.0000 34342.9635 -155388.0578 297.8400 -189731.0212 -155290.9299 299.2173 100.1736 133.3300 561945.6618 5.8715 5.8677 LDB: ============= START OF LOAD BALANCING ============== 14643.2 LDB: ============== END OF LOAD BALANCING =============== 14643.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14643.2 LDB: ============= START OF LOAD BALANCING ============== 14643.5 LDB: Largest compute 5840 load 0.021797 is 18.3% of average load 0.119341 LDB: Average compute 0.001337 is 1.1% of average load 0.119341 LDB: TIME 14643.5 LOAD: AVG 0.119341 MAX 0.16317 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.426 MB LDB: TIME 14643.5 LOAD: AVG 0.119341 MAX 0.16317 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: TIME 14643.5 LOAD: AVG 0.119341 MAX 0.16317 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14643.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14643.5 WRITING COORDINATES TO DCD FILE MD.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: 5625000 217.211 -92.6237 -154.419 -92.6216 28.6137 -86.4378 -154.419 -86.4362 71.8476 GPRESSURE: 5625000 219.612 -75.3026 -133.117 -109.801 22.0473 -15.4577 -209.403 -164.7 156.432 PRESSAVG: 5625000 -12.1507 -10.9599 -4.69877 -10.9599 5.73303 11.5248 -4.69878 11.5248 -15.0582 GPRESSAVG: 5625000 -11.8623 -10.8326 -4.4766 -11.1242 5.64617 11.2538 -4.75708 11.9461 -15.0332 TIMING: 5625000 CPU: 14642.3, 0.00308207/step Wall: 14642.3, 0.00308207/step, 3.74557 hours remaining, 212.386719 MB of memory in use. ENERGY: 5625000 606.5029 1805.4420 1708.0988 110.7417 -212420.2004 18393.1892 0.0000 0.0000 34450.0786 -155346.1472 298.7689 -189796.2259 -155247.5976 298.9452 105.8907 132.6973 562784.7701 -7.1586 -7.0831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5625000 PRESSURE: 5626000 173.243 99.1533 208.739 99.1539 62.5934 160.436 208.738 160.436 -25.0438 GPRESSURE: 5626000 210.816 82.685 181.126 85.9066 94.422 124.408 268.555 113.342 3.9247 PRESSAVG: 5626000 48.7333 49.272 -21.8793 49.272 -0.479302 -25.3412 -21.8793 -25.3412 -35.6406 GPRESSAVG: 5626000 48.919 49.3091 -22.1234 49.5724 -0.577725 -25.5401 -21.7271 -25.4213 -35.6152 TIMING: 5626000 CPU: 14644.8, 0.00257348/step Wall: 14644.8, 0.00257348/step, 3.12678 hours remaining, 212.386719 MB of memory in use. ENERGY: 5626000 618.7423 1808.4091 1736.5166 106.4388 -212523.2053 18472.0810 0.0000 0.0000 34479.1084 -155301.9091 299.0207 -189781.0174 -155204.4971 299.6592 70.2643 103.0544 561908.3749 4.2045 4.2420 PRESSURE: 5627000 -225.054 197.617 -81.7453 197.618 -162.836 -152.486 -81.7453 -152.487 -269.3 GPRESSURE: 5627000 -245.391 112.233 -52.5775 170.493 -93.4148 -204.854 -91.1843 -100.435 -227.903 PRESSAVG: 5627000 1.81358 29.1905 15.2635 29.1905 17.9604 -32.2541 15.2635 -32.2541 -5.39189 GPRESSAVG: 5627000 1.73772 29.0156 15.696 29.016 18.0376 -32.0134 15.3253 -32.061 -5.44115 TIMING: 5627000 CPU: 14647.4, 0.00255923/step Wall: 14647.4, 0.00255923/step, 3.10875 hours remaining, 212.386719 MB of memory in use. ENERGY: 5627000 649.1355 1818.3037 1740.8665 106.7515 -212408.6120 18167.0791 0.0000 0.0000 34249.2626 -155677.2131 297.0274 -189926.4757 -155593.4997 298.8683 -219.0631 -188.9031 562717.6128 4.7940 4.7781 PRESSURE: 5628000 -268.415 -236.165 77.8536 -236.166 -318.223 -62.3855 77.8545 -62.387 -196.52 GPRESSURE: 5628000 -249.219 -192.7 152.239 -197.941 -288.774 -195.647 72.7952 -31.6644 -151.434 PRESSAVG: 5628000 -5.75134 2.38208 -7.94759 2.38207 -8.69478 -8.37431 -7.94762 -8.37428 7.61736 GPRESSAVG: 5628000 -6.06234 2.44783 -7.99875 2.49766 -8.55404 -8.62029 -8.11838 -8.40131 7.71339 TIMING: 5628000 CPU: 14650, 0.00255567/step Wall: 14650, 0.00255567/step, 3.10372 hours remaining, 212.386719 MB of memory in use. ENERGY: 5628000 568.8111 1764.0334 1751.0460 104.6639 -212300.9157 17778.3424 0.0000 0.0000 34631.1023 -155702.9166 300.3389 -190334.0189 -155606.1984 298.0899 -261.0528 -229.8092 561510.6017 -2.2763 -2.3010 LDB: ============= START OF LOAD BALANCING ============== 14654 LDB: ============== END OF LOAD BALANCING =============== 14654 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14654 LDB: ============= START OF LOAD BALANCING ============== 14654.2 LDB: Largest compute 5840 load 0.021991 is 18.4% of average load 0.119226 LDB: Average compute 0.001342 is 1.1% of average load 0.119226 LDB: TIME 14654.3 LOAD: AVG 0.119226 MAX 0.159858 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.398 MB LDB: TIME 14654.3 LOAD: AVG 0.119226 MAX 0.159858 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.477 MB LDB: TIME 14654.3 LOAD: AVG 0.119226 MAX 0.159858 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.477 MB LDB: ============== END OF LOAD BALANCING =============== 14654.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14654.3 PRESSURE: 5629000 -247.437 75.273 174.722 75.2729 88.3966 76.1007 174.722 76.102 -214.969 GPRESSURE: 5629000 -208.508 33.7788 209.93 97.3024 118.711 80.6397 135.797 35.9688 -181.765 PRESSAVG: 5629000 -27.9668 1.09604 -16.9298 1.09604 8.00068 -14.5793 -16.9298 -14.5792 8.73371 GPRESSAVG: 5629000 -27.8842 0.97974 -17.2779 0.996916 7.87301 -14.2916 -16.6152 -14.829 8.54406 TIMING: 5629000 CPU: 14652.5, 0.00256668/step Wall: 14652.5, 0.00256668/step, 3.11637 hours remaining, 211.042969 MB of memory in use. ENERGY: 5629000 581.0265 1723.1876 1720.9559 101.8688 -212127.8163 18060.4258 0.0000 0.0000 34391.1625 -155549.1893 298.2580 -189940.3518 -155454.1399 298.5177 -124.6699 -90.5208 561482.7087 -3.7441 -3.8224 PRESSURE: 5630000 35.3023 36.5525 -70.0052 36.5527 -58.8202 252.929 -70.0048 252.93 -190.342 GPRESSURE: 5630000 77.2013 -24.0449 9.00866 144.871 12.666 227.436 -52.054 254.104 -196.546 PRESSAVG: 5630000 14.2408 2.93483 4.09635 2.93485 -24.3819 27.0113 4.09633 27.0112 24.7481 GPRESSAVG: 5630000 14.1912 3.05738 4.50381 3.12149 -23.8955 26.6959 4.21696 27.4868 24.4616 TIMING: 5630000 CPU: 14655.1, 0.00255515/step Wall: 14655.1, 0.00255515/step, 3.10167 hours remaining, 211.113281 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: 5630000 597.2746 1794.1730 1701.5768 104.6745 -212286.0474 18183.2503 0.0000 0.0000 34494.2986 -155410.7995 299.1524 -189905.0982 -155320.4089 299.4463 -71.2868 -35.5597 560607.6151 4.8690 4.9191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5630000 WRITING COORDINATES TO DCD FILE MD.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 -205.95 127.834 152.894 127.833 -213.127 72.5845 152.895 72.5849 -129.561 GPRESSURE: 5631000 -128.602 138.257 34.4227 107.581 -215.373 106.09 223.753 74.7207 -116.041 PRESSAVG: 5631000 -14.4909 22.7443 0.275047 22.7442 24.4387 16.8033 0.27506 16.8033 12.335 GPRESSAVG: 5631000 -14.3719 22.8734 0.19963 22.6211 24.0314 17.084 -0.024816 16.905 12.2623 TIMING: 5631000 CPU: 14657.7, 0.00257665/step Wall: 14657.7, 0.00257665/step, 3.12705 hours remaining, 211.113281 MB of memory in use. ENERGY: 5631000 606.6907 1811.0500 1710.6895 96.6622 -211892.6714 17957.5432 0.0000 0.0000 34403.0817 -155306.9540 298.3614 -189710.0357 -155211.3655 299.6512 -182.8790 -153.3389 562015.7656 7.4276 7.3073 PRESSURE: 5632000 -394.611 -78.5252 254.039 -78.525 -56.7386 -35.2342 254.04 -35.2356 -85.046 GPRESSURE: 5632000 -360.853 -39.2307 228.667 -96.6715 -5.90022 -8.46573 290.85 -0.694319 -53.547 PRESSAVG: 5632000 7.76742 -11.8216 6.74353 -11.8216 19.5953 2.73019 6.74352 2.73021 -5.34512 GPRESSAVG: 5632000 7.7772 -11.8229 6.87222 -11.8065 19.5677 2.891 6.4015 2.61159 -5.2957 TIMING: 5632000 CPU: 14660.2, 0.0025591/step Wall: 14660.2, 0.0025591/step, 3.10504 hours remaining, 211.113281 MB of memory in use. ENERGY: 5632000 599.6430 1822.3502 1710.2233 107.2147 -212632.9073 18167.6935 0.0000 0.0000 34244.6867 -155981.0959 296.9877 -190225.7826 -155885.9054 298.8204 -178.7987 -140.1001 562731.2867 7.3392 7.3497 LDB: ============= START OF LOAD BALANCING ============== 14664.3 LDB: ============== END OF LOAD BALANCING =============== 14664.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14664.3 LDB: ============= START OF LOAD BALANCING ============== 14664.5 LDB: Largest compute 5840 load 0.023023 is 19.3% of average load 0.119287 LDB: Average compute 0.001340 is 1.1% of average load 0.119287 LDB: TIME 14664.5 LOAD: AVG 0.119287 MAX 0.162158 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 14664.5 LOAD: AVG 0.119287 MAX 0.162158 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 14664.5 LOAD: AVG 0.119287 MAX 0.162158 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: ============== END OF LOAD BALANCING =============== 14664.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14664.5 PRESSURE: 5633000 -162.514 32.8186 -39.9942 32.8184 138.22 176.954 -39.9945 176.954 97.415 GPRESSURE: 5633000 -95.1387 43.1531 1.50221 88.6489 164.587 135.109 -56.0185 216.981 88.2335 PRESSAVG: 5633000 -2.57328 6.06572 -12.7805 6.06569 -14.4658 -4.28688 -12.7805 -4.28688 18.7886 GPRESSAVG: 5633000 -2.50403 6.22678 -12.931 5.9532 -14.4457 -4.1641 -12.4016 -4.40779 18.8352 TIMING: 5633000 CPU: 14662.8, 0.00257731/step Wall: 14662.8, 0.00257731/step, 3.12642 hours remaining, 212.835938 MB of memory in use. ENERGY: 5633000 594.6868 1772.2403 1742.9064 99.4149 -212766.5283 18444.4418 0.0000 0.0000 34369.9055 -155742.9327 298.0736 -190112.8382 -155651.2833 297.8552 24.3737 52.5607 561979.1473 0.5832 0.6285 PRESSURE: 5634000 -50.5924 84.1489 117.871 84.1481 -136.024 86.1678 117.871 86.1659 -212.596 GPRESSURE: 5634000 -21.0571 67.1407 195.452 9.48255 -53.2098 31.0562 36.9628 110.015 -211.181 PRESSAVG: 5634000 19.5428 -18.1692 -11.9285 -18.1692 4.84599 15.6411 -11.9285 15.6411 -11.4955 GPRESSAVG: 5634000 19.416 -18.4706 -11.7958 -18.0423 4.78889 15.3982 -12.0114 15.7487 -11.5196 TIMING: 5634000 CPU: 14665.4, 0.00256126/step Wall: 14665.4, 0.00256126/step, 3.10624 hours remaining, 213.039062 MB of memory in use. ENERGY: 5634000 608.1771 1776.4721 1733.9661 115.8398 -212296.5560 17980.8207 0.0000 0.0000 34358.9464 -155722.3338 297.9786 -190081.2802 -155633.1107 297.9446 -133.0710 -95.1494 560699.3679 4.2978 4.2284 PRESSURE: 5635000 -203.837 -52.5611 -56.677 -52.5598 -329.035 38.8369 -56.6783 38.8342 -251.078 GPRESSURE: 5635000 -164.689 -18.4445 -17.2523 -18.3804 -328.888 83.3149 -2.08039 14.7036 -192.707 PRESSAVG: 5635000 8.28971 4.50464 9.47258 4.50464 -23.3486 24.3627 9.47257 24.3628 16.2813 GPRESSAVG: 5635000 8.31556 4.53257 8.90394 4.83576 -23.5191 24.3283 9.37503 24.3814 16.3305 TIMING: 5635000 CPU: 14667.9, 0.00255875/step Wall: 14667.9, 0.00255875/step, 3.10249 hours remaining, 213.039062 MB of memory in use. ENERGY: 5635000 593.4266 1795.6066 1714.0637 104.1967 -211905.8499 17752.2764 0.0000 0.0000 34418.7045 -155527.5754 298.4969 -189946.2800 -155436.6794 298.8368 -261.3163 -228.7614 560484.1998 0.4075 0.3756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5635000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5635000 WRITING COORDINATES TO RESTART FILE AT STEP 5635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5636000 -150.823 -84.1714 -95.0699 -84.1723 -56.511 98.9245 -95.0703 98.9228 -189.212 GPRESSURE: 5636000 -174.517 -82.7484 -56.1045 -63.9268 -3.75876 91.9142 -92.2549 11.0559 -138.4 PRESSAVG: 5636000 1.82878 -4.00753 -4.57925 -4.00754 -9.45591 -0.695428 -4.57928 -0.695415 7.29043 GPRESSAVG: 5636000 1.86804 -4.02455 -4.67888 -4.43506 -9.12652 -1.23375 -4.19345 -0.68033 7.26734 TIMING: 5636000 CPU: 14670.5, 0.00261867/step Wall: 14670.5, 0.00261867/step, 3.17441 hours remaining, 213.039062 MB of memory in use. ENERGY: 5636000 635.3358 1835.6744 1711.0462 104.6815 -212419.7962 18176.6568 0.0000 0.0000 34619.5137 -155336.8879 300.2384 -189956.4016 -155237.5065 299.1040 -132.1819 -105.5587 560680.5100 -0.1122 0.0030 LDB: ============= START OF LOAD BALANCING ============== 14674.6 LDB: ============== END OF LOAD BALANCING =============== 14674.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14674.6 LDB: ============= START OF LOAD BALANCING ============== 14674.8 LDB: Largest compute 5840 load 0.022151 is 18.6% of average load 0.119310 LDB: Average compute 0.001339 is 1.1% of average load 0.119310 LDB: TIME 14674.8 LOAD: AVG 0.11931 MAX 0.163879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 14674.8 LOAD: AVG 0.11931 MAX 0.163879 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.633 MB LDB: TIME 14674.8 LOAD: AVG 0.11931 MAX 0.163879 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.633 MB LDB: ============== END OF LOAD BALANCING =============== 14674.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14674.8 PRESSURE: 5637000 117.275 50.4772 32.3626 50.4764 14.0981 122.556 32.3624 122.557 64.3417 GPRESSURE: 5637000 167.585 94.6584 24.9598 -3.73989 54.6026 151.035 82.6831 21.3441 69.8225 PRESSAVG: 5637000 -5.52562 8.9154 -7.7034 8.9154 3.79525 16.8821 -7.70335 16.8821 13.2388 GPRESSAVG: 5637000 -5.86417 8.72032 -7.49852 9.09487 3.89866 17.4637 -7.69327 16.4462 13.3978 TIMING: 5637000 CPU: 14673.1, 0.00257909/step Wall: 14673.1, 0.00257909/step, 3.12571 hours remaining, 211.093750 MB of memory in use. ENERGY: 5637000 572.6821 1733.9380 1745.6689 107.7303 -212842.0873 18531.3710 0.0000 0.0000 34660.9117 -155489.7854 300.5974 -190150.6971 -155399.2356 299.0549 65.2384 97.3367 561453.2751 3.8361 3.8108 PRESSURE: 5638000 -121.518 92.8181 -5.14427 92.8177 64.6616 67.746 -5.14431 67.7454 -69.1614 GPRESSURE: 5638000 -114.487 90.2733 -87.7342 135.401 49.1855 72.4824 -13.08 49.4947 22.4141 PRESSAVG: 5638000 -34.4095 -13.7386 -30.8793 -13.7386 22.8649 -2.85613 -30.8794 -2.85609 2.03171 GPRESSAVG: 5638000 -34.2282 -14.255 -30.839 -13.8758 22.7269 -2.90289 -31.134 -2.60869 1.88614 TIMING: 5638000 CPU: 14675.7, 0.00255659/step Wall: 14675.7, 0.00255659/step, 3.09774 hours remaining, 211.093750 MB of memory in use. ENERGY: 5638000 606.3481 1796.2781 1729.1571 98.0640 -212125.0931 18073.9399 0.0000 0.0000 34447.4773 -155373.8286 298.7464 -189821.3059 -155281.8340 299.3591 -42.0059 -14.2958 562573.0281 -3.1709 -3.2050 PRESSURE: 5639000 -191.739 -21.7218 -123.445 -21.7225 -78.8697 -97.2975 -123.443 -97.2977 -48.0704 GPRESSURE: 5639000 -154.616 -26.5437 -75.0588 -30.5702 -17.6395 -60.3111 -94.6842 -73.4477 -59.0418 PRESSAVG: 5639000 -16.4964 7.3553 16.8543 7.3553 -12.0609 -10.1211 16.8543 -10.1212 16.7321 GPRESSAVG: 5639000 -16.517 7.11899 16.876 7.52155 -12.153 -10.1183 16.8866 -10.2496 16.8738 TIMING: 5639000 CPU: 14678.2, 0.00255549/step Wall: 14678.2, 0.00255549/step, 3.09569 hours remaining, 211.093750 MB of memory in use. ENERGY: 5639000 624.0841 1777.4525 1735.3283 100.5106 -212260.6580 18119.9762 0.0000 0.0000 34543.3855 -155359.9209 299.5782 -189903.3064 -155261.0260 299.1177 -106.2265 -77.0991 562271.3322 -3.9417 -3.9321 WRITING COORDINATES TO DCD FILE MD.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 -0.0765355 -59.209 -23.5705 -59.2089 -29.4027 -44.2332 -23.5705 -44.2332 -108.407 GPRESSURE: 5640000 50.3977 -13.6659 -18.6368 -101.505 -35.2751 -54.9631 39.3101 -96.11 -67.5748 PRESSAVG: 5640000 19.9144 -9.39099 -19.8658 -9.39098 21.9449 12.0738 -19.8658 12.0738 -14.2495 GPRESSAVG: 5640000 19.8159 -9.17511 -19.7743 -9.30458 22.0303 11.9003 -20.068 11.9578 -14.1211 TIMING: 5640000 CPU: 14680.8, 0.00258971/step Wall: 14680.8, 0.00258971/step, 3.13643 hours remaining, 211.093750 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: 5640000 637.1848 1823.5940 1746.1205 94.9128 -212154.6017 18284.4533 0.0000 0.0000 34354.6529 -155213.6834 297.9414 -189568.3363 -155128.0932 299.5425 -45.9621 -17.4841 561483.0969 9.2033 9.2417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5640000 LDB: ============= START OF LOAD BALANCING ============== 14684.9 LDB: ============== END OF LOAD BALANCING =============== 14684.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14684.9 LDB: ============= START OF LOAD BALANCING ============== 14685.1 LDB: Largest compute 5840 load 0.021723 is 18.2% of average load 0.119205 LDB: Average compute 0.001341 is 1.1% of average load 0.119205 LDB: TIME 14685.1 LOAD: AVG 0.119205 MAX 0.164521 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.613 MB LDB: TIME 14685.1 LOAD: AVG 0.119205 MAX 0.164521 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.684 MB LDB: TIME 14685.1 LOAD: AVG 0.119205 MAX 0.164521 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.684 MB LDB: ============== END OF LOAD BALANCING =============== 14685.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14685.1 PRESSURE: 5641000 25.263 -24.2412 25.2814 -24.2415 -220.997 185.077 25.2809 185.075 142.268 GPRESSURE: 5641000 78.6607 35.1135 -9.43997 -36.6816 -213.458 204.192 90.2457 128.718 180.23 PRESSAVG: 5641000 14.1093 -11.5438 -2.06606 -11.5438 -17.7302 0.263389 -2.06604 0.263345 -28.2623 GPRESSAVG: 5641000 14.3467 -11.6917 -2.45106 -11.8431 -17.8829 0.584627 -1.72638 0.412675 -28.3806 TIMING: 5641000 CPU: 14683.4, 0.00257111/step Wall: 14683.4, 0.00257111/step, 3.11319 hours remaining, 213.156250 MB of memory in use. ENERGY: 5641000 631.0997 1783.2976 1715.9977 107.5134 -212109.4932 18194.4861 0.0000 0.0000 34576.0952 -155101.0034 299.8618 -189677.0986 -155010.0726 299.8443 -17.8221 15.1442 562648.4048 -10.6278 -10.6389 PRESSURE: 5642000 -93.8933 -102.581 -70.4654 -102.581 -221.523 -68.7193 -70.4649 -68.7187 256.863 GPRESSURE: 5642000 -110.495 -144.184 -96.2865 -37.692 -123.195 -63.9831 -81.9639 -37.2984 263.426 PRESSAVG: 5642000 18.111 -58.7177 7.05793 -58.7177 -37.0042 26.6939 7.05793 26.6939 15.725 GPRESSAVG: 5642000 17.7664 -58.7983 7.2302 -58.4627 -36.9382 26.6558 7.21849 26.5202 15.9537 TIMING: 5642000 CPU: 14686, 0.0025649/step Wall: 14686, 0.0025649/step, 3.10496 hours remaining, 213.156250 MB of memory in use. ENERGY: 5642000 592.3905 1790.5803 1703.8809 96.5932 -212227.1565 18232.4866 0.0000 0.0000 34579.6241 -155231.6008 299.8924 -189811.2250 -155135.9842 299.7302 -19.5177 9.9118 561244.8006 -1.0561 -1.0727 PRESSURE: 5643000 148.074 68.5379 -34.4289 68.5369 354.444 -67.8234 -34.429 -67.8227 -9.91675 GPRESSURE: 5643000 182.71 46.64 -70.7254 32.3702 415.218 -30.1121 59.1305 -26.7309 -22.7088 PRESSAVG: 5643000 -21.1066 17.5171 -16.3809 17.517 43.7591 44.095 -16.3809 44.095 -25.7 GPRESSAVG: 5643000 -21.1755 17.7188 -16.2986 17.0138 44.1428 44.1693 -16.1293 43.7696 -25.9917 TIMING: 5643000 CPU: 14688.5, 0.00256495/step Wall: 14688.5, 0.00256495/step, 3.1043 hours remaining, 213.156250 MB of memory in use. ENERGY: 5643000 630.5099 1792.7931 1741.9157 113.1880 -212526.9733 18553.3334 0.0000 0.0000 34471.9614 -155223.2717 298.9587 -189695.2331 -155135.4176 299.5079 164.2005 191.7399 561633.5546 -1.0158 -1.0081 PRESSURE: 5644000 226.038 25.9461 -37.9402 25.9466 10.8288 6.41401 -37.9412 6.41145 156.757 GPRESSURE: 5644000 224.056 38.2699 21.3572 50.3152 53.7956 2.15211 -52.0916 -14.4259 219.251 PRESSAVG: 5644000 -3.62274 7.93177 27.1922 7.93178 19.5431 -2.43219 27.1922 -2.43219 -6.41014 GPRESSAVG: 5644000 -3.80048 7.71394 26.9104 8.00423 19.3929 -2.65982 27.0921 -1.99133 -6.27504 TIMING: 5644000 CPU: 14691.1, 0.00256378/step Wall: 14691.1, 0.00256378/step, 3.10217 hours remaining, 213.156250 MB of memory in use. ENERGY: 5644000 569.7080 1809.5028 1713.7642 107.9613 -212761.7600 18522.9842 0.0000 0.0000 34591.5014 -155446.3380 299.9954 -190037.8394 -155349.4342 299.5780 131.2080 165.7009 561487.3079 3.1701 3.1058 LDB: ============= START OF LOAD BALANCING ============== 14695.1 LDB: ============== END OF LOAD BALANCING =============== 14695.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14695.1 LDB: ============= START OF LOAD BALANCING ============== 14695.4 LDB: Largest compute 5840 load 0.022279 is 18.7% of average load 0.119264 LDB: Average compute 0.001342 is 1.1% of average load 0.119264 LDB: TIME 14695.4 LOAD: AVG 0.119264 MAX 0.164821 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.723 MB LDB: TIME 14695.4 LOAD: AVG 0.119264 MAX 0.164821 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.793 MB LDB: TIME 14695.4 LOAD: AVG 0.119264 MAX 0.164821 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.793 MB LDB: ============== END OF LOAD BALANCING =============== 14695.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14695.4 PRESSURE: 5645000 -323.46 -90.7043 -129.099 -90.7046 6.094 71.3018 -129.101 71.3039 -177.131 GPRESSURE: 5645000 -277.552 -2.43974 -139.053 -73.9771 18.7426 80.1963 -176.884 49.0694 -134.87 PRESSAVG: 5645000 8.79207 -1.76786 -0.143002 -1.76787 8.9754 -20.3461 -0.142983 -20.3461 -11.1037 GPRESSAVG: 5645000 9.25051 -1.30838 0.228076 -1.68636 8.982 -20.3174 -0.512721 -20.456 -11.2712 TIMING: 5645000 CPU: 14693.7, 0.0025756/step Wall: 14693.7, 0.0025756/step, 3.11576 hours remaining, 211.339844 MB of memory in use. ENERGY: 5645000 594.2005 1857.9476 1708.3538 112.3914 -212220.2131 18102.7157 0.0000 0.0000 34551.0026 -155293.6015 299.6442 -189844.6041 -155190.6606 299.2986 -164.8324 -131.2265 563312.6464 2.2213 2.3204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5645000 WRITING COORDINATES TO DCD FILE MD.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 -158.647 -143.175 123.007 -143.177 30.0351 -139.091 123.007 -139.089 -97.8531 GPRESSURE: 5646000 -44.8732 -197.525 180.252 -138.708 28.3818 -93.7402 91.0019 -186.028 -113.993 PRESSAVG: 5646000 28.552 12.146 -8.55828 12.146 3.23438 -13.0949 -8.55828 -13.0949 -13.5043 GPRESSAVG: 5646000 28.5076 12.2295 -8.92838 12.0828 3.21865 -13.418 -8.43597 -12.9825 -13.3517 TIMING: 5646000 CPU: 14696.2, 0.00257248/step Wall: 14696.2, 0.00257248/step, 3.11128 hours remaining, 211.339844 MB of memory in use. ENERGY: 5646000 596.6117 1779.2859 1736.9911 102.2846 -212488.7004 18208.0467 0.0000 0.0000 34506.2030 -155559.2773 299.2557 -190065.4804 -155467.8402 298.8156 -75.4882 -43.4948 561968.8971 6.0940 6.1249 PRESSURE: 5647000 -119.234 16.2895 -64.7305 16.2902 -279.249 -164.266 -64.73 -164.264 22.5337 GPRESSURE: 5647000 -101.14 59.1529 -36.8193 44.8283 -248.302 -73.0027 -141.969 -235.152 80.6842 PRESSAVG: 5647000 13.4099 -10.5235 -10.31 -10.5235 -24.0803 -28.1561 -10.31 -28.1561 9.94768 GPRESSAVG: 5647000 13.2369 -10.9271 -9.9935 -10.7057 -24.0994 -28.0574 -10.436 -28.3641 10.1399 TIMING: 5647000 CPU: 14698.8, 0.00255471/step Wall: 14698.8, 0.00255471/step, 3.08907 hours remaining, 211.339844 MB of memory in use. ENERGY: 5647000 646.0923 1826.3584 1760.0726 120.5106 -212221.5394 18104.9435 0.0000 0.0000 34762.6881 -155000.8740 301.4801 -189763.5621 -154908.7903 299.5263 -125.3165 -89.5858 562547.9792 -0.2409 -0.2409 PRESSURE: 5648000 -212.874 149.785 -48.5945 149.785 28.914 -6.64395 -48.5949 -6.64486 -54.3468 GPRESSURE: 5648000 -182.203 148.39 -12.9337 164.982 51.7998 31.7406 -31.2314 0.211707 -30.2123 PRESSAVG: 5648000 -25.6521 -11.4228 13.2817 -11.4228 36.4215 5.97056 13.2817 5.97054 3.75549 GPRESSAVG: 5648000 -25.4246 -11.1861 13.1903 -11.0957 36.3232 5.80033 13.2067 6.11924 3.8271 TIMING: 5648000 CPU: 14701.3, 0.00256058/step Wall: 14701.3, 0.00256058/step, 3.09546 hours remaining, 211.339844 MB of memory in use. ENERGY: 5648000 620.7317 1774.0871 1738.4076 106.6705 -212456.4385 18152.0614 0.0000 0.0000 34916.1918 -155148.2884 302.8113 -190064.4803 -155050.2044 300.4976 -79.4355 -53.5383 562720.8701 4.8416 4.9086 LDB: ============= START OF LOAD BALANCING ============== 14705.4 LDB: ============== END OF LOAD BALANCING =============== 14705.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14705.4 LDB: ============= START OF LOAD BALANCING ============== 14705.6 LDB: Largest compute 5840 load 0.019608 is 16.4% of average load 0.119228 LDB: Average compute 0.001338 is 1.1% of average load 0.119228 LDB: TIME 14705.6 LOAD: AVG 0.119228 MAX 0.162961 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.27 MB LDB: TIME 14705.6 LOAD: AVG 0.119228 MAX 0.162961 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.34 MB LDB: TIME 14705.6 LOAD: AVG 0.119228 MAX 0.162961 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.34 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14705.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14705.6 PRESSURE: 5649000 -93.9899 -98.2901 32.7278 -98.289 -17.289 -28.6116 32.7267 -28.6131 13.9798 GPRESSURE: 5649000 -85.4734 -63.2216 68.1419 -226.903 35.8749 -82.2997 14.2108 70.4769 46.8482 PRESSAVG: 5649000 50.6557 -2.83302 -8.49974 -2.83301 -46.2667 -0.438875 -8.49973 -0.438863 3.5607 GPRESSAVG: 5649000 50.4169 -2.82977 -8.50314 -3.06691 -45.8999 -0.221897 -8.24517 -0.213089 3.34555 TIMING: 5649000 CPU: 14703.9, 0.00256615/step Wall: 14703.9, 0.00256615/step, 3.10148 hours remaining, 212.757812 MB of memory in use. ENERGY: 5649000 597.2444 1838.2589 1735.1148 111.7548 -212085.3914 18273.4129 0.0000 0.0000 34642.1508 -154887.4548 300.4347 -189529.6056 -154801.1076 300.0792 -32.4330 -0.9168 562157.7355 2.6499 2.6208 WRITING COORDINATES TO DCD FILE MD.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: 5650000 -175.679 -150.074 -101.571 -150.073 -31.6171 -59.4032 -101.572 -59.4044 -52.6643 GPRESSURE: 5650000 -133.387 -211.83 -81.1241 -117.211 -36.1011 -14.4322 -123.322 -141.787 12.3949 PRESSAVG: 5650000 19.1832 -6.74028 -25.2065 -6.74027 16.2186 11.6706 -25.2066 11.6707 -16.763 GPRESSAVG: 5650000 19.2352 -7.08733 -25.0535 -6.56282 15.9038 11.3729 -25.4432 11.5142 -16.4529 TIMING: 5650000 CPU: 14706.5, 0.00261484/step Wall: 14706.5, 0.00261484/step, 3.1596 hours remaining, 213.085938 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: 5650000 578.2459 1807.4278 1732.2948 98.0014 -211913.5561 18122.1411 0.0000 0.0000 34539.0138 -155036.4312 299.5402 -189575.4450 -154935.6313 299.7527 -86.6535 -52.3645 563233.8121 6.2130 6.2287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5650000 PRESSURE: 5651000 -164.036 6.95496 -19.8359 6.95457 -188.368 113.42 -19.836 113.42 -213.462 GPRESSURE: 5651000 -91.0999 24.2199 -52.1713 31.3698 -143.353 138.224 -17.9194 134.653 -234.566 PRESSAVG: 5651000 39.3166 -0.067927 -11.2997 -0.0679162 -37.714 13.7074 -11.2997 13.7074 9.16639 GPRESSAVG: 5651000 39.2987 0.612062 -10.8162 -0.289665 -37.6376 14.022 -11.5536 13.9439 8.92815 TIMING: 5651000 CPU: 14709.1, 0.0025669/step Wall: 14709.1, 0.0025669/step, 3.10096 hours remaining, 213.085938 MB of memory in use. ENERGY: 5651000 596.6050 1855.8981 1717.4357 106.6839 -212114.8726 18032.0190 0.0000 0.0000 34338.2048 -155468.0261 297.7987 -189806.2309 -155374.0917 298.9421 -188.6220 -156.3396 562961.4452 3.5897 3.5298 PRESSURE: 5652000 112.671 -39.9989 -10.0886 -39.9983 -75.9061 -71.9025 -10.0884 -71.9016 65.0254 GPRESSURE: 5652000 191.971 5.32758 0.994651 -39.1532 -76.6129 -30.0507 15.8863 -159.78 94.9179 PRESSAVG: 5652000 35.2462 19.8497 -1.50154 19.8497 -31.5096 -23.4796 -1.50154 -23.4796 -6.22308 GPRESSAVG: 5652000 35.0728 19.6621 -1.90274 19.9521 -31.4249 -23.7301 -1.13051 -23.2299 -6.07427 TIMING: 5652000 CPU: 14711.6, 0.00255368/step Wall: 14711.6, 0.00255368/step, 3.08428 hours remaining, 213.085938 MB of memory in use. ENERGY: 5652000 590.2718 1741.1302 1705.0121 108.6343 -212520.6725 18204.7316 0.0000 0.0000 34321.9587 -155848.9337 297.6578 -190170.8924 -155761.5306 298.3801 33.9301 70.0921 560202.2788 -0.8288 -0.8088 LDB: ============= START OF LOAD BALANCING ============== 14715.7 LDB: ============== END OF LOAD BALANCING =============== 14715.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14715.7 LDB: ============= START OF LOAD BALANCING ============== 14715.9 LDB: Largest compute 5840 load 0.020615 is 17.3% of average load 0.119192 LDB: Average compute 0.001343 is 1.1% of average load 0.119192 LDB: TIME 14715.9 LOAD: AVG 0.119192 MAX 0.162106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 14715.9 LOAD: AVG 0.119192 MAX 0.162106 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: TIME 14715.9 LOAD: AVG 0.119192 MAX 0.162106 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14715.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14715.9 PRESSURE: 5653000 -115.376 80.7502 70.2695 80.7513 -141.486 -3.34747 70.271 -3.34782 -401.524 GPRESSURE: 5653000 -107.675 12.9999 -8.14711 89.4001 -105.13 -57.1721 145.066 10.078 -348.761 PRESSAVG: 5653000 61.191 6.71199 2.00745 6.71199 -12.3205 -33.0636 2.00746 -33.0636 -32.905 GPRESSAVG: 5653000 61.3963 6.55709 2.0867 6.71092 -12.514 -32.9164 2.06345 -33.2474 -32.9665 TIMING: 5653000 CPU: 14714.2, 0.002565/step Wall: 14714.2, 0.002565/step, 3.09723 hours remaining, 211.296875 MB of memory in use. ENERGY: 5653000 596.3017 1812.4665 1753.0359 93.3234 -212186.7656 17866.2359 0.0000 0.0000 34346.9938 -155718.4084 297.8749 -190065.4022 -155623.9079 298.5395 -219.4619 -187.1886 560047.8401 5.3219 5.3053 PRESSURE: 5654000 -177.82 -220.744 120.001 -220.745 -257.082 -114.124 120.001 -114.124 -151.874 GPRESSURE: 5654000 -128.776 -230.644 182.624 -190.307 -240.44 -163.4 44.8392 -145.7 -122.395 PRESSAVG: 5654000 11.04 12.7549 2.00356 12.7549 22.0711 6.69915 2.00351 6.69916 -25.2743 GPRESSAVG: 5654000 10.8098 12.7063 1.76405 12.4398 22.2421 6.21028 2.14212 6.45951 -25.314 TIMING: 5654000 CPU: 14716.8, 0.002561/step Wall: 14716.8, 0.002561/step, 3.09169 hours remaining, 211.296875 MB of memory in use. ENERGY: 5654000 621.0516 1771.6164 1740.5585 98.3883 -211899.6440 17819.4198 0.0000 0.0000 34859.8711 -154988.7382 302.3229 -189848.6094 -154897.4650 299.4342 -195.5922 -163.8707 562242.8565 2.6123 2.5793 PRESSURE: 5655000 -51.2277 -61.5785 41.6538 -61.5785 3.30348 27.6716 41.6539 27.6714 246.615 GPRESSURE: 5655000 -47.7997 -69.1343 76.9971 -44.445 38.3342 -101.977 -1.81325 80.9557 293.527 PRESSAVG: 5655000 6.28753 -13.96 -25.1882 -13.96 -1.18649 10.1815 -25.1881 10.1815 18.8873 GPRESSAVG: 5655000 6.17274 -14.1378 -24.9618 -14.0526 -1.0482 10.2442 -25.2477 10.0917 18.6514 TIMING: 5655000 CPU: 14719.3, 0.00256637/step Wall: 14719.3, 0.00256637/step, 3.09746 hours remaining, 211.296875 MB of memory in use. ENERGY: 5655000 589.2956 1831.2148 1732.2261 97.3239 -212117.3384 18229.7488 0.0000 0.0000 34527.8640 -155109.6653 299.4435 -189637.5293 -155014.1938 300.4547 66.2303 94.6871 561100.6832 7.9961 7.9253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5655000 WRITING COORDINATES TO DCD FILE MD.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 9.50051 -84.1371 -77.5835 -84.137 45.1727 45.3591 -77.5826 45.3587 23.3004 GPRESSURE: 5656000 -21.1092 40.8338 -56.7498 -141.458 106.523 -2.0838 -23.6248 20.0831 94.5029 PRESSAVG: 5656000 28.3134 -5.0055 -40.3889 -5.00553 -21.2427 -24.7024 -40.3889 -24.7024 -6.12238 GPRESSAVG: 5656000 28.4527 -4.8786 -40.5097 -5.05189 -21.1721 -24.1794 -40.2717 -24.9288 -6.16585 TIMING: 5656000 CPU: 14721.9, 0.00259692/step Wall: 14721.9, 0.00259692/step, 3.13361 hours remaining, 211.296875 MB of memory in use. ENERGY: 5656000 616.4780 1770.7105 1749.2414 100.1589 -212217.9787 18356.0697 0.0000 0.0000 34628.6253 -154996.6950 300.3174 -189625.3203 -154905.7517 299.7744 25.9912 59.9722 562071.4894 0.3161 0.3716 LDB: ============= START OF LOAD BALANCING ============== 14726 LDB: ============== END OF LOAD BALANCING =============== 14726 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14726 LDB: ============= START OF LOAD BALANCING ============== 14726.2 LDB: Largest compute 5840 load 0.020284 is 17.0% of average load 0.119230 LDB: Average compute 0.001345 is 1.1% of average load 0.119230 LDB: TIME 14726.2 LOAD: AVG 0.11923 MAX 0.164416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 14726.2 LOAD: AVG 0.11923 MAX 0.164416 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 14726.2 LOAD: AVG 0.11923 MAX 0.164416 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 14726.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14726.2 PRESSURE: 5657000 -62.1898 107.846 48.8627 107.846 147.005 -44.7499 48.8633 -44.749 -33.5253 GPRESSURE: 5657000 -73.6066 158.406 31.6565 71.1356 192.777 -129.417 -5.29814 -59.3153 33.3408 PRESSAVG: 5657000 -56.7716 -3.23231 7.85788 -3.23232 45.7515 4.43515 7.85792 4.43513 21.1146 GPRESSAVG: 5657000 -56.8331 -3.34536 7.66353 -3.4983 45.484 4.17681 7.86184 4.90039 21.2432 TIMING: 5657000 CPU: 14724.5, 0.00257195/step Wall: 14724.5, 0.00257195/step, 3.10277 hours remaining, 210.582031 MB of memory in use. ENERGY: 5657000 607.7328 1802.4967 1754.3432 102.5871 -211898.7904 18131.8427 0.0000 0.0000 34729.7109 -154770.0768 301.1941 -189499.7878 -154681.1892 300.8000 17.0967 50.8371 561922.5892 3.3648 3.2980 PRESSURE: 5658000 -17.7941 -64.9447 -33.7084 -64.9458 62.0237 102.045 -33.7079 102.045 86.9542 GPRESSURE: 5658000 49.6254 -18.1007 15.0814 -80.5708 85.134 158.155 18.7455 156.973 96.1425 PRESSAVG: 5658000 -46.7366 -2.80432 -7.19899 -2.8043 11.6365 -3.24015 -7.199 -3.2401 33.9744 GPRESSAVG: 5658000 -46.7846 -2.6476 -6.95617 -2.51641 11.9134 -3.31159 -7.28328 -2.88371 33.9541 TIMING: 5658000 CPU: 14727.1, 0.0025605/step Wall: 14727.1, 0.0025605/step, 3.08825 hours remaining, 210.781250 MB of memory in use. ENERGY: 5658000 612.6824 1767.7848 1743.8931 114.4815 -212274.3451 18162.8800 0.0000 0.0000 34656.5485 -155216.0748 300.5596 -189872.6233 -155126.4281 300.7034 43.7280 76.9673 559479.4182 -0.3752 -0.3057 PRESSURE: 5659000 153.485 -57.8161 30.5157 -57.8152 -39.0335 -16.7732 30.5162 -16.7753 50.1899 GPRESSURE: 5659000 193.298 -9.06006 160.028 -125.034 -25.2087 -86.2115 32.0945 71.4868 94.1583 PRESSAVG: 5659000 -34.5221 -11.897 20.0912 -11.897 12.445 -18.5585 20.0913 -18.5585 17.2262 GPRESSAVG: 5659000 -34.2228 -12.3384 20.1468 -12.0218 12.1279 -18.6389 19.9535 -18.8228 17.1689 TIMING: 5659000 CPU: 14729.6, 0.00256201/step Wall: 14729.6, 0.00256201/step, 3.08936 hours remaining, 210.781250 MB of memory in use. ENERGY: 5659000 634.8015 1782.7770 1723.1594 95.2506 -212428.3692 18386.4830 0.0000 0.0000 34826.8195 -154979.0783 302.0362 -189805.8978 -154883.0321 300.4299 54.8805 87.4158 561434.4662 -1.6169 -1.6420 PRESSURE: 5660000 31.1854 11.2467 -118.212 11.2469 218.81 -116.046 -118.213 -116.047 76.5334 GPRESSURE: 5660000 89.5047 80.5414 -117.156 -38.3302 244.585 -99.36 -66.5243 -194.713 79.2525 PRESSAVG: 5660000 -35.3081 -5.07188 -0.264259 -5.07189 20.465 -8.43964 -0.264325 -8.43966 18.9239 GPRESSAVG: 5660000 -35.4323 -4.86791 -0.240222 -4.77109 20.5265 -8.31115 -0.116184 -8.38548 18.8784 TIMING: 5660000 CPU: 14732.2, 0.00255702/step Wall: 14732.2, 0.00255702/step, 3.08263 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: 5660000 624.0772 1792.4591 1736.3382 117.6130 -212537.8322 18477.0721 0.0000 0.0000 34424.0098 -155366.2628 298.5429 -189790.2726 -155273.6416 299.8754 108.8429 137.7807 560494.5672 1.3603 1.3242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5660000 WRITING COORDINATES TO DCD FILE MD.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 ============== 14736.2 LDB: ============== END OF LOAD BALANCING =============== 14736.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14736.2 LDB: ============= START OF LOAD BALANCING ============== 14736.5 LDB: Largest compute 5840 load 0.019667 is 16.5% of average load 0.119306 LDB: Average compute 0.001337 is 1.1% of average load 0.119306 LDB: TIME 14736.5 LOAD: AVG 0.119306 MAX 0.165528 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.863 MB LDB: TIME 14736.5 LOAD: AVG 0.119306 MAX 0.165528 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: TIME 14736.5 LOAD: AVG 0.119306 MAX 0.165528 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14736.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14736.5 PRESSURE: 5661000 139.21 -91.2435 45.1871 -91.2429 -37.779 106.341 45.1861 106.342 105.467 GPRESSURE: 5661000 131.391 -93.0903 81.3816 -44.0627 8.39337 70.1205 39.1824 105.089 162.644 PRESSAVG: 5661000 -1.62972 25.3037 -7.99409 25.3037 22.4895 15.282 -7.99407 15.2821 -8.00952 GPRESSAVG: 5661000 -1.83593 24.9624 -8.41717 25.4628 22.5185 15.2286 -7.9849 15.2778 -8.08896 TIMING: 5661000 CPU: 14734.8, 0.00259522/step Wall: 14734.8, 0.00259522/step, 3.12797 hours remaining, 211.410156 MB of memory in use. ENERGY: 5661000 594.8604 1738.0398 1743.6891 88.9676 -212202.7329 18324.8434 0.0000 0.0000 34308.9562 -155403.3764 297.5451 -189712.3326 -155307.3246 298.6794 68.9662 100.8092 560634.4573 4.2834 4.1979 PRESSURE: 5662000 55.5812 76.1512 -70.3173 76.1505 -168.474 11.6265 -70.3159 11.6272 -49.3881 GPRESSURE: 5662000 65.5961 41.9502 -1.78802 5.62086 -107.211 -2.94758 -133.351 -44.4499 -34.8383 PRESSAVG: 5662000 -4.12761 -0.567798 -11.5324 -0.567794 3.75216 11.0523 -11.5324 11.0523 5.53477 GPRESSAVG: 5662000 -4.15205 -0.301281 -11.0607 -1.06303 3.78311 11.4899 -11.7482 10.7359 5.54342 TIMING: 5662000 CPU: 14737.4, 0.0025702/step Wall: 14737.4, 0.0025702/step, 3.09709 hours remaining, 211.410156 MB of memory in use. ENERGY: 5662000 585.7208 1790.4021 1740.6260 105.7999 -211953.0564 18110.1856 0.0000 0.0000 34536.6553 -155083.6667 299.5198 -189620.3219 -154995.1164 299.4642 -54.0935 -25.4844 562667.8893 1.7198 1.7248 PRESSURE: 5663000 3.85551 -112.077 109.926 -112.077 -57.9405 10.3438 109.925 10.3438 69.2711 GPRESSURE: 5663000 78.6501 -79.4936 94.9302 -162.844 -0.284587 60.9881 108.25 10.8446 30.5344 PRESSAVG: 5663000 -19.808 11.2061 22.1892 11.2061 -4.61612 -2.01231 22.1892 -2.0123 21.8141 GPRESSAVG: 5663000 -19.3399 10.848 21.8004 11.7954 -4.92177 -2.44186 22.2203 -2.24728 21.6294 TIMING: 5663000 CPU: 14739.9, 0.00256228/step Wall: 14739.9, 0.00256228/step, 3.08683 hours remaining, 211.410156 MB of memory in use. ENERGY: 5663000 582.3815 1775.7370 1722.7948 94.0918 -211603.6300 18094.7745 0.0000 0.0000 34361.1669 -154972.6835 297.9979 -189333.8503 -154881.9535 299.8613 5.0620 36.3000 562369.8876 -0.8700 -0.8774 PRESSURE: 5664000 155.816 3.5048 97.5606 3.5054 -125.734 150.458 97.5611 150.459 133.069 GPRESSURE: 5664000 182.142 -23.0471 67.9514 51.0475 -119.146 106.26 177.252 168.68 190.751 PRESSAVG: 5664000 8.54173 16.6208 6.12293 16.6208 -1.59995 3.85433 6.12296 3.8543 19.1995 GPRESSAVG: 5664000 8.1624 16.7443 6.32549 16.8117 -1.82603 4.07638 5.85004 3.58336 19.7167 TIMING: 5664000 CPU: 14742.5, 0.00256758/step Wall: 14742.5, 0.00256758/step, 3.0925 hours remaining, 211.410156 MB of memory in use. ENERGY: 5664000 600.9061 1731.4549 1737.8911 102.4393 -212338.2714 18323.1216 0.0000 0.0000 34572.4488 -155270.0096 299.8302 -189842.4584 -155172.4192 300.0294 54.3835 84.5823 561402.9452 8.7137 8.6843 LDB: ============= START OF LOAD BALANCING ============== 14746.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14746.5 LDB: =============== DONE WITH MIGRATION ================ 14746.5 LDB: ============= START OF LOAD BALANCING ============== 14746.8 LDB: Largest compute 5840 load 0.019980 is 16.8% of average load 0.119248 LDB: Average compute 0.001341 is 1.1% of average load 0.119248 LDB: TIME 14746.8 LOAD: AVG 0.119248 MAX 0.166161 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.465 MB LDB: TIME 14746.8 LOAD: AVG 0.119248 MAX 0.166161 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.668 MB LDB: TIME 14746.8 LOAD: AVG 0.119248 MAX 0.166161 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.668 MB LDB: ============== END OF LOAD BALANCING =============== 14746.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14746.8 PRESSURE: 5665000 181.228 -15.4712 -55.4686 -15.4699 243.984 -185.322 -55.4686 -185.323 316.167 GPRESSURE: 5665000 237.681 -26.6044 -40.3523 -42.0236 249.741 -173.873 -37.3116 -160.001 352.174 PRESSAVG: 5665000 -28.7186 -19.8056 24.8154 -19.8056 -14.8135 7.15766 24.8154 7.15762 18.5615 GPRESSAVG: 5665000 -28.4736 -19.3771 24.2489 -20.4023 -14.748 6.69278 25.2296 7.54955 18.2965 TIMING: 5665000 CPU: 14745.1, 0.00257741/step Wall: 14745.1, 0.00257741/step, 3.10363 hours remaining, 212.699219 MB of memory in use. ENERGY: 5665000 578.0704 1767.1130 1719.7694 104.7237 -212442.0286 18597.4058 0.0000 0.0000 34610.7703 -155064.1758 300.1625 -189674.9461 -154961.6217 299.4457 247.1262 279.8652 561576.2924 -8.3235 -8.3084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5665000 WRITING VELOCITIES TO RESTART FILE AT STEP 5665000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5665000 WRITING COORDINATES TO RESTART FILE AT STEP 5665000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5666000 -324.273 -155.744 -18.182 -155.744 3.19507 64.6581 -18.1819 64.6598 -190.563 GPRESSURE: 5666000 -215.91 -146.688 -20.4291 -82.0931 27.5893 -16.8079 -49.1693 144.824 -218.59 PRESSAVG: 5666000 12.482 29.44 -13.6995 29.44 -20.7662 -15.0884 -13.6994 -15.0884 1.61282 GPRESSAVG: 5666000 12.6245 29.5995 -13.2972 29.8041 -20.9261 -15.1915 -13.8456 -14.9821 1.65498 TIMING: 5666000 CPU: 14747.7, 0.00262122/step Wall: 14747.7, 0.00262122/step, 3.15566 hours remaining, 212.902344 MB of memory in use. ENERGY: 5666000 610.9876 1797.0354 1728.4192 110.1446 -212356.0823 18147.0113 0.0000 0.0000 34642.1308 -155320.3533 300.4345 -189962.4841 -155225.4942 299.6676 -170.5470 -135.6370 563003.0570 -2.2238 -2.2156 PRESSURE: 5667000 -84.1028 53.0703 126.744 53.0702 -399.802 -103.598 126.744 -103.599 -249.356 GPRESSURE: 5667000 -109.428 104.122 65.5677 -32.2313 -323.254 -208.043 191.253 -37.4303 -204.321 PRESSAVG: 5667000 -27.0996 33.0574 -12.6852 33.0574 -0.309927 17.2671 -12.6852 17.267 28.4649 GPRESSAVG: 5667000 -27.1514 32.8933 -12.9624 33.1097 -0.207025 17.614 -12.2331 17.0953 28.5064 TIMING: 5667000 CPU: 14750.2, 0.00256311/step Wall: 14750.2, 0.00256311/step, 3.08499 hours remaining, 212.902344 MB of memory in use. ENERGY: 5667000 616.9683 1752.6406 1702.3723 118.2105 -212344.1067 18026.1996 0.0000 0.0000 34583.1146 -155544.6007 299.9227 -190127.7153 -155459.4560 299.2873 -244.4204 -212.3342 562173.1104 0.3518 0.3827 PRESSURE: 5668000 -71.1305 -150.484 11.8085 -150.485 294.313 63.1218 11.8095 63.1215 -126.408 GPRESSURE: 5668000 -5.83143 -139.192 30.9184 -146.44 281.727 134.743 84.1191 51.374 -92.4451 PRESSAVG: 5668000 9.98355 28.4805 10.0508 28.4805 4.65806 -2.3067 10.0508 -2.30667 -7.26821 GPRESSAVG: 5668000 10.0744 28.7068 10.2876 28.2964 4.64462 -2.11654 9.65034 -2.35878 -7.53988 TIMING: 5668000 CPU: 14752.8, 0.00256278/step Wall: 14752.8, 0.00256278/step, 3.08388 hours remaining, 212.902344 MB of memory in use. ENERGY: 5668000 589.3862 1801.8421 1716.2106 101.9745 -212553.5430 18401.8337 0.0000 0.0000 34459.9747 -155482.3211 298.8548 -189942.2959 -155386.0768 299.2291 32.2581 61.1500 561201.7355 2.4578 2.3931 LDB: ============= START OF LOAD BALANCING ============== 14756.8 LDB: ============== END OF LOAD BALANCING =============== 14756.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14756.8 LDB: ============= START OF LOAD BALANCING ============== 14757.1 LDB: Largest compute 5840 load 0.022862 is 19.2% of average load 0.119185 LDB: Average compute 0.001341 is 1.1% of average load 0.119185 LDB: TIME 14757.1 LOAD: AVG 0.119185 MAX 0.166814 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.625 MB LDB: TIME 14757.1 LOAD: AVG 0.119185 MAX 0.166814 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.699 MB LDB: TIME 14757.1 LOAD: AVG 0.119185 MAX 0.166814 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.699 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14757.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14757.1 PRESSURE: 5669000 -45.4233 -37.7695 232.315 -37.7697 -120.539 -114.973 232.314 -114.972 22.5209 GPRESSURE: 5669000 -47.3758 30.8623 193.46 -141.445 -57.5629 -97.9758 256.105 -129.256 60.4234 PRESSAVG: 5669000 -22.6634 -21.7183 11.0873 -21.7183 50.4354 -22.6373 11.0873 -22.6373 -35.3383 GPRESSAVG: 5669000 -22.8335 -21.321 10.8794 -22.26 50.3797 -22.9519 11.4988 -22.9696 -35.1515 TIMING: 5669000 CPU: 14755.4, 0.00257667/step Wall: 14755.4, 0.00257667/step, 3.09987 hours remaining, 213.480469 MB of memory in use. ENERGY: 5669000 602.4185 1787.7321 1729.6182 104.1682 -212189.8061 18025.8117 0.0000 0.0000 34376.5887 -155563.4687 298.1316 -189940.0574 -155472.4198 298.7228 -47.8137 -14.8384 560394.2276 -2.5221 -2.5351 PRESSURE: 5670000 -15.4838 89.3146 136.447 89.3153 -265.25 155.226 136.446 155.225 91.8769 GPRESSURE: 5670000 20.0585 135.572 175.032 38.9615 -244.844 94.6015 135.087 121.662 122.259 PRESSAVG: 5670000 -5.79951 -25.3533 23.2228 -25.3533 11.8916 28.8977 23.2228 28.8976 -3.58597 GPRESSAVG: 5670000 -5.82414 -25.8434 23.3472 -24.4158 11.9137 29.3005 22.5328 29.5771 -3.47001 TIMING: 5670000 CPU: 14757.9, 0.00256526/step Wall: 14757.9, 0.00256526/step, 3.08544 hours remaining, 213.617188 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: 5670000 634.0512 1775.6645 1754.8429 108.3097 -212346.4596 18145.8711 0.0000 0.0000 34511.5627 -155416.1576 299.3022 -189927.7202 -155328.7663 298.6963 -62.9524 -34.1756 561360.7091 0.8354 0.8732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5670000 WRITING VELOCITIES TO RESTART FILE AT STEP 5670000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5670000 WRITING COORDINATES TO RESTART FILE AT STEP 5670000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5671000 -95.3933 59.6962 -22.5616 59.6951 206.711 149.957 -22.5608 149.959 -173.776 GPRESSURE: 5671000 -47.0794 93.1065 -46.4457 -37.1009 242.052 144.119 -86.0469 167.487 -156.367 PRESSAVG: 5671000 12.9669 19.0638 8.00971 19.0637 21.8428 2.29468 8.00974 2.29466 -50.1362 GPRESSAVG: 5671000 12.7163 19.32 7.96731 18.756 22.0098 2.05031 8.21444 1.94379 -50.0925 TIMING: 5671000 CPU: 14760.5, 0.00260052/step Wall: 14760.5, 0.00260052/step, 3.12712 hours remaining, 213.742188 MB of memory in use. ENERGY: 5671000 601.3916 1848.1672 1762.3189 96.9907 -212090.0771 18230.5053 0.0000 0.0000 34426.3053 -155124.3981 298.5628 -189550.7034 -155036.3878 299.5431 -20.8194 12.8687 561750.2667 -5.1089 -5.1221 PRESSURE: 5672000 131.311 -9.93273 -146.318 -9.93267 111.788 41.3136 -146.318 41.3156 -92.3738 GPRESSURE: 5672000 166.289 -5.91651 -131.317 -35.0827 150.375 39.4517 -123.532 10.4368 -63.3595 PRESSAVG: 5672000 -23.2186 6.20485 -12.9602 6.20487 31.7486 31.5047 -12.9603 31.5047 -26.0507 GPRESSAVG: 5672000 -23.3879 6.26385 -12.8859 6.04804 31.7312 32.0515 -12.7952 31.391 -26.0405 TIMING: 5672000 CPU: 14763.1, 0.00256031/step Wall: 14763.1, 0.00256031/step, 3.07806 hours remaining, 213.742188 MB of memory in use. ENERGY: 5672000 618.7220 1822.8731 1726.9393 103.8270 -212350.7253 18247.5151 0.0000 0.0000 34447.6391 -155383.2097 298.7478 -189830.8487 -155285.5340 299.6031 50.2418 84.4348 560605.4501 -5.8402 -5.8991 LDB: ============= START OF LOAD BALANCING ============== 14767.1 LDB: ============== END OF LOAD BALANCING =============== 14767.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14767.1 LDB: ============= START OF LOAD BALANCING ============== 14767.4 LDB: Largest compute 5840 load 0.020418 is 17.1% of average load 0.119242 LDB: Average compute 0.001345 is 1.1% of average load 0.119242 LDB: TIME 14767.4 LOAD: AVG 0.119242 MAX 0.163452 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.395 MB LDB: TIME 14767.4 LOAD: AVG 0.119242 MAX 0.163452 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: TIME 14767.4 LOAD: AVG 0.119242 MAX 0.163452 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: ============== END OF LOAD BALANCING =============== 14767.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14767.4 PRESSURE: 5673000 146.152 -110.68 -72.634 -110.679 -80.7135 56.2826 -72.6341 56.2841 241.495 GPRESSURE: 5673000 202.706 -136.321 -124.899 -102.881 -35.6437 56.5702 -39.9196 99.7086 241.951 PRESSAVG: 5673000 -14.3702 13.2394 -15.6988 13.2394 15.5124 -8.65652 -15.6988 -8.65648 -2.53958 GPRESSAVG: 5673000 -13.9083 13.051 -15.6534 13.3145 15.3752 -9.03002 -16.1422 -8.64264 -2.86117 TIMING: 5673000 CPU: 14765.7, 0.00257598/step Wall: 14765.7, 0.00257598/step, 3.09618 hours remaining, 210.582031 MB of memory in use. ENERGY: 5673000 593.6677 1798.3907 1740.0703 103.3811 -212366.5365 18238.5936 0.0000 0.0000 34723.0398 -155169.3934 301.1362 -189892.4332 -155075.5074 299.9381 102.3113 136.3379 559108.1123 -0.4658 -0.4647 PRESSURE: 5674000 -187.876 51.2899 -58.3955 51.2901 -197.015 30.3822 -58.3953 30.3815 -113.406 GPRESSURE: 5674000 -129.388 71.3574 -53.5029 13.7143 -199.053 1.65967 -64.388 18.6225 -71.152 PRESSAVG: 5674000 4.79237 -1.79279 -15.1469 -1.79279 -12.644 26.3511 -15.1469 26.351 6.62901 GPRESSAVG: 5674000 4.62434 -1.60088 -15.0102 -1.90971 -12.3956 26.3513 -15.0372 26.7469 6.52834 TIMING: 5674000 CPU: 14768.2, 0.00255683/step Wall: 14768.2, 0.00255683/step, 3.07246 hours remaining, 210.582031 MB of memory in use. ENERGY: 5674000 631.4371 1827.9492 1733.7101 103.1461 -211762.9712 17822.2642 0.0000 0.0000 34643.6032 -155000.8614 300.4473 -189644.4645 -154915.0399 300.5358 -166.0990 -133.1976 562109.8631 -0.4075 -0.4143 PRESSURE: 5675000 10.2875 152.271 1.9401 152.271 325.123 22.7889 1.93901 22.7872 237.958 GPRESSURE: 5675000 47.4858 53.2888 126.482 146.529 363.717 -2.73433 -9.50381 31.8978 255.608 PRESSAVG: 5675000 9.11001 16.069 -24.9537 16.069 34.688 -1.04176 -24.9538 -1.04174 -33.5237 GPRESSAVG: 5675000 8.92823 16.0238 -25.4197 16.7439 34.5003 -0.90178 -24.4992 -1.21725 -33.2201 TIMING: 5675000 CPU: 14770.8, 0.00256647/step Wall: 14770.8, 0.00256647/step, 3.08333 hours remaining, 210.582031 MB of memory in use. ENERGY: 5675000 577.7832 1794.3298 1714.1890 99.7844 -212673.6322 18421.8969 0.0000 0.0000 34700.6806 -155364.9683 300.9423 -190065.6489 -155273.9578 299.9685 191.1226 222.2702 559137.5668 3.4248 3.4028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5675000 WRITING COORDINATES TO DCD FILE MD.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 349.47 -277.333 141.666 -277.334 179.317 -72.2615 141.668 -72.261 347.437 GPRESSURE: 5676000 384.366 -277.805 78.8595 -293.054 216.331 -93.9443 147.125 0.742208 378.504 PRESSAVG: 5676000 -47.0554 -8.33674 5.84287 -8.33672 11.6521 30.7212 5.84289 30.7211 37.2257 GPRESSAVG: 5676000 -47.0482 -8.45996 6.45931 -8.47378 11.7413 30.5143 5.12915 30.8426 37.1915 TIMING: 5676000 CPU: 14773.4, 0.0025803/step Wall: 14773.4, 0.0025803/step, 3.09923 hours remaining, 210.582031 MB of memory in use. ENERGY: 5676000 596.2327 1752.1019 1702.9066 104.2492 -212824.0760 18750.5623 0.0000 0.0000 34484.9137 -155433.1097 299.0711 -189918.0234 -155343.0785 299.5997 292.0745 326.4001 561244.0381 0.6074 0.6282 LDB: ============= START OF LOAD BALANCING ============== 14777.4 LDB: ============== END OF LOAD BALANCING =============== 14777.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14777.4 LDB: ============= START OF LOAD BALANCING ============== 14777.7 LDB: Largest compute 5840 load 0.020255 is 17.0% of average load 0.119296 LDB: Average compute 0.001339 is 1.1% of average load 0.119296 LDB: TIME 14777.7 LOAD: AVG 0.119296 MAX 0.164858 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.387 MB LDB: TIME 14777.7 LOAD: AVG 0.119296 MAX 0.164858 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.387 MB LDB: TIME 14777.7 LOAD: AVG 0.119296 MAX 0.164858 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.387 MB LDB: ============== END OF LOAD BALANCING =============== 14777.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14777.7 PRESSURE: 5677000 -13.0826 -110.772 -162.725 -110.771 148.658 -46.2826 -162.726 -46.2833 60.2393 GPRESSURE: 5677000 64.8969 -150.343 -199.546 -114.843 170.656 -104.931 -20.8968 -24.5991 60.9116 PRESSAVG: 5677000 2.31403 30.0986 8.20818 30.0986 -20.8794 11.4209 8.20814 11.421 14.6076 GPRESSAVG: 5677000 2.57485 29.9409 7.66233 30.2613 -20.42 11.5832 8.12007 11.4036 14.2261 TIMING: 5677000 CPU: 14776, 0.00257188/step Wall: 14776, 0.00257188/step, 3.08839 hours remaining, 212.695312 MB of memory in use. ENERGY: 5677000 612.3598 1823.7615 1736.4708 96.6858 -212365.2463 18396.7530 0.0000 0.0000 34582.3892 -155116.8262 299.9164 -189699.2154 -155022.4937 299.8596 65.2717 98.8215 560294.4693 -1.3193 -1.2063 PRESSURE: 5678000 -28.5766 65.1928 120.233 65.1931 -177.824 86.3398 120.233 86.3407 -215.446 GPRESSURE: 5678000 12.0177 44.5443 94.8794 33.172 -153.719 62.1571 71.187 76.372 -190.595 PRESSAVG: 5678000 -6.80675 25.7763 7.08608 25.7763 -6.07541 -7.30186 7.08606 -7.30192 10.9172 GPRESSAVG: 5678000 -7.0251 25.663 6.89046 25.6391 -5.82229 -7.02233 7.09503 -7.84764 10.786 TIMING: 5678000 CPU: 14778.5, 0.00255728/step Wall: 14778.5, 0.00255728/step, 3.07015 hours remaining, 212.898438 MB of memory in use. ENERGY: 5678000 599.9756 1800.8806 1720.1353 97.5149 -211897.4316 17974.7356 0.0000 0.0000 34686.7093 -155017.4802 300.8211 -189704.1895 -154915.1826 299.9250 -140.6153 -110.7654 561399.9307 -0.6550 -0.6871 PRESSURE: 5679000 -94.0877 58.1237 -133.45 58.1245 -130.475 95.0629 -133.45 95.0628 -54.7944 GPRESSURE: 5679000 -93.8001 15.3794 -176.937 134.697 -109.212 113.165 -216.806 40.1576 32.5893 PRESSAVG: 5679000 40.5552 -0.107242 -13.456 -0.10724 -36.7193 20.9648 -13.456 20.9648 1.94318 GPRESSAVG: 5679000 40.831 -0.112426 -13.3559 0.296663 -36.9564 20.4106 -13.4103 20.867 1.92869 TIMING: 5679000 CPU: 14781.1, 0.00256166/step Wall: 14781.1, 0.00256166/step, 3.07471 hours remaining, 212.898438 MB of memory in use. ENERGY: 5679000 619.1805 1766.1726 1715.9918 97.9481 -212370.7046 18164.8432 0.0000 0.0000 34542.4214 -155464.1469 299.5698 -190006.5684 -155372.8165 299.7558 -93.1191 -56.8076 562943.1597 1.9263 1.9344 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 5680000 -13.0648 45.5485 -69.8374 45.549 240.971 32.9475 -69.8369 32.9462 11.1814 GPRESSURE: 5680000 13.4167 -33.0727 -58.3232 43.6084 293.411 80.5879 -29.6495 -30.9942 30.7789 PRESSAVG: 5680000 19.8619 7.60261 -33.8342 7.60259 -25.7257 -6.42772 -33.8342 -6.42776 -0.40906 GPRESSAVG: 5680000 19.8191 7.52817 -33.6743 7.45927 -25.6933 -6.06428 -33.849 -6.40706 -0.501515 TIMING: 5680000 CPU: 14783.8, 0.00271527/step Wall: 14783.8, 0.00271527/step, 3.25832 hours remaining, 212.898438 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: 5680000 627.6326 1781.8149 1717.9232 103.1463 -212684.3537 18532.2870 0.0000 0.0000 34601.3307 -155320.2192 300.0807 -189921.5499 -155231.3624 298.7333 79.6959 112.5354 561556.6770 -2.0910 -2.1253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5680000 LDB: ============= START OF LOAD BALANCING ============== 14787.8 LDB: ============== END OF LOAD BALANCING =============== 14787.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14787.8 LDB: ============= START OF LOAD BALANCING ============== 14788.1 LDB: Largest compute 5840 load 0.022390 is 18.8% of average load 0.119226 LDB: Average compute 0.001337 is 1.1% of average load 0.119226 LDB: TIME 14788.1 LOAD: AVG 0.119226 MAX 0.164378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 14788.1 LOAD: AVG 0.119226 MAX 0.164378 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 14788.1 LOAD: AVG 0.119226 MAX 0.164378 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14788.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14788.1 PRESSURE: 5681000 278.717 102.802 -121.828 102.802 -38.9645 -101.118 -121.828 -101.118 -50.9055 GPRESSURE: 5681000 283.87 83.2582 -175.441 130.211 -24.4304 -194.498 -70.4557 -7.33849 19.359 PRESSAVG: 5681000 8.95319 32.7771 21.2239 32.7771 0.432529 -11.5861 21.2239 -11.5861 -39.8928 GPRESSAVG: 5681000 8.92168 33.291 21.072 32.4788 0.512523 -11.6307 21.0517 -11.3642 -39.8459 TIMING: 5681000 CPU: 14786.4, 0.00258091/step Wall: 14786.4, 0.00258091/step, 3.09638 hours remaining, 211.042969 MB of memory in use. ENERGY: 5681000 576.6328 1823.8405 1762.0620 104.3633 -212524.5731 18190.8321 0.0000 0.0000 34646.5519 -155420.2905 300.4729 -190066.8424 -155321.9816 298.8628 62.9491 92.9328 561000.1246 -10.1690 -10.1372 PRESSURE: 5682000 -283.963 -45.7799 -183.566 -45.7799 -132.742 -304.99 -183.567 -304.992 -167.245 GPRESSURE: 5682000 -192.425 -2.50928 -266.72 -92.7459 -130.71 -334.242 -148.902 -312.778 -154.97 PRESSAVG: 5682000 19.3934 -2.84526 -18.9387 -2.84529 -21.4942 -3.96484 -18.9386 -3.96485 2.89385 GPRESSAVG: 5682000 19.2431 -3.55992 -18.609 -2.7798 -21.6493 -3.93268 -19.0254 -3.84926 3.25598 TIMING: 5682000 CPU: 14788.9, 0.00256101/step Wall: 14788.9, 0.00256101/step, 3.07179 hours remaining, 211.242188 MB of memory in use. ENERGY: 5682000 567.6545 1779.5212 1738.6947 102.2118 -212277.2593 18024.3522 0.0000 0.0000 34660.6908 -155404.1342 300.5955 -190064.8250 -155299.7201 299.8212 -194.6500 -159.3683 562492.2520 0.2644 0.2833 PRESSURE: 5683000 -145.458 -108.775 154.076 -108.775 -245.933 -51.8946 154.076 -51.8942 -35.6963 GPRESSURE: 5683000 -107.043 -141.549 155.9 -128.912 -253.052 -11.7915 164.497 -47.3923 37.0104 PRESSAVG: 5683000 5.99985 -23.2036 13.5807 -23.2037 -0.57884 -8.34212 13.5807 -8.34208 -2.89275 GPRESSAVG: 5683000 6.03401 -23.1089 13.3009 -22.8514 -0.438997 -8.38346 13.5922 -8.33896 -2.87562 TIMING: 5683000 CPU: 14791.5, 0.00255766/step Wall: 14791.5, 0.00255766/step, 3.06706 hours remaining, 211.242188 MB of memory in use. ENERGY: 5683000 617.9910 1822.4755 1731.5163 96.9354 -212741.1050 18100.1266 0.0000 0.0000 34673.6987 -155698.3614 300.7083 -190372.0601 -155607.1036 299.2984 -142.3626 -107.6947 559228.7619 0.8428 0.9065 PRESSURE: 5684000 -91.0242 -180.178 66.3179 -180.178 -267.727 -6.65995 66.3174 -6.65942 -95.5632 GPRESSURE: 5684000 -42.4718 -166.303 49.6338 -167.358 -257.48 -2.88444 103.569 11.2028 -63.9802 PRESSAVG: 5684000 26.1498 -21.3058 -3.77127 -21.3057 -12.3225 -8.0799 -3.77127 -8.07991 -35.9355 GPRESSAVG: 5684000 26.476 -21.5173 -3.70684 -21.2397 -12.2201 -7.88497 -3.78235 -8.36593 -35.8806 TIMING: 5684000 CPU: 14794, 0.00255367/step Wall: 14794, 0.00255367/step, 3.06157 hours remaining, 211.242188 MB of memory in use. ENERGY: 5684000 604.7981 1793.2184 1727.3278 104.4084 -212273.4164 18176.8157 0.0000 0.0000 34420.2266 -155446.6215 298.5101 -189866.8481 -155363.4400 298.8091 -151.4381 -121.3107 561736.4113 -7.3694 -7.2083 LDB: ============= START OF LOAD BALANCING ============== 14798.1 LDB: ============== END OF LOAD BALANCING =============== 14798.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14798.1 LDB: ============= START OF LOAD BALANCING ============== 14798.3 LDB: Largest compute 5840 load 0.022968 is 19.3% of average load 0.119289 LDB: Average compute 0.001343 is 1.1% of average load 0.119289 LDB: TIME 14798.3 LOAD: AVG 0.119289 MAX 0.16447 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 14798.3 LOAD: AVG 0.119289 MAX 0.16447 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.008 MB LDB: TIME 14798.3 LOAD: AVG 0.119289 MAX 0.16447 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14798.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14798.4 PRESSURE: 5685000 45.3015 -189.168 15.004 -189.168 -73.7122 -26.0233 15.004 -26.024 -166.385 GPRESSURE: 5685000 47.3379 -221.689 73.867 -194.582 -14.3 -16.6733 -14.4868 -32.649 -138.039 PRESSAVG: 5685000 16.9572 11.1959 7.18604 11.1959 -18.1421 10.7793 7.18604 10.7792 10.1263 GPRESSAVG: 5685000 16.9856 11.7597 7.79873 10.5703 -18.1503 10.0643 7.12656 11.2632 10.2065 TIMING: 5685000 CPU: 14796.6, 0.00257903/step Wall: 14796.6, 0.00257903/step, 3.09126 hours remaining, 212.328125 MB of memory in use. ENERGY: 5685000 623.9336 1823.2747 1716.8036 98.9963 -212241.9555 18138.8336 0.0000 0.0000 34556.4631 -155283.6506 299.6916 -189840.1137 -155197.0427 299.1326 -64.9318 -35.0005 560163.8393 2.9805 3.0140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5685000 WRITING COORDINATES TO DCD FILE MD.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 -319.9 -161.076 21.7715 -161.075 84.2189 57.1567 21.7712 57.1586 91.8186 GPRESSURE: 5686000 -311.907 -168.449 20.1265 -125.28 131.129 51.0552 54.3049 35.0647 138.23 PRESSAVG: 5686000 -13.6115 -4.74296 18.0348 -4.74293 47.6836 21.1304 18.0348 21.1304 -18.8307 GPRESSAVG: 5686000 -13.6628 -4.90413 17.7066 -4.36669 48.0331 21.8237 18.2364 20.0968 -18.9313 TIMING: 5686000 CPU: 14799.2, 0.00258878/step Wall: 14799.2, 0.00258878/step, 3.10222 hours remaining, 212.328125 MB of memory in use. ENERGY: 5686000 613.2749 1830.5340 1731.6762 100.1287 -212032.0268 17960.2928 0.0000 0.0000 34448.2739 -155347.8465 298.7533 -189796.1204 -155256.2387 299.6533 -47.9543 -14.1829 560613.0076 5.0805 5.1464 PRESSURE: 5687000 -51.6532 -144.131 -4.79013 -144.131 -180.536 -90.1987 -4.79169 -90.2005 -287.753 GPRESSURE: 5687000 -45.5638 -89.3856 77.0984 -234.969 -155.859 -83.6739 25.3396 -19.5873 -216.346 PRESSAVG: 5687000 -25.8941 4.58533 -18.4619 4.58535 47.3156 -4.05544 -18.4619 -4.05547 -7.01813 GPRESSAVG: 5687000 -25.8774 4.70851 -18.4208 4.58566 46.9554 -4.15854 -18.0787 -3.91151 -6.81595 TIMING: 5687000 CPU: 14801.8, 0.00255107/step Wall: 14801.8, 0.00255107/step, 3.05632 hours remaining, 212.328125 MB of memory in use. ENERGY: 5687000 590.4483 1815.9490 1712.1517 104.0031 -212310.7583 18152.5501 0.0000 0.0000 34476.2428 -155459.4133 298.9959 -189935.6560 -155377.3768 298.9905 -173.3142 -139.2562 562461.0117 4.8011 4.7540 PRESSURE: 5688000 -144.442 -107.567 204.014 -107.567 -169.936 -33.3186 204.014 -33.3175 -16.3462 GPRESSURE: 5688000 -111.237 -89.0108 48.8472 -175.204 -132.554 -36.6645 232.317 -24.2738 0.28911 PRESSAVG: 5688000 -33.6809 -2.43547 37.5264 -2.43547 35.4215 1.92406 37.5264 1.92404 -1.27055 GPRESSAVG: 5688000 -33.6943 -1.91073 37.8862 -2.46324 35.5556 1.64882 36.7647 2.63887 -1.40487 TIMING: 5688000 CPU: 14804.3, 0.00255369/step Wall: 14804.3, 0.00255369/step, 3.05875 hours remaining, 212.328125 MB of memory in use. ENERGY: 5688000 632.9228 1751.3106 1745.8083 99.2306 -212090.3400 18003.8833 0.0000 0.0000 34535.1540 -155322.0303 299.5068 -189857.1843 -155222.7705 299.0398 -110.2413 -81.1674 561690.4842 0.1567 0.1521 LDB: ============= START OF LOAD BALANCING ============== 14808.4 LDB: ============== END OF LOAD BALANCING =============== 14808.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14808.4 LDB: ============= START OF LOAD BALANCING ============== 14808.6 LDB: Largest compute 5840 load 0.022248 is 18.7% of average load 0.119220 LDB: Average compute 0.001336 is 1.1% of average load 0.119220 LDB: TIME 14808.6 LOAD: AVG 0.11922 MAX 0.164388 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 14808.6 LOAD: AVG 0.11922 MAX 0.164388 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 14808.6 LOAD: AVG 0.11922 MAX 0.164388 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 14808.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14808.6 PRESSURE: 5689000 -84.5334 -12.8284 3.18307 -12.829 198.796 -3.05002 3.1827 -3.04951 31.9916 GPRESSURE: 5689000 64.3564 27.6232 -37.7736 -86.3358 120.537 -41.0337 -0.553775 -124.646 37.0562 PRESSAVG: 5689000 -17.3349 -1.56432 3.7677 -1.56429 36.3602 -31.5376 3.76772 -31.5376 -24.9542 GPRESSAVG: 5689000 -17.3321 -1.7514 3.45763 -1.51648 36.2649 -31.4917 4.26128 -31.6705 -24.9999 TIMING: 5689000 CPU: 14806.9, 0.00257363/step Wall: 14806.9, 0.00257363/step, 3.08192 hours remaining, 210.785156 MB of memory in use. ENERGY: 5689000 658.8468 1752.3880 1738.4716 111.5051 -212254.1229 18313.2426 0.0000 0.0000 34471.7566 -155207.9122 298.9569 -189679.6688 -155117.0807 299.5421 48.7514 73.9833 561577.9665 -1.9763 -2.0224 WRITING COORDINATES TO DCD FILE MD.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: 5690000 -117.823 -133.195 5.43411 -133.195 -52.8221 157.154 5.43507 157.156 -150.642 GPRESSURE: 5690000 -50.9026 -69.1199 -12.2523 -134.374 -20.537 95.1171 19.6275 272.581 -159.254 PRESSAVG: 5690000 -21.2202 -3.24804 -5.94683 -3.24807 10.26 -6.45065 -5.94681 -6.45069 7.56644 GPRESSAVG: 5690000 -21.2132 -3.45382 -5.8851 -3.73823 10.3376 -6.53102 -6.50829 -6.15364 7.21913 TIMING: 5690000 CPU: 14809.5, 0.00257454/step Wall: 14809.5, 0.00257454/step, 3.0823 hours remaining, 210.910156 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: 5690000 582.9180 1765.5574 1758.9303 92.8996 -212111.4200 18184.0023 0.0000 0.0000 34345.8612 -155381.2511 297.8651 -189727.1123 -155290.0712 299.3072 -107.0957 -76.8978 563604.6182 -1.1312 -1.2188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5690000 PRESSURE: 5691000 -7.93851 -12.3932 121.233 -12.3931 -269.392 -123.459 121.233 -123.459 -151.356 GPRESSURE: 5691000 -30.2368 -26.265 171.331 19.9717 -222.823 -150.968 54.1091 -183.354 -66.2243 PRESSAVG: 5691000 -5.01484 -0.995862 27.5072 -0.995905 -15.4777 -3.68646 27.5072 -3.68648 22.9085 GPRESSAVG: 5691000 -5.23238 -0.765754 27.3841 -0.578171 -15.3179 -3.69053 27.8498 -3.65109 22.8649 TIMING: 5691000 CPU: 14812, 0.00257032/step Wall: 14812, 0.00257032/step, 3.07653 hours remaining, 210.910156 MB of memory in use. ENERGY: 5691000 613.4591 1723.2616 1726.3437 96.6005 -212333.1942 18119.7614 0.0000 0.0000 34764.5502 -155289.2177 301.4962 -190053.7679 -155189.0802 299.8463 -142.8957 -106.4282 561081.0638 0.8053 0.7716 PRESSURE: 5692000 -188.221 -14.5155 150.997 -14.5159 -56.5575 -35.746 150.996 -35.7472 -28.2084 GPRESSURE: 5692000 -188.362 36.0575 110.05 -80.2582 -42.4266 8.19584 203.226 13.7065 49.8908 PRESSAVG: 5692000 5.2179 -11.0688 5.20655 -11.0688 7.67825 3.41651 5.20659 3.4165 -5.55689 GPRESSAVG: 5692000 5.16415 -11.1841 5.12219 -11.1188 7.78594 3.38701 5.21697 3.25219 -5.51535 TIMING: 5692000 CPU: 14814.6, 0.00256081/step Wall: 14814.6, 0.00256081/step, 3.06443 hours remaining, 210.910156 MB of memory in use. ENERGY: 5692000 603.8944 1830.6913 1729.3561 108.8323 -212075.4006 18108.1277 0.0000 0.0000 34276.8222 -155417.6766 297.2664 -189694.4988 -155328.1866 299.0412 -90.9955 -60.2994 563252.3152 2.4464 2.4782 LDB: ============= START OF LOAD BALANCING ============== 14818.6 LDB: ============== END OF LOAD BALANCING =============== 14818.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14818.6 LDB: ============= START OF LOAD BALANCING ============== 14818.9 LDB: Largest compute 5840 load 0.021604 is 18.1% of average load 0.119237 LDB: Average compute 0.001343 is 1.1% of average load 0.119237 LDB: TIME 14818.9 LOAD: AVG 0.119237 MAX 0.162566 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.09 MB LDB: TIME 14818.9 LOAD: AVG 0.119237 MAX 0.162566 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.289 MB LDB: TIME 14818.9 LOAD: AVG 0.119237 MAX 0.162566 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.289 MB LDB: ============== END OF LOAD BALANCING =============== 14818.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14818.9 PRESSURE: 5693000 -264.344 -52.0902 142.871 -52.0916 -32.3597 -47.6967 142.87 -47.6958 -248.288 GPRESSURE: 5693000 -202.518 -61.1523 110.865 0.21983 -32.9166 -36.0233 130.2 22.7043 -202.663 PRESSAVG: 5693000 -1.31645 -13.9708 6.45589 -13.9708 -13.791 -39.6289 6.45594 -39.6289 28.5831 GPRESSAVG: 5693000 -1.21271 -14.0768 6.54677 -13.5264 -13.7444 -39.8766 5.89008 -39.624 28.6136 TIMING: 5693000 CPU: 14817.2, 0.00257159/step Wall: 14817.2, 0.00257159/step, 3.07662 hours remaining, 212.640625 MB of memory in use. ENERGY: 5693000 621.6815 1755.6633 1738.8426 92.9375 -212501.5717 18101.4021 0.0000 0.0000 34501.4615 -155689.5831 299.2146 -190191.0447 -155598.8630 299.0657 -181.6641 -146.0324 562621.3346 4.4919 4.5522 PRESSURE: 5694000 181.933 211.304 -9.1636 211.303 -380.844 -42.547 -9.16492 -42.5465 -144.817 GPRESSURE: 5694000 166.252 292.082 -39.3605 169.115 -330.588 -27.0677 -8.76433 -45.9999 -83.6277 PRESSAVG: 5694000 -75.7133 -7.71998 24.8421 -7.71997 25.937 20.1564 24.842 20.1564 18.9775 GPRESSAVG: 5694000 -75.655 -7.78576 24.9263 -8.2386 26.0865 20.1904 25.2099 19.9748 18.8026 TIMING: 5694000 CPU: 14819.7, 0.00255495/step Wall: 14819.7, 0.00255495/step, 3.056 hours remaining, 212.843750 MB of memory in use. ENERGY: 5694000 575.1705 1811.6383 1731.9669 93.3069 -212471.7410 18055.3770 0.0000 0.0000 34344.9180 -155859.3634 297.8569 -190204.2814 -155762.9927 297.7813 -114.5761 -82.6544 561517.0861 -10.2663 -10.2553 PRESSURE: 5695000 382.351 107.657 47.6324 107.657 544.007 -58.6781 47.6323 -58.6781 203.994 GPRESSURE: 5695000 439.626 142.073 28.9816 111.459 518.199 -112.212 105.901 -88.7711 267.246 PRESSAVG: 5695000 -21.945 5.61234 7.29218 5.61234 -2.27017 -0.095701 7.29221 -0.0956155 27.0832 GPRESSAVG: 5695000 -21.9793 5.56765 7.81449 5.80492 -2.57571 0.0808134 6.61374 -0.163107 27.2102 TIMING: 5695000 CPU: 14822.3, 0.00255919/step Wall: 14822.3, 0.00255919/step, 3.06037 hours remaining, 212.843750 MB of memory in use. ENERGY: 5695000 595.2598 1759.1782 1761.3592 94.5066 -213162.3478 19112.9345 0.0000 0.0000 34521.4661 -155317.6433 299.3881 -189839.1094 -155227.0772 298.4362 376.7840 408.3572 561813.5601 0.9560 0.8851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5695000 WRITING VELOCITIES TO RESTART FILE AT STEP 5695000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5695000 WRITING COORDINATES TO RESTART FILE AT STEP 5695000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5696000 -66.6956 -136.911 -115.286 -136.912 -181.901 -7.23677 -115.287 -7.23752 -60.9024 GPRESSURE: 5696000 -26.6909 -161.625 -137.657 -107.968 -154.712 -37.3681 -94.1684 -1.27256 -22.4626 PRESSAVG: 5696000 20.9179 23.0617 14.6093 23.0617 -21.5669 10.6761 14.6092 10.6761 -0.365856 GPRESSAVG: 5696000 20.7029 23.3665 14.1564 23.1099 -21.5319 10.581 15.5734 10.516 -0.528925 TIMING: 5696000 CPU: 14824.9, 0.00260216/step Wall: 14824.9, 0.00260216/step, 3.11103 hours remaining, 212.972656 MB of memory in use. ENERGY: 5696000 637.0874 1803.2736 1733.4194 97.1817 -211897.5444 18137.1705 0.0000 0.0000 34325.0646 -155164.3472 297.6848 -189489.4118 -155073.4826 299.3740 -103.1663 -67.9552 564562.5741 -0.3383 -0.4526 LDB: ============= START OF LOAD BALANCING ============== 14828.9 LDB: ============== END OF LOAD BALANCING =============== 14828.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14828.9 LDB: ============= START OF LOAD BALANCING ============== 14829.2 LDB: Largest compute 5840 load 0.021819 is 18.3% of average load 0.119245 LDB: Average compute 0.001335 is 1.1% of average load 0.119245 LDB: TIME 14829.2 LOAD: AVG 0.119245 MAX 0.162436 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 14829.2 LOAD: AVG 0.119245 MAX 0.162436 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 14829.2 LOAD: AVG 0.119245 MAX 0.162436 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14829.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14829.2 PRESSURE: 5697000 -130.564 -42.602 57.6929 -42.6015 8.34419 113.18 57.6922 113.18 -70.3978 GPRESSURE: 5697000 -92.5912 90.3062 56.4937 -85.1223 48.1208 83.5047 50.8924 145.372 -44.4401 PRESSAVG: 5697000 29.3184 2.34383 -15.9545 2.34384 -1.80692 -5.21901 -15.9545 -5.219 -19.7843 GPRESSAVG: 5697000 29.2898 2.18062 -15.3782 2.72477 -1.79836 -5.20035 -16.0691 -4.94874 -19.5765 TIMING: 5697000 CPU: 14827.5, 0.00257585/step Wall: 14827.5, 0.00257585/step, 3.07886 hours remaining, 211.613281 MB of memory in use. ENERGY: 5697000 597.1111 1773.6794 1735.0467 99.0781 -212292.1576 18240.6746 0.0000 0.0000 34535.5193 -155311.0484 299.5099 -189846.5676 -155217.7026 299.2377 -64.2059 -29.6368 563417.8366 2.5757 2.6383 PRESSURE: 5698000 126.759 139.321 -148.553 139.32 -15.8611 -12.5 -148.552 -12.5001 112.332 GPRESSURE: 5698000 158.678 183.822 -123.792 125.435 25.5473 -74.155 -163.721 -21.3114 146.145 PRESSAVG: 5698000 31.5223 29.2224 -8.2303 29.2224 -16.33 2.10719 -8.23032 2.1072 -5.51242 GPRESSAVG: 5698000 31.5064 29.2388 -8.26137 29.2997 -16.0857 2.14402 -8.17539 2.16609 -5.79612 TIMING: 5698000 CPU: 14830, 0.00256562/step Wall: 14830, 0.00256562/step, 3.06592 hours remaining, 211.683594 MB of memory in use. ENERGY: 5698000 616.0888 1761.2576 1720.2193 100.8157 -212907.0241 18512.7697 0.0000 0.0000 34718.6292 -155477.2438 301.0980 -190195.8730 -155384.0158 298.9021 74.4100 110.1236 560926.3836 3.2266 3.2082 PRESSURE: 5699000 -81.1018 -39.1007 -116.57 -39.1009 96.2482 67.5097 -116.569 67.5111 180.091 GPRESSURE: 5699000 -1.53579 -89.797 -152.636 16.2658 158.626 82.1283 -83.1653 64.9172 156.647 PRESSAVG: 5699000 1.09643 -9.72227 24.2421 -9.72227 -0.99986 7.22017 24.2421 7.22015 13.2916 GPRESSAVG: 5699000 1.04914 -9.62954 24.02 -10.1751 -0.967143 7.44605 24.1039 6.87387 13.2965 TIMING: 5699000 CPU: 14832.6, 0.00255844/step Wall: 14832.6, 0.00255844/step, 3.05663 hours remaining, 211.683594 MB of memory in use. ENERGY: 5699000 559.3687 1790.9281 1708.2214 90.7493 -212380.6501 18323.4042 0.0000 0.0000 34413.5304 -155494.4480 298.4520 -189907.9784 -155394.2040 298.9723 65.0793 104.5790 561748.4072 4.4627 4.4595 PRESSURE: 5700000 -104.365 -30.0735 21.7616 -30.0746 -133.546 66.5483 21.7614 66.5482 89.7342 GPRESSURE: 5700000 -61.1408 -96.1745 57.9369 -27.6919 -86.8067 14.0854 -20.1647 127.486 97.6963 PRESSAVG: 5700000 -23.6409 -6.56397 -4.90476 -6.56394 -28.9005 -3.37004 -4.90478 -3.37003 48.7313 GPRESSAVG: 5700000 -23.7553 -6.71097 -4.93406 -6.80712 -28.8017 -4.31684 -5.1382 -2.85709 49.136 TIMING: 5700000 CPU: 14835.1, 0.00255913/step Wall: 14835.1, 0.00255913/step, 3.05674 hours remaining, 211.683594 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: 5700000 622.2149 1791.3039 1709.5322 97.7070 -212584.0665 18269.6217 0.0000 0.0000 34572.5646 -155521.1222 299.8312 -190093.6869 -155431.0012 299.3740 -49.3921 -16.7504 560479.7839 -1.2700 -1.1403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5700000 WRITING COORDINATES TO DCD FILE MD.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 ============== 14839.2 LDB: ============== END OF LOAD BALANCING =============== 14839.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14839.2 LDB: ============= START OF LOAD BALANCING ============== 14839.5 LDB: Largest compute 5840 load 0.022174 is 18.6% of average load 0.119224 LDB: Average compute 0.001343 is 1.1% of average load 0.119224 LDB: TIME 14839.5 LOAD: AVG 0.119224 MAX 0.163172 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.156 MB LDB: TIME 14839.5 LOAD: AVG 0.119224 MAX 0.163172 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 14839.5 LOAD: AVG 0.119224 MAX 0.163172 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: ============== END OF LOAD BALANCING =============== 14839.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14839.5 PRESSURE: 5701000 111.594 -133.723 118.342 -133.722 69.4783 -68.5788 118.343 -68.5785 150.762 GPRESSURE: 5701000 128.827 -117.379 59.3776 -162.567 78.2925 -79.8179 211.621 -54.6262 209.535 PRESSAVG: 5701000 -47.1989 -22.5216 -25.6238 -22.5216 1.58752 7.32053 -25.6238 7.32054 46.4932 GPRESSAVG: 5701000 -46.8153 -22.6905 -26.0738 -21.9612 1.59957 7.94708 -25.188 7.18579 46.1813 TIMING: 5701000 CPU: 14837.8, 0.00261514/step Wall: 14837.8, 0.00261514/step, 3.12291 hours remaining, 210.132812 MB of memory in use. ENERGY: 5701000 596.1250 1819.3139 1714.3032 105.5241 -212689.9328 18547.3804 0.0000 0.0000 34529.8585 -155377.4278 299.4608 -189907.2863 -155286.3655 299.3044 110.6115 138.8850 561809.2745 0.2940 0.3219 PRESSURE: 5702000 -187.999 -160.846 -41.21 -160.844 133.38 79.8806 -41.2089 79.8791 66.8721 GPRESSURE: 5702000 -70.8415 -151.723 -10.8549 -154.41 128.397 74.8777 -168.468 98.2233 50.5377 PRESSAVG: 5702000 22.7363 -3.18536 22.5048 -3.18537 12.533 1.46993 22.5048 1.46996 -27.9564 GPRESSAVG: 5702000 22.92 -2.51896 22.3982 -3.90635 12.1721 1.53486 22.2021 1.76778 -27.831 TIMING: 5702000 CPU: 14840.3, 0.00255847/step Wall: 14840.3, 0.00255847/step, 3.05453 hours remaining, 210.132812 MB of memory in use. ENERGY: 5702000 615.6992 1792.0595 1715.8955 100.3701 -212640.6448 18480.7591 0.0000 0.0000 34465.4985 -155470.3630 298.9027 -189935.8615 -155379.7125 298.7046 4.0844 36.0311 562591.0397 2.4376 2.4204 PRESSURE: 5703000 15.553 125.265 -31.4556 125.265 -47.5509 167.097 -31.4555 167.099 -379.338 GPRESSURE: 5703000 33.3072 106.278 -88.6491 122.422 -27.7945 191.891 -95.8948 142.619 -314.887 PRESSAVG: 5703000 4.97744 31.6429 -2.29432 31.6429 4.40056 9.07614 -2.29433 9.07617 2.34214 GPRESSAVG: 5703000 4.83603 31.4338 -2.37262 32.2416 4.35664 9.03721 -2.15349 8.3308 2.7163 TIMING: 5703000 CPU: 14842.9, 0.00255699/step Wall: 14842.9, 0.00255699/step, 3.05206 hours remaining, 210.132812 MB of memory in use. ENERGY: 5703000 619.7710 1825.4531 1714.3140 93.7115 -212083.2626 18125.7717 0.0000 0.0000 34398.5560 -155305.6852 298.3221 -189704.2413 -155215.9323 299.4758 -137.1120 -103.1248 562670.2715 3.9067 3.9697 PRESSURE: 5704000 -77.1378 107.765 100.378 107.764 -209.947 46.6997 100.378 46.7005 -127.898 GPRESSURE: 5704000 -52.4608 83.534 142.176 81.5259 -117.558 21.7413 107.137 46.9128 -151.347 PRESSAVG: 5704000 -1.93096 -17.22 -15.3558 -17.22 1.32322 40.2996 -15.3558 40.2996 -12.5984 GPRESSAVG: 5704000 -1.89678 -17.6906 -15.1146 -17.2485 1.31938 40.5163 -15.831 40.3376 -12.8788 TIMING: 5704000 CPU: 14845.4, 0.00256141/step Wall: 14845.4, 0.00256141/step, 3.05662 hours remaining, 210.132812 MB of memory in use. ENERGY: 5704000 622.0069 1813.3525 1742.1612 100.3426 -211861.8636 18013.2997 0.0000 0.0000 34314.4680 -155256.2328 297.5929 -189570.7008 -155167.1334 299.6655 -138.3275 -107.1219 562092.2391 -4.4021 -4.4854 LDB: ============= START OF LOAD BALANCING ============== 14849.5 LDB: ============== END OF LOAD BALANCING =============== 14849.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14849.5 LDB: ============= START OF LOAD BALANCING ============== 14849.7 LDB: Largest compute 5840 load 0.020178 is 16.9% of average load 0.119185 LDB: Average compute 0.001337 is 1.1% of average load 0.119185 LDB: TIME 14849.7 LOAD: AVG 0.119185 MAX 0.161441 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.418 MB LDB: TIME 14849.7 LOAD: AVG 0.119185 MAX 0.161441 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.621 MB LDB: TIME 14849.7 LOAD: AVG 0.119185 MAX 0.161441 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14849.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14849.7 PRESSURE: 5705000 85.0205 21.1526 -116.092 21.1539 181.128 90.7072 -116.092 90.7067 -29.3301 GPRESSURE: 5705000 108.694 112.983 -149.861 -67.6015 216.955 18.09 -121.574 77.5403 9.76323 PRESSAVG: 5705000 24.5696 -15.0814 -6.88534 -15.0814 -1.72781 20.8173 -6.88536 20.8172 11.0279 GPRESSAVG: 5705000 24.5633 -15.4089 -7.22016 -14.9398 -1.48646 20.6891 -6.50314 20.9761 11.0277 TIMING: 5705000 CPU: 14848, 0.00257055/step Wall: 14848, 0.00257055/step, 3.06681 hours remaining, 211.882812 MB of memory in use. ENERGY: 5705000 601.6677 1785.3328 1748.3168 110.8381 -212410.0082 18398.5336 0.0000 0.0000 34494.1719 -155271.1473 299.1513 -189765.3193 -155185.0488 299.7308 78.9394 111.8041 560472.3704 11.2899 11.3682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5705000 WRITING COORDINATES TO DCD FILE MD.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 200.341 78.865 -28.9014 78.8653 -45.3192 -186.527 -28.9011 -186.528 -164.488 GPRESSURE: 5706000 199.488 49.1308 -47.2187 107.827 -21.548 -280.227 -153.258 -179.923 -90.0826 PRESSAVG: 5706000 -5.97196 9.41437 -2.04044 9.41441 9.66609 -18.1578 -2.04043 -18.1579 -27.0622 GPRESSAVG: 5706000 -6.04459 9.48956 -1.74133 9.93958 9.90338 -17.7725 -2.1009 -18.0745 -27.2726 TIMING: 5706000 CPU: 14850.6, 0.00257333/step Wall: 14850.6, 0.00257333/step, 3.06941 hours remaining, 211.882812 MB of memory in use. ENERGY: 5706000 638.2303 1800.0389 1727.0975 85.0443 -212418.2270 18424.7040 0.0000 0.0000 34476.5303 -155266.5816 298.9983 -189743.1119 -155175.7338 299.4443 -3.1552 29.2858 563120.2648 -7.7894 -7.8046 PRESSURE: 5707000 84.8603 26.4457 150.536 26.4449 19.0888 -1.78504 150.535 -1.78382 -169.024 GPRESSURE: 5707000 141.503 26.9277 -3.69461 38.2556 0.924719 -19.0457 156.991 -74.2044 -106.756 PRESSAVG: 5707000 21.0898 10.8365 21.9011 10.8364 -17.9991 -2.20862 21.9011 -2.20863 -1.45251 GPRESSAVG: 5707000 21.1197 11.0642 21.4235 10.4581 -18.0339 -2.28839 22.0549 -2.43111 -1.3265 TIMING: 5707000 CPU: 14853.1, 0.0025544/step Wall: 14853.1, 0.0025544/step, 3.04612 hours remaining, 211.882812 MB of memory in use. ENERGY: 5707000 633.5769 1729.6799 1724.9270 97.4160 -212225.5787 18206.1525 0.0000 0.0000 34486.2547 -155347.5716 299.0827 -189833.8263 -155254.3641 299.2846 -21.6917 11.8905 561015.3140 0.5461 0.5864 PRESSURE: 5708000 5.90524 -20.5217 178.824 -20.5232 -223.725 246.461 178.825 246.46 33.9204 GPRESSURE: 5708000 26.4718 -51.5417 138.314 8.63595 -198.821 178.263 226.315 236.879 81.3868 PRESSAVG: 5708000 23.1687 -29.367 -4.97056 -29.367 -21.2969 -21.1531 -4.97058 -21.1531 -0.0231305 GPRESSAVG: 5708000 23.3121 -29.4541 -4.71031 -29.3374 -21.4192 -21.7375 -5.4452 -21.2645 -0.06882 TIMING: 5708000 CPU: 14855.7, 0.00255755/step Wall: 14855.7, 0.00255755/step, 3.04917 hours remaining, 211.882812 MB of memory in use. ENERGY: 5708000 596.7536 1796.3792 1744.6760 100.1643 -212185.4266 18159.9689 0.0000 0.0000 34224.6286 -155562.8559 296.8137 -189787.4845 -155478.5931 298.8343 -61.2997 -30.3207 562372.5660 0.6162 0.6080 LDB: ============= START OF LOAD BALANCING ============== 14859.7 LDB: ============== END OF LOAD BALANCING =============== 14859.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14859.7 LDB: ============= START OF LOAD BALANCING ============== 14860 LDB: Largest compute 5840 load 0.019329 is 16.2% of average load 0.119214 LDB: Average compute 0.001334 is 1.1% of average load 0.119214 LDB: TIME 14860 LOAD: AVG 0.119214 MAX 0.162262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 14860 LOAD: AVG 0.119214 MAX 0.162262 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 14860 LOAD: AVG 0.119214 MAX 0.162262 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14860 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14860 PRESSURE: 5709000 33.6016 78.3247 45.2011 78.3262 26.087 31.9578 45.2 31.9573 11.0322 GPRESSURE: 5709000 71.355 100.471 83.3503 143.584 37.4811 15.2507 -45.9302 27.0699 51.7812 PRESSAVG: 5709000 -11.9768 -16.3828 -15.1793 -16.3828 12.6854 -4.45885 -15.1793 -4.45892 13.3137 GPRESSAVG: 5709000 -12.2211 -16.1061 -15.2857 -16.4481 12.9818 -4.11258 -15.0596 -4.16023 13.2718 TIMING: 5709000 CPU: 14858.3, 0.00256464/step Wall: 14858.3, 0.00256464/step, 3.05691 hours remaining, 211.617188 MB of memory in use. ENERGY: 5709000 592.5025 1778.1227 1736.3058 92.1442 -212591.4569 18366.1826 0.0000 0.0000 34372.9159 -155653.2833 298.0998 -190026.1992 -155559.9800 298.1074 23.5736 53.5391 560964.5647 4.6741 4.6775 WRITING COORDINATES TO DCD FILE MD.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: 5710000 -45.8289 -175.564 134.796 -175.564 164.573 -82.1662 134.797 -82.1653 -137.594 GPRESSURE: 5710000 -11.3628 -123.038 148.707 -177.601 118.602 -57.8526 133.764 -91.1551 -35.7072 PRESSAVG: 5710000 -19.0488 -12.6805 29.0786 -12.6805 11.5708 1.62792 29.0786 1.62793 -0.549464 GPRESSAVG: 5710000 -19.0739 -12.883 28.9693 -12.6377 11.5717 1.31655 29.2039 1.2659 -0.52156 TIMING: 5710000 CPU: 14860.9, 0.00262946/step Wall: 14860.9, 0.00262946/step, 3.13344 hours remaining, 211.617188 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: 5710000 610.2146 1739.1522 1757.2639 106.6266 -212394.3227 18251.0631 0.0000 0.0000 34414.6281 -155515.3741 298.4615 -189930.0022 -155417.2569 298.5505 -6.2833 23.8440 560701.7209 -2.6758 -2.6746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5710000 PRESSURE: 5711000 -145.889 140.429 40.3614 140.43 97.1782 -65.2566 40.3611 -65.2579 -3.22958 GPRESSURE: 5711000 -85.2306 171.74 -18.1742 167.505 55.323 -40.9953 4.39597 -43.0932 77.5284 PRESSAVG: 5711000 -25.1045 7.14802 33.0514 7.14802 26.5552 -36.973 33.0514 -36.973 9.0933 GPRESSAVG: 5711000 -24.9709 7.38187 33.6386 6.88286 26.5999 -36.8593 33.0737 -36.9815 8.93373 TIMING: 5711000 CPU: 14863.5, 0.00256902/step Wall: 14863.5, 0.00256902/step, 3.0607 hours remaining, 211.617188 MB of memory in use. ENERGY: 5711000 580.9736 1791.8931 1726.3379 98.8614 -212075.8322 18358.4317 0.0000 0.0000 34496.6129 -155022.7215 299.1725 -189519.3345 -154936.2393 299.5190 -17.3135 15.8736 563199.4694 3.5147 3.5209 PRESSURE: 5712000 -7.67016 -158.682 164.287 -158.682 -118.559 -32.0564 164.288 -32.0561 -139.868 GPRESSURE: 5712000 26.8225 -188.319 177.399 -116.286 -82.7585 68.6077 192.005 -73.2895 -116.209 PRESSAVG: 5712000 -14.7518 -3.95483 20.7441 -3.9548 34.7884 -1.66304 20.7441 -1.66304 -18.5555 GPRESSAVG: 5712000 -14.8398 -4.04013 20.3416 -3.93999 34.7137 -1.22101 20.4806 -2.10702 -18.3257 TIMING: 5712000 CPU: 14866, 0.0025553/step Wall: 14866, 0.0025553/step, 3.04365 hours remaining, 211.617188 MB of memory in use. ENERGY: 5712000 569.5181 1790.9127 1755.6973 96.0685 -212166.3227 18007.1247 0.0000 0.0000 34429.1509 -155517.8506 298.5875 -189947.0015 -155429.0750 299.3736 -88.6988 -57.3817 560732.5551 0.4937 0.5161 LDB: ============= START OF LOAD BALANCING ============== 14870 LDB: ============== END OF LOAD BALANCING =============== 14870 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14870 LDB: ============= START OF LOAD BALANCING ============== 14870.3 LDB: Largest compute 5840 load 0.020739 is 17.4% of average load 0.119273 LDB: Average compute 0.001341 is 1.1% of average load 0.119273 LDB: TIME 14870.3 LOAD: AVG 0.119273 MAX 0.163127 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.219 MB LDB: TIME 14870.3 LOAD: AVG 0.119273 MAX 0.163127 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.363 MB LDB: TIME 14870.3 LOAD: AVG 0.119273 MAX 0.163127 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.363 MB LDB: ============== END OF LOAD BALANCING =============== 14870.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14870.3 PRESSURE: 5713000 -169.656 -132.315 -23.4129 -132.315 -71.3182 -28.1964 -23.4135 -28.1965 -1.20513 GPRESSURE: 5713000 -75.8822 -80.1735 -50.7139 -102.812 -52.9193 -42.6093 66.5839 -53.642 -11.2232 PRESSAVG: 5713000 20.2915 -20.7597 21.7759 -20.7597 -20.2466 -10.9334 21.7759 -10.9334 3.28046 GPRESSAVG: 5713000 20.5381 -20.975 21.8452 -20.6345 -20.4842 -11.9295 21.9554 -10.4489 3.41713 TIMING: 5713000 CPU: 14868.6, 0.00257056/step Wall: 14868.6, 0.00257056/step, 3.06111 hours remaining, 211.925781 MB of memory in use. ENERGY: 5713000 604.1591 1798.6837 1732.9483 106.0330 -212162.5337 18041.5151 0.0000 0.0000 34502.3528 -155376.8417 299.2223 -189879.1945 -155281.4522 299.3382 -80.7264 -46.6749 560075.9528 1.1085 1.1570 PRESSURE: 5714000 -156.382 -66.751 -191.217 -66.752 -445.088 12.1355 -191.217 12.1338 -186.275 GPRESSURE: 5714000 -127.871 27.1105 -179.323 -88.8712 -461.355 -32.0258 -194.395 3.55454 -107.431 PRESSAVG: 5714000 -9.57447 3.64341 -15.3755 3.64339 9.12604 -10.5679 -15.3755 -10.5679 3.42015 GPRESSAVG: 5714000 -9.42639 4.06626 -15.255 3.66937 8.95555 -10.3909 -15.5537 -10.6468 3.52553 TIMING: 5714000 CPU: 14871.1, 0.00256182/step Wall: 14871.1, 0.00256182/step, 3.04999 hours remaining, 211.996094 MB of memory in use. ENERGY: 5714000 577.4296 1731.6334 1721.2827 98.1532 -211963.5649 17926.8448 0.0000 0.0000 34292.4162 -155615.8051 297.4016 -189908.2213 -155516.9617 298.5398 -262.5819 -232.2189 563491.9808 0.9906 1.0182 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5715000 WRITING COORDINATES TO RESTART FILE AT STEP 5715000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5715000 27.1869 -116.395 -120.131 -116.397 -44.3518 -42.2786 -120.13 -42.2792 30.8902 GPRESSURE: 5715000 34.1435 -46.5251 -61.3597 -120.965 16.1609 -0.90298 -141.435 -29.5083 46.8934 PRESSAVG: 5715000 8.72027 16.9963 11.1287 16.9963 -29.1016 18.3403 11.1287 18.3404 9.85718 GPRESSAVG: 5715000 8.6578 17.2347 11.3055 16.8212 -28.7492 18.78 10.8753 18.2044 9.62982 TIMING: 5715000 CPU: 14873.7, 0.00258182/step Wall: 14873.7, 0.00258182/step, 3.07308 hours remaining, 211.996094 MB of memory in use. ENERGY: 5715000 589.2049 1769.6890 1711.0007 102.3523 -212363.3298 18284.3292 0.0000 0.0000 34191.0658 -155715.6879 296.5227 -189906.7537 -155631.9399 298.2879 4.5751 32.3993 561341.7860 -3.5081 -3.4872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5715000 WRITING VELOCITIES TO RESTART FILE AT STEP 5715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5716000 111.528 129.69 168.725 129.691 30.0055 -71.0012 168.724 -71.0031 68.9781 GPRESSURE: 5716000 130.504 20.3111 124.007 162.858 73.5786 -61.4158 212.156 -57.7909 114.212 PRESSAVG: 5716000 -20.9748 10.9982 -15.5801 10.9981 -5.16997 12.4873 -15.5801 12.4872 16.5691 GPRESSAVG: 5716000 -20.9466 10.7799 -15.6532 11.5688 -5.28464 12.3989 -15.5236 12.5218 16.7055 TIMING: 5716000 CPU: 14876.3, 0.00256239/step Wall: 14876.3, 0.00256239/step, 3.04925 hours remaining, 211.996094 MB of memory in use. ENERGY: 5716000 549.2695 1832.6807 1696.8659 97.4716 -212718.1603 18264.0939 0.0000 0.0000 34366.8030 -155910.9757 298.0467 -190277.7787 -155822.5734 298.4709 70.1706 106.0981 560094.4272 -3.1919 -3.1753 LDB: ============= START OF LOAD BALANCING ============== 14880.3 LDB: ============== END OF LOAD BALANCING =============== 14880.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14880.3 LDB: ============= START OF LOAD BALANCING ============== 14880.6 LDB: Largest compute 5840 load 0.019560 is 16.4% of average load 0.119232 LDB: Average compute 0.001333 is 1.1% of average load 0.119232 LDB: TIME 14880.6 LOAD: AVG 0.119232 MAX 0.163908 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.414 MB LDB: TIME 14880.6 LOAD: AVG 0.119232 MAX 0.163908 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: TIME 14880.6 LOAD: AVG 0.119232 MAX 0.163908 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14880.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14880.6 PRESSURE: 5717000 -31.0671 -76.8209 43.5895 -76.8207 251.633 -116.8 43.5903 -116.8 213.278 GPRESSURE: 5717000 -27.543 -96.92 44.9271 -115.537 269.935 -55.0312 68.2963 -190.319 299.924 PRESSAVG: 5717000 -18.6883 -6.87033 29.6538 -6.87036 2.34637 11.5101 29.6538 11.5101 32.1222 GPRESSAVG: 5717000 -18.9029 -7.45799 29.6346 -7.28622 2.44593 11.8103 29.9653 11.2316 32.0791 TIMING: 5717000 CPU: 14878.9, 0.00256753/step Wall: 14878.9, 0.00256753/step, 3.05465 hours remaining, 210.703125 MB of memory in use. ENERGY: 5717000 616.2726 1807.6197 1721.7939 95.4327 -213083.8104 18601.9990 0.0000 0.0000 34492.0827 -155748.6099 299.1332 -190240.6925 -155665.1071 297.8576 144.6148 180.7719 559639.4794 5.2601 5.2074 PRESSURE: 5718000 -98.7126 121.408 -168.051 121.408 -36.6569 44.1558 -168.052 44.1546 183.141 GPRESSURE: 5718000 -109.901 75.442 -226.538 189.237 9.31198 26.3792 -144.151 104.703 236.029 PRESSAVG: 5718000 2.95722 18.1352 6.0397 18.1352 -5.63852 11.2876 6.03971 11.2877 -1.75944 GPRESSAVG: 5718000 3.15594 18.3338 6.20742 17.9643 -6.0236 11.3032 5.83668 11.2839 -1.83631 TIMING: 5718000 CPU: 14881.4, 0.00255935/step Wall: 14881.4, 0.00255935/step, 3.04421 hours remaining, 210.703125 MB of memory in use. ENERGY: 5718000 614.0304 1788.4417 1730.0109 120.1916 -212283.0930 18168.7707 0.0000 0.0000 34596.6442 -155265.0035 300.0400 -189861.6478 -155171.9385 298.4528 15.9238 45.1468 561868.1446 -1.4802 -1.5680 PRESSURE: 5719000 68.5639 19.7661 74.0908 19.7655 -202.099 60.1015 74.0905 60.1028 85.6524 GPRESSURE: 5719000 131.002 69.0867 126.837 42.8909 -148.434 -51.0279 5.30925 156.489 68.0717 PRESSAVG: 5719000 -26.5429 31.8392 13.1443 31.8393 -15.8636 2.83108 13.1443 2.83107 27.2764 GPRESSAVG: 5719000 -26.5074 31.778 12.9815 32.0965 -15.4032 2.65349 13.2348 3.29198 26.9005 TIMING: 5719000 CPU: 14884, 0.00254972/step Wall: 14884, 0.00254972/step, 3.03204 hours remaining, 210.703125 MB of memory in use. ENERGY: 5719000 572.3860 1855.0937 1722.2185 106.8502 -212164.6204 18154.6859 0.0000 0.0000 34471.9690 -155281.4172 298.9588 -189753.3862 -155193.0360 299.6799 -15.9610 16.8800 561913.1742 -5.0434 -5.0034 PRESSURE: 5720000 -168.668 -34.3491 -106.385 -34.3493 -67.8035 -89.1907 -106.386 -89.1892 68.6931 GPRESSURE: 5720000 -135.851 -99.8419 -118.489 33.4001 -86.7292 -79.3582 -13.2242 -98.7461 150.653 PRESSAVG: 5720000 -9.7961 8.76856 -16.6097 8.76861 1.85669 9.92583 -16.6097 9.92587 22.5653 GPRESSAVG: 5720000 -9.95682 8.68865 -16.6698 8.69866 1.62506 9.56447 -16.502 9.66121 22.9086 TIMING: 5720000 CPU: 14886.5, 0.00255305/step Wall: 14886.5, 0.00255305/step, 3.0353 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: 5720000 580.1975 1799.1456 1753.6380 98.3040 -212140.5248 18143.9048 0.0000 0.0000 34332.7035 -155432.6313 297.7510 -189765.3349 -155336.7689 299.5237 -55.9263 -23.9757 561466.9998 4.8753 4.8589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5720000 WRITING COORDINATES TO DCD FILE MD.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 ============== 14890.6 LDB: ============== END OF LOAD BALANCING =============== 14890.6 LDB: =============== DONE WITH MIGRATION ================ 14890.6 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14890.8 LDB: Largest compute 5840 load 0.020404 is 17.1% of average load 0.119258 LDB: Average compute 0.001334 is 1.1% of average load 0.119258 LDB: TIME 14890.8 LOAD: AVG 0.119258 MAX 0.165173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.477 MB LDB: TIME 14890.8 LOAD: AVG 0.119258 MAX 0.165173 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.68 MB LDB: TIME 14890.8 LOAD: AVG 0.119258 MAX 0.165173 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.68 MB LDB: ============== END OF LOAD BALANCING =============== 14890.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14890.8 PRESSURE: 5721000 162.542 -33.5664 162.969 -33.5657 -159.504 -248.835 162.969 -248.834 -168.977 GPRESSURE: 5721000 187.692 31.8338 113.068 73.7207 -158.136 -257.597 217.556 -217.514 -104.607 PRESSAVG: 5721000 11.5347 6.96002 -3.11524 6.96001 -5.28868 -7.35868 -3.11523 -7.35866 -17.59 GPRESSAVG: 5721000 11.624 7.01974 -2.94556 7.05661 -5.06236 -7.18942 -3.17024 -7.50857 -17.5888 TIMING: 5721000 CPU: 14889.1, 0.00260092/step Wall: 14889.1, 0.00260092/step, 3.09148 hours remaining, 210.273438 MB of memory in use. ENERGY: 5721000 612.0692 1839.4314 1744.7005 119.6547 -212698.3411 18302.7887 0.0000 0.0000 34477.3583 -155602.3384 299.0055 -190079.6967 -155510.2361 298.8100 -55.3133 -25.0168 561326.5426 -3.7813 -3.6757 PRESSURE: 5722000 -76.4834 -117.861 -125.628 -117.861 -182.454 77.7127 -125.627 77.7129 -204.869 GPRESSURE: 5722000 -76.9733 -147.028 -196.661 -69.2061 -134.302 13.855 -95.4697 112.124 -168.38 PRESSAVG: 5722000 2.67951 -4.63787 -19.74 -4.63791 -1.75154 3.1446 -19.74 3.14461 12.8122 GPRESSAVG: 5722000 2.55241 -4.81881 -19.8884 -4.84013 -1.72579 3.23645 -19.9621 2.83893 12.9483 TIMING: 5722000 CPU: 14891.7, 0.00256699/step Wall: 14891.7, 0.00256699/step, 3.05044 hours remaining, 210.273438 MB of memory in use. ENERGY: 5722000 626.6439 1789.1940 1721.8076 94.5808 -212538.8986 18275.3035 0.0000 0.0000 34322.4261 -155708.9428 297.6619 -190031.3689 -155615.7541 298.5974 -154.6023 -126.5518 562035.5187 4.5801 4.5916 PRESSURE: 5723000 192.297 -71.7425 -80.6075 -71.742 -30.5743 43.0226 -80.607 43.0222 -199.472 GPRESSURE: 5723000 235.905 -6.79309 30.4848 -65.4057 5.71664 8.3841 -93.431 100.449 -190.901 PRESSAVG: 5723000 13.7755 11.9665 8.83356 11.9665 4.59601 34.3849 8.83355 34.3849 -13.3227 GPRESSAVG: 5723000 13.8637 12.1523 8.83437 12.5038 4.39394 34.2342 8.87193 34.6246 -13.2262 TIMING: 5723000 CPU: 14894.2, 0.00255822/step Wall: 14894.2, 0.00255822/step, 3.03931 hours remaining, 210.273438 MB of memory in use. ENERGY: 5723000 611.5252 1800.0752 1713.9261 96.1188 -212829.5522 18324.5805 0.0000 0.0000 34234.4144 -156048.9121 296.8986 -190283.3265 -155953.6034 298.1271 -12.5833 16.9069 560294.4576 1.6829 1.6771 PRESSURE: 5724000 180.793 69.9774 96.1569 69.9773 -64.6206 -22.2121 96.1564 -22.212 32.0485 GPRESSURE: 5724000 267.782 -54.6378 30.1932 46.5066 -94.2089 30.2077 93.6816 36.5176 82.1437 PRESSAVG: 5724000 -10.1411 -1.66673 4.17904 -1.6667 -1.10604 14.2304 4.17908 14.2304 4.71478 GPRESSAVG: 5724000 -10.0144 -1.90055 4.0342 -1.78988 -0.975831 13.843 3.9304 14.813 4.66925 TIMING: 5724000 CPU: 14896.8, 0.0025562/step Wall: 14896.8, 0.0025562/step, 3.0362 hours remaining, 210.273438 MB of memory in use. ENERGY: 5724000 584.1722 1757.6300 1750.3293 80.8167 -212848.9375 18432.7769 0.0000 0.0000 34154.9709 -156088.2413 296.2096 -190243.2122 -155992.8236 297.2925 49.4068 85.2390 561089.4225 -2.1775 -2.1070 LDB: ============= START OF LOAD BALANCING ============== 14900.8 LDB: ============== END OF LOAD BALANCING =============== 14900.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14900.8 LDB: ============= START OF LOAD BALANCING ============== 14901.1 LDB: Largest compute 5799 load 0.018372 is 15.4% of average load 0.119276 LDB: Average compute 0.001328 is 1.1% of average load 0.119276 LDB: TIME 14901.1 LOAD: AVG 0.119276 MAX 0.163724 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 14901.1 LOAD: AVG 0.119276 MAX 0.163724 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 14901.1 LOAD: AVG 0.119276 MAX 0.163724 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: ============== END OF LOAD BALANCING =============== 14901.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14901.1 PRESSURE: 5725000 -41.5248 -80.2467 145.898 -80.2469 -113.435 105.813 145.898 105.813 86.8596 GPRESSURE: 5725000 35.2779 -46.0572 110.669 -93.5282 -122.348 123.827 127.209 -18.3355 113.382 PRESSAVG: 5725000 32.6442 -7.78138 -1.90583 -7.78141 -17.9492 27.4572 -1.90581 27.4572 -0.177187 GPRESSAVG: 5725000 32.3462 -7.38091 -1.95493 -7.8297 -18.0104 27.2649 -1.7276 26.7142 -0.0353226 TIMING: 5725000 CPU: 14899.4, 0.00257427/step Wall: 14899.4, 0.00257427/step, 3.05695 hours remaining, 211.296875 MB of memory in use. ENERGY: 5725000 625.6682 1784.7747 1732.3503 103.7642 -212798.0149 18444.2271 0.0000 0.0000 34554.9712 -155552.2592 299.6786 -190107.2304 -155452.6462 298.2674 -22.6999 8.7705 562461.0630 4.8393 4.7668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5725000 WRITING COORDINATES TO DCD FILE MD.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 -221.526 134.591 155.414 134.59 45.3441 25.4554 155.413 25.4547 -149.565 GPRESSURE: 5726000 -124.595 138.089 111.457 139.857 49.3592 -47.1743 268.299 42.5596 -141.446 PRESSAVG: 5726000 5.25979 -3.88499 2.57716 -3.88503 -6.07718 11.6622 2.57717 11.6622 -3.97098 GPRESSAVG: 5726000 5.64724 -3.749 2.18109 -4.22659 -6.08789 12.6824 2.95568 11.6948 -3.89809 TIMING: 5726000 CPU: 14902, 0.00260893/step Wall: 14902, 0.00260893/step, 3.09738 hours remaining, 211.296875 MB of memory in use. ENERGY: 5726000 613.0273 1817.1179 1729.1161 101.5836 -212205.6340 18023.3348 0.0000 0.0000 34440.9745 -155480.4799 298.6900 -189921.4543 -155389.6876 298.8793 -108.5824 -72.2274 560636.7025 -1.5961 -1.4462 PRESSURE: 5727000 200.44 -4.76493 125.271 -4.76567 85.5222 168.839 125.272 168.84 241.726 GPRESSURE: 5727000 296.304 -47.6896 213.452 -5.68975 93.1829 104.565 79.7187 107.269 238.131 PRESSAVG: 5727000 20.4863 -10.8091 25.6174 -10.8091 -1.25188 -22.8615 25.6174 -22.8616 -38.5687 GPRESSAVG: 5727000 20.3432 -11.0439 25.9278 -10.9376 -1.38401 -23.4643 25.452 -22.7359 -38.5016 TIMING: 5727000 CPU: 14904.5, 0.00255244/step Wall: 14904.5, 0.00255244/step, 3.02961 hours remaining, 211.296875 MB of memory in use. ENERGY: 5727000 592.4024 1790.7355 1758.8957 115.4336 -212716.3731 18567.1375 0.0000 0.0000 34523.1032 -155368.6651 299.4023 -189891.7683 -155284.2357 299.1203 175.8959 209.2059 560922.3316 -6.4447 -6.5141 PRESSURE: 5728000 -129.997 36.626 27.1893 36.6266 -322.632 -54.4067 27.1896 -54.4071 -334.762 GPRESSURE: 5728000 -110.917 106.864 31.9856 53.347 -278.584 -106.839 18.5617 27.8028 -297.029 PRESSAVG: 5728000 19.3825 -25.7048 -0.368559 -25.7048 -15.0327 5.88905 -0.368547 5.88902 -5.88221 GPRESSAVG: 5728000 19.2008 -25.8584 -0.405673 -25.5573 -14.7251 6.18657 -0.508065 5.78005 -5.9587 TIMING: 5728000 CPU: 14907.1, 0.00256156/step Wall: 14907.1, 0.00256156/step, 3.03972 hours remaining, 211.296875 MB of memory in use. ENERGY: 5728000 606.0167 1752.8271 1710.7357 99.1490 -212023.5607 17932.7114 0.0000 0.0000 34428.9124 -155493.2083 298.5854 -189922.1207 -155402.6567 298.9265 -262.4639 -228.8431 562645.0335 -0.5108 -0.4943 LDB: ============= START OF LOAD BALANCING ============== 14911.1 LDB: ============== END OF LOAD BALANCING =============== 14911.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14911.1 LDB: ============= START OF LOAD BALANCING ============== 14911.4 LDB: Largest compute 5840 load 0.018455 is 15.5% of average load 0.119227 LDB: Average compute 0.001331 is 1.1% of average load 0.119227 LDB: TIME 14911.4 LOAD: AVG 0.119227 MAX 0.163185 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.586 MB LDB: TIME 14911.4 LOAD: AVG 0.119227 MAX 0.163185 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.734 MB LDB: TIME 14911.4 LOAD: AVG 0.119227 MAX 0.163185 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.734 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14911.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14911.4 PRESSURE: 5729000 -188.727 35.9867 -88.307 35.9858 116.788 98.0079 -88.3063 98.0079 102.301 GPRESSURE: 5729000 -147.698 -28.3349 -60.0451 58.1839 161.56 79.232 -62.6886 65.897 124.144 PRESSAVG: 5729000 -24.4016 -16.8679 8.12456 -16.8679 -11.1949 20.7472 8.12458 20.7472 27.0064 GPRESSAVG: 5729000 -24.385 -16.736 8.10908 -17.0362 -11.2117 20.1815 8.29697 20.9127 26.9731 TIMING: 5729000 CPU: 14909.7, 0.00257253/step Wall: 14909.7, 0.00257253/step, 3.05202 hours remaining, 211.414062 MB of memory in use. ENERGY: 5729000 605.4093 1722.4184 1743.1289 96.4730 -212216.5043 18283.2473 0.0000 0.0000 34470.8689 -155294.9585 298.9493 -189765.8274 -155202.3904 298.6029 10.1205 46.0019 561846.2402 -2.8634 -2.8745 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5730000 WRITING COORDINATES TO RESTART FILE AT STEP 5730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5730000 -55.3727 132.932 82.9529 132.933 22.697 33.7025 82.9523 33.7022 -5.65429 GPRESSURE: 5730000 -57.812 161.334 -32.1728 84.6506 145.192 7.76295 54.2503 -9.71853 -29.0742 PRESSAVG: 5730000 2.73127 -1.12166 19.6731 -1.12167 9.72579 -13.9147 19.6731 -13.9147 -15.1582 GPRESSAVG: 5730000 2.93007 -1.13139 19.4922 -1.13519 9.79226 -13.8463 19.773 -13.4427 -15.5313 TIMING: 5730000 CPU: 14912.3, 0.00260291/step Wall: 14912.3, 0.00260291/step, 3.08734 hours remaining, 211.539062 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: 5730000 592.1510 1783.3108 1715.5810 117.0414 -212348.4903 18349.0244 0.0000 0.0000 34435.6929 -155355.6888 298.6442 -189791.3817 -155263.9070 299.0707 -12.7767 19.4354 563576.4848 -0.9004 -0.9363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5730000 PRESSURE: 5731000 -106.434 74.9849 -54.1959 74.984 42.7313 -138.197 -54.1964 -138.198 155.559 GPRESSURE: 5731000 -85.8787 40.6322 -60.1104 156.171 70.1471 -151.23 -65.581 -175.382 211.507 PRESSAVG: 5731000 15.8004 -22.4756 -10.4038 -22.4756 4.80175 -39.0774 -10.4038 -39.0774 -15.7228 GPRESSAVG: 5731000 15.7904 -22.7921 -10.3222 -22.4485 4.9019 -39.1804 -10.4143 -39.2351 -15.8547 TIMING: 5731000 CPU: 14914.8, 0.00256857/step Wall: 14914.8, 0.00256857/step, 3.0459 hours remaining, 211.539062 MB of memory in use. ENERGY: 5731000 598.4376 1777.8378 1742.0056 98.9757 -212880.7186 18443.3223 0.0000 0.0000 34458.2772 -155761.8623 298.8400 -190220.1395 -155663.8351 298.7444 30.6189 65.2585 560311.6021 1.6265 1.6125 PRESSURE: 5732000 -46.6601 -65.5672 -12.7502 -65.5671 34.5591 -76.6975 -12.7488 -76.6982 336.02 GPRESSURE: 5732000 -16.058 -37.7888 -81.924 -28.9579 57.4358 -157.17 32.9564 -107.131 385.019 PRESSAVG: 5732000 -23.0748 29.478 6.13391 29.478 31.4492 -12.0805 6.13393 -12.0805 13.7245 GPRESSAVG: 5732000 -22.8556 29.3242 6.36654 29.8191 31.1694 -12.1084 5.776 -12.1229 13.7453 TIMING: 5732000 CPU: 14917.4, 0.00256809/step Wall: 14917.4, 0.00256809/step, 3.04461 hours remaining, 211.539062 MB of memory in use. ENERGY: 5732000 629.7428 1781.3577 1724.9629 102.8107 -213090.5625 18636.1875 0.0000 0.0000 34571.4211 -155644.0797 299.8213 -190215.5008 -155557.7684 298.3195 107.9730 142.1323 561078.2978 7.3663 7.3530 LDB: ============= START OF LOAD BALANCING ============== 14921.4 LDB: ============== END OF LOAD BALANCING =============== 14921.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14921.4 LDB: ============= START OF LOAD BALANCING ============== 14921.7 LDB: Largest compute 5840 load 0.018083 is 15.2% of average load 0.119197 LDB: Average compute 0.001327 is 1.1% of average load 0.119197 LDB: TIME 14921.7 LOAD: AVG 0.119197 MAX 0.161186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.465 MB LDB: TIME 14921.7 LOAD: AVG 0.119197 MAX 0.161186 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.664 MB LDB: TIME 14921.7 LOAD: AVG 0.119197 MAX 0.161186 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14921.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14921.7 PRESSURE: 5733000 11.6783 -111.97 10.3282 -111.969 -9.87041 120.683 10.3278 120.683 -70.5238 GPRESSURE: 5733000 38.511 -86.833 21.036 -77.0389 16.5334 151.675 87.1839 97.2234 -25.129 PRESSAVG: 5733000 3.62652 58.2455 -16.3908 58.2456 12.1953 7.93648 -16.3909 7.93648 -6.84075 GPRESSAVG: 5733000 3.49885 58.8861 -16.3825 58.2397 12.1929 8.17761 -16.2161 7.8128 -6.81918 TIMING: 5733000 CPU: 14920, 0.00257223/step Wall: 14920, 0.00257223/step, 3.04881 hours remaining, 210.500000 MB of memory in use. ENERGY: 5733000 644.5806 1791.2761 1728.5123 99.3526 -212895.9908 18469.3234 0.0000 0.0000 34451.0474 -155711.8984 298.7773 -190162.9457 -155616.2462 298.5084 -22.9053 9.9718 563386.5369 2.9937 2.9575 PRESSURE: 5734000 194.935 111.433 -148.312 111.433 190.127 27.7386 -148.311 27.7392 31.0766 GPRESSURE: 5734000 230.49 129.024 -159.751 71.1559 249.898 88.9637 -101.062 33.9537 36.0456 PRESSAVG: 5734000 0.729001 -27.1066 -16.6694 -27.1066 23.7461 -10.793 -16.6694 -10.793 -17.3574 GPRESSAVG: 5734000 0.776635 -26.9291 -16.6052 -27.511 23.4124 -10.8863 -16.545 -10.536 -17.2021 TIMING: 5734000 CPU: 14922.5, 0.00256287/step Wall: 14922.5, 0.00256287/step, 3.037 hours remaining, 210.500000 MB of memory in use. ENERGY: 5734000 588.8282 1772.6588 1743.6154 98.5562 -212770.0671 18471.8718 0.0000 0.0000 34259.0852 -155835.4515 297.1126 -190094.5367 -155740.5794 298.4077 138.7130 172.1443 560178.4055 2.3726 2.3290 PRESSURE: 5735000 -299.172 9.94719 -136.589 9.94717 27.4151 -4.36718 -136.588 -4.36695 32.8555 GPRESSURE: 5735000 -180.845 26.7548 -123.339 -26.5413 10.6991 -61.7939 -102.512 71.4737 49.2669 PRESSAVG: 5735000 4.26958 17.8979 -34.8059 17.8979 -15.0069 -0.161632 -34.8059 -0.161662 13.3689 GPRESSAVG: 5735000 4.13099 17.5746 -34.9956 18.0919 -15.0863 -0.754812 -34.5827 -0.226449 13.2242 TIMING: 5735000 CPU: 14925.1, 0.00256621/step Wall: 14925.1, 0.00256621/step, 3.04024 hours remaining, 210.500000 MB of memory in use. ENERGY: 5735000 611.7994 1780.7568 1736.8299 106.5570 -212394.2840 18178.5682 0.0000 0.0000 34430.3103 -155549.4624 298.5975 -189979.7727 -155450.6311 298.2465 -79.6338 -40.2929 561639.7598 0.8772 0.7563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5735000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5735000 WRITING COORDINATES TO RESTART FILE AT STEP 5735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5736000 189.873 10.127 159.934 10.1261 138.916 -82.2921 159.933 -82.2933 -333.258 GPRESSURE: 5736000 232.524 -9.318 170.99 -26.2449 171.047 -37.4128 133.85 -122.186 -296.56 PRESSAVG: 5736000 33.0857 22.1794 -42.3275 22.1794 -27.5738 12.7635 -42.3275 12.7635 -6.49816 GPRESSAVG: 5736000 33.0531 22.3656 -42.1488 22.2741 -27.5362 12.9778 -42.4568 12.925 -6.60902 TIMING: 5736000 CPU: 14927.7, 0.00258304/step Wall: 14927.7, 0.00258304/step, 3.05947 hours remaining, 210.500000 MB of memory in use. ENERGY: 5736000 604.6092 1802.0925 1719.7814 99.2223 -212305.9192 18122.3890 0.0000 0.0000 34508.5641 -155449.2607 299.2762 -189957.8248 -155359.3556 298.7641 -1.4896 35.6699 560349.8839 -0.3287 -0.3640 LDB: ============= START OF LOAD BALANCING ============== 14931.7 LDB: ============== END OF LOAD BALANCING =============== 14931.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14931.7 LDB: ============= START OF LOAD BALANCING ============== 14932 LDB: Largest compute 5840 load 0.018285 is 15.3% of average load 0.119233 LDB: Average compute 0.001334 is 1.1% of average load 0.119233 LDB: TIME 14932 LOAD: AVG 0.119233 MAX 0.163501 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.723 MB LDB: TIME 14932 LOAD: AVG 0.119233 MAX 0.163501 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.727 MB LDB: TIME 14932 LOAD: AVG 0.119233 MAX 0.163501 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14932 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14932 PRESSURE: 5737000 -184.081 127.94 -81.7079 127.94 -8.42578 77.5846 -81.7082 77.5831 -83.3159 GPRESSURE: 5737000 -178.511 128.938 -32.0089 161.705 13.3768 169.306 -96.1732 -33.7252 -19.0764 PRESSAVG: 5737000 -6.73438 2.00526 -29.3422 2.00527 -2.20297 15.8898 -29.3421 15.8898 7.47125 GPRESSAVG: 5737000 -6.99736 1.68067 -29.7006 2.16376 -2.1083 16.3015 -29.3562 15.5996 7.37739 TIMING: 5737000 CPU: 14930.3, 0.00257357/step Wall: 14930.3, 0.00257357/step, 3.04753 hours remaining, 210.703125 MB of memory in use. ENERGY: 5737000 614.4194 1792.7761 1713.2692 122.7255 -212410.9254 18214.9178 0.0000 0.0000 34483.3959 -155469.4214 299.0579 -189952.8173 -155383.5707 298.5988 -91.9409 -61.4037 562077.0566 -0.4887 -0.5761 PRESSURE: 5738000 -132.372 64.7122 -44.6507 64.7119 -76.3293 -191.527 -44.6504 -191.529 -91.1552 GPRESSURE: 5738000 -60.6468 -27.7638 41.8235 53.6779 -94.2725 -262.936 -169.418 -173.507 -44.5671 PRESSAVG: 5738000 7.44348 0.511069 -3.73618 0.511071 -22.6887 -14.5098 -3.73619 -14.5098 25.0505 GPRESSAVG: 5738000 7.61246 0.842814 -3.56044 0.655108 -22.7749 -14.9678 -4.25538 -13.9593 24.9463 TIMING: 5738000 CPU: 14932.8, 0.00256108/step Wall: 14932.8, 0.00256108/step, 3.03203 hours remaining, 210.703125 MB of memory in use. ENERGY: 5738000 614.1342 1751.0091 1732.6179 125.5822 -212244.4982 18197.2845 0.0000 0.0000 34223.6552 -155600.2151 296.8053 -189823.8703 -155510.0307 298.3565 -99.9522 -66.4955 563612.5007 3.2684 3.2613 PRESSURE: 5739000 -414.366 -30.7547 113.209 -30.7554 -432.418 40.4082 113.21 40.4072 -275.172 GPRESSURE: 5739000 -405.206 17.4947 172.955 -11.8517 -354.773 12.0922 103.006 10.2751 -269.543 PRESSAVG: 5739000 20.3198 -10.1777 -7.51063 -10.1777 -5.07021 -15.8801 -7.51061 -15.88 -12.2875 GPRESSAVG: 5739000 20.3217 -9.84799 -7.46614 -10.6336 -5.01683 -16.0593 -7.40907 -15.5807 -12.39 TIMING: 5739000 CPU: 14935.4, 0.00256494/step Wall: 14935.4, 0.00256494/step, 3.0359 hours remaining, 210.703125 MB of memory in use. ENERGY: 5739000 608.4327 1786.4315 1692.4526 101.4731 -212394.2298 17914.1361 0.0000 0.0000 34556.3689 -155734.9349 299.6908 -190291.3038 -155640.4176 298.3588 -373.9854 -343.1737 562475.8655 0.9874 0.9716 PRESSURE: 5740000 -108.068 24.6466 -47.6227 24.6466 -24.7878 -73.4749 -47.6228 -73.4761 -29.0063 GPRESSURE: 5740000 -103.523 116.848 -70.7543 68.0172 94.4361 -44.3568 -94.8347 -115.554 -48.2378 PRESSAVG: 5740000 -17.6067 -17.2518 -25.2964 -17.2518 -3.89995 -20.0295 -25.2964 -20.0295 26.9146 GPRESSAVG: 5740000 -17.677 -17.9046 -25.4298 -17.2726 -3.52622 -19.405 -25.1495 -20.45 26.9034 TIMING: 5740000 CPU: 14938, 0.0025656/step Wall: 14938, 0.0025656/step, 3.03596 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: 5740000 611.8050 1804.3476 1756.6419 96.9959 -212418.9658 18341.5480 0.0000 0.0000 34540.6755 -155266.9519 299.5547 -189807.6274 -155176.0331 298.5865 -53.9541 -19.1084 562053.6749 1.8027 1.9001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5740000 WRITING COORDINATES TO DCD FILE MD.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 ============== 14942.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14942.2 LDB: =============== DONE WITH MIGRATION ================ 14942.2 LDB: ============= START OF LOAD BALANCING ============== 14942.5 LDB: Largest compute 5842 load 0.018228 is 15.3% of average load 0.119257 LDB: Average compute 0.001334 is 1.1% of average load 0.119257 LDB: TIME 14942.5 LOAD: AVG 0.119257 MAX 0.165461 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 14942.5 LOAD: AVG 0.119257 MAX 0.165461 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: TIME 14942.5 LOAD: AVG 0.119257 MAX 0.165461 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14942.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14942.5 PRESSURE: 5741000 -260.716 -39.5612 -159.127 -39.5613 200.842 45.6102 -159.127 45.6109 96.8629 GPRESSURE: 5741000 -165.162 -67.9854 -170.496 -99.1104 126.515 82.8304 -218.077 8.82709 176.763 PRESSAVG: 5741000 -12.0434 25.0554 5.2522 25.0554 1.59112 0.869592 5.25219 0.869617 11.9871 GPRESSAVG: 5741000 -12.1454 25.1953 5.26918 25.1225 1.30578 0.527746 5.66579 1.07797 12.2535 TIMING: 5741000 CPU: 14940.7, 0.00278835/step Wall: 14940.7, 0.00278835/step, 3.29877 hours remaining, 211.156250 MB of memory in use. ENERGY: 5741000 602.5524 1829.7568 1733.1188 102.0232 -212546.0815 18428.4289 0.0000 0.0000 34420.4392 -155429.7620 298.5119 -189850.2013 -155343.7310 299.2173 12.3296 46.0387 562435.2368 0.5116 0.4713 PRESSURE: 5742000 -99.8331 86.8423 -107.39 86.8424 -36.2253 87.5392 -107.39 87.5398 95.7197 GPRESSURE: 5742000 -63.1003 113.707 -110.852 17.5084 14.322 56.7475 -70.9063 159.003 100.233 PRESSAVG: 5742000 -56.9024 -2.66673 -8.99927 -2.6667 25.2904 5.96115 -8.99929 5.96116 11.8588 GPRESSAVG: 5742000 -56.8489 -2.48725 -8.79962 -2.95256 25.3114 6.16679 -8.99496 6.09382 12.0644 TIMING: 5742000 CPU: 14943.3, 0.00256189/step Wall: 14943.3, 0.00256189/step, 3.03015 hours remaining, 211.156250 MB of memory in use. ENERGY: 5742000 603.6671 1827.3433 1750.8112 102.0857 -212440.5062 18382.3053 0.0000 0.0000 34471.3199 -155302.9736 298.9532 -189774.2935 -155211.1739 299.3267 -13.4462 17.1516 562441.1842 -6.5844 -6.4910 PRESSURE: 5743000 -122.644 126.646 -38.5119 126.646 -366.213 62.5328 -38.5101 62.5317 -160.788 GPRESSURE: 5743000 -114.234 172.214 42.3823 121.206 -332.551 39.3157 -34.0858 23.6951 -101.017 PRESSAVG: 5743000 -12.8607 8.47798 9.59307 8.47797 22.4468 -5.02631 9.59307 -5.02629 1.02801 GPRESSAVG: 5743000 -12.6918 8.46189 9.3473 8.70275 22.8082 -5.50886 9.35555 -5.75828 0.499413 TIMING: 5743000 CPU: 14945.9, 0.00255236/step Wall: 14945.9, 0.00255236/step, 3.01816 hours remaining, 211.156250 MB of memory in use. ENERGY: 5743000 610.8182 1788.1729 1728.1002 91.1702 -212042.0098 18027.8384 0.0000 0.0000 34369.5582 -155426.3517 298.0706 -189795.9099 -155341.3721 299.4451 -216.5487 -182.6006 562774.7518 3.5381 3.5386 PRESSURE: 5744000 -275.031 -0.172232 70.0757 -0.17283 17.9296 -197.834 70.0755 -197.834 115.818 GPRESSURE: 5744000 -206.748 5.43253 93.0936 -20.9017 49.0509 -171.81 136.412 -178.663 118.185 PRESSAVG: 5744000 -34.0557 22.9656 -6.12825 22.9656 52.3099 23.7946 -6.12828 23.7947 -31.2172 GPRESSAVG: 5744000 -34.098 22.582 -6.19383 23.0575 52.1491 23.8508 -5.82514 24.005 -31.0318 TIMING: 5744000 CPU: 14948.4, 0.0025519/step Wall: 14948.4, 0.0025519/step, 3.01691 hours remaining, 211.156250 MB of memory in use. ENERGY: 5744000 581.2469 1808.9115 1740.6920 97.3573 -212064.5452 18183.1581 0.0000 0.0000 34499.2501 -155153.9293 299.1954 -189653.1794 -155053.2651 299.8903 -47.0944 -13.1707 562034.1873 -4.3210 -4.3269 LDB: ============= START OF LOAD BALANCING ============== 14952.5 LDB: ============== END OF LOAD BALANCING =============== 14952.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14952.5 LDB: ============= START OF LOAD BALANCING ============== 14952.7 LDB: Largest compute 5841 load 0.017983 is 15.1% of average load 0.119206 LDB: Average compute 0.001333 is 1.1% of average load 0.119206 LDB: TIME 14952.7 LOAD: AVG 0.119206 MAX 0.162809 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.699 MB LDB: TIME 14952.7 LOAD: AVG 0.119206 MAX 0.162809 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: TIME 14952.7 LOAD: AVG 0.119206 MAX 0.162809 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: ============== END OF LOAD BALANCING =============== 14952.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14952.7 PRESSURE: 5745000 141.549 137.879 -97.9728 137.879 -87.613 -11.7354 -97.9728 -11.7327 -186.769 GPRESSURE: 5745000 169.524 115.539 -75.1397 164.05 -87.3481 -41.0216 -84.575 10.9972 -112.918 PRESSAVG: 5745000 -16.2114 17.9069 -10.9275 17.9069 4.26656 42.0266 -10.9274 42.0266 31.689 GPRESSAVG: 5745000 -16.2385 18.0432 -10.8394 17.7524 4.16073 42.2172 -11.1333 41.8899 31.8956 TIMING: 5745000 CPU: 14951, 0.00257831/step Wall: 14951, 0.0025783/step, 3.04741 hours remaining, 210.839844 MB of memory in use. ENERGY: 5745000 601.6394 1831.2004 1740.6217 105.2261 -212657.0832 18472.9267 0.0000 0.0000 34437.6667 -155467.8023 298.6613 -189905.4690 -155376.7923 299.1646 -44.2778 -10.2474 561844.3225 6.5814 6.6060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5745000 WRITING COORDINATES TO DCD FILE MD.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 122.304 194.239 -30.7752 194.239 -265.358 -175.068 -30.7747 -175.068 -24.5205 GPRESSURE: 5746000 150.126 217.215 -61.5632 130.891 -201.322 -202.457 -19.8331 -146.894 -7.32096 PRESSAVG: 5746000 69.8959 11.3925 1.00664 11.3925 -16.0901 13.7911 1.00662 13.7911 -20.7896 GPRESSAVG: 5746000 69.6677 11.8317 1.1564 11.5029 -16.0166 13.6972 0.71877 13.6743 -20.5993 TIMING: 5746000 CPU: 14953.6, 0.00261466/step Wall: 14953.6, 0.00261466/step, 3.08966 hours remaining, 210.839844 MB of memory in use. ENERGY: 5746000 606.2510 1783.6411 1741.3333 102.5987 -212307.4386 18117.4590 0.0000 0.0000 34441.6593 -155514.4960 298.6959 -189956.1553 -155426.0698 298.4942 -55.8581 -19.5054 559583.4285 11.0054 11.0173 PRESSURE: 5747000 20.4627 -17.1706 27.4195 -17.1706 -164.704 114.925 27.4193 114.926 32.4844 GPRESSURE: 5747000 32.1761 -44.3865 -8.31523 2.70097 -128.796 159.599 -18.1396 141 84.8688 PRESSAVG: 5747000 24.935 8.10711 9.5822 8.10711 -51.246 21.3648 9.58221 21.3648 21.6232 GPRESSAVG: 5747000 24.9436 7.28507 9.86827 8.32434 -50.8754 21.4104 9.48878 21.349 21.345 TIMING: 5747000 CPU: 14956.2, 0.00255806/step Wall: 14956.2, 0.00255806/step, 3.02207 hours remaining, 210.839844 MB of memory in use. ENERGY: 5747000 603.9567 1810.3501 1749.8473 95.6268 -212485.4587 18169.8843 0.0000 0.0000 34248.9458 -155806.8477 297.0246 -190055.7935 -155711.5131 298.6146 -37.2523 -3.9170 559799.0310 -1.5626 -1.5289 PRESSURE: 5748000 35.0944 -79.0465 88.8564 -79.0468 28.4987 53.034 88.8554 53.0329 -87.9097 GPRESSURE: 5748000 110.359 -61.2006 125.831 -122.298 28.0709 106.927 69.5073 -8.00226 -60.1855 PRESSAVG: 5748000 12.4102 -33.8544 8.25342 -33.8544 -23.8063 -5.35509 8.25342 -5.35507 22.0807 GPRESSAVG: 5748000 12.825 -33.6858 8.33069 -33.6561 -24.206 -5.29915 8.44209 -5.26032 22.1874 TIMING: 5748000 CPU: 14958.7, 0.00255984/step Wall: 14958.7, 0.00255984/step, 3.02345 hours remaining, 210.839844 MB of memory in use. ENERGY: 5748000 609.3778 1759.8761 1730.9845 102.3277 -212814.2352 18419.0589 0.0000 0.0000 34316.0760 -155876.5341 297.6068 -190192.6101 -155782.2480 298.0550 -8.1055 26.0814 561328.9487 3.5615 3.6021 LDB: ============= START OF LOAD BALANCING ============== 14962.8 LDB: ============== END OF LOAD BALANCING =============== 14962.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14962.8 LDB: ============= START OF LOAD BALANCING ============== 14963 LDB: Largest compute 5840 load 0.018319 is 15.4% of average load 0.119268 LDB: Average compute 0.001331 is 1.1% of average load 0.119268 LDB: TIME 14963 LOAD: AVG 0.119268 MAX 0.163747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.445 MB LDB: TIME 14963 LOAD: AVG 0.119268 MAX 0.163747 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.445 MB LDB: TIME 14963 LOAD: AVG 0.119268 MAX 0.163747 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.445 MB LDB: ============== END OF LOAD BALANCING =============== 14963 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14963 PRESSURE: 5749000 38.4738 0.140104 -168.76 0.139759 60.4312 -3.12487 -168.759 -3.1242 -157.854 GPRESSURE: 5749000 57.3503 10.0068 -71.6554 -40.3005 80.8594 64.9013 -267.368 -20.7148 -101.528 PRESSAVG: 5749000 -38.8539 40.1582 -3.21203 40.1582 15.5264 1.14728 -3.21205 1.1473 32.304 GPRESSAVG: 5749000 -38.8047 40.072 -3.19597 40.0491 15.6943 1.49321 -3.3265 1.32242 32.086 TIMING: 5749000 CPU: 14961.3, 0.00257657/step Wall: 14961.3, 0.00257657/step, 3.0425 hours remaining, 211.859375 MB of memory in use. ENERGY: 5749000 606.0324 1821.5386 1721.2746 89.2687 -212536.0558 18263.1741 0.0000 0.0000 34329.2342 -155705.5331 297.7209 -190034.7674 -155614.1713 298.1160 -19.6495 12.2272 560189.7569 2.9922 2.9918 PRESSURE: 5750000 125.197 -64.5511 -69.4081 -64.551 161.373 -73.1213 -69.4096 -73.1218 -303.031 GPRESSURE: 5750000 102.509 -45.1975 -16.1229 -100.132 201.47 -20.8132 -78.1843 -137.732 -228.071 PRESSAVG: 5750000 16.2397 3.12237 2.292 3.12238 -24.8843 13.6689 2.29199 13.6689 18.6468 GPRESSAVG: 5750000 16.2722 3.55661 2.04976 2.60841 -25.1106 13.1139 2.29858 13.5662 18.7919 TIMING: 5750000 CPU: 14963.9, 0.00256433/step Wall: 14963.9, 0.00256433/step, 3.02734 hours remaining, 212.058594 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 597.0688 1752.0231 1726.4784 103.3074 -212331.1835 18128.6672 0.0000 0.0000 34517.9564 -155505.6822 299.3576 -190023.6386 -155415.7998 298.3685 -5.4869 25.3026 562008.8262 3.3341 3.3178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5750000 WRITING COORDINATES TO DCD FILE MD.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 -86.3245 -101.688 -76.9666 -101.688 213.104 -24.2768 -76.9662 -24.2768 52.1053 GPRESSURE: 5751000 -60.4147 -153.269 -91.8436 -15.0636 240.661 -56.8322 -177.468 -28.3623 100.979 PRESSAVG: 5751000 36.8805 -7.78038 7.59298 -7.78037 -20.8914 -31.0945 7.59299 -31.0945 -8.07449 GPRESSAVG: 5751000 36.8878 -7.98908 7.41124 -7.33403 -20.8842 -30.907 7.42217 -31.1204 -7.9958 TIMING: 5751000 CPU: 14966.5, 0.00258992/step Wall: 14966.5, 0.00258992/step, 3.05682 hours remaining, 212.058594 MB of memory in use. ENERGY: 5751000 619.4243 1775.3192 1734.1667 101.7181 -212109.8269 18397.5219 0.0000 0.0000 34454.2424 -155027.4344 298.8051 -189481.6768 -154941.3527 299.3288 59.6284 93.7418 562812.9429 2.6382 2.6693 PRESSURE: 5752000 66.3179 -32.7457 -0.00660586 -32.7459 1.78119 -103.772 -0.00652291 -103.773 -52.8622 GPRESSURE: 5752000 96.9839 -6.45941 -97.3634 -86.1408 34.0016 -100.775 23.9262 -66.3171 -5.04078 PRESSAVG: 5752000 -1.01832 -25.8475 9.04043 -25.8475 -30.8826 24.4819 9.04041 24.4819 22.443 GPRESSAVG: 5752000 -0.696079 -25.9 8.98112 -25.9027 -31.0322 24.45 9.28993 23.6429 22.1467 TIMING: 5752000 CPU: 14969, 0.00256197/step Wall: 14969, 0.00256197/step, 3.02312 hours remaining, 212.058594 MB of memory in use. ENERGY: 5752000 609.2767 1743.3373 1740.7748 87.5360 -211886.3150 18166.4173 0.0000 0.0000 34589.6105 -154949.3625 299.9790 -189538.9730 -154858.9220 300.3260 5.0790 41.9816 563667.4873 -3.1526 -3.1938 LDB: ============= START OF LOAD BALANCING ============== 14973.1 LDB: ============== END OF LOAD BALANCING =============== 14973.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14973.1 LDB: ============= START OF LOAD BALANCING ============== 14973.3 LDB: Largest compute 5839 load 0.018086 is 15.2% of average load 0.119274 LDB: Average compute 0.001340 is 1.1% of average load 0.119274 LDB: TIME 14973.3 LOAD: AVG 0.119274 MAX 0.161472 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.898 MB LDB: TIME 14973.3 LOAD: AVG 0.119274 MAX 0.161472 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.898 MB LDB: TIME 14973.3 LOAD: AVG 0.119274 MAX 0.161472 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.898 MB LDB: ============== END OF LOAD BALANCING =============== 14973.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14973.3 PRESSURE: 5753000 -154.903 79.547 113.73 79.5455 -24.8141 86.3456 113.73 86.3454 46.2273 GPRESSURE: 5753000 -97.1754 49.3786 188.83 78.1398 13.7112 -4.01003 185.172 91.5372 53.6779 PRESSAVG: 5753000 16.2521 -10.5959 13.0741 -10.5959 -16.9224 5.71142 13.0741 5.71138 23.2923 GPRESSAVG: 5753000 16.3068 -10.3996 13.1576 -10.3471 -16.6934 5.49854 12.9973 6.13509 22.9815 TIMING: 5753000 CPU: 14971.6, 0.00257642/step Wall: 14971.6, 0.00257642/step, 3.03946 hours remaining, 211.101562 MB of memory in use. ENERGY: 5753000 595.4523 1756.7104 1769.2955 94.7079 -212143.1053 18250.1821 0.0000 0.0000 34821.1783 -154855.5788 301.9873 -189676.7571 -154759.3316 300.8722 -44.4965 -9.9288 562288.3773 7.5407 7.5316 PRESSURE: 5754000 -263.542 25.7007 157.337 25.7013 14.533 105.995 157.338 105.996 -4.1402 GPRESSURE: 5754000 -191.828 14.4605 174.412 65.0377 30.4453 36.3351 152.033 110.834 13.3047 PRESSAVG: 5754000 -1.1864 5.59972 17.4297 5.59977 -17.7165 1.20569 17.4297 1.20574 21.4397 GPRESSAVG: 5754000 -1.59409 5.54756 17.4636 5.37499 -17.4758 1.21907 17.1587 1.40106 21.7682 TIMING: 5754000 CPU: 14974.2, 0.00255788/step Wall: 14974.2, 0.00255788/step, 3.01688 hours remaining, 211.101562 MB of memory in use. ENERGY: 5754000 636.8106 1851.3587 1735.8060 103.1464 -212389.1861 18311.6337 0.0000 0.0000 34424.6110 -155325.8196 298.5481 -189750.4306 -155237.4138 300.3215 -84.3830 -49.3592 561801.9779 0.8456 0.8994 PRESSURE: 5755000 -110.843 -5.76868 -45.4862 -5.76924 -283.537 27.9105 -45.4857 27.911 -183.232 GPRESSURE: 5755000 -98.7767 22.9163 -19.8889 -11.0162 -249.641 88.8077 -61.872 -1.07398 -123.526 PRESSAVG: 5755000 2.47644 -24.1202 -13.9587 -24.1202 8.89144 12.3378 -13.9587 12.3378 -5.83525 GPRESSAVG: 5755000 2.56511 -24.5344 -13.662 -23.9477 8.68765 12.7263 -14.3059 12.063 -5.5281 TIMING: 5755000 CPU: 14976.7, 0.00255931/step Wall: 14976.7, 0.00255931/step, 3.01785 hours remaining, 211.101562 MB of memory in use. ENERGY: 5755000 596.0511 1833.0083 1723.6086 101.1494 -212658.7022 18139.9826 0.0000 0.0000 34555.0037 -155709.8985 299.6789 -190264.9022 -155611.7104 298.8507 -192.5374 -157.3145 560743.0127 1.8442 1.9082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5755000 WRITING COORDINATES TO DCD FILE MD.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 32.5186 -69.8221 115.318 -69.8228 133.019 110.346 115.317 110.345 170.144 GPRESSURE: 5756000 54.4521 -145.171 251.986 -35.4749 209.7 143.634 49.9116 103.491 166.678 PRESSAVG: 5756000 -1.2037 -38.8701 31.2098 -38.8701 -4.25392 20.9152 31.2098 20.9152 5.14716 GPRESSAVG: 5756000 -1.13317 -38.4667 31.0814 -39.1774 -3.93467 21.0686 30.4479 20.6863 4.91714 TIMING: 5756000 CPU: 14979.5, 0.00278179/step Wall: 14979.5, 0.00278179/step, 3.27942 hours remaining, 211.101562 MB of memory in use. ENERGY: 5756000 604.3186 1823.6743 1705.6160 108.1058 -212500.7344 18402.8748 0.0000 0.0000 34473.8832 -155382.2617 298.9754 -189856.1449 -155286.1051 298.2443 111.8940 143.6098 559824.1335 -0.1035 -0.0502 LDB: ============= START OF LOAD BALANCING ============== 14983.5 LDB: ============== END OF LOAD BALANCING =============== 14983.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14983.5 LDB: ============= START OF LOAD BALANCING ============== 14983.8 LDB: Largest compute 5839 load 0.017353 is 14.6% of average load 0.119189 LDB: Average compute 0.001332 is 1.1% of average load 0.119189 LDB: TIME 14983.8 LOAD: AVG 0.119189 MAX 0.162455 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 14983.8 LOAD: AVG 0.119189 MAX 0.162455 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 14983.8 LOAD: AVG 0.119189 MAX 0.162455 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: ============== END OF LOAD BALANCING =============== 14983.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14983.8 PRESSURE: 5757000 -89.6651 21.564 130.675 21.5644 103.838 -107.774 130.675 -107.775 -84.1028 GPRESSURE: 5757000 -56.061 55.4552 61.3798 3.89702 125.921 -123.625 145.085 4.12341 -38.6401 PRESSAVG: 5757000 16.5112 -0.529821 9.83964 -0.529806 3.08192 25.6517 9.83963 25.6517 0.652791 GPRESSAVG: 5757000 16.5451 -0.0634599 9.60741 -0.354892 2.91437 25.1991 10.8465 26.0291 0.783979 TIMING: 5757000 CPU: 14982.1, 0.00256922/step Wall: 14982.1, 0.00256922/step, 3.02811 hours remaining, 211.355469 MB of memory in use. ENERGY: 5757000 585.1303 1859.9823 1738.5312 98.5876 -212586.8595 18280.3056 0.0000 0.0000 34636.5837 -155387.7388 300.3864 -190024.3225 -155288.6800 299.0116 -23.3098 10.4068 561554.6202 6.7486 6.7478 PRESSURE: 5758000 61.1742 -14.9512 206.531 -14.9525 56.5585 32.2112 206.529 32.2105 -254.369 GPRESSURE: 5758000 43.0184 -26.5508 209.307 -12.3913 74.0934 78.8916 188.769 -1.92271 -156.301 PRESSAVG: 5758000 0.366363 17.4709 -5.71428 17.4709 -0.774807 17.6662 -5.71429 17.6662 11.3708 GPRESSAVG: 5758000 0.378383 17.1855 -5.3717 17.7048 -0.627717 17.8652 -6.10397 17.7155 11.2004 TIMING: 5758000 CPU: 14984.6, 0.00255904/step Wall: 14984.6, 0.00255904/step, 3.01541 hours remaining, 211.425781 MB of memory in use. ENERGY: 5758000 610.1122 1772.8233 1734.3271 93.1620 -212330.1501 18017.7785 0.0000 0.0000 34505.0520 -155596.8951 299.2457 -190101.9471 -155505.6607 299.0985 -45.5453 -13.0629 560120.2632 3.6541 3.6504 PRESSURE: 5759000 -115.817 88.6615 -51.1645 88.6609 144.554 109.661 -51.165 109.659 -48.7588 GPRESSURE: 5759000 -50.4036 94.5586 -83.3686 27.5604 167.77 119.149 -21.5404 43.7491 -41.0413 PRESSAVG: 5759000 22.5253 -11.3719 9.02232 -11.3719 -14.7275 18.4512 9.0223 18.4511 -14.4258 GPRESSAVG: 5759000 22.664 -11.6502 8.51095 -11.5636 -14.6775 18.1481 9.35922 18.2544 -14.6501 TIMING: 5759000 CPU: 14987.2, 0.00256244/step Wall: 14987.2, 0.00256244/step, 3.01869 hours remaining, 211.425781 MB of memory in use. ENERGY: 5759000 597.4317 1821.0774 1715.8147 109.0498 -212792.7587 18440.0104 0.0000 0.0000 34338.2742 -155771.1005 297.7993 -190109.3747 -155675.8024 298.5169 -6.6738 25.4416 562777.5101 -2.2093 -2.2212 PRESSURE: 5760000 -132.981 63.3766 103.048 63.3761 148.481 -2.39791 103.047 -2.39746 -250.213 GPRESSURE: 5760000 -106.567 20.6118 106.759 59.0793 194.229 8.83634 71.4721 6.47829 -212.434 PRESSAVG: 5760000 17.9063 -51.0717 -1.46941 -51.0718 -7.41728 11.7701 -1.46943 11.7701 -14.6178 GPRESSAVG: 5760000 17.5993 -51.1195 -0.963469 -50.9398 -7.34792 11.4551 -1.71409 11.996 -14.392 TIMING: 5760000 CPU: 14989.7, 0.00255964/step Wall: 14989.7, 0.00255964/step, 3.01468 hours remaining, 211.425781 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: 5760000 638.2487 1756.8747 1721.0923 107.1875 -212454.8543 18400.2446 0.0000 0.0000 34208.1091 -155623.0974 296.6705 -189831.2065 -155528.8613 297.9571 -78.2378 -41.5905 563258.3301 -1.3763 -1.3802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5760000 WRITING COORDINATES TO DCD FILE MD.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 ============== 14993.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14993.8 LDB: =============== DONE WITH MIGRATION ================ 14993.8 LDB: ============= START OF LOAD BALANCING ============== 14994.1 LDB: Largest compute 5799 load 0.018423 is 15.5% of average load 0.119227 LDB: Average compute 0.001335 is 1.1% of average load 0.119227 LDB: TIME 14994.1 LOAD: AVG 0.119227 MAX 0.16385 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 14994.1 LOAD: AVG 0.119227 MAX 0.16385 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 14994.1 LOAD: AVG 0.119227 MAX 0.16385 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: ============== END OF LOAD BALANCING =============== 14994.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14994.1 PRESSURE: 5761000 201.275 -181.788 -112.911 -181.787 85.0574 46.6111 -112.911 46.6116 214.037 GPRESSURE: 5761000 223.538 -100.561 -52.3936 -267.364 153.121 -16.3913 -75.8199 -33.5052 215.752 PRESSAVG: 5761000 -6.39617 6.58174 -34.0329 6.58172 28.3232 3.50149 -34.0329 3.50154 -29.6622 GPRESSAVG: 5761000 -6.37341 6.29235 -34.3074 7.32986 28.1946 4.02639 -34.3242 2.89577 -29.4978 TIMING: 5761000 CPU: 14992.4, 0.00260799/step Wall: 14992.4, 0.00260799/step, 3.07091 hours remaining, 210.070312 MB of memory in use. ENERGY: 5761000 627.7752 1821.9846 1718.5946 88.9009 -212774.2156 18620.4702 0.0000 0.0000 34510.6488 -155385.8413 299.2942 -189896.4901 -155288.8312 298.2099 166.7898 197.4705 561130.8918 -2.5784 -2.5589 PRESSURE: 5762000 169.181 -77.5331 98.8698 -77.5321 -72.7316 -68.102 98.8683 -68.1016 -86.0114 GPRESSURE: 5762000 146.68 -44.1768 36.7269 -55.5763 12.0739 -72.6092 134.181 -28.3814 -49.3846 PRESSAVG: 5762000 3.63888 -7.39575 -18.8613 -7.39573 27.595 23.1799 -18.8613 23.18 2.03565 GPRESSAVG: 5762000 3.66121 -6.90485 -18.7043 -8.09687 27.4532 23.1374 -18.4024 23.3754 2.06323 TIMING: 5762000 CPU: 14994.9, 0.00255739/step Wall: 14994.9, 0.00255739/step, 3.01062 hours remaining, 210.070312 MB of memory in use. ENERGY: 5762000 608.7876 1890.8858 1732.3220 100.7716 -212340.7833 18341.3152 0.0000 0.0000 34654.6902 -155012.0111 300.5434 -189666.7013 -154921.2067 300.0639 3.4794 36.4565 562514.2051 11.0898 11.0592 PRESSURE: 5763000 -52.6556 -29.9585 15.4299 -29.9603 85.6584 -137.604 15.4297 -137.605 -222.548 GPRESSURE: 5763000 11.8023 -19.7333 109.985 -47.7831 76.2477 -165.706 -56.689 -87.407 -169.419 PRESSAVG: 5763000 -10.2103 -32.0389 24.5318 -32.0389 17.7031 -10.397 24.5318 -10.397 -7.60868 GPRESSAVG: 5763000 -10.0098 -31.904 24.7642 -32.1887 17.611 -10.3809 24.3787 -10.5594 -7.58525 TIMING: 5763000 CPU: 14997.5, 0.0025548/step Wall: 14997.5, 0.0025548/step, 3.00686 hours remaining, 210.070312 MB of memory in use. ENERGY: 5763000 571.4996 1806.3765 1720.1652 96.7569 -212174.6607 18124.9290 0.0000 0.0000 34533.4852 -155321.4483 299.4923 -189854.9335 -155231.7090 300.2870 -63.1816 -27.1229 561804.1111 -0.0386 0.0053 PRESSURE: 5764000 101.551 -42.7966 -150.292 -42.7954 -121.744 -23.0425 -150.29 -23.0424 -117.742 GPRESSURE: 5764000 188.795 -126.986 -107.681 3.65186 -108.966 -83.0603 -107.117 -80.0532 -115.838 PRESSAVG: 5764000 27.8239 -18.5674 4.74728 -18.5674 -4.65703 -3.13601 4.74728 -3.13597 -6.39476 GPRESSAVG: 5764000 27.6446 -18.2935 4.68999 -18.5607 -4.58343 -3.02751 4.95257 -3.11975 -6.28693 TIMING: 5764000 CPU: 15000, 0.00255716/step Wall: 15000, 0.00255716/step, 3.00893 hours remaining, 210.070312 MB of memory in use. ENERGY: 5764000 605.3839 1753.7706 1750.1190 102.4440 -212679.1869 18408.3638 0.0000 0.0000 34604.5389 -155454.5665 300.1085 -190059.1054 -155365.4345 298.9957 -45.9784 -12.0027 562139.5958 5.5907 5.5914 LDB: ============= START OF LOAD BALANCING ============== 15004.1 LDB: ============== END OF LOAD BALANCING =============== 15004.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15004.1 LDB: ============= START OF LOAD BALANCING ============== 15004.3 LDB: Largest compute 5799 load 0.018406 is 15.4% of average load 0.119319 LDB: Average compute 0.001336 is 1.1% of average load 0.119319 LDB: TIME 15004.3 LOAD: AVG 0.119319 MAX 0.162218 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 15004.3 LOAD: AVG 0.119319 MAX 0.162218 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.07 MB LDB: TIME 15004.3 LOAD: AVG 0.119319 MAX 0.162218 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15004.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15004.3 PRESSURE: 5765000 -60.2558 2.4067 69.1151 2.40614 -61.739 -31.079 69.1153 -31.079 -6.70037 GPRESSURE: 5765000 4.22726 -84.5 34.8205 32.211 -18.3169 -7.07757 21.8097 15.2228 -7.49523 PRESSAVG: 5765000 4.81393 -3.21069 -12.6353 -3.2107 -47.6604 -17.3344 -12.6353 -17.3344 39.9825 GPRESSAVG: 5765000 4.96105 -3.76936 -12.7936 -2.64559 -47.5598 -17.5397 -12.4225 -17.5331 40.0094 TIMING: 5765000 CPU: 15002.6, 0.0025782/step Wall: 15002.6, 0.0025782/step, 3.03297 hours remaining, 212.328125 MB of memory in use. ENERGY: 5765000 577.1916 1781.1113 1727.7194 105.0456 -212773.0136 18425.2430 0.0000 0.0000 34432.4218 -155724.2809 298.6158 -190156.7027 -155626.4427 298.6321 -42.8984 -7.1949 562473.8937 -0.9547 -0.8631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5765000 WRITING COORDINATES TO DCD FILE MD.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 -93.5497 -102.62 -42.7288 -102.62 -62.6899 57.6968 -42.7291 57.6975 -253.339 GPRESSURE: 5766000 -49.2179 -129.892 -34.8764 -210.644 -18.8406 107.45 -9.90019 23.3513 -243.122 PRESSAVG: 5766000 -1.26086 25.1867 -19.6029 25.1867 -0.0560251 22.533 -19.6029 22.533 10.3613 GPRESSAVG: 5766000 -1.30484 25.3674 -19.7151 25.0837 -0.161412 22.5197 -20.1215 22.664 10.3905 TIMING: 5766000 CPU: 15005.2, 0.00258307/step Wall: 15005.2, 0.00258307/step, 3.03797 hours remaining, 212.328125 MB of memory in use. ENERGY: 5766000 606.3751 1717.0536 1747.6008 104.7239 -212245.3995 18056.9129 0.0000 0.0000 34589.1464 -155423.5866 299.9750 -190012.7331 -155319.5151 298.3951 -136.5264 -103.7268 563230.5437 3.0148 2.9747 PRESSURE: 5767000 175.82 16.271 55.7133 16.2705 36.6897 84.3169 55.7151 84.3153 -203.824 GPRESSURE: 5767000 143.601 -63.5237 66.0697 59.3619 88.5011 33.7011 47.4225 112.601 -122.838 PRESSAVG: 5767000 -0.183789 -14.6262 -17.3438 -14.6262 9.64086 -6.40325 -17.3438 -6.40331 -2.93084 GPRESSAVG: 5767000 -0.316252 -15.068 -17.1453 -14.5586 9.43651 -6.50908 -17.3252 -6.64249 -2.62796 TIMING: 5767000 CPU: 15007.8, 0.002573/step Wall: 15007.8, 0.002573/step, 3.02542 hours remaining, 212.328125 MB of memory in use. ENERGY: 5767000 613.9079 1801.4533 1727.4961 105.6018 -211898.5604 18018.0017 0.0000 0.0000 34281.1318 -155350.9677 297.3038 -189632.0996 -155255.8275 299.3269 2.8952 36.4214 560423.5321 2.1754 2.1641 PRESSURE: 5768000 -120.186 -89.6874 -37.662 -89.6888 -218.931 -35.9634 -37.6618 -35.9624 -285.695 GPRESSURE: 5768000 -62.2487 -6.52344 -73.3408 -188.852 -183.783 -71.6782 -16.8309 5.22742 -275.905 PRESSAVG: 5768000 22.5378 -15.0748 6.07371 -15.0748 3.68278 9.09901 6.07372 9.09901 -14.1926 GPRESSAVG: 5768000 22.91 -14.3565 6.07407 -15.462 3.64409 9.42059 5.86546 9.49301 -14.4724 TIMING: 5768000 CPU: 15010.3, 0.00255146/step Wall: 15010.3, 0.00255146/step, 2.99939 hours remaining, 212.328125 MB of memory in use. ENERGY: 5768000 615.8734 1807.6480 1745.3666 99.7176 -212194.8018 18067.6700 0.0000 0.0000 34446.5365 -155411.9897 298.7382 -189858.5262 -155322.6747 299.1718 -208.2708 -173.9788 561955.6028 4.0093 4.0272 LDB: ============= START OF LOAD BALANCING ============== 15014.3 LDB: ============== END OF LOAD BALANCING =============== 15014.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15014.3 LDB: ============= START OF LOAD BALANCING ============== 15014.6 LDB: Largest compute 5840 load 0.019039 is 16.0% of average load 0.119221 LDB: Average compute 0.001345 is 1.1% of average load 0.119221 LDB: TIME 15014.6 LOAD: AVG 0.119221 MAX 0.160941 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 15014.6 LOAD: AVG 0.119221 MAX 0.160941 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 15014.6 LOAD: AVG 0.119221 MAX 0.160941 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15014.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15014.6 PRESSURE: 5769000 -70.241 238.917 7.00695 238.917 -9.73823 20.2096 7.00747 20.21 105.131 GPRESSURE: 5769000 -28.5714 221.453 -8.82228 253.15 49.6964 -14.7919 -37.3733 45.1962 110.157 PRESSAVG: 5769000 -8.10724 14.0776 -14.5024 14.0776 2.25491 4.08656 -14.5024 4.08651 18.0153 GPRESSAVG: 5769000 -8.26688 13.8975 -14.2131 14.1979 2.53153 4.211 -14.3098 3.90813 18.2395 TIMING: 5769000 CPU: 15012.9, 0.00257179/step Wall: 15012.9, 0.00257179/step, 3.02256 hours remaining, 210.906250 MB of memory in use. ENERGY: 5769000 608.1718 1834.7950 1733.0584 102.2611 -212593.5519 18565.4011 0.0000 0.0000 34464.5369 -155285.3276 298.8943 -189749.8646 -155187.9248 298.9167 8.3840 43.7606 563807.9427 4.0543 4.1681 PRESSURE: 5770000 -97.7124 144.79 23.561 144.79 30.1503 -159.868 23.5606 -159.868 -236.884 GPRESSURE: 5770000 -82.8167 104.786 14.9479 209.713 70.5066 -134.882 93.7072 -160.908 -181.665 PRESSAVG: 5770000 -27.6573 28.2114 28.9823 28.2113 -0.338018 -12.1098 28.9824 -12.1098 11.986 GPRESSAVG: 5770000 -27.4221 27.8232 28.7665 28.3885 -0.0289341 -11.9341 29.2415 -12.1649 11.9319 TIMING: 5770000 CPU: 15015.4, 0.00256338/step Wall: 15015.4, 0.00256338/step, 3.01197 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: 5770000 603.1325 1764.4743 1733.4341 95.0880 -212322.2611 18144.4319 0.0000 0.0000 34417.5091 -155564.1913 298.4865 -189981.7004 -155468.4146 299.4020 -101.4819 -64.6584 559912.8222 -5.3364 -5.1730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5770000 WRITING COORDINATES TO DCD FILE MD.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 2.75383 43.3959 -168.411 43.3963 70.7688 -124.19 -168.411 -124.19 -98.2421 GPRESSURE: 5771000 0.145176 47.5012 -158.142 -43.9307 107.302 -107.901 -217.851 -119.102 -33.891 PRESSAVG: 5771000 4.79142 15.1728 0.583681 15.1729 4.65694 -0.296975 0.583661 -0.297003 2.50691 GPRESSAVG: 5771000 4.76763 15.5335 0.416371 14.9855 4.57529 0.0747079 0.439834 -0.349915 2.74268 TIMING: 5771000 CPU: 15018.1, 0.00262504/step Wall: 15018.1, 0.00262504/step, 3.0837 hours remaining, 210.906250 MB of memory in use. ENERGY: 5771000 621.6412 1758.6685 1721.1090 92.5532 -212526.6102 18246.9926 0.0000 0.0000 34408.4393 -155677.2065 298.4078 -190085.6458 -155592.7326 298.9779 -8.2398 24.5186 562043.8619 3.9851 4.0285 PRESSURE: 5772000 -112.461 -136.017 -6.27242 -136.017 -193.168 62.2443 -6.27262 62.2437 -347.376 GPRESSURE: 5772000 -104.347 -169.488 37.0808 -91.7273 -148.309 56.3842 3.28127 48.3476 -300.202 PRESSAVG: 5772000 -20.7341 -17.0581 -23.8641 -17.0581 5.1233 20.9286 -23.864 20.9286 4.64617 GPRESSAVG: 5772000 -20.7596 -17.4584 -23.7333 -17.3187 4.71055 20.6715 -23.6476 20.8753 4.81016 TIMING: 5772000 CPU: 15020.6, 0.00255951/step Wall: 15020.6, 0.00255951/step, 3.006 hours remaining, 210.906250 MB of memory in use. ENERGY: 5772000 617.8581 1712.1611 1705.9191 94.3898 -212467.4581 17945.9835 0.0000 0.0000 34574.1675 -155816.9790 299.8451 -190391.1465 -155720.0950 297.9895 -217.6681 -184.2858 560964.6667 -3.6549 -3.7463 LDB: ============= START OF LOAD BALANCING ============== 15024.7 LDB: ============== END OF LOAD BALANCING =============== 15024.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15024.7 LDB: ============= START OF LOAD BALANCING ============== 15024.9 LDB: Largest compute 5799 load 0.018030 is 15.1% of average load 0.119139 LDB: Average compute 0.001344 is 1.1% of average load 0.119139 LDB: TIME 15024.9 LOAD: AVG 0.119139 MAX 0.161403 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.449 MB LDB: TIME 15024.9 LOAD: AVG 0.119139 MAX 0.161403 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: TIME 15024.9 LOAD: AVG 0.119139 MAX 0.161403 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15024.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15024.9 PRESSURE: 5773000 261.986 16.999 8.59422 16.9987 199.07 8.23643 8.59425 8.2363 -82.844 GPRESSURE: 5773000 214.528 -45.99 -24.951 60.9276 300.973 90.5565 137.849 25.4838 -33.3665 PRESSAVG: 5773000 -4.17942 -37.9033 -10.9409 -37.9033 8.71682 16.6155 -10.9409 16.6155 -2.4763 GPRESSAVG: 5773000 -4.10613 -37.6996 -11.0892 -37.7046 8.81639 16.5765 -10.6875 16.3368 -2.75495 TIMING: 5773000 CPU: 15023.2, 0.002578/step Wall: 15023.2, 0.002578/step, 3.027 hours remaining, 210.910156 MB of memory in use. ENERGY: 5773000 584.2042 1786.6096 1726.1651 107.6334 -212791.6578 18408.3967 0.0000 0.0000 34481.9891 -155696.6597 299.0457 -190178.6488 -155612.2949 298.1733 126.0710 160.7116 560964.1714 0.6870 0.6518 PRESSURE: 5774000 -157.554 122.074 25.8032 122.073 -337.709 1.43351 25.8034 1.43352 47.2573 GPRESSURE: 5774000 -134.435 165.638 -7.02906 57.0495 -285.953 38.5182 41.7116 -38.6901 72.426 PRESSAVG: 5774000 8.69568 -15.269 -23.075 -15.2689 3.05625 33.7961 -23.075 33.7961 -4.51992 GPRESSAVG: 5774000 8.63252 -15.0321 -23.3214 -15.7216 3.05482 33.715 -23.1782 33.9108 -4.34915 TIMING: 5774000 CPU: 15025.8, 0.0025642/step Wall: 15025.8, 0.0025642/step, 3.01008 hours remaining, 210.910156 MB of memory in use. ENERGY: 5774000 585.3865 1811.2056 1729.2778 104.0195 -212515.5146 18054.4399 0.0000 0.0000 34565.8700 -155665.3153 299.7732 -190231.1854 -155564.3182 298.2184 -149.3353 -115.9874 560931.3095 2.4107 2.4461 PRESSURE: 5775000 134.897 33.6578 -220.294 33.658 156.126 37.4495 -220.294 37.4499 -109.639 GPRESSURE: 5775000 184.342 80.998 -332.108 4.38861 200.823 27.2606 -165.467 -36.8505 -106.618 PRESSAVG: 5775000 -19.926 0.418279 -18.047 0.418287 -4.35088 16.0858 -18.047 16.0858 36.4122 GPRESSAVG: 5775000 -19.859 0.180595 -18.0668 0.572592 -4.35262 16.0512 -18.2259 16.5296 36.4078 TIMING: 5775000 CPU: 15028.3, 0.00257196/step Wall: 15028.3, 0.00257196/step, 3.01848 hours remaining, 210.910156 MB of memory in use. ENERGY: 5775000 620.0685 1781.5426 1716.6727 101.6764 -212789.4267 18659.3431 0.0000 0.0000 34562.1965 -155347.9269 299.7413 -189910.1234 -155258.3776 298.9035 60.4615 92.8491 561232.5174 4.0451 4.0654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5775000 WRITING COORDINATES TO DCD FILE MD.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 151.809 -24.3054 14.9543 -24.306 -126.052 99.9822 14.9542 99.9825 -238.034 GPRESSURE: 5776000 200.591 -29.6237 48.2247 -14.1235 -48.1691 86.9219 -13.2171 121.083 -271.092 PRESSAVG: 5776000 -0.980896 -20.3563 -18.3752 -20.3563 -3.50871 -2.4547 -18.3752 -2.4547 11.6437 GPRESSAVG: 5776000 -1.16573 -20.2873 -18.4489 -20.7819 -3.49723 -2.54261 -18.5228 -2.88141 11.8631 TIMING: 5776000 CPU: 15030.9, 0.00259253/step Wall: 15030.9, 0.00259253/step, 3.04191 hours remaining, 211.039062 MB of memory in use. ENERGY: 5776000 622.5003 1818.3290 1726.2198 92.8743 -211981.1930 18152.6662 0.0000 0.0000 34686.9916 -154881.6118 300.8236 -189568.6034 -154796.2261 300.0492 -70.7586 -39.5567 561646.0542 2.3847 2.4001 LDB: ============= START OF LOAD BALANCING ============== 15035 LDB: ============== END OF LOAD BALANCING =============== 15035 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15035 LDB: ============= START OF LOAD BALANCING ============== 15035.2 LDB: Largest compute 5799 load 0.018532 is 15.5% of average load 0.119201 LDB: Average compute 0.001338 is 1.1% of average load 0.119201 LDB: TIME 15035.2 LOAD: AVG 0.119201 MAX 0.161974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 15035.2 LOAD: AVG 0.119201 MAX 0.161974 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 15035.2 LOAD: AVG 0.119201 MAX 0.161974 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15035.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15035.2 PRESSURE: 5777000 -109.439 -87.4562 -94.1844 -87.4551 -132.82 30.4716 -94.1843 30.4715 -210.463 GPRESSURE: 5777000 -104.835 -102.215 -130.084 -90.4683 -95.1865 -29.4576 -136.407 64.9897 -165.629 PRESSAVG: 5777000 16.8835 -29.829 -6.58868 -29.829 -16.3778 -34.5464 -6.58867 -34.5464 8.18306 GPRESSAVG: 5777000 16.8118 -29.8133 -6.89533 -29.7548 -16.2406 -34.4859 -6.39174 -34.8891 8.02946 TIMING: 5777000 CPU: 15033.5, 0.00257509/step Wall: 15033.5, 0.00257509/step, 3.02072 hours remaining, 211.093750 MB of memory in use. ENERGY: 5777000 605.8187 1806.3585 1693.1387 97.0538 -211907.3612 17914.6075 0.0000 0.0000 34698.0301 -155092.3538 300.9193 -189790.3839 -155008.5645 300.2059 -150.9070 -121.8837 561056.0117 2.8962 2.8669 PRESSURE: 5778000 -108.804 -91.2453 62.6847 -91.245 39.8231 89.4158 62.6839 89.4147 144.59 GPRESSURE: 5778000 -91.0779 -173.025 117.12 -51.8455 87.1616 22.5602 93.0601 112.761 179.511 PRESSAVG: 5778000 0.31096 -30.2761 15.7901 -30.2761 5.94634 -17.7505 15.79 -17.7505 -6.59797 GPRESSAVG: 5778000 0.264167 -30.0901 16.1978 -30.0587 5.79903 -17.6343 15.55 -16.9973 -6.54417 TIMING: 5778000 CPU: 15036.1, 0.00255938/step Wall: 15036.1, 0.00255938/step, 3.00158 hours remaining, 211.292969 MB of memory in use. ENERGY: 5778000 619.9782 1785.7817 1726.1865 104.2416 -212063.8829 18337.1849 0.0000 0.0000 34565.3820 -154925.1279 299.7689 -189490.5099 -154831.1730 300.3974 25.2031 58.5315 560867.7552 -0.1136 -0.1603 PRESSURE: 5779000 -52.8266 -84.6936 36.0709 -84.6938 -96.5837 -128.302 36.0715 -128.302 -107.576 GPRESSURE: 5779000 11.7657 -118.89 74.3613 -131.02 -49.2621 -96.215 -17.5639 -103.396 -106.178 PRESSAVG: 5779000 -1.67975 0.245977 13.4394 0.245958 11.2706 -20.3466 13.4394 -20.3466 6.5877 GPRESSAVG: 5779000 -1.52389 0.0187893 13.4737 0.380963 11.2761 -20.5159 13.5447 -20.6084 6.26482 TIMING: 5779000 CPU: 15038.6, 0.00256161/step Wall: 15038.6, 0.00256161/step, 3.00349 hours remaining, 211.292969 MB of memory in use. ENERGY: 5779000 622.5758 1801.7532 1751.2776 105.9120 -212182.5828 18108.1712 0.0000 0.0000 34465.6601 -155327.2330 298.9041 -189792.8931 -155237.4688 300.3573 -85.6620 -47.8914 561389.4234 5.3928 5.3390 PRESSURE: 5780000 76.1899 -51.6925 70.6338 -51.693 16.71 75.332 70.6329 75.3324 8.04083 GPRESSURE: 5780000 101.018 -90.9892 69.5484 -49.5965 2.38388 139.458 68.7845 47.5759 91.1579 PRESSAVG: 5780000 11.78 8.36052 28.0155 8.3605 -2.05768 51.6555 28.0154 51.6555 -4.31536 GPRESSAVG: 5780000 11.7083 8.63226 28.0731 8.46433 -2.24023 51.4597 28.4103 51.7569 -3.94473 TIMING: 5780000 CPU: 15041.2, 0.00256053/step Wall: 15041.2, 0.00256052/step, 3.0015 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: 5780000 584.1878 1796.6620 1743.7635 93.8487 -212421.5666 18341.0104 0.0000 0.0000 34227.8487 -155634.2454 296.8417 -189862.0941 -155534.0544 299.1082 33.6469 64.8531 561373.4566 1.8023 1.8411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5780000 WRITING COORDINATES TO DCD FILE MD.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 ============== 15045.2 LDB: ============== END OF LOAD BALANCING =============== 15045.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15045.2 LDB: ============= START OF LOAD BALANCING ============== 15045.5 LDB: Largest compute 5840 load 0.018763 is 15.7% of average load 0.119241 LDB: Average compute 0.001346 is 1.1% of average load 0.119241 LDB: TIME 15045.5 LOAD: AVG 0.119241 MAX 0.158132 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 15045.5 LOAD: AVG 0.119241 MAX 0.158132 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 15045.5 LOAD: AVG 0.119241 MAX 0.158132 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15045.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15045.5 PRESSURE: 5781000 -218.495 -1.31225 9.98162 -1.31401 -142.279 28.6525 9.98164 28.6517 57.6057 GPRESSURE: 5781000 -175.087 -32.1923 -79.6617 31.6366 -100.349 -74.0195 2.75875 13.4195 57.518 PRESSAVG: 5781000 8.72327 25.9362 32.7978 25.9362 -8.08439 23.3495 32.7978 23.3495 -1.10818 GPRESSAVG: 5781000 8.64693 25.8391 33.0768 25.7824 -7.91233 23.6381 32.1974 23.3882 -1.44829 TIMING: 5781000 CPU: 15043.8, 0.00259275/step Wall: 15043.8, 0.00259275/step, 3.03855 hours remaining, 212.066406 MB of memory in use. ENERGY: 5781000 626.4011 1854.9600 1750.5233 104.4262 -212341.6278 18162.4749 0.0000 0.0000 34442.9681 -155399.8743 298.7073 -189842.8424 -155307.9234 298.5837 -101.0560 -72.6395 560263.5168 -0.1564 -0.2379 PRESSURE: 5782000 -132.091 77.7519 134.417 77.7528 182.593 240.041 134.418 240.04 52.671 GPRESSURE: 5782000 -100.862 41.6846 84.5273 83.4854 249.525 304.009 107.081 107.538 53.869 PRESSAVG: 5782000 -13.7639 1.51489 17.0956 1.51491 -25.5256 -19.5966 17.0955 -19.5966 24.6497 GPRESSAVG: 5782000 -13.5837 1.57481 16.9708 1.86093 -25.615 -19.3671 17.034 -19.6385 24.5157 TIMING: 5782000 CPU: 15046.3, 0.00255561/step Wall: 15046.3, 0.00255561/step, 2.99432 hours remaining, 212.066406 MB of memory in use. ENERGY: 5782000 591.0895 1827.0535 1716.4190 98.4588 -212312.3376 18111.9615 0.0000 0.0000 34611.7774 -155355.5779 300.1713 -189967.3553 -155258.8586 298.8940 34.3910 67.5107 561952.2002 -4.8799 -4.8944 PRESSURE: 5783000 -224.866 -142.075 -27.3678 -142.075 -233.55 -112.262 -27.3678 -112.26 -214.647 GPRESSURE: 5783000 -205.085 -78.5309 -13.7891 -106.707 -224.218 -126.031 -160.573 -120.729 -148.29 PRESSAVG: 5783000 40.2373 5.26389 -10.08 5.26388 -29.3182 18.0178 -10.0801 18.0179 14.9764 GPRESSAVG: 5783000 40.4069 5.7785 -10.1984 4.94284 -29.6319 18.025 -10.1564 18.2217 15.2429 TIMING: 5783000 CPU: 15048.9, 0.00256542/step Wall: 15048.9, 0.00256542/step, 3.00511 hours remaining, 212.066406 MB of memory in use. ENERGY: 5783000 632.4612 1756.0553 1737.1311 93.8558 -212181.6326 18094.1773 0.0000 0.0000 34294.5302 -155573.4217 297.4200 -189867.9519 -155478.7402 299.0222 -224.3540 -192.5311 561671.6728 8.6318 8.6726 PRESSURE: 5784000 -136.232 -65.6278 -0.24347 -65.6282 -123.347 25.5836 -0.244022 25.5833 -58.6345 GPRESSURE: 5784000 -102.643 -87.5095 10.3093 23.3699 -115.317 27.6225 17.601 40.4007 2.4055 PRESSAVG: 5784000 26.8283 9.47583 -3.27887 9.47582 -17.8019 0.840605 -3.27887 0.840616 -21.3707 GPRESSAVG: 5784000 26.6407 9.01595 -3.03165 9.81378 -17.5035 0.675597 -3.23567 0.605447 -21.507 TIMING: 5784000 CPU: 15051.5, 0.00256179/step Wall: 15051.5, 0.00256179/step, 3.00014 hours remaining, 212.066406 MB of memory in use. ENERGY: 5784000 628.9209 1812.6913 1711.7646 102.5142 -212280.8548 18131.1112 0.0000 0.0000 34305.9057 -155587.9470 297.5186 -189893.8527 -155495.0979 298.5872 -106.0710 -71.8514 561899.6953 -4.1148 -4.1233 LDB: ============= START OF LOAD BALANCING ============== 15055.5 LDB: ============== END OF LOAD BALANCING =============== 15055.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15055.5 LDB: ============= START OF LOAD BALANCING ============== 15055.8 LDB: Largest compute 5840 load 0.020362 is 17.1% of average load 0.119162 LDB: Average compute 0.001341 is 1.1% of average load 0.119162 LDB: TIME 15055.8 LOAD: AVG 0.119162 MAX 0.161738 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.863 MB LDB: TIME 15055.8 LOAD: AVG 0.119162 MAX 0.161738 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: TIME 15055.8 LOAD: AVG 0.119162 MAX 0.161738 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: ============== END OF LOAD BALANCING =============== 15055.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15055.8 PRESSURE: 5785000 44.7393 -57.3717 -240.056 -57.3714 70.7672 -62.1973 -240.057 -62.1992 1.84657 GPRESSURE: 5785000 77.948 -87.0374 -298.901 -99.5468 102.159 -48.1687 -274.086 -151.725 48.1511 PRESSAVG: 5785000 17.4374 5.14861 31.9683 5.14861 -17.9872 26.1962 31.9683 26.1962 1.26615 GPRESSAVG: 5785000 17.3594 5.01559 31.943 5.36241 -17.9396 26.2455 31.6689 26.556 1.16455 TIMING: 5785000 CPU: 15054, 0.00257355/step Wall: 15054, 0.00257355/step, 3.0132 hours remaining, 211.355469 MB of memory in use. ENERGY: 5785000 583.4294 1773.4319 1724.7158 104.2525 -212456.7628 18366.4094 0.0000 0.0000 34503.1899 -155401.3340 299.2296 -189904.5239 -155297.8824 299.6006 39.1177 76.0860 561212.1130 0.2388 0.1948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5785000 WRITING COORDINATES TO DCD FILE MD.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 74.9402 94.9356 114 94.9361 210.235 90.8289 114 90.827 178.878 GPRESSURE: 5786000 95.7983 44.9987 82.7163 77.1409 235.071 57.7717 148.486 155.411 230.356 PRESSAVG: 5786000 13.5799 -9.3521 20.7246 -9.35207 -27.7362 6.59165 20.7246 6.59161 18.6527 GPRESSAVG: 5786000 13.6908 -8.95597 20.5296 -9.30867 -27.8336 6.37544 20.8081 6.41403 18.3548 TIMING: 5786000 CPU: 15056.7, 0.00263696/step Wall: 15056.7, 0.00263696/step, 3.08671 hours remaining, 211.480469 MB of memory in use. ENERGY: 5786000 598.6579 1803.3171 1732.4754 93.2371 -212622.4236 18482.7795 0.0000 0.0000 34438.5866 -155473.3700 298.6693 -189911.9566 -155394.4477 298.8112 154.6847 187.0752 561463.1879 1.4988 1.4040 PRESSURE: 5787000 378.149 -114.303 -25.2395 -114.304 50.9664 269.588 -25.2407 269.589 -57.5449 GPRESSURE: 5787000 462.197 -64.6525 -65.1532 -104.854 42.361 349.747 -19.4273 232.962 -32.8966 PRESSAVG: 5787000 7.04505 -6.74205 -15.9653 -6.74201 -18.3785 3.6998 -15.9654 3.69976 19.3703 GPRESSAVG: 5787000 6.8477 -7.24904 -15.8504 -6.68987 -18.4567 3.74051 -15.8572 3.75706 19.4375 TIMING: 5787000 CPU: 15059.2, 0.00256423/step Wall: 15059.2, 0.00256423/step, 3.00087 hours remaining, 211.480469 MB of memory in use. ENERGY: 5787000 582.8794 1757.5101 1729.7464 97.8975 -212725.8798 18663.4744 0.0000 0.0000 34365.9845 -155528.3875 298.0396 -189894.3719 -155430.6437 299.1877 123.8568 157.2204 561936.5488 2.6790 2.6095 PRESSURE: 5788000 86.2251 -81.5661 -30.7876 -81.5662 -215.986 15.3525 -30.7863 15.355 103.018 GPRESSURE: 5788000 86.9804 -111.568 -59.1958 -59.2632 -175.731 15.0377 51.1979 121.443 152.954 PRESSAVG: 5788000 -0.187963 -35.4405 -8.912 -35.4405 16.2457 22.1545 -8.91197 22.1545 -3.46575 GPRESSAVG: 5788000 -0.204041 -35.3485 -8.84422 -35.3604 16.3111 22.1917 -8.96787 21.9886 -3.30638 TIMING: 5788000 CPU: 15061.8, 0.00256318/step Wall: 15061.8, 0.00256318/step, 2.99892 hours remaining, 211.480469 MB of memory in use. ENERGY: 5788000 590.7801 1802.5210 1737.0019 91.4386 -212111.5081 18136.1566 0.0000 0.0000 34533.6562 -155219.9535 299.4938 -189753.6098 -155131.1675 299.4422 -8.9143 21.4012 561558.5222 4.1973 4.2669 LDB: ============= START OF LOAD BALANCING ============== 15065.8 LDB: ============== END OF LOAD BALANCING =============== 15065.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15065.8 LDB: ============= START OF LOAD BALANCING ============== 15066.1 LDB: Largest compute 5840 load 0.019955 is 16.7% of average load 0.119239 LDB: Average compute 0.001346 is 1.1% of average load 0.119239 LDB: TIME 15066.1 LOAD: AVG 0.119239 MAX 0.161697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.023 MB LDB: TIME 15066.1 LOAD: AVG 0.119239 MAX 0.161697 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.023 MB LDB: TIME 15066.1 LOAD: AVG 0.119239 MAX 0.161697 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.023 MB LDB: ============== END OF LOAD BALANCING =============== 15066.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15066.1 PRESSURE: 5789000 -128.88 -148.53 -53.4535 -148.53 169.715 -44.3408 -53.4528 -44.3393 -177.642 GPRESSURE: 5789000 -104.069 -225.247 -55.2675 -56.1831 225.843 -17.6191 -34.0509 -88.2865 -150.136 PRESSAVG: 5789000 -1.5007 -7.17854 -30.4276 -7.17851 9.23063 -0.4445 -30.4276 -0.444516 -9.94877 GPRESSAVG: 5789000 -1.56071 -7.15726 -30.5458 -7.11366 9.4299 -0.608337 -30.6319 -0.579997 -9.95361 TIMING: 5789000 CPU: 15064.4, 0.00258471/step Wall: 15064.4, 0.00258471/step, 3.0234 hours remaining, 212.898438 MB of memory in use. ENERGY: 5789000 554.9066 1794.9626 1740.3187 96.6865 -211881.7602 18116.6856 0.0000 0.0000 34527.3344 -155050.8657 299.4389 -189578.2001 -154957.0789 300.0313 -45.6022 -9.4539 561979.6328 -0.7396 -0.6948 PRESSURE: 5790000 75.1286 29.0831 84.4041 29.0829 84.8518 -106.727 84.404 -106.728 18.2462 GPRESSURE: 5790000 130.429 -24.7507 -22.291 80.6731 98.9003 -141.129 100.358 -24.194 56.6442 PRESSAVG: 5790000 19.7968 -23.764 20.8085 -23.764 29.2242 28.8903 20.8085 28.8903 -51.0054 GPRESSAVG: 5790000 19.9111 -23.7713 20.7652 -23.7585 29.2118 29.3772 20.966 28.6386 -51.1649 TIMING: 5790000 CPU: 15067, 0.0025691/step Wall: 15067, 0.0025691/step, 3.00441 hours remaining, 212.968750 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: 5790000 591.7399 1770.2275 1730.0350 113.8686 -212259.8678 18304.5975 0.0000 0.0000 34799.5818 -154949.8175 301.8000 -189749.3993 -154865.9385 299.8516 59.4089 95.3244 561608.0172 -0.6615 -0.6806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5790000 WRITING COORDINATES TO DCD FILE MD.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 -3.12042 57.8352 -11.5739 57.8355 -90.1021 23.0328 -11.5733 23.0318 -154.221 GPRESSURE: 5791000 26.642 49.8503 30.9973 37.9533 -58.4599 29.2204 -33.5261 -30.3578 -115.776 PRESSAVG: 5791000 6.14089 -10.3312 -16.1498 -10.3311 -41.7958 -1.49878 -16.1498 -1.49881 37.2455 GPRESSAVG: 5791000 6.41565 -10.4847 -15.8001 -10.4358 -42.062 -1.91907 -16.2636 -1.04747 37.1093 TIMING: 5791000 CPU: 15069.7, 0.00278164/step Wall: 15069.7, 0.00278164/step, 3.2522 hours remaining, 213.093750 MB of memory in use. ENERGY: 5791000 623.1995 1762.1260 1722.2251 97.9406 -211995.0518 18135.8786 0.0000 0.0000 34573.6379 -155080.0440 299.8405 -189653.6819 -154982.0854 300.7530 -82.4813 -49.1980 562373.0655 0.5302 0.4877 PRESSURE: 5792000 298.617 -119.298 154.874 -119.299 139.582 -32.2054 154.874 -32.2055 -78.1064 GPRESSURE: 5792000 285.069 -35.6589 143.42 -65.5339 201.756 -94.5643 90.084 34.9009 -24.9176 PRESSAVG: 5792000 -1.13992 -0.308589 3.11367 -0.308584 -16.353 -7.0278 3.11367 -7.02779 13.7374 GPRESSAVG: 5792000 -1.37884 0.0445444 2.98183 -0.299626 -16.3534 -7.07861 3.56332 -6.91984 14.1635 TIMING: 5792000 CPU: 15072.3, 0.00256917/step Wall: 15072.3, 0.00256917/step, 3.00308 hours remaining, 213.093750 MB of memory in use. ENERGY: 5792000 614.9914 1762.3237 1724.8693 98.9868 -212397.9679 18668.5819 0.0000 0.0000 34479.8998 -155048.3149 299.0276 -189528.2147 -154958.6040 299.6147 120.0308 153.9690 561717.4991 -1.2518 -1.1896 LDB: ============= START OF LOAD BALANCING ============== 15076.3 LDB: ============== END OF LOAD BALANCING =============== 15076.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15076.3 LDB: ============= START OF LOAD BALANCING ============== 15076.6 LDB: Largest compute 5840 load 0.020127 is 16.9% of average load 0.119414 LDB: Average compute 0.001342 is 1.1% of average load 0.119414 LDB: TIME 15076.6 LOAD: AVG 0.119414 MAX 0.162676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.84 MB LDB: TIME 15076.6 LOAD: AVG 0.119414 MAX 0.162676 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: TIME 15076.6 LOAD: AVG 0.119414 MAX 0.162676 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15076.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15076.6 PRESSURE: 5793000 60.4352 -103.378 -11.7016 -103.377 51.3122 -53.1819 -11.7006 -53.1819 -125.553 GPRESSURE: 5793000 140.807 -162.308 94.4083 -56.9055 48.4339 -50.0213 -54.2362 -25.2893 -103.23 PRESSAVG: 5793000 13.2621 -19.2115 -9.64301 -19.2115 20.258 -7.67396 -9.64303 -7.67398 -43.0021 GPRESSAVG: 5793000 13.2825 -19.5946 -9.83541 -19.3663 20.2147 -7.36265 -9.89587 -8.00134 -43.1564 TIMING: 5793000 CPU: 15074.9, 0.00257411/step Wall: 15074.9, 0.00257411/step, 3.00813 hours remaining, 214.312500 MB of memory in use. ENERGY: 5793000 581.5957 1803.9514 1710.2860 88.5780 -211690.5879 18162.8286 0.0000 0.0000 34513.8542 -154829.4941 299.3220 -189343.3483 -154742.1062 300.5035 -4.6019 28.6705 562757.7991 -3.1607 -3.2198 PRESSURE: 5794000 -341.063 -119.446 61.7022 -119.448 -218.514 20.5734 61.701 20.5734 -139.927 GPRESSURE: 5794000 -245.076 -110.602 68.2686 -150.242 -228.886 59.648 -32.152 -67.3662 -132.986 PRESSAVG: 5794000 0.563885 -27.9948 -15.6485 -27.9948 5.32946 -18.4022 -15.6485 -18.4022 -5.98685 GPRESSAVG: 5794000 0.684872 -27.5871 -15.6329 -27.9925 5.50101 -18.2723 -15.2678 -18.3178 -6.36231 TIMING: 5794000 CPU: 15077.4, 0.00256446/step Wall: 15077.4, 0.00256446/step, 2.99614 hours remaining, 214.320312 MB of memory in use. ENERGY: 5794000 676.3407 1800.6263 1740.7376 110.6583 -211357.2348 17872.8913 0.0000 0.0000 34315.0256 -154840.9550 297.5977 -189155.9806 -154755.9481 300.3086 -233.1680 -202.3157 563558.4361 -0.0312 -0.0588 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5795000 WRITING COORDINATES TO RESTART FILE AT STEP 5795000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5795000 -63.3908 -33.7283 -64.3112 -33.7284 -130.74 -58.3301 -64.3111 -58.3312 -120.486 GPRESSURE: 5795000 -42.9312 -55.561 -68.9324 -106.92 -145.468 -15.0905 -153.45 -119.427 -28.936 PRESSAVG: 5795000 4.45022 -4.36792 15.7937 -4.36791 8.84073 6.70048 15.7937 6.70048 -3.05747 GPRESSAVG: 5795000 4.40017 -4.27812 16.0037 -4.45661 8.77864 6.44716 15.2653 7.17872 -2.95442 TIMING: 5795000 CPU: 15080.1, 0.00263103/step Wall: 15080.1, 0.00263103/step, 3.07319 hours remaining, 214.445312 MB of memory in use. ENERGY: 5795000 600.0450 1701.4736 1734.1606 106.7536 -211731.4508 17910.4287 0.0000 0.0000 34522.2565 -155156.3327 299.3949 -189678.5892 -155053.3752 300.3579 -104.8724 -72.4449 561073.7765 3.4112 3.4081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5795000 WRITING VELOCITIES TO RESTART FILE AT STEP 5795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5796000 -176.132 114.612 35.6751 114.612 -344.971 -64.7955 35.6762 -64.7957 0.118479 GPRESSURE: 5796000 -199.958 138.912 56.6811 101.587 -260.858 -146.837 -23.31 -86.6486 34.6385 PRESSAVG: 5796000 -21.2299 5.30006 -15.0606 5.30007 10.9382 -2.94571 -15.0606 -2.94575 5.78654 GPRESSAVG: 5796000 -21.2289 4.88429 -15.2954 5.51664 10.9021 -2.85956 -14.8337 -3.03527 5.78386 TIMING: 5796000 CPU: 15082.7, 0.00257777/step Wall: 15082.7, 0.00257777/step, 3.01027 hours remaining, 214.445312 MB of memory in use. ENERGY: 5796000 589.8783 1753.3328 1727.4922 96.1199 -211870.5689 17891.2188 0.0000 0.0000 34792.7396 -155019.7872 301.7407 -189812.5269 -154927.6697 300.7798 -173.6613 -142.0592 560654.9165 -1.5017 -1.5143 LDB: ============= START OF LOAD BALANCING ============== 15086.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15086.7 LDB: =============== DONE WITH MIGRATION ================ 15086.7 LDB: ============= START OF LOAD BALANCING ============== 15086.9 LDB: Largest compute 5840 load 0.019880 is 16.7% of average load 0.119192 LDB: Average compute 0.001342 is 1.1% of average load 0.119192 LDB: TIME 15087 LOAD: AVG 0.119192 MAX 0.16273 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 15087 LOAD: AVG 0.119192 MAX 0.16273 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 15087 LOAD: AVG 0.119192 MAX 0.16273 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: ============== END OF LOAD BALANCING =============== 15087 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15087 PRESSURE: 5797000 76.984 0.977912 6.5507 0.976873 112.908 71.4472 6.5499 71.4467 -21.3811 GPRESSURE: 5797000 168.199 19.5937 31.4344 -10.4161 131.407 53.9835 46.2166 95.1242 -32.4445 PRESSAVG: 5797000 20.9834 -8.67016 18.6811 -8.67016 11.0373 31.7224 18.6811 31.7224 -29.0962 GPRESSAVG: 5797000 21.1089 -8.80084 18.7327 -8.68741 10.7854 31.9283 18.6844 31.4827 -28.9133 TIMING: 5797000 CPU: 15085.2, 0.00257795/step Wall: 15085.2, 0.00257795/step, 3.00976 hours remaining, 211.355469 MB of memory in use. ENERGY: 5797000 545.0296 1756.6647 1738.8680 96.8397 -211753.3835 18205.8004 0.0000 0.0000 34567.5665 -154842.6146 299.7879 -189410.1811 -154746.1244 300.7426 56.1705 89.0536 561677.8232 0.9749 0.9937 PRESSURE: 5798000 242.842 194.456 -33.7728 194.458 85.9398 -60.9455 -33.7718 -60.9476 77.1962 GPRESSURE: 5798000 179.357 107.257 25.7593 200.734 219.386 -79.2056 -57.597 -117.258 119.05 PRESSAVG: 5798000 11.5993 -2.43843 11.0565 -2.43845 0.446544 4.69589 11.0565 4.69587 -34.1314 GPRESSAVG: 5798000 11.5656 -2.27706 11.433 -2.54277 0.624714 4.67356 10.8016 4.65731 -34.1974 TIMING: 5798000 CPU: 15087.8, 0.00256449/step Wall: 15087.8, 0.00256449/step, 2.99333 hours remaining, 211.355469 MB of memory in use. ENERGY: 5798000 593.7205 1806.8208 1695.0003 100.1851 -212066.3820 18271.0972 0.0000 0.0000 34551.0413 -155048.5168 299.6445 -189599.5582 -154956.8877 300.3404 135.3258 172.5978 561427.3584 -7.3619 -7.3357 PRESSURE: 5799000 45.252 80.4059 5.68458 80.4052 246.875 -33.7365 5.68437 -33.7353 83.274 GPRESSURE: 5799000 54.8738 89.2188 36.2325 88.3595 286.068 24.5665 55.7139 -48.7056 143.517 PRESSAVG: 5799000 -13.2662 18.6409 19.2479 18.6409 -2.67998 -19.4952 19.2479 -19.4953 26.4334 GPRESSAVG: 5799000 -13.3103 19.0186 18.8353 18.4054 -2.35976 -19.6975 19.6311 -18.9961 26.372 TIMING: 5799000 CPU: 15090.4, 0.00256398/step Wall: 15090.4, 0.00256398/step, 2.99202 hours remaining, 211.355469 MB of memory in use. ENERGY: 5799000 586.4984 1776.1420 1731.1222 90.6342 -212783.7261 18468.2591 0.0000 0.0000 34706.5630 -155424.5073 300.9933 -190131.0703 -155329.3429 299.4230 125.1337 161.4865 560535.9420 3.4957 3.5673 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5800000 WRITING COORDINATES TO RESTART FILE AT STEP 5800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5800000 -3.51449 156.397 78.8551 156.397 248.014 143.54 78.8546 143.541 179.6 GPRESSURE: 5800000 -11.1803 84.8192 10.5073 200.71 318.304 173.704 -8.61219 164.164 213.748 PRESSAVG: 5800000 -10.9254 7.8272 4.47742 7.82719 16.0614 16.565 4.47742 16.565 -14.401 GPRESSAVG: 5800000 -11.0138 7.71493 4.72852 7.80292 15.9944 16.7267 4.16246 16.2182 -14.1034 TIMING: 5800000 CPU: 15093, 0.00263391/step Wall: 15093, 0.00263391/step, 3.07289 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: 5800000 586.6174 1840.6215 1728.7015 100.0555 -212493.1438 18380.8061 0.0000 0.0000 34387.5243 -155468.8175 298.2264 -189856.3418 -155377.4377 298.6622 141.3664 173.6238 560802.1187 -3.0884 -3.0409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5800000 WRITING VELOCITIES TO RESTART FILE AT STEP 5800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15097 LDB: ============== END OF LOAD BALANCING =============== 15097 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15097 LDB: ============= START OF LOAD BALANCING ============== 15097.3 LDB: Largest compute 5840 load 0.019046 is 16.0% of average load 0.119205 LDB: Average compute 0.001336 is 1.1% of average load 0.119205 LDB: TIME 15097.3 LOAD: AVG 0.119205 MAX 0.161228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.004 MB LDB: TIME 15097.3 LOAD: AVG 0.119205 MAX 0.161228 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: TIME 15097.3 LOAD: AVG 0.119205 MAX 0.161228 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15097.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15097.3 PRESSURE: 5801000 -13.4881 -30.4349 27.8672 -30.4355 2.24788 -96.6706 27.8676 -96.6704 119.983 GPRESSURE: 5801000 11.0767 -39.468 9.26461 -41.7333 81.9248 -152.244 92.6687 -12.2005 119.191 PRESSAVG: 5801000 -20.9886 5.56293 -36.1228 5.56293 9.89687 -5.9208 -36.1228 -5.92076 16.6546 GPRESSAVG: 5801000 -20.8476 5.64377 -36.3544 5.34001 9.85004 -5.88395 -36.1793 -5.94144 16.391 TIMING: 5801000 CPU: 15095.6, 0.00257624/step Wall: 15095.6, 0.00257624/step, 3.0049 hours remaining, 211.800781 MB of memory in use. ENERGY: 5801000 628.5317 1753.7265 1740.8301 105.7979 -212497.1151 18425.8198 0.0000 0.0000 34510.5786 -155331.8304 299.2936 -189842.4090 -155243.5248 299.9951 36.2476 70.7307 560858.8333 1.8543 1.7978 PRESSURE: 5802000 -56.9945 9.86717 -42.168 9.86615 -50.7148 -28.5082 -42.1679 -28.5068 -181.489 GPRESSURE: 5802000 -50.1509 5.40459 -60.1165 -23.1888 -17.844 -26.6961 -31.5784 79.0949 -116.097 PRESSAVG: 5802000 4.45625 11.5263 12.9661 11.5263 0.163609 8.04865 12.9661 8.04859 -5.71493 GPRESSAVG: 5802000 4.50029 11.1355 12.8947 11.5605 0.025007 7.71401 13.1959 8.37372 -5.87344 TIMING: 5802000 CPU: 15098.1, 0.00255982/step Wall: 15098.1, 0.00255982/step, 2.98503 hours remaining, 211.800781 MB of memory in use. ENERGY: 5802000 634.1916 1795.1556 1707.5172 102.2116 -211815.5234 17990.7812 0.0000 0.0000 34646.0646 -154939.6016 300.4686 -189585.6662 -154842.3879 299.4066 -96.3995 -61.3641 562349.6645 -0.3650 -0.4494 PRESSURE: 5803000 -428.848 -99.2818 40.4736 -99.2821 -2.3956 184.045 40.473 184.045 -186.012 GPRESSURE: 5803000 -382.803 -140.336 85.1659 -147.422 10.7703 100.311 -36.3254 144.278 -146.869 PRESSAVG: 5803000 -33.2514 16.2142 7.34013 16.2142 30.1379 -5.74386 7.34011 -5.74381 -2.65589 GPRESSAVG: 5803000 -33.4413 16.2813 7.73276 16.9604 30.388 -5.40619 6.93096 -6.11614 -2.60582 TIMING: 5803000 CPU: 15100.7, 0.00256271/step Wall: 15100.7, 0.00256271/step, 2.98769 hours remaining, 211.800781 MB of memory in use. ENERGY: 5803000 623.5777 1732.6271 1746.7789 98.9507 -212137.6254 17978.3896 0.0000 0.0000 34686.9311 -155270.3704 300.8231 -189957.3014 -155182.9621 299.8590 -205.7518 -172.9673 561604.0484 -1.9231 -1.8864 PRESSURE: 5804000 127.122 9.42088 -3.58329 9.42045 11.0272 -25.5501 -3.58383 -25.5496 121.297 GPRESSURE: 5804000 183.957 32.855 -26.0964 21.4681 52.7635 -73.8709 49.3808 -1.30791 117.578 PRESSAVG: 5804000 -3.22892 -16.192 2.51136 -16.192 15.9655 -31.9628 2.51136 -31.9627 -4.51092 GPRESSAVG: 5804000 -3.16005 -16.2829 2.28769 -16.6231 16.1433 -32.2204 3.1056 -31.3578 -4.75451 TIMING: 5804000 CPU: 15103.3, 0.0025615/step Wall: 15103.3, 0.0025615/step, 2.98557 hours remaining, 211.800781 MB of memory in use. ENERGY: 5804000 626.3866 1863.4256 1744.5853 101.0861 -212407.8386 18446.5334 0.0000 0.0000 34392.9528 -155232.8687 298.2735 -189625.8215 -155144.8847 299.1073 86.4818 118.0997 562737.7007 2.7419 2.7429 LDB: ============= START OF LOAD BALANCING ============== 15107.3 LDB: ============== END OF LOAD BALANCING =============== 15107.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15107.3 LDB: ============= START OF LOAD BALANCING ============== 15107.5 LDB: Largest compute 5840 load 0.019629 is 16.5% of average load 0.119312 LDB: Average compute 0.001338 is 1.1% of average load 0.119312 LDB: TIME 15107.6 LOAD: AVG 0.119312 MAX 0.162855 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 15107.6 LOAD: AVG 0.119312 MAX 0.162855 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.695 MB LDB: TIME 15107.6 LOAD: AVG 0.119312 MAX 0.162855 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.695 MB LDB: ============== END OF LOAD BALANCING =============== 15107.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15107.6 PRESSURE: 5805000 -110.898 149.963 8.07771 149.963 -34.716 98.008 8.07779 98.0096 97.654 GPRESSURE: 5805000 -65.4825 117.251 45.3822 157.503 -6.70655 32.65 -33.2365 160.414 120.285 PRESSAVG: 5805000 13.3293 9.54305 6.22589 9.54307 -4.99123 16.4507 6.22586 16.4507 -11.3352 GPRESSAVG: 5805000 13.358 9.75494 6.63259 9.26734 -5.52998 16.6613 5.58029 16.206 -10.9747 TIMING: 5805000 CPU: 15105.8, 0.0025733/step Wall: 15105.8, 0.0025733/step, 2.99861 hours remaining, 211.613281 MB of memory in use. ENERGY: 5805000 610.3933 1788.1815 1744.7601 100.7771 -212387.6781 18306.5101 0.0000 0.0000 34463.4415 -155373.6144 298.8848 -189837.0560 -155278.7511 299.2721 -15.9865 16.0321 561530.6648 -0.9991 -1.0489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5805000 WRITING COORDINATES TO DCD FILE MD.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 -27.7899 14.6883 109.724 14.6881 34.898 141.753 109.723 141.754 62.6427 GPRESSURE: 5806000 -23.4748 59.9729 60.9405 -45.6592 113.726 153.455 77.8794 126.573 89.4475 PRESSAVG: 5806000 -10.1494 -4.15701 3.89493 -4.15703 -9.93467 -37.2132 3.89496 -37.2132 21.5875 GPRESSAVG: 5806000 -10.1681 -4.18945 3.56475 -3.98872 -9.78906 -36.994 3.81447 -37.5075 21.4681 TIMING: 5806000 CPU: 15108.4, 0.00260374/step Wall: 15108.4, 0.00260374/step, 3.03336 hours remaining, 211.816406 MB of memory in use. ENERGY: 5806000 597.7708 1759.3292 1768.4621 116.1980 -212320.7207 18412.7915 0.0000 0.0000 34586.0660 -155080.1031 299.9483 -189666.1691 -154991.4530 300.4045 23.2503 59.8997 563421.1409 0.5011 0.5037 PRESSURE: 5807000 -399.429 -109.197 41.744 -109.197 -9.93061 -82.5732 41.7439 -82.5738 -91.3812 GPRESSURE: 5807000 -339.957 -61.9313 34.0559 -76.3019 24.5254 -133.882 59.2378 -95.8959 -82.8831 PRESSAVG: 5807000 -17.1846 -11.2859 7.30168 -11.2859 26.6441 2.91856 7.30168 2.9186 -6.44526 GPRESSAVG: 5807000 -17.2801 -11.0284 7.5654 -11.2184 26.7493 2.81009 7.40869 2.79249 -6.39583 TIMING: 5807000 CPU: 15111, 0.00256139/step Wall: 15111, 0.00256139/step, 2.98331 hours remaining, 211.816406 MB of memory in use. ENERGY: 5807000 610.2990 1796.6822 1728.0528 107.2202 -212317.9212 18055.8602 0.0000 0.0000 34580.1357 -155439.6711 299.8969 -190019.8068 -155342.2883 299.3461 -166.9137 -132.7715 563599.6687 1.0047 1.0244 PRESSURE: 5808000 -2.60233 26.0835 -93.2127 26.0843 98.711 -27.9761 -93.2137 -27.9773 -141.423 GPRESSURE: 5808000 39.6517 27.6687 -59.2339 30.8955 130.614 -49.1798 -89.69 -4.68408 -108.675 PRESSAVG: 5808000 29.15 11.4751 4.37993 11.4751 -23.473 25.3315 4.37989 25.3315 13.8461 GPRESSAVG: 5808000 29.1867 10.9705 4.41937 11.2566 -23.7755 25.4624 4.1619 25.495 13.9538 TIMING: 5808000 CPU: 15113.6, 0.00256343/step Wall: 15113.6, 0.00256343/step, 2.98497 hours remaining, 211.816406 MB of memory in use. ENERGY: 5808000 595.3798 1795.7599 1764.7576 84.1432 -212645.1976 18326.0092 0.0000 0.0000 34712.9435 -155366.2044 301.0486 -190079.1479 -155269.4444 299.0865 -15.1048 20.5304 562458.0199 6.5077 6.4550 LDB: ============= START OF LOAD BALANCING ============== 15117.6 LDB: ============== END OF LOAD BALANCING =============== 15117.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15117.6 LDB: ============= START OF LOAD BALANCING ============== 15117.9 LDB: Largest compute 5840 load 0.020093 is 16.9% of average load 0.119150 LDB: Average compute 0.001332 is 1.1% of average load 0.119150 LDB: TIME 15117.9 LOAD: AVG 0.11915 MAX 0.165351 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.059 MB LDB: TIME 15117.9 LOAD: AVG 0.11915 MAX 0.165351 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.262 MB LDB: TIME 15117.9 LOAD: AVG 0.11915 MAX 0.165351 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.262 MB LDB: ============== END OF LOAD BALANCING =============== 15117.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15117.9 PRESSURE: 5809000 169.739 13.405 19.9381 13.4049 265.985 50.1385 19.9393 50.1379 51.7104 GPRESSURE: 5809000 182.759 -73.874 -60.5687 -0.654035 278.183 101.512 113.919 -40.369 138.883 PRESSAVG: 5809000 -10.116 -13.3656 11.1613 -13.3656 -4.46804 11.4191 11.1614 11.4192 -11.2527 GPRESSAVG: 5809000 -10.1711 -12.9546 11.1671 -13.1151 -4.57075 11.4745 11.5365 11.6131 -11.0731 TIMING: 5809000 CPU: 15116.1, 0.00257925/step Wall: 15116.1, 0.00257925/step, 3.00267 hours remaining, 211.609375 MB of memory in use. ENERGY: 5809000 618.8955 1759.6095 1736.3583 101.8112 -212284.9260 18438.0990 0.0000 0.0000 34333.8542 -155296.2982 297.7610 -189630.1524 -155207.6937 298.9885 162.4782 199.9420 560050.1580 -8.6122 -8.6050 PRESSURE: 5810000 -221.919 112.679 -44.9311 112.679 209.755 -110.996 -44.9307 -110.995 127.774 GPRESSURE: 5810000 -164.314 162.573 -95.6487 63.9146 229.233 -67.7726 -2.89823 -148.228 144.937 PRESSAVG: 5810000 -42.62 -4.85681 34.4529 -4.85681 22.4909 -6.23929 34.4529 -6.23923 15.0427 GPRESSAVG: 5810000 -42.2925 -4.81758 34.2774 -4.88019 22.5043 -5.75777 34.3595 -6.51648 14.9251 TIMING: 5810000 CPU: 15118.7, 0.00257087/step Wall: 15118.7, 0.00257087/step, 2.99221 hours remaining, 211.679688 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: 5810000 620.4889 1839.5615 1735.5066 97.6389 -212285.1726 18480.2838 0.0000 0.0000 34532.4454 -154979.2476 299.4833 -189511.6930 -154890.1831 300.2334 38.5367 69.9519 562459.2123 -1.6955 -1.6210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5810000 WRITING COORDINATES TO DCD FILE MD.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 143.112 -132.078 -55.0808 -132.078 420.675 26.7094 -55.081 26.7107 108.447 GPRESSURE: 5811000 196.849 -169.725 -82.0539 -45.6835 475.532 -18.085 -14.8941 -25.4791 92.3461 PRESSAVG: 5811000 7.22388 10.137 -19.815 10.137 -13.2647 -10.677 -19.815 -10.677 12.3349 GPRESSAVG: 5811000 7.14703 9.99538 -19.823 10.6069 -13.1379 -10.8668 -19.37 -10.5519 12.0117 TIMING: 5811000 CPU: 15121.3, 0.00258694/step Wall: 15121.3, 0.00258694/step, 3.01019 hours remaining, 211.679688 MB of memory in use. ENERGY: 5811000 577.2603 1743.4857 1707.5176 100.4018 -212470.2966 18395.3120 0.0000 0.0000 34633.3629 -155312.9564 300.3585 -189946.3193 -155215.3728 299.7705 224.0779 254.9092 560349.5402 2.0981 2.0069 PRESSURE: 5812000 -158.624 84.483 23.5348 84.4827 -7.79429 -51.8878 23.5343 -51.8882 -108.166 GPRESSURE: 5812000 -171.613 117.193 -26.9264 68.8089 42.913 23.9088 45.8749 -51.9403 -64.23 PRESSAVG: 5812000 36.3335 0.407202 -12.7902 0.407172 -51.6241 15.205 -12.7902 15.205 11.951 GPRESSAVG: 5812000 36.0494 0.559318 -12.7209 0.0549854 -51.7999 14.8891 -13.4636 15.1779 12.3288 TIMING: 5812000 CPU: 15123.9, 0.00255915/step Wall: 15123.9, 0.00255915/step, 2.97715 hours remaining, 211.679688 MB of memory in use. ENERGY: 5812000 603.8471 1803.7886 1768.7303 99.7966 -212102.3992 18051.9624 0.0000 0.0000 34575.5303 -155198.7440 299.8569 -189774.2743 -155103.2830 299.7739 -91.5281 -64.3102 561675.2782 -1.1132 -1.1405 LDB: ============= START OF LOAD BALANCING ============== 15127.9 LDB: ============== END OF LOAD BALANCING =============== 15127.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15127.9 LDB: ============= START OF LOAD BALANCING ============== 15128.1 LDB: Largest compute 5840 load 0.021847 is 18.3% of average load 0.119278 LDB: Average compute 0.001338 is 1.1% of average load 0.119278 LDB: TIME 15128.2 LOAD: AVG 0.119278 MAX 0.165587 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.801 MB LDB: TIME 15128.2 LOAD: AVG 0.119278 MAX 0.165587 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.004 MB LDB: TIME 15128.2 LOAD: AVG 0.119278 MAX 0.165587 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15128.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15128.2 PRESSURE: 5813000 81.5758 -109.806 -25.6637 -109.806 121.213 -33.0872 -25.6638 -33.0869 208.305 GPRESSURE: 5813000 151.715 -100.105 -64.1226 -153.562 150.494 -157.614 -18.9848 -0.669639 203.379 PRESSAVG: 5813000 13.6131 -0.918249 -5.97161 -0.918195 9.43563 5.10328 -5.97162 5.10329 -12.2254 GPRESSAVG: 5813000 13.9424 -0.90794 -5.68324 -1.04603 9.33785 5.18893 -5.961 5.27732 -12.2333 TIMING: 5813000 CPU: 15126.4, 0.00257282/step Wall: 15126.4, 0.00257282/step, 2.99233 hours remaining, 210.074219 MB of memory in use. ENERGY: 5813000 609.0942 1797.3026 1728.7154 105.6404 -212600.2460 18377.1264 0.0000 0.0000 34680.8347 -155301.5323 300.7702 -189982.3670 -155212.9224 299.1119 137.0314 168.5292 561016.5312 3.6078 3.6823 PRESSURE: 5814000 104.142 -55.9777 53.4801 -55.9777 -192.661 57.9802 53.4797 57.9786 -48.5949 GPRESSURE: 5814000 150.319 -51.08 13.1044 -71.9706 -124.8 28.0226 74.7406 98.6734 -71.8313 PRESSAVG: 5814000 1.61836 -8.94842 -5.49914 -8.94842 -34.2613 18.1106 -5.49914 18.1106 24.8155 GPRESSAVG: 5814000 1.33624 -9.33619 -5.50666 -9.00583 -34.2883 18.4348 -5.23911 17.7831 24.7527 TIMING: 5814000 CPU: 15129, 0.00255921/step Wall: 15129, 0.00255921/step, 2.97579 hours remaining, 210.074219 MB of memory in use. ENERGY: 5814000 591.5471 1833.1933 1723.1016 110.1064 -212402.8972 18122.4808 0.0000 0.0000 34490.1834 -155532.2845 299.1168 -190022.4679 -155444.1901 298.1251 -45.7049 -15.4376 562493.9997 -2.6091 -2.7331 PRESSURE: 5815000 -174.936 100.717 41.1669 100.717 -142.785 -51.6384 41.1661 -51.6402 -167.023 GPRESSURE: 5815000 -167.329 31.7943 64.3812 164.626 -81.8944 44.9409 40.5752 -92.0406 -152.096 PRESSAVG: 5815000 24.1448 -11.8302 7.32782 -11.8302 -1.18341 -26.6234 7.3278 -26.6235 -30.7624 GPRESSAVG: 5815000 23.8934 -12.181 7.04512 -11.4969 -1.04834 -26.6778 7.06839 -26.4205 -30.5407 TIMING: 5815000 CPU: 15131.6, 0.00256829/step Wall: 15131.6, 0.00256829/step, 2.98563 hours remaining, 210.074219 MB of memory in use. ENERGY: 5815000 632.3541 1752.5279 1749.8017 103.5641 -212318.7817 18140.7561 0.0000 0.0000 34424.1331 -155515.6447 298.5439 -189939.7778 -155419.2068 298.4264 -161.5814 -133.7731 563122.9169 -2.6003 -2.5652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5815000 WRITING COORDINATES TO DCD FILE MD.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 70.6688 -233.926 -118.361 -233.926 73.865 92.559 -118.362 92.5592 54.5034 GPRESSURE: 5816000 68.3244 -244.093 -97.2196 -253.047 170.174 56.7353 -157.86 145.847 63.9684 PRESSAVG: 5816000 -20.2194 -17.5176 28.1205 -17.5176 20.9049 3.26055 28.1205 3.26053 15.191 GPRESSAVG: 5816000 -19.8975 -17.4096 28.1063 -17.4948 20.9662 3.12786 28.0643 2.98055 14.8705 TIMING: 5816000 CPU: 15134.2, 0.00261778/step Wall: 15134.2, 0.00261778/step, 3.04244 hours remaining, 210.074219 MB of memory in use. ENERGY: 5816000 619.1545 1773.4951 1745.1500 95.5581 -212588.3295 18590.0897 0.0000 0.0000 34443.5785 -155321.3036 298.7126 -189764.8821 -155226.8628 299.4124 66.3457 100.8222 561929.1035 5.2921 5.3131 LDB: ============= START OF LOAD BALANCING ============== 15138.2 LDB: ============== END OF LOAD BALANCING =============== 15138.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15138.2 LDB: ============= START OF LOAD BALANCING ============== 15138.5 LDB: Largest compute 5840 load 0.021648 is 18.2% of average load 0.119216 LDB: Average compute 0.001337 is 1.1% of average load 0.119216 LDB: TIME 15138.5 LOAD: AVG 0.119216 MAX 0.16335 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 15138.5 LOAD: AVG 0.119216 MAX 0.16335 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 15138.5 LOAD: AVG 0.119216 MAX 0.16335 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15138.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15138.5 PRESSURE: 5817000 -18.0586 -54.0439 169.889 -54.0451 -193.109 -54.5203 169.891 -54.5178 -163.176 GPRESSURE: 5817000 -4.94973 -31.6005 218.792 -102.099 -178.249 87.4084 165.757 -127.981 -86.7474 PRESSAVG: 5817000 11.031 13.7284 13.0639 13.7284 4.99433 10.076 13.0639 10.076 -0.880836 GPRESSAVG: 5817000 10.9897 13.7396 12.9525 13.717 5.10712 10.078 13.3037 10.2636 -0.926102 TIMING: 5817000 CPU: 15136.8, 0.00258118/step Wall: 15136.8, 0.00258118/step, 2.99919 hours remaining, 212.179688 MB of memory in use. ENERGY: 5817000 614.2699 1780.4065 1758.4212 97.2935 -212123.0762 18235.7356 0.0000 0.0000 34583.7431 -155053.2065 299.9282 -189636.9496 -154953.3764 300.1897 -124.7811 -89.9820 562592.1427 5.0482 5.0569 PRESSURE: 5818000 317.723 -58.5212 -39.5567 -58.5214 243.339 -68.0283 -39.5577 -68.0281 -12.7878 GPRESSURE: 5818000 355.953 5.4271 13.4682 -121.927 251.459 -36.293 -11.3845 -5.74264 51.0357 PRESSAVG: 5818000 22.1196 7.41795 50.4831 7.41797 -16.2378 -10.3502 50.4832 -10.3502 10.9768 GPRESSAVG: 5818000 22.0024 7.47846 50.8813 7.19101 -16.4792 -10.9375 50.5038 -10.4391 11.1983 TIMING: 5818000 CPU: 15139.3, 0.0025607/step Wall: 15139.3, 0.0025607/step, 2.97469 hours remaining, 212.378906 MB of memory in use. ENERGY: 5818000 595.4384 1748.3353 1756.9880 99.3708 -212615.8783 18744.7911 0.0000 0.0000 34438.6620 -155232.2927 298.6699 -189670.9547 -155140.4576 300.0388 182.7579 219.4827 562495.1819 5.6195 5.5738 PRESSURE: 5819000 -166.518 -114.933 -12.1302 -114.934 2.49425 -27.3314 -12.1303 -27.332 -39.1935 GPRESSURE: 5819000 -117.033 -155.398 -2.03707 -71.357 18.1132 15.6164 -6.49726 -45.6508 -7.99106 PRESSAVG: 5819000 25.754 -23.0088 25.9305 -23.0088 -22.565 -20.0339 25.9305 -20.0339 -19.1613 GPRESSAVG: 5819000 25.8828 -23.0054 25.5136 -22.9619 -22.7015 -19.5379 25.8909 -19.904 -19.3602 TIMING: 5819000 CPU: 15141.9, 0.00256846/step Wall: 15141.9, 0.00256846/step, 2.98298 hours remaining, 212.378906 MB of memory in use. ENERGY: 5819000 598.6456 1808.4429 1717.0589 101.2751 -212748.5250 18248.0829 0.0000 0.0000 34601.0331 -155673.9866 300.0781 -190275.0197 -155570.5941 299.1771 -67.7392 -35.6370 561561.0281 -5.3241 -5.3929 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 5820000 88.2283 69.8578 47.9964 69.8579 61.4994 -68.7162 47.9956 -68.716 -69.1942 GPRESSURE: 5820000 76.8318 31.8822 70.8515 122.493 190.474 -18.8149 55.3606 -42.0516 -99.7083 PRESSAVG: 5820000 -5.8062 4.136 39.6907 4.13597 13.2357 -6.44688 39.6907 -6.44692 9.20971 GPRESSAVG: 5820000 -5.92635 4.27507 40.3903 4.24524 13.6488 -6.25595 39.2893 -6.73955 9.17481 TIMING: 5820000 CPU: 15144.5, 0.00262382/step Wall: 15144.5, 0.00262382/step, 3.04654 hours remaining, 212.503906 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: 5820000 592.3659 1780.1309 1742.7583 107.4933 -212601.9844 18272.0221 0.0000 0.0000 34362.9612 -155744.2528 298.0134 -190107.2140 -155649.1908 298.6747 26.8445 55.8658 561057.0288 5.5464 5.6324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5820000 LDB: ============= START OF LOAD BALANCING ============== 15148.5 LDB: ============== END OF LOAD BALANCING =============== 15148.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15148.5 LDB: ============= START OF LOAD BALANCING ============== 15148.8 LDB: Largest compute 5840 load 0.020723 is 17.4% of average load 0.119220 LDB: Average compute 0.001335 is 1.1% of average load 0.119220 LDB: TIME 15148.8 LOAD: AVG 0.11922 MAX 0.164812 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.16 MB LDB: TIME 15148.8 LOAD: AVG 0.11922 MAX 0.164812 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.16 MB LDB: TIME 15148.8 LOAD: AVG 0.11922 MAX 0.164812 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15148.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15148.8 PRESSURE: 5821000 -65.0074 7.54588 -34.2073 7.54559 -138.867 46.7604 -34.2082 46.7608 -141.606 GPRESSURE: 5821000 -55.0127 -8.48699 -6.57903 -9.44803 -96.5425 -11.7597 -0.700916 70.123 -82.2792 PRESSAVG: 5821000 -32.6637 12.9025 10.3513 12.9025 11.3702 20.402 10.3513 20.402 37.6272 GPRESSAVG: 5821000 -32.7506 12.4858 9.66029 13.0938 11.3037 20.2506 10.7576 20.7126 38.1161 TIMING: 5821000 CPU: 15147.1, 0.00258259/step Wall: 15147.1, 0.00258259/step, 2.99795 hours remaining, 212.183594 MB of memory in use. ENERGY: 5821000 585.8904 1783.4216 1741.0073 100.2354 -212389.9380 18220.9065 0.0000 0.0000 34332.1934 -155626.2833 297.7466 -189958.4767 -155528.1868 298.5772 -115.1599 -77.9448 561971.3418 5.4445 5.5564 PRESSURE: 5822000 -148.188 41.6739 195.295 41.6734 -90.4308 156.344 195.295 156.344 144.985 GPRESSURE: 5822000 -70.4583 17.7668 216.522 87.5877 -57.4798 122.305 238.223 97.0126 119.955 PRESSAVG: 5822000 17.1089 -8.63879 -5.73267 -8.63879 -20.7918 -4.51652 -5.73264 -4.51654 17.7279 GPRESSAVG: 5822000 17.4701 -8.38598 -5.77202 -8.4235 -20.8714 -3.9473 -6.02193 -4.86274 17.3743 TIMING: 5822000 CPU: 15149.7, 0.00256502/step Wall: 15149.7, 0.00256502/step, 2.97685 hours remaining, 212.382812 MB of memory in use. ENERGY: 5822000 613.9463 1744.5785 1765.1204 126.1810 -212604.5594 18313.8671 0.0000 0.0000 34280.9143 -155759.9517 297.3019 -190040.8660 -155663.5827 299.0824 -31.2112 -2.6609 561603.3523 4.6817 4.6577 PRESSURE: 5823000 23.1697 -143.606 -62.9642 -143.606 115.857 -111.897 -62.9639 -111.897 7.14522 GPRESSURE: 5823000 88.5528 -183.832 -51.2961 -100.977 155.714 -213.395 -134.734 -83.971 3.00667 PRESSAVG: 5823000 -5.22252 -25.0522 -6.516 -25.0522 -28.6209 4.08578 -6.51599 4.08576 53.952 GPRESSAVG: 5823000 -5.16929 -24.9525 -6.08706 -25.342 -28.6367 3.26798 -6.77382 4.23053 53.8562 TIMING: 5823000 CPU: 15152.2, 0.00256677/step Wall: 15152.2, 0.00256677/step, 2.97816 hours remaining, 212.382812 MB of memory in use. ENERGY: 5823000 604.8262 1776.3507 1739.4114 102.1983 -212394.9752 18393.2831 0.0000 0.0000 34536.7124 -155242.1932 299.5203 -189778.9055 -155152.6476 299.2206 48.7241 82.4245 560892.4579 6.7028 6.6834 PRESSURE: 5824000 311.309 -13.3031 -125.891 -13.3026 422.484 -103.905 -125.891 -103.904 297.868 GPRESSURE: 5824000 330.331 47.3891 -25.1978 -78.0679 474.187 -143.419 -124.394 -11.26 335.947 PRESSAVG: 5824000 -9.48166 -2.75681 -1.85428 -2.75676 -6.48678 -0.231286 -1.85427 -0.231328 -1.63787 GPRESSAVG: 5824000 -9.5699 -3.11358 -2.4139 -2.66467 -6.26628 -0.450735 -1.69279 -0.110386 -1.76168 TIMING: 5824000 CPU: 15154.8, 0.00256669/step Wall: 15154.8, 0.00256669/step, 2.97736 hours remaining, 212.382812 MB of memory in use. ENERGY: 5824000 590.5963 1801.3788 1727.4962 88.6381 -212933.8499 18742.8114 0.0000 0.0000 34669.5932 -155313.3359 300.6727 -189982.9291 -155221.6206 298.7941 343.8868 380.1549 560445.6477 -5.8688 -5.8660 LDB: ============= START OF LOAD BALANCING ============== 15158.8 LDB: ============== END OF LOAD BALANCING =============== 15158.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15158.8 LDB: ============= START OF LOAD BALANCING ============== 15159.1 LDB: Largest compute 5799 load 0.020137 is 16.9% of average load 0.119288 LDB: Average compute 0.001336 is 1.1% of average load 0.119288 LDB: TIME 15159.1 LOAD: AVG 0.119288 MAX 0.162261 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.73 MB LDB: TIME 15159.1 LOAD: AVG 0.119288 MAX 0.162261 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: TIME 15159.1 LOAD: AVG 0.119288 MAX 0.162261 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: ============== END OF LOAD BALANCING =============== 15159.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15159.1 WRITING COORDINATES TO DCD FILE MD.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: 5825000 190.055 204.979 -99.7361 204.979 183.798 -2.94066 -99.7359 -2.94153 261.597 GPRESSURE: 5825000 178.53 203.722 -112.177 158.225 254.518 34.8588 -64.7025 -26.7604 294.435 PRESSAVG: 5825000 -8.57813 -8.65992 -11.0985 -8.6599 -21.3084 6.78706 -11.0985 6.78707 28.0441 GPRESSAVG: 5825000 -8.5603 -8.4026 -10.7969 -8.68266 -21.3082 7.16335 -10.9278 6.85539 28.0284 TIMING: 5825000 CPU: 15157.4, 0.00259416/step Wall: 15157.4, 0.00259416/step, 3.0085 hours remaining, 209.675781 MB of memory in use. ENERGY: 5825000 614.4641 1777.1902 1717.8505 89.0971 -212576.8577 18509.8648 0.0000 0.0000 34514.9078 -155353.4833 299.3312 -189868.3911 -155261.8649 299.2999 211.8164 242.4945 559635.3580 -0.6141 -0.6134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5825000 PRESSURE: 5826000 -121.562 94.4024 286.12 94.4019 -85.8388 -113.272 286.119 -113.274 -0.872544 GPRESSURE: 5826000 -114.553 152.426 247.272 72.19 14.0109 -105.693 264.615 6.93079 -9.25552 PRESSAVG: 5826000 -19.2963 -3.81493 21.6464 -3.81495 1.65373 -25.778 21.6464 -25.778 10.5902 GPRESSAVG: 5826000 -19.5231 -3.34514 21.8491 -4.11074 1.90546 -25.8682 21.4653 -25.3639 10.6533 TIMING: 5826000 CPU: 15159.9, 0.00256487/step Wall: 15159.9, 0.00256487/step, 2.97382 hours remaining, 209.675781 MB of memory in use. ENERGY: 5826000 568.7731 1834.0851 1695.4452 112.8579 -211948.0630 17967.1975 0.0000 0.0000 34610.9942 -155158.7099 300.1645 -189769.7041 -155064.7560 299.7391 -69.4246 -36.5992 560802.8902 -2.3508 -2.3215 PRESSURE: 5827000 -33.2579 -100.021 -38.968 -100.022 64.7031 45.2853 -38.9683 45.2852 -44.795 GPRESSURE: 5827000 2.38413 -37.3186 -109.242 -187.528 56.2146 90.0728 11.5068 11.6217 22.9459 PRESSAVG: 5827000 11.3056 8.36889 3.68117 8.36891 -34.2128 15.8349 3.6812 15.8349 23.3669 GPRESSAVG: 5827000 10.833 7.92726 3.47762 8.79316 -34.3603 15.655 3.7757 15.013 23.7865 TIMING: 5827000 CPU: 15162.5, 0.00256154/step Wall: 15162.5, 0.00256154/step, 2.96925 hours remaining, 209.675781 MB of memory in use. ENERGY: 5827000 596.9712 1815.2144 1731.4668 96.9233 -212285.7161 18371.4197 0.0000 0.0000 34567.4941 -155106.2264 299.7872 -189673.7205 -155015.2987 299.7714 -4.4499 27.1815 562589.0617 0.1532 0.0864 PRESSURE: 5828000 209.99 34.4507 32.7974 34.4514 93.1099 78.3799 32.7989 78.3794 -118.046 GPRESSURE: 5828000 174.069 13.0019 10.3389 94.5424 176.429 -2.78331 128.196 115.413 -70.7291 PRESSAVG: 5828000 -29.0488 4.9853 9.09562 4.98533 42.7383 1.05663 9.09559 1.05668 -9.88284 GPRESSAVG: 5828000 -28.9229 5.24002 8.91251 5.02463 42.9663 1.42831 9.19545 1.39876 -9.86864 TIMING: 5828000 CPU: 15165.1, 0.00257177/step Wall: 15165.1, 0.00257177/step, 2.9804 hours remaining, 209.675781 MB of memory in use. ENERGY: 5828000 592.4940 1773.5489 1738.5436 108.2846 -212933.7298 18421.1456 0.0000 0.0000 34848.5736 -155451.1396 302.2249 -190299.7132 -155365.2586 299.0849 61.6848 93.2561 560451.0230 1.2689 1.3916 LDB: ============= START OF LOAD BALANCING ============== 15169.1 LDB: ============== END OF LOAD BALANCING =============== 15169.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15169.1 LDB: ============= START OF LOAD BALANCING ============== 15169.4 LDB: Largest compute 5799 load 0.020998 is 17.6% of average load 0.119276 LDB: Average compute 0.001336 is 1.1% of average load 0.119276 LDB: TIME 15169.4 LOAD: AVG 0.119276 MAX 0.16368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.473 MB LDB: TIME 15169.4 LOAD: AVG 0.119276 MAX 0.16368 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 15169.4 LOAD: AVG 0.119276 MAX 0.16368 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: ============== END OF LOAD BALANCING =============== 15169.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15169.4 PRESSURE: 5829000 -61.09 13.1691 51.0044 13.1695 0.798067 2.88322 51.0057 2.88423 -41.3447 GPRESSURE: 5829000 -58.2566 102.542 100.031 -66.0139 39.6747 -65.8514 -31.1072 -60.6636 10.2567 PRESSAVG: 5829000 17.6188 25.9203 16.241 25.9203 6.88792 15.5161 16.241 15.5161 -7.28403 GPRESSAVG: 5829000 17.7993 25.8467 16.4248 26.0581 6.5144 15.3476 15.9234 15.4538 -7.11533 TIMING: 5829000 CPU: 15167.7, 0.00258121/step Wall: 15167.7, 0.00258121/step, 2.99062 hours remaining, 210.585938 MB of memory in use. ENERGY: 5829000 576.3190 1764.1248 1717.9636 107.8636 -212464.4817 18122.8231 0.0000 0.0000 34517.1464 -155658.2412 299.3506 -190175.3876 -155563.4142 298.6100 -33.8789 -2.7751 561567.3236 5.7409 5.7328 PRESSURE: 5830000 10.8208 23.9639 -91.495 23.9636 154.946 -13.2038 -91.4952 -13.2042 148.416 GPRESSURE: 5830000 69.3933 16.1881 -87.0214 26.1867 159.619 25.2616 -78.0604 -75.5929 189.54 PRESSAVG: 5830000 35.1455 -16.2451 36.1574 -16.2451 -24.0214 -6.41313 36.1574 -6.41309 -11.2726 GPRESSAVG: 5830000 35.1264 -16.7114 36.6615 -16.1605 -23.8846 -6.4772 36.3529 -6.42904 -11.3866 TIMING: 5830000 CPU: 15170.2, 0.00256683/step Wall: 15170.2, 0.00256683/step, 2.97324 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: 5830000 578.0726 1816.0437 1696.1069 101.2863 -212616.0084 18362.7959 0.0000 0.0000 34565.1220 -155496.5811 299.7667 -190061.7031 -155403.1955 298.3391 104.7277 139.5174 560829.7449 -0.0495 -0.0483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5830000 WRITING COORDINATES TO DCD FILE MD.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: 5831000 113.708 -78.9588 67.3287 -78.9586 -1.4389 -119.948 67.3291 -119.949 -34.4086 GPRESSURE: 5831000 189.925 -66.8428 90.5038 -25.4953 -4.54816 -117.118 19.4463 -149.271 -19.3482 PRESSAVG: 5831000 15.6544 3.89294 0.214226 3.89297 -1.43767 19.6893 0.2142 19.6894 -20.1122 GPRESSAVG: 5831000 15.5082 4.12631 -0.380617 4.00689 -1.35661 19.5754 0.430952 19.6508 -20.1036 TIMING: 5831000 CPU: 15172.9, 0.00262397/step Wall: 15172.9, 0.00262397/step, 3.03871 hours remaining, 210.585938 MB of memory in use. ENERGY: 5831000 634.2895 1770.6633 1731.8013 85.4633 -212250.2368 18354.1792 0.0000 0.0000 34274.8985 -155398.9416 297.2497 -189673.8401 -155292.5139 299.0986 25.9536 55.3429 563927.6434 -1.9652 -1.9840 PRESSURE: 5832000 -128.366 -60.0157 -33.9668 -60.0154 -35.7256 24.3092 -33.9671 24.3095 -123.792 GPRESSURE: 5832000 -63.2483 -64.8799 -52.4462 -78.9734 -34.3262 -87.3609 1.66578 120.864 -106.475 PRESSAVG: 5832000 4.52303 3.66366 10.0557 3.66365 36.7204 -7.84242 10.0557 -7.84238 -19.5877 GPRESSAVG: 5832000 4.62921 3.80995 10.0441 3.16295 36.4918 -8.23448 10.2556 -7.3393 -19.5649 TIMING: 5832000 CPU: 15175.4, 0.00256891/step Wall: 15175.4, 0.00256891/step, 2.97423 hours remaining, 210.585938 MB of memory in use. ENERGY: 5832000 592.6823 1764.3081 1716.1058 112.0880 -212200.3012 18309.0777 0.0000 0.0000 34507.8777 -155198.1615 299.2702 -189706.0392 -155105.8413 299.2818 -95.9612 -68.0165 563647.2664 7.2186 7.1854 LDB: ============= START OF LOAD BALANCING ============== 15179.5 LDB: ============== END OF LOAD BALANCING =============== 15179.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15179.5 LDB: ============= START OF LOAD BALANCING ============== 15179.7 LDB: Largest compute 5799 load 0.020045 is 16.8% of average load 0.119202 LDB: Average compute 0.001334 is 1.1% of average load 0.119202 LDB: TIME 15179.7 LOAD: AVG 0.119202 MAX 0.167492 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 15179.7 LOAD: AVG 0.119202 MAX 0.167492 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.07 MB LDB: TIME 15179.7 LOAD: AVG 0.119202 MAX 0.167492 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15179.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15179.7 PRESSURE: 5833000 87.9635 -155.043 -85.7848 -155.044 358.251 143.258 -85.7842 143.258 79.3729 GPRESSURE: 5833000 121.481 -149.206 -42.2515 -215.87 393.046 46.6086 -135.009 76.3588 105.356 PRESSAVG: 5833000 5.54279 -16.5097 14.8112 -16.5097 4.68923 7.93181 14.8111 7.93183 -21.1152 GPRESSAVG: 5833000 5.61561 -16.4694 14.8712 -16.6847 4.74873 8.37145 14.5435 7.50399 -21.1178 TIMING: 5833000 CPU: 15178, 0.00258521/step Wall: 15178, 0.00258521/step, 2.99238 hours remaining, 212.453125 MB of memory in use. ENERGY: 5833000 571.8100 1794.4559 1717.5157 102.7061 -212628.8597 18603.2759 0.0000 0.0000 34470.6263 -155368.4699 298.9471 -189839.0962 -155264.9151 299.1002 175.1957 206.6273 562081.6993 -3.6277 -3.5845 PRESSURE: 5834000 -144.956 -104.013 95.1561 -104.013 59.9978 -5.16899 95.1574 -5.16824 216.413 GPRESSURE: 5834000 -107.487 -59.6663 -2.609 -107.006 94.1 -41.0038 72.6549 75.5217 242.424 PRESSAVG: 5834000 2.98508 -11.6046 26.06 -11.6046 -6.12612 -7.82647 26.06 -7.8265 -3.4128 GPRESSAVG: 5834000 2.90758 -11.8293 26.1087 -11.1797 -6.11226 -8.25318 26.4026 -7.18416 -3.32346 TIMING: 5834000 CPU: 15180.6, 0.00257084/step Wall: 15180.6, 0.00257084/step, 2.97503 hours remaining, 212.453125 MB of memory in use. ENERGY: 5834000 585.6916 1743.3669 1735.6595 108.0371 -212238.2408 18310.9532 0.0000 0.0000 34394.0377 -155360.4949 298.2829 -189754.5326 -155265.4159 298.5807 43.8184 76.3459 562835.0041 -2.1846 -2.1760 PRESSURE: 5835000 105.388 83.8775 -76.8328 83.8783 522.28 57.2422 -76.833 57.2423 74.3618 GPRESSURE: 5835000 130.707 47.2496 -79.3906 97.1943 469.56 22.5533 -116.497 116.187 201.914 PRESSAVG: 5835000 -3.84646 -8.94304 -25.1847 -8.94301 -6.27725 15.7521 -25.1847 15.7521 -5.54377 GPRESSAVG: 5835000 -4.22756 -9.1513 -25.2895 -8.63847 -6.32636 16.471 -25.5979 15.0692 -5.10537 TIMING: 5835000 CPU: 15183.2, 0.00257582/step Wall: 15183.2, 0.00257582/step, 2.98009 hours remaining, 212.453125 MB of memory in use. ENERGY: 5835000 593.7615 1734.4314 1743.2597 112.9848 -212791.8881 18744.9599 0.0000 0.0000 34417.1238 -155445.3670 298.4831 -189862.4909 -155346.7424 299.3118 234.0102 267.3938 561463.1634 -5.2225 -5.2198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5835000 WRITING COORDINATES TO DCD FILE MD.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 -181.538 100.559 5.80459 100.559 98.5363 66.3307 5.8059 66.3321 -78.2759 GPRESSURE: 5836000 -184.737 53.4093 -33.0402 59.8706 105.986 75.1658 18.6558 100.145 7.24118 PRESSAVG: 5836000 14.8645 -2.18742 14.8439 -2.18741 10.9721 -13.3068 14.8439 -13.3068 -7.34611 GPRESSAVG: 5836000 15.1799 -1.62172 14.8388 -2.64323 11.022 -13.8952 15.2956 -13.1648 -7.84633 TIMING: 5836000 CPU: 15185.7, 0.00259543/step Wall: 15185.7, 0.00259543/step, 3.00205 hours remaining, 212.578125 MB of memory in use. ENERGY: 5836000 625.2922 1835.0018 1712.7702 111.7561 -211940.0653 18115.7892 0.0000 0.0000 34489.1602 -155050.2956 299.1079 -189539.4558 -154960.0127 299.7463 -53.7592 -23.8367 562400.1397 6.1635 6.1185 LDB: ============= START OF LOAD BALANCING ============== 15189.8 LDB: ============== END OF LOAD BALANCING =============== 15189.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15189.8 LDB: ============= START OF LOAD BALANCING ============== 15190 LDB: Largest compute 5799 load 0.020363 is 17.1% of average load 0.119227 LDB: Average compute 0.001337 is 1.1% of average load 0.119227 LDB: TIME 15190 LOAD: AVG 0.119227 MAX 0.165669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 15190 LOAD: AVG 0.119227 MAX 0.165669 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: TIME 15190 LOAD: AVG 0.119227 MAX 0.165669 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15190 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15190.1 PRESSURE: 5837000 -170.201 -108.997 23.6377 -108.998 -412.702 20.0101 23.6384 20.011 -287.187 GPRESSURE: 5837000 -125.514 -156.172 26.2395 -90.6385 -365.871 55.6339 -11.0346 38.7173 -286.124 PRESSAVG: 5837000 18.8777 -11.8022 0.582068 -11.8022 8.71571 -12.7764 0.582052 -12.7764 -11.3535 GPRESSAVG: 5837000 18.7759 -11.8407 0.912337 -11.5987 8.92531 -12.5205 0.933703 -12.4611 -11.4093 TIMING: 5837000 CPU: 15188.3, 0.00258187/step Wall: 15188.3, 0.00258187/step, 2.98565 hours remaining, 211.554688 MB of memory in use. ENERGY: 5837000 626.5161 1811.7733 1732.8847 104.6098 -212178.7063 18033.2854 0.0000 0.0000 34500.3092 -155369.3277 299.2046 -189869.6369 -155270.0846 299.8204 -290.0298 -259.1695 565260.7413 5.4133 5.4307 PRESSURE: 5838000 125.517 30.4511 -4.6594 30.4504 -9.69756 -141.151 -4.66036 -141.151 -11.7053 GPRESSURE: 5838000 200.405 34.2282 11.8469 -9.37506 9.82896 -105.939 11.2306 -252.714 6.86217 PRESSAVG: 5838000 56.1474 -10.129 20.6145 -10.129 -13.7435 2.68228 20.6145 2.6823 -25.3758 GPRESSAVG: 5838000 56.0754 -10.7108 20.6363 -9.38669 -13.5497 3.44975 20.3653 2.36717 -25.4572 TIMING: 5838000 CPU: 15190.9, 0.00256688/step Wall: 15190.9, 0.00256688/step, 2.9676 hours remaining, 211.554688 MB of memory in use. ENERGY: 5838000 607.3465 1795.2907 1718.2660 94.8162 -212777.7497 18499.4958 0.0000 0.0000 34525.0152 -155537.5192 299.4188 -190062.5344 -155444.2235 299.4523 34.7048 72.3653 561982.0439 5.6760 5.6895 PRESSURE: 5839000 -200.385 -4.34879 24.5862 -4.35001 109.251 187.07 24.586 187.07 33.676 GPRESSURE: 5839000 -157.341 35.6904 17.1668 -39.9488 172.447 157.252 44.6883 157.187 27.1554 PRESSAVG: 5839000 1.73671 3.82909 13.4047 3.82912 6.13387 0.625597 13.4046 0.625625 -7.54637 GPRESSAVG: 5839000 1.83797 4.33929 13.7025 3.18203 6.05489 0.0951544 13.2773 0.677705 -7.79032 TIMING: 5839000 CPU: 15193.5, 0.00257456/step Wall: 15193.5, 0.00257456/step, 2.97576 hours remaining, 211.554688 MB of memory in use. ENERGY: 5839000 604.2862 1754.5057 1716.7824 110.6507 -212085.6360 18076.6802 0.0000 0.0000 34787.5969 -155035.1339 301.6961 -189822.7308 -154942.6126 299.6429 -19.1526 14.0871 562039.8810 0.1081 0.0342 PRESSURE: 5840000 -122.355 76.2275 93.0765 76.2277 17.8152 13.3717 93.0768 13.3722 7.28727 GPRESSURE: 5840000 -66.8296 72.7962 173.823 22.6578 3.30977 46.1678 56.8742 -55.3 58.2035 PRESSAVG: 5840000 7.08869 -4.15464 6.32263 -4.15466 23.2231 1.08572 6.32262 1.08578 -13.4453 GPRESSAVG: 5840000 6.77596 -4.44012 6.24532 -3.94707 23.1934 1.16271 6.36536 1.19551 -13.0761 TIMING: 5840000 CPU: 15196, 0.00257184/step Wall: 15196, 0.00257184/step, 2.97191 hours remaining, 211.554688 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: 5840000 608.1567 1814.5990 1712.4485 94.3973 -212256.4352 18183.0869 0.0000 0.0000 34512.1243 -155331.6224 299.3070 -189843.7467 -155243.0235 299.8422 -32.4176 -1.7721 560802.9146 5.6222 5.6311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5840000 WRITING COORDINATES TO DCD FILE MD.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 ============== 15200.7 LDB: ============== END OF LOAD BALANCING =============== 15200.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15200.7 LDB: ============= START OF LOAD BALANCING ============== 15201 LDB: Largest compute 5840 load 0.021396 is 17.9% of average load 0.119207 LDB: Average compute 0.001336 is 1.1% of average load 0.119207 LDB: TIME 15201 LOAD: AVG 0.119207 MAX 0.162667 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.102 MB LDB: TIME 15201 LOAD: AVG 0.119207 MAX 0.162667 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.105 MB LDB: TIME 15201 LOAD: AVG 0.119207 MAX 0.162667 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15201 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15201 PRESSURE: 5841000 214.902 0.175948 28.3739 0.175696 -198.207 185.753 28.3735 185.753 238.664 GPRESSURE: 5841000 222.58 103.802 13.7742 -46.5524 -194.917 307.985 61.9763 64.0894 324.91 PRESSAVG: 5841000 -4.10608 2.5549 -10.5252 2.5549 18.3468 22.1407 -10.5252 22.1407 1.65045 GPRESSAVG: 5841000 -3.95837 3.09664 -10.906 2.21061 18.1507 22.5388 -10.6459 22.0975 1.67041 TIMING: 5841000 CPU: 15199.2, 0.00320499/step Wall: 15199.2, 0.00320499/step, 3.70265 hours remaining, 210.644531 MB of memory in use. ENERGY: 5841000 610.9093 1773.8088 1726.0883 101.6760 -212893.4395 18468.0112 0.0000 0.0000 34626.1923 -155586.7536 300.2963 -190212.9460 -155488.9889 299.4380 85.1193 117.5242 559593.8613 5.2970 5.2876 PRESSURE: 5842000 -76.0494 -3.84042 -218.589 -3.83996 76.5987 -4.24259 -218.59 -4.24286 180.987 GPRESSURE: 5842000 -16.3225 56.4176 -164.623 -9.16721 108.121 -7.91078 -268.655 50.7189 192.137 PRESSAVG: 5842000 17.6724 -6.76124 -10.5984 -6.76122 -18.1683 22.9585 -10.5984 22.9585 -12.5438 GPRESSAVG: 5842000 17.5154 -6.97805 -10.5913 -6.312 -18.0728 22.7005 -10.6157 22.8409 -12.7199 TIMING: 5842000 CPU: 15201.8, 0.00257113/step Wall: 15201.8, 0.00257113/step, 2.96966 hours remaining, 210.644531 MB of memory in use. ENERGY: 5842000 630.5037 1801.2564 1730.9714 94.9644 -213127.1052 18438.8644 0.0000 0.0000 34688.3119 -155742.2330 300.8350 -190430.5450 -155639.9547 298.6234 60.5120 94.6453 559493.0791 -4.3466 -4.4258 PRESSURE: 5843000 -109.77 40.5441 191.23 40.5441 246.834 5.25485 191.229 5.25446 1.93165 GPRESSURE: 5843000 -76.6134 -26.6664 116.344 107.852 289.851 95.6611 184.384 -97.7378 7.35071 PRESSAVG: 5843000 -12.0613 -11.5759 -13.5311 -11.5759 9.20476 -19.3721 -13.5311 -19.3721 12.6127 GPRESSAVG: 5843000 -11.9708 -11.5291 -13.5268 -11.7707 9.02278 -19.5427 -13.6396 -19.1978 12.7783 TIMING: 5843000 CPU: 15204.4, 0.00257184/step Wall: 15204.4, 0.00257184/step, 2.96976 hours remaining, 210.644531 MB of memory in use. ENERGY: 5843000 590.0853 1791.1962 1693.4282 104.7331 -212630.6811 18224.1376 0.0000 0.0000 34494.8104 -155732.2904 299.1569 -190227.1008 -155633.1692 298.3565 46.3317 73.5294 559816.9800 3.2521 3.2768 PRESSURE: 5844000 -103.04 41.5878 -22.9765 41.5871 146.755 45.2153 -22.9765 45.2147 246.746 GPRESSURE: 5844000 -70.9716 19.3255 -45.624 39.4304 229.253 92.7138 -0.697254 50.1641 232.159 PRESSAVG: 5844000 -33.8073 17.5395 16.7641 17.5395 25.6929 15.0489 16.7641 15.0489 4.47372 GPRESSAVG: 5844000 -34.111 17.3126 17.0214 17.6344 26.0543 15.2007 16.5937 14.5927 4.36057 TIMING: 5844000 CPU: 15207, 0.00256323/step Wall: 15207, 0.00256323/step, 2.95911 hours remaining, 210.644531 MB of memory in use. ENERGY: 5844000 602.1414 1807.6930 1761.1664 99.9954 -212615.5639 18568.5603 0.0000 0.0000 34242.7536 -155533.2538 296.9709 -189776.0074 -155444.7932 298.2689 96.8204 130.1466 561992.5878 -1.2136 -1.2321 LDB: ============= START OF LOAD BALANCING ============== 15211 LDB: ============== END OF LOAD BALANCING =============== 15211 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15211 LDB: ============= START OF LOAD BALANCING ============== 15211.2 LDB: Largest compute 5840 load 0.022105 is 18.5% of average load 0.119195 LDB: Average compute 0.001334 is 1.1% of average load 0.119195 LDB: TIME 15211.3 LOAD: AVG 0.119195 MAX 0.16675 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.391 MB LDB: TIME 15211.3 LOAD: AVG 0.119195 MAX 0.16675 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.461 MB LDB: TIME 15211.3 LOAD: AVG 0.119195 MAX 0.16675 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15211.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15211.3 PRESSURE: 5845000 78.255 72.642 31.342 72.6428 301.243 -38.3356 31.3423 -38.336 30.7263 GPRESSURE: 5845000 166.589 166.009 -87.3104 81.2854 349.267 -119.531 -4.18572 18.3539 -7.32885 PRESSAVG: 5845000 -5.39986 14.1494 -8.9701 14.1494 -3.91623 7.64737 -8.9701 7.64734 22.75 GPRESSAVG: 5845000 -5.34586 14.1159 -8.99631 14.2978 -4.14697 7.43934 -8.363 8.05541 22.5887 TIMING: 5845000 CPU: 15209.5, 0.0025724/step Wall: 15209.5, 0.0025724/step, 2.96897 hours remaining, 211.554688 MB of memory in use. ENERGY: 5845000 593.8919 1862.7639 1731.3774 95.7595 -212431.4530 18543.9384 0.0000 0.0000 34325.8775 -155277.8445 297.6918 -189603.7219 -155182.7215 298.8333 136.7416 169.5091 561386.7482 4.4780 4.3653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5845000 WRITING COORDINATES TO DCD FILE MD.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 6.12154 8.58354 -118.861 8.58387 -124.787 -66.8264 -118.86 -66.8287 -231.405 GPRESSURE: 5846000 -31.0476 -44.8006 -113.439 38.6607 -70.8585 -51.49 -56.6564 -23.5582 -144.673 PRESSAVG: 5846000 -21.5196 38.802 -12.4717 38.8021 23.7787 -14.6281 -12.4717 -14.6281 -1.0409 GPRESSAVG: 5846000 -21.5024 38.5536 -12.1959 38.8031 23.6609 -14.7162 -12.406 -14.4813 -0.704402 TIMING: 5846000 CPU: 15212.1, 0.00261975/step Wall: 15212.1, 0.00261975/step, 3.0229 hours remaining, 211.625000 MB of memory in use. ENERGY: 5846000 612.6022 1839.3950 1741.2097 97.6478 -212380.7539 18265.3562 0.0000 0.0000 34639.2801 -155185.2630 300.4098 -189824.5431 -155087.8525 299.6425 -116.6904 -82.1929 561501.4301 0.4061 0.4847 PRESSURE: 5847000 158.463 -103.052 -41.4056 -103.051 152.637 -55.6616 -41.4046 -55.6621 141.877 GPRESSURE: 5847000 194.117 -77.272 -49.2206 -81.5388 204.459 27.8867 -21.8847 -90.0178 145.53 PRESSAVG: 5847000 -17.3645 -43.5263 0.184213 -43.5263 26.7998 -10.1512 0.184204 -10.1511 2.41839 GPRESSAVG: 5847000 -17.4171 -43.2768 -0.128039 -43.4908 27.0754 -9.86925 0.472741 -9.7819 2.20458 TIMING: 5847000 CPU: 15214.7, 0.00255839/step Wall: 15214.7, 0.00255839/step, 2.95139 hours remaining, 211.625000 MB of memory in use. ENERGY: 5847000 590.4885 1837.0510 1721.2613 102.1631 -211892.2685 18200.1203 0.0000 0.0000 34482.1734 -154959.0109 299.0473 -189441.1844 -154863.8899 300.6594 150.9921 181.3686 562060.9343 3.9512 3.9543 PRESSURE: 5848000 89.0889 62.5699 -62.8814 62.5703 -24.0252 58.0913 -62.8804 58.0912 82.8227 GPRESSURE: 5848000 109.43 70.6545 -63.4983 10.6198 12.1656 80.5557 -54.4129 108.471 129.084 PRESSAVG: 5848000 32.5333 -1.16778 -5.28127 -1.16781 -39.3618 -15.024 -5.28128 -15.024 -10.397 GPRESSAVG: 5848000 32.3978 -1.16114 -5.66124 -1.55428 -39.2483 -15.3682 -5.66078 -15.0064 -10.1691 TIMING: 5848000 CPU: 15217.3, 0.00255861/step Wall: 15217.3, 0.00255861/step, 2.95092 hours remaining, 211.625000 MB of memory in use. ENERGY: 5848000 589.6544 1822.8978 1744.4689 109.1514 -212197.9971 18223.3523 0.0000 0.0000 34397.9820 -155310.4902 298.3171 -189708.4723 -155220.4738 299.7743 49.2954 83.5596 561930.3422 -5.7418 -5.6732 LDB: ============= START OF LOAD BALANCING ============== 15221.3 LDB: ============== END OF LOAD BALANCING =============== 15221.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15221.3 LDB: ============= START OF LOAD BALANCING ============== 15221.6 LDB: Largest compute 5840 load 0.023261 is 19.5% of average load 0.119298 LDB: Average compute 0.001341 is 1.1% of average load 0.119298 LDB: TIME 15221.6 LOAD: AVG 0.119298 MAX 0.16309 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 15221.6 LOAD: AVG 0.119298 MAX 0.16309 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: TIME 15221.6 LOAD: AVG 0.119298 MAX 0.16309 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15221.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15221.6 PRESSURE: 5849000 -172.234 38.5718 9.25502 38.5718 -214.06 -31.2553 9.25369 -31.2565 45.6915 GPRESSURE: 5849000 -149.013 -35.7125 4.6406 126.483 -129.987 21.5281 -11.7045 -120.233 45.5178 PRESSAVG: 5849000 -12.033 -2.58231 -8.33818 -2.58229 11.0153 17.1692 -8.33819 17.1692 3.58694 GPRESSAVG: 5849000 -12.0261 -2.43619 -8.53818 -2.72239 11.1548 17.5366 -8.52591 16.8118 3.71934 TIMING: 5849000 CPU: 15219.8, 0.00256983/step Wall: 15219.8, 0.00256983/step, 2.96315 hours remaining, 211.355469 MB of memory in use. ENERGY: 5849000 564.8751 1805.4882 1707.4218 104.5851 -212290.8592 18075.0313 0.0000 0.0000 34524.5466 -155508.9110 299.4148 -190033.4576 -155409.9985 299.2657 -113.5342 -77.8272 562010.5782 0.8564 0.9493 WRITING COORDINATES TO DCD FILE MD.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: 5850000 -252.052 109.217 55.351 109.216 145.316 40.7339 55.3519 40.7344 -20.781 GPRESSURE: 5850000 -219.147 65.3035 19.2328 166.392 174.155 27.187 -5.54882 68.2941 22.7752 PRESSAVG: 5850000 -7.39864 18.8079 15.6919 18.8079 17.7482 -11.4073 15.6919 -11.4072 -3.43051 GPRESSAVG: 5850000 -7.17906 18.3901 16.3817 18.8973 17.5574 -11.8201 15.4885 -10.9851 -3.40903 TIMING: 5850000 CPU: 15222.4, 0.00260648/step Wall: 15222.4, 0.00260648/step, 3.0047 hours remaining, 211.425781 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: 5850000 582.8799 1778.6099 1700.1118 101.4920 -212126.7066 18284.6788 0.0000 0.0000 34507.7813 -155171.1529 299.2694 -189678.9342 -155080.3764 298.7858 -42.5059 -7.4054 564354.3539 2.3064 2.3231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5850000 PRESSURE: 5851000 -0.355179 -111.503 31.5861 -111.502 -85.8547 -145.361 31.5862 -145.362 -107.99 GPRESSURE: 5851000 71.9348 -122.259 -51.7496 -127.509 -124.651 -126.855 90.0773 -109.124 -37.8571 PRESSAVG: 5851000 16.7626 -21.1814 0.386484 -21.1814 16.0042 11.9667 0.386527 11.9667 -16.6642 GPRESSAVG: 5851000 16.764 -20.9437 0.42799 -21.176 15.8563 12.4586 0.259303 12.0147 -16.5987 TIMING: 5851000 CPU: 15225, 0.00257198/step Wall: 15225, 0.00257198/step, 2.96421 hours remaining, 211.425781 MB of memory in use. ENERGY: 5851000 591.2471 1806.0798 1701.4103 102.3069 -211843.4310 18127.1464 0.0000 0.0000 34541.6221 -154973.6183 299.5629 -189515.2404 -154879.9385 299.7536 -64.7335 -30.1912 563221.7741 5.3675 5.3405 PRESSURE: 5852000 -149.25 21.5437 124.633 21.5447 -152.943 63.9565 124.633 63.9568 -9.59217 GPRESSURE: 5852000 -83.1358 71.5171 123.353 10.6773 -178.116 25.779 206.148 64.7905 46.3834 PRESSAVG: 5852000 -10.8819 -16.498 9.83432 -16.498 35.7153 0.551428 9.83429 0.551405 -7.40157 GPRESSAVG: 5852000 -10.6161 -16.9132 9.52245 -16.2759 35.9366 0.0698272 9.96831 0.462432 -7.56793 TIMING: 5852000 CPU: 15227.6, 0.00256256/step Wall: 15227.6, 0.00256256/step, 2.95263 hours remaining, 211.425781 MB of memory in use. ENERGY: 5852000 615.8162 1835.7949 1705.1555 104.5448 -212508.8356 18216.8591 0.0000 0.0000 34631.5768 -155399.0882 300.3430 -190030.6650 -155307.8832 299.6444 -103.9281 -71.6229 561866.6921 5.8106 5.9175 LDB: ============= START OF LOAD BALANCING ============== 15231.6 LDB: ============== END OF LOAD BALANCING =============== 15231.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15231.6 LDB: ============= START OF LOAD BALANCING ============== 15231.9 LDB: Largest compute 5840 load 0.021848 is 18.3% of average load 0.119208 LDB: Average compute 0.001343 is 1.1% of average load 0.119208 LDB: TIME 15231.9 LOAD: AVG 0.119208 MAX 0.163792 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.152 MB LDB: TIME 15231.9 LOAD: AVG 0.119208 MAX 0.163792 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.168 MB LDB: TIME 15231.9 LOAD: AVG 0.119208 MAX 0.163792 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15231.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15231.9 PRESSURE: 5853000 -35.548 -173.025 11.3554 -173.025 149.003 -52.8678 11.3554 -52.8674 152.024 GPRESSURE: 5853000 -4.43456 -158.966 -17.7187 -199.925 212.369 -11.5788 70.8651 -64.3924 163.663 PRESSAVG: 5853000 -5.73348 -9.30656 -7.9398 -9.30658 -28.2785 20.3489 -7.93983 20.3489 17.6647 GPRESSAVG: 5853000 -6.07678 -9.23781 -7.53579 -9.45169 -27.9472 20.8107 -8.05976 20.1115 17.7949 TIMING: 5853000 CPU: 15230.1, 0.00257449/step Wall: 15230.1, 0.00257449/step, 2.96567 hours remaining, 210.949219 MB of memory in use. ENERGY: 5853000 595.9731 1764.5573 1724.1243 99.4680 -212663.5672 18511.8325 0.0000 0.0000 34771.5968 -155196.0152 301.5573 -189967.6120 -155109.2045 299.6736 88.4928 123.8657 562492.1102 -5.4491 -5.4097 PRESSURE: 5854000 -242.491 -39.1369 110.737 -39.1373 206.367 -70.8069 110.738 -70.8079 -15.9885 GPRESSURE: 5854000 -214.35 9.35689 149.599 -85.7461 231.033 -107.315 21.8291 -8.87321 27.8761 PRESSAVG: 5854000 -14.5354 4.8881 -24.6319 4.8881 26.2216 8.46238 -24.6319 8.46236 -3.31921 GPRESSAVG: 5854000 -14.2807 4.44161 -24.5754 4.86894 25.9686 8.57095 -24.462 7.8519 -3.59047 TIMING: 5854000 CPU: 15232.7, 0.0025608/step Wall: 15232.7, 0.0025608/step, 2.94919 hours remaining, 211.019531 MB of memory in use. ENERGY: 5854000 602.4695 1783.8115 1717.1451 114.0458 -212514.2744 18292.5572 0.0000 0.0000 34710.2915 -155293.9538 301.0256 -190004.2453 -155201.5642 299.5587 -17.3710 14.8530 561102.0663 2.7890 2.6991 WRITING VELOCITIES TO RESTART FILE AT STEP 5855000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5855000 WRITING COORDINATES TO RESTART FILE AT STEP 5855000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5855000 -134.669 16.0603 237.821 16.0605 -136.646 -85.4353 237.821 -85.4365 156.981 GPRESSURE: 5855000 -54.6977 99.1554 182.312 -48.8923 -123.939 -63.022 182.445 -139.447 163.103 PRESSAVG: 5855000 -4.55952 -0.162765 15.947 -0.162748 16.1511 0.279835 15.9469 0.279839 -10.0904 GPRESSAVG: 5855000 -4.7084 0.00497643 16.0493 0.0873639 16.0234 0.00100941 15.687 0.936163 -9.80732 TIMING: 5855000 CPU: 15235.5, 0.00279741/step Wall: 15235.5, 0.00279741/step, 3.2209 hours remaining, 211.144531 MB of memory in use. ENERGY: 5855000 573.6075 1800.1459 1725.7877 102.5608 -212135.4590 18168.1585 0.0000 0.0000 34374.6825 -155390.5160 298.1151 -189765.1985 -155296.9902 298.8293 -38.1114 -5.1781 562594.1993 0.5004 0.5026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5855000 PRESSURE: 5856000 -101.426 14.3373 -64.4545 14.338 73.0195 -44.9391 -64.4548 -44.9404 26.6124 GPRESSURE: 5856000 -59.0688 97.3528 -11.3219 -99.6935 79.1747 -106.184 -59.4418 12.6658 74.4651 PRESSAVG: 5856000 12.9772 -4.9755 -6.55509 -4.97552 -18.944 10.3471 -6.55504 10.3471 31.6393 GPRESSAVG: 5856000 13.0377 -4.73397 -6.491 -5.27879 -18.9528 10.8762 -6.2099 9.83363 31.4648 TIMING: 5856000 CPU: 15238.1, 0.00256651/step Wall: 15238.1, 0.00256651/step, 2.95434 hours remaining, 211.144531 MB of memory in use. ENERGY: 5856000 592.9558 1780.9869 1721.7136 98.4443 -212276.3946 18162.2994 0.0000 0.0000 34234.9868 -155685.0078 296.9036 -189919.9946 -155599.5116 298.9217 -0.5980 31.5236 562034.2435 8.5575 8.5166 LDB: ============= START OF LOAD BALANCING ============== 15242.1 LDB: ============== END OF LOAD BALANCING =============== 15242.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15242.1 LDB: ============= START OF LOAD BALANCING ============== 15242.4 LDB: Largest compute 5840 load 0.023575 is 19.8% of average load 0.119214 LDB: Average compute 0.001340 is 1.1% of average load 0.119214 LDB: TIME 15242.4 LOAD: AVG 0.119214 MAX 0.160826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.473 MB LDB: TIME 15242.4 LOAD: AVG 0.119214 MAX 0.160826 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: TIME 15242.4 LOAD: AVG 0.119214 MAX 0.160826 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.473 MB LDB: ============== END OF LOAD BALANCING =============== 15242.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15242.4 PRESSURE: 5857000 73.7267 -5.89885 51.9489 -5.89874 -449.541 39.5658 51.9483 39.5658 -90.4641 GPRESSURE: 5857000 6.48687 -23.8073 57.6957 1.14403 -354.982 33.446 3.92458 21.7079 -29.6223 PRESSAVG: 5857000 20.9567 17.2206 28.4584 17.2206 -36.4534 -3.90043 28.4584 -3.90039 5.33968 GPRESSAVG: 5857000 20.8289 16.7435 28.0526 17.5308 -36.4872 -3.95689 28.3835 -3.95851 5.55422 TIMING: 5857000 CPU: 15240.7, 0.002579/step Wall: 15240.7, 0.002579/step, 2.968 hours remaining, 212.066406 MB of memory in use. ENERGY: 5857000 616.9025 1774.8978 1729.5939 98.3720 -212408.2554 18110.5572 0.0000 0.0000 34435.1731 -155642.7588 298.6397 -190077.9319 -155548.1618 298.5213 -155.4261 -126.0393 562705.5912 -3.3857 -3.3680 PRESSURE: 5858000 195.847 -27.019 39.1389 -27.0188 266.608 79.558 39.1392 79.5569 321.715 GPRESSURE: 5858000 256.28 -41.3703 119.767 11.1815 306.072 37.2086 -58.0743 141.283 321.701 PRESSAVG: 5858000 -19.3577 20.9019 -27.1941 20.9019 22.9807 -5.72878 -27.1941 -5.72878 3.85604 GPRESSAVG: 5858000 -19.4863 20.856 -26.7308 20.7574 23.1362 -5.99757 -27.1963 -5.63761 3.77344 TIMING: 5858000 CPU: 15243.2, 0.00255698/step Wall: 15243.2, 0.00255698/step, 2.94195 hours remaining, 212.269531 MB of memory in use. ENERGY: 5858000 550.5690 1811.0192 1722.1665 101.2014 -212599.5059 18645.7105 0.0000 0.0000 34589.3911 -155179.4481 299.9771 -189768.8392 -155091.8303 299.3322 261.3901 294.6841 561373.6955 2.4930 2.4745 PRESSURE: 5859000 282.014 -91.6983 -46.0911 -91.6978 141.727 -66.5409 -46.0897 -66.5417 235.982 GPRESSURE: 5859000 300.626 -62.3214 61.2425 -81.9832 253.35 -68.0534 -159.553 -92.6396 210.71 PRESSAVG: 5859000 -24.0651 39.3347 -2.06735 39.3347 32.3162 4.36121 -2.06739 4.36123 11.4279 GPRESSAVG: 5859000 -24.1026 39.6688 -2.23594 39.5671 32.2809 4.51366 -1.78686 4.4893 11.3415 TIMING: 5859000 CPU: 15245.8, 0.00256249/step Wall: 15245.8, 0.00256249/step, 2.94758 hours remaining, 212.269531 MB of memory in use. ENERGY: 5859000 584.3228 1789.3723 1707.4131 97.8365 -212648.3478 18586.6642 0.0000 0.0000 34412.1513 -155470.5876 298.4400 -189882.7390 -155376.8561 299.2374 219.9076 254.8953 561693.4906 6.5596 6.5066 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5860000 WRITING COORDINATES TO RESTART FILE AT STEP 5860000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5860000 125.147 -102.021 -60.3027 -102.021 20.1644 -99.2253 -60.3035 -99.2262 -220.117 GPRESSURE: 5860000 125.426 -110.594 -118.476 24.0258 46.5213 -77.5108 35.0627 -117.844 -142.489 PRESSAVG: 5860000 25.3248 17.344 11.6727 17.344 -11.7751 29.6652 11.6727 29.6653 -4.44245 GPRESSAVG: 5860000 25.2185 16.7201 11.8729 17.1887 -12.101 29.8372 11.167 29.6942 -3.998 TIMING: 5860000 CPU: 15248.7, 0.00293856/step Wall: 15248.7, 0.00293856/step, 3.37934 hours remaining, 212.269531 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: 5860000 588.1458 1801.9883 1723.0496 93.0802 -212803.4904 18306.6435 0.0000 0.0000 34575.6811 -155714.9019 299.8582 -190290.5830 -155622.4784 298.6561 -24.9353 9.8194 561130.2950 3.0357 3.0398 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 ============== 15252.8 LDB: ============== END OF LOAD BALANCING =============== 15252.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15252.8 LDB: ============= START OF LOAD BALANCING ============== 15253.1 LDB: Largest compute 5840 load 0.024014 is 20.1% of average load 0.119300 LDB: Average compute 0.001338 is 1.1% of average load 0.119300 LDB: TIME 15253.1 LOAD: AVG 0.1193 MAX 0.166209 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.113 MB LDB: TIME 15253.1 LOAD: AVG 0.1193 MAX 0.166209 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.113 MB LDB: TIME 15253.1 LOAD: AVG 0.1193 MAX 0.166209 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.113 MB LDB: ============== END OF LOAD BALANCING =============== 15253.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15253.1 PRESSURE: 5861000 -58.2748 -43.1718 -231.042 -43.1726 101.281 49.1672 -231.042 49.1672 69.234 GPRESSURE: 5861000 66.1726 -28.137 -213.334 23.9753 109.061 106.627 -217.504 74.5297 37.14 PRESSAVG: 5861000 17.4186 24.7344 -24.4698 24.7344 -1.26523 17.0799 -24.4698 17.0799 -15.1505 GPRESSAVG: 5861000 17.5844 24.9774 -24.6096 24.9596 -1.04571 16.8683 -24.0832 17.186 -15.4815 TIMING: 5861000 CPU: 15251.4, 0.00264092/step Wall: 15251.4, 0.00264092/step, 3.03633 hours remaining, 211.296875 MB of memory in use. ENERGY: 5861000 608.9315 1797.1542 1710.9613 103.1990 -212156.0675 18209.5329 0.0000 0.0000 34318.5682 -155407.7203 297.6284 -189726.2885 -155312.1651 299.1910 37.4135 70.7913 560599.6121 0.3343 0.3524 PRESSURE: 5862000 325.384 -45.9794 -33.3794 -45.978 165.21 27.137 -33.3783 27.1386 264.165 GPRESSURE: 5862000 248.077 -16.0578 -66.4345 -84.3291 263.252 46.0861 22.6551 18.0415 337.642 PRESSAVG: 5862000 -15.9154 -7.38949 -5.15545 -7.38944 -7.34448 -8.33252 -5.15546 -8.33253 7.83346 GPRESSAVG: 5862000 -16.1979 -7.41522 -5.06701 -7.61281 -7.02373 -8.03736 -5.06497 -8.53965 7.93798 TIMING: 5862000 CPU: 15253.9, 0.00255921/step Wall: 15253.9, 0.00255921/step, 2.94167 hours remaining, 211.296875 MB of memory in use. ENERGY: 5862000 595.0955 1816.8420 1720.5563 108.7385 -212413.2087 18665.7830 0.0000 0.0000 34507.6818 -154998.5116 299.2685 -189506.1934 -154902.4452 300.1160 251.5866 282.9905 561651.6608 -5.1421 -5.0945 PRESSURE: 5863000 -27.7469 5.55184 153.654 5.55131 -5.62686 98.7363 153.654 98.7382 -66.2043 GPRESSURE: 5863000 54.0528 -82.2754 232.817 -20.1566 29.7648 76.5928 112.564 69.8206 -78.4434 PRESSAVG: 5863000 -6.56748 4.16456 28.9435 4.1645 -6.35339 4.60002 28.9434 4.60006 20.8257 GPRESSAVG: 5863000 -6.39541 3.85458 29.03 3.93352 -6.42942 4.0113 28.5041 5.2232 20.7309 TIMING: 5863000 CPU: 15256.5, 0.00256225/step Wall: 15256.5, 0.00256225/step, 2.94445 hours remaining, 211.296875 MB of memory in use. ENERGY: 5863000 579.7286 1742.8761 1745.5449 95.9188 -211915.7237 18085.2831 0.0000 0.0000 34451.5231 -155214.8491 298.7815 -189666.3722 -155121.6719 300.1581 -33.1927 1.7914 562616.3682 2.6350 2.6354 PRESSURE: 5864000 -0.888785 41.1755 -100.011 41.1762 -61.8142 90.589 -100.011 90.5891 155.438 GPRESSURE: 5864000 19.5835 30.8771 -80.0212 31.2425 6.04223 165.727 -83.7138 -11.1996 161.972 PRESSAVG: 5864000 16.4944 4.14634 0.468365 4.14632 -27.4267 7.33043 0.468407 7.33038 10.9064 GPRESSAVG: 5864000 16.519 4.2567 0.672971 4.5004 -27.4456 7.65281 0.517015 7.58274 11.1266 TIMING: 5864000 CPU: 15259, 0.00255706/step Wall: 15259, 0.00255706/step, 2.93778 hours remaining, 211.296875 MB of memory in use. ENERGY: 5864000 606.6962 1743.8466 1725.9890 88.5649 -211917.2547 18196.1168 0.0000 0.0000 34498.1810 -155057.8602 299.1861 -189556.0412 -154970.9893 299.3242 30.9117 62.5326 563217.4848 -0.0087 0.0667 LDB: ============= START OF LOAD BALANCING ============== 15263.1 LDB: ============== END OF LOAD BALANCING =============== 15263.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15263.1 LDB: ============= START OF LOAD BALANCING ============== 15263.3 LDB: Largest compute 5840 load 0.023498 is 19.7% of average load 0.119212 LDB: Average compute 0.001333 is 1.1% of average load 0.119212 LDB: TIME 15263.3 LOAD: AVG 0.119212 MAX 0.16336 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 15263.3 LOAD: AVG 0.119212 MAX 0.16336 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 15263.3 LOAD: AVG 0.119212 MAX 0.16336 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: ============== END OF LOAD BALANCING =============== 15263.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 15263.3 Info: useSync: 0 useProxySync: 0 PRESSURE: 5865000 -13.0248 -58.6578 161.852 -58.6581 -104.177 176.403 161.853 176.402 23.747 GPRESSURE: 5865000 -41.1125 -191.794 160.188 -60.7081 9.6112 195.355 108.093 163.827 42.2518 PRESSAVG: 5865000 18.3419 6.14873 -26.9533 6.14872 -65.5157 7.84655 -26.9533 7.84659 40.9083 GPRESSAVG: 5865000 18.1226 6.26966 -27.4726 6.13346 -65.4897 7.83449 -27.0765 6.97012 41.0464 TIMING: 5865000 CPU: 15261.6, 0.00257052/step Wall: 15261.6, 0.00257052/step, 2.95253 hours remaining, 212.066406 MB of memory in use. ENERGY: 5865000 551.0950 1761.2896 1702.0119 82.1669 -211859.3958 18036.0141 0.0000 0.0000 34447.5622 -155279.2561 298.7471 -189726.8183 -155187.6729 299.3240 -31.1516 3.5835 562008.8546 -2.0885 -2.1069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5865000 WRITING COORDINATES TO DCD FILE MD.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 67.4736 -7.39484 -37.3548 -7.39383 -199.944 -178.057 -37.3546 -178.057 -243.365 GPRESSURE: 5866000 49.5439 -1.39833 -131.51 -4.76996 -145.945 -230.874 18.2252 -91.245 -170.041 PRESSAVG: 5866000 3.04862 18.2471 30.7883 18.2471 -14.1519 -3.18153 30.7883 -3.18157 14.6808 GPRESSAVG: 5866000 3.19527 17.6392 30.8119 18.5256 -14.2706 -3.58133 30.8418 -2.69289 14.635 TIMING: 5866000 CPU: 15264.2, 0.0025916/step Wall: 15264.2, 0.0025916/step, 2.97602 hours remaining, 212.261719 MB of memory in use. ENERGY: 5866000 617.1989 1745.7733 1717.6758 98.9131 -212112.1075 18060.0151 0.0000 0.0000 34366.8496 -155505.6818 298.0471 -189872.5313 -155412.5583 299.1603 -125.2786 -88.8140 561562.7960 1.1925 1.1866 PRESSURE: 5867000 59.1356 14.4765 -41.2068 14.4779 181.054 -39.3373 -41.2074 -39.335 331.17 GPRESSURE: 5867000 136.324 -12.0574 -31.3134 -16.5654 161.564 -12.2647 -20.0871 6.41989 371.341 PRESSAVG: 5867000 9.2568 9.88162 -18.3752 9.88164 -13.7752 24.8736 -18.3752 24.8736 -3.65038 GPRESSAVG: 5867000 9.3354 10.4822 -18.8178 9.84596 -14.1258 24.6413 -18.5194 24.9928 -3.60976 TIMING: 5867000 CPU: 15266.8, 0.00255884/step Wall: 15266.8, 0.00255884/step, 2.93769 hours remaining, 212.261719 MB of memory in use. ENERGY: 5867000 623.7658 1759.7578 1740.7622 104.5259 -213203.0558 18882.9305 0.0000 0.0000 34540.0281 -155551.2855 299.5490 -190091.3136 -155458.5051 298.7886 190.4534 223.0765 562282.4159 -2.7229 -2.8001 PRESSURE: 5868000 246.861 -248.347 -184.56 -248.345 48.1219 -47.203 -184.56 -47.2019 117.071 GPRESSURE: 5868000 253.025 -365.183 -192.577 -161.84 112.518 -36.1072 -215.059 25.469 146.734 PRESSAVG: 5868000 18.6127 10.1728 -13.271 10.1728 -13.7062 -8.14931 -13.271 -8.14938 21.5124 GPRESSAVG: 5868000 18.4182 9.54363 -13.2193 10.0809 -13.4668 -8.19086 -12.6084 -8.2808 21.7585 TIMING: 5868000 CPU: 15269.3, 0.00256091/step Wall: 15269.3, 0.00256091/step, 2.93935 hours remaining, 212.261719 MB of memory in use. ENERGY: 5868000 579.9430 1796.4629 1705.9710 104.9804 -212665.0545 18528.7522 0.0000 0.0000 34488.8356 -155460.1094 299.1051 -189948.9450 -155364.9142 298.3586 137.3510 170.7593 561929.4728 8.8063 8.9033 LDB: ============= START OF LOAD BALANCING ============== 15273.3 LDB: ============== END OF LOAD BALANCING =============== 15273.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15273.3 LDB: ============= START OF LOAD BALANCING ============== 15273.6 LDB: Largest compute 5840 load 0.023916 is 20.1% of average load 0.119195 LDB: Average compute 0.001339 is 1.1% of average load 0.119195 LDB: TIME 15273.6 LOAD: AVG 0.119195 MAX 0.163572 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.336 MB LDB: TIME 15273.6 LOAD: AVG 0.119195 MAX 0.163572 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.336 MB LDB: TIME 15273.6 LOAD: AVG 0.119195 MAX 0.163572 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.336 MB LDB: ============== END OF LOAD BALANCING =============== 15273.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15273.6 PRESSURE: 5869000 -62.8633 142.151 -116.012 142.151 -83.4648 -152.479 -116.012 -152.479 105.243 GPRESSURE: 5869000 -29.927 65.7978 -72.2476 165.263 -65.8735 -107.965 -154.742 -165.746 156.734 PRESSAVG: 5869000 -51.9458 -22.8459 -6.97938 -22.8458 35.3353 25.3121 -6.97938 25.3121 35.2976 GPRESSAVG: 5869000 -51.7075 -22.3632 -6.7091 -23.1591 35.1775 24.9568 -7.17742 25.6828 35.0713 TIMING: 5869000 CPU: 15271.9, 0.00258108/step Wall: 15271.9, 0.00258108/step, 2.96179 hours remaining, 211.925781 MB of memory in use. ENERGY: 5869000 597.0979 1786.4967 1744.4391 106.5606 -212103.7632 18156.7911 0.0000 0.0000 34418.6011 -155293.7766 298.4960 -189712.3777 -155200.1320 299.1114 -13.6949 20.3112 562184.8966 6.2291 6.1804 PRESSURE: 5870000 -43.2869 -199.163 64.4227 -199.163 203.807 69.7619 64.4231 69.7629 -71.6939 GPRESSURE: 5870000 -61.9253 -170.143 76.7385 -213.035 247.345 -17.005 68.1767 39.9149 -5.81843 PRESSAVG: 5870000 6.73 -18.969 13.9982 -18.969 7.56967 -7.20907 13.9982 -7.20908 -3.8155 GPRESSAVG: 5870000 6.60286 -18.7655 14.4434 -18.6661 7.6666 -7.06126 13.7534 -7.69948 -3.96495 TIMING: 5870000 CPU: 15274.5, 0.00256239/step Wall: 15274.5, 0.00256239/step, 2.93963 hours remaining, 211.925781 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: 5870000 601.4203 1796.6983 1771.5672 86.4772 -212482.4598 18220.5497 0.0000 0.0000 34519.2513 -155486.4958 299.3688 -190005.7471 -155386.4180 299.2990 29.6087 59.8670 559501.2143 3.4947 3.4348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5870000 WRITING COORDINATES TO DCD FILE MD.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 -57.2435 62.9417 15.6603 62.9423 -129.68 -41.4475 15.6612 -41.448 55.8017 GPRESSURE: 5871000 21.5236 33.3547 17.0824 135.595 -115.332 -66.5597 30.1458 21.0822 50.6767 PRESSAVG: 5871000 29.3636 -6.13733 16.1452 -6.13733 -10.9049 4.66705 16.1453 4.66705 -8.60915 GPRESSAVG: 5871000 29.3809 -5.91603 15.8197 -5.87031 -10.8675 4.36695 16.1644 5.10947 -8.77022 TIMING: 5871000 CPU: 15277, 0.00258456/step Wall: 15277, 0.00258456/step, 2.96435 hours remaining, 212.050781 MB of memory in use. ENERGY: 5871000 619.9740 1802.5239 1720.8619 95.6701 -212190.0820 18142.5928 0.0000 0.0000 34453.0447 -155355.4147 298.7947 -189808.4593 -155259.7066 299.3023 -43.7072 -14.3772 560967.0563 3.2832 3.2477 PRESSURE: 5872000 -256.31 112.634 -40.3233 112.635 -67.3689 124.759 -40.3239 124.759 -12.0792 GPRESSURE: 5872000 -251.194 77.0493 -21.1659 100.958 -22.7712 124.788 -40.0298 119.788 35.0341 PRESSAVG: 5872000 21.7485 11.275 19.2819 11.2749 -25.0962 -3.03482 19.282 -3.03483 -7.65115 GPRESSAVG: 5872000 21.8206 11.0934 19.0239 11.0932 -25.2041 -2.90916 19.6335 -2.90229 -7.42439 TIMING: 5872000 CPU: 15279.6, 0.00255582/step Wall: 15279.6, 0.00255582/step, 2.93067 hours remaining, 212.050781 MB of memory in use. ENERGY: 5872000 599.1731 1760.6328 1724.4549 103.3692 -212205.8531 18046.9175 0.0000 0.0000 34409.9508 -155561.3549 298.4209 -189971.3056 -155463.3022 299.3323 -111.9193 -79.6438 562225.4699 -3.6663 -3.6026 LDB: ============= START OF LOAD BALANCING ============== 15283.6 LDB: ============== END OF LOAD BALANCING =============== 15283.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15283.6 LDB: ============= START OF LOAD BALANCING ============== 15283.9 LDB: Largest compute 5840 load 0.022709 is 19.0% of average load 0.119210 LDB: Average compute 0.001337 is 1.1% of average load 0.119210 LDB: TIME 15283.9 LOAD: AVG 0.11921 MAX 0.1638 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.953 MB LDB: TIME 15283.9 LOAD: AVG 0.11921 MAX 0.1638 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: TIME 15283.9 LOAD: AVG 0.11921 MAX 0.1638 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.027 MB LDB: ============== END OF LOAD BALANCING =============== 15283.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15283.9 PRESSURE: 5873000 109.613 -124.563 20.4024 -124.562 -170.095 -111.818 20.4018 -111.817 191.151 GPRESSURE: 5873000 164.052 -67.0389 78.1216 -200.621 -130.619 -92.1924 5.19765 -119.41 181.012 PRESSAVG: 5873000 11.2601 -9.78168 9.91129 -9.78169 9.27024 -26.0525 9.91132 -26.0525 -16.8064 GPRESSAVG: 5873000 11.3357 -9.63743 9.73237 -9.81516 9.42471 -25.4931 9.82093 -26.2647 -16.9887 TIMING: 5873000 CPU: 15282.2, 0.00258122/step Wall: 15282.2, 0.00258122/step, 2.95908 hours remaining, 211.476562 MB of memory in use. ENERGY: 5873000 567.8801 1775.1715 1758.3574 98.3124 -212386.6926 18331.7135 0.0000 0.0000 34610.2684 -155244.9892 300.1582 -189855.2576 -155155.0205 298.8547 43.5563 71.4815 562657.2180 1.2413 1.2572 PRESSURE: 5874000 -48.6779 -60.3604 215.24 -60.3593 -295.179 -23.9421 215.241 -23.9435 182.23 GPRESSURE: 5874000 16.4712 26.6046 223.676 -46.0454 -252.301 -35.6198 196.876 21.0916 159.296 PRESSAVG: 5874000 -4.54702 -4.6846 34.2006 -4.68463 -18.723 -2.1481 34.2006 -2.14812 8.85774 GPRESSAVG: 5874000 -4.58709 -5.18163 34.6053 -4.13034 -18.7307 -2.77194 33.9567 -1.59385 8.76889 TIMING: 5874000 CPU: 15284.7, 0.00256003/step Wall: 15284.7, 0.00256003/step, 2.93408 hours remaining, 211.476562 MB of memory in use. ENERGY: 5874000 581.0262 1798.0568 1746.9416 94.9361 -212125.0148 18187.1641 0.0000 0.0000 34462.6467 -155254.2434 298.8779 -189716.8901 -155157.0056 299.6230 -53.8754 -25.5113 562223.1762 -4.8041 -4.8496 PRESSURE: 5875000 -278.898 -31.8333 -74.3377 -31.8333 -256.502 122.551 -74.3382 122.55 -145.684 GPRESSURE: 5875000 -253.922 -24.7189 -102.522 23.248 -245.318 190.377 -87.3577 119.375 -94.5571 PRESSAVG: 5875000 3.53917 34.6965 0.768155 34.6965 2.46479 4.3951 0.768144 4.39508 -15.6643 GPRESSAVG: 5875000 3.40463 35.0429 0.647618 34.136 2.41173 5.07363 0.795164 3.91387 -15.4163 TIMING: 5875000 CPU: 15287.3, 0.00255031/step Wall: 15287.3, 0.00255031/step, 2.92223 hours remaining, 211.476562 MB of memory in use. ENERGY: 5875000 586.0682 1835.0773 1679.9185 92.4214 -212245.7760 17977.9038 0.0000 0.0000 34553.5247 -155520.8621 299.6661 -190074.3869 -155426.8437 299.3778 -227.0278 -197.9325 564067.1796 -3.2201 -3.2000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5875000 WRITING COORDINATES TO DCD FILE MD.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 334.426 31.838 166.164 31.8375 44.6207 -179.456 166.164 -179.456 107.502 GPRESSURE: 5876000 347.307 4.30338 193.817 -25.1186 65.3856 -220.094 105.627 -106.953 173.452 PRESSAVG: 5876000 47.6041 26.0167 -7.28313 26.0167 -12.0026 -5.54451 -7.28313 -5.54455 -15.9532 GPRESSAVG: 5876000 47.5103 26.1405 -7.10246 25.8752 -11.8247 -6.0868 -7.1909 -5.52261 -16.0555 TIMING: 5876000 CPU: 15289.9, 0.00261407/step Wall: 15289.9, 0.00261407/step, 2.99456 hours remaining, 211.601562 MB of memory in use. ENERGY: 5876000 611.2013 1768.1505 1728.4010 112.9262 -212846.5646 18675.0375 0.0000 0.0000 34767.2307 -155183.6173 301.5195 -189950.8481 -155094.2301 299.1172 162.1831 195.3816 561771.1224 6.5494 6.5434 LDB: ============= START OF LOAD BALANCING ============== 15293.9 LDB: ============== END OF LOAD BALANCING =============== 15293.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15293.9 LDB: ============= START OF LOAD BALANCING ============== 15294.2 LDB: Largest compute 5840 load 0.024237 is 20.3% of average load 0.119270 LDB: Average compute 0.001343 is 1.1% of average load 0.119270 LDB: TIME 15294.2 LOAD: AVG 0.11927 MAX 0.162372 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.676 MB LDB: TIME 15294.2 LOAD: AVG 0.11927 MAX 0.162372 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: TIME 15294.2 LOAD: AVG 0.11927 MAX 0.162372 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: ============== END OF LOAD BALANCING =============== 15294.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15294.2 PRESSURE: 5877000 161.092 -50.236 -51.356 -50.2359 77.4308 -26.5171 -51.3568 -26.5169 156.077 GPRESSURE: 5877000 172.908 -72.6992 -33.6614 -12.8584 60.8088 -23.3408 -58.1123 -75.8868 266.277 PRESSAVG: 5877000 2.26228 -8.00834 16.1527 -8.00834 28.5598 -34.1311 16.1527 -34.1311 -23.0221 GPRESSAVG: 5877000 2.14479 -7.85791 15.4592 -7.79284 28.5443 -34.0081 15.9474 -33.5144 -23.005 TIMING: 5877000 CPU: 15292.5, 0.0025755/step Wall: 15292.5, 0.0025755/step, 2.94966 hours remaining, 211.296875 MB of memory in use. ENERGY: 5877000 615.9863 1763.1049 1741.8969 99.9009 -212569.0507 18456.8137 0.0000 0.0000 34450.6925 -155440.6555 298.7743 -189891.3480 -155343.5330 299.2469 131.5334 166.6645 560350.2191 2.6000 2.5614 PRESSURE: 5878000 -8.83758 25.474 27.7002 25.4735 45.6931 -85.0098 27.6997 -85.0106 129.168 GPRESSURE: 5878000 -12.0546 59.9439 61.3304 109.305 71.4608 -95.3067 -13.3728 -39.0764 213.961 PRESSAVG: 5878000 -18.9048 -7.5387 5.01969 -7.53871 10.4618 1.06509 5.01971 1.06511 21.8302 GPRESSAVG: 5878000 -19.0399 -7.46431 5.10173 -7.65449 10.6175 1.15297 5.17596 0.856287 21.6806 TIMING: 5878000 CPU: 15295, 0.0025696/step Wall: 15295, 0.0025696/step, 2.94219 hours remaining, 211.296875 MB of memory in use. ENERGY: 5878000 565.5815 1772.7346 1712.1041 101.5600 -212412.4478 18396.6776 0.0000 0.0000 34270.1753 -155593.6147 297.2087 -189863.7900 -155501.3178 299.0992 55.3412 91.1224 561060.4264 4.4624 4.4194 PRESSURE: 5879000 54.7563 71.6602 291.112 71.6611 133.971 -30.9848 291.11 -30.9863 -72.7148 GPRESSURE: 5879000 97.6723 13.5685 331.392 80.5388 169.606 -29.835 248.808 -43.8811 -42.1101 PRESSAVG: 5879000 -27.9783 29.9139 6.93104 29.9138 26.1947 18.8713 6.93102 18.8714 7.63134 GPRESSAVG: 5879000 -28.0117 29.3142 7.38775 30.0921 26.08 18.755 6.58756 18.9953 7.70796 TIMING: 5879000 CPU: 15297.6, 0.0025601/step Wall: 15297.6, 0.0025601/step, 2.93061 hours remaining, 211.296875 MB of memory in use. ENERGY: 5879000 596.6452 1751.4836 1759.4618 103.5246 -212741.9705 18462.9978 0.0000 0.0000 34357.8636 -155709.9939 297.9692 -190067.8575 -155624.6268 298.4426 38.6707 75.0561 562578.7395 1.9493 1.9254 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5880000 WRITING COORDINATES TO RESTART FILE AT STEP 5880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5880000 -207.213 -18.6098 11.7818 -18.6092 38.4188 46.133 11.7813 46.133 -38.551 GPRESSURE: 5880000 -202.689 47.0489 23.9814 -19.3471 146.672 52.8646 -56.2767 49.1986 -45.7048 PRESSAVG: 5880000 -7.81104 19.0877 16.9279 19.0877 2.21252 -1.21028 16.9279 -1.21023 0.933376 GPRESSAVG: 5880000 -7.80894 19.2582 16.941 18.9826 2.27733 -0.919064 17.3387 -1.64052 1.09181 TIMING: 5880000 CPU: 15300.2, 0.00257413/step Wall: 15300.2, 0.00257413/step, 2.94595 hours remaining, 211.421875 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: 5880000 601.8370 1812.3260 1721.8692 108.3576 -212394.8363 18204.1379 0.0000 0.0000 34285.3756 -155660.9330 297.3406 -189946.3087 -155566.4433 298.1939 -69.1151 -33.9072 561118.7507 -1.5550 -1.4799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5880000 WRITING VELOCITIES TO RESTART FILE AT STEP 5880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15304.2 LDB: ============== END OF LOAD BALANCING =============== 15304.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15304.2 LDB: ============= START OF LOAD BALANCING ============== 15304.5 LDB: Largest compute 5840 load 0.023818 is 20.0% of average load 0.119239 LDB: Average compute 0.001333 is 1.1% of average load 0.119239 LDB: TIME 15304.5 LOAD: AVG 0.119239 MAX 0.162378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 15304.5 LOAD: AVG 0.119239 MAX 0.162378 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: TIME 15304.5 LOAD: AVG 0.119239 MAX 0.162378 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: ============== END OF LOAD BALANCING =============== 15304.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15304.5 PRESSURE: 5881000 -301.114 -1.87285 -18.5184 -1.87322 -179.614 46.2509 -18.5176 46.2518 -372.193 GPRESSURE: 5881000 -289.208 53.519 -0.388652 -10.5801 -169.474 42.7776 -66.2741 14.4657 -304.353 PRESSAVG: 5881000 -8.73852 27.7758 5.21123 27.7758 -21.264 -45.0036 5.21126 -45.0036 32.8744 GPRESSAVG: 5881000 -8.56022 27.5918 4.64816 28.0251 -21.5099 -44.723 5.34953 -45.2874 32.9702 TIMING: 5881000 CPU: 15302.8, 0.00258516/step Wall: 15302.8, 0.00258516/step, 2.95785 hours remaining, 210.585938 MB of memory in use. ENERGY: 5881000 605.9020 1824.1491 1743.7618 114.4499 -211998.1756 17828.4287 0.0000 0.0000 34107.3086 -155774.1756 295.7963 -189881.4842 -155686.1388 298.0184 -284.3073 -254.3450 563029.7184 0.9573 0.9667 PRESSURE: 5882000 -107.872 124.248 33.9437 124.25 131.778 -149.082 33.9435 -149.083 230.618 GPRESSURE: 5882000 -39.2558 146.902 28.6806 98.9672 119.686 -97.0016 -6.59542 -162.41 268.015 PRESSAVG: 5882000 -9.6092 43.805 -9.00639 43.805 13.5438 -8.55016 -9.00635 -8.5502 -11.487 GPRESSAVG: 5882000 -10.0321 44.1984 -8.89037 43.5057 13.773 -8.83923 -9.05508 -8.17685 -11.3661 TIMING: 5882000 CPU: 15305.3, 0.00257078/step Wall: 15305.3, 0.00257078/step, 2.94069 hours remaining, 210.789062 MB of memory in use. ENERGY: 5882000 599.7907 1772.4857 1736.6916 97.9198 -212105.9317 18200.7357 0.0000 0.0000 34441.8300 -155256.4782 298.6974 -189698.3082 -155159.7512 298.9614 84.8413 116.1482 561251.7728 -2.5174 -2.5417 PRESSURE: 5883000 -203.227 109.251 68.547 109.25 265.081 219.974 68.5469 219.974 240.952 GPRESSURE: 5883000 -190.84 75.6408 -22.1147 173.798 293.808 241.719 94.8044 187.958 291.261 PRESSAVG: 5883000 -28.784 31.6668 -3.97357 31.6668 49.2542 19.9635 -3.97356 19.9635 -9.33345 GPRESSAVG: 5883000 -28.6213 30.9244 -3.78261 32.0654 49.2847 20.0968 -4.29668 19.8816 -9.52151 TIMING: 5883000 CPU: 15307.9, 0.00256549/step Wall: 15307.9, 0.00256549/step, 2.93393 hours remaining, 210.789062 MB of memory in use. ENERGY: 5883000 612.3909 1710.8952 1725.4617 108.0505 -212371.0788 18411.6235 0.0000 0.0000 34384.5372 -155418.1197 298.2005 -189802.6569 -155332.4327 300.0164 100.9356 131.4095 560630.5110 3.7122 3.7140 PRESSURE: 5884000 52.825 -11.5436 47.1118 -11.5433 25.6018 -142.482 47.1115 -142.481 -34.663 GPRESSURE: 5884000 21.888 -18.0941 -1.08923 16.0298 72.1418 -104.095 58.6433 -155.891 39.9552 PRESSAVG: 5884000 -13.4548 6.2069 19.3224 6.20688 -4.31522 19.0036 19.3224 19.0036 18.9294 GPRESSAVG: 5884000 -13.501 6.90735 19.4212 5.99186 -4.48144 18.8438 19.4631 19.2654 18.9662 TIMING: 5884000 CPU: 15310.5, 0.00256118/step Wall: 15310.5, 0.00256118/step, 2.92828 hours remaining, 210.789062 MB of memory in use. ENERGY: 5884000 596.3067 1822.7446 1734.7373 94.6397 -212586.6967 18428.8354 0.0000 0.0000 34420.2663 -155489.1667 298.5104 -189909.4330 -155393.7121 298.7774 14.5879 44.6617 561888.2285 0.3865 0.3279 LDB: ============= START OF LOAD BALANCING ============== 15314.5 LDB: ============== END OF LOAD BALANCING =============== 15314.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15314.5 LDB: ============= START OF LOAD BALANCING ============== 15314.8 LDB: Largest compute 5840 load 0.022222 is 18.6% of average load 0.119275 LDB: Average compute 0.001336 is 1.1% of average load 0.119275 LDB: TIME 15314.8 LOAD: AVG 0.119275 MAX 0.16135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.359 MB LDB: TIME 15314.8 LOAD: AVG 0.119275 MAX 0.16135 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: TIME 15314.8 LOAD: AVG 0.119275 MAX 0.16135 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15314.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 15314.8 Info: useSync: 0 useProxySync: 0 WRITING COORDINATES TO DCD FILE MD.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: 5885000 -236.818 148.106 -24.9426 148.106 -251.966 -125.314 -24.9421 -125.313 -18.1025 GPRESSURE: 5885000 -180.323 153.4 28.1143 168.919 -226.707 -81.8528 -61.9135 -170.382 0.593659 PRESSAVG: 5885000 4.95637 17.6433 -16.2945 17.6433 -23.7245 -21.7558 -16.2945 -21.7558 6.35208 GPRESSAVG: 5885000 5.17008 18.0467 -16.45 17.3364 -23.6246 -22.0155 -16.4029 -22.1509 6.21907 TIMING: 5885000 CPU: 15313.1, 0.00259324/step Wall: 15313.1, 0.00259324/step, 2.96421 hours remaining, 211.554688 MB of memory in use. ENERGY: 5885000 618.6424 1771.7592 1696.1902 93.9260 -211864.6758 17962.9235 0.0000 0.0000 34420.3591 -155300.8754 298.5112 -189721.2345 -155208.1907 299.5035 -168.9622 -135.4790 562556.4145 -4.1387 -4.0785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5885000 PRESSURE: 5886000 -17.8161 -72.1054 86.8422 -72.1066 -119.286 159.868 86.8434 159.868 -285.156 GPRESSURE: 5886000 -11.8006 -91.3075 48.9733 -119.409 -52.4342 72.3664 96.2125 112.48 -245.054 PRESSAVG: 5886000 4.06012 10.9988 -5.80382 10.9989 -31.1475 -24.5686 -5.80383 -24.5686 22.1871 GPRESSAVG: 5886000 4.12906 10.5093 -5.80038 11.8467 -31.3174 -24.0296 -5.40181 -24.6371 22.371 TIMING: 5886000 CPU: 15315.6, 0.00256674/step Wall: 15315.6, 0.00256674/step, 2.93321 hours remaining, 211.554688 MB of memory in use. ENERGY: 5886000 585.0905 1805.5953 1733.4344 93.9793 -211780.9893 17835.7784 0.0000 0.0000 34356.5433 -155370.5681 297.9578 -189727.1114 -155281.3704 298.5068 -140.7528 -103.0964 561752.9694 -1.6334 -1.6058 PRESSURE: 5887000 -53.0478 92.1985 -107.51 92.1993 -270.834 -63.2111 -107.511 -63.213 -206.482 GPRESSURE: 5887000 -38.1702 205.366 -103.178 -11.796 -193.677 -187.358 -165.696 -49.7502 -198.405 PRESSAVG: 5887000 -33.886 -3.86206 3.40729 -3.86206 23.3573 -17.3952 3.40731 -17.3952 -2.77393 GPRESSAVG: 5887000 -33.823 -3.28532 3.59978 -4.34744 23.354 -18.1772 3.13124 -17.1724 -2.74842 TIMING: 5887000 CPU: 15318.2, 0.00255998/step Wall: 15318.2, 0.00255998/step, 2.92478 hours remaining, 211.554688 MB of memory in use. ENERGY: 5887000 566.4065 1806.1162 1744.1860 104.6351 -212192.1436 18024.5805 0.0000 0.0000 34482.2828 -155463.9365 299.0482 -189946.2193 -155369.5046 298.9708 -176.7879 -143.4173 564226.4783 -4.4342 -4.4058 PRESSURE: 5888000 137.681 106.297 -125.758 106.296 134.768 50.1884 -125.759 50.1872 -10.3977 GPRESSURE: 5888000 225.594 132.574 -139.088 95.5294 189.941 24.9938 -55.4263 46.6209 -36.1085 PRESSAVG: 5888000 -8.46184 15.6961 2.94853 15.6961 24.0959 -7.01573 2.94851 -7.01573 -19.9956 GPRESSAVG: 5888000 -8.43748 15.5775 2.65428 15.6291 24.1075 -6.41728 3.01863 -7.09716 -20.1757 TIMING: 5888000 CPU: 15320.8, 0.00256856/step Wall: 15320.8, 0.00256856/step, 2.93386 hours remaining, 211.554688 MB of memory in use. ENERGY: 5888000 611.3619 1826.5662 1739.7189 106.0463 -212481.0896 18486.3683 0.0000 0.0000 34323.2679 -155387.7603 297.6692 -189711.0281 -155296.7277 298.7426 87.3506 126.4758 562585.5905 -1.4538 -1.5019 LDB: ============= START OF LOAD BALANCING ============== 15324.8 LDB: ============== END OF LOAD BALANCING =============== 15324.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15324.8 LDB: ============= START OF LOAD BALANCING ============== 15325 LDB: Largest compute 5840 load 0.024318 is 20.4% of average load 0.119205 LDB: Average compute 0.001339 is 1.1% of average load 0.119205 LDB: TIME 15325.1 LOAD: AVG 0.119205 MAX 0.16425 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.848 MB LDB: TIME 15325.1 LOAD: AVG 0.119205 MAX 0.16425 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 15325.1 LOAD: AVG 0.119205 MAX 0.16425 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15325.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15325.1 PRESSURE: 5889000 152.967 12.7844 145.266 12.7852 -45.2291 -111.657 145.267 -111.657 -196.086 GPRESSURE: 5889000 161.357 27.225 156.852 -22.0027 -44.0491 -75.0336 136.367 -113.229 -101.321 PRESSAVG: 5889000 10.0608 -11.1825 -8.14362 -11.1825 -23.5628 -4.24338 -8.14363 -4.24334 4.37833 GPRESSAVG: 5889000 10.3199 -11.2297 -8.02504 -11.441 -23.5325 -4.10287 -8.07028 -4.27878 4.29347 TIMING: 5889000 CPU: 15323.3, 0.00258011/step Wall: 15323.3, 0.00258011/step, 2.94635 hours remaining, 209.761719 MB of memory in use. ENERGY: 5889000 586.7226 1773.8367 1718.3112 99.2743 -212436.0101 18218.8041 0.0000 0.0000 34619.0529 -155420.0083 300.2344 -190039.0612 -155321.2947 299.3888 -29.4496 5.3290 561048.1089 -3.0412 -2.9730 PRESSURE: 5890000 -130.031 145.247 -39.2935 145.247 -153.256 27.1735 -39.2938 27.1746 -177.248 GPRESSURE: 5890000 -108.65 110.261 -27.0697 134.625 -110.638 89.6306 -88.6793 33.4053 -122.404 PRESSAVG: 5890000 10.1143 -7.7578 -8.99102 -7.75779 41.9884 -7.15275 -8.99104 -7.1527 -16.6314 GPRESSAVG: 5890000 10.0748 -7.73888 -9.19339 -7.97733 42.1984 -7.18581 -8.78042 -7.47866 -16.7751 TIMING: 5890000 CPU: 15325.9, 0.00256505/step Wall: 15325.9, 0.00256505/step, 2.92843 hours remaining, 209.761719 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: 5890000 609.9924 1761.9253 1753.9118 103.6948 -212007.7552 18038.9861 0.0000 0.0000 34417.0395 -155322.2052 298.4824 -189739.2447 -155223.7037 298.7443 -153.5118 -113.8972 562028.0089 11.8238 11.8327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5890000 WRITING VELOCITIES TO RESTART FILE AT STEP 5890000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5890000 WRITING COORDINATES TO RESTART FILE AT STEP 5890000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5891000 -132.192 163.3 -10.084 163.3 -359.189 20.713 -10.084 20.7137 -31.4713 GPRESSURE: 5891000 -121.677 81.7805 81.9442 106.721 -262.849 49.9785 -98.3243 -9.72226 -32.1381 PRESSAVG: 5891000 17.5074 20.6452 8.99541 20.6452 -21.6078 42.3024 8.99544 42.3024 6.31242 GPRESSAVG: 5891000 17.4068 20.2115 9.00425 20.8499 -21.5235 42.0662 8.69713 42.9079 6.38219 TIMING: 5891000 CPU: 15329.1, 0.00315754/step Wall: 15329.1, 0.00315754/step, 3.60398 hours remaining, 209.761719 MB of memory in use. ENERGY: 5891000 618.5122 1799.8003 1721.4824 102.5854 -211631.6748 17905.7982 0.0000 0.0000 34385.8715 -155097.6249 298.2121 -189483.4963 -155004.3986 299.8682 -174.2840 -138.8880 563867.2273 0.7373 0.7552 PRESSURE: 5892000 -97.4428 8.18862 -18.6967 8.18957 113.497 -75.5324 -18.6958 -75.5326 -98.5552 GPRESSURE: 5892000 -23.1782 108.052 -18.8011 -90.5803 130.68 -24.2226 5.27741 -83.8779 -91.7477 PRESSAVG: 5892000 -11.8166 -5.79677 22.4636 -5.79676 29.8775 -28.5426 22.4636 -28.5425 -27.8549 GPRESSAVG: 5892000 -11.8157 -6.18256 22.2657 -5.65764 30.2617 -28.5427 22.2555 -28.6324 -28.0193 TIMING: 5892000 CPU: 15331.6, 0.00256886/step Wall: 15331.6, 0.00256886/step, 2.93136 hours remaining, 209.761719 MB of memory in use. ENERGY: 5892000 632.6512 1848.9517 1720.6166 101.5212 -212441.9543 18496.5249 0.0000 0.0000 34481.0118 -155160.6769 299.0372 -189641.6887 -155062.3492 299.7360 -27.5004 5.2513 563186.8236 -3.2646 -3.1911 LDB: ============= START OF LOAD BALANCING ============== 15335.7 LDB: ============== END OF LOAD BALANCING =============== 15335.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15335.7 LDB: ============= START OF LOAD BALANCING ============== 15335.9 LDB: Largest compute 5840 load 0.023678 is 19.9% of average load 0.119244 LDB: Average compute 0.001338 is 1.1% of average load 0.119244 LDB: TIME 15335.9 LOAD: AVG 0.119244 MAX 0.163641 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 15335.9 LOAD: AVG 0.119244 MAX 0.163641 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.008 MB LDB: TIME 15335.9 LOAD: AVG 0.119244 MAX 0.163641 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.008 MB LDB: ============== END OF LOAD BALANCING =============== 15335.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15335.9 PRESSURE: 5893000 13.3834 -119.774 36.0441 -119.773 -72.6625 145.863 36.0446 145.863 176.805 GPRESSURE: 5893000 71.3874 -37.848 51.501 -91.4965 -78.0167 86.7818 103.257 138.729 228.823 PRESSAVG: 5893000 5.70087 -0.344431 9.4874 -0.344424 -3.80339 14.3096 9.48742 14.3096 14.3031 GPRESSAVG: 5893000 5.88005 0.25538 9.16946 -0.538442 -3.95469 14.3552 9.9046 14.4317 14.3043 TIMING: 5893000 CPU: 15334.2, 0.00258163/step Wall: 15334.2, 0.00258163/step, 2.9452 hours remaining, 211.296875 MB of memory in use. ENERGY: 5893000 579.2031 1798.9429 1719.0779 108.3055 -212709.6041 18351.2864 0.0000 0.0000 34831.4165 -155321.3719 302.0761 -190152.7884 -155223.1156 299.1408 39.1753 74.0647 560092.1491 5.4002 5.4099 PRESSURE: 5894000 -20.1973 -132.438 25.346 -132.44 125.326 -22.4437 25.3459 -22.4435 -137.086 GPRESSURE: 5894000 71.1586 -159.546 9.96782 -44.3339 107.37 -158.722 -17.0468 48.5533 -113.632 PRESSAVG: 5894000 -14.0739 -9.49462 2.76712 -9.49465 -5.67411 -33.5428 2.76713 -33.5428 20.7695 GPRESSAVG: 5894000 -14.2551 -9.9624 3.10755 -9.45916 -5.77625 -33.0896 2.54236 -33.9228 20.9116 TIMING: 5894000 CPU: 15336.8, 0.00256517/step Wall: 15336.8, 0.00256517/step, 2.92571 hours remaining, 211.296875 MB of memory in use. ENERGY: 5894000 578.3587 1762.4574 1714.5065 92.3689 -212253.0127 18259.9442 0.0000 0.0000 34524.6973 -155320.6797 299.4161 -189845.3769 -155222.8459 299.3290 -10.6526 21.6323 562334.2256 0.3405 0.2934 PRESSURE: 5895000 16.3813 -75.0953 -118.19 -75.0954 -140.859 16.6677 -118.19 16.6674 -303.197 GPRESSURE: 5895000 43.6381 -137.546 -95.6641 -63.1117 -92.1259 27.799 -265.835 54.4735 -296.556 PRESSAVG: 5895000 -31.5564 9.93562 -0.113199 9.93562 7.42585 -15.6988 -0.113187 -15.6989 20.6464 GPRESSAVG: 5895000 -31.352 10.6276 0.262813 9.83903 7.65595 -16.0171 -0.425938 -15.2595 20.1378 TIMING: 5895000 CPU: 15339.3, 0.00256242/step Wall: 15339.3, 0.00256242/step, 2.92187 hours remaining, 211.296875 MB of memory in use. ENERGY: 5895000 606.5562 1787.2772 1743.7660 104.6660 -212117.2608 18127.3824 0.0000 0.0000 34387.5615 -155360.0513 298.2268 -189747.6129 -155267.9534 299.6667 -142.5582 -115.0145 563587.6878 -1.1614 -1.1861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5895000 WRITING VELOCITIES TO RESTART FILE AT STEP 5895000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5895000 WRITING COORDINATES TO RESTART FILE AT STEP 5895000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5896000 51.0508 76.3887 -109.464 76.3893 145.471 49.5172 -109.464 49.5181 -254.765 GPRESSURE: 5896000 42.8121 9.98746 -114.079 69.2571 228.362 15.0199 -133.917 -12.3389 -236.227 PRESSAVG: 5896000 -12.6914 -15.5942 -21.4693 -15.5942 -3.57669 -14.2736 -21.4693 -14.2735 29.8081 GPRESSAVG: 5896000 -12.8952 -15.4636 -21.626 -15.8783 -3.67592 -13.93 -21.6521 -14.7387 30.1173 TIMING: 5896000 CPU: 15341.9, 0.00258743/step Wall: 15341.9, 0.00258743/step, 2.94967 hours remaining, 211.296875 MB of memory in use. ENERGY: 5896000 595.1713 1773.8736 1731.2912 98.5228 -212338.0003 18324.3891 0.0000 0.0000 34767.9366 -155046.8156 301.5256 -189814.7522 -154945.8398 299.6447 -19.4146 11.6490 563123.3820 4.5134 4.5154 LDB: ============= START OF LOAD BALANCING ============== 15346 LDB: ============== END OF LOAD BALANCING =============== 15346 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15346 LDB: ============= START OF LOAD BALANCING ============== 15346.2 LDB: Largest compute 5840 load 0.023281 is 19.5% of average load 0.119207 LDB: Average compute 0.001335 is 1.1% of average load 0.119207 LDB: TIME 15346.2 LOAD: AVG 0.119207 MAX 0.159591 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 15346.2 LOAD: AVG 0.119207 MAX 0.159591 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 15346.2 LOAD: AVG 0.119207 MAX 0.159591 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15346.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15346.2 PRESSURE: 5897000 363.676 75.1801 -26.9426 75.1798 68.4547 -100.241 -26.9429 -100.241 116.417 GPRESSURE: 5897000 407.726 89.7419 6.15631 52.8429 111.689 -44.1021 36.5472 -128.478 133.882 PRESSAVG: 5897000 21.0078 -7.64111 -20.1104 -7.64114 -4.02645 16.9615 -20.1103 16.9615 -17.6166 GPRESSAVG: 5897000 21.1193 -8.27829 -20.0729 -7.32654 -3.81204 16.672 -19.6164 16.8544 -17.8958 TIMING: 5897000 CPU: 15344.5, 0.00258194/step Wall: 15344.5, 0.00258194/step, 2.94269 hours remaining, 210.582031 MB of memory in use. ENERGY: 5897000 581.1672 1816.5288 1748.7479 96.0789 -211985.6557 18318.9461 0.0000 0.0000 34275.7375 -155148.4493 297.2570 -189424.1868 -155062.2090 299.9409 182.8492 217.7653 561703.3078 -0.2117 -0.1962 PRESSURE: 5898000 18.2202 -179.598 110.381 -179.597 37.0102 -91.6633 110.381 -91.6649 51.6282 GPRESSURE: 5898000 103.031 -265.707 129.203 -79.7232 23.7716 -41.8071 205.53 -188.515 94.7036 PRESSAVG: 5898000 -34.8704 11.4421 -17.757 11.4421 21.477 16.6974 -17.757 16.6974 27.2034 GPRESSAVG: 5898000 -34.9667 11.4415 -17.4734 11.4135 21.4714 16.7461 -17.7662 16.9667 27.4828 TIMING: 5898000 CPU: 15347.1, 0.00256162/step Wall: 15347.1, 0.00256162/step, 2.91882 hours remaining, 210.582031 MB of memory in use. ENERGY: 5898000 600.1321 1828.8889 1742.6194 100.9417 -212002.2505 18080.3850 0.0000 0.0000 34691.3718 -154957.9116 300.8616 -189649.2834 -154866.0621 300.2073 35.6195 73.8353 561454.8454 4.6033 4.6625 PRESSURE: 5899000 -118.518 -11.052 37.7902 -11.0521 -45.5632 -2.86666 37.7907 -2.8675 -15.595 GPRESSURE: 5899000 -49.2053 0.793784 -33.8936 23.994 -1.6613 -87.4512 -2.39736 51.4695 -29.2606 PRESSAVG: 5899000 17.7976 5.94489 -38.2733 5.94492 -3.28192 -10.1796 -38.2733 -10.1797 -17.338 GPRESSAVG: 5899000 17.849 6.06363 -38.8479 6.33845 -3.06467 -10.1689 -38.1901 -10.0775 -17.4798 TIMING: 5899000 CPU: 15349.6, 0.00256781/step Wall: 15349.6, 0.00256781/step, 2.92516 hours remaining, 210.582031 MB of memory in use. ENERGY: 5899000 605.4129 1841.0353 1714.9323 90.7739 -212205.7835 18194.8101 0.0000 0.0000 34571.1309 -155187.6882 299.8188 -189758.8191 -155091.5251 300.3128 -59.8919 -26.7091 562290.4136 -0.9407 -0.8985 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5900000 WRITING COORDINATES TO RESTART FILE AT STEP 5900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5900000 -131.929 -42.428 66.7189 -42.4272 -43.3245 50.9636 66.719 50.9637 -66.8749 GPRESSURE: 5900000 -75.6291 -114.407 62.9897 -9.60348 -58.0576 33.2723 197.03 20.2137 -3.73631 PRESSAVG: 5900000 -28.0731 -3.60924 -23.0955 -3.60924 33.2355 -4.80511 -23.0955 -4.80509 9.6247 GPRESSAVG: 5900000 -28.2559 -3.90496 -22.9582 -4.33714 33.2664 -4.90598 -22.9522 -4.71305 9.59836 TIMING: 5900000 CPU: 15352.2, 0.00258331/step Wall: 15352.2, 0.00258331/step, 2.94211 hours remaining, 210.582031 MB of memory 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 569.0382 1810.3804 1739.5728 98.2126 -212477.6828 18127.6363 0.0000 0.0000 34480.5520 -155652.2905 299.0332 -190132.8425 -155555.2941 299.4028 -80.7096 -45.8077 561753.7829 4.9290 4.8696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5900000 WRITING VELOCITIES TO RESTART FILE AT STEP 5900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15356.3 LDB: ============== END OF LOAD BALANCING =============== 15356.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15356.3 LDB: ============= START OF LOAD BALANCING ============== 15356.5 LDB: Largest compute 5840 load 0.023533 is 19.7% of average load 0.119229 LDB: Average compute 0.001340 is 1.1% of average load 0.119229 LDB: TIME 15356.5 LOAD: AVG 0.119229 MAX 0.160631 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.176 MB LDB: TIME 15356.5 LOAD: AVG 0.119229 MAX 0.160631 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.379 MB LDB: TIME 15356.5 LOAD: AVG 0.119229 MAX 0.160631 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15356.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15356.5 PRESSURE: 5901000 -57.4982 4.3259 30.0228 4.32535 99.8357 59.689 30.0234 59.6903 -57.2575 GPRESSURE: 5901000 -17.5163 43.499 -8.60145 88.4296 109.517 44.4742 97.3204 57.8429 -9.2824 PRESSAVG: 5901000 -15.9606 -1.85861 20.0976 -1.85862 11.8016 -19.7828 20.0976 -19.7828 6.73944 GPRESSAVG: 5901000 -15.6558 -1.89306 20.1314 -1.13524 11.7298 -19.5887 19.7221 -20.2734 6.82774 TIMING: 5901000 CPU: 15354.8, 0.00258619/step Wall: 15354.8, 0.00258619/step, 2.94466 hours remaining, 212.628906 MB of memory in use. ENERGY: 5901000 604.8395 1802.0713 1752.7134 100.2007 -212470.5465 18234.2770 0.0000 0.0000 34466.9534 -155509.4912 298.9153 -189976.4446 -155409.9940 298.5475 -4.9733 27.5727 562319.2839 0.8601 0.9672 PRESSURE: 5902000 28.0278 -108.05 -52.3309 -108.05 -81.6093 -29.8515 -52.3312 -29.851 16.0917 GPRESSURE: 5902000 41.9702 -66.6707 -17.9022 -82.0083 -69.2801 10.6358 -72.36 -81.5068 80.2301 PRESSAVG: 5902000 11.911 -3.62845 -0.365925 -3.62843 17.0731 6.2062 -0.365924 6.20619 -25.5965 GPRESSAVG: 5902000 12.0452 -3.03925 -0.056127 -4.08815 17.1402 5.92167 -1.14975 6.39438 -25.7632 TIMING: 5902000 CPU: 15357.4, 0.00256747/step Wall: 15357.4, 0.00256747/step, 2.92264 hours remaining, 212.699219 MB of memory in use. ENERGY: 5902000 591.7903 1765.4586 1746.8631 111.2197 -212366.4446 18347.1183 0.0000 0.0000 34469.9336 -155334.0610 298.9411 -189803.9946 -155241.0183 298.9984 -12.4966 17.6401 563383.7607 1.1292 1.1408 PRESSURE: 5903000 -16.0952 37.6654 -62.8537 37.6669 133.332 25.9918 -62.8531 25.9915 -24.8537 GPRESSURE: 5903000 57.3039 -17.7416 -49.0177 4.33266 163.247 26.0163 -108.702 -5.65966 -32.7378 PRESSAVG: 5903000 72.3483 14.7912 0.737204 14.7912 -17.612 -14.0981 0.737204 -14.0981 -50.0323 GPRESSAVG: 5903000 72.3254 15.0336 0.780575 14.9987 -17.6646 -14.1081 1.03851 -14.0205 -50.0014 TIMING: 5903000 CPU: 15359.9, 0.00256887/step Wall: 15359.9, 0.00256887/step, 2.92352 hours remaining, 212.699219 MB of memory in use. ENERGY: 5903000 567.0680 1849.6118 1730.0014 106.6590 -212451.6667 18296.1720 0.0000 0.0000 34381.0916 -155521.0629 298.1707 -189902.1544 -155433.3335 299.1931 30.7942 62.6042 561678.4586 1.5680 1.5531 PRESSURE: 5904000 212.229 44.6432 -21.2693 44.6443 41.2656 39.0326 -21.2691 39.0308 187.339 GPRESSURE: 5904000 242.211 55.6061 51.7404 147.37 69.162 17.7419 65.2628 6.28913 245.811 PRESSAVG: 5904000 -3.31172 5.61264 0.146867 5.61261 25.8894 -13.146 0.146851 -13.146 -40.1723 GPRESSAVG: 5904000 -3.3216 5.65606 -0.0618543 5.37266 25.7232 -13.1592 0.190881 -12.7408 -39.9961 TIMING: 5904000 CPU: 15362.5, 0.0025669/step Wall: 15362.5, 0.0025669/step, 2.92056 hours remaining, 212.699219 MB of memory in use. ENERGY: 5904000 635.9845 1807.7620 1724.9281 93.0603 -212865.0476 18680.9137 0.0000 0.0000 34512.1445 -155410.2544 299.3072 -189922.3989 -155321.3555 299.4185 146.9445 185.7279 560367.5452 -5.8649 -5.8648 LDB: ============= START OF LOAD BALANCING ============== 15366.5 LDB: ============== END OF LOAD BALANCING =============== 15366.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15366.5 LDB: ============= START OF LOAD BALANCING ============== 15366.8 LDB: Largest compute 5840 load 0.022971 is 19.3% of average load 0.119240 LDB: Average compute 0.001340 is 1.1% of average load 0.119240 LDB: TIME 15366.8 LOAD: AVG 0.11924 MAX 0.164272 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.219 MB LDB: TIME 15366.8 LOAD: AVG 0.11924 MAX 0.164272 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.219 MB LDB: TIME 15366.8 LOAD: AVG 0.11924 MAX 0.164272 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.219 MB LDB: ============== END OF LOAD BALANCING =============== 15366.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15366.8 PRESSURE: 5905000 104.256 -186.559 123.846 -186.56 7.70557 -43.2633 123.845 -43.2632 -204.151 GPRESSURE: 5905000 165.411 -151.869 94.0349 -96.9887 62.499 -13.5154 130.723 -84.4206 -212.49 PRESSAVG: 5905000 3.16362 6.93324 9.92966 6.93324 -31.497 -5.38555 9.92966 -5.38555 23.5262 GPRESSAVG: 5905000 3.27716 6.63598 10.2322 7.16396 -31.4869 -5.57729 9.73916 -5.51898 23.3406 TIMING: 5905000 CPU: 15365.1, 0.00257927/step Wall: 15365.1, 0.00257927/step, 2.93392 hours remaining, 210.585938 MB of memory in use. ENERGY: 5905000 598.2011 1754.2211 1722.4644 104.9454 -212868.1442 18510.5675 0.0000 0.0000 34401.6955 -155776.0492 298.3493 -190177.7447 -155690.1977 299.2307 -30.7297 5.1401 562328.9196 -1.6024 -1.6231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5905000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5905000 WRITING COORDINATES TO RESTART FILE AT STEP 5905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5906000 107.671 7.5275 18.92 7.52763 29.478 77.6089 18.9195 77.6087 104.441 GPRESSURE: 5906000 160.18 66.1019 54.9614 32.9163 78.1235 113.469 2.95665 84.134 97.4567 PRESSAVG: 5906000 -20.3967 -15.6532 -0.0750896 -15.6532 1.21011 -8.48123 -0.0751007 -8.48125 23.5601 GPRESSAVG: 5906000 -20.2964 -15.4093 -0.631469 -15.7999 1.11939 -7.82866 0.302367 -8.607 23.4403 TIMING: 5906000 CPU: 15367.7, 0.00264088/step Wall: 15367.7, 0.00264088/step, 3.00327 hours remaining, 210.710938 MB of memory in use. ENERGY: 5906000 638.6857 1809.1868 1731.3323 97.8303 -212873.6702 18489.2424 0.0000 0.0000 34766.1840 -155341.2087 301.5104 -190107.3927 -155250.6074 299.0367 80.5300 111.9202 561491.1728 1.4578 1.4211 PRESSURE: 5907000 -34.0641 -26.5229 73.4558 -26.5226 113.578 8.77009 73.4556 8.76988 191.139 GPRESSURE: 5907000 13.3897 -13.8745 56.6985 -63.4269 140.176 8.08217 146.807 -6.59263 213.863 PRESSAVG: 5907000 -28.568 -19.7345 -28.2211 -19.7345 -1.05364 -6.81666 -28.2211 -6.81668 42.3086 GPRESSAVG: 5907000 -28.7295 -19.925 -27.873 -19.6561 -0.852635 -7.24377 -28.6123 -7.15056 42.298 TIMING: 5907000 CPU: 15370.3, 0.00256656/step Wall: 15370.3, 0.00256656/step, 2.91804 hours remaining, 210.710938 MB of memory in use. ENERGY: 5907000 614.5419 1800.4386 1739.0343 101.9091 -213099.5411 18667.7944 0.0000 0.0000 34787.8159 -155388.0068 301.6980 -190175.8227 -155291.9460 299.6620 90.2178 122.4763 560731.8075 4.2290 4.2386 PRESSURE: 5908000 -31.9657 -72.9369 2.32837 -72.9383 -402.08 -110.084 2.3292 -110.086 -177.892 GPRESSURE: 5908000 4.47757 -130.32 41.5679 -35.9527 -378.149 -47.7376 -8.51777 -178.063 -136.207 PRESSAVG: 5908000 -1.29178 -13.6802 -4.60892 -13.6802 -3.16636 -10.3931 -4.60893 -10.3931 8.91753 GPRESSAVG: 5908000 -0.969184 -13.4853 -4.55289 -13.8568 -3.34306 -10.4566 -4.57013 -9.89401 9.0607 TIMING: 5908000 CPU: 15372.9, 0.00256359/step Wall: 15372.9, 0.00256359/step, 2.91395 hours remaining, 210.710938 MB of memory in use. ENERGY: 5908000 630.5291 1766.2824 1714.7942 107.0253 -212411.6441 18238.3197 0.0000 0.0000 34570.2834 -155384.4100 299.8114 -189954.6934 -155293.3267 299.7778 -203.9791 -169.9597 562833.8281 1.4865 1.5828 LDB: ============= START OF LOAD BALANCING ============== 15376.9 LDB: ============== END OF LOAD BALANCING =============== 15376.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15376.9 LDB: ============= START OF LOAD BALANCING ============== 15377.1 LDB: Largest compute 5841 load 0.021845 is 18.3% of average load 0.119164 LDB: Average compute 0.001341 is 1.1% of average load 0.119164 LDB: TIME 15377.2 LOAD: AVG 0.119164 MAX 0.166213 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 15377.2 LOAD: AVG 0.119164 MAX 0.166213 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.664 MB LDB: TIME 15377.2 LOAD: AVG 0.119164 MAX 0.166213 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.664 MB LDB: ============== END OF LOAD BALANCING =============== 15377.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15377.2 PRESSURE: 5909000 118.741 -49.7914 -64.2682 -49.7906 126.026 -17.2754 -64.2681 -17.2745 369.052 GPRESSURE: 5909000 207.993 -127.652 -146.255 -30.7508 102.945 99.3057 -24.2923 -34.3856 393.653 PRESSAVG: 5909000 -6.48597 -25.2355 -6.62001 -25.2355 -18.9475 1.06048 -6.62002 1.06049 30.6 GPRESSAVG: 5909000 -6.74069 -25.2806 -7.12518 -25.2229 -18.868 1.30225 -6.40239 1.11469 30.5817 TIMING: 5909000 CPU: 15375.4, 0.00257725/step Wall: 15375.4, 0.00257725/step, 2.92876 hours remaining, 211.867188 MB of memory in use. ENERGY: 5909000 610.3105 1741.3138 1697.2839 110.1682 -212462.9653 18413.5333 0.0000 0.0000 34648.1814 -155242.1741 300.4870 -189890.3556 -155146.7848 299.7004 204.6066 234.8636 560144.6150 1.7222 1.6577 PRESSURE: 5910000 16.8481 109.92 20.0934 109.921 -70.5243 170.099 20.0919 170.098 -155.77 GPRESSURE: 5910000 72.535 90.4452 -18.3157 79.9166 -62.1644 118.124 46.3929 129.107 -119.654 PRESSAVG: 5910000 9.39505 -10.0642 2.01783 -10.0642 -32.7793 19.0571 2.01786 19.0571 24.7852 GPRESSAVG: 5910000 9.35518 -10.0325 2.40776 -10.0457 -32.6591 18.7506 1.93997 19.0065 24.714 TIMING: 5910000 CPU: 15378, 0.00256189/step Wall: 15378, 0.00256189/step, 2.91059 hours remaining, 211.937500 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: 5910000 611.4673 1780.4160 1708.5601 100.4862 -212264.6768 18163.9670 0.0000 0.0000 34468.9212 -155430.8589 298.9324 -189899.7801 -155337.8935 299.9374 -69.8155 -36.4276 562042.9589 0.4670 0.4700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5910000 WRITING COORDINATES TO DCD FILE MD.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 -171.162 -221.602 -92.5301 -221.601 -372.274 32.4245 -92.5292 32.4258 44.5938 GPRESSURE: 5911000 -98.1485 -121.204 46.0046 -254.608 -314.213 -22.273 -202.333 58.8517 6.47851 PRESSAVG: 5911000 3.67364 4.7853 -0.939967 4.78529 -42.1227 0.692677 -0.939964 0.692678 20.1598 GPRESSAVG: 5911000 3.70617 5.29046 -0.782731 4.9451 -42.2396 0.924845 -1.45422 0.940323 20.213 TIMING: 5911000 CPU: 15381.1, 0.0030788/step Wall: 15381.1, 0.0030788/step, 3.49701 hours remaining, 211.937500 MB of memory in use. ENERGY: 5911000 619.7504 1779.4913 1719.2099 97.7967 -212314.9692 18123.0446 0.0000 0.0000 34756.3778 -155219.2986 301.4253 -189975.6764 -155127.8814 299.5929 -166.2806 -135.2944 563945.8466 -6.0964 -6.1068 PRESSURE: 5912000 -33.8685 79.6708 -9.89839 79.6715 -288.13 -142.824 -9.89848 -142.824 17.4687 GPRESSURE: 5912000 11.1679 43.1265 -122.162 45.2293 -283 -214.912 68.3249 19.4109 66.8984 PRESSAVG: 5912000 -18.3405 12.3828 -11.9973 12.3828 -9.24567 5.24278 -11.9973 5.24284 7.54371 GPRESSAVG: 5912000 -18.235 12.4557 -12.4092 12.2933 -9.25959 5.56508 -11.8082 4.99269 7.49519 TIMING: 5912000 CPU: 15383.6, 0.00255741/step Wall: 15383.6, 0.00255741/step, 2.90408 hours remaining, 211.937500 MB of memory in use. ENERGY: 5912000 601.2154 1762.7224 1728.1323 92.3017 -212289.4598 18182.3626 0.0000 0.0000 34275.5729 -155647.1525 297.2555 -189922.7254 -155553.5249 298.9465 -101.5100 -68.3111 561977.8416 -6.6808 -6.6665 LDB: ============= START OF LOAD BALANCING ============== 15387.7 LDB: ============== END OF LOAD BALANCING =============== 15387.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15387.7 LDB: ============= START OF LOAD BALANCING ============== 15387.9 LDB: Largest compute 5840 load 0.021404 is 17.9% of average load 0.119271 LDB: Average compute 0.001336 is 1.1% of average load 0.119271 LDB: TIME 15387.9 LOAD: AVG 0.119271 MAX 0.16103 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.16 MB LDB: TIME 15387.9 LOAD: AVG 0.119271 MAX 0.16103 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.238 MB LDB: TIME 15387.9 LOAD: AVG 0.119271 MAX 0.16103 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15387.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15387.9 PRESSURE: 5913000 -25.5726 215.549 -53.0309 215.548 -17.723 10.2018 -53.0302 10.203 -218.412 GPRESSURE: 5913000 -55.7823 201.307 -61.5839 191.365 71.9981 -41.773 -42.2228 77.0298 -182.33 PRESSAVG: 5913000 -16.1981 13.4288 -3.20371 13.4289 2.89517 -5.60373 -3.20368 -5.60374 19.5734 GPRESSAVG: 5913000 -16.4568 13.3506 -2.89266 13.283 2.85331 -5.90227 -3.45777 -5.02604 19.879 TIMING: 5913000 CPU: 15386.2, 0.00256812/step Wall: 15386.2, 0.00256812/step, 2.91552 hours remaining, 211.605469 MB of memory in use. ENERGY: 5913000 626.4457 1802.8003 1717.5976 109.3378 -212162.9357 18303.0649 0.0000 0.0000 34390.2687 -155213.4208 298.2502 -189603.6895 -155123.7676 299.3659 -87.2359 -55.3713 562857.0988 2.0901 2.0918 PRESSURE: 5914000 -57.1751 86.7697 -108.209 86.7698 -238.643 197.13 -108.209 197.13 -139.188 GPRESSURE: 5914000 -45.5735 111.753 -166.587 27.6531 -230.921 221.407 -69.6709 202.075 -54.8587 PRESSAVG: 5914000 -9.13259 -0.537365 -22.6078 -0.537348 27.415 -7.05887 -22.6078 -7.0589 -26.4907 GPRESSAVG: 5914000 -8.87547 -0.976499 -22.6233 -0.00964046 27.4829 -7.07298 -22.358 -7.19401 -26.7123 TIMING: 5914000 CPU: 15388.8, 0.0025662/step Wall: 15388.8, 0.0025662/step, 2.91263 hours remaining, 211.808594 MB of memory in use. ENERGY: 5914000 580.9600 1755.6791 1726.9673 104.1810 -212233.4975 18094.3164 0.0000 0.0000 34532.2417 -155439.1520 299.4815 -189971.3937 -155343.9384 299.1137 -145.0021 -110.4511 562201.5197 -2.7361 -2.7016 PRESSURE: 5915000 -86.3875 -34.0907 14.2367 -34.0903 28.4738 18.8167 14.2359 18.8157 197.034 GPRESSURE: 5915000 -21.5977 -24.6038 6.9357 -35.2253 29.8072 -52.9777 7.11528 56.3124 240.98 PRESSAVG: 5915000 -20.8107 15.2185 5.85709 15.2185 23.8165 30.8348 5.85708 30.8348 -13.4744 GPRESSAVG: 5915000 -20.7964 15.2233 5.78658 15.0822 23.9881 30.8852 6.07104 30.8885 -13.3142 TIMING: 5915000 CPU: 15391.3, 0.00256469/step Wall: 15391.3, 0.00256469/step, 2.91021 hours remaining, 211.808594 MB of memory in use. ENERGY: 5915000 563.2113 1757.8034 1714.4177 99.6053 -212621.5402 18288.1864 0.0000 0.0000 34440.8003 -155757.5158 298.6885 -190198.3160 -155660.7274 298.6076 46.3734 83.0632 560208.7857 -3.4895 -3.3742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5915000 WRITING COORDINATES TO DCD FILE MD.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 -27.637 -75.6696 -14.9253 -75.6707 -63.6267 26.3449 -14.9257 26.3447 -348.818 GPRESSURE: 5916000 20.6031 -11.6062 -59.6203 -85.2978 -4.99847 3.30682 42.3594 48.1525 -347.51 PRESSAVG: 5916000 28.7672 -10.6496 -7.5876 -10.6496 -28.2647 19.3169 -7.5876 19.3169 -14.9299 GPRESSAVG: 5916000 28.6565 -9.91941 -7.74695 -11.0423 -28.3774 19.584 -7.47542 19.1946 -14.8559 TIMING: 5916000 CPU: 15393.9, 0.0025749/step Wall: 15393.9, 0.0025749/step, 2.92108 hours remaining, 211.808594 MB of memory in use. ENERGY: 5916000 622.7680 1751.3393 1711.5107 101.0187 -212327.0127 18099.6365 0.0000 0.0000 34571.7661 -155468.9734 299.8243 -190040.7395 -155374.1790 298.4702 -146.6938 -110.6351 562326.9495 -4.8091 -4.8589 LDB: ============= START OF LOAD BALANCING ============== 15397.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15397.9 LDB: =============== DONE WITH MIGRATION ================ 15397.9 LDB: ============= START OF LOAD BALANCING ============== 15398.2 LDB: Largest compute 5840 load 0.022217 is 18.6% of average load 0.119231 LDB: Average compute 0.001337 is 1.1% of average load 0.119231 LDB: TIME 15398.2 LOAD: AVG 0.119231 MAX 0.163606 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.84 MB LDB: TIME 15398.2 LOAD: AVG 0.119231 MAX 0.163606 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: TIME 15398.2 LOAD: AVG 0.119231 MAX 0.163606 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15398.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15398.2 PRESSURE: 5917000 -88.8044 -273.932 112.964 -273.933 -295.773 -4.33764 112.964 -4.33805 -91.9286 GPRESSURE: 5917000 -24.7376 -180.524 59.1832 -294.854 -260.013 24.666 99.9667 -39.2821 -91.8465 PRESSAVG: 5917000 39.654 -18.9181 0.783382 -18.9182 -16.8279 -0.932345 0.783379 -0.932391 -15.712 GPRESSAVG: 5917000 39.6946 -19.0616 0.881143 -18.8202 -16.5297 -0.649459 0.690055 -1.44146 -16.0737 TIMING: 5917000 CPU: 15396.5, 0.00257109/step Wall: 15396.5, 0.00257109/step, 2.91605 hours remaining, 211.355469 MB of memory in use. ENERGY: 5917000 613.3372 1762.2586 1724.9463 103.1540 -212247.1048 17920.0311 0.0000 0.0000 34678.9044 -155444.4733 300.7534 -190123.3777 -155349.5484 299.1682 -158.8354 -125.5324 561100.8920 2.3713 2.3637 PRESSURE: 5918000 -150.818 143.316 119.876 143.316 -211.905 -70.4188 119.877 -70.4182 -119.259 GPRESSURE: 5918000 -143.807 145.302 141.817 183.035 -161.837 -16.1802 157.378 -96.0396 -90.1948 PRESSAVG: 5918000 6.40412 27.3903 -1.61848 27.3903 8.4377 -2.82758 -1.61847 -2.8276 -7.43724 GPRESSAVG: 5918000 6.41739 26.8085 -1.39751 27.6007 8.51497 -3.22304 -1.60845 -2.26509 -7.45352 TIMING: 5918000 CPU: 15399, 0.00255907/step Wall: 15399, 0.00255907/step, 2.9017 hours remaining, 211.554688 MB of memory in use. ENERGY: 5918000 625.5713 1791.5047 1711.2623 98.5856 -212035.0247 18060.8556 0.0000 0.0000 34386.8612 -155360.3840 298.2207 -189747.2452 -155272.0349 299.5672 -160.6606 -131.9464 563623.9166 2.4682 2.4929 PRESSURE: 5919000 -263.912 59.2165 -46.5227 59.2177 -174.55 -54.9542 -46.5214 -54.955 -312.538 GPRESSURE: 5919000 -245.381 98.9121 -49.8325 64.9326 -100.553 -78.997 -97.6902 -65.0019 -310.007 PRESSAVG: 5919000 9.54725 12.0302 -24.6481 12.0302 -7.79536 -13.5406 -24.6481 -13.5406 7.81705 GPRESSAVG: 5919000 9.43765 12.4033 -24.6462 12.1516 -8.12382 -13.7542 -24.9778 -13.8512 8.26587 TIMING: 5919000 CPU: 15401.6, 0.00255847/step Wall: 15401.6, 0.00255847/step, 2.90031 hours remaining, 211.554688 MB of memory in use. ENERGY: 5919000 604.2321 1750.4784 1755.8196 104.4932 -212215.2433 18038.6108 0.0000 0.0000 34585.5853 -155376.0240 299.9441 -189961.6093 -155276.6732 299.9237 -250.3332 -218.6471 562767.7429 3.1896 3.1932 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 5920000 2.042 -55.5509 -5.69288 -55.5514 -173.288 -42.8063 -5.69236 -42.8052 -136.73 GPRESSURE: 5920000 21.4049 -63.0529 -8.82428 -25.2149 -158.566 10.0139 -4.16248 -44.3251 -76.0101 PRESSAVG: 5920000 10.0269 14.9191 -32.3633 14.9191 7.1193 -6.27519 -32.3633 -6.27513 -12.118 GPRESSAVG: 5920000 10.0362 15.0105 -32.2512 14.387 7.60997 -6.44087 -32.3343 -6.36747 -12.6572 TIMING: 5920000 CPU: 15404.2, 0.00261919/step Wall: 15404.2, 0.00261919/step, 2.96842 hours remaining, 211.554688 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: 5920000 562.9572 1825.2125 1716.6344 107.8505 -212222.5783 18048.8166 0.0000 0.0000 34452.3073 -155508.7997 298.7883 -189961.1071 -155415.5655 299.1295 -102.6587 -71.0571 561668.9809 1.6761 1.6630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5920000 LDB: ============= START OF LOAD BALANCING ============== 15408.2 LDB: ============== END OF LOAD BALANCING =============== 15408.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15408.2 LDB: ============= START OF LOAD BALANCING ============== 15408.5 LDB: Largest compute 5840 load 0.020123 is 16.9% of average load 0.119339 LDB: Average compute 0.001341 is 1.1% of average load 0.119339 LDB: TIME 15408.5 LOAD: AVG 0.119339 MAX 0.162904 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 15408.5 LOAD: AVG 0.119339 MAX 0.162904 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 15408.5 LOAD: AVG 0.119339 MAX 0.162904 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: ============== END OF LOAD BALANCING =============== 15408.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15408.5 PRESSURE: 5921000 -242.474 134.564 191.41 134.565 -63.7825 -79.8339 191.409 -79.8335 -239.554 GPRESSURE: 5921000 -254.912 128.918 186.814 116.912 -1.09534 -136.295 274.78 -107.942 -205.983 PRESSAVG: 5921000 -16.5798 25.5417 10.1624 25.5417 0.830272 -9.21883 10.1624 -9.21884 9.3054 GPRESSAVG: 5921000 -16.4482 25.7868 10.0209 25.4944 0.759082 -8.70667 10.1015 -9.25153 9.01896 TIMING: 5921000 CPU: 15406.8, 0.0025761/step Wall: 15406.8, 0.0025761/step, 2.91887 hours remaining, 211.554688 MB of memory in use. ENERGY: 5921000 633.4897 1747.9793 1733.4319 102.4991 -212112.8819 17912.4151 0.0000 0.0000 34558.7324 -155424.3344 299.7112 -189983.0668 -155333.5956 299.1159 -181.9370 -153.9969 561438.8063 -2.1481 -2.2234 PRESSURE: 5922000 -104.928 95.9209 90.3831 95.921 -534.499 -90.7414 90.3841 -90.7399 -207.26 GPRESSURE: 5922000 -60.9653 133.01 97.8168 20.5235 -516.094 -170.628 28.983 -102.814 -172.047 PRESSAVG: 5922000 -24.5037 27.4553 33.0463 27.4554 25.2012 -14.4766 33.0464 -14.4766 5.7251 GPRESSAVG: 5922000 -24.754 26.9529 33.0393 27.773 25.3465 -14.7547 33.6196 -14.5036 5.84746 TIMING: 5922000 CPU: 15409.4, 0.00256629/step Wall: 15409.4, 0.00256629/step, 2.90703 hours remaining, 211.554688 MB of memory in use. ENERGY: 5922000 614.5511 1759.2794 1727.0958 99.2971 -211964.5623 17832.3731 0.0000 0.0000 34489.0444 -155442.9215 299.1069 -189931.9659 -155341.2111 299.0969 -282.2294 -249.7021 561791.8708 2.1409 2.1467 PRESSURE: 5923000 129.586 65.5882 0.682976 65.5881 -173.78 210.085 0.68348 210.084 185.348 GPRESSURE: 5923000 145.009 3.85934 -36.8272 92.1282 -143.755 144.687 23.2514 240.047 225.842 PRESSAVG: 5923000 28.5259 12.5654 21.827 12.5654 -20.8371 -7.9636 21.827 -7.96361 6.03728 GPRESSAVG: 5923000 28.8854 12.8836 21.8509 12.4988 -21.1043 -7.929 21.729 -8.31353 6.06794 TIMING: 5923000 CPU: 15411.9, 0.00256675/step Wall: 15411.9, 0.00256675/step, 2.90684 hours remaining, 211.554688 MB of memory in use. ENERGY: 5923000 561.4124 1764.3009 1719.7670 102.6143 -212678.7710 18357.9700 0.0000 0.0000 34410.5457 -155762.1607 298.4261 -190172.7064 -155668.2974 298.4778 47.0514 75.6984 560010.1763 4.5754 4.6163 PRESSURE: 5924000 -279.796 90.9529 228.443 90.953 -67.2995 -20.3666 228.442 -20.3649 188.588 GPRESSURE: 5924000 -220.997 -42.585 147.168 170.934 -105.742 5.1692 188.065 -94.1948 265.72 PRESSAVG: 5924000 -35.8339 -7.17866 0.669506 -7.17869 17.0131 4.59694 0.66946 4.59694 10.0091 GPRESSAVG: 5924000 -35.8701 -7.56751 0.713082 -6.91226 16.9608 4.35493 0.395317 5.31755 10.2317 TIMING: 5924000 CPU: 15414.5, 0.00256002/step Wall: 15414.5, 0.00256002/step, 2.89851 hours remaining, 211.554688 MB of memory in use. ENERGY: 5924000 610.9013 1749.3032 1713.9707 100.0918 -212480.7459 18206.3073 0.0000 0.0000 34384.4299 -155715.7418 298.1996 -190100.1717 -155624.2697 297.2882 -52.8360 -20.3395 561689.3521 -2.9372 -2.8925 LDB: ============= START OF LOAD BALANCING ============== 15418.5 LDB: ============== END OF LOAD BALANCING =============== 15418.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15418.5 LDB: ============= START OF LOAD BALANCING ============== 15418.8 LDB: Largest compute 5840 load 0.020212 is 16.9% of average load 0.119267 LDB: Average compute 0.001341 is 1.1% of average load 0.119267 LDB: TIME 15418.8 LOAD: AVG 0.119267 MAX 0.164086 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 15418.8 LOAD: AVG 0.119267 MAX 0.164086 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 15418.8 LOAD: AVG 0.119267 MAX 0.164086 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: ============== END OF LOAD BALANCING =============== 15418.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15418.8 PRESSURE: 5925000 -143.644 49.5979 51.7636 49.5977 -182.321 114.195 51.7653 114.194 -335.481 GPRESSURE: 5925000 -95.6191 43.8502 77.4003 50.1947 -204.617 120.337 29.3351 122.465 -259.41 PRESSAVG: 5925000 8.21572 16.1966 10.9667 16.1966 -28.422 15.6853 10.9667 15.6852 35.4721 GPRESSAVG: 5925000 8.18393 16.2069 11.0652 16.2169 -27.8735 15.2922 10.8416 15.786 35.0109 TIMING: 5925000 CPU: 15417.1, 0.00258138/step Wall: 15417.1, 0.00258138/step, 2.92198 hours remaining, 210.785156 MB of memory in use. ENERGY: 5925000 649.1635 1838.8568 1700.9370 94.6646 -212024.3244 17996.6363 0.0000 0.0000 34576.9686 -155167.0976 299.8694 -189744.0662 -155069.5676 299.2537 -220.4821 -186.5488 563458.7851 5.0886 5.1071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5925000 WRITING COORDINATES TO DCD FILE MD.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 48.9438 44.8989 51.3282 44.9007 -19.0273 83.8896 51.3289 83.8897 112.973 GPRESSURE: 5926000 91.7558 44.2522 -42.9073 30.392 1.63299 128.142 85.9504 78.3213 143.73 PRESSAVG: 5926000 6.61034 -26.4349 15.3601 -26.4349 -22.0412 -16.9326 15.3601 -16.9326 23.297 GPRESSAVG: 5926000 6.59675 -26.1481 15.6009 -26.4931 -22.046 -16.6224 15.6685 -17.0579 23.2655 TIMING: 5926000 CPU: 15419.6, 0.00258037/step Wall: 15419.6, 0.00258037/step, 2.92012 hours remaining, 210.914062 MB of memory in use. ENERGY: 5926000 665.8554 1796.8295 1735.1405 107.0023 -212610.8366 18395.3812 0.0000 0.0000 34601.6913 -155308.9363 300.0838 -189910.6276 -155218.5729 300.0480 47.6298 79.0397 561456.8980 2.6221 2.6054 PRESSURE: 5927000 110.275 -20.7848 144.43 -20.7852 -121.679 26.4065 144.431 26.4079 69.2929 GPRESSURE: 5927000 99.8742 -83.6119 178.13 28.4851 -62.9381 -4.66954 111.463 134.812 131.177 PRESSAVG: 5927000 17.6709 -30.3933 -18.5871 -30.3934 -14.7148 -1.37308 -18.5871 -1.37306 13.8928 GPRESSAVG: 5927000 17.8016 -30.6698 -18.4646 -30.1719 -15.0357 -1.53526 -18.7099 -1.48312 14.215 TIMING: 5927000 CPU: 15422.2, 0.00256006/step Wall: 15422.2, 0.00256006/step, 2.89642 hours remaining, 210.914062 MB of memory in use. ENERGY: 5927000 615.8098 1826.9609 1700.3901 97.4469 -212421.8690 18354.6772 0.0000 0.0000 34343.8059 -155482.7783 297.8473 -189826.5841 -155391.6642 299.4369 19.2962 56.0377 560754.0690 5.6163 5.6603 PRESSURE: 5928000 46.0154 52.8234 15.5351 52.8225 38.262 61.7842 15.5348 61.7833 171.261 GPRESSURE: 5928000 87.2091 51.3845 62.1575 69.8646 55.1671 -45.7704 26.8973 46.6837 216.28 PRESSAVG: 5928000 -20.7978 -9.79927 -13.1498 -9.79923 21.4462 37.4988 -13.1498 37.4988 -6.43745 GPRESSAVG: 5928000 -21.066 -9.60404 -13.3273 -9.87623 21.5503 37.5808 -12.8213 37.2995 -6.23816 TIMING: 5928000 CPU: 15424.8, 0.00255964/step Wall: 15424.8, 0.00255964/step, 2.89523 hours remaining, 210.914062 MB of memory in use. ENERGY: 5928000 641.5253 1815.0197 1729.5602 103.5403 -212297.2575 18609.9891 0.0000 0.0000 34309.9675 -155087.6555 297.5538 -189397.6229 -154993.0306 299.8365 85.1795 119.5521 563394.7158 -1.9297 -1.9179 LDB: ============= START OF LOAD BALANCING ============== 15428.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15428.8 LDB: =============== DONE WITH MIGRATION ================ 15428.8 LDB: ============= START OF LOAD BALANCING ============== 15429.1 LDB: Largest compute 5840 load 0.020681 is 17.3% of average load 0.119294 LDB: Average compute 0.001346 is 1.1% of average load 0.119294 LDB: TIME 15429.1 LOAD: AVG 0.119294 MAX 0.165872 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 15429.1 LOAD: AVG 0.119294 MAX 0.165872 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: TIME 15429.1 LOAD: AVG 0.119294 MAX 0.165872 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15429.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15429.1 PRESSURE: 5929000 -141.493 -131.284 -60.9197 -131.284 -48.2196 9.72193 -60.9191 9.72065 73.5308 GPRESSURE: 5929000 -143.464 -84.9965 9.23339 -108.472 7.82669 -33.5348 -52.4185 -13.3025 115.718 PRESSAVG: 5929000 -31.7644 18.3593 -0.997601 18.3593 48.88 17.6489 -0.997581 17.649 -4.63873 GPRESSAVG: 5929000 -31.619 17.9723 -0.624075 18.5088 48.791 17.5844 -1.06795 18.0749 -4.59215 TIMING: 5929000 CPU: 15427.3, 0.00256764/step Wall: 15427.3, 0.00256764/step, 2.90357 hours remaining, 211.554688 MB of memory in use. ENERGY: 5929000 646.3476 1771.3223 1712.6126 97.3966 -212516.5160 18298.5383 0.0000 0.0000 34489.3189 -155500.9798 299.1093 -189990.2987 -155409.3224 299.4642 -38.7273 -6.6398 561848.1058 4.1589 4.1933 PRESSURE: 5930000 -169.711 3.92956 100.954 3.92849 13.1731 -95.0092 100.955 -95.0088 -58.2916 GPRESSURE: 5930000 -147.704 88.9345 114.241 -30.8155 50.5919 -71.4714 26.61 -51.5643 -28.5882 PRESSAVG: 5930000 0.426307 9.8858 -34.6292 9.88574 -6.69163 1.12897 -34.6292 1.12899 6.79867 GPRESSAVG: 5930000 0.463554 10.2328 -35.2118 9.49316 -6.51509 1.03533 -34.5814 1.12255 6.77652 TIMING: 5930000 CPU: 15429.9, 0.00255899/step Wall: 15429.9, 0.00255899/step, 2.89308 hours remaining, 211.554688 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: 5930000 612.6149 1767.2814 1709.2450 97.5903 -212199.3789 18105.1038 0.0000 0.0000 34676.8649 -155230.6786 300.7358 -189907.5436 -155144.5013 299.2361 -71.6097 -41.9002 562354.3177 0.1778 0.2417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5930000 WRITING COORDINATES TO DCD FILE MD.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 -68.4657 -87.69 115.037 -87.6896 151.6 -15.3356 115.036 -15.3364 -47.2452 GPRESSURE: 5931000 -23.5837 -59.6794 138.337 -73.6861 135.729 41.3512 107.301 8.30454 32.6424 PRESSAVG: 5931000 -33.0881 -4.14593 22.9381 -4.14592 25.9815 -26.7284 22.9381 -26.7284 -1.77135 GPRESSAVG: 5931000 -32.9173 -4.25893 22.8239 -3.78955 25.7869 -26.7841 23.055 -26.9899 -1.86005 TIMING: 5931000 CPU: 15432.5, 0.00258046/step Wall: 15432.5, 0.00258046/step, 2.91663 hours remaining, 211.554688 MB of memory in use. ENERGY: 5931000 583.3974 1742.2032 1701.7952 96.9514 -212130.8807 18287.5084 0.0000 0.0000 34544.6177 -155174.4075 299.5888 -189719.0252 -155081.3225 299.7484 11.9629 48.2625 562240.0535 -2.9593 -2.9968 PRESSURE: 5932000 -46.8882 33.1086 -91.1772 33.1083 78.4985 41.0344 -91.1765 41.0329 227.112 GPRESSURE: 5932000 -35.6585 -47.9323 -2.342 37.2283 111.752 47.5228 -112.281 14.4181 282.99 PRESSAVG: 5932000 -11.5286 -1.42843 -27.6323 -1.42844 -1.35327 -28.7561 -27.6323 -28.7561 22.1996 GPRESSAVG: 5932000 -11.5902 -1.02078 -27.5714 -1.40278 -0.955071 -28.3725 -27.4562 -28.2517 22.1003 TIMING: 5932000 CPU: 15435, 0.00255111/step Wall: 15435, 0.00255111/step, 2.88275 hours remaining, 211.554688 MB of memory in use. ENERGY: 5932000 578.7712 1836.9677 1711.3566 103.1529 -212089.1053 18237.6251 0.0000 0.0000 34808.7148 -154812.5169 301.8792 -189621.2317 -154714.5763 300.1073 86.2407 119.6945 561981.3678 3.1059 3.1850 LDB: ============= START OF LOAD BALANCING ============== 15439.1 LDB: ============== END OF LOAD BALANCING =============== 15439.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15439.1 LDB: ============= START OF LOAD BALANCING ============== 15439.3 LDB: Largest compute 5840 load 0.021196 is 17.8% of average load 0.119336 LDB: Average compute 0.001333 is 1.1% of average load 0.119336 LDB: TIME 15439.3 LOAD: AVG 0.119336 MAX 0.166666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.863 MB LDB: TIME 15439.3 LOAD: AVG 0.119336 MAX 0.166666 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: TIME 15439.3 LOAD: AVG 0.119336 MAX 0.166666 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15439.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15439.3 PRESSURE: 5933000 -15.2582 -32.7854 -77.8771 -32.7855 58.4861 1.71796 -77.8784 1.71638 -189.025 GPRESSURE: 5933000 31.4321 -26.9851 -147.61 -77.4766 18.5823 -81.1531 -31.239 56.2369 -109.79 PRESSAVG: 5933000 -14.098 17.9469 13.3581 17.9469 15.2988 8.34147 13.3581 8.34142 -14.8835 GPRESSAVG: 5933000 -14.0128 17.385 13.6782 18.2267 15.2964 7.88251 13.2135 8.43274 -14.973 TIMING: 5933000 CPU: 15437.6, 0.00257258/step Wall: 15437.6, 0.00257258/step, 2.9063 hours remaining, 210.074219 MB of memory in use. ENERGY: 5933000 591.4028 1822.7743 1722.1092 103.4113 -212123.5255 18209.4637 0.0000 0.0000 34481.6954 -155192.6687 299.0431 -189674.3641 -155102.2241 300.3927 -48.5991 -19.9253 562529.7589 -4.5609 -4.5631 PRESSURE: 5934000 -243.995 -10.6704 25.322 -10.6692 238.84 -13.2531 25.3222 -13.2524 -24.2421 GPRESSURE: 5934000 -190.729 -70.39 -29.3309 15.7876 272.677 -9.14295 28.9017 18.4238 -19.1456 PRESSAVG: 5934000 -6.9786 -47.1494 3.83845 -47.1494 33.3155 2.04621 3.83847 2.04618 -26.896 GPRESSAVG: 5934000 -6.95052 -46.6045 3.63728 -47.0973 33.417 1.85504 4.2226 2.00613 -26.8123 TIMING: 5934000 CPU: 15440.1, 0.00255655/step Wall: 15440.1, 0.00255655/step, 2.88748 hours remaining, 210.074219 MB of memory in use. ENERGY: 5934000 578.6028 1727.8200 1720.4672 98.7437 -212269.6841 18190.7532 0.0000 0.0000 34760.5476 -155192.7495 301.4615 -189953.2971 -155096.2192 299.9457 -9.7990 20.9342 561065.2696 -0.1864 -0.1153 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5935000 WRITING COORDINATES TO RESTART FILE AT STEP 5935000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5935000 32.1385 87.1679 18.0658 87.1681 -30.979 138.63 18.0673 138.631 -129.113 GPRESSURE: 5935000 47.8845 48.3573 -14.887 151.077 1.48571 152.305 34.1962 114.465 -71.8051 PRESSAVG: 5935000 -18.6973 -6.94693 12.5927 -6.94692 41.848 7.00625 12.5926 7.00624 -19.2471 GPRESSAVG: 5935000 -18.6096 -7.50199 12.617 -6.40896 41.6658 7.26258 12.6085 6.57214 -19.2605 TIMING: 5935000 CPU: 15442.8, 0.00268236/step Wall: 15442.8, 0.00268236/step, 3.02883 hours remaining, 210.074219 MB of memory in use. ENERGY: 5935000 598.3298 1818.9662 1751.8751 97.2376 -211995.5646 18051.7013 0.0000 0.0000 34138.5068 -155538.9477 296.0668 -189677.4545 -155445.8917 298.8339 -42.6513 -7.4783 560038.7700 1.3012 1.2652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5935000 WRITING VELOCITIES TO RESTART FILE AT STEP 5935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5936000 229.839 58.6182 30.7772 58.6192 73.1717 -64.9174 30.7771 -64.9192 -43.0176 GPRESSURE: 5936000 264.448 141.499 39.5334 -17.8745 118.049 -131.766 -23.937 -7.19655 -29.3486 PRESSAVG: 5936000 21.6268 -4.82341 -10.4731 -4.82339 -26.3961 5.15095 -10.4731 5.15094 2.72414 GPRESSAVG: 5936000 21.9258 -4.37447 -9.98324 -5.38829 -26.4934 4.79476 -10.6236 5.50143 2.65289 TIMING: 5936000 CPU: 15445.4, 0.00257165/step Wall: 15445.4, 0.00257165/step, 2.90311 hours remaining, 210.074219 MB of memory in use. ENERGY: 5936000 596.4741 1694.7406 1718.1913 95.6981 -212402.0984 18315.8655 0.0000 0.0000 34460.3067 -155520.8220 298.8577 -189981.1288 -155431.2454 298.9918 86.6643 117.7161 558913.8282 -0.6817 -0.6382 LDB: ============= START OF LOAD BALANCING ============== 15449.4 LDB: ============== END OF LOAD BALANCING =============== 15449.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15449.4 LDB: ============= START OF LOAD BALANCING ============== 15449.7 LDB: Largest compute 5840 load 0.020944 is 17.6% of average load 0.119270 LDB: Average compute 0.001334 is 1.1% of average load 0.119270 LDB: TIME 15449.7 LOAD: AVG 0.11927 MAX 0.165162 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.098 MB LDB: TIME 15449.7 LOAD: AVG 0.11927 MAX 0.165162 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: TIME 15449.7 LOAD: AVG 0.11927 MAX 0.165162 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: ============== END OF LOAD BALANCING =============== 15449.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15449.7 PRESSURE: 5937000 -234.105 -140.849 72.8664 -140.848 -56.4688 -50.047 72.8659 -50.0455 -72.7066 GPRESSURE: 5937000 -180.977 -108.373 71.9241 -97.0026 -51.0428 -78.5774 56.0428 21.5116 -41.119 PRESSAVG: 5937000 71.2402 -17.7632 -2.9236 -17.7632 -12.6499 41.0603 -2.92361 41.0603 -50.7767 GPRESSAVG: 5937000 71.0345 -17.5724 -2.9746 -17.9263 -12.8153 41.5101 -2.89143 40.603 -50.5497 TIMING: 5937000 CPU: 15448, 0.00257185/step Wall: 15448, 0.00257185/step, 2.90262 hours remaining, 212.128906 MB of memory in use. ENERGY: 5937000 572.7334 1754.8384 1752.3417 97.6907 -212136.2071 18063.7504 0.0000 0.0000 34308.0387 -155586.8138 297.5371 -189894.8525 -155481.5712 299.1077 -121.0935 -91.0464 561852.1151 2.6045 2.5565 PRESSURE: 5938000 -2.12464 -105.297 -191.271 -105.297 -135.938 -82.1255 -191.271 -82.1258 -209.867 GPRESSURE: 5938000 49.4581 -70.1324 -196.298 49.225 -165.16 -97.5488 -190.295 -18.2583 -127.017 PRESSAVG: 5938000 1.90945 23.5889 -9.63905 23.5889 -15.1556 1.52795 -9.639 1.52798 13.0977 GPRESSAVG: 5938000 1.79423 23.4335 -9.50116 24.1789 -15.0979 1.35764 -9.4957 1.57332 12.9414 TIMING: 5938000 CPU: 15450.5, 0.00255693/step Wall: 15450.5, 0.00255693/step, 2.88507 hours remaining, 212.128906 MB of memory in use. ENERGY: 5938000 617.6728 1776.9383 1723.4930 100.2748 -212304.5181 17973.9841 0.0000 0.0000 34446.0165 -155666.1386 298.7337 -190112.1551 -155580.2126 298.3488 -115.9764 -80.9062 560133.1713 -0.0495 -0.1208 PRESSURE: 5939000 -417.401 5.89042 -43.6889 5.89076 -219.766 -1.47854 -43.6889 -1.47862 -276.082 GPRESSURE: 5939000 -407.606 43.3059 -84.8553 -27.2128 -133.736 38.0611 -20.1718 -28.8549 -275.376 PRESSAVG: 5939000 15.0866 -7.13194 9.96789 -7.13193 19.318 17.9035 9.96791 17.9035 -17.1278 GPRESSAVG: 5939000 15.1105 -7.16204 9.80838 -7.59994 19.6549 17.9147 9.91077 18.3602 -17.2773 TIMING: 5939000 CPU: 15453.1, 0.00256642/step Wall: 15453.1, 0.00256642/step, 2.89506 hours remaining, 212.128906 MB of memory in use. ENERGY: 5939000 605.4415 1711.9485 1733.3867 106.6772 -212141.7193 17939.0293 0.0000 0.0000 34521.1664 -155524.0698 299.3855 -190045.2362 -155429.7958 298.6467 -304.4165 -272.2394 561264.1338 5.7589 5.8294 PRESSURE: 5940000 165.444 12.6813 -52.2931 12.6827 7.41909 83.798 -52.2928 83.7984 -35.4884 GPRESSURE: 5940000 180.606 31.8716 -82.4429 -51.9447 22.2615 47.7507 -17.8784 112.336 23.9247 PRESSAVG: 5940000 5.13846 5.03453 41.3689 5.03457 5.9494 -1.78614 41.3689 -1.78616 -12.2602 GPRESSAVG: 5940000 5.03472 5.19081 41.7329 5.02286 5.76636 -1.90775 40.9849 -1.98311 -11.8475 TIMING: 5940000 CPU: 15455.7, 0.00256508/step Wall: 15455.7, 0.00256508/step, 2.89284 hours remaining, 212.128906 MB of memory 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 616.3993 1766.8264 1727.3452 104.4101 -212380.7140 18248.9338 0.0000 0.0000 34504.0207 -155412.7784 299.2368 -189916.7991 -155322.1640 299.1632 45.7916 75.5974 559890.9211 -0.3908 -0.3488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5940000 WRITING COORDINATES TO DCD FILE MD.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 ============== 15459.7 LDB: ============== END OF LOAD BALANCING =============== 15459.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15459.7 LDB: ============= START OF LOAD BALANCING ============== 15460 LDB: Largest compute 5840 load 0.021245 is 17.8% of average load 0.119302 LDB: Average compute 0.001340 is 1.1% of average load 0.119302 LDB: TIME 15460 LOAD: AVG 0.119302 MAX 0.162072 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 15460 LOAD: AVG 0.119302 MAX 0.162072 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: TIME 15460 LOAD: AVG 0.119302 MAX 0.162072 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15460 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15460 PRESSURE: 5941000 233.892 114.447 145.105 114.448 -36.3575 58.1774 145.105 58.1785 -116.978 GPRESSURE: 5941000 288.481 205.38 88.096 171.297 52.1634 -47.7507 108.729 87.8341 -168.751 PRESSAVG: 5941000 9.63744 24.438 30.3878 24.438 -7.36057 2.61144 30.3878 2.61148 1.79181 GPRESSAVG: 5941000 9.96625 24.612 30.1489 24.8876 -7.34334 2.39116 30.8287 2.86049 1.6282 TIMING: 5941000 CPU: 15458.3, 0.00259676/step Wall: 15458.3, 0.00259676/step, 2.92785 hours remaining, 211.679688 MB of memory in use. ENERGY: 5941000 599.9146 1830.9327 1716.2371 109.8474 -212508.0957 18296.3928 0.0000 0.0000 34487.4729 -155467.2982 299.0932 -189954.7711 -155382.4706 299.1307 26.8523 57.2975 561269.1973 1.3562 1.4170 PRESSURE: 5942000 -205.235 14.7452 72.8801 14.7444 -186.464 11.0901 72.8803 11.0893 59.0605 GPRESSURE: 5942000 -192.273 65.6489 -44.9405 -15.5468 -146.516 -65.7715 80.9312 28.4256 111.546 PRESSAVG: 5942000 -7.80475 27.5737 22.9715 27.5737 -2.81659 -2.21281 22.9716 -2.21283 4.95117 GPRESSAVG: 5942000 -8.0165 27.3614 23.1697 27.1196 -2.69018 -2.36362 22.8616 -1.97193 4.92193 TIMING: 5942000 CPU: 15460.8, 0.0025581/step Wall: 15460.8, 0.0025581/step, 2.88354 hours remaining, 211.679688 MB of memory in use. ENERGY: 5942000 615.2083 1785.6246 1729.0835 103.3834 -212208.3656 18089.9188 0.0000 0.0000 34426.4044 -155458.7427 298.5636 -189885.1471 -155365.6692 298.8745 -110.8794 -75.7477 561915.3086 -1.8901 -1.9282 PRESSURE: 5943000 244.793 -60.2286 -89.4714 -60.2307 -40.4573 86.4411 -89.4728 86.4405 -253.666 GPRESSURE: 5943000 243.418 -96.3564 -115.482 -72.4116 -1.6767 71.552 -97.969 68.7055 -200.387 PRESSAVG: 5943000 17.7059 16.9659 -0.236463 16.9659 1.95586 5.69013 -0.236431 5.69018 -1.05948 GPRESSAVG: 5943000 17.4288 16.7682 -0.737384 17.2456 1.99692 5.64975 -0.447579 5.53151 -0.881746 TIMING: 5943000 CPU: 15463.4, 0.00256198/step Wall: 15463.4, 0.00256198/step, 2.88721 hours remaining, 211.679688 MB of memory in use. ENERGY: 5943000 625.5733 1763.1173 1756.5810 96.5801 -212341.5397 18302.1386 0.0000 0.0000 34432.0647 -155365.4847 298.6127 -189797.5494 -155272.0281 298.8029 -16.4437 13.7849 562002.8321 6.2007 6.1813 PRESSURE: 5944000 46.5098 13.912 30.5307 13.9106 80.0572 170.94 30.5312 170.939 0.0704794 GPRESSURE: 5944000 135.001 9.5974 -5.21724 82.4403 76.8494 177.097 -38.1139 142.558 30.0041 PRESSAVG: 5944000 17.7911 2.62478 -10.9254 2.62478 -21.1276 -38.2905 -10.9253 -38.2905 4.04026 GPRESSAVG: 5944000 18.0247 2.96479 -10.7231 2.6941 -21.1913 -38.3717 -11.4499 -38.3508 3.76453 TIMING: 5944000 CPU: 15465.9, 0.00256423/step Wall: 15465.9, 0.00256423/step, 2.88903 hours remaining, 211.679688 MB of memory in use. ENERGY: 5944000 585.1779 1810.0162 1732.7545 103.3635 -212401.4178 18295.7190 0.0000 0.0000 34534.0530 -155340.3337 299.4972 -189874.3867 -155250.1848 298.7505 42.2125 80.6181 562105.7626 0.2346 0.1993 LDB: ============= START OF LOAD BALANCING ============== 15470 LDB: ============== END OF LOAD BALANCING =============== 15470 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15470 LDB: ============= START OF LOAD BALANCING ============== 15470.2 LDB: Largest compute 5840 load 0.021779 is 18.3% of average load 0.119213 LDB: Average compute 0.001345 is 1.1% of average load 0.119213 LDB: TIME 15470.2 LOAD: AVG 0.119213 MAX 0.163198 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 15470.2 LOAD: AVG 0.119213 MAX 0.163198 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.281 MB LDB: TIME 15470.2 LOAD: AVG 0.119213 MAX 0.163198 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.281 MB LDB: ============== END OF LOAD BALANCING =============== 15470.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15470.2 PRESSURE: 5945000 -32.6669 110.827 118.599 110.828 -97.2171 118.884 118.598 118.882 -142.33 GPRESSURE: 5945000 -14.7312 130.831 19.6126 13.4511 -97.1063 124.113 186.503 84.2083 -73.2407 PRESSAVG: 5945000 27.0707 23.0006 -0.891303 23.0006 -22.1576 -20.1258 -0.89131 -20.1258 -10.8529 GPRESSAVG: 5945000 26.8965 22.6754 -1.03426 22.7821 -22.1453 -19.9855 -0.416166 -19.7096 -10.4814 TIMING: 5945000 CPU: 15468.5, 0.00257619/step Wall: 15468.5, 0.00257619/step, 2.90179 hours remaining, 210.785156 MB of memory in use. ENERGY: 5945000 613.0230 1741.8478 1728.4777 95.3899 -212004.0926 18192.4311 0.0000 0.0000 34472.0929 -155160.8302 298.9599 -189632.9231 -155072.0430 299.3259 -90.7380 -61.6927 562259.5770 -1.9799 -1.9101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5945000 WRITING COORDINATES TO DCD FILE MD.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 73.5298 40.1491 37.5677 40.1505 282.48 112.243 37.5684 112.243 -4.52728 GPRESSURE: 5946000 99.9964 -13.5859 34.1903 27.7469 259.803 116.403 12.9996 132.021 87.0373 PRESSAVG: 5946000 17.0669 27.7968 19.039 27.7968 18.0608 -18.8816 19.039 -18.8816 -21.7988 GPRESSAVG: 5946000 17.2393 27.6539 19.2817 27.7797 18.1564 -18.8037 19.1143 -19.1596 -22.1189 TIMING: 5946000 CPU: 15471.2, 0.00267716/step Wall: 15471.2, 0.00267716/step, 3.01477 hours remaining, 210.785156 MB of memory in use. ENERGY: 5946000 602.6586 1824.6011 1732.0181 101.9188 -212801.7293 18576.8479 0.0000 0.0000 34442.6434 -155521.0414 298.7045 -189963.6848 -155428.4205 299.7059 117.1607 148.9454 560599.2566 4.4430 4.4256 PRESSURE: 5947000 152.07 -57.6287 -89.1563 -57.6286 -115.169 -1.25784 -89.1569 -1.25773 88.9159 GPRESSURE: 5947000 170.413 -83.7719 -88.1381 -116.087 -65.5347 -48.5391 -163.164 83.8952 119.541 PRESSAVG: 5947000 8.71218 7.83595 -6.19925 7.83595 -4.36962 3.1966 -6.19927 3.19661 -4.50688 GPRESSAVG: 5947000 8.51782 7.88715 -6.30449 7.73723 -4.3517 3.41296 -6.38328 3.41127 -4.4832 TIMING: 5947000 CPU: 15473.8, 0.00257942/step Wall: 15473.8, 0.00257942/step, 2.90399 hours remaining, 210.785156 MB of memory in use. ENERGY: 5947000 625.4074 1848.4615 1704.2934 115.6172 -212141.2397 18339.8701 0.0000 0.0000 34229.1264 -155278.4636 296.8527 -189507.5900 -155178.3293 299.6414 41.9391 74.8063 562625.6674 -0.0548 -0.1057 PRESSURE: 5948000 -3.0495 -138.552 130.249 -138.553 -52.2445 134.501 130.251 134.501 -103.426 GPRESSURE: 5948000 49.2544 -75.3109 119.361 -134.271 -18.2538 129.214 164.199 55.101 -82.4279 PRESSAVG: 5948000 14.0383 4.31124 -3.44428 4.31133 -0.0724891 -6.94304 -3.44428 -6.94308 2.21835 GPRESSAVG: 5948000 13.8737 4.59447 -3.44449 4.23172 -0.0279152 -7.47248 -2.89044 -6.86266 2.46919 TIMING: 5948000 CPU: 15476.3, 0.0025692/step Wall: 15476.3, 0.0025692/step, 2.89178 hours remaining, 210.785156 MB of memory in use. ENERGY: 5948000 584.9350 1802.4711 1727.2721 107.3418 -212372.1480 18272.0686 0.0000 0.0000 34402.9941 -155475.0653 298.3606 -189878.0594 -155380.4499 298.9523 -52.9067 -17.1424 562062.2644 5.3947 5.4383 LDB: ============= START OF LOAD BALANCING ============== 15480.4 LDB: ============== END OF LOAD BALANCING =============== 15480.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15480.4 LDB: ============= START OF LOAD BALANCING ============== 15480.6 LDB: Largest compute 5840 load 0.022512 is 18.9% of average load 0.119219 LDB: Average compute 0.001343 is 1.1% of average load 0.119219 LDB: TIME 15480.6 LOAD: AVG 0.119219 MAX 0.161016 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.324 MB LDB: TIME 15480.6 LOAD: AVG 0.119219 MAX 0.161016 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: TIME 15480.6 LOAD: AVG 0.119219 MAX 0.161016 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: ============== END OF LOAD BALANCING =============== 15480.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15480.7 PRESSURE: 5949000 -138.863 -43.1768 -70.8904 -43.1772 -89.9193 -158.279 -70.8902 -158.278 -46.7242 GPRESSURE: 5949000 -63.7247 -46.8333 -44.888 -60.9502 -48.0659 -254.289 -39.4665 -130.567 -50.9177 PRESSAVG: 5949000 -1.10482 12.1571 -8.32358 12.1571 41.9989 -33.5003 -8.3236 -33.5003 -36.3042 GPRESSAVG: 5949000 -1.00353 11.8247 -7.93304 12.2688 42.2745 -33.4301 -8.42291 -33.5493 -36.3741 TIMING: 5949000 CPU: 15478.9, 0.00257313/step Wall: 15478.9, 0.00257313/step, 2.89548 hours remaining, 213.019531 MB of memory in use. ENERGY: 5949000 566.2603 1776.4101 1736.9968 91.1570 -211735.4579 17831.2116 0.0000 0.0000 34481.2148 -155252.2074 299.0390 -189733.4221 -155162.4569 299.4940 -91.8354 -54.2361 561963.3980 1.5300 1.6323 PRESSURE: 5950000 -101.523 -2.04574 12.1441 -2.04679 174.074 29.9031 12.1427 29.9039 -56.4959 GPRESSURE: 5950000 -105.547 -117.395 89.0555 -8.59151 225.249 49.9084 -58.3643 71.8269 2.03064 PRESSAVG: 5950000 -16.9592 0.90959 -9.85756 0.909606 0.1072 -43.3346 -9.85758 -43.3346 28.8545 GPRESSAVG: 5950000 -16.9885 0.942266 -10.2547 0.744819 0.104795 -43.1784 -9.95129 -42.8417 28.8557 TIMING: 5950000 CPU: 15481.5, 0.00256238/step Wall: 15481.5, 0.00256238/step, 2.88268 hours remaining, 213.089844 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: 5950000 609.0877 1755.4184 1724.5529 105.3789 -212350.6197 18319.8460 0.0000 0.0000 34605.8532 -155230.4823 300.1199 -189836.3356 -155140.9401 299.5875 5.3519 40.5775 562007.5311 4.0008 3.9907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5950000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5950000 WRITING COORDINATES TO RESTART FILE AT STEP 5950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5951000 -107.562 14.8878 -47.6366 14.8886 -181.764 21.2201 -47.6372 21.2188 104.052 GPRESSURE: 5951000 -114.702 10.2969 -139.323 19.7054 -98.76 -10.1061 -28.8969 2.75585 117.604 PRESSAVG: 5951000 -36.7029 -31.7647 -11.1196 -31.7647 -23.1027 -15.0444 -11.1196 -15.0444 61.6216 GPRESSAVG: 5951000 -36.683 -30.871 -11.1491 -31.7183 -23.1528 -15.1076 -11.1948 -15.7133 61.5929 TIMING: 5951000 CPU: 15484.2, 0.00270375/step Wall: 15484.2, 0.00270375/step, 3.04097 hours remaining, 213.089844 MB of memory in use. ENERGY: 5951000 627.6049 1852.1627 1715.6144 96.4294 -212674.6282 18481.9403 0.0000 0.0000 34721.2924 -155179.5841 301.1211 -189900.8766 -155088.4403 299.6314 -61.7581 -31.9528 562589.7028 0.6053 0.5857 PRESSURE: 5952000 -157.42 6.05889 194.765 6.0592 -61.4134 16.864 194.765 16.8649 -64.1406 GPRESSURE: 5952000 -95.9861 57.7798 251.652 26.9376 -41.8071 -10.1467 145.092 60.4911 -68.7954 PRESSAVG: 5952000 15.8045 -15.3685 16.9866 -15.3685 -25.0057 4.6683 16.9866 4.66827 6.44467 GPRESSAVG: 5952000 15.6155 -15.8661 17.3796 -15.3542 -25.0998 5.04742 17.0424 4.71926 6.86694 TIMING: 5952000 CPU: 15486.8, 0.00256815/step Wall: 15486.8, 0.00256815/step, 2.88775 hours remaining, 213.089844 MB of memory in use. ENERGY: 5952000 639.0606 1847.5691 1717.6434 106.3424 -212428.9838 18159.0923 0.0000 0.0000 34562.6794 -155396.5966 299.7455 -189959.2760 -155304.9668 299.2851 -94.3247 -68.8629 561932.0180 -0.9188 -0.8724 LDB: ============= START OF LOAD BALANCING ============== 15490.8 LDB: ============== END OF LOAD BALANCING =============== 15490.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15490.8 LDB: ============= START OF LOAD BALANCING ============== 15491 LDB: Largest compute 5841 load 0.020519 is 17.2% of average load 0.119294 LDB: Average compute 0.001348 is 1.1% of average load 0.119294 LDB: TIME 15491.1 LOAD: AVG 0.119294 MAX 0.16245 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.992 MB LDB: TIME 15491.1 LOAD: AVG 0.119294 MAX 0.16245 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 15491.1 LOAD: AVG 0.119294 MAX 0.16245 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15491.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15491.1 PRESSURE: 5953000 105.457 -87.6758 -129.777 -87.6766 -183.991 -96.4029 -129.779 -96.4044 63.1928 GPRESSURE: 5953000 168.703 -164.77 -74.6544 -16.33 -158.535 -57.5317 -173.91 -137.894 86.7944 PRESSAVG: 5953000 -5.27169 12.6981 28.748 12.6981 -3.6427 5.02233 28.7479 5.0223 10.7664 GPRESSAVG: 5953000 -5.01007 13.1212 28.3318 13.0125 -3.57173 5.07818 28.8021 4.94399 10.7433 TIMING: 5953000 CPU: 15489.3, 0.00258054/step Wall: 15489.3, 0.00258054/step, 2.90096 hours remaining, 211.210938 MB of memory in use. ENERGY: 5953000 607.3740 1796.0281 1709.4216 107.0394 -212060.5641 18070.4626 0.0000 0.0000 34402.6514 -155367.5870 298.3576 -189770.2384 -155280.7917 299.3116 -5.1135 32.3209 561583.8043 0.6173 0.7205 PRESSURE: 5954000 141.056 -27.5378 -131.193 -27.5375 -241.233 47.5545 -131.193 47.5535 -219.393 GPRESSURE: 5954000 149.917 -174.651 -90.6498 57.313 -181.242 30.1674 -127.486 25.4726 -192.885 PRESSAVG: 5954000 1.79352 -9.9083 17.945 -9.90836 -20.5686 -7.76116 17.9449 -7.76117 2.57908 GPRESSAVG: 5954000 1.40468 -10.346 18.144 -9.85739 -20.0342 -8.02316 18.0233 -7.48348 2.52158 TIMING: 5954000 CPU: 15491.9, 0.00256488/step Wall: 15491.9, 0.00256488/step, 2.88264 hours remaining, 211.210938 MB of memory in use. ENERGY: 5954000 612.2807 1786.9372 1744.4403 106.6165 -211813.7253 18051.5291 0.0000 0.0000 34468.9573 -155042.9641 298.9327 -189511.9215 -154952.8981 299.7277 -106.5230 -74.7366 563857.1198 -5.3987 -5.3693 PRESSURE: 5955000 -191.478 133.772 45.3888 133.773 74.799 -76.1561 45.3871 -76.156 -67.9819 GPRESSURE: 5955000 -73.7383 -36.6232 -114.528 159.825 101.637 -46.0665 62.5894 -31.4539 -116.462 PRESSAVG: 5955000 -6.28965 11.7001 -23.8122 11.7001 1.91663 1.557 -23.8122 1.55703 -10.1585 GPRESSAVG: 5955000 -6.15805 11.7675 -23.9647 11.944 1.64835 1.10676 -23.7938 1.68175 -9.95377 TIMING: 5955000 CPU: 15494.5, 0.00256431/step Wall: 15494.5, 0.00256431/step, 2.88128 hours remaining, 211.210938 MB of memory in use. ENERGY: 5955000 561.0504 1809.7070 1726.2188 101.4996 -211928.7445 17983.0835 0.0000 0.0000 34452.5868 -155294.5984 298.7907 -189747.1852 -155201.6616 299.7975 -61.5538 -29.5211 562071.0282 -4.8438 -4.8212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5955000 WRITING COORDINATES TO DCD FILE MD.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 -264.101 161.088 -77.1711 161.087 172.104 -20.5286 -77.1706 -20.5271 -352.323 GPRESSURE: 5956000 -230.98 189.616 -69.07 172.83 181.218 -14.0018 -39.4148 31.151 -297.963 PRESSAVG: 5956000 -1.31324 -22.6684 11.1701 -22.6684 -0.791578 -10.0329 11.1701 -10.0328 0.42334 GPRESSAVG: 5956000 -1.21289 -22.7136 11.4226 -23.5218 -1.0828 -9.29045 10.9471 -10.3276 0.490639 TIMING: 5956000 CPU: 15497.2, 0.00272257/step Wall: 15497.2, 0.00272257/step, 3.05836 hours remaining, 211.335938 MB of memory in use. ENERGY: 5956000 576.6458 1802.5795 1731.4746 101.9152 -212233.3245 17946.6844 0.0000 0.0000 34903.5495 -155170.4755 302.7017 -190074.0250 -155079.2691 299.2413 -148.1067 -115.9082 562624.5585 -0.5605 -0.6017 LDB: ============= START OF LOAD BALANCING ============== 15501.2 LDB: ============== END OF LOAD BALANCING =============== 15501.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15501.2 LDB: ============= START OF LOAD BALANCING ============== 15501.5 LDB: Largest compute 5841 load 0.021031 is 17.6% of average load 0.119322 LDB: Average compute 0.001340 is 1.1% of average load 0.119322 LDB: TIME 15501.5 LOAD: AVG 0.119322 MAX 0.162583 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.848 MB LDB: TIME 15501.5 LOAD: AVG 0.119322 MAX 0.162583 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.848 MB LDB: TIME 15501.5 LOAD: AVG 0.119322 MAX 0.162583 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.848 MB LDB: ============== END OF LOAD BALANCING =============== 15501.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15501.5 PRESSURE: 5957000 -191.355 34.0416 133.921 34.0408 -10.4887 -84.1613 133.922 -84.1602 -57.7938 GPRESSURE: 5957000 -175.463 11.919 139.947 21.9442 10.7141 -35.3346 33.9841 -54.8604 12.0757 PRESSAVG: 5957000 0.53395 23.1234 -12.7476 23.1234 -20.8933 32.9177 -12.7476 32.9177 19.1412 GPRESSAVG: 5957000 0.310693 23.3332 -12.7931 23.4601 -20.7654 32.2755 -12.5468 33.0192 19.2318 TIMING: 5957000 CPU: 15499.8, 0.00257048/step Wall: 15499.8, 0.00257048/step, 2.88679 hours remaining, 210.902344 MB of memory in use. ENERGY: 5957000 630.2536 1727.9183 1731.0651 96.6141 -211926.6269 18084.9126 0.0000 0.0000 34306.3733 -155349.4900 297.5227 -189655.8633 -155246.5081 299.5306 -86.5457 -50.8910 560153.9613 -0.4060 -0.4076 PRESSURE: 5958000 -347.356 60.6825 -110.006 60.6838 -106.081 16.8181 -110.005 16.8181 -14.8801 GPRESSURE: 5958000 -276.235 32.2201 -129.335 54.4152 -148.655 10.8276 -98.0259 -49.0573 37.9144 PRESSAVG: 5958000 -11.3118 2.79435 -14.0849 2.79436 19.7153 4.50106 -14.0849 4.50104 15.3698 GPRESSAVG: 5958000 -11.3691 2.45886 -13.9785 2.67315 20.0572 4.30979 -14.4102 4.51023 15.1873 TIMING: 5958000 CPU: 15502.3, 0.00256584/step Wall: 15502.3, 0.00256584/step, 2.88087 hours remaining, 210.902344 MB of memory in use. ENERGY: 5958000 590.7187 1750.5043 1773.4292 99.6610 -211910.6284 17994.5684 0.0000 0.0000 34498.3561 -155203.3908 299.1876 -189701.7469 -155108.4946 299.4900 -156.1055 -128.9918 562659.5576 7.9244 7.9585 PRESSURE: 5959000 1.27191 117.61 122.885 117.61 80.5648 38.5866 122.885 38.5881 -148.886 GPRESSURE: 5959000 55.4245 53.3267 176.593 77.469 44.6946 -55.9463 65.1084 29.3215 -75.4296 PRESSAVG: 5959000 -11.4925 -5.18632 -9.18249 -5.18634 1.15269 -10.2782 -9.1825 -10.2782 6.45555 GPRESSAVG: 5959000 -11.1582 -4.88251 -9.12829 -4.83606 0.68329 -10.5553 -8.71096 -10.299 6.62156 TIMING: 5959000 CPU: 15504.9, 0.00256398/step Wall: 15504.9, 0.00256398/step, 2.87806 hours remaining, 210.902344 MB of memory in use. ENERGY: 5959000 589.2177 1782.8865 1736.7639 102.0175 -212221.9946 18177.1112 0.0000 0.0000 34320.7742 -155513.2237 297.6476 -189833.9979 -155421.7636 299.6272 -22.3498 8.2298 560646.7646 -1.2948 -1.2845 PRESSURE: 5960000 56.4052 69.6525 69.5049 69.6529 125.819 -88.9141 69.5055 -88.9147 114.019 GPRESSURE: 5960000 95.5781 27.0031 51.2511 49.5224 154.603 37.2146 69.7008 -182.092 139.835 PRESSAVG: 5960000 -34.0488 -11.8133 7.41422 -11.8133 33.3007 4.59332 7.41422 4.59334 7.60437 GPRESSAVG: 5960000 -34.1251 -11.8148 7.08382 -12.0362 33.8366 4.8929 7.31456 4.45259 7.35204 TIMING: 5960000 CPU: 15507.4, 0.00255982/step Wall: 15507.4, 0.00255982/step, 2.87268 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: 5960000 616.0075 1771.8557 1708.0031 104.4676 -212684.0939 18551.7378 0.0000 0.0000 34232.1413 -155699.8809 296.8789 -189932.0222 -155607.1877 298.1575 98.7479 130.0054 560830.4463 2.2854 2.3545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5960000 WRITING COORDINATES TO DCD FILE MD.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 ============== 15511.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15511.5 LDB: =============== DONE WITH MIGRATION ================ 15511.5 LDB: ============= START OF LOAD BALANCING ============== 15511.8 LDB: Largest compute 5840 load 0.020208 is 16.9% of average load 0.119234 LDB: Average compute 0.001337 is 1.1% of average load 0.119234 LDB: TIME 15511.8 LOAD: AVG 0.119234 MAX 0.161889 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.727 MB LDB: TIME 15511.8 LOAD: AVG 0.119234 MAX 0.161889 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: TIME 15511.8 LOAD: AVG 0.119234 MAX 0.161889 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: ============== END OF LOAD BALANCING =============== 15511.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15511.8 PRESSURE: 5961000 -199.223 -16.1019 -146.667 -16.1023 -278.535 -2.64254 -146.668 -2.64248 88.3705 GPRESSURE: 5961000 -155.431 64.6441 -64.1797 -18.6779 -231.053 -63.8162 -211.137 -17.342 102.853 PRESSAVG: 5961000 -47.7467 -0.863901 -0.349087 -0.863873 -0.72781 -11.1899 -0.349135 -11.1899 41.2119 GPRESSAVG: 5961000 -47.8155 -1.22285 -0.113884 -0.588286 -0.980292 -11.0309 -0.862689 -11.0003 41.3898 TIMING: 5961000 CPU: 15510, 0.00258536/step Wall: 15510, 0.00258536/step, 2.90063 hours remaining, 211.281250 MB of memory in use. ENERGY: 5961000 592.1494 1754.7848 1714.4523 105.9403 -212497.3690 18223.3004 0.0000 0.0000 34624.0788 -155482.6630 300.2780 -190106.7418 -155388.1231 298.5932 -129.7957 -94.5436 562121.3548 -2.4209 -2.4686 PRESSURE: 5962000 -96.3178 78.7481 -27.7539 78.7483 281.84 80.115 -27.7546 80.1151 129.137 GPRESSURE: 5962000 -34.4185 51.0839 -57.8917 146.263 284.525 31.8133 -25.7478 117.988 156.251 PRESSAVG: 5962000 -31.4928 16.5158 20.6534 16.5158 29.2531 -37.1164 20.6534 -37.1164 -0.406263 GPRESSAVG: 5962000 -31.1527 17.1637 20.871 16.0885 29.2051 -37.1874 20.9329 -36.8739 -0.662836 TIMING: 5962000 CPU: 15512.6, 0.00256521/step Wall: 15512.6, 0.00256521/step, 2.87731 hours remaining, 211.281250 MB of memory in use. ENERGY: 5962000 618.3174 1825.7176 1735.1119 104.2973 -212843.6961 18537.2838 0.0000 0.0000 34295.7704 -155727.1977 297.4307 -190022.9680 -155629.2920 298.2919 104.8864 135.4526 561022.0208 -0.8820 -0.8701 PRESSURE: 5963000 -6.91877 -48.2016 48.579 -48.2008 156.582 98.2337 48.5793 98.2349 -392.343 GPRESSURE: 5963000 -36.0129 -61.4114 56.5369 9.79781 228.401 77.9635 42.1021 91.0045 -329.065 PRESSAVG: 5963000 -22.8116 -0.84503 -14.8464 -0.845032 21.7874 -2.67975 -14.8464 -2.67973 -10.0321 GPRESSAVG: 5963000 -23.3945 -0.825914 -15.2722 -0.902919 21.9603 -2.88218 -14.7699 -3.03915 -9.84332 TIMING: 5963000 CPU: 15515.2, 0.00256492/step Wall: 15515.2, 0.00256492/step, 2.87627 hours remaining, 211.281250 MB of memory in use. ENERGY: 5963000 582.0642 1778.4292 1746.8631 86.9026 -212618.3950 18169.9821 0.0000 0.0000 34439.5938 -155814.5601 298.6780 -190254.1539 -155721.0779 298.3672 -80.8934 -45.5591 560004.2756 -3.6854 -3.7592 PRESSURE: 5964000 -290.003 71.0334 -76.6236 71.033 -162.234 -91.6336 -76.6259 -91.6358 -92.4126 GPRESSURE: 5964000 -214.452 23.5606 -29.0629 49.2548 -93.9001 -69.2353 -108.508 -115.636 -141.2 PRESSAVG: 5964000 35.3721 22.4207 -8.50175 22.4207 -1.23043 9.29289 -8.50178 9.29286 -33.6102 GPRESSAVG: 5964000 35.5075 22.0338 -8.56468 22.3629 -0.88333 9.19685 -8.38668 9.98338 -33.9531 TIMING: 5964000 CPU: 15517.7, 0.00256345/step Wall: 15517.7, 0.00256345/step, 2.87391 hours remaining, 211.281250 MB of memory in use. ENERGY: 5964000 585.1492 1818.3580 1727.8856 109.3572 -211786.0493 17789.3108 0.0000 0.0000 34308.2913 -155447.6973 297.5393 -189755.9886 -155356.7843 298.8963 -181.5497 -149.8509 561709.4144 0.1771 0.2237 LDB: ============= START OF LOAD BALANCING ============== 15521.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15521.8 LDB: =============== DONE WITH MIGRATION ================ 15521.8 LDB: ============= START OF LOAD BALANCING ============== 15522 LDB: Largest compute 5840 load 0.023161 is 19.4% of average load 0.119244 LDB: Average compute 0.001340 is 1.1% of average load 0.119244 LDB: TIME 15522 LOAD: AVG 0.119244 MAX 0.162958 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.625 MB LDB: TIME 15522 LOAD: AVG 0.119244 MAX 0.162958 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.695 MB LDB: TIME 15522 LOAD: AVG 0.119244 MAX 0.162958 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.695 MB LDB: ============== END OF LOAD BALANCING =============== 15522 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15522 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5965000 WRITING COORDINATES TO RESTART FILE AT STEP 5965000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5965000 -12.0483 116.477 4.43254 116.476 339.591 -166.066 4.431 -166.065 165.867 GPRESSURE: 5965000 3.66056 -36.8171 -14.9156 149.424 385.442 -152.512 44.2607 -157.108 195.036 PRESSAVG: 5965000 4.97691 -11.7051 -9.21818 -11.7051 -0.708855 -4.59723 -9.2182 -4.59723 6.95333 GPRESSAVG: 5965000 4.92463 -11.3117 -9.50499 -11.5551 -0.973367 -4.76599 -9.07197 -4.61233 7.24169 TIMING: 5965000 CPU: 15520.4, 0.00263738/step Wall: 15520.4, 0.00263738/step, 2.95606 hours remaining, 212.308594 MB of memory in use. ENERGY: 5965000 591.7497 1803.6132 1693.4056 97.1086 -212378.2441 18341.0308 0.0000 0.0000 34642.7703 -155208.5659 300.4401 -189851.3362 -155119.4870 299.2839 164.4699 194.7126 561936.5513 3.7405 3.7310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5965000 WRITING VELOCITIES TO RESTART FILE AT STEP 5965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5966000 143.838 29.51 -186.79 29.5103 224.87 124.858 -186.789 124.858 114.38 GPRESSURE: 5966000 148.379 -1.67638 -105.083 132.233 283.1 146.582 -173.804 88.7237 145.908 PRESSAVG: 5966000 -0.191745 -8.95287 10.1508 -8.9529 -11.1691 -4.35494 10.1508 -4.35492 -0.320754 GPRESSAVG: 5966000 0.332059 -9.16807 10.7997 -8.55518 -11.1368 -4.18107 9.96873 -4.35387 -0.687897 TIMING: 5966000 CPU: 15522.9, 0.00256306/step Wall: 15522.9, 0.00256306/step, 2.87205 hours remaining, 212.308594 MB of memory in use. ENERGY: 5966000 585.9938 1748.1919 1710.3250 113.2079 -212690.1039 18391.5877 0.0000 0.0000 34726.0123 -155414.7853 301.1620 -190140.7976 -155317.1018 299.2387 161.0293 192.4624 559375.6851 -3.8939 -3.8309 PRESSURE: 5967000 -79.9115 239.227 68.063 239.226 99.4292 -30.2951 68.0621 -30.2947 -22.5309 GPRESSURE: 5967000 -53.009 196.223 113.978 238.004 101.608 26.8437 -28.9723 -35.4227 47.2395 PRESSAVG: 5967000 -8.07027 24.5964 -7.09615 24.5965 12.1461 10.8249 -7.09616 10.8249 -6.01437 GPRESSAVG: 5967000 -8.26859 24.5692 -7.56462 24.1416 12.3314 10.8147 -6.74855 10.8791 -5.93215 TIMING: 5967000 CPU: 15525.5, 0.00255583/step Wall: 15525.5, 0.00255583/step, 2.86324 hours remaining, 212.308594 MB of memory in use. ENERGY: 5967000 608.5133 1748.8266 1725.9660 108.9908 -212048.6487 18195.8745 0.0000 0.0000 34399.4855 -155260.9920 298.3302 -189660.4775 -155166.1288 299.2489 -1.0044 31.9461 561270.0658 -0.6462 -0.6231 PRESSURE: 5968000 -180.034 40.9085 80.2694 40.9088 -6.70594 -28.1486 80.2694 -28.1496 209.394 GPRESSURE: 5968000 -100.615 0.56495 21.0791 16.3981 16.7013 41.9404 74.9024 -129.032 203.147 PRESSAVG: 5968000 11.7563 -2.27167 18.3449 -2.27167 -24.245 6.71305 18.3449 6.71304 31.1857 GPRESSAVG: 5968000 11.89 -2.45158 18.4051 -2.11375 -24.2334 6.84216 18.0121 6.76751 31.1193 TIMING: 5968000 CPU: 15528, 0.0025642/step Wall: 15528, 0.0025642/step, 2.8719 hours remaining, 212.308594 MB of memory in use. ENERGY: 5968000 621.3372 1700.1370 1756.2567 105.0390 -212331.6517 18133.3366 0.0000 0.0000 34570.4100 -155445.1351 299.8125 -190015.5451 -155360.0349 299.1980 7.5514 39.7445 559363.6491 6.2323 6.2586 LDB: ============= START OF LOAD BALANCING ============== 15532.1 LDB: ============== END OF LOAD BALANCING =============== 15532.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15532.1 LDB: ============= START OF LOAD BALANCING ============== 15532.3 LDB: Largest compute 5840 load 0.022463 is 18.8% of average load 0.119309 LDB: Average compute 0.001339 is 1.1% of average load 0.119309 LDB: TIME 15532.3 LOAD: AVG 0.119309 MAX 0.160593 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.406 MB LDB: TIME 15532.3 LOAD: AVG 0.119309 MAX 0.160593 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.605 MB LDB: TIME 15532.3 LOAD: AVG 0.119309 MAX 0.160593 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.605 MB LDB: ============== END OF LOAD BALANCING =============== 15532.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15532.3 PRESSURE: 5969000 -163.421 -41.7542 19.504 -41.7548 255.632 -49.6401 19.5041 -49.6402 87.9754 GPRESSURE: 5969000 -137.499 -4.79679 -13.2513 -77.2799 239.213 -46.8382 52.6224 22.3789 190.389 PRESSAVG: 5969000 -37.9182 -0.484552 -2.68577 -0.484558 16.581 7.0306 -2.68576 7.03056 30.6623 GPRESSAVG: 5969000 -37.9231 -0.523361 -2.57557 -0.465704 16.5707 7.12025 -2.61021 7.21601 30.7795 TIMING: 5969000 CPU: 15530.6, 0.0025794/step Wall: 15530.6, 0.0025794/step, 2.88822 hours remaining, 211.085938 MB of memory in use. ENERGY: 5969000 587.2014 1772.0247 1741.7260 114.7405 -212039.2002 18221.8131 0.0000 0.0000 34583.2209 -155018.4736 299.9236 -189601.6944 -154919.7282 299.6987 60.0622 97.3676 562979.1133 3.1084 3.1424 PRESSURE: 5970000 1.30443 268.923 194.798 268.924 175.946 35.0308 194.798 35.03 39.3652 GPRESSURE: 5970000 76.2196 340.927 199.482 154.403 232.874 76.6834 210.869 -46.7905 9.11077 PRESSAVG: 5970000 16.8049 1.14542 0.0888327 1.14536 -13.1486 27.303 0.0888412 27.303 7.67567 GPRESSAVG: 5970000 16.6533 1.72986 -0.0495429 0.903583 -13.3261 27.406 -0.0334557 26.7951 7.92545 TIMING: 5970000 CPU: 15533.2, 0.00256922/step Wall: 15533.2, 0.00256922/step, 2.8761 hours remaining, 211.085938 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: 5970000 619.0780 1755.2786 1710.1096 91.1636 -212230.4676 18367.8814 0.0000 0.0000 34591.1569 -155095.7994 299.9925 -189686.9563 -155004.4509 299.6015 72.2052 106.0682 561538.1103 3.7773 3.7509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5970000 WRITING COORDINATES TO DCD FILE MD.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 169.457 24.6804 21.6413 24.681 -32.5451 14.3776 21.6413 14.3771 160.922 GPRESSURE: 5971000 183.949 101.392 11.7897 -31.4028 30.2647 41.1467 25.0952 68.2551 180.148 PRESSAVG: 5971000 30.1684 11.3275 -11.5731 11.3275 -25.6849 12.9247 -11.5731 12.9247 12.0567 GPRESSAVG: 5971000 29.9785 11.3356 -11.3463 11.0766 -25.3938 13.1118 -11.4561 13.4247 11.8702 TIMING: 5971000 CPU: 15535.8, 0.00258799/step Wall: 15535.8, 0.00258799/step, 2.89639 hours remaining, 211.085938 MB of memory in use. ENERGY: 5971000 602.4081 1789.5412 1751.3013 93.8506 -212312.3422 18412.6052 0.0000 0.0000 34702.7947 -154959.8412 300.9606 -189662.6359 -154862.7640 300.3940 99.2780 131.4536 560012.6528 5.5134 5.4850 PRESSURE: 5972000 -62.6774 27.6978 -90.8098 27.6985 73.7952 -46.6878 -90.8106 -46.6871 110.597 GPRESSURE: 5972000 -70.9803 -6.50073 -42.7054 35.9847 105.08 -67.7672 -128.939 -99.6942 190.953 PRESSAVG: 5972000 -19.2589 2.12618 13.5188 2.12617 23.5871 -13.3934 13.5188 -13.3934 13.0509 GPRESSAVG: 5972000 -19.3829 1.76566 13.3679 2.63251 23.7629 -13.8846 13.6114 -13.533 12.9976 TIMING: 5972000 CPU: 15538.3, 0.00256073/step Wall: 15538.3, 0.00256073/step, 2.86517 hours remaining, 211.085938 MB of memory in use. ENERGY: 5972000 617.1058 1738.2122 1750.3330 88.5933 -212309.9461 18454.8111 0.0000 0.0000 34361.1848 -155299.7059 297.9980 -189660.8906 -155208.0471 299.4362 40.5716 75.0175 562747.9848 5.7931 5.7925 LDB: ============= START OF LOAD BALANCING ============== 15542.4 LDB: ============== END OF LOAD BALANCING =============== 15542.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15542.4 LDB: ============= START OF LOAD BALANCING ============== 15542.6 LDB: Largest compute 5840 load 0.023626 is 19.8% of average load 0.119238 LDB: Average compute 0.001340 is 1.1% of average load 0.119238 LDB: TIME 15542.6 LOAD: AVG 0.119238 MAX 0.163135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 15542.6 LOAD: AVG 0.119238 MAX 0.163135 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: TIME 15542.6 LOAD: AVG 0.119238 MAX 0.163135 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.348 MB LDB: ============== END OF LOAD BALANCING =============== 15542.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15542.6 PRESSURE: 5973000 190.071 -37.3798 -103.931 -37.3797 -292.129 -101.287 -103.932 -101.286 101.127 GPRESSURE: 5973000 185.882 -20.9292 -55.672 -137.018 -238.53 -15.7427 -44.9723 -179.35 142.403 PRESSAVG: 5973000 34.6655 3.47591 -7.73214 3.47593 -16.6479 -16.4117 -7.73212 -16.4117 -25.2065 GPRESSAVG: 5973000 34.9679 3.75931 -7.86239 3.1997 -16.833 -16.161 -7.57181 -16.5075 -25.308 TIMING: 5973000 CPU: 15540.9, 0.00257627/step Wall: 15540.9, 0.00257627/step, 2.88185 hours remaining, 212.449219 MB of memory in use. ENERGY: 5973000 586.0614 1801.8589 1722.0908 101.9025 -212501.5663 18265.5582 0.0000 0.0000 34521.3424 -155502.7520 299.3870 -190024.0944 -155413.5594 298.7382 -0.3102 29.9183 561797.2523 -2.3963 -2.3910 PRESSURE: 5974000 -56.567 -13.6 -78.7127 -13.5989 -128.148 -80.3491 -78.7135 -80.347 -16.493 GPRESSURE: 5974000 -66.5445 24.2934 -59.7028 -94.2304 -58.2269 -112.585 -88.2854 -111.047 14.486 PRESSAVG: 5974000 -43.9817 16.2575 -22.3618 16.2575 44.8239 -6.05152 -22.3619 -6.05153 -11.847 GPRESSAVG: 5974000 -44.141 16.2803 -21.9418 16.2552 44.8739 -5.90286 -22.3782 -6.28837 -12.0911 TIMING: 5974000 CPU: 15543.5, 0.00256202/step Wall: 15543.5, 0.00256202/step, 2.86519 hours remaining, 212.519531 MB of memory in use. ENERGY: 5974000 610.6573 1829.4810 1733.1711 97.7639 -212403.2854 18060.3654 0.0000 0.0000 34635.2112 -155436.6356 300.3745 -190071.8468 -155341.2278 298.9634 -67.0694 -36.7618 561837.5868 -3.6682 -3.7861 PRESSURE: 5975000 56.0932 140.564 79.4405 140.563 -12.3342 58.8691 79.4393 58.8687 -15.2401 GPRESSURE: 5975000 63.4363 161.481 19.9104 161.071 25.6749 99.4899 92.7916 65.0109 46.8262 PRESSAVG: 5975000 -13.8216 6.2655 -16.3271 6.26548 43.9892 -12.4365 -16.3271 -12.4366 -17.4353 GPRESSAVG: 5975000 -13.7647 6.08277 -16.7816 6.25908 44.1595 -12.4873 -16.1825 -12.3004 -17.6148 TIMING: 5975000 CPU: 15546, 0.00256059/step Wall: 15546, 0.00256059/step, 2.86288 hours remaining, 212.519531 MB of memory in use. ENERGY: 5975000 611.4049 1795.8040 1727.5992 101.6564 -212537.2946 18273.4269 0.0000 0.0000 34249.9782 -155777.4249 297.0336 -190027.4031 -155681.7043 298.2351 9.5063 45.3125 561076.6115 4.2441 4.2600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5975000 WRITING COORDINATES TO DCD FILE MD.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 189.991 70.5532 66.2525 70.5522 116.995 45.1953 66.2519 45.196 274.504 GPRESSURE: 5976000 189.103 83.7211 9.13937 36.1573 129.146 50.1487 143.955 45.999 352.791 PRESSAVG: 5976000 -5.3733 -13.8293 13.8114 -13.8293 6.4679 -5.50189 13.8114 -5.50188 5.08207 GPRESSAVG: 5976000 -5.30329 -13.1734 13.9647 -14.0006 6.07446 -5.45415 13.758 -5.50071 5.29871 TIMING: 5976000 CPU: 15548.6, 0.00257879/step Wall: 15548.6, 0.00257879/step, 2.88252 hours remaining, 212.644531 MB of memory in use. ENERGY: 5976000 608.8235 1773.8460 1742.9874 106.3286 -212932.9577 18557.2936 0.0000 0.0000 34215.7892 -155927.8894 296.7371 -190143.6786 -155841.3833 297.7512 193.8298 223.6802 559484.8758 2.0589 2.0233 LDB: ============= START OF LOAD BALANCING ============== 15552.7 LDB: ============== END OF LOAD BALANCING =============== 15552.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15552.7 LDB: ============= START OF LOAD BALANCING ============== 15552.9 LDB: Largest compute 5840 load 0.021685 is 18.2% of average load 0.119252 LDB: Average compute 0.001336 is 1.1% of average load 0.119252 LDB: TIME 15552.9 LOAD: AVG 0.119252 MAX 0.163004 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 15552.9 LOAD: AVG 0.119252 MAX 0.163004 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 15552.9 LOAD: AVG 0.119252 MAX 0.163004 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 15552.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15552.9 PRESSURE: 5977000 -163.276 -17.358 36.0827 -17.3575 -122.398 122.172 36.0836 122.172 -88.019 GPRESSURE: 5977000 -126.76 56.2693 118.221 -85.2133 -146.416 47.5555 6.07313 172.715 -17.1442 PRESSAVG: 5977000 -35.3061 -17.1752 4.34301 -17.1752 48.3786 -8.46228 4.34301 -8.46229 17.9942 GPRESSAVG: 5977000 -35.308 -17.324 4.45678 -16.8264 48.0632 -8.4562 4.42362 -8.33241 18.1744 TIMING: 5977000 CPU: 15551.2, 0.00258232/step Wall: 15551.2, 0.00258232/step, 2.88575 hours remaining, 211.808594 MB of memory in use. ENERGY: 5977000 618.0419 1783.0364 1758.0039 99.3871 -212496.4191 18182.1173 0.0000 0.0000 34329.7831 -155726.0493 297.7257 -190055.8324 -155638.3661 297.5390 -124.5641 -96.7735 560691.6197 10.3556 10.3099 PRESSURE: 5978000 -283.344 -37.5649 11.1861 -37.5644 -114.719 -274.119 11.1867 -274.121 206.082 GPRESSURE: 5978000 -236.002 -67.125 -75.8682 14.3149 -17.9109 -236.929 56.5986 -311.666 161.692 PRESSAVG: 5978000 -44.6713 15.1529 -7.25166 15.1529 46.2067 2.48206 -7.25163 2.48203 10.6511 GPRESSAVG: 5978000 -44.545 15.2215 -7.50597 14.6464 46.1852 2.4029 -7.24434 2.37601 10.6529 TIMING: 5978000 CPU: 15553.8, 0.00257756/step Wall: 15553.8, 0.00257756/step, 2.87971 hours remaining, 212.007812 MB of memory in use. ENERGY: 5978000 627.9958 1823.7962 1738.8011 90.9089 -212492.1268 18142.2286 0.0000 0.0000 34299.9278 -155768.4684 297.4668 -190068.3962 -155671.3474 298.4514 -63.9937 -30.7403 562015.4584 4.0622 4.0977 PRESSURE: 5979000 -15.3082 -63.0356 173.572 -63.0354 -87.0204 1.21379 173.572 1.21409 -86.6387 GPRESSURE: 5979000 10.4886 -108.332 134.318 -109.013 -42.3147 10.7186 235.48 -17.8228 -58.2843 PRESSAVG: 5979000 -14.3083 -0.500435 16.9929 -0.500431 7.1237 19.8779 16.9929 19.8779 6.5658 GPRESSAVG: 5979000 -14.4353 -0.655458 17.687 -0.0605923 7.37079 19.8254 16.9128 19.8122 6.54559 TIMING: 5979000 CPU: 15556.3, 0.00256498/step Wall: 15556.3, 0.00256498/step, 2.86494 hours remaining, 212.007812 MB of memory in use. ENERGY: 5979000 579.0921 1778.4777 1741.3644 98.9705 -212142.4294 17959.4900 0.0000 0.0000 34491.6542 -155493.3805 299.1295 -189985.0347 -155396.7945 298.5321 -62.9891 -30.0368 561389.5214 -0.2063 -0.1730 PRESSURE: 5980000 149.053 -59.2655 100.963 -59.2643 155.975 -223.463 100.965 -223.463 -79.7819 GPRESSURE: 5980000 117.633 -2.96918 42.9079 -139.182 197.182 -215.272 140.361 -192.541 12.3714 PRESSAVG: 5980000 26.8909 6.96623 -6.19324 6.96622 -7.10263 -28.8116 -6.19324 -28.8116 -17.6119 GPRESSAVG: 5980000 27.1233 6.94971 -6.74259 6.64582 -6.83833 -28.9221 -6.36211 -28.4632 -18.1513 TIMING: 5980000 CPU: 15558.9, 0.00256336/step Wall: 15558.9, 0.00256336/step, 2.86242 hours remaining, 212.007812 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: 5980000 617.4815 1750.3857 1735.6306 97.1786 -212809.4729 18377.0849 0.0000 0.0000 34536.2402 -155695.4714 299.5162 -190231.7116 -155599.7454 298.8621 75.0820 109.0621 560082.7582 0.7254 0.7112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5980000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5980000 WRITING COORDINATES TO RESTART FILE AT STEP 5980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15563 LDB: ============== END OF LOAD BALANCING =============== 15563 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15563 LDB: ============= START OF LOAD BALANCING ============== 15563.3 LDB: Largest compute 5840 load 0.022506 is 18.9% of average load 0.119303 LDB: Average compute 0.001339 is 1.1% of average load 0.119303 LDB: TIME 15563.3 LOAD: AVG 0.119303 MAX 0.16508 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.836 MB LDB: TIME 15563.3 LOAD: AVG 0.119303 MAX 0.16508 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.039 MB LDB: TIME 15563.3 LOAD: AVG 0.119303 MAX 0.16508 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15563.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15563.3 PRESSURE: 5981000 45.5466 29.1443 87.5378 29.1435 -232.306 72.5089 87.5374 72.5091 -188.561 GPRESSURE: 5981000 87.5492 57.1397 71.2955 -38.6899 -228.289 110.33 71.7756 48.5647 -139.322 PRESSAVG: 5981000 15.2518 16.1591 33.4926 16.1591 40.8733 -30.1659 33.4926 -30.1659 -50.3972 GPRESSAVG: 5981000 15.1538 16.4932 33.91 16.3242 40.7212 -30.1241 33.4942 -30.4633 -50.0356 TIMING: 5981000 CPU: 15561.6, 0.00265633/step Wall: 15561.6, 0.00265633/step, 2.9655 hours remaining, 213.671875 MB of memory in use. ENERGY: 5981000 625.2673 1793.6265 1734.6053 109.5233 -212702.7762 18270.9427 0.0000 0.0000 34546.4734 -155622.3377 299.6049 -190168.8110 -155526.5029 298.7643 -125.1068 -93.3540 561114.1221 1.9093 1.9465 PRESSURE: 5982000 -76.6859 110.712 9.85389 110.712 9.25067 -74.2541 9.85428 -74.2539 -124.222 GPRESSURE: 5982000 -87.9404 2.13042 27.6883 126.443 63.3058 -12.4176 -6.02329 -135.852 -63.5723 PRESSAVG: 5982000 45.6011 -9.48554 -0.789823 -9.48557 -25.3132 -10.5016 -0.789858 -10.5016 -11.5791 GPRESSAVG: 5982000 45.4975 -9.76377 -1.02776 -9.15442 -25.2218 -10.0853 -0.943789 -10.5358 -11.5624 TIMING: 5982000 CPU: 15564.1, 0.00255515/step Wall: 15564.1, 0.00255515/step, 2.85183 hours remaining, 213.671875 MB of memory in use. ENERGY: 5982000 632.9386 1768.9631 1704.2954 99.1347 -212131.1066 18111.9625 0.0000 0.0000 34358.2969 -155455.5153 297.9730 -189813.8122 -155363.7803 298.2926 -63.8858 -29.4023 561376.1859 2.9029 2.9044 PRESSURE: 5983000 220.673 89.2443 -161.478 89.2439 -5.96216 62.0284 -161.478 62.0267 245.245 GPRESSURE: 5983000 282.671 70.5863 -216.875 96.1797 68.1711 114.807 -64.6726 -37.7134 192.19 PRESSAVG: 5983000 7.93273 -0.579258 20.0812 -0.579254 -9.06682 19.4711 20.0812 19.4711 23.8568 GPRESSAVG: 5983000 8.03452 -0.795736 20.1963 -0.684693 -9.06368 19.0945 20.1159 19.5249 23.702 TIMING: 5983000 CPU: 15566.7, 0.00256068/step Wall: 15566.7, 0.00256068/step, 2.85729 hours remaining, 213.671875 MB of memory in use. ENERGY: 5983000 615.6566 1745.4773 1712.8224 106.1026 -212064.5467 18317.6142 0.0000 0.0000 34373.7406 -155193.1329 298.1069 -189566.8736 -155108.8041 299.1385 153.3186 181.0107 560726.3963 7.5742 7.5576 PRESSURE: 5984000 -40.5641 -7.84213 20.7275 -7.84175 15.9519 119.738 20.7277 119.737 115.975 GPRESSURE: 5984000 41.5962 -87.8632 44.3143 25.5645 55.2116 148.623 -20.9182 86.9706 90.7387 PRESSAVG: 5984000 -29.701 4.39672 15.6789 4.3967 12.7896 24.9122 15.6789 24.9123 21.7303 GPRESSAVG: 5984000 -29.8195 4.64739 15.295 4.13585 12.7923 25.3471 15.7393 24.3589 21.7438 TIMING: 5984000 CPU: 15569.2, 0.00255542/step Wall: 15569.2, 0.00255542/step, 2.85072 hours remaining, 213.671875 MB of memory in use. ENERGY: 5984000 588.6993 1784.9990 1732.4740 103.4241 -212597.4870 18373.8760 0.0000 0.0000 34521.5998 -155492.4149 299.3892 -190014.0147 -155396.0330 299.1158 30.4542 62.5155 559950.6399 1.6063 1.5722 LDB: ============= START OF LOAD BALANCING ============== 15573.3 LDB: ============== END OF LOAD BALANCING =============== 15573.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15573.3 LDB: ============= START OF LOAD BALANCING ============== 15573.5 LDB: Largest compute 5840 load 0.024508 is 20.5% of average load 0.119264 LDB: Average compute 0.001339 is 1.1% of average load 0.119264 LDB: TIME 15573.5 LOAD: AVG 0.119264 MAX 0.165155 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 15573.5 LOAD: AVG 0.119264 MAX 0.165155 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: TIME 15573.5 LOAD: AVG 0.119264 MAX 0.165155 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: ============== END OF LOAD BALANCING =============== 15573.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15573.5 WRITING COORDINATES TO DCD FILE MD.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: 5985000 71.6824 -51.9195 116.872 -51.9201 -88.8611 45.2298 116.873 45.2301 130.691 GPRESSURE: 5985000 111.178 39.8686 106.884 -114.159 -42.1134 -40.5881 164.617 82.8878 137.675 PRESSAVG: 5985000 18.3581 -44.0836 10.5995 -44.0837 -14.1803 13.9914 10.5995 13.9915 17.6096 GPRESSAVG: 5985000 18.3566 -44.1492 10.9662 -43.8991 -14.1162 14.0351 10.3628 14.3315 17.339 TIMING: 5985000 CPU: 15571.8, 0.00259249/step Wall: 15571.8, 0.00259249/step, 2.89135 hours remaining, 212.703125 MB of memory in use. ENERGY: 5985000 585.3607 1798.7371 1725.9665 109.6899 -211997.3236 17979.3119 0.0000 0.0000 34626.0188 -155172.2387 300.2948 -189798.2575 -155075.3334 299.5233 37.8374 68.9132 560977.8340 7.2625 7.1931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5985000 PRESSURE: 5986000 -108.894 -114.053 -110.632 -114.052 94.3703 103.419 -110.631 103.419 34.0621 GPRESSURE: 5986000 -59.4075 -156.761 -177.944 -154.882 148.132 126.005 -72.1261 99.1397 23.9579 PRESSAVG: 5986000 -12.7429 17.5684 -1.99657 17.5684 22.2229 8.45074 -1.99656 8.45075 1.02161 GPRESSAVG: 5986000 -13.0621 17.4177 -2.42506 17.6342 22.2965 8.07027 -1.72372 8.78251 1.2568 TIMING: 5986000 CPU: 15574.4, 0.00256273/step Wall: 15574.4, 0.00256273/step, 2.85744 hours remaining, 212.703125 MB of memory in use. ENERGY: 5986000 590.6901 1728.5095 1750.2179 94.4415 -212418.2772 18149.6583 0.0000 0.0000 34846.6279 -155258.1319 302.2080 -190104.7598 -155158.9930 299.3452 6.5127 37.5606 561059.5167 3.5005 3.4970 PRESSURE: 5987000 20.8097 -71.6719 -144.351 -71.6719 -208.842 -13.2654 -144.352 -13.2653 -71.2103 GPRESSURE: 5987000 51.7447 -10.3829 -166.497 -97.8471 -154.972 -103.537 -108.754 -57.1776 -52.8028 PRESSAVG: 5987000 14.5734 -11.6293 5.03166 -11.6293 30.9741 15.7666 5.03164 15.7665 -52.9736 GPRESSAVG: 5987000 14.7653 -11.9492 5.19985 -11.5027 30.5676 15.7588 4.53949 15.4478 -52.9798 TIMING: 5987000 CPU: 15576.9, 0.00255561/step Wall: 15576.9, 0.00255561/step, 2.84879 hours remaining, 212.703125 MB of memory in use. ENERGY: 5987000 614.9845 1783.0138 1735.4697 107.7736 -212710.2400 18328.9726 0.0000 0.0000 34871.9252 -155268.1008 302.4274 -190140.0259 -155171.5045 299.9666 -86.4140 -52.0101 561539.8548 -2.4754 -2.5490 PRESSURE: 5988000 -6.17694 -46.8125 -57.9183 -46.8133 -87.6516 -60.0422 -57.9193 -60.0446 233.074 GPRESSURE: 5988000 50.466 -37.5513 -89.9596 -30.2825 -70.2438 -34.3791 -72.4184 -2.9838 263.587 PRESSAVG: 5988000 -4.19859 4.25395 -53.4083 4.25397 -36.8571 -5.96056 -53.4083 -5.96054 44.9477 GPRESSAVG: 5988000 -4.19419 4.46493 -53.0718 4.1518 -36.6051 -5.49689 -53.5131 -6.19375 44.7817 TIMING: 5988000 CPU: 15579.5, 0.00256809/step Wall: 15579.5, 0.00256809/step, 2.86199 hours remaining, 212.703125 MB of memory in use. ENERGY: 5988000 568.3651 1783.9346 1721.4358 115.3720 -212050.8468 18167.8882 0.0000 0.0000 34682.9497 -155010.9014 300.7885 -189693.8511 -154914.4624 299.9248 46.4153 81.2698 561884.8651 1.2973 1.3275 LDB: ============= START OF LOAD BALANCING ============== 15583.6 LDB: ============== END OF LOAD BALANCING =============== 15583.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15583.6 LDB: ============= START OF LOAD BALANCING ============== 15583.8 LDB: Largest compute 5840 load 0.023246 is 19.5% of average load 0.119252 LDB: Average compute 0.001334 is 1.1% of average load 0.119252 LDB: TIME 15583.8 LOAD: AVG 0.119252 MAX 0.166266 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.324 MB LDB: TIME 15583.8 LOAD: AVG 0.119252 MAX 0.166266 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: TIME 15583.8 LOAD: AVG 0.119252 MAX 0.166266 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15583.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15583.8 PRESSURE: 5989000 -90.0083 161.57 62.1162 161.57 -141.864 160.816 62.1168 160.816 -219.829 GPRESSURE: 5989000 -76.8353 215.458 37.0537 141.643 -107.044 129.471 30.037 160.566 -169.556 PRESSAVG: 5989000 -18.1273 2.82772 -6.86304 2.82769 -6.86287 -8.28208 -6.86305 -8.28208 25.06 GPRESSAVG: 5989000 -18.2939 3.16751 -6.9617 2.74804 -6.76433 -8.91328 -6.26796 -7.68177 25.2171 TIMING: 5989000 CPU: 15582.1, 0.00258673/step Wall: 15582.1, 0.00258673/step, 2.88204 hours remaining, 212.253906 MB of memory in use. ENERGY: 5989000 584.1217 1801.0881 1727.0092 97.0077 -212020.5913 17933.1639 0.0000 0.0000 34665.0179 -155213.1828 300.6330 -189878.2007 -155123.7816 300.2975 -150.5670 -117.8117 562568.1697 0.0233 0.0529 PRESSURE: 5990000 -79.1193 -97.901 -7.39057 -97.901 -69.7714 -89.0422 -7.39018 -89.0448 25.5498 GPRESSURE: 5990000 -25.1404 -118.534 -32.1916 -70.8089 -23.5314 -192.965 29.6 -84.895 32.8107 PRESSAVG: 5990000 -15.0285 -21.0778 -10.0287 -21.0778 -6.87507 -19.9256 -10.0287 -19.9256 27.1668 GPRESSAVG: 5990000 -14.5175 -21.3749 -10.3971 -21.1053 -7.12049 -19.3933 -10.0762 -20.8252 27.025 TIMING: 5990000 CPU: 15584.7, 0.00256423/step Wall: 15584.7, 0.00256423/step, 2.85627 hours remaining, 212.324219 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: 5990000 594.4482 1786.8099 1728.6178 110.4347 -211979.5872 18179.2554 0.0000 0.0000 34419.3927 -155160.6284 298.5028 -189580.0211 -155063.0779 299.6195 -41.1136 -5.2870 562696.1427 1.7544 1.7957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5990000 WRITING COORDINATES TO DCD FILE MD.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 -32.878 48.3028 39.1892 48.3014 70.2474 195.812 39.1894 195.813 88.2614 GPRESSURE: 5991000 21.8535 61.3208 43.7856 64.0747 93.9292 171.086 52.8925 141.795 107.046 PRESSAVG: 5991000 36.985 12.8411 -33.0196 12.8411 -12.0552 7.21582 -33.0196 7.21579 -16.7288 GPRESSAVG: 5991000 36.7716 12.6632 -32.8429 12.9815 -11.9794 7.18335 -33.0236 7.42398 -16.8251 TIMING: 5991000 CPU: 15587.2, 0.00258147/step Wall: 15587.2, 0.00258147/step, 2.87475 hours remaining, 212.324219 MB of memory in use. ENERGY: 5991000 604.3994 1731.1818 1753.0987 98.3833 -212156.7019 18225.7661 0.0000 0.0000 34471.2592 -155272.6134 298.9526 -189743.8725 -155171.7962 299.2899 41.8769 74.2764 561120.5317 2.7337 2.6557 PRESSURE: 5992000 -273.067 -14.0507 -21.0133 -14.0508 -34.6557 -188.434 -21.0123 -188.432 -42.0767 GPRESSURE: 5992000 -210.305 78.888 -9.45255 -64.542 11.9939 -214.833 -70.9866 -132.295 -50.9207 PRESSAVG: 5992000 -0.302186 -16.3859 5.08802 -16.3859 -1.67913 12.4986 5.08798 12.4986 -2.21275 GPRESSAVG: 5992000 -0.41544 -15.9968 5.20465 -16.8746 -1.63874 12.0993 5.06577 12.8968 -2.03947 TIMING: 5992000 CPU: 15589.8, 0.00256145/step Wall: 15589.8, 0.00256145/step, 2.85174 hours remaining, 212.324219 MB of memory in use. ENERGY: 5992000 605.6163 1726.3036 1749.5279 93.1926 -212639.5310 18351.4424 0.0000 0.0000 34643.7438 -155469.7045 300.4485 -190113.4483 -155377.4380 299.3992 -116.5998 -83.0772 562124.6405 -1.3980 -1.3646 LDB: ============= START OF LOAD BALANCING ============== 15593.8 LDB: ============== END OF LOAD BALANCING =============== 15593.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15593.8 LDB: ============= START OF LOAD BALANCING ============== 15594.1 LDB: Largest compute 5840 load 0.023854 is 20.0% of average load 0.119238 LDB: Average compute 0.001337 is 1.1% of average load 0.119238 LDB: TIME 15594.1 LOAD: AVG 0.119238 MAX 0.165405 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.832 MB LDB: TIME 15594.1 LOAD: AVG 0.119238 MAX 0.165405 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.832 MB LDB: TIME 15594.1 LOAD: AVG 0.119238 MAX 0.165405 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.832 MB LDB: ============== END OF LOAD BALANCING =============== 15594.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15594.1 PRESSURE: 5993000 107.823 -9.19409 -38.4864 -9.19196 10.7515 165.428 -38.4877 165.428 -29.3631 GPRESSURE: 5993000 174.127 55.8185 -68.6641 0.897527 -31.7468 93.917 -1.50853 137.746 39.1773 PRESSAVG: 5993000 10.5398 -3.7356 -2.06871 -3.73559 -6.99872 -22.8491 -2.06869 -22.8491 0.356092 GPRESSAVG: 5993000 10.6554 -3.86988 -2.30567 -3.22937 -7.03486 -22.5746 -1.8795 -23.0122 0.158824 TIMING: 5993000 CPU: 15592.4, 0.00258001/step Wall: 15592.4, 0.00258001/step, 2.8717 hours remaining, 211.867188 MB of memory in use. ENERGY: 5993000 600.9079 1800.5367 1728.4820 96.7823 -212971.1125 18448.4423 0.0000 0.0000 34542.7639 -155753.1974 299.5728 -190295.9613 -155661.9213 298.5422 29.7372 60.5191 560563.3653 1.2991 1.2598 PRESSURE: 5994000 -56.4226 33.5522 -19.8308 33.5522 -165.997 -0.404459 -19.8312 -0.405532 -352.629 GPRESSURE: 5994000 -60.7886 120.104 33.6231 -22.7152 -173.748 3.42242 -90.9273 27.1722 -251.448 PRESSAVG: 5994000 -7.0449 -10.326 -16.6016 -10.3259 -5.75675 37.0073 -16.6016 37.0072 3.06818 GPRESSAVG: 5994000 -6.96787 -10.4309 -16.0044 -10.8219 -5.81234 37.0279 -16.8358 36.8417 3.03519 TIMING: 5994000 CPU: 15595, 0.00256306/step Wall: 15595, 0.00256306/step, 2.85211 hours remaining, 212.066406 MB of memory in use. ENERGY: 5994000 605.7174 1771.0742 1732.1509 107.7209 -212040.0632 17854.8143 0.0000 0.0000 34493.9866 -155474.5989 299.1497 -189968.5855 -155381.9064 298.8485 -191.6827 -161.9947 560156.4204 -3.2445 -3.2483 PRESSURE: 5995000 -96.0982 -92.743 -14.7761 -92.742 113.653 -13.9393 -14.7759 -13.9402 -115.118 GPRESSURE: 5995000 -63.9508 -7.56613 54.7296 -145.561 118.705 -2.51149 2.45536 -37.8826 -48.4698 PRESSAVG: 5995000 24.2306 -12.8836 -2.41678 -12.8835 -3.86796 29.9486 -2.41681 29.9486 -21.0203 GPRESSAVG: 5995000 23.9704 -12.6741 -2.76504 -12.7725 -3.94947 29.8691 -2.46722 29.496 -20.6854 TIMING: 5995000 CPU: 15597.5, 0.00256681/step Wall: 15597.5, 0.00256681/step, 2.85558 hours remaining, 212.066406 MB of memory in use. ENERGY: 5995000 566.6160 1766.2785 1739.8176 104.5731 -212320.2068 18225.3713 0.0000 0.0000 34564.6525 -155352.8978 299.7626 -189917.5503 -155256.5394 299.7032 -32.5210 2.0946 562110.7976 -0.2192 -0.2215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5995000 WRITING COORDINATES TO DCD FILE MD.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 31.2225 -51.1721 -120.681 -51.1731 -175.597 -26.2717 -120.681 -26.271 143.835 GPRESSURE: 5996000 63.8094 -17.4226 -201.942 -52.0485 -116.235 -18.8331 -89.1271 12.9475 152.235 PRESSAVG: 5996000 31.1073 7.97191 -7.07076 7.97193 -15.7442 30.7303 -7.07078 30.7304 15.0325 GPRESSAVG: 5996000 31.0694 7.67658 -7.25689 8.16662 -15.6624 30.9895 -6.62096 31.0557 14.9265 TIMING: 5996000 CPU: 15600.2, 0.00266593/step Wall: 15600.2, 0.00266593/step, 2.96511 hours remaining, 212.066406 MB of memory in use. ENERGY: 5996000 612.5188 1828.7227 1746.4843 96.9085 -212377.1443 18416.1136 0.0000 0.0000 34255.8728 -155420.5236 297.0847 -189676.3964 -155333.7543 299.0182 -0.1798 33.2698 561788.9010 10.1319 10.1112 LDB: ============= START OF LOAD BALANCING ============== 15604.2 LDB: ============== END OF LOAD BALANCING =============== 15604.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15604.2 LDB: ============= START OF LOAD BALANCING ============== 15604.5 LDB: Largest compute 5840 load 0.025710 is 21.6% of average load 0.119281 LDB: Average compute 0.001332 is 1.1% of average load 0.119281 LDB: TIME 15604.5 LOAD: AVG 0.119281 MAX 0.165864 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.613 MB LDB: TIME 15604.5 LOAD: AVG 0.119281 MAX 0.165864 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: TIME 15604.5 LOAD: AVG 0.119281 MAX 0.165864 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: ============== END OF LOAD BALANCING =============== 15604.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15604.5 PRESSURE: 5997000 -273.143 -40.4656 -15.0542 -40.4655 56.4493 129.068 -15.0525 129.068 -31.6559 GPRESSURE: 5997000 -270.509 -77.7838 -4.52423 -1.27929 81.2445 159.895 67.8466 174.679 45.7778 PRESSAVG: 5997000 3.09149 17.9601 13.7173 17.96 -18.8104 4.48114 13.7173 4.48113 17.5724 GPRESSAVG: 5997000 3.17476 18.127 13.6973 18.3101 -18.8762 4.35471 13.5146 4.63069 17.5771 TIMING: 5997000 CPU: 15602.8, 0.00257044/step Wall: 15602.8, 0.00257044/step, 2.85819 hours remaining, 212.183594 MB of memory in use. ENERGY: 5997000 603.7985 1744.9842 1729.8235 104.8845 -211853.0370 17965.1515 0.0000 0.0000 34238.5073 -155465.8874 296.9341 -189704.3948 -155362.7618 299.2572 -82.7831 -47.8289 562270.9786 0.6178 0.6252 PRESSURE: 5998000 -27.6956 100.237 -43.4776 100.238 12.7604 160.122 -43.477 160.121 -30.0028 GPRESSURE: 5998000 -39.7871 163.392 -113.379 78.806 56.6704 257.349 -56.6209 29.3247 31.1551 PRESSAVG: 5998000 3.741 1.94172 22.9536 1.94173 7.86636 33.9536 22.9536 33.9536 -1.01828 GPRESSAVG: 5998000 3.94392 1.65855 22.5456 1.78398 7.67888 34.1846 22.9908 33.7565 -1.23419 TIMING: 5998000 CPU: 15605.3, 0.00255578/step Wall: 15605.3, 0.00255578/step, 2.84118 hours remaining, 212.386719 MB of memory in use. ENERGY: 5998000 594.9035 1774.5615 1721.4910 91.8978 -212628.2586 18437.0220 0.0000 0.0000 34663.6242 -155344.7585 300.6209 -190008.3827 -155244.6794 299.2038 -14.9793 16.0128 564210.7463 3.5297 3.4629 PRESSURE: 5999000 143.274 -109.84 -23.2996 -109.84 -206.53 68.5467 -23.2986 68.5455 86.1796 GPRESSURE: 5999000 138.366 -180.162 -18.0951 -96.7489 -194.756 23.5288 21.0751 61.1402 162.772 PRESSAVG: 5999000 29.7926 37.7894 5.85555 37.7894 -6.86051 4.80766 5.85554 4.80767 -12.9784 GPRESSAVG: 5999000 29.4435 37.8098 6.09649 37.9771 -6.59782 4.26908 6.03547 5.18184 -12.8497 TIMING: 5999000 CPU: 15607.9, 0.00256065/step Wall: 15607.9, 0.00256065/step, 2.84588 hours remaining, 212.386719 MB of memory in use. ENERGY: 5999000 597.2821 1808.4072 1745.7901 108.0629 -212143.6897 18219.5815 0.0000 0.0000 34512.3207 -155152.2453 299.3087 -189664.5659 -155063.1673 299.3703 7.6412 35.4606 562707.0850 3.3179 3.3320 WRITING COORDINATES TO DCD FILE MD.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 -180.309 -6.62264 141.648 -6.62203 -111.539 25.8548 141.649 25.8561 -100.523 GPRESSURE: 6000000 -142.099 33.3961 138.736 1.74127 -52.3609 -73.5046 135.083 35.8565 -92.8021 PRESSAVG: 6000000 21.529 -29.7789 12.9522 -29.779 -32.9694 -28.1944 12.9522 -28.1943 14.7537 GPRESSAVG: 6000000 21.9505 -30.3047 13.2504 -29.8734 -32.9951 -27.949 12.4056 -28.2623 14.6137 TIMING: 6000000 CPU: 15610.4, 0.00257134/step Wall: 15610.4, 0.00257134/step, 2.85705 hours remaining, 212.386719 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: 6000000 578.0738 1729.0746 1727.0145 97.5755 -212243.7414 18155.3927 0.0000 0.0000 34596.8422 -155359.7681 300.0418 -189956.6103 -155261.5383 299.5560 -130.7905 -95.7540 562776.0792 1.1045 1.1897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000000 LDB: ============= START OF LOAD BALANCING ============== 15614.5 LDB: ============== END OF LOAD BALANCING =============== 15614.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15614.5 LDB: ============= START OF LOAD BALANCING ============== 15614.7 LDB: Largest compute 5840 load 0.023517 is 19.7% of average load 0.119239 LDB: Average compute 0.001335 is 1.1% of average load 0.119239 LDB: TIME 15614.7 LOAD: AVG 0.119239 MAX 0.165042 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.016 MB LDB: TIME 15614.7 LOAD: AVG 0.119239 MAX 0.165042 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.016 MB LDB: TIME 15614.7 LOAD: AVG 0.119239 MAX 0.165042 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.016 MB LDB: ============== END OF LOAD BALANCING =============== 15614.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15614.7 PRESSURE: 6001000 -14.5213 -30.3416 -21.6455 -30.3413 -48.4846 140.065 -21.6466 140.065 16.3331 GPRESSURE: 6001000 -37.7104 -97.0594 -14.5542 0.27746 39.0687 190.636 -11.0586 241.986 42.3177 PRESSAVG: 6001000 19.6011 12.0312 -3.85163 12.0312 2.08671 -25.0115 -3.85162 -25.0115 -39.188 GPRESSAVG: 6001000 19.1485 12.4289 -4.02205 12.0159 2.20217 -25.0037 -3.76524 -25.2105 -39.0389 TIMING: 6001000 CPU: 15613, 0.002572/step Wall: 15613, 0.002572/step, 2.85706 hours remaining, 211.296875 MB of memory in use. ENERGY: 6001000 566.7760 1828.4937 1726.2391 94.6967 -212159.9182 18226.0960 0.0000 0.0000 34369.8742 -155347.7425 298.0734 -189717.6167 -155261.8762 299.3948 -15.5576 14.5587 561446.5414 -5.8334 -5.8961 PRESSURE: 6002000 -337.04 -134.987 127.397 -134.987 -219.351 141.865 127.398 141.866 -125.753 GPRESSURE: 6002000 -226.178 -134.529 142.373 -129.008 -232.369 155.988 192.085 109.776 -132.52 PRESSAVG: 6002000 -7.22435 -6.22474 16.9245 -6.2248 -11.3444 21.0796 16.9245 21.0796 7.15974 GPRESSAVG: 6002000 -6.72537 -6.07126 16.3152 -6.60625 -11.5125 21.0084 16.9191 20.8679 6.93369 TIMING: 6002000 CPU: 15615.6, 0.00255864/step Wall: 15615.6, 0.00255864/step, 2.84151 hours remaining, 211.296875 MB of memory in use. ENERGY: 6002000 606.6249 1760.6162 1709.2143 103.5637 -212260.5399 18000.8478 0.0000 0.0000 34540.8766 -155538.7966 299.5564 -190079.6731 -155446.2977 299.0458 -227.3816 -197.0221 561536.8075 -3.8030 -3.7681 PRESSURE: 6003000 174.005 91.981 -81.5852 91.982 68.094 -66.8048 -81.5849 -66.8031 -31.958 GPRESSURE: 6003000 234.007 32.799 -64.709 138.682 89.7213 -9.87135 -123.402 -49.2315 -12.5289 PRESSAVG: 6003000 31.9552 -33.767 -1.51221 -33.767 -10.6255 -10.949 -1.5122 -10.949 12.2307 GPRESSAVG: 6003000 32.1074 -33.9602 -1.27575 -33.1457 -10.6209 -11.2276 -1.71214 -10.6687 11.8335 TIMING: 6003000 CPU: 15618.1, 0.00256406/step Wall: 15618.1, 0.00256406/step, 2.84682 hours remaining, 211.296875 MB of memory in use. ENERGY: 6003000 566.0409 1801.4532 1714.1342 104.4459 -212398.2017 18278.2686 0.0000 0.0000 34358.5897 -155575.2693 297.9755 -189933.8590 -155487.8689 298.4112 70.0469 103.7331 560318.1127 11.1868 11.1066 PRESSURE: 6004000 158.477 20.7309 -89.0884 20.7309 179.996 14.2121 -89.0871 14.2121 -101.345 GPRESSURE: 6004000 176.48 93.0818 -67.0918 46.0585 166.202 105.514 -83.524 -24.6589 -9.29101 PRESSAVG: 6004000 33.7417 28.496 -27.5268 28.4961 -29.4104 6.79601 -27.5268 6.79594 -7.34493 GPRESSAVG: 6004000 33.512 28.4061 -27.1241 28.5728 -29.4646 7.27648 -27.3426 6.33906 -7.00555 TIMING: 6004000 CPU: 15620.7, 0.00256471/step Wall: 15620.7, 0.00256471/step, 2.84683 hours remaining, 211.296875 MB of memory in use. ENERGY: 6004000 582.6185 1759.0918 1723.1193 96.9469 -212461.6315 18358.6498 0.0000 0.0000 34651.9355 -155289.2697 300.5196 -189941.2052 -155196.7514 298.9250 79.0425 111.1303 561100.7793 -1.0046 -0.9861 LDB: ============= START OF LOAD BALANCING ============== 15624.7 LDB: ============== END OF LOAD BALANCING =============== 15624.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15624.7 LDB: ============= START OF LOAD BALANCING ============== 15625 LDB: Largest compute 5840 load 0.023409 is 19.6% of average load 0.119233 LDB: Average compute 0.001327 is 1.1% of average load 0.119233 LDB: TIME 15625 LOAD: AVG 0.119233 MAX 0.165829 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 15625 LOAD: AVG 0.119233 MAX 0.165829 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.277 MB LDB: TIME 15625 LOAD: AVG 0.119233 MAX 0.165829 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.277 MB LDB: ============== END OF LOAD BALANCING =============== 15625 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15625 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6005000 WRITING COORDINATES TO RESTART FILE AT STEP 6005000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6005000 113.065 54.4679 127.502 54.4686 -4.34824 35.9171 127.502 35.917 162.714 GPRESSURE: 6005000 145.705 -67.2227 61.3354 78.2152 37.0615 84.6716 193.438 73.639 194.961 PRESSAVG: 6005000 7.86762 11.463 -0.512117 11.4629 24.4445 4.7958 -0.5121 4.79584 -11.1724 GPRESSAVG: 6005000 8.05604 11.291 -0.768828 11.2985 24.2092 4.41125 -0.2392 5.10114 -11.1931 TIMING: 6005000 CPU: 15623.3, 0.00258821/step Wall: 15623.3, 0.00258821/step, 2.87219 hours remaining, 211.554688 MB of memory in use. ENERGY: 6005000 579.1568 1771.3209 1722.6855 94.7057 -212348.5875 18403.4402 0.0000 0.0000 34618.7221 -155158.5563 300.2315 -189777.2784 -155069.6668 299.8244 90.4771 125.9094 560443.2979 7.0466 7.0240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6005000 WRITING VELOCITIES TO RESTART FILE AT STEP 6005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6006000 11.1477 -106.811 13.6482 -106.809 -103.419 -88.7419 13.6487 -88.7425 -122.177 GPRESSURE: 6006000 23.6148 -60.4127 64.1043 -108.753 -17.5631 -42.9327 7.42928 -30.7631 -125.056 PRESSAVG: 6006000 16.1572 36.014 -11.8861 36.014 0.24312 -24.6688 -11.8861 -24.6688 -13.5312 GPRESSAVG: 6006000 16.0318 36.2712 -12.1454 36.3449 0.366621 -24.6898 -12.0747 -24.7747 -13.7738 TIMING: 6006000 CPU: 15625.9, 0.00256854/step Wall: 15625.9, 0.00256854/step, 2.84965 hours remaining, 211.554688 MB of memory in use. ENERGY: 6006000 636.7973 1800.6432 1711.4135 95.8237 -212148.5245 18250.2901 0.0000 0.0000 34488.2805 -155165.2763 299.1003 -189653.5567 -155074.6439 299.9016 -71.4829 -39.6682 562450.6789 0.9564 0.8749 PRESSURE: 6007000 107.185 131.143 105.344 131.143 21.3989 57.252 105.344 57.2514 242.998 GPRESSURE: 6007000 167.105 130.775 108.893 -8.46728 9.09293 37.6702 42.6421 6.07589 299.024 PRESSAVG: 6007000 57.5065 3.09165 -18.7912 3.09161 -22.2287 10.5722 -18.7912 10.5722 -28.8602 GPRESSAVG: 6007000 57.5303 3.03224 -18.6125 2.86631 -22.4301 10.6657 -18.2783 10.8259 -28.5684 TIMING: 6007000 CPU: 15628.4, 0.00256095/step Wall: 15628.4, 0.00256095/step, 2.84052 hours remaining, 211.554688 MB of memory in use. ENERGY: 6007000 613.0125 1803.6881 1728.4930 111.7027 -212650.0078 18509.4592 0.0000 0.0000 34658.0374 -155225.6149 300.5725 -189883.6523 -155135.6782 299.7006 123.8606 158.4075 561028.0386 2.1392 2.1773 PRESSURE: 6008000 -119.672 -37.0132 -5.73131 -37.0135 -307.537 24.1933 -5.7319 24.1937 -43.9889 GPRESSURE: 6008000 -105.419 23.9595 0.208233 -61.5262 -259.474 34.6717 -15.6153 -66.442 -6.56841 PRESSAVG: 6008000 -24.2771 1.20171 -7.80047 1.20167 17.4172 -14.957 -7.80046 -14.9569 3.67014 GPRESSAVG: 6008000 -24.5784 1.46291 -7.31689 1.33115 17.6081 -15.1362 -8.19952 -14.7353 3.52872 TIMING: 6008000 CPU: 15631, 0.00255851/step Wall: 15631, 0.00255851/step, 2.8371 hours remaining, 211.554688 MB of memory in use. ENERGY: 6008000 582.2287 1792.1462 1764.1385 105.7702 -212052.0083 18029.2275 0.0000 0.0000 34471.9620 -155306.5352 298.9587 -189778.4972 -155214.9032 300.1841 -157.0660 -123.8205 562891.3838 -1.0633 -1.1472 LDB: ============= START OF LOAD BALANCING ============== 15635 LDB: ============== END OF LOAD BALANCING =============== 15635 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15635 LDB: ============= START OF LOAD BALANCING ============== 15635.3 LDB: Largest compute 5840 load 0.023172 is 19.4% of average load 0.119315 LDB: Average compute 0.001337 is 1.1% of average load 0.119315 LDB: TIME 15635.3 LOAD: AVG 0.119315 MAX 0.166002 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 15635.3 LOAD: AVG 0.119315 MAX 0.166002 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 15635.3 LOAD: AVG 0.119315 MAX 0.166002 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: ============== END OF LOAD BALANCING =============== 15635.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15635.3 PRESSURE: 6009000 154.677 67.488 58.2557 67.4882 80.8073 -58.8868 58.2568 -58.8876 186.903 GPRESSURE: 6009000 140.801 1.89194 55.557 84.0918 153.142 -26.2267 15.9754 -55.1501 207.552 PRESSAVG: 6009000 -10.6855 23.2654 -2.46594 23.2654 10.6551 -21.7925 -2.46597 -21.7925 4.95296 GPRESSAVG: 6009000 -10.5696 22.7585 -2.51972 23.4427 10.2413 -21.029 -2.53993 -22.3886 5.14954 TIMING: 6009000 CPU: 15633.6, 0.0025769/step Wall: 15633.6, 0.0025769/step, 2.85677 hours remaining, 210.785156 MB of memory in use. ENERGY: 6009000 587.4031 1739.2996 1748.1800 101.3505 -212482.6815 18565.8157 0.0000 0.0000 34424.5170 -155316.1157 298.5473 -189740.6326 -155226.8912 299.1525 140.7956 167.1650 562566.1722 1.6408 1.6071 PRESSURE: 6010000 -132.241 -62.2694 26.8175 -62.2695 -157.946 57.348 26.8191 57.3482 -99.0281 GPRESSURE: 6010000 -91.3884 -158.66 55.7781 -29.3333 -91.6494 122.514 27.2581 -2.52307 -106.947 PRESSAVG: 6010000 -31.7453 30.2783 8.46013 30.2783 40.0618 20.823 8.46012 20.823 -19.0873 GPRESSAVG: 6010000 -31.7765 30.5141 8.44567 30.2796 40.2329 20.1343 8.33085 21.163 -19.1954 TIMING: 6010000 CPU: 15636.1, 0.00257113/step Wall: 15636.1, 0.00257113/step, 2.84967 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: 6010000 648.8767 1804.9427 1742.4194 98.8064 -211928.9800 18168.1102 0.0000 0.0000 34494.6279 -154971.1967 299.1553 -189465.8246 -154872.7910 299.8075 -129.7384 -96.6616 562798.8586 -3.5903 -3.5797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6010000 WRITING COORDINATES TO DCD FILE MD.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 16.4865 97.7393 109.256 97.7386 6.60314 68.1221 109.255 68.1233 -67.173 GPRESSURE: 6011000 25.9513 204.095 161.676 98.8306 88.6422 205.492 94.9216 27.573 -62.9219 PRESSAVG: 6011000 -25.8647 -15.5307 18.3883 -15.5307 41.9529 34.2246 18.3883 34.2246 -14.4323 GPRESSAVG: 6011000 -25.8067 -14.916 18.472 -15.8706 41.8715 34.7054 18.3387 33.7637 -14.722 TIMING: 6011000 CPU: 15638.8, 0.00264987/step Wall: 15638.8, 0.00264987/step, 2.9362 hours remaining, 210.910156 MB of memory in use. ENERGY: 6011000 590.1241 1748.4792 1719.2110 99.6068 -212502.0578 18197.7636 0.0000 0.0000 34531.1812 -155615.6919 299.4723 -190146.8731 -155516.6035 299.0702 -14.6945 17.2239 561893.5802 0.5520 0.4476 PRESSURE: 6012000 256.112 -68.9249 -24.5493 -68.9248 42.2413 -72.5199 -24.5494 -72.521 14.7255 GPRESSURE: 6012000 262.024 -96.2975 -39.543 -53.7736 102.069 -122.679 -32.5091 -72.3304 49.8287 PRESSAVG: 6012000 11.8532 -5.47143 41.4483 -5.47138 16.7975 -13.3772 41.4483 -13.3772 -20.7394 GPRESSAVG: 6012000 12.0223 -5.53262 41.2278 -5.51594 16.8581 -13.7578 41.9319 -12.9115 -20.9435 TIMING: 6012000 CPU: 15641.3, 0.00256331/step Wall: 15641.3, 0.00256331/step, 2.83958 hours remaining, 210.910156 MB of memory in use. ENERGY: 6012000 597.9635 1728.4385 1761.6610 98.8811 -212864.5879 18525.4275 0.0000 0.0000 34643.3660 -155508.8502 300.4452 -190152.2163 -155415.1316 298.7042 104.3595 137.9739 560876.7204 2.6371 2.6457 LDB: ============= START OF LOAD BALANCING ============== 15645.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15645.4 LDB: =============== DONE WITH MIGRATION ================ 15645.4 LDB: ============= START OF LOAD BALANCING ============== 15645.6 LDB: Largest compute 5840 load 0.023595 is 19.8% of average load 0.119287 LDB: Average compute 0.001325 is 1.1% of average load 0.119287 LDB: TIME 15645.6 LOAD: AVG 0.119287 MAX 0.166231 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 15645.6 LOAD: AVG 0.119287 MAX 0.166231 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 15645.6 LOAD: AVG 0.119287 MAX 0.166231 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 15645.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15645.6 PRESSURE: 6013000 -82.168 -65.37 3.86835 -65.3692 -95.5173 -4.62176 3.86891 -4.62069 0.165032 GPRESSURE: 6013000 -61.5718 -128.016 74.6611 -43.242 -73.0497 -100.991 -49.9792 68.096 49.6053 PRESSAVG: 6013000 4.4404 8.45481 6.54643 8.45483 -7.29996 -5.5125 6.54641 -5.51251 -17.5443 GPRESSAVG: 6013000 4.3408 8.57352 6.14452 8.56349 -7.41427 -5.16367 6.31791 -6.0316 -17.4059 TIMING: 6013000 CPU: 15643.9, 0.00257978/step Wall: 15643.9, 0.00257978/step, 2.8571 hours remaining, 211.355469 MB of memory in use. ENERGY: 6013000 588.9180 1835.5463 1751.5180 113.5215 -212583.7441 18251.0878 0.0000 0.0000 34621.1398 -155422.0125 300.2525 -190043.1523 -155330.9980 298.7498 -59.1734 -28.3387 561742.5406 -6.8013 -6.8264 PRESSURE: 6014000 -56.9145 56.2192 -37.2103 56.2199 -84.4553 -141.028 -37.2086 -141.027 148.525 GPRESSURE: 6014000 1.18612 87.5483 9.23919 99.3006 -33.072 -156.153 -66.2601 -133.397 138.879 PRESSAVG: 6014000 -12.9912 17.7192 -6.33932 17.7192 13.2828 -16.9329 -6.33928 -16.9329 12.2199 GPRESSAVG: 6014000 -12.8254 17.7181 -6.49342 17.6924 13.5096 -16.9726 -6.25564 -16.6415 11.9998 TIMING: 6014000 CPU: 15646.5, 0.00256409/step Wall: 15646.5, 0.00256409/step, 2.83901 hours remaining, 211.554688 MB of memory in use. ENERGY: 6014000 593.4435 1777.7948 1721.1626 100.5807 -212169.5135 18230.3193 0.0000 0.0000 34621.6624 -155124.5502 300.2570 -189746.2126 -155033.7959 299.6486 2.3850 35.6643 561696.2573 4.1705 4.2280 PRESSURE: 6015000 -32.1056 -111.253 15.7163 -111.253 -94.1326 -64.2755 15.7164 -64.2756 -73.8514 GPRESSURE: 6015000 -26.9352 -84.261 -19.6675 -84.8531 -51.0111 -19.8261 -25.286 -51.6692 -27.1343 PRESSAVG: 6015000 3.5608 -5.22024 -2.58972 -5.22021 -10.068 -27.1658 -2.58974 -27.1658 1.23785 GPRESSAVG: 6015000 3.4392 -5.23392 -2.1855 -5.46581 -9.80431 -26.9938 -3.0322 -27.3022 1.32849 TIMING: 6015000 CPU: 15649, 0.00255346/step Wall: 15649, 0.00255346/step, 2.82653 hours remaining, 211.554688 MB of memory in use. ENERGY: 6015000 596.2652 1820.9761 1731.3638 101.4376 -212350.5031 18254.3387 0.0000 0.0000 34501.9314 -155344.1901 299.2186 -189846.1215 -155254.9273 299.9477 -66.6965 -35.0269 562756.8442 -1.7565 -1.6789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6015000 WRITING COORDINATES TO DCD FILE MD.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 41.2516 -21.6327 72.6013 -21.6331 -45.0921 -50.9851 72.6004 -50.986 144.618 GPRESSURE: 6016000 50.4256 10.96 64.892 55.7386 -30.9488 -107.155 29.8406 -50.7553 216.77 PRESSAVG: 6016000 15.1807 -10.7056 -27.5007 -10.7056 -72.2208 -21.793 -27.5007 -21.793 49.0565 GPRESSAVG: 6016000 15.259 -11.3415 -27.6514 -10.481 -72.6374 -21.5155 -27.3362 -21.7537 49.3435 TIMING: 6016000 CPU: 15651.6, 0.00257629/step Wall: 15651.6, 0.00257629/step, 2.85109 hours remaining, 211.554688 MB of memory in use. ENERGY: 6016000 573.5397 1788.8955 1762.9478 96.1609 -212403.6416 18314.6700 0.0000 0.0000 34410.6161 -155456.8116 298.4267 -189867.4278 -155356.5907 299.2522 46.9258 78.7489 562138.1855 -2.6612 -2.6783 LDB: ============= START OF LOAD BALANCING ============== 15655.6 LDB: ============== END OF LOAD BALANCING =============== 15655.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15655.7 LDB: ============= START OF LOAD BALANCING ============== 15655.9 LDB: Largest compute 5840 load 0.024206 is 20.3% of average load 0.119256 LDB: Average compute 0.001327 is 1.1% of average load 0.119256 LDB: TIME 15655.9 LOAD: AVG 0.119256 MAX 0.165632 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.16 MB LDB: TIME 15655.9 LOAD: AVG 0.119256 MAX 0.165632 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: TIME 15655.9 LOAD: AVG 0.119256 MAX 0.165632 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: ============== END OF LOAD BALANCING =============== 15655.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15655.9 PRESSURE: 6017000 206.818 58.2164 158.838 58.2163 356.691 46.6228 158.836 46.6224 10.97 GPRESSURE: 6017000 287.475 101.348 193.523 -25.1945 387.494 -26.7123 154.162 62.4254 -8.57052 PRESSAVG: 6017000 -1.18632 2.62057 -5.10971 2.62057 -2.82666 -3.25954 -5.10968 -3.25954 1.65826 GPRESSAVG: 6017000 -1.09762 3.15046 -4.9282 2.37551 -2.68448 -3.43595 -5.16218 -2.94074 1.40353 TIMING: 6017000 CPU: 15654.2, 0.00257637/step Wall: 15654.2, 0.00257637/step, 2.85047 hours remaining, 211.355469 MB of memory in use. ENERGY: 6017000 603.5200 1877.3751 1728.0793 104.9145 -212472.6086 18443.9579 0.0000 0.0000 34479.4426 -155235.3193 299.0236 -189714.7619 -155138.9652 299.1341 191.4931 222.1326 560313.9404 -0.7849 -0.7929 PRESSURE: 6018000 253.943 -51.2991 62.0537 -51.3005 257.741 91.2685 62.0533 91.2689 -180.131 GPRESSURE: 6018000 294.886 -130.566 168.115 -62.8322 251.081 63.5698 82.8931 39.9915 -105.972 PRESSAVG: 6018000 44.8422 -9.01958 4.19614 -9.01962 -32.137 -17.5072 4.19611 -17.5072 -8.09732 GPRESSAVG: 6018000 45.0692 -9.24274 4.13201 -9.0447 -32.42 -17.4617 3.82868 -17.783 -8.0077 TIMING: 6018000 CPU: 15656.8, 0.0025629/step Wall: 15656.8, 0.0025629/step, 2.83485 hours remaining, 211.554688 MB of memory in use. ENERGY: 6018000 636.6136 1824.9438 1724.9839 94.6729 -212333.1558 18399.3769 0.0000 0.0000 34467.5726 -155184.9921 298.9207 -189652.5647 -155093.0035 299.5260 110.5178 146.6652 561096.8388 1.5359 1.5472 PRESSURE: 6019000 345.215 38.0055 -47.2001 38.0061 -202.623 -128.463 -47.1994 -128.464 -159.517 GPRESSURE: 6019000 362.22 82.2445 -30.2994 -33.5441 -151.668 -101.213 -51.4847 -74.092 -116.961 PRESSAVG: 6019000 -0.229064 4.07702 4.46624 4.07699 1.13535 -4.42279 4.46623 -4.42274 18.9013 GPRESSAVG: 6019000 -0.437892 4.34756 4.00949 4.03967 1.12519 -4.18778 4.98885 -3.94103 19.0037 TIMING: 6019000 CPU: 15659.3, 0.0025583/step Wall: 15659.3, 0.0025583/step, 2.82905 hours remaining, 211.554688 MB of memory in use. ENERGY: 6019000 592.3888 1769.7638 1732.2352 98.5858 -211944.5337 18137.0976 0.0000 0.0000 34582.7322 -155031.7302 299.9194 -189614.4624 -154942.4093 300.2578 -5.6414 31.1971 561103.6878 6.6025 6.5637 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6020000 WRITING COORDINATES TO RESTART FILE AT STEP 6020000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6020000 186.97 -51.5802 13.8889 -51.5807 -73.9658 26.3035 13.8886 26.3045 -69.0181 GPRESSURE: 6020000 227.252 -32.6168 21.1678 -9.61205 -13.1085 72.3723 14.1514 73.91 -70.5667 PRESSAVG: 6020000 -22.6746 10.2299 0.70284 10.23 -7.41557 4.57932 0.702868 4.57939 26.8052 GPRESSAVG: 6020000 -22.7276 10.5808 0.892486 9.80591 -7.39539 4.50711 0.694051 3.99265 26.6499 TIMING: 6020000 CPU: 15662.1, 0.00279826/step Wall: 15662.1, 0.00279826/step, 3.09363 hours remaining, 211.554688 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: 6020000 591.4093 1697.9690 1731.3333 105.2398 -212397.8958 18421.4505 0.0000 0.0000 34685.1555 -155165.3385 300.8077 -189850.4939 -155068.0822 300.5902 14.6621 47.8589 561255.1341 -1.0950 -1.1577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6020000 WRITING VELOCITIES TO RESTART FILE AT STEP 6020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15666.2 LDB: ============== END OF LOAD BALANCING =============== 15666.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15666.2 LDB: ============= START OF LOAD BALANCING ============== 15666.4 LDB: Largest compute 5840 load 0.025007 is 21.0% of average load 0.119250 LDB: Average compute 0.001329 is 1.1% of average load 0.119250 LDB: TIME 15666.4 LOAD: AVG 0.11925 MAX 0.16672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.098 MB LDB: TIME 15666.4 LOAD: AVG 0.11925 MAX 0.16672 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.172 MB LDB: TIME 15666.4 LOAD: AVG 0.11925 MAX 0.16672 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15666.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15666.5 PRESSURE: 6021000 44.7143 34.8564 79.3365 34.8579 -80.2273 -23.9713 79.3355 -23.972 51.6299 GPRESSURE: 6021000 139.522 120.982 61.3741 -1.92843 -101.325 -42.3796 58.3296 -97.2772 68.2885 PRESSAVG: 6021000 2.37719 -9.93599 -0.745712 -9.93599 -6.70616 -28.6042 -0.745715 -28.6042 30.5077 GPRESSAVG: 6021000 2.25472 -10.2747 -0.741455 -9.70843 -6.90868 -28.9276 -1.0634 -28.7184 30.681 TIMING: 6021000 CPU: 15664.7, 0.00261128/step Wall: 15664.7, 0.00261128/step, 2.88619 hours remaining, 211.097656 MB of memory in use. ENERGY: 6021000 602.9086 1814.4405 1721.2737 91.6762 -212562.4740 18321.7395 0.0000 0.0000 34505.0822 -155505.3533 299.2460 -190010.4355 -155402.8294 299.2444 5.3723 35.4950 561468.6912 8.7262 8.6757 PRESSURE: 6022000 -11.1067 -98.6565 -96.3335 -98.6558 145.956 82.7058 -96.3342 82.7057 60.6138 GPRESSURE: 6022000 53.4386 -99.6453 -83.3072 -54.4923 144.211 84.4305 -174.204 27.2854 104.385 PRESSAVG: 6022000 16.093 1.26524 -3.182 1.26528 8.56448 -10.1238 -3.182 -10.1239 -21.8267 GPRESSAVG: 6022000 16.1082 1.34393 -2.92544 1.53515 8.52864 -10.0219 -3.58027 -10.3606 -21.9351 TIMING: 6022000 CPU: 15667.3, 0.00256002/step Wall: 15667.3, 0.00256002/step, 2.82882 hours remaining, 211.300781 MB of memory in use. ENERGY: 6022000 612.8942 1836.9510 1746.8835 103.5076 -212652.5192 18428.6416 0.0000 0.0000 34847.8871 -155075.7542 302.2189 -189923.6412 -154972.5919 299.5371 65.1544 100.6782 560065.2505 0.9436 0.9006 PRESSURE: 6023000 -105.358 108.743 -84.0797 108.743 -35.9823 31.4233 -84.08 31.4218 -172.982 GPRESSURE: 6023000 -47.648 -16.892 -33.1226 110.273 -13.6562 51.1918 -70.1735 34.1738 -154.894 PRESSAVG: 6023000 27.2738 29.7687 -5.20752 29.7687 -25.1083 -10.1433 -5.20755 -10.1433 16.6219 GPRESSAVG: 6023000 27.1169 29.7134 -5.58823 29.6135 -24.9759 -10.5011 -4.82903 -9.96155 16.4879 TIMING: 6023000 CPU: 15669.8, 0.00256535/step Wall: 15669.8, 0.00256535/step, 2.834 hours remaining, 211.300781 MB of memory in use. ENERGY: 6023000 594.3540 1789.6686 1725.1316 95.7969 -212413.6245 18107.3065 0.0000 0.0000 34478.5420 -155622.8248 299.0158 -190101.3668 -155526.7528 299.5913 -104.7741 -72.0661 561212.7938 6.2625 6.2096 PRESSURE: 6024000 13.2524 -112.356 -6.89187 -112.356 -366.117 170.487 -6.89106 170.488 -224.059 GPRESSURE: 6024000 -50.9499 -100.971 -37.4242 -155.032 -254.653 161.754 9.83423 124.471 -171.215 PRESSAVG: 6024000 -26.3173 9.73642 -4.79134 9.73641 4.93378 17.6726 -4.79137 17.6726 12.082 GPRESSAVG: 6024000 -26.2564 9.73194 -4.91281 9.50435 4.78595 17.8185 -4.69019 18.1839 12.3796 TIMING: 6024000 CPU: 15672.4, 0.00256271/step Wall: 15672.4, 0.00256271/step, 2.83037 hours remaining, 211.300781 MB of memory in use. ENERGY: 6024000 619.4298 1778.4948 1757.5577 100.0793 -212734.5909 18132.0344 0.0000 0.0000 34682.5037 -155664.4911 300.7847 -190346.9949 -155574.4759 298.0845 -192.3078 -158.9393 561425.8232 -3.1005 -3.0303 LDB: ============= START OF LOAD BALANCING ============== 15676.4 LDB: ============== END OF LOAD BALANCING =============== 15676.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15676.4 LDB: ============= START OF LOAD BALANCING ============== 15676.7 LDB: Largest compute 5840 load 0.023550 is 19.7% of average load 0.119431 LDB: Average compute 0.001337 is 1.1% of average load 0.119431 LDB: TIME 15676.7 LOAD: AVG 0.119431 MAX 0.163589 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 15676.7 LOAD: AVG 0.119431 MAX 0.163589 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: TIME 15676.7 LOAD: AVG 0.119431 MAX 0.163589 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15676.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15676.7 WRITING COORDINATES TO DCD FILE MD.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: 6025000 150.47 -41.4645 314.734 -41.4633 -405.324 29.2582 314.734 29.2571 -149.455 GPRESSURE: 6025000 229.567 -73.0835 234.214 -26.6189 -390.511 -30.5749 289.77 37.4499 -139.548 PRESSAVG: 6025000 -30.0974 7.76725 13.3985 7.76731 27.0073 -5.33183 13.3985 -5.33177 11.4164 GPRESSAVG: 6025000 -30.2157 8.09368 13.6099 7.6735 27.0233 -5.37931 13.3258 -5.95201 11.3482 TIMING: 6025000 CPU: 15675, 0.00262766/step Wall: 15675, 0.00262766/step, 2.90138 hours remaining, 211.425781 MB of memory in use. ENERGY: 6025000 588.9969 1831.5402 1732.7749 110.3850 -212370.6694 18115.9641 0.0000 0.0000 34641.3963 -155349.6122 300.4282 -189991.0084 -155252.3061 299.0201 -134.7694 -100.1639 561783.9262 2.7754 2.7186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6025000 PRESSURE: 6026000 8.947 -52.8414 13.1933 -52.8406 -26.4686 -38.4358 13.193 -38.4353 40.5229 GPRESSURE: 6026000 43.8097 14.2935 34.3066 -11.1967 9.38057 -8.93217 -41.2782 -46.835 66.6902 PRESSAVG: 6026000 24.9629 -1.48 10.5316 -1.48002 -15.25 -10.2717 10.5316 -10.2716 -8.10517 GPRESSAVG: 6026000 25.1806 -1.81395 10.6693 -1.45014 -15.2847 -10.0766 10.824 -10.3794 -8.11707 TIMING: 6026000 CPU: 15677.6, 0.00256276/step Wall: 15677.6, 0.00256276/step, 2.829 hours remaining, 211.425781 MB of memory in use. ENERGY: 6026000 596.2782 1727.4887 1744.7512 99.3800 -212309.0912 18172.4241 0.0000 0.0000 34415.4922 -155553.2766 298.4690 -189968.7689 -155466.3599 298.6038 7.6671 39.9602 561560.7328 0.5359 0.5929 PRESSURE: 6027000 85.1838 7.24463 148.078 7.24411 -56.5161 -120.602 148.077 -120.602 -53.7141 GPRESSURE: 6027000 64.0717 -36.8725 107.088 18.1045 0.311619 -117.143 199.535 -148.979 9.01693 PRESSAVG: 6027000 10.8983 19.2813 15.5651 19.2813 0.594929 31.1544 15.5651 31.1545 -11.0842 GPRESSAVG: 6027000 10.8423 19.5763 15.1479 19.48 0.749457 30.893 15.3233 31.5417 -11.0918 TIMING: 6027000 CPU: 15680.2, 0.00256828/step Wall: 15680.2, 0.00256828/step, 2.83438 hours remaining, 211.425781 MB of memory in use. ENERGY: 6027000 622.4333 1748.5593 1733.4206 94.9070 -212313.8574 18257.1545 0.0000 0.0000 34306.7569 -155550.6258 297.5260 -189857.3827 -155455.9319 298.5194 -8.3488 24.4667 560972.8297 0.1363 0.1667 PRESSURE: 6028000 1.43466 28.2059 -118.645 28.2061 106.646 5.86058 -118.645 5.85957 107.335 GPRESSURE: 6028000 16.4238 52.9584 -126.332 9.14326 130.133 -28.6038 -92.0737 14.8665 170.692 PRESSAVG: 6028000 -8.7874 20.6031 -3.93689 20.6031 -5.94612 4.88173 -3.93688 4.88175 33.1009 GPRESSAVG: 6028000 -8.64892 20.7512 -3.78448 20.8273 -5.95382 4.90494 -3.4394 4.87059 32.8183 TIMING: 6028000 CPU: 15682.7, 0.00256531/step Wall: 15682.7, 0.00256531/step, 2.83039 hours remaining, 211.425781 MB of memory in use. ENERGY: 6028000 599.3435 1780.8067 1730.5991 98.5205 -212215.5444 18327.7228 0.0000 0.0000 34596.7503 -155081.8015 300.0410 -189678.5518 -154990.4483 298.7027 71.8051 105.7497 561944.4275 6.1225 6.0718 LDB: ============= START OF LOAD BALANCING ============== 15686.8 LDB: ============== END OF LOAD BALANCING =============== 15686.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15686.8 LDB: ============= START OF LOAD BALANCING ============== 15687 LDB: Largest compute 5840 load 0.024561 is 20.6% of average load 0.119205 LDB: Average compute 0.001335 is 1.1% of average load 0.119205 LDB: TIME 15687 LOAD: AVG 0.119205 MAX 0.166561 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 15687 LOAD: AVG 0.119205 MAX 0.166561 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.82 MB LDB: TIME 15687 LOAD: AVG 0.119205 MAX 0.166561 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15687 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15687 PRESSURE: 6029000 -104.638 78.3264 -62.3125 78.3258 98.1978 8.86982 -62.3128 8.86942 -111.523 GPRESSURE: 6029000 -40.8872 49.1453 -114.443 118.217 131.719 35.2102 -65.4392 20.3468 -106.867 PRESSAVG: 6029000 -35.7255 8.80033 7.57166 8.80033 28.0085 1.79539 7.57166 1.79538 11.5381 GPRESSAVG: 6029000 -35.8663 8.60916 7.52814 8.79541 27.7004 2.18987 7.60733 1.56544 11.6477 TIMING: 6029000 CPU: 15685.3, 0.00258301/step Wall: 15685.3, 0.00258301/step, 2.8492 hours remaining, 212.066406 MB of memory in use. ENERGY: 6029000 629.2673 1793.0083 1726.9603 94.2506 -211858.5962 18027.4904 0.0000 0.0000 34726.5892 -154861.0300 301.1670 -189587.6192 -154766.7244 300.0550 -39.3209 -5.3452 561361.5686 1.2737 1.1606 PRESSURE: 6030000 11.5029 257.115 -67.0388 257.115 -74.4847 64.6366 -67.0359 64.6361 10.575 GPRESSURE: 6030000 37.4285 192.993 -83.5593 224.18 -7.02936 59.4305 -3.6054 47.1213 19.1689 PRESSAVG: 6030000 -10.6607 -6.93775 -11.4355 -6.93777 23.4502 0.772544 -11.4355 0.772586 0.449924 GPRESSAVG: 6030000 -10.6058 -6.93466 -12.1523 -6.63377 23.663 0.843026 -11.3976 0.881811 0.165986 TIMING: 6030000 CPU: 15687.9, 0.00256507/step Wall: 15687.9, 0.00256507/step, 2.82871 hours remaining, 212.265625 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: 6030000 624.6933 1751.4720 1739.5541 97.1026 -212196.4345 18248.7300 0.0000 0.0000 34658.9085 -155075.9741 300.5800 -189734.8826 -154981.4090 300.3084 -17.4690 16.5227 562007.9664 4.4131 4.4077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6030000 WRITING COORDINATES TO DCD FILE MD.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 142.46 24.1588 47.7966 24.1586 232.912 1.67195 47.7967 1.67258 112.184 GPRESSURE: 6031000 185.386 83.8753 99.2715 8.6598 298.5 45.7505 -12.3607 -12.4812 113.6 PRESSAVG: 6031000 -10.3326 16.6799 3.82674 16.6799 17.6489 39.6247 3.82675 39.6247 7.92133 GPRESSAVG: 6031000 -10.4329 16.8152 4.43921 16.4435 17.5253 39.1451 3.48604 39.8166 8.13949 TIMING: 6031000 CPU: 15690.5, 0.00259793/step Wall: 15690.5, 0.00259793/step, 2.86421 hours remaining, 212.265625 MB of memory in use. ENERGY: 6031000 552.6230 1778.1891 1751.8515 116.9563 -211804.6209 18205.7528 0.0000 0.0000 34690.4664 -154708.7818 300.8537 -189399.2481 -154617.4350 300.1469 162.5188 199.1621 560749.7554 5.0792 5.0773 PRESSURE: 6032000 -66.8878 -15.6312 -77.4136 -15.6321 25.4321 1.3275 -77.4151 1.32862 177.521 GPRESSURE: 6032000 11.2819 35.3989 15.6045 -1.70093 32.1058 1.30855 -152.815 -49.7764 212.797 PRESSAVG: 6032000 48.0929 6.28325 -0.559984 6.28324 -13.8365 -0.291027 -0.560002 -0.291021 -19.0371 GPRESSAVG: 6032000 48.4085 6.69494 -0.849305 5.87271 -13.9498 -0.440153 -0.503774 -0.0777587 -19.0746 TIMING: 6032000 CPU: 15693.1, 0.00257637/step Wall: 15693.1, 0.00257637/step, 2.83973 hours remaining, 212.265625 MB of memory in use. ENERGY: 6032000 607.7181 1808.5950 1741.1932 99.9578 -212234.6267 18296.9065 0.0000 0.0000 34551.2902 -155128.9659 299.6467 -189680.2561 -155041.6124 300.6931 45.3552 85.3950 561353.7947 5.0731 5.1280 LDB: ============= START OF LOAD BALANCING ============== 15697.1 LDB: ============== END OF LOAD BALANCING =============== 15697.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15697.1 LDB: ============= START OF LOAD BALANCING ============== 15697.4 LDB: Largest compute 5840 load 0.024500 is 20.6% of average load 0.119212 LDB: Average compute 0.001337 is 1.1% of average load 0.119212 LDB: TIME 15697.4 LOAD: AVG 0.119212 MAX 0.16693 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 15697.4 LOAD: AVG 0.119212 MAX 0.16693 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 15697.4 LOAD: AVG 0.119212 MAX 0.16693 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: ============== END OF LOAD BALANCING =============== 15697.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15697.4 PRESSURE: 6033000 -154.684 -114.682 -195.657 -114.681 142.185 12.0989 -195.656 12.0999 69.7833 GPRESSURE: 6033000 -81.5841 -41.1032 -214.779 -143.813 150.302 -106.29 -234.528 105.777 100.186 PRESSAVG: 6033000 -28.8404 9.88908 -16.4664 9.88906 4.58807 -10.1236 -16.4664 -10.1235 23.3555 GPRESSAVG: 6033000 -29.0744 9.54818 -16.6836 10.0815 4.65047 -10.0173 -16.5035 -10.2178 23.5785 TIMING: 6033000 CPU: 15695.6, 0.00258286/step Wall: 15695.6, 0.00258286/step, 2.84617 hours remaining, 211.730469 MB of memory in use. ENERGY: 6033000 606.9141 1748.0392 1733.1401 114.7758 -212133.4608 18389.8189 0.0000 0.0000 34549.9412 -154990.8316 299.6350 -189540.7728 -154901.3257 300.0717 19.0948 56.3012 562881.7817 -0.2990 -0.2818 PRESSURE: 6034000 -294.409 -138.393 -31.7324 -138.394 86.8834 40.8759 -31.7315 40.876 -2.60858 GPRESSURE: 6034000 -259.034 -123.657 -24.481 -152.637 150.106 83.1662 90.4723 -16.9619 -17.7082 PRESSAVG: 6034000 30.4134 4.57985 18.0903 4.57983 12.1234 -15.1865 18.0903 -15.1865 -38.222 GPRESSAVG: 6034000 30.6153 4.5735 18.0532 4.88138 12.161 -14.9558 18.0298 -15.5263 -38.3791 TIMING: 6034000 CPU: 15698.2, 0.00255881/step Wall: 15698.2, 0.00255881/step, 2.81895 hours remaining, 211.730469 MB of memory in use. ENERGY: 6034000 640.6625 1776.5165 1732.5995 91.3200 -212161.8226 18175.8070 0.0000 0.0000 34304.6331 -155440.2839 297.5076 -189744.9171 -155342.8170 299.2413 -70.0449 -42.2123 562728.0797 1.4383 1.4657 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6035000 WRITING COORDINATES TO RESTART FILE AT STEP 6035000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6035000 262.258 9.81778 -40.2457 9.81845 -214.089 55.3881 -40.2444 55.3881 42.3157 GPRESSURE: 6035000 328.72 11.027 25.6401 -52.2225 -228.446 50.256 -44.1783 42.2565 103.937 PRESSAVG: 6035000 6.33419 -6.76663 -4.88523 -6.76665 2.22028 -12.9511 -4.88522 -12.951 -4.41142 GPRESSAVG: 6035000 6.2043 -7.47423 -4.11958 -6.5713 2.15524 -13.1473 -5.53063 -12.5343 -3.96493 TIMING: 6035000 CPU: 15700.8, 0.00257422/step Wall: 15700.8, 0.00257422/step, 2.83522 hours remaining, 211.730469 MB of memory in use. ENERGY: 6035000 578.3197 1800.1943 1695.3371 93.8985 -212390.2374 18373.1843 0.0000 0.0000 34489.2248 -155360.0789 299.1084 -189849.3037 -155264.8679 299.1187 30.1619 68.0702 561335.3185 1.3810 1.4649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6035000 WRITING VELOCITIES TO RESTART FILE AT STEP 6035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6036000 19.1947 -172.177 41.7445 -172.178 86.0202 41.599 41.7438 41.5987 -23.4768 GPRESSURE: 6036000 19.1356 -154.198 59.0392 -251.763 138.156 46.5655 47.3288 -3.45438 13.7054 PRESSAVG: 6036000 -4.73343 -4.66318 32.9017 -4.66318 38.889 6.26272 32.9017 6.26273 -24.053 GPRESSAVG: 6036000 -4.60935 -4.25203 32.8188 -4.6898 39.1151 5.97263 33.5383 5.83582 -24.3996 TIMING: 6036000 CPU: 15703.3, 0.00256937/step Wall: 15703.3, 0.00256937/step, 2.82916 hours remaining, 211.730469 MB of memory in use. ENERGY: 6036000 636.1411 1821.9577 1751.7399 98.9452 -212314.7496 18408.9408 0.0000 0.0000 34481.9779 -155115.0471 299.0456 -189597.0249 -155017.5600 299.2351 27.2460 56.9990 562901.4511 3.3675 3.3687 LDB: ============= START OF LOAD BALANCING ============== 15707.4 LDB: ============== END OF LOAD BALANCING =============== 15707.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15707.4 LDB: ============= START OF LOAD BALANCING ============== 15707.6 LDB: Largest compute 5840 load 0.022740 is 19.1% of average load 0.119331 LDB: Average compute 0.001334 is 1.1% of average load 0.119331 LDB: TIME 15707.6 LOAD: AVG 0.119331 MAX 0.165259 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 15707.6 LOAD: AVG 0.119331 MAX 0.165259 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 15707.6 LOAD: AVG 0.119331 MAX 0.165259 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: ============== END OF LOAD BALANCING =============== 15707.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15707.6 PRESSURE: 6037000 -324.679 -104.436 90.1337 -104.436 -116.434 -144.563 90.134 -144.562 -29.5579 GPRESSURE: 6037000 -301.34 -135.723 57.8363 -51.0105 -49.5705 -181.884 64.1543 -170.316 -42.0836 PRESSAVG: 6037000 18.3227 -8.03297 24.7045 -8.03296 19.621 -8.75294 24.7045 -8.75289 -25.4474 GPRESSAVG: 6037000 18.3771 -7.84574 24.2919 -8.17461 19.4701 -8.09926 24.2797 -8.74495 -25.3237 TIMING: 6037000 CPU: 15705.9, 0.00257462/step Wall: 15705.9, 0.00257462/step, 2.83423 hours remaining, 213.347656 MB of memory in use. ENERGY: 6037000 566.1083 1750.7294 1714.5398 104.7037 -211819.0726 17967.6753 0.0000 0.0000 34367.6669 -155347.6492 298.0542 -189715.3161 -155253.2789 299.9144 -156.8904 -130.9980 562053.2053 4.1654 4.1745 PRESSURE: 6038000 189.468 25.6374 -35.7694 25.6371 -37.9311 -128.405 -35.7693 -128.404 -103.248 GPRESSURE: 6038000 197.948 -40.5215 -49.1649 -16.2909 -37.0367 -150.674 -65.4534 -114.898 -17.7786 PRESSAVG: 6038000 -35.3301 11.3136 -2.54669 11.3136 63.3584 -12.2227 -2.5467 -12.2228 -2.50848 GPRESSAVG: 6038000 -35.008 10.9161 -2.63294 11.1872 63.1488 -12.6603 -2.5894 -11.9269 -2.62923 TIMING: 6038000 CPU: 15708.5, 0.00256067/step Wall: 15708.5, 0.00256067/step, 2.81816 hours remaining, 213.417969 MB of memory in use. ENERGY: 6038000 611.1581 1805.5890 1704.5029 99.6028 -212650.0703 18425.1380 0.0000 0.0000 34713.8485 -155290.2309 301.0565 -190004.0794 -155189.8705 299.3706 16.0962 47.7108 561302.5852 8.5066 8.5039 PRESSURE: 6039000 -125.926 -42.7716 -42.1061 -42.7709 -204.037 -58.7849 -42.1055 -58.786 83.7594 GPRESSURE: 6039000 -40.9453 -79.2267 -63.1673 -5.82618 -178.387 26.1952 -3.11279 -78.7902 72.154 PRESSAVG: 6039000 11.0032 -8.31024 0.36396 -8.31022 -39.5339 -4.68091 0.363946 -4.68093 14.7036 GPRESSAVG: 6039000 11.0274 -8.005 0.0903062 -8.24397 -39.4266 -5.08064 0.601924 -4.75532 14.6127 TIMING: 6039000 CPU: 15711, 0.00256658/step Wall: 15711, 0.00256658/step, 2.82395 hours remaining, 213.417969 MB of memory in use. ENERGY: 6039000 602.5787 1808.0589 1717.2559 100.7307 -212165.9542 18196.5628 0.0000 0.0000 34371.9688 -155368.7985 298.0915 -189740.7673 -155275.4425 299.2495 -82.0681 -49.0595 562024.6618 -4.6091 -4.5955 PRESSURE: 6040000 -274.19 188.12 -14.0661 188.12 -93.4993 5.67153 -14.066 5.67135 82.0294 GPRESSURE: 6040000 -272.549 184.853 40.3554 193.59 -47.331 56.3717 26.4508 15.4504 140.075 PRESSAVG: 6040000 14.8567 -21.673 16.253 -21.6729 -15.9773 7.95523 16.253 7.95525 4.17507 GPRESSAVG: 6040000 14.9862 -21.6135 16.7157 -21.7041 -16.0991 7.92896 16.2288 7.85608 4.28957 TIMING: 6040000 CPU: 15713.6, 0.00256999/step Wall: 15713.6, 0.00256999/step, 2.82699 hours remaining, 213.417969 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: 6040000 624.8410 1806.2853 1726.5124 106.1409 -212774.0295 18391.5407 0.0000 0.0000 34446.6928 -155672.0165 298.7396 -190118.7093 -155581.5097 298.9710 -95.2199 -59.9353 563328.8602 1.0181 1.0589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6040000 WRITING COORDINATES TO DCD FILE MD.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 ============== 15717.7 LDB: ============== END OF LOAD BALANCING =============== 15717.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15717.7 LDB: ============= START OF LOAD BALANCING ============== 15718 LDB: Largest compute 5842 load 0.023145 is 19.4% of average load 0.119114 LDB: Average compute 0.001336 is 1.1% of average load 0.119114 LDB: TIME 15718 LOAD: AVG 0.119114 MAX 0.165852 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 15718 LOAD: AVG 0.119114 MAX 0.165852 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 15718 LOAD: AVG 0.119114 MAX 0.165852 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: ============== END OF LOAD BALANCING =============== 15718 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15718 PRESSURE: 6041000 -53.4505 32.7525 -14.5863 32.7512 -51.3372 -19.2856 -14.5852 -19.2866 -98.2956 GPRESSURE: 6041000 -7.55138 114.572 -88.262 -17.8505 -37.5334 47.3079 82.0573 -39.515 -71.0108 PRESSAVG: 6041000 -8.42497 -16.7959 -4.18689 -16.7959 12.2813 9.15056 -4.18688 9.15048 -1.99076 GPRESSAVG: 6041000 -8.3342 -16.838 -4.71265 -16.772 12.4262 9.49613 -4.01462 9.00039 -1.99653 TIMING: 6041000 CPU: 15716.3, 0.00265203/step Wall: 15716.3, 0.00265203/step, 2.91649 hours remaining, 211.296875 MB of memory in use. ENERGY: 6041000 599.4806 1819.5328 1710.5146 87.2586 -212368.5083 18215.7291 0.0000 0.0000 34628.6999 -155307.2927 300.3180 -189935.9926 -155212.0891 298.9002 -67.6944 -38.6985 562925.8521 0.6219 0.6985 PRESSURE: 6042000 -59.8285 47.8337 -101.515 47.8338 -142.966 -133.012 -101.516 -133.011 49.0825 GPRESSURE: 6042000 -30.9125 16.2858 -38.6062 -3.70707 -140.369 -114.134 -113.843 -130.785 113.998 PRESSAVG: 6042000 36.4901 -6.84089 2.53839 -6.84089 -5.49111 5.10109 2.5384 5.10112 -28.9153 GPRESSAVG: 6042000 36.3602 -6.79811 2.68283 -6.66672 -5.67636 5.03505 2.24191 5.21982 -28.6195 TIMING: 6042000 CPU: 15718.8, 0.00256783/step Wall: 15718.8, 0.00256783/step, 2.82318 hours remaining, 211.296875 MB of memory in use. ENERGY: 6042000 577.0588 1746.1106 1722.5235 101.4121 -212281.2329 18143.3989 0.0000 0.0000 34414.5685 -155576.1605 298.4610 -189990.7290 -155482.3353 299.2057 -51.2373 -19.0947 562107.4794 0.6946 0.6881 PRESSURE: 6043000 37.7132 21.0443 -69.7269 21.0439 -116.836 11.2972 -69.7266 11.2972 71.296 GPRESSURE: 6043000 35.6316 -4.64486 -132.939 58.9225 -46.9803 8.58518 -105.191 -28.1737 87.0631 PRESSAVG: 6043000 15.9723 -9.93858 12.5997 -9.93861 -5.9992 6.02961 12.5997 6.02962 3.56929 GPRESSAVG: 6043000 15.7616 -9.96247 12.6791 -9.66341 -5.98792 5.96328 12.846 5.86227 3.5595 TIMING: 6043000 CPU: 15721.4, 0.00256858/step Wall: 15721.4, 0.00256857/step, 2.82329 hours remaining, 211.296875 MB of memory in use. ENERGY: 6043000 618.2842 1760.1694 1732.4575 105.9756 -212159.5637 18320.6406 0.0000 0.0000 34286.1924 -155335.8440 297.3476 -189622.0364 -155247.4930 298.7806 -2.6091 25.2381 562699.5047 4.5141 4.4444 PRESSURE: 6044000 -150.621 -119.54 -122.491 -119.542 -172.425 20.883 -122.492 20.8833 -64.6824 GPRESSURE: 6044000 -94.3021 -128.521 -30.5723 -106.25 -114.441 94.5 -205.481 28.736 -77.6642 PRESSAVG: 6044000 24.9674 -29.1118 -2.58473 -29.1118 0.584156 1.47294 -2.58477 1.47297 5.07424 GPRESSAVG: 6044000 24.9475 -29.1624 -3.13453 -29.5152 0.502903 1.12604 -2.27845 1.60792 5.29254 TIMING: 6044000 CPU: 15724, 0.00256323/step Wall: 15724, 0.00256323/step, 2.8167 hours remaining, 211.296875 MB of memory in use. ENERGY: 6044000 605.6693 1802.5784 1736.1912 102.0781 -212319.6696 17994.5725 0.0000 0.0000 34367.9309 -155710.6491 298.0565 -190078.5800 -155611.1286 298.6054 -129.2428 -95.4692 559714.3381 10.2086 10.2476 LDB: ============= START OF LOAD BALANCING ============== 15728 LDB: ============== END OF LOAD BALANCING =============== 15728 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15728 LDB: ============= START OF LOAD BALANCING ============== 15728.3 LDB: Largest compute 5840 load 0.024797 is 20.8% of average load 0.119211 LDB: Average compute 0.001343 is 1.1% of average load 0.119211 LDB: TIME 15728.3 LOAD: AVG 0.119211 MAX 0.164197 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.586 MB LDB: TIME 15728.3 LOAD: AVG 0.119211 MAX 0.164197 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.656 MB LDB: TIME 15728.3 LOAD: AVG 0.119211 MAX 0.164197 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.656 MB LDB: ============== END OF LOAD BALANCING =============== 15728.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15728.3 PRESSURE: 6045000 98.367 228.723 -37.7088 228.724 27.7675 -21.6066 -37.7098 -21.6053 -2.11186 GPRESSURE: 6045000 125.124 233.043 -141.975 115.722 64.3563 -74.9887 45.758 105.093 35.8576 PRESSAVG: 6045000 -17.2846 -26.0351 -11.8836 -26.035 7.43392 2.43261 -11.8836 2.43257 24.5534 GPRESSAVG: 6045000 -17.6502 -25.9641 -11.4796 -25.7968 7.7518 2.50839 -12.073 2.50329 24.454 TIMING: 6045000 CPU: 15726.5, 0.00257791/step Wall: 15726.5, 0.00257791/step, 2.83212 hours remaining, 210.785156 MB of memory in use. ENERGY: 6045000 599.0452 1796.9555 1750.0448 97.0562 -212589.7283 18389.1745 0.0000 0.0000 34366.1004 -155591.3518 298.0406 -189957.4522 -155505.1976 298.1303 41.3409 75.1127 560242.7697 4.9009 4.8519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6045000 WRITING COORDINATES TO DCD FILE MD.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 -291.277 74.0114 29.1839 74.0108 -133.379 118.257 29.1828 118.258 -401.545 GPRESSURE: 6046000 -238.586 52.3971 40.1878 17.5838 -98.6023 120.99 17.5599 138.985 -398.44 PRESSAVG: 6046000 -19.8073 -2.59202 2.95874 -2.59199 15.2049 18.4045 2.95875 18.4045 8.40676 GPRESSAVG: 6046000 -19.7013 -2.30598 2.85088 -2.77401 14.8445 18.7921 2.97348 18.17 8.39647 TIMING: 6046000 CPU: 15729.1, 0.00260552/step Wall: 15729.1, 0.00260552/step, 2.86173 hours remaining, 210.914062 MB of memory in use. ENERGY: 6046000 621.2328 1769.9170 1766.4706 115.6596 -212194.2884 17872.7300 0.0000 0.0000 34468.3293 -155579.9491 298.9272 -190048.2784 -155490.8191 298.7241 -275.4003 -245.2092 561042.6701 1.2681 1.1799 PRESSURE: 6047000 -288.932 19.9118 31.1395 19.9124 -136.196 -44.1065 31.1391 -44.1071 -120.709 GPRESSURE: 6047000 -261.213 9.67224 30.0496 67.0532 -106.059 -88.4701 74.6187 -87.0583 -67.8005 PRESSAVG: 6047000 -19.1301 2.43334 13.1094 2.43329 8.51259 31.4011 13.1094 31.4011 9.99817 GPRESSAVG: 6047000 -19.291 2.61141 12.8585 2.53708 8.58104 31.4944 13.1839 31.4646 9.89509 TIMING: 6047000 CPU: 15731.7, 0.00256796/step Wall: 15731.7, 0.00256796/step, 2.81977 hours remaining, 210.914062 MB of memory in use. ENERGY: 6047000 603.9383 1774.8537 1746.3537 92.0200 -212169.1034 17951.4805 0.0000 0.0000 34557.5319 -155442.9252 299.7008 -190000.4571 -155350.0132 299.2868 -181.9456 -145.0243 563200.0370 -0.2064 -0.2716 PRESSURE: 6048000 -38.6295 -73.8091 -42.4809 -73.8085 -338.85 36.0628 -42.4815 36.0628 -143.868 GPRESSURE: 6048000 -87.7674 -139.53 -14.3281 -55.5376 -266.648 31.0343 -22.75 54.3622 -84.4145 PRESSAVG: 6048000 -16.1664 17.1574 -13.7934 17.1574 -3.80259 30.6475 -13.7934 30.6474 20.3834 GPRESSAVG: 6048000 -16.3009 16.5679 -13.557 17.339 -3.86887 30.2626 -13.7093 31.1339 20.587 TIMING: 6048000 CPU: 15734.3, 0.00256938/step Wall: 15734.3, 0.00256938/step, 2.82061 hours remaining, 210.914062 MB of memory in use. ENERGY: 6048000 582.5214 1780.7738 1729.6354 105.5269 -211959.2181 17932.3946 0.0000 0.0000 34231.9367 -155596.4294 296.8771 -189828.3661 -155499.8132 298.4198 -173.7823 -146.2767 563307.7313 0.1381 0.1391 LDB: ============= START OF LOAD BALANCING ============== 15738.3 LDB: ============== END OF LOAD BALANCING =============== 15738.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15738.3 LDB: ============= START OF LOAD BALANCING ============== 15738.6 LDB: Largest compute 5840 load 0.023915 is 20.1% of average load 0.119253 LDB: Average compute 0.001334 is 1.1% of average load 0.119253 LDB: TIME 15738.6 LOAD: AVG 0.119253 MAX 0.166865 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.938 MB LDB: TIME 15738.6 LOAD: AVG 0.119253 MAX 0.166865 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.016 MB LDB: TIME 15738.6 LOAD: AVG 0.119253 MAX 0.166865 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.016 MB LDB: ============== END OF LOAD BALANCING =============== 15738.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15738.6 PRESSURE: 6049000 -172.294 -132.404 -97.1522 -132.405 -52.7458 -95.6557 -97.1505 -95.6556 73.0499 GPRESSURE: 6049000 -143.886 -139.744 -131.016 -70.2032 -9.00339 -57.6081 -65.3535 -136.36 106.062 PRESSAVG: 6049000 5.10821 -9.40805 -6.44682 -9.40809 4.84552 -25.2896 -6.4468 -25.2895 1.04055 GPRESSAVG: 6049000 4.94306 -9.47618 -6.77761 -9.49932 5.225 -24.8514 -6.34125 -25.8366 0.902707 TIMING: 6049000 CPU: 15736.9, 0.00258413/step Wall: 15736.9, 0.00258413/step, 2.83608 hours remaining, 212.390625 MB of memory in use. ENERGY: 6049000 591.5384 1808.8562 1746.8617 102.7658 -212881.8290 18446.4576 0.0000 0.0000 34411.4616 -155773.8877 298.4340 -190185.3493 -155682.6702 298.5703 -50.6634 -15.6093 562485.7008 3.6648 3.6903 PRESSURE: 6050000 63.7345 -88.5634 -214.486 -88.5637 405.881 -187.251 -214.487 -187.25 -19.1541 GPRESSURE: 6050000 145.648 -107.752 -199.571 -91.2687 419.566 -30.6631 -297.321 -201.073 -8.79828 PRESSAVG: 6050000 -1.0251 -3.03577 -15.3057 -3.03581 -11.6121 -8.52684 -15.3056 -8.52692 4.12132 GPRESSAVG: 6050000 -0.748653 -3.14709 -14.8135 -2.57885 -11.7955 -8.56931 -15.6602 -8.31981 4.12801 TIMING: 6050000 CPU: 15739.4, 0.0025595/step Wall: 15739.4, 0.0025595/step, 2.80834 hours remaining, 212.460938 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: 6050000 629.0063 1773.5379 1715.4209 101.7034 -212817.1056 18659.0036 0.0000 0.0000 34549.5252 -155388.9083 299.6314 -189938.4334 -155296.9676 298.5485 150.1537 185.4720 562674.4002 -2.8386 -2.8054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6050000 WRITING COORDINATES TO DCD FILE MD.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 -214.647 -89.8134 -5.91708 -89.8134 3.29746 -80.7095 -5.91584 -80.7078 -237.129 GPRESSURE: 6051000 -124.817 -32.3808 46.25 -128.539 20.1475 -120.758 -20.7202 -67.2533 -232.501 PRESSAVG: 6051000 20.6835 14.448 -0.418285 14.448 -41.0958 -8.11589 -0.418309 -8.11587 18.8908 GPRESSAVG: 6051000 20.2556 14.2397 -0.390131 14.1819 -40.9005 -8.43726 0.0600332 -7.51549 19.0513 TIMING: 6051000 CPU: 15742, 0.00258047/step Wall: 15742, 0.00258047/step, 2.83063 hours remaining, 212.460938 MB of memory in use. ENERGY: 6051000 594.6286 1812.1629 1721.4128 96.4768 -212380.1020 18070.2824 0.0000 0.0000 34573.9376 -155511.2009 299.8431 -190085.1385 -155415.2486 298.8850 -149.4927 -112.3903 561527.6091 -0.5071 -0.5312 PRESSURE: 6052000 -65.3898 13.4121 -123.848 13.4125 -47.0385 -97.3944 -123.848 -97.3953 356.711 GPRESSURE: 6052000 89.9926 30.0869 -37.2452 4.20025 -109.009 -76.9983 -184.577 -131.197 361.022 PRESSAVG: 6052000 -24.534 0.335078 -15.2491 0.335082 2.30494 -9.92213 -15.2491 -9.92211 23.1038 GPRESSAVG: 6052000 -24.3309 0.74008 -15.7314 0.540291 2.17346 -9.8222 -15.251 -10.34 23.2048 TIMING: 6052000 CPU: 15744.6, 0.00256397/step Wall: 15744.6, 0.00256397/step, 2.81183 hours remaining, 212.460938 MB of memory in use. ENERGY: 6052000 578.6268 1765.3960 1739.8674 108.8387 -212493.8167 18327.9990 0.0000 0.0000 34459.4675 -155513.6214 298.8504 -189973.0889 -155421.1207 298.9338 81.4276 114.0018 560717.1699 0.2916 0.3491 LDB: ============= START OF LOAD BALANCING ============== 15748.6 LDB: ============== END OF LOAD BALANCING =============== 15748.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15748.6 LDB: ============= START OF LOAD BALANCING ============== 15748.9 LDB: Largest compute 5840 load 0.023035 is 19.3% of average load 0.119215 LDB: Average compute 0.001336 is 1.1% of average load 0.119215 LDB: TIME 15748.9 LOAD: AVG 0.119215 MAX 0.165578 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.703 MB LDB: TIME 15748.9 LOAD: AVG 0.119215 MAX 0.165578 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: TIME 15748.9 LOAD: AVG 0.119215 MAX 0.165578 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15748.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15748.9 PRESSURE: 6053000 -273.231 78.2285 -56.4437 78.2287 -314.657 0.302958 -56.4442 0.302889 -90.7003 GPRESSURE: 6053000 -231.347 163.271 -56.0106 6.0634 -312 -39.7907 -98.3341 8.95095 -31.0902 PRESSAVG: 6053000 -4.65129 -20.0349 -23.8727 -20.0349 10.4593 -17.9841 -23.8727 -17.9841 11.7336 GPRESSAVG: 6053000 -4.81302 -20.2288 -23.6813 -20.1853 10.5319 -17.4 -24.43 -17.9481 11.748 TIMING: 6053000 CPU: 15747.2, 0.00258082/step Wall: 15747.2, 0.00258082/step, 2.82958 hours remaining, 213.019531 MB of memory in use. ENERGY: 6053000 603.4344 1825.0872 1746.0336 96.9910 -212147.0826 18080.5834 0.0000 0.0000 34427.6609 -155367.2922 298.5745 -189794.9531 -155278.9116 299.0089 -226.1964 -191.4788 562615.7514 5.8472 5.8223 PRESSURE: 6054000 205.689 -9.6638 83.6868 -9.66472 4.02477 -7.65664 83.6867 -7.65606 109.288 GPRESSURE: 6054000 215.195 -67.1898 126.719 19.1092 60.2592 -42.7068 103.652 -28.2036 148.166 PRESSAVG: 6054000 21.6771 8.2121 17.9461 8.21211 23.6112 -8.39913 17.9461 -8.39917 -45.3339 GPRESSAVG: 6054000 21.896 8.08801 17.6364 8.40014 23.6148 -9.0259 18.2027 -8.50642 -45.3444 TIMING: 6054000 CPU: 15749.7, 0.00256325/step Wall: 15749.7, 0.00256325/step, 2.80961 hours remaining, 213.089844 MB of memory in use. ENERGY: 6054000 582.3211 1761.6903 1724.1505 98.1920 -212536.8113 18396.6991 0.0000 0.0000 34502.2950 -155471.4633 299.2218 -189973.7583 -155375.6290 298.7073 106.3340 141.2067 562842.6006 -0.0152 0.0555 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6055000 WRITING COORDINATES TO RESTART FILE AT STEP 6055000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6055000 71.3207 67.3471 154.966 67.3458 189.463 -69.6046 154.965 -69.6058 101.224 GPRESSURE: 6055000 114.562 76.4412 197.375 60.5098 142.431 -56.6445 88.1842 -175.02 198.633 PRESSAVG: 6055000 13.0002 30.7256 16.6154 30.7256 -20.5943 19.0565 16.6154 19.0565 10.2443 GPRESSAVG: 6055000 12.7749 30.7667 16.8497 30.843 -20.5182 19.1902 16.614 18.7562 10.1274 TIMING: 6055000 CPU: 15752.4, 0.00269166/step Wall: 15752.4, 0.00269166/step, 2.94961 hours remaining, 213.089844 MB of memory in use. ENERGY: 6055000 569.3864 1726.0270 1737.4619 99.0143 -212487.2594 18501.8584 0.0000 0.0000 34499.4635 -155354.0480 299.1972 -189853.5114 -155265.2070 299.0607 120.6695 151.8753 562139.2433 0.8834 0.7947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6055000 WRITING VELOCITIES TO RESTART FILE AT STEP 6055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6056000 252.042 -120.474 -38.2736 -120.474 7.3236 -50.7255 -38.2736 -50.7268 117.323 GPRESSURE: 6056000 252.955 -116.945 -32.6774 -160.314 94.4702 -37.8481 -41.498 -54.5828 124.154 PRESSAVG: 6056000 24.1834 -8.49839 -28.8037 -8.4984 -20.3776 0.471143 -28.8037 0.471185 -9.92997 GPRESSAVG: 6056000 23.9164 -8.80321 -29.0066 -8.54077 -20.3417 0.553647 -28.4027 0.984876 -10.0719 TIMING: 6056000 CPU: 15755, 0.00257181/step Wall: 15755, 0.00257181/step, 2.81756 hours remaining, 213.089844 MB of memory in use. ENERGY: 6056000 567.5026 1766.7187 1705.1470 91.9126 -212282.1268 18365.5059 0.0000 0.0000 34479.8455 -155305.4945 299.0271 -189785.3400 -155214.0551 299.2130 125.5628 157.1929 561919.8016 -2.0414 -2.1657 LDB: ============= START OF LOAD BALANCING ============== 15759 LDB: ============== END OF LOAD BALANCING =============== 15759 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15759 LDB: ============= START OF LOAD BALANCING ============== 15759.3 LDB: Largest compute 5842 load 0.023253 is 19.5% of average load 0.119213 LDB: Average compute 0.001337 is 1.1% of average load 0.119213 LDB: TIME 15759.3 LOAD: AVG 0.119213 MAX 0.165371 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 15759.3 LOAD: AVG 0.119213 MAX 0.165371 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: TIME 15759.3 LOAD: AVG 0.119213 MAX 0.165371 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: ============== END OF LOAD BALANCING =============== 15759.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15759.3 PRESSURE: 6057000 -35.3747 12.0519 -139.67 12.0522 -156.99 34.1746 -139.67 34.1752 -55.8094 GPRESSURE: 6057000 -31.8248 100.144 -40.0533 -74.7578 -50.2671 10.6175 -210.163 75.4081 -55.232 PRESSAVG: 6057000 15.1308 -18.5003 -9.94695 -18.5004 -21.4384 -17.0354 -9.94692 -17.0354 4.25836 GPRESSAVG: 6057000 15.0809 -18.4362 -10.2136 -18.3528 -21.7377 -16.7321 -9.89367 -17.5719 4.54793 TIMING: 6057000 CPU: 15757.6, 0.00257652/step Wall: 15757.6, 0.00257652/step, 2.822 hours remaining, 210.199219 MB of memory in use. ENERGY: 6057000 611.9250 1795.4258 1720.6235 104.4993 -212122.2848 18056.8419 0.0000 0.0000 34566.7706 -155266.1987 299.7810 -189832.9693 -155178.3242 299.7855 -82.7247 -45.7746 561037.6354 -0.6831 -0.7029 PRESSURE: 6058000 -43.2037 73.7856 -69.079 73.785 288.398 61.5931 -69.0796 61.5934 -226.998 GPRESSURE: 6058000 -17.9923 66.6864 -42.6893 100.886 296.554 92.1304 -120.936 -10.5638 -157.035 PRESSAVG: 6058000 25.8023 39.5448 -2.14006 39.5448 17.6528 21.4062 -2.14008 21.4062 -34.3294 GPRESSAVG: 6058000 25.7457 39.7839 -1.90212 39.1522 17.8814 21.1086 -2.66343 21.3523 -34.3956 TIMING: 6058000 CPU: 15760.1, 0.00256916/step Wall: 15760.1, 0.00256916/step, 2.81324 hours remaining, 210.398438 MB of memory in use. ENERGY: 6058000 612.9923 1782.3835 1710.7655 106.8360 -212235.5624 18308.3321 0.0000 0.0000 34582.0165 -155132.2365 299.9132 -189714.2530 -155039.0222 299.9157 6.0655 40.5090 561921.0029 3.0419 3.0772 PRESSURE: 6059000 -328.205 -40.1427 -145.119 -40.1425 -369.975 17.1745 -145.119 17.1736 -31.1584 GPRESSURE: 6059000 -260.852 12.8804 -187.525 -77.6344 -410.121 49.6072 -57.5445 -33.4379 32.0254 PRESSAVG: 6059000 6.70451 -15.806 -23.3828 -15.806 -1.09669 32.014 -23.3828 32.014 -18.944 GPRESSAVG: 6059000 6.95071 -16.3398 -23.967 -15.5429 -1.31574 31.8084 -23.0671 31.9553 -18.9191 TIMING: 6059000 CPU: 15762.7, 0.00256313/step Wall: 15762.7, 0.00256313/step, 2.80592 hours remaining, 210.398438 MB of memory in use. ENERGY: 6059000 587.5485 1797.1276 1726.4714 95.6999 -211801.0736 17903.5243 0.0000 0.0000 34850.9503 -154839.7517 302.2455 -189690.7020 -154739.2572 300.0787 -243.1130 -212.9825 563638.9756 -4.4454 -4.4280 PRESSURE: 6060000 19.2606 240.573 -114.042 240.573 41.1336 215.132 -114.042 215.131 35.6674 GPRESSURE: 6060000 81.2826 307.647 -120.112 248.169 71.0772 267.183 -74.0706 186.656 49.6586 PRESSAVG: 6060000 -13.6027 -5.46191 12.9569 -5.46194 -6.44786 -8.63211 12.9569 -8.63206 2.27745 GPRESSAVG: 6060000 -13.6775 -5.63877 12.8665 -5.10663 -6.60506 -8.43883 12.5849 -8.43938 2.27133 TIMING: 6060000 CPU: 15765.3, 0.00256519/step Wall: 15765.3, 0.00256519/step, 2.80746 hours remaining, 210.398438 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: 6060000 612.9416 1802.6337 1740.4291 108.0207 -212279.8755 18316.0220 0.0000 0.0000 34652.0673 -155047.7611 300.5207 -189699.8284 -154959.2244 300.5602 32.0205 67.3395 561776.4836 -5.9244 -6.0037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6060000 WRITING COORDINATES TO DCD FILE MD.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 ============== 15769.3 LDB: ============== END OF LOAD BALANCING =============== 15769.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15769.3 LDB: ============= START OF LOAD BALANCING ============== 15769.6 LDB: Largest compute 5842 load 0.022979 is 19.3% of average load 0.119224 LDB: Average compute 0.001334 is 1.1% of average load 0.119224 LDB: TIME 15769.6 LOAD: AVG 0.119224 MAX 0.168001 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.871 MB LDB: TIME 15769.6 LOAD: AVG 0.119224 MAX 0.168001 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: TIME 15769.6 LOAD: AVG 0.119224 MAX 0.168001 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: ============== END OF LOAD BALANCING =============== 15769.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15769.6 PRESSURE: 6061000 51.3308 -13.4207 33.6037 -13.4209 262.925 -93.8248 33.6039 -93.8227 -33.8454 GPRESSURE: 6061000 114.532 -25.7917 26.701 -27.5422 297.571 13.2392 -33.4858 -153.65 -39.0314 PRESSAVG: 6061000 10.3456 -5.34149 34.9245 -5.34149 13.109 -1.70205 34.9245 -1.70204 -11.2417 GPRESSAVG: 6061000 10.3647 -4.7996 35.4972 -5.7955 13.2561 -1.79955 35.1302 -1.9928 -11.3955 TIMING: 6061000 CPU: 15767.9, 0.00261532/step Wall: 15767.9, 0.00261532/step, 2.86159 hours remaining, 210.640625 MB of memory in use. ENERGY: 6061000 558.4960 1773.7749 1719.3971 95.0134 -212487.8975 18428.1456 0.0000 0.0000 34609.4036 -155303.6669 300.1507 -189913.0705 -155207.6151 299.8236 93.4700 124.3573 562176.8614 4.0710 4.0751 PRESSURE: 6062000 306.496 9.86367 -53.7373 9.86416 26.2449 -146.348 -53.7384 -146.349 -9.57665 GPRESSURE: 6062000 326.651 45.3811 -14.9165 88.3887 46.4391 -82.9682 9.87456 -81.5326 43.7939 PRESSAVG: 6062000 -29.1328 -12.0497 -7.33542 -12.0497 9.40685 10.5658 -7.33544 10.5658 22.7453 GPRESSAVG: 6062000 -29.1067 -11.9958 -7.5745 -12.0599 9.73814 10.3383 -7.12938 10.9094 22.7545 TIMING: 6062000 CPU: 15770.4, 0.00256552/step Wall: 15770.4, 0.00256552/step, 2.8064 hours remaining, 210.843750 MB of memory in use. ENERGY: 6062000 614.0792 1757.5700 1721.0640 91.1165 -212828.4084 18545.2722 0.0000 0.0000 34516.7985 -155582.5080 299.3476 -190099.3066 -155493.9843 299.1977 107.7213 138.9612 563025.6918 1.0064 1.1287 PRESSURE: 6063000 -11.8083 -99.2747 -15.538 -99.2739 126.576 -93.4193 -15.5395 -93.4202 -40.6811 GPRESSURE: 6063000 67.7586 -100.065 -6.68482 -116.66 172.522 -85.2088 -42.9841 -45.6957 -56.6414 PRESSAVG: 6063000 5.76891 0.440446 -3.30923 0.440435 -12.4488 1.44883 -3.30926 1.44881 -2.55556 GPRESSAVG: 6063000 6.1272 -0.0562032 -3.20745 0.546821 -12.9486 1.74233 -2.88164 1.28178 -2.74747 TIMING: 6063000 CPU: 15773, 0.00256012/step Wall: 15773, 0.00256012/step, 2.79978 hours remaining, 210.843750 MB of memory in use. ENERGY: 6063000 593.8858 1767.7717 1717.2534 107.5916 -212441.8834 18261.4100 0.0000 0.0000 34602.7385 -155391.2324 300.0929 -189993.9709 -155291.5344 298.8546 24.6956 61.2131 561247.9501 -3.0785 -3.1896 PRESSURE: 6064000 31.0148 -161.87 80.1674 -161.87 -327.635 -43.3297 80.1689 -43.331 -169.351 GPRESSURE: 6064000 91.4247 -201.253 106.754 -120.797 -303.105 -31.6013 49.6801 -42.0633 -168.281 PRESSAVG: 6064000 -7.7919 0.104314 -0.759035 0.104329 -17.1567 -12.919 -0.759032 -12.919 27.9361 GPRESSAVG: 6064000 -8.11291 0.560738 -0.626504 0.155722 -16.8562 -13.4774 -1.14838 -12.4088 28.1813 TIMING: 6064000 CPU: 15775.6, 0.00256369/step Wall: 15775.6, 0.00256369/step, 2.80297 hours remaining, 210.843750 MB of memory in use. ENERGY: 6064000 582.5348 1812.8510 1739.1073 93.7835 -212113.2987 17824.7854 0.0000 0.0000 34602.0588 -155458.1779 300.0870 -190060.2367 -155371.9185 299.7367 -155.3239 -126.6538 561212.2612 0.9958 1.0707 LDB: ============= START OF LOAD BALANCING ============== 15779.6 LDB: ============== END OF LOAD BALANCING =============== 15779.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15779.6 LDB: ============= START OF LOAD BALANCING ============== 15779.9 LDB: Largest compute 5840 load 0.023964 is 20.1% of average load 0.119180 LDB: Average compute 0.001337 is 1.1% of average load 0.119180 LDB: TIME 15779.9 LOAD: AVG 0.11918 MAX 0.165578 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 15779.9 LOAD: AVG 0.11918 MAX 0.165578 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: TIME 15779.9 LOAD: AVG 0.11918 MAX 0.165578 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: ============== END OF LOAD BALANCING =============== 15779.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15779.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6065000 WRITING COORDINATES TO RESTART FILE AT STEP 6065000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6065000 39.3862 49.9691 -73.8599 49.9694 173.1 -34.3055 -73.8594 -34.3058 188.318 GPRESSURE: 6065000 66.5389 3.09456 -25.2145 63.3602 169.647 -48.8159 -116.808 -43.0681 257.312 PRESSAVG: 6065000 10.9689 2.45964 -10.168 2.45964 -31.3069 -7.37016 -10.168 -7.37018 10.4376 GPRESSAVG: 6065000 10.9689 2.04895 -9.98467 2.69919 -31.4711 -7.51415 -10.1825 -7.61049 10.5811 TIMING: 6065000 CPU: 15778.1, 0.00258929/step Wall: 15778.1, 0.00258929/step, 2.83023 hours remaining, 212.066406 MB of memory in use. ENERGY: 6065000 624.4149 1728.9081 1733.1657 99.1488 -212513.7143 18508.3423 0.0000 0.0000 34424.3647 -155395.3698 298.5459 -189819.7345 -155303.9851 298.6932 133.6016 164.4995 560648.3916 -3.3001 -3.3070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6065000 WRITING VELOCITIES TO RESTART FILE AT STEP 6065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6066000 153.548 39.6716 -56.956 39.6722 43.8824 -21.686 -56.9576 -21.6855 -222.316 GPRESSURE: 6066000 200.236 77.7305 -27.7704 56.6893 91.8931 -38.8096 -61.8305 -71.8859 -210.124 PRESSAVG: 6066000 15.233 2.94672 -11.9227 2.94679 -21.9251 -7.95103 -11.9227 -7.95106 28.1648 GPRESSAVG: 6066000 15.1803 3.54684 -12.2796 2.54674 -22.1349 -7.26786 -11.5475 -8.20711 28.316 TIMING: 6066000 CPU: 15780.7, 0.00257034/step Wall: 15780.7, 0.00257034/step, 2.80881 hours remaining, 212.066406 MB of memory in use. ENERGY: 6066000 624.2019 1772.2297 1733.9560 108.6183 -212415.2458 18430.4831 0.0000 0.0000 34376.5309 -155369.2259 298.1311 -189745.7567 -155283.7282 298.6147 -8.2953 27.3351 562765.0788 7.1576 7.1205 PRESSURE: 6067000 -130.512 -79.0169 113.59 -79.0183 -32.8906 67.8459 113.591 67.8472 -12.3431 GPRESSURE: 6067000 -80.9638 -78.2952 104.191 -69.7914 29.707 -37.2162 84.0635 65.7617 -18.8875 PRESSAVG: 6067000 0.642456 22.9765 -17.1258 22.9766 18.6502 -40.392 -17.1258 -40.392 -2.36801 GPRESSAVG: 6067000 0.747687 23.3614 -17.2918 22.5368 18.8346 -40.5114 -17.2622 -40.1584 -2.77252 TIMING: 6067000 CPU: 15783.3, 0.00256468/step Wall: 15783.3, 0.00256468/step, 2.80191 hours remaining, 212.066406 MB of memory in use. ENERGY: 6067000 621.6132 1738.7472 1724.2707 90.2914 -212413.4304 18246.5546 0.0000 0.0000 34648.8590 -155343.0942 300.4929 -189991.9532 -155246.9734 299.2825 -58.5820 -23.3814 562300.7175 5.6415 5.6032 PRESSURE: 6068000 16.6534 -49.6556 196.12 -49.6541 -136.102 90.206 196.119 90.2067 -31.574 GPRESSURE: 6068000 66.8364 -118.332 190.704 -32.0783 -150.744 131.526 201.366 26.1982 41.4841 PRESSAVG: 6068000 26.1358 -12.0178 12.1807 -12.0178 -19.9787 14.9252 12.1808 14.9252 -17.2453 GPRESSAVG: 6068000 26.3303 -12.3399 11.9962 -11.8899 -19.9091 14.7745 11.905 14.5753 -17.7487 TIMING: 6068000 CPU: 15785.9, 0.00256759/step Wall: 15785.9, 0.00256759/step, 2.80437 hours remaining, 212.066406 MB of memory in use. ENERGY: 6068000 606.7535 1833.6504 1680.6837 88.0116 -212594.6393 18244.5206 0.0000 0.0000 34677.4619 -155463.5575 300.7409 -190141.0194 -155374.9978 299.1613 -50.3408 -14.1412 562989.3352 -3.6961 -3.7758 LDB: ============= START OF LOAD BALANCING ============== 15789.9 LDB: ============== END OF LOAD BALANCING =============== 15789.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15789.9 LDB: ============= START OF LOAD BALANCING ============== 15790.2 LDB: Largest compute 5842 load 0.024146 is 20.2% of average load 0.119239 LDB: Average compute 0.001339 is 1.1% of average load 0.119239 LDB: TIME 15790.2 LOAD: AVG 0.119239 MAX 0.166176 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 15790.2 LOAD: AVG 0.119239 MAX 0.166176 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 15790.2 LOAD: AVG 0.119239 MAX 0.166176 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: ============== END OF LOAD BALANCING =============== 15790.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15790.2 PRESSURE: 6069000 226.726 81.0486 24.2643 81.0478 58.8683 -52.5827 24.2649 -52.5823 10.5937 GPRESSURE: 6069000 250.243 95.3806 15.7816 44.5155 109.929 -60.8885 41.7725 -99.4546 32.2752 PRESSAVG: 6069000 19.2062 17.1145 1.6311 17.1146 -7.51422 0.539174 1.63108 0.539173 -9.14375 GPRESSAVG: 6069000 19.1249 17.042 1.66385 17.5466 -7.74011 0.748828 1.99279 0.624991 -8.84409 TIMING: 6069000 CPU: 15788.4, 0.00258778/step Wall: 15788.4, 0.00258778/step, 2.82571 hours remaining, 211.097656 MB of memory in use. ENERGY: 6069000 607.1103 1734.2904 1729.2841 107.7565 -212312.8657 18424.9783 0.0000 0.0000 34499.8457 -155209.6003 299.2006 -189709.4460 -155112.2319 298.9046 98.7293 130.8156 562819.1280 0.8494 0.8469 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6070000 WRITING COORDINATES TO RESTART FILE AT STEP 6070000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6070000 -57.2997 138.418 32.1154 138.418 -90.2515 -125.456 32.1156 -125.456 -177.616 GPRESSURE: 6070000 -21.3203 92.6461 65.8456 69.6588 -23.8662 -46.5507 62.5378 -126.984 -176.615 PRESSAVG: 6070000 -11.3455 11.2905 -9.28572 11.2905 -9.52351 8.27812 -9.28568 8.27813 9.53226 GPRESSAVG: 6070000 -11.3256 11.2634 -9.21652 11.3918 -9.34421 7.95274 -9.35014 8.52268 9.49214 TIMING: 6070000 CPU: 15791.1, 0.00261933/step Wall: 15791.1, 0.00261933/step, 2.85943 hours remaining, 211.097656 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: 6070000 638.9079 1805.6563 1732.1032 101.7845 -212156.3277 18265.2817 0.0000 0.0000 34376.8511 -155235.7430 298.1339 -189612.5941 -155141.2543 299.4027 -108.3892 -73.9339 562444.5459 -3.7789 -3.7259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6070000 WRITING VELOCITIES TO RESTART FILE AT STEP 6070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6071000 -62.5897 -78.0659 -141.669 -78.0648 -79.0888 -78.5793 -141.669 -78.5796 -155.172 GPRESSURE: 6071000 -53.1937 -86.4817 -153.318 -25.6594 -49.5967 -56.2838 -153.225 -130.803 -101.736 PRESSAVG: 6071000 -5.09406 22.367 0.062368 22.367 -24.5302 -1.80608 0.06237 -1.80604 29.2686 GPRESSAVG: 6071000 -5.02287 22.4211 0.0559837 22.5659 -24.5463 -1.71646 -0.220059 -2.1608 29.5046 TIMING: 6071000 CPU: 15793.6, 0.00257632/step Wall: 15793.6, 0.00257632/step, 2.81177 hours remaining, 211.097656 MB of memory in use. ENERGY: 6071000 603.0164 1752.5893 1715.2815 98.1977 -212173.0197 18095.5304 0.0000 0.0000 34755.0475 -155153.3568 301.4138 -189908.4043 -155056.4875 299.6162 -98.9501 -68.1753 561699.9483 -0.1186 -0.0215 PRESSURE: 6072000 178.485 -109.553 -70.2052 -109.554 3.80901 -69.1963 -70.2059 -69.1959 -216.769 GPRESSURE: 6072000 202.967 -127.489 -129.413 -83.1627 -0.31813 -8.05006 -35.4262 -40.6167 -147.22 PRESSAVG: 6072000 -3.29579 -6.5056 -23.4685 -6.50559 -5.80842 -2.47374 -23.4685 -2.47374 7.09911 GPRESSAVG: 6072000 -3.09962 -6.4339 -23.746 -6.8278 -6.0621 -2.10255 -23.7398 -2.66139 7.27804 TIMING: 6072000 CPU: 15796.2, 0.00256997/step Wall: 15796.2, 0.00256997/step, 2.80413 hours remaining, 211.097656 MB of memory in use. ENERGY: 6072000 574.9772 1802.0650 1749.8161 102.8509 -212017.1887 18112.5183 0.0000 0.0000 34565.0116 -155109.9496 299.7657 -189674.9612 -155018.1380 299.3836 -11.4917 18.4763 562748.1730 -0.6684 -0.6279 LDB: ============= START OF LOAD BALANCING ============== 15800.2 LDB: ============== END OF LOAD BALANCING =============== 15800.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15800.2 LDB: ============= START OF LOAD BALANCING ============== 15800.5 LDB: Largest compute 5842 load 0.024685 is 20.7% of average load 0.119320 LDB: Average compute 0.001336 is 1.1% of average load 0.119320 LDB: TIME 15800.5 LOAD: AVG 0.11932 MAX 0.165561 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 15800.5 LOAD: AVG 0.11932 MAX 0.165561 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.664 MB LDB: TIME 15800.5 LOAD: AVG 0.11932 MAX 0.165561 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.664 MB LDB: ============== END OF LOAD BALANCING =============== 15800.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15800.5 PRESSURE: 6073000 -84.9224 18.4273 -241.464 18.4271 112.544 -23.0315 -241.466 -23.0315 -131.227 GPRESSURE: 6073000 -53.22 -29.1378 -174.072 0.683828 152.191 -6.80104 -179.909 -52.0897 -108.392 PRESSAVG: 6073000 8.50889 -15.1296 -18.0023 -15.1296 18.5335 0.957008 -18.0022 0.957023 -13.342 GPRESSAVG: 6073000 8.53106 -14.98 -17.923 -15.3433 18.7709 0.869148 -17.9569 1.25238 -13.8564 TIMING: 6073000 CPU: 15798.8, 0.00257735/step Wall: 15798.8, 0.00257735/step, 2.81146 hours remaining, 210.585938 MB of memory in use. ENERGY: 6073000 602.2528 1724.8864 1749.5252 112.5027 -211597.4733 17955.5003 0.0000 0.0000 34560.1697 -154892.6361 299.7237 -189452.8058 -154793.8272 300.6194 -34.5352 -3.1403 560396.2563 4.5668 4.4818 PRESSURE: 6074000 -100.005 -46.6779 -5.03112 -46.6777 -150.163 -69.0447 -5.03087 -69.0472 -134.827 GPRESSURE: 6074000 -53.1934 -61.9637 -34.3976 -96.056 -79.7008 -58.833 3.59981 -133.146 -143.618 PRESSAVG: 6074000 9.00131 12.6712 36.0571 12.6711 13.5681 10.2263 36.0571 10.2263 -12.2575 GPRESSAVG: 6074000 9.0685 12.3722 35.9306 13.0648 13.4699 10.2181 36.3764 10.1205 -12.0621 TIMING: 6074000 CPU: 15801.4, 0.00256957/step Wall: 15801.4, 0.00256957/step, 2.80226 hours remaining, 210.789062 MB of memory in use. ENERGY: 6074000 567.1358 1766.7153 1755.4047 115.6046 -211979.1572 17952.8146 0.0000 0.0000 34509.2340 -155312.2483 299.2820 -189821.4823 -155219.1230 300.2666 -128.3319 -92.1708 561349.9846 3.4373 3.4921 WRITING COORDINATES TO DCD FILE MD.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: 6075000 158.464 41.4626 61.7141 41.4631 -90.0405 45.3424 61.7144 45.3414 175.602 GPRESSURE: 6075000 215.248 128.614 7.2279 -68.8413 -66.5929 76.4119 69.872 69.4316 189.95 PRESSAVG: 6075000 -29.5978 4.70847 -12.7047 4.70845 8.0698 21.0198 -12.7047 21.0198 24.7897 GPRESSAVG: 6075000 -29.5442 4.68064 -12.3442 4.71761 8.3377 21.0222 -12.9805 20.7356 24.6957 TIMING: 6075000 CPU: 15804, 0.00260161/step Wall: 15804, 0.00260161/step, 2.83648 hours remaining, 210.789062 MB of memory in use. ENERGY: 6075000 627.1897 1814.1732 1734.2184 101.0166 -212010.6214 18203.3693 0.0000 0.0000 34422.1314 -155108.5226 298.5266 -189530.6540 -155020.0186 299.4363 81.3420 112.8683 560381.2609 1.0872 1.1631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6075000 PRESSURE: 6076000 -31.652 -3.62552 -53.9569 -3.62519 -156.349 85.3703 -53.9566 85.3702 -48.9099 GPRESSURE: 6076000 19.3295 3.72582 -94.2299 -40.2439 -105.542 86.9049 -11.733 73.4312 -60.7055 PRESSAVG: 6076000 -29.6792 9.95476 2.55135 9.95475 6.12229 0.147523 2.55136 0.147461 14.4779 GPRESSAVG: 6076000 -29.712 10.6907 2.70511 9.4116 6.12809 0.147006 2.42062 0.466503 14.7622 TIMING: 6076000 CPU: 15806.5, 0.00257597/step Wall: 15806.5, 0.00257597/step, 2.80781 hours remaining, 210.789062 MB of memory in use. ENERGY: 6076000 615.0446 1819.5397 1717.6296 95.1550 -212289.4235 18170.9520 0.0000 0.0000 34710.9675 -155160.1352 301.0315 -189871.1027 -155074.9700 299.7988 -78.9704 -48.9728 560991.4153 -3.0263 -2.9406 LDB: ============= START OF LOAD BALANCING ============== 15810.6 LDB: ============== END OF LOAD BALANCING =============== 15810.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15810.6 LDB: ============= START OF LOAD BALANCING ============== 15810.8 LDB: Largest compute 5840 load 0.023084 is 19.4% of average load 0.119228 LDB: Average compute 0.001337 is 1.1% of average load 0.119228 LDB: TIME 15810.8 LOAD: AVG 0.119228 MAX 0.16628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.359 MB LDB: TIME 15810.8 LOAD: AVG 0.119228 MAX 0.16628 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: TIME 15810.8 LOAD: AVG 0.119228 MAX 0.16628 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15810.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15810.8 PRESSURE: 6077000 112.678 39.9008 168.364 39.9006 -206.145 15.2054 168.363 15.2054 -37.5731 GPRESSURE: 6077000 124.536 -35.9677 155.07 30.7956 -132.302 11.7588 157.631 25.7736 -21.0187 PRESSAVG: 6077000 -1.34271 -10.4587 -8.73725 -10.4587 9.25797 30.2768 -8.73723 30.2768 -22.914 GPRESSAVG: 6077000 -1.1953 -10.791 -8.68608 -10.0898 9.0646 30.3105 -9.008 30.1589 -22.8785 TIMING: 6077000 CPU: 15809.1, 0.00258119/step Wall: 15809.1, 0.00258119/step, 2.81278 hours remaining, 212.839844 MB of memory in use. ENERGY: 6077000 620.5848 1773.3303 1690.8575 105.9430 -211749.5975 18038.4925 0.0000 0.0000 34519.3609 -155001.0286 299.3698 -189520.3895 -154912.9093 299.7876 -43.6802 -9.5951 562884.3383 -4.9996 -5.0031 PRESSURE: 6078000 6.0301 -95.6971 -80.104 -95.6978 98.2757 -41.1446 -80.1042 -41.1443 -213.084 GPRESSURE: 6078000 55.5376 -127.697 -61.4951 -128.824 134.331 -94.7562 -46.4295 -33.4258 -186.102 PRESSAVG: 6078000 -16.7961 7.41722 5.63287 7.4172 7.82337 -2.85242 5.63289 -2.85243 -2.29748 GPRESSAVG: 6078000 -16.9988 7.48597 5.39268 7.65715 8.01717 -2.36461 5.91274 -2.8395 -2.37448 TIMING: 6078000 CPU: 15811.7, 0.00256285/step Wall: 15811.7, 0.00256285/step, 2.79208 hours remaining, 213.042969 MB of memory in use. ENERGY: 6078000 576.4710 1767.4479 1735.9930 104.0652 -211665.9942 18006.2537 0.0000 0.0000 34350.7052 -155125.0581 297.9071 -189475.7634 -155034.9113 299.9673 -36.2595 1.2554 562163.1020 -3.7567 -3.7854 PRESSURE: 6079000 -151.033 -157.404 -3.22906 -157.404 -33.8819 -142.078 -3.2292 -142.077 206.065 GPRESSURE: 6079000 -80.6186 -157.059 -98.8953 -162.858 -30.8268 -97.7799 -36.2479 -188.005 238.411 PRESSAVG: 6079000 -12.0506 3.70147 3.05374 3.70146 -3.77934 8.24368 3.05377 8.24369 5.9688 GPRESSAVG: 6079000 -11.6364 3.77474 2.9271 3.71129 -3.99362 7.5857 3.03926 8.11528 5.69132 TIMING: 6079000 CPU: 15814.2, 0.00256114/step Wall: 15814.2, 0.00256114/step, 2.78951 hours remaining, 213.042969 MB of memory in use. ENERGY: 6079000 591.0049 1790.2104 1721.6433 97.4984 -212475.6510 18368.5205 0.0000 0.0000 34523.3471 -155383.4263 299.4044 -189906.7734 -155291.6482 299.9109 7.0502 42.3219 561190.8615 -3.2871 -3.3129 PRESSURE: 6080000 -100.55 -118.139 246.84 -118.139 -8.04246 -72.6012 246.84 -72.6015 -69.9122 GPRESSURE: 6080000 -47.3218 -39.4702 197.683 -90.024 -44.8201 -139.728 266.159 -54.2332 21.6999 PRESSAVG: 6080000 55.0488 -6.54651 -22.9744 -6.5465 -30.266 -21.3414 -22.9744 -21.3414 -12.8388 GPRESSAVG: 6080000 54.4416 -6.25496 -23.1908 -6.86324 -30.1682 -21.0376 -23.1493 -21.0998 -12.5683 TIMING: 6080000 CPU: 15816.8, 0.00256436/step Wall: 15816.8, 0.00256436/step, 2.7923 hours remaining, 213.042969 MB of memory 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 595.9302 1808.9672 1711.9531 100.5529 -212751.3666 18311.4026 0.0000 0.0000 34274.7439 -155947.8166 297.2484 -190222.5605 -155858.3707 298.1882 -59.5016 -23.4807 559949.2119 3.9813 3.9017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6080000 WRITING COORDINATES TO DCD FILE MD.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 ============== 15820.9 LDB: ============== END OF LOAD BALANCING =============== 15820.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15820.9 LDB: ============= START OF LOAD BALANCING ============== 15821.1 LDB: Largest compute 5840 load 0.024371 is 20.5% of average load 0.119166 LDB: Average compute 0.001333 is 1.1% of average load 0.119166 LDB: TIME 15821.1 LOAD: AVG 0.119166 MAX 0.166773 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 15821.1 LOAD: AVG 0.119166 MAX 0.166773 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 15821.1 LOAD: AVG 0.119166 MAX 0.166773 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 15821.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15821.1 PRESSURE: 6081000 -139.069 -73.2322 9.99777 -73.2323 23.5547 -77.5193 9.9971 -77.5192 -146.796 GPRESSURE: 6081000 -41.8372 -34.8648 -35.661 -49.6834 30.1707 -9.28599 -14.4401 -142.975 -161.138 PRESSAVG: 6081000 -10.0454 -2.73983 -12.068 -2.73985 -8.9065 21.4096 -12.0681 21.4097 -4.94745 GPRESSAVG: 6081000 -9.89161 -3.20554 -12.4157 -2.52732 -9.06325 21.6289 -11.8616 21.1108 -5.09603 TIMING: 6081000 CPU: 15819.4, 0.00261032/step Wall: 15819.4, 0.00261032/step, 2.84163 hours remaining, 212.835938 MB of memory in use. ENERGY: 6081000 539.7227 1784.0685 1716.3349 99.9740 -212336.1735 18119.4255 0.0000 0.0000 34526.3912 -155550.2567 299.4308 -190076.6479 -155449.4988 298.4715 -87.4368 -57.6015 561897.8676 -7.9664 -8.0170 PRESSURE: 6082000 -221.528 179.784 -141.679 179.783 -147.904 28.5289 -141.679 28.5274 141.423 GPRESSURE: 6082000 -175.268 115.649 -140.416 153.594 -131.599 138.897 -163.524 -54.5012 171.806 PRESSAVG: 6082000 7.14082 -5.64996 -36.9254 -5.64999 -0.872589 13.183 -36.9254 13.183 -3.32805 GPRESSAVG: 6082000 7.06879 -5.40708 -36.6261 -6.04032 -1.0803 13.2321 -36.6671 13.5834 -3.14251 TIMING: 6082000 CPU: 15822, 0.0025737/step Wall: 15822, 0.0025737/step, 2.80104 hours remaining, 212.835938 MB of memory in use. ENERGY: 6082000 615.7030 1812.9394 1736.7659 110.6925 -211976.6369 18170.9691 0.0000 0.0000 34601.9021 -154927.6649 300.0856 -189529.5670 -154845.6521 299.3855 -76.0030 -45.0205 564656.2175 0.9801 0.9487 PRESSURE: 6083000 -171.843 -80.3977 -15.8654 -80.397 97.015 -46.5091 -15.8654 -46.5105 117.313 GPRESSURE: 6083000 -125.246 -45.1999 0.19313 -64.8586 96.5658 -77.762 -35.9465 -102.285 158.321 PRESSAVG: 6083000 -6.86579 4.31527 0.346355 4.31524 16.0696 34.0135 0.346338 34.0136 -10.7364 GPRESSAVG: 6083000 -6.99582 4.57812 0.124913 4.22911 16.4257 33.3703 0.0242303 34.1742 -11.0205 TIMING: 6083000 CPU: 15824.5, 0.00256508/step Wall: 15824.5, 0.00256508/step, 2.79095 hours remaining, 212.835938 MB of memory in use. ENERGY: 6083000 570.5272 1806.2103 1739.6783 98.4293 -211889.8540 18088.6594 0.0000 0.0000 34424.5604 -155161.7891 298.5476 -189586.3495 -155069.2169 299.8070 14.1615 43.2135 561321.3459 -0.5109 -0.5302 PRESSURE: 6084000 143.363 40.3407 215.017 40.3391 215.934 -74.1194 215.018 -74.1167 174.457 GPRESSURE: 6084000 146.242 -68.936 230.536 144.836 280.133 2.94807 264.165 -140.617 206.735 PRESSAVG: 6084000 -16.146 -8.05919 29.0837 -8.05913 -15.745 -26.887 29.0836 -26.887 30.5912 GPRESSAVG: 6084000 -16.2467 -8.66687 28.8804 -7.48018 -15.5521 -26.2808 29.6572 -27.2084 30.8082 TIMING: 6084000 CPU: 15827.1, 0.00256298/step Wall: 15827.1, 0.00256298/step, 2.78796 hours remaining, 212.835938 MB of memory in use. ENERGY: 6084000 601.6629 1716.6880 1725.0210 109.9372 -212796.9289 18749.5736 0.0000 0.0000 34412.4775 -155481.5686 298.4429 -189894.0461 -155389.0992 299.4869 177.9181 211.0365 561764.6649 -0.4333 -0.3302 LDB: ============= START OF LOAD BALANCING ============== 15831.1 LDB: ============== END OF LOAD BALANCING =============== 15831.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15831.1 LDB: ============= START OF LOAD BALANCING ============== 15831.4 LDB: Largest compute 5840 load 0.024137 is 20.2% of average load 0.119284 LDB: Average compute 0.001334 is 1.1% of average load 0.119284 LDB: TIME 15831.4 LOAD: AVG 0.119284 MAX 0.162239 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.711 MB LDB: TIME 15831.4 LOAD: AVG 0.119284 MAX 0.162239 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: TIME 15831.4 LOAD: AVG 0.119284 MAX 0.162239 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15831.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15831.4 PRESSURE: 6085000 -136.859 -111.149 -87.6239 -111.151 -53.3997 41.4249 -87.623 41.4236 -192.442 GPRESSURE: 6085000 -174.465 -167.495 -27.9236 -28.2652 47.02 69.7197 -152.348 58.8476 -156.413 PRESSAVG: 6085000 -26.6815 12.8274 -21.8234 12.8274 -1.83076 11.5314 -21.8234 11.5313 17.9362 GPRESSAVG: 6085000 -26.4263 13.2217 -21.3729 12.0466 -1.83021 11.3475 -21.7379 11.7195 18.0789 TIMING: 6085000 CPU: 15829.7, 0.00257612/step Wall: 15829.7, 0.00257612/step, 2.80153 hours remaining, 211.871094 MB of memory in use. ENERGY: 6085000 613.2885 1783.4571 1734.1298 105.0649 -212356.6350 18287.0404 0.0000 0.0000 34602.8887 -155230.7657 300.0942 -189833.6544 -155139.4795 299.3190 -127.5669 -94.6194 563823.0326 -3.5253 -3.3926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6085000 WRITING VELOCITIES TO RESTART FILE AT STEP 6085000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6085000 WRITING COORDINATES TO RESTART FILE AT STEP 6085000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6086000 114.359 -15.7585 -38.8781 -15.7581 100.273 -35.1337 -38.8774 -35.1349 13.5622 GPRESSURE: 6086000 156.185 -31.6627 -41.8837 -13.8154 110.437 58.7347 -45.4541 -160.96 51.1932 PRESSAVG: 6086000 24.1692 28.4739 -11.2056 28.4739 -24.4122 -4.99656 -11.2056 -4.99659 4.35983 GPRESSAVG: 6086000 24.2648 28.3282 -11.1727 29.2176 -24.4788 -4.91313 -11.7857 -5.11154 4.31365 TIMING: 6086000 CPU: 15832.4, 0.00272338/step Wall: 15832.4, 0.00272338/step, 2.96092 hours remaining, 212.074219 MB of memory in use. ENERGY: 6086000 608.1505 1776.3654 1707.4508 102.5357 -212180.0266 18253.4731 0.0000 0.0000 34611.7391 -155120.3121 300.1710 -189732.0512 -155025.4288 299.4721 76.0648 105.9386 560180.2750 1.3723 1.3665 PRESSURE: 6087000 106.315 -28.609 -153.761 -28.6087 119.679 67.2234 -153.761 67.2248 127.58 GPRESSURE: 6087000 145.754 29.6544 -100.263 -27.9164 149.77 40.7115 -179.285 36.9626 155.29 PRESSAVG: 6087000 -2.35157 -4.64763 7.56062 -4.64765 2.97022 -3.3396 7.56065 -3.33956 -6.38318 GPRESSAVG: 6087000 -2.66654 -4.5874 7.58144 -5.0538 3.08515 -4.02389 7.76364 -2.84107 -6.51758 TIMING: 6087000 CPU: 15835, 0.00256104/step Wall: 15835, 0.00256104/step, 2.78371 hours remaining, 212.074219 MB of memory in use. ENERGY: 6087000 578.3573 1791.7418 1732.0726 114.0838 -212226.4927 18369.3126 0.0000 0.0000 34200.6367 -155440.2881 296.6057 -189640.9248 -155354.4843 299.3231 117.8579 150.2715 560424.1002 -1.9215 -2.0330 PRESSURE: 6088000 222.042 133.394 -21.5759 133.393 11.3475 131.3 -21.5758 131.298 97.86 GPRESSURE: 6088000 261.29 124.263 -105.998 101.833 12.8741 76.7943 83.7345 102.915 155.674 PRESSAVG: 6088000 17.8003 14.4489 -9.13195 14.4488 4.17654 21.7324 -9.13194 21.7323 -27.2345 GPRESSAVG: 6088000 17.6096 14.4168 -9.18665 14.372 4.1192 21.8757 -9.10095 21.3187 -27.0285 TIMING: 6088000 CPU: 15837.5, 0.00255883/step Wall: 15837.5, 0.00255883/step, 2.7806 hours remaining, 212.074219 MB of memory in use. ENERGY: 6088000 589.0161 1859.7374 1728.0346 96.5643 -212732.1249 18613.6136 0.0000 0.0000 34310.8544 -155534.3044 297.5615 -189845.1588 -155444.7069 298.4399 110.4163 143.2792 562158.8249 -1.7526 -1.7666 LDB: ============= START OF LOAD BALANCING ============== 15841.6 LDB: ============== END OF LOAD BALANCING =============== 15841.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15841.6 LDB: ============= START OF LOAD BALANCING ============== 15841.8 LDB: Largest compute 5840 load 0.024363 is 20.4% of average load 0.119197 LDB: Average compute 0.001336 is 1.1% of average load 0.119197 LDB: TIME 15841.8 LOAD: AVG 0.119197 MAX 0.163498 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 15841.8 LOAD: AVG 0.119197 MAX 0.163498 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: TIME 15841.8 LOAD: AVG 0.119197 MAX 0.163498 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15841.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15841.8 PRESSURE: 6089000 -142.3 116.394 24.9545 116.393 297.108 -116.884 24.955 -116.884 -51.3671 GPRESSURE: 6089000 -83.0126 91.9992 -48.3973 186.784 328.882 -113.408 108.387 -6.25113 -46.1905 PRESSAVG: 6089000 36.8463 8.90149 10.8354 8.90146 -51.1731 20.9399 10.8354 20.9399 14.157 GPRESSAVG: 6089000 36.9735 8.55826 10.8217 9.04081 -51.0532 20.7859 10.7929 21.3022 13.9807 TIMING: 6089000 CPU: 15840.1, 0.00257064/step Wall: 15840.1, 0.00257064/step, 2.79271 hours remaining, 210.273438 MB of memory in use. ENERGY: 6089000 586.3589 1794.4170 1722.0646 97.5235 -212475.0672 18394.1299 0.0000 0.0000 34437.6446 -155442.9288 298.6611 -189880.5733 -155345.6856 298.9797 34.4806 66.5597 562135.9264 -0.0566 -0.0330 PRESSURE: 6090000 -253.695 -30.4807 90.9745 -30.4815 -251.8 127.873 90.9731 127.872 -117.829 GPRESSURE: 6090000 -186.498 -14.5352 62.254 18.9363 -158.924 138.951 58.0536 118.124 -180.075 PRESSAVG: 6090000 16.5048 21.059 24.6263 21.059 5.89909 2.70526 24.6263 2.70529 -32.8921 GPRESSAVG: 6090000 16.4925 21.3329 24.6172 21.2696 5.95932 2.61841 24.5404 2.38058 -32.6965 TIMING: 6090000 CPU: 15842.7, 0.00255783/step Wall: 15842.7, 0.00255783/step, 2.77809 hours remaining, 210.273438 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: 6090000 623.3328 1756.7437 1751.1513 98.1443 -212563.2374 18162.7006 0.0000 0.0000 34612.0609 -155559.1039 300.1737 -190171.1647 -155470.1256 298.9469 -207.7747 -175.1657 561996.6186 -3.4961 -3.4149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6090000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6090000 WRITING COORDINATES TO RESTART FILE AT STEP 6090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6091000 -109.837 42.7941 37.0309 42.7944 -164.164 88.5878 37.0307 88.5874 -305.606 GPRESSURE: 6091000 -129.57 114.413 109.004 58.8131 -81.7336 58.8726 52.7126 183.983 -261.987 PRESSAVG: 6091000 5.92922 19.1595 10.6889 19.1595 23.4699 8.8788 10.6888 8.87875 -19.5982 GPRESSAVG: 6091000 6.14624 19.0631 11.1473 19.3974 23.6793 9.0474 10.9765 9.6191 -19.8671 TIMING: 6091000 CPU: 15845.6, 0.00293223/step Wall: 15845.6, 0.00293223/step, 3.18392 hours remaining, 210.402344 MB of memory in use. ENERGY: 6091000 587.6491 1781.2150 1731.4949 99.9155 -212288.4056 18020.3576 0.0000 0.0000 34662.3587 -155405.4148 300.6100 -190067.7735 -155302.8004 299.0613 -193.2026 -157.7637 563694.7472 3.2670 3.3195 PRESSURE: 6092000 103.521 -42.5048 -134.476 -42.5045 62.2566 -170.845 -134.476 -170.844 -92.8963 GPRESSURE: 6092000 159.589 -22.2093 -114.792 -7.35991 51.2253 -91.6242 -93.9103 -187.264 -33.0249 PRESSAVG: 6092000 7.33095 2.11168 -5.38142 2.11168 -32.9093 -1.55304 -5.3814 -1.55305 38.8946 GPRESSAVG: 6092000 7.25813 2.34135 -5.50875 1.81712 -33.1636 -1.5317 -5.22387 -2.09627 39.1508 TIMING: 6092000 CPU: 15848.2, 0.00256489/step Wall: 15848.2, 0.00256489/step, 2.78433 hours remaining, 210.402344 MB of memory in use. ENERGY: 6092000 585.6451 1732.3685 1758.8403 99.4138 -212536.3877 18378.1451 0.0000 0.0000 34449.5928 -155532.3820 298.7647 -189981.9748 -155436.0093 299.1752 24.2936 59.2632 561221.7590 4.4387 4.4151 LDB: ============= START OF LOAD BALANCING ============== 15852.2 LDB: ============== END OF LOAD BALANCING =============== 15852.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15852.2 LDB: ============= START OF LOAD BALANCING ============== 15852.4 LDB: Largest compute 5840 load 0.024093 is 20.2% of average load 0.119239 LDB: Average compute 0.001342 is 1.1% of average load 0.119239 LDB: TIME 15852.5 LOAD: AVG 0.119239 MAX 0.162585 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 15852.5 LOAD: AVG 0.119239 MAX 0.162585 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: TIME 15852.5 LOAD: AVG 0.119239 MAX 0.162585 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: ============== END OF LOAD BALANCING =============== 15852.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15852.5 PRESSURE: 6093000 182.531 4.09456 -151.348 4.09352 108.14 150.289 -151.348 150.289 141.199 GPRESSURE: 6093000 214.148 1.09543 -115.056 43.4449 167.517 142.92 -208.677 119.057 140.224 PRESSAVG: 6093000 40.362 -28.8558 -4.37667 -28.8558 -22.3018 9.99062 -4.37669 9.9906 -9.28986 GPRESSAVG: 6093000 40.3956 -29.0205 -4.23251 -28.2452 -22.4057 10.0956 -4.84325 10.3328 -9.28551 TIMING: 6093000 CPU: 15850.7, 0.00257382/step Wall: 15850.7, 0.00257382/step, 2.79331 hours remaining, 210.785156 MB of memory in use. ENERGY: 6093000 591.1329 1823.2386 1729.0415 109.0747 -212620.8889 18495.6213 0.0000 0.0000 34221.5359 -155651.2439 296.7869 -189872.7798 -155555.9167 298.8703 143.9565 173.9629 559031.7564 2.9234 2.9014 PRESSURE: 6094000 149.504 128.837 64.8588 128.837 85.1514 33.6479 64.8593 33.6487 199.075 GPRESSURE: 6094000 182.246 157.471 152.171 121.544 160.364 -60.1447 69.5655 44.4929 201.488 PRESSAVG: 6094000 -3.23785 2.26115 1.14132 2.26117 17.2505 -6.92891 1.14132 -6.92888 -15.0045 GPRESSAVG: 6094000 -3.26364 2.70537 1.24624 1.48288 17.1857 -6.82824 1.52716 -7.11565 -15.0769 TIMING: 6094000 CPU: 15853.3, 0.00256353/step Wall: 15853.3, 0.00256353/step, 2.78143 hours remaining, 210.785156 MB of memory in use. ENERGY: 6094000 594.6374 1746.1664 1739.1519 100.1960 -212864.2125 18703.2359 0.0000 0.0000 34444.7771 -155536.0479 298.7230 -189980.8249 -155439.7882 298.9081 144.5769 181.3660 561797.5680 -0.3306 -0.3849 PRESSURE: 6095000 -243.401 -161.453 68.0895 -161.453 -120.249 -126.181 68.0896 -126.181 24.4186 GPRESSURE: 6095000 -200.083 -127.666 -12.3934 -137.383 -125.491 -83.3022 59.562 -141.745 83.9209 PRESSAVG: 6095000 2.80641 12.2154 -2.39494 12.2154 9.8784 -13.1931 -2.39495 -13.1931 -10.2604 GPRESSAVG: 6095000 2.9572 12.3808 -2.40194 12.067 9.88816 -13.3746 -2.52175 -13.0449 -10.1873 TIMING: 6095000 CPU: 15855.9, 0.0025658/step Wall: 15855.9, 0.0025658/step, 2.78318 hours remaining, 210.785156 MB of memory in use. ENERGY: 6095000 597.9872 1797.5853 1749.8123 95.6407 -212603.1122 18073.5663 0.0000 0.0000 34562.4426 -155726.0778 299.7434 -190288.5204 -155639.9871 297.8827 -113.0770 -80.5511 559956.7046 0.8081 0.8860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6095000 WRITING COORDINATES TO DCD FILE MD.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 -169.356 97.6452 94.4748 97.6448 -289.997 -83.4672 94.4748 -83.4659 -158.172 GPRESSURE: 6096000 -148.327 76.5048 51.2944 122.139 -179.281 -98.4976 52.998 -40.8499 -176.168 PRESSAVG: 6096000 0.702061 -5.25025 -8.8919 -5.25025 14.5524 -13.6083 -8.89186 -13.6083 -17.3623 GPRESSAVG: 6096000 0.471418 -5.33749 -9.34821 -5.13293 14.8433 -13.7734 -8.44795 -13.7117 -17.3354 TIMING: 6096000 CPU: 15858.4, 0.00257918/step Wall: 15858.4, 0.00257918/step, 2.79698 hours remaining, 210.785156 MB of memory in use. ENERGY: 6096000 571.3588 1746.9721 1730.0388 92.4271 -212285.0766 17924.4688 0.0000 0.0000 34655.7915 -155564.0195 300.5530 -190219.8110 -155470.7322 298.5550 -205.8416 -167.9254 562196.4375 -0.7026 -0.6736 LDB: ============= START OF LOAD BALANCING ============== 15862.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15862.5 LDB: =============== DONE WITH MIGRATION ================ 15862.5 LDB: ============= START OF LOAD BALANCING ============== 15862.7 LDB: Largest compute 5840 load 0.024246 is 20.3% of average load 0.119226 LDB: Average compute 0.001340 is 1.1% of average load 0.119226 LDB: TIME 15862.7 LOAD: AVG 0.119226 MAX 0.164994 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 15862.7 LOAD: AVG 0.119226 MAX 0.164994 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.27 MB LDB: TIME 15862.7 LOAD: AVG 0.119226 MAX 0.164994 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15862.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15862.7 PRESSURE: 6097000 33.5718 73.3464 62.3832 73.347 -153.424 -22.7435 62.3842 -22.7424 -207.72 GPRESSURE: 6097000 47.1924 -2.60777 64.3475 140.466 -132.049 -5.79804 103.961 -76.1383 -148.075 PRESSAVG: 6097000 -0.85741 20.1152 0.56127 20.1152 -35.5486 -0.0648786 0.56126 -0.0648739 28.505 GPRESSAVG: 6097000 -0.997018 19.8453 0.476942 20.1793 -35.5286 -0.0058602 0.874063 -0.0175604 28.6694 TIMING: 6097000 CPU: 15861, 0.00258043/step Wall: 15861, 0.00258043/step, 2.79762 hours remaining, 212.632812 MB of memory in use. ENERGY: 6097000 629.5422 1791.5283 1736.9514 105.6681 -212439.7494 18389.0678 0.0000 0.0000 34430.6536 -155356.3380 298.6005 -189786.9916 -155257.8583 299.2113 -109.1905 -77.6438 564329.9641 -2.6337 -2.6187 PRESSURE: 6098000 188.978 91.4538 158.797 91.4546 7.16012 -8.56703 158.796 -8.5659 -27.4156 GPRESSURE: 6098000 250.353 112.597 89.3783 39.8386 53.1032 90.724 144.555 -83.2727 -32.534 PRESSAVG: 6098000 -12.0431 7.31461 -4.59124 7.31465 10.8722 -2.8838 -4.5912 -2.88377 4.31289 GPRESSAVG: 6098000 -11.8736 7.19475 -4.29802 6.84009 11.0378 -2.7725 -5.12513 -2.95948 4.06347 TIMING: 6098000 CPU: 15863.6, 0.00256403/step Wall: 15863.6, 0.00256403/step, 2.77912 hours remaining, 212.832031 MB of memory in use. ENERGY: 6098000 597.5913 1833.2468 1744.2539 97.9645 -212322.8728 18268.5395 0.0000 0.0000 34632.0401 -155149.2367 300.3470 -189781.2768 -155056.3928 299.5263 56.2409 90.3074 560916.8799 1.0473 1.0759 PRESSURE: 6099000 -323.151 28.8072 60.6153 28.8082 -2.46911 7.20749 60.6155 7.20634 -152.706 GPRESSURE: 6099000 -298.964 -13.0806 44.5016 49.5319 3.51443 49.1899 -4.30096 42.2586 -82.635 PRESSAVG: 6099000 33.5267 -19.2938 0.984441 -19.2938 12.4255 4.70755 0.984439 4.70756 -54.3488 GPRESSAVG: 6099000 33.5437 -19.308 0.85991 -18.8694 11.9852 4.80949 0.442641 4.7673 -54.0732 TIMING: 6099000 CPU: 15866.1, 0.00256397/step Wall: 15866.1, 0.00256397/step, 2.77834 hours remaining, 212.832031 MB of memory in use. ENERGY: 6099000 585.2361 1838.3334 1731.2712 95.4464 -212556.7492 18195.2456 0.0000 0.0000 34538.5755 -155572.6409 299.5364 -190111.2165 -155480.2465 299.0621 -159.4420 -126.0283 562443.8977 -2.7989 -2.8481 PRESSURE: 6100000 -143.953 43.2413 -59.3993 43.2421 -34.8955 131.858 -59.3988 131.857 -156.18 GPRESSURE: 6100000 -59.7045 3.7806 -77.1379 76.258 -47.6219 88.872 43.209 204.449 -139.514 PRESSAVG: 6100000 -22.6324 14.5906 -11.6168 14.5906 35.1121 14.797 -11.6168 14.7971 1.47861 GPRESSAVG: 6100000 -22.8375 14.3397 -11.6619 14.4141 35.3975 14.6837 -11.8666 14.9724 1.23455 TIMING: 6100000 CPU: 15868.7, 0.00256221/step Wall: 15868.7, 0.00256221/step, 2.77572 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: 6100000 582.8004 1714.0788 1722.1574 109.0524 -212435.3787 18179.4740 0.0000 0.0000 34573.3582 -155554.4575 299.8381 -190127.8157 -155455.1373 298.9639 -111.6760 -82.2802 562554.6053 4.6527 4.5982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6100000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 15872.8 LDB: ============== END OF LOAD BALANCING =============== 15872.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15872.8 LDB: ============= START OF LOAD BALANCING ============== 15873.1 LDB: Largest compute 5840 load 0.024215 is 20.3% of average load 0.119229 LDB: Average compute 0.001339 is 1.1% of average load 0.119229 LDB: TIME 15873.1 LOAD: AVG 0.119229 MAX 0.165892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.07 MB LDB: TIME 15873.1 LOAD: AVG 0.119229 MAX 0.165892 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 15873.1 LOAD: AVG 0.119229 MAX 0.165892 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: ============== END OF LOAD BALANCING =============== 15873.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15873.1 PRESSURE: 6101000 216.265 92.5164 -34.9783 92.5152 138.816 141.959 -34.9776 141.96 -218.325 GPRESSURE: 6101000 265.088 158.613 -70.4848 84.3717 178.266 147.305 12.2189 48.5356 -207.118 PRESSAVG: 6101000 -5.50039 -17.2074 6.52309 -17.2074 -7.26914 31.9635 6.52313 31.9635 15.588 GPRESSAVG: 6101000 -5.43321 -16.9001 6.53011 -17.0728 -7.61768 32.104 6.85506 31.7805 15.8955 TIMING: 6101000 CPU: 15871.4, 0.00266845/step Wall: 15871.4, 0.00266845/step, 2.89008 hours remaining, 212.183594 MB of memory in use. ENERGY: 6101000 591.4997 1794.5141 1749.2526 96.0420 -212412.2351 18340.3220 0.0000 0.0000 34491.3058 -155349.2989 299.1265 -189840.6047 -155261.1887 298.9574 45.5852 78.7454 561661.1945 0.9395 0.9482 PRESSURE: 6102000 -131.397 12.984 101.175 12.9844 6.32343 -37.7321 101.175 -37.7309 -101.512 GPRESSURE: 6102000 -64.8214 61.6892 131.667 43.5842 -9.13156 -33.251 124.743 34.5911 -46.2886 PRESSAVG: 6102000 -20.1184 4.0327 -14.8611 4.03272 6.73438 11.7808 -14.8612 11.7809 -9.33883 GPRESSAVG: 6102000 -20.1054 3.96462 -14.8696 4.1645 6.75142 11.7803 -14.782 12.0138 -9.62115 TIMING: 6102000 CPU: 15873.9, 0.00257212/step Wall: 15873.9, 0.00257212/step, 2.78503 hours remaining, 212.253906 MB of memory in use. ENERGY: 6102000 582.3639 1743.6541 1754.2807 108.7141 -211616.3946 17851.7597 0.0000 0.0000 34451.0966 -155124.5254 298.7778 -189575.6220 -155028.9422 299.7519 -75.5287 -40.0805 562487.8655 -7.5743 -7.6584 PRESSURE: 6103000 99.7069 80.1931 -40.2877 80.1933 -258.96 -35.4039 -40.288 -35.4045 89.0027 GPRESSURE: 6103000 140.421 116.776 -68.5556 12.239 -195.471 -37.4624 -38.8769 14.2138 78.1722 PRESSAVG: 6103000 16.9725 18.6873 5.934 18.6873 -14.027 -4.11196 5.93401 -4.11198 -11.4753 GPRESSAVG: 6103000 16.8262 18.8319 6.25097 18.6045 -13.8782 -3.64819 5.61943 -4.16754 -11.4667 TIMING: 6103000 CPU: 15876.5, 0.00256721/step Wall: 15876.5, 0.00256721/step, 2.77901 hours remaining, 212.253906 MB of memory in use. ENERGY: 6103000 579.9998 1752.6806 1756.4356 92.8500 -212468.9278 18178.5113 0.0000 0.0000 34769.6892 -155338.7612 301.5408 -190108.4504 -155240.9350 299.6628 -23.4167 7.7074 561611.7447 -2.8433 -2.8396 PRESSURE: 6104000 -220.158 43.7939 22.7372 43.7926 -136.729 10.033 22.7368 10.0332 2.88326 GPRESSURE: 6104000 -187.792 74.4963 75.8891 -2.43585 -77.1678 17.9362 32.019 32.2462 26.41 PRESSAVG: 6104000 -12.1723 12.9064 -29.7752 12.9064 10.5649 9.61902 -29.7752 9.61898 14.3431 GPRESSAVG: 6104000 -12.2068 12.4188 -30.2383 13.1014 10.4598 9.56106 -29.3814 9.64961 14.1764 TIMING: 6104000 CPU: 15879.1, 0.00255854/step Wall: 15879.1, 0.00255854/step, 2.76891 hours remaining, 212.253906 MB of memory in use. ENERGY: 6104000 627.8212 1762.5062 1754.9905 106.4380 -212052.9616 18042.2113 0.0000 0.0000 34540.5617 -155218.4328 299.5537 -189758.9945 -155117.8112 299.3708 -118.0015 -79.5166 560817.2184 4.2452 4.1431 LDB: ============= START OF LOAD BALANCING ============== 15883.1 LDB: ============== END OF LOAD BALANCING =============== 15883.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15883.1 LDB: ============= START OF LOAD BALANCING ============== 15883.4 LDB: Largest compute 5842 load 0.023439 is 19.6% of average load 0.119357 LDB: Average compute 0.001342 is 1.1% of average load 0.119357 LDB: TIME 15883.4 LOAD: AVG 0.119357 MAX 0.168174 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.902 MB LDB: TIME 15883.4 LOAD: AVG 0.119357 MAX 0.168174 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.926 MB LDB: TIME 15883.4 LOAD: AVG 0.119357 MAX 0.168174 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15883.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15883.4 PRESSURE: 6105000 -32.6367 79.5729 -37.481 79.5739 212.852 36.1016 -37.4814 36.1019 320.837 GPRESSURE: 6105000 -17.9031 112.396 29.3576 63.3789 241.371 -39.6198 40.4489 59.4646 400.273 PRESSAVG: 6105000 -13.7326 -7.86226 -21.3501 -7.86226 7.00011 0.054679 -21.3502 0.0546669 7.92847 GPRESSAVG: 6105000 -13.7404 -7.54352 -20.7643 -8.07326 7.09848 -0.277517 -22.0488 0.205017 8.15767 TIMING: 6105000 CPU: 15881.7, 0.00257887/step Wall: 15881.7, 0.00257887/step, 2.79019 hours remaining, 210.585938 MB of memory in use. ENERGY: 6105000 617.9587 1697.2049 1764.7666 99.1978 -213018.0008 18816.0527 0.0000 0.0000 34513.6850 -155509.1350 299.3206 -190022.8200 -155413.2401 299.4478 167.0173 207.9137 562674.9013 0.3987 0.5053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6105000 WRITING COORDINATES TO DCD FILE MD.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 104.703 133.228 173.533 133.229 47.7295 19.3513 173.533 19.3514 -113.149 GPRESSURE: 6106000 130.896 76.2381 201.145 91.2288 77.548 83.1337 108.9 -55.0565 -65.6783 PRESSAVG: 6106000 10.8741 -10.8047 -10.102 -10.8047 -2.65167 -34.9442 -10.102 -34.9442 -4.71099 GPRESSAVG: 6106000 10.7416 -10.8095 -10.6127 -10.9812 -2.67039 -34.7686 -9.77902 -35.2372 -4.41468 TIMING: 6106000 CPU: 15884.3, 0.00260625/step Wall: 15884.3, 0.00260625/step, 2.81909 hours remaining, 210.585938 MB of memory in use. ENERGY: 6106000 606.8416 1806.4870 1735.7105 97.5245 -212077.3729 18169.8935 0.0000 0.0000 34512.4428 -155148.4730 299.3098 -189660.9159 -155050.8542 299.0955 13.0943 47.5886 560962.8947 1.1705 1.2188 PRESSURE: 6107000 45.4012 57.5144 -27.4573 57.5154 21.2057 -6.08634 -27.4578 -6.08587 139.847 GPRESSURE: 6107000 88.0968 68.9693 -68.6895 51.0021 38.4291 -35.7555 -93.0237 -9.38669 177.129 PRESSAVG: 6107000 -7.73942 7.55999 -17.065 7.56003 -26.5876 -15.934 -17.065 -15.934 35.3807 GPRESSAVG: 6107000 -7.25422 7.35472 -16.654 8.12783 -26.6504 -16.4495 -17.3891 -15.5126 35.0585 TIMING: 6107000 CPU: 15886.8, 0.00257127/step Wall: 15886.8, 0.00257127/step, 2.78054 hours remaining, 210.585938 MB of memory in use. ENERGY: 6107000 615.1358 1788.6307 1745.6211 98.4344 -212419.7010 18223.9003 0.0000 0.0000 34636.5832 -155311.3955 300.3864 -189947.9787 -155225.0562 299.1863 68.8180 101.2183 561574.7470 0.3512 0.3846 PRESSURE: 6108000 63.8259 107.879 7.47614 107.879 -16.3693 149.838 7.47716 149.838 -179.86 GPRESSURE: 6108000 121.541 -37.5961 16.4611 186.589 43.9161 182.104 16.4981 110.423 -207.266 PRESSAVG: 6108000 5.29441 30.3033 4.64651 30.3033 -2.78274 15.0802 4.64648 15.0802 -19.0562 GPRESSAVG: 6108000 5.17833 30.4908 4.76331 30.2672 -2.66436 14.8592 4.64757 14.9206 -18.9042 TIMING: 6108000 CPU: 15889.4, 0.00256808/step Wall: 15889.4, 0.00256808/step, 2.77638 hours remaining, 210.585938 MB of memory in use. ENERGY: 6108000 586.5857 1819.9189 1723.4379 103.3823 -212024.2347 18134.2598 0.0000 0.0000 34513.3643 -155143.2857 299.3178 -189656.6501 -155051.6076 299.1023 -44.1344 -13.9365 561687.2472 -5.5148 -5.4634 LDB: ============= START OF LOAD BALANCING ============== 15893.4 LDB: ============== END OF LOAD BALANCING =============== 15893.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15893.4 LDB: ============= START OF LOAD BALANCING ============== 15893.7 LDB: Largest compute 5840 load 0.023541 is 19.7% of average load 0.119287 LDB: Average compute 0.001338 is 1.1% of average load 0.119287 LDB: TIME 15893.7 LOAD: AVG 0.119287 MAX 0.164671 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.098 MB LDB: TIME 15893.7 LOAD: AVG 0.119287 MAX 0.164671 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: TIME 15893.7 LOAD: AVG 0.119287 MAX 0.164671 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15893.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15893.7 PRESSURE: 6109000 25.4036 -9.20241 -56.583 -9.20181 -96.8178 -9.1991 -56.5823 -9.19745 70.1055 GPRESSURE: 6109000 49.0195 14.0929 -164.966 -5.08837 -86.3775 -111.483 -45.4906 25.3951 136.722 PRESSAVG: 6109000 24.6396 -7.77779 6.53915 -7.77782 -3.01644 25.1908 6.53917 25.1908 -10.4912 GPRESSAVG: 6109000 24.417 -7.51302 6.39018 -8.48126 -3.38498 25.685 6.97333 24.3819 -10.0965 TIMING: 6109000 CPU: 15892, 0.00257372/step Wall: 15892, 0.00257372/step, 2.78176 hours remaining, 213.734375 MB of memory in use. ENERGY: 6109000 608.8949 1817.2855 1727.4299 103.5153 -212153.2805 18205.3694 0.0000 0.0000 34248.9295 -155441.8560 297.0245 -189690.7855 -155348.3256 299.5099 -0.4362 33.1214 561351.4959 3.7107 3.6452 WRITING VELOCITIES TO RESTART FILE AT STEP 6110000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6110000 WRITING COORDINATES TO RESTART FILE AT STEP 6110000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6110000 38.1859 19.8012 -143.622 19.8004 137.851 -131.247 -143.623 -131.247 -149.384 GPRESSURE: 6110000 39.9763 3.33137 -98.958 37.8429 166.364 -86.8643 -125.377 -133.126 -73.4051 PRESSAVG: 6110000 -18.0946 0.922762 -14.0762 0.922758 11.1811 14.4997 -14.0761 14.4997 6.81614 GPRESSAVG: 6110000 -17.7371 0.677048 -14.2515 1.32515 11.2146 14.2788 -14.5387 14.8856 6.64212 TIMING: 6110000 CPU: 15894.6, 0.00258467/step Wall: 15894.6, 0.00258467/step, 2.79288 hours remaining, 213.929688 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: 6110000 650.0809 1797.7683 1714.5990 103.2077 -212269.9500 18335.8211 0.0000 0.0000 34752.0891 -154916.3839 301.3881 -189668.4730 -154817.8348 299.6045 8.8846 44.3116 561608.3921 -0.0325 0.0399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6110000 PRESSURE: 6111000 -76.408 35.293 -87.6962 35.2929 119.181 -138.44 -87.6959 -138.439 58.4141 GPRESSURE: 6111000 -60.2696 54.7866 -49.9571 58.2315 80.4917 -166.726 -2.59457 -72.2051 186.015 PRESSAVG: 6111000 6.79687 -8.87725 21.0577 -8.87725 12.0347 -16.7303 21.0577 -16.7303 -25.2044 GPRESSAVG: 6111000 6.55104 -8.49426 21.1667 -8.84197 11.9859 -16.6324 21.1476 -17.0184 -24.9527 TIMING: 6111000 CPU: 15897.1, 0.00256714/step Wall: 15897.1, 0.00256714/step, 2.77322 hours remaining, 213.929688 MB of memory in use. ENERGY: 6111000 651.1635 1854.5163 1697.3465 97.9925 -212140.1081 18406.5295 0.0000 0.0000 34466.2144 -154966.3455 298.9089 -189432.5599 -154879.5154 300.4992 33.7291 68.7457 561304.4068 -2.1243 -2.1386 PRESSURE: 6112000 57.2493 28.1834 89.4533 28.1844 83.9065 -50.6367 89.452 -50.6375 87.5478 GPRESSURE: 6112000 133.51 83.444 81.6552 13.9055 113.941 -16.0357 117.719 -0.0712426 87.9757 PRESSAVG: 6112000 12.8546 23.3536 13.9759 23.3536 7.70294 6.81006 13.9759 6.81007 -7.91811 GPRESSAVG: 6112000 12.5375 23.6388 13.8039 23.2304 7.50891 7.04256 13.7431 6.96715 -7.67041 TIMING: 6112000 CPU: 15899.7, 0.00256066/step Wall: 15899.7, 0.00256066/step, 2.76552 hours remaining, 213.929688 MB of memory in use. ENERGY: 6112000 630.3201 1841.8683 1709.7562 98.0738 -211899.7836 18169.3888 0.0000 0.0000 34586.6076 -154863.7687 299.9530 -189450.3763 -154776.3175 300.6864 76.2345 111.8089 561486.4658 4.2131 4.1253 LDB: ============= START OF LOAD BALANCING ============== 15903.7 LDB: ============== END OF LOAD BALANCING =============== 15903.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15903.7 LDB: ============= START OF LOAD BALANCING ============== 15904 LDB: Largest compute 5842 load 0.022079 is 18.5% of average load 0.119208 LDB: Average compute 0.001337 is 1.1% of average load 0.119208 LDB: TIME 15904 LOAD: AVG 0.119208 MAX 0.165897 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.391 MB LDB: TIME 15904 LOAD: AVG 0.119208 MAX 0.165897 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.391 MB LDB: TIME 15904 LOAD: AVG 0.119208 MAX 0.165897 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.391 MB LDB: ============== END OF LOAD BALANCING =============== 15904 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15904 PRESSURE: 6113000 -308.146 -93.1297 -13.5262 -93.1301 -26.1394 -109.964 -13.5265 -109.966 -23.9396 GPRESSURE: 6113000 -269.248 -96.7839 -43.4692 -58.227 12.7691 -98.1523 71.6456 -120.355 5.57307 PRESSAVG: 6113000 15.5508 -33.2519 -11.3585 -33.2519 -14.853 12.2916 -11.3585 12.2916 7.72947 GPRESSAVG: 6113000 16.1746 -33.2378 -11.1181 -33.059 -14.9221 11.9836 -11.0285 12.3187 7.51868 TIMING: 6113000 CPU: 15902.3, 0.00257693/step Wall: 15902.3, 0.00257693/step, 2.78237 hours remaining, 210.777344 MB of memory in use. ENERGY: 6113000 601.0270 1795.7213 1714.0440 103.7945 -211797.7701 18095.3576 0.0000 0.0000 34547.0385 -154940.7871 299.6098 -189487.8256 -154849.1783 300.1779 -119.4084 -83.6354 563197.9737 2.8091 2.9237 PRESSURE: 6114000 -91.692 -4.59227 67.7936 -4.59208 48.4202 118.066 67.7931 118.067 -159.641 GPRESSURE: 6114000 -51.0131 14.9601 -23.0509 -3.34754 36.6591 142.17 85.1278 114.243 -83.5422 PRESSAVG: 6114000 -37.206 -10.6274 1.694 -10.6274 26.0584 19.2764 1.69402 19.2763 29.3787 GPRESSAVG: 6114000 -37.3519 -11.2431 1.55635 -10.4322 26.2399 19.435 1.8973 19.328 29.3405 TIMING: 6114000 CPU: 15904.8, 0.0025609/step Wall: 15904.8, 0.0025609/step, 2.76435 hours remaining, 210.777344 MB of memory in use. ENERGY: 6114000 602.5946 1815.4300 1710.3063 105.8913 -212754.3594 18530.7424 0.0000 0.0000 34419.8422 -155569.5526 298.5067 -189989.3948 -155471.7716 299.3834 -67.6376 -32.6321 562543.4104 6.0770 6.0762 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6115000 WRITING COORDINATES TO RESTART FILE AT STEP 6115000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6115000 -16.1234 -79.0506 44.2343 -79.0515 -12.2532 82.5918 44.2327 82.5923 -17.8486 GPRESSURE: 6115000 26.3596 11.3186 22.2803 -144.513 -16.945 62.8124 66.8699 72.8644 45.9021 PRESSAVG: 6115000 19.3569 -24.9488 -27.9085 -24.9488 7.66173 33.6367 -27.9085 33.6367 -20.5695 GPRESSAVG: 6115000 19.4032 -25.2211 -28.0474 -24.8081 7.81266 33.8721 -27.6413 33.7693 -20.612 TIMING: 6115000 CPU: 15907.4, 0.00260929/step Wall: 15907.4, 0.00260929/step, 2.81586 hours remaining, 210.777344 MB of memory in use. ENERGY: 6115000 603.8884 1760.0759 1710.1673 111.4076 -212288.5451 18166.5167 0.0000 0.0000 34720.7202 -155215.7690 301.1161 -189936.4892 -155109.3018 299.2876 -15.4084 18.4389 561120.4127 2.1497 2.2013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6115000 WRITING VELOCITIES TO RESTART FILE AT STEP 6115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6116000 -193.064 -19.3392 197.854 -19.3389 -56.687 -3.90527 197.854 -3.90356 -11.3248 GPRESSURE: 6116000 -202.548 -42.6313 262.105 -74.7698 -14.1992 24.4269 114.738 38.5752 38.8778 PRESSAVG: 6116000 -5.44493 -4.97128 10.931 -4.97128 8.65401 10.6114 10.931 10.6114 -4.70684 GPRESSAVG: 6116000 -5.71891 -4.73869 11.2934 -4.95682 8.49148 10.4714 10.1775 10.2207 -4.47531 TIMING: 6116000 CPU: 15910, 0.00257513/step Wall: 15910, 0.00257513/step, 2.77828 hours remaining, 210.777344 MB of memory in use. ENERGY: 6116000 605.4184 1760.2013 1738.7891 101.4884 -211901.9859 17987.3417 0.0000 0.0000 34469.5492 -155239.1979 298.9378 -189708.7471 -155150.8860 299.9677 -87.0252 -59.2899 561711.4298 -0.4993 -0.5676 LDB: ============= START OF LOAD BALANCING ============== 15914 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15914 LDB: =============== DONE WITH MIGRATION ================ 15914 LDB: ============= START OF LOAD BALANCING ============== 15914.3 LDB: Largest compute 5842 load 0.023287 is 19.5% of average load 0.119278 LDB: Average compute 0.001337 is 1.1% of average load 0.119278 LDB: TIME 15914.3 LOAD: AVG 0.119278 MAX 0.166713 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.551 MB LDB: TIME 15914.3 LOAD: AVG 0.119278 MAX 0.166713 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.75 MB LDB: TIME 15914.3 LOAD: AVG 0.119278 MAX 0.166713 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15914.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15914.3 PRESSURE: 6117000 -23.331 -0.727392 37.3065 -0.728489 -8.82483 15.6889 37.3073 15.6881 64.2656 GPRESSURE: 6117000 -38.4541 8.76832 -42.6225 -20.8878 -1.52436 -1.46957 -20.1199 -43.915 175.131 PRESSAVG: 6117000 -11.0654 -20.925 16.0318 -20.9249 -8.46769 -24.2573 16.0318 -24.2572 37.2168 GPRESSAVG: 6117000 -10.9889 -20.5325 15.4551 -21.0036 -8.67126 -23.5448 17.0002 -24.6441 37.1166 TIMING: 6117000 CPU: 15912.6, 0.00258545/step Wall: 15912.6, 0.00258545/step, 2.7887 hours remaining, 212.328125 MB of memory in use. ENERGY: 6117000 609.1258 1749.1551 1727.0858 98.2256 -212529.2551 18501.6219 0.0000 0.0000 34678.3576 -155165.6834 300.7487 -189844.0411 -155074.3231 299.4862 10.7032 45.0510 562290.6722 5.8946 5.8188 PRESSURE: 6118000 286.287 80.8587 117.258 80.8581 291.423 -4.40908 117.258 -4.4083 33.9325 GPRESSURE: 6118000 354.85 78.0719 147.076 71.3532 233.368 5.72446 80.2235 72.3205 120.027 PRESSAVG: 6118000 3.44987 -21.1809 -9.34235 -21.181 13.1729 -11.9713 -9.34233 -11.9713 -20.4895 GPRESSAVG: 6118000 3.42596 -21.2858 -8.65286 -21.0515 13.2838 -12.1237 -9.6083 -11.6317 -20.7225 TIMING: 6118000 CPU: 15915.2, 0.00256972/step Wall: 15915.2, 0.00256972/step, 2.77102 hours remaining, 212.328125 MB of memory in use. ENERGY: 6118000 603.3297 1796.7384 1753.2717 99.6713 -212439.8597 18477.9920 0.0000 0.0000 34630.6990 -155078.1576 300.3354 -189708.8566 -154983.3906 300.2115 203.8806 236.0817 562732.3862 -1.2889 -1.3376 PRESSURE: 6119000 32.4525 -58.9771 -104.687 -58.9769 -99.4865 -15.9819 -104.687 -15.9813 38.6681 GPRESSURE: 6119000 34.0717 -53.3196 -93.9486 -42.6116 -26.2715 -27.9682 -168.042 -31.0901 65.8711 PRESSAVG: 6119000 -22.5897 15.6666 9.95575 15.6666 -21.9359 -20.0782 9.95573 -20.0782 40.611 GPRESSAVG: 6119000 -22.7749 15.8536 9.59435 15.8653 -21.8835 -20.4287 9.6284 -19.7515 40.8634 TIMING: 6119000 CPU: 15917.7, 0.00256835/step Wall: 15917.7, 0.00256835/step, 2.76882 hours remaining, 212.328125 MB of memory in use. ENERGY: 6119000 601.1931 1823.8427 1725.2864 102.2257 -212041.6589 18156.5752 0.0000 0.0000 34414.7867 -155217.7492 298.4629 -189632.5358 -155125.8006 299.5605 -9.4553 24.5571 561361.0997 -1.3048 -1.2650 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 6120000 -71.5989 71.0596 -119.937 71.0595 -52.9298 -155.108 -119.937 -155.106 -26.6606 GPRESSURE: 6120000 -59.7308 -11.0787 -136.716 157.233 -8.2449 -127.593 -118.385 -152.179 21.8972 PRESSAVG: 6120000 29.3111 -23.9007 -2.68971 -23.9007 1.98583 -20.0854 -2.68971 -20.0854 -18.2479 GPRESSAVG: 6120000 29.5195 -23.7951 -2.53917 -23.8817 2.02997 -20.1261 -2.33408 -20.6118 -18.3313 TIMING: 6120000 CPU: 15920.3, 0.00260691/step Wall: 15920.3, 0.00260691/step, 2.80967 hours remaining, 212.328125 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: 6120000 641.3911 1765.3043 1697.8805 102.3122 -212233.3686 18159.7984 0.0000 0.0000 34455.1130 -155411.5691 298.8126 -189866.6821 -155322.0105 299.5981 -50.3964 -15.3595 562264.3353 4.3497 4.4061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6120000 LDB: ============= START OF LOAD BALANCING ============== 15924.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15924.4 LDB: =============== DONE WITH MIGRATION ================ 15924.4 LDB: ============= START OF LOAD BALANCING ============== 15924.6 LDB: Largest compute 5842 load 0.022215 is 18.6% of average load 0.119248 LDB: Average compute 0.001333 is 1.1% of average load 0.119248 LDB: TIME 15924.6 LOAD: AVG 0.119248 MAX 0.168131 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 15924.6 LOAD: AVG 0.119248 MAX 0.168131 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 15924.6 LOAD: AVG 0.119248 MAX 0.168131 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15924.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15924.6 PRESSURE: 6121000 127.95 -9.11711 106.543 -9.11829 23.0118 -28.6619 106.542 -28.6612 182.958 GPRESSURE: 6121000 185.205 14.0069 114.264 52.8535 90.3113 -17.4289 97.4531 -8.68459 158.997 PRESSAVG: 6121000 31.5435 -6.17959 -6.99065 -6.17959 -19.8362 -15.0436 -6.99062 -15.0435 -2.09573 GPRESSAVG: 6121000 31.5465 -6.69583 -6.91253 -5.97335 -20.0093 -14.881 -6.9028 -14.4665 -1.9698 TIMING: 6121000 CPU: 15922.9, 0.0025878/step Wall: 15922.9, 0.0025878/step, 2.78836 hours remaining, 211.042969 MB of memory in use. ENERGY: 6121000 557.5371 1782.6127 1741.8681 109.2868 -212383.8447 18337.4578 0.0000 0.0000 34506.4299 -155348.6522 299.2577 -189855.0821 -155259.7673 299.7244 111.3065 144.8376 562167.1353 3.2039 3.1892 PRESSURE: 6122000 -35.4069 -123.881 44.1966 -123.881 -134.264 -156.251 44.1965 -156.253 -38.4171 GPRESSURE: 6122000 14.5693 -47.674 69.7768 -86.2853 -152.483 -146.256 -13.46 -187.958 42.2791 PRESSAVG: 6122000 3.32121 -3.62803 -0.712672 -3.62798 2.82992 -18.4342 -0.712622 -18.4342 -2.26281 GPRESSAVG: 6122000 3.22515 -3.56669 -0.590055 -3.20309 3.08653 -18.3203 -0.745929 -18.6491 -2.38574 TIMING: 6122000 CPU: 15925.5, 0.00256691/step Wall: 15925.5, 0.00256691/step, 2.76514 hours remaining, 211.042969 MB of memory in use. ENERGY: 6122000 590.5463 1802.0317 1726.3128 101.8441 -212429.0514 18201.7467 0.0000 0.0000 34557.4251 -155449.1447 299.6999 -190006.5698 -155362.1874 299.4230 -69.3626 -31.8783 560681.3426 1.2961 1.3087 PRESSURE: 6123000 -138.363 -35.9582 -98.2726 -35.9574 -193.865 -110.684 -98.272 -110.685 -189.952 GPRESSURE: 6123000 -100.742 -50.8424 -148.056 7.6299 -203.377 -148.378 -98.9467 -50.8327 -122.359 PRESSAVG: 6123000 -34.8819 -11.2068 -5.14737 -11.2067 41.2453 4.51475 -5.14735 4.51473 -10.6744 GPRESSAVG: 6123000 -34.6831 -11.1151 -5.3389 -11.5858 40.9921 4.73441 -5.17033 4.10093 -10.8818 TIMING: 6123000 CPU: 15928.1, 0.00256739/step Wall: 15928.1, 0.00256739/step, 2.76493 hours remaining, 211.042969 MB of memory in use. ENERGY: 6123000 587.4777 1783.5936 1730.2237 90.1735 -212038.1422 17994.8180 0.0000 0.0000 34526.9962 -155324.8595 299.4360 -189851.8557 -155222.9222 298.8834 -174.0596 -142.1592 563237.2326 -1.4370 -1.5242 PRESSURE: 6124000 -18.3839 -109.321 177.361 -109.321 261.888 44.4551 177.362 44.4557 132.988 GPRESSURE: 6124000 63.8248 -105.136 200.378 -84.2858 278.697 67.4754 100.112 110.385 134.451 PRESSAVG: 6124000 40.4559 10.4382 -38.1487 10.4382 0.318325 9.38634 -38.1487 9.38635 -43.6333 GPRESSAVG: 6124000 40.0786 10.4395 -37.7538 9.93061 0.303974 8.57139 -38.0096 10.2812 -43.0249 TIMING: 6124000 CPU: 15930.6, 0.00256411/step Wall: 15930.6, 0.00256411/step, 2.76069 hours remaining, 211.042969 MB of memory in use. ENERGY: 6124000 558.2050 1821.1247 1720.1906 126.3964 -212214.8131 18405.8652 0.0000 0.0000 34394.0105 -155189.0208 298.2827 -189583.0313 -155098.1158 299.9735 125.4975 158.9909 560918.1650 -0.9530 -0.8808 LDB: ============= START OF LOAD BALANCING ============== 15934.7 LDB: ============== END OF LOAD BALANCING =============== 15934.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15934.7 LDB: ============= START OF LOAD BALANCING ============== 15934.9 LDB: Largest compute 5842 load 0.023680 is 19.9% of average load 0.119266 LDB: Average compute 0.001334 is 1.1% of average load 0.119266 LDB: TIME 15934.9 LOAD: AVG 0.119266 MAX 0.168094 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.098 MB LDB: TIME 15934.9 LOAD: AVG 0.119266 MAX 0.168094 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: TIME 15934.9 LOAD: AVG 0.119266 MAX 0.168094 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: ============== END OF LOAD BALANCING =============== 15934.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15934.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6125000 WRITING COORDINATES TO RESTART FILE AT STEP 6125000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6125000 -145.019 60.6208 111.469 60.6217 -140.052 -40.9633 111.468 -40.9624 -90.8467 GPRESSURE: 6125000 -81.5 57.567 154.651 34.4684 -96.0117 -31.8352 94.3981 -66.5293 -95.2952 PRESSAVG: 6125000 -40.0443 -9.94521 -4.76222 -9.94523 6.79165 20.6139 -4.76223 20.6139 45.6515 GPRESSAVG: 6125000 -40.0282 -10.3279 -5.37914 -9.6532 6.56417 20.8673 -4.59414 20.2431 45.6586 TIMING: 6125000 CPU: 15933.4, 0.00276921/step Wall: 15933.4, 0.00276921/step, 2.98075 hours remaining, 211.355469 MB of memory in use. ENERGY: 6125000 623.8175 1796.4668 1709.5629 103.1450 -212085.7580 17970.3001 0.0000 0.0000 34309.1788 -155573.2868 297.5470 -189882.4656 -155477.9001 299.0030 -125.3061 -90.9356 561385.0237 4.1330 4.0648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6125000 WRITING VELOCITIES TO RESTART FILE AT STEP 6125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6126000 -172.085 -52.5193 223.256 -52.5189 -65.3703 -69.6349 223.257 -69.6341 -181.371 GPRESSURE: 6126000 -131.248 -45.9865 213.499 -44.1579 -24.6617 -117.84 141.058 -55.4352 -157.094 PRESSAVG: 6126000 -31.7323 -1.07327 9.669 -1.0733 38.4459 7.60056 9.66907 7.60054 -4.23903 GPRESSAVG: 6126000 -31.594 -1.25838 9.39905 -0.66043 38.785 8.24405 9.75346 7.67786 -4.70673 TIMING: 6126000 CPU: 15936, 0.00260919/step Wall: 15936, 0.00260919/step, 2.80778 hours remaining, 211.355469 MB of memory in use. ENERGY: 6126000 627.0582 1831.8306 1729.8635 101.2330 -212182.8325 17927.0550 0.0000 0.0000 34472.9568 -155492.8356 298.9674 -189965.7924 -155402.2094 298.4882 -139.6087 -104.3344 561917.9995 0.8249 0.8281 PRESSURE: 6127000 -120.979 -94.1607 65.5977 -94.1615 39.7699 21.1029 65.5976 21.103 -2.71788 GPRESSURE: 6127000 -54.4269 -170.869 157.196 -63.6483 88.8345 95.8851 80.5796 -14.7503 -24.705 PRESSAVG: 6127000 14.7361 -13.2305 14.0271 -13.2304 16.7993 11.1163 14.0271 11.1163 -18.0972 GPRESSAVG: 6127000 14.6267 -13.5062 14.2702 -13.5011 16.4263 10.6444 13.7408 10.8918 -17.9021 TIMING: 6127000 CPU: 15938.6, 0.0025676/step Wall: 15938.6, 0.0025676/step, 2.76231 hours remaining, 211.355469 MB of memory in use. ENERGY: 6127000 616.7573 1728.1620 1732.3675 99.5448 -212370.5922 18199.6700 0.0000 0.0000 34353.2767 -155640.8140 297.9294 -189994.0907 -155551.4015 298.7636 -27.9756 3.2342 560706.9187 4.4794 4.3836 PRESSURE: 6128000 -113.298 -22.5614 89.3856 -22.5602 -128.609 -146.905 89.3861 -146.905 160.844 GPRESSURE: 6128000 -57.8391 -112.956 108.291 21.4364 -73.9583 -137.042 104.318 -186.35 146.702 PRESSAVG: 6128000 -31.6107 -21.1388 17.5607 -21.1389 27.5639 5.37062 17.5607 5.3706 9.83741 GPRESSAVG: 6128000 -31.5782 -20.8822 17.4906 -21.6516 27.6906 5.93157 17.8561 5.40105 9.54989 TIMING: 6128000 CPU: 15941.1, 0.00256799/step Wall: 15941.1, 0.00256799/step, 2.76201 hours remaining, 211.355469 MB of memory in use. ENERGY: 6128000 642.4218 1742.5847 1723.5119 103.3738 -212926.5083 18584.6505 0.0000 0.0000 34240.7369 -155889.2286 296.9534 -190129.9655 -155800.9512 297.9991 -27.0213 4.9681 561516.0616 1.9302 1.8874 LDB: ============= START OF LOAD BALANCING ============== 15945.2 LDB: ============== END OF LOAD BALANCING =============== 15945.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15945.2 LDB: ============= START OF LOAD BALANCING ============== 15945.4 LDB: Largest compute 5840 load 0.023395 is 19.6% of average load 0.119282 LDB: Average compute 0.001337 is 1.1% of average load 0.119282 LDB: TIME 15945.4 LOAD: AVG 0.119282 MAX 0.165775 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.16 MB LDB: TIME 15945.4 LOAD: AVG 0.119282 MAX 0.165775 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.363 MB LDB: TIME 15945.4 LOAD: AVG 0.119282 MAX 0.165775 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15945.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15945.4 PRESSURE: 6129000 249.139 98.7742 -69.5865 98.7749 236.342 3.72923 -69.5863 3.73162 -28.8772 GPRESSURE: 6129000 245.961 123.293 -120.342 100.338 254.65 -15.725 -6.95034 23.113 57.9748 PRESSAVG: 6129000 17.906 -14.1619 33.4721 -14.1619 -37.6361 17.4637 33.4721 17.4637 37.3801 GPRESSAVG: 6129000 17.8224 -14.4067 33.4645 -13.6324 -37.7326 17.3184 33.0466 17.3072 37.4344 TIMING: 6129000 CPU: 15943.7, 0.00258291/step Wall: 15943.7, 0.00258291/step, 2.77735 hours remaining, 211.160156 MB of memory in use. ENERGY: 6129000 591.2640 1780.5728 1728.9736 90.1207 -212745.9673 18532.0481 0.0000 0.0000 34545.9562 -155477.0319 299.6004 -190022.9881 -155374.8977 297.7296 152.2012 186.1951 561169.5615 5.8833 5.8414 PRESSURE: 6130000 79.2769 -10.1117 11.127 -10.1116 -84.1619 -33.8244 11.1282 -33.8255 -267.337 GPRESSURE: 6130000 97.3355 -45.144 -65.7312 23.5658 -66.106 -86.2233 80.0408 -19.807 -205.922 PRESSAVG: 6130000 -25.2242 -43.3948 -14.4129 -43.3948 10.4076 17.3867 -14.4129 17.3867 11.887 GPRESSAVG: 6130000 -25.1634 -43.5229 -14.4994 -43.4891 10.6217 17.295 -14.4815 17.1774 11.8481 TIMING: 6130000 CPU: 15946.3, 0.00256628/step Wall: 15946.3, 0.00256628/step, 2.75875 hours remaining, 211.160156 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: 6130000 625.2471 1798.3284 1731.4876 99.7995 -212496.2971 18150.8010 0.0000 0.0000 34559.8620 -155530.7715 299.7210 -190090.6335 -155440.9656 299.0868 -90.7408 -58.2309 559390.5225 -0.9765 -0.8979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6130000 WRITING COORDINATES TO DCD FILE MD.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 -135.61 -60.0525 -124.35 -60.0522 -62.8252 31.3299 -124.349 31.3292 -329.77 GPRESSURE: 6131000 -68.0605 -121.906 -187.213 115.626 -38.9682 12.1077 -89.6778 63.3166 -323.556 PRESSAVG: 6131000 -30.5518 -6.65984 -6.6553 -6.65979 40.2285 -16.3617 -6.6553 -16.3617 -1.43964 GPRESSAVG: 6131000 -30.6065 -6.17587 -6.72665 -7.008 40.2136 -16.6473 -6.19067 -16.1464 -1.39811 TIMING: 6131000 CPU: 15948.9, 0.00261353/step Wall: 15948.9, 0.00261353/step, 2.80881 hours remaining, 211.160156 MB of memory in use. ENERGY: 6131000 621.9082 1816.6566 1703.6576 87.7133 -211739.4589 17922.6634 0.0000 0.0000 34413.3333 -155173.5266 298.4503 -189586.8599 -155088.3993 299.4056 -176.0684 -143.5284 562890.5059 2.7457 2.7363 PRESSURE: 6132000 -166.465 -114.796 -62.7445 -114.797 -96.471 49.2035 -62.7437 49.2049 -225.078 GPRESSURE: 6132000 -156.425 -87.9011 -25.0688 -120.971 -42.0109 72.0347 -110.708 26.721 -186.332 PRESSAVG: 6132000 20.0086 -37.8578 -28.5076 -37.8578 25.1832 -4.76168 -28.5076 -4.76162 -36.8106 GPRESSAVG: 6132000 20.0375 -37.5085 -28.7805 -37.7849 25.3016 -4.58551 -28.7982 -4.6299 -36.6471 TIMING: 6132000 CPU: 15951.5, 0.00255439/step Wall: 15951.5, 0.00255439/step, 2.74455 hours remaining, 211.160156 MB of memory in use. ENERGY: 6132000 594.8016 1776.4194 1735.2870 103.0670 -211652.1146 17926.5042 0.0000 0.0000 34571.0584 -154944.9769 299.8181 -189516.0353 -154848.3588 300.0862 -162.6714 -128.2559 562660.7873 2.7937 2.8973 LDB: ============= START OF LOAD BALANCING ============== 15955.5 LDB: ============== END OF LOAD BALANCING =============== 15955.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15955.5 LDB: ============= START OF LOAD BALANCING ============== 15955.7 LDB: Largest compute 5842 load 0.023872 is 20.0% of average load 0.119303 LDB: Average compute 0.001338 is 1.1% of average load 0.119303 LDB: TIME 15955.8 LOAD: AVG 0.119303 MAX 0.16569 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 15955.8 LOAD: AVG 0.119303 MAX 0.16569 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 15955.8 LOAD: AVG 0.119303 MAX 0.16569 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15955.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15955.8 PRESSURE: 6133000 -140.833 204.468 29.9915 204.469 -223.947 75.1379 29.9912 75.1373 28.7958 GPRESSURE: 6133000 -85.7186 257.798 16.902 169.869 -221.624 210.529 -35.4191 37.4599 68.563 PRESSAVG: 6133000 -18.2912 16.1687 -55.3557 16.1687 7.54492 2.34214 -55.3557 2.3421 6.96361 GPRESSAVG: 6133000 -18.3528 15.7528 -55.0332 16.0313 7.58502 2.17657 -55.3087 2.31677 7.09151 TIMING: 6133000 CPU: 15954, 0.00257773/step Wall: 15954, 0.00257773/step, 2.76892 hours remaining, 210.585938 MB of memory in use. ENERGY: 6133000 588.1370 1767.3572 1736.5577 107.7081 -211465.0268 17857.9078 0.0000 0.0000 34742.3240 -154665.0350 301.3035 -189407.3591 -154568.4883 300.7470 -111.9949 -79.5931 562049.5266 -1.2609 -1.2254 PRESSURE: 6134000 -105.9 104.839 -57.292 104.84 -179.3 24.3891 -57.2916 24.3905 -2.58388 GPRESSURE: 6134000 -84.6282 43.1763 -29.9821 161.077 -170.1 82.0004 -27.5993 -47.6456 69.0161 PRESSAVG: 6134000 -0.476748 -19.1857 -7.75311 -19.1857 30.4653 12.2161 -7.75311 12.216 -4.01961 GPRESSAVG: 6134000 -0.65522 -19.0445 -7.67393 -18.9664 30.6763 12.6156 -7.77145 11.9523 -4.10968 TIMING: 6134000 CPU: 15956.6, 0.00255822/step Wall: 15956.6, 0.00255822/step, 2.74724 hours remaining, 210.585938 MB of memory in use. ENERGY: 6134000 588.0918 1790.1760 1730.2545 98.5816 -211716.0868 17971.6186 0.0000 0.0000 34459.6409 -155077.7234 298.8519 -189537.3643 -154975.2160 300.8659 -95.9281 -61.9040 562871.1548 8.6563 8.6371 PRESSURE: 6135000 -109.279 -163.063 131.705 -163.063 -143.113 -84.469 131.705 -84.4685 206.306 GPRESSURE: 6135000 -38.4948 -158.061 117.489 -184.418 -126.382 -42.6245 54.1921 -97.0697 204.32 PRESSAVG: 6135000 -19.1676 -0.174169 -13.6777 -0.174164 19.5598 22.4904 -13.6778 22.4905 -3.13685 GPRESSAVG: 6135000 -18.9131 -0.286084 -14.1469 -0.00711034 19.5575 22.259 -13.9339 22.1256 -3.20067 TIMING: 6135000 CPU: 15959.2, 0.00256601/step Wall: 15959.2, 0.00256601/step, 2.75489 hours remaining, 210.585938 MB of memory in use. ENERGY: 6135000 567.8162 1793.1846 1728.7727 92.8267 -211758.2828 17924.6159 0.0000 0.0000 34624.3120 -155026.7548 300.2800 -189651.0667 -154936.9404 300.4883 -15.3618 13.1475 562391.2695 -0.9149 -0.8521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6135000 WRITING COORDINATES TO DCD FILE MD.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 -5.39991 103.252 -147.625 103.252 -60.6519 -2.81181 -147.626 -2.81201 -246.039 GPRESSURE: 6136000 40.2317 70.9599 -127.286 111.563 -62.4619 1.00327 -171.116 19.086 -191.046 PRESSAVG: 6136000 -13.1516 -13.6957 -31.5009 -13.6957 19.8493 6.47123 -31.5008 6.47124 9.07413 GPRESSAVG: 6136000 -13.127 -13.7333 -31.2279 -13.8295 20.0376 6.22112 -31.425 7.14449 9.01644 TIMING: 6136000 CPU: 15961.8, 0.00259946/step Wall: 15961.8, 0.00259946/step, 2.79009 hours remaining, 210.585938 MB of memory in use. ENERGY: 6136000 621.6335 1776.0577 1722.5227 102.8245 -212059.0502 18062.6135 0.0000 0.0000 34557.7796 -155215.6188 299.7030 -189773.3984 -155125.1625 299.5322 -104.0302 -71.0920 562619.8050 5.2573 5.3090 LDB: ============= START OF LOAD BALANCING ============== 15965.8 LDB: ============== END OF LOAD BALANCING =============== 15965.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15965.8 LDB: ============= START OF LOAD BALANCING ============== 15966.1 LDB: Largest compute 5840 load 0.023372 is 19.6% of average load 0.119259 LDB: Average compute 0.001333 is 1.1% of average load 0.119259 LDB: TIME 15966.1 LOAD: AVG 0.119259 MAX 0.169526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 15966.1 LOAD: AVG 0.119259 MAX 0.169526 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.793 MB LDB: TIME 15966.1 LOAD: AVG 0.119259 MAX 0.169526 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.793 MB LDB: ============== END OF LOAD BALANCING =============== 15966.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15966.1 PRESSURE: 6137000 207.438 0.359726 -107.21 0.36028 175.152 53.3348 -107.211 53.3347 -180.092 GPRESSURE: 6137000 213.064 -27.8418 -92.5503 29.0319 191.664 -43.747 -171.714 73.592 -100.609 PRESSAVG: 6137000 9.0487 26.7809 -1.21058 26.7809 -13.1253 -41.9753 -1.21061 -41.9753 -0.583617 GPRESSAVG: 6137000 9.39625 26.6908 -1.12848 27.149 -13.3789 -41.6083 -1.00856 -42.5331 -0.47402 TIMING: 6137000 CPU: 15964.3, 0.00258897/step Wall: 15964.3, 0.00258898/step, 2.77811 hours remaining, 210.847656 MB of memory in use. ENERGY: 6137000 616.8329 1842.5223 1724.8863 108.3884 -212410.1752 18327.9967 0.0000 0.0000 34489.2566 -155300.2919 299.1087 -189789.5485 -155210.0723 299.1415 67.4994 101.3732 562199.8132 -1.5534 -1.4856 PRESSURE: 6138000 -22.0125 59.1834 121.295 59.1841 54.7503 -167.35 121.296 -167.349 29.8833 GPRESSURE: 6138000 -14.2664 66.7292 137.738 44.1464 65.4174 -146.616 77.9134 -97.7026 112.593 PRESSAVG: 6138000 7.51424 -4.97494 11.1825 -4.97491 12.4548 -3.59299 11.1826 -3.59301 -14.091 GPRESSAVG: 6138000 7.53847 -4.41547 10.9415 -5.77572 12.3128 -3.90094 11.3302 -3.07175 -13.9938 TIMING: 6138000 CPU: 15966.9, 0.00257441/step Wall: 15966.9, 0.00257441/step, 2.76177 hours remaining, 210.847656 MB of memory in use. ENERGY: 6138000 596.7454 1815.7735 1702.8114 105.2765 -212861.9343 18512.8892 0.0000 0.0000 34326.2590 -155802.1793 297.6951 -190128.4383 -155702.4157 298.6068 20.8737 54.5812 560158.8341 1.9594 1.9525 PRESSURE: 6139000 -128.092 -93.7654 -47.7044 -93.7647 -253.632 124.301 -47.7054 124.301 -335.565 GPRESSURE: 6139000 -46.0888 -134.052 25.0184 -34.8917 -192.981 94.125 -137.758 98.6419 -357.89 PRESSAVG: 6139000 6.04278 -21.0205 -8.39962 -21.0206 -7.66632 -15.1406 -8.39959 -15.1406 -1.22197 GPRESSAVG: 6139000 6.08408 -21.2172 -8.02503 -20.8891 -7.57318 -14.6055 -8.85639 -15.8877 -1.40585 TIMING: 6139000 CPU: 15969.5, 0.00256708/step Wall: 15969.5, 0.00256708/step, 2.75319 hours remaining, 210.847656 MB of memory in use. ENERGY: 6139000 601.6363 1848.7401 1722.9158 102.0627 -212570.8028 18186.3537 0.0000 0.0000 34572.9525 -155536.1418 299.8346 -190109.0942 -155447.8978 298.5954 -239.0964 -198.9866 562545.0546 -0.9485 -0.9650 PRESSURE: 6140000 -197.637 -125.712 -138.801 -125.712 -32.4246 -17.7442 -138.802 -17.7442 -56.6505 GPRESSURE: 6140000 -190.839 -107.806 -165.239 -134.622 -9.40476 6.32476 -150.367 78.4505 14.5968 PRESSAVG: 6140000 -3.24582 -0.556781 -15.9818 -0.556809 13.3547 -30.3575 -15.9818 -30.3575 1.84872 GPRESSAVG: 6140000 -3.27464 -0.908013 -16.079 -0.292952 12.9679 -30.4721 -16.2101 -29.4965 2.20727 TIMING: 6140000 CPU: 15972, 0.00255917/step Wall: 15972, 0.00255917/step, 2.74399 hours remaining, 210.847656 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: 6140000 608.9054 1870.7741 1744.2386 96.1324 -211963.6355 17957.0501 0.0000 0.0000 34519.1182 -155167.4167 299.3677 -189686.5350 -155075.1187 298.6030 -95.5708 -61.8823 560927.0301 3.9859 3.9668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6140000 WRITING COORDINATES TO DCD FILE MD.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 ============== 15976.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15976.1 LDB: =============== DONE WITH MIGRATION ================ 15976.1 LDB: ============= START OF LOAD BALANCING ============== 15976.4 LDB: Largest compute 5840 load 0.023247 is 19.5% of average load 0.119296 LDB: Average compute 0.001333 is 1.1% of average load 0.119296 LDB: TIME 15976.4 LOAD: AVG 0.119296 MAX 0.163501 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 15976.4 LOAD: AVG 0.119296 MAX 0.163501 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 15976.4 LOAD: AVG 0.119296 MAX 0.163501 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15976.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15976.4 PRESSURE: 6141000 51.2215 184.756 -177.846 184.756 -135.842 -41.5175 -177.846 -41.5197 203.719 GPRESSURE: 6141000 41.3123 159.452 -154.763 203.174 -72.3969 -17.0822 -276.367 -36.9865 243.857 PRESSAVG: 6141000 -4.92774 -2.65337 35.9872 -2.65338 -12.6838 -2.95111 35.9872 -2.95113 33.2415 GPRESSAVG: 6141000 -4.96035 -2.26994 35.8125 -2.68621 -12.2028 -2.56892 36.2859 -3.47686 32.9212 TIMING: 6141000 CPU: 15974.6, 0.00258448/step Wall: 15974.6, 0.00258448/step, 2.77041 hours remaining, 213.097656 MB of memory in use. ENERGY: 6141000 590.0598 1777.2825 1726.7063 97.3694 -212534.6414 18310.0057 0.0000 0.0000 34571.7256 -155461.4921 299.8239 -190033.2177 -155369.8776 299.6027 39.6994 70.9242 561696.5040 5.2100 5.2527 PRESSURE: 6142000 54.6957 -171.892 -17.3071 -171.893 213.946 -73.57 -17.3069 -73.5699 13.7323 GPRESSURE: 6142000 44.6912 -198.226 -7.74794 -82.2555 286.984 -74.3982 -47.408 -64.3289 25.5643 PRESSAVG: 6142000 -15.15 20.2892 25.7508 20.2892 1.11939 31.3693 25.7508 31.3693 9.82757 GPRESSAVG: 6142000 -15.5175 20.5137 26.1927 20.1544 1.15838 31.228 25.6615 31.2493 10.1355 TIMING: 6142000 CPU: 15977.2, 0.00256102/step Wall: 15977.2, 0.00256102/step, 2.74456 hours remaining, 213.296875 MB of memory in use. ENERGY: 6142000 590.1317 1783.5160 1734.2783 96.2870 -212659.6252 18424.6717 0.0000 0.0000 34582.6215 -155448.1190 299.9184 -190030.7405 -155352.0425 298.6842 94.1245 119.0800 560766.3754 -1.4010 -1.4079 PRESSURE: 6143000 170.079 -58.3595 28.6142 -58.3598 -158.784 -138.295 28.6136 -138.294 163.032 GPRESSURE: 6143000 234.974 -66.2609 3.36524 -53.4228 -161.343 -140.487 127.748 -95.0656 208.271 PRESSAVG: 6143000 -9.40714 -11.0626 -32.5232 -11.0626 -28.5026 -28.9347 -32.5232 -28.9348 23.0661 GPRESSAVG: 6143000 -9.13177 -11.3029 -32.8442 -10.7866 -28.9507 -29.285 -32.2114 -28.9066 22.9943 TIMING: 6143000 CPU: 15979.7, 0.00255699/step Wall: 15979.7, 0.00255699/step, 2.73953 hours remaining, 213.296875 MB of memory in use. ENERGY: 6143000 626.0542 1766.9829 1738.0910 100.1530 -212671.8150 18385.4881 0.0000 0.0000 34376.4855 -155678.5603 298.1307 -190055.0458 -155576.5243 298.6989 58.1090 93.9675 561021.3521 -4.9479 -5.0294 PRESSURE: 6144000 -3.05879 70.8825 -70.434 70.8824 -211.457 -82.2165 -70.4337 -82.2175 -79.3907 GPRESSURE: 6144000 70.0312 42.746 -40.3797 3.80022 -177.931 -135.146 -84.2383 -134.221 -91.1113 PRESSAVG: 6144000 -28.9273 -0.860852 11.4624 -0.860873 -2.24833 -6.23202 11.4624 -6.23203 28.5824 GPRESSAVG: 6144000 -28.9793 -1.30192 11.0953 -1.21419 -2.27945 -5.97403 11.3834 -6.1471 28.4584 TIMING: 6144000 CPU: 15982.3, 0.00255371/step Wall: 15982.3, 0.00255371/step, 2.73531 hours remaining, 213.296875 MB of memory in use. ENERGY: 6144000 557.2500 1780.8893 1741.5266 95.3654 -211909.5339 17954.7720 0.0000 0.0000 34416.5492 -155363.1814 298.4782 -189779.7306 -155273.9604 298.7646 -97.9687 -66.3370 562367.3120 -0.8644 -0.9334 LDB: ============= START OF LOAD BALANCING ============== 15986.3 LDB: ============== END OF LOAD BALANCING =============== 15986.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15986.3 LDB: ============= START OF LOAD BALANCING ============== 15986.6 LDB: Largest compute 5840 load 0.023726 is 19.9% of average load 0.119236 LDB: Average compute 0.001335 is 1.1% of average load 0.119236 LDB: TIME 15986.6 LOAD: AVG 0.119236 MAX 0.166559 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.613 MB LDB: TIME 15986.6 LOAD: AVG 0.119236 MAX 0.166559 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.684 MB LDB: TIME 15986.6 LOAD: AVG 0.119236 MAX 0.166559 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15986.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15986.6 PRESSURE: 6145000 -449.001 -54.8854 -58.3997 -54.8847 -198.836 34.1876 -58.4006 34.1866 -219.359 GPRESSURE: 6145000 -344.514 9.38696 -10.5421 -67.0564 -154.561 118.656 -61.2928 30.314 -260.642 PRESSAVG: 6145000 13.7622 4.14083 -3.49403 4.14086 22.9432 -2.57532 -3.49402 -2.57532 -7.41235 GPRESSAVG: 6145000 14.0816 4.82498 -3.36772 4.29931 22.9347 -2.6391 -3.87589 -2.42368 -7.63546 TIMING: 6145000 CPU: 15984.9, 0.00257949/step Wall: 15984.9, 0.00257949/step, 2.76221 hours remaining, 212.183594 MB of memory in use. ENERGY: 6145000 624.8882 1763.8335 1728.0922 95.9752 -212005.0012 17837.4940 0.0000 0.0000 34612.4733 -155342.2448 300.1773 -189954.7181 -155248.1057 299.0342 -289.0654 -253.2390 561603.5569 9.7644 9.7936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6145000 WRITING COORDINATES TO DCD FILE MD.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 298.201 97.4468 7.66228 97.4474 12.3408 63.501 7.66076 63.5025 204.529 GPRESSURE: 6146000 328.404 103.391 16.6262 96.3303 94.9028 61.7705 39.0926 79.6442 182.459 PRESSAVG: 6146000 15.6646 -7.19979 -8.72132 -7.19979 -18.4565 -5.19428 -8.7213 -5.1943 7.96501 GPRESSAVG: 6146000 15.2751 -6.95722 -8.74237 -7.48957 -18.1208 -4.70413 -8.82208 -5.561 7.87453 TIMING: 6146000 CPU: 15987.5, 0.00264873/step Wall: 15987.5, 0.00264873/step, 2.83561 hours remaining, 212.386719 MB of memory in use. ENERGY: 6146000 622.0136 1793.4991 1714.3400 91.4088 -212815.2862 18635.4608 0.0000 0.0000 34595.1227 -155363.4414 300.0268 -189958.5641 -155272.4877 299.6843 171.6903 201.9222 563296.7667 1.7244 1.6763 PRESSURE: 6147000 162.164 59.0178 -125.305 59.0179 -234.954 168.369 -125.304 168.369 -84.8232 GPRESSURE: 6147000 235.035 52.0942 -21.9948 13.9515 -245.996 159.792 -93.8487 115.569 -50.2121 PRESSAVG: 6147000 5.22141 22.9256 5.83589 22.9256 -26.7208 -23.4149 5.83586 -23.4149 24.8782 GPRESSAVG: 6147000 5.42634 22.5908 5.87824 22.8874 -26.9975 -23.7325 5.88279 -22.991 24.7847 TIMING: 6147000 CPU: 15990.1, 0.00255912/step Wall: 15990.1, 0.00255912/step, 2.73897 hours remaining, 212.386719 MB of memory in use. ENERGY: 6147000 602.5881 1788.1399 1724.8747 106.3652 -212270.6160 18383.8736 0.0000 0.0000 34550.8870 -155113.8875 299.6432 -189664.7745 -155014.8021 299.4534 -52.5379 -20.3911 562183.8088 1.1263 1.0712 PRESSURE: 6148000 -159.366 40.0284 -5.87293 40.029 -32.1856 -36.7699 -5.87203 -36.7705 -216.78 GPRESSURE: 6148000 -118.884 -13.4031 7.64161 96.9536 -21.0742 -13.2129 -33.5946 -88.4032 -172.443 PRESSAVG: 6148000 -16.0227 24.7048 -6.49031 24.7048 3.43799 20.2196 -6.49032 20.2197 17.7652 GPRESSAVG: 6148000 -16.2162 24.9896 -6.69887 24.8419 3.5223 19.9965 -6.21785 20.314 17.6159 TIMING: 6148000 CPU: 15992.7, 0.00257102/step Wall: 15992.7, 0.00257102/step, 2.75099 hours remaining, 212.386719 MB of memory in use. ENERGY: 6148000 607.2136 1799.9567 1712.2958 87.8360 -212323.4785 18279.5116 0.0000 0.0000 34446.1921 -155390.4725 298.7352 -189836.6647 -155297.1900 299.7330 -136.1108 -104.1337 563072.6166 1.7268 1.6407 LDB: ============= START OF LOAD BALANCING ============== 15996.7 LDB: ============== END OF LOAD BALANCING =============== 15996.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15996.7 LDB: ============= START OF LOAD BALANCING ============== 15997 LDB: Largest compute 5840 load 0.024080 is 20.2% of average load 0.119230 LDB: Average compute 0.001339 is 1.1% of average load 0.119230 LDB: TIME 15997 LOAD: AVG 0.11923 MAX 0.169073 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.477 MB LDB: TIME 15997 LOAD: AVG 0.11923 MAX 0.169073 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.477 MB LDB: TIME 15997 LOAD: AVG 0.11923 MAX 0.169073 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.477 MB LDB: ============== END OF LOAD BALANCING =============== 15997 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15997 PRESSURE: 6149000 157.308 110.241 -9.29749 110.241 -79.6698 122.219 -9.29812 122.219 27.6598 GPRESSURE: 6149000 216.163 106.828 29.2741 103.87 -104.931 250.496 -7.04972 50.5095 90.4471 PRESSAVG: 6149000 -19.1894 1.64227 -41.2873 1.64226 13.1589 -16.6517 -41.2874 -16.6516 -6.45197 GPRESSAVG: 6149000 -19.1426 1.54117 -41.3504 2.14335 13.0628 -16.146 -41.3444 -17.288 -6.19662 TIMING: 6149000 CPU: 15995.2, 0.00258752/step Wall: 15995.2, 0.00258752/step, 2.76792 hours remaining, 212.066406 MB of memory in use. ENERGY: 6149000 543.4459 1768.8705 1721.6915 85.9453 -212397.4987 18245.1321 0.0000 0.0000 34644.4500 -155387.9635 300.4546 -190032.4135 -155291.2517 298.9417 35.0994 67.2266 561859.1062 -4.1608 -4.0921 PRESSURE: 6150000 149.084 -20.0219 81.8153 -20.0221 -31.2506 169.505 81.8155 169.505 -93.8526 GPRESSURE: 6150000 158.168 -70.5857 80.6473 76.5701 35.609 164.975 96.8702 222.08 -58.9968 PRESSAVG: 6150000 6.359 17.4133 16.5772 17.4133 6.48889 -1.17175 16.5772 -1.17172 -6.84469 GPRESSAVG: 6150000 6.20676 17.5849 16.6027 17.2739 6.73051 -1.00932 16.7357 -0.86451 -6.96126 TIMING: 6150000 CPU: 15997.8, 0.00257143/step Wall: 15997.8, 0.00257143/step, 2.75 hours remaining, 212.066406 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: 6150000 631.1998 1767.7928 1705.8119 102.7660 -212137.8729 18300.1562 0.0000 0.0000 34735.4786 -154894.6675 301.2441 -189630.1461 -154799.7588 300.0321 7.9936 44.9268 562510.1317 2.0011 1.9920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6150000 WRITING COORDINATES TO DCD FILE MD.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 -99.232 173.684 -0.231017 173.683 -125.629 51.3593 -0.230834 51.3588 -205.7 GPRESSURE: 6151000 -24.1865 162.028 -56.7036 14.6078 -125.428 17.2318 12.0759 59.907 -186.847 PRESSAVG: 6151000 -15.6333 17.2259 21.3286 17.2259 0.475157 1.34361 21.3286 1.3436 25.5427 GPRESSAVG: 6151000 -15.6909 17.0306 21.4016 17.1814 0.237728 1.13604 21.1033 1.51919 25.612 TIMING: 6151000 CPU: 16000.4, 0.00259726/step Wall: 16000.4, 0.00259726/step, 2.7769 hours remaining, 212.066406 MB of memory in use. ENERGY: 6151000 617.4367 1781.8806 1745.6008 110.5182 -212190.8591 18165.6802 0.0000 0.0000 34496.5598 -155273.1828 299.1721 -189769.7426 -155180.0558 299.6274 -143.5204 -112.1538 562808.8473 3.4615 3.3863 PRESSURE: 6152000 -91.5143 -97.7999 188.444 -97.8005 -129.627 -48.8692 188.444 -48.8679 28.5523 GPRESSURE: 6152000 -77.3198 -84.773 202.944 -67.1376 -74.702 -63.823 205.24 -41.9793 71.5878 PRESSAVG: 6152000 5.56796 8.30001 25.92 8.3 3.71116 5.01384 25.92 5.01386 6.9456 GPRESSAVG: 6152000 5.83056 8.45417 25.8131 8.22993 3.47153 5.15374 25.9879 4.82071 6.9146 TIMING: 6152000 CPU: 16003, 0.00256288/step Wall: 16003, 0.00256288/step, 2.73943 hours remaining, 212.066406 MB of memory in use. ENERGY: 6152000 604.5401 1770.9299 1718.9883 91.8109 -212064.9780 18185.6379 0.0000 0.0000 34558.9282 -155134.1428 299.7129 -189693.0710 -155040.1942 300.0103 -64.1962 -26.8114 562957.2492 5.4082 5.4056 LDB: ============= START OF LOAD BALANCING ============== 16007 LDB: ============== END OF LOAD BALANCING =============== 16007 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16007 LDB: ============= START OF LOAD BALANCING ============== 16007.3 LDB: Largest compute 5842 load 0.024285 is 20.4% of average load 0.119118 LDB: Average compute 0.001335 is 1.1% of average load 0.119118 LDB: TIME 16007.3 LOAD: AVG 0.119118 MAX 0.168181 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.613 MB LDB: TIME 16007.3 LOAD: AVG 0.119118 MAX 0.168181 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.684 MB LDB: TIME 16007.3 LOAD: AVG 0.119118 MAX 0.168181 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.684 MB LDB: ============== END OF LOAD BALANCING =============== 16007.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16007.3 PRESSURE: 6153000 122.318 28.1145 183.108 28.1144 -66.0715 -6.3229 183.107 -6.32279 -106.573 GPRESSURE: 6153000 105.754 11.1913 150.795 83.6481 -12.2988 17.2762 155.627 -0.662955 -46.8258 PRESSAVG: 6153000 -23.7049 25.4926 1.82854 25.4926 25.6511 9.06483 1.82857 9.06483 9.33571 GPRESSAVG: 6153000 -23.5406 25.9018 1.71808 25.2999 25.8306 8.74175 1.75482 9.65599 9.16226 TIMING: 6153000 CPU: 16005.6, 0.00258404/step Wall: 16005.6, 0.00258404/step, 2.76133 hours remaining, 212.066406 MB of memory in use. ENERGY: 6153000 581.0079 1768.9919 1695.8618 102.2419 -212550.1093 18288.9629 0.0000 0.0000 34636.5026 -155476.5402 300.3857 -190113.0428 -155383.0637 299.2719 -16.7756 15.5432 562655.5951 3.7606 3.8174 PRESSURE: 6154000 -63.5808 87.6619 -27.1164 87.6627 70.6033 142.728 -27.1151 142.727 88.2988 GPRESSURE: 6154000 40.0943 102.366 -24.0651 102.945 50.5262 56.8883 1.69987 162.975 98.0727 PRESSAVG: 6154000 -23.3421 15.6299 -19.0561 15.6299 37.3945 10.7087 -19.0562 10.7087 -7.51099 GPRESSAVG: 6154000 -23.2976 14.9772 -19.2562 15.8238 37.2265 10.7176 -19.1434 10.3978 -7.4664 TIMING: 6154000 CPU: 16008.1, 0.00256745/step Wall: 16008.1, 0.00256745/step, 2.74289 hours remaining, 212.066406 MB of memory in use. ENERGY: 6154000 602.4962 1779.8842 1723.5110 86.2394 -212178.4487 18243.3234 0.0000 0.0000 34365.2555 -155377.7390 298.0333 -189742.9945 -155286.0168 299.2371 31.7738 62.8977 561561.9182 2.1805 2.1542 WRITING COORDINATES TO DCD FILE MD.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: 6155000 148.987 21.3534 -27.5792 21.3528 -133.033 40.544 -27.5795 40.5442 -113.858 GPRESSURE: 6155000 184.685 33.6659 -26.808 -5.43434 -53.6799 83.6506 -20.7286 34.6587 -118.476 PRESSAVG: 6155000 10.6749 -4.36577 3.56582 -4.36575 21.6125 3.42373 3.56581 3.42373 -29.8039 GPRESSAVG: 6155000 10.4921 -4.58864 3.54754 -4.51045 21.921 3.4426 3.82723 3.42211 -29.9322 TIMING: 6155000 CPU: 16010.9, 0.00280415/step Wall: 16010.9, 0.00280415/step, 2.99498 hours remaining, 212.066406 MB of memory in use. ENERGY: 6155000 644.8849 1755.2646 1764.2543 102.8871 -212706.7858 18448.2173 0.0000 0.0000 34718.8252 -155272.4523 301.0997 -189991.2776 -155175.4641 298.5654 -32.6346 4.1764 562598.2651 0.8278 0.8269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6155000 PRESSURE: 6156000 -294.577 25.4849 75.1117 25.485 188.878 41.9591 75.1114 41.9575 -222.651 GPRESSURE: 6156000 -293.613 3.30193 90.0461 99.7593 222.803 41.15 84.5731 -37.6514 -154.956 PRESSAVG: 6156000 28.714 6.92626 -11.6083 6.92627 8.15149 -11.8201 -11.6084 -11.8201 -23.9302 GPRESSAVG: 6156000 28.5277 7.50135 -11.5176 7.12143 7.95051 -11.2887 -11.7142 -12.4298 -23.6144 TIMING: 6156000 CPU: 16013.5, 0.00257299/step Wall: 16013.5, 0.00257299/step, 2.74738 hours remaining, 212.066406 MB of memory in use. ENERGY: 6156000 600.2680 1732.8406 1734.3024 104.3540 -212284.1559 18176.3832 0.0000 0.0000 34402.2268 -155533.7810 298.3540 -189936.0078 -155440.8037 299.1803 -109.4499 -75.2554 562483.4799 4.3118 4.2879 LDB: ============= START OF LOAD BALANCING ============== 16017.5 LDB: ============== END OF LOAD BALANCING =============== 16017.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16017.5 LDB: ============= START OF LOAD BALANCING ============== 16017.8 LDB: Largest compute 5842 load 0.025289 is 21.2% of average load 0.119166 LDB: Average compute 0.001345 is 1.1% of average load 0.119166 LDB: TIME 16017.8 LOAD: AVG 0.119166 MAX 0.167872 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.895 MB LDB: TIME 16017.8 LOAD: AVG 0.119166 MAX 0.167872 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.043 MB LDB: TIME 16017.8 LOAD: AVG 0.119166 MAX 0.167872 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.043 MB LDB: ============== END OF LOAD BALANCING =============== 16017.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16017.8 PRESSURE: 6157000 -188.927 0.197473 -66.2063 0.197327 -224.784 40.6096 -66.206 40.6092 -78.8744 GPRESSURE: 6157000 -153.405 -9.54901 -51.2581 7.08311 -172.237 92.8593 -69.0272 46.8291 -62.5436 PRESSAVG: 6157000 1.71955 -15.0361 17.0852 -15.0361 25.7646 22.7469 17.0852 22.7469 -1.90546 GPRESSAVG: 6157000 1.76617 -15.2571 17.3456 -15.2134 26.0318 22.542 16.6373 22.7975 -2.14365 TIMING: 6157000 CPU: 16016.1, 0.00258571/step Wall: 16016.1, 0.00258571/step, 2.76025 hours remaining, 211.214844 MB of memory in use. ENERGY: 6157000 632.6384 1834.8270 1729.7466 108.8686 -211755.3830 17878.6766 0.0000 0.0000 34332.1442 -155238.4815 297.7462 -189570.6258 -155145.8480 298.8009 -164.1955 -129.3953 561981.8537 8.5262 8.5514 PRESSURE: 6158000 -117.51 -28.4671 139.704 -28.4663 -14.432 -35.9257 139.703 -35.9247 -199.164 GPRESSURE: 6158000 -120.12 -50.64 200.012 -7.03392 -10.947 11.7418 96.2938 1.89669 -82.7221 PRESSAVG: 6158000 30.9288 10.5289 4.46678 10.5289 -46.0446 28.6812 4.46675 28.6812 17.6697 GPRESSAVG: 6158000 30.9894 10.487 4.26962 10.2961 -46.217 28.3216 5.02097 29.2103 17.9567 TIMING: 6158000 CPU: 16018.7, 0.00257651/step Wall: 16018.7, 0.00257651/step, 2.74971 hours remaining, 211.417969 MB of memory in use. ENERGY: 6158000 605.3423 1727.7278 1724.2037 102.0798 -212296.5895 17990.6320 0.0000 0.0000 34545.2331 -155601.3707 299.5942 -190146.6039 -155504.1491 298.8501 -110.3687 -71.2632 562222.3500 0.8513 0.9097 PRESSURE: 6159000 -174.096 -41.614 6.83533 -41.6143 194.906 -116.131 6.83537 -116.131 -72.5689 GPRESSURE: 6159000 -130.791 -90.7873 28.6179 -3.25786 197.314 -117.883 3.61308 -109.975 -19.9775 PRESSAVG: 6159000 -19.405 -7.68813 16.2696 -7.68814 16.7641 8.98262 16.2696 8.98269 20.9117 GPRESSAVG: 6159000 -19.4475 -7.89197 16.1571 -7.58517 16.6721 9.71 16.2575 8.76595 20.9024 TIMING: 6159000 CPU: 16021.2, 0.0025718/step Wall: 16021.2, 0.0025718/step, 2.74397 hours remaining, 211.417969 MB of memory in use. ENERGY: 6159000 582.0404 1794.3514 1726.7062 94.7913 -212053.7769 18086.0713 0.0000 0.0000 34399.2331 -155370.5833 298.3280 -189769.8164 -155274.9134 298.8295 -17.2530 15.5154 561439.3167 6.0903 6.0423 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 6160000 -184.241 12.691 74.1592 12.6898 -94.1927 131.25 74.1597 131.247 -57.0694 GPRESSURE: 6160000 -166.489 14.2687 46.1003 27.8535 -45.1581 168.249 78.6477 82.4768 -22.875 PRESSAVG: 6160000 5.18737 27.5054 5.85075 27.5054 -30.3189 -22.2812 5.85075 -22.2812 15.2262 GPRESSAVG: 6160000 5.18183 27.5749 6.00082 27.4327 -30.1933 -22.2893 5.10691 -21.9892 15.1793 TIMING: 6160000 CPU: 16023.9, 0.00263598/step Wall: 16023.9, 0.00263598/step, 2.81171 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: 6160000 585.5788 1731.2847 1745.6449 89.3114 -212355.4220 18071.0612 0.0000 0.0000 34472.9608 -155659.5801 298.9674 -190132.5410 -155568.9738 299.3052 -111.8345 -78.1740 560172.7555 -3.3018 -3.2774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6160000 LDB: ============= START OF LOAD BALANCING ============== 16027.9 LDB: ============== END OF LOAD BALANCING =============== 16027.9 LDB: =============== DONE WITH MIGRATION ================ 16027.9 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16028.2 LDB: Largest compute 5842 load 0.024224 is 20.3% of average load 0.119216 LDB: Average compute 0.001338 is 1.1% of average load 0.119216 LDB: TIME 16028.2 LOAD: AVG 0.119216 MAX 0.16825 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.414 MB LDB: TIME 16028.2 LOAD: AVG 0.119216 MAX 0.16825 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 16028.2 LOAD: AVG 0.119216 MAX 0.16825 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: ============== END OF LOAD BALANCING =============== 16028.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16028.2 PRESSURE: 6161000 -227.536 65.3836 215.451 65.384 -22.0644 -1.75259 215.451 -1.75334 -308.324 GPRESSURE: 6161000 -153.054 50.4764 206.825 64.6633 -64.9962 -67.4937 188.581 7.54766 -230.814 PRESSAVG: 6161000 15.5306 0.0215814 13.3762 0.0215442 -34.4452 35.868 13.3762 35.8681 9.50603 GPRESSAVG: 6161000 15.6768 0.204167 13.6104 0.150681 -34.6286 35.5145 13.5929 36.2043 9.59192 TIMING: 6161000 CPU: 16026.5, 0.0025896/step Wall: 16026.5, 0.0025896/step, 2.76152 hours remaining, 211.359375 MB of memory in use. ENERGY: 6161000 598.8497 1787.5463 1734.0411 102.5868 -212224.7239 17893.2876 0.0000 0.0000 34417.8929 -155690.5195 298.4898 -190108.4124 -155596.6771 298.3144 -185.9749 -149.6215 561463.2628 -3.1362 -3.1200 PRESSURE: 6162000 -62.4606 212.344 -121.346 212.344 75.6244 -31.6407 -121.345 -31.6407 195.045 GPRESSURE: 6162000 -77.8775 197.928 -172.744 175.02 128.407 90.8765 -29.7325 -105.335 254.683 PRESSAVG: 6162000 20.728 -6.44442 -16.199 -6.44445 -6.88252 29.8693 -16.199 29.8694 -8.02715 GPRESSAVG: 6162000 20.6528 -5.87887 -16.7758 -6.91902 -6.76405 29.7859 -15.9002 29.7622 -8.09391 TIMING: 6162000 CPU: 16029, 0.00257831/step Wall: 16029, 0.00257831/step, 2.74877 hours remaining, 211.359375 MB of memory in use. ENERGY: 6162000 612.8887 1810.9487 1749.3063 109.3454 -212657.1304 18379.3841 0.0000 0.0000 34434.4466 -155560.8106 298.6334 -189995.2572 -155465.4920 298.7678 69.4028 101.7373 560125.3300 1.9394 1.9316 PRESSURE: 6163000 23.6662 -28.8155 104.546 -28.8165 -253.328 63.4279 104.547 63.4269 -65.847 GPRESSURE: 6163000 83.8267 31.0349 113.485 -106.989 -227.161 52.8405 107.312 43.3328 -63.9965 PRESSAVG: 6163000 13.9042 4.33489 0.372637 4.33491 -17.5373 -4.93604 0.372624 -4.93607 -4.56315 GPRESSAVG: 6163000 14.0601 4.00097 0.677863 4.38707 -17.3319 -4.99182 0.205751 -4.60668 -4.84585 TIMING: 6163000 CPU: 16031.6, 0.00257329/step Wall: 16031.6, 0.00257329/step, 2.7427 hours remaining, 211.359375 MB of memory in use. ENERGY: 6163000 626.3191 1762.9722 1713.3155 95.2179 -212316.9253 17988.2244 0.0000 0.0000 34802.6430 -155328.2331 301.8266 -190130.8761 -155236.5566 299.5553 -98.5030 -69.1101 560881.4978 -2.7321 -2.7059 PRESSURE: 6164000 107.96 -114.792 38.0171 -114.792 89.4884 -126.143 38.0176 -126.143 32.7429 GPRESSURE: 6164000 96.879 -58.8231 25.6183 -99.4972 118.318 -65.6022 30.6987 -124.97 114.365 PRESSAVG: 6164000 -38.9873 -17.6215 8.87025 -17.6215 6.36719 5.27448 8.87023 5.2745 32.6427 GPRESSAVG: 6164000 -39.007 -17.4453 9.13801 -17.6159 6.44819 5.54891 9.35816 5.05017 32.7933 TIMING: 6164000 CPU: 16034.2, 0.00257556/step Wall: 16034.2, 0.00257556/step, 2.7444 hours remaining, 211.359375 MB of memory in use. ENERGY: 6164000 584.4021 1787.3778 1713.7592 105.0560 -212532.7228 18417.0019 0.0000 0.0000 34504.0572 -155421.0686 299.2371 -189925.1258 -155322.5985 299.3358 76.7305 109.8540 561424.4600 0.0075 0.0781 LDB: ============= START OF LOAD BALANCING ============== 16038.2 LDB: ============== END OF LOAD BALANCING =============== 16038.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16038.2 LDB: ============= START OF LOAD BALANCING ============== 16038.5 LDB: Largest compute 5842 load 0.025272 is 21.2% of average load 0.119247 LDB: Average compute 0.001336 is 1.1% of average load 0.119247 LDB: TIME 16038.5 LOAD: AVG 0.119247 MAX 0.166744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 16038.5 LOAD: AVG 0.119247 MAX 0.166744 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 16038.5 LOAD: AVG 0.119247 MAX 0.166744 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16038.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16038.5 PRESSURE: 6165000 -5.26867 -58.4274 -85.8017 -58.4261 -107.508 -147.679 -85.8003 -147.677 18.9443 GPRESSURE: 6165000 14.1293 -14.4635 -41.556 -22.3465 -76.2787 -186.047 -50.7888 -97.5458 67.7436 PRESSAVG: 6165000 -5.23083 -13.5004 7.06125 -13.5004 13.09 6.23725 7.06127 6.23723 -1.36361 GPRESSAVG: 6165000 -4.85627 -13.5895 6.89969 -13.3382 12.6889 6.33962 6.64525 6.45689 -1.26374 TIMING: 6165000 CPU: 16036.8, 0.00258104/step Wall: 16036.8, 0.00258104/step, 2.74953 hours remaining, 212.066406 MB of memory in use. ENERGY: 6165000 601.0353 1779.2810 1706.8866 106.6725 -211973.7357 18062.3919 0.0000 0.0000 34339.2558 -155378.2125 297.8078 -189717.4683 -155287.5910 298.9468 -31.2774 1.8647 562375.9490 2.1652 2.1896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6165000 WRITING COORDINATES TO DCD FILE MD.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 -130.993 65.6426 48.4817 65.6422 15.5567 -23.182 48.4828 -23.1802 -67.3719 GPRESSURE: 6166000 -96.0151 105.283 47.2842 -2.25504 48.0067 -20.0134 50.0973 -18.488 -35.9497 PRESSAVG: 6166000 3.87888 12.5879 19.6027 12.5878 15.4171 -14.0103 19.6027 -14.0103 -8.67069 GPRESSAVG: 6166000 3.77348 12.4998 19.3778 12.4956 15.6853 -13.9759 19.7999 -14.0103 -8.85092 TIMING: 6166000 CPU: 16039.4, 0.00260574/step Wall: 16039.4, 0.00260574/step, 2.77511 hours remaining, 212.265625 MB of memory in use. ENERGY: 6166000 598.0451 1781.5901 1718.4427 110.0252 -212487.7197 18288.2497 0.0000 0.0000 34639.3687 -155351.9982 300.4106 -189991.3669 -155254.4507 299.0766 -60.9362 -27.9860 561772.3927 3.5417 3.5360 PRESSURE: 6167000 -134.657 0.900967 -31.4667 0.899685 -230.722 107.891 -31.4661 107.892 -170.609 GPRESSURE: 6167000 -78.4298 13.5267 -84.4369 64.2869 -139.312 81.1681 -3.97383 111.042 -222.192 PRESSAVG: 6167000 -0.303013 -23.0323 20.5773 -23.0323 6.11842 7.20233 20.5772 7.2023 13.053 GPRESSAVG: 6167000 -0.272809 -23.3213 20.535 -22.7847 6.13536 6.97357 21.0933 7.12442 13.1615 TIMING: 6167000 CPU: 16042, 0.00257218/step Wall: 16042, 0.00257218/step, 2.73866 hours remaining, 212.265625 MB of memory in use. ENERGY: 6167000 610.8745 1754.3498 1738.2156 110.7567 -212348.4278 18114.6216 0.0000 0.0000 34459.5875 -155560.0223 298.8514 -190019.6097 -155462.4042 298.7572 -178.6627 -146.6447 561265.9192 6.2895 6.3414 PRESSURE: 6168000 81.3743 -53.6479 -4.83514 -53.6461 -127.885 80.8092 -4.83502 80.8069 217.456 GPRESSURE: 6168000 106.041 -39.0643 -5.27345 23.7461 -74.7466 90.3623 -30.8985 79.4717 237.336 PRESSAVG: 6168000 1.9967 0.246795 -11.5483 0.24679 14.4368 1.352 -11.5484 1.35195 -9.20587 GPRESSAVG: 6168000 2.02382 0.913194 -11.0093 -0.00514987 14.274 1.51407 -12.6379 1.48068 -8.87196 TIMING: 6168000 CPU: 16044.5, 0.00258107/step Wall: 16044.5, 0.00258107/step, 2.7474 hours remaining, 212.265625 MB of memory in use. ENERGY: 6168000 610.4963 1853.4727 1713.9428 112.1606 -212365.7948 18398.6075 0.0000 0.0000 34420.6210 -155256.4939 298.5135 -189677.1149 -155162.2976 298.9359 56.9816 89.5434 562149.9890 2.4092 2.4753 LDB: ============= START OF LOAD BALANCING ============== 16048.6 LDB: ============== END OF LOAD BALANCING =============== 16048.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16048.6 LDB: ============= START OF LOAD BALANCING ============== 16048.8 LDB: Largest compute 5842 load 0.023823 is 20.0% of average load 0.119164 LDB: Average compute 0.001337 is 1.1% of average load 0.119164 LDB: TIME 16048.8 LOAD: AVG 0.119164 MAX 0.166689 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 16048.8 LOAD: AVG 0.119164 MAX 0.166689 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.477 MB LDB: TIME 16048.8 LOAD: AVG 0.119164 MAX 0.166689 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.477 MB LDB: ============== END OF LOAD BALANCING =============== 16048.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16048.8 PRESSURE: 6169000 -263.67 -76.3265 75.6459 -76.3283 -182.934 -58.0725 75.6463 -58.0732 -218.03 GPRESSURE: 6169000 -183.402 -75.7513 30.5613 -87.1547 -207.323 -116.351 187.469 -35.2823 -179.936 PRESSAVG: 6169000 27.3988 -19.6675 10.3337 -19.6676 -12.7573 -16.1705 10.3337 -16.1705 -3.19919 GPRESSAVG: 6169000 27.437 -20.5733 10.3151 -19.5579 -12.5171 -16.3301 10.9166 -16.1395 -3.33248 TIMING: 6169000 CPU: 16047.1, 0.00258513/step Wall: 16047.1, 0.00258513/step, 2.75101 hours remaining, 211.554688 MB of memory in use. ENERGY: 6169000 640.3831 1820.1371 1693.0458 100.4708 -211971.9309 17827.9299 0.0000 0.0000 34492.5106 -155397.4537 299.1369 -189889.9642 -155299.5767 299.5653 -221.5448 -190.2204 560055.4507 3.8141 3.8625 WRITING COORDINATES TO DCD FILE MD.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: 6170000 -164.577 32.7487 -5.0996 32.7499 -57.2088 -22.3575 -5.09989 -22.3584 -31.8034 GPRESSURE: 6170000 -135.445 65.4375 4.64624 43.1487 -9.6921 -9.0378 -52.7635 -19.1309 0.587608 PRESSAVG: 6170000 16.269 -3.18543 17.3065 -3.18545 -7.40688 0.318491 17.3066 0.318479 -12.7981 GPRESSAVG: 6170000 15.7664 -2.2091 17.0768 -3.23423 -7.19788 0.238968 17.2101 0.535675 -12.5091 TIMING: 6170000 CPU: 16049.7, 0.00258292/step Wall: 16049.7, 0.00258292/step, 2.74794 hours remaining, 211.554688 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: 6170000 604.3387 1834.7995 1709.1871 101.2737 -212408.0230 18161.4338 0.0000 0.0000 34648.5180 -155348.4722 300.4899 -189996.9902 -155253.9578 299.3307 -84.5299 -48.1830 562842.1755 -1.3120 -1.3135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6170000 PRESSURE: 6171000 -0.978292 178.77 7.28636 178.77 -340.565 -80.943 7.28626 -80.9423 -285.558 GPRESSURE: 6171000 35.7338 104.38 -55.4249 259.087 -279.165 -24.5366 22.2881 -133.406 -269.763 PRESSAVG: 6171000 44.0036 24.8795 -14.4969 24.8795 -4.73646 -33.5441 -14.4969 -33.5441 -34.1666 GPRESSAVG: 6171000 44.1769 24.3964 -14.2292 25.0971 -4.76587 -33.827 -14.536 -33.5488 -34.1208 TIMING: 6171000 CPU: 16052.3, 0.00257393/step Wall: 16052.3, 0.00257393/step, 2.73766 hours remaining, 211.554688 MB of memory in use. ENERGY: 6171000 618.0301 1758.1536 1733.4080 113.8572 -212369.3095 18086.0954 0.0000 0.0000 34564.4020 -155495.3632 299.7604 -190059.7652 -155402.3433 298.7601 -209.0338 -171.0648 561769.6707 1.7002 1.7634 PRESSURE: 6172000 -22.4581 -132.741 -27.4891 -132.741 -231.181 -98.6759 -27.489 -98.675 -103.547 GPRESSURE: 6172000 -29.4228 -141.396 -100.643 -143.357 -175.638 -28.0563 113.064 -109.912 -47.5049 PRESSAVG: 6172000 -6.52933 0.707861 7.62962 0.707875 15.5161 -22.1001 7.62961 -22.1001 4.74535 GPRESSAVG: 6172000 -6.62134 0.589603 7.52145 0.226794 15.4617 -21.5412 7.56474 -22.5469 4.87755 TIMING: 6172000 CPU: 16054.9, 0.00257705/step Wall: 16054.9, 0.00257705/step, 2.74027 hours remaining, 211.554688 MB of memory in use. ENERGY: 6172000 591.2194 1757.4451 1717.4451 102.2746 -212406.3086 18234.3441 0.0000 0.0000 34349.4962 -155654.0840 297.8966 -190003.5802 -155561.2047 298.3821 -119.0622 -84.1886 561354.5705 4.5774 4.5726 LDB: ============= START OF LOAD BALANCING ============== 16058.9 LDB: ============== END OF LOAD BALANCING =============== 16058.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16058.9 LDB: ============= START OF LOAD BALANCING ============== 16059.2 LDB: Largest compute 5842 load 0.022665 is 19.0% of average load 0.119235 LDB: Average compute 0.001341 is 1.1% of average load 0.119235 LDB: TIME 16059.2 LOAD: AVG 0.119235 MAX 0.166826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 16059.2 LOAD: AVG 0.119235 MAX 0.166826 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 16059.2 LOAD: AVG 0.119235 MAX 0.166826 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16059.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16059.2 PRESSURE: 6173000 287.48 -35.9199 -165.794 -35.9207 -36.233 121.396 -165.792 121.396 -381.608 GPRESSURE: 6173000 288.947 -73.3934 -188.761 -53.3601 -32.6714 148.623 -195.623 113.087 -277.288 PRESSAVG: 6173000 18.4194 12.1429 -8.61201 12.1429 -4.24895 -0.0850546 -8.61203 -0.0850927 -34.0144 GPRESSAVG: 6173000 18.5246 11.849 -8.80033 12.6228 -4.42246 -0.249578 -8.4919 -0.115223 -34.0198 TIMING: 6173000 CPU: 16057.4, 0.0025909/step Wall: 16057.4, 0.0025909/step, 2.75427 hours remaining, 210.382812 MB of memory in use. ENERGY: 6173000 579.0502 1726.3673 1733.5133 115.7463 -212090.8771 18088.2768 0.0000 0.0000 34556.0986 -155291.8246 299.6884 -189847.9232 -155207.5081 298.5286 -43.4538 -7.0041 560996.1283 -6.6146 -6.6392 PRESSURE: 6174000 -269.217 -62.83 86.1955 -62.8291 -83.367 40.3666 86.1953 40.3654 -64.9822 GPRESSURE: 6174000 -246.735 -71.6881 21.1907 10.5008 -46.1965 70.9956 65.7989 -53.1128 -35.9945 PRESSAVG: 6174000 -4.97851 -4.28623 12.6459 -4.28622 -6.56276 -6.41809 12.6459 -6.41806 21.9919 GPRESSAVG: 6174000 -4.97292 -4.03521 13.0879 -4.77324 -6.37132 -6.64397 12.468 -6.4119 22.0301 TIMING: 6174000 CPU: 16060, 0.00256804/step Wall: 16060, 0.00256804/step, 2.72926 hours remaining, 210.382812 MB of memory in use. ENERGY: 6174000 587.5320 1749.9618 1717.2634 103.7988 -211691.6124 17953.3727 0.0000 0.0000 34555.1973 -155024.4864 299.6806 -189579.6836 -154929.2729 300.4308 -139.1889 -109.6420 563184.9670 3.4835 3.5620 PRESSURE: 6175000 175.483 -107.938 -66.0827 -107.939 -251.005 69.9791 -66.0828 69.9782 93.3903 GPRESSURE: 6175000 267.081 -41.3549 -11.732 -128.514 -251.088 15.5196 -78.1607 82.4366 112.491 PRESSAVG: 6175000 0.474245 -26.8785 24.9594 -26.8786 -24.7928 49.4248 24.9594 49.4247 9.2439 GPRESSAVG: 6175000 0.567375 -26.2521 25.2093 -26.7667 -25.139 49.1916 25.0858 49.6691 9.20212 TIMING: 6175000 CPU: 16062.6, 0.00256973/step Wall: 16062.6, 0.00256973/step, 2.73034 hours remaining, 210.382812 MB of memory in use. ENERGY: 6175000 591.1937 1796.6496 1715.0007 98.3497 -211858.2386 18120.2349 0.0000 0.0000 34843.7728 -154693.0372 302.1833 -189536.8099 -154595.8825 300.1995 5.9562 42.8282 563416.7778 -5.0249 -5.1232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6175000 WRITING COORDINATES TO DCD FILE MD.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 59.2902 -17.5465 -93.4973 -17.5443 353.398 34.3994 -93.4957 34.3992 63.5364 GPRESSURE: 6176000 145.39 -51.9359 -60.2338 29.8136 335.569 65.2837 -85.3971 36.7537 100.659 PRESSAVG: 6176000 13.9473 25.2587 -15.7407 25.2587 19.2326 6.35003 -15.7407 6.35001 -25.7296 GPRESSAVG: 6176000 13.8075 24.6116 -16.4209 25.1283 19.4838 6.65851 -15.7131 6.06177 -25.7458 TIMING: 6176000 CPU: 16065.2, 0.00263309/step Wall: 16065.2, 0.00263309/step, 2.79692 hours remaining, 210.382812 MB of memory in use. ENERGY: 6176000 591.0623 1824.5006 1757.3852 93.8559 -212573.5212 18525.4840 0.0000 0.0000 34565.9661 -155215.2670 299.7740 -189781.2330 -155119.4030 300.8665 158.7416 193.8727 560789.4578 2.4834 2.5151 LDB: ============= START OF LOAD BALANCING ============== 16069.3 LDB: ============== END OF LOAD BALANCING =============== 16069.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16069.3 LDB: ============= START OF LOAD BALANCING ============== 16069.5 LDB: Largest compute 5842 load 0.023077 is 19.4% of average load 0.119236 LDB: Average compute 0.001338 is 1.1% of average load 0.119236 LDB: TIME 16069.5 LOAD: AVG 0.119236 MAX 0.163795 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.156 MB LDB: TIME 16069.5 LOAD: AVG 0.119236 MAX 0.163795 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.16 MB LDB: TIME 16069.5 LOAD: AVG 0.119236 MAX 0.163795 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16069.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16069.5 PRESSURE: 6177000 124.508 25.0588 -88.5842 25.0592 -173.908 2.50134 -88.5848 2.50165 222.296 GPRESSURE: 6177000 166.437 70.6135 -58.7567 -39.5307 -178.536 -96.5783 -108.754 45.9383 279.696 PRESSAVG: 6177000 7.58482 1.59184 6.14837 1.59183 5.73753 18.9882 6.14837 18.9882 -1.68715 GPRESSAVG: 6177000 7.0402 1.89833 6.05083 1.77292 5.8806 18.5003 6.29996 19.5769 -1.53999 TIMING: 6177000 CPU: 16067.8, 0.00258417/step Wall: 16067.8, 0.00258417/step, 2.74425 hours remaining, 211.863281 MB of memory in use. ENERGY: 6177000 593.6644 1807.1075 1724.6953 95.8144 -212196.4281 18412.2038 0.0000 0.0000 34376.9708 -155185.9718 298.1349 -189562.9426 -155102.6830 300.2968 57.6322 89.1992 562094.4771 3.8784 3.7936 PRESSURE: 6178000 -1.32845 -181.072 101.933 -181.072 23.8102 -75.0198 101.932 -75.0198 32.6356 GPRESSURE: 6178000 26.9474 -173.92 60.9688 -95.5522 86.5276 -153.891 163.214 -22.1779 34.1252 PRESSAVG: 6178000 22.0657 2.61777 8.4404 2.61776 -26.8289 -4.09576 8.44042 -4.09581 10.7398 GPRESSAVG: 6178000 22.2249 2.83586 8.7309 2.54726 -26.871 -3.98495 8.0341 -4.03893 10.8087 TIMING: 6178000 CPU: 16070.4, 0.00257006/step Wall: 16070.4, 0.00257006/step, 2.72854 hours remaining, 211.863281 MB of memory in use. ENERGY: 6178000 608.0565 1818.0458 1720.2173 99.9420 -212218.3746 18316.9947 0.0000 0.0000 34355.5233 -155299.5950 297.9489 -189655.1182 -155209.2951 299.3293 18.3725 49.2001 561350.4184 1.9922 2.0542 PRESSURE: 6179000 7.23827 -44.2261 -227.784 -44.2271 -230.678 67.3559 -227.783 67.3561 -295.046 GPRESSURE: 6179000 62.311 -104.087 -264.416 27.9429 -164.914 28.1819 -115.792 98.5515 -320.151 PRESSAVG: 6179000 -39.0387 -7.25934 6.33226 -7.25934 13.0978 -21.698 6.33229 -21.698 19.2665 GPRESSAVG: 6179000 -38.8397 -7.54165 6.36282 -7.56543 13.3345 -21.2141 6.36135 -22.1274 18.7571 TIMING: 6179000 CPU: 16072.9, 0.00257728/step Wall: 16072.9, 0.00257728/step, 2.7355 hours remaining, 211.863281 MB of memory in use. ENERGY: 6179000 624.3084 1798.6626 1724.9285 91.4793 -211913.1501 18041.8855 0.0000 0.0000 34793.1318 -154838.7541 301.7441 -189631.8859 -154748.8859 299.3012 -172.8286 -140.9183 563771.6705 -2.2248 -2.2494 WRITING VELOCITIES TO RESTART FILE AT STEP 6180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6180000 -157.205 -34.7375 -169.4 -34.7375 -127.744 -59.2035 -169.4 -59.2027 -51.2851 GPRESSURE: 6180000 -123.667 -70.8314 -185.517 -35.0177 -80.5578 -102.202 -125.098 -150.064 -25.9941 PRESSAVG: 6180000 -2.8871 -18.9593 -5.53851 -18.9594 18.8548 -4.00365 -5.53852 -4.00365 -13.6856 GPRESSAVG: 6180000 -3.08367 -18.6916 -5.52513 -18.8465 18.7817 -4.28546 -6.07047 -3.69031 -13.2045 TIMING: 6180000 CPU: 16075.5, 0.00257965/step Wall: 16075.5, 0.00257965/step, 2.73729 hours remaining, 211.863281 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: 6180000 603.5646 1809.7644 1727.8025 103.6011 -212006.8537 18132.9505 0.0000 0.0000 34543.1092 -155086.0614 299.5758 -189629.1706 -154986.4252 300.2428 -112.0780 -76.7397 562834.3274 0.7607 0.8312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6180000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6180000 WRITING COORDINATES TO RESTART FILE AT STEP 6180000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 16079.7 LDB: ============== END OF LOAD BALANCING =============== 16079.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16079.7 LDB: ============= START OF LOAD BALANCING ============== 16080 LDB: Largest compute 5842 load 0.023595 is 19.8% of average load 0.119144 LDB: Average compute 0.001340 is 1.1% of average load 0.119144 LDB: TIME 16080 LOAD: AVG 0.119144 MAX 0.165482 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.477 MB LDB: TIME 16080 LOAD: AVG 0.119144 MAX 0.165482 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 16080 LOAD: AVG 0.119144 MAX 0.165482 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: ============== END OF LOAD BALANCING =============== 16080 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16080 PRESSURE: 6181000 -58.787 -29.9908 149.068 -29.9909 -113.392 80.987 149.068 80.987 -79.7851 GPRESSURE: 6181000 -77.7468 -54.0516 121.552 -80.4113 -78.2828 64.6521 164.167 72.8079 4.19335 PRESSAVG: 6181000 -41.1623 -1.63734 -11.0054 -1.6373 -1.49274 5.74635 -11.0054 5.74634 32.3554 GPRESSAVG: 6181000 -40.6505 -2.16693 -11.4078 -1.39047 -1.95826 5.84006 -10.1986 5.4726 32.2055 TIMING: 6181000 CPU: 16078.2, 0.00271109/step Wall: 16078.2, 0.00271109/step, 2.87601 hours remaining, 211.921875 MB of memory in use. ENERGY: 6181000 551.6388 1802.5160 1699.4327 118.7207 -211985.9884 18173.0144 0.0000 0.0000 34475.2429 -155165.4228 298.9872 -189640.6657 -155073.6459 299.7584 -83.9880 -50.6121 563711.9789 -3.4332 -3.4677 PRESSURE: 6182000 -248.081 -45.7276 24.2533 -45.7252 -390.506 83.8852 24.2534 83.8843 -58.9118 GPRESSURE: 6182000 -245.735 21.9226 24.2433 -27.3355 -291.803 64.6728 1.27372 74.5315 -56.2716 PRESSAVG: 6182000 33.8055 3.4616 -4.32974 3.46159 -49.2154 12.4364 -4.32973 12.4365 29.3646 GPRESSAVG: 6182000 33.44 3.89366 -4.19527 3.63081 -48.827 12.0387 -4.78402 12.8867 29.3925 TIMING: 6182000 CPU: 16080.8, 0.0025632/step Wall: 16080.8, 0.0025632/step, 2.71842 hours remaining, 211.921875 MB of memory in use. ENERGY: 6182000 602.8448 1765.4676 1723.1169 99.2518 -211904.3458 17878.6353 0.0000 0.0000 34678.3348 -155156.6945 300.7485 -189835.0293 -155063.9128 299.8331 -232.4996 -197.9368 562919.2906 4.6516 4.6685 PRESSURE: 6183000 -95.1155 -48.0222 38.6787 -48.0222 -165.149 107.419 38.68 107.42 -75.6614 GPRESSURE: 6183000 -131.88 -106.832 110.533 7.95075 -59.8041 58.6598 -33.5313 117.545 -41.3304 PRESSAVG: 6183000 -1.41516 8.25168 14.8622 8.25167 -28.6781 -0.450435 14.8622 -0.450433 37.5173 GPRESSAVG: 6183000 -1.24555 8.19739 15.3741 8.26172 -28.9706 -0.35866 15.0357 -0.825322 37.5036 TIMING: 6183000 CPU: 16083.4, 0.00256883/step Wall: 16083.4, 0.00256883/step, 2.72368 hours remaining, 211.921875 MB of memory in use. ENERGY: 6183000 643.3923 1797.7013 1717.0279 94.7599 -212156.3597 18216.3398 0.0000 0.0000 34383.6981 -155303.4404 298.1933 -189687.1385 -155215.7369 299.2379 -111.9753 -77.6715 563731.1778 2.4747 2.4292 PRESSURE: 6184000 162.59 -111.383 44.2324 -111.383 -111.746 -24.5715 44.2328 -24.5729 -49.3344 GPRESSURE: 6184000 176.923 -126.186 -6.37379 -32.0168 -116.729 -26.4103 85.0223 95.1009 34.4479 PRESSAVG: 6184000 -3.05923 15.6103 -6.86108 15.6102 -20.2926 0.871015 -6.86102 0.871023 21.8808 GPRESSAVG: 6184000 -3.23517 15.7199 -7.03683 15.511 -19.9335 0.986751 -6.66899 0.800028 21.6258 TIMING: 6184000 CPU: 16085.9, 0.00257054/step Wall: 16085.9, 0.00257054/step, 2.72477 hours remaining, 211.921875 MB of memory in use. ENERGY: 6184000 600.0524 1782.5736 1736.3302 106.8148 -212407.5008 18210.2143 0.0000 0.0000 34439.1640 -155532.3515 298.6743 -189971.5155 -155436.2910 298.9205 0.5033 31.5471 560649.5169 -0.4903 -0.5143 LDB: ============= START OF LOAD BALANCING ============== 16090 LDB: ============== END OF LOAD BALANCING =============== 16090 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16090 LDB: ============= START OF LOAD BALANCING ============== 16090.2 LDB: Largest compute 5842 load 0.023581 is 19.8% of average load 0.119240 LDB: Average compute 0.001342 is 1.1% of average load 0.119240 LDB: TIME 16090.2 LOAD: AVG 0.11924 MAX 0.168738 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 16090.2 LOAD: AVG 0.11924 MAX 0.168738 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 16090.2 LOAD: AVG 0.11924 MAX 0.168738 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: ============== END OF LOAD BALANCING =============== 16090.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16090.2 PRESSURE: 6185000 94.1243 122.437 15.1563 122.436 192.201 -85.7976 15.1558 -85.798 -136.439 GPRESSURE: 6185000 75.0515 116.552 131.213 79.0264 228.599 17.3555 23.2416 -48.1008 -58.9993 PRESSAVG: 6185000 -3.83876 25.4209 -18.8631 25.4209 -15.6217 14.5038 -18.8631 14.5037 27.7876 GPRESSAVG: 6185000 -3.84441 25.1908 -19.0833 24.8613 -15.734 14.5541 -19.0246 14.4785 27.9044 TIMING: 6185000 CPU: 16088.5, 0.00259097/step Wall: 16088.5, 0.00259097/step, 2.74571 hours remaining, 210.914062 MB of memory in use. ENERGY: 6185000 578.6165 1785.4225 1712.3163 92.5255 -212426.4578 18341.0416 0.0000 0.0000 34419.8250 -155496.7104 298.5066 -189916.5355 -155398.4787 298.7143 49.9622 81.5505 561664.7659 2.7757 2.7753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6185000 WRITING COORDINATES TO DCD FILE MD.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 -23.8922 -8.75189 -49.9623 -8.75199 19.6516 147.445 -49.9616 147.446 -4.73301 GPRESSURE: 6186000 -52.8822 -69.4322 -51.3482 4.89363 89.5358 131.416 -20.7407 173.695 48.9181 PRESSAVG: 6186000 -30.4021 -15.0304 4.65782 -15.0305 42.749 -3.70236 4.65781 -3.70235 -10.4661 GPRESSAVG: 6186000 -30.5348 -14.7031 5.07989 -14.6301 42.819 -3.24266 4.40985 -3.85462 -10.2525 TIMING: 6186000 CPU: 16091.1, 0.00259072/step Wall: 16091.1, 0.00259072/step, 2.74472 hours remaining, 210.914062 MB of memory in use. ENERGY: 6186000 621.2745 1827.0078 1701.0590 93.9463 -211938.4642 18088.4134 0.0000 0.0000 34633.8167 -154972.9465 300.3624 -189606.7632 -154877.0713 299.3737 -2.9912 28.5239 561448.5426 0.6269 0.6772 PRESSURE: 6187000 -362.26 11.1335 -46.5807 11.1335 35.0959 109.092 -46.5806 109.092 -208.575 GPRESSURE: 6187000 -357.885 29.029 -73.2011 -6.49852 31.4711 99.2032 22.2448 105.957 -109.342 PRESSAVG: 6187000 51.3182 4.58372 26.9887 4.5837 -15.0325 -10.5805 26.9888 -10.5805 -19.9105 GPRESSAVG: 6187000 51.4433 4.46271 27.0743 4.03384 -15.1452 -10.6444 27.6067 -10.7012 -20.0231 TIMING: 6187000 CPU: 16093.7, 0.00256793/step Wall: 16093.7, 0.00256793/step, 2.71987 hours remaining, 210.914062 MB of memory in use. ENERGY: 6187000 618.2806 1818.0736 1741.3567 103.3734 -211686.8328 18040.5700 0.0000 0.0000 34496.5326 -154868.6460 299.1718 -189365.1785 -154775.9011 300.2795 -178.5795 -145.2518 563086.1761 5.4584 5.4250 PRESSURE: 6188000 -0.109245 121.616 77.4639 121.617 104.33 -27.2569 77.464 -27.2574 -42.9947 GPRESSURE: 6188000 62.0663 99.7974 145.057 100.659 136.454 6.0513 101.33 -37.1368 -26.129 PRESSAVG: 6188000 -7.25448 10.3404 -9.77224 10.3404 16.9432 -33.5749 -9.77221 -33.5749 -15.1386 GPRESSAVG: 6188000 -7.24779 10.7179 -10.2576 10.36 16.8017 -33.9195 -10.147 -33.0224 -15.0229 TIMING: 6188000 CPU: 16096.3, 0.00256805/step Wall: 16096.3, 0.00256805/step, 2.71927 hours remaining, 210.914062 MB of memory in use. ENERGY: 6188000 577.3824 1727.9644 1762.6353 113.3381 -211890.7675 18270.7779 0.0000 0.0000 34596.0484 -154842.6211 300.0349 -189438.6695 -154748.0020 300.5615 20.4086 57.4639 564105.6518 -1.8166 -1.8230 LDB: ============= START OF LOAD BALANCING ============== 16100.3 LDB: ============== END OF LOAD BALANCING =============== 16100.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16100.3 LDB: ============= START OF LOAD BALANCING ============== 16100.6 LDB: Largest compute 5842 load 0.022619 is 19.0% of average load 0.119219 LDB: Average compute 0.001340 is 1.1% of average load 0.119219 LDB: TIME 16100.6 LOAD: AVG 0.119219 MAX 0.167153 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.609 MB LDB: TIME 16100.6 LOAD: AVG 0.119219 MAX 0.167153 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: TIME 16100.6 LOAD: AVG 0.119219 MAX 0.167153 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: ============== END OF LOAD BALANCING =============== 16100.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16100.6 PRESSURE: 6189000 237.545 97.2224 182.265 97.2215 63.3143 113.1 182.265 113.098 -103.841 GPRESSURE: 6189000 236.257 49.6413 219.241 51.4826 116.475 6.33802 199.134 164.948 -54.5823 PRESSAVG: 6189000 11.9423 -23.7938 23.853 -23.7938 6.65335 34.8074 23.853 34.8074 -2.37156 GPRESSAVG: 6189000 12.0601 -23.9854 23.9037 -23.4044 6.64049 35.0865 24.0675 34.7013 -2.50103 TIMING: 6189000 CPU: 16098.8, 0.00259031/step Wall: 16098.8, 0.00259031/step, 2.74213 hours remaining, 211.355469 MB of memory in use. ENERGY: 6189000 602.7401 1801.6424 1710.9541 97.8247 -212099.5283 18241.5846 0.0000 0.0000 34567.2823 -155077.5002 299.7854 -189644.7824 -154985.7266 300.1721 65.6730 99.3835 560913.3731 5.4080 5.3998 PRESSURE: 6190000 48.6303 -58.6836 66.723 -58.6837 -171.867 -154.218 66.7239 -154.219 -144.376 GPRESSURE: 6190000 48.5523 -48.147 137.559 -68.4688 -119.289 -112.631 80.2016 -164.522 -97.1066 PRESSAVG: 6190000 44.117 10.1228 5.87255 10.1228 -43.6817 21.5168 5.87258 21.5167 15.9679 GPRESSAVG: 6190000 44.0203 10.2484 6.06061 9.87014 -43.6285 21.4356 5.22649 21.3949 15.8218 TIMING: 6190000 CPU: 16101.4, 0.00257283/step Wall: 16101.4, 0.00257283/step, 2.72292 hours remaining, 211.558594 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: 6190000 600.8844 1793.1010 1689.4888 93.3659 -212268.2111 18198.1496 0.0000 0.0000 34518.4684 -155374.7530 299.3621 -189893.2214 -155276.6304 299.6766 -89.2041 -55.9478 561693.2219 5.4677 5.4046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6190000 WRITING COORDINATES TO DCD FILE MD.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 -13.0736 -74.4042 44.9501 -74.4043 -63.2537 101.706 44.9501 101.706 233.565 GPRESSURE: 6191000 17.4237 -36.7001 -2.59993 -68.1512 -20.421 179.387 -1.70896 121.748 239.07 PRESSAVG: 6191000 28.1034 -6.99627 15.8308 -6.99627 -17.9982 11.784 15.8308 11.784 -22.5278 GPRESSAVG: 6191000 28.0053 -6.84258 15.7777 -6.97229 -18.1417 11.6764 15.8313 12.0362 -22.523 TIMING: 6191000 CPU: 16104.1, 0.00264966/step Wall: 16104.1, 0.00264966/step, 2.80349 hours remaining, 211.558594 MB of memory in use. ENERGY: 6191000 596.1570 1786.5744 1698.1596 90.6832 -212422.9567 18257.4155 0.0000 0.0000 34577.7750 -155416.1921 299.8764 -189993.9671 -155317.9963 299.0304 52.4127 78.6908 561071.3932 -4.1409 -4.2198 PRESSURE: 6192000 -19.9256 -47.87 140.094 -47.8699 -221.415 107.322 140.094 107.323 -49.5729 GPRESSURE: 6192000 -2.56963 -34.756 78.4235 12.0073 -181.5 43.068 135.952 101.114 5.77924 PRESSAVG: 6192000 5.43741 3.97775 -6.10574 3.97772 0.894556 9.92534 -6.10573 9.92533 7.33387 GPRESSAVG: 6192000 5.46445 3.94412 -6.0226 4.06483 0.487922 9.76113 -5.85229 10.3445 7.39972 TIMING: 6192000 CPU: 16106.6, 0.00257306/step Wall: 16106.6, 0.00257306/step, 2.72173 hours remaining, 211.558594 MB of memory in use. ENERGY: 6192000 621.0298 1753.5501 1721.3985 101.9804 -212087.2779 18104.7203 0.0000 0.0000 34441.9840 -155342.6148 298.6987 -189784.5989 -155256.4189 299.6247 -96.9711 -59.4300 561289.7761 4.5553 4.4507 LDB: ============= START OF LOAD BALANCING ============== 16110.7 LDB: ============== END OF LOAD BALANCING =============== 16110.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16110.7 LDB: ============= START OF LOAD BALANCING ============== 16110.9 LDB: Largest compute 5842 load 0.023466 is 19.7% of average load 0.119263 LDB: Average compute 0.001336 is 1.1% of average load 0.119263 LDB: TIME 16110.9 LOAD: AVG 0.119263 MAX 0.168624 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.387 MB LDB: TIME 16110.9 LOAD: AVG 0.119263 MAX 0.168624 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.59 MB LDB: TIME 16110.9 LOAD: AVG 0.119263 MAX 0.168624 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.59 MB LDB: ============== END OF LOAD BALANCING =============== 16110.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16111 PRESSURE: 6193000 230.368 -9.61002 -38.191 -9.61043 110.78 -107.271 -38.1907 -107.269 395.666 GPRESSURE: 6193000 242.543 -56.5416 -10.0933 10.5071 155.645 -174.901 -53.7829 -82.197 434.21 PRESSAVG: 6193000 -2.75379 -17.6604 -7.67907 -17.6604 17.6083 5.15216 -7.67905 5.15218 -34.444 GPRESSAVG: 6193000 -2.56632 -17.6828 -8.27528 -17.5688 17.3783 4.77237 -7.52664 5.21379 -34.4124 TIMING: 6193000 CPU: 16109.2, 0.00258756/step Wall: 16109.2, 0.00258756/step, 2.73634 hours remaining, 210.273438 MB of memory in use. ENERGY: 6193000 581.2400 1803.9008 1742.4268 106.2640 -212303.5865 18405.6864 0.0000 0.0000 34603.0685 -155061.0001 300.0958 -189664.0686 -154967.0039 299.7506 245.6048 277.4661 559993.9396 -6.5298 -6.5334 PRESSURE: 6194000 148.589 -22.2178 -94.3968 -22.2188 -62.3421 16.3109 -94.3976 16.3116 96.5083 GPRESSURE: 6194000 153.949 -27.2864 -100.048 9.13733 -29.3995 22.5609 -92.7488 34.7662 157.655 PRESSAVG: 6194000 -14.9002 12.6196 11.8184 12.6195 16.3798 17.0706 11.8184 17.0706 -3.32122 GPRESSAVG: 6194000 -15.2245 12.6597 12.3672 13.0112 16.5127 17.0074 11.5839 17.1667 -3.04097 TIMING: 6194000 CPU: 16111.8, 0.00256915/step Wall: 16111.8, 0.00256915/step, 2.71616 hours remaining, 210.273438 MB of memory in use. ENERGY: 6194000 592.5963 1810.5767 1714.6919 108.8837 -212062.6600 18454.0590 0.0000 0.0000 34509.8554 -154871.9970 299.2874 -189381.8524 -154778.0413 300.2449 60.9184 94.0681 562875.0494 -0.6139 -0.5843 PRESSURE: 6195000 113.806 130.733 -46.6027 130.734 -152.586 108.042 -46.6032 108.043 208.817 GPRESSURE: 6195000 171.09 93.0854 -103.697 117.448 -144.078 121.025 61.7113 130.105 247.401 PRESSAVG: 6195000 -1.5987 5.9629 1.25614 5.96291 17.7907 -9.38017 1.25617 -9.38014 -13.3703 GPRESSAVG: 6195000 -1.46738 5.73605 1.15911 5.88239 18.0573 -9.13409 1.44029 -9.3117 -13.6662 TIMING: 6195000 CPU: 16114.4, 0.00256752/step Wall: 16114.4, 0.00256752/step, 2.71373 hours remaining, 210.273438 MB of memory in use. ENERGY: 6195000 627.2207 1771.2272 1738.5596 115.9229 -212286.3970 18415.1827 0.0000 0.0000 34867.3163 -154750.9676 302.3874 -189618.2839 -154664.4799 300.9909 56.6791 91.4710 562399.1776 0.9406 0.9746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6195000 WRITING COORDINATES TO DCD FILE MD.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 37.4292 224.623 -14.8187 224.624 102.229 32.7218 -14.8183 32.7209 266.594 GPRESSURE: 6196000 56.3537 308.853 -30.4823 124.778 177.176 30.3501 -39.9121 65.8867 265.541 PRESSAVG: 6196000 -2.79219 12.5107 3.56522 12.5107 -8.38211 -0.829753 3.5652 -0.829781 -6.10345 GPRESSAVG: 6196000 -3.00883 12.6747 3.33065 12.5224 -8.39014 -0.598262 3.76897 -1.32193 -6.19428 TIMING: 6196000 CPU: 16117, 0.00260424/step Wall: 16117, 0.00260424/step, 2.75182 hours remaining, 210.398438 MB of memory in use. ENERGY: 6196000 580.8345 1764.1817 1729.1109 93.8252 -212400.6516 18441.3283 0.0000 0.0000 34749.2565 -155042.1147 301.3636 -189791.3711 -154945.6870 300.5452 135.4175 166.3568 562292.0437 -5.7592 -5.8644 LDB: ============= START OF LOAD BALANCING ============== 16121 LDB: ============== END OF LOAD BALANCING =============== 16121 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16121 LDB: ============= START OF LOAD BALANCING ============== 16121.3 LDB: Largest compute 5842 load 0.022908 is 19.2% of average load 0.119293 LDB: Average compute 0.001342 is 1.1% of average load 0.119293 LDB: TIME 16121.3 LOAD: AVG 0.119293 MAX 0.166088 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.094 MB LDB: TIME 16121.3 LOAD: AVG 0.119293 MAX 0.166088 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.293 MB LDB: TIME 16121.3 LOAD: AVG 0.119293 MAX 0.166088 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16121.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16121.3 PRESSURE: 6197000 -75.0488 -54.6223 -10.9211 -54.622 -177.147 -89.1886 -10.9208 -89.1871 -117.595 GPRESSURE: 6197000 -16.4652 -49.7087 51.7995 -52.2378 -173.66 -84.2497 -86.1232 -144.693 -80.5298 PRESSAVG: 6197000 21.6301 21.0089 2.27825 21.0089 1.66357 13.8854 2.27824 13.8854 -22.1558 GPRESSAVG: 6197000 21.9079 20.8206 2.60911 20.8554 1.82079 13.6137 2.00053 14.1036 -22.1986 TIMING: 6197000 CPU: 16119.6, 0.00258239/step Wall: 16119.6, 0.00258239/step, 2.72801 hours remaining, 211.617188 MB of memory in use. ENERGY: 6197000 565.7079 1796.0649 1738.7951 100.8542 -211487.7234 18002.6605 0.0000 0.0000 34322.0293 -154961.6115 297.6584 -189283.6408 -154873.2511 300.4859 -123.2637 -90.2183 563492.8748 0.3793 0.5100 PRESSURE: 6198000 -158.099 34.4912 53.0712 34.4911 -196.062 23.7566 53.0702 23.7572 -29.6638 GPRESSURE: 6198000 -129.688 -16.5376 3.5413 54.9643 -118.647 3.87269 124.802 -10.7918 -52.9508 PRESSAVG: 6198000 -10.8906 -8.01086 0.901313 -8.01083 20.0187 -9.85877 0.901306 -9.8588 -13.6484 GPRESSAVG: 6198000 -10.8848 -7.86323 1.0734 -8.11161 19.7571 -9.77344 0.291523 -9.7157 -13.3902 TIMING: 6198000 CPU: 16122.1, 0.0025729/step Wall: 16122.1, 0.0025729/step, 2.71727 hours remaining, 211.617188 MB of memory in use. ENERGY: 6198000 567.9487 1830.5064 1757.5608 109.5205 -211459.1469 17676.3499 0.0000 0.0000 34605.9503 -154911.3103 300.1207 -189517.2606 -154814.9554 300.6114 -127.9417 -100.4285 561783.6661 -1.5068 -1.5059 PRESSURE: 6199000 -94.0156 16.7355 -98.6815 16.7357 -478.491 -123.057 -98.6806 -123.058 42.9853 GPRESSURE: 6199000 -31.0348 11.3876 -122.007 43.8102 -439.601 -124.493 -131.597 -81.7685 42.7706 PRESSAVG: 6199000 -22.6868 -19.506 21.6344 -19.506 34.3316 9.42592 21.6344 9.42592 -1.3537 GPRESSAVG: 6199000 -22.6683 -19.3881 21.9326 -19.9693 34.3899 9.4765 21.8891 9.08513 -1.49655 TIMING: 6199000 CPU: 16124.7, 0.00257817/step Wall: 16124.7, 0.00257817/step, 2.72212 hours remaining, 211.617188 MB of memory in use. ENERGY: 6199000 597.5237 1818.8928 1736.4180 92.4448 -211803.8832 17950.3740 0.0000 0.0000 34622.9373 -154985.2926 300.2681 -189608.2299 -154895.3053 300.6559 -176.5072 -142.6216 563526.4195 3.4304 3.4084 PRESSURE: 6200000 -306.488 -13.2988 10.8911 -13.2994 -0.325876 -66.6238 10.89 -66.6225 -33.733 GPRESSURE: 6200000 -265.862 -8.58329 -62.0528 13.8036 32.9828 -99.6768 109.51 31.1488 -9.92512 PRESSAVG: 6200000 20.8749 -14.7109 -5.53189 -14.7109 -26.9858 10.4372 -5.53189 10.4372 2.46724 GPRESSAVG: 6200000 21.0604 -15.1228 -6.11328 -14.5896 -27.1219 10.4171 -5.03466 10.5073 2.30095 TIMING: 6200000 CPU: 16127.3, 0.00257434/step Wall: 16127.3, 0.00257434/step, 2.71735 hours remaining, 211.617188 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: 6200000 585.4938 1762.4436 1715.3817 102.1593 -211796.6690 17973.9016 0.0000 0.0000 34644.9117 -155012.3772 300.4586 -189657.2889 -154912.9421 300.2390 -113.5158 -80.9349 562267.5664 -1.2146 -1.2535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6200000 WRITING COORDINATES TO DCD FILE MD.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 ============== 16131.3 LDB: ============== END OF LOAD BALANCING =============== 16131.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16131.3 LDB: ============= START OF LOAD BALANCING ============== 16131.6 LDB: Largest compute 5842 load 0.022714 is 19.1% of average load 0.119190 LDB: Average compute 0.001338 is 1.1% of average load 0.119190 LDB: TIME 16131.6 LOAD: AVG 0.11919 MAX 0.166324 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 16131.6 LOAD: AVG 0.11919 MAX 0.166324 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 16131.6 LOAD: AVG 0.11919 MAX 0.166324 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 16131.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16131.6 PRESSURE: 6201000 287.534 -154.905 -22.6741 -154.904 208.036 97.0172 -22.6746 97.0155 261.961 GPRESSURE: 6201000 341.038 -158.428 -53.3061 -134.692 186.342 160.503 -35.2382 82.1239 329.65 PRESSAVG: 6201000 -27.7882 -2.05494 -20.9784 -2.05495 -0.889202 -8.75329 -20.9784 -8.75332 14.3965 GPRESSAVG: 6201000 -27.7594 -1.61866 -20.5099 -2.16286 -0.843323 -9.62623 -21.2784 -8.55307 14.2948 TIMING: 6201000 CPU: 16129.9, 0.00260541/step Wall: 16129.9, 0.00260541/step, 2.74943 hours remaining, 210.839844 MB of memory in use. ENERGY: 6201000 590.2062 1781.1939 1710.9606 99.6633 -212763.5601 18610.5447 0.0000 0.0000 34732.1003 -155238.8910 301.2148 -189970.9913 -155139.8222 299.9242 252.5101 285.6768 559479.7826 -4.7603 -4.7693 PRESSURE: 6202000 223.549 10.1456 -56.7014 10.1448 87.7348 -14.9137 -56.701 -14.9122 361.603 GPRESSURE: 6202000 297.414 -109.715 -77.5547 47.8116 110.678 -86.9586 -51.6596 50.3302 367.31 PRESSAVG: 6202000 -51.3004 -11.6999 -7.34123 -11.6999 -13.611 10.5497 -7.34122 10.5497 24.5727 GPRESSAVG: 6202000 -51.4939 -12.0833 -7.39418 -11.5691 -13.8134 10.9694 -7.13116 10.7206 25.0212 TIMING: 6202000 CPU: 16132.5, 0.00257144/step Wall: 16132.5, 0.00257144/step, 2.71287 hours remaining, 210.839844 MB of memory in use. ENERGY: 6202000 589.7426 1754.9385 1729.6612 97.1741 -212969.3443 18688.4870 0.0000 0.0000 34759.2348 -155350.1060 301.4501 -190109.3408 -155268.7010 299.4553 224.2956 258.4673 561787.8787 -13.4462 -13.4287 PRESSURE: 6203000 -12.753 -111.895 6.77571 -111.895 109.871 193.735 6.77679 193.735 35.736 GPRESSURE: 6203000 83.1842 -152.28 19.099 -184.431 111.675 133.514 6.74511 289.309 50.6606 PRESSAVG: 6203000 -23.0504 -15.459 6.21044 -15.4591 1.7005 14.7257 6.21043 14.7257 2.33761 GPRESSAVG: 6203000 -22.6288 -15.4144 6.1715 -15.338 1.52864 14.8616 6.11738 15.3389 2.06912 TIMING: 6203000 CPU: 16135, 0.00257267/step Wall: 16135, 0.00257267/step, 2.71345 hours remaining, 210.839844 MB of memory in use. ENERGY: 6203000 591.4344 1785.8422 1707.3389 98.5765 -212837.6183 18510.5578 0.0000 0.0000 34323.3015 -155820.5669 297.6695 -190143.8684 -155727.6593 298.7374 44.2847 81.8399 562165.4139 -6.3374 -6.3437 PRESSURE: 6204000 -32.0441 74.036 72.9473 74.0366 -61.2976 119.786 72.9459 119.786 -108.814 GPRESSURE: 6204000 3.68866 96.5235 112.066 46.1901 -67.56 62.1169 61.4816 100.011 -47.7655 PRESSAVG: 6204000 6.81039 4.50312 -4.08732 4.50312 -14.0084 2.61007 -4.08733 2.61007 -9.72222 GPRESSAVG: 6204000 6.41371 4.82267 -4.1363 4.50943 -13.7001 2.85509 -3.95708 1.57218 -9.66002 TIMING: 6204000 CPU: 16137.6, 0.00257053/step Wall: 16137.6, 0.00257053/step, 2.71048 hours remaining, 210.839844 MB of memory in use. ENERGY: 6204000 592.2661 1768.5672 1731.3938 110.1396 -212826.6556 18462.0230 0.0000 0.0000 34657.6037 -155504.6621 300.5687 -190162.2658 -155405.6619 298.5870 -67.3851 -37.2123 563038.8438 -5.6401 -5.6488 LDB: ============= START OF LOAD BALANCING ============== 16141.6 LDB: ============== END OF LOAD BALANCING =============== 16141.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16141.6 LDB: ============= START OF LOAD BALANCING ============== 16141.9 LDB: Largest compute 5842 load 0.022899 is 19.2% of average load 0.119189 LDB: Average compute 0.001340 is 1.1% of average load 0.119189 LDB: TIME 16141.9 LOAD: AVG 0.119189 MAX 0.169431 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.512 MB LDB: TIME 16141.9 LOAD: AVG 0.119189 MAX 0.169431 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.512 MB LDB: TIME 16141.9 LOAD: AVG 0.119189 MAX 0.169431 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.512 MB LDB: ============== END OF LOAD BALANCING =============== 16141.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16141.9 PRESSURE: 6205000 369.966 47.0713 -175.691 47.0713 311.398 -153.844 -175.691 -153.845 149.719 GPRESSURE: 6205000 384.82 -32.9749 -126.568 50.9835 325.39 -110.059 -150.078 -115.543 216.174 PRESSAVG: 6205000 0.594965 21.9526 21.2339 21.9526 25.6345 -1.28112 21.2339 -1.28112 -7.1453 GPRESSAVG: 6205000 0.657606 22.2333 21.9193 21.8984 25.6709 -1.34429 21.0613 -1.31132 -7.27595 TIMING: 6205000 CPU: 16140.2, 0.0025954/step Wall: 16140.2, 0.0025954/step, 2.73598 hours remaining, 211.808594 MB of memory in use. ENERGY: 6205000 577.1761 1780.1259 1739.3363 113.2352 -212981.0065 18703.2443 0.0000 0.0000 34468.8658 -155599.0229 298.9319 -190067.8887 -155504.8746 298.9426 277.0277 308.7947 560360.8050 6.3614 6.3508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6205000 WRITING COORDINATES TO DCD FILE MD.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 -30.1857 -43.52 -73.0307 -43.5202 -66.9009 21.1612 -73.0308 21.1598 -288.329 GPRESSURE: 6206000 -13.0079 -12.3794 -120.096 -61.0741 -14.5317 13.3828 -16.5855 72.2998 -253.83 PRESSAVG: 6206000 -27.9743 7.36981 14.448 7.36983 11.816 -2.98379 14.448 -2.98375 31.8103 GPRESSAVG: 6206000 -27.9556 6.99407 13.7848 7.93032 11.5864 -2.97844 14.8742 -2.66174 31.6833 TIMING: 6206000 CPU: 16142.8, 0.00263655/step Wall: 16142.8, 0.00263655/step, 2.77863 hours remaining, 212.132812 MB of memory in use. ENERGY: 6206000 628.2233 1785.0351 1704.1803 104.4627 -212349.9295 18216.9605 0.0000 0.0000 34159.1673 -155751.9003 296.2460 -189911.0675 -155663.5789 298.4130 -128.4719 -93.7899 562046.7910 5.2174 5.1047 PRESSURE: 6207000 -193.261 53.5754 -91.6951 53.5749 -206.772 158.453 -91.695 158.453 119.53 GPRESSURE: 6207000 -156.018 47.654 -89.618 39.8281 -185.626 153.377 -189.931 132.327 160.506 PRESSAVG: 6207000 5.90669 29.7828 27.5641 29.7828 -3.30699 5.01795 27.5641 5.01795 2.77754 GPRESSAVG: 6207000 5.906 29.7507 27.929 29.6234 -3.13177 4.29859 27.5055 5.32774 2.87206 TIMING: 6207000 CPU: 16145.4, 0.00256988/step Wall: 16145.4, 0.00256988/step, 2.70766 hours remaining, 212.132812 MB of memory in use. ENERGY: 6207000 613.5341 1751.2789 1721.5323 98.9113 -212678.6237 18329.7565 0.0000 0.0000 34453.1057 -155710.5048 298.7952 -190163.6105 -155610.3769 298.5982 -93.5010 -60.3795 560234.7054 1.7924 1.8821 PRESSURE: 6208000 -243.56 -94.2296 228.415 -94.2298 -250.486 -14.6234 228.415 -14.6232 -291.761 GPRESSURE: 6208000 -190.072 -62.8614 265.621 -25.3561 -243.58 31.4731 155.951 -92.5838 -250.243 PRESSAVG: 6208000 -21.8664 -1.27592 43.723 -1.27591 -5.03545 -16.1035 43.723 -16.1035 33.5807 GPRESSAVG: 6208000 -21.6554 -1.11508 43.4679 -1.37198 -5.22039 -15.8891 43.3711 -16.709 33.7291 TIMING: 6208000 CPU: 16148, 0.0025675/step Wall: 16148, 0.0025675/step, 2.70443 hours remaining, 212.132812 MB of memory in use. ENERGY: 6208000 665.8619 1830.8819 1710.9915 103.5266 -212305.6546 18087.2292 0.0000 0.0000 34263.5222 -155643.6412 297.1510 -189907.1634 -155557.5750 298.8049 -261.9357 -227.9650 560676.4788 2.2263 2.2844 LDB: ============= START OF LOAD BALANCING ============== 16152 LDB: ============== END OF LOAD BALANCING =============== 16152 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16152 LDB: ============= START OF LOAD BALANCING ============== 16152.3 LDB: Largest compute 5842 load 0.023662 is 19.8% of average load 0.119211 LDB: Average compute 0.001337 is 1.1% of average load 0.119211 LDB: TIME 16152.3 LOAD: AVG 0.119211 MAX 0.167976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 16152.3 LOAD: AVG 0.119211 MAX 0.167976 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 16152.3 LOAD: AVG 0.119211 MAX 0.167976 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 16152.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16152.3 PRESSURE: 6209000 -107.006 -24.5613 202.841 -24.5622 24.2708 -82.2588 202.841 -82.259 170.648 GPRESSURE: 6209000 -56.9705 -134.247 141.338 35.9478 59.5748 -92.1144 185.666 -40.4401 203.689 PRESSAVG: 6209000 -47.6522 -12.2847 10.4532 -12.2847 38.7028 10.9649 10.4532 10.9648 5.89324 GPRESSAVG: 6209000 -47.5234 -12.0142 10.5375 -12.3398 38.6845 11.0894 10.6006 11.1914 5.76982 TIMING: 6209000 CPU: 16150.6, 0.00258876/step Wall: 16150.6, 0.00258876/step, 2.72611 hours remaining, 212.578125 MB of memory in use. ENERGY: 6209000 610.4139 1804.2246 1718.4734 106.1274 -212761.3040 18405.0330 0.0000 0.0000 34519.9016 -155597.1300 299.3745 -190117.0316 -155505.3929 298.6994 29.3041 68.7644 559981.4583 -1.0187 -1.0230 WRITING COORDINATES TO DCD FILE MD.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: 6210000 -95.9108 -54.4713 -98.0824 -54.4716 115.942 10.7372 -98.0814 10.735 -21.0719 GPRESSURE: 6210000 -50.0085 15.6284 -55.9423 -18.1718 154.089 70.4626 -104.092 -3.19088 2.78527 PRESSAVG: 6210000 -7.28942 -14.979 3.75176 -14.979 13.4936 0.988652 3.75178 0.988635 0.471244 GPRESSAVG: 6210000 -7.36723 -15.2346 3.52887 -15.0493 13.334 1.47405 3.80981 0.934933 0.693811 TIMING: 6210000 CPU: 16153.2, 0.00262105/step Wall: 16153.2, 0.00262105/step, 2.75938 hours remaining, 212.781250 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: 6210000 588.6209 1761.6426 1733.1830 115.1673 -212371.8346 18243.6619 0.0000 0.0000 34651.2794 -155278.2796 300.5139 -189929.5590 -155182.3619 299.1902 -0.3468 35.6219 561383.6772 2.2251 2.2202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6210000 PRESSURE: 6211000 30.1369 -14.0739 153.476 -14.0744 -5.05444 -123.27 153.476 -123.271 43.4722 GPRESSURE: 6211000 63.6719 -97.6559 175.83 5.2583 50.4983 -126.261 200.086 -149.574 54.3681 PRESSAVG: 6211000 -28.3026 -3.86132 17.3701 -3.86128 21.5998 -39.2952 17.3702 -39.2952 6.34 GPRESSAVG: 6211000 -27.9954 -3.86857 18.0255 -3.67325 21.7994 -39.2987 16.7797 -39.1103 6.09688 TIMING: 6211000 CPU: 16155.8, 0.00257606/step Wall: 16155.8, 0.00257606/step, 2.71131 hours remaining, 212.781250 MB of memory in use. ENERGY: 6211000 595.7373 1802.6384 1747.4567 100.1697 -212625.9337 18395.0388 0.0000 0.0000 34675.2568 -155309.6361 300.7218 -189984.8928 -155217.4363 299.5388 22.8516 56.1794 562857.6292 -0.1209 -0.0330 PRESSURE: 6212000 57.2019 -79.2856 110.349 -79.2854 181.576 -137.601 110.349 -137.601 -172.864 GPRESSURE: 6212000 85.9763 -1.02412 -45.783 -128.489 166.36 -94.0381 256.39 -169.268 -87.0971 PRESSAVG: 6212000 34.0606 -16.8434 -17.8804 -16.8434 -23.4986 10.7019 -17.8803 10.7018 -5.66906 GPRESSAVG: 6212000 34.1649 -16.7595 -18.334 -17.3325 -23.6976 10.7259 -17.2195 10.722 -5.41439 TIMING: 6212000 CPU: 16158.3, 0.00256903/step Wall: 16158.3, 0.00256903/step, 2.70319 hours remaining, 212.781250 MB of memory in use. ENERGY: 6212000 614.5142 1745.1118 1763.6746 92.4441 -212541.1569 18302.2327 0.0000 0.0000 34345.6544 -155677.5252 297.8633 -190023.1795 -155584.1375 299.0342 21.9712 55.0798 562151.0054 1.6310 1.6843 LDB: ============= START OF LOAD BALANCING ============== 16162.4 LDB: ============== END OF LOAD BALANCING =============== 16162.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16162.4 LDB: ============= START OF LOAD BALANCING ============== 16162.6 LDB: Largest compute 5842 load 0.023036 is 19.3% of average load 0.119201 LDB: Average compute 0.001340 is 1.1% of average load 0.119201 LDB: TIME 16162.6 LOAD: AVG 0.119201 MAX 0.166139 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 16162.6 LOAD: AVG 0.119201 MAX 0.166139 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 16162.6 LOAD: AVG 0.119201 MAX 0.166139 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: ============== END OF LOAD BALANCING =============== 16162.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16162.6 PRESSURE: 6213000 12.9876 -46.1934 91.2364 -46.1941 22.5743 -42.7747 91.2363 -42.7758 205.477 GPRESSURE: 6213000 75.5417 -55.3662 -17.3906 -53.89 72.6915 16.7751 114.746 -76.4123 198.183 PRESSAVG: 6213000 -37.2724 1.94754 -9.09785 1.94755 -5.45133 25.0242 -9.09784 25.0242 40.0162 GPRESSAVG: 6213000 -37.0205 1.97374 -8.79072 1.97279 -5.68989 25.4916 -9.3317 24.7889 40.1754 TIMING: 6213000 CPU: 16160.9, 0.00258632/step Wall: 16160.9, 0.00258632/step, 2.72066 hours remaining, 211.355469 MB of memory in use. ENERGY: 6213000 581.3500 1712.4707 1746.8649 104.4547 -213119.8232 18716.0109 0.0000 0.0000 34380.9154 -155877.7566 298.1691 -190258.6721 -155787.2662 297.9190 80.3463 115.4719 562316.7123 -0.9025 -0.8450 PRESSURE: 6214000 100.178 3.52416 -68.4066 3.52408 -135.174 -11.4021 -68.4069 -11.4041 73.8441 GPRESSURE: 6214000 86.8676 88.0583 -47.958 -9.04888 -73.8811 -41.28 -96.7891 84.1407 125.248 PRESSAVG: 6214000 -17.8717 19.4352 -6.03451 19.4352 6.92292 -4.20328 -6.0345 -4.2033 10.7527 GPRESSAVG: 6214000 -18.3128 19.7398 -6.12286 19.5376 7.29744 -4.70689 -5.91556 -3.91596 11.1234 TIMING: 6214000 CPU: 16163.5, 0.00257253/step Wall: 16163.5, 0.00257253/step, 2.70544 hours remaining, 211.355469 MB of memory in use. ENERGY: 6214000 634.8000 1703.8841 1734.1823 104.8203 -212508.8822 18294.4418 0.0000 0.0000 34408.1418 -155628.6121 298.4052 -190036.7539 -155533.5503 298.1765 12.9493 46.0783 562585.4122 -0.0654 0.0360 WRITING COORDINATES TO DCD FILE MD.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 -263.536 48.4036 109.078 48.4032 -44.8445 -73.1957 109.078 -73.1972 -104.344 GPRESSURE: 6215000 -186.436 -4.21619 58.3416 60.8829 -16.9333 -134.539 173.419 -74.8344 -101.376 PRESSAVG: 6215000 -10.3012 18.8906 26.5361 18.8906 1.05287 -16.2736 26.5361 -16.2736 14.9508 GPRESSAVG: 6215000 -9.90102 18.9788 26.3935 18.4896 0.98691 -15.9954 26.5515 -16.5177 14.6308 TIMING: 6215000 CPU: 16166.2, 0.00270851/step Wall: 16166.2, 0.00270851/step, 2.8477 hours remaining, 211.355469 MB of memory in use. ENERGY: 6215000 598.3044 1798.4243 1715.8131 97.6638 -212453.8465 18126.1390 0.0000 0.0000 34324.7174 -155792.7844 297.6817 -190117.5018 -155702.2122 298.4846 -137.5748 -101.5816 562490.4636 1.9008 1.9056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6215000 PRESSURE: 6216000 448.071 -105.88 83.0117 -105.881 102.998 -54.1623 83.0121 -54.1629 374.912 GPRESSURE: 6216000 444.972 -152.947 10.6573 -121.251 203.778 -2.23968 69.4368 -63.5473 388.816 PRESSAVG: 6216000 -12.6786 24.4743 11.3884 24.4742 -35.7128 3.43176 11.3885 3.43175 47.6899 GPRESSAVG: 6216000 -12.8127 24.1485 11.68 24.5527 -35.4647 3.31538 10.9025 3.62412 47.5987 TIMING: 6216000 CPU: 16168.8, 0.00257297/step Wall: 16168.8, 0.00257297/step, 2.70447 hours remaining, 211.355469 MB of memory in use. ENERGY: 6216000 624.0034 1731.7005 1729.6120 105.8347 -212955.0759 18631.5023 0.0000 0.0000 34513.0473 -155619.3756 299.3150 -190132.4229 -155522.9869 298.0758 308.6604 345.8553 558042.9518 -0.2338 -0.2262 LDB: ============= START OF LOAD BALANCING ============== 16172.8 LDB: ============== END OF LOAD BALANCING =============== 16172.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16172.8 LDB: ============= START OF LOAD BALANCING ============== 16173.1 LDB: Largest compute 5842 load 0.020948 is 17.6% of average load 0.119286 LDB: Average compute 0.001338 is 1.1% of average load 0.119286 LDB: TIME 16173.1 LOAD: AVG 0.119286 MAX 0.166697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.422 MB LDB: TIME 16173.1 LOAD: AVG 0.119286 MAX 0.166697 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: TIME 16173.1 LOAD: AVG 0.119286 MAX 0.166697 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: ============== END OF LOAD BALANCING =============== 16173.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16173.1 PRESSURE: 6217000 -216.662 0.199844 4.92063 0.20113 -72.8983 -125.412 4.92131 -125.413 -34.8518 GPRESSURE: 6217000 -176.066 -7.39916 39.8062 44.1176 -42.8511 -89.5483 -7.41588 -93.79 8.04588 PRESSAVG: 6217000 -15.0206 -4.68068 -18.6438 -4.68068 -19.846 -9.78226 -18.6439 -9.78224 24.963 GPRESSAVG: 6217000 -15.157 -4.79401 -18.7003 -4.37007 -19.7148 -9.60206 -18.3593 -9.48337 24.8859 TIMING: 6217000 CPU: 16171.4, 0.00258573/step Wall: 16171.4, 0.00258573/step, 2.71717 hours remaining, 211.554688 MB of memory in use. ENERGY: 6217000 597.4628 1777.9398 1740.9845 102.5961 -212472.0751 18175.1568 0.0000 0.0000 34658.0662 -155419.8689 300.5727 -190077.9350 -155331.7308 299.1281 -108.1373 -70.2905 561280.6806 -3.3012 -3.3286 PRESSURE: 6218000 252.863 -58.8893 -1.28009 -58.8885 -130.991 -56.3585 -1.2793 -56.3584 27.9705 GPRESSURE: 6218000 280.44 -62.3217 46.0974 -48.3156 -101.836 -49.3723 -56.5375 42.543 60.7824 PRESSAVG: 6218000 24.0831 37.5158 13.3365 37.5158 29.2114 -15.1052 13.3365 -15.1052 -49.83 GPRESSAVG: 6218000 24.2274 37.3219 13.4112 37.8227 29.0084 -14.9664 13.2464 -15.2766 -49.7553 TIMING: 6218000 CPU: 16173.9, 0.00256723/step Wall: 16173.9, 0.00256723/step, 2.69702 hours remaining, 211.625000 MB of memory in use. ENERGY: 6218000 620.9390 1800.3560 1719.3330 102.7390 -212661.7973 18471.1748 0.0000 0.0000 34321.2263 -155626.0293 297.6515 -189947.2556 -155533.5954 299.6184 49.9477 79.7953 561397.5130 1.1548 1.1602 PRESSURE: 6219000 -223.155 21.5042 17.6288 21.5034 136.145 98.9263 17.6291 98.9268 -68.2672 GPRESSURE: 6219000 -161.508 15.6285 -46.607 54.0266 171.959 35.8356 65.0098 180.068 -79.5236 PRESSAVG: 6219000 21.8874 -12.8515 -1.94966 -12.8516 -23.8281 3.51479 -1.94969 3.5148 27.8411 GPRESSAVG: 6219000 21.7341 -12.7708 -2.11499 -13.1419 -23.9547 3.81472 -1.8356 3.28446 27.9442 TIMING: 6219000 CPU: 16176.5, 0.00256748/step Wall: 16176.5, 0.00256748/step, 2.69657 hours remaining, 211.625000 MB of memory in use. ENERGY: 6219000 610.2925 1784.7954 1721.0321 98.6496 -212543.7088 18330.2186 0.0000 0.0000 34407.9091 -155590.8116 298.4032 -189998.7207 -155489.7506 298.6020 -51.7593 -23.0245 561728.6397 8.6335 8.5745 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 6220000 127.429 -42.4724 89.5838 -42.4719 66.4014 242.674 89.5838 242.674 -117.446 GPRESSURE: 6220000 171.263 -57.217 81.2081 -81.4576 125.485 276.752 44.319 163.375 -117.193 PRESSAVG: 6220000 -30.4733 -60.7884 -7.99271 -60.7883 28.7216 2.34148 -7.99268 2.34148 4.52602 GPRESSAVG: 6220000 -30.2099 -60.8674 -7.92061 -60.7946 28.779 2.27921 -8.1287 2.01679 4.13393 TIMING: 6220000 CPU: 16179.1, 0.00263543/step Wall: 16179.1, 0.00263543/step, 2.7672 hours remaining, 211.625000 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: 6220000 616.9038 1763.6577 1736.3778 108.0362 -212705.6778 18400.3144 0.0000 0.0000 34356.0440 -155724.3438 297.9534 -190080.3878 -155630.2297 298.5365 25.4615 59.8516 560311.6549 0.9248 0.9010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6220000 LDB: ============= START OF LOAD BALANCING ============== 16183.2 LDB: ============== END OF LOAD BALANCING =============== 16183.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16183.2 LDB: ============= START OF LOAD BALANCING ============== 16183.4 LDB: Largest compute 5842 load 0.021675 is 18.2% of average load 0.119284 LDB: Average compute 0.001341 is 1.1% of average load 0.119284 LDB: TIME 16183.4 LOAD: AVG 0.119284 MAX 0.166192 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 16183.4 LOAD: AVG 0.119284 MAX 0.166192 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 16183.4 LOAD: AVG 0.119284 MAX 0.166192 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: ============== END OF LOAD BALANCING =============== 16183.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16183.4 PRESSURE: 6221000 -36.8097 12.9943 20.8757 12.9932 -90.6647 -120.318 20.8756 -120.32 -165.985 GPRESSURE: 6221000 -59.671 -3.23312 -41.2441 18.6679 18.8422 -160.495 5.06417 -9.63576 -158.368 PRESSAVG: 6221000 0.738089 -2.29182 2.20026 -2.29181 -7.47764 11.9216 2.2003 11.9216 -5.98977 GPRESSAVG: 6221000 0.598563 -2.45705 2.64648 -2.36246 -7.76756 11.33 2.35911 11.7486 -5.8523 TIMING: 6221000 CPU: 16181.7, 0.00259053/step Wall: 16181.7, 0.00259053/step, 2.71934 hours remaining, 211.554688 MB of memory in use. ENERGY: 6221000 644.7280 1788.8925 1719.0911 94.5166 -212520.2317 18269.6371 0.0000 0.0000 34167.9260 -155835.4405 296.3220 -190003.3665 -155738.4896 297.8469 -97.8196 -66.3988 561403.3422 -4.2431 -4.3404 PRESSURE: 6222000 -102.197 36.654 20.8052 36.654 145.55 -17.9048 20.8049 -17.9034 147.719 GPRESSURE: 6222000 -108.212 57.7797 -24.3769 52.0674 200.532 -61.1776 -17.0633 -69.1525 198.344 PRESSAVG: 6222000 -2.3455 2.62057 -16.2627 2.62056 31.7992 1.16045 -16.2627 1.16041 -36.7988 GPRESSAVG: 6222000 -2.35376 2.60363 -16.5268 2.86563 31.9734 1.9821 -16.2751 1.23782 -37.0096 TIMING: 6222000 CPU: 16184.3, 0.00257286/step Wall: 16184.3, 0.00257286/step, 2.70007 hours remaining, 211.554688 MB of memory in use. ENERGY: 6222000 610.2550 1801.6961 1730.8688 97.4084 -212544.3954 18449.0055 0.0000 0.0000 34387.7423 -155467.4193 298.2283 -189855.1616 -155376.6909 298.5282 63.6909 96.8880 561505.5629 -2.4484 -2.4633 PRESSURE: 6223000 -103.475 23.7315 55.2185 23.7313 -16.8182 202.317 55.2197 202.317 -102.483 GPRESSURE: 6223000 -92.6597 -38.4286 79.1715 17.057 27.8898 76.7604 15.9855 218.939 -41.8932 PRESSAVG: 6223000 -22.691 0.762919 25.2112 0.762903 19.4093 -11.5633 25.2112 -11.5633 17.7788 GPRESSAVG: 6223000 -22.8765 0.792575 24.9252 0.547551 19.4839 -11.8862 25.6677 -11.1789 17.8123 TIMING: 6223000 CPU: 16186.9, 0.00257204/step Wall: 16186.9, 0.00257204/step, 2.6985 hours remaining, 211.554688 MB of memory in use. ENERGY: 6223000 580.4993 1846.5176 1713.3248 90.6509 -212040.6772 18126.8660 0.0000 0.0000 34247.5011 -155435.3175 297.0121 -189682.8186 -155340.6166 299.2420 -74.2587 -35.5543 562465.5288 4.8324 4.8066 PRESSURE: 6224000 185.559 16.1471 82.3742 16.146 7.94462 13.9659 82.373 13.9665 291.858 GPRESSURE: 6224000 169.5 -1.80568 109.679 41.7164 82.2347 86.5773 21.9081 1.4329 335.679 PRESSAVG: 6224000 -7.60171 17.1955 33.408 17.1955 2.92536 12.437 33.4081 12.437 3.60402 GPRESSAVG: 6224000 -7.5117 17.2025 33.3781 16.9508 2.82161 12.4501 33.2053 12.3339 3.45845 TIMING: 6224000 CPU: 16189.4, 0.00256911/step Wall: 16189.4, 0.00256911/step, 2.69471 hours remaining, 211.554688 MB of memory in use. ENERGY: 6224000 609.8264 1877.9626 1734.9728 97.2576 -212493.5727 18579.1624 0.0000 0.0000 34548.3663 -155046.0245 299.6213 -189594.3909 -154953.2931 299.6748 161.7873 195.8048 562321.4241 -0.3574 -0.4105 LDB: ============= START OF LOAD BALANCING ============== 16193.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16193.5 LDB: =============== DONE WITH MIGRATION ================ 16193.5 LDB: ============= START OF LOAD BALANCING ============== 16193.7 LDB: Largest compute 5842 load 0.023406 is 19.6% of average load 0.119201 LDB: Average compute 0.001338 is 1.1% of average load 0.119201 LDB: TIME 16193.7 LOAD: AVG 0.119201 MAX 0.168536 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 16193.7 LOAD: AVG 0.119201 MAX 0.168536 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 16193.7 LOAD: AVG 0.119201 MAX 0.168536 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16193.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16193.7 PRESSURE: 6225000 -125.465 25.3422 -1.13737 25.3425 -135.138 66.0777 -1.13744 66.0781 -17.6594 GPRESSURE: 6225000 -29.4163 78.145 37.2672 16.5742 -142.93 28.4757 -22.8644 49.3669 -4.23198 PRESSAVG: 6225000 -7.47106 -21.5215 6.97923 -21.5215 -15.3016 19.8819 6.97921 19.8819 42.1456 GPRESSAVG: 6225000 -7.41413 -21.4224 6.93181 -21.47 -15.2376 19.7638 7.05952 19.6487 42.2288 TIMING: 6225000 CPU: 16192, 0.00259739/step Wall: 16192, 0.00259739/step, 2.72365 hours remaining, 210.273438 MB of memory in use. ENERGY: 6225000 590.3616 1719.6455 1708.2005 90.8723 -211919.2412 18002.2267 0.0000 0.0000 34868.3419 -154939.5927 302.3963 -189807.9346 -154838.4820 300.2398 -92.7541 -58.8596 562115.4949 6.4576 6.5257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6225000 WRITING COORDINATES TO DCD FILE MD.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 -162.739 -199.263 -127.036 -199.264 118.177 248.001 -127.035 248.002 -161.888 GPRESSURE: 6226000 -132.112 -125.11 -202.268 -239.699 148.479 203.187 -37.5033 185.301 -118.099 PRESSAVG: 6226000 -25.6032 -35.0655 -4.10043 -35.0655 14.7974 7.60195 -4.10043 7.60195 25.7685 GPRESSAVG: 6226000 -25.3273 -35.22 -4.27518 -34.4374 14.779 7.76738 -3.86315 7.37484 25.5708 TIMING: 6226000 CPU: 16194.9, 0.00292315/step Wall: 16194.9, 0.00292315/step, 3.06444 hours remaining, 210.402344 MB of memory in use. ENERGY: 6226000 602.3550 1774.8805 1733.4614 107.1103 -211713.4297 18154.2762 0.0000 0.0000 34564.3277 -154777.0185 299.7598 -189341.3462 -154682.7862 300.0769 -68.8168 -33.9104 564206.4865 4.9875 5.0075 PRESSURE: 6227000 82.9801 -241.374 66.0838 -241.373 -95.9076 -165.014 66.0843 -165.013 -220.189 GPRESSURE: 6227000 41.8063 -287.043 95.9117 -181.24 -39.0035 -271.716 58.3114 -170.319 -128.332 PRESSAVG: 6227000 -1.80761 -10.7954 17.2106 -10.7953 39.5932 -24.5782 17.2106 -24.5782 -19.0491 GPRESSAVG: 6227000 -2.01955 -11.0548 17.2047 -11.283 39.8696 -24.3685 17.3775 -24.2155 -19.076 TIMING: 6227000 CPU: 16197.5, 0.00257793/step Wall: 16197.5, 0.00257793/step, 2.70181 hours remaining, 210.402344 MB of memory in use. ENERGY: 6227000 589.6232 1749.8531 1715.4202 94.8824 -212093.2076 18104.5662 0.0000 0.0000 34616.9352 -155221.9272 300.2160 -189838.8624 -155126.8850 299.8931 -77.7056 -41.8431 562609.3855 6.2455 6.2580 PRESSURE: 6228000 212.402 -120.158 -57.8806 -120.158 116.175 59.6649 -57.8802 59.6635 110.075 GPRESSURE: 6228000 246.217 -74.6679 -165.585 -120.056 173.588 35.1607 -14.2536 81.9481 132.572 PRESSAVG: 6228000 20.1229 -4.73676 -20.109 -4.73673 -11.7964 -7.63968 -20.109 -7.63972 -18.9585 GPRESSAVG: 6228000 20.48 -4.23536 -20.5097 -4.91062 -12.3049 -7.91597 -20.0472 -7.80854 -18.81 TIMING: 6228000 CPU: 16200.1, 0.00258386/step Wall: 16200.1, 0.00258386/step, 2.70731 hours remaining, 210.402344 MB of memory in use. ENERGY: 6228000 613.4684 1762.7425 1713.0742 99.5976 -212707.4141 18543.4593 0.0000 0.0000 34688.5000 -155286.5722 300.8367 -189975.0723 -155198.0236 299.2166 146.2172 184.1258 560438.4830 -3.5440 -3.5450 LDB: ============= START OF LOAD BALANCING ============== 16204.1 LDB: ============== END OF LOAD BALANCING =============== 16204.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16204.1 LDB: ============= START OF LOAD BALANCING ============== 16204.4 LDB: Largest compute 5842 load 0.022744 is 19.1% of average load 0.119262 LDB: Average compute 0.001344 is 1.1% of average load 0.119262 LDB: TIME 16204.4 LOAD: AVG 0.119262 MAX 0.166616 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 16204.4 LOAD: AVG 0.119262 MAX 0.166616 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: TIME 16204.4 LOAD: AVG 0.119262 MAX 0.166616 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: ============== END OF LOAD BALANCING =============== 16204.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16204.4 PRESSURE: 6229000 -119.929 -80.4246 21.4079 -80.4252 -76.8326 135.421 21.4085 135.421 -48.0784 GPRESSURE: 6229000 -77.6832 -144.422 23.5251 -148.252 -59.364 136.623 37.5316 98.8175 -17.3954 PRESSAVG: 6229000 -12.1911 -0.839156 -8.76317 -0.839178 23.9689 5.75528 -8.76314 5.75527 7.43036 GPRESSAVG: 6229000 -12.3123 -1.18784 -8.40092 -0.847605 24.1928 5.34489 -9.29787 5.68131 7.37035 TIMING: 6229000 CPU: 16202.7, 0.00258601/step Wall: 16202.7, 0.00258601/step, 2.70885 hours remaining, 210.785156 MB of memory in use. ENERGY: 6229000 605.3493 1774.5497 1713.8717 99.5844 -212098.3007 18121.0364 0.0000 0.0000 34297.9308 -155485.9785 297.4494 -189783.9092 -155386.2771 299.1801 -81.6134 -51.4808 563037.8984 6.4027 6.4170 PRESSURE: 6230000 139.75 106.135 78.0554 106.136 -44.9023 -159.633 78.0548 -159.633 -23.8795 GPRESSURE: 6230000 168.963 123.457 62.8107 183.478 -39.1285 -126.804 115.035 -108.439 29.3845 PRESSAVG: 6230000 -21.5609 -9.22452 16.9727 -9.22445 -8.56921 5.32593 16.9727 5.32594 17.03 GPRESSAVG: 6230000 -21.6598 -8.91845 16.5107 -9.28346 -8.51056 5.86449 17.2099 5.53471 16.7751 TIMING: 6230000 CPU: 16205.3, 0.00257781/step Wall: 16205.3, 0.00257781/step, 2.69954 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: 6230000 607.5537 1710.3879 1720.5528 98.9303 -212696.7100 18483.9470 0.0000 0.0000 34545.1139 -155530.2243 299.5931 -190075.3382 -155438.6919 299.0411 23.6560 53.0728 562341.7956 -4.3667 -4.4651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6230000 WRITING COORDINATES TO DCD FILE MD.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 -35.311 31.3881 57.5089 31.3876 118.067 0.879892 57.5081 0.879221 -220.736 GPRESSURE: 6231000 -2.28277 31.9142 58.5154 12.2945 150.072 5.82746 1.30079 34.4164 -186.033 PRESSAVG: 6231000 -37.9491 -9.58182 11.7616 -9.58177 -6.5976 18.0414 11.7616 18.0414 42.7317 GPRESSAVG: 6231000 -38.265 -9.68497 11.4256 -9.73163 -6.42132 18.2744 11.8515 17.9316 42.9547 TIMING: 6231000 CPU: 16207.9, 0.00258972/step Wall: 16207.9, 0.00258972/step, 2.7113 hours remaining, 210.785156 MB of memory in use. ENERGY: 6231000 639.1895 1751.8266 1739.8966 96.3578 -212480.5897 18417.6561 0.0000 0.0000 34323.0650 -155512.5983 297.6674 -189835.6633 -155429.2728 298.7011 -45.9934 -12.7479 562630.4140 -0.6050 -0.5772 PRESSURE: 6232000 -67.3914 6.73986 81.5567 6.73975 -194.124 20.169 81.5575 20.169 -131.535 GPRESSURE: 6232000 -79.7491 -32.5031 -49.3661 75.0929 -64.9733 -20.1783 157.227 5.43157 -156.482 PRESSAVG: 6232000 23.8801 21.5961 -2.41849 21.5961 -36.1073 -19.3228 -2.41847 -19.3228 16.6212 GPRESSAVG: 6232000 23.9402 21.3617 -2.49298 21.5365 -36.0153 -19.4299 -2.72843 -19.7822 16.3097 TIMING: 6232000 CPU: 16210.4, 0.00257461/step Wall: 16210.4, 0.00257461/step, 2.69476 hours remaining, 210.785156 MB of memory in use. ENERGY: 6232000 566.3446 1790.4943 1723.6275 91.1276 -212000.2800 17928.8052 0.0000 0.0000 34653.0350 -155246.8459 300.5291 -189899.8809 -155153.6896 299.0673 -131.0167 -100.4015 562123.0434 1.4647 1.4115 LDB: ============= START OF LOAD BALANCING ============== 16214.5 LDB: ============== END OF LOAD BALANCING =============== 16214.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16214.5 LDB: ============= START OF LOAD BALANCING ============== 16214.7 LDB: Largest compute 5842 load 0.023794 is 20.0% of average load 0.119188 LDB: Average compute 0.001344 is 1.1% of average load 0.119188 LDB: TIME 16214.7 LOAD: AVG 0.119188 MAX 0.167826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.348 MB LDB: TIME 16214.7 LOAD: AVG 0.119188 MAX 0.167826 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.492 MB LDB: TIME 16214.7 LOAD: AVG 0.119188 MAX 0.167826 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.492 MB LDB: ============== END OF LOAD BALANCING =============== 16214.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16214.7 PRESSURE: 6233000 -251.249 45.2887 67.5133 45.2878 73.6399 169.483 67.5143 169.481 41.7695 GPRESSURE: 6233000 -197.359 38.9928 144.456 111.784 96.4272 128.903 60.0254 170.038 71.3267 PRESSAVG: 6233000 -41.6134 -5.89816 21.2628 -5.89818 25.1509 22.7955 21.2628 22.7955 26.6205 GPRESSAVG: 6233000 -41.7377 -6.07879 21.8341 -5.86307 24.94 22.6188 20.9218 23.2511 26.8897 TIMING: 6233000 CPU: 16213, 0.00258841/step Wall: 16213, 0.00258841/step, 2.70849 hours remaining, 211.414062 MB of memory in use. ENERGY: 6233000 612.5163 1777.1169 1714.6442 119.0236 -212206.0836 18269.7433 0.0000 0.0000 34444.6965 -155268.3428 298.7223 -189713.0392 -155177.6249 299.4784 -45.2798 -9.8683 561979.0129 3.3860 3.3640 PRESSURE: 6234000 105.817 4.72466 -86.6302 4.72662 117.286 30.2261 -86.6294 30.2255 -198.728 GPRESSURE: 6234000 83.2779 20.3597 -48.6291 25.0263 150.985 62.5523 -70.4873 -30.1534 -109.592 PRESSAVG: 6234000 -50.9212 13.7236 16.9751 13.7236 34.1229 2.88228 16.9752 2.88224 -2.76976 GPRESSAVG: 6234000 -51.0278 13.9742 16.3947 13.6166 34.3086 2.8512 17.7326 2.64296 -2.82149 TIMING: 6234000 CPU: 16215.6, 0.00256956/step Wall: 16215.6, 0.00256956/step, 2.68805 hours remaining, 211.414062 MB of memory in use. ENERGY: 6234000 602.8961 1760.2114 1712.6905 86.4350 -212599.7696 18420.2219 0.0000 0.0000 34492.6635 -155524.6513 299.1383 -190017.3148 -155433.4193 298.7856 8.1254 41.5571 563365.0068 -6.5227 -6.5136 PRESSURE: 6235000 -208.419 -19.5697 59.2529 -19.5703 73.5236 97.9466 59.2529 97.9454 -231.051 GPRESSURE: 6235000 -193.452 10.7824 102.558 -65.3245 85.413 125.068 97.2318 51.1666 -174.181 PRESSAVG: 6235000 3.8659 5.85424 7.23546 5.85422 -19.5137 10.6832 7.23547 10.6832 3.62593 GPRESSAVG: 6235000 3.56352 5.16909 8.18874 6.26965 -19.5591 10.7538 6.97729 10.9295 3.97421 TIMING: 6235000 CPU: 16218.2, 0.00257521/step Wall: 16218.2, 0.00257521/step, 2.69324 hours remaining, 211.414062 MB of memory in use. ENERGY: 6235000 632.3219 1750.5574 1767.6794 102.1861 -212310.6572 18166.4243 0.0000 0.0000 34241.6143 -155649.8737 296.9610 -189891.4880 -155555.5731 298.7155 -121.9823 -94.0733 561228.8292 -4.0073 -4.0071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6235000 WRITING COORDINATES TO DCD FILE MD.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 -34.7338 -90.5561 188.92 -90.5558 -212.994 81.69 188.919 81.6899 -108.604 GPRESSURE: 6236000 4.26718 -110.287 276.298 -83.5705 -219.572 146.191 50.5217 43.375 -38.7709 PRESSAVG: 6236000 -1.67306 -11.3812 -0.184172 -11.3812 12.2048 -4.92441 -0.184192 -4.92442 -6.94053 GPRESSAVG: 6236000 -1.20573 -11.2866 -0.598572 -11.5498 12.1245 -4.8682 -0.16376 -5.32901 -7.25215 TIMING: 6236000 CPU: 16221.5, 0.00333661/step Wall: 16221.5, 0.00333661/step, 3.48862 hours remaining, 211.414062 MB of memory in use. ENERGY: 6236000 631.6387 1747.7443 1726.7267 100.8293 -212334.1385 18126.9754 0.0000 0.0000 34380.0145 -155620.2097 298.1613 -190000.2242 -155521.4848 298.0893 -118.7776 -84.6919 561440.5664 1.1971 1.2222 LDB: ============= START OF LOAD BALANCING ============== 16225.5 LDB: ============== END OF LOAD BALANCING =============== 16225.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16225.5 LDB: ============= START OF LOAD BALANCING ============== 16225.8 LDB: Largest compute 5842 load 0.022611 is 19.0% of average load 0.119198 LDB: Average compute 0.001338 is 1.1% of average load 0.119198 LDB: TIME 16225.8 LOAD: AVG 0.119198 MAX 0.167549 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.988 MB LDB: TIME 16225.8 LOAD: AVG 0.119198 MAX 0.167549 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.191 MB LDB: TIME 16225.8 LOAD: AVG 0.119198 MAX 0.167549 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.191 MB LDB: ============== END OF LOAD BALANCING =============== 16225.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16225.8 PRESSURE: 6237000 112.33 2.88197 8.02707 2.88319 30.8567 91.954 8.02785 91.9538 -83.4542 GPRESSURE: 6237000 145.375 76.8992 27.284 -93.9276 89.2289 44.8015 -58.5705 84.0488 -72.9744 PRESSAVG: 6237000 23.9535 5.55278 -12.4763 5.55279 -23.5589 4.34646 -12.4763 4.34651 11.6577 GPRESSAVG: 6237000 23.8148 5.93261 -12.32 5.44576 -23.365 3.93671 -12.6775 4.19288 11.7097 TIMING: 6237000 CPU: 16224.1, 0.00259805/step Wall: 16224.1, 0.00259805/step, 2.71569 hours remaining, 210.441406 MB of memory in use. ENERGY: 6237000 637.3222 1851.5745 1701.5738 99.8764 -212714.0751 18344.8843 0.0000 0.0000 34343.5431 -155735.3008 297.8450 -190078.8439 -155640.1158 298.1756 19.9109 53.8765 560111.9352 4.0174 4.0532 PRESSURE: 6238000 175.925 45.3854 166.303 45.3846 48.5459 -111.198 166.303 -111.196 396.838 GPRESSURE: 6238000 206.765 36.6753 132.725 32.0974 111.407 -88.5534 163.548 -85.1928 396.561 PRESSAVG: 6238000 -17.4844 -15.2873 -16.0757 -15.2872 8.84653 1.72507 -16.0757 1.72507 16.2979 GPRESSAVG: 6238000 -17.4888 -15.6725 -16.3695 -14.8125 8.94308 1.57687 -15.807 2.23365 16.538 TIMING: 6238000 CPU: 16226.7, 0.00257995/step Wall: 16226.7, 0.00257995/step, 2.69604 hours remaining, 210.441406 MB of memory in use. ENERGY: 6238000 645.8306 1845.4818 1727.1545 99.4258 -213139.2484 18801.6586 0.0000 0.0000 34587.7298 -155431.9673 299.9627 -190019.6971 -155347.8595 299.0421 207.1028 238.2443 560750.1064 2.5533 2.6641 PRESSURE: 6239000 -97.8825 140.964 118.96 140.963 -20.8723 -58.6036 118.96 -58.6045 4.17848 GPRESSURE: 6239000 -107.534 136.528 48.5371 210.544 62.5323 -33.9195 44.5415 -7.28167 21.3137 PRESSAVG: 6239000 -36.2188 -29.5652 6.051 -29.5651 26.1485 -26.2592 6.05094 -26.2592 12.3547 GPRESSAVG: 6239000 -35.6519 -29.1993 5.93699 -30.0059 25.7773 -25.9763 6.30786 -26.6065 12.1884 TIMING: 6239000 CPU: 16229.3, 0.00257055/step Wall: 16229.3, 0.00257055/step, 2.68551 hours remaining, 210.441406 MB of memory in use. ENERGY: 6239000 578.1716 1812.4418 1719.4157 100.0346 -212328.5671 18134.0322 0.0000 0.0000 34539.0857 -155445.3856 299.5409 -189984.4712 -155354.5556 299.3852 -38.1921 -7.8959 560604.0031 0.7615 0.7713 PRESSURE: 6240000 -145.593 -81.7548 -110.761 -81.7558 -181.343 111.192 -110.762 111.193 -232.857 GPRESSURE: 6240000 -77.5587 -20.6814 -48.3595 -10.3994 -171.379 53.41 -98.9295 77.9371 -215.181 PRESSAVG: 6240000 54.6933 5.85372 -5.81694 5.85371 -55.6958 -18.9857 -5.81695 -18.9857 13.0718 GPRESSAVG: 6240000 54.4201 5.70011 -5.2835 6.14927 -55.559 -19.2249 -6.29274 -19.4099 13.1039 TIMING: 6240000 CPU: 16231.8, 0.00257701/step Wall: 16231.8, 0.00257701/step, 2.69154 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: 6240000 578.2743 1793.8069 1701.4417 98.7161 -211939.4282 17811.0503 0.0000 0.0000 34322.8888 -155633.2500 297.6659 -189956.1388 -155532.0667 298.8934 -186.5976 -154.7062 562493.2347 4.0231 3.9884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6240000 WRITING COORDINATES TO DCD FILE MD.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 ============== 16235.9 LDB: ============== END OF LOAD BALANCING =============== 16235.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16235.9 LDB: ============= START OF LOAD BALANCING ============== 16236.2 LDB: Largest compute 5842 load 0.023266 is 19.5% of average load 0.119303 LDB: Average compute 0.001337 is 1.1% of average load 0.119303 LDB: TIME 16236.2 LOAD: AVG 0.119303 MAX 0.167831 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.242 MB LDB: TIME 16236.2 LOAD: AVG 0.119303 MAX 0.167831 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: TIME 16236.2 LOAD: AVG 0.119303 MAX 0.167831 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16236.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16236.2 PRESSURE: 6241000 162.645 -89.2932 18.315 -89.2922 359.805 124.938 18.3151 124.94 26.3855 GPRESSURE: 6241000 226.808 -70.6669 36.2633 -15.673 325.951 40.37 81.8192 210.929 90.5693 PRESSAVG: 6241000 -8.13527 2.89994 -21.402 2.89993 15.2964 15.982 -21.402 15.982 6.48675 GPRESSAVG: 6241000 -8.0718 3.40421 -21.4218 2.3361 15.1077 15.7097 -21.0972 16.4079 6.66474 TIMING: 6241000 CPU: 16234.5, 0.00263121/step Wall: 16234.5, 0.00263121/step, 2.74742 hours remaining, 211.347656 MB of memory in use. ENERGY: 6241000 638.8464 1789.0107 1724.9675 83.9898 -212491.4036 18483.6276 0.0000 0.0000 34451.0578 -155319.9037 298.7774 -189770.9615 -155226.8596 298.8401 182.9449 214.4428 560878.7286 4.5493 4.5669 PRESSURE: 6242000 -39.8837 3.78749 50.1993 3.78696 -286.682 120.182 50.198 120.182 -200.773 GPRESSURE: 6242000 -43.3101 -10.7281 115.424 11.6095 -173.851 154.119 -17.8376 75.2873 -201.118 PRESSAVG: 6242000 15.4504 -4.67332 -8.14272 -4.67333 -14.8049 14.4717 -8.14268 14.4717 4.4045 GPRESSAVG: 6242000 15.5487 -4.9126 -8.04706 -4.26511 -14.5108 14.9401 -8.3346 14.2569 3.97653 TIMING: 6242000 CPU: 16237, 0.00257175/step Wall: 16237, 0.00257175/step, 2.68463 hours remaining, 211.417969 MB of memory in use. ENERGY: 6242000 613.1502 1787.4935 1723.2998 99.4319 -212091.1884 18116.0882 0.0000 0.0000 34639.1674 -155112.5573 300.4088 -189751.7247 -155015.6050 299.8932 -175.7795 -139.4265 563600.4500 1.6833 1.6715 PRESSURE: 6243000 -37.5949 38.7323 -38.4126 38.7317 241.016 130.212 -38.4133 130.213 84.5269 GPRESSURE: 6243000 40.6526 91.0889 -64.8842 2.63339 244.923 186.373 -47.4859 -13.8966 96.5323 PRESSAVG: 6243000 -0.326497 -13.7371 -30.7566 -13.7371 24.4494 -16.9175 -30.7565 -16.9175 -18.0487 GPRESSAVG: 6243000 -0.31611 -13.9431 -30.7676 -13.4911 24.1588 -17.0973 -30.5891 -16.9981 -17.7603 TIMING: 6243000 CPU: 16239.6, 0.00257837/step Wall: 16239.6, 0.00257837/step, 2.69082 hours remaining, 211.417969 MB of memory in use. ENERGY: 6243000 632.9106 1792.3628 1736.4318 97.8270 -212299.2184 18409.7512 0.0000 0.0000 34325.9018 -155304.0332 297.6920 -189629.9350 -155221.3861 300.0306 95.9827 127.3694 560461.3047 2.0247 2.0275 PRESSURE: 6244000 -348.63 57.5812 -21.4436 57.5809 -227.68 -64.0353 -21.4444 -64.0354 -360.507 GPRESSURE: 6244000 -303.124 43.0961 15.999 -19.1718 -195.796 22.2405 -57.8385 -127.372 -331.014 PRESSAVG: 6244000 -14.9937 15.8832 -12.2279 15.8832 13.4986 17.3227 -12.2279 17.3226 2.82253 GPRESSAVG: 6244000 -15.1228 16.0529 -12.2312 15.8451 13.1549 17.3922 -12.1847 17.3483 3.0836 TIMING: 6244000 CPU: 16242.2, 0.00257488/step Wall: 16242.2, 0.00257488/step, 2.68646 hours remaining, 211.417969 MB of memory in use. ENERGY: 6244000 604.6683 1797.1756 1723.3861 102.1527 -212111.5965 17864.4141 0.0000 0.0000 34680.8913 -155338.9084 300.7707 -190019.7997 -155238.5763 299.2469 -312.2721 -276.6445 561849.1689 0.4425 0.3719 LDB: ============= START OF LOAD BALANCING ============== 16246.2 LDB: ============== END OF LOAD BALANCING =============== 16246.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16246.2 LDB: ============= START OF LOAD BALANCING ============== 16246.5 LDB: Largest compute 5842 load 0.022037 is 18.5% of average load 0.119270 LDB: Average compute 0.001339 is 1.1% of average load 0.119270 LDB: TIME 16246.5 LOAD: AVG 0.11927 MAX 0.165375 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.469 MB LDB: TIME 16246.5 LOAD: AVG 0.11927 MAX 0.165375 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.672 MB LDB: TIME 16246.5 LOAD: AVG 0.11927 MAX 0.165375 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.672 MB LDB: ============== END OF LOAD BALANCING =============== 16246.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16246.5 PRESSURE: 6245000 -171.03 125.967 -25.5176 125.969 117.783 49.7468 -25.5165 49.7442 -61.683 GPRESSURE: 6245000 -157.871 225.459 39.761 106.09 115.506 46.8388 -75.1432 64.7716 34.1847 PRESSAVG: 6245000 -23.8104 -5.99712 8.68682 -5.99712 25.9203 11.9675 8.68682 11.9675 -2.2316 GPRESSAVG: 6245000 -23.8693 -5.65934 8.42627 -6.23251 26.3818 11.6221 8.87396 12.1497 -2.62936 TIMING: 6245000 CPU: 16244.8, 0.002588/step Wall: 16244.8, 0.002588/step, 2.69943 hours remaining, 210.914062 MB of memory in use. ENERGY: 6245000 638.3478 1796.9767 1734.7680 117.8973 -212302.4443 18275.7983 0.0000 0.0000 34575.0731 -155163.5830 299.8530 -189738.6562 -155072.5641 299.4680 -38.3099 -2.7268 562995.7763 -0.0406 -0.0390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6245000 WRITING COORDINATES TO DCD FILE MD.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 -297.485 87.0211 14.1746 87.0213 -13.6889 -78.179 14.1748 -78.1762 19.6129 GPRESSURE: 6246000 -294.884 92.1563 11.438 -5.47694 5.34863 -22.1924 70.3475 -18.1323 98.1091 PRESSAVG: 6246000 -25.6887 31.489 -0.570792 31.489 50.7915 -5.03007 -0.570784 -5.03006 -3.20587 GPRESSAVG: 6246000 -25.5292 31.4002 0.0174419 31.4421 50.6837 -4.96638 -0.692072 -5.27357 -3.17741 TIMING: 6246000 CPU: 16247.4, 0.00260233/step Wall: 16247.4, 0.00260233/step, 2.71366 hours remaining, 210.914062 MB of memory in use. ENERGY: 6246000 615.6041 1722.2048 1733.3209 89.8998 -212309.6804 18109.0902 0.0000 0.0000 34505.2099 -155534.3507 299.2471 -190039.5606 -155441.8969 299.2321 -97.1871 -63.8087 562408.4111 7.2990 7.3257 PRESSURE: 6247000 -315.43 -57.8136 20.998 -57.8148 -39.6828 44.3735 20.9979 44.3752 -86.2214 GPRESSURE: 6247000 -335.242 20.5433 4.92319 -109.894 27.4685 -3.28624 109.449 138.477 -32.6196 PRESSAVG: 6247000 -13.1713 1.05683 38.8781 1.05685 32.9859 20.9184 38.878 20.9184 16.3221 GPRESSAVG: 6247000 -13.1664 0.778101 38.2069 1.23454 32.8756 21.0379 39.1623 20.9507 16.371 TIMING: 6247000 CPU: 16249.9, 0.00256829/step Wall: 16249.9, 0.00256829/step, 2.67744 hours remaining, 210.914062 MB of memory in use. ENERGY: 6247000 657.0282 1797.6682 1721.6233 107.3912 -212207.8086 18000.8395 0.0000 0.0000 34498.1925 -155425.0657 299.1862 -189923.2582 -155325.4158 299.1021 -147.1113 -113.4644 560955.4455 12.0456 12.0267 PRESSURE: 6248000 128.576 22.2256 159.529 22.2251 -43.2223 9.85279 159.529 9.85219 56.1858 GPRESSURE: 6248000 148.967 -43.3055 32.0697 1.20669 61.7136 37.8831 145.786 -27.2028 38.909 PRESSAVG: 6248000 9.78128 -28.1596 6.10802 -28.1596 12.4829 -14.4216 6.108 -14.4216 7.75964 GPRESSAVG: 6248000 9.75771 -28.6539 6.65662 -28.2531 12.4624 -14.4643 5.20505 -14.2359 8.0833 TIMING: 6248000 CPU: 16252.5, 0.00257123/step Wall: 16252.5, 0.00257123/step, 2.6798 hours remaining, 210.914062 MB of memory in use. ENERGY: 6248000 589.6410 1772.5240 1755.7149 101.5760 -212648.7621 18398.4213 0.0000 0.0000 34459.3795 -155571.5054 298.8496 -190030.8849 -155481.6330 298.9628 47.1798 83.1966 561375.4658 10.0080 10.1011 LDB: ============= START OF LOAD BALANCING ============== 16256.6 LDB: ============== END OF LOAD BALANCING =============== 16256.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16256.6 LDB: ============= START OF LOAD BALANCING ============== 16256.8 LDB: Largest compute 5842 load 0.022086 is 18.5% of average load 0.119179 LDB: Average compute 0.001334 is 1.1% of average load 0.119179 LDB: TIME 16256.8 LOAD: AVG 0.119179 MAX 0.16944 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.992 MB LDB: TIME 16256.8 LOAD: AVG 0.119179 MAX 0.16944 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.191 MB LDB: TIME 16256.8 LOAD: AVG 0.119179 MAX 0.16944 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.191 MB LDB: ============== END OF LOAD BALANCING =============== 16256.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16256.8 PRESSURE: 6249000 -145.909 -24.1364 -86.0684 -24.1361 -88.0139 -102.253 -86.0691 -102.252 -127.862 GPRESSURE: 6249000 -103.202 -57.0609 -24.447 -94.8398 -52.0505 -30.4681 -90.5535 -166.486 -113.657 PRESSAVG: 6249000 7.81189 -28.4113 9.5746 -28.4113 2.81627 -7.38625 9.57464 -7.38625 -9.58572 GPRESSAVG: 6249000 7.98126 -28.214 9.28941 -28.3567 2.93326 -7.31806 9.74255 -8.10371 -9.79618 TIMING: 6249000 CPU: 16255.1, 0.00259885/step Wall: 16255.1, 0.00259885/step, 2.70786 hours remaining, 211.617188 MB of memory in use. ENERGY: 6249000 605.6848 1787.4030 1736.5290 103.2551 -212002.5560 18053.4919 0.0000 0.0000 34454.2524 -155261.9398 298.8051 -189716.1922 -155168.8802 299.3319 -120.5951 -89.6364 562364.6413 0.3475 0.3728 WRITING VELOCITIES TO RESTART FILE AT STEP 6250000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6250000 WRITING COORDINATES TO RESTART FILE AT STEP 6250000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6250000 172.779 -17.0388 80.4301 -17.0387 -76.7409 -28.2806 80.4307 -28.2803 80.4157 GPRESSURE: 6250000 199.314 -12.8079 66.4343 -27.3478 12.856 -0.516115 66.7926 -84.0633 59.1336 PRESSAVG: 6250000 -41.0545 -23.598 15.6338 -23.598 19.0016 20.8661 15.6337 20.8661 14.9563 GPRESSAVG: 6250000 -41.0006 -23.9149 15.6127 -23.5331 18.6342 20.3251 15.9867 21.2136 14.9441 TIMING: 6250000 CPU: 16258, 0.00287669/step Wall: 16258, 0.00287669/step, 2.99655 hours remaining, 211.617188 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: 6250000 596.0668 1771.3106 1766.5403 96.1313 -212083.7592 18244.1556 0.0000 0.0000 34804.9225 -154804.6322 301.8463 -189609.5547 -154703.1804 300.2113 58.8181 90.4344 561604.8297 -2.3655 -2.4741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6250000 PRESSURE: 6251000 -77.0842 -57.1308 49.2027 -57.13 -196.96 -101.461 49.2025 -101.46 3.69697 GPRESSURE: 6251000 -26.1937 -90.1254 44.2411 -10.6914 -197.992 -93.5999 115.1 -104.875 53.5431 PRESSAVG: 6251000 4.5982 -16.4229 22.703 -16.4229 2.37725 24.1114 22.703 24.1114 12.0547 GPRESSAVG: 6251000 4.73657 -15.6661 23.3417 -16.841 2.29957 24.44 22.2513 23.9573 11.9337 TIMING: 6251000 CPU: 16260.6, 0.00258202/step Wall: 16260.6, 0.00258202/step, 2.68889 hours remaining, 211.617188 MB of memory in use. ENERGY: 6251000 602.0555 1808.8545 1707.4831 106.0024 -211934.2187 18106.5010 0.0000 0.0000 34281.9140 -155321.4082 297.3105 -189603.3222 -155227.9904 300.1446 -90.1159 -56.8807 561971.0190 6.3434 6.3233 PRESSURE: 6252000 39.7072 62.8934 -74.5647 62.8936 16.0978 -86.93 -74.5646 -86.9295 -90.9442 GPRESSURE: 6252000 69.3397 21.903 -138.936 110.062 78.165 -85.9669 -21.4893 -103.86 -67.8519 PRESSAVG: 6252000 14.4376 6.22692 -0.91563 6.22696 6.00442 0.876004 -0.915607 0.875945 -10.0502 GPRESSAVG: 6252000 14.2174 5.5546 -1.20829 6.41714 6.15152 1.06478 -0.845309 0.785395 -9.97554 TIMING: 6252000 CPU: 16263.2, 0.0025797/step Wall: 16263.2, 0.0025797/step, 2.68576 hours remaining, 211.617188 MB of memory in use. ENERGY: 6252000 609.4662 1751.8238 1741.5707 116.1114 -212253.6006 18241.3737 0.0000 0.0000 34422.7361 -155370.5188 298.5318 -189793.2549 -155281.8151 298.9640 -11.7131 26.5509 560668.0907 3.4639 3.4645 LDB: ============= START OF LOAD BALANCING ============== 16267.2 LDB: ============== END OF LOAD BALANCING =============== 16267.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16267.2 LDB: ============= START OF LOAD BALANCING ============== 16267.5 LDB: Largest compute 5842 load 0.021098 is 17.7% of average load 0.119233 LDB: Average compute 0.001339 is 1.1% of average load 0.119233 LDB: TIME 16267.5 LOAD: AVG 0.119233 MAX 0.171587 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 16267.5 LOAD: AVG 0.119233 MAX 0.171587 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.203 MB LDB: TIME 16267.5 LOAD: AVG 0.119233 MAX 0.171587 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.203 MB LDB: ============== END OF LOAD BALANCING =============== 16267.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16267.5 PRESSURE: 6253000 -59.2103 9.08569 4.53975 9.08491 -78.8892 -11.4958 4.54036 -11.4948 -109.03 GPRESSURE: 6253000 50.5099 -28.7491 -36.3581 27.3139 -73.3662 -35.1135 85.6159 9.24157 -132.69 PRESSAVG: 6253000 4.06382 28.039 -13.9396 28.039 11.9106 4.71293 -13.9396 4.71294 -8.17522 GPRESSAVG: 6253000 4.18803 28.1113 -13.7464 28.337 12.0809 4.34701 -13.7816 5.31336 -8.28828 TIMING: 6253000 CPU: 16265.8, 0.00259637/step Wall: 16265.8, 0.00259637/step, 2.70238 hours remaining, 212.125000 MB of memory in use. ENERGY: 6253000 606.5484 1797.3709 1718.8906 100.9222 -211943.0434 18047.2460 0.0000 0.0000 34549.7732 -155122.2921 299.6336 -189672.0653 -155023.6116 299.6958 -82.3767 -51.8486 561773.2638 2.5997 2.6602 PRESSURE: 6254000 -1.8097 32.0325 -185.801 32.0326 -188.527 -69.4976 -185.801 -69.4978 -79.1436 GPRESSURE: 6254000 73.9183 112.573 -181.962 13.7706 -206.054 -81.7413 -130.865 -170.103 -39.4139 PRESSAVG: 6254000 11.4656 10.249 28.9324 10.2491 -8.62053 -25.114 28.9325 -25.1139 -7.12536 GPRESSAVG: 6254000 11.3317 10.5307 29.328 9.98559 -8.82976 -24.6022 28.5896 -25.7035 -7.054 TIMING: 6254000 CPU: 16268.3, 0.002578/step Wall: 16268.3, 0.002578/step, 2.68255 hours remaining, 212.324219 MB of memory in use. ENERGY: 6254000 588.1960 1749.0134 1750.0694 101.6455 -212055.6089 18142.4902 0.0000 0.0000 34765.8334 -154958.3610 301.5073 -189724.1944 -154864.6548 300.1365 -89.8267 -57.1831 561952.9414 -1.4268 -1.5174 WRITING VELOCITIES TO RESTART FILE AT STEP 6255000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6255000 WRITING COORDINATES TO RESTART FILE AT STEP 6255000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6255000 -127.846 -97.4321 9.46855 -97.4316 -113.533 93.4112 9.46944 93.4097 -78.1838 GPRESSURE: 6255000 -129.845 -91.3386 -8.0093 -92.72 -71.9035 110.012 -85.4153 130.688 -22.577 PRESSAVG: 6255000 15.5678 0.918486 5.46404 0.91849 -13.5121 -15.9234 5.46402 -15.9234 10.6577 GPRESSAVG: 6255000 15.5558 0.892995 5.10446 0.367946 -13.6267 -15.9804 5.75727 -15.8382 10.834 TIMING: 6255000 CPU: 16270.9, 0.0026041/step Wall: 16270.9, 0.0026041/step, 2.70899 hours remaining, 212.324219 MB of memory in use. ENERGY: 6255000 589.4515 1767.1060 1730.1703 110.5907 -211870.1594 18070.3732 0.0000 0.0000 34492.0962 -155110.3716 299.1333 -189602.4678 -155011.8991 300.1902 -106.5210 -74.7750 562397.0176 4.2378 4.2544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6255000 PRESSURE: 6256000 -96.8342 -73.0701 -102.485 -73.0708 -53.5342 -14.0387 -102.485 -14.0383 118.186 GPRESSURE: 6256000 -116.922 -56.0369 -77.277 -217.92 -41.2168 -4.42634 -181.053 2.50648 223.64 PRESSAVG: 6256000 15.7557 1.97024 4.3883 1.97028 -9.98991 -11.0296 4.38833 -11.0296 -1.1848 GPRESSAVG: 6256000 15.8501 1.58101 4.68962 2.43314 -9.84339 -11.694 4.067 -10.6892 -1.47808 TIMING: 6256000 CPU: 16273.5, 0.00258092/step Wall: 16273.5, 0.00258092/step, 2.68416 hours remaining, 212.324219 MB of memory in use. ENERGY: 6256000 577.4695 1700.5994 1696.0419 98.3552 -211980.8258 18037.5035 0.0000 0.0000 34719.3783 -155151.4779 301.1045 -189870.8562 -155056.2067 299.2398 -10.7274 21.8339 561229.2635 1.5270 1.5095 LDB: ============= START OF LOAD BALANCING ============== 16277.6 LDB: ============== END OF LOAD BALANCING =============== 16277.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16277.6 LDB: ============= START OF LOAD BALANCING ============== 16277.8 LDB: Largest compute 5842 load 0.021755 is 18.2% of average load 0.119268 LDB: Average compute 0.001341 is 1.1% of average load 0.119268 LDB: TIME 16277.8 LOAD: AVG 0.119268 MAX 0.168 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 16277.8 LOAD: AVG 0.119268 MAX 0.168 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.855 MB LDB: TIME 16277.8 LOAD: AVG 0.119268 MAX 0.168 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.855 MB LDB: ============== END OF LOAD BALANCING =============== 16277.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16277.8 PRESSURE: 6257000 30.0696 12.4007 -190.297 12.4012 -93.6748 -115.67 -190.296 -115.67 115.318 GPRESSURE: 6257000 27.2709 61.9873 -177.001 -19.2615 -71.706 -88.701 -81.2992 -117.428 197.105 PRESSAVG: 6257000 -15.3431 7.61555 -5.0505 7.61557 28.3645 6.68318 -5.05046 6.68316 -7.10535 GPRESSAVG: 6257000 -15.0679 8.02691 -5.20214 7.59291 28.1328 7.30573 -4.73488 6.36117 -6.69631 TIMING: 6257000 CPU: 16276.1, 0.00259498/step Wall: 16276.1, 0.00259498/step, 2.69805 hours remaining, 212.066406 MB of memory in use. ENERGY: 6257000 613.0467 1795.5488 1729.6215 101.0152 -212328.2874 18225.0813 0.0000 0.0000 34613.5485 -155250.4254 300.1866 -189863.9740 -155157.5924 300.0493 17.2377 50.8899 562239.3363 1.9720 2.1229 PRESSURE: 6258000 -2.09336 12.0534 213.318 12.0531 65.6312 -57.6302 213.319 -57.6301 -317.07 GPRESSURE: 6258000 28.1603 14.598 194.273 9.29632 126.121 -104.66 148.083 -41.1398 -311.575 PRESSAVG: 6258000 21.9324 2.91606 -21.4246 2.91604 -13.9482 17.9019 -21.4246 17.9019 -2.76888 GPRESSAVG: 6258000 21.8946 2.7503 -21.7972 2.88107 -13.4927 17.0835 -21.1795 18.0587 -3.24884 TIMING: 6258000 CPU: 16278.7, 0.00257226/step Wall: 16278.7, 0.00257226/step, 2.67372 hours remaining, 212.066406 MB of memory in use. ENERGY: 6258000 638.4766 1746.9563 1749.9166 93.9318 -211840.5719 17958.6270 0.0000 0.0000 34558.1435 -155094.5200 299.7061 -189652.6636 -155006.4196 299.8072 -84.5106 -52.4310 562792.1676 1.7384 1.7177 PRESSURE: 6259000 124.155 -57.7069 28.1466 -57.706 59.2518 -26.1773 28.1456 -26.1764 188.715 GPRESSURE: 6259000 214.922 -51.8951 51.0462 3.38804 37.3196 -58.8959 108.194 -39.9958 208.621 PRESSAVG: 6259000 11.7786 24.4097 -11.2843 24.4097 -45.1247 -28.5407 -11.2843 -28.5407 18.4249 GPRESSAVG: 6259000 11.4858 24.3648 -10.9499 24.3513 -45.0621 -27.9059 -11.6465 -29.038 18.6914 TIMING: 6259000 CPU: 16281.3, 0.00257046/step Wall: 16281.3, 0.00257046/step, 2.67113 hours remaining, 212.066406 MB of memory in use. ENERGY: 6259000 589.8894 1761.9687 1731.3606 106.0925 -212750.5926 18633.2706 0.0000 0.0000 34726.1236 -155201.8873 301.1630 -189928.0109 -155109.1151 299.6002 124.0404 153.6211 562265.2994 -4.9737 -4.9616 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6260000 WRITING COORDINATES TO RESTART FILE AT STEP 6260000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6260000 119.97 -97.5192 -102.456 -97.5177 51.482 -105.228 -102.455 -105.227 195.475 GPRESSURE: 6260000 118.759 -91.6535 -64.8597 -115.349 144.498 -129.158 -97.707 -56.7347 200.984 PRESSAVG: 6260000 -19.1351 6.28239 20.4384 6.28234 24.0474 -8.40125 20.4384 -8.40128 11.263 GPRESSAVG: 6260000 -18.9208 6.44079 20.3298 6.00563 23.9198 -8.53663 20.4068 -8.01901 11.1836 TIMING: 6260000 CPU: 16283.9, 0.00267039/step Wall: 16283.9, 0.00267039/step, 2.77424 hours remaining, 212.066406 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: 6260000 623.8699 1827.7325 1730.0385 103.7400 -212373.8877 18524.5823 0.0000 0.0000 34431.1270 -155132.7973 298.6046 -189563.9244 -155043.7701 299.9033 122.3089 154.7470 562199.4586 5.3918 5.3942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6260000 WRITING VELOCITIES TO RESTART FILE AT STEP 6260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16288 LDB: ============== END OF LOAD BALANCING =============== 16288 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16288 LDB: ============= START OF LOAD BALANCING ============== 16288.2 LDB: Largest compute 5842 load 0.023376 is 19.6% of average load 0.119192 LDB: Average compute 0.001340 is 1.1% of average load 0.119192 LDB: TIME 16288.2 LOAD: AVG 0.119192 MAX 0.166385 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 16288.2 LOAD: AVG 0.119192 MAX 0.166385 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 16288.2 LOAD: AVG 0.119192 MAX 0.166385 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16288.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16288.2 PRESSURE: 6261000 -186.373 -0.91452 -13.6413 -0.91557 139.477 -196.161 -13.6416 -196.16 250.05 GPRESSURE: 6261000 -114.139 50.9772 -44.9377 114.472 110.227 -135.925 -55.695 -213.786 304.214 PRESSAVG: 6261000 2.71324 -3.02 17.9066 -3.02002 -0.918336 37.9307 17.9066 37.9307 28.1912 GPRESSAVG: 6261000 2.79655 -2.90421 18.2744 -2.66892 -0.792769 37.8754 17.3485 38.2863 28.2886 TIMING: 6261000 CPU: 16286.5, 0.00260096/step Wall: 16286.5, 0.00260096/step, 2.70139 hours remaining, 213.148438 MB of memory in use. ENERGY: 6261000 565.7191 1787.6546 1738.6206 107.2914 -212265.7116 18332.2112 0.0000 0.0000 34515.1958 -155219.0190 299.3337 -189734.2147 -155124.6352 299.6553 67.7179 100.1006 563395.3180 9.9954 10.0975 PRESSURE: 6262000 -104.507 233.494 -73.9947 233.494 46.3469 2.41528 -73.9947 2.41574 186.998 GPRESSURE: 6262000 -41.7623 296.777 -74.0222 142.402 86.5421 -2.85118 -27.4023 7.1248 182.941 PRESSAVG: 6262000 -36.0758 6.18335 36.0336 6.18337 22.0811 11.0307 36.0336 11.0307 9.34818 GPRESSAVG: 6262000 -36.1087 6.43772 35.6398 5.6551 22.4345 11.3394 36.3211 10.3645 9.18338 TIMING: 6262000 CPU: 16289.1, 0.00258213/step Wall: 16289.1, 0.00258213/step, 2.68112 hours remaining, 213.347656 MB of memory in use. ENERGY: 6262000 600.4975 1803.1762 1724.6091 106.2159 -212106.4076 18294.9474 0.0000 0.0000 34385.2681 -155191.6933 298.2069 -189576.9614 -155104.5978 299.5248 42.9461 75.9071 563183.9944 -1.5488 -1.4969 PRESSURE: 6263000 -159.2 110.757 40.2895 110.756 98.3854 63.3223 40.2902 63.3232 181.269 GPRESSURE: 6263000 -121.441 84.3326 27.5738 68.5186 147.907 30.1766 7.99298 29.9491 193.349 PRESSAVG: 6263000 -1.91257 13.4469 -36.6728 13.4469 24.853 24.8551 -36.6728 24.8551 1.26426 GPRESSAVG: 6263000 -1.91378 13.2601 -36.5445 13.9288 24.6113 24.9079 -36.3251 25.0077 1.35514 TIMING: 6263000 CPU: 16291.7, 0.00257858/step Wall: 16291.7, 0.00257858/step, 2.67671 hours remaining, 213.347656 MB of memory in use. ENERGY: 6263000 620.8079 1771.9495 1740.9672 99.0193 -212199.3575 18273.7660 0.0000 0.0000 34382.1872 -155310.6604 298.1802 -189692.8476 -155218.2136 299.9659 40.1515 73.2717 561443.1092 8.0682 8.0176 PRESSURE: 6264000 -16.2238 -19.2374 37.1748 -19.2369 51.6071 -70.1286 37.1744 -70.128 19.0299 GPRESSURE: 6264000 2.37355 -21.5005 59.8919 -42.0516 67.7583 -97.9362 -37.8133 -34.3267 72.2689 PRESSAVG: 6264000 -3.23496 -4.51093 -0.795399 -4.51092 4.04166 12.7033 -0.795407 12.7034 19.6687 GPRESSAVG: 6264000 -3.29523 -4.30344 -0.55654 -4.2755 4.27238 12.2943 -1.07959 12.8222 19.7578 TIMING: 6264000 CPU: 16294.3, 0.00258488/step Wall: 16294.3, 0.00258488/step, 2.68254 hours remaining, 213.347656 MB of memory in use. ENERGY: 6264000 602.3610 1737.2038 1734.0510 106.2964 -212206.0776 18238.1193 0.0000 0.0000 34579.3424 -155208.7037 299.8900 -189788.0461 -155111.4988 299.7567 18.1377 47.4669 563093.9932 6.8251 6.9116 LDB: ============= START OF LOAD BALANCING ============== 16298.3 LDB: ============== END OF LOAD BALANCING =============== 16298.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16298.3 LDB: ============= START OF LOAD BALANCING ============== 16298.6 LDB: Largest compute 5842 load 0.024550 is 20.6% of average load 0.119298 LDB: Average compute 0.001345 is 1.1% of average load 0.119298 LDB: TIME 16298.6 LOAD: AVG 0.119298 MAX 0.168414 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.613 MB LDB: TIME 16298.6 LOAD: AVG 0.119298 MAX 0.168414 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.684 MB LDB: TIME 16298.6 LOAD: AVG 0.119298 MAX 0.168414 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.684 MB LDB: ============== END OF LOAD BALANCING =============== 16298.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16298.6 PRESSURE: 6265000 -48.8543 -66.5489 -97.1596 -66.5488 -36.0759 58.3726 -97.16 58.3728 -43.3795 GPRESSURE: 6265000 16.6027 -69.4274 -107.226 -113.034 -68.6066 57.6293 -127.511 44.064 22.2263 PRESSAVG: 6265000 -21.7615 -12.0535 9.48916 -12.0535 -20.5711 3.44757 9.48915 3.44755 47.8612 GPRESSAVG: 6265000 -21.7505 -12.0051 9.3286 -11.8641 -20.6554 3.53771 9.69964 3.88483 47.7076 TIMING: 6265000 CPU: 16296.9, 0.00258984/step Wall: 16296.9, 0.00258984/step, 2.68696 hours remaining, 212.957031 MB of memory in use. ENERGY: 6265000 607.4609 1742.1541 1731.6840 101.8976 -212710.5829 18376.5245 0.0000 0.0000 34676.3392 -155474.5225 300.7312 -190150.8617 -155376.6285 299.1936 -42.7699 -9.9259 562198.6770 1.8428 1.7673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6265000 WRITING COORDINATES TO DCD FILE MD.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 -225.214 -41.782 55.786 -41.7821 -193.617 -207.09 55.7856 -207.091 -237.827 GPRESSURE: 6266000 -201.332 70.1542 27.416 -156.746 -124.002 -204.923 58.5617 -206.946 -231.421 PRESSAVG: 6266000 21.1174 -45.898 2.44385 -45.898 -20.3631 14.8426 2.44387 14.8426 -19.9153 GPRESSAVG: 6266000 21.2188 -45.9972 2.41199 -46.6787 -20.2496 14.6525 2.87442 14.452 -19.7403 TIMING: 6266000 CPU: 16299.5, 0.00263549/step Wall: 16299.5, 0.00263549/step, 2.73359 hours remaining, 212.957031 MB of memory in use. ENERGY: 6266000 607.1013 1771.5299 1709.9533 99.8317 -212489.2721 17977.2619 0.0000 0.0000 34469.0495 -155854.5445 298.9335 -190323.5940 -155760.0904 298.2891 -218.8858 -185.5851 560177.5549 -6.3870 -6.2571 PRESSURE: 6267000 4.03224 -109.456 -20.5492 -109.455 -110.225 153.651 -20.5492 153.651 -430.022 GPRESSURE: 6267000 -44.0274 -190.846 22.1454 -61.4366 -47.1651 207.524 -3.80011 245.342 -353.422 PRESSAVG: 6267000 -9.0118 8.00359 30.2523 8.00357 -0.0279761 -7.1929 30.2523 -7.19289 5.46292 GPRESSAVG: 6267000 -8.99112 7.8692 30.0955 8.16623 -0.0018552 -7.21958 29.8011 -7.14631 5.62558 TIMING: 6267000 CPU: 16302.1, 0.0025645/step Wall: 16302.1, 0.0025645/step, 2.65924 hours remaining, 212.957031 MB of memory in use. ENERGY: 6267000 606.0838 1755.3085 1758.4854 113.3985 -212469.9134 18069.4998 0.0000 0.0000 34272.5912 -155894.5460 297.2297 -190167.1373 -155792.7109 297.6679 -178.7383 -148.2049 560972.5104 -1.1923 -1.1225 PRESSURE: 6268000 71.5527 -266.152 37.0166 -266.153 250.39 63.7692 37.0163 63.7689 -75.74 GPRESSURE: 6268000 67.0853 -240.733 9.92331 -297.033 305.087 76.5286 131.297 51.6752 -34.0852 PRESSAVG: 6268000 -8.39763 -37.7073 -7.13079 -37.7073 48.2317 -21.5891 -7.13078 -21.5891 -18.0518 GPRESSAVG: 6268000 -8.41199 -37.7694 -6.62371 -37.5613 48.1602 -21.8998 -6.93764 -21.4006 -17.9556 TIMING: 6268000 CPU: 16304.6, 0.00257458/step Wall: 16304.6, 0.00257458/step, 2.66898 hours remaining, 212.957031 MB of memory in use. ENERGY: 6268000 611.0275 1736.2771 1759.6839 101.3113 -212527.1989 18294.7771 0.0000 0.0000 34054.5508 -155969.5711 295.3387 -190024.1219 -155880.2696 297.3770 82.0674 112.6956 559525.6424 7.2608 7.2642 LDB: ============= START OF LOAD BALANCING ============== 16308.7 LDB: ============== END OF LOAD BALANCING =============== 16308.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16308.7 LDB: ============= START OF LOAD BALANCING ============== 16308.9 LDB: Largest compute 5842 load 0.024193 is 20.3% of average load 0.119218 LDB: Average compute 0.001344 is 1.1% of average load 0.119218 LDB: TIME 16308.9 LOAD: AVG 0.119218 MAX 0.165448 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 16308.9 LOAD: AVG 0.119218 MAX 0.165448 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.883 MB LDB: TIME 16308.9 LOAD: AVG 0.119218 MAX 0.165448 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16308.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16308.9 PRESSURE: 6269000 281.534 -46.7522 196.441 -46.7532 -146.239 -73.608 196.441 -73.6091 -83.1475 GPRESSURE: 6269000 299.066 -32.798 212.847 -39.5167 -85.5784 -11.0446 225.993 -115.62 -68.6121 PRESSAVG: 6269000 -8.4095 1.8001 18.386 1.80012 6.20878 5.53534 18.386 5.53537 6.38595 GPRESSAVG: 6269000 -8.30287 1.8014 18.5175 1.8703 6.43823 5.68907 18.2219 5.22017 6.29151 TIMING: 6269000 CPU: 16307.2, 0.00259301/step Wall: 16307.2, 0.00259301/step, 2.68737 hours remaining, 212.066406 MB of memory in use. ENERGY: 6269000 625.7402 1766.0454 1729.0910 102.5834 -212448.2889 18227.6010 0.0000 0.0000 34109.4515 -155887.7764 295.8149 -189997.2279 -155792.4152 297.6818 17.3824 48.2917 560458.7651 1.3951 1.4756 PRESSURE: 6270000 170.119 -84.159 -136.212 -84.1596 105.273 -31.5928 -136.212 -31.5924 -73.5615 GPRESSURE: 6270000 163.832 -59.2828 -79.4978 -15.8974 121.981 46.1785 -176.082 -118.243 6.91036 PRESSAVG: 6270000 -15.255 29.0703 19.919 29.0703 3.02765 3.07521 19.9189 3.07519 31.383 GPRESSAVG: 6270000 -15.2119 29.6683 20.0816 29.3507 2.9651 3.07615 19.9883 3.00278 31.3414 TIMING: 6270000 CPU: 16309.8, 0.00257229/step Wall: 16309.8, 0.00257229/step, 2.66518 hours remaining, 212.265625 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: 6270000 604.6176 1797.2962 1729.6289 96.7881 -212758.1310 18512.7602 0.0000 0.0000 34424.1366 -155592.9035 298.5440 -190017.0401 -155501.6896 298.2753 67.2766 97.5745 562356.2200 6.3852 6.3649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6270000 WRITING COORDINATES TO DCD FILE MD.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 -27.7646 137.911 -20.5566 137.91 44.6433 -55.1977 -20.5566 -55.197 -23.8493 GPRESSURE: 6271000 -1.41763 149.874 41.5207 139.217 74.7427 -36.4663 -23.3051 -88.3987 18.6592 PRESSAVG: 6271000 -35.157 -14.2677 31.0671 -14.2677 34.2766 -29.5275 31.0671 -29.5274 8.74462 GPRESSAVG: 6271000 -35.0868 -14.3572 30.3816 -14.4824 33.9641 -29.6499 31.5569 -29.1821 8.96243 TIMING: 6271000 CPU: 16312.4, 0.00262304/step Wall: 16312.4, 0.00262304/step, 2.71703 hours remaining, 212.394531 MB of memory in use. ENERGY: 6271000 609.7724 1759.3342 1742.6367 113.3771 -212615.8065 18232.1350 0.0000 0.0000 34692.3723 -155466.1788 300.8702 -190158.5511 -155368.3258 299.3898 -2.3235 30.6614 561176.7962 2.6214 2.6132 PRESSURE: 6272000 -101.071 4.8423 43.7308 4.84318 -7.96841 53.701 43.7318 53.7025 -38.3048 GPRESSURE: 6272000 -62.3062 -8.56116 -5.98222 -4.49684 8.2423 81.6814 38.3277 -26.917 9.52743 PRESSAVG: 6272000 5.54694 24.3224 15.3141 24.3225 28.176 19.7385 15.3141 19.7385 -21.7213 GPRESSAVG: 6272000 5.86383 23.8448 15.4849 24.4794 28.4649 19.5929 14.3984 19.6779 -22.0718 TIMING: 6272000 CPU: 16315, 0.00257238/step Wall: 16315, 0.00257238/step, 2.66385 hours remaining, 212.394531 MB of memory in use. ENERGY: 6272000 597.3845 1792.6981 1748.0738 105.5254 -212493.7280 18157.1797 0.0000 0.0000 34622.3439 -155470.5227 300.2629 -190092.8666 -155377.8866 299.4864 -49.1147 -14.8455 561823.7249 4.0005 4.0856 LDB: ============= START OF LOAD BALANCING ============== 16319 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16319 LDB: =============== DONE WITH MIGRATION ================ 16319 LDB: ============= START OF LOAD BALANCING ============== 16319.3 LDB: Largest compute 5842 load 0.023309 is 19.6% of average load 0.119180 LDB: Average compute 0.001343 is 1.1% of average load 0.119180 LDB: TIME 16319.3 LOAD: AVG 0.11918 MAX 0.167696 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.426 MB LDB: TIME 16319.3 LOAD: AVG 0.11918 MAX 0.167696 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: TIME 16319.3 LOAD: AVG 0.11918 MAX 0.167696 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16319.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16319.3 PRESSURE: 6273000 -48.9935 88.0549 2.60485 88.0539 103.519 -173.593 2.60519 -173.595 233.897 GPRESSURE: 6273000 48.8159 -1.49739 -44.922 120.793 125.091 -156.413 8.25323 -126.849 217.782 PRESSAVG: 6273000 -19.3187 -0.533348 15.1068 -0.533358 24.3443 -10.9321 15.1068 -10.9321 -15.8399 GPRESSAVG: 6273000 -19.4574 -0.438047 15.116 -0.474549 24.2276 -10.5502 15.321 -10.8697 -15.706 TIMING: 6273000 CPU: 16317.6, 0.00259195/step Wall: 16317.6, 0.00259195/step, 2.68339 hours remaining, 211.867188 MB of memory in use. ENERGY: 6273000 568.1423 1764.5825 1735.4457 99.5014 -212564.7355 18492.3312 0.0000 0.0000 34623.5791 -155281.1532 300.2736 -189904.7323 -155183.0792 298.8119 96.1409 130.5632 561633.4190 -3.6048 -3.6453 PRESSURE: 6274000 174.552 218.793 -55.8708 218.792 215.536 -41.9774 -55.8718 -41.9769 114.744 GPRESSURE: 6274000 220.412 222.108 -31.2058 286.152 269.31 -85.2107 -58.142 22.7944 116.166 PRESSAVG: 6274000 15.3801 8.20491 -9.33875 8.20488 -13.4703 20.0037 -9.33876 20.0036 10.4612 GPRESSAVG: 6274000 15.4208 8.16659 -9.64324 8.17893 -13.4051 20.1076 -8.8645 20.1956 10.5611 TIMING: 6274000 CPU: 16320.2, 0.0025808/step Wall: 16320.2, 0.0025808/step, 2.67113 hours remaining, 211.937500 MB of memory in use. ENERGY: 6274000 600.4195 1792.9306 1728.5206 92.9014 -212310.9296 18375.0876 0.0000 0.0000 34412.1645 -155308.9053 298.4401 -189721.0699 -155205.5414 300.3850 168.2771 201.9627 562505.5980 4.1237 4.1923 PRESSURE: 6275000 -7.80962 20.5627 -17.6866 20.5625 27.2469 -2.24497 -17.687 -2.24421 -79.2118 GPRESSURE: 6275000 34.4278 66.0695 -97.8206 -44.5304 11.4121 14.6833 -3.9052 20.8968 -14.8691 PRESSAVG: 6275000 4.82938 -9.08879 19.5294 -9.08877 -15.5609 9.44086 19.5294 9.44085 30.7345 GPRESSAVG: 6275000 4.78794 -8.97405 19.7755 -9.233 -15.605 9.32526 19.2463 8.95489 30.6882 TIMING: 6275000 CPU: 16322.7, 0.00257634/step Wall: 16322.7, 0.00257634/step, 2.66579 hours remaining, 211.937500 MB of memory in use. ENERGY: 6275000 588.7306 1814.3093 1738.1236 107.1101 -211997.7465 18095.3232 0.0000 0.0000 34438.8315 -155215.3183 298.6714 -189654.1498 -155113.4541 299.5816 -19.9249 10.3236 562189.9740 6.6677 6.6237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6275000 WRITING COORDINATES TO DCD FILE MD.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 -47.3461 65.8045 -6.31218 65.804 44.1954 113.078 -6.31265 113.077 -40.7234 GPRESSURE: 6276000 22.4366 34.5497 -24.7334 156.992 79.5355 138.771 -49.7437 59.4516 -42.3557 PRESSAVG: 6276000 17.3363 7.74878 -9.12561 7.74876 36.1556 8.64228 -9.12558 8.64232 -30.4581 GPRESSAVG: 6276000 17.4091 7.54625 -9.01605 7.72229 36.3818 8.13026 -8.50981 9.02716 -30.5689 TIMING: 6276000 CPU: 16325.3, 0.00259913/step Wall: 16325.3, 0.00259913/step, 2.68865 hours remaining, 211.937500 MB of memory in use. ENERGY: 6276000 562.2633 1739.0155 1735.2683 106.0443 -211907.8034 17985.7849 0.0000 0.0000 34680.4634 -155098.9637 300.7670 -189779.4271 -155000.5753 299.5441 -14.6247 19.8721 562934.1028 7.6779 7.7407 LDB: ============= START OF LOAD BALANCING ============== 16329.4 LDB: ============== END OF LOAD BALANCING =============== 16329.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16329.4 LDB: ============= START OF LOAD BALANCING ============== 16329.6 LDB: Largest compute 5842 load 0.024261 is 20.4% of average load 0.119184 LDB: Average compute 0.001346 is 1.1% of average load 0.119184 LDB: TIME 16329.6 LOAD: AVG 0.119184 MAX 0.167371 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.535 MB LDB: TIME 16329.6 LOAD: AVG 0.119184 MAX 0.167371 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.555 MB LDB: TIME 16329.6 LOAD: AVG 0.119184 MAX 0.167371 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16329.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16329.7 PRESSURE: 6277000 -206.502 3.89842 -74.6588 3.89754 -42.3604 55.3006 -74.6594 55.3013 -35.4869 GPRESSURE: 6277000 -180.267 -50.8979 -96.4219 77.5088 29.7672 81.0204 -24.5267 107.372 -32.0434 PRESSAVG: 6277000 -14.2528 -28.7637 17.0852 -28.7637 14.8721 1.40854 17.0853 1.40852 24.0447 GPRESSAVG: 6277000 -14.7342 -28.5697 16.9962 -29.0322 14.8546 1.45189 16.9462 1.36877 24.5699 TIMING: 6277000 CPU: 16327.9, 0.00258987/step Wall: 16327.9, 0.00258987/step, 2.67836 hours remaining, 211.156250 MB of memory in use. ENERGY: 6277000 597.0004 1775.4333 1717.3069 95.1075 -211890.0625 17899.2883 0.0000 0.0000 34458.6709 -155347.2553 298.8435 -189805.9262 -155253.3826 299.5587 -94.7829 -60.8476 562430.2976 8.2213 8.2301 PRESSURE: 6278000 -134.102 80.1595 -60.131 80.1606 46.9413 75.5582 -60.1317 75.5571 -577.301 GPRESSURE: 6278000 -140.666 137.22 -19.5359 57.8746 56.8649 157.79 -93.5934 116.976 -482.855 PRESSAVG: 6278000 -3.94326 40.1866 12.5056 40.1866 22.0335 -22.3052 12.5056 -22.3052 -14.5266 GPRESSAVG: 6278000 -4.05628 40.291 12.6451 40.7613 22.241 -22.0329 12.4172 -22.1207 -14.4062 TIMING: 6278000 CPU: 16330.5, 0.00257549/step Wall: 16330.5, 0.00257549/step, 2.66277 hours remaining, 211.359375 MB of memory in use. ENERGY: 6278000 624.9199 1781.9294 1735.6491 105.7365 -211826.8134 18093.6638 0.0000 0.0000 34345.0047 -155139.9099 297.8577 -189484.9146 -155050.6054 299.3986 -221.4873 -188.8854 563941.0051 1.1879 1.2595 PRESSURE: 6279000 -62.2595 93.5905 3.58024 93.5916 13.6562 -75.7028 3.5806 -75.7042 -115.632 GPRESSURE: 6279000 8.32288 114.719 -100.136 110.424 41.2373 -87.9504 51.9049 12.1305 -123.713 PRESSAVG: 6279000 32.8638 34.2087 1.58564 34.2087 -19.7683 -5.91845 1.58567 -5.91848 -13.5176 GPRESSAVG: 6279000 32.9818 33.6988 2.18133 33.6414 -19.9475 -5.74335 1.35103 -6.03701 -13.4694 TIMING: 6279000 CPU: 16333.1, 0.00258304/step Wall: 16333.1, 0.00258304/step, 2.66986 hours remaining, 211.359375 MB of memory in use. ENERGY: 6279000 607.1362 1736.9788 1732.3349 99.8461 -212184.9329 18215.9059 0.0000 0.0000 34716.2821 -155076.4489 301.0776 -189792.7310 -154986.1496 299.6133 -54.7452 -24.7175 562598.3733 -0.1407 -0.1451 WRITING VELOCITIES TO RESTART FILE AT STEP 6280000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6280000 WRITING COORDINATES TO RESTART FILE AT STEP 6280000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6280000 -218.938 -227.499 -96.8334 -227.498 -41.9556 -100.568 -96.8337 -100.569 21.9572 GPRESSURE: 6280000 -204.868 -247.119 18.5115 -190.452 -13.2011 -108.63 -121.049 -78.7221 70.6772 PRESSAVG: 6280000 -36.1688 7.85119 23.8823 7.85123 4.39682 1.40909 23.8823 1.40905 18.1082 GPRESSAVG: 6280000 -36.5443 8.79477 23.4312 7.84617 4.87383 1.34945 24.1679 1.48961 17.8522 TIMING: 6280000 CPU: 16335.7, 0.00263883/step Wall: 16335.7, 0.00263883/step, 2.72679 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: 6280000 587.0912 1847.2906 1725.5137 108.1983 -212337.7872 18356.7419 0.0000 0.0000 34768.6454 -154944.3062 301.5317 -189712.9516 -154846.0215 299.6985 -79.6455 -49.1306 564854.4853 -4.5546 -4.6061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6280000 LDB: ============= START OF LOAD BALANCING ============== 16339.8 LDB: ============== END OF LOAD BALANCING =============== 16339.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16339.8 LDB: ============= START OF LOAD BALANCING ============== 16340 LDB: Largest compute 5842 load 0.022236 is 18.6% of average load 0.119242 LDB: Average compute 0.001338 is 1.1% of average load 0.119242 LDB: TIME 16340 LOAD: AVG 0.119242 MAX 0.169514 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.105 MB LDB: TIME 16340 LOAD: AVG 0.119242 MAX 0.169514 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.105 MB LDB: TIME 16340 LOAD: AVG 0.119242 MAX 0.169514 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.105 MB LDB: ============== END OF LOAD BALANCING =============== 16340 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16340 PRESSURE: 6281000 38.3141 70.0537 200.3 70.0527 -189.091 113.73 200.299 113.729 -82.2312 GPRESSURE: 6281000 17.5196 52.666 135.794 33.6004 -83.6672 51.0486 242.647 226.361 -55.2058 PRESSAVG: 6281000 18.8374 -10.026 9.11726 -10.0261 13.3704 2.99389 9.11724 2.99394 -29.4776 GPRESSAVG: 6281000 18.5213 -10.2824 8.9895 -9.89802 13.5474 2.63564 9.22872 3.47936 -29.2007 TIMING: 6281000 CPU: 16338.3, 0.0025924/step Wall: 16338.3, 0.0025924/step, 2.67809 hours remaining, 210.273438 MB of memory in use. ENERGY: 6281000 610.5115 1756.3571 1717.7266 96.8208 -212002.7278 18149.3857 0.0000 0.0000 34809.5160 -154862.4101 301.8862 -189671.9261 -154763.7928 300.6453 -77.6692 -40.4511 561705.5232 0.9101 0.9560 PRESSURE: 6282000 -53.3572 -54.9698 -29.3377 -54.9706 -79.2694 -174.015 -29.3379 -174.016 -227.801 GPRESSURE: 6282000 23.5699 -44.5814 -5.88806 -0.562713 -52.8141 -169.665 56.2615 -106.639 -232.783 PRESSAVG: 6282000 21.4451 17.3357 14.7642 17.3357 20.1139 -28.3838 14.7642 -28.3838 -21.4924 GPRESSAVG: 6282000 21.8864 17.2214 15.0915 16.9777 20.0036 -27.8151 14.8137 -28.7535 -21.9654 TIMING: 6282000 CPU: 16340.9, 0.00257439/step Wall: 16340.9, 0.00257439/step, 2.65877 hours remaining, 210.273438 MB of memory in use. ENERGY: 6282000 651.6021 1828.4600 1720.6452 96.8341 -212582.4792 18376.9162 0.0000 0.0000 34753.0820 -155154.9396 301.3967 -189908.0216 -155057.2530 300.3482 -120.1424 -87.3423 563909.8985 6.6889 6.6415 PRESSURE: 6283000 -149.088 -145.848 22.372 -145.85 -296.207 -119.374 22.3718 -119.375 -248.923 GPRESSURE: 6283000 -113.773 -128.866 -8.08193 -206.767 -293.643 -63.863 37.393 -60.8812 -196.348 PRESSAVG: 6283000 12.7444 -37.3981 9.66455 -37.398 9.9691 -5.55184 9.66454 -5.55181 -15.9921 GPRESSAVG: 6283000 12.575 -37.2479 9.4158 -37.2209 9.6952 -5.74887 9.42946 -5.19216 -15.6921 TIMING: 6283000 CPU: 16343.5, 0.00257328/step Wall: 16343.5, 0.00257328/step, 2.65691 hours remaining, 210.273438 MB of memory in use. ENERGY: 6283000 600.0477 1814.0397 1709.6699 107.9102 -211652.7309 17808.6184 0.0000 0.0000 34476.8648 -155135.5802 299.0013 -189612.4450 -155037.0752 299.7538 -231.4058 -201.2548 562619.2849 2.2405 2.1927 PRESSURE: 6284000 178.176 38.6395 -122.464 38.6396 160.709 -15.4993 -122.464 -15.4996 -33.2785 GPRESSURE: 6284000 229.28 -9.67843 -113.979 62.7829 245.305 29.6661 -58.7705 -37.7668 -78.0363 PRESSAVG: 6284000 15.2628 -24.7082 12.4305 -24.7082 -10.3192 -9.21229 12.4305 -9.21236 5.51218 GPRESSAVG: 6284000 14.9901 -24.9634 12.4083 -24.8559 -10.256 -9.25628 13.1413 -9.35201 5.55003 TIMING: 6284000 CPU: 16346, 0.00256851/step Wall: 16346, 0.00256851/step, 2.65128 hours remaining, 210.273438 MB of memory in use. ENERGY: 6284000 586.9428 1830.8789 1732.0056 104.4043 -212256.1432 18335.1677 0.0000 0.0000 34441.4914 -155225.2527 298.6945 -189666.7441 -155137.0929 299.5912 101.8689 132.1831 560975.2522 3.4853 3.4281 LDB: ============= START OF LOAD BALANCING ============== 16350.1 LDB: ============== END OF LOAD BALANCING =============== 16350.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16350.1 LDB: ============= START OF LOAD BALANCING ============== 16350.3 LDB: Largest compute 5842 load 0.022658 is 19.0% of average load 0.119280 LDB: Average compute 0.001345 is 1.1% of average load 0.119280 LDB: TIME 16350.3 LOAD: AVG 0.11928 MAX 0.165244 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 16350.3 LOAD: AVG 0.11928 MAX 0.165244 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: TIME 16350.3 LOAD: AVG 0.11928 MAX 0.165244 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: ============== END OF LOAD BALANCING =============== 16350.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16350.3 PRESSURE: 6285000 -116.677 -195.319 148.421 -195.318 -72.3983 23.9715 148.421 23.9711 -277.105 GPRESSURE: 6285000 -68.8251 -240.366 145.879 -148.606 -75.7475 -67.4751 174.081 62.8728 -218.915 PRESSAVG: 6285000 36.3827 -28.4196 25.8598 -28.4196 0.529833 -4.17051 25.8598 -4.17053 -10.051 GPRESSAVG: 6285000 36.5908 -27.9983 25.6271 -28.3653 0.31835 -4.40764 25.6361 -4.98311 -10.2907 TIMING: 6285000 CPU: 16348.6, 0.00258253/step Wall: 16348.6, 0.00258253/step, 2.66503 hours remaining, 212.066406 MB of memory in use. ENERGY: 6285000 604.5982 1753.7449 1731.4783 98.5961 -211893.9829 18010.4510 0.0000 0.0000 34590.6659 -155104.4484 299.9882 -189695.1143 -155012.7200 299.5633 -155.3932 -121.1627 563423.2451 8.9538 8.8728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6285000 WRITING COORDINATES TO DCD FILE MD.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 -32.7055 84.8326 -97.2658 84.8327 -115.212 88.1703 -97.2663 88.1696 -71.5657 GPRESSURE: 6286000 -33.2772 105.218 -168.23 67.0862 -94.4683 189.624 -123.547 103.21 7.96006 PRESSAVG: 6286000 41.8698 -37.8153 -2.035 -37.8153 -21.7869 -20.7743 -2.03502 -20.7742 -30.0399 GPRESSAVG: 6286000 41.9098 -37.5362 -1.95301 -37.8208 -21.9356 -20.815 -2.06346 -19.8061 -29.7188 TIMING: 6286000 CPU: 16351.2, 0.00260371/step Wall: 16351.2, 0.00260371/step, 2.68616 hours remaining, 212.191406 MB of memory in use. ENERGY: 6286000 559.7747 1815.1521 1710.5144 105.3103 -212092.0761 17993.2125 0.0000 0.0000 34844.0183 -155064.0938 302.1854 -189908.1121 -154971.8863 299.8773 -73.1610 -39.9285 564068.2855 -3.3190 -3.2482 PRESSURE: 6287000 23.6575 16.0628 28.6392 16.0622 283.361 60.8166 28.641 60.8158 330.268 GPRESSURE: 6287000 68.1366 51.4765 -5.14771 39.9568 284.954 183.138 87.1645 -31.1606 380.483 PRESSAVG: 6287000 -7.88527 -31.4499 -28.6953 -31.4499 -4.31387 -5.93563 -28.6953 -5.93562 11.3343 GPRESSAVG: 6287000 -7.95905 -31.7551 -28.6652 -31.1256 -4.08827 -5.86192 -28.9372 -6.0438 11.217 TIMING: 6287000 CPU: 16353.8, 0.0025788/step Wall: 16353.8, 0.0025788/step, 2.65975 hours remaining, 212.191406 MB of memory in use. ENERGY: 6287000 606.1704 1778.2043 1746.0668 108.0578 -212466.2148 18475.5190 0.0000 0.0000 34631.9496 -155120.2469 300.3462 -189752.1965 -155016.8218 300.0509 212.4290 244.5247 561214.7893 -0.2883 -0.2768 PRESSURE: 6288000 -146.746 -8.19742 -85.7712 -8.19682 3.34313 -22.7054 -85.7706 -22.7053 -209.755 GPRESSURE: 6288000 -107.343 -52.8799 -77.5538 60.4959 5.23462 13.4348 -37.2416 -69.9061 -130.958 PRESSAVG: 6288000 -9.15639 -29.6457 -24.8621 -29.6458 -18.9249 -20.0621 -24.8622 -20.0621 17.3468 GPRESSAVG: 6288000 -9.06995 -29.9146 -24.5459 -29.4694 -18.7518 -20.1376 -25.0073 -20.0486 17.2897 TIMING: 6288000 CPU: 16356.4, 0.00257759/step Wall: 16356.4, 0.00257759/step, 2.65778 hours remaining, 212.191406 MB of memory in use. ENERGY: 6288000 562.2435 1779.7129 1721.0966 91.7645 -212219.9716 18057.0680 0.0000 0.0000 34376.2243 -155631.8617 298.1284 -190008.0861 -155542.9317 299.1727 -117.7193 -77.6886 560827.5807 -3.5782 -3.5107 LDB: ============= START OF LOAD BALANCING ============== 16360.4 LDB: ============== END OF LOAD BALANCING =============== 16360.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16360.4 LDB: ============= START OF LOAD BALANCING ============== 16360.7 LDB: Largest compute 5842 load 0.022225 is 18.6% of average load 0.119245 LDB: Average compute 0.001349 is 1.1% of average load 0.119245 LDB: TIME 16360.7 LOAD: AVG 0.119245 MAX 0.168597 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.422 MB LDB: TIME 16360.7 LOAD: AVG 0.119245 MAX 0.168597 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.621 MB LDB: TIME 16360.7 LOAD: AVG 0.119245 MAX 0.168597 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16360.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16360.7 PRESSURE: 6289000 83.1135 33.1124 -175.913 33.1123 -56.0275 88.2947 -175.913 88.2943 -273.553 GPRESSURE: 6289000 95.5683 -19.1186 -159.564 74.0102 -39.359 129.722 -166.854 29.7704 -199.779 PRESSAVG: 6289000 -5.8236 3.52658 -3.33607 3.52663 3.27032 9.41858 -3.33607 9.41864 -1.28544 GPRESSAVG: 6289000 -5.73926 3.5026 -3.63633 3.40233 2.98355 9.44767 -3.0642 9.83179 -1.14 TIMING: 6289000 CPU: 16359, 0.00259453/step Wall: 16359, 0.00259453/step, 2.67453 hours remaining, 210.070312 MB of memory in use. ENERGY: 6289000 602.8431 1772.4232 1730.7893 113.6752 -212252.9973 18213.8772 0.0000 0.0000 34439.6786 -155379.7109 298.6788 -189819.3895 -155280.0863 298.6623 -82.1557 -47.8565 563323.2512 -1.2796 -1.2986 PRESSURE: 6290000 21.9421 65.0886 -120.222 65.09 -152.033 -67.815 -120.22 -67.8155 -169.044 GPRESSURE: 6290000 16.9369 57.2794 -70.659 29.719 -123.144 -73.8951 -180.134 -25.3828 -95.8569 PRESSAVG: 6290000 0.471794 15.9974 -1.12506 15.9974 22.4532 -9.88076 -1.12504 -9.88075 -16.3361 GPRESSAVG: 6290000 0.666557 16.2844 -0.972716 15.6565 22.2605 -9.63889 -1.17587 -9.94226 -16.2264 TIMING: 6290000 CPU: 16361.6, 0.00257662/step Wall: 16361.6, 0.00257662/step, 2.65535 hours remaining, 210.070312 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: 6290000 592.5941 1796.2132 1731.7899 97.6031 -212107.1736 17986.0994 0.0000 0.0000 34429.7176 -155473.1561 298.5924 -189902.8738 -155386.6128 298.8963 -99.7117 -67.3548 560606.9949 2.1963 2.2336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6290000 WRITING COORDINATES TO DCD FILE MD.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 -163.676 -68.9854 -29.3675 -68.9857 -73.2184 122.113 -29.367 122.112 299.075 GPRESSURE: 6291000 -159.599 -65.7722 17.7407 -148.254 -39.7832 77.9139 -44.2618 166.148 374.665 PRESSAVG: 6291000 2.5616 -25.4399 -5.85624 -25.4399 -12.9455 -5.25109 -5.85617 -5.25109 -1.98864 GPRESSAVG: 6291000 2.35549 -25.241 -5.77683 -25.1738 -12.6214 -5.56815 -5.82047 -5.26372 -2.35052 TIMING: 6291000 CPU: 16364.1, 0.00259471/step Wall: 16364.1, 0.00259471/step, 2.67328 hours remaining, 210.070312 MB of memory in use. ENERGY: 6291000 574.0044 1716.4636 1738.9114 104.1323 -212409.6140 18328.8497 0.0000 0.0000 34410.5820 -155536.6706 298.4264 -189947.2526 -155449.8794 298.7989 20.7269 58.4275 561860.3361 -4.1242 -4.2055 PRESSURE: 6292000 -44.7298 -56.4676 -41.1051 -56.4684 -133.182 47.0783 -41.1052 47.0762 48.8429 GPRESSURE: 6292000 -48.1583 -49.4414 -21.1618 -84.2507 -67.2575 48.9531 -74.4094 9.69003 83.595 PRESSAVG: 6292000 -67.1378 -15.5307 19.8294 -15.5306 29.0785 29.957 19.8295 29.957 29.9196 GPRESSAVG: 6292000 -66.8841 -15.7959 19.901 -15.3609 29.2579 30.055 19.8502 30.1146 29.873 TIMING: 6292000 CPU: 16366.7, 0.00257682/step Wall: 16366.7, 0.00257682/step, 2.65413 hours remaining, 210.070312 MB of memory in use. ENERGY: 6292000 595.7840 1790.6002 1729.0102 109.1259 -212353.5818 18245.4212 0.0000 0.0000 34325.8452 -155557.7949 297.6915 -189883.6401 -155468.8657 298.6042 -43.0230 -10.6069 561786.5243 -2.7132 -2.5844 LDB: ============= START OF LOAD BALANCING ============== 16370.8 LDB: ============== END OF LOAD BALANCING =============== 16370.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16370.8 LDB: ============= START OF LOAD BALANCING ============== 16371 LDB: Largest compute 5842 load 0.020272 is 17.0% of average load 0.119173 LDB: Average compute 0.001343 is 1.1% of average load 0.119173 LDB: TIME 16371 LOAD: AVG 0.119173 MAX 0.169212 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 16371 LOAD: AVG 0.119173 MAX 0.169212 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 16371 LOAD: AVG 0.119173 MAX 0.169212 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16371 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16371 PRESSURE: 6293000 -163.532 -37.6934 -160.554 -37.693 -198.236 53.2574 -160.554 53.2569 38.2437 GPRESSURE: 6293000 -150.079 -142.407 -129.213 99.644 -127.386 -1.62815 -101.335 69.0141 55.2315 PRESSAVG: 6293000 1.68181 44.7718 -22.6429 44.7718 -20.3427 -32.9936 -22.6429 -32.9936 15.1342 GPRESSAVG: 6293000 1.62459 45.0286 -22.9334 44.753 -20.5967 -32.9172 -22.6759 -32.8684 15.2632 TIMING: 6293000 CPU: 16369.3, 0.00258688/step Wall: 16369.3, 0.00258688/step, 2.66377 hours remaining, 211.554688 MB of memory in use. ENERGY: 6293000 621.2828 1786.5174 1741.0567 87.0505 -212541.6789 18195.2701 0.0000 0.0000 34383.4895 -155727.0119 298.1915 -190110.5014 -155632.2079 298.3501 -107.8414 -74.0778 562003.4524 -1.1756 -1.2363 PRESSURE: 6294000 -201.501 -161.866 -134.534 -161.868 -136.373 -18.8302 -134.533 -18.8306 -145.317 GPRESSURE: 6294000 -172.813 -216.225 -51.3856 -83.3901 -98.5607 59.531 -183.594 -108.725 -109.904 PRESSAVG: 6294000 -34.1499 -5.34932 1.30567 -5.34938 6.64002 -13.115 1.30569 -13.115 31.0006 GPRESSAVG: 6294000 -33.9885 -5.48361 1.85092 -5.32752 6.58242 -13.3365 0.849993 -12.9369 30.7843 TIMING: 6294000 CPU: 16371.9, 0.00256976/step Wall: 16371.9, 0.00256976/step, 2.64542 hours remaining, 211.554688 MB of memory in use. ENERGY: 6294000 596.0617 1804.8962 1744.0737 106.9251 -212195.0020 18098.3769 0.0000 0.0000 34286.7959 -155557.8725 297.3529 -189844.6684 -155472.1224 298.7700 -161.0638 -127.0926 560928.7395 1.1636 1.1261 PRESSURE: 6295000 21.8704 -18.1029 -177.935 -18.1035 260.195 -25.941 -177.936 -25.9392 -34.2024 GPRESSURE: 6295000 39.5934 -74.9269 -120.543 -58.6003 278.49 38.0999 -207.997 -104.933 26.3945 PRESSAVG: 6295000 34.905 -8.79082 -9.69109 -8.79085 -10.0713 3.00043 -9.69112 3.00044 -3.02635 GPRESSAVG: 6295000 34.9701 -8.39468 -10.074 -9.39316 -10.0978 3.37931 -9.20585 2.71867 -3.10598 TIMING: 6295000 CPU: 16374.5, 0.00257139/step Wall: 16374.5, 0.00257139/step, 2.64639 hours remaining, 211.554688 MB of memory in use. ENERGY: 6295000 589.8597 1757.4372 1737.8633 108.3072 -212631.0378 18514.7975 0.0000 0.0000 34367.5655 -155555.2074 298.0534 -189922.7728 -155468.1808 298.4133 82.6209 114.8260 560719.5173 7.2691 7.2554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6295000 WRITING COORDINATES TO DCD FILE MD.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 93.4266 -2.89057 47.8772 -2.89068 -288.001 60.9196 47.8771 60.9212 -68.2967 GPRESSURE: 6296000 106.249 -33.5236 57.6106 76.3131 -268.333 133.329 -12.3174 84.216 -9.13654 PRESSAVG: 6296000 -23.3343 18.3201 -12.099 18.3201 -23.524 -15.7559 -12.0991 -15.7559 56.3035 GPRESSAVG: 6296000 -23.1889 18.1112 -12.0368 18.839 -23.6003 -15.6628 -12.7536 -15.587 56.1973 TIMING: 6296000 CPU: 16377.1, 0.00265898/step Wall: 16377.1, 0.00265898/step, 2.73579 hours remaining, 211.554688 MB of memory in use. ENERGY: 6296000 609.5040 1782.4602 1733.1329 129.4620 -212388.8989 18156.8607 0.0000 0.0000 34486.9677 -155490.5114 299.0889 -189977.4791 -155395.6741 298.2305 -87.6239 -57.0734 561733.2335 3.1484 3.1361 LDB: ============= START OF LOAD BALANCING ============== 16381.2 LDB: ============== END OF LOAD BALANCING =============== 16381.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16381.2 LDB: ============= START OF LOAD BALANCING ============== 16381.4 LDB: Largest compute 5842 load 0.021329 is 17.9% of average load 0.119326 LDB: Average compute 0.001347 is 1.1% of average load 0.119326 LDB: TIME 16381.4 LOAD: AVG 0.119326 MAX 0.16619 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 16381.4 LOAD: AVG 0.119326 MAX 0.16619 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.992 MB LDB: TIME 16381.4 LOAD: AVG 0.119326 MAX 0.16619 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.992 MB LDB: ============== END OF LOAD BALANCING =============== 16381.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16381.4 PRESSURE: 6297000 130.342 -29.1053 18.5722 -29.1064 169.466 -36.4716 18.5717 -36.4711 -134.055 GPRESSURE: 6297000 116.742 20.9118 68.4664 -106.816 222.538 -110.689 1.94529 -98.314 -60.7939 PRESSAVG: 6297000 -28.9088 -23.5074 -27.0194 -23.5074 41.134 -24.3853 -27.0195 -24.3853 -25.6754 GPRESSAVG: 6297000 -29.0705 -23.899 -27.0105 -23.4876 41.3756 -24.7774 -26.5561 -24.0791 -25.6592 TIMING: 6297000 CPU: 16379.7, 0.00259272/step Wall: 16379.7, 0.00259272/step, 2.66691 hours remaining, 211.613281 MB of memory in use. ENERGY: 6297000 598.6463 1745.8238 1728.5657 92.2413 -212395.0290 18255.7441 0.0000 0.0000 34579.2279 -155394.7798 299.8890 -189974.0077 -155292.6553 299.1497 55.2509 92.8285 560704.1930 -4.4834 -4.4514 PRESSURE: 6298000 70.1195 15.3957 -40.7792 15.3954 47.1764 -96.1891 -40.7793 -96.1901 51.0597 GPRESSURE: 6298000 94.0536 -21.0995 -36.829 140.365 82.218 -94.9526 -5.70033 -24.6634 94.4382 PRESSAVG: 6298000 -12.469 -29.7581 4.75569 -29.7581 20.3854 -5.73269 4.75569 -5.73268 0.439145 GPRESSAVG: 6298000 -11.9764 -29.5453 4.67157 -29.7474 20.0488 -5.61283 4.75334 -5.50873 0.564434 TIMING: 6298000 CPU: 16382.3, 0.00257055/step Wall: 16382.3, 0.00257055/step, 2.64338 hours remaining, 211.816406 MB of memory in use. ENERGY: 6298000 583.7348 1801.0446 1733.4597 99.0093 -212443.6705 18284.8866 0.0000 0.0000 34507.4694 -155434.0661 299.2667 -189941.5355 -155337.0418 299.0965 56.1185 90.2366 560267.3478 2.7852 2.8790 PRESSURE: 6299000 172.71 16.6624 69.1591 16.6636 185.769 -97.8852 69.1596 -97.8847 94.2711 GPRESSURE: 6299000 224.834 31.9574 99.9162 -5.58715 235.473 -133.268 20.79 -16.7964 95.6334 PRESSAVG: 6299000 -27.8927 -2.14294 53.1506 -2.14299 -1.2953 -31.2615 53.1506 -31.2615 10.2801 GPRESSAVG: 6299000 -28.0984 -1.83469 52.9933 -2.61058 -0.964417 -31.0099 52.8934 -31.7838 10.3238 TIMING: 6299000 CPU: 16384.8, 0.00256924/step Wall: 16384.8, 0.00256924/step, 2.64132 hours remaining, 211.816406 MB of memory in use. ENERGY: 6299000 560.4176 1705.5109 1718.6811 107.1657 -212505.0824 18572.8924 0.0000 0.0000 34572.5831 -155267.8316 299.8314 -189840.4147 -155174.3801 299.4950 150.9166 185.3134 561169.6165 -6.3026 -6.2464 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 6300000 -10.1934 -34.52 21.7136 -34.5213 -57.7952 25.7947 21.7139 25.7933 -56.165 GPRESSURE: 6300000 12.6244 -96.2581 -31.9029 1.75194 -24.1432 17.5592 111.334 60.951 -20.0816 PRESSAVG: 6300000 36.4126 16.5685 23.162 16.5685 0.243921 -12.0712 23.162 -12.0712 -29.277 GPRESSAVG: 6300000 36.501 16.4601 22.8897 16.7808 0.140738 -12.5088 23.4259 -11.5221 -29.3082 TIMING: 6300000 CPU: 16387.4, 0.00258752/step Wall: 16387.4, 0.00258752/step, 2.6594 hours remaining, 211.941406 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: 6300000 611.4123 1817.5462 1741.5252 96.0055 -212031.7221 18101.9805 0.0000 0.0000 34498.1088 -155165.1436 299.1855 -189663.2524 -155070.2603 299.6381 -41.3845 -10.5335 561661.5490 2.4598 2.4445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6300000 LDB: ============= START OF LOAD BALANCING ============== 16391.5 LDB: ============== END OF LOAD BALANCING =============== 16391.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16391.5 LDB: ============= START OF LOAD BALANCING ============== 16391.7 LDB: Largest compute 5842 load 0.021723 is 18.2% of average load 0.119186 LDB: Average compute 0.001346 is 1.1% of average load 0.119186 LDB: TIME 16391.7 LOAD: AVG 0.119186 MAX 0.169098 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 16391.7 LOAD: AVG 0.119186 MAX 0.169098 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 16391.7 LOAD: AVG 0.119186 MAX 0.169098 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 16391.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16391.7 PRESSURE: 6301000 -166.853 -1.82665 -6.08758 -1.82542 53.845 -36.6425 -6.08699 -36.642 131.109 GPRESSURE: 6301000 -83.9867 60.3319 -78.5834 -55.3764 54.1086 -64.0129 84.4817 -36.3878 145.634 PRESSAVG: 6301000 30.1319 -13.8257 -8.70608 -13.8257 -11.0796 7.93411 -8.70608 7.93411 -20.5201 GPRESSAVG: 6301000 30.3566 -13.9191 -8.28699 -13.9004 -11.1157 8.52446 -8.71687 8.00299 -20.5338 TIMING: 6301000 CPU: 16390, 0.00258913/step Wall: 16390, 0.00258913/step, 2.66033 hours remaining, 211.296875 MB of memory in use. ENERGY: 6301000 588.4724 1726.8444 1713.4058 104.1598 -212353.8547 18336.7895 0.0000 0.0000 34616.2944 -155267.8885 300.2105 -189884.1829 -155178.5038 299.2599 6.0337 38.5852 562500.0683 -0.4893 -0.4310 PRESSURE: 6302000 -162.656 -169.69 -0.512548 -169.69 -4.62536 -99.903 -0.511302 -99.9042 143.332 GPRESSURE: 6302000 -141.671 -62.4005 28.1943 -175.573 66.5964 -88.4722 -7.46033 -79.957 148.225 PRESSAVG: 6302000 -32.1748 7.76692 -0.302852 7.76695 12.907 -0.504545 -0.302832 -0.504523 15.4001 GPRESSAVG: 6302000 -31.8877 8.38232 -0.409472 7.83615 12.6369 -0.834151 0.131846 -0.536536 15.3559 TIMING: 6302000 CPU: 16392.6, 0.00256287/step Wall: 16392.6, 0.00256287/step, 2.63264 hours remaining, 211.296875 MB of memory in use. ENERGY: 6302000 626.6051 1810.1926 1713.5468 93.2035 -212195.8808 18328.6423 0.0000 0.0000 34604.6805 -155019.0101 300.1097 -189623.6906 -154926.1838 299.5480 -7.9834 24.3835 562556.4687 -1.2892 -1.2983 PRESSURE: 6303000 -152.975 -167.44 -52.3555 -167.439 25.3149 -65.2649 -52.3541 -65.2665 -275.658 GPRESSURE: 6303000 -85.4561 -163.458 -66.9761 -172.391 49.31 -156.536 -84.258 -85.6509 -259.688 PRESSAVG: 6303000 4.01091 -4.71519 5.19836 -4.71517 -6.28174 34.2311 5.19833 34.2311 8.89576 GPRESSAVG: 6303000 3.79632 -4.61453 5.21757 -5.00275 -6.0818 33.9564 4.39468 34.3547 9.02328 TIMING: 6303000 CPU: 16395.2, 0.00257778/step Wall: 16395.2, 0.00257778/step, 2.64724 hours remaining, 211.296875 MB of memory in use. ENERGY: 6303000 612.0065 1752.6942 1713.2095 107.3799 -212431.1155 18121.3051 0.0000 0.0000 34498.0071 -155626.5133 299.1846 -190124.5204 -155526.7848 299.4438 -134.4394 -98.6115 561019.8586 2.2083 2.2459 PRESSURE: 6304000 -102.78 131.871 10.7665 131.872 285.43 -85.7542 10.7677 -85.7541 46.633 GPRESSURE: 6304000 -72.4161 194.223 66.343 140.797 307.488 -145.231 21.1559 -77.0871 85.7788 PRESSAVG: 6304000 -33.3731 7.03214 -19.2996 7.03218 25.8909 16.1987 -19.2996 16.1987 13.3258 GPRESSAVG: 6304000 -33.4236 6.81131 -19.2668 7.63534 26.1209 16.3264 -18.8973 15.6584 13.1632 TIMING: 6304000 CPU: 16397.7, 0.00256459/step Wall: 16397.7, 0.00256459/step, 2.63298 hours remaining, 211.296875 MB of memory in use. ENERGY: 6304000 604.6135 1749.4583 1739.6122 99.4818 -212765.6849 18428.1852 0.0000 0.0000 34649.2672 -155495.0667 300.4964 -190144.3338 -155404.1739 298.3897 76.4275 106.9503 559223.7275 1.9478 1.9535 LDB: ============= START OF LOAD BALANCING ============== 16401.8 LDB: ============== END OF LOAD BALANCING =============== 16401.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16401.8 LDB: ============= START OF LOAD BALANCING ============== 16402 LDB: Largest compute 5842 load 0.021987 is 18.4% of average load 0.119254 LDB: Average compute 0.001352 is 1.1% of average load 0.119254 LDB: TIME 16402 LOAD: AVG 0.119254 MAX 0.163682 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 16402 LOAD: AVG 0.119254 MAX 0.163682 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 16402 LOAD: AVG 0.119254 MAX 0.163682 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 16402 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16402 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6305000 WRITING COORDINATES TO RESTART FILE AT STEP 6305000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6305000 64.5565 107.944 -32.6329 107.944 194.966 -29.6847 -32.6335 -29.6851 -115.486 GPRESSURE: 6305000 99.705 83.5491 -38.4918 160.28 258.888 7.39412 -17.1291 -84.9542 -127.489 PRESSAVG: 6305000 11.0469 23.835 13.007 23.835 -8.0946 -11.8883 13.0069 -11.8883 5.96669 GPRESSAVG: 6305000 10.9484 23.487 12.8642 23.6734 -8.10026 -11.7873 12.522 -11.6281 6.05676 TIMING: 6305000 CPU: 16400.3, 0.00259678/step Wall: 16400.3, 0.00259678/step, 2.6653 hours remaining, 212.007812 MB of memory in use. ENERGY: 6305000 610.4695 1755.2129 1747.8961 110.1218 -212438.5749 18282.0339 0.0000 0.0000 34636.0298 -155296.8110 300.3816 -189932.8408 -155204.0760 299.6802 48.0124 77.0345 561851.0310 2.9730 2.9683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6305000 WRITING VELOCITIES TO RESTART FILE AT STEP 6305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6306000 -49.3447 199.794 -29.7661 199.794 43.5972 41.9749 -29.7668 41.9735 -42.9965 GPRESSURE: 6306000 -29.7276 238.933 -41.3023 166.58 88.4318 55.9849 -106.473 29.0072 -23.6824 PRESSAVG: 6306000 -8.36347 5.33193 -15.7558 5.33195 8.90851 -4.65483 -15.7558 -4.65485 5.58547 GPRESSAVG: 6306000 -8.47665 5.6709 -15.4999 4.87079 8.87469 -4.60714 -15.3873 -4.8106 5.5958 TIMING: 6306000 CPU: 16402.9, 0.00258099/step Wall: 16402.9, 0.00258099/step, 2.64838 hours remaining, 212.007812 MB of memory in use. ENERGY: 6306000 617.7509 1766.4890 1747.6037 101.0430 -212259.5737 18161.2465 0.0000 0.0000 34521.7870 -155343.6536 299.3908 -189865.4405 -155250.3326 299.4280 -16.2480 11.6739 561287.7379 2.0435 1.9979 PRESSURE: 6307000 -161.236 -14.0809 -91.9179 -14.0807 -150.768 128.632 -91.9186 128.633 -291.536 GPRESSURE: 6307000 -116.588 48.4671 -75.6909 -13.8096 -117.215 92.6319 -174.104 110.09 -273.982 PRESSAVG: 6307000 -20.3593 15.7975 -23.3954 15.7975 16.9049 6.63814 -23.3954 6.63816 -6.53314 GPRESSAVG: 6307000 -19.926 15.8741 -23.705 16.1181 16.6741 6.80114 -23.4822 6.21355 -6.8373 TIMING: 6307000 CPU: 16405.5, 0.00257909/step Wall: 16405.5, 0.00257909/step, 2.64572 hours remaining, 212.007812 MB of memory in use. ENERGY: 6307000 671.8121 1807.3041 1716.4417 89.1866 -212307.2340 18148.3192 0.0000 0.0000 34702.0032 -155172.1671 300.9538 -189874.1703 -155086.8547 299.2894 -201.1800 -169.2616 562761.4385 -3.3292 -3.3631 PRESSURE: 6308000 37.07 94.5343 -21.5176 94.5357 -201.223 -102.32 -21.5171 -102.32 125.51 GPRESSURE: 6308000 61.907 135.827 0.434724 74.9859 -145.911 -140.087 -89.6068 -55.2845 140.278 PRESSAVG: 6308000 -0.770861 11.8008 23.9789 11.8007 -15.0814 34.0431 23.9789 34.0431 10.8083 GPRESSAVG: 6308000 -1.03607 11.5764 23.6935 12.1705 -14.8849 33.997 23.9183 34.3543 10.8347 TIMING: 6308000 CPU: 16408.1, 0.00257206/step Wall: 16408.1, 0.00257206/step, 2.63779 hours remaining, 212.007812 MB of memory in use. ENERGY: 6308000 623.5452 1777.7309 1737.9695 103.4512 -212336.1749 18390.6382 0.0000 0.0000 34492.7413 -155210.0986 299.1389 -189702.8399 -155124.0455 299.9272 -12.8810 18.7582 562057.3610 -1.6813 -1.6954 LDB: ============= START OF LOAD BALANCING ============== 16412.1 LDB: ============== END OF LOAD BALANCING =============== 16412.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16412.1 LDB: ============= START OF LOAD BALANCING ============== 16412.4 LDB: Largest compute 5842 load 0.022596 is 18.9% of average load 0.119265 LDB: Average compute 0.001343 is 1.1% of average load 0.119265 LDB: TIME 16412.4 LOAD: AVG 0.119265 MAX 0.166357 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 16412.4 LOAD: AVG 0.119265 MAX 0.166357 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 16412.4 LOAD: AVG 0.119265 MAX 0.166357 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16412.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16412.4 PRESSURE: 6309000 -47.3916 177.411 116.718 177.41 -161.908 19.3065 116.719 19.3072 123.961 GPRESSURE: 6309000 19.7643 152.268 85.4255 75.7516 -155.903 55.6291 164.188 -14.1981 160.862 PRESSAVG: 6309000 3.46231 20.7395 -17.9789 20.7395 -16.5979 9.36693 -17.9789 9.36695 5.08334 GPRESSAVG: 6309000 3.49891 20.6368 -18.1582 20.5832 -16.3852 9.36725 -17.2614 9.25953 4.90925 TIMING: 6309000 CPU: 16410.7, 0.00259647/step Wall: 16410.7, 0.00259647/step, 2.6621 hours remaining, 211.097656 MB of memory in use. ENERGY: 6309000 604.4846 1830.0868 1720.6647 93.3121 -211984.5860 18070.0229 0.0000 0.0000 34540.4639 -155125.5510 299.5528 -189666.0149 -155028.0625 300.0920 -28.4460 8.2414 561108.7638 -2.6841 -2.6590 PRESSURE: 6310000 -473.507 -22.6678 114.529 -22.666 -124.195 -105.611 114.53 -105.611 -293.576 GPRESSURE: 6310000 -448.62 0.120888 2.62819 -17.6741 -137.059 -108.545 146.145 -134.126 -207.808 PRESSAVG: 6310000 3.66423 27.2212 -29.6493 27.2211 -15.0563 4.56845 -29.6493 4.56837 4.23262 GPRESSAVG: 6310000 3.44013 27.4593 -29.2394 27.066 -15.1313 4.08989 -30.6047 4.38691 4.33392 TIMING: 6310000 CPU: 16413.2, 0.00258014/step Wall: 16413.2, 0.00258014/step, 2.64465 hours remaining, 211.097656 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: 6310000 600.0500 1749.6318 1732.3246 103.7562 -211902.6431 17796.4546 0.0000 0.0000 34527.9700 -155392.4559 299.4445 -189920.4259 -155298.5324 299.3855 -297.0925 -264.4956 564409.5625 -2.3865 -2.4524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6310000 WRITING COORDINATES TO DCD FILE MD.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 -283.382 -46.6879 -67.9366 -46.689 -89.6117 121.474 -67.9364 121.475 -267.623 GPRESSURE: 6311000 -271.612 -39.1102 -72.5418 -87.0742 -68.1235 112.871 20.4858 146.208 -203.779 PRESSAVG: 6311000 -13.4802 -17.7476 -0.113901 -17.7476 10.0193 33.4971 -0.113933 33.4971 4.07474 GPRESSAVG: 6311000 -13.3101 -17.7448 -0.0478947 -17.8756 10.0466 33.9231 0.107462 33.6274 3.87066 TIMING: 6311000 CPU: 16415.9, 0.00268115/step Wall: 16415.9, 0.00268115/step, 2.74743 hours remaining, 211.222656 MB of memory in use. ENERGY: 6311000 602.4286 1860.5032 1723.7474 92.8126 -212436.3967 18103.1036 0.0000 0.0000 34457.6739 -155596.1273 298.8348 -190053.8013 -155496.6954 298.7240 -213.5390 -181.1715 564145.3151 0.2046 0.2024 PRESSURE: 6312000 109.699 -8.90467 -87.875 -8.90495 40.9573 74.3211 -87.8751 74.321 -27.5538 GPRESSURE: 6312000 160.319 60.0736 -8.86678 8.53313 63.3517 25.6534 -183.738 88.1878 2.83622 PRESSAVG: 6312000 48.517 1.54437 45.1908 1.54433 -35.1501 -7.33755 45.1908 -7.33754 -19.4634 GPRESSAVG: 6312000 48.5993 1.19126 45.1447 1.63415 -35.3435 -7.4846 44.8713 -7.30753 -19.1274 TIMING: 6312000 CPU: 16418.5, 0.0025645/step Wall: 16418.5, 0.0025645/step, 2.62719 hours remaining, 211.222656 MB of memory in use. ENERGY: 6312000 642.2489 1786.5652 1733.8534 98.5310 -212794.1699 18349.1312 0.0000 0.0000 34621.1569 -155562.6833 300.2526 -190183.8402 -155462.0252 299.0333 41.0341 75.5023 561096.6619 -2.0322 -1.9572 LDB: ============= START OF LOAD BALANCING ============== 16422.5 LDB: ============== END OF LOAD BALANCING =============== 16422.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16422.5 LDB: ============= START OF LOAD BALANCING ============== 16422.8 LDB: Largest compute 5842 load 0.022027 is 18.5% of average load 0.119173 LDB: Average compute 0.001348 is 1.1% of average load 0.119173 LDB: TIME 16422.8 LOAD: AVG 0.119173 MAX 0.164272 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.359 MB LDB: TIME 16422.8 LOAD: AVG 0.119173 MAX 0.164272 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: TIME 16422.8 LOAD: AVG 0.119173 MAX 0.164272 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: ============== END OF LOAD BALANCING =============== 16422.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16422.8 PRESSURE: 6313000 -12.4941 -122.957 58.8972 -122.957 49.6461 18.4147 58.8967 18.4151 163.198 GPRESSURE: 6313000 10.068 -105.774 115.139 -115.591 64.9224 -39.9758 36.0942 51.8565 221.644 PRESSAVG: 6313000 5.5124 12.936 14.8379 12.936 2.60522 -12.6308 14.8379 -12.6308 -31.3917 GPRESSAVG: 6313000 5.5302 12.7054 14.8355 12.8951 2.52044 -12.2851 14.8803 -12.5442 -31.1526 TIMING: 6313000 CPU: 16421.1, 0.00258262/step Wall: 16421.1, 0.00258262/step, 2.64504 hours remaining, 211.554688 MB of memory in use. ENERGY: 6313000 590.7900 1842.2044 1719.4295 115.6350 -212631.4812 18381.3725 0.0000 0.0000 34680.1672 -155301.8826 300.7644 -189982.0498 -155208.3639 298.8951 66.7833 98.8780 561207.8311 -7.7580 -7.7006 PRESSURE: 6314000 -96.6534 -32.3166 -55.9783 -32.3167 355.145 -16.7448 -55.9776 -16.7437 20.0396 GPRESSURE: 6314000 -36.0626 20.1939 -47.237 -25.7833 358.639 -40.787 -72.0364 12.6175 52.8587 PRESSAVG: 6314000 -48.6783 -0.601027 7.55586 -0.601009 32.2457 34.2036 7.55582 34.2036 2.92255 GPRESSAVG: 6314000 -48.7867 0.279438 7.39573 -1.12293 32.3318 33.6608 7.54867 34.2154 2.7059 TIMING: 6314000 CPU: 16423.6, 0.00257006/step Wall: 16423.6, 0.00257006/step, 2.63145 hours remaining, 211.753906 MB of memory in use. ENERGY: 6314000 613.1357 1770.4126 1703.2078 91.6814 -212201.9384 18129.8323 0.0000 0.0000 34528.4531 -155365.2156 299.4487 -189893.6687 -155270.0955 299.7620 92.8438 125.1450 559953.1020 -4.5034 -4.5830 PRESSURE: 6315000 -244.377 9.55422 -135.077 9.55459 44.0121 22.0417 -135.078 22.0423 -169.56 GPRESSURE: 6315000 -265.38 -44.261 -161.111 -8.14589 134.908 113.987 -130.422 -0.965117 -127.665 PRESSAVG: 6315000 -6.6985 -29.598 -8.49791 -29.598 13.29 -1.1122 -8.49795 -1.11225 3.93571 GPRESSAVG: 6315000 -6.69986 -30.1949 -8.53099 -29.2539 13.4359 -0.958244 -8.24836 -1.30833 3.74251 TIMING: 6315000 CPU: 16426.2, 0.00256528/step Wall: 16426.2, 0.00256528/step, 2.62585 hours remaining, 211.753906 MB of memory in use. ENERGY: 6315000 610.3570 1826.5030 1735.7350 103.3646 -212754.8081 18193.8403 0.0000 0.0000 34714.5375 -155570.4707 301.0625 -190285.0082 -155482.7099 298.8176 -123.3083 -86.0457 560672.5748 3.5091 3.4928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6315000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6315000 WRITING COORDINATES TO RESTART FILE AT STEP 6315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6316000 -14.9264 -144.458 -143.732 -144.457 -208.688 32.026 -143.731 32.0252 -229.328 GPRESSURE: 6316000 53.762 -144.297 -137.066 -176.488 -224.637 -12.2524 -149.271 138.654 -185.089 PRESSAVG: 6316000 -8.74766 -6.09414 4.04066 -6.09415 -33.1927 -2.78811 4.04069 -2.78808 44.0929 GPRESSAVG: 6316000 -8.47424 -5.93923 4.25833 -6.07495 -33.3206 -2.84078 3.88762 -2.57583 43.9232 TIMING: 6316000 CPU: 16428.8, 0.00261432/step Wall: 16428.8, 0.00261432/step, 2.67532 hours remaining, 211.753906 MB of memory in use. ENERGY: 6316000 609.9439 1821.5342 1714.9583 105.0097 -212145.6145 18077.4141 0.0000 0.0000 34546.7723 -155269.9820 299.6075 -189816.7544 -155181.2074 298.6693 -150.9805 -118.6546 562429.6362 0.7175 0.7094 LDB: ============= START OF LOAD BALANCING ============== 16432.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16432.8 LDB: =============== DONE WITH MIGRATION ================ 16432.8 LDB: ============= START OF LOAD BALANCING ============== 16433.1 LDB: Largest compute 5840 load 0.021639 is 18.2% of average load 0.119200 LDB: Average compute 0.001344 is 1.1% of average load 0.119200 LDB: TIME 16433.1 LOAD: AVG 0.1192 MAX 0.165324 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 16433.1 LOAD: AVG 0.1192 MAX 0.165324 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.887 MB LDB: TIME 16433.1 LOAD: AVG 0.1192 MAX 0.165324 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16433.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16433.1 PRESSURE: 6317000 -93.4124 -12.6993 61.3053 -12.6998 106.335 -75.2515 61.3054 -75.2507 -86.3601 GPRESSURE: 6317000 -73.8736 -93.3753 71.8228 45.8491 143.301 -36.1752 72.3582 -27.7984 -46.4417 PRESSAVG: 6317000 29.1173 -23.0194 33.3041 -23.0194 -24.4377 6.65435 33.304 6.65427 15.2834 GPRESSAVG: 6317000 28.9538 -23.0999 33.3925 -22.8547 -24.7078 6.79181 33.3299 6.66576 15.4629 TIMING: 6317000 CPU: 16431.4, 0.00258192/step Wall: 16431.4, 0.00258192/step, 2.64145 hours remaining, 212.125000 MB of memory in use. ENERGY: 6317000 610.9923 1836.5150 1723.5636 109.4913 -212195.5818 18257.9459 0.0000 0.0000 34420.9186 -155236.1549 298.5161 -189657.0736 -155136.1669 299.5651 -24.4793 7.6619 561840.9936 6.6543 6.5697 PRESSURE: 6318000 139.082 -128.202 63.8264 -128.203 70.0044 36.0278 63.826 36.0279 54.8437 GPRESSURE: 6318000 119.532 -58.3715 47.9271 -224.855 107.537 40.2999 91.1821 56.8071 134.981 PRESSAVG: 6318000 16.1812 -6.57622 -16.6579 -6.57625 36.3423 14.0038 -16.6578 14.0038 -42.0239 GPRESSAVG: 6318000 15.7944 -6.7678 -17.012 -6.75041 36.5146 13.9014 -16.5884 14.0918 -41.8521 TIMING: 6318000 CPU: 16434, 0.00257167/step Wall: 16434, 0.00257167/step, 2.63025 hours remaining, 212.195312 MB of memory in use. ENERGY: 6318000 579.9102 1742.4240 1689.2985 94.3265 -212114.1429 18289.8251 0.0000 0.0000 34520.8587 -155197.5000 299.3828 -189718.3587 -155099.0358 299.5505 87.9768 120.6833 560304.1819 3.4999 3.4856 PRESSURE: 6319000 109.113 -159.838 -79.1589 -159.838 -4.99736 63.8558 -79.1582 63.8575 -121.939 GPRESSURE: 6319000 148.134 -118.056 -122.722 -169.724 -19.6864 -48.0871 -41.1756 146.451 -55.6508 PRESSAVG: 6319000 -3.04018 -44.9296 -5.14904 -44.9296 5.16302 -9.18026 -5.14907 -9.18029 11.5827 GPRESSAVG: 6319000 -2.75872 -44.8343 -5.27025 -45.0348 4.99966 -9.08668 -5.13929 -9.35398 11.6097 TIMING: 6319000 CPU: 16436.5, 0.00257107/step Wall: 16436.5, 0.00257107/step, 2.62892 hours remaining, 212.195312 MB of memory in use. ENERGY: 6319000 638.3439 1844.5464 1726.7677 101.7198 -212401.5279 18272.4759 0.0000 0.0000 34444.4936 -155373.1806 298.7205 -189817.6742 -155276.6146 299.8021 -5.9410 24.2654 562358.9792 4.5685 4.6169 PRESSURE: 6320000 53.1689 -127.742 121.721 -127.741 -40.8421 17.4681 121.721 17.4686 -76.7438 GPRESSURE: 6320000 136.829 -104.416 174.448 -184.612 -43.2614 5.15746 56.2398 53.3765 -40.8051 PRESSAVG: 6320000 27.1992 -22.3778 -2.24201 -22.3778 7.3651 6.36007 -2.24201 6.36005 -13.3925 GPRESSAVG: 6320000 27.6261 -22.4161 -2.34677 -22.3585 7.19112 6.70159 -2.50673 6.18628 -13.7218 TIMING: 6320000 CPU: 16439.1, 0.00256775/step Wall: 16439.1, 0.00256775/step, 2.62482 hours remaining, 212.195312 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: 6320000 584.7317 1850.8852 1695.6224 104.8789 -212391.8547 18333.2945 0.0000 0.0000 34455.0985 -155367.3435 298.8125 -189822.4420 -155277.2765 299.0240 -21.4723 17.5875 562640.5477 7.0573 7.0318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6320000 WRITING COORDINATES TO DCD FILE MD.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 ============== 16443.2 LDB: ============== END OF LOAD BALANCING =============== 16443.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16443.2 LDB: ============= START OF LOAD BALANCING ============== 16443.4 LDB: Largest compute 5840 load 0.021971 is 18.4% of average load 0.119309 LDB: Average compute 0.001344 is 1.1% of average load 0.119309 LDB: TIME 16443.4 LOAD: AVG 0.119309 MAX 0.164648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.414 MB LDB: TIME 16443.4 LOAD: AVG 0.119309 MAX 0.164648 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 16443.4 LOAD: AVG 0.119309 MAX 0.164648 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16443.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16443.4 PRESSURE: 6321000 237.413 -76.1723 130.685 -76.1711 -75.0967 98.9014 130.685 98.9004 15.5454 GPRESSURE: 6321000 229.247 -40.9987 20.0183 -88.2579 27.848 164.853 76.1186 159.636 26.6305 PRESSAVG: 6321000 -10.8586 9.99007 3.89302 9.99007 23.3677 -12.5142 3.893 -12.5142 -5.75972 GPRESSAVG: 6321000 -11.1538 9.56389 4.02545 10.6165 23.6035 -12.9215 4.06851 -12.2839 -5.50186 TIMING: 6321000 CPU: 16441.7, 0.00259728/step Wall: 16441.7, 0.00259728/step, 2.65428 hours remaining, 211.011719 MB of memory in use. ENERGY: 6321000 565.7570 1823.8172 1716.1057 105.8735 -212288.5285 18070.0012 0.0000 0.0000 34809.6010 -155197.3728 301.8869 -190006.9738 -155106.3596 299.2337 59.2872 94.5751 561262.4778 2.2498 2.3159 PRESSURE: 6322000 -5.30035 82.8867 -120.337 82.8874 220.895 -64.3716 -120.336 -64.3728 -73.2636 GPRESSURE: 6322000 45.0045 165.866 -118.723 92.2433 261.322 -69.2111 -70.73 -48.2068 -69.6947 PRESSAVG: 6322000 15.3346 -10.3684 9.97569 -10.3684 -4.40886 13.7574 9.9757 13.7575 -23.2103 GPRESSAVG: 6322000 15.32 -10.0067 9.37271 -10.8552 -4.34913 13.9607 10.0024 13.3979 -23.4079 TIMING: 6322000 CPU: 16444.3, 0.00256532/step Wall: 16444.3, 0.00256532/step, 2.6209 hours remaining, 211.214844 MB of memory in use. ENERGY: 6322000 642.1370 1809.9271 1717.2536 95.3705 -212216.8394 18180.3942 0.0000 0.0000 34606.3737 -155165.3834 300.1244 -189771.7571 -155079.9055 299.5004 47.4438 78.8771 560756.2775 -4.0949 -4.1457 PRESSURE: 6323000 -99.0421 -11.8747 -68.4721 -11.8742 130.38 186.721 -68.4727 186.72 245.244 GPRESSURE: 6323000 -32.5638 -42.4534 -50.9593 -70.3351 157.355 197.606 -50.7374 193.774 258.054 PRESSAVG: 6323000 -7.49054 5.14595 34.9166 5.14593 7.98127 7.28457 34.9166 7.28462 -10.5307 GPRESSAVG: 6323000 -7.34143 5.25547 35.1143 4.67468 7.62032 7.33765 34.8842 7.52758 -10.4032 TIMING: 6323000 CPU: 16446.8, 0.00256966/step Wall: 16446.8, 0.00256966/step, 2.62463 hours remaining, 211.214844 MB of memory in use. ENERGY: 6323000 591.1247 1754.3517 1742.7843 96.5379 -212212.6754 18365.7816 0.0000 0.0000 34561.1124 -155100.9828 299.7319 -189662.0952 -154999.4664 300.5893 92.1940 127.6151 561358.9239 -3.3467 -3.3748 PRESSURE: 6324000 -147.627 39.0166 -172.156 39.0169 -67.3872 -70.806 -172.156 -70.8066 85.5621 GPRESSURE: 6324000 -114.789 -10.4202 -161.163 153.527 6.08744 50.2885 -127.711 9.67807 70.9768 PRESSAVG: 6324000 -11.8238 17.4418 -15.445 17.4417 30.0423 8.06802 -15.445 8.06798 0.413656 GPRESSAVG: 6324000 -12.068 17.068 -15.538 17.7518 30.3547 8.0105 -15.4857 8.12386 0.62569 TIMING: 6324000 CPU: 16449.4, 0.00256735/step Wall: 16449.4, 0.00256735/step, 2.62155 hours remaining, 211.214844 MB of memory in use. ENERGY: 6324000 625.9960 1804.2653 1717.7162 94.0941 -211971.1795 18276.1275 0.0000 0.0000 34439.9250 -155013.0553 298.6809 -189452.9803 -154924.2933 299.5068 -43.1508 -12.5750 563340.4383 6.2107 6.3042 LDB: ============= START OF LOAD BALANCING ============== 16453.4 LDB: ============== END OF LOAD BALANCING =============== 16453.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16453.4 LDB: ============= START OF LOAD BALANCING ============== 16453.7 LDB: Largest compute 5841 load 0.020589 is 17.3% of average load 0.119269 LDB: Average compute 0.001344 is 1.1% of average load 0.119269 LDB: TIME 16453.7 LOAD: AVG 0.119269 MAX 0.162275 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 16453.7 LOAD: AVG 0.119269 MAX 0.162275 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: TIME 16453.7 LOAD: AVG 0.119269 MAX 0.162275 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: ============== END OF LOAD BALANCING =============== 16453.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16453.7 WRITING COORDINATES TO DCD FILE MD.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: 6325000 68.9231 -169.732 24.3328 -169.733 253.821 33.4239 24.333 33.4245 211.896 GPRESSURE: 6325000 -17.3678 -191.83 -40.662 -126.097 366.924 119.582 29.177 26.1667 288.857 PRESSAVG: 6325000 -23.7962 24.5362 20.9391 24.5362 32.6909 5.53796 20.9391 5.53805 15.5077 GPRESSAVG: 6325000 -23.774 24.3098 20.8944 24.5246 32.7151 5.49312 20.7959 5.31346 15.3447 TIMING: 6325000 CPU: 16452.1, 0.00269643/step Wall: 16452.1, 0.00269643/step, 2.7526 hours remaining, 210.644531 MB of memory in use. ENERGY: 6325000 575.6752 1815.6579 1715.1197 100.8569 -212294.9640 18465.7375 0.0000 0.0000 34524.0830 -155097.8337 299.4108 -189621.9167 -155006.5456 299.6828 178.2134 212.8042 560955.3244 8.1341 8.0953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6325000 PRESSURE: 6326000 -286.394 66.716 126.705 66.7161 -488.432 -265.228 126.706 -265.227 -255.706 GPRESSURE: 6326000 -291.301 -21.7784 -62.4955 117.66 -430.97 -188.327 202.136 -231.243 -209.762 PRESSAVG: 6326000 -15.042 -15.7951 23.3908 -15.7952 -27.8205 -15.7062 23.3908 -15.7063 25.6833 GPRESSAVG: 6326000 -14.9483 -15.6546 23.6058 -15.6535 -27.5299 -15.6688 23.5979 -15.5202 25.5031 TIMING: 6326000 CPU: 16454.7, 0.00257612/step Wall: 16454.7, 0.00257611/step, 2.62907 hours remaining, 210.644531 MB of memory in use. ENERGY: 6326000 594.9802 1728.5444 1722.3408 93.5824 -211516.5018 17626.8806 0.0000 0.0000 34501.7617 -155248.4118 299.2172 -189750.1735 -155147.2023 299.7987 -343.5105 -310.6777 561875.4238 -5.7264 -5.6584 PRESSURE: 6327000 120.734 -61.857 -13.5966 -61.8586 -261.578 105.134 -13.5979 105.133 -503.75 GPRESSURE: 6327000 150.439 -14.24 -21.3357 -72.1962 -228.397 71.9548 -48.5046 132.807 -458.949 PRESSAVG: 6327000 8.37437 -14.4042 -1.89102 -14.4042 -33.646 -7.43425 -1.891 -7.43424 30.647 GPRESSAVG: 6327000 8.54077 -14.2972 -1.872 -14.2198 -33.9644 -7.31465 -1.88339 -7.63861 30.7178 TIMING: 6327000 CPU: 16457.3, 0.00257991/step Wall: 16457.3, 0.00257991/step, 2.63222 hours remaining, 210.644531 MB of memory in use. ENERGY: 6327000 600.8376 1765.8735 1724.5875 115.8927 -211370.3840 17817.3939 0.0000 0.0000 34401.5443 -154944.2543 298.3480 -189345.7986 -154846.8889 299.5188 -214.8648 -178.9687 562757.8131 1.7918 1.7647 PRESSURE: 6328000 -14.4235 -45.3156 114.073 -45.3161 28.6719 42.8518 114.073 42.8527 108.209 GPRESSURE: 6328000 -17.5994 -145.826 40.3685 44.3305 110.729 61.3382 177.856 7.6078 127.774 PRESSAVG: 6328000 -12.7092 9.04806 -2.4905 9.04805 7.28058 -5.0497 -2.49046 -5.04968 13.6937 GPRESSAVG: 6328000 -12.6579 8.65065 -2.80989 8.98589 7.04772 -5.44824 -2.01083 -4.5755 13.8252 TIMING: 6328000 CPU: 16459.8, 0.00257488/step Wall: 16459.8, 0.00257488/step, 2.62638 hours remaining, 210.644531 MB of memory in use. ENERGY: 6328000 575.0057 1789.4077 1742.8932 95.0386 -211724.6599 18062.2374 0.0000 0.0000 34661.8084 -154798.2689 300.6052 -189460.0774 -154697.8991 300.9018 40.8190 73.6344 560834.3651 2.7550 2.7384 LDB: ============= START OF LOAD BALANCING ============== 16463.9 LDB: ============== END OF LOAD BALANCING =============== 16463.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16463.9 LDB: ============= START OF LOAD BALANCING ============== 16464.1 LDB: Largest compute 5840 load 0.019180 is 16.1% of average load 0.119236 LDB: Average compute 0.001347 is 1.1% of average load 0.119236 LDB: TIME 16464.1 LOAD: AVG 0.119236 MAX 0.164751 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.676 MB LDB: TIME 16464.1 LOAD: AVG 0.119236 MAX 0.164751 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: TIME 16464.1 LOAD: AVG 0.119236 MAX 0.164751 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: ============== END OF LOAD BALANCING =============== 16464.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16464.1 PRESSURE: 6329000 153.945 190.928 189.58 190.927 382.174 63.4653 189.58 63.4647 441.213 GPRESSURE: 6329000 251.479 135.199 242.201 226.128 437.178 128.447 209.216 34.4774 395.439 PRESSAVG: 6329000 1.9895 -32.4088 10.044 -32.4088 15.7421 17.0514 10.044 17.0514 -7.18205 GPRESSAVG: 6329000 2.08842 -31.9452 10.3049 -32.2399 15.8325 17.0763 10.112 16.8292 -7.43205 TIMING: 6329000 CPU: 16462.4, 0.00259052/step Wall: 16462.4, 0.00259052/step, 2.64161 hours remaining, 211.554688 MB of memory in use. ENERGY: 6329000 614.0232 1755.4728 1714.7116 94.2353 -212741.6489 18677.8274 0.0000 0.0000 34619.1480 -155266.2306 300.2352 -189885.3786 -155176.1490 300.1507 325.7774 361.3655 561032.9600 3.5165 3.4963 PRESSURE: 6330000 -17.9021 70.9352 -157.959 70.9365 153.044 -16.9002 -157.959 -16.9007 36.0405 GPRESSURE: 6330000 8.11545 66.1009 -37.1667 67.9949 188.986 17.2238 -136.919 -37.4477 70.141 PRESSAVG: 6330000 -2.4618 33.487 -31.8052 33.487 41.4114 7.49792 -31.8052 7.49794 -16.5564 GPRESSAVG: 6330000 -2.27796 33.2551 -31.5157 33.5507 41.1827 7.33783 -32.2337 7.69272 -16.4518 TIMING: 6330000 CPU: 16465, 0.00256983/step Wall: 16465, 0.00256983/step, 2.6198 hours remaining, 211.753906 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: 6330000 593.0695 1761.8990 1738.8143 92.6414 -212445.9489 18390.4780 0.0000 0.0000 34368.9775 -155500.0692 298.0656 -189869.0467 -155412.5878 299.8914 57.0607 89.0809 561177.0012 7.4644 7.4843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6330000 WRITING COORDINATES TO DCD FILE MD.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 59.292 -34.1353 7.12515 -34.1363 -91.8783 187.208 7.12518 187.208 -223.704 GPRESSURE: 6331000 36.7096 -109.011 68.6549 -38.9163 -44.5394 115.157 22.0632 255.412 -148.506 PRESSAVG: 6331000 0.283915 -16.9079 30.0994 -16.9079 13.5298 18.5558 30.0995 18.5558 -6.73809 GPRESSAVG: 6331000 0.282327 -16.8973 30.0334 -17.1747 13.4448 18.7342 29.7082 18.4909 -6.85472 TIMING: 6331000 CPU: 16467.6, 0.002588/step Wall: 16467.6, 0.002588/step, 2.6376 hours remaining, 211.753906 MB of memory in use. ENERGY: 6331000 609.0022 1798.2437 1720.1855 97.2793 -212467.6607 18127.8648 0.0000 0.0000 34711.9775 -155403.1077 301.0403 -190115.0851 -155309.6934 299.0186 -85.4301 -52.1120 561740.8186 2.3585 2.2908 PRESSURE: 6332000 12.2435 142.311 -30.8197 142.312 -159.46 -124.388 -30.8191 -124.389 -46.9561 GPRESSURE: 6332000 48.3787 162.882 -7.00334 107.567 -129.34 -99.8396 -43.5669 -176.899 -17.2089 PRESSAVG: 6332000 -21.9897 2.83248 -7.8435 2.83247 -2.29034 22.5635 -7.8435 22.5636 15.8973 GPRESSAVG: 6332000 -22.0359 2.96681 -8.10894 2.92105 -2.02175 22.9797 -7.22515 22.1601 15.6156 TIMING: 6332000 CPU: 16470.1, 0.00256801/step Wall: 16470.1, 0.00256801/step, 2.61651 hours remaining, 211.753906 MB of memory in use. ENERGY: 6332000 627.6902 1842.5952 1711.7582 102.4236 -212894.2243 18308.2999 0.0000 0.0000 34470.7319 -155830.7252 298.9481 -190301.4571 -155736.6722 298.6700 -64.7243 -32.7233 561098.8194 -2.7942 -2.8140 LDB: ============= START OF LOAD BALANCING ============== 16474.2 LDB: ============== END OF LOAD BALANCING =============== 16474.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16474.2 LDB: ============= START OF LOAD BALANCING ============== 16474.4 LDB: Largest compute 5840 load 0.018306 is 15.4% of average load 0.119232 LDB: Average compute 0.001348 is 1.1% of average load 0.119232 LDB: TIME 16474.4 LOAD: AVG 0.119232 MAX 0.165101 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 16474.4 LOAD: AVG 0.119232 MAX 0.165101 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: TIME 16474.4 LOAD: AVG 0.119232 MAX 0.165101 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: ============== END OF LOAD BALANCING =============== 16474.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16474.4 PRESSURE: 6333000 256.902 -137.649 -128.358 -137.65 230.55 39.1523 -128.358 39.151 -120.007 GPRESSURE: 6333000 332.26 -122.51 -128.478 -160.748 217.778 50.1927 -96.3015 18.9489 -70.3286 PRESSAVG: 6333000 19.6313 41.966 35.6012 41.966 2.84142 25.4191 35.6012 25.4191 -14.7876 GPRESSAVG: 6333000 19.4781 41.8537 35.6183 41.6661 3.03332 25.4526 35.2578 25.3301 -14.788 TIMING: 6333000 CPU: 16472.7, 0.00258053/step Wall: 16472.7, 0.00258053/step, 2.62856 hours remaining, 212.328125 MB of memory in use. ENERGY: 6333000 594.3079 1746.1530 1736.8740 95.0618 -212759.2712 18389.1602 0.0000 0.0000 34454.3972 -155743.3170 298.8064 -190197.7142 -155650.4954 298.6299 122.4818 159.9029 558686.3208 2.5617 2.5745 PRESSURE: 6334000 33.289 -23.9052 28.1391 -23.9044 87.6927 -16.1109 28.1393 -16.1115 134.949 GPRESSURE: 6334000 -10.2825 -13.6281 44.0004 -65.9063 168.689 -22.0857 27.7367 16.6176 200.394 PRESSAVG: 6334000 -0.783922 14.0075 -18.5887 14.0075 2.63168 -19.5093 -18.5887 -19.5092 2.55745 GPRESSAVG: 6334000 -0.650559 13.874 -18.6261 14.3428 2.37023 -19.6388 -18.7431 -19.2247 2.71296 TIMING: 6334000 CPU: 16475.3, 0.00257454/step Wall: 16475.3, 0.00257454/step, 2.62174 hours remaining, 212.328125 MB of memory in use. ENERGY: 6334000 608.4016 1765.1644 1727.9559 111.8194 -213104.9046 18627.7858 0.0000 0.0000 34473.6757 -155790.1019 298.9736 -190263.7776 -155692.4004 298.0805 85.3101 119.6000 562918.1142 1.4684 1.4775 PRESSURE: 6335000 -73.8241 -39.4828 -81.434 -39.4842 -109.878 -25.4099 -81.4336 -25.4109 -237.361 GPRESSURE: 6335000 -58.4855 -106.107 -170.227 -35.9407 -19.5181 -43.3673 -39.6282 -59.809 -235.616 PRESSAVG: 6335000 6.7773 3.06002 -4.14913 3.06003 22.4649 -15.559 -4.14908 -15.559 -25.2889 GPRESSAVG: 6335000 6.75922 3.14189 -4.15725 2.84626 22.3939 -15.3683 -4.19912 -15.6836 -25.3797 TIMING: 6335000 CPU: 16477.9, 0.00257773/step Wall: 16477.9, 0.00257773/step, 2.62427 hours remaining, 212.328125 MB of memory in use. ENERGY: 6335000 592.6018 1833.3291 1708.8742 99.1939 -212234.7215 18084.7153 0.0000 0.0000 34422.7406 -155493.2665 298.5319 -189916.0071 -155396.6768 298.0704 -140.3545 -104.5400 561871.3805 1.3178 1.2578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6335000 WRITING COORDINATES TO DCD FILE MD.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 247.387 -75.0521 24.1611 -75.0512 290.319 12.4126 24.1614 12.4126 169.451 GPRESSURE: 6336000 300.469 -68.2503 -12.9047 -77.7646 303.951 0.98008 -5.86469 -49.5385 196.169 PRESSAVG: 6336000 -40.933 7.33312 17.8319 7.3331 7.58199 -7.49067 17.8319 -7.49068 21.6263 GPRESSAVG: 6336000 -40.5713 7.43997 17.7677 7.57278 7.59581 -7.93783 17.796 -7.17711 21.2905 TIMING: 6336000 CPU: 16480.5, 0.0025916/step Wall: 16480.5, 0.0025916/step, 2.63767 hours remaining, 212.328125 MB of memory in use. ENERGY: 6336000 593.2070 1779.4325 1745.2508 101.9619 -212684.9481 18465.0571 0.0000 0.0000 34593.3413 -155406.6976 300.0114 -190000.0389 -155311.9632 299.1160 235.7192 266.8633 560393.9416 -3.9082 -3.8950 LDB: ============= START OF LOAD BALANCING ============== 16484.5 LDB: ============== END OF LOAD BALANCING =============== 16484.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16484.5 LDB: ============= START OF LOAD BALANCING ============== 16484.8 LDB: Largest compute 5842 load 0.019438 is 16.3% of average load 0.119258 LDB: Average compute 0.001353 is 1.1% of average load 0.119258 LDB: TIME 16484.8 LOAD: AVG 0.119258 MAX 0.165455 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 16484.8 LOAD: AVG 0.119258 MAX 0.165455 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 16484.8 LOAD: AVG 0.119258 MAX 0.165455 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16484.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16484.8 PRESSURE: 6337000 -137.951 -133.37 122.449 -133.37 24.6691 20.1951 122.449 20.1943 125.686 GPRESSURE: 6337000 -34.7738 -33.7718 162.821 -134.208 -31.2166 132.183 25.5973 32.7283 166.05 PRESSAVG: 6337000 -31.255 -10.8525 -2.75538 -10.8525 26.2423 -15.5673 -2.75536 -15.5673 12.3177 GPRESSAVG: 6337000 -31.4074 -10.6641 -2.82338 -10.8085 26.3615 -15.1984 -2.73912 -15.4473 12.3148 TIMING: 6337000 CPU: 16483.1, 0.00259181/step Wall: 16483.1, 0.00259181/step, 2.63716 hours remaining, 211.554688 MB of memory in use. ENERGY: 6337000 597.3550 1828.3639 1728.3231 102.8454 -212207.7148 18088.8384 0.0000 0.0000 34719.6533 -155142.3355 301.1068 -189861.9889 -155046.0192 299.7931 4.1347 33.3533 560607.1984 2.4350 2.4230 PRESSURE: 6338000 -115.69 -39.366 -3.9608 -39.3669 -142.756 36.4157 -3.96203 36.4141 -14.3763 GPRESSURE: 6338000 -105.939 -60.2397 27.3073 -31.5633 -74.365 25.4761 -50.4182 93.9167 -7.54035 PRESSAVG: 6338000 -22.3994 -26.5539 9.4965 -26.5539 2.09257 8.29909 9.49651 8.29906 31.6647 GPRESSAVG: 6338000 -22.5524 -26.7807 9.56903 -26.8046 2.14544 8.32163 10.0604 7.98264 31.8806 TIMING: 6338000 CPU: 16485.6, 0.00257096/step Wall: 16485.6, 0.00257096/step, 2.61523 hours remaining, 211.625000 MB of memory in use. ENERGY: 6338000 587.4522 1794.1783 1734.8061 97.4747 -211914.6085 17935.0156 0.0000 0.0000 34555.8881 -155209.7934 299.6866 -189765.6815 -155119.7646 299.6192 -90.9408 -62.6147 560516.8555 3.7860 3.8246 PRESSURE: 6339000 189.417 22.5165 -12.3715 22.5174 83.4065 33.4117 -12.3723 33.4118 -25.4876 GPRESSURE: 6339000 257.346 95.7892 -105.297 19.357 68.4819 64.9715 -21.1082 2.23729 3.87569 PRESSAVG: 6339000 -22.1018 -6.85306 18.7962 -6.85303 19.7524 17.6026 18.7962 17.6026 14.709 GPRESSAVG: 6339000 -22.0644 -7.30796 18.3424 -6.70612 19.6269 17.5868 19.02 17.9244 14.9886 TIMING: 6339000 CPU: 16488.2, 0.0025664/step Wall: 16488.2, 0.0025664/step, 2.60989 hours remaining, 211.625000 MB of memory in use. ENERGY: 6339000 592.9831 1798.6471 1710.9054 108.0473 -212487.8492 18485.5529 0.0000 0.0000 34706.3732 -155085.3402 300.9917 -189791.7135 -155002.6806 300.1707 82.4453 109.9010 562002.9924 4.1199 4.1837 PRESSURE: 6340000 -159.45 194.67 -196.65 194.67 -54.6578 -15.9016 -196.65 -15.9013 -254.304 GPRESSURE: 6340000 -118.308 179.828 -186.214 229.524 -30.9335 24.0093 -180.512 -7.96752 -216.841 PRESSAVG: 6340000 23.955 9.77019 -39.612 9.77015 -14.2052 24.6744 -39.612 24.6743 2.01017 GPRESSAVG: 6340000 24.1816 10.2061 -39.1493 9.67359 -14.1766 24.7384 -40.2775 24.6707 1.77871 TIMING: 6340000 CPU: 16490.8, 0.00257137/step Wall: 16490.8, 0.00257137/step, 2.61423 hours remaining, 211.625000 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: 6340000 627.4059 1779.2557 1704.6812 106.8541 -211717.6527 17925.2111 0.0000 0.0000 34446.0909 -155128.1537 298.7344 -189574.2447 -155026.7901 299.8224 -156.1372 -122.0277 564041.4742 3.9200 3.9279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6340000 WRITING COORDINATES TO DCD FILE MD.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 ============== 16494.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16494.9 LDB: =============== DONE WITH MIGRATION ================ 16494.9 LDB: ============= START OF LOAD BALANCING ============== 16495.1 LDB: Largest compute 5842 load 0.018684 is 15.7% of average load 0.119204 LDB: Average compute 0.001345 is 1.1% of average load 0.119204 LDB: TIME 16495.1 LOAD: AVG 0.119204 MAX 0.165747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 16495.1 LOAD: AVG 0.119204 MAX 0.165747 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: TIME 16495.1 LOAD: AVG 0.119204 MAX 0.165747 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: ============== END OF LOAD BALANCING =============== 16495.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16495.1 PRESSURE: 6341000 21.5841 -35.2597 -15.8448 -35.2602 -47.0648 -178.787 -15.8446 -178.787 -171.623 GPRESSURE: 6341000 58.4748 -91.6517 22.3805 43.2842 -11.2777 -209.618 3.50945 -132.879 -137.923 PRESSAVG: 6341000 -14.237 14.6816 -29.5457 14.6816 19.0772 -4.94456 -29.5457 -4.94453 10.6025 GPRESSAVG: 6341000 -14.2865 14.5186 -29.7336 14.6646 19.3534 -4.86355 -29.1555 -4.85783 10.4247 TIMING: 6341000 CPU: 16493.4, 0.00266258/step Wall: 16493.4, 0.00266258/step, 2.70622 hours remaining, 211.871094 MB of memory in use. ENERGY: 6341000 626.5630 1773.4097 1714.9924 99.1022 -212422.6542 18222.8193 0.0000 0.0000 34548.6581 -155437.1095 299.6239 -189985.7676 -155341.5343 299.5591 -65.7013 -30.2419 560946.4348 5.1476 5.1639 PRESSURE: 6342000 -266.461 -74.6926 -106.901 -74.6921 -331.544 -36.308 -106.902 -36.3054 -209.451 GPRESSURE: 6342000 -265.385 -48.0195 -82.4448 -86.1584 -293.377 33.1503 -113.849 -97.2294 -144.322 PRESSAVG: 6342000 19.0088 -19.4468 9.23377 -19.4468 -10.4433 6.71371 9.23374 6.71373 16.6175 GPRESSAVG: 6342000 19.184 -19.4836 9.16884 -19.2948 -10.6111 6.90059 9.34232 6.24228 16.5267 TIMING: 6342000 CPU: 16496, 0.00256737/step Wall: 16496, 0.00256737/step, 2.60873 hours remaining, 212.074219 MB of memory in use. ENERGY: 6342000 563.4830 1712.8301 1709.6016 112.1082 -211877.7642 17809.5711 0.0000 0.0000 34490.2541 -155479.9161 299.1174 -189970.1702 -155382.9361 298.6740 -269.1521 -234.3613 561897.8498 8.3943 8.3665 PRESSURE: 6343000 107.008 35.8723 -51.985 35.8725 -135.125 -14.6698 -51.9848 -14.6702 294.384 GPRESSURE: 6343000 139.947 -45.5273 -8.73117 50.1594 -94.4668 -31.7713 -39.3735 13.1311 322.38 PRESSAVG: 6343000 -8.21662 -11.7474 -3.44124 -11.7474 15.8334 -17.1904 -3.44122 -17.1904 -7.29721 GPRESSAVG: 6343000 -8.38348 -11.4837 -3.86003 -11.8372 15.9507 -17.6069 -3.38138 -16.8697 -7.37996 TIMING: 6343000 CPU: 16498.6, 0.00256719/step Wall: 16498.6, 0.00256719/step, 2.60783 hours remaining, 212.074219 MB of memory in use. ENERGY: 6343000 607.1382 1810.2128 1720.3587 113.1600 -212277.1499 18366.8911 0.0000 0.0000 34401.5245 -155257.8647 298.3479 -189659.3892 -155167.5548 299.2502 88.7557 122.6203 562170.8011 0.1065 0.0624 PRESSURE: 6344000 64.6701 -157.041 -45.0959 -157.042 -138.34 -19.4834 -45.0956 -19.4835 -36.7651 GPRESSURE: 6344000 23.643 -191.981 -34.4745 -134.273 -57.2111 35.4601 -55.3214 -89.4956 32.1472 PRESSAVG: 6344000 20.3304 -8.61646 24.1922 -8.61647 7.39869 8.70852 24.1922 8.70852 -19.7355 GPRESSAVG: 6344000 20.4042 -8.57452 24.1514 -8.53068 7.34201 8.72528 24.0979 8.49405 -19.7671 TIMING: 6344000 CPU: 16501.1, 0.00256195/step Wall: 16501.1, 0.00256195/step, 2.6018 hours remaining, 212.074219 MB of memory in use. ENERGY: 6344000 595.4986 1801.5265 1725.2223 109.5478 -212299.5922 18096.2183 0.0000 0.0000 34482.2887 -155489.2901 299.0483 -189971.5788 -155399.1557 299.4655 -36.8117 -0.4737 561438.1538 2.6645 2.6597 LDB: ============= START OF LOAD BALANCING ============== 16505.2 LDB: ============== END OF LOAD BALANCING =============== 16505.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16505.2 LDB: ============= START OF LOAD BALANCING ============== 16505.4 LDB: Largest compute 5840 load 0.019575 is 16.4% of average load 0.119260 LDB: Average compute 0.001349 is 1.1% of average load 0.119260 LDB: TIME 16505.4 LOAD: AVG 0.11926 MAX 0.164631 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.324 MB LDB: TIME 16505.4 LOAD: AVG 0.11926 MAX 0.164631 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: TIME 16505.4 LOAD: AVG 0.11926 MAX 0.164631 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: ============== END OF LOAD BALANCING =============== 16505.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16505.4 PRESSURE: 6345000 -38.5494 -17.7101 -12.6716 -17.7106 174.134 19.3848 -12.6698 19.3858 5.21979 GPRESSURE: 6345000 0.518238 -70.4121 -68.0711 -67.1947 200.265 -1.2364 -95.8977 -14.1798 37.3924 PRESSAVG: 6345000 -9.14783 0.217048 26.1326 0.217055 -3.27184 38.0869 26.1327 38.0869 23.637 GPRESSAVG: 6345000 -9.23703 -0.196529 26.4141 0.12606 -3.35124 38.2545 26.1556 38.006 23.8947 TIMING: 6345000 CPU: 16503.7, 0.00258231/step Wall: 16503.7, 0.00258231/step, 2.62176 hours remaining, 212.257812 MB of memory in use. ENERGY: 6345000 595.2968 1784.0891 1732.5269 98.9331 -212364.7296 18319.4692 0.0000 0.0000 34552.7122 -155281.7023 299.6590 -189834.4145 -155185.2751 299.1039 46.9349 79.3920 561649.9008 3.7391 3.7688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6345000 WRITING COORDINATES TO DCD FILE MD.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 -100.584 5.43405 -78.9467 5.43444 -113.874 -9.42219 -78.946 -9.42193 170.951 GPRESSURE: 6346000 -34.206 -19.9984 -95.1785 25.4408 -40.9752 21.6774 51.4578 -0.0974501 136.073 PRESSAVG: 6346000 3.84022 -22.2085 -23.0177 -22.2084 9.94776 24.7331 -23.0176 24.7332 -0.572595 GPRESSAVG: 6346000 3.99673 -21.9106 -23.0465 -21.9431 9.98916 24.7728 -23.3597 24.8599 -0.626336 TIMING: 6346000 CPU: 16506.3, 0.00258398/step Wall: 16506.3, 0.00258398/step, 2.62274 hours remaining, 212.460938 MB of memory in use. ENERGY: 6346000 621.0458 1825.2351 1726.7766 100.9741 -212468.1807 18281.6699 0.0000 0.0000 34722.2201 -155190.2592 301.1291 -189912.4792 -155092.2178 299.9660 -14.5024 20.2972 562051.3552 4.4051 4.4532 PRESSURE: 6347000 -50.6078 -92.0549 35.1096 -92.0551 -181.031 -62.7131 35.1103 -62.7118 -47.0878 GPRESSURE: 6347000 -7.52226 -128.78 169.71 -56.4996 -87.5362 -70.2901 -37.1834 -98.2021 -84.4195 PRESSAVG: 6347000 -0.502766 -2.80377 17.4139 -2.80375 2.46803 6.86086 17.4139 6.86085 -16.444 GPRESSAVG: 6347000 -0.838541 -2.88501 17.661 -2.96125 2.43004 6.52862 17.6448 6.80921 -16.239 TIMING: 6347000 CPU: 16508.9, 0.00255908/step Wall: 16508.9, 0.00255908/step, 2.59676 hours remaining, 212.460938 MB of memory in use. ENERGY: 6347000 590.3364 1770.2189 1750.3114 90.1925 -211520.0946 17775.8370 0.0000 0.0000 34400.5870 -155142.6116 298.3397 -189543.1986 -155045.1760 300.1301 -92.9090 -59.8260 561672.0432 -4.8263 -4.8825 PRESSURE: 6348000 -333.387 5.64544 23.1695 5.64511 -103.455 85.7034 23.1701 85.7049 -223.864 GPRESSURE: 6348000 -298.875 -48.4107 68.0929 68.6696 -150.618 116.633 105.392 -6.60122 -114.743 PRESSAVG: 6348000 31.0696 -30.398 8.9789 -30.398 -10.0298 -4.89423 8.9789 -4.89419 -25.4435 GPRESSAVG: 6348000 31.4499 -30.3775 8.69149 -30.139 -10.2003 -5.26969 9.18406 -5.22939 -25.7625 TIMING: 6348000 CPU: 16511.4, 0.00256238/step Wall: 16511.4, 0.00256238/step, 2.5994 hours remaining, 212.460938 MB of memory in use. ENERGY: 6348000 622.4740 1754.3627 1721.2504 95.6771 -211953.5006 17989.8588 0.0000 0.0000 34391.5592 -155378.3184 298.2614 -189769.8776 -155282.6535 299.4744 -220.2351 -188.0787 562388.4504 -1.4679 -1.5043 LDB: ============= START OF LOAD BALANCING ============== 16515.4 LDB: ============== END OF LOAD BALANCING =============== 16515.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16515.5 LDB: ============= START OF LOAD BALANCING ============== 16515.7 LDB: Largest compute 5842 load 0.019109 is 16.0% of average load 0.119245 LDB: Average compute 0.001347 is 1.1% of average load 0.119245 LDB: TIME 16515.7 LOAD: AVG 0.119245 MAX 0.162833 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.977 MB LDB: TIME 16515.7 LOAD: AVG 0.119245 MAX 0.162833 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.18 MB LDB: TIME 16515.7 LOAD: AVG 0.119245 MAX 0.162833 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.18 MB LDB: ============== END OF LOAD BALANCING =============== 16515.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16515.7 PRESSURE: 6349000 -104.842 -78.8581 168.658 -78.8592 -172.712 61.0078 168.658 61.0066 -34.2832 GPRESSURE: 6349000 -40.9894 -39.1981 226.421 -160.53 -140.077 55.7441 114.658 108.75 -37.3971 PRESSAVG: 6349000 12.0718 -2.10398 -16.9527 -2.10397 16.3248 -18.7709 -16.9526 -18.7709 -20.8781 GPRESSAVG: 6349000 11.7505 -1.54489 -16.9023 -2.7709 16.4859 -18.3721 -17.1764 -18.6537 -20.8346 TIMING: 6349000 CPU: 16514, 0.00257566/step Wall: 16514, 0.00257566/step, 2.61215 hours remaining, 211.554688 MB of memory in use. ENERGY: 6349000 610.6088 1828.7208 1755.8238 113.0761 -212155.4409 18019.6564 0.0000 0.0000 34777.2227 -155050.3322 301.6061 -189827.5549 -154958.0751 299.6417 -103.9460 -72.8211 562129.1876 2.5062 2.4673 PRESSURE: 6350000 -13.8898 -158.323 52.0296 -158.322 39.2476 136.199 52.0295 136.198 168.854 GPRESSURE: 6350000 -25.0753 -146.202 89.6974 -151.735 137.823 145.32 34.933 102.444 179.359 PRESSAVG: 6350000 -22.2705 -15.3779 -11.9446 -15.3778 -25.0152 1.02968 -11.9446 1.0297 24.7797 GPRESSAVG: 6350000 -21.9633 -15.6434 -11.6559 -14.8893 -24.9165 1.2526 -12.1272 1.04565 24.7939 TIMING: 6350000 CPU: 16516.6, 0.00256104/step Wall: 16516.6, 0.00256104/step, 2.59661 hours remaining, 211.757812 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: 6350000 586.9393 1762.2959 1748.4594 113.4667 -212629.2029 18537.6269 0.0000 0.0000 34664.0520 -155216.3628 300.6246 -189880.4148 -155120.0481 300.0761 64.7374 97.3691 562160.8633 -7.5020 -7.3619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6350000 WRITING COORDINATES TO DCD FILE MD.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 28.063 132.051 -148.185 132.052 -107.11 -13.582 -148.184 -13.5818 -89.5604 GPRESSURE: 6351000 52.2802 182.428 -97.3377 79.2692 -50.3406 18.9601 -168.705 25.8843 -79.3671 PRESSAVG: 6351000 -4.55535 2.47354 16.2341 2.47351 -7.63704 -11.9329 16.2342 -11.9329 5.38337 GPRESSAVG: 6351000 -4.37144 2.64854 16.1474 2.29902 -7.74472 -12.261 16.1567 -11.7125 5.35662 TIMING: 6351000 CPU: 16519.1, 0.00259627/step Wall: 16519.1, 0.00259627/step, 2.63161 hours remaining, 211.882812 MB of memory in use. ENERGY: 6351000 591.9213 1800.0675 1742.8881 104.7550 -212099.3342 18373.0251 0.0000 0.0000 34597.3959 -154889.2813 300.0466 -189486.6772 -154788.6764 299.8290 -56.2026 -25.8092 565039.7531 -2.2697 -2.2532 PRESSURE: 6352000 -377.96 -25.5583 54.6419 -25.5586 -256.561 -7.14311 54.6417 -7.14189 -108.013 GPRESSURE: 6352000 -361.014 -48.8592 25.4226 -4.20978 -235.045 48.3079 20.0624 -6.23449 -50.4703 PRESSAVG: 6352000 4.26639 7.75703 -5.8598 7.75702 -29.6252 8.07005 -5.85982 8.07006 10.588 GPRESSAVG: 6352000 4.0752 7.69398 -5.81282 7.88009 -29.5496 8.14384 -5.53726 8.31844 10.6126 TIMING: 6352000 CPU: 16521.7, 0.00256833/step Wall: 16521.7, 0.00256833/step, 2.60258 hours remaining, 211.882812 MB of memory in use. ENERGY: 6352000 626.3945 1771.4152 1734.6832 109.8119 -212029.6423 17903.6137 0.0000 0.0000 34378.0229 -155505.7009 298.1440 -189883.7239 -155410.2125 299.9833 -247.5111 -215.5099 561252.3653 -4.9236 -4.9539 LDB: ============= START OF LOAD BALANCING ============== 16525.8 LDB: ============== END OF LOAD BALANCING =============== 16525.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16525.8 LDB: ============= START OF LOAD BALANCING ============== 16526 LDB: Largest compute 5840 load 0.018557 is 15.6% of average load 0.119231 LDB: Average compute 0.001346 is 1.1% of average load 0.119231 LDB: TIME 16526 LOAD: AVG 0.119231 MAX 0.165258 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.625 MB LDB: TIME 16526 LOAD: AVG 0.119231 MAX 0.165258 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: TIME 16526 LOAD: AVG 0.119231 MAX 0.165258 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16526 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16526 PRESSURE: 6353000 104.401 -17.9803 104.773 -17.9791 389.461 -70.9594 104.773 -70.9581 95.043 GPRESSURE: 6353000 116.575 -60.1413 108.854 2.16962 453.409 -51.9078 130.391 -164.762 120.304 PRESSAVG: 6353000 14.8577 -7.25961 15.8646 -7.25962 -5.60755 33.0335 15.8646 33.0335 -17.5255 GPRESSAVG: 6353000 15.1773 -6.97368 16.0999 -7.70607 -5.6779 32.4562 15.5988 33.2655 -17.7335 TIMING: 6353000 CPU: 16524.3, 0.0025866/step Wall: 16524.3, 0.0025866/step, 2.62037 hours remaining, 211.812500 MB of memory in use. ENERGY: 6353000 607.1817 1775.7733 1718.7986 114.6367 -213040.8318 18681.7810 0.0000 0.0000 34585.9225 -155556.7381 299.9471 -190142.6606 -155457.6405 299.2411 196.3017 230.0959 560167.7793 -2.7585 -2.7447 PRESSURE: 6354000 -42.8949 74.9565 -1.98802 74.9572 -48.6667 162.648 -1.98799 162.648 -67.2704 GPRESSURE: 6354000 2.3441 104.144 -91.6646 -21.3272 -102.87 256.071 71.6631 172.934 30.3456 PRESSAVG: 6354000 -0.415544 -30.9803 -12.3987 -30.9803 7.7161 -8.7766 -12.3986 -8.77662 -20.2223 GPRESSAVG: 6354000 -0.649855 -30.8254 -13.0443 -30.7408 7.76053 -8.67656 -11.8425 -8.79364 -20.1745 TIMING: 6354000 CPU: 16526.9, 0.00256958/step Wall: 16526.9, 0.00256958/step, 2.60242 hours remaining, 211.812500 MB of memory in use. ENERGY: 6354000 625.9901 1747.5204 1735.9450 96.1824 -212367.2350 18298.3439 0.0000 0.0000 34473.5841 -155389.6692 298.9728 -189863.2533 -155299.7216 299.2686 -52.9440 -23.3933 561642.7210 -4.3072 -4.3546 PRESSURE: 6355000 -108.644 -13.5172 -66.8387 -13.5177 -65.7928 94.5668 -66.8393 94.5665 -147.351 GPRESSURE: 6355000 -90.6441 4.32599 29.7943 58.8881 26.9987 161.189 -75.5083 -32.8819 -153.962 PRESSAVG: 6355000 11.1632 0.254706 -7.6409 0.25474 -30.0125 13.6785 -7.64091 13.6784 10.4447 GPRESSAVG: 6355000 11.4555 -0.352543 -7.36095 0.217755 -30.1548 13.7437 -8.13425 13.3499 10.4202 TIMING: 6355000 CPU: 16529.4, 0.00257303/step Wall: 16529.4, 0.00257303/step, 2.60519 hours remaining, 211.812500 MB of memory in use. ENERGY: 6355000 596.9222 1779.2474 1739.1700 110.5982 -212265.1060 18003.0574 0.0000 0.0000 34496.7384 -155539.3724 299.1736 -190036.1107 -155448.8981 298.9953 -107.2624 -72.5359 562203.7687 -2.8015 -2.7597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6355000 WRITING COORDINATES TO DCD FILE MD.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 100.068 -3.94941 143.04 -3.95123 -31.4356 -2.2548 143.04 -2.25321 56.3322 GPRESSURE: 6356000 134.066 -15.1068 52.4198 -90.0961 0.124341 -34.2608 184.534 -13.5695 109.79 PRESSAVG: 6356000 -0.843732 10.1434 25.138 10.1434 34.9901 -16.0626 25.1379 -16.0627 -24.3525 GPRESSAVG: 6356000 -0.933538 10.8147 25.2849 9.38701 35.2344 -16.1132 25.1261 -16.1258 -24.4697 TIMING: 6356000 CPU: 16532.1, 0.00265694/step Wall: 16532.1, 0.00265694/step, 2.68941 hours remaining, 211.812500 MB of memory in use. ENERGY: 6356000 595.9522 1825.8292 1739.0033 97.9791 -212788.5135 18459.2695 0.0000 0.0000 34582.9737 -155487.5066 299.9215 -190070.4802 -155392.4178 298.4240 41.6547 81.3266 560948.8825 3.2646 3.2770 LDB: ============= START OF LOAD BALANCING ============== 16536.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16536.1 LDB: =============== DONE WITH MIGRATION ================ 16536.1 LDB: ============= START OF LOAD BALANCING ============== 16536.4 LDB: Largest compute 5842 load 0.018397 is 15.4% of average load 0.119310 LDB: Average compute 0.001341 is 1.1% of average load 0.119310 LDB: TIME 16536.4 LOAD: AVG 0.11931 MAX 0.165486 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.863 MB LDB: TIME 16536.4 LOAD: AVG 0.11931 MAX 0.165486 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: TIME 16536.4 LOAD: AVG 0.11931 MAX 0.165486 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: ============== END OF LOAD BALANCING =============== 16536.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16536.4 PRESSURE: 6357000 11.9759 -41.2853 -112.028 -41.2861 -36.4981 68.6119 -112.027 68.6127 -21.6314 GPRESSURE: 6357000 73.5577 -55.8862 -62.8638 -32.9163 -35.4794 111.463 -135.286 70.6073 28.7076 PRESSAVG: 6357000 21.2994 0.0202673 -1.26521 0.0202827 5.76128 23.5705 -1.26523 23.5705 -27.7674 GPRESSAVG: 6357000 21.3207 0.0961255 -1.60776 0.358134 6.01549 23.8778 -1.09699 23.3752 -28.0187 TIMING: 6357000 CPU: 16534.7, 0.00258528/step Wall: 16534.7, 0.00258528/step, 2.61616 hours remaining, 211.355469 MB of memory in use. ENERGY: 6357000 615.7965 1795.0152 1702.1541 101.8299 -212568.1782 18432.0541 0.0000 0.0000 34305.3893 -155615.9392 297.5141 -189921.3285 -155526.2323 298.3466 -15.3845 22.2619 562693.2302 -0.2356 -0.2275 PRESSURE: 6358000 -158.847 -46.1284 44.2015 -46.1287 -115.259 77.252 44.2027 77.2533 115.827 GPRESSURE: 6358000 -87.3616 -55.7387 30.2465 -9.14087 -76.9644 -26.3519 24.2026 113.596 115.012 PRESSAVG: 6358000 22.6443 -1.60558 -23.8361 -1.60557 -28.0342 7.0745 -23.8361 7.07451 13.127 GPRESSAVG: 6358000 23.0133 -1.45363 -23.3421 -1.7216 -28.288 6.64556 -24.3654 7.00814 13.1525 TIMING: 6358000 CPU: 16537.3, 0.00258565/step Wall: 16537.3, 0.00258565/step, 2.61581 hours remaining, 211.355469 MB of memory in use. ENERGY: 6358000 609.7858 1811.4008 1709.9016 102.6012 -212397.7536 18124.8941 0.0000 0.0000 34271.4042 -155767.7660 297.2194 -190039.1702 -155672.9984 298.5669 -52.7596 -16.4381 560611.2229 2.5790 2.6259 PRESSURE: 6359000 169.255 66.9142 28.2729 66.9137 375.83 129.597 28.2739 129.598 -218.324 GPRESSURE: 6359000 187.871 40.9968 13.7076 95.8541 377.471 92.122 77.006 143.526 -144.113 PRESSAVG: 6359000 3.45355 -39.9564 -7.65981 -39.9564 -36.1953 28.4081 -7.65981 28.408 25.8906 GPRESSAVG: 6359000 2.97572 -40.2804 -7.82579 -39.6691 -36.0291 28.9346 -7.36552 28.3252 26.2359 TIMING: 6359000 CPU: 16539.9, 0.00257994/step Wall: 16539.9, 0.00257994/step, 2.60932 hours remaining, 211.355469 MB of memory in use. ENERGY: 6359000 572.7494 1793.7473 1733.8016 124.0721 -212582.0896 18303.8685 0.0000 0.0000 34388.7360 -155665.1146 298.2370 -190053.8506 -155573.4049 299.0169 108.9204 140.4097 559978.1268 -2.2837 -2.2725 WRITING VELOCITIES TO RESTART FILE AT STEP 6360000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6360000 WRITING COORDINATES TO RESTART FILE AT STEP 6360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6360000 214.95 38.3149 -147.071 38.3154 185.967 72.9281 -147.07 72.9275 227.328 GPRESSURE: 6360000 257.212 43.4231 -60.2134 47.6106 253.292 124.818 -219.84 103.344 226.954 PRESSAVG: 6360000 33.6982 -39.0479 14.9786 -39.0479 -6.73343 2.14018 14.9785 2.14019 -36.9333 GPRESSAVG: 6360000 33.7249 -38.8565 14.9254 -39.3496 -6.69044 1.80177 14.8006 2.32261 -36.8968 TIMING: 6360000 CPU: 16542.4, 0.00259385/step Wall: 16542.4, 0.00259385/step, 2.62267 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: 6360000 590.8170 1795.1987 1737.3179 102.3872 -213282.7817 18607.1978 0.0000 0.0000 34301.5209 -156148.3421 297.4806 -190449.8631 -156057.7948 297.9133 209.4150 245.8191 559194.4729 -3.3228 -3.2874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6360000 LDB: ============= START OF LOAD BALANCING ============== 16546.5 LDB: ============== END OF LOAD BALANCING =============== 16546.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16546.5 LDB: ============= START OF LOAD BALANCING ============== 16546.7 LDB: Largest compute 5842 load 0.018265 is 15.3% of average load 0.119241 LDB: Average compute 0.001344 is 1.1% of average load 0.119241 LDB: TIME 16546.8 LOAD: AVG 0.119241 MAX 0.166339 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 16546.8 LOAD: AVG 0.119241 MAX 0.166339 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.195 MB LDB: TIME 16546.8 LOAD: AVG 0.119241 MAX 0.166339 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.195 MB LDB: ============== END OF LOAD BALANCING =============== 16546.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16546.8 PRESSURE: 6361000 -34.1869 133.986 -138.106 133.986 8.72992 -78.7572 -138.106 -78.7575 -34.2597 GPRESSURE: 6361000 1.03645 104.713 -126.003 119.322 -5.23083 -71.1062 -144.043 -79.8762 30.9407 PRESSAVG: 6361000 -33.1127 8.56313 -3.75561 8.56309 7.20273 1.34586 -3.75562 1.34585 31.2899 GPRESSAVG: 6361000 -32.9698 8.28846 -3.76564 8.26819 7.06659 1.53152 -3.98455 1.41784 31.4161 TIMING: 6361000 CPU: 16545, 0.00258814/step Wall: 16545, 0.00258814/step, 2.61618 hours remaining, 210.785156 MB of memory in use. ENERGY: 6361000 553.4183 1832.5130 1743.0066 99.8587 -212661.8578 18274.7007 0.0000 0.0000 34331.5896 -155826.7710 297.7413 -190158.3606 -155733.7307 297.8201 -19.9056 8.9154 561561.5448 1.7933 1.8376 PRESSURE: 6362000 287.45 -84.3383 16.618 -84.3393 332.601 37.0906 16.6191 37.0919 71.7474 GPRESSURE: 6362000 391.581 -62.4578 -3.32583 -90.8425 307.119 46.4975 76.9178 60.0914 90.9332 PRESSAVG: 6362000 4.62296 9.66863 -1.0027 9.66864 36.7614 4.65752 -1.00271 4.65757 -30.2555 GPRESSAVG: 6362000 4.77133 9.45966 -1.16002 9.90629 36.7196 4.54633 -0.758845 4.31686 -30.4255 TIMING: 6362000 CPU: 16547.6, 0.0025599/step Wall: 16547.6, 0.0025599/step, 2.58692 hours remaining, 210.785156 MB of memory in use. ENERGY: 6362000 611.3167 1790.0108 1717.5339 99.8392 -212967.4349 18482.9477 0.0000 0.0000 34191.5956 -156074.1910 296.5272 -190265.7866 -155983.0349 297.6546 230.5995 263.2110 558919.6986 3.7096 3.6885 PRESSURE: 6363000 91.7074 -33.2435 263.315 -33.2424 -56.947 -87.6045 263.316 -87.6038 30.5685 GPRESSURE: 6363000 121.1 55.0559 319.492 -51.7109 -25.8486 -128.63 209.557 -114.047 71.9918 PRESSAVG: 6363000 8.59551 -1.70334 24.0006 -1.70336 -2.27742 2.74401 24.0007 2.74401 -26.1996 GPRESSAVG: 6363000 8.61879 -1.29506 23.7145 -1.8927 -2.29493 2.78496 23.7421 2.71916 -26.1803 TIMING: 6363000 CPU: 16550.2, 0.0025614/step Wall: 16550.2, 0.0025614/step, 2.58773 hours remaining, 210.785156 MB of memory in use. ENERGY: 6363000 636.9681 1782.5834 1716.0600 104.9998 -212351.9294 18233.7598 0.0000 0.0000 34413.0297 -155464.5285 298.4476 -189877.5582 -155371.4269 297.9525 21.7763 55.7478 560588.2657 -6.6272 -6.6188 PRESSURE: 6364000 29.607 48.9076 -127.367 48.9081 -218.819 -2.89475 -127.368 -2.89465 -154.79 GPRESSURE: 6364000 77.4592 3.95385 -167.835 179.585 -193.04 6.84901 -60.3952 46.7298 -136.245 PRESSAVG: 6364000 -7.75949 27.7273 -41.4751 27.7273 0.0797201 7.40832 -41.4751 7.40836 25.0756 GPRESSAVG: 6364000 -8.10511 27.4377 -41.4158 27.8213 0.128139 7.78467 -41.3361 7.21941 25.4919 TIMING: 6364000 CPU: 16552.7, 0.00256892/step Wall: 16552.7, 0.00256892/step, 2.59461 hours remaining, 210.785156 MB of memory in use. ENERGY: 6364000 614.8825 1790.6791 1725.5137 112.3097 -212283.1060 18110.0802 0.0000 0.0000 34592.5201 -155337.1208 300.0043 -189929.6409 -155240.0071 299.3042 -114.6672 -83.9422 562348.9821 5.7986 5.8383 LDB: ============= START OF LOAD BALANCING ============== 16556.8 LDB: ============== END OF LOAD BALANCING =============== 16556.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16556.8 LDB: ============= START OF LOAD BALANCING ============== 16557 LDB: Largest compute 5842 load 0.018216 is 15.3% of average load 0.119207 LDB: Average compute 0.001341 is 1.1% of average load 0.119207 LDB: TIME 16557 LOAD: AVG 0.119207 MAX 0.168059 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 16557 LOAD: AVG 0.119207 MAX 0.168059 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: TIME 16557 LOAD: AVG 0.119207 MAX 0.168059 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: ============== END OF LOAD BALANCING =============== 16557 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16557 WRITING COORDINATES TO DCD FILE MD.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 178.386 -124.096 184.357 -124.095 16.241 -107.594 184.357 -107.592 52.518 GPRESSURE: 6365000 248.997 -117.948 182.986 -63.2887 76.1221 -85.7764 161.835 -44.1558 14.2372 PRESSAVG: 6365000 30.7478 4.05707 3.44137 4.05707 -25.8015 11.2647 3.44133 11.2647 4.84213 GPRESSAVG: 6365000 30.5611 4.1938 3.46521 3.89244 -25.1124 11.3112 3.6382 11.7485 4.66777 TIMING: 6365000 CPU: 16555.3, 0.00260694/step Wall: 16555.3, 0.00260694/step, 2.63228 hours remaining, 211.296875 MB of memory in use. ENERGY: 6365000 619.4183 1802.1754 1706.4777 87.3991 -212230.4222 18336.3667 0.0000 0.0000 34528.5789 -155150.0061 299.4497 -189678.5850 -155053.8319 299.7282 82.3815 113.1188 562016.4529 3.2628 3.3722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6365000 PRESSURE: 6366000 39.9037 130.621 113.505 130.621 104.831 124.456 113.504 124.458 76.7955 GPRESSURE: 6366000 60.7341 86.2043 95.8054 94.1856 97.6461 129.059 67.2704 117.976 156.202 PRESSAVG: 6366000 -53.0307 5.49905 -1.50259 5.49903 41.3152 5.83189 -1.5026 5.83191 15.0479 GPRESSAVG: 6366000 -52.7956 5.40815 -1.84426 5.41066 40.9967 5.94637 -1.31084 5.47713 15.0823 TIMING: 6366000 CPU: 16557.9, 0.00257863/step Wall: 16557.9, 0.00257863/step, 2.60298 hours remaining, 211.296875 MB of memory in use. ENERGY: 6366000 624.9436 1754.1802 1725.9730 92.7000 -212301.6320 18523.0444 0.0000 0.0000 34574.3828 -155006.4080 299.8470 -189580.7908 -154914.7987 299.9225 73.8433 104.8608 561131.9639 1.1108 1.0945 PRESSURE: 6367000 137.715 85.0166 -78.0642 85.0167 -24.6688 -158.281 -78.0643 -158.281 159.192 GPRESSURE: 6367000 159.413 -4.94049 -54.489 149.584 53.9141 -129.588 -143.848 -180.411 161.667 PRESSAVG: 6367000 -6.97988 -2.64233 17.289 -2.64233 0.665434 -7.97135 17.289 -7.97142 4.70177 GPRESSAVG: 6367000 -6.88683 -2.38622 17.831 -2.68309 0.700433 -8.20981 17.1511 -7.14196 4.66342 TIMING: 6367000 CPU: 16560.5, 0.00257102/step Wall: 16560.5, 0.00257102/step, 2.59459 hours remaining, 211.296875 MB of memory in use. ENERGY: 6367000 597.6194 1796.7684 1723.1631 106.2152 -212112.7076 18386.1666 0.0000 0.0000 34464.1311 -155038.6438 298.8908 -189502.7749 -154952.8054 300.3650 90.7460 124.9981 560653.5670 -0.5376 -0.5077 PRESSURE: 6368000 -95.5145 18.5094 1.20542 18.5089 117.743 -4.30905 1.20533 -4.30739 32.9644 GPRESSURE: 6368000 -85.3659 -10.0772 27.1474 29.1246 188.069 -27.4223 47.1435 38.2192 55.583 PRESSAVG: 6368000 -8.19936 -5.09533 6.16723 -5.09534 -36.4331 1.48305 6.16728 1.48303 28.6638 GPRESSAVG: 6368000 -8.4099 -5.02402 5.84001 -5.47746 -36.3582 1.3494 6.27126 1.12233 28.7273 TIMING: 6368000 CPU: 16563, 0.00256543/step Wall: 16563, 0.00256543/step, 2.58823 hours remaining, 211.296875 MB of memory in use. ENERGY: 6368000 618.6014 1813.6446 1738.2110 103.0288 -212150.9164 18334.5621 0.0000 0.0000 34693.9234 -154848.9452 300.8837 -189542.8686 -154760.9777 300.4257 18.3976 52.7620 561563.5686 -5.3229 -5.3469 LDB: ============= START OF LOAD BALANCING ============== 16567.1 LDB: ============== END OF LOAD BALANCING =============== 16567.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16567.1 LDB: ============= START OF LOAD BALANCING ============== 16567.3 LDB: Largest compute 5798 load 0.017911 is 15.0% of average load 0.119310 LDB: Average compute 0.001343 is 1.1% of average load 0.119310 LDB: TIME 16567.4 LOAD: AVG 0.11931 MAX 0.165615 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 16567.4 LOAD: AVG 0.11931 MAX 0.165615 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.883 MB LDB: TIME 16567.4 LOAD: AVG 0.11931 MAX 0.165615 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.883 MB LDB: ============== END OF LOAD BALANCING =============== 16567.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16567.4 PRESSURE: 6369000 -362.496 -178.183 -214.064 -178.183 -220.325 69.9443 -214.064 69.9458 -103.283 GPRESSURE: 6369000 -394.565 -213.591 -167.308 -128.338 -171.278 79.6861 -218.07 13.0481 -25.4737 PRESSAVG: 6369000 -29.7106 11.1049 -18.2995 11.1049 25.3545 6.06041 -18.2995 6.06045 13.313 GPRESSAVG: 6369000 -29.6892 10.7003 -18.0944 11.3286 25.3512 5.75953 -18.779 6.19237 13.2014 TIMING: 6369000 CPU: 16565.6, 0.00258517/step Wall: 16565.6, 0.00258517/step, 2.60743 hours remaining, 212.585938 MB of memory in use. ENERGY: 6369000 600.6736 1811.7615 1763.1104 103.5349 -211521.1076 17845.1649 0.0000 0.0000 34745.8337 -154651.0285 301.3339 -189396.8622 -154558.0224 301.0250 -228.7012 -197.1058 562563.2491 2.9856 2.9545 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6370000 WRITING COORDINATES TO RESTART FILE AT STEP 6370000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6370000 -353.641 182.378 0.93582 182.377 -233.819 -141.617 0.93722 -141.618 -85.6684 GPRESSURE: 6370000 -311.448 142.239 -68.8188 135.384 -285.512 -75.6969 -47.5941 -159.823 29.7543 PRESSAVG: 6370000 13.1732 26.037 -24.1138 26.0371 -34.4657 7.28828 -24.1138 7.2882 18.5655 GPRESSAVG: 6370000 13.2385 25.5131 -23.9962 26.3614 -34.5265 7.7515 -24.1968 6.95152 18.3395 TIMING: 6370000 CPU: 16568.4, 0.00280868/step Wall: 16568.4, 0.00280868/step, 2.83209 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: 6370000 601.1750 1815.2210 1694.9404 99.7394 -211213.6220 17719.9344 0.0000 0.0000 34379.7045 -154902.9073 298.1586 -189282.6118 -154817.7739 301.2129 -224.3764 -189.0686 563151.7167 -0.9090 -0.9828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6370000 WRITING VELOCITIES TO RESTART FILE AT STEP 6370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6371000 -194.141 45.7294 178.209 45.7282 -212.748 -5.84569 178.209 -5.84579 -255.006 GPRESSURE: 6371000 -167.102 63.6997 221.488 -63.931 -230.205 18.9741 204.136 -37.0754 -168.485 PRESSAVG: 6371000 10.1392 18.6349 -23.3118 18.6349 -7.21837 -38.3961 -23.3118 -38.3961 6.1262 GPRESSAVG: 6371000 9.93846 18.9292 -23.2503 18.5733 -7.24103 -38.5809 -22.8212 -38.2365 6.53131 TIMING: 6371000 CPU: 16572.7, 0.00423196/step Wall: 16572.7, 0.00423196/step, 4.26605 hours remaining, 212.585938 MB of memory in use. ENERGY: 6371000 564.1607 1821.1927 1726.7783 106.5017 -211596.1712 17777.0357 0.0000 0.0000 34596.0374 -155004.4646 300.0348 -189600.5021 -154912.5143 300.2632 -220.6317 -188.5977 561225.2951 3.0157 3.0762 PRESSURE: 6372000 -150.771 -149.316 170.032 -149.317 -318.682 51.2447 170.032 51.243 76.4017 GPRESSURE: 6372000 -140.913 -111.574 137.859 -164.256 -271.457 70.9376 154.824 -20.7949 120.597 PRESSAVG: 6372000 -30.3266 11.4218 6.5501 11.4218 -9.06234 22.4909 6.55011 22.4909 36.9963 GPRESSAVG: 6372000 -29.8688 11.6401 6.79713 10.7592 -9.4268 22.1819 6.28174 22.691 36.9522 TIMING: 6372000 CPU: 16575.3, 0.00257711/step Wall: 16575.3, 0.00257711/step, 2.59715 hours remaining, 212.585938 MB of memory in use. ENERGY: 6372000 536.2628 1775.4145 1736.8856 107.0069 -211786.3834 17890.8432 0.0000 0.0000 34709.3355 -155030.6349 301.0174 -189739.9704 -154941.3206 300.5158 -131.0169 -97.2578 561755.1734 -0.7976 -0.7812 LDB: ============= START OF LOAD BALANCING ============== 16579.3 LDB: ============== END OF LOAD BALANCING =============== 16579.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16579.3 LDB: ============= START OF LOAD BALANCING ============== 16579.6 LDB: Largest compute 5842 load 0.018663 is 15.7% of average load 0.119245 LDB: Average compute 0.001342 is 1.1% of average load 0.119245 LDB: TIME 16579.6 LOAD: AVG 0.119245 MAX 0.170116 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 16579.6 LOAD: AVG 0.119245 MAX 0.170116 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.859 MB LDB: TIME 16579.6 LOAD: AVG 0.119245 MAX 0.170116 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.859 MB LDB: ============== END OF LOAD BALANCING =============== 16579.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16579.6 PRESSURE: 6373000 -183.783 -142.438 -39.2219 -142.44 -339.571 -141.867 -39.2221 -141.866 4.31933 GPRESSURE: 6373000 -181.23 -92.8044 -76.8065 -121.39 -323.296 -91.8918 -1.28646 -176.508 78.6468 PRESSAVG: 6373000 -4.89507 -0.0558886 15.8698 -0.0559048 13.4358 10.9402 15.8698 10.9402 0.37055 GPRESSAVG: 6373000 -5.36949 -0.551849 15.5384 0.651357 13.4108 10.7666 15.9895 10.8738 0.513107 TIMING: 6373000 CPU: 16577.8, 0.0025904/step Wall: 16577.8, 0.0025904/step, 2.60983 hours remaining, 210.582031 MB of memory in use. ENERGY: 6373000 601.3671 1720.9596 1701.6683 106.4818 -211972.6464 17984.6625 0.0000 0.0000 34725.5462 -155131.9609 301.1579 -189857.5071 -155037.8429 300.0119 -173.0114 -141.9597 563181.3499 2.9704 2.8515 PRESSURE: 6374000 192.414 -68.8839 -8.28661 -68.885 -218.811 -164.405 -8.28686 -164.405 -67.3243 GPRESSURE: 6374000 202.922 -57.4751 -53.3263 -22.0391 -191.663 -183.263 -47.3834 -66.3503 -2.5901 PRESSAVG: 6374000 11.307 -31.1257 -15.4222 -31.1257 -25.4546 -2.082 -15.4222 -2.08202 10.5493 GPRESSAVG: 6374000 11.3134 -30.8981 -15.348 -31.171 -25.3846 -1.91907 -15.2835 -2.37295 10.2953 TIMING: 6374000 CPU: 16580.4, 0.00257719/step Wall: 16580.4, 0.00257719/step, 2.5958 hours remaining, 210.582031 MB of memory in use. ENERGY: 6374000 600.7841 1738.1220 1718.7379 107.9723 -212089.5094 18177.4838 0.0000 0.0000 34543.9318 -155202.4776 299.5829 -189746.4093 -155108.0407 300.0390 -31.2404 2.8898 561637.9768 -1.1994 -1.2587 PRESSURE: 6375000 -5.98302 -93.0914 -67.8101 -93.0921 46.6572 -99.994 -67.8096 -99.9945 60.5355 GPRESSURE: 6375000 74.2997 -116.83 -92.8906 -117.514 77.3933 -83.3966 -67.2392 -56.991 38.6352 PRESSAVG: 6375000 -12.4886 -16.2144 -24.1229 -16.2144 -42.1113 5.8956 -24.1228 5.89563 36.2458 GPRESSAVG: 6375000 -12.6455 -16.2548 -23.8392 -16.5826 -42.0067 5.89969 -24.4746 6.03937 36.3334 TIMING: 6375000 CPU: 16583, 0.00257671/step Wall: 16583, 0.00257671/step, 2.59461 hours remaining, 210.582031 MB of memory in use. ENERGY: 6375000 637.8880 1802.0024 1727.0783 106.6762 -212481.7973 18205.9328 0.0000 0.0000 34591.2702 -155410.9493 299.9934 -190002.2195 -155316.8477 300.0019 33.7366 63.4427 559522.7110 -6.1180 -6.1063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6375000 WRITING COORDINATES TO DCD FILE MD.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 -58.8339 215.475 -25.2577 215.474 196.242 -43.4158 -25.2569 -43.4158 153.518 GPRESSURE: 6376000 -23.4866 244.885 -91.4022 216.029 211.237 -111.101 -61.4714 2.2011 201.607 PRESSAVG: 6376000 -19.6025 -15.4508 -24.1357 -15.4509 -3.82143 5.51179 -24.1357 5.51176 40.6139 GPRESSAVG: 6376000 -19.6705 -15.9021 -24.0693 -15.0907 -3.9314 5.51611 -23.7323 5.40536 40.7396 TIMING: 6376000 CPU: 16585.6, 0.00259171/step Wall: 16585.6, 0.00259171/step, 2.60899 hours remaining, 210.582031 MB of memory in use. ENERGY: 6376000 601.1061 1818.4627 1714.2779 93.9949 -212087.8513 18264.1144 0.0000 0.0000 34512.3542 -155083.5411 299.3090 -189595.8953 -154990.9750 299.3172 96.9755 129.7860 561503.6299 5.7300 5.7126 LDB: ============= START OF LOAD BALANCING ============== 16589.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16589.6 LDB: =============== DONE WITH MIGRATION ================ 16589.6 LDB: ============= START OF LOAD BALANCING ============== 16589.9 LDB: Largest compute 5842 load 0.018057 is 15.1% of average load 0.119213 LDB: Average compute 0.001342 is 1.1% of average load 0.119213 LDB: TIME 16589.9 LOAD: AVG 0.119213 MAX 0.166707 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 16589.9 LOAD: AVG 0.119213 MAX 0.166707 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 16589.9 LOAD: AVG 0.119213 MAX 0.166707 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16589.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16589.9 PRESSURE: 6377000 -162.639 -104.47 29.4092 -104.469 81.4987 127.579 29.4088 127.578 -89.8115 GPRESSURE: 6377000 -94.4825 -114.728 -2.58486 -175.234 96.4815 88.4713 38.2095 84.2847 -72.6379 PRESSAVG: 6377000 7.39824 21.9967 5.90782 21.9967 8.29617 -23.2534 5.9078 -23.2534 18.4782 GPRESSAVG: 6377000 7.56056 22.8369 5.70087 21.5606 8.28857 -23.0321 5.82133 -23.0437 18.3745 TIMING: 6377000 CPU: 16588.2, 0.00258351/step Wall: 16588.2, 0.00258351/step, 2.60002 hours remaining, 211.554688 MB of memory in use. ENERGY: 6377000 584.9838 1719.7924 1740.1421 90.5612 -212360.1257 18210.3323 0.0000 0.0000 34402.3698 -155611.9442 298.3552 -190014.3140 -155517.5746 298.7343 -56.9838 -23.5463 561055.8348 11.3909 11.4079 PRESSURE: 6378000 172.628 96.9732 -23.532 96.9728 69.4358 -171.561 -23.5327 -171.563 -155.42 GPRESSURE: 6378000 216.49 111.19 -108.965 78.4129 125.992 -97.7094 -89.0965 -166.567 -135.542 PRESSAVG: 6378000 -9.099 7.94741 -15.3933 7.94738 2.69317 -13.813 -15.3933 -13.8129 -7.44373 GPRESSAVG: 6378000 -9.06579 7.28931 -15.9345 8.78019 2.69762 -13.6624 -14.9 -13.6976 -7.48235 TIMING: 6378000 CPU: 16590.7, 0.00256594/step Wall: 16590.7, 0.00256594/step, 2.58162 hours remaining, 211.554688 MB of memory in use. ENERGY: 6378000 557.3932 1787.9051 1714.7793 100.5614 -212003.3277 18135.3563 0.0000 0.0000 34396.0126 -155311.3198 298.3001 -189707.3324 -155222.5920 298.7748 28.8811 68.9803 562542.9430 -4.6165 -4.6168 PRESSURE: 6379000 155.156 1.46127 118.756 1.46108 198.159 -24.6732 118.756 -24.6741 6.53765 GPRESSURE: 6379000 199.82 -33.9264 65.3296 27.2295 242.413 -33.0736 183.764 4.61351 18.5356 PRESSAVG: 6379000 -37.5776 6.31553 10.2312 6.3155 -22.5687 -16.2994 10.2312 -16.2994 48.4334 GPRESSAVG: 6379000 -37.4945 6.2529 10.4119 6.08954 -22.1159 -16.04 10.4715 -16.7029 48.1986 TIMING: 6379000 CPU: 16593.3, 0.00256516/step Wall: 16593.3, 0.00256516/step, 2.58012 hours remaining, 211.554688 MB of memory in use. ENERGY: 6379000 580.1400 1792.5374 1725.8394 96.6477 -212390.9024 18533.4965 0.0000 0.0000 34578.9980 -155083.2434 299.8870 -189662.2414 -154986.6574 299.5989 119.9509 153.5896 561737.7050 -3.9043 -3.8039 PRESSURE: 6380000 91.1307 217.868 -20.8768 217.869 70.9723 -82.4576 -20.8779 -82.457 101.542 GPRESSURE: 6380000 101.929 212.05 55.5861 162.616 47.1105 -79.4432 -7.17902 -123.339 211.853 PRESSAVG: 6380000 11.2423 -13.5944 17.3865 -13.5944 12.2659 8.37749 17.3865 8.37746 -2.46378 GPRESSAVG: 6380000 11.2597 -13.7017 17.8392 -13.5201 11.8835 7.87071 16.8989 8.73992 -2.15138 TIMING: 6380000 CPU: 16595.9, 0.00256813/step Wall: 16595.9, 0.00256813/step, 2.5824 hours remaining, 211.554688 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: 6380000 571.0689 1778.3160 1739.0002 102.3299 -212142.6764 18239.3134 0.0000 0.0000 34596.5712 -155116.0767 300.0394 -189712.6479 -155022.7185 300.2159 87.8815 120.2977 560810.5362 7.0148 6.9973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6380000 WRITING COORDINATES TO DCD FILE MD.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 ============== 16599.9 LDB: ============== END OF LOAD BALANCING =============== 16599.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16599.9 LDB: ============= START OF LOAD BALANCING ============== 16600.2 LDB: Largest compute 5842 load 0.018320 is 15.4% of average load 0.119223 LDB: Average compute 0.001352 is 1.1% of average load 0.119223 LDB: TIME 16600.2 LOAD: AVG 0.119223 MAX 0.165025 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.098 MB LDB: TIME 16600.2 LOAD: AVG 0.119223 MAX 0.165025 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.098 MB LDB: TIME 16600.2 LOAD: AVG 0.119223 MAX 0.165025 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.098 MB LDB: ============== END OF LOAD BALANCING =============== 16600.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16600.2 PRESSURE: 6381000 -30.2177 30.3722 46.2748 30.3715 196.783 41.8279 46.2757 41.8282 -55.3214 GPRESSURE: 6381000 65.3522 -0.997651 43.5214 -54.0568 188.56 21.653 32.5893 19.7383 -37.8021 PRESSAVG: 6381000 -18.6772 -19.9518 9.12786 -19.9518 42.7479 24.551 9.12789 24.551 3.86526 GPRESSAVG: 6381000 -18.7017 -19.7985 8.85662 -19.9273 42.7094 24.3699 9.94899 24.5256 3.96494 TIMING: 6381000 CPU: 16598.5, 0.00260147/step Wall: 16598.5, 0.00260147/step, 2.6152 hours remaining, 211.484375 MB of memory in use. ENERGY: 6381000 588.3834 1783.2826 1713.9318 99.5301 -212170.2433 18232.3298 0.0000 0.0000 34499.1717 -155253.6140 299.1947 -189752.7857 -155156.5531 300.2450 37.0812 72.0366 562068.1864 9.3120 9.3242 PRESSURE: 6382000 -141.513 106.11 23.2607 106.111 -138.03 -49.6026 23.2607 -49.6022 -393.216 GPRESSURE: 6382000 -130.049 55.6885 16.0826 119.413 -116.674 -149.699 -33.6423 33.942 -323.298 PRESSAVG: 6382000 -9.89041 -0.622271 -7.0359 -0.622261 12.2434 10.1483 -7.0359 10.1483 -6.64334 GPRESSAVG: 6382000 -9.7099 -0.791676 -6.75831 -0.485385 12.2624 10.4234 -7.42744 10.2491 -6.65433 TIMING: 6382000 CPU: 16601, 0.00256926/step Wall: 16601, 0.00256926/step, 2.5821 hours remaining, 211.554688 MB of memory in use. ENERGY: 6382000 609.4299 1788.7731 1742.6484 111.0958 -211865.8606 17936.6266 0.0000 0.0000 34496.0737 -155181.2130 299.1678 -189677.2868 -155084.1832 299.4381 -224.2530 -190.0067 562962.0025 -1.4301 -1.3673 PRESSURE: 6383000 -347.619 -51.7164 61.6543 -51.7156 -172.197 -41.3411 61.6538 -41.3407 10.5409 GPRESSURE: 6383000 -305.279 -29.9487 75.0303 -39.3162 -158.188 -69.9429 28.3689 -22.3284 46.3335 PRESSAVG: 6383000 -6.20663 -2.28824 20.0159 -2.28824 41.7104 -36.5411 20.0159 -36.5411 -31.7957 GPRESSAVG: 6383000 -6.53514 -1.77197 20.1143 -2.60411 41.8579 -36.3148 19.9721 -36.8487 -31.7363 TIMING: 6383000 CPU: 16603.6, 0.00256886/step Wall: 16603.6, 0.00256886/step, 2.58099 hours remaining, 211.554688 MB of memory in use. ENERGY: 6383000 609.4181 1774.2151 1713.1858 103.3744 -211869.8147 18131.3612 0.0000 0.0000 34458.5654 -155079.6948 298.8425 -189538.2602 -154987.9087 299.7287 -169.7581 -139.0447 564765.6211 1.2360 1.1955 PRESSURE: 6384000 -117.655 14.582 51.2625 14.5816 110.714 -276.182 51.2625 -276.181 56.1621 GPRESSURE: 6384000 -57.2552 25.3901 24.8906 -86.6059 97.9012 -253.438 88.5173 -309.551 118.538 PRESSAVG: 6384000 5.10782 16.3466 37.9254 16.3466 -18.7799 -13.0425 37.9253 -13.0425 5.23741 GPRESSAVG: 6384000 5.23175 15.9021 37.3739 16.7514 -19.1396 -13.4798 38.2359 -12.7531 5.40809 TIMING: 6384000 CPU: 16606.2, 0.00257482/step Wall: 16606.2, 0.00257482/step, 2.58626 hours remaining, 211.554688 MB of memory in use. ENERGY: 6384000 576.4431 1795.9922 1733.2101 96.9955 -212179.7278 18241.9351 0.0000 0.0000 34381.6846 -155353.4672 298.1758 -189735.1518 -155258.3203 299.1503 16.4067 53.0614 561489.1632 -2.8116 -2.8333 LDB: ============= START OF LOAD BALANCING ============== 16610.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16610.2 LDB: =============== DONE WITH MIGRATION ================ 16610.2 LDB: ============= START OF LOAD BALANCING ============== 16610.5 LDB: Largest compute 5840 load 0.017826 is 14.9% of average load 0.119292 LDB: Average compute 0.001341 is 1.1% of average load 0.119292 LDB: TIME 16610.5 LOAD: AVG 0.119292 MAX 0.167922 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.797 MB LDB: TIME 16610.5 LOAD: AVG 0.119292 MAX 0.167922 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.797 MB LDB: TIME 16610.5 LOAD: AVG 0.119292 MAX 0.167922 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.797 MB LDB: ============== END OF LOAD BALANCING =============== 16610.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16610.5 PRESSURE: 6385000 117.619 -38.5859 107.404 -38.5862 57.7061 -44.9577 107.402 -44.9578 -263.149 GPRESSURE: 6385000 168.449 -3.65105 56.1976 -102.944 116.473 -146.007 164.099 28.6373 -258.597 PRESSAVG: 6385000 -12.2328 0.461262 48.3817 0.461278 -2.53177 -0.628758 48.3817 -0.628742 11.9402 GPRESSAVG: 6385000 -12.279 0.68197 48.8292 0.178086 -2.52078 -0.355785 48.0379 -0.78558 11.7815 TIMING: 6385000 CPU: 16608.8, 0.00258893/step Wall: 16608.8, 0.00258893/step, 2.59972 hours remaining, 211.613281 MB of memory in use. ENERGY: 6385000 592.6548 1810.4264 1704.2226 95.9220 -212242.8614 18141.7632 0.0000 0.0000 34507.1589 -155390.7133 299.2640 -189897.8722 -155300.8401 298.5849 -29.2747 8.7750 560434.5385 -0.9415 -1.0061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6385000 WRITING COORDINATES TO DCD FILE MD.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 56.7125 -37.1944 -107.139 -37.1942 62.2669 -92.8408 -107.14 -92.8406 -23.4565 GPRESSURE: 6386000 33.8644 2.79009 -46.9484 17.1339 105.771 -140.747 -113.299 7.62256 54.3877 PRESSAVG: 6386000 5.67887 -11.555 -6.64623 -11.555 24.5456 -1.64419 -6.64623 -1.6442 -7.38143 GPRESSAVG: 6386000 5.62246 -11.3902 -7.26879 -11.46 24.5564 -1.57561 -6.15485 -1.91849 -7.62498 TIMING: 6386000 CPU: 16611.4, 0.00264702/step Wall: 16611.4, 0.00264702/step, 2.65731 hours remaining, 211.812500 MB of memory in use. ENERGY: 6386000 586.6671 1835.7854 1729.8402 91.1849 -212340.6312 18212.2157 0.0000 0.0000 34749.2272 -155135.7107 301.3633 -189884.9379 -155035.1403 299.8914 31.8410 64.6743 561750.3751 7.6144 7.5180 PRESSURE: 6387000 140.764 -70.4538 -145.408 -70.4542 6.71316 2.7786 -145.406 2.77799 -70.7288 GPRESSURE: 6387000 172.874 -62.952 -88.9633 -94.475 15.1339 52.4832 -270.062 -62.6785 -13.5597 PRESSAVG: 6387000 -0.596949 -7.91334 -13.0708 -7.91331 -18.2613 1.75092 -13.0708 1.7509 17.9848 GPRESSAVG: 6387000 -0.647914 -7.82805 -12.7086 -7.93453 -18.5052 1.57476 -13.4904 1.96796 17.9684 TIMING: 6387000 CPU: 16614, 0.00257131/step Wall: 16614, 0.00257131/step, 2.5806 hours remaining, 211.812500 MB of memory in use. ENERGY: 6387000 580.8056 1831.0341 1747.0780 103.2431 -212216.3231 18168.9619 0.0000 0.0000 34473.5574 -155311.6429 298.9726 -189785.2003 -155216.2853 299.7503 25.5829 58.1495 561610.7092 -0.2912 -0.3949 PRESSURE: 6388000 -120.981 103.149 92.4638 103.149 224.642 -10.2477 92.4631 -10.2489 65.6768 GPRESSURE: 6388000 -82.2845 118.685 111.371 110.481 217.619 -32.7767 61.0437 78.8773 128.764 PRESSAVG: 6388000 -29.8122 -12.1924 -7.09219 -12.1924 9.06703 -11.1256 -7.09216 -11.1255 7.18319 GPRESSAVG: 6388000 -29.7629 -12.2414 -7.47644 -11.9272 9.05035 -11.3568 -6.92505 -11.1113 7.0987 TIMING: 6388000 CPU: 16616.6, 0.00257395/step Wall: 16616.6, 0.00257395/step, 2.58253 hours remaining, 211.812500 MB of memory in use. ENERGY: 6388000 619.4578 1785.6699 1721.5156 120.1456 -212443.8945 18418.4321 0.0000 0.0000 34481.7799 -155296.8935 299.0439 -189778.6734 -155206.5596 299.8085 56.4458 88.0329 563177.0947 -4.5207 -4.5379 LDB: ============= START OF LOAD BALANCING ============== 16620.6 LDB: ============== END OF LOAD BALANCING =============== 16620.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16620.6 LDB: ============= START OF LOAD BALANCING ============== 16620.9 LDB: Largest compute 5840 load 0.018712 is 15.7% of average load 0.119255 LDB: Average compute 0.001339 is 1.1% of average load 0.119255 LDB: TIME 16620.9 LOAD: AVG 0.119255 MAX 0.164425 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.418 MB LDB: TIME 16620.9 LOAD: AVG 0.119255 MAX 0.164425 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: TIME 16620.9 LOAD: AVG 0.119255 MAX 0.164425 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: ============== END OF LOAD BALANCING =============== 16620.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16620.9 PRESSURE: 6389000 290.215 87.07 -71.9688 87.0694 5.98924 -170.469 -71.9685 -170.469 263.946 GPRESSURE: 6389000 294.578 -2.70774 -191.727 91.9716 51.9294 -119.837 -48.0359 -126.38 312.321 PRESSAVG: 6389000 10.0623 26.0814 8.21222 26.0814 -22.5211 53.0668 8.21223 53.0668 15.6761 GPRESSAVG: 6389000 9.84985 26.2706 8.8475 25.4544 -22.3529 53.176 7.96055 52.8236 15.7457 TIMING: 6389000 CPU: 16619.2, 0.00258539/step Wall: 16619.2, 0.00258539/step, 2.59329 hours remaining, 211.554688 MB of memory in use. ENERGY: 6389000 582.0952 1799.3140 1702.8787 95.3185 -212567.2323 18394.7602 0.0000 0.0000 34469.9699 -155522.8958 298.9415 -189992.8657 -155431.8038 299.6056 186.7167 219.6095 561982.6026 1.0724 1.0809 WRITING COORDINATES TO DCD FILE MD.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: 6390000 -289.445 163.682 -92.2279 163.682 -211.786 56.2023 -92.2291 56.2021 -7.21371 GPRESSURE: 6390000 -210.638 89.3543 -176.473 187.887 -163.912 92.7509 -41.5635 34.2589 -25.1022 PRESSAVG: 6390000 -6.77724 -3.38735 10.4047 -3.38733 24.0949 39.7799 10.4047 39.7799 -30.8535 GPRESSAVG: 6390000 -6.44611 -3.79458 9.94294 -2.79346 23.9398 40.1944 10.8076 39.8567 -31.0671 TIMING: 6390000 CPU: 16621.7, 0.00258277/step Wall: 16621.7, 0.00258277/step, 2.58994 hours remaining, 211.554688 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: 6390000 592.1233 1787.0438 1705.2364 101.3241 -212783.4931 18221.3717 0.0000 0.0000 34415.6742 -155960.7197 298.4706 -190376.3939 -155866.1643 298.1803 -169.4816 -133.2174 560209.1025 -4.5120 -4.5245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6390000 PRESSURE: 6391000 198.978 41.2781 140.55 41.2776 181.693 -24.4663 140.55 -24.466 96.9938 GPRESSURE: 6391000 265.691 29.0578 138.054 37.9392 196.878 0.051895 78.3479 -63.9633 113.53 PRESSAVG: 6391000 -13.3444 -20.2362 -24.3566 -20.2362 -6.27652 -14.044 -24.3566 -14.044 23.2997 GPRESSAVG: 6391000 -13.487 -20.3735 -24.0535 -20.8944 -6.13699 -14.2987 -24.6325 -13.8717 23.3896 TIMING: 6391000 CPU: 16624.3, 0.00256878/step Wall: 16624.3, 0.00256878/step, 2.5752 hours remaining, 211.554688 MB of memory in use. ENERGY: 6391000 612.9797 1782.7819 1711.9437 95.9649 -212770.6890 18555.5289 0.0000 0.0000 34532.2708 -155479.2191 299.4818 -190011.4899 -155384.1704 297.9389 159.2216 192.0330 560638.1400 1.2262 1.2552 PRESSURE: 6392000 -127.436 91.7977 148.749 91.7967 -191.81 -57.4698 148.751 -57.4701 -164.341 GPRESSURE: 6392000 -90.465 53.316 80.9949 94.648 -163.529 -51.7145 163.628 -10.4412 -125.922 PRESSAVG: 6392000 -25.1059 35.1364 -8.17022 35.1363 6.87448 16.7507 -8.17018 16.7507 22.3466 GPRESSAVG: 6392000 -25.0051 35.5475 -8.3393 35.1024 6.45095 16.5342 -8.20276 16.461 22.3693 TIMING: 6392000 CPU: 16626.9, 0.00256544/step Wall: 16626.9, 0.00256544/step, 2.57114 hours remaining, 211.554688 MB of memory in use. ENERGY: 6392000 615.5407 1857.8255 1696.2233 107.0266 -212208.0743 18026.5343 0.0000 0.0000 34446.4829 -155458.4410 298.7378 -189904.9239 -155372.7611 298.6996 -161.1954 -126.6385 561986.9851 1.3717 1.2717 LDB: ============= START OF LOAD BALANCING ============== 16630.9 LDB: ============== END OF LOAD BALANCING =============== 16630.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16630.9 LDB: ============= START OF LOAD BALANCING ============== 16631.2 LDB: Largest compute 5840 load 0.018370 is 15.4% of average load 0.119176 LDB: Average compute 0.001344 is 1.1% of average load 0.119176 LDB: TIME 16631.2 LOAD: AVG 0.119176 MAX 0.16544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.359 MB LDB: TIME 16631.2 LOAD: AVG 0.119176 MAX 0.16544 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: TIME 16631.2 LOAD: AVG 0.119176 MAX 0.16544 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16631.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16631.2 PRESSURE: 6393000 66.9454 -115.091 55.2936 -115.091 -78.803 -39.2519 55.2947 -39.2521 -55.1966 GPRESSURE: 6393000 88.6809 -130.493 12.2837 -44.6392 -53.32 -37.3767 6.17028 48.7023 1.30513 PRESSAVG: 6393000 8.01715 -5.82077 13.7701 -5.82077 10.1318 -3.36441 13.7701 -3.36439 -6.46066 GPRESSAVG: 6393000 7.79978 -6.0637 13.8355 -5.3182 10.5532 -3.29957 13.8695 -3.2526 -6.8367 TIMING: 6393000 CPU: 16629.5, 0.00258211/step Wall: 16629.5, 0.00258211/step, 2.58713 hours remaining, 211.867188 MB of memory in use. ENERGY: 6393000 595.5123 1830.1511 1732.2174 105.2944 -212357.0535 18332.8731 0.0000 0.0000 34473.9286 -155287.0767 298.9758 -189761.0052 -155194.0857 299.6629 -22.3514 12.2220 562475.6124 3.8961 3.8388 PRESSURE: 6394000 141.917 121.005 131.434 121.005 61.2573 -58.4262 131.434 -58.4248 5.13541 GPRESSURE: 6394000 207.221 221.827 118.756 37.7877 50.082 -118.117 138.975 21.3184 49.6423 PRESSAVG: 6394000 7.21028 3.0733 11.0168 3.0733 -6.03546 -40.0157 11.0168 -40.0157 35.3279 GPRESSAVG: 6394000 7.57641 3.21654 11.2208 2.90623 -6.44504 -40.4296 10.8382 -40.1346 35.4123 TIMING: 6394000 CPU: 16632, 0.00257343/step Wall: 16632, 0.00257343/step, 2.57771 hours remaining, 211.867188 MB of memory in use. ENERGY: 6394000 612.8718 1778.4400 1714.6958 91.3273 -212545.3427 18431.6830 0.0000 0.0000 34594.0159 -155322.3089 300.0172 -189916.3248 -155233.4856 299.1588 69.4366 102.3150 560698.9311 12.1676 12.1812 WRITING COORDINATES TO DCD FILE MD.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: 6395000 -70.125 -102.927 -17.6683 -102.926 -137.445 -26.2906 -17.6695 -26.2911 -340.415 GPRESSURE: 6395000 -71.4848 -122.354 -79.7687 -89.5833 -100.459 -26.9801 42.7894 -41.1013 -291.921 PRESSAVG: 6395000 -54.9032 -29.727 7.32975 -29.727 25.9861 -3.32189 7.32977 -3.3219 20.7147 GPRESSAVG: 6395000 -55.1727 -29.7235 6.80754 -29.3763 26.135 -2.68364 7.73282 -3.4227 20.7815 TIMING: 6395000 CPU: 16634.6, 0.00259503/step Wall: 16634.6, 0.00259503/step, 2.59864 hours remaining, 211.867188 MB of memory in use. ENERGY: 6395000 611.7468 1762.2519 1708.7071 98.8668 -212499.5623 18160.0623 0.0000 0.0000 34669.9350 -155487.9925 300.6757 -190157.9274 -155388.4850 298.8860 -182.6614 -154.6217 563227.5209 -2.7341 -2.7520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6395000 PRESSURE: 6396000 -209.892 -73.8423 103.255 -73.8434 -348.697 20.8721 103.255 20.8705 -175.393 GPRESSURE: 6396000 -189.982 -167.956 191.169 -31.3662 -310.208 -20.371 50.159 28.1545 -134.373 PRESSAVG: 6396000 -16.8312 -16.915 35.5183 -16.9151 -14.6439 10.305 35.5183 10.305 11.0399 GPRESSAVG: 6396000 -16.7261 -16.8766 35.9377 -17.0811 -14.5707 10.4575 35.3287 9.73628 10.9703 TIMING: 6396000 CPU: 16637.2, 0.00257967/step Wall: 16637.2, 0.00257967/step, 2.58254 hours remaining, 211.867188 MB of memory in use. ENERGY: 6396000 607.1895 1759.9910 1752.5364 102.3564 -212257.7071 18044.1053 0.0000 0.0000 34670.3086 -155321.2198 300.6789 -189991.5284 -155221.5922 298.8903 -244.6606 -211.5210 562387.1488 -6.8117 -6.7755 LDB: ============= START OF LOAD BALANCING ============== 16641.2 LDB: ============== END OF LOAD BALANCING =============== 16641.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16641.2 LDB: ============= START OF LOAD BALANCING ============== 16641.5 LDB: Largest compute 5841 load 0.018890 is 15.8% of average load 0.119245 LDB: Average compute 0.001342 is 1.1% of average load 0.119245 LDB: TIME 16641.5 LOAD: AVG 0.119245 MAX 0.166294 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 16641.5 LOAD: AVG 0.119245 MAX 0.166294 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: TIME 16641.5 LOAD: AVG 0.119245 MAX 0.166294 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: ============== END OF LOAD BALANCING =============== 16641.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16641.5 PRESSURE: 6397000 17.9193 -118.402 22.0658 -118.402 -129.924 27.9522 22.0656 27.9521 41.0517 GPRESSURE: 6397000 39.2442 -123.158 -7.60469 -160.846 -92.5125 68.1543 100.214 16.8217 73.7414 PRESSAVG: 6397000 22.4622 1.21551 8.1179 1.21549 -9.94198 9.41824 8.11787 9.41823 8.66549 GPRESSAVG: 6397000 22.305 1.41234 7.91353 0.894111 -9.99279 8.98404 8.53365 10.0038 8.89287 TIMING: 6397000 CPU: 16639.8, 0.00258617/step Wall: 16639.8, 0.00258617/step, 2.58833 hours remaining, 210.273438 MB of memory in use. ENERGY: 6397000 588.5582 1780.9238 1747.0197 111.5153 -212035.5094 18106.5491 0.0000 0.0000 34464.8501 -155236.0932 298.8971 -189700.9433 -155135.8430 298.8457 -23.6510 6.8244 562499.2383 7.0619 7.0684 PRESSURE: 6398000 168.202 48.0357 -43.9426 48.0346 -40.3729 -37.5819 -43.9426 -37.5814 122.46 GPRESSURE: 6398000 203.362 66.3605 -8.72457 83.5742 33.9898 8.4821 -60.6953 -64.0814 103.981 PRESSAVG: 6398000 38.921 -3.36334 -5.22638 -3.36334 8.94707 6.12461 -5.22639 6.12458 -31.0902 GPRESSAVG: 6398000 39.1482 -3.30451 -5.59761 -3.2159 8.82182 6.27308 -5.36771 5.67886 -30.8347 TIMING: 6398000 CPU: 16642.4, 0.00257107/step Wall: 16642.4, 0.00257107/step, 2.5725 hours remaining, 210.273438 MB of memory in use. ENERGY: 6398000 564.1623 1820.2683 1705.4902 93.6025 -212666.2136 18406.6488 0.0000 0.0000 34671.3131 -155404.7283 300.6876 -190076.0414 -155314.4917 299.4021 83.4299 113.7777 561369.5339 5.5926 5.7118 PRESSURE: 6399000 -253.825 62.8722 129.835 62.8713 33.0774 -20.3135 129.836 -20.3151 -110.339 GPRESSURE: 6399000 -223.736 73.7012 60.84 36.9355 60.9666 1.92291 89.5345 -38.8937 -80.2732 PRESSAVG: 6399000 10.7536 6.52456 -0.920195 6.52458 -30.2655 4.23034 -0.920159 4.23032 21.4187 GPRESSAVG: 6399000 10.8852 6.49832 -0.760426 6.32187 -29.9883 4.68301 -0.968751 4.16697 21.3219 TIMING: 6399000 CPU: 16644.9, 0.00257633/step Wall: 16644.9, 0.00257633/step, 2.57704 hours remaining, 210.273438 MB of memory in use. ENERGY: 6399000 642.4478 1802.8183 1700.4235 94.9393 -211751.9711 18000.7581 0.0000 0.0000 33979.9357 -155530.6484 294.6916 -189510.5841 -155434.7678 299.0302 -110.3622 -81.0141 562667.6308 0.6356 0.7396 PRESSURE: 6400000 -113.244 88.0997 -25.7433 88.0989 107.191 78.4313 -25.7427 78.4313 15.7075 GPRESSURE: 6400000 -121.962 117.755 -131.252 9.47204 175.324 82.9099 70.6826 37.7198 63.3581 PRESSAVG: 6400000 -10.3049 8.3676 -18.1195 8.36765 8.21129 19.8 -18.1195 19.8 -9.90231 GPRESSAVG: 6400000 -10.3925 8.47534 -17.9624 8.73146 8.085 19.6919 -17.8198 20.1681 -9.83917 TIMING: 6400000 CPU: 16647.5, 0.00257695/step Wall: 16647.5, 0.00257695/step, 2.57695 hours remaining, 210.273438 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: 6400000 625.8203 1830.7394 1724.1382 94.4045 -212524.0698 18270.1141 0.0000 0.0000 34218.7922 -155760.0610 296.7631 -189978.8532 -155673.3170 298.4286 3.2182 38.9067 560718.5608 -3.9987 -4.0489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400000 WRITING COORDINATES TO DCD FILE MD.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 ============== 16651.6 LDB: ============== END OF LOAD BALANCING =============== 16651.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16651.6 LDB: ============= START OF LOAD BALANCING ============== 16651.9 LDB: Largest compute 5841 load 0.020616 is 17.3% of average load 0.119215 LDB: Average compute 0.001339 is 1.1% of average load 0.119215 LDB: TIME 16651.9 LOAD: AVG 0.119215 MAX 0.165302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 16651.9 LOAD: AVG 0.119215 MAX 0.165302 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: TIME 16651.9 LOAD: AVG 0.119215 MAX 0.165302 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16651.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16651.9 PRESSURE: 6401000 253.134 -136.243 -140.457 -136.243 95.6434 -27.2502 -140.455 -27.2498 -191.665 GPRESSURE: 6401000 274.841 -18.0183 -151.367 -162.412 131.104 -40.1534 -169.225 -36.2789 -158.804 PRESSAVG: 6401000 10.8462 -21.0895 -7.21661 -21.0895 8.10025 3.08272 -7.2166 3.08277 6.19321 GPRESSAVG: 6401000 10.691 -21.6017 -6.80344 -21.2493 8.02269 2.8217 -7.59609 2.79343 6.07712 TIMING: 6401000 CPU: 16650.2, 0.00266838/step Wall: 16650.2, 0.00266838/step, 2.66764 hours remaining, 211.882812 MB of memory in use. ENERGY: 6401000 612.7874 1794.9318 1736.2042 85.9912 -212579.0234 18416.3428 0.0000 0.0000 34445.4313 -155487.3347 298.7286 -189932.7661 -155390.6519 298.5093 52.3708 82.3801 561189.7572 8.3799 8.2636 PRESSURE: 6402000 -321.229 -15.0389 -33.7589 -15.038 -70.1344 -67.2956 -33.7601 -67.2969 -191.54 GPRESSURE: 6402000 -310.33 12.0753 42.4132 -14.5565 -29.1111 -117.718 -49.2244 -19.9681 -151.381 PRESSAVG: 6402000 19.3281 14.7134 -27.6451 14.7134 -3.54887 17.8897 -27.6451 17.8897 -7.31508 GPRESSAVG: 6402000 19.1568 15.2175 -27.5979 14.8338 -3.65695 17.8911 -27.9652 17.9309 -6.96524 TIMING: 6402000 CPU: 16652.8, 0.00257296/step Wall: 16652.8, 0.00257296/step, 2.57153 hours remaining, 211.882812 MB of memory in use. ENERGY: 6402000 637.9635 1763.6548 1709.7973 108.0495 -211830.0836 17889.2050 0.0000 0.0000 34465.7358 -155255.6778 298.9047 -189721.4136 -155160.2028 299.2269 -194.3012 -163.6074 561352.4456 2.8214 2.8449 PRESSURE: 6403000 165.603 97.6529 -44.4739 97.6523 -66.436 -32.6858 -44.474 -32.6858 76.7015 GPRESSURE: 6403000 245.628 72.4404 0.359217 100.605 -81.6793 30.9885 -95.912 -65.9435 101.435 PRESSAVG: 6403000 -15.1646 8.64914 -20.5224 8.64913 -6.83262 57.4545 -20.5224 57.4545 7.47132 GPRESSAVG: 6403000 -15.0495 8.59198 -20.8984 8.32265 -6.7802 57.4111 -20.3843 57.9138 7.19841 TIMING: 6403000 CPU: 16655.3, 0.00256984/step Wall: 16655.3, 0.00256984/step, 2.5677 hours remaining, 211.882812 MB of memory in use. ENERGY: 6403000 594.8012 1755.6282 1726.5989 103.6294 -212304.3612 18204.1004 0.0000 0.0000 34494.9389 -155424.6642 299.1580 -189919.6031 -155327.8215 299.0671 58.6229 88.4613 561269.4948 -4.8420 -4.8771 PRESSURE: 6404000 -186.249 -38.4216 278.448 -38.4218 -118.296 189.468 278.45 189.468 -124.047 GPRESSURE: 6404000 -87.3813 -81.7815 230.528 -16.7576 -102.084 146.931 264.747 151.094 -138.94 PRESSAVG: 6404000 -2.49841 -13.6493 -5.17272 -13.6492 -12.9006 13.8551 -5.17267 13.8551 30.3364 GPRESSAVG: 6404000 -2.44786 -13.9859 -5.50329 -13.8284 -12.9026 13.9197 -4.85922 13.1741 30.4177 TIMING: 6404000 CPU: 16657.9, 0.00257747/step Wall: 16657.9, 0.00257747/step, 2.57461 hours remaining, 211.882812 MB of memory in use. ENERGY: 6404000 623.1653 1737.6481 1721.6347 103.0465 -212293.9030 18253.2803 0.0000 0.0000 34576.4488 -155278.6792 299.8649 -189855.1280 -155185.4527 299.2532 -142.8640 -109.4683 562316.8600 4.9791 5.0224 LDB: ============= START OF LOAD BALANCING ============== 16661.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16661.9 LDB: =============== DONE WITH MIGRATION ================ 16661.9 LDB: ============= START OF LOAD BALANCING ============== 16662.2 LDB: Largest compute 5841 load 0.018559 is 15.6% of average load 0.119303 LDB: Average compute 0.001340 is 1.1% of average load 0.119303 LDB: TIME 16662.2 LOAD: AVG 0.119303 MAX 0.169546 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.199 MB LDB: TIME 16662.2 LOAD: AVG 0.119303 MAX 0.169546 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.402 MB LDB: TIME 16662.2 LOAD: AVG 0.119303 MAX 0.169546 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.402 MB LDB: ============== END OF LOAD BALANCING =============== 16662.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16662.2 PRESSURE: 6405000 285.914 -49.8193 97.2175 -49.8197 129.081 -54.4583 97.2183 -54.4591 70.3997 GPRESSURE: 6405000 320.695 -16.3728 63.4442 -4.89643 121.299 -58.3251 142.834 -69.2907 135.851 PRESSAVG: 6405000 -18.501 1.74273 -40.3986 1.74275 13.4415 9.20361 -40.3985 9.20356 -3.73068 GPRESSAVG: 6405000 -18.6863 1.58471 -39.8776 2.22127 13.4394 8.86593 -40.6772 9.20346 -3.49883 TIMING: 6405000 CPU: 16660.5, 0.00259704/step Wall: 16660.5, 0.00259704/step, 2.59343 hours remaining, 212.707031 MB of memory in use. ENERGY: 6405000 599.9291 1791.1484 1740.8552 96.3045 -212509.9102 18411.0786 0.0000 0.0000 34644.2541 -155226.3403 300.4529 -189870.5944 -155127.0695 299.6231 161.7982 192.6151 561233.2180 -2.9301 -2.9152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6405000 WRITING VELOCITIES TO RESTART FILE AT STEP 6405000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6405000 WRITING COORDINATES TO RESTART FILE AT STEP 6405000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6406000 -263.511 121.398 -34.5041 121.398 -172.087 -65.9376 -34.5032 -65.937 -260.615 GPRESSURE: 6406000 -233.476 108.111 54.1067 124.363 -166.253 -66.8821 -4.1642 6.33739 -187.67 PRESSAVG: 6406000 -5.63816 20.0042 1.98944 20.0042 -34.994 -19.8053 1.98944 -19.8053 36.0081 GPRESSAVG: 6406000 -5.6997 20.4757 1.6136 19.6691 -34.8771 -19.3338 2.23616 -19.5475 35.7993 TIMING: 6406000 CPU: 16663.1, 0.00259309/step Wall: 16663.1, 0.00259309/step, 2.58877 hours remaining, 212.902344 MB of memory in use. ENERGY: 6406000 618.0178 1769.2615 1725.7586 114.2950 -211627.9494 17752.2174 0.0000 0.0000 34666.8007 -154981.5984 300.6485 -189648.3991 -154886.1957 299.9760 -232.0713 -195.7997 562392.6103 -1.5413 -1.5925 PRESSURE: 6407000 30.9866 62.114 41.1577 62.1131 41.5725 -125.76 41.1582 -125.76 254.037 GPRESSURE: 6407000 75.7981 11.3518 17.1551 32.3064 56.1564 -96.1986 82.2407 -173.773 288.733 PRESSAVG: 6407000 5.92222 -17.0756 -2.40504 -17.0756 -24.0475 -23.9798 -2.405 -23.9798 17.0353 GPRESSAVG: 6407000 5.69595 -17.5161 -1.78724 -16.8588 -23.8944 -24.0122 -2.50337 -24.3664 17.0714 TIMING: 6407000 CPU: 16665.7, 0.00257694/step Wall: 16665.7, 0.00257694/step, 2.57193 hours remaining, 212.902344 MB of memory in use. ENERGY: 6407000 606.2775 1838.9772 1706.1486 85.9183 -212214.7058 18418.9799 0.0000 0.0000 34357.3725 -155201.0318 297.9650 -189558.4043 -155108.2913 299.8941 108.8653 140.2292 561762.5697 -0.3633 -0.3757 PRESSURE: 6408000 -209.495 156.339 94.6081 156.338 -289.167 33.4738 94.6072 33.4737 -169.172 GPRESSURE: 6408000 -179.012 118.498 112.312 91.9903 -206.259 58.4293 57.9087 39.353 -178.585 PRESSAVG: 6408000 -14.5041 -16.2303 18.6581 -16.2303 -21.5214 -35.9148 18.6581 -35.9147 21.3425 GPRESSAVG: 6408000 -14.3731 -16.4509 18.36 -16.2315 -21.9048 -35.665 18.3675 -36.1699 21.6295 TIMING: 6408000 CPU: 16668.2, 0.00257377/step Wall: 16668.2, 0.00257377/step, 2.56805 hours remaining, 212.902344 MB of memory in use. ENERGY: 6408000 620.8530 1805.7724 1699.8283 92.4953 -211803.7894 17833.3178 0.0000 0.0000 34364.8592 -155386.6633 298.0299 -189751.5225 -155288.4002 299.2167 -222.6111 -187.9520 561494.9532 -4.8943 -4.8828 LDB: ============= START OF LOAD BALANCING ============== 16672.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16672.3 LDB: =============== DONE WITH MIGRATION ================ 16672.3 LDB: ============= START OF LOAD BALANCING ============== 16672.5 LDB: Largest compute 5840 load 0.019403 is 16.3% of average load 0.119273 LDB: Average compute 0.001336 is 1.1% of average load 0.119273 LDB: TIME 16672.5 LOAD: AVG 0.119273 MAX 0.164703 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 16672.5 LOAD: AVG 0.119273 MAX 0.164703 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.59 MB LDB: TIME 16672.5 LOAD: AVG 0.119273 MAX 0.164703 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.59 MB LDB: ============== END OF LOAD BALANCING =============== 16672.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16672.5 PRESSURE: 6409000 -145.432 -77.2414 -35.3335 -77.2426 -50.0402 44.8237 -35.3337 44.825 192.293 GPRESSURE: 6409000 -155.775 -89.7521 38.3058 -104.87 49.6849 -18.8522 -75.1467 66.6215 204.354 PRESSAVG: 6409000 7.10461 0.313541 28.1352 0.313583 30.6412 -5.47412 28.1352 -5.47417 -42.6007 GPRESSAVG: 6409000 7.12497 0.564425 28.2533 0.3522 30.9871 -6.0942 28.263 -5.17028 -42.7198 TIMING: 6409000 CPU: 16670.8, 0.00258732/step Wall: 16670.8, 0.00258732/step, 2.58085 hours remaining, 210.894531 MB of memory in use. ENERGY: 6409000 606.3909 1806.8608 1725.3808 114.0428 -212359.6111 18345.5930 0.0000 0.0000 34184.6405 -155576.7023 296.4669 -189761.3428 -155479.5107 299.0770 -1.0596 32.7547 563641.6813 -1.6183 -1.5359 PRESSURE: 6410000 -271.757 42.0671 26.2844 42.0666 88.0051 -4.793 26.2853 -4.79245 -65.775 GPRESSURE: 6410000 -199.875 62.8408 53.2833 -16.3978 106.586 30.4088 22.5188 -32.2445 -54.6967 PRESSAVG: 6410000 -10.2554 -3.86854 -11.5257 -3.86852 -17.5099 1.70666 -11.5257 1.70662 25.473 GPRESSAVG: 6410000 -10.4735 -3.34957 -11.4586 -3.8014 -17.2619 2.21129 -11.7202 1.66595 25.5312 TIMING: 6410000 CPU: 16673.4, 0.00257367/step Wall: 16673.4, 0.00257367/step, 2.56652 hours remaining, 211.097656 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: 6410000 588.3564 1780.8566 1733.5385 93.7489 -212223.9964 18139.0124 0.0000 0.0000 34394.3633 -155494.1202 298.2858 -189888.4835 -155404.1716 298.7804 -83.1756 -49.3287 561996.0562 -0.7641 -0.7347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6410000 WRITING COORDINATES TO DCD FILE MD.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 -195.609 55.4029 95.9725 55.4037 -58.898 -182.301 95.972 -182.302 -272.029 GPRESSURE: 6411000 -129.284 102.187 45.6961 74.9329 -51.1373 -90.3612 126.684 -172.588 -256.053 PRESSAVG: 6411000 1.64909 -29.9565 -7.53341 -29.9565 -8.32243 -10.1031 -7.53344 -10.1031 -2.38684 GPRESSAVG: 6411000 1.83169 -30.2696 -7.81442 -29.9158 -8.21536 -10.5936 -7.2537 -9.97555 -2.6365 TIMING: 6411000 CPU: 16676, 0.00259586/step Wall: 16676, 0.00259586/step, 2.58792 hours remaining, 211.097656 MB of memory in use. ENERGY: 6411000 607.3567 1829.9305 1714.8611 93.7912 -212188.8489 18041.5660 0.0000 0.0000 34553.8248 -155347.5185 299.6687 -189901.3433 -155251.0335 299.2182 -175.5119 -145.4914 562336.3445 -3.0201 -3.0067 PRESSURE: 6412000 -44.4751 25.9279 -197.008 25.9284 -266.891 -64.7601 -197.008 -64.7595 -136.195 GPRESSURE: 6412000 16.9347 57.2875 -114.157 69.7385 -245.389 -122.61 -269.537 -15.3645 -113.738 PRESSAVG: 6412000 46.0788 9.00935 -7.09946 9.00938 -12.6548 51.0156 -7.09949 51.0156 -8.20082 GPRESSAVG: 6412000 46.208 8.57596 -7.12102 9.31914 -12.9374 51.1081 -7.34663 51.1393 -7.89394 TIMING: 6412000 CPU: 16678.6, 0.00258063/step Wall: 16678.6, 0.00258063/step, 2.57203 hours remaining, 211.097656 MB of memory in use. ENERGY: 6412000 580.8429 1783.3520 1702.8232 94.2658 -212012.5590 17831.8758 0.0000 0.0000 34529.0626 -155490.3367 299.4539 -190019.3993 -155399.6465 299.0505 -149.1870 -114.0639 560944.1940 8.4077 8.4589 LDB: ============= START OF LOAD BALANCING ============== 16682.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16682.6 LDB: =============== DONE WITH MIGRATION ================ 16682.6 LDB: ============= START OF LOAD BALANCING ============== 16682.9 LDB: Largest compute 5840 load 0.019822 is 16.6% of average load 0.119225 LDB: Average compute 0.001346 is 1.1% of average load 0.119225 LDB: TIME 16682.9 LOAD: AVG 0.119225 MAX 0.1668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.445 MB LDB: TIME 16682.9 LOAD: AVG 0.119225 MAX 0.1668 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.445 MB LDB: TIME 16682.9 LOAD: AVG 0.119225 MAX 0.1668 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.445 MB LDB: ============== END OF LOAD BALANCING =============== 16682.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16682.9 PRESSURE: 6413000 138.589 90.07 75.4746 90.0693 -250.464 135.34 75.4739 135.34 -24.0501 GPRESSURE: 6413000 203.482 65.7085 61.9095 175.76 -276.194 124.293 79.7193 167.14 35.5765 PRESSAVG: 6413000 43.468 -4.45457 4.07893 -4.45455 -26.6877 -12.2784 4.07893 -12.2784 -3.21308 GPRESSAVG: 6413000 43.304 -4.37515 4.37101 -4.35942 -26.1592 -12.173 3.94147 -12.9513 -3.55608 TIMING: 6413000 CPU: 16681.2, 0.00258614/step Wall: 16681.2, 0.00258614/step, 2.5768 hours remaining, 210.785156 MB of memory in use. ENERGY: 6413000 625.1817 1795.0975 1728.8860 112.8972 -212548.7769 18246.2043 0.0000 0.0000 34702.1870 -155338.3232 300.9554 -190040.5102 -155243.4473 299.5864 -45.3083 -12.3785 560885.0865 4.5224 4.5296 PRESSURE: 6414000 109.232 75.975 -54.2311 75.9769 114.126 -46.1819 -54.2305 -46.1806 63.4995 GPRESSURE: 6414000 135.727 30.1749 -22.6343 81.8165 123.72 -30.2737 0.678719 -88.2873 132.847 PRESSAVG: 6414000 -19.9473 -23.7068 -37.6148 -23.7067 3.22058 4.72371 -37.6149 4.7237 46.7962 GPRESSAVG: 6414000 -20.2103 -23.3127 -37.9096 -24.1844 3.04249 4.45421 -37.1029 5.11065 46.9037 TIMING: 6414000 CPU: 16683.7, 0.00257418/step Wall: 16683.7, 0.00257418/step, 2.56417 hours remaining, 210.984375 MB of memory in use. ENERGY: 6414000 643.0246 1752.6485 1726.2031 94.3723 -212364.7562 18328.2606 0.0000 0.0000 34640.8379 -155179.4092 300.4233 -189820.2471 -155083.9754 299.4764 95.6193 130.7645 560802.9110 10.0231 9.9120 PRESSURE: 6415000 -212.591 -8.26946 -2.00641 -8.26731 -114.651 -18.741 -2.00591 -18.7407 153.953 GPRESSURE: 6415000 -183.219 -24.3552 -66.3904 -20.2803 -48.118 -36.458 18.1729 -40.6733 168.109 PRESSAVG: 6415000 20.2717 -32.6289 -14.5289 -32.6289 -47.9062 -20.2861 -14.5289 -20.2861 7.41844 GPRESSAVG: 6415000 20.1557 -32.8371 -14.869 -32.4531 -47.6521 -20.3373 -14.8246 -20.6442 7.45602 TIMING: 6415000 CPU: 16686.3, 0.00257287/step Wall: 16686.3, 0.00257287/step, 2.56215 hours remaining, 210.984375 MB of memory in use. ENERGY: 6415000 583.0705 1794.8099 1723.7063 117.9058 -212041.7630 17959.6887 0.0000 0.0000 34529.8910 -155332.6907 299.4611 -189862.5817 -155237.7778 299.5721 -57.7631 -21.0761 561051.7311 -6.7387 -6.6801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6415000 WRITING COORDINATES TO DCD FILE MD.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 -214.452 -44.6577 104.699 -44.6579 -183.747 35.372 104.699 35.3738 -67.934 GPRESSURE: 6416000 -153.536 -17.9552 160.774 -52.8183 -159.762 12.6745 90.7531 -84.3032 -56.4998 PRESSAVG: 6416000 -26.3543 27.923 -5.06739 27.923 -15.8513 -15.8755 -5.0674 -15.8755 39.4083 GPRESSAVG: 6416000 -26.7189 27.8532 -4.84464 28.0836 -15.7171 -15.8071 -4.53474 -15.8309 39.3814 TIMING: 6416000 CPU: 16689.1, 0.00280361/step Wall: 16689.1, 0.00280361/step, 2.79115 hours remaining, 210.984375 MB of memory in use. ENERGY: 6416000 590.2768 1800.4959 1731.1708 99.9324 -211785.4178 17909.5954 0.0000 0.0000 34243.0843 -155410.8621 296.9738 -189653.9464 -155319.0237 299.2817 -155.3777 -123.2659 560745.9457 -0.9324 -1.0182 LDB: ============= START OF LOAD BALANCING ============== 16693.2 LDB: ============== END OF LOAD BALANCING =============== 16693.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16693.2 LDB: ============= START OF LOAD BALANCING ============== 16693.4 LDB: Largest compute 5840 load 0.019730 is 16.5% of average load 0.119371 LDB: Average compute 0.001345 is 1.1% of average load 0.119371 LDB: TIME 16693.4 LOAD: AVG 0.119371 MAX 0.166068 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 16693.4 LOAD: AVG 0.119371 MAX 0.166068 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 16693.4 LOAD: AVG 0.119371 MAX 0.166068 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 16693.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16693.4 PRESSURE: 6417000 -32.2773 97.3943 -35.8227 97.3953 108.714 39.6965 -35.8235 39.6934 -0.599816 GPRESSURE: 6417000 2.28318 23.1488 -55.6568 84.1507 132.741 35.1387 10.2044 64.0734 30.4253 PRESSAVG: 6417000 -31.6039 -6.68399 29.1643 -6.68399 29.29 -2.92605 29.1643 -2.92608 1.26552 GPRESSAVG: 6417000 -31.3238 -6.59784 28.8061 -6.67153 28.985 -2.70102 29.0527 -3.01636 1.34286 TIMING: 6417000 CPU: 16691.7, 0.00258286/step Wall: 16691.7, 0.00258286/step, 2.57066 hours remaining, 212.578125 MB of memory in use. ENERGY: 6417000 582.7200 1767.4019 1723.0137 107.5775 -211971.5298 18173.0692 0.0000 0.0000 34421.2862 -155196.4615 298.5192 -189617.7476 -155099.8098 298.7041 25.2789 55.1497 562222.8599 -0.3495 -0.3320 PRESSURE: 6418000 -154.728 62.5001 -37.1682 62.5008 16.9805 -79.6207 -37.1679 -79.6183 150.283 GPRESSURE: 6418000 -71.7522 36.4534 -40.5199 91.5502 20.9362 7.00715 2.81436 -44.424 163.173 PRESSAVG: 6418000 -22.5985 19.0457 2.70739 19.0457 6.39906 -10.134 2.70738 -10.134 0.709229 GPRESSAVG: 6418000 -22.5234 19.3823 2.81137 18.8231 6.55562 -9.98709 2.27943 -10.4224 0.606127 TIMING: 6418000 CPU: 16694.3, 0.00257145/step Wall: 16694.3, 0.00257145/step, 2.55859 hours remaining, 212.648438 MB of memory in use. ENERGY: 6418000 583.3682 1721.5207 1757.8028 104.9291 -211929.8542 18341.8781 0.0000 0.0000 34393.1275 -155027.2279 298.2750 -189420.3553 -154927.4954 299.7229 4.1784 37.4525 563054.9951 -5.1634 -5.1206 PRESSURE: 6419000 199.689 34.3719 23.5615 34.3723 28.207 -68.7865 23.5606 -68.7882 98.0266 GPRESSURE: 6419000 262.511 -69.3475 58.0815 80.4391 2.77386 -6.04256 -46.691 -163.408 152.481 PRESSAVG: 6419000 -10.2565 5.71703 3.78461 5.717 11.3271 -24.1237 3.78464 -24.1237 8.27176 GPRESSAVG: 6419000 -10.4396 5.18239 3.6169 5.85676 11.318 -24.1112 3.91284 -24.3745 8.36769 TIMING: 6419000 CPU: 16696.8, 0.00258031/step Wall: 16696.8, 0.00258031/step, 2.56669 hours remaining, 212.648438 MB of memory in use. ENERGY: 6419000 597.4465 1760.1686 1724.2556 99.5070 -212355.4022 18480.2749 0.0000 0.0000 34622.6687 -155071.0809 300.2657 -189693.7495 -154973.7718 300.1337 108.6409 139.2553 563200.4813 3.1141 3.0820 PRESSURE: 6420000 77.2976 -62.7105 99.3654 -62.7108 4.43359 -106.305 99.3665 -106.303 -272.767 GPRESSURE: 6420000 115.527 -92.2491 105.735 -45.7129 40.622 -40.1421 39.8997 -87.8003 -253.598 PRESSAVG: 6420000 -15.5117 -10.5635 21.0672 -10.5635 9.66821 -11.2067 21.0672 -11.2067 20.9306 GPRESSAVG: 6420000 -15.267 -10.8962 20.9958 -10.4003 9.65252 -11.6125 21.162 -10.396 20.7379 TIMING: 6420000 CPU: 16699.4, 0.00257761/step Wall: 16699.4, 0.00257761/step, 2.56329 hours remaining, 212.648438 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: 6420000 600.3550 1743.9248 1737.0599 97.5233 -212331.8971 18247.2871 0.0000 0.0000 34548.3584 -155357.3886 299.6213 -189905.7470 -155259.0677 299.1907 -63.6785 -32.4829 562372.6738 5.0290 5.0411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6420000 WRITING COORDINATES TO DCD FILE MD.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 ============== 16703.5 LDB: ============== END OF LOAD BALANCING =============== 16703.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16703.5 LDB: ============= START OF LOAD BALANCING ============== 16703.7 LDB: Largest compute 5840 load 0.019390 is 16.3% of average load 0.119140 LDB: Average compute 0.001342 is 1.1% of average load 0.119140 LDB: TIME 16703.7 LOAD: AVG 0.11914 MAX 0.168377 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.562 MB LDB: TIME 16703.7 LOAD: AVG 0.11914 MAX 0.168377 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.562 MB LDB: TIME 16703.7 LOAD: AVG 0.11914 MAX 0.168377 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.562 MB LDB: ============== END OF LOAD BALANCING =============== 16703.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16703.8 PRESSURE: 6421000 21.3112 201.628 21.584 201.628 117.415 152.809 21.5837 152.81 92.1436 GPRESSURE: 6421000 141.37 272.964 95.081 187.747 134.897 198.157 -22.0465 133.422 63.3643 PRESSAVG: 6421000 -25.7009 -23.278 36.1636 -23.278 14.0905 0.36465 36.1636 0.364649 4.37578 GPRESSAVG: 6421000 -25.7199 -23.0824 36.4826 -23.5094 14.1499 0.204072 35.656 -0.0275224 4.38073 TIMING: 6421000 CPU: 16702, 0.00261395/step Wall: 16702, 0.00261395/step, 2.5987 hours remaining, 210.074219 MB of memory in use. ENERGY: 6421000 561.3046 1766.4119 1726.5588 94.0935 -212420.3294 18377.3267 0.0000 0.0000 34552.5932 -155342.0409 299.6580 -189894.6341 -155247.4992 299.1191 76.9564 113.2105 564033.7187 -2.4116 -2.3964 PRESSURE: 6422000 42.147 -91.9841 -111.39 -91.9853 -9.27594 24.2223 -111.389 24.2224 -42.8828 GPRESSURE: 6422000 96.4884 -24.248 -135.677 -45.2211 -31.9524 36.3261 -79.7396 -6.37437 18.3641 PRESSAVG: 6422000 -5.11013 11.4216 5.64354 11.4215 1.55477 -1.60895 5.64356 -1.60889 0.839415 GPRESSAVG: 6422000 -5.22067 11.6881 5.43865 11.7534 1.42728 -1.69119 6.04706 -1.39778 0.947152 TIMING: 6422000 CPU: 16704.6, 0.00257538/step Wall: 16704.6, 0.00257538/step, 2.55964 hours remaining, 210.074219 MB of memory in use. ENERGY: 6422000 637.2803 1798.2965 1702.2129 116.2428 -212469.1727 18261.7312 0.0000 0.0000 34657.9377 -155295.4713 300.5716 -189953.4091 -155199.7278 299.8539 -3.3373 27.6334 560702.9276 -0.9053 -0.9487 PRESSURE: 6423000 -169.584 69.6883 -76.8313 69.6875 -95.6434 -4.08553 -76.8317 -4.08573 -314.738 GPRESSURE: 6423000 -140.251 35.7476 -87.8678 121.867 -46.9566 0.405625 -27.9016 99.7744 -300.911 PRESSAVG: 6423000 -12.6325 -14.5568 12.2281 -14.5568 29.2869 -28.3908 12.2281 -28.3908 -4.28848 GPRESSAVG: 6423000 -12.4038 -14.6048 12.1304 -14.7025 28.9633 -28.0804 12.7044 -28.5985 -4.35379 TIMING: 6423000 CPU: 16707.2, 0.00257111/step Wall: 16707.2, 0.00257111/step, 2.55468 hours remaining, 210.074219 MB of memory in use. ENERGY: 6423000 598.5715 1780.9672 1727.0306 107.2956 -212147.2206 18057.1144 0.0000 0.0000 34432.4777 -155443.7636 298.6163 -189876.2413 -155347.1654 299.1568 -193.3217 -162.7065 562777.5719 4.1220 4.0686 PRESSURE: 6424000 85.0663 71.984 -193.82 71.9832 -150.004 -73.6538 -193.821 -73.6531 -278 GPRESSURE: 6424000 80.0142 88.494 -114.612 79.8512 -89.9889 11.0196 -121.309 -123.068 -244.363 PRESSAVG: 6424000 27.7831 10.5074 4.68378 10.5074 14.053 17.3185 4.68379 17.3184 -33.6804 GPRESSAVG: 6424000 27.1639 10.711 4.25514 10.8563 14.443 17.5493 4.69968 17.2673 -33.781 TIMING: 6424000 CPU: 16709.8, 0.00257284/step Wall: 16709.8, 0.00257284/step, 2.55568 hours remaining, 210.074219 MB of memory in use. ENERGY: 6424000 639.5843 1817.0806 1743.0178 96.9302 -212445.6193 18113.7191 0.0000 0.0000 34370.6206 -155664.6667 298.0798 -190035.2873 -155577.2788 298.7358 -114.3126 -84.7794 562188.2088 2.7186 2.6086 LDB: ============= START OF LOAD BALANCING ============== 16713.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16713.8 LDB: =============== DONE WITH MIGRATION ================ 16713.8 LDB: ============= START OF LOAD BALANCING ============== 16714.1 LDB: Largest compute 5840 load 0.018958 is 15.9% of average load 0.119231 LDB: Average compute 0.001343 is 1.1% of average load 0.119231 LDB: TIME 16714.1 LOAD: AVG 0.119231 MAX 0.166654 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 16714.1 LOAD: AVG 0.119231 MAX 0.166654 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.277 MB LDB: TIME 16714.1 LOAD: AVG 0.119231 MAX 0.166654 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.277 MB LDB: ============== END OF LOAD BALANCING =============== 16714.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16714.1 PRESSURE: 6425000 -131.103 -109.891 -83.4661 -109.89 18.1182 90.8393 -83.4667 90.8398 73.5118 GPRESSURE: 6425000 -104.617 -101.944 -130.253 -151.269 115.229 -7.72228 -45.0985 99.7074 58.0056 PRESSAVG: 6425000 -28.7574 3.60281 3.17101 3.60282 34.1672 20.6489 3.17102 20.6489 7.54758 GPRESSAVG: 6425000 -28.4954 3.16471 3.5949 3.83159 34.1306 20.3706 2.57811 20.8904 7.30771 TIMING: 6425000 CPU: 16712.4, 0.00259406/step Wall: 16712.4, 0.00259406/step, 2.57605 hours remaining, 213.093750 MB of memory in use. ENERGY: 6425000 582.1486 1799.5583 1739.7488 97.3012 -212902.2842 18638.6500 0.0000 0.0000 34520.9682 -155523.9092 299.3837 -190044.8774 -155435.1447 298.3941 -13.1576 22.8723 563295.1054 4.3191 4.3143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6425000 WRITING COORDINATES TO DCD FILE MD.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 18.3679 39.4688 -131.028 39.4683 74.5136 127.025 -131.028 127.026 115.127 GPRESSURE: 6426000 24.9806 73.3953 -167.821 -72.5865 89.5257 92.1522 -128.233 161.18 185.357 PRESSAVG: 6426000 0.029427 -24.5279 -22.6825 -24.5278 7.56893 42.4374 -22.6825 42.4374 -5.46966 GPRESSAVG: 6426000 -0.108991 -24.6147 -22.9142 -24.4528 7.39613 42.2627 -22.7591 42.0364 -5.18925 TIMING: 6426000 CPU: 16714.9, 0.00259573/step Wall: 16714.9, 0.00259573/step, 2.57698 hours remaining, 213.093750 MB of memory in use. ENERGY: 6426000 573.8667 1823.0377 1729.7214 105.4859 -212403.3361 18359.9384 0.0000 0.0000 34838.2836 -154973.0023 302.1357 -189811.2860 -154882.8485 299.3093 69.3362 99.9546 563813.6560 0.7096 0.6993 PRESSURE: 6427000 -150.39 -155.384 106.811 -155.382 -215.485 163.035 106.812 163.036 -232.798 GPRESSURE: 6427000 -82.5216 -144.65 51.5265 -145.128 -252.849 131.897 65.5122 166.499 -156.872 PRESSAVG: 6427000 -1.45507 -29.1218 -3.70081 -29.1218 2.19183 19.6721 -3.70078 19.6721 -4.30182 GPRESSAVG: 6427000 -1.27533 -28.9768 -3.63254 -29.2252 2.10975 20.0812 -3.45914 19.9058 -4.42176 TIMING: 6427000 CPU: 16717.5, 0.00257052/step Wall: 16717.5, 0.00257052/step, 2.55124 hours remaining, 213.093750 MB of memory in use. ENERGY: 6427000 594.8747 1739.9912 1742.3535 102.4196 -211751.8525 17884.6324 0.0000 0.0000 34422.4444 -155265.1367 298.5293 -189687.5812 -155174.5624 299.9357 -199.5576 -164.0809 563482.6486 -1.1884 -1.1958 PRESSURE: 6428000 -156.84 -25.5836 73.2352 -25.5841 70.2954 -77.8888 73.2351 -77.8882 -20.9276 GPRESSURE: 6428000 -86.6526 -15.6876 71.5207 -38.6747 135.957 -6.21071 92.9948 -118.594 -47.6352 PRESSAVG: 6428000 29.8496 -16.7252 -34.2193 -16.7252 13.9812 -4.96634 -34.2193 -4.96635 -38.3373 GPRESSAVG: 6428000 29.6262 -16.2369 -34.4946 -16.9516 14.164 -4.95929 -34.1511 -4.90635 -38.3374 TIMING: 6428000 CPU: 16720.1, 0.00257267/step Wall: 16720.1, 0.00257267/step, 2.55266 hours remaining, 213.093750 MB of memory in use. ENERGY: 6428000 601.6007 1786.5863 1724.5423 93.8197 -212244.9247 18249.2789 0.0000 0.0000 34666.9465 -155122.1502 300.6497 -189789.0967 -155028.8598 299.4953 -35.8239 0.5563 563025.1909 1.8312 1.8176 LDB: ============= START OF LOAD BALANCING ============== 16724.1 LDB: ============== END OF LOAD BALANCING =============== 16724.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16724.1 LDB: ============= START OF LOAD BALANCING ============== 16724.4 LDB: Largest compute 5840 load 0.018713 is 15.7% of average load 0.119263 LDB: Average compute 0.001347 is 1.1% of average load 0.119263 LDB: TIME 16724.4 LOAD: AVG 0.119263 MAX 0.16298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.832 MB LDB: TIME 16724.4 LOAD: AVG 0.119263 MAX 0.16298 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.906 MB LDB: TIME 16724.4 LOAD: AVG 0.119263 MAX 0.16298 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16724.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16724.4 PRESSURE: 6429000 -336.115 50.1343 1.65305 50.1342 -34.8567 66.245 1.65263 66.2455 -384.955 GPRESSURE: 6429000 -353.614 87.9681 75.0617 33.2911 11.3009 97.1861 -91.5772 65.0589 -309.903 PRESSAVG: 6429000 3.61134 16.1012 5.75964 16.1012 10.1079 22.2116 5.75965 22.2115 2.93919 GPRESSAVG: 6429000 3.56722 15.6376 6.296 16.5883 9.84667 22.1471 5.23468 22.1794 2.91821 TIMING: 6429000 CPU: 16722.7, 0.00257828/step Wall: 16722.7, 0.00257828/step, 2.55751 hours remaining, 210.074219 MB of memory in use. ENERGY: 6429000 618.5199 1809.4667 1721.8770 102.8771 -211705.4871 17868.9854 0.0000 0.0000 34346.3196 -155237.4414 297.8691 -189583.7611 -155143.7403 299.7029 -251.9754 -217.4054 563527.6739 5.5528 5.4440 PRESSURE: 6430000 282.78 194.134 -76.8513 194.136 -68.3531 -89.7511 -76.8514 -89.7504 85.752 GPRESSURE: 6430000 343.446 140.297 -98.4121 198.094 -21.6405 -152.517 65.959 -89.7523 80.4039 PRESSAVG: 6430000 -5.79936 -5.80244 21.9791 -5.80246 13.1084 52.4763 21.9791 52.4763 -1.84664 GPRESSAVG: 6430000 -5.67079 -5.76326 21.5134 -5.86627 13.0287 52.6638 22.6273 52.2248 -1.62582 TIMING: 6430000 CPU: 16725.2, 0.00256633/step Wall: 16725.2, 0.00256633/step, 2.54494 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: 6430000 612.0191 1745.2917 1758.1179 103.0872 -212140.8507 18305.2647 0.0000 0.0000 34342.3118 -155274.7584 297.8343 -189617.0701 -155184.5549 299.9216 100.0595 134.0700 561977.6528 1.8208 1.9107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6430000 WRITING VELOCITIES TO RESTART FILE AT STEP 6430000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6430000 WRITING COORDINATES TO RESTART FILE AT STEP 6430000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6431000 -332.938 93.0252 -57.2308 93.0261 -14.6735 -106.267 -57.2307 -106.266 -68.5835 GPRESSURE: 6431000 -252.67 -11.6383 -35.1704 139.816 37.977 -89.76 -25.9565 -54.5756 -105.439 PRESSAVG: 6431000 -1.20076 -6.48645 -5.0532 -6.4865 -2.34649 -32.8927 -5.05324 -32.8927 2.70959 GPRESSAVG: 6431000 -1.10118 -6.33577 -5.45989 -6.28617 -2.20588 -32.8867 -5.43259 -33.1324 2.68374 TIMING: 6431000 CPU: 16727.9, 0.00264823/step Wall: 16727.9, 0.00264823/step, 2.62542 hours remaining, 210.074219 MB of memory in use. ENERGY: 6431000 635.1796 1810.9015 1760.3082 99.5839 -211780.0987 18031.6990 0.0000 0.0000 34466.4475 -154975.9790 298.9109 -189442.4265 -154883.2617 299.7155 -138.7318 -106.7107 563427.2707 -0.2792 -0.2078 PRESSURE: 6432000 -64.48 -77.3805 7.73346 -77.3799 -37.1995 117.419 7.7341 117.418 -184.682 GPRESSURE: 6432000 -17.5904 -121.753 13.6434 -50.2223 -14.9918 86.5802 -9.39327 180.092 -168.475 PRESSAVG: 6432000 23.6041 1.85141 -40.5939 1.85146 -35.3569 -7.15171 -40.5938 -7.15168 -0.887007 GPRESSAVG: 6432000 23.8797 1.49442 -40.5921 1.42589 -35.4505 -7.08669 -40.4889 -7.2499 -0.962587 TIMING: 6432000 CPU: 16730.5, 0.00256912/step Wall: 16730.5, 0.00256912/step, 2.54628 hours remaining, 210.074219 MB of memory in use. ENERGY: 6432000 627.1341 1756.8776 1747.4088 90.1969 -212365.7837 18212.6590 0.0000 0.0000 34396.7196 -155534.7877 298.3062 -189931.5073 -155441.6583 299.3085 -95.4538 -67.0190 561731.8568 -4.2133 -4.1778 LDB: ============= START OF LOAD BALANCING ============== 16734.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16734.5 LDB: =============== DONE WITH MIGRATION ================ 16734.5 LDB: ============= START OF LOAD BALANCING ============== 16734.8 LDB: Largest compute 5798 load 0.017427 is 14.6% of average load 0.119264 LDB: Average compute 0.001343 is 1.1% of average load 0.119264 LDB: TIME 16734.8 LOAD: AVG 0.119264 MAX 0.1664 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.098 MB LDB: TIME 16734.8 LOAD: AVG 0.119264 MAX 0.1664 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: TIME 16734.8 LOAD: AVG 0.119264 MAX 0.1664 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16734.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16734.8 PRESSURE: 6433000 -122.53 34.8162 30.7368 34.8149 -1.88904 -110.812 30.7376 -110.812 100.003 GPRESSURE: 6433000 -104.747 46.2112 34.805 -35.524 46.0788 -187.358 -4.07489 -25.3551 137.383 PRESSAVG: 6433000 4.12904 15.1268 -12.4102 15.1267 -18.5027 -17.5364 -12.4102 -17.5364 20.6935 GPRESSAVG: 6433000 3.85776 15.2603 -11.4355 15.2804 -18.4339 -17.659 -12.8086 -17.5263 21.0715 TIMING: 6433000 CPU: 16733, 0.00258255/step Wall: 16733, 0.00258255/step, 2.55887 hours remaining, 211.554688 MB of memory in use. ENERGY: 6433000 631.3856 1779.0174 1718.3658 99.8747 -212296.0937 18276.4138 0.0000 0.0000 34622.4717 -155168.5647 300.2640 -189791.0364 -155073.2756 299.5155 -8.1385 26.2384 561814.3383 2.1066 2.1651 PRESSURE: 6434000 105.883 -59.3401 67.8133 -59.3406 25.1516 -48.913 67.8151 -48.9124 275.347 GPRESSURE: 6434000 167.864 -88.9878 42.0066 0.861144 57.4592 -137.986 63.003 26.1229 285.704 PRESSAVG: 6434000 -34.7185 -17.9346 -27.5189 -17.9346 -18.0723 6.28039 -27.5188 6.28038 47.7947 GPRESSAVG: 6434000 -34.6707 -17.7352 -27.8697 -18.0226 -18.0425 6.51292 -27.1289 6.21976 47.6165 TIMING: 6434000 CPU: 16735.6, 0.00256656/step Wall: 16735.6, 0.00256656/step, 2.54232 hours remaining, 211.554688 MB of memory in use. ENERGY: 6434000 602.0147 1774.8643 1749.1906 99.7782 -212414.4185 18455.8716 0.0000 0.0000 34515.6594 -155217.0397 299.3377 -189732.6991 -155125.5100 299.7504 135.4605 170.3424 561108.0798 -1.6654 -1.6989 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6435000 WRITING COORDINATES TO RESTART FILE AT STEP 6435000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6435000 -58.5767 55.3127 -61.3859 55.3112 -321.938 -50.1059 -61.3855 -50.1069 -262.459 GPRESSURE: 6435000 -31.9446 44.6885 -50.7538 -6.33404 -279.812 -107.973 -85.5986 -34.238 -230.285 PRESSAVG: 6435000 3.1026 -6.92495 -39.4341 -6.92497 -5.98817 -29.4488 -39.434 -29.4489 -8.82372 GPRESSAVG: 6435000 3.10173 -7.14652 -39.352 -6.63998 -6.43616 -29.5675 -39.6386 -29.3711 -8.79981 TIMING: 6435000 CPU: 16738.2, 0.00259101/step Wall: 16738.2, 0.00259101/step, 2.56582 hours remaining, 211.554688 MB of memory in use. ENERGY: 6435000 622.1525 1826.9566 1747.7443 116.5460 -212171.4540 18225.6261 0.0000 0.0000 34199.7601 -155432.6684 296.5981 -189632.4285 -155341.0105 298.9123 -214.3246 -180.6803 563709.7434 -3.9031 -4.0447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6435000 WRITING VELOCITIES TO RESTART FILE AT STEP 6435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6436000 53.4454 -95.158 -105.237 -95.1575 15.5976 -63.7879 -105.237 -63.7874 -182.517 GPRESSURE: 6436000 79.8325 -55.403 -94.1053 -116.046 54.9722 -106.297 -115.016 -32.696 -151.145 PRESSAVG: 6436000 28.5083 -2.00508 0.64709 -2.00511 10.0437 26.4648 0.647108 26.4648 -27.7283 GPRESSAVG: 6436000 28.4241 -1.84311 0.780459 -2.00607 10.2756 26.5294 0.42794 26.3561 -27.9936 TIMING: 6436000 CPU: 16740.8, 0.00258562/step Wall: 16740.8, 0.00258562/step, 2.55977 hours remaining, 211.554688 MB of memory in use. ENERGY: 6436000 571.4858 1797.5275 1735.3099 105.3977 -212078.3731 18116.7439 0.0000 0.0000 34182.5527 -155569.3556 296.4488 -189751.9083 -155473.5048 299.1473 -37.8247 -5.4467 561536.8454 3.6079 3.5687 LDB: ============= START OF LOAD BALANCING ============== 16744.8 LDB: ============== END OF LOAD BALANCING =============== 16744.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16744.8 LDB: ============= START OF LOAD BALANCING ============== 16745.1 LDB: Largest compute 5798 load 0.017642 is 14.8% of average load 0.119209 LDB: Average compute 0.001345 is 1.1% of average load 0.119209 LDB: TIME 16745.1 LOAD: AVG 0.119209 MAX 0.166506 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.094 MB LDB: TIME 16745.1 LOAD: AVG 0.119209 MAX 0.166506 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.164 MB LDB: TIME 16745.1 LOAD: AVG 0.119209 MAX 0.166506 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.164 MB LDB: ============== END OF LOAD BALANCING =============== 16745.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16745.1 PRESSURE: 6437000 62.2132 -115.955 -5.52284 -115.955 200.624 197.581 -5.52264 197.58 172.654 GPRESSURE: 6437000 64.9908 -213.321 -19.9342 -53.4444 205.002 205.166 19.2118 177.163 264.296 PRESSAVG: 6437000 -15.3983 -13.1901 -20.422 -13.1901 16.5308 -19.1503 -20.422 -19.1503 -6.98533 GPRESSAVG: 6437000 -15.5155 -13.3788 -20.6095 -13.2073 16.5862 -19.1982 -20.3036 -18.9505 -6.73572 TIMING: 6437000 CPU: 16743.4, 0.00258245/step Wall: 16743.4, 0.00258245/step, 2.5559 hours remaining, 211.417969 MB of memory in use. ENERGY: 6437000 595.9876 1798.4408 1745.9612 108.8966 -212787.2657 18536.1104 0.0000 0.0000 34588.7357 -155413.1334 299.9715 -190001.8691 -155323.0665 299.2369 145.1639 178.0961 561091.8591 -1.9509 -1.8884 PRESSURE: 6438000 -290.317 33.8856 67.0634 33.8847 -9.11952 164.612 67.062 164.612 -173.144 GPRESSURE: 6438000 -311.584 49.7263 45.4748 116.086 25.3943 106.577 76.3017 120.308 -97.0191 PRESSAVG: 6438000 19.9214 18.2771 -10.0487 18.2772 -19.1447 -12.9035 -10.0487 -12.9035 9.01842 GPRESSAVG: 6438000 19.8042 18.4136 -10.1775 18.3478 -18.9921 -13.1434 -10.2201 -12.5038 9.00895 TIMING: 6438000 CPU: 16745.9, 0.00258078/step Wall: 16745.9, 0.00258078/step, 2.55354 hours remaining, 211.417969 MB of memory in use. ENERGY: 6438000 587.7221 1792.6335 1712.0988 95.6989 -212231.1487 18055.4577 0.0000 0.0000 34393.1810 -155594.3568 298.2755 -189987.5378 -155496.1622 298.5766 -157.5267 -127.7363 561604.1676 3.2651 3.2737 PRESSURE: 6439000 155.994 50.0416 112.64 50.0405 -68.1544 -109.127 112.639 -109.127 -64.8465 GPRESSURE: 6439000 151.452 -72.0527 61.3689 165.778 -11.1701 -130.662 136.207 -96.2721 -2.9709 PRESSAVG: 6439000 -17.2453 -17.9602 30.4401 -17.9601 6.69217 -12.4239 30.4401 -12.4239 14.7694 GPRESSAVG: 6439000 -16.8213 -17.9567 30.4626 -18.3485 6.61888 -12.5726 30.4842 -12.4982 14.4029 TIMING: 6439000 CPU: 16748.5, 0.00257543/step Wall: 16748.5, 0.00257543/step, 2.54753 hours remaining, 211.417969 MB of memory in use. ENERGY: 6439000 601.7635 1773.3982 1729.0105 103.9538 -212389.9092 18301.5927 0.0000 0.0000 34416.0452 -155464.1453 298.4738 -189880.1905 -155373.8471 298.9686 7.6644 45.7705 561301.2149 1.4054 1.4001 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 6440000 114.22 -37.9958 35.2497 -37.9964 28.2707 91.4143 35.2492 91.4155 -119.459 GPRESSURE: 6440000 174.894 -34.6008 20.1522 21.0007 76.422 130.385 200.542 166.492 -136.39 PRESSAVG: 6440000 14.2165 -27.924 3.58041 -27.924 -10.4936 -20.1332 3.58037 -20.1333 9.16305 GPRESSAVG: 6440000 14.3211 -28.1271 3.46813 -27.8162 -10.9765 -20.0744 4.01802 -20.2256 9.25691 TIMING: 6440000 CPU: 16751.1, 0.00259377/step Wall: 16751.1, 0.00259377/step, 2.56495 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: 6440000 603.9108 1783.8708 1740.0182 100.3577 -212341.8883 18299.4092 0.0000 0.0000 34444.5003 -155369.8215 298.7206 -189814.3217 -155275.7763 299.4341 7.6772 38.3086 562153.8266 4.2953 4.2005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6440000 LDB: ============= START OF LOAD BALANCING ============== 16755.2 LDB: ============== END OF LOAD BALANCING =============== 16755.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16755.2 LDB: ============= START OF LOAD BALANCING ============== 16755.4 LDB: Largest compute 5798 load 0.017892 is 15.0% of average load 0.119209 LDB: Average compute 0.001341 is 1.1% of average load 0.119209 LDB: TIME 16755.4 LOAD: AVG 0.119209 MAX 0.166433 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 16755.4 LOAD: AVG 0.119209 MAX 0.166433 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 16755.4 LOAD: AVG 0.119209 MAX 0.166433 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: ============== END OF LOAD BALANCING =============== 16755.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16755.4 PRESSURE: 6441000 138.007 115.052 58.5141 115.052 -200.408 30.4132 58.5135 30.4141 -373.095 GPRESSURE: 6441000 139.956 167.592 147.099 112.138 -138.495 76.0266 20.9665 -37.2396 -344.252 PRESSAVG: 6441000 16.1086 8.47415 2.83424 8.47414 -24.7285 31.1422 2.83422 31.1421 8.22721 GPRESSAVG: 6441000 16.0195 8.57721 3.09656 8.96905 -24.447 31.751 2.70488 30.5785 8.18002 TIMING: 6441000 CPU: 16753.7, 0.00258682/step Wall: 16753.7, 0.00258682/step, 2.55735 hours remaining, 211.554688 MB of memory in use. ENERGY: 6441000 583.0342 1794.6254 1713.6839 96.2127 -212221.0608 18248.7626 0.0000 0.0000 34482.2762 -155302.4658 299.0482 -189784.7420 -155209.3289 299.5217 -145.1653 -114.2635 563011.4123 -0.1309 -0.0825 PRESSURE: 6442000 74.0155 35.2105 -87.8332 35.2104 -87.9733 -84.1862 -87.8339 -84.1866 -275.556 GPRESSURE: 6442000 61.7532 58.4683 -45.1784 -9.40594 -65.7811 -90.893 -61.9301 -103.831 -195.216 PRESSAVG: 6442000 -21.0373 -4.58445 5.8762 -4.58444 5.56616 -15.5021 5.87623 -15.5021 15.7686 GPRESSAVG: 6442000 -21.2965 -4.88804 5.41673 -4.82499 5.90755 -15.6917 5.41061 -14.9823 15.8642 TIMING: 6442000 CPU: 16756.3, 0.0025725/step Wall: 16756.3, 0.0025725/step, 2.54249 hours remaining, 211.753906 MB of memory in use. ENERGY: 6442000 589.3762 1813.6038 1753.7577 97.6763 -212117.4943 18055.7456 0.0000 0.0000 34517.0688 -155290.2659 299.3499 -189807.3347 -155198.0830 298.9391 -96.5047 -66.4146 560912.5892 0.0991 0.1584 PRESSURE: 6443000 -199.272 98.142 -30.4441 98.1422 69.3697 0.777641 -30.444 0.778703 155.423 GPRESSURE: 6443000 -177.958 108.788 61.3074 71.5703 117.673 -42.6472 -14.4001 63.8023 188.969 PRESSAVG: 6443000 -2.67891 13.0382 13.1513 13.0382 6.77641 5.38047 13.1513 5.38048 -8.76546 GPRESSAVG: 6443000 -2.57196 12.8697 13.2149 13.1545 6.74218 5.39119 13.7247 4.95962 -8.73812 TIMING: 6443000 CPU: 16758.8, 0.00257506/step Wall: 16758.8, 0.00257506/step, 2.5443 hours remaining, 211.753906 MB of memory in use. ENERGY: 6443000 629.5241 1747.7772 1751.1264 87.8349 -212726.8691 18541.5061 0.0000 0.0000 34672.1134 -155296.9870 300.6945 -189969.1004 -155205.5222 299.6062 8.5069 42.8947 562214.2723 -1.5560 -1.5226 PRESSURE: 6444000 4.73117 28.9038 0.477782 28.9056 -345.915 106.549 0.476965 106.549 -375.99 GPRESSURE: 6444000 27.8263 100.178 28.316 62.248 -279.941 28.5005 42.9528 85.5694 -351.508 PRESSAVG: 6444000 3.40526 15.9303 17.5813 15.9303 6.79146 4.24743 17.5814 4.24742 -7.10191 GPRESSAVG: 6444000 3.63269 16.0057 17.2884 15.9193 6.46884 4.15447 17.1882 4.43187 -6.98752 TIMING: 6444000 CPU: 16761.4, 0.00258383/step Wall: 16761.4, 0.00258383/step, 2.55225 hours remaining, 211.753906 MB of memory in use. ENERGY: 6444000 561.9491 1759.7170 1726.9849 105.2273 -212103.8141 17933.4062 0.0000 0.0000 34463.1677 -155553.3620 298.8825 -190016.5296 -155458.0413 299.7793 -239.0579 -201.2077 562309.5223 1.0316 1.0380 LDB: ============= START OF LOAD BALANCING ============== 16765.5 LDB: ============== END OF LOAD BALANCING =============== 16765.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16765.5 LDB: ============= START OF LOAD BALANCING ============== 16765.7 LDB: Largest compute 5841 load 0.017038 is 14.3% of average load 0.119203 LDB: Average compute 0.001343 is 1.1% of average load 0.119203 LDB: TIME 16765.7 LOAD: AVG 0.119203 MAX 0.16692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.391 MB LDB: TIME 16765.7 LOAD: AVG 0.119203 MAX 0.16692 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.41 MB LDB: TIME 16765.7 LOAD: AVG 0.119203 MAX 0.16692 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16765.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16765.7 WRITING COORDINATES TO DCD FILE MD.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: 6445000 -155.331 97.0913 -20.31 97.0909 -246.678 -96.8313 -20.3087 -96.8327 19.5538 GPRESSURE: 6445000 -73.8558 57.9162 14.6089 94.5464 -223.396 -187.499 -45.6692 -132.11 21.8123 PRESSAVG: 6445000 16.8026 -26.9083 8.76347 -26.9083 16.0948 -44.9173 8.76346 -44.9174 -41.7856 GPRESSAVG: 6445000 16.8764 -27.1166 8.56519 -27.1899 16.452 -44.8404 8.54368 -44.8686 -42.0481 TIMING: 6445000 CPU: 16764.1, 0.00265001/step Wall: 16764.1, 0.00265001/step, 2.61688 hours remaining, 212.390625 MB of memory in use. ENERGY: 6445000 642.0090 1772.1015 1748.7907 104.5556 -212280.7991 18158.7573 0.0000 0.0000 34678.6060 -155175.9789 300.7509 -189854.5849 -155081.2298 299.4969 -127.4853 -91.8130 562219.2596 -2.9627 -2.9066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6445000 PRESSURE: 6446000 -69.8027 -167.236 -101.238 -167.234 -261.807 -52.8863 -101.237 -52.8865 106.345 GPRESSURE: 6446000 -37.5004 -222.361 -135.523 -219.987 -228.681 -63.3736 -73.6917 10.4393 123.302 PRESSAVG: 6446000 14.3842 21.6783 0.0614633 21.6783 -7.49854 3.20788 0.0615159 3.20795 -15.741 GPRESSAVG: 6446000 14.6444 21.8515 0.289348 21.8197 -7.80126 3.50386 0.0973782 3.16869 -15.6516 TIMING: 6446000 CPU: 16766.6, 0.00256814/step Wall: 16766.6, 0.00256814/step, 2.53532 hours remaining, 212.390625 MB of memory in use. ENERGY: 6446000 611.4083 1849.9110 1721.6334 98.5196 -212723.1519 18305.8224 0.0000 0.0000 34470.2419 -155665.6153 298.9438 -190135.8573 -155572.1273 299.4406 -75.0884 -47.6266 561088.2978 -2.9518 -2.9362 PRESSURE: 6447000 -185.633 -80.0594 15.7718 -80.0592 -192.379 -2.15065 15.7726 -2.1505 -41.892 GPRESSURE: 6447000 -141.004 -40.3199 -25.0422 -144.258 -197.185 -36.3321 60.6911 -64.2381 6.66957 PRESSAVG: 6447000 -37.1232 -16.3261 23.9115 -16.3261 -2.85348 -33.2517 23.9115 -33.2517 22.1785 GPRESSAVG: 6447000 -37.3198 -16.3542 23.4277 -16.433 -2.77279 -33.256 24.1091 -32.9981 22.2223 TIMING: 6447000 CPU: 16769.2, 0.00256873/step Wall: 16769.2, 0.00256873/step, 2.53519 hours remaining, 212.390625 MB of memory in use. ENERGY: 6447000 618.3962 1731.6796 1714.0656 111.7378 -212110.9880 18162.5322 0.0000 0.0000 33907.1861 -155865.3907 294.0607 -189772.5767 -155773.1223 298.0882 -139.9682 -110.5064 563995.7243 -5.9327 -5.9568 PRESSURE: 6448000 22.8541 -45.6964 57.4537 -45.6968 27.6493 157.714 57.4543 157.715 -118.842 GPRESSURE: 6448000 104.658 27.0498 116.194 -113.566 67.9826 131.069 31.6163 144.125 -142.152 PRESSAVG: 6448000 -27.9134 10.8316 17.7615 10.8315 -10.017 -12.7328 17.7615 -12.7328 38.4567 GPRESSAVG: 6448000 -28.0058 10.9297 17.8197 10.6417 -9.77597 -12.4788 17.4526 -13.2028 38.3137 TIMING: 6448000 CPU: 16771.8, 0.00257036/step Wall: 16771.8, 0.00257036/step, 2.53609 hours remaining, 212.390625 MB of memory in use. ENERGY: 6448000 600.0778 1776.5422 1704.8163 105.4214 -212710.2098 18441.5821 0.0000 0.0000 34439.1728 -155642.5972 298.6744 -190081.7700 -155553.8204 297.6831 -22.7796 10.1631 561936.4710 0.1754 0.1773 LDB: ============= START OF LOAD BALANCING ============== 16775.8 LDB: ============== END OF LOAD BALANCING =============== 16775.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16775.8 LDB: ============= START OF LOAD BALANCING ============== 16776.1 LDB: Largest compute 5841 load 0.017784 is 14.9% of average load 0.119232 LDB: Average compute 0.001340 is 1.1% of average load 0.119232 LDB: TIME 16776.1 LOAD: AVG 0.119232 MAX 0.164836 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.621 MB LDB: TIME 16776.1 LOAD: AVG 0.119232 MAX 0.164836 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.621 MB LDB: TIME 16776.1 LOAD: AVG 0.119232 MAX 0.164836 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.621 MB LDB: ============== END OF LOAD BALANCING =============== 16776.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16776.1 PRESSURE: 6449000 -187.392 -34.8918 106.783 -34.8929 77.9084 -112.814 106.784 -112.815 -157.105 GPRESSURE: 6449000 -165.436 3.54516 53.896 -80.8474 81.7944 2.83918 83.2452 -177.054 -80.5791 PRESSAVG: 6449000 -29.2219 8.47268 17.813 8.4727 55.1747 2.87301 17.813 2.87301 0.303241 GPRESSAVG: 6449000 -29.4458 8.6285 17.5175 8.29141 55.4515 2.79915 17.9374 3.07878 0.593692 TIMING: 6449000 CPU: 16774.4, 0.00257964/step Wall: 16774.4, 0.00257964/step, 2.54452 hours remaining, 211.554688 MB of memory in use. ENERGY: 6449000 605.8188 1781.1812 1731.4454 104.2983 -212384.9399 18184.0843 0.0000 0.0000 34263.1866 -155714.9252 297.1481 -189978.1118 -155616.6653 298.3205 -88.8632 -54.7403 560678.9472 8.7520 8.8665 PRESSURE: 6450000 -139.643 200.693 -161.798 200.694 72.1793 -69.6791 -161.797 -69.6771 15.3075 GPRESSURE: 6450000 -92.9242 246.05 -118.85 263.458 88.1398 -51.1668 -119.404 -72.7896 51.8549 PRESSAVG: 6450000 42.7216 -1.35008 0.237791 -1.35014 -2.30587 -10.6838 0.237791 -10.6838 -45.5592 GPRESSAVG: 6450000 42.8332 -1.44274 -0.134858 -1.01975 -2.4259 -10.6554 0.930838 -10.6835 -45.4754 TIMING: 6450000 CPU: 16776.9, 0.00257868/step Wall: 16776.9, 0.00257868/step, 2.54286 hours remaining, 211.757812 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: 6450000 590.7687 1792.0790 1732.2064 103.1256 -212475.1090 18250.2364 0.0000 0.0000 34481.9738 -155524.7190 299.0456 -190006.6928 -155434.1564 297.9454 -17.3853 15.6902 561746.6409 -1.7145 -1.6894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6450000 WRITING COORDINATES TO DCD FILE MD.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 -171.222 -57.6454 17.839 -57.646 10.6871 101.07 17.8385 101.07 -98.6869 GPRESSURE: 6451000 -143.454 16.5087 -26.8301 -6.39091 -8.57258 70.6466 -45.636 162.631 -36.4964 PRESSAVG: 6451000 25.9174 25.0388 -9.0149 25.0388 -36.7118 -20.374 -9.01487 -20.374 12.4488 GPRESSAVG: 6451000 25.6991 24.8862 -8.79644 25.1586 -36.6562 -20.3994 -9.59289 -20.2252 12.4354 TIMING: 6451000 CPU: 16779.6, 0.00261124/step Wall: 16779.6, 0.00261124/step, 2.57425 hours remaining, 211.757812 MB of memory in use. ENERGY: 6451000 587.8583 1757.8437 1724.2625 99.5295 -212123.4007 18128.2183 0.0000 0.0000 34347.5239 -155478.1644 297.8795 -189825.6884 -155386.4912 299.0515 -86.4073 -62.8409 563817.3953 0.5515 0.4928 PRESSURE: 6452000 -151.097 -56.0466 -220.874 -56.0464 -355.259 55.6895 -220.873 55.6892 70.573 GPRESSURE: 6452000 -108.303 21.8886 -324.192 -117.821 -343.257 98.3527 -216.109 23.1347 116.902 PRESSAVG: 6452000 4.8697 -14.9786 14.8639 -14.9785 30.8277 4.33739 14.864 4.33739 -26.3873 GPRESSAVG: 6452000 5.193 -15.1158 15.0185 -15.2838 30.8492 4.35785 14.748 3.96611 -26.8802 TIMING: 6452000 CPU: 16782.1, 0.00257377/step Wall: 16782.1, 0.00257377/step, 2.53659 hours remaining, 211.757812 MB of memory in use. ENERGY: 6452000 577.8195 1765.7354 1754.9492 100.9652 -212483.2417 18218.0126 0.0000 0.0000 34062.9883 -156002.7715 295.4119 -190065.7598 -155917.4938 298.0247 -145.2609 -111.5527 562781.5553 3.1033 3.0540 LDB: ============= START OF LOAD BALANCING ============== 16786.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16786.2 LDB: =============== DONE WITH MIGRATION ================ 16786.2 LDB: ============= START OF LOAD BALANCING ============== 16786.4 LDB: Largest compute 5841 load 0.018403 is 15.4% of average load 0.119225 LDB: Average compute 0.001344 is 1.1% of average load 0.119225 LDB: TIME 16786.4 LOAD: AVG 0.119225 MAX 0.164146 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.395 MB LDB: TIME 16786.4 LOAD: AVG 0.119225 MAX 0.164146 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: TIME 16786.4 LOAD: AVG 0.119225 MAX 0.164146 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16786.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16786.4 PRESSURE: 6453000 -130.427 21.8351 36.9828 21.8355 25.8187 -184.906 36.9833 -184.906 -331.997 GPRESSURE: 6453000 -55.935 134.206 -2.75612 -54.678 28.5656 -157.287 27.5678 -87.0092 -309.123 PRESSAVG: 6453000 50.7454 4.31903 -5.02957 4.31901 -25.6793 -42.2423 -5.02957 -42.2423 -33.3923 GPRESSAVG: 6453000 50.6262 4.65084 -5.17915 4.16567 -26.084 -42.183 -4.81339 -42.0321 -33.0634 TIMING: 6453000 CPU: 16784.7, 0.00259288/step Wall: 16784.7, 0.00259288/step, 2.55471 hours remaining, 212.128906 MB of memory in use. ENERGY: 6453000 574.3596 1740.7804 1734.4241 93.8843 -212515.3337 18047.5941 0.0000 0.0000 34481.2615 -155843.0298 299.0394 -190324.2913 -155738.6306 298.2678 -145.5350 -112.1640 562035.8267 -2.7754 -2.8404 PRESSURE: 6454000 -310.438 -138.627 -16.5378 -138.627 -24.5778 179.636 -16.5372 179.636 -83.8215 GPRESSURE: 6454000 -234.546 -131.815 -40.2989 -131.562 -22.6347 133.666 2.03114 174.335 -61.5748 PRESSAVG: 6454000 11.419 5.43417 8.53591 5.43418 -32.7557 -24.7814 8.53593 -24.7815 11.8485 GPRESSAVG: 6454000 11.3078 5.24668 8.80995 5.55638 -32.5602 -24.621 8.26791 -24.9025 11.9002 TIMING: 6454000 CPU: 16787.3, 0.00256904/step Wall: 16787.3, 0.00256904/step, 2.53051 hours remaining, 212.332031 MB of memory in use. ENERGY: 6454000 615.5916 1764.9460 1746.6063 113.8021 -211987.2575 18089.3257 0.0000 0.0000 34430.2326 -155226.7532 298.5968 -189656.9858 -155132.6132 298.6575 -139.6124 -106.2517 561526.8177 -3.1627 -3.1174 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6455000 WRITING COORDINATES TO RESTART FILE AT STEP 6455000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6455000 -11.7601 -19.221 9.76111 -19.2206 52.2758 -63.5362 9.76194 -63.5347 -134.223 GPRESSURE: 6455000 46.3747 -31.7219 -37.1107 35.4975 67.0686 -24.7891 39.3448 -198.639 -92.7009 PRESSAVG: 6455000 -0.991248 -26.7873 30.599 -26.7873 3.30633 5.4463 30.5991 5.44631 1.9497 GPRESSAVG: 6455000 -0.946986 -26.8661 30.7413 -26.7508 3.50299 5.50263 30.7917 5.31071 1.81742 TIMING: 6455000 CPU: 16789.9, 0.0025829/step Wall: 16789.9, 0.0025829/step, 2.54344 hours remaining, 212.332031 MB of memory in use. ENERGY: 6455000 598.1065 1736.0900 1726.3583 110.4743 -211981.6303 18094.0936 0.0000 0.0000 34545.0445 -155171.4631 299.5925 -189716.5076 -155075.1033 299.6234 -31.2357 6.9142 561656.4056 1.4216 1.4578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6455000 WRITING VELOCITIES TO RESTART FILE AT STEP 6455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6456000 -194.082 82.2105 -142.915 82.2115 -115.652 68.1726 -142.915 68.1733 -217.408 GPRESSURE: 6456000 -148.371 91.381 -146.44 0.522122 -70.5303 116.628 -112.632 80.052 -197.891 PRESSAVG: 6456000 1.49367 8.10371 19.815 8.10373 -5.83811 -16.9429 19.815 -16.9428 11.9962 GPRESSAVG: 6456000 1.56719 8.3005 19.8995 7.7819 -5.79144 -16.7842 19.556 -17.1256 11.9091 TIMING: 6456000 CPU: 16792.4, 0.00257348/step Wall: 16792.4, 0.00257348/step, 2.53345 hours remaining, 212.332031 MB of memory in use. ENERGY: 6456000 564.3201 1749.4374 1754.2571 101.6852 -212019.5897 18068.0419 0.0000 0.0000 34466.6345 -155315.2136 298.9125 -189781.8481 -155223.4277 299.9944 -175.7139 -138.9307 563845.9609 2.5506 2.5616 LDB: ============= START OF LOAD BALANCING ============== 16796.5 LDB: ============== END OF LOAD BALANCING =============== 16796.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16796.5 LDB: ============= START OF LOAD BALANCING ============== 16796.7 LDB: Largest compute 5841 load 0.017765 is 14.9% of average load 0.119294 LDB: Average compute 0.001353 is 1.1% of average load 0.119294 LDB: TIME 16796.7 LOAD: AVG 0.119294 MAX 0.163838 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 16796.7 LOAD: AVG 0.119294 MAX 0.163838 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.145 MB LDB: TIME 16796.7 LOAD: AVG 0.119294 MAX 0.163838 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16796.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16796.8 PRESSURE: 6457000 -58.8279 59.059 73.9486 59.0581 -92.4973 -13.7106 73.9489 -13.7116 -54.4022 GPRESSURE: 6457000 -5.1701 79.8292 -25.0325 52.476 -68.8745 7.13735 78.5494 -60.6135 -40.7215 PRESSAVG: 6457000 2.51136 -5.3406 -19.1564 -5.34062 -12.4746 -17.6448 -19.1564 -17.6448 40.1797 GPRESSAVG: 6457000 2.516 -5.76118 -19.6792 -5.21988 -12.7395 -18.0872 -18.1242 -17.0399 40.5634 TIMING: 6457000 CPU: 16795, 0.00258047/step Wall: 16795, 0.00258047/step, 2.53961 hours remaining, 209.875000 MB of memory in use. ENERGY: 6457000 602.4429 1783.4758 1736.9318 93.3495 -212697.8582 18259.6440 0.0000 0.0000 34575.2801 -155646.7340 299.8548 -190222.0141 -155549.0712 299.0604 -68.5758 -38.2554 561661.3684 10.0722 10.1133 PRESSURE: 6458000 42.963 -50.2944 -134.658 -50.2937 -137.161 12.75 -134.659 12.7491 -68.6267 GPRESSURE: 6458000 63.2382 -90.6147 -195.574 -2.49289 -130.205 -0.296823 -150.888 -6.9225 -10.4071 PRESSAVG: 6458000 1.50255 19.9825 -20.0485 19.9826 -2.37279 6.04423 -20.0484 6.0442 -9.77806 GPRESSAVG: 6458000 1.34531 20.4404 -19.7771 19.7114 -2.01879 6.3845 -20.5126 5.83016 -9.75853 TIMING: 6458000 CPU: 16797.6, 0.00257283/step Wall: 16797.6, 0.00257283/step, 2.53138 hours remaining, 209.875000 MB of memory in use. ENERGY: 6458000 603.7269 1793.1973 1744.5275 96.8800 -212874.8125 18432.0387 0.0000 0.0000 34500.4986 -155703.9435 299.2062 -190204.4421 -155611.2101 298.5591 -54.2750 -25.7913 561773.0366 -3.5494 -3.4773 PRESSURE: 6459000 -15.653 -26.8882 -250.851 -26.8884 -69.6736 -80.326 -250.85 -80.3245 -193.063 GPRESSURE: 6459000 75.4093 -72.8902 -275.922 33.1569 -49.9177 -166.132 -213.303 20.9116 -203.1 PRESSAVG: 6459000 -8.31347 -16.2169 -8.31689 -16.2169 -6.9795 6.98682 -8.31686 6.98688 20.2874 GPRESSAVG: 6459000 -8.09036 -16.1425 -7.94196 -15.7956 -7.37964 7.29717 -8.40591 6.81368 20.2444 TIMING: 6459000 CPU: 16800.2, 0.00256765/step Wall: 16800.2, 0.00256765/step, 2.52557 hours remaining, 209.875000 MB of memory in use. ENERGY: 6459000 597.0690 1769.8369 1734.1684 103.3787 -212448.7275 18086.0078 0.0000 0.0000 34287.5359 -155870.7309 297.3593 -190158.2668 -155782.0359 297.6207 -92.7967 -59.2027 560736.7282 1.6648 1.5915 PRESSURE: 6460000 -77.4184 -33.9895 53.5277 -33.9899 -147.6 -81.6773 53.5282 -81.6777 -185.651 GPRESSURE: 6460000 -88.1816 -60.1495 9.43971 -25.1346 -112.972 -90.3907 22.2035 -150.094 -108.344 PRESSAVG: 6460000 19.5009 20.2122 -18.3116 20.2122 -25.3887 3.59209 -18.3116 3.59203 -1.68583 GPRESSAVG: 6460000 19.1811 20.0874 -18.3326 19.9015 -25.2089 3.26176 -17.9452 3.77879 -1.51603 TIMING: 6460000 CPU: 16802.7, 0.00256042/step Wall: 16802.7, 0.00256042/step, 2.51774 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: 6460000 635.7312 1791.2987 1735.6005 92.3030 -212568.1783 18178.4101 0.0000 0.0000 34413.1039 -155721.7309 298.4483 -190134.8348 -155627.0871 298.4021 -136.8897 -103.1660 561801.3830 -2.5245 -2.5146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6460000 WRITING COORDINATES TO DCD FILE MD.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 ============== 16806.8 LDB: ============== END OF LOAD BALANCING =============== 16806.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16806.8 LDB: ============= START OF LOAD BALANCING ============== 16807.1 LDB: Largest compute 5841 load 0.017804 is 14.9% of average load 0.119219 LDB: Average compute 0.001354 is 1.1% of average load 0.119219 LDB: TIME 16807.1 LOAD: AVG 0.119219 MAX 0.167375 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.422 MB LDB: TIME 16807.1 LOAD: AVG 0.119219 MAX 0.167375 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: TIME 16807.1 LOAD: AVG 0.119219 MAX 0.167375 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: ============== END OF LOAD BALANCING =============== 16807.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16807.1 PRESSURE: 6461000 80.1686 -55.2782 42.8481 -55.2776 -114.771 100.518 42.8486 100.518 -14.1381 GPRESSURE: 6461000 79.0257 -38.4219 -37.4673 -67.8598 -112.189 163.747 101.241 37.4419 83.7219 PRESSAVG: 6461000 50.5395 -0.476852 0.945454 -0.476884 -7.36431 -9.05892 0.945497 -9.05893 -35.2983 GPRESSAVG: 6461000 50.3658 -0.677927 0.62931 -0.0652181 -7.57563 -9.03023 0.937857 -8.98777 -35.1431 TIMING: 6461000 CPU: 16805.4, 0.0026475/step Wall: 16805.4, 0.0026475/step, 2.60264 hours remaining, 210.785156 MB of memory in use. ENERGY: 6461000 614.2500 1727.5590 1758.8054 98.7608 -212442.3235 18408.1918 0.0000 0.0000 34371.1821 -155463.5744 298.0847 -189834.7565 -155367.7582 298.8369 -16.2467 16.8529 561530.5052 2.6256 2.5490 PRESSURE: 6462000 87.6682 -3.08991 -97.8542 -3.08852 -117.315 -175.26 -97.8532 -175.261 -4.97757 GPRESSURE: 6462000 142.511 -20.3181 -85.5441 39.2825 -130.212 -215.242 -135.402 -175.221 60.1322 PRESSAVG: 6462000 14.9647 26.7356 27.4413 26.7356 4.97014 -3.43173 27.4413 -3.43172 -29.2327 GPRESSAVG: 6462000 14.8821 27.161 27.4488 26.0651 5.18406 -3.37358 27.0991 -3.26648 -29.5041 TIMING: 6462000 CPU: 16807.9, 0.00256459/step Wall: 16807.9, 0.00256459/step, 2.52042 hours remaining, 210.785156 MB of memory in use. ENERGY: 6462000 609.1915 1781.9379 1727.7999 99.9094 -212248.2790 18184.6385 0.0000 0.0000 34646.8162 -155197.9857 300.4752 -189844.8019 -155111.5974 299.0226 -11.5415 24.1438 561693.9709 -3.0993 -3.1460 PRESSURE: 6463000 75.632 66.6215 -110.619 66.6215 -22.0335 -52.4224 -110.619 -52.422 -451.333 GPRESSURE: 6463000 94.0377 -6.10161 -153.387 63.1249 -45.6956 -1.5156 -158.612 -47.3933 -339.397 PRESSAVG: 6463000 26.8019 -6.5859 -13.2828 -6.58596 -26.1969 -20.775 -13.2828 -20.775 17.3667 GPRESSAVG: 6463000 26.8224 -6.8498 -12.8582 -6.62272 -26.3979 -20.9718 -13.2345 -20.8226 17.383 TIMING: 6463000 CPU: 16810.5, 0.00256275/step Wall: 16810.5, 0.00256275/step, 2.5179 hours remaining, 210.785156 MB of memory in use. ENERGY: 6463000 609.2417 1779.5679 1723.8362 107.1666 -212240.4291 18110.1338 0.0000 0.0000 34469.4980 -155440.9849 298.9374 -189910.4829 -155344.2123 298.7897 -132.5782 -97.0183 561093.9553 5.9906 5.9358 PRESSURE: 6464000 114.834 -39.2291 -62.7159 -39.2284 127.868 60.1783 -62.716 60.1786 195.828 GPRESSURE: 6464000 145.867 -125.12 -57.8869 -6.6784 125.971 19.0506 -78.1774 131.215 266.876 PRESSAVG: 6464000 18.6477 -18.4397 -12.0061 -18.4397 -5.99254 6.86498 -12.0061 6.86499 -7.0338 GPRESSAVG: 6464000 18.4865 -18.5371 -12.1111 -18.3341 -6.06223 7.04803 -11.8929 6.63804 -7.01824 TIMING: 6464000 CPU: 16813.1, 0.00257146/step Wall: 16813.1, 0.00257146/step, 2.52575 hours remaining, 210.785156 MB of memory in use. ENERGY: 6464000 601.7886 1749.2315 1747.5572 84.2352 -212707.6838 18598.7135 0.0000 0.0000 34643.0873 -155283.0705 300.4428 -189926.1578 -155190.2068 298.7118 146.1766 179.5715 563542.7990 1.8738 1.8020 LDB: ============= START OF LOAD BALANCING ============== 16817.1 LDB: ============== END OF LOAD BALANCING =============== 16817.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16817.1 LDB: ============= START OF LOAD BALANCING ============== 16817.4 LDB: Largest compute 5841 load 0.017923 is 15.0% of average load 0.119296 LDB: Average compute 0.001344 is 1.1% of average load 0.119296 LDB: TIME 16817.4 LOAD: AVG 0.119296 MAX 0.169502 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 16817.4 LOAD: AVG 0.119296 MAX 0.169502 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 16817.4 LOAD: AVG 0.119296 MAX 0.169502 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16817.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16817.4 PRESSURE: 6465000 -25.5751 -25.1223 -142.532 -25.1234 -81.2079 19.1101 -142.532 19.1112 -254.622 GPRESSURE: 6465000 -8.59235 62.7603 -132.138 -32.4911 -75.9162 -31.3353 -106.191 74.1881 -186.748 PRESSAVG: 6465000 -22.5938 -5.60575 -4.62582 -5.60578 36.1824 -1.12657 -4.6258 -1.12654 -9.59841 GPRESSAVG: 6465000 -22.5434 -5.55215 -4.61824 -5.33922 36.1825 -1.20435 -4.74224 -1.11927 -9.68585 TIMING: 6465000 CPU: 16815.7, 0.00259001/step Wall: 16815.7, 0.00259001/step, 2.54325 hours remaining, 212.394531 MB of memory in use. ENERGY: 6465000 578.4703 1721.9675 1727.1229 112.8841 -212464.1676 18168.6346 0.0000 0.0000 34611.8968 -155543.1914 300.1723 -190155.0882 -155444.6359 298.9984 -120.4683 -90.4189 561198.3912 1.3301 1.3178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6465000 WRITING COORDINATES TO DCD FILE MD.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 -167.199 -169.796 -32.0099 -169.796 259.691 -18.1574 -32.0098 -18.1586 -38.9498 GPRESSURE: 6466000 -120.158 -106.03 -78.1571 -166.733 298.033 -57.0654 -19.0821 -61.5585 -23.0485 PRESSAVG: 6466000 10.501 -50.0066 -2.19711 -50.0066 18.5287 13.8334 -2.19712 13.8334 0.621221 GPRESSAVG: 6466000 10.5237 -50.3057 -2.3685 -49.8888 18.354 13.6045 -2.25005 14.2529 1.01946 TIMING: 6466000 CPU: 16818.3, 0.00259771/step Wall: 16818.3, 0.00259771/step, 2.55009 hours remaining, 212.394531 MB of memory in use. ENERGY: 6466000 615.6015 1761.2767 1720.0321 102.0641 -212575.4080 18497.3046 0.0000 0.0000 34753.2364 -155125.8926 301.3981 -189879.1290 -155033.9527 299.5471 17.8472 51.6089 564075.7943 9.8836 9.9657 PRESSURE: 6467000 -222.943 97.2006 7.64342 97.1994 179.308 -36.5223 7.64244 -36.5229 -240.29 GPRESSURE: 6467000 -150.218 27.1496 46.3272 170.428 151.534 -42.5492 -26.1521 20.0514 -179.253 PRESSAVG: 6467000 -15.7348 16.1972 -6.25244 16.1972 0.0589819 10.6245 -6.25246 10.6246 -5.3906 GPRESSAVG: 6467000 -15.6343 16.2311 -6.36867 16.3989 0.0974497 10.6583 -6.46239 10.3412 -5.44454 TIMING: 6467000 CPU: 16820.8, 0.00256334/step Wall: 16820.8, 0.00256334/step, 2.51563 hours remaining, 212.394531 MB of memory in use. ENERGY: 6467000 621.5799 1808.4806 1718.9312 92.5815 -212028.8009 18104.2146 0.0000 0.0000 34345.7939 -155337.2193 297.8645 -189683.0131 -155244.4152 299.9284 -94.6417 -59.3123 561648.5016 -7.0221 -6.9938 PRESSURE: 6468000 -223.323 0.793431 3.2981 0.792921 -79.0038 -23.1613 3.29759 -23.1611 -73.3078 GPRESSURE: 6468000 -137.881 6.77816 77.5316 -15.0014 -65.2785 -91.6424 26.9843 -58.8039 -69.0634 PRESSAVG: 6468000 -29.2796 0.821978 -48.037 0.822019 31.783 -7.13477 -48.037 -7.13479 -10.1824 GPRESSAVG: 6468000 -29.3064 1.12579 -47.9321 0.103318 31.8183 -7.45974 -48.0939 -6.79251 -10.3226 TIMING: 6468000 CPU: 16823.4, 0.00256721/step Wall: 16823.4, 0.00256721/step, 2.51872 hours remaining, 212.394531 MB of memory in use. ENERGY: 6468000 596.3948 1759.8867 1726.5246 99.8608 -211784.2468 17932.9556 0.0000 0.0000 34270.9366 -155397.6877 297.2153 -189668.6243 -155305.1128 299.7296 -125.2116 -90.7411 562173.9033 -2.5597 -2.6035 LDB: ============= START OF LOAD BALANCING ============== 16827.4 LDB: ============== END OF LOAD BALANCING =============== 16827.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16827.4 LDB: ============= START OF LOAD BALANCING ============== 16827.7 LDB: Largest compute 5842 load 0.018156 is 15.2% of average load 0.119247 LDB: Average compute 0.001354 is 1.1% of average load 0.119247 LDB: TIME 16827.7 LOAD: AVG 0.119247 MAX 0.165847 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.906 MB LDB: TIME 16827.7 LOAD: AVG 0.119247 MAX 0.165847 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.977 MB LDB: TIME 16827.7 LOAD: AVG 0.119247 MAX 0.165847 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.977 MB LDB: ============== END OF LOAD BALANCING =============== 16827.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16827.7 PRESSURE: 6469000 -118.227 -79.9679 -193.178 -79.9663 -416.723 57.4632 -193.177 57.4627 -123.992 GPRESSURE: 6469000 -143.855 -136.027 -205.674 -73.8556 -314.644 27.1978 -199.477 12.3674 -102.841 PRESSAVG: 6469000 18.6061 -4.70673 -7.84443 -4.70674 -17.4419 6.93862 -7.84442 6.9386 25.6492 GPRESSAVG: 6469000 18.442 -4.95934 -7.55227 -4.42702 -17.267 7.26317 -7.52923 6.71466 25.9419 TIMING: 6469000 CPU: 16826, 0.00258016/step Wall: 16826, 0.00258016/step, 2.5307 hours remaining, 213.468750 MB of memory in use. ENERGY: 6469000 643.3111 1777.5038 1720.7250 96.3417 -212012.1336 18006.4923 0.0000 0.0000 34313.9343 -155453.8253 297.5882 -189767.7597 -155360.7511 299.1010 -219.6471 -187.1135 563140.3919 8.9378 9.0390 PRESSURE: 6470000 -283.881 -40.1878 -20.6381 -40.1882 -45.9995 -101.057 -20.6385 -101.057 -39.7069 GPRESSURE: 6470000 -183.266 -92.6508 -141.72 -67.0692 -6.64201 -66.627 66.1373 -124.371 -70.1104 PRESSAVG: 6470000 14.1385 -19.8706 -13.3803 -19.8705 8.00404 17.6397 -13.3803 17.6396 -12.9754 GPRESSAVG: 6470000 14.1704 -19.6888 -13.7554 -20.0532 7.88228 17.9939 -13.2816 17.7833 -12.9804 TIMING: 6470000 CPU: 16828.5, 0.00256723/step Wall: 16828.5, 0.00256723/step, 2.51731 hours remaining, 213.468750 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: 6470000 625.7405 1717.5993 1729.8324 109.1461 -212363.9179 18191.9170 0.0000 0.0000 34495.9017 -155493.7809 299.1663 -189989.6825 -155402.7022 298.5241 -123.1957 -86.6728 561903.7201 3.0557 3.0241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6470000 WRITING COORDINATES TO DCD FILE MD.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 -106.394 -100.763 88.2867 -100.762 -159.837 16.262 88.2875 16.263 19.6241 GPRESSURE: 6471000 -52.9565 -93.0309 111.767 -134.639 -111.282 15.0524 98.0206 7.40471 18.6701 PRESSAVG: 6471000 -6.95006 -21.9661 26.2599 -21.9662 10.7732 -25.4608 26.26 -25.4608 -5.03524 GPRESSAVG: 6471000 -6.9558 -21.9818 26.6549 -21.9031 10.8541 -25.711 25.9298 -25.3714 -5.00196 TIMING: 6471000 CPU: 16831.1, 0.00258823/step Wall: 16831.1, 0.00258823/step, 2.53719 hours remaining, 213.468750 MB of memory in use. ENERGY: 6471000 576.4828 1812.4074 1748.2052 110.2200 -212050.7535 17969.2697 0.0000 0.0000 34788.8856 -155045.2828 301.7073 -189834.1684 -154950.4907 299.4748 -82.2020 -48.5228 561358.3940 -0.4040 -0.3679 PRESSURE: 6472000 6.61882 99.6171 -189.335 99.6172 -256.147 -199.879 -189.337 -199.878 -112.889 GPRESSURE: 6472000 34.821 45.986 -219.001 73.5496 -251.625 -157.414 -278.594 -224.653 -62.8083 PRESSAVG: 6472000 -8.29682 -9.56462 6.5546 -9.56463 14.9821 17.9556 6.5546 17.9556 -17.2705 GPRESSAVG: 6472000 -8.14332 -9.64394 6.74834 -9.90933 14.9987 18.2995 6.09969 17.8771 -17.2765 TIMING: 6472000 CPU: 16833.7, 0.0025632/step Wall: 16833.7, 0.0025632/step, 2.51194 hours remaining, 213.468750 MB of memory in use. ENERGY: 6472000 599.9814 1811.9090 1721.4216 88.6458 -211951.4783 18119.7163 0.0000 0.0000 34646.7235 -154963.0807 300.4744 -189609.8042 -154868.4769 300.0528 -120.8056 -93.2042 561699.3866 -3.5284 -3.4737 LDB: ============= START OF LOAD BALANCING ============== 16837.7 LDB: ============== END OF LOAD BALANCING =============== 16837.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16837.7 LDB: ============= START OF LOAD BALANCING ============== 16838 LDB: Largest compute 5841 load 0.019103 is 16.0% of average load 0.119246 LDB: Average compute 0.001349 is 1.1% of average load 0.119246 LDB: TIME 16838 LOAD: AVG 0.119246 MAX 0.167817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 16838 LOAD: AVG 0.119246 MAX 0.167817 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: TIME 16838 LOAD: AVG 0.119246 MAX 0.167817 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.512 MB LDB: ============== END OF LOAD BALANCING =============== 16838 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16838 PRESSURE: 6473000 -78.5737 -62.6932 -11.013 -62.6923 -8.53354 59.3402 -11.0123 59.3409 -121.269 GPRESSURE: 6473000 -45.0837 -71.3097 -66.1596 -127.447 25.0167 16.2699 91.7601 80.3182 -96.9385 PRESSAVG: 6473000 -1.86061 30.7644 -19.6339 30.7644 15.3881 -2.69782 -19.6339 -2.6978 -0.161458 GPRESSAVG: 6473000 -1.85134 31.0022 -19.8579 31.066 15.399 -3.04718 -18.8734 -2.09514 -0.502285 TIMING: 6473000 CPU: 16836.3, 0.00258496/step Wall: 16836.3, 0.00258496/step, 2.53254 hours remaining, 211.281250 MB of memory in use. ENERGY: 6473000 656.4610 1790.4318 1736.6135 113.1454 -212478.8268 18303.9013 0.0000 0.0000 34597.7067 -155280.5672 300.0493 -189878.2738 -155186.9076 300.2815 -69.4587 -39.0018 561542.8751 4.4553 4.3485 PRESSURE: 6474000 183.78 115.074 -60.2004 115.074 53.8558 -4.37799 -60.2012 -4.37875 20.4214 GPRESSURE: 6474000 194.197 129.338 -59.8628 72.7095 100.135 10.1921 -102.388 16.522 59.8817 PRESSAVG: 6474000 -27.9456 16.0106 6.51269 16.0105 -1.96436 -7.88965 6.5127 -7.88973 26.5972 GPRESSAVG: 6474000 -27.9372 15.8891 6.62018 16.1291 -2.04254 -7.44882 6.20586 -8.2323 26.6279 TIMING: 6474000 CPU: 16838.8, 0.00257153/step Wall: 16838.8, 0.00257153/step, 2.51867 hours remaining, 211.281250 MB of memory in use. ENERGY: 6474000 632.6171 1827.7913 1734.2497 113.9143 -212720.9813 18483.8815 0.0000 0.0000 34566.7741 -155361.7534 299.7810 -189928.5275 -155280.0586 299.3841 86.0191 118.0712 561318.3217 -1.1042 -1.1173 PRESSURE: 6475000 -28.2419 48.2771 -59.3179 48.2779 65.5986 61.2786 -59.3175 61.279 -7.5399 GPRESSURE: 6475000 13.0286 -2.20662 -84.9663 50.3747 53.7323 29.015 -31.2403 48.4251 68.1412 PRESSAVG: 6475000 2.68816 5.17919 27.5704 5.17919 -2.43426 -4.3898 27.5704 -4.3897 17.5743 GPRESSAVG: 6475000 3.05097 4.80461 27.9374 5.40561 -2.83403 -4.73804 27.5628 -4.31293 17.627 TIMING: 6475000 CPU: 16841.4, 0.00257238/step Wall: 16841.4, 0.00257238/step, 2.51879 hours remaining, 211.281250 MB of memory in use. ENERGY: 6475000 605.4865 1777.2558 1754.2853 112.3788 -212366.5728 18279.6263 0.0000 0.0000 34512.1885 -155325.3515 299.3076 -189837.5400 -155233.4486 298.9761 9.9389 44.9674 562294.9912 5.9427 5.9480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6475000 WRITING VELOCITIES TO RESTART FILE AT STEP 6475000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6475000 WRITING COORDINATES TO RESTART FILE AT STEP 6475000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6476000 -169.415 58.5736 31.3625 58.5725 -83.2987 -51.9751 31.3614 -51.9747 -17.7895 GPRESSURE: 6476000 -164.165 85.3252 11.1389 -42.165 -28.2879 -10.3194 19.3176 -90.5023 24.7196 PRESSAVG: 6476000 11.9478 21.3934 -17.825 21.3933 -12.6751 14.7688 -17.825 14.7688 -4.7736 GPRESSAVG: 6476000 11.5474 21.5878 -17.8987 21.2394 -12.1526 14.7059 -17.6908 15.1625 -4.8032 TIMING: 6476000 CPU: 16844.3, 0.00290283/step Wall: 16844.3, 0.00290283/step, 2.84155 hours remaining, 211.281250 MB of memory in use. ENERGY: 6476000 586.8610 1766.5407 1745.9739 105.9445 -212150.4063 18021.1080 0.0000 0.0000 34476.6820 -155447.2964 298.9997 -189923.9784 -155358.9365 299.0623 -90.1676 -55.9111 561812.4802 -1.8336 -1.8028 LDB: ============= START OF LOAD BALANCING ============== 16848.4 LDB: ============== END OF LOAD BALANCING =============== 16848.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16848.4 LDB: ============= START OF LOAD BALANCING ============== 16848.6 LDB: Largest compute 5840 load 0.020653 is 17.3% of average load 0.119234 LDB: Average compute 0.001353 is 1.1% of average load 0.119234 LDB: TIME 16848.6 LOAD: AVG 0.119234 MAX 0.171329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.422 MB LDB: TIME 16848.6 LOAD: AVG 0.119234 MAX 0.171329 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: TIME 16848.6 LOAD: AVG 0.119234 MAX 0.171329 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16848.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16848.6 PRESSURE: 6477000 18.535 15.0877 79.9042 15.0875 62.2041 158.322 79.9035 158.322 -12.2993 GPRESSURE: 6477000 49.541 -34.447 64.6197 -71.1959 95.0559 175.864 5.20572 117.69 23.6007 PRESSAVG: 6477000 -30.1682 8.89543 -12.1877 8.89544 -14.5631 -2.84267 -12.1877 -2.84268 41.7238 GPRESSAVG: 6477000 -30.0514 8.73418 -12.2657 8.98655 -14.7148 -2.60219 -12.1316 -2.98305 41.6694 TIMING: 6477000 CPU: 16846.9, 0.00258891/step Wall: 16846.9, 0.00258891/step, 2.53354 hours remaining, 213.609375 MB of memory in use. ENERGY: 6477000 581.3907 1796.9992 1724.8384 103.0495 -211933.2778 18069.6521 0.0000 0.0000 34589.8616 -155067.4862 299.9812 -189657.3479 -154973.8614 299.2131 22.8133 56.0659 561579.3884 -1.0025 -1.0323 PRESSURE: 6478000 -196.193 -17.4093 -60.7752 -17.4099 -265.509 31.3819 -60.775 31.381 -268.296 GPRESSURE: 6478000 -255.519 -34.6586 -145.315 -103.182 -225.931 73.3666 -5.04352 -31.6981 -148.683 PRESSAVG: 6478000 -3.12069 -9.58371 14.3866 -9.58371 1.46011 -7.82522 14.3866 -7.8251 7.93712 GPRESSAVG: 6478000 -3.28766 -9.21842 14.1012 -9.91547 1.69779 -7.64001 14.6975 -8.07787 7.73913 TIMING: 6478000 CPU: 16849.5, 0.00257211/step Wall: 16849.5, 0.00257211/step, 2.51638 hours remaining, 213.679688 MB of memory in use. ENERGY: 6478000 620.3176 1814.1326 1738.6905 103.7703 -211971.0230 17949.4562 0.0000 0.0000 34472.6729 -155271.9828 298.9649 -189744.6557 -155172.7863 300.2932 -243.3327 -210.0444 563053.7947 2.0922 2.0498 PRESSURE: 6479000 -119.261 117.19 133.424 117.189 -62.4808 -68.5325 133.423 -68.5323 240.282 GPRESSURE: 6479000 -111.152 162.037 103.812 118.06 -18.9892 -83.0149 165.395 -33.2001 296.317 PRESSAVG: 6479000 -33.3829 23.5392 20.2508 23.5392 2.96833 -8.57454 20.2508 -8.57457 27.3289 GPRESSAVG: 6479000 -33.2141 23.5107 20.339 23.3697 2.79409 -8.82126 20.0375 -8.4208 27.4095 TIMING: 6479000 CPU: 16852.1, 0.00258014/step Wall: 16852.1, 0.00258014/step, 2.52352 hours remaining, 213.679688 MB of memory in use. ENERGY: 6479000 639.9122 1806.3733 1764.0810 98.3938 -212395.7752 18303.6435 0.0000 0.0000 34294.6134 -155488.7581 297.4207 -189783.3714 -155396.6406 299.0402 19.5131 55.3921 560711.5855 -1.0286 -1.0035 PRESSURE: 6480000 50.573 -8.12961 -22.8895 -8.13012 -166.647 98.8117 -22.8886 98.8119 269.375 GPRESSURE: 6480000 114.61 97.4257 -79.2064 -60.454 -102.538 178.973 18.68 30.406 239.198 PRESSAVG: 6480000 -16.5843 11.3888 -12.0606 11.3888 3.01148 27.7072 -12.0606 27.7071 22.0731 GPRESSAVG: 6480000 -16.507 11.0771 -11.8997 11.9584 2.89572 27.5049 -12.5046 27.7909 22.129 TIMING: 6480000 CPU: 16854.6, 0.00257348/step Wall: 16854.6, 0.00257348/step, 2.51629 hours remaining, 213.679688 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: 6480000 616.0245 1822.4959 1744.2625 105.4014 -212402.3203 18435.6708 0.0000 0.0000 34275.0271 -155403.4381 297.2508 -189678.4652 -155317.1951 299.1386 51.1001 83.7568 562356.1105 2.8334 2.8392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6480000 WRITING COORDINATES TO DCD FILE MD.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 ============== 16858.7 LDB: ============== END OF LOAD BALANCING =============== 16858.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16858.7 LDB: ============= START OF LOAD BALANCING ============== 16859 LDB: Largest compute 5840 load 0.018825 is 15.8% of average load 0.119261 LDB: Average compute 0.001345 is 1.1% of average load 0.119261 LDB: TIME 16859 LOAD: AVG 0.119261 MAX 0.168299 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.91 MB LDB: TIME 16859 LOAD: AVG 0.119261 MAX 0.168299 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: TIME 16859 LOAD: AVG 0.119261 MAX 0.168299 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16859 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16859 PRESSURE: 6481000 48.5247 74.7204 111.628 74.7212 -189.215 -3.0953 111.628 -3.09677 -276.872 GPRESSURE: 6481000 62.3717 217.772 128.578 16.7754 -167.426 28.5109 91.8927 16.776 -214.528 PRESSAVG: 6481000 14.4919 -0.760006 3.97212 -0.760012 6.73706 18.9416 3.97211 18.9416 -9.36039 GPRESSAVG: 6481000 14.2632 -0.654447 4.0621 -1.41859 6.97359 19.1346 3.95687 18.9033 -9.22628 TIMING: 6481000 CPU: 16857.3, 0.00262292/step Wall: 16857.3, 0.00262292/step, 2.56391 hours remaining, 214.128906 MB of memory in use. ENERGY: 6481000 587.2788 1798.5973 1719.8482 92.4447 -212066.8654 18088.5964 0.0000 0.0000 34763.6898 -155016.4103 301.4887 -189780.1001 -154926.6484 299.1112 -139.1876 -106.5275 562570.1504 3.9562 4.0035 PRESSURE: 6482000 -74.8457 -11.4657 185.603 -11.4661 -302.656 -25.2777 185.602 -25.2768 -33.92 GPRESSURE: 6482000 -66.0011 -93.5926 154.01 30.3095 -220.916 -41.443 73.9671 35.9736 -32.6759 PRESSAVG: 6482000 40.5755 -12.308 46.4224 -12.308 -42.6605 -3.8752 46.4223 -3.87524 12.3126 GPRESSAVG: 6482000 40.835 -12.3366 45.8399 -12.1304 -42.7588 -3.46063 46.702 -4.02754 12.3705 TIMING: 6482000 CPU: 16859.8, 0.00256598/step Wall: 16859.8, 0.00256598/step, 2.50753 hours remaining, 214.128906 MB of memory in use. ENERGY: 6482000 603.8535 1761.6315 1746.0703 99.1893 -212025.0537 18025.6056 0.0000 0.0000 34516.3481 -155272.3554 299.3437 -189788.7035 -155180.4835 299.8247 -137.1404 -106.5309 561350.3125 3.4092 3.4822 PRESSURE: 6483000 -43.5332 283.406 -112.897 283.407 -120.036 52.5883 -112.897 52.5881 -50.8586 GPRESSURE: 6483000 -14.6756 351.289 -188.956 332.396 -80.5118 77.1104 -75.618 39.0632 2.56948 PRESSAVG: 6483000 14.7753 3.18035 16.3423 3.18035 -12.0565 -31.8849 16.3423 -31.8849 -0.920231 GPRESSAVG: 6483000 15.1016 2.85895 16.8287 3.56002 -11.7504 -32.3666 16.2078 -31.6617 -1.19091 TIMING: 6483000 CPU: 16862.4, 0.0025692/step Wall: 16862.4, 0.0025692/step, 2.50996 hours remaining, 214.128906 MB of memory in use. ENERGY: 6483000 601.3284 1845.9853 1717.1322 90.9354 -212323.7948 18144.3939 0.0000 0.0000 34743.7832 -155180.2364 301.3161 -189924.0196 -155090.9449 300.0850 -71.4759 -30.8726 561637.6305 0.5995 0.7201 PRESSURE: 6484000 50.8635 30.3223 22.7185 30.3237 -62.9789 34.5073 22.7181 34.5075 43.8876 GPRESSURE: 6484000 116.444 -36.4726 -23.5994 78.0984 -62.5633 9.46332 67.8206 65.2659 91.5547 PRESSAVG: 6484000 -18.9651 15.2134 0.93205 15.2134 14.6635 -7.0166 0.932042 -7.01659 5.0541 GPRESSAVG: 6484000 -19.206 15.4601 0.851475 14.6024 14.5552 -8.07617 0.991276 -6.52461 5.15634 TIMING: 6484000 CPU: 16865, 0.00256288/step Wall: 16865, 0.00256288/step, 2.50308 hours remaining, 214.128906 MB of memory in use. ENERGY: 6484000 601.2435 1830.7678 1733.5940 100.3345 -212465.8604 18395.4506 0.0000 0.0000 34624.0673 -155180.4027 300.2779 -189804.4700 -155085.4324 299.3388 10.5907 48.4783 562258.5668 0.2508 0.1685 LDB: ============= START OF LOAD BALANCING ============== 16869 LDB: ============== END OF LOAD BALANCING =============== 16869 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16869 LDB: ============= START OF LOAD BALANCING ============== 16869.3 LDB: Largest compute 5840 load 0.018922 is 15.9% of average load 0.119214 LDB: Average compute 0.001343 is 1.1% of average load 0.119214 LDB: TIME 16869.3 LOAD: AVG 0.119214 MAX 0.166582 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.113 MB LDB: TIME 16869.3 LOAD: AVG 0.119214 MAX 0.166582 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.117 MB LDB: TIME 16869.3 LOAD: AVG 0.119214 MAX 0.166582 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16869.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16869.3 PRESSURE: 6485000 -172.218 84.0927 -65.1416 84.0941 -157.569 -163.475 -65.1412 -163.475 -273.465 GPRESSURE: 6485000 -136.126 -12.4414 11.9691 140.052 -172.616 -169.569 -164.872 -157.976 -209.702 PRESSAVG: 6485000 -7.01658 14.39 32.2419 14.39 0.835125 15.8932 32.2419 15.8932 7.03664 GPRESSAVG: 6485000 -7.13692 14.4852 32.451 14.2269 0.683139 16.495 31.6737 15.9615 6.93037 TIMING: 6485000 CPU: 16867.5, 0.00258559/step Wall: 16867.5, 0.00258559/step, 2.52454 hours remaining, 210.785156 MB of memory in use. ENERGY: 6485000 593.5794 1797.2820 1732.4683 100.8740 -212316.6590 18003.1801 0.0000 0.0000 34732.7534 -155356.5219 301.2204 -190089.2753 -155256.1031 299.3270 -201.0838 -172.8146 562579.5142 0.2851 0.1589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6485000 WRITING COORDINATES TO DCD FILE MD.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 -462.62 42.31 -15.1635 42.3096 -90.1942 -88.5799 -15.1646 -88.5792 -120.148 GPRESSURE: 6486000 -399.405 -15.4113 19.6513 22.4131 -75.5099 -9.55975 9.79266 -67.4456 -95.493 PRESSAVG: 6486000 8.31664 -1.39801 -20.0783 -1.39801 6.90411 5.1758 -20.0783 5.17584 6.5921 GPRESSAVG: 6486000 8.45959 -1.32346 -20.2316 -1.18515 6.58685 5.4436 -19.8038 4.70013 6.56119 TIMING: 6486000 CPU: 16870.1, 0.00258986/step Wall: 16870.1, 0.00258986/step, 2.52799 hours remaining, 210.984375 MB of memory in use. ENERGY: 6486000 629.0034 1785.7672 1716.6412 97.8470 -211899.0064 17956.7724 0.0000 0.0000 34493.2458 -155219.7294 299.1433 -189712.9752 -155129.9539 299.2236 -224.3208 -190.1359 562869.7044 7.2710 7.2025 PRESSURE: 6487000 71.1747 105.335 129.936 105.337 -204.508 -134.685 129.936 -134.685 -166.117 GPRESSURE: 6487000 110.644 114.468 78.4344 65.2682 -210.636 -90.5816 112.577 -119.389 -102.157 PRESSAVG: 6487000 8.02061 -16.0815 5.43768 -16.0815 2.08338 17.9273 5.4377 17.9273 -14.227 GPRESSAVG: 6487000 7.66795 -16.229 5.5736 -16.6997 2.13415 17.5834 5.43633 18.2027 -14.0943 TIMING: 6487000 CPU: 16872.7, 0.00257419/step Wall: 16872.7, 0.00257419/step, 2.51198 hours remaining, 210.984375 MB of memory in use. ENERGY: 6487000 634.8032 1715.8989 1714.7784 96.8308 -212175.7648 18137.6135 0.0000 0.0000 34453.8001 -155422.0399 298.8012 -189875.8401 -155326.9365 299.0212 -99.8169 -67.3832 560998.4488 -1.3743 -1.4307 PRESSURE: 6488000 16.3908 1.69356 -76.6796 1.69426 144.528 17.8878 -76.6795 17.8882 -78.8874 GPRESSURE: 6488000 45.7692 25.2365 -82.5121 -3.35697 258.709 91.6313 -85.7778 56.0195 -131.498 PRESSAVG: 6488000 13.922 1.39157 9.26934 1.39161 30.1848 -1.43197 9.26936 -1.43192 -28.1262 GPRESSAVG: 6488000 13.8932 1.42683 9.61855 1.78551 30.575 -0.920034 9.49468 -1.64046 -28.3733 TIMING: 6488000 CPU: 16875.3, 0.00257119/step Wall: 16875.3, 0.00257119/step, 2.50834 hours remaining, 210.984375 MB of memory in use. ENERGY: 6488000 605.8626 1767.2856 1719.0352 96.8187 -212311.4201 18257.1957 0.0000 0.0000 34198.2981 -155666.9241 296.5854 -189865.2222 -155572.6022 299.0744 27.3437 57.6602 560108.9192 5.3269 5.3650 LDB: ============= START OF LOAD BALANCING ============== 16879.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16879.3 LDB: =============== DONE WITH MIGRATION ================ 16879.3 LDB: ============= START OF LOAD BALANCING ============== 16879.6 LDB: Largest compute 5840 load 0.018053 is 15.1% of average load 0.119250 LDB: Average compute 0.001340 is 1.1% of average load 0.119250 LDB: TIME 16879.6 LOAD: AVG 0.11925 MAX 0.169956 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 16879.6 LOAD: AVG 0.11925 MAX 0.169956 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: TIME 16879.6 LOAD: AVG 0.11925 MAX 0.169956 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16879.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16879.6 PRESSURE: 6489000 -3.8978 54.14 185.496 54.1398 -247.039 75.1871 185.497 75.1872 -155.445 GPRESSURE: 6489000 42.5291 33.5165 93.9906 -22.193 -230.492 89.4768 169.614 85.36 -103.254 PRESSAVG: 6489000 47.6816 -21.1088 -29.8556 -21.1088 -10.1893 29.1964 -29.8556 29.1964 -39.7782 GPRESSAVG: 6489000 47.8076 -20.7362 -30.6978 -21.2388 -10.5753 28.7341 -29.5387 29.2818 -39.4133 TIMING: 6489000 CPU: 16877.9, 0.00259366/step Wall: 16877.9, 0.00259366/step, 2.52954 hours remaining, 211.808594 MB of memory in use. ENERGY: 6489000 590.2350 1768.6648 1728.6475 93.2974 -212226.8442 17996.6279 0.0000 0.0000 34467.3584 -155582.0132 298.9188 -190049.3716 -155497.1456 298.2853 -135.4605 -97.0722 561725.7047 -0.7620 -0.7270 PRESSURE: 6490000 -91.1276 11.0007 -113.672 11.0009 -325.343 111.156 -113.672 111.155 -184.225 GPRESSURE: 6490000 -18.3834 -21.0644 -147.555 -35.2736 -324.202 91.1927 -57.7384 86.2246 -157.232 PRESSAVG: 6490000 1.01266 27.6899 -2.13659 27.6899 -28.5701 11.6444 -2.13657 11.6445 9.54829 GPRESSAVG: 6490000 0.964619 27.6145 -1.92861 27.9603 -28.3065 11.4029 -2.54539 11.2849 9.39649 TIMING: 6490000 CPU: 16880.5, 0.00259118/step Wall: 16880.5, 0.00259118/step, 2.5264 hours remaining, 211.808594 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: 6490000 570.9252 1782.2788 1716.2993 101.2095 -212316.1556 18052.3602 0.0000 0.0000 34500.8213 -155592.2613 299.2090 -190093.0826 -155495.9637 298.2901 -200.2318 -166.6060 562027.9886 -6.0031 -5.9818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6490000 WRITING COORDINATES TO DCD FILE MD.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 -84.5411 -55.3298 -118.857 -55.3279 113.452 49.481 -118.857 49.4806 28.6241 GPRESSURE: 6491000 -32.7537 -59.2697 -74.6017 -32.1231 124.268 28.6091 -162.784 72.6065 69.8261 PRESSAVG: 6491000 -28.2783 23.0679 -25.5399 23.0678 22.8541 -14.2488 -25.5399 -14.2488 -20.3431 GPRESSAVG: 6491000 -28.3139 23.0605 -25.2984 22.7796 22.7987 -14.1977 -25.3531 -14.3262 -20.0783 TIMING: 6491000 CPU: 16883.1, 0.00262335/step Wall: 16883.1, 0.00262335/step, 2.55704 hours remaining, 211.933594 MB of memory in use. ENERGY: 6491000 584.8952 1764.7302 1714.2683 106.3928 -212326.3171 18205.2686 0.0000 0.0000 34516.6743 -155434.0876 299.3465 -189950.7619 -155340.5472 298.4875 19.1784 53.7800 562749.2322 -8.5891 -8.5312 PRESSURE: 6492000 148.529 5.06489 11.0716 5.064 189.409 35.3546 11.0716 35.3547 163.362 GPRESSURE: 6492000 196.412 65.279 14.2058 -0.531351 233.611 84.2111 -27.8045 5.76045 160.443 PRESSAVG: 6492000 -38.0421 4.07377 8.2695 4.07381 13.0497 -5.88565 8.2695 -5.88563 37.1894 GPRESSAVG: 6492000 -38.1105 3.96237 8.36997 4.57266 13.401 -5.95797 8.22654 -5.97375 36.9807 TIMING: 6492000 CPU: 16885.7, 0.00257876/step Wall: 16885.7, 0.00257876/step, 2.51286 hours remaining, 211.933594 MB of memory in use. ENERGY: 6492000 627.9828 1775.9014 1754.9807 103.2183 -212654.8017 18581.1060 0.0000 0.0000 34514.4303 -155297.1822 299.3270 -189811.6126 -155203.3026 299.4836 167.1004 196.8219 561703.7862 4.0657 4.0904 LDB: ============= START OF LOAD BALANCING ============== 16889.7 LDB: ============== END OF LOAD BALANCING =============== 16889.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16889.7 LDB: ============= START OF LOAD BALANCING ============== 16890 LDB: Largest compute 5840 load 0.019162 is 16.1% of average load 0.119227 LDB: Average compute 0.001342 is 1.1% of average load 0.119227 LDB: TIME 16890 LOAD: AVG 0.119227 MAX 0.167455 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.379 MB LDB: TIME 16890 LOAD: AVG 0.119227 MAX 0.167455 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.445 MB LDB: TIME 16890 LOAD: AVG 0.119227 MAX 0.167455 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16890 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16890 PRESSURE: 6493000 -262.352 -16.4715 -167.498 -16.4718 -350.87 40.7294 -167.498 40.7312 -143.752 GPRESSURE: 6493000 -220.228 -36 -90.7365 45.7749 -360.712 86.419 -144.814 -46.5289 -69.8996 PRESSAVG: 6493000 -23.5077 -18.7048 15.71 -18.7049 -1.19748 9.47299 15.71 9.47304 21.8772 GPRESSAVG: 6493000 -23.4139 -18.9302 16.1322 -18.4181 -1.17543 9.53673 15.0859 9.50762 21.9413 TIMING: 6493000 CPU: 16888.3, 0.00259537/step Wall: 16888.3, 0.00259537/step, 2.52833 hours remaining, 212.378906 MB of memory in use. ENERGY: 6493000 606.1046 1773.9297 1724.3323 94.7405 -212125.3111 17892.7925 0.0000 0.0000 34397.2430 -155636.1686 298.3107 -190033.4115 -155539.7057 299.1024 -252.3248 -216.9466 562267.7400 -0.9427 -0.8827 PRESSURE: 6494000 -161.468 -65.111 -38.2297 -65.1109 -83.1892 -184.195 -38.2296 -184.193 -37.0864 GPRESSURE: 6494000 -144.091 -61.5892 -36.8217 -142.569 -61.266 -187.488 45.5383 -186.442 24.6578 PRESSAVG: 6494000 3.52691 19.158 -18.8979 19.158 -1.9003 12.7434 -18.8978 12.7434 16.6078 GPRESSAVG: 6494000 3.46496 19.3294 -19.0271 18.8383 -2.00446 12.4603 -18.4007 12.552 16.8274 TIMING: 6494000 CPU: 16890.8, 0.00257675/step Wall: 16890.8, 0.00257675/step, 2.50947 hours remaining, 212.582031 MB of memory in use. ENERGY: 6494000 551.4048 1750.9519 1729.7227 95.9540 -211679.6536 17836.2751 0.0000 0.0000 34745.9221 -154969.4231 301.3347 -189715.3452 -154869.8470 299.7832 -93.9146 -60.2332 562056.1807 6.0781 6.0960 PRESSURE: 6495000 120.737 -33.5818 -51.4996 -33.5834 99.5561 -149.882 -51.4987 -149.881 -85.7701 GPRESSURE: 6495000 160.005 -61.3478 -25.7142 85.6928 90.7356 -108.742 -41.2823 -215.984 -3.73088 PRESSAVG: 6495000 28.1048 5.04502 -0.477006 5.04503 2.94559 -3.03975 -0.476975 -3.03978 -16.7044 GPRESSAVG: 6495000 28.2972 4.79162 -0.440504 5.09128 3.02678 -3.26621 -0.597096 -2.86536 -16.957 TIMING: 6495000 CPU: 16893.4, 0.00257586/step Wall: 16893.4, 0.00257586/step, 2.50789 hours remaining, 212.582031 MB of memory in use. ENERGY: 6495000 570.2467 1839.2707 1723.6641 113.9864 -212416.7651 18278.5907 0.0000 0.0000 34646.0189 -155244.9875 300.4682 -189891.0064 -155153.1291 299.9696 44.8410 82.3366 562147.6981 4.7820 4.7890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6495000 WRITING COORDINATES TO DCD FILE MD.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 2.8084 -51.6968 -17.6545 -51.696 194.93 -0.284887 -17.6547 -0.284318 -71.6827 GPRESSURE: 6496000 56.667 -72.2451 -15.5885 -11.7044 190.446 -54.7729 -95.8258 -5.70401 -22.9281 PRESSAVG: 6496000 -13.7643 -0.577524 -3.72637 -0.577533 10.6877 -25.3104 -3.72637 -25.3105 3.53362 GPRESSAVG: 6496000 -13.8539 -0.446393 -3.75409 -0.261942 10.7864 -25.0624 -3.87656 -25.4734 3.52549 TIMING: 6496000 CPU: 16896, 0.0025984/step Wall: 16896, 0.0025984/step, 2.52911 hours remaining, 212.582031 MB of memory in use. ENERGY: 6496000 599.3544 1777.3650 1741.8434 104.3004 -212167.4911 18431.0894 0.0000 0.0000 34404.0980 -155109.4404 298.3702 -189513.5383 -155018.2122 299.5596 42.0187 74.7283 564501.2665 0.1523 0.1527 LDB: ============= START OF LOAD BALANCING ============== 16900.1 LDB: ============== END OF LOAD BALANCING =============== 16900.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16900.1 LDB: ============= START OF LOAD BALANCING ============== 16900.3 LDB: Largest compute 5840 load 0.018974 is 15.9% of average load 0.119262 LDB: Average compute 0.001343 is 1.1% of average load 0.119262 LDB: TIME 16900.3 LOAD: AVG 0.119262 MAX 0.166513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.898 MB LDB: TIME 16900.3 LOAD: AVG 0.119262 MAX 0.166513 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.898 MB LDB: TIME 16900.3 LOAD: AVG 0.119262 MAX 0.166513 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.898 MB LDB: ============== END OF LOAD BALANCING =============== 16900.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16900.3 PRESSURE: 6497000 -70.0002 49.4194 74.111 49.4202 81.2293 52.8191 74.1106 52.8167 140.744 GPRESSURE: 6497000 -16.7328 143.538 58.0919 40.6234 47.2692 103.233 68.8841 12.2826 215.934 PRESSAVG: 6497000 -61.0636 3.36916 4.99014 3.36917 26.3611 10.4211 4.99014 10.421 34.3314 GPRESSAVG: 6497000 -61.0839 3.66143 4.45726 2.81765 26.3493 10.0789 5.08845 10.9133 34.6798 TIMING: 6497000 CPU: 16898.6, 0.00258938/step Wall: 16898.6, 0.00258938/step, 2.51961 hours remaining, 209.363281 MB of memory in use. ENERGY: 6497000 628.8056 1797.9968 1710.6163 105.9310 -212248.9848 18377.0589 0.0000 0.0000 34880.2169 -154748.3592 302.4993 -189628.5761 -154657.0218 300.1677 50.6578 82.1568 562064.0377 -0.1237 -0.0182 PRESSURE: 6498000 -0.286798 -103.39 59.9426 -103.392 -120.727 -25.2071 59.9422 -25.2065 -38.2675 GPRESSURE: 6498000 9.98644 -104.875 52.9519 -123.477 -52.119 -70.8274 69.7691 3.98347 -15.8182 PRESSAVG: 6498000 25.7623 -36.0549 20.3098 -36.0549 -40.2392 -8.74692 20.3098 -8.74697 11.2298 GPRESSAVG: 6498000 25.8099 -36.3274 20.6373 -36.1788 -40.2128 -8.42791 20.1597 -8.77375 11.1398 TIMING: 6498000 CPU: 16901.2, 0.00256939/step Wall: 16901.2, 0.00256939/step, 2.49945 hours remaining, 209.363281 MB of memory in use. ENERGY: 6498000 629.0037 1763.7031 1707.9348 98.7253 -212029.7952 18252.3070 0.0000 0.0000 34498.5023 -155079.6190 299.1889 -189578.1213 -154985.8291 300.3258 -53.0939 -19.3169 564471.7267 -1.0824 -1.0877 PRESSURE: 6499000 -293.166 -161.443 -57.2227 -161.443 -171.121 65.9134 -57.2228 65.9124 -116.903 GPRESSURE: 6499000 -254.4 -159.542 -87.1854 -146.895 -120.973 74.015 2.00031 99.2617 -121.254 PRESSAVG: 6499000 15.0936 -24.7498 2.70333 -24.7498 -2.56499 20.0865 2.70336 20.0865 -12.089 GPRESSAVG: 6499000 15.0717 -24.5463 2.41916 -24.1291 -2.34692 20.0183 2.93254 20.0108 -12.1361 TIMING: 6499000 CPU: 16903.8, 0.00257734/step Wall: 16903.8, 0.00257734/step, 2.50646 hours remaining, 209.363281 MB of memory in use. ENERGY: 6499000 652.1603 1839.8650 1721.2714 94.3533 -212177.7870 18069.4938 0.0000 0.0000 34478.7333 -155321.9099 299.0175 -189800.6432 -155235.2792 299.5309 -193.7300 -165.5424 562660.6506 0.1465 0.1963 PRESSURE: 6500000 -42.5249 -95.8045 82.3465 -95.8051 -41.256 -99.3429 82.348 -99.3424 205.984 GPRESSURE: 6500000 36.5057 -34.1419 2.37582 -64.6627 -48.7084 -38.9553 152.918 -109.173 233.844 PRESSAVG: 6500000 23.6661 -11.9417 9.2478 -11.9417 -54.5379 -3.84616 9.24778 -3.84616 24.6743 GPRESSAVG: 6500000 23.8174 -11.8047 9.01561 -12.3795 -54.5883 -3.84666 8.9224 -3.85555 24.6878 TIMING: 6500000 CPU: 16906.3, 0.00258464/step Wall: 16906.3, 0.00258464/step, 2.51285 hours remaining, 209.363281 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: 6500000 633.7606 1752.0656 1765.2401 101.7780 -212319.4040 18364.5958 0.0000 0.0000 34519.3221 -155182.6418 299.3695 -189701.9639 -155090.5012 299.8704 40.7343 73.8803 561309.9504 -2.0658 -2.0277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500000 WRITING COORDINATES TO DCD FILE MD.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 ============== 16910.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16910.4 LDB: =============== DONE WITH MIGRATION ================ 16910.4 LDB: ============= START OF LOAD BALANCING ============== 16910.7 LDB: Largest compute 5842 load 0.019987 is 16.8% of average load 0.119204 LDB: Average compute 0.001337 is 1.1% of average load 0.119204 LDB: TIME 16910.7 LOAD: AVG 0.119204 MAX 0.168196 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.16 MB LDB: TIME 16910.7 LOAD: AVG 0.119204 MAX 0.168196 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.164 MB LDB: TIME 16910.7 LOAD: AVG 0.119204 MAX 0.168196 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16910.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16910.7 PRESSURE: 6501000 -263.36 -1.50666 -6.52327 -1.50602 -222.267 -103.318 -6.5238 -103.317 -280.412 GPRESSURE: 6501000 -219.797 48.9777 51.6308 -13.1616 -173.752 -106.336 38.751 -143.682 -281.136 PRESSAVG: 6501000 -33.5571 -26.324 10.1881 -26.324 26.0677 6.7834 10.1881 6.78341 0.363849 GPRESSAVG: 6501000 -33.4482 -26.4934 10.386 -26.0457 25.9942 7.09504 10.3943 6.11628 0.137206 TIMING: 6501000 CPU: 16908.9, 0.00260007/step Wall: 16908.9, 0.00260007/step, 2.52712 hours remaining, 211.359375 MB of memory in use. ENERGY: 6501000 616.8417 1813.0777 1743.9182 102.1061 -212160.9345 17877.7293 0.0000 0.0000 34592.8728 -155414.3887 300.0073 -190007.2615 -155322.0486 298.9576 -255.3462 -224.8947 562054.0402 -2.3752 -2.4389 PRESSURE: 6502000 44.4329 -38.487 -14.156 -38.4873 80.8216 -21.5396 -14.1572 -21.5383 10.9109 GPRESSURE: 6502000 45.2209 -75.8605 73.4495 -70.4378 99.5724 -39.4532 -68.0972 -47.4472 72.4163 PRESSAVG: 6502000 0.935648 9.83892 -11.9415 9.83894 -16.6863 2.52478 -11.9415 2.52481 11.7271 GPRESSAVG: 6502000 1.03715 9.30757 -12.2293 9.82504 -16.8254 2.66813 -12.0712 2.8308 11.8957 TIMING: 6502000 CPU: 16911.5, 0.00257061/step Wall: 16911.5, 0.00257061/step, 2.49778 hours remaining, 211.359375 MB of memory in use. ENERGY: 6502000 596.0309 1748.1930 1729.8763 103.3125 -212530.3458 18407.0758 0.0000 0.0000 34605.5537 -155340.3035 300.1173 -189945.8572 -155245.7570 299.1686 45.3884 72.4032 561760.8713 -1.3412 -1.2975 PRESSURE: 6503000 -96.8654 -52.1011 95.8437 -52.1002 49.7611 20.3166 95.8427 20.3165 318.628 GPRESSURE: 6503000 -60.6138 8.02753 55.3144 -61.6767 107.037 -54.2939 76.5621 108.046 322.612 PRESSAVG: 6503000 -7.17677 21.9897 8.07545 21.9896 42.243 26.0712 8.07546 26.0711 -17.2266 GPRESSAVG: 6503000 -7.27111 22.7152 8.08404 22.0185 42.2673 25.6535 7.75952 26.5902 -17.1674 TIMING: 6503000 CPU: 16914.1, 0.00257064/step Wall: 16914.1, 0.00257064/step, 2.4971 hours remaining, 211.359375 MB of memory in use. ENERGY: 6503000 584.3829 1731.1729 1735.3246 109.4016 -212408.4014 18451.1055 0.0000 0.0000 34409.4111 -155387.6028 298.4163 -189797.0139 -155296.2076 299.0640 90.5078 123.0115 561425.2032 5.9465 5.9429 PRESSURE: 6504000 -69.8091 169.668 64.4462 169.668 -26.1144 -47.2652 64.4455 -47.2661 -192.144 GPRESSURE: 6504000 -67.61 217.649 123.916 102.58 59.0404 -25.1964 -28.8404 -16.4721 -177.13 PRESSAVG: 6504000 12.5588 -27.625 17.2889 -27.625 -6.40603 -6.74381 17.2889 -6.7438 -0.452642 GPRESSAVG: 6504000 12.3983 -27.6496 17.6996 -27.8353 -6.20741 -6.54989 17.3057 -6.99261 -0.520012 TIMING: 6504000 CPU: 16916.6, 0.00255963/step Wall: 16916.6, 0.00255963/step, 2.48569 hours remaining, 211.359375 MB of memory in use. ENERGY: 6504000 624.0209 1770.7809 1718.5529 97.0710 -212152.0286 18196.5405 0.0000 0.0000 34627.8878 -155117.1746 300.3110 -189745.0624 -155022.4160 299.1326 -96.0224 -61.9000 561383.9349 1.9001 1.8903 LDB: ============= START OF LOAD BALANCING ============== 16920.7 LDB: ============== END OF LOAD BALANCING =============== 16920.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16920.7 LDB: ============= START OF LOAD BALANCING ============== 16920.9 LDB: Largest compute 5840 load 0.018906 is 15.9% of average load 0.119168 LDB: Average compute 0.001341 is 1.1% of average load 0.119168 LDB: TIME 16920.9 LOAD: AVG 0.119168 MAX 0.166013 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 16920.9 LOAD: AVG 0.119168 MAX 0.166013 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.199 MB LDB: TIME 16920.9 LOAD: AVG 0.119168 MAX 0.166013 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.199 MB LDB: ============== END OF LOAD BALANCING =============== 16920.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16920.9 PRESSURE: 6505000 11.7351 -93.0556 23.4086 -93.0568 -3.68619 51.0597 23.407 51.0597 -276.553 GPRESSURE: 6505000 44.2333 -124.643 -6.18442 -128.557 46.914 11.4722 132.563 50.2857 -256.903 PRESSAVG: 6505000 24.3388 7.30996 -10.3803 7.30995 31.978 -6.8763 -10.3803 -6.87631 -43.1585 GPRESSAVG: 6505000 24.4815 7.64246 -10.9591 7.14028 31.5762 -6.99961 -10.2131 -6.80112 -42.8011 TIMING: 6505000 CPU: 16919.2, 0.00258814/step Wall: 16919.2, 0.00258814/step, 2.51265 hours remaining, 213.097656 MB of memory in use. ENERGY: 6505000 598.7783 1792.8838 1711.9075 95.8632 -212349.1365 18109.5691 0.0000 0.0000 34695.6407 -155344.4938 300.8986 -190040.1346 -155245.0759 299.1422 -89.5014 -55.2519 561906.3266 4.3861 4.4188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6505000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6505000 WRITING COORDINATES TO RESTART FILE AT STEP 6505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6506000 -123.102 166.923 -67.7351 166.923 120.687 62.1281 -67.7346 62.1279 93.0024 GPRESSURE: 6506000 -104.024 117.362 19.7159 220.023 159.657 163.934 -88.4253 -12.5936 133.792 PRESSAVG: 6506000 -27.4564 -5.56036 17.3981 -5.56038 26.2755 -9.57956 17.3981 -9.57954 2.03987 GPRESSAVG: 6506000 -27.548 -6.20235 17.8126 -5.09446 26.5154 -9.56192 17.2269 -9.65716 2.05396 TIMING: 6506000 CPU: 16922.5, 0.00326524/step Wall: 16922.5, 0.00326524/step, 3.1691 hours remaining, 213.296875 MB of memory in use. ENERGY: 6506000 633.2866 1805.6417 1709.5120 90.4429 -212340.7395 18331.1245 0.0000 0.0000 34623.5549 -155147.1768 300.2734 -189770.7317 -155057.5518 299.6680 30.1960 63.1416 561286.1524 0.2863 0.3405 PRESSURE: 6507000 182.971 -79.2783 -171.128 -79.2801 221.584 -79.4427 -171.128 -79.4425 -80.9774 GPRESSURE: 6507000 258.109 -0.805948 -75.4784 -102.195 253.81 -38.3115 -221.462 -129.488 -90.8696 PRESSAVG: 6507000 1.67606 -4.75201 2.1958 -4.75199 -12.0436 5.33429 2.19585 5.33424 24.2482 GPRESSAVG: 6507000 1.90133 -4.54524 2.3315 -4.61644 -12.0247 5.7749 2.54689 5.1743 23.9813 TIMING: 6507000 CPU: 16925.1, 0.00257733/step Wall: 16925.1, 0.00257733/step, 2.50072 hours remaining, 213.296875 MB of memory in use. ENERGY: 6507000 618.7111 1799.4709 1728.9624 86.9958 -212544.4720 18386.5890 0.0000 0.0000 34448.8913 -155474.8515 298.7587 -189923.7428 -155382.2804 299.9980 107.8592 140.3499 560953.3201 4.6269 4.6193 PRESSURE: 6508000 -36.7928 -88.3817 167.878 -88.3815 -67.3564 -213.978 167.878 -213.978 88.1898 GPRESSURE: 6508000 -8.31433 -125.908 84.3617 -120.966 -21.4099 -178.33 217.234 -204.572 108.727 PRESSAVG: 6508000 -20.5546 -12.3002 15.445 -12.3002 19.2806 35.2536 15.445 35.2536 -4.71617 GPRESSAVG: 6508000 -20.5325 -12.6134 15.1899 -12.3704 19.4017 34.9307 15.2828 35.5621 -4.6689 TIMING: 6508000 CPU: 16927.7, 0.00258388/step Wall: 16927.7, 0.00258388/step, 2.50637 hours remaining, 213.296875 MB of memory in use. ENERGY: 6508000 588.2508 1832.8936 1739.9800 91.9674 -212683.5316 18172.8518 0.0000 0.0000 34422.4244 -155835.1636 298.5291 -190257.5880 -155728.3871 298.7877 -5.3198 26.3341 560280.5293 -1.9967 -1.9333 LDB: ============= START OF LOAD BALANCING ============== 16931.7 LDB: ============== END OF LOAD BALANCING =============== 16931.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16931.7 LDB: ============= START OF LOAD BALANCING ============== 16932 LDB: Largest compute 5842 load 0.020030 is 16.8% of average load 0.119173 LDB: Average compute 0.001346 is 1.1% of average load 0.119173 LDB: TIME 16932 LOAD: AVG 0.119173 MAX 0.163631 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.324 MB LDB: TIME 16932 LOAD: AVG 0.119173 MAX 0.163631 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: TIME 16932 LOAD: AVG 0.119173 MAX 0.163631 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: ============== END OF LOAD BALANCING =============== 16932 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 PRESSURE: 6509000 168.359 49.7566 0.825216 49.7567 64.6108 -64.3934 0.824214 -64.3933 17.3522 GPRESSURE: 6509000 230.755 -20.0742 54.5967 49.0463 114.351 -1.00864 -47.6207 -47.9833 0.0311921 PRESSAVG: 6509000 18.9377 2.9245 14.5436 2.92452 -17.0822 -0.70756 14.5436 -0.707599 19.4889 GPRESSAVG: 6509000 18.7514 2.81896 14.6751 3.02545 -16.7273 -0.285984 13.9442 -0.538785 19.2785 TIMING: 6509000 CPU: 16930.2, 0.00259151/step Wall: 16930.2, 0.00259151/step, 2.51304 hours remaining, 211.605469 MB of memory in use. ENERGY: 6509000 594.7445 1824.2014 1689.6984 100.3235 -212525.3485 18354.3741 0.0000 0.0000 34397.6167 -155564.3899 298.3140 -189962.0066 -155467.6174 297.9899 83.4408 115.0459 561623.7443 7.1148 7.1009 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6510000 WRITING COORDINATES TO RESTART FILE AT STEP 6510000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6510000 209.566 14.004 -85.8942 14.004 -39.658 -49.1461 -85.8929 -49.1463 166.943 GPRESSURE: 6510000 276.917 -119.513 -156.497 145.692 -48.4362 -34.8163 -30.2311 -49.7093 196.283 PRESSAVG: 6510000 -3.669 -33.952 -28.1684 -33.9521 -6.17892 1.75008 -28.1683 1.75005 14.308 GPRESSAVG: 6510000 -3.67698 -33.7904 -28.443 -34.2251 -6.30657 1.79718 -27.4858 1.17943 14.4524 TIMING: 6510000 CPU: 16932.8, 0.00259649/step Wall: 16932.8, 0.00259649/step, 2.51715 hours remaining, 211.808594 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: 6510000 604.3714 1809.5444 1697.1272 101.5749 -212700.8124 18543.8649 0.0000 0.0000 34593.4779 -155350.8518 300.0126 -189944.3297 -155260.0794 299.0496 112.2837 141.5880 559833.3795 1.4867 1.4896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6510000 WRITING VELOCITIES TO RESTART FILE AT STEP 6510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6511000 -130.456 88.7618 231.81 88.7616 92.9397 -1.21829 231.809 -1.21858 -87.1482 GPRESSURE: 6511000 -133.244 38.824 174.47 140.601 138.458 -13.4678 149.787 91.8096 -34.1145 PRESSAVG: 6511000 -3.12217 -10.6353 18.5402 -10.6353 7.59154 0.706765 18.5403 0.706807 13.9531 GPRESSAVG: 6511000 -3.19549 -10.7145 18.6902 -10.3013 7.89537 0.185264 18.4228 1.53487 13.9632 TIMING: 6511000 CPU: 16935.4, 0.00258348/step Wall: 16935.4, 0.00258348/step, 2.50382 hours remaining, 211.808594 MB of memory in use. ENERGY: 6511000 597.9204 1774.8356 1742.8353 105.7080 -212577.6031 18249.4200 0.0000 0.0000 34445.7444 -155661.1394 298.7314 -190106.8838 -155567.4361 298.9798 -41.5548 -9.6336 560624.4780 6.1408 6.2210 PRESSURE: 6512000 -19.0367 -35.9523 26.0718 -35.9524 -28.4205 -3.02919 26.0715 -3.02943 -34.8536 GPRESSURE: 6512000 61.8445 -42.7727 59.0339 -47.1065 -58.9331 106.673 29.9374 -91.1212 16.0864 PRESSAVG: 6512000 -2.20504 -6.25585 -11.3275 -6.25587 0.964895 -3.94845 -11.3276 -3.94846 -7.52427 GPRESSAVG: 6512000 -1.92146 -5.74071 -11.2464 -6.84796 0.84078 -3.72653 -11.791 -4.45405 -7.8313 TIMING: 6512000 CPU: 16938, 0.0025724/step Wall: 16938, 0.0025724/step, 2.49237 hours remaining, 211.808594 MB of memory in use. ENERGY: 6512000 587.7172 1781.2602 1704.5893 102.4631 -212417.9445 18123.3794 0.0000 0.0000 34125.8422 -155992.6932 295.9570 -190118.5354 -155899.7623 297.8761 -27.4370 6.3326 561042.1282 -2.9215 -2.9707 LDB: ============= START OF LOAD BALANCING ============== 16942 LDB: ============== END OF LOAD BALANCING =============== 16942 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16942 LDB: ============= START OF LOAD BALANCING ============== 16942.3 LDB: Largest compute 5842 load 0.021834 is 18.3% of average load 0.119230 LDB: Average compute 0.001342 is 1.1% of average load 0.119230 LDB: TIME 16942.3 LOAD: AVG 0.11923 MAX 0.166972 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 16942.3 LOAD: AVG 0.11923 MAX 0.166972 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 16942.3 LOAD: AVG 0.11923 MAX 0.166972 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: ============== END OF LOAD BALANCING =============== 16942.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16942.3 PRESSURE: 6513000 83.5426 163.529 -45.6505 163.528 323.494 22.3692 -45.6518 22.3701 -33.2424 GPRESSURE: 6513000 175.222 138.443 -147.054 199.646 352.058 38.7068 -32.5507 -40.7421 -56.0123 PRESSAVG: 6513000 20.0543 4.33315 -25.0091 4.33317 -2.82723 2.55436 -25.0091 2.55434 -27.9415 GPRESSAVG: 6513000 19.7278 3.99069 -25.1498 4.75129 -2.70965 2.28425 -24.3738 2.83542 -27.9043 TIMING: 6513000 CPU: 16940.6, 0.00258018/step Wall: 16940.6, 0.00258018/step, 2.49919 hours remaining, 211.617188 MB of memory in use. ENERGY: 6513000 537.4013 1788.1824 1730.1042 101.7044 -212650.3598 18417.5663 0.0000 0.0000 34227.2527 -155848.1485 296.8365 -190075.4012 -155755.6447 297.5592 124.5981 157.0893 562357.4037 -3.5715 -3.6287 PRESSURE: 6514000 -25.3094 85.6259 72.1139 85.6261 -442.256 54.4018 72.1151 54.4021 -23.4853 GPRESSURE: 6514000 -25.893 71.7114 98.2615 84.8036 -397.357 -23.7562 76.9895 100.241 32.6824 PRESSAVG: 6514000 38.2262 -45.4611 -26.785 -45.461 -5.81139 2.01658 -26.785 2.01658 4.62113 GPRESSAVG: 6514000 38.1323 -45.6187 -26.149 -45.6911 -6.0948 2.30283 -27.3813 1.68469 4.72129 TIMING: 6514000 CPU: 16943.1, 0.002574/step Wall: 16943.1, 0.002574/step, 2.49249 hours remaining, 211.617188 MB of memory in use. ENERGY: 6514000 637.1538 1749.6859 1731.3163 120.4683 -212328.4035 18231.6693 0.0000 0.0000 34146.9426 -155711.1673 296.1400 -189858.1099 -155618.2625 298.5163 -163.6836 -130.1891 562223.4674 12.3453 12.2529 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6515000 WRITING COORDINATES TO RESTART FILE AT STEP 6515000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6515000 -230.024 -112.958 -141.335 -112.959 107.178 176.989 -141.335 176.988 -133.239 GPRESSURE: 6515000 -171.865 -197.243 -190.334 -111.828 118.065 221.175 -93.636 131.338 -104.252 PRESSAVG: 6515000 5.476 15.8552 -8.07167 15.8552 -17.6429 22.3383 -8.07166 22.3383 20.0643 GPRESSAVG: 6515000 5.70476 16.3703 -8.7283 15.4984 -17.8907 22.1519 -7.91246 22.8664 19.9843 TIMING: 6515000 CPU: 16945.7, 0.00258331/step Wall: 16945.7, 0.00258331/step, 2.50079 hours remaining, 211.617188 MB of memory in use. ENERGY: 6515000 606.3097 1788.3612 1734.8497 90.9133 -212124.9181 17974.1341 0.0000 0.0000 34291.5384 -155638.8116 297.3940 -189930.3500 -155544.3861 298.1185 -85.3615 -52.6841 559801.1662 2.6324 2.5995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6515000 WRITING VELOCITIES TO RESTART FILE AT STEP 6515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6516000 45.2834 85.7779 1.88732 85.7769 -54.8574 -170.763 1.88757 -170.761 128.171 GPRESSURE: 6516000 111.372 41.5641 -60.4545 157.941 -38.7071 -122.695 -53.2677 -138.612 150.473 PRESSAVG: 6516000 5.73122 -23.7371 -11.1128 -23.7371 -9.58088 16.6644 -11.1129 16.6644 19.3603 GPRESSAVG: 6516000 5.63343 -23.8466 -10.7256 -23.3028 -9.41097 16.8741 -11.6135 16.5095 19.5151 TIMING: 6516000 CPU: 16948.3, 0.00257904/step Wall: 16948.3, 0.00257904/step, 2.49593 hours remaining, 211.617188 MB of memory in use. ENERGY: 6516000 600.7509 1753.2559 1724.6249 97.9988 -212788.4850 18593.0397 0.0000 0.0000 34507.6740 -155511.1410 299.2684 -190018.8149 -155412.9794 298.6251 39.5322 74.3793 562777.6992 5.1702 5.2458 LDB: ============= START OF LOAD BALANCING ============== 16952.3 LDB: ============== END OF LOAD BALANCING =============== 16952.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16952.3 LDB: ============= START OF LOAD BALANCING ============== 16952.6 LDB: Largest compute 5842 load 0.020301 is 17.0% of average load 0.119182 LDB: Average compute 0.001343 is 1.1% of average load 0.119182 LDB: TIME 16952.6 LOAD: AVG 0.119182 MAX 0.166005 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.195 MB LDB: TIME 16952.6 LOAD: AVG 0.119182 MAX 0.166005 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: TIME 16952.6 LOAD: AVG 0.119182 MAX 0.166005 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: ============== END OF LOAD BALANCING =============== 16952.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16952.6 PRESSURE: 6517000 -57.371 -72.0711 97.0236 -72.0712 9.47708 -167.747 97.0244 -167.746 109.563 GPRESSURE: 6517000 -61.3356 -109.831 88.9084 -158.087 51.1458 -207.923 124.015 -106.757 176.061 PRESSAVG: 6517000 -9.49189 2.78245 6.33514 2.78246 3.3891 -6.9762 6.33515 -6.97624 -4.41033 GPRESSAVG: 6517000 -9.57746 3.02215 6.08202 2.32521 3.62841 -7.20249 6.3306 -6.78982 -4.71017 TIMING: 6517000 CPU: 16950.9, 0.00257933/step Wall: 16950.9, 0.00257933/step, 2.4955 hours remaining, 210.273438 MB of memory in use. ENERGY: 6517000 602.8444 1709.0113 1706.5050 108.9363 -212475.9246 18384.7968 0.0000 0.0000 34409.4244 -155554.4063 298.4164 -189963.8307 -155460.8362 298.0343 20.5565 55.2905 562489.6077 -3.5044 -3.5531 PRESSURE: 6518000 -112.942 -133.39 24.1927 -133.389 -189.132 74.629 24.1927 74.6301 -93.9329 GPRESSURE: 6518000 -43.2486 -88.4994 -25.3962 -185.8 -149.144 69.8543 -0.150955 -1.00261 -105.162 PRESSAVG: 6518000 -21.6531 10.1132 11.7804 10.1133 12.8262 -1.49378 11.7805 -1.49376 12.3616 GPRESSAVG: 6518000 -21.5223 10.0598 11.6892 10.0342 12.8925 -1.02865 12.1104 -2.0372 12.4119 TIMING: 6518000 CPU: 16953.5, 0.00256779/step Wall: 16953.5, 0.00256779/step, 2.48362 hours remaining, 210.273438 MB of memory in use. ENERGY: 6518000 617.3926 1793.5552 1723.8886 96.2437 -212680.7929 18264.3809 0.0000 0.0000 34340.9157 -155844.4162 297.8222 -190185.3319 -155759.3772 298.5211 -132.0022 -99.1846 563756.6846 1.1782 1.2607 PRESSURE: 6519000 130.7 71.686 24.3493 71.6871 49.8887 -133.872 24.3493 -133.871 38.5134 GPRESSURE: 6519000 182.239 41.209 -65.7139 109.918 155.782 -127.649 75.2933 -148.613 -13.3443 PRESSAVG: 6519000 0.821297 5.14928 -16.6627 5.1493 -35.1916 6.92723 -16.6626 6.92724 46.2431 GPRESSAVG: 6519000 0.666021 5.07544 -16.5094 5.68831 -35.1966 6.86456 -16.9291 7.43333 46.4651 TIMING: 6519000 CPU: 16956, 0.00257397/step Wall: 16956, 0.00257397/step, 2.48889 hours remaining, 210.273438 MB of memory in use. ENERGY: 6519000 609.2266 1818.5027 1735.9137 91.5421 -212668.6126 18370.2008 0.0000 0.0000 34505.5153 -155537.7115 299.2497 -190043.2267 -155451.5719 298.3296 73.0342 108.2256 561174.9541 3.9576 3.9782 PRESSURE: 6520000 81.1153 18.763 -72.8861 18.7616 167.809 189.023 -72.8876 189.024 239.137 GPRESSURE: 6520000 119.47 106.398 -113.804 30.9878 136.263 137.861 -93.7534 171.735 341.938 PRESSAVG: 6520000 -8.96236 -1.31858 -29.3686 -1.31857 8.41934 -8.03915 -29.3687 -8.03919 8.01444 GPRESSAVG: 6520000 -8.76819 -1.41923 -29.7745 -1.64616 8.31701 -8.07727 -29.2855 -7.83166 8.06708 TIMING: 6520000 CPU: 16958.6, 0.00257567/step Wall: 16958.6, 0.00257567/step, 2.48981 hours remaining, 210.273438 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: 6520000 609.2095 1835.0935 1721.5586 118.1018 -212977.3325 18764.9137 0.0000 0.0000 34551.9916 -155376.4638 299.6528 -189928.4554 -155279.9675 299.2745 162.6870 199.2238 561946.8816 2.4905 2.5386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6520000 WRITING COORDINATES TO DCD FILE MD.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 ============== 16962.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16962.7 LDB: =============== DONE WITH MIGRATION ================ 16962.7 LDB: ============= START OF LOAD BALANCING ============== 16963 LDB: Largest compute 5842 load 0.022165 is 18.6% of average load 0.119253 LDB: Average compute 0.001342 is 1.1% of average load 0.119253 LDB: TIME 16963 LOAD: AVG 0.119253 MAX 0.165649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.867 MB LDB: TIME 16963 LOAD: AVG 0.119253 MAX 0.165649 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.887 MB LDB: TIME 16963 LOAD: AVG 0.119253 MAX 0.165649 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16963 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 PRESSURE: 6521000 -129.084 17.9091 1.19678 17.9093 -72.2966 -66.8868 1.19684 -66.8876 36.4667 GPRESSURE: 6521000 -74.5902 -10.4465 34.0902 44.1607 -47.8422 -45.172 -71.8841 -199.441 42.2552 PRESSAVG: 6521000 -15.9214 27.6916 -27.8235 27.6916 -2.15777 -4.99905 -27.8235 -4.99903 37.7948 GPRESSAVG: 6521000 -15.9731 27.7581 -27.5121 27.7691 -1.9625 -4.76959 -27.7344 -5.16012 37.7582 TIMING: 6521000 CPU: 16961.2, 0.00262836/step Wall: 16961.2, 0.00262836/step, 2.54002 hours remaining, 211.871094 MB of memory in use. ENERGY: 6521000 631.0017 1809.2896 1723.9960 97.2119 -212650.0615 18370.2049 0.0000 0.0000 34333.8752 -155684.4823 297.7612 -190018.3575 -155592.5493 299.1552 -54.9713 -26.7257 560693.9011 6.5719 6.6075 PRESSURE: 6522000 448.391 -50.6209 -180.956 -50.6215 252.869 57.615 -180.956 57.615 53.5074 GPRESSURE: 6522000 397.844 9.86153 -225.397 -116.849 308.042 -79.6121 -174.98 125.847 138.226 PRESSAVG: 6522000 -30.1235 -31.4601 -0.803416 -31.4601 28.4649 -15.8018 -0.803421 -15.8018 16.9506 GPRESSAVG: 6522000 -30.4685 -31.0136 -0.721553 -31.4827 28.527 -15.8154 -0.507854 -16.2875 16.9669 TIMING: 6522000 CPU: 16963.8, 0.00256441/step Wall: 16963.8, 0.00256441/step, 2.47751 hours remaining, 211.871094 MB of memory in use. ENERGY: 6522000 620.3166 1827.3155 1743.2348 100.2572 -213224.2588 18769.7953 0.0000 0.0000 34690.6571 -155472.6822 300.8554 -190163.3394 -155372.4058 298.8289 251.5890 281.3707 558982.1348 5.0973 5.0085 PRESSURE: 6523000 -163.654 -133.118 22.8975 -133.117 152.575 143.62 22.8978 143.621 -171.584 GPRESSURE: 6523000 -133.232 -169.437 44.1132 -10.3225 193.236 83.7093 -13.9489 168.272 -153.671 PRESSAVG: 6523000 -14.6741 34.6654 14.5193 34.6654 2.02062 24.8877 14.5193 24.8878 4.61945 GPRESSAVG: 6523000 -14.128 34.3901 14.2887 34.8682 1.73417 24.4629 14.501 25.4503 4.46515 TIMING: 6523000 CPU: 16966.4, 0.00256994/step Wall: 16966.4, 0.00256994/step, 2.48213 hours remaining, 211.871094 MB of memory in use. ENERGY: 6523000 640.7696 1834.5278 1733.0770 102.4990 -212135.9445 18086.8605 0.0000 0.0000 34313.3640 -155424.8467 297.5833 -189738.2106 -155328.4607 299.4111 -60.8876 -31.2222 559946.1474 -2.6780 -2.6429 PRESSURE: 6524000 -218.998 -95.3685 -48.2256 -95.3665 -202.477 2.5034 -48.2251 2.50246 -87.344 GPRESSURE: 6524000 -171.625 -65.4787 46.2901 -104.799 -175.397 -15.43 -111.61 16.8534 -58.2475 PRESSAVG: 6524000 -26.1269 16.7551 21.1811 16.7551 0.701577 -10.591 21.1811 -10.591 30.3 GPRESSAVG: 6524000 -26.0587 16.6723 21.6543 17.0604 0.661975 -10.3549 20.874 -10.6579 30.2254 TIMING: 6524000 CPU: 16968.9, 0.00256758/step Wall: 16968.9, 0.00256758/step, 2.47915 hours remaining, 211.871094 MB of memory in use. ENERGY: 6524000 606.4830 1746.3893 1752.8041 107.6996 -212015.4736 17992.4874 0.0000 0.0000 34718.1078 -155091.5023 301.0934 -189809.6101 -154995.1573 299.4688 -169.6065 -135.0895 560716.4734 1.6249 1.6096 LDB: ============= START OF LOAD BALANCING ============== 16973 LDB: ============== END OF LOAD BALANCING =============== 16973 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16973 LDB: ============= START OF LOAD BALANCING ============== 16973.2 LDB: Largest compute 5842 load 0.022567 is 18.9% of average load 0.119259 LDB: Average compute 0.001344 is 1.1% of average load 0.119259 LDB: TIME 16973.2 LOAD: AVG 0.119259 MAX 0.165832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 16973.2 LOAD: AVG 0.119259 MAX 0.165832 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 16973.2 LOAD: AVG 0.119259 MAX 0.165832 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16973.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16973.2 WRITING VELOCITIES TO RESTART FILE AT STEP 6525000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6525000 WRITING COORDINATES TO RESTART FILE AT STEP 6525000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6525000 -7.30615 279.286 202.841 279.286 -36.3957 -39.0483 202.84 -39.0493 -333.461 GPRESSURE: 6525000 23.3266 258.685 222.062 284.289 6.29272 -59.5915 163.569 -71.1203 -305.134 PRESSAVG: 6525000 -16.1171 12.3687 39.8081 12.3687 14.3761 6.95873 39.808 6.95874 12.1291 GPRESSAVG: 6525000 -16.1841 12.0968 40.0801 12.3959 14.5796 6.77054 39.9471 7.22485 12.1095 TIMING: 6525000 CPU: 16971.5, 0.00259943/step Wall: 16971.5, 0.00259943/step, 2.50917 hours remaining, 211.554688 MB of memory in use. ENERGY: 6525000 594.0451 1839.9823 1723.8064 100.5040 -212136.2489 18058.8139 0.0000 0.0000 34495.1977 -155323.8995 299.1602 -189819.0972 -155224.9920 299.9388 -125.7209 -91.8381 562654.0690 3.4627 3.5017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6525000 PRESSURE: 6526000 22.5472 113.485 70.5573 113.484 335.899 26.8429 70.5564 26.8436 45.4456 GPRESSURE: 6526000 41.4537 12.9761 149.589 101.055 331.171 68.576 -7.37588 -69.077 137.956 PRESSAVG: 6526000 -19.9034 32.7438 13.3993 32.7438 14.9053 0.245609 13.3993 0.245594 -3.68701 GPRESSAVG: 6526000 -19.811 32.9725 12.9767 32.6601 14.7425 0.770597 13.3978 -0.278847 -3.88727 TIMING: 6526000 CPU: 16974.1, 0.00255867/step Wall: 16974.1, 0.00255867/step, 2.46912 hours remaining, 211.554688 MB of memory in use. ENERGY: 6526000 605.0766 1843.5524 1722.8089 102.5776 -212376.5027 18419.6963 0.0000 0.0000 34426.0791 -155256.7117 298.5608 -189682.7909 -155157.5914 299.3208 134.6307 170.1936 561473.5302 -2.8950 -2.9852 PRESSURE: 6527000 -198.946 45.4001 11.6556 45.4001 17.6749 39.4531 11.6544 39.4537 -150.557 GPRESSURE: 6527000 -115.665 12.0712 -14.1847 166.138 73.7484 57.3158 -46.4221 -53.6377 -193.711 PRESSAVG: 6527000 -17.89 42.9508 15.9822 42.9508 21.0598 -17.1762 15.9822 -17.1762 -7.33591 GPRESSAVG: 6527000 -17.6406 42.9879 15.8089 42.8359 20.9159 -18.2899 15.9792 -16.5304 -7.42429 TIMING: 6527000 CPU: 16976.7, 0.00257667/step Wall: 16976.7, 0.00257667/step, 2.48577 hours remaining, 211.554688 MB of memory in use. ENERGY: 6527000 629.2974 1766.4817 1723.0483 111.0525 -212406.6967 18090.2566 0.0000 0.0000 34549.3292 -155537.2310 299.6297 -190086.5602 -155443.5354 298.6564 -110.6096 -78.5426 561779.4315 -1.3887 -1.3830 PRESSURE: 6528000 -33.3105 -190.192 -25.9224 -190.193 -30.769 190.211 -25.9229 190.211 -135.767 GPRESSURE: 6528000 3.4232 -39.6117 -8.35792 -239.253 36.3381 198.133 -8.24369 207.242 -142.656 PRESSAVG: 6528000 23.6849 14.2497 -9.48746 14.2497 -35.5806 10.5365 -9.48741 10.5365 3.87937 GPRESSAVG: 6528000 23.643 14.288 -9.37321 14.7742 -35.7261 10.936 -9.26309 10.5152 3.82696 TIMING: 6528000 CPU: 16979.2, 0.00256719/step Wall: 16979.2, 0.00256719/step, 2.47591 hours remaining, 211.554688 MB of memory in use. ENERGY: 6528000 598.1321 1782.1905 1730.0162 91.5049 -211770.9930 17908.3919 0.0000 0.0000 34361.1209 -155299.6366 297.9975 -189660.7575 -155206.9703 298.6472 -66.6155 -34.2982 562324.3156 -2.6721 -2.7521 LDB: ============= START OF LOAD BALANCING ============== 16983.3 LDB: ============== END OF LOAD BALANCING =============== 16983.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16983.3 LDB: ============= START OF LOAD BALANCING ============== 16983.5 LDB: Largest compute 5842 load 0.021376 is 17.9% of average load 0.119238 LDB: Average compute 0.001345 is 1.1% of average load 0.119238 LDB: TIME 16983.5 LOAD: AVG 0.119238 MAX 0.165981 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 16983.5 LOAD: AVG 0.119238 MAX 0.165981 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 16983.5 LOAD: AVG 0.119238 MAX 0.165981 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 16983.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16983.5 PRESSURE: 6529000 55.6105 110.389 -124.239 110.39 97.5413 117.485 -124.24 117.486 20.8851 GPRESSURE: 6529000 135.757 110.873 -134.035 90.2815 62.8707 106.481 -62.408 171.183 69.2843 PRESSAVG: 6529000 -15.9985 -7.95968 16.2159 -7.95968 24.416 10.8569 16.2159 10.8569 -12.974 GPRESSAVG: 6529000 -15.7071 -8.13093 16.2824 -8.18259 24.4181 11.1054 16.3985 10.4816 -13.1163 TIMING: 6529000 CPU: 16981.8, 0.00258008/step Wall: 16981.8, 0.00258008/step, 2.48763 hours remaining, 212.839844 MB of memory in use. ENERGY: 6529000 597.4957 1827.8084 1721.8333 104.8479 -212572.5542 18301.9318 0.0000 0.0000 34422.7250 -155595.9122 298.5317 -190018.6372 -155511.8294 298.9564 58.0123 89.3040 560417.3687 -1.5188 -1.4684 WRITING COORDINATES TO DCD FILE MD.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: 6530000 -110.904 47.7074 -149.635 47.708 79.3624 -90.9174 -149.635 -90.9172 25.9824 GPRESSURE: 6530000 -82.8509 16.4793 -139.032 81.3651 99.2215 -97.9511 -64.9207 1.85121 66.6834 PRESSAVG: 6530000 -20.4139 7.77161 21.1282 7.77158 10.0559 -1.89514 21.1282 -1.89515 27.4288 GPRESSAVG: 6530000 -20.5597 7.7249 20.9624 7.94952 9.97857 -2.24164 21.3446 -1.85395 27.6381 TIMING: 6530000 CPU: 16984.4, 0.00258341/step Wall: 16984.4, 0.00258341/step, 2.49012 hours remaining, 213.164062 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: 6530000 582.3986 1777.0717 1705.5078 102.7536 -212310.7315 18246.4781 0.0000 0.0000 34412.5218 -155483.9999 298.4432 -189896.5217 -155387.9199 298.7411 -1.8532 27.6846 563115.8639 5.6903 5.6857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6530000 PRESSURE: 6531000 -170.886 29.6195 -137.051 29.6188 -223.211 45.7112 -137.052 45.7125 -169.365 GPRESSURE: 6531000 -69.4784 -26.5906 -230.001 -12.9496 -228.648 -55.2199 -92.0168 63.8192 -171.971 PRESSAVG: 6531000 -14.346 0.811603 -2.79612 0.811607 -9.32597 5.34838 -2.79612 5.34837 13.5298 GPRESSAVG: 6531000 -14.6829 0.576003 -2.93376 0.546744 -9.15143 5.6593 -3.16335 5.75692 13.4734 TIMING: 6531000 CPU: 16987, 0.00257462/step Wall: 16987, 0.00257462/step, 2.48093 hours remaining, 213.164062 MB of memory in use. ENERGY: 6531000 577.0546 1769.6557 1699.5580 89.2479 -212137.8683 18060.9026 0.0000 0.0000 34580.4826 -155360.9669 299.8999 -189941.4494 -155266.5689 298.4803 -187.8210 -156.6994 562462.0023 -3.3807 -3.4537 PRESSURE: 6532000 -99.2648 -84.4901 141.156 -84.4902 171.031 186.053 141.156 186.051 -92.7312 GPRESSURE: 6532000 -60.6941 -84.5002 129.274 1.20455 220.95 252.355 147.55 167.298 -91.2088 PRESSAVG: 6532000 -45.7519 -12.5313 -8.01817 -12.5313 62.1847 34.3805 -8.01817 34.3805 -7.51816 GPRESSAVG: 6532000 -45.4401 -12.5678 -8.03832 -12.0507 62.283 34.2284 -8.04066 34.7847 -7.92253 TIMING: 6532000 CPU: 16989.6, 0.00257335/step Wall: 16989.6, 0.00257335/step, 2.479 hours remaining, 213.164062 MB of memory in use. ENERGY: 6532000 615.5491 1840.5093 1715.5454 108.7531 -212329.7576 18383.3049 0.0000 0.0000 34560.9909 -155105.1050 299.7308 -189666.0958 -155008.7378 299.4496 -6.9883 23.0157 563328.5717 2.9716 2.9735 LDB: ============= START OF LOAD BALANCING ============== 16993.6 LDB: ============== END OF LOAD BALANCING =============== 16993.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16993.6 LDB: ============= START OF LOAD BALANCING ============== 16993.8 LDB: Largest compute 5842 load 0.022360 is 18.7% of average load 0.119276 LDB: Average compute 0.001344 is 1.1% of average load 0.119276 LDB: TIME 16993.9 LOAD: AVG 0.119276 MAX 0.165204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 16993.9 LOAD: AVG 0.119276 MAX 0.165204 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 16993.9 LOAD: AVG 0.119276 MAX 0.165204 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 16993.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16993.9 PRESSURE: 6533000 163.956 4.37715 -230.653 4.37706 76.1727 -141.864 -230.653 -141.865 419.715 GPRESSURE: 6533000 143.061 -16.4493 -127.101 -8.94471 112.818 -220.798 -199.593 -101.278 484.622 PRESSAVG: 6533000 17.7865 -5.38385 32.8883 -5.38389 -7.80904 -14.4641 32.8883 -14.464 -9.50302 GPRESSAVG: 6533000 17.7938 -5.59239 33.2775 -5.74494 -7.98773 -14.385 32.8504 -14.8541 -9.21207 TIMING: 6533000 CPU: 16992.1, 0.00258365/step Wall: 16992.1, 0.00258365/step, 2.4882 hours remaining, 210.273438 MB of memory in use. ENERGY: 6533000 592.4301 1757.9114 1724.6327 94.0309 -212276.5711 18550.7431 0.0000 0.0000 34331.6215 -155225.2014 297.7416 -189556.8229 -155126.5271 299.1729 219.9479 246.8338 561947.3541 0.1581 0.1980 PRESSURE: 6534000 -33.9747 -120.18 71.1674 -120.181 -173.764 -29.3443 71.1678 -29.3441 -173.849 GPRESSURE: 6534000 36.8876 -80.5757 86.855 -125.475 -156.725 21.4612 63.242 12.0089 -163.642 PRESSAVG: 6534000 10.9392 8.63126 38.9736 8.63121 16.9672 5.85249 38.9736 5.85249 -11.5249 GPRESSAVG: 6534000 10.7066 8.59901 38.9859 8.90358 16.9935 6.17118 38.9789 5.95217 -11.6015 TIMING: 6534000 CPU: 16994.7, 0.00257137/step Wall: 16994.7, 0.00257137/step, 2.47565 hours remaining, 210.476562 MB of memory in use. ENERGY: 6534000 595.7247 1777.6350 1698.3617 110.8090 -211730.7534 17955.5716 0.0000 0.0000 34394.8492 -155197.8022 298.2900 -189592.6514 -155100.3166 299.6390 -127.1958 -94.4930 562230.1981 5.4605 5.3662 WRITING COORDINATES TO DCD FILE MD.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: 6535000 130.653 60.3705 -181.658 60.3708 178.303 -57.9353 -181.657 -57.9346 4.41686 GPRESSURE: 6535000 172.039 2.63708 -131.554 115.683 252.207 -40.5396 -124.596 -102.662 -20.7802 PRESSAVG: 6535000 26.5218 -45.9231 -5.65694 -45.9231 -19.7682 30.8253 -5.65693 30.8253 25.0125 GPRESSAVG: 6535000 26.903 -45.6352 -5.51128 -45.9902 -19.9174 30.1478 -5.83641 30.8506 24.8316 TIMING: 6535000 CPU: 16997.3, 0.0026285/step Wall: 16997.3, 0.0026285/step, 2.52993 hours remaining, 210.476562 MB of memory in use. ENERGY: 6535000 609.0334 1819.1269 1725.5202 105.3373 -212493.5394 18549.0106 0.0000 0.0000 34378.3465 -155307.1646 298.1468 -189685.5111 -155225.4335 299.7736 104.4578 134.4884 560528.4254 10.5887 10.6057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6535000 PRESSURE: 6536000 87.0952 70.5142 104.98 70.5135 -19.2672 -85.5552 104.98 -85.5561 -158.371 GPRESSURE: 6536000 131.117 20.7561 105.521 13.5346 -31.3502 -104.446 61.2656 -56.9786 -89.466 PRESSAVG: 6536000 9.33526 1.77966 -0.499143 1.77966 8.82252 9.25525 -0.4991 9.2553 -13.0534 GPRESSAVG: 6536000 9.33623 1.59432 -0.844786 1.66428 8.68131 9.51518 -0.626782 9.36803 -12.9099 TIMING: 6536000 CPU: 16999.9, 0.00258702/step Wall: 16999.9, 0.00258702/step, 2.48929 hours remaining, 210.476562 MB of memory in use. ENERGY: 6536000 558.6926 1778.4022 1734.3948 91.4722 -212033.5008 18092.7266 0.0000 0.0000 34396.0551 -155381.7574 298.3004 -189777.8124 -155295.4581 299.0715 -30.1811 3.4335 561930.2307 1.7015 1.7025 LDB: ============= START OF LOAD BALANCING ============== 17004 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17004 LDB: =============== DONE WITH MIGRATION ================ 17004 LDB: ============= START OF LOAD BALANCING ============== 17004.2 LDB: Largest compute 5842 load 0.023280 is 19.5% of average load 0.119298 LDB: Average compute 0.001342 is 1.1% of average load 0.119298 LDB: TIME 17004.2 LOAD: AVG 0.119298 MAX 0.165907 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 17004.2 LOAD: AVG 0.119298 MAX 0.165907 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 17004.2 LOAD: AVG 0.119298 MAX 0.165907 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: ============== END OF LOAD BALANCING =============== 17004.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17004.2 PRESSURE: 6537000 60.0123 -88.2118 -18.8517 -88.2119 79.8415 -3.49478 -18.8513 -3.49393 296.868 GPRESSURE: 6537000 107.192 -76.7196 38.546 -11.5081 77.178 -52.9865 -55.0735 -1.81393 347.438 PRESSAVG: 6537000 11.8603 3.95538 34.6677 3.95539 -11.273 -15.6757 34.6677 -15.6757 22.1456 GPRESSAVG: 6537000 11.8656 4.38641 34.9029 4.22761 -11.3326 -15.8409 34.7273 -15.7881 22.2315 TIMING: 6537000 CPU: 17002.5, 0.00257903/step Wall: 17002.5, 0.00257903/step, 2.48089 hours remaining, 210.785156 MB of memory in use. ENERGY: 6537000 588.8132 1770.4550 1707.9539 100.9069 -212402.5463 18462.5902 0.0000 0.0000 34343.1323 -155428.6948 297.8415 -189771.8270 -155348.1106 299.1479 145.5741 177.2695 559913.4484 7.5777 7.5882 PRESSURE: 6538000 -187.348 58.2576 -38.8988 58.2578 -82.4469 97.0983 -38.8994 97.0982 -63.1801 GPRESSURE: 6538000 -162.095 139.201 -50.7543 39.7556 -33.0832 108.521 18.0109 34.2388 -24.4239 PRESSAVG: 6538000 11.8328 -9.9024 20.3178 -9.90237 -26.8936 -10.6982 20.3178 -10.6982 1.75709 GPRESSAVG: 6538000 11.7204 -10.7887 20.9593 -9.77125 -27.0805 -10.2831 20.0833 -11.0112 2.03518 TIMING: 6538000 CPU: 17005.1, 0.00256903/step Wall: 17005.1, 0.00256903/step, 2.47055 hours remaining, 210.785156 MB of memory in use. ENERGY: 6538000 623.4629 1768.6955 1739.8166 106.0929 -212053.0662 18011.2442 0.0000 0.0000 34660.0210 -155143.7332 300.5897 -189803.7542 -155045.6301 299.0449 -110.9917 -73.2008 561169.1256 -4.4346 -4.4417 PRESSURE: 6539000 176.711 13.1377 -21.7275 13.1379 65.6088 -212.873 -21.7274 -212.873 6.06066 GPRESSURE: 6539000 183.907 20.2003 1.44557 -47.5032 138.727 -178.711 -25.7836 -229.787 23.9073 PRESSAVG: 6539000 -3.34353 3.69961 -39.0343 3.6996 -10.4905 5.32987 -39.0343 5.32993 16.7301 GPRESSAVG: 6539000 -3.10039 3.86433 -39.3347 3.57313 -10.4216 5.15038 -38.912 5.83349 16.4541 TIMING: 6539000 CPU: 17007.6, 0.00257631/step Wall: 17007.6, 0.00257631/step, 2.47683 hours remaining, 210.785156 MB of memory in use. ENERGY: 6539000 611.2573 1774.8756 1712.4312 97.9863 -212063.5378 18249.7378 0.0000 0.0000 34517.4073 -155099.8423 299.3529 -189617.2496 -155011.6063 299.7820 82.7936 115.5140 561066.4668 0.9654 0.9774 PRESSURE: 6540000 233.957 112.962 192.691 112.962 141.018 -29.6777 192.691 -29.6784 131.854 GPRESSURE: 6540000 278.325 160.984 133.887 84.4856 175.213 83.2902 208.406 -49.2801 162.539 PRESSAVG: 6540000 -27.9853 0.95754 -13.7359 0.957527 27.7859 -21.4824 -13.7359 -21.4823 10.433 GPRESSAVG: 6540000 -28.1773 1.23157 -13.5826 1.091 27.6756 -21.3759 -13.9429 -21.505 10.5028 TIMING: 6540000 CPU: 17010.2, 0.0025778/step Wall: 17010.2, 0.0025778/step, 2.47756 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: 6540000 615.2591 1687.1821 1728.8576 113.7473 -212586.0579 18683.8646 0.0000 0.0000 34587.2377 -155169.9095 299.9585 -189757.1473 -155072.4593 299.9318 168.9432 205.3589 562775.9144 3.4112 3.3337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6540000 WRITING COORDINATES TO DCD FILE MD.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 ============== 17014.4 LDB: ============== END OF LOAD BALANCING =============== 17014.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17014.4 LDB: ============= START OF LOAD BALANCING ============== 17014.6 LDB: Largest compute 5842 load 0.023133 is 19.4% of average load 0.119231 LDB: Average compute 0.001347 is 1.1% of average load 0.119231 LDB: TIME 17014.6 LOAD: AVG 0.119231 MAX 0.16628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 17014.6 LOAD: AVG 0.119231 MAX 0.16628 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 17014.6 LOAD: AVG 0.119231 MAX 0.16628 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 17014.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17014.7 PRESSURE: 6541000 -54.7762 -151.079 7.11398 -151.08 -165.209 66.1947 7.11436 66.1951 -339.584 GPRESSURE: 6541000 -36.2553 -183.643 97.8441 -119.56 -158.988 79.1163 -62.2994 58.6593 -280.619 PRESSAVG: 6541000 18.3846 27.5993 -3.44779 27.5993 9.27586 6.43114 -3.44777 6.43116 -16.704 GPRESSAVG: 6541000 18.4141 27.4831 -3.79331 27.3279 9.50768 6.36365 -3.27555 6.07926 -16.8069 TIMING: 6541000 CPU: 17012.9, 0.00270797/step Wall: 17012.9, 0.00270797/step, 2.60191 hours remaining, 212.324219 MB of memory in use. ENERGY: 6541000 611.7878 1783.3502 1737.5378 113.9597 -211975.1806 17880.1298 0.0000 0.0000 34436.2201 -155412.1952 298.6488 -189848.4153 -155310.8961 299.9637 -186.5229 -158.6207 561146.1028 3.6522 3.7050 PRESSURE: 6542000 129.79 -53.2734 -24.5217 -53.2733 -6.47001 24.9112 -24.5198 24.9107 12.3438 GPRESSURE: 6542000 106.679 -113.459 23.6369 -51.4387 82.7758 36.3648 -48.1864 93.8534 52.9129 PRESSAVG: 6542000 -15.7939 18.2807 4.10248 18.2807 4.86883 1.0268 4.10248 1.02682 11.943 GPRESSAVG: 6542000 -15.553 18.2495 3.94649 17.9544 4.67449 1.06741 3.82439 1.42331 11.9528 TIMING: 6542000 CPU: 17015.5, 0.00257617/step Wall: 17015.5, 0.00257617/step, 2.47456 hours remaining, 212.527344 MB of memory in use. ENERGY: 6542000 579.1928 1788.1986 1722.5541 113.6204 -212459.6789 18386.6809 0.0000 0.0000 34629.7382 -155239.6939 300.3270 -189869.4321 -155142.3892 299.1469 45.2212 80.7893 561544.8476 0.3393 0.3581 PRESSURE: 6543000 61.322 -117.628 -126.132 -117.628 -115.699 -71.5854 -126.133 -71.5864 29.1209 GPRESSURE: 6543000 76.0966 -149.883 -44.4174 -46.2006 -136.196 -53.3155 -129.954 -58.5373 133.112 PRESSAVG: 6543000 -32.249 12.0386 -33.2516 12.0386 28.6575 -0.896259 -33.2517 -0.89621 12.7878 GPRESSAVG: 6543000 -32.2533 11.9234 -33.2872 12.4107 28.7968 -0.696274 -32.9946 -0.772936 12.8434 TIMING: 6543000 CPU: 17018.1, 0.00256042/step Wall: 17018.1, 0.00256042/step, 2.45871 hours remaining, 212.527344 MB of memory in use. ENERGY: 6543000 599.0511 1775.0269 1705.9870 94.0854 -212074.9598 18174.4636 0.0000 0.0000 34745.6502 -154980.6955 301.3323 -189726.3457 -154880.7473 299.9580 -8.4185 24.3375 562774.5056 3.0654 3.1290 PRESSURE: 6544000 -200.381 82.6728 -141.101 82.6731 -152.742 -122.328 -141.102 -122.33 -34.9446 GPRESSURE: 6544000 -153.202 64.7153 -126.194 53.7724 -111.521 -122.664 -156.065 -73.158 -26.126 PRESSAVG: 6544000 17.1618 0.804477 -11.371 0.80448 -19.1481 4.98044 -11.3709 4.98038 -7.0805 GPRESSAVG: 6544000 17.3427 1.59947 -11.4128 0.872225 -19.1612 5.09733 -11.7556 4.31135 -7.36978 TIMING: 6544000 CPU: 17020.6, 0.00256352/step Wall: 17020.6, 0.00256352/step, 2.46098 hours remaining, 212.527344 MB of memory in use. ENERGY: 6544000 576.8563 1834.1465 1738.6004 97.0143 -212105.8668 17996.0285 0.0000 0.0000 34735.1677 -155128.0531 301.2414 -189863.2208 -155025.3022 300.3763 -129.3556 -96.9494 563974.9144 -3.0223 -3.0627 LDB: ============= START OF LOAD BALANCING ============== 17024.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17024.7 LDB: =============== DONE WITH MIGRATION ================ 17024.7 LDB: ============= START OF LOAD BALANCING ============== 17024.9 LDB: Largest compute 5842 load 0.022436 is 18.8% of average load 0.119208 LDB: Average compute 0.001346 is 1.1% of average load 0.119208 LDB: TIME 17024.9 LOAD: AVG 0.119208 MAX 0.166676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.719 MB LDB: TIME 17024.9 LOAD: AVG 0.119208 MAX 0.166676 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: TIME 17024.9 LOAD: AVG 0.119208 MAX 0.166676 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: ============== END OF LOAD BALANCING =============== 17024.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17024.9 PRESSURE: 6545000 -98.9644 -2.21794 48.1366 -2.21865 -91.3072 -109.937 48.136 -109.936 -71.804 GPRESSURE: 6545000 -72.1425 15.3894 74.4285 -33.1505 -42.3146 -99.4634 5.50805 -91.412 -47.3446 PRESSAVG: 6545000 17.5184 16.666 -20.3234 16.666 -33.8887 1.79926 -20.3234 1.79925 -2.45709 GPRESSAVG: 6545000 17.2636 16.3389 -20.1165 16.6841 -33.8524 2.2465 -20.1282 1.6915 -2.4731 TIMING: 6545000 CPU: 17023.2, 0.00258519/step Wall: 17023.2, 0.00258519/step, 2.48107 hours remaining, 210.273438 MB of memory in use. ENERGY: 6545000 651.2670 1804.1902 1716.9481 98.9620 -212729.5877 18320.2004 0.0000 0.0000 34692.4698 -155445.5502 300.8711 -190138.0200 -155353.9075 299.8965 -87.3585 -53.9339 562473.0784 -6.2758 -6.3540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6545000 WRITING COORDINATES TO DCD FILE MD.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 -118.376 186.78 -75.0829 186.78 88.2073 -224.526 -75.0823 -224.527 29.8456 GPRESSURE: 6546000 -124.56 142.175 -3.33491 130.72 147.804 -297.718 -108.13 -81.5487 76.1395 PRESSAVG: 6546000 -28.5802 -51.2604 6.14986 -51.2605 11.2436 13.2968 6.14986 13.2968 28.0411 GPRESSAVG: 6546000 -28.4214 -51.4153 6.64935 -51.0707 11.2285 12.7595 5.89737 13.3361 27.7843 TIMING: 6546000 CPU: 17025.8, 0.00258873/step Wall: 17025.8, 0.00258873/step, 2.48374 hours remaining, 210.476562 MB of memory in use. ENERGY: 6546000 657.8467 1783.6828 1711.1944 93.7099 -212354.4628 18333.6383 0.0000 0.0000 34440.8575 -155333.5332 298.6890 -189774.3906 -155244.7568 299.4324 -0.1077 33.1279 562184.5441 3.5682 3.5305 PRESSURE: 6547000 -45.4686 -34.4576 154.196 -34.4574 -160.72 25.7139 154.196 25.7155 117.323 GPRESSURE: 6547000 -13.9018 1.81959 155.546 -73.1925 -121.438 -46.3486 134.4 66.691 142.918 PRESSAVG: 6547000 24.5185 22.1978 17.0794 22.1978 -3.29887 -22.035 17.0794 -22.0349 -11.3821 GPRESSAVG: 6547000 24.6542 22.569 16.8013 22.0619 -3.7416 -22.3041 17.1082 -21.929 -11.1124 TIMING: 6547000 CPU: 17028.4, 0.00256791/step Wall: 17028.4, 0.00256791/step, 2.46305 hours remaining, 210.476562 MB of memory in use. ENERGY: 6547000 622.1552 1818.9472 1733.7540 87.4969 -212217.6744 18278.6371 0.0000 0.0000 34243.2519 -155433.4322 296.9752 -189676.6840 -155348.7647 298.5365 -29.6217 2.5263 562807.5317 3.2792 3.2667 PRESSURE: 6548000 133.154 -144.022 -16.7687 -144.023 33.8063 -73.1119 -16.7696 -73.1117 8.22277 GPRESSURE: 6548000 132.332 -57.9546 -148.712 -257.247 66.5864 -109.983 -41.9333 -153.064 67.1836 PRESSAVG: 6548000 -6.8943 -1.41258 6.1401 -1.41262 -16.2593 -13.2938 6.14009 -13.2939 9.37923 GPRESSAVG: 6548000 -6.97445 -1.62293 6.43729 -1.63272 -16.0957 -13.062 6.54436 -13.2603 9.04525 TIMING: 6548000 CPU: 17030.9, 0.00256722/step Wall: 17030.9, 0.00256722/step, 2.46168 hours remaining, 210.476562 MB of memory in use. ENERGY: 6548000 591.8758 1793.1523 1696.0416 84.8450 -212343.8253 18250.7640 0.0000 0.0000 34390.8096 -155536.3371 298.2549 -189927.1467 -155444.7510 299.0193 58.3945 88.7005 560731.2189 -4.5915 -4.6750 LDB: ============= START OF LOAD BALANCING ============== 17035 LDB: ============== END OF LOAD BALANCING =============== 17035 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17035 LDB: ============= START OF LOAD BALANCING ============== 17035.2 LDB: Largest compute 5842 load 0.020446 is 17.1% of average load 0.119245 LDB: Average compute 0.001343 is 1.1% of average load 0.119245 LDB: TIME 17035.2 LOAD: AVG 0.119245 MAX 0.166982 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.836 MB LDB: TIME 17035.2 LOAD: AVG 0.119245 MAX 0.166982 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.855 MB LDB: TIME 17035.2 LOAD: AVG 0.119245 MAX 0.166982 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.855 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17035.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17035.3 PRESSURE: 6549000 -220.736 34.0355 -14.219 34.036 -11.5929 -128.102 -14.2198 -128.102 3.53732 GPRESSURE: 6549000 -143.026 29.4485 26.5788 -62.7471 14.5633 -163.837 -35.9254 -140.303 6.6104 PRESSAVG: 6549000 -53.6867 -1.06805 13.666 -1.06805 31.9748 -25.7528 13.666 -25.7528 17.2035 GPRESSAVG: 6549000 -54.0453 -1.14195 13.8536 -1.11385 32.2045 -25.9711 13.1164 -25.4731 17.3783 TIMING: 6549000 CPU: 17033.5, 0.00259038/step Wall: 17033.5, 0.00259038/step, 2.48316 hours remaining, 212.898438 MB of memory in use. ENERGY: 6549000 617.5832 1794.4286 1700.1105 98.8889 -212116.3011 18256.9722 0.0000 0.0000 34500.8685 -155147.4490 299.2094 -189648.3175 -155043.0599 298.7829 -76.2638 -40.6176 562321.5569 -1.5028 -1.4875 PRESSURE: 6550000 -335.394 -61.1358 53.1238 -61.1369 129.813 -1.14974 53.1242 -1.14949 -29.4887 GPRESSURE: 6550000 -322.304 -140.6 64.1153 1.77638 201.944 46.9368 49.3449 -1.51829 -18.8795 PRESSAVG: 6550000 34.192 -5.56865 9.02072 -5.56865 8.58348 4.68202 9.02068 4.68206 -29.7076 GPRESSAVG: 6550000 34.3144 -5.1862 8.29475 -5.33928 7.92277 4.89473 9.39289 4.58888 -29.2911 TIMING: 6550000 CPU: 17036.1, 0.00257412/step Wall: 17036.1, 0.00257412/step, 2.46686 hours remaining, 212.898438 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: 6550000 591.0403 1818.2783 1721.1007 97.3579 -212377.7561 18309.5740 0.0000 0.0000 34302.4958 -155537.9092 297.4890 -189840.4049 -155445.9842 299.6273 -78.3564 -46.4131 563112.2037 4.3560 4.3153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6550000 WRITING COORDINATES TO DCD FILE MD.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 -248.967 34.7924 -3.86848 34.7921 -64.4958 -60.5045 -3.8682 -60.5046 -195.183 GPRESSURE: 6551000 -231.716 -10.7911 15.2953 0.868093 -11.482 19.394 -0.0625492 -115.68 -169.549 PRESSAVG: 6551000 -2.22047 6.78573 -9.47983 6.78571 11.4544 10.8672 -9.47982 10.8673 5.1107 GPRESSAVG: 6551000 -1.90953 6.32283 -8.93702 6.75272 11.5852 10.879 -10.0643 11.003 4.78981 TIMING: 6551000 CPU: 17038.7, 0.0026294/step Wall: 17038.7, 0.0026294/step, 2.51911 hours remaining, 212.898438 MB of memory in use. ENERGY: 6551000 588.8201 1749.8310 1718.0790 92.9469 -212288.1029 18165.5822 0.0000 0.0000 34394.7354 -155578.1081 298.2890 -189972.8435 -155484.0562 298.4685 -169.5486 -137.5824 562621.1068 4.7815 4.8218 PRESSURE: 6552000 70.0426 -81.5151 18.5311 -81.5155 -44.3005 -113.44 18.5311 -113.439 112.396 GPRESSURE: 6552000 43.5418 77.0028 -14.3803 -64.0222 73.1512 -96.5249 2.22093 -128.883 111.161 PRESSAVG: 6552000 19.9299 -10.8873 -36.0031 -10.8874 8.64687 11.3728 -36.0032 11.3728 -26.6339 GPRESSAVG: 6552000 19.8979 -10.7893 -36.1478 -11.222 8.81638 11.3245 -35.4151 11.3704 -26.686 TIMING: 6552000 CPU: 17041.3, 0.0025624/step Wall: 17041.3, 0.0025624/step, 2.45421 hours remaining, 212.898438 MB of memory in use. ENERGY: 6552000 611.3176 1801.4027 1727.0223 107.9497 -212591.3600 18431.2693 0.0000 0.0000 34556.2066 -155356.1919 299.6893 -189912.3985 -155265.4507 298.5836 46.0459 75.9513 562702.3828 0.6476 0.6761 LDB: ============= START OF LOAD BALANCING ============== 17045.3 LDB: ============== END OF LOAD BALANCING =============== 17045.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17045.3 LDB: ============= START OF LOAD BALANCING ============== 17045.6 LDB: Largest compute 5842 load 0.022004 is 18.5% of average load 0.119169 LDB: Average compute 0.001345 is 1.1% of average load 0.119169 LDB: TIME 17045.6 LOAD: AVG 0.119169 MAX 0.16612 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.41 MB LDB: TIME 17045.6 LOAD: AVG 0.119169 MAX 0.16612 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: TIME 17045.6 LOAD: AVG 0.119169 MAX 0.16612 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17045.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17045.6 PRESSURE: 6553000 -197.862 -35.9819 136.264 -35.9829 -297.777 26.7966 136.264 26.7963 -210.079 GPRESSURE: 6553000 -130.055 -49.0972 101.701 -61.7065 -297.572 74.8166 151.468 43.8242 -176.996 PRESSAVG: 6553000 0.905376 -14.2616 26.6209 -14.2616 1.39144 -42.3931 26.6209 -42.3931 11.6173 GPRESSAVG: 6553000 0.842788 -13.6697 26.7775 -14.4157 1.24705 -42.63 26.2932 -42.5484 11.9816 TIMING: 6553000 CPU: 17043.9, 0.00257567/step Wall: 17043.9, 0.00257567/step, 2.4662 hours remaining, 210.582031 MB of memory in use. ENERGY: 6553000 610.8631 1771.4116 1728.0149 105.7441 -211993.9579 17966.7969 0.0000 0.0000 34549.5223 -155261.6052 299.6314 -189811.1275 -155164.6364 299.2899 -235.2394 -201.5411 562161.5489 4.6380 4.6905 PRESSURE: 6554000 -272.321 -71.8494 46.0398 -71.8499 -173.631 33.8985 46.0394 33.899 148.658 GPRESSURE: 6554000 -201.219 -99.8167 -5.49319 -112.41 -199.893 75.4707 12.2784 48.4982 195.39 PRESSAVG: 6554000 25.5238 14.015 -43.331 14.015 -3.24287 3.71581 -43.331 3.71579 -11.2077 GPRESSAVG: 6554000 25.3834 13.765 -43.6044 14.1602 -3.09738 3.54736 -43.1462 4.1633 -10.9988 TIMING: 6554000 CPU: 17046.4, 0.0025724/step Wall: 17046.4, 0.0025724/step, 2.46236 hours remaining, 210.582031 MB of memory in use. ENERGY: 6554000 639.4812 1763.3786 1715.8332 105.2440 -212232.9905 18346.8925 0.0000 0.0000 34637.7772 -155024.3839 300.3968 -189662.1611 -154927.6663 299.9512 -99.0980 -68.5739 563800.1882 3.6911 3.7624 PRESSURE: 6555000 -122.394 94.3402 39.0103 94.3406 -244.198 82.6157 39.0097 82.6157 -112.642 GPRESSURE: 6555000 -121.316 63.9963 19.9796 159.71 -123.415 119.385 41.2112 110.707 -133.62 PRESSAVG: 6555000 32.0469 16.2799 -1.78564 16.2799 -13.2522 13.4837 -1.78564 13.4837 3.47017 GPRESSAVG: 6555000 32.2112 16.3782 -1.66449 16.4303 -13.2149 13.6182 -1.62411 13.3172 3.43682 TIMING: 6555000 CPU: 17049, 0.00256933/step Wall: 17049, 0.00256933/step, 2.45871 hours remaining, 210.582031 MB of memory in use. ENERGY: 6555000 611.4241 1756.8388 1722.4858 104.3778 -212309.5507 18078.7925 0.0000 0.0000 34563.7777 -155471.8541 299.7550 -190035.6317 -155371.8377 299.5226 -159.7447 -126.1168 560329.2395 7.4216 7.4777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6555000 WRITING COORDINATES TO DCD FILE MD.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 -21.2859 47.5354 -116.328 47.534 52.1149 -67.0139 -116.327 -67.0145 149.128 GPRESSURE: 6556000 53.6597 71.7187 -177.335 18.261 95.7573 -81.7121 -46.527 -37.9258 129.954 PRESSAVG: 6556000 -15.1351 12.85 -17.3875 12.8499 14.682 11.8095 -17.3875 11.8095 -2.54363 GPRESSAVG: 6556000 -15.2792 12.9231 -17.3281 13.101 14.7713 12.155 -17.7266 11.7481 -2.51739 TIMING: 6556000 CPU: 17051.6, 0.00260695/step Wall: 17051.6, 0.00260695/step, 2.49399 hours remaining, 210.582031 MB of memory in use. ENERGY: 6556000 632.2745 1812.5644 1705.2581 93.8850 -212634.0942 18441.5394 0.0000 0.0000 34643.1375 -155305.4352 300.4433 -189948.5727 -155216.4017 299.0404 59.9856 93.1236 562269.5762 -0.9989 -1.0084 LDB: ============= START OF LOAD BALANCING ============== 17055.7 LDB: ============== END OF LOAD BALANCING =============== 17055.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17055.7 LDB: ============= START OF LOAD BALANCING ============== 17055.9 LDB: Largest compute 5842 load 0.023464 is 19.7% of average load 0.119134 LDB: Average compute 0.001340 is 1.1% of average load 0.119134 LDB: TIME 17055.9 LOAD: AVG 0.119134 MAX 0.166776 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 17055.9 LOAD: AVG 0.119134 MAX 0.166776 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: TIME 17055.9 LOAD: AVG 0.119134 MAX 0.166776 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: ============== END OF LOAD BALANCING =============== 17055.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17055.9 PRESSURE: 6557000 -26.0722 -46.6529 -71.3939 -46.6532 161.235 101.506 -71.3938 101.504 64.8879 GPRESSURE: 6557000 0.451562 -107.986 -69.0378 -35.7756 189.926 83.8668 -54.4352 119.416 110.94 PRESSAVG: 6557000 -9.08613 15.5921 -4.92294 15.5921 15.3232 11.2547 -4.92292 11.2547 4.24401 GPRESSAVG: 6557000 -9.21842 15.631 -4.84178 15.6649 15.4043 11.2771 -4.75354 11.1831 4.17262 TIMING: 6557000 CPU: 17054.2, 0.00258175/step Wall: 17054.2, 0.00258175/step, 2.46916 hours remaining, 212.839844 MB of memory in use. ENERGY: 6557000 621.5736 1828.9529 1722.9096 101.8268 -212561.7338 18473.7846 0.0000 0.0000 34481.7316 -155330.9546 299.0435 -189812.6862 -155230.1955 299.4412 66.6837 100.4392 561749.9849 3.4937 3.4528 PRESSURE: 6558000 -56.1881 101.942 126.487 101.94 -58.9688 60.1234 126.488 60.125 30.5239 GPRESSURE: 6558000 38.8196 95.975 167.929 152.793 14.0335 19.1626 109.736 42.6271 -35.6687 PRESSAVG: 6558000 -5.27705 13.2282 26.9109 13.2283 12.6089 -5.24774 26.9109 -5.24774 8.12611 GPRESSAVG: 6558000 -5.26273 13.1977 26.4301 13.1131 12.4227 -5.51746 26.9013 -5.5208 8.18323 TIMING: 6558000 CPU: 17056.8, 0.00257444/step Wall: 17056.8, 0.00257444/step, 2.46145 hours remaining, 212.839844 MB of memory in use. ENERGY: 6558000 622.0834 1781.3827 1724.6677 111.4550 -212436.7997 18293.0208 0.0000 0.0000 34561.4128 -155342.7775 299.7345 -189904.1903 -155255.0880 299.0852 -28.2110 5.7281 562602.3464 5.1526 5.1144 PRESSURE: 6559000 124.283 59.4218 20.7226 59.4228 100.746 -39.7709 20.7227 -39.771 -253.798 GPRESSURE: 6559000 141.559 45.3637 62.7891 17.3683 185.988 -67.7089 53.6596 -49.7941 -272.087 PRESSAVG: 6559000 -17.9165 12.4675 10.0083 12.4674 -3.30314 3.01426 10.0083 3.0143 21.7212 GPRESSAVG: 6559000 -17.5896 12.7368 10.1121 12.3374 -3.22419 2.71412 10.0429 3.22111 21.4211 TIMING: 6559000 CPU: 17059.4, 0.00257636/step Wall: 17059.4, 0.00257636/step, 2.46257 hours remaining, 212.839844 MB of memory in use. ENERGY: 6559000 602.3325 1788.2887 1704.3224 90.2812 -212334.1494 18173.9736 0.0000 0.0000 34509.7685 -155465.1825 299.2866 -189974.9510 -155365.3519 298.9066 -9.5895 18.4868 561118.9051 0.1672 0.2024 PRESSURE: 6560000 170.171 -41.5753 57.5689 -41.5755 172.899 102.832 57.5687 102.833 -50.3211 GPRESSURE: 6560000 178.485 -36.1742 58.3119 -94.5737 212.815 66.3351 10.9894 110.979 3.3241 PRESSAVG: 6560000 -20.8413 -7.11461 -3.25864 -7.11463 4.72361 3.58149 -3.25866 3.5815 24.9033 GPRESSAVG: 6560000 -20.6355 -7.23258 -3.00303 -6.65277 4.59199 3.88438 -3.36433 3.73312 25.0276 TIMING: 6560000 CPU: 17061.9, 0.00256872/step Wall: 17061.9, 0.00256872/step, 2.45455 hours remaining, 212.839844 MB of memory 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 606.3024 1827.2616 1739.0613 106.5738 -212742.9202 18491.1087 0.0000 0.0000 34385.2582 -155587.3545 298.2068 -189972.6126 -155491.8857 298.8798 97.5828 131.5415 560423.3170 2.9285 2.9947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6560000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 17066 LDB: ============== END OF LOAD BALANCING =============== 17066 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17066 LDB: ============= START OF LOAD BALANCING ============== 17066.2 LDB: Largest compute 5842 load 0.023105 is 19.4% of average load 0.119178 LDB: Average compute 0.001344 is 1.1% of average load 0.119178 LDB: TIME 17066.2 LOAD: AVG 0.119178 MAX 0.167989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 17066.2 LOAD: AVG 0.119178 MAX 0.167989 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 17066.2 LOAD: AVG 0.119178 MAX 0.167989 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 17066.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17066.3 PRESSURE: 6561000 -157.309 20.589 283.068 20.5883 -38.8066 162.96 283.069 162.959 89.6238 GPRESSURE: 6561000 -174.021 -12.9214 254.782 -47.39 23.7148 118.458 227.327 175.699 147.141 PRESSAVG: 6561000 53.6243 -53.3669 29.7719 -53.3669 -48.5298 23.7213 29.7718 23.7214 -2.7179 GPRESSAVG: 6561000 53.4973 -53.731 29.7529 -53.516 -48.5534 23.6564 29.6968 23.3438 -2.60727 TIMING: 6561000 CPU: 17064.5, 0.00261026/step Wall: 17064.5, 0.00261026/step, 2.49352 hours remaining, 212.324219 MB of memory in use. ENERGY: 6561000 625.2926 1801.6208 1770.6702 105.0833 -212722.9115 18342.8677 0.0000 0.0000 34435.1752 -155642.2018 298.6397 -190077.3770 -155551.6068 298.2177 -35.4972 -1.0549 562279.3277 0.7922 0.7789 PRESSURE: 6562000 -133.449 -101.793 -46.0801 -101.793 292.344 170.981 -46.0805 170.982 -63.546 GPRESSURE: 6562000 -98.6203 -160.238 -56.8612 -58.6741 301.579 204.159 -50.7275 124.909 -18.3903 PRESSAVG: 6562000 41.79 -4.69231 25.0969 -4.69235 -40.8923 13.7098 25.097 13.7098 20.7223 GPRESSAVG: 6562000 41.5047 -4.17001 24.8793 -4.70498 -40.903 13.6151 25.4884 14.219 20.6617 TIMING: 6562000 CPU: 17067.1, 0.00256775/step Wall: 17067.1, 0.00256775/step, 2.4522 hours remaining, 212.324219 MB of memory in use. ENERGY: 6562000 603.8132 1791.0475 1736.2558 97.5762 -212961.6490 18466.5415 0.0000 0.0000 34647.4391 -155618.9756 300.4806 -190266.4147 -155525.9181 298.8530 31.7831 61.5227 560611.6748 7.2067 7.0878 PRESSURE: 6563000 238.79 74.1437 -259.736 74.1447 125.585 -101.449 -259.736 -101.449 296.377 GPRESSURE: 6563000 272.941 139.426 -316.342 -4.57139 198.796 -11.5203 -278.135 -109.995 298.043 PRESSAVG: 6563000 6.88124 -3.84677 0.6472 -3.84675 -13.7318 -9.36852 0.647195 -9.36855 -11.6273 GPRESSAVG: 6563000 7.13462 -3.80623 0.402362 -3.8887 -13.8607 -9.55548 0.608053 -9.14761 -11.6402 TIMING: 6563000 CPU: 17069.7, 0.00256439/step Wall: 17069.7, 0.00256439/step, 2.44828 hours remaining, 212.324219 MB of memory in use. ENERGY: 6563000 573.2846 1808.1140 1720.0190 106.2350 -212891.0725 18651.7783 0.0000 0.0000 34396.9080 -155634.7337 298.3078 -190031.6416 -155542.0003 298.9244 220.2507 256.5933 561241.4412 -6.1593 -6.1221 PRESSURE: 6564000 -53.1039 155.359 21.2701 155.36 79.6915 16.8417 21.2705 16.8407 -6.3912 GPRESSURE: 6564000 17.3488 -25.0527 -63.1111 227.821 121.033 -10.0413 31.8343 43.8826 -22.1433 PRESSAVG: 6564000 -5.24169 1.57158 -26.1176 1.57159 -6.6887 -4.21556 -26.1176 -4.21554 -2.29376 GPRESSAVG: 6564000 -5.18123 1.39333 -25.9892 1.52206 -6.81498 -4.03339 -26.3172 -4.31292 -2.18672 TIMING: 6564000 CPU: 17072.2, 0.00256324/step Wall: 17072.2, 0.00256324/step, 2.44647 hours remaining, 212.324219 MB of memory in use. ENERGY: 6564000 605.5886 1771.7834 1701.2091 108.7103 -212520.4846 18275.7082 0.0000 0.0000 34568.3204 -155489.1645 299.7944 -190057.4849 -155396.9758 298.6862 6.7322 38.7463 563646.0292 -4.7414 -4.7276 LDB: ============= START OF LOAD BALANCING ============== 17076.3 LDB: ============== END OF LOAD BALANCING =============== 17076.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17076.3 LDB: ============= START OF LOAD BALANCING ============== 17076.5 LDB: Largest compute 5842 load 0.023229 is 19.5% of average load 0.119246 LDB: Average compute 0.001339 is 1.1% of average load 0.119246 LDB: TIME 17076.5 LOAD: AVG 0.119246 MAX 0.168226 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.316 MB LDB: TIME 17076.5 LOAD: AVG 0.119246 MAX 0.168226 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.516 MB LDB: TIME 17076.5 LOAD: AVG 0.119246 MAX 0.168226 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17076.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17076.5 PRESSURE: 6565000 -220.212 72.0196 178.138 72.0192 -167.391 104.239 178.139 104.238 -73.9018 GPRESSURE: 6565000 -169.066 65.2703 177.335 86.9497 -137.287 92.5615 144.436 115.044 -65.2418 PRESSAVG: 6565000 -39.1543 23.8876 12.507 23.8876 8.48405 2.02404 12.5071 2.02404 24.3042 GPRESSAVG: 6565000 -38.993 23.8845 12.5622 23.8738 8.42567 2.02489 12.365 1.84832 24.1767 TIMING: 6565000 CPU: 17074.8, 0.0025868/step Wall: 17074.8, 0.0025868/step, 2.46824 hours remaining, 211.609375 MB of memory in use. ENERGY: 6565000 622.3660 1769.6018 1741.7655 91.4598 -212562.9451 18235.9436 0.0000 0.0000 34229.3494 -155872.4590 296.8547 -190101.8084 -155782.8360 298.5226 -153.8350 -123.8650 563436.2324 -2.1220 -2.1302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6565000 WRITING COORDINATES TO DCD FILE MD.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 -201.727 52.5532 115.433 52.5527 -142.479 78.5601 115.431 78.5592 120.019 GPRESSURE: 6566000 -148.815 38.1571 48.1992 79.3918 -117.977 67.4707 214.013 68.9313 137.962 PRESSAVG: 6566000 2.30508 5.76073 15.7445 5.76076 25.0439 30.1259 15.7445 30.1259 -31.346 GPRESSAVG: 6566000 2.12403 5.56778 16.0553 5.81 25.0364 29.8004 15.4536 30.3972 -31.3806 TIMING: 6566000 CPU: 17077.5, 0.00267123/step Wall: 17077.5, 0.00267123/step, 2.54805 hours remaining, 211.609375 MB of memory in use. ENERGY: 6566000 609.0088 1717.9952 1723.5372 102.4199 -212246.3510 18251.9237 0.0000 0.0000 34605.9062 -155235.5601 300.1204 -189841.4663 -155134.7985 298.0987 -74.7288 -42.9432 561194.2465 -1.3323 -1.4067 PRESSURE: 6567000 40.6338 5.58582 -19.8186 5.58658 119.743 -139.883 -19.8187 -139.883 81.5222 GPRESSURE: 6567000 60.4224 25.6795 -46.6845 -82.9641 180.468 -129.89 -43.9432 -61.0521 98.4198 PRESSAVG: 6567000 6.99113 2.54234 19.5449 2.54231 -8.39201 23.9816 19.5449 23.9816 -1.10585 GPRESSAVG: 6567000 7.31886 2.64752 19.503 2.11348 -8.67201 24.2775 19.518 24.0695 -1.01624 TIMING: 6567000 CPU: 17080.1, 0.00257486/step Wall: 17080.1, 0.00257486/step, 2.45542 hours remaining, 211.609375 MB of memory in use. ENERGY: 6567000 613.8907 1787.0939 1755.1450 99.0331 -212414.9654 18400.5142 0.0000 0.0000 34428.3212 -155330.9672 298.5803 -189759.2884 -155239.9696 298.6187 80.6332 113.1034 561104.8402 -0.8356 -0.7898 PRESSURE: 6568000 -196.876 -63.4293 248.263 -63.4294 -84.2593 41.8807 248.263 41.8797 -249.183 GPRESSURE: 6568000 -154.867 31.9844 232.858 -155.346 -47.3164 73.0484 268.373 -43.4292 -222.262 PRESSAVG: 6568000 -4.53231 8.44341 37.1926 8.44342 -3.32222 -51.693 37.1927 -51.693 22.4184 GPRESSAVG: 6568000 -4.43319 8.77109 37.0893 8.32075 -3.03843 -51.628 37.3242 -51.948 22.25 TIMING: 6568000 CPU: 17082.6, 0.00257003/step Wall: 17082.6, 0.00257003/step, 2.45009 hours remaining, 211.609375 MB of memory in use. ENERGY: 6568000 623.2713 1765.4982 1710.0729 86.0759 -212118.6195 18022.7837 0.0000 0.0000 34606.7938 -155304.1237 300.1281 -189910.9175 -155207.7707 299.6186 -176.7728 -141.4819 561585.5508 4.8546 4.9261 LDB: ============= START OF LOAD BALANCING ============== 17086.7 LDB: ============== END OF LOAD BALANCING =============== 17086.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17086.7 LDB: ============= START OF LOAD BALANCING ============== 17086.9 LDB: Largest compute 5842 load 0.021340 is 17.9% of average load 0.119335 LDB: Average compute 0.001344 is 1.1% of average load 0.119335 LDB: TIME 17086.9 LOAD: AVG 0.119335 MAX 0.165182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.098 MB LDB: TIME 17086.9 LOAD: AVG 0.119335 MAX 0.165182 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: TIME 17086.9 LOAD: AVG 0.119335 MAX 0.165182 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: ============== END OF LOAD BALANCING =============== 17086.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17086.9 PRESSURE: 6569000 5.16316 -33.0612 -25.1271 -33.0602 -39.6451 -19.5648 -25.1287 -19.5637 -65.7151 GPRESSURE: 6569000 25.3343 18.8939 -18.7074 -38.5179 -22.4333 -54.1003 -0.800435 5.49341 -7.19768 PRESSAVG: 6569000 48.8234 13.0062 10.5511 13.0062 2.26439 -3.42924 10.5511 -3.42928 -30.2516 GPRESSAVG: 6569000 48.8515 12.8701 10.3064 13.1026 2.07028 -3.45597 10.8693 -3.94329 -30.1501 TIMING: 6569000 CPU: 17085.2, 0.00257617/step Wall: 17085.2, 0.00257617/step, 2.45523 hours remaining, 211.097656 MB of memory in use. ENERGY: 6569000 678.1638 1768.2865 1718.4452 96.4683 -212284.0270 18149.7936 0.0000 0.0000 34372.5704 -155500.2993 298.0968 -189872.8696 -155408.0407 299.0352 -33.3990 -1.4322 560353.1340 6.9454 6.9239 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6570000 WRITING COORDINATES TO RESTART FILE AT STEP 6570000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6570000 -88.3953 32.782 -14.0217 32.7822 -135.392 14.1007 -14.0215 14.1008 49.1071 GPRESSURE: 6570000 -24.9072 72.8918 -87.5205 -8.36858 -151.34 -42.4008 67.2004 9.888 101.237 PRESSAVG: 6570000 13.946 3.96936 10.5584 3.96936 -22.8912 17.5056 10.5584 17.5056 28.2165 GPRESSAVG: 6570000 14.1129 3.80759 10.8984 3.95713 -22.8208 17.5529 10.3176 17.9352 28.0315 TIMING: 6570000 CPU: 17087.8, 0.00259828/step Wall: 17087.8, 0.00259828/step, 2.47558 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: 6570000 607.0962 1858.8834 1731.7473 103.7055 -212361.0267 18213.3376 0.0000 0.0000 34368.8716 -155477.3852 298.0647 -189846.2568 -155380.7725 298.8659 -58.2267 -25.0037 562647.8586 6.4238 6.4412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6570000 WRITING VELOCITIES TO RESTART FILE AT STEP 6570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6571000 -80.3107 -165.757 93.2834 -165.756 -51.355 -126.864 93.2847 -126.863 28.6053 GPRESSURE: 6571000 -24.6104 -137.279 24.2229 -151.15 -32.1883 -94.625 164.247 -97.993 57.0332 PRESSAVG: 6571000 16.8254 -15.6286 -21.2106 -15.6286 18.9159 2.66436 -21.2105 2.66437 -15.3771 GPRESSAVG: 6571000 16.7323 -15.2175 -21.282 -15.8675 19.0351 2.90732 -20.9272 1.89399 -15.069 TIMING: 6571000 CPU: 17090.4, 0.00258154/step Wall: 17090.4, 0.00258154/step, 2.45892 hours remaining, 211.300781 MB of memory in use. ENERGY: 6571000 592.0867 1850.7655 1716.6929 103.9345 -212457.2098 18399.8180 0.0000 0.0000 34479.1244 -155314.7878 299.0208 -189793.9122 -155222.2964 299.2746 -34.3534 0.0782 561918.8460 6.7881 6.8995 PRESSURE: 6572000 -76.4922 119.914 55.8566 119.913 251.448 -23.2394 55.8558 -23.2401 276.741 GPRESSURE: 6572000 -38.7677 180.376 -82.0227 129.845 308.219 47.4985 57.6704 -5.09976 275.694 PRESSAVG: 6572000 -12.8286 14.3951 24.145 14.3951 0.608433 4.02805 24.145 4.02799 3.00376 GPRESSAVG: 6572000 -12.6603 14.222 24.1693 14.1747 0.914652 3.79283 23.9499 4.71385 2.58356 TIMING: 6572000 CPU: 17093, 0.00256827/step Wall: 17093, 0.00256827/step, 2.44556 hours remaining, 211.300781 MB of memory in use. ENERGY: 6572000 567.7025 1784.0961 1743.2560 97.0176 -212443.9819 18455.9145 0.0000 0.0000 34703.4286 -155092.5668 300.9661 -189795.9954 -155000.9166 299.0671 150.5656 181.7150 560748.0242 -3.0721 -3.0540 LDB: ============= START OF LOAD BALANCING ============== 17097 LDB: ============== END OF LOAD BALANCING =============== 17097 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17097 LDB: ============= START OF LOAD BALANCING ============== 17097.3 LDB: Largest compute 5842 load 0.022151 is 18.6% of average load 0.119246 LDB: Average compute 0.001341 is 1.1% of average load 0.119246 LDB: TIME 17097.3 LOAD: AVG 0.119246 MAX 0.167291 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 17097.3 LOAD: AVG 0.119246 MAX 0.167291 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.66 MB LDB: TIME 17097.3 LOAD: AVG 0.119246 MAX 0.167291 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17097.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17097.3 PRESSURE: 6573000 -27.6718 11.2193 -80.2849 11.2181 -394.132 -60.3077 -80.2852 -60.3068 -206.855 GPRESSURE: 6573000 16.5115 -33.4659 -70.5193 91.071 -401.277 -110.291 -64.4227 -40.4341 -150.803 PRESSAVG: 6573000 -14.1954 15.932 20.6254 15.932 -18.2404 -13.4725 20.6253 -13.4725 23.5825 GPRESSAVG: 6573000 -14.0648 15.8423 20.7792 16.0059 -18.4576 -13.1361 20.7063 -14.1946 23.7358 TIMING: 6573000 CPU: 17095.5, 0.00259161/step Wall: 17095.5, 0.00259161/step, 2.46707 hours remaining, 212.066406 MB of memory in use. ENERGY: 6573000 582.7889 1792.2118 1722.4511 91.3440 -212159.4265 18028.0435 0.0000 0.0000 34332.3519 -155610.2353 297.7480 -189942.5871 -155519.2268 299.2908 -209.5531 -178.5230 563277.3928 -2.9511 -2.9289 PRESSURE: 6574000 54.164 -93.4591 -13.7916 -93.4592 57.6693 -41.3533 -13.7909 -41.3526 -0.430023 GPRESSURE: 6574000 52.7062 -108.684 -46.9902 -108.443 154.339 11.7899 -46.8774 -36.3586 -7.16666 PRESSAVG: 6574000 22.3887 -13.6123 -50.9675 -13.6123 -49.0095 -34.4783 -50.9675 -34.4783 11.9552 GPRESSAVG: 6574000 22.1771 -13.9413 -50.6303 -13.1827 -49.0719 -35.0198 -50.6403 -33.6611 11.9705 TIMING: 6574000 CPU: 17098.1, 0.0025709/step Wall: 17098.1, 0.0025709/step, 2.44664 hours remaining, 212.269531 MB of memory in use. ENERGY: 6574000 567.8318 1829.2527 1725.3397 95.1588 -212349.4430 18230.7352 0.0000 0.0000 34801.9974 -155099.1274 301.8210 -189901.1248 -155003.4754 299.6558 37.1344 66.6262 562092.1112 -4.8885 -4.9748 PRESSURE: 6575000 24.3856 -28.8025 -101.734 -28.8038 -2.54347 -60.4282 -101.733 -60.4296 -135.947 GPRESSURE: 6575000 43.4685 -49.0635 -12.9598 43.7319 27.7479 -63.8146 -206.966 -48.3514 -97.4686 PRESSAVG: 6575000 -3.71388 2.00711 -31.4349 2.0071 11.6895 -5.30546 -31.4349 -5.30543 10.2877 GPRESSAVG: 6575000 -3.58207 2.26881 -31.7887 1.68023 11.6352 -5.17392 -31.4638 -5.6917 10.1381 TIMING: 6575000 CPU: 17100.7, 0.00256709/step Wall: 17100.7, 0.00256709/step, 2.4423 hours remaining, 212.269531 MB of memory in use. ENERGY: 6575000 602.4902 1743.3858 1731.6589 106.3780 -212346.0151 18365.6227 0.0000 0.0000 34747.8499 -155048.6295 301.3514 -189796.4794 -154952.3861 300.1311 -38.0350 -8.7507 562425.5075 6.0878 6.0637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6575000 WRITING COORDINATES TO DCD FILE MD.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 -68.4537 -24.1006 25.0113 -24.1008 -92.9375 268.995 25.0103 268.994 -57.1227 GPRESSURE: 6576000 -55.638 -22.799 -127.948 -120.423 -28.3691 270.265 115.648 278.858 -44.9055 PRESSAVG: 6576000 -19.8221 10.4624 -17.9235 10.4624 -5.39627 -5.75065 -17.9235 -5.75067 11.1751 GPRESSAVG: 6576000 -20.0547 11.0652 -18.0235 10.7519 -5.47373 -5.5189 -17.9108 -5.87146 11.0734 TIMING: 6576000 CPU: 17103.3, 0.00259168/step Wall: 17103.3, 0.00259168/step, 2.46498 hours remaining, 212.269531 MB of memory in use. ENERGY: 6576000 599.8585 1766.3558 1744.8614 95.7253 -212057.9283 18177.7936 0.0000 0.0000 34429.4481 -155243.8857 298.5900 -189673.3338 -155146.6504 299.4322 -72.8380 -42.9709 562743.7312 -4.6811 -4.8183 LDB: ============= START OF LOAD BALANCING ============== 17107.3 LDB: ============== END OF LOAD BALANCING =============== 17107.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17107.3 LDB: ============= START OF LOAD BALANCING ============== 17107.6 LDB: Largest compute 5842 load 0.021980 is 18.4% of average load 0.119220 LDB: Average compute 0.001346 is 1.1% of average load 0.119220 LDB: TIME 17107.6 LOAD: AVG 0.11922 MAX 0.167892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 17107.6 LOAD: AVG 0.11922 MAX 0.167892 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.812 MB LDB: TIME 17107.6 LOAD: AVG 0.11922 MAX 0.167892 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.812 MB LDB: ============== END OF LOAD BALANCING =============== 17107.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17107.6 PRESSURE: 6577000 -53.5695 -77.4781 103.118 -77.4768 -155.667 49.5551 103.118 49.5565 85.004 GPRESSURE: 6577000 -37.2048 -86.5888 127.872 -67.4417 -136.443 26.255 147.546 94.6411 139.265 PRESSAVG: 6577000 -17.4153 9.43412 16.0551 9.43412 9.7627 14.6617 16.0552 14.6617 14.502 GPRESSAVG: 6577000 -17.5003 8.54537 16.2927 9.76775 9.99599 14.554 15.8199 14.6348 14.4396 TIMING: 6577000 CPU: 17105.9, 0.00258898/step Wall: 17105.9, 0.00258898/step, 2.46169 hours remaining, 212.324219 MB of memory in use. ENERGY: 6577000 602.3761 1830.0563 1707.7086 87.1177 -212752.7111 18418.2572 0.0000 0.0000 34563.6297 -155543.5656 299.7537 -190107.1953 -155447.3667 299.1413 -41.4109 -11.4610 563685.8109 2.2831 2.3118 PRESSURE: 6578000 -33.2728 -99.2114 -27.6928 -99.2109 23.5276 -123.085 -27.6915 -123.085 -106.554 GPRESSURE: 6578000 0.847186 -93.1307 20.9862 -75.8586 47.8193 -79.4054 -36.7767 -198.438 -69.3351 PRESSAVG: 6578000 37.0622 -12.3048 3.12151 -12.3048 -23.2471 16.3403 3.12149 16.3403 -8.69768 GPRESSAVG: 6578000 36.9298 -12.0502 2.98037 -12.3522 -23.3633 16.2355 3.22965 16.1591 -8.51669 TIMING: 6578000 CPU: 17108.4, 0.0025791/step Wall: 17108.4, 0.0025791/step, 2.45158 hours remaining, 212.324219 MB of memory in use. ENERGY: 6578000 564.8299 1780.0669 1749.1257 103.2374 -212342.8626 18224.4499 0.0000 0.0000 34482.2556 -155438.8971 299.0480 -189921.1527 -155348.5251 298.7458 -38.7663 -6.8895 563015.9634 1.7058 1.6833 PRESSURE: 6579000 -45.974 138.742 -26.3867 138.74 52.9912 -222.494 -26.3873 -222.493 -57.7034 GPRESSURE: 6579000 39.2205 -18.487 -10.5051 238.476 77.2235 -267.559 -27.5107 -219.187 -71.3041 PRESSAVG: 6579000 27.4789 -5.73349 -10.3789 -5.73346 -17.7308 3.82179 -10.3789 3.82178 -12.292 GPRESSAVG: 6579000 27.6739 -5.99185 -10.2146 -5.40853 -17.9842 3.86761 -10.6968 4.02481 -12.1659 TIMING: 6579000 CPU: 17111, 0.00257851/step Wall: 17111, 0.00257851/step, 2.4503 hours remaining, 212.324219 MB of memory in use. ENERGY: 6579000 588.2778 1771.1662 1706.8866 104.2926 -212612.7689 18408.0171 0.0000 0.0000 34551.9738 -155482.1548 299.6526 -190034.1286 -155386.7486 299.6098 -16.8954 15.0466 562397.4967 -0.8479 -0.8254 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 6580000 -9.63804 37.3708 -36.3087 37.3714 52.3305 -43.7632 -36.3088 -43.7642 -201.215 GPRESSURE: 6580000 17.2515 19.9735 1.94009 20.9473 62.383 -57.3617 -12.4958 -123.526 -132.677 PRESSAVG: 6580000 42.2889 -3.4827 10.8041 -3.48268 25.7108 -19.7075 10.8042 -19.7075 -49.6968 GPRESSAVG: 6580000 42.1012 -3.46416 10.7184 -3.70412 26.039 -20.0874 10.9287 -19.4399 -49.8135 TIMING: 6580000 CPU: 17113.7, 0.00263315/step Wall: 17113.7, 0.00263315/step, 2.50149 hours remaining, 212.324219 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: 6580000 584.9670 1787.4252 1744.0846 114.5177 -212173.5531 18215.7174 0.0000 0.0000 34396.7881 -155330.0531 298.3068 -189726.8412 -155229.5794 299.4091 -52.8410 -17.6808 562982.8602 6.1010 6.1089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6580000 LDB: ============= START OF LOAD BALANCING ============== 17117.7 LDB: ============== END OF LOAD BALANCING =============== 17117.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17117.7 LDB: ============= START OF LOAD BALANCING ============== 17118 LDB: Largest compute 5842 load 0.021819 is 18.3% of average load 0.119188 LDB: Average compute 0.001343 is 1.1% of average load 0.119188 LDB: TIME 17118 LOAD: AVG 0.119188 MAX 0.166952 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.414 MB LDB: TIME 17118 LOAD: AVG 0.119188 MAX 0.166952 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: TIME 17118 LOAD: AVG 0.119188 MAX 0.166952 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: ============== END OF LOAD BALANCING =============== 17118 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17118 PRESSURE: 6581000 -25.2271 25.096 234.872 25.0965 113.522 52.6169 234.872 52.6163 110.379 GPRESSURE: 6581000 28.6108 55.8382 216.898 78.312 169.646 99.7061 163.141 14.5768 106.397 PRESSAVG: 6581000 5.16124 -6.37433 0.987867 -6.37432 -5.33398 4.26771 0.987837 4.26766 15.1876 GPRESSAVG: 6581000 5.11811 -5.9617 0.289427 -6.38019 -5.21256 4.22124 1.10214 4.16841 15.1035 TIMING: 6581000 CPU: 17116.2, 0.00258012/step Wall: 17116.2, 0.00258012/step, 2.45039 hours remaining, 212.191406 MB of memory in use. ENERGY: 6581000 583.6540 1785.6856 1725.2426 106.3972 -212559.5604 18577.4125 0.0000 0.0000 34431.3161 -155349.8524 298.6062 -189781.1685 -155253.4405 298.7061 66.2244 101.5510 562292.5719 5.0050 5.0030 PRESSURE: 6582000 83.9897 -116.685 -108.146 -116.685 46.1022 -51.7716 -108.146 -51.7727 77.9967 GPRESSURE: 6582000 122.39 -92.7622 -49.9326 -25.3262 44.2874 6.10275 -182.537 -31.1937 137.361 PRESSAVG: 6582000 -6.81296 7.57265 17.2438 7.57263 -18.4694 9.98181 17.2438 9.98174 34.4769 GPRESSAVG: 6582000 -6.97536 7.56967 17.9276 7.79138 -18.3179 9.96961 16.7398 9.89145 34.4523 TIMING: 6582000 CPU: 17118.8, 0.00256986/step Wall: 17118.8, 0.00256986/step, 2.43994 hours remaining, 212.191406 MB of memory in use. ENERGY: 6582000 600.1417 1801.0579 1706.7494 97.4640 -212472.2656 18291.9404 0.0000 0.0000 34465.8822 -155509.0300 298.9060 -189974.9122 -155414.7019 299.5696 69.3629 101.3461 561914.0342 3.0649 3.0530 PRESSURE: 6583000 3.61447 -34.9334 12.246 -34.933 -77.3741 11.9127 12.2462 11.9139 -155.644 GPRESSURE: 6583000 17.4919 -123.238 -30.444 40.875 -53.8864 37.9729 72.1225 61.4699 -100.789 PRESSAVG: 6583000 -17.4729 0.175435 25.221 0.175454 -8.91819 7.33446 25.221 7.33452 25.9417 GPRESSAVG: 6583000 -17.4578 -0.102069 25.0005 0.309198 -8.80703 7.69633 25.4315 7.59166 26.0605 TIMING: 6583000 CPU: 17121.4, 0.002571/step Wall: 17121.4, 0.002571/step, 2.44031 hours remaining, 212.191406 MB of memory in use. ENERGY: 6583000 594.2347 1775.5515 1739.5346 106.7251 -212470.8266 18066.8133 0.0000 0.0000 34498.3261 -155689.6411 299.1874 -190187.9673 -155595.4067 298.5158 -76.4678 -45.7280 561802.4032 -0.1498 -0.0681 PRESSURE: 6584000 91.7459 264.023 -67.1042 264.024 73.6171 -176.453 -67.103 -176.453 -11.3565 GPRESSURE: 6584000 123.41 247.525 -113.206 281.052 65.0127 -137.371 -65.2818 -181.994 55.1433 PRESSAVG: 6584000 -24.8166 -13.9357 0.237649 -13.9356 11.0912 4.80909 0.237671 4.80904 15.559 GPRESSAVG: 6584000 -24.7423 -13.522 0.46198 -14.4252 11.171 4.89817 0.0519629 4.05428 15.5343 TIMING: 6584000 CPU: 17123.9, 0.00256805/step Wall: 17123.9, 0.00256805/step, 2.43679 hours remaining, 212.191406 MB of memory in use. ENERGY: 6584000 575.7651 1757.1379 1713.9311 100.1464 -212373.1636 18251.2322 0.0000 0.0000 34444.6561 -155530.2947 298.7219 -189974.9509 -155433.8007 298.7236 51.3355 81.1887 561879.5233 0.6112 0.6543 LDB: ============= START OF LOAD BALANCING ============== 17128 LDB: ============== END OF LOAD BALANCING =============== 17128 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17128 LDB: ============= START OF LOAD BALANCING ============== 17128.2 LDB: Largest compute 5842 load 0.023394 is 19.6% of average load 0.119220 LDB: Average compute 0.001342 is 1.1% of average load 0.119220 LDB: TIME 17128.2 LOAD: AVG 0.11922 MAX 0.1695 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.965 MB LDB: TIME 17128.2 LOAD: AVG 0.11922 MAX 0.1695 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: TIME 17128.2 LOAD: AVG 0.11922 MAX 0.1695 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17128.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17128.3 PRESSURE: 6585000 -65.3861 99.2285 29.6895 99.2286 -115.67 -105.002 29.6897 -105.002 -152.351 GPRESSURE: 6585000 -44.0824 59.468 -29.8383 137.575 -74.0526 -101.239 35.3646 -88.4394 -117.967 PRESSAVG: 6585000 -24.4065 7.10673 -28.3868 7.10675 29.8434 -28.9063 -28.3868 -28.9063 8.03911 GPRESSAVG: 6585000 -24.4872 6.82394 -28.7209 7.1868 29.7948 -29.3403 -28.3667 -27.8537 8.08303 TIMING: 6585000 CPU: 17126.5, 0.00258183/step Wall: 17126.5, 0.00258183/step, 2.44915 hours remaining, 211.476562 MB of memory in use. ENERGY: 6585000 615.7589 1774.7234 1710.8986 102.3769 -212263.5545 18160.2074 0.0000 0.0000 34427.8565 -155471.7328 298.5762 -189899.5893 -155377.5043 299.2417 -111.1354 -78.7008 562674.0487 4.4920 4.4635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6585000 WRITING COORDINATES TO DCD FILE MD.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 -48.881 -67.1923 183.407 -67.1917 27.8297 -204.768 183.406 -204.769 11.524 GPRESSURE: 6586000 -6.62783 25.0845 259.907 -98.457 91.9088 -173.738 126.173 -164.248 -5.27994 PRESSAVG: 6586000 -3.09469 6.64161 8.73301 6.64158 6.12914 -3.08875 8.733 -3.08877 -1.76513 GPRESSAVG: 6586000 -3.44313 6.75366 9.17104 7.02263 6.52455 -2.15681 8.75311 -3.83646 -1.66106 TIMING: 6586000 CPU: 17129.1, 0.00261946/step Wall: 17129.1, 0.00261946/step, 2.48412 hours remaining, 211.675781 MB of memory in use. ENERGY: 6586000 575.2800 1782.7376 1740.6261 103.8542 -212464.1821 18207.6332 0.0000 0.0000 34530.5909 -155523.4601 299.4672 -190054.0510 -155437.9139 298.7705 -3.1758 26.6670 562677.0117 0.4231 0.4735 PRESSURE: 6587000 -1.02123 -21.864 85.6057 -21.8638 -238.07 132.808 85.606 132.809 7.47751 GPRESSURE: 6587000 -10.8452 -36.8507 109.173 -33.7568 -192.153 149.455 108.825 82.3315 63.274 PRESSAVG: 6587000 28.803 -2.43269 30.026 -2.43271 -28.3487 -0.793871 30.026 -0.793936 -5.22817 GPRESSAVG: 6587000 28.9531 -2.09564 29.4354 -3.21236 -28.5044 -1.11198 30.0822 -0.958599 -5.07321 TIMING: 6587000 CPU: 17131.7, 0.00257594/step Wall: 17131.7, 0.00257594/step, 2.44213 hours remaining, 211.675781 MB of memory in use. ENERGY: 6587000 604.8766 1776.2056 1715.7820 90.2136 -212384.1136 18311.5689 0.0000 0.0000 34389.2163 -155496.2506 298.2411 -189885.4669 -155399.9652 298.3507 -77.2044 -46.5747 561498.1092 -1.5913 -1.5415 PRESSURE: 6588000 89.4309 2.568 243.959 2.56698 66.68 56.4082 243.958 56.4079 -55.3711 GPRESSURE: 6588000 87.5929 -19.1858 179.276 31.2723 130.914 57.9966 234.093 143.835 -25.8682 PRESSAVG: 6588000 14.9029 -9.44298 11.7026 -9.44299 11.2684 -25.1663 11.7026 -25.1663 -8.94998 GPRESSAVG: 6588000 14.6137 -9.73856 11.9682 -8.81755 11.2828 -25.0947 11.7323 -25.5006 -8.72006 TIMING: 6588000 CPU: 17134.3, 0.00257913/step Wall: 17134.3, 0.00257913/step, 2.44444 hours remaining, 211.675781 MB of memory in use. ENERGY: 6588000 602.0141 1741.7899 1718.7952 101.3013 -212349.5526 18316.6702 0.0000 0.0000 34528.5894 -155340.3924 299.4498 -189868.9819 -155247.9161 299.1652 33.5799 64.2129 561264.7194 5.7404 5.7255 LDB: ============= START OF LOAD BALANCING ============== 17138.3 LDB: ============== END OF LOAD BALANCING =============== 17138.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17138.3 LDB: ============= START OF LOAD BALANCING ============== 17138.6 LDB: Largest compute 5842 load 0.023346 is 19.6% of average load 0.119147 LDB: Average compute 0.001337 is 1.1% of average load 0.119147 LDB: TIME 17138.6 LOAD: AVG 0.119147 MAX 0.165988 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 17138.6 LOAD: AVG 0.119147 MAX 0.165988 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 17138.6 LOAD: AVG 0.119147 MAX 0.165988 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17138.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17138.6 PRESSURE: 6589000 -121.058 -66.4673 -15.0898 -66.467 -132.668 234.764 -15.0905 234.765 207.333 GPRESSURE: 6589000 -73.5479 -37.6995 -11.0881 -63.9955 -128.941 246.182 -32.8029 166.545 243.044 PRESSAVG: 6589000 13.7713 -2.8203 29.288 -2.82027 6.80724 13.3955 29.2879 13.3955 -30.6762 GPRESSAVG: 6589000 14.2274 -2.32595 29.3156 -2.85688 6.62388 13.2804 29.3014 13.6293 -31.14 TIMING: 6589000 CPU: 17136.9, 0.00258526/step Wall: 17136.9, 0.00258526/step, 2.44954 hours remaining, 210.765625 MB of memory in use. ENERGY: 6589000 602.5116 1742.6820 1703.4768 99.5642 -212235.2368 18225.1616 0.0000 0.0000 34267.9075 -155593.9331 297.1891 -189861.8406 -155508.9427 298.5509 -15.4644 13.5184 561508.0944 -3.3659 -3.4296 WRITING VELOCITIES TO RESTART FILE AT STEP 6590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6590000 -57.0351 140.973 -71.7448 140.973 -152.469 -11.4037 -71.7448 -11.4027 -248.36 GPRESSURE: 6590000 -44.9709 133.905 -97.3341 102.3 -102.248 -15.4439 -62.9974 -22.9981 -212.528 PRESSAVG: 6590000 5.37212 32.2519 -9.36188 32.2519 17.5382 12.4405 -9.36187 12.4404 -6.07342 GPRESSAVG: 6590000 5.33436 32.5021 -9.55576 32.0231 17.5535 11.942 -9.629 12.8447 -6.17961 TIMING: 6590000 CPU: 17139.5, 0.00258137/step Wall: 17139.5, 0.00258137/step, 2.44514 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: 6590000 608.3502 1824.5211 1711.8606 94.4062 -212352.5551 18166.3118 0.0000 0.0000 34331.4710 -155615.6341 297.7403 -189947.1051 -155522.2221 298.2189 -152.6211 -119.9159 563331.6835 5.6123 5.5694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6590000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6590000 WRITING COORDINATES TO RESTART FILE AT STEP 6590000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6591000 37.8016 -102.444 -134.994 -102.444 -86.1236 64.4275 -134.994 64.427 -189.32 GPRESSURE: 6591000 89.1734 -58.4735 -177.643 -86.2026 -56.4702 31.868 -62.5265 39.6458 -177.753 PRESSAVG: 6591000 -10.6516 -6.19015 -24.4378 -6.19013 14.6694 -3.6687 -24.4378 -3.66866 -28.6219 GPRESSAVG: 6591000 -10.6371 -6.76913 -24.6664 -6.18704 14.506 -3.21141 -23.9654 -4.02848 -28.475 TIMING: 6591000 CPU: 17142.1, 0.00259003/step Wall: 17142.1, 0.00259003/step, 2.45261 hours remaining, 210.765625 MB of memory in use. ENERGY: 6591000 614.7585 1771.0248 1733.8553 100.7483 -212168.1761 18054.4559 0.0000 0.0000 34444.7792 -155448.5539 298.7230 -189893.3331 -155354.6041 298.4550 -79.2141 -48.3499 561800.0558 -8.2014 -8.2020 PRESSURE: 6592000 -170.445 -134.137 19.7109 -134.137 -169.845 -186.932 19.7106 -186.931 -16.6714 GPRESSURE: 6592000 -148.424 -141.45 23.8891 -170.838 -125.378 -145.864 39.5832 -152.472 9.09796 PRESSAVG: 6592000 0.664405 0.244855 1.99222 0.244868 2.67536 22.9293 1.9922 22.9293 11.9367 GPRESSAVG: 6592000 0.635216 0.840123 2.23088 0.496325 2.91026 22.9651 1.78339 22.8656 11.7901 TIMING: 6592000 CPU: 17144.6, 0.00257502/step Wall: 17144.6, 0.00257502/step, 2.43768 hours remaining, 210.765625 MB of memory in use. ENERGY: 6592000 615.5329 1759.3303 1722.8121 99.1034 -212373.5658 18002.4884 0.0000 0.0000 34316.8966 -155857.4021 297.6139 -190174.2987 -155759.9182 298.2407 -118.9871 -88.2349 560311.8398 5.0921 5.1119 LDB: ============= START OF LOAD BALANCING ============== 17148.7 LDB: ============== END OF LOAD BALANCING =============== 17148.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17148.7 LDB: ============= START OF LOAD BALANCING ============== 17148.9 LDB: Largest compute 5842 load 0.023320 is 19.6% of average load 0.119183 LDB: Average compute 0.001346 is 1.1% of average load 0.119183 LDB: TIME 17148.9 LOAD: AVG 0.119183 MAX 0.166751 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.598 MB LDB: TIME 17148.9 LOAD: AVG 0.119183 MAX 0.166751 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: TIME 17148.9 LOAD: AVG 0.119183 MAX 0.166751 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: ============== END OF LOAD BALANCING =============== 17148.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17148.9 PRESSURE: 6593000 -103.506 -65.356 101.363 -65.356 -84.5015 -250.779 101.363 -250.781 4.02491 GPRESSURE: 6593000 -109.953 -114.598 113.95 -88.5529 -43.2744 -188.363 95.6095 -210.189 74.9749 PRESSAVG: 6593000 8.59711 -42.9068 26.2395 -42.9068 8.00388 13.5106 26.2395 13.5106 3.84171 GPRESSAVG: 6593000 8.43338 -43.0818 26.1945 -43.3153 8.06357 13.5453 26.0406 13.4939 3.86434 TIMING: 6593000 CPU: 17147.2, 0.00258365/step Wall: 17147.2, 0.00258365/step, 2.44514 hours remaining, 211.164062 MB of memory in use. ENERGY: 6593000 619.6806 1761.5755 1713.6323 99.6459 -212739.5709 18241.7810 0.0000 0.0000 34614.7664 -155688.4891 300.1972 -190303.2556 -155594.2251 298.0463 -61.3274 -26.0841 560887.7136 6.8142 6.7871 PRESSURE: 6594000 -134.219 -69.3565 54.9615 -69.3563 12.3465 109.672 54.9613 109.673 -30.9289 GPRESSURE: 6594000 -126.259 -10.3734 120.547 -17.0152 91.1313 89.8923 85.7627 166.424 -29.5781 PRESSAVG: 6594000 1.33803 10.4833 0.566938 10.4834 11.7608 -26.7529 0.566925 -26.7529 -11.8324 GPRESSAVG: 6594000 1.4927 10.1425 0.69415 10.6212 11.3624 -26.8193 0.410005 -26.7771 -11.6406 TIMING: 6594000 CPU: 17149.8, 0.00257603/step Wall: 17149.8, 0.00257603/step, 2.43721 hours remaining, 211.164062 MB of memory in use. ENERGY: 6594000 612.9608 1842.6280 1737.4725 100.2052 -212609.7509 18340.1966 0.0000 0.0000 34519.5937 -155456.6942 299.3718 -189976.2879 -155367.4575 299.1628 -50.9338 -21.5685 561708.0712 0.4221 0.4048 PRESSURE: 6595000 45.0311 -195.398 52.6184 -195.399 -95.2566 80.4571 52.6199 80.4589 -56.5491 GPRESSURE: 6595000 7.43193 -119.049 29.9608 -255.43 8.82363 55.8136 126.443 41.9433 -20.1671 PRESSAVG: 6595000 7.25339 -4.64777 -6.09539 -4.64776 15.3553 -45.0895 -6.09539 -45.0895 5.83325 GPRESSAVG: 6595000 7.19049 -4.77566 -6.01792 -4.3171 15.5818 -45.274 -6.03456 -44.7138 5.68183 TIMING: 6595000 CPU: 17152.4, 0.00257003/step Wall: 17152.4, 0.00257003/step, 2.43082 hours remaining, 211.164062 MB of memory in use. ENERGY: 6595000 611.9762 1801.4730 1707.6676 95.2230 -212796.6064 18376.5928 0.0000 0.0000 34622.1467 -155581.5272 300.2612 -190203.6739 -155483.9651 299.0784 -35.5915 -1.3038 561226.7322 9.4807 9.4847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6595000 WRITING COORDINATES TO DCD FILE MD.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 136.663 11.6795 15.7125 11.6794 -96.1702 50.3964 15.7126 50.3958 240.055 GPRESSURE: 6596000 148.442 28.7383 -98.7957 -46.0149 -88.9575 -12.6974 22.613 -16.6824 305.535 PRESSAVG: 6596000 -28.5797 28.2948 9.85463 28.2948 2.9143 -25.5381 9.8546 -25.538 14.5524 GPRESSAVG: 6596000 -28.5126 28.6452 9.93051 27.8807 3.07033 -25.6204 9.89567 -25.6301 14.4384 TIMING: 6596000 CPU: 17155, 0.00263469/step Wall: 17155, 0.00263469/step, 2.49125 hours remaining, 211.164062 MB of memory in use. ENERGY: 6596000 636.3832 1729.9325 1718.6630 93.0537 -212544.9531 18440.2960 0.0000 0.0000 34384.0533 -155542.5714 298.1963 -189926.6247 -155450.0817 298.8187 93.5160 121.6732 560322.0587 -3.7043 -3.6679 LDB: ============= START OF LOAD BALANCING ============== 17159 LDB: ============== END OF LOAD BALANCING =============== 17159 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17159 LDB: ============= START OF LOAD BALANCING ============== 17159.3 LDB: Largest compute 5842 load 0.023201 is 19.5% of average load 0.119209 LDB: Average compute 0.001346 is 1.1% of average load 0.119209 LDB: TIME 17159.3 LOAD: AVG 0.119209 MAX 0.168079 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.477 MB LDB: TIME 17159.3 LOAD: AVG 0.119209 MAX 0.168079 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: TIME 17159.3 LOAD: AVG 0.119209 MAX 0.168079 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17159.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17159.3 PRESSURE: 6597000 46.2415 -112.563 -120.968 -112.562 123.189 104.56 -120.969 104.56 94.1366 GPRESSURE: 6597000 64.3412 -116.971 -81.3136 -127.069 163.846 99.4319 -194.893 22.8296 125.819 PRESSAVG: 6597000 -11.8805 1.55871 -0.556612 1.5587 -6.10184 -22.0897 -0.556634 -22.0897 10.0748 GPRESSAVG: 6597000 -11.8768 0.905782 -0.611638 1.86423 -6.1286 -21.3269 -0.621583 -22.3592 10.1482 TIMING: 6597000 CPU: 17157.6, 0.002583/step Wall: 17157.6, 0.002583/step, 2.44165 hours remaining, 212.835938 MB of memory in use. ENERGY: 6597000 596.4443 1809.0222 1710.4003 87.9751 -212418.8990 18244.8457 0.0000 0.0000 34466.9603 -155503.2511 298.9154 -189970.2114 -155410.9758 298.7328 87.8559 118.0020 562797.6645 -2.6358 -2.6191 PRESSURE: 6598000 120.144 73.4003 -63.8285 73.4016 -158.417 -7.67114 -63.8283 -7.67195 -40.6697 GPRESSURE: 6598000 196.323 61.6048 -54.075 48.0252 -106.808 53.1742 -70.3506 -12.7697 -68.7144 PRESSAVG: 6598000 38.6713 21.463 27.1627 21.463 -50.1305 5.96326 27.1628 5.96325 21.0438 GPRESSAVG: 6598000 38.7743 21.6277 27.3768 21.5025 -50.4353 5.82419 26.9678 6.37507 21.1673 TIMING: 6598000 CPU: 17160.2, 0.00256887/step Wall: 17160.2, 0.00256887/step, 2.42758 hours remaining, 212.906250 MB of memory in use. ENERGY: 6598000 606.5308 1798.5432 1731.2140 106.3869 -212542.7243 18313.7233 0.0000 0.0000 34529.5271 -155456.7991 299.4580 -189986.3261 -155367.5523 298.9699 -26.3141 6.9335 562567.5507 3.1949 3.1688 PRESSURE: 6599000 -126.561 -32.1717 -49.6081 -32.1731 -93.1003 6.83934 -49.6081 6.84052 39.6311 GPRESSURE: 6599000 -53.7603 -77.3774 -92.0899 7.15232 -47.369 -50.136 -47.1215 34.585 13.624 PRESSAVG: 6599000 -1.64424 -2.54571 -19.4443 -2.54567 -46.2632 -7.04914 -19.4443 -7.04912 46.3973 GPRESSAVG: 6599000 -1.21967 -2.76096 -19.2896 -2.69492 -46.2449 -7.13069 -19.4905 -7.73953 46.2096 TIMING: 6599000 CPU: 17162.7, 0.00256924/step Wall: 17162.7, 0.00256924/step, 2.42722 hours remaining, 212.906250 MB of memory in use. ENERGY: 6599000 620.2765 1809.0316 1709.3698 88.5733 -212780.0498 18285.4132 0.0000 0.0000 34680.8191 -155586.5663 300.7700 -190267.3854 -155484.6783 298.9773 -60.0100 -29.1684 563004.4920 -0.5034 -0.4183 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6600000 WRITING COORDINATES TO RESTART FILE AT STEP 6600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6600000 -176.75 81.0085 150.686 81.0093 -98.9984 5.59246 150.686 5.59172 -331.445 GPRESSURE: 6600000 -130.648 62.1718 122.764 77.7408 -112.725 68.7512 172.843 -0.180705 -276.029 PRESSAVG: 6600000 -26.1731 -18.634 29.6291 -18.634 -3.25306 -14.0011 29.6291 -14.001 37.5459 GPRESSAVG: 6600000 -26.4097 -18.2874 29.0146 -18.6566 -3.36291 -14.1473 29.7933 -13.6597 37.5471 TIMING: 6600000 CPU: 17165.6, 0.0028855/step Wall: 17165.6, 0.0028855/step, 2.72519 hours remaining, 212.906250 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: 6600000 605.1443 1778.3272 1725.3878 96.4421 -212117.3130 18030.7272 0.0000 0.0000 34607.2462 -155274.0381 300.1320 -189881.2843 -155176.0607 299.4280 -202.3977 -173.1344 563721.4873 2.7066 2.5915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6600000 WRITING VELOCITIES TO RESTART FILE AT STEP 6600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17169.7 LDB: ============== END OF LOAD BALANCING =============== 17169.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17169.7 LDB: ============= START OF LOAD BALANCING ============== 17169.9 LDB: Largest compute 5842 load 0.021914 is 18.4% of average load 0.119199 LDB: Average compute 0.001341 is 1.1% of average load 0.119199 LDB: TIME 17169.9 LOAD: AVG 0.119199 MAX 0.169505 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.391 MB LDB: TIME 17169.9 LOAD: AVG 0.119199 MAX 0.169505 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.469 MB LDB: TIME 17169.9 LOAD: AVG 0.119199 MAX 0.169505 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17169.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17169.9 PRESSURE: 6601000 -52.091 -38.4896 -67.6691 -38.4893 -148.899 -72.7341 -67.6696 -72.7353 145.947 GPRESSURE: 6601000 -4.65199 -157.549 -53.1733 -31.559 -138.713 -71.2434 -88.2763 -51.6189 185.905 PRESSAVG: 6601000 19.9256 8.16817 5.62861 8.16814 1.66952 -23.3297 5.62863 -23.3297 -15.7139 GPRESSAVG: 6601000 19.5222 8.13063 5.97372 8.18889 1.86415 -23.4801 5.73595 -22.9829 -15.4749 TIMING: 6601000 CPU: 17168.2, 0.00261418/step Wall: 17168.2, 0.00261418/step, 2.46822 hours remaining, 212.191406 MB of memory in use. ENERGY: 6601000 605.3061 1791.5328 1740.8884 102.8675 -212296.9090 18371.6861 0.0000 0.0000 34320.5593 -155364.0689 297.6457 -189684.6281 -155273.5802 299.6300 -18.3477 14.1797 561744.5476 1.9604 1.9705 PRESSURE: 6602000 -70.9389 177.347 178.691 177.347 -40.262 99.0513 178.692 99.0529 315.404 GPRESSURE: 6602000 24.9844 114.449 131.693 205.292 -0.954042 68.5974 191.023 148.578 282.879 PRESSAVG: 6602000 -0.438129 -26.9109 12.3484 -26.9109 -5.31384 27.7259 12.3484 27.7259 22.2841 GPRESSAVG: 6602000 -0.15191 -27.3311 12.0986 -26.6725 -5.39085 27.5631 12.4957 27.7235 22.0562 TIMING: 6602000 CPU: 17170.8, 0.00257564/step Wall: 17170.8, 0.00257564/step, 2.43112 hours remaining, 212.390625 MB of memory in use. ENERGY: 6602000 611.0189 1776.8832 1729.5461 108.6038 -212285.8558 18367.9319 0.0000 0.0000 34487.9215 -155203.9506 299.0971 -189691.8720 -155113.4230 299.5339 68.0678 102.3030 562750.1207 5.5107 5.5045 PRESSURE: 6603000 -26.8189 140.747 -58.9174 140.749 128.432 44.4041 -58.9183 44.4042 272.758 GPRESSURE: 6603000 32.5472 50.7321 -33.5355 172.32 184.927 64.5482 11.1639 77.5827 262.476 PRESSAVG: 6603000 -4.03607 -7.30357 -14.3968 -7.30355 6.13016 13.0624 -14.3968 13.0624 12.6193 GPRESSAVG: 6603000 -4.14435 -6.95786 -13.7299 -7.36113 6.1613 12.7136 -14.4248 13.253 12.6563 TIMING: 6603000 CPU: 17173.4, 0.00257141/step Wall: 17173.4, 0.00257141/step, 2.42642 hours remaining, 212.390625 MB of memory in use. ENERGY: 6603000 601.0771 1761.1179 1735.5702 96.6344 -212650.4137 18529.0543 0.0000 0.0000 34574.9000 -155352.0598 299.8515 -189926.9598 -155261.5981 299.0075 124.7904 159.9833 560961.5240 4.9045 4.8911 PRESSURE: 6604000 30.2779 46.0128 66.3039 46.0124 -214.605 -179.564 66.3038 -179.563 17.6402 GPRESSURE: 6604000 42.7471 129.27 78.3145 14.4155 -166.856 -195.263 13.5645 -134.525 64.3817 PRESSAVG: 6604000 11.1948 24.8592 6.85699 24.8592 -12.7968 -8.81073 6.85702 -8.81073 -15.6019 GPRESSAVG: 6604000 11.2358 24.8564 6.79657 24.9104 -12.6946 -8.54347 6.25443 -8.89858 -15.4384 TIMING: 6604000 CPU: 17175.9, 0.00257154/step Wall: 17175.9, 0.00257154/step, 2.42582 hours remaining, 212.390625 MB of memory in use. ENERGY: 6604000 613.2385 1771.2242 1739.5488 92.8312 -212079.4125 18099.2248 0.0000 0.0000 34312.6940 -155450.6509 297.5775 -189763.3449 -155356.6969 298.7508 -55.5623 -19.9091 560247.3699 -5.7346 -5.6324 LDB: ============= START OF LOAD BALANCING ============== 17180 LDB: ============== END OF LOAD BALANCING =============== 17180 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17180 LDB: ============= START OF LOAD BALANCING ============== 17180.2 LDB: Largest compute 5842 load 0.022511 is 18.9% of average load 0.119206 LDB: Average compute 0.001346 is 1.1% of average load 0.119206 LDB: TIME 17180.2 LOAD: AVG 0.119206 MAX 0.171257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 17180.2 LOAD: AVG 0.119206 MAX 0.171257 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 17180.2 LOAD: AVG 0.119206 MAX 0.171257 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: ============== END OF LOAD BALANCING =============== 17180.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17180.2 PRESSURE: 6605000 -51.4357 99.6791 99.3948 99.6789 35.103 -77.5064 99.3952 -77.5054 -386.644 GPRESSURE: 6605000 -18.8003 74.8505 11.204 147.694 22.8834 -59.2075 109.603 -102.079 -320.22 PRESSAVG: 6605000 25.4077 -0.700776 -13.4112 -0.700782 12.6622 -30.2684 -13.4111 -30.2684 -55.9491 GPRESSAVG: 6605000 25.3281 -0.233712 -14.0563 -1.19527 12.643 -29.9686 -12.7128 -30.6445 -55.7586 TIMING: 6605000 CPU: 17178.5, 0.00259039/step Wall: 17178.5, 0.00259039/step, 2.44289 hours remaining, 211.042969 MB of memory in use. ENERGY: 6605000 623.8396 1773.4134 1700.9274 104.1057 -212054.4444 17971.3357 0.0000 0.0000 34469.2061 -155411.6164 298.9348 -189880.8225 -155322.0305 299.2193 -134.3257 -105.3789 563306.5488 -5.9598 -5.9292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6605000 WRITING COORDINATES TO DCD FILE MD.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 258.749 -117.336 -209.43 -117.336 -283.013 -9.4982 -209.43 -9.49907 -65.2952 GPRESSURE: 6606000 301.605 -117.502 -96.977 -149.404 -251.132 -123.751 -169.256 -4.52628 -46.0068 PRESSAVG: 6606000 45.0158 -20.2653 -14.5665 -20.2652 -42.2038 8.6248 -14.5665 8.62476 11.8058 GPRESSAVG: 6606000 45.1923 -20.7884 -14.1159 -20.2158 -42.274 8.71851 -14.9848 8.69449 11.7157 TIMING: 6606000 CPU: 17181.1, 0.00259112/step Wall: 17181.1, 0.00259112/step, 2.44285 hours remaining, 211.042969 MB of memory in use. ENERGY: 6606000 614.5013 1800.7991 1710.6849 93.7221 -212266.7763 18145.1596 0.0000 0.0000 34551.8900 -155350.0194 299.6519 -189901.9093 -155255.5438 299.2013 -29.8532 1.4886 561699.9931 4.8726 4.8780 PRESSURE: 6607000 -193.726 -48.1156 -119.744 -48.1146 -400.878 11.2607 -119.744 11.2604 -70.9521 GPRESSURE: 6607000 -143.796 -76.2442 -201.071 -75.6304 -350.426 6.09432 -52.997 -13.5338 -86.1167 PRESSAVG: 6607000 14.2407 -31.1159 4.78494 -31.1159 3.77892 -7.32405 4.7849 -7.32407 -1.6241 GPRESSAVG: 6607000 14.0325 -31.1837 4.63695 -31.0238 3.59077 -7.56999 5.3688 -7.07348 -1.18383 TIMING: 6607000 CPU: 17183.7, 0.00256607/step Wall: 17183.7, 0.00256607/step, 2.41852 hours remaining, 211.042969 MB of memory in use. ENERGY: 6607000 597.7143 1841.3317 1727.9930 103.9464 -212144.1616 17879.8619 0.0000 0.0000 34619.0838 -155374.2306 300.2346 -189993.3143 -155279.1467 298.9443 -221.8523 -193.4459 562768.2827 5.4652 5.4798 PRESSURE: 6608000 8.04807 -167.534 -30.4972 -167.534 -149.719 -3.55187 -30.4969 -3.55088 68.4555 GPRESSURE: 6608000 50.4548 -99.1962 1.2478 -230.767 -133.162 60.8322 -52.5346 -55.7606 106.624 PRESSAVG: 6608000 19.9664 0.0362236 -4.04492 0.0362172 -15.3316 -13.1007 -4.0449 -13.1007 -2.14102 GPRESSAVG: 6608000 19.8086 0.505022 -4.25072 0.229451 -15.1922 -13.2375 -4.25498 -12.9624 -2.0997 TIMING: 6608000 CPU: 17186.3, 0.00257467/step Wall: 17186.3, 0.00257467/step, 2.42591 hours remaining, 211.042969 MB of memory in use. ENERGY: 6608000 576.3313 1804.9089 1745.4701 112.6509 -212489.5876 18284.6659 0.0000 0.0000 34354.8136 -155610.7468 297.9428 -189965.5605 -155517.8887 298.7912 -24.4051 7.9723 561903.4688 0.8312 0.8389 LDB: ============= START OF LOAD BALANCING ============== 17190.3 LDB: ============== END OF LOAD BALANCING =============== 17190.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17190.3 LDB: ============= START OF LOAD BALANCING ============== 17190.6 LDB: Largest compute 5842 load 0.020422 is 17.1% of average load 0.119171 LDB: Average compute 0.001344 is 1.1% of average load 0.119171 LDB: TIME 17190.6 LOAD: AVG 0.119171 MAX 0.169756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 17190.6 LOAD: AVG 0.119171 MAX 0.169756 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 17190.6 LOAD: AVG 0.119171 MAX 0.169756 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: ============== END OF LOAD BALANCING =============== 17190.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17190.6 PRESSURE: 6609000 145.019 49.8369 -13.0818 49.8369 104.832 -4.09658 -13.0819 -4.09573 -126.835 GPRESSURE: 6609000 180.733 99.8153 18.9974 43.8267 153.66 -43.4309 -22.7806 0.425237 -112.979 PRESSAVG: 6609000 21.7388 2.07521 -47.7905 2.07523 -49.4979 -9.62686 -47.7905 -9.62686 41.4832 GPRESSAVG: 6609000 21.7762 1.95432 -47.3371 1.90403 -49.4576 -9.6409 -47.6616 -10.0387 41.1056 TIMING: 6609000 CPU: 17188.8, 0.00258395/step Wall: 17188.8, 0.00258395/step, 2.43394 hours remaining, 211.871094 MB of memory in use. ENERGY: 6609000 576.4376 1791.8996 1730.7075 94.1189 -212313.5386 18318.2859 0.0000 0.0000 34305.5313 -155496.5579 297.5154 -189802.0892 -155405.2024 298.8757 41.0054 73.8046 560730.6675 4.5747 4.4748 PRESSURE: 6610000 -208.433 -115.14 255.489 -115.141 -51.6341 -119.768 255.488 -119.769 -370.088 GPRESSURE: 6610000 -173.611 -105.658 279.751 -43.8148 -43.7326 -97.0857 260.678 -131.341 -321.33 PRESSAVG: 6610000 -7.02532 2.72039 24.7203 2.72038 9.86335 7.28423 24.7203 7.28425 -6.8515 GPRESSAVG: 6610000 -7.06287 2.64763 25.11 2.35115 9.65153 7.27208 24.5114 7.24106 -6.73194 TIMING: 6610000 CPU: 17191.4, 0.00257549/step Wall: 17191.4, 0.00257549/step, 2.42525 hours remaining, 211.871094 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: 6610000 607.1751 1694.6998 1726.7787 100.8066 -211814.6722 17879.0140 0.0000 0.0000 34413.0373 -155393.1607 298.4477 -189806.1980 -155301.9796 298.8600 -210.0515 -179.5579 564205.1382 -1.3378 -1.3811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6610000 WRITING COORDINATES TO DCD FILE MD.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 -45.6435 -88.152 40.6992 -88.1527 -158.4 -70.2031 40.6993 -70.2033 100.758 GPRESSURE: 6611000 -81.6387 12.3173 97.1241 -138.885 -76.4287 -7.60112 72.8178 -126.299 156.247 PRESSAVG: 6611000 -18.3238 -2.60322 23.6956 -2.60323 15.5841 10.841 23.6956 10.841 9.96014 GPRESSAVG: 6611000 -18.3296 -2.56412 23.5616 -2.52442 15.6713 11.0774 24.2819 10.9064 9.72497 TIMING: 6611000 CPU: 17194.1, 0.00268821/step Wall: 17194.1, 0.00268821/step, 2.53065 hours remaining, 211.871094 MB of memory in use. ENERGY: 6611000 614.4288 1747.6099 1749.1746 103.6150 -212648.8436 18319.6522 0.0000 0.0000 34269.7365 -155844.6267 297.2049 -190114.3631 -155744.8666 297.6613 -34.4287 -0.6067 560846.9587 2.4068 2.3556 PRESSURE: 6612000 -112.683 130.059 22.5363 130.058 -56.7378 -93.56 22.5363 -93.5604 -96.8922 GPRESSURE: 6612000 -132.567 105.862 39.736 183.276 -7.42364 -114.369 19.8662 -165.357 -35.1205 PRESSAVG: 6612000 15.5144 -12.5427 16.5761 -12.5427 57.201 -16.4859 16.5761 -16.4859 -77.5048 GPRESSAVG: 6612000 15.327 -12.2321 16.7829 -12.7507 56.9229 -16.1113 16.0895 -16.5123 -77.397 TIMING: 6612000 CPU: 17196.7, 0.00257659/step Wall: 17196.7, 0.00257659/step, 2.42486 hours remaining, 211.871094 MB of memory in use. ENERGY: 6612000 624.1638 1820.4801 1697.0806 121.0346 -212678.5095 18293.5729 0.0000 0.0000 34600.7112 -155521.4662 300.0753 -190122.1774 -155425.9730 298.2894 -88.7710 -58.3704 561866.9164 -1.5965 -1.7157 LDB: ============= START OF LOAD BALANCING ============== 17200.7 LDB: ============== END OF LOAD BALANCING =============== 17200.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17200.7 LDB: ============= START OF LOAD BALANCING ============== 17201 LDB: Largest compute 5842 load 0.021078 is 17.7% of average load 0.119201 LDB: Average compute 0.001345 is 1.1% of average load 0.119201 LDB: TIME 17201 LOAD: AVG 0.119201 MAX 0.16911 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.816 MB LDB: TIME 17201 LOAD: AVG 0.119201 MAX 0.16911 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.816 MB LDB: TIME 17201 LOAD: AVG 0.119201 MAX 0.16911 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.816 MB LDB: ============== END OF LOAD BALANCING =============== 17201 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17201 PRESSURE: 6613000 20.0285 -78.8394 -55.3537 -78.8401 -91.4056 -174.427 -55.3531 -174.428 -138.416 GPRESSURE: 6613000 20.8314 -75.5583 -104.209 -67.3088 14.7299 -171.938 21.4274 -141.177 -144.157 PRESSAVG: 6613000 27.173 7.22631 -7.52579 7.22624 19.8825 -22.1135 -7.52579 -22.1135 -27.2349 GPRESSAVG: 6613000 27.4907 7.17112 -7.7887 7.44949 20.0446 -22.5933 -7.2285 -22.3817 -27.1956 TIMING: 6613000 CPU: 17199.3, 0.00258846/step Wall: 17199.3, 0.00258846/step, 2.43531 hours remaining, 210.273438 MB of memory in use. ENERGY: 6613000 600.9997 1773.9410 1734.0096 99.7243 -212314.0228 18128.0467 0.0000 0.0000 34352.7078 -155624.5937 297.9245 -189977.3015 -155530.3774 298.9038 -69.9312 -36.1987 560390.7573 6.6069 6.7799 PRESSURE: 6614000 -109.315 -76.6246 66.2864 -76.6251 24.7721 103.646 66.2862 103.647 -199.947 GPRESSURE: 6614000 -123.675 -61.7636 97.4722 -10.0466 52.6345 46.9815 67.696 55.4212 -115.755 PRESSAVG: 6614000 -1.34189 6.608 -1.77397 6.60804 15.0887 -2.71163 -1.77397 -2.71164 -8.29081 GPRESSAVG: 6614000 -1.55735 6.70931 -1.98282 6.48918 15.1762 -2.8663 -1.55011 -2.33161 -8.2273 TIMING: 6614000 CPU: 17201.9, 0.00257712/step Wall: 17201.9, 0.00257712/step, 2.42393 hours remaining, 210.273438 MB of memory in use. ENERGY: 6614000 572.5651 1768.6575 1758.1327 108.3399 -211823.5551 18061.2167 0.0000 0.0000 34524.4162 -155030.2271 299.4136 -189554.6432 -154944.2672 299.3711 -94.8302 -62.2650 562564.3863 1.8187 1.7972 PRESSURE: 6615000 -81.5096 101.982 -94.6885 101.982 -190.626 -93.2632 -94.6887 -93.262 -348.029 GPRESSURE: 6615000 -56.0686 93.5286 -109.956 105.123 -170.36 -61.2154 -64.6076 -103.068 -302.969 PRESSAVG: 6615000 22.4605 3.39782 3.57657 3.39781 9.34745 -2.46787 3.57659 -2.46791 -25.1208 GPRESSAVG: 6615000 22.3581 3.18912 3.73269 3.58235 9.21799 -2.31832 3.45847 -2.74786 -25.0792 TIMING: 6615000 CPU: 17204.4, 0.00256774/step Wall: 17204.4, 0.00256774/step, 2.41439 hours remaining, 210.273438 MB of memory in use. ENERGY: 6615000 616.3889 1802.4625 1705.7241 110.1858 -211654.9763 17697.5856 0.0000 0.0000 34680.3077 -155042.3217 300.7656 -189722.6294 -154944.3184 299.9082 -206.7218 -176.4655 562714.7913 2.2290 2.1656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6615000 WRITING VELOCITIES TO RESTART FILE AT STEP 6615000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6615000 WRITING COORDINATES TO RESTART FILE AT STEP 6615000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6616000 -87.8128 10.7964 3.06079 10.795 66.4029 -0.69157 3.06069 -0.691846 -196.266 GPRESSURE: 6616000 -110.156 105.021 0.644702 90.8019 123.571 2.70029 -10.712 22.1433 -138.765 PRESSAVG: 6616000 -18.0054 15.0353 -7.0601 15.0353 -5.94809 -2.19267 -7.06015 -2.19264 28.6139 GPRESSAVG: 6616000 -17.8529 14.9931 -7.29924 15.2788 -6.03632 -2.44395 -6.89259 -1.6642 28.472 TIMING: 6616000 CPU: 17207, 0.0025964/step Wall: 17207, 0.0025964/step, 2.44062 hours remaining, 210.273438 MB of memory in use. ENERGY: 6616000 586.1177 1808.6377 1702.2549 100.7816 -211881.4795 18060.0094 0.0000 0.0000 34627.3616 -154996.3167 300.3064 -189623.6782 -154894.5879 300.0353 -72.5586 -41.7836 562202.0801 1.5535 1.5276 LDB: ============= START OF LOAD BALANCING ============== 17211.1 LDB: ============== END OF LOAD BALANCING =============== 17211.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17211.1 LDB: ============= START OF LOAD BALANCING ============== 17211.3 LDB: Largest compute 5841 load 0.020481 is 17.2% of average load 0.119199 LDB: Average compute 0.001347 is 1.1% of average load 0.119199 LDB: TIME 17211.3 LOAD: AVG 0.119199 MAX 0.168059 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 17211.3 LOAD: AVG 0.119199 MAX 0.168059 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 17211.3 LOAD: AVG 0.119199 MAX 0.168059 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17211.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17211.3 PRESSURE: 6617000 -274.086 -47.8302 -121.785 -47.8311 -199.455 -78.6059 -121.785 -78.6055 -38.1722 GPRESSURE: 6617000 -244.897 -53.4898 -196.473 -3.22805 -176.663 -11.7595 -35.4505 -106.013 -6.31084 PRESSAVG: 6617000 -22.9962 -12.2621 -3.52582 -12.2622 -0.602639 19.8309 -3.52582 19.8309 23.066 GPRESSAVG: 6617000 -22.8755 -12.1327 -3.68971 -12.6177 -0.475185 20.2286 -3.75927 19.6059 23.1145 TIMING: 6617000 CPU: 17209.6, 0.00258827/step Wall: 17209.6, 0.00258827/step, 2.43226 hours remaining, 210.585938 MB of memory in use. ENERGY: 6617000 611.7485 1822.4104 1727.0194 99.2178 -211613.9869 17917.0758 0.0000 0.0000 34348.3611 -155088.1538 297.8868 -189436.5149 -154996.7482 299.6134 -170.5710 -142.6235 563613.0258 -0.1776 -0.0787 PRESSURE: 6618000 -19.9647 17.8366 44.6526 17.8367 -431.866 169.757 44.653 169.757 -141.839 GPRESSURE: 6618000 33.9445 -27.9742 91.4829 16.818 -392.283 79.4525 -5.39 198.864 -134.075 PRESSAVG: 6618000 31.8252 -4.02198 -44.6885 -4.02199 -11.9876 -0.732158 -44.6885 -0.73215 -27.3577 GPRESSAVG: 6618000 32.0445 -3.71877 -44.2615 -4.13279 -12.1235 -0.829046 -44.6511 -0.622526 -27.2385 TIMING: 6618000 CPU: 17212.2, 0.00257469/step Wall: 17212.2, 0.00257469/step, 2.41878 hours remaining, 210.585938 MB of memory in use. ENERGY: 6618000 580.2773 1829.5473 1706.1460 95.9328 -211797.1060 17778.0718 0.0000 0.0000 34452.9015 -155354.2295 298.7934 -189807.1310 -155260.1098 300.0605 -197.8897 -164.1377 562431.5554 -2.5067 -2.4392 PRESSURE: 6619000 -170.436 -114.873 -171.217 -114.872 -120.828 -21.7958 -171.216 -21.7957 29.6294 GPRESSURE: 6619000 -138.258 -192.009 -128.604 -82.9598 -90.866 24.1895 -216.958 -15.9046 73.9278 PRESSAVG: 6619000 -16.1463 -12.2087 -0.40813 -12.2087 13.4598 17.9238 -0.40817 17.9239 -10.7181 GPRESSAVG: 6619000 -16.2953 -12.3792 -0.534001 -12.4045 13.6577 17.8838 -0.195121 17.8503 -10.5747 TIMING: 6619000 CPU: 17214.8, 0.00257739/step Wall: 17214.8, 0.00257739/step, 2.4206 hours remaining, 210.585938 MB of memory in use. ENERGY: 6619000 574.7837 1779.1037 1727.5544 109.6345 -212333.3748 18181.2150 0.0000 0.0000 34573.9440 -155387.1396 299.8432 -189961.0836 -155288.5965 299.7342 -87.2113 -51.7322 562861.0176 -4.4682 -4.4041 PRESSURE: 6620000 -186.474 -24.725 25.2397 -24.7254 76.6329 -4.18414 25.2396 -4.18496 -239.979 GPRESSURE: 6620000 -148.457 -76.6772 -56.1535 -55.383 94.9192 26.2766 -21.4428 -19.0403 -189.407 PRESSAVG: 6620000 16.6122 -32.3684 -14.576 -32.3684 5.93581 -10.6086 -14.5761 -10.6086 -11.7856 GPRESSAVG: 6620000 16.6621 -32.7344 -14.7587 -31.7442 5.62578 -10.567 -14.8292 -10.781 -11.5494 TIMING: 6620000 CPU: 17217.3, 0.00257842/step Wall: 17217.3, 0.00257842/step, 2.42085 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: 6620000 619.4505 1720.6666 1731.8323 87.0108 -212408.9081 18163.7654 0.0000 0.0000 34331.4396 -155754.7428 297.7400 -190086.1825 -155658.4306 298.3370 -116.6068 -80.9816 561156.3591 3.5875 3.5795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6620000 WRITING COORDINATES TO DCD FILE MD.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 ============== 17221.4 LDB: ============== END OF LOAD BALANCING =============== 17221.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17221.4 LDB: ============= START OF LOAD BALANCING ============== 17221.7 LDB: Largest compute 5841 load 0.020369 is 17.1% of average load 0.119094 LDB: Average compute 0.001342 is 1.1% of average load 0.119094 LDB: TIME 17221.7 LOAD: AVG 0.119094 MAX 0.173948 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 17221.7 LOAD: AVG 0.119094 MAX 0.173948 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 17221.7 LOAD: AVG 0.119094 MAX 0.173948 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 17221.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17221.7 PRESSURE: 6621000 -66.4848 -115.97 -35.0788 -115.97 -35.3512 54.9751 -35.0789 54.9745 -254.001 GPRESSURE: 6621000 -22.8551 -112.431 -32.8245 -133.624 -78.844 -37.8554 -38.8919 100.479 -157.893 PRESSAVG: 6621000 -16.1722 -40.9543 -3.27186 -40.9543 35.296 0.494851 -3.27187 0.494869 -12.3841 GPRESSAVG: 6621000 -16.2062 -40.3856 -3.78244 -41.0041 35.4954 0.755622 -3.07151 0.38808 -12.3043 TIMING: 6621000 CPU: 17219.9, 0.00261631/step Wall: 17219.9, 0.00261631/step, 2.45569 hours remaining, 210.910156 MB of memory in use. ENERGY: 6621000 565.4997 1771.5835 1739.1366 107.2662 -212360.2082 18191.7178 0.0000 0.0000 34453.0359 -155531.9684 298.7946 -189985.0044 -155436.9654 298.0392 -118.6123 -86.5306 563106.9529 2.2465 2.3283 PRESSURE: 6622000 48.6871 -32.0301 135.238 -32.0292 -214.658 -39.1254 135.237 -39.1265 -138.999 GPRESSURE: 6622000 19.9552 35.4332 155.638 -90.4432 -120.312 -23.6589 128.728 -51.8848 -99.6108 PRESSAVG: 6622000 -42.3934 -10.1847 -24.6673 -10.1846 44.3009 -7.99618 -24.6673 -7.99618 0.602496 GPRESSAVG: 6622000 -42.4996 -10.4083 -23.8869 -10.5483 44.413 -7.64341 -24.4477 -8.2068 0.724483 TIMING: 6622000 CPU: 17222.5, 0.00257757/step Wall: 17222.5, 0.00257757/step, 2.41862 hours remaining, 210.910156 MB of memory in use. ENERGY: 6622000 627.1169 1805.1601 1730.8957 100.5727 -212243.2349 18167.8099 0.0000 0.0000 34597.1220 -155214.5577 300.0442 -189811.6796 -155123.7051 298.6380 -101.6566 -66.6558 562558.9780 0.8366 0.8793 PRESSURE: 6623000 -101.807 88.279 -80.7369 88.2796 -264.02 20.0546 -80.738 20.0535 -347.284 GPRESSURE: 6623000 -124.413 98.7224 7.46244 82.2284 -161.116 -12.3358 -154.832 -46.9982 -328.013 PRESSAVG: 6623000 12.734 -18.9902 -32.4466 -18.9902 -19.53 7.56582 -32.4466 7.56586 13.0773 GPRESSAVG: 6623000 12.7325 -19.0438 -32.4934 -19.2251 -19.4537 7.15185 -32.9758 7.44297 12.7497 TIMING: 6623000 CPU: 17225.1, 0.00257043/step Wall: 17225.1, 0.00257043/step, 2.4112 hours remaining, 210.910156 MB of memory in use. ENERGY: 6623000 632.0677 1847.6770 1725.5310 99.5212 -211951.2562 17830.5604 0.0000 0.0000 34547.7811 -155268.1176 299.6163 -189815.8987 -155167.1040 298.9592 -237.7037 -204.5138 562103.7935 2.0938 2.0095 PRESSURE: 6624000 150.571 -152.021 288.749 -152.021 38.8601 -21.3684 288.749 -21.3685 -2.6444 GPRESSURE: 6624000 150.095 -118.231 266.789 -160.753 31.7964 -17.4726 239.187 22.2986 98.9491 PRESSAVG: 6624000 -10.0424 22.2296 -17.1187 22.2296 -14.9615 17.0887 -17.1187 17.0887 9.2518 GPRESSAVG: 6624000 -9.99193 21.6904 -17.1178 22.5468 -15.2552 17.1048 -16.6512 17.233 9.46985 TIMING: 6624000 CPU: 17227.7, 0.00256575/step Wall: 17227.7, 0.00256575/step, 2.4061 hours remaining, 210.910156 MB of memory in use. ENERGY: 6624000 574.5373 1812.0843 1725.9528 99.1866 -212306.0422 18257.9794 0.0000 0.0000 34511.0676 -155325.2342 299.2979 -189836.3018 -155231.5984 298.9536 62.2622 93.6134 561036.9699 -5.2507 -5.2591 LDB: ============= START OF LOAD BALANCING ============== 17231.7 LDB: ============== END OF LOAD BALANCING =============== 17231.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17231.7 LDB: ============= START OF LOAD BALANCING ============== 17232 LDB: Largest compute 5842 load 0.021830 is 18.3% of average load 0.119222 LDB: Average compute 0.001341 is 1.1% of average load 0.119222 LDB: TIME 17232 LOAD: AVG 0.119222 MAX 0.169257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 17232 LOAD: AVG 0.119222 MAX 0.169257 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 17232 LOAD: AVG 0.119222 MAX 0.169257 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17232 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17232 PRESSURE: 6625000 29.913 -38.5084 180.483 -38.5084 197.629 -167.006 180.483 -167.005 15.5854 GPRESSURE: 6625000 44.1485 -96.7565 110.675 -35.7009 254.691 -243.746 222.612 -139.669 58.7735 PRESSAVG: 6625000 16.7613 3.24273 -1.47818 3.24271 10.5945 -3.30645 -1.47812 -3.30637 -21.4959 GPRESSAVG: 6625000 16.5272 3.69842 -1.67248 2.81814 10.9404 -3.2922 -1.64275 -2.982 -21.8686 TIMING: 6625000 CPU: 17230.2, 0.00258232/step Wall: 17230.2, 0.00258232/step, 2.42093 hours remaining, 212.640625 MB of memory in use. ENERGY: 6625000 593.9522 1788.7738 1757.1031 94.2051 -212300.0155 18387.8736 0.0000 0.0000 34344.1944 -155333.9133 297.8507 -189678.1077 -155249.9819 299.0181 81.0423 119.2044 562269.7519 1.9533 1.8663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6625000 WRITING COORDINATES TO DCD FILE MD.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 -367.04 -41.6749 53.3919 -41.6741 -301.785 -100.755 53.3928 -100.754 -287.274 GPRESSURE: 6626000 -327.227 43.4102 60.0081 -98.0489 -255.571 -94.6661 88.9638 -36.1338 -276.411 PRESSAVG: 6626000 -16.0192 -17.9948 -0.0991518 -17.9949 5.41687 1.10283 -0.099164 1.10286 10.5744 GPRESSAVG: 6626000 -16.1493 -18.2475 -0.11591 -17.8326 5.24424 1.03226 0.275741 1.26415 10.7571 TIMING: 6626000 CPU: 17232.9, 0.00260944/step Wall: 17232.9, 0.00260944/step, 2.44563 hours remaining, 212.843750 MB of memory in use. ENERGY: 6626000 640.4654 1755.0089 1738.1605 98.9137 -212127.2255 18095.2138 0.0000 0.0000 34471.8697 -155327.5934 298.9579 -189799.4631 -155237.7444 299.5393 -318.6998 -286.4028 563027.1535 -0.0093 -0.0493 PRESSURE: 6627000 53.6418 204.828 44.8004 204.829 9.49657 -115.696 44.7997 -115.696 218.184 GPRESSURE: 6627000 96.8686 193.461 -19.8947 148.978 82.3438 -83.7886 81.0452 -119.83 202.286 PRESSAVG: 6627000 -15.272 23.2842 8.99767 23.2842 13.4788 3.78781 8.99773 3.7878 -7.92815 GPRESSAVG: 6627000 -15.2571 23.4509 8.91582 23.3222 13.9116 4.04094 9.09793 3.53717 -8.26623 TIMING: 6627000 CPU: 17235.4, 0.00256142/step Wall: 17235.4, 0.00256142/step, 2.3999 hours remaining, 212.843750 MB of memory in use. ENERGY: 6627000 587.3173 1758.9127 1716.1094 92.4793 -212705.5118 18428.2864 0.0000 0.0000 34839.8736 -155282.5330 302.1495 -190122.4066 -155181.3727 299.5506 93.7743 127.1660 560777.5061 -3.2404 -3.2039 PRESSURE: 6628000 -12.9407 159.932 90.3099 159.932 190.407 -13.2675 90.3091 -13.2672 165.375 GPRESSURE: 6628000 26.7219 64.717 125.337 255.448 212.539 3.61946 166.53 15.0229 213.303 PRESSAVG: 6628000 -43.9532 -1.23452 4.32062 -1.2345 9.56169 -2.77783 4.32066 -2.77783 11.9948 GPRESSAVG: 6628000 -43.5977 -1.32346 4.69042 -1.06127 9.1839 -2.28446 4.27321 -2.83863 12.2573 TIMING: 6628000 CPU: 17238, 0.00256937/step Wall: 17238, 0.00256937/step, 2.40664 hours remaining, 212.843750 MB of memory in use. ENERGY: 6628000 582.0747 1806.2852 1724.9172 102.5038 -212500.7824 18562.7014 0.0000 0.0000 34343.4260 -155378.8740 297.8440 -189722.3000 -155285.0290 299.2867 114.2803 150.8543 561824.4342 -7.4656 -7.3855 LDB: ============= START OF LOAD BALANCING ============== 17242 LDB: ============== END OF LOAD BALANCING =============== 17242 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17242 LDB: ============= START OF LOAD BALANCING ============== 17242.3 LDB: Largest compute 5842 load 0.021549 is 18.1% of average load 0.119288 LDB: Average compute 0.001339 is 1.1% of average load 0.119288 LDB: TIME 17242.3 LOAD: AVG 0.119288 MAX 0.168838 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.516 MB LDB: TIME 17242.3 LOAD: AVG 0.119288 MAX 0.168838 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.516 MB LDB: TIME 17242.3 LOAD: AVG 0.119288 MAX 0.168838 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17242.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17242.3 PRESSURE: 6629000 62.6817 -64.7356 -113.714 -64.7354 133.441 1.10691 -113.713 1.10559 162.537 GPRESSURE: 6629000 140.828 -68.4743 -96.072 -98.3914 169.653 67.7634 -99.3764 -80.0106 147.469 PRESSAVG: 6629000 13.531 17.0993 -6.80602 17.0993 -5.80165 13.6158 -6.80602 13.6157 -1.41668 GPRESSAVG: 6629000 13.5036 17.1011 -6.56502 16.9651 -5.54135 13.3521 -7.27226 13.8553 -1.59243 TIMING: 6629000 CPU: 17240.6, 0.00257704/step Wall: 17240.6, 0.00257704/step, 2.41311 hours remaining, 210.273438 MB of memory in use. ENERGY: 6629000 604.1074 1817.6005 1765.8988 97.8453 -212501.3458 18479.5880 0.0000 0.0000 34388.6591 -155347.6467 298.2363 -189736.3057 -155259.4277 298.9943 119.5532 152.6500 561946.5742 2.1042 2.1233 PRESSURE: 6630000 79.9245 74.0728 -25.5844 74.0728 107.077 17.2748 -25.5847 17.2748 75.4032 GPRESSURE: 6630000 96.7369 141.005 -86.4466 -12.2287 131.848 -33.3564 56.2932 40.9061 143.267 PRESSAVG: 6630000 12.2752 3.42856 13.0422 3.42857 -0.571301 4.80344 13.0422 4.80347 -34.3361 GPRESSAVG: 6630000 12.2546 3.6103 12.6133 3.2785 -0.514756 4.2862 13.2196 5.14873 -34.3425 TIMING: 6630000 CPU: 17243.1, 0.00256754/step Wall: 17243.1, 0.00256754/step, 2.4035 hours remaining, 210.273438 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: 6630000 611.8517 1817.5454 1736.0004 102.5542 -212695.2117 18442.4409 0.0000 0.0000 34681.5735 -155303.2455 300.7766 -189984.8190 -155209.9899 298.9508 87.4682 123.9507 561989.2653 -7.5441 -7.5342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6630000 WRITING COORDINATES TO DCD FILE MD.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 -296.968 68.9237 93.8655 68.9236 -118.687 -104.045 93.8656 -104.045 -89.5426 GPRESSURE: 6631000 -229.205 27.3174 103.288 62.0098 -99.4846 -100.856 61.0693 -170.009 -98.8505 PRESSAVG: 6631000 -5.09201 17.7485 15.8599 17.7485 7.69448 -13.3413 15.8599 -13.3413 -13.0035 GPRESSAVG: 6631000 -5.17509 17.63 15.7476 18.0996 7.50826 -13.1967 15.4775 -13.8002 -12.7989 TIMING: 6631000 CPU: 17245.7, 0.00261091/step Wall: 17245.7, 0.00261091/step, 2.44338 hours remaining, 210.273438 MB of memory in use. ENERGY: 6631000 620.1324 1765.2309 1728.8833 98.2312 -212036.5376 18097.5844 0.0000 0.0000 34366.3506 -155360.1249 298.0428 -189726.4755 -155263.3302 299.4520 -168.3991 -142.5133 563229.3964 -3.4670 -3.4886 PRESSURE: 6632000 -107.467 74.9841 97.0957 74.9836 -196.204 -10.9538 97.0947 -10.9546 182.405 GPRESSURE: 6632000 -116.29 -32.7826 115.117 158.805 -73.2256 8.43794 81.288 -42.1177 172.068 PRESSAVG: 6632000 6.55447 -0.680078 -13.9849 -0.680083 8.78818 -21.9232 -13.9849 -21.9231 -15.313 GPRESSAVG: 6632000 6.669 -0.67079 -13.8755 -1.15628 8.90123 -21.6191 -14.0775 -22.3652 -15.4209 TIMING: 6632000 CPU: 17248.3, 0.00257032/step Wall: 17248.3, 0.00257032/step, 2.40467 hours remaining, 210.273438 MB of memory in use. ENERGY: 6632000 604.3422 1750.0311 1707.7465 90.9657 -212230.5980 18231.9444 0.0000 0.0000 34409.9891 -155435.5790 298.4213 -189845.5681 -155346.1651 298.6522 -40.4220 -5.8161 561863.7910 0.0099 0.0498 LDB: ============= START OF LOAD BALANCING ============== 17252.3 LDB: ============== END OF LOAD BALANCING =============== 17252.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17252.3 LDB: ============= START OF LOAD BALANCING ============== 17252.6 LDB: Largest compute 5842 load 0.022315 is 18.7% of average load 0.119273 LDB: Average compute 0.001339 is 1.1% of average load 0.119273 LDB: TIME 17252.6 LOAD: AVG 0.119273 MAX 0.172048 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 17252.6 LOAD: AVG 0.119273 MAX 0.172048 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: TIME 17252.6 LOAD: AVG 0.119273 MAX 0.172048 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17252.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 17252.6 Info: useSync: 0 useProxySync: 0 PRESSURE: 6633000 -194.755 -189.726 -11.5824 -189.726 -165.341 7.18561 -11.5823 7.18644 -215.481 GPRESSURE: 6633000 -179.804 -154.791 47.0326 -222.247 -134.578 -17.8682 33.0219 92.3624 -159.951 PRESSAVG: 6633000 -35.7857 6.49186 -15.1716 6.49187 38.4037 -26.6671 -15.1717 -26.6672 -9.80082 GPRESSAVG: 6633000 -35.6426 6.9461 -15.0063 6.60676 38.4609 -27.0527 -15.691 -26.1573 -9.90927 TIMING: 6633000 CPU: 17250.9, 0.00258686/step Wall: 17250.9, 0.00258686/step, 2.41943 hours remaining, 211.097656 MB of memory in use. ENERGY: 6633000 598.1768 1791.8798 1724.2748 98.7857 -211938.3752 18040.3991 0.0000 0.0000 34533.0713 -155151.7877 299.4887 -189684.8591 -155055.8066 299.2306 -191.8593 -158.1112 563001.2171 -2.3943 -2.3636 PRESSURE: 6634000 328.974 -117.172 -159.878 -117.171 -106.484 163.497 -159.878 163.496 69.9499 GPRESSURE: 6634000 334.788 -58.1431 -152.097 -119.382 -45.0996 83.2052 -65.4074 232.193 102.003 PRESSAVG: 6634000 -2.17855 13.4621 -1.09089 13.4622 5.79599 -17.4321 -1.09084 -17.4321 6.42333 GPRESSAVG: 6634000 -2.17522 12.9689 -1.83027 13.7884 6.01052 -17.3155 -0.433579 -17.7289 6.4229 TIMING: 6634000 CPU: 17253.5, 0.0025696/step Wall: 17253.5, 0.0025696/step, 2.40258 hours remaining, 211.097656 MB of memory in use. ENERGY: 6634000 627.2438 1793.2227 1746.4065 94.4383 -212383.7512 18576.4299 0.0000 0.0000 34505.0835 -155040.9265 299.2460 -189546.0100 -154941.2846 299.4813 97.4801 130.5637 561759.4255 3.3469 3.4194 PRESSURE: 6635000 -171.487 -234.248 109.194 -234.248 -158.504 50.0628 109.193 50.0644 -65.8508 GPRESSURE: 6635000 -190.871 -236.732 123.55 -130.886 -90.09 25.959 123.559 156.109 -30.3545 PRESSAVG: 6635000 22.5739 -2.38375 4.17739 -2.38375 -34.7462 35.3196 4.17745 35.3196 23.7238 GPRESSAVG: 6635000 22.6984 -2.25795 4.80782 -2.38649 -34.7685 35.5895 3.97177 35.353 23.7439 TIMING: 6635000 CPU: 17256, 0.00256927/step Wall: 17256, 0.00256927/step, 2.40155 hours remaining, 211.097656 MB of memory in use. ENERGY: 6635000 617.2889 1780.2461 1697.7203 99.8448 -211632.9831 17952.8974 0.0000 0.0000 34478.5104 -155006.4751 299.0155 -189484.9856 -154911.9884 300.4190 -131.9473 -103.7718 562442.1567 3.8505 3.8913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6635000 WRITING COORDINATES TO DCD FILE MD.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 90.807 -60.5104 61.2417 -60.5113 180.506 89.5443 61.2416 89.5441 -3.6796 GPRESSURE: 6636000 89.1047 -21.7401 66.6081 -86.0623 228.358 78.4706 5.87788 119.096 48.1203 PRESSAVG: 6636000 17.5941 6.89641 -0.821625 6.89641 -13.1118 32.68 -0.821649 32.68 -7.98552 GPRESSAVG: 6636000 17.4986 6.90376 -0.840766 6.39848 -13.3596 32.7133 -0.524202 32.9654 -7.74757 TIMING: 6636000 CPU: 17258.6, 0.00258405/step Wall: 17258.6, 0.00258405/step, 2.41466 hours remaining, 211.097656 MB of memory in use. ENERGY: 6636000 593.6937 1745.7318 1732.4646 102.7771 -212222.1810 18411.7645 0.0000 0.0000 34655.6098 -154980.1395 300.5514 -189635.7493 -154888.0610 300.1986 89.2111 121.8611 563816.4905 -1.1677 -1.2029 LDB: ============= START OF LOAD BALANCING ============== 17262.7 LDB: ============== END OF LOAD BALANCING =============== 17262.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17262.7 LDB: ============= START OF LOAD BALANCING ============== 17262.9 LDB: Largest compute 5841 load 0.019867 is 16.7% of average load 0.119205 LDB: Average compute 0.001337 is 1.1% of average load 0.119205 LDB: TIME 17262.9 LOAD: AVG 0.119205 MAX 0.173078 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.898 MB LDB: TIME 17262.9 LOAD: AVG 0.119205 MAX 0.173078 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.102 MB LDB: TIME 17262.9 LOAD: AVG 0.119205 MAX 0.173078 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.102 MB LDB: ============== END OF LOAD BALANCING =============== 17262.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17262.9 PRESSURE: 6637000 14.3237 -58.8222 -179.414 -58.8214 74.2754 -18.4467 -179.415 -18.4483 123.675 GPRESSURE: 6637000 48.4959 -113.833 -152.284 -19.6215 79.8298 -86.8013 -241.659 85.0385 183.256 PRESSAVG: 6637000 28.5082 -2.30761 -45.2854 -2.30763 -24.9633 4.54081 -45.2854 4.5408 -0.992648 GPRESSAVG: 6637000 28.858 -2.27834 -45.3146 -2.75022 -25.0154 4.68378 -45.3101 4.37737 -1.40565 TIMING: 6637000 CPU: 17261.2, 0.00258993/step Wall: 17261.2, 0.00258993/step, 2.41942 hours remaining, 210.585938 MB of memory in use. ENERGY: 6637000 616.2290 1763.3199 1720.3763 107.2559 -212460.4259 18346.6737 0.0000 0.0000 34600.2632 -155306.3079 300.0714 -189906.5712 -155213.0078 299.4791 70.7579 103.8607 562305.8714 0.8508 0.8123 PRESSURE: 6638000 -21.107 46.1615 -72.046 46.1615 22.9069 -48.7827 -72.0449 -48.7839 260.316 GPRESSURE: 6638000 4.97808 91.203 -25.801 30.4754 32.1438 -45.928 -18.0312 -55.6413 323.778 PRESSAVG: 6638000 -0.037698 -43.945 -0.222364 -43.945 -5.69377 -17.5251 -0.222349 -17.5251 11.4418 GPRESSAVG: 6638000 -0.367837 -44.1796 -0.3211 -43.7905 -5.52564 -17.486 -0.296318 -17.9136 11.8205 TIMING: 6638000 CPU: 17263.8, 0.0025691/step Wall: 17263.8, 0.0025691/step, 2.39925 hours remaining, 210.585938 MB of memory in use. ENERGY: 6638000 609.7501 1807.5780 1742.1882 108.0806 -212467.3593 18377.8942 0.0000 0.0000 34478.4680 -155343.4002 299.0152 -189821.8682 -155249.8110 299.1640 87.3719 120.2998 561481.0673 1.9034 1.9757 PRESSURE: 6639000 -146.226 55.3591 175.547 55.3597 145.887 61.0458 175.547 61.0457 -10.4745 GPRESSURE: 6639000 -159.993 78.0472 216.042 41.9592 215.297 94.6453 145.25 62.3353 41.1823 PRESSAVG: 6639000 -1.75999 0.277254 16.8254 0.277273 1.13294 -4.50422 16.8254 -4.50425 -8.74674 GPRESSAVG: 6639000 -1.7815 0.11169 17.0964 0.63767 1.02949 -4.73908 16.6049 -4.11059 -8.46491 TIMING: 6639000 CPU: 17266.4, 0.00257762/step Wall: 17266.4, 0.00257762/step, 2.40649 hours remaining, 210.585938 MB of memory in use. ENERGY: 6639000 633.3960 1838.8029 1709.8854 99.6220 -212271.4927 18396.6541 0.0000 0.0000 34605.5099 -154987.6224 300.1169 -189593.1323 -154893.4448 299.1418 -3.6046 32.1622 563472.5851 -3.1246 -3.0723 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 6640000 -218.767 212.673 -38.0598 212.673 -128.13 37.6349 -38.0592 37.635 -199.323 GPRESSURE: 6640000 -176.502 240.589 -37.6245 169.896 -97.7064 126.891 -113.78 -52.0497 -177.659 PRESSAVG: 6640000 -17.4693 10.5227 4.48208 10.5227 0.580249 9.8163 4.4821 9.81637 10.7969 GPRESSAVG: 6640000 -17.5938 10.9726 4.49653 10.2095 0.66632 10.0011 4.67014 9.69945 10.6862 TIMING: 6640000 CPU: 17269, 0.00266293/step Wall: 17269, 0.00266293/step, 2.4854 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: 6640000 594.7983 1824.4261 1721.2261 101.8442 -211995.4821 18096.0384 0.0000 0.0000 34471.4396 -155185.7094 298.9542 -189657.1490 -155093.5387 299.9386 -182.0733 -150.6225 563645.9903 -2.0307 -2.0804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6640000 LDB: ============= START OF LOAD BALANCING ============== 17273.1 LDB: ============== END OF LOAD BALANCING =============== 17273.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17273.1 LDB: ============= START OF LOAD BALANCING ============== 17273.3 LDB: Largest compute 5842 load 0.021152 is 17.7% of average load 0.119208 LDB: Average compute 0.001339 is 1.1% of average load 0.119208 LDB: TIME 17273.3 LOAD: AVG 0.119208 MAX 0.17086 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 17273.3 LOAD: AVG 0.119208 MAX 0.17086 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: TIME 17273.3 LOAD: AVG 0.119208 MAX 0.17086 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17273.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17273.3 PRESSURE: 6641000 -15.9303 -75.9263 43.2368 -75.9266 170.614 -110.91 43.2366 -110.911 4.86821 GPRESSURE: 6641000 41.5063 -114.093 136.663 -79.7002 240.703 -47.9176 39.5997 -115.809 -28.1955 PRESSAVG: 6641000 1.11251 41.9889 -11.626 41.9889 3.57241 37.3568 -11.626 37.3568 -8.81187 GPRESSAVG: 6641000 1.18761 41.9768 -11.6967 42.0854 3.5736 37.5201 -11.555 37.1301 -8.76578 TIMING: 6641000 CPU: 17271.6, 0.00258499/step Wall: 17271.6, 0.00258499/step, 2.41194 hours remaining, 211.296875 MB of memory in use. ENERGY: 6641000 632.4213 1850.6648 1753.3922 102.0306 -212085.8799 18320.9821 0.0000 0.0000 34361.8697 -155064.5192 298.0040 -189426.3889 -154971.0556 299.2290 53.1840 84.6713 562871.3775 -1.3757 -1.3349 PRESSURE: 6642000 26.662 46.631 73.4319 46.6303 177.14 -163.349 73.4316 -163.351 75.6803 GPRESSURE: 6642000 79.3167 68.4311 47.2335 31.9453 222.505 -205.152 64.4722 -25.4473 84.9343 PRESSAVG: 6642000 -3.62939 8.7047 16.2856 8.70469 14.199 20.5086 16.2856 20.5086 -15.5838 GPRESSAVG: 6642000 -3.51512 8.27328 16.1122 8.84854 14.1017 20.5418 16.2871 20.5293 -15.9204 TIMING: 6642000 CPU: 17274.2, 0.00256689/step Wall: 17274.2, 0.00256689/step, 2.39434 hours remaining, 211.296875 MB of memory in use. ENERGY: 6642000 619.1652 1803.3108 1741.6170 110.3008 -212758.8700 18511.0323 0.0000 0.0000 34438.5379 -155534.9060 298.6689 -189973.4439 -155447.9697 299.2657 93.1607 128.9188 560099.5568 -1.6714 -1.7779 PRESSURE: 6643000 -306.009 167.08 -20.2052 167.081 56.7012 -28.5005 -20.2044 -28.5007 -359.827 GPRESSURE: 6643000 -235.614 198.385 -111.577 245.509 29.8622 12.9197 52.6033 -75.0397 -309.222 PRESSAVG: 6643000 -17.2669 38.4037 -1.88853 38.4037 3.72002 8.1 -1.88853 8.09997 -0.0212675 GPRESSAVG: 6643000 -17.2968 38.4326 -1.84356 38.4618 3.88711 7.97586 -1.61059 7.97858 0.0503458 TIMING: 6643000 CPU: 17276.7, 0.00257332/step Wall: 17276.7, 0.00257332/step, 2.39962 hours remaining, 211.296875 MB of memory in use. ENERGY: 6643000 645.9648 1781.1767 1716.5899 99.8150 -212414.2516 18131.9124 0.0000 0.0000 34442.2939 -155596.4990 298.7014 -190038.7929 -155506.6326 298.3726 -203.0451 -171.6580 562499.5738 -4.5227 -4.4531 PRESSURE: 6644000 -60.0094 18.2848 93.7903 18.285 -133.448 -11.0515 93.7891 -11.0523 173.235 GPRESSURE: 6644000 -52.0108 -28.6881 66.6735 -24.6831 -69.2826 18.259 102.334 -51.1776 200.248 PRESSAVG: 6644000 0.60371 0.643917 3.08462 0.643913 14.17 12.1047 3.0847 12.1047 -8.04423 GPRESSAVG: 6644000 0.560131 0.966298 2.79031 0.31592 14.1785 11.9312 2.6569 12.0879 -7.87302 TIMING: 6644000 CPU: 17279.3, 0.00256275/step Wall: 17279.3, 0.00256275/step, 2.38905 hours remaining, 211.296875 MB of memory in use. ENERGY: 6644000 605.7814 1767.7596 1765.4001 102.0932 -212361.1554 18217.7194 0.0000 0.0000 34425.5275 -155476.8742 298.5560 -189902.4017 -155387.4527 299.0092 -6.7408 26.3181 561252.9985 2.2432 2.2885 LDB: ============= START OF LOAD BALANCING ============== 17283.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17283.3 LDB: =============== DONE WITH MIGRATION ================ 17283.3 LDB: ============= START OF LOAD BALANCING ============== 17283.6 LDB: Largest compute 5841 load 0.021126 is 17.7% of average load 0.119236 LDB: Average compute 0.001339 is 1.1% of average load 0.119236 LDB: TIME 17283.6 LOAD: AVG 0.119236 MAX 0.170471 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.098 MB LDB: TIME 17283.6 LOAD: AVG 0.119236 MAX 0.170471 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.168 MB LDB: TIME 17283.6 LOAD: AVG 0.119236 MAX 0.170471 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.168 MB LDB: ============== END OF LOAD BALANCING =============== 17283.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17283.6 PRESSURE: 6645000 -254.509 51.8615 -90.1972 51.8611 86.3911 -43.6215 -90.1973 -43.6229 -175.038 GPRESSURE: 6645000 -190.698 27.494 -181.882 33.2952 110.534 -66.4251 -63.6089 15.0201 -156.268 PRESSAVG: 6645000 49.4343 -20.5861 -0.650084 -20.5861 -1.92833 0.426341 -0.650071 0.426322 -11.0154 GPRESSAVG: 6645000 49.4332 -20.8981 -0.256974 -20.3801 -1.82772 0.563044 -0.309324 0.448284 -11.0834 TIMING: 6645000 CPU: 17281.9, 0.00258332/step Wall: 17281.9, 0.00258332/step, 2.40751 hours remaining, 211.097656 MB of memory in use. ENERGY: 6645000 581.8722 1809.9721 1724.5392 101.9140 -212517.8148 18159.3990 0.0000 0.0000 34428.9174 -155711.2007 298.5854 -190140.1181 -155619.5042 298.4497 -114.3854 -78.8110 561169.0938 12.1635 12.1740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6645000 WRITING COORDINATES TO DCD FILE MD.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 318.005 30.6517 -11.7099 30.6505 314.713 -111.094 -11.7096 -111.093 357.397 GPRESSURE: 6646000 351.13 -84.3643 -32.3556 29.539 391.789 -159.597 71.5199 -85.4956 345.123 PRESSAVG: 6646000 26.9462 -9.22765 28.0433 -9.22766 -11.5766 2.17939 28.0433 2.17942 -38.5681 GPRESSAVG: 6646000 26.8876 -8.94897 27.9267 -9.466 -11.684 2.13919 27.8562 2.22199 -38.5189 TIMING: 6646000 CPU: 17284.5, 0.0026083/step Wall: 17284.5, 0.0026083/step, 2.43007 hours remaining, 211.296875 MB of memory in use. ENERGY: 6646000 555.1967 1817.0265 1747.0544 103.5639 -213027.8722 18803.7680 0.0000 0.0000 34528.8036 -155472.4591 299.4517 -190001.2627 -155384.6364 298.8567 330.0381 362.6807 560085.2181 -7.7328 -7.7718 PRESSURE: 6647000 -294.984 1.56839 137.837 1.56799 -51.0113 41.7254 137.837 41.7252 -69.6682 GPRESSURE: 6647000 -248.545 -40.1862 123.213 5.72857 -44.8328 -9.08647 264.023 74.6508 -33.6599 PRESSAVG: 6647000 -29.3926 -16.4966 24.7578 -16.4966 49.6706 -38.111 24.7578 -38.111 -19.5681 GPRESSAVG: 6647000 -29.2805 -16.1828 24.6708 -16.6957 49.7585 -37.8858 24.8915 -38.338 -19.6238 TIMING: 6647000 CPU: 17287.1, 0.00257008/step Wall: 17287.1, 0.00257008/step, 2.39374 hours remaining, 211.296875 MB of memory in use. ENERGY: 6647000 608.0330 1783.2289 1714.9613 95.9071 -212386.5275 18190.5997 0.0000 0.0000 34387.9378 -155605.8597 298.2300 -189993.7975 -155519.7642 298.7441 -138.5546 -109.0127 561030.9121 0.2366 0.2847 PRESSURE: 6648000 -25.7099 148.412 74.9005 148.413 25.9773 -65.7232 74.9007 -65.7231 -158.38 GPRESSURE: 6648000 60.1254 171.081 39.6053 120.732 65.6328 -69.3269 51.8357 -113.472 -178.509 PRESSAVG: 6648000 57.0305 -9.97284 -13.3527 -9.97285 -5.322 16.0407 -13.3527 16.0407 -57.9515 GPRESSAVG: 6648000 56.919 -10.1948 -13.1695 -9.49327 -5.29822 16.0235 -13.2029 16.1523 -57.8525 TIMING: 6648000 CPU: 17289.6, 0.00256383/step Wall: 17289.6, 0.00256383/step, 2.38721 hours remaining, 211.296875 MB of memory in use. ENERGY: 6648000 630.8638 1794.7483 1712.2494 94.7458 -212791.3319 18257.1270 0.0000 0.0000 34504.1479 -155797.4496 299.2379 -190301.5976 -155704.5311 298.0771 -52.7042 -17.5835 561707.1096 -2.0810 -2.0772 LDB: ============= START OF LOAD BALANCING ============== 17293.7 LDB: ============== END OF LOAD BALANCING =============== 17293.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17293.7 LDB: ============= START OF LOAD BALANCING ============== 17293.9 LDB: Largest compute 5842 load 0.020925 is 17.6% of average load 0.119210 LDB: Average compute 0.001341 is 1.1% of average load 0.119210 LDB: TIME 17293.9 LOAD: AVG 0.11921 MAX 0.169583 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 17293.9 LOAD: AVG 0.11921 MAX 0.169583 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 17293.9 LOAD: AVG 0.11921 MAX 0.169583 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17293.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17293.9 PRESSURE: 6649000 149.324 38.0561 50.0209 38.0572 -126.224 34.0139 50.0205 34.0143 -115.273 GPRESSURE: 6649000 180.126 25.3506 110.852 16.598 -45.4566 80.8894 -21.5555 -4.08921 -117.432 PRESSAVG: 6649000 34.835 -0.27241 7.32385 -0.272402 8.23435 8.56719 7.32383 8.56718 -28.9182 GPRESSAVG: 6649000 34.9819 -0.0878198 7.50829 -0.438118 8.29135 8.33025 6.85543 8.9327 -28.8819 TIMING: 6649000 CPU: 17292.2, 0.00258059/step Wall: 17292.2, 0.00258059/step, 2.4021 hours remaining, 210.132812 MB of memory in use. ENERGY: 6649000 585.5955 1792.0522 1711.4670 107.7725 -212482.2363 18350.3355 0.0000 0.0000 34499.3148 -155435.6989 299.1959 -189935.0136 -155336.5969 298.4523 -30.7242 5.7456 562604.9106 4.7170 4.7971 PRESSURE: 6650000 -128.364 190.267 -49.7401 190.268 -352.217 1.1346 -49.7397 1.13598 -129.137 GPRESSURE: 6650000 -131.497 204.407 -62.4073 99.4056 -302.602 14.4773 23.5755 -62.9828 -70.9814 PRESSAVG: 6650000 -12.7637 24.1064 6.63677 24.1064 -3.60277 -4.05839 6.63677 -4.0584 3.63299 GPRESSAVG: 6650000 -12.638 23.8801 5.96145 23.9827 -3.77424 -4.32817 6.93017 -3.91298 3.51491 TIMING: 6650000 CPU: 17294.8, 0.00257065/step Wall: 17294.8, 0.00257065/step, 2.39213 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: 6650000 643.0568 1826.1465 1715.7915 109.5489 -212113.1273 18071.3965 0.0000 0.0000 34450.0776 -155297.1095 298.7689 -189747.1871 -155198.8438 299.5812 -203.2394 -168.3601 563019.4674 -4.2445 -4.2991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6650000 WRITING COORDINATES TO DCD FILE MD.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 -248.189 36.0975 -144.065 36.0976 -121.446 36.2174 -144.065 36.2185 3.68325 GPRESSURE: 6651000 -187.548 -9.57645 -81.9799 18.6315 -116.875 -77.4118 -145.038 117.04 36.2489 PRESSAVG: 6651000 -7.07113 10.4781 -9.75175 10.478 -4.7569 -15.0645 -9.75175 -15.0645 24.6576 GPRESSAVG: 6651000 -7.10968 10.679 -9.25887 10.8917 -4.69935 -15.1154 -10.2126 -14.9106 24.6954 TIMING: 6651000 CPU: 17297.4, 0.00258678/step Wall: 17297.4, 0.00258678/step, 2.40643 hours remaining, 210.132812 MB of memory in use. ENERGY: 6651000 605.7785 1807.6287 1701.6435 108.5509 -211991.5421 18075.1576 0.0000 0.0000 34376.7150 -155316.0679 298.1327 -189692.7829 -155224.7316 299.5777 -121.9838 -89.3913 562030.8000 4.2765 4.2955 PRESSURE: 6652000 -195.925 -53.4524 -118.438 -53.4509 12.1188 -94.8711 -118.44 -94.8704 -51.5967 GPRESSURE: 6652000 -124.69 -2.31535 -128.13 -50.6031 22.2395 -43.5762 -79.6639 -105.508 -27.8796 PRESSAVG: 6652000 -14.5232 26.3816 -7.54535 26.3816 -15.9675 19.535 -7.54539 19.535 11.9971 GPRESSAVG: 6652000 -14.4909 26.027 -7.74408 26.3712 -15.9671 19.557 -7.53274 19.2361 11.9676 TIMING: 6652000 CPU: 17299.9, 0.00256416/step Wall: 17299.9, 0.00256416/step, 2.38466 hours remaining, 210.132812 MB of memory in use. ENERGY: 6652000 561.0419 1759.0461 1698.3652 102.5998 -212237.0825 18185.8291 0.0000 0.0000 34386.1310 -155544.0694 298.2144 -189930.2004 -155448.0010 299.0524 -78.4676 -43.4435 561232.2910 -6.1645 -6.1634 LDB: ============= START OF LOAD BALANCING ============== 17304 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17304 LDB: =============== DONE WITH MIGRATION ================ 17304 LDB: ============= START OF LOAD BALANCING ============== 17304.2 LDB: Largest compute 5841 load 0.020823 is 17.5% of average load 0.119164 LDB: Average compute 0.001345 is 1.1% of average load 0.119164 LDB: TIME 17304.2 LOAD: AVG 0.119164 MAX 0.167062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.699 MB LDB: TIME 17304.2 LOAD: AVG 0.119164 MAX 0.167062 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: TIME 17304.2 LOAD: AVG 0.119164 MAX 0.167062 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: ============== END OF LOAD BALANCING =============== 17304.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17304.2 PRESSURE: 6653000 -88.4096 -94.5452 303.527 -94.5449 -7.0937 -200.784 303.527 -200.785 -199.199 GPRESSURE: 6653000 -33.8555 -151.274 310.08 -12.734 -48.0106 -255.864 272.772 -110.142 -105.231 PRESSAVG: 6653000 26.3511 -34.596 -6.27151 -34.596 17.6975 -0.611724 -6.27146 -0.611716 -49.2444 GPRESSAVG: 6653000 26.1738 -34.3301 -6.35002 -34.4962 17.5999 -0.268331 -6.52742 -1.02292 -49.2381 TIMING: 6653000 CPU: 17302.5, 0.00257221/step Wall: 17302.5, 0.00257221/step, 2.39144 hours remaining, 210.644531 MB of memory in use. ENERGY: 6653000 598.6288 1758.0569 1707.0723 99.3439 -212407.8777 18086.5608 0.0000 0.0000 34674.5047 -155483.7103 300.7153 -190158.2150 -155383.5255 298.9755 -98.2342 -62.3658 561218.0387 -1.7319 -1.8215 PRESSURE: 6654000 -99.2291 -199.426 120.655 -199.426 21.7061 154.701 120.656 154.702 -8.91278 GPRESSURE: 6654000 -48.9418 -221.293 67.1015 -166.689 -9.69155 133.145 127.797 105.683 83.3204 PRESSAVG: 6654000 19.0627 -31.2358 -9.08884 -31.2357 11.3599 29.5393 -9.08885 29.5393 -29.716 GPRESSAVG: 6654000 18.9368 -30.8123 -9.2637 -31.4534 11.1505 29.1493 -8.76535 29.9615 -29.6061 TIMING: 6654000 CPU: 17305.1, 0.00256438/step Wall: 17305.1, 0.00256438/step, 2.38345 hours remaining, 210.847656 MB of memory in use. ENERGY: 6654000 628.5576 1859.9052 1720.6534 102.4004 -212496.5526 18298.7419 0.0000 0.0000 34523.2554 -155363.0388 299.4036 -189886.2942 -155268.0898 298.4525 -28.8120 8.2290 561133.3951 0.2355 0.1604 PRESSURE: 6655000 -111.015 81.2976 4.2557 81.297 -186.817 -28.3518 4.25546 -28.3514 -50.9179 GPRESSURE: 6655000 -114.793 158.052 -44.7568 57.7999 -131.563 -20.9044 -128.327 -74.2215 -9.87523 PRESSAVG: 6655000 -18.3292 -19.779 42.5054 -19.779 28.7872 42.8314 42.5054 42.8315 2.88179 GPRESSAVG: 6655000 -18.3654 -19.985 42.8756 -19.2411 28.8785 43.3417 42.2721 42.389 3.09525 TIMING: 6655000 CPU: 17307.6, 0.00257285/step Wall: 17307.6, 0.00257285/step, 2.39061 hours remaining, 210.847656 MB of memory in use. ENERGY: 6655000 626.1929 1762.2276 1729.9940 104.2683 -212157.8234 18110.2315 0.0000 0.0000 34369.0425 -155455.8667 298.0662 -189824.9092 -155362.7506 299.1849 -116.2501 -85.4105 563212.3716 4.4466 4.5361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6655000 WRITING VELOCITIES TO RESTART FILE AT STEP 6655000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6655000 WRITING COORDINATES TO RESTART FILE AT STEP 6655000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6656000 -38.1965 23.649 -85.1851 23.6503 58.4987 82.8471 -85.1846 82.8463 -130.354 GPRESSURE: 6656000 10.7356 54.2992 -49.2285 -31.3831 79.9315 73.5329 -187.882 117.001 -113.028 PRESSAVG: 6656000 -35.8552 2.22276 -32.3393 2.22278 18.6732 -9.3118 -32.3393 -9.31184 -5.504 GPRESSAVG: 6656000 -35.6753 1.57022 -32.9919 2.41069 18.7325 -9.4627 -31.8363 -9.02249 -5.68757 TIMING: 6656000 CPU: 17310.3, 0.00263953/step Wall: 17310.3, 0.00263953/step, 2.45183 hours remaining, 210.847656 MB of memory in use. ENERGY: 6656000 602.7051 1783.3531 1739.7884 106.0566 -212266.7074 18249.6419 0.0000 0.0000 34314.1260 -155471.0363 297.5899 -189785.1623 -155376.6419 298.0164 -36.6840 -7.4535 561496.6955 -7.5620 -7.5435 LDB: ============= START OF LOAD BALANCING ============== 17314.3 LDB: ============== END OF LOAD BALANCING =============== 17314.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17314.3 LDB: ============= START OF LOAD BALANCING ============== 17314.6 LDB: Largest compute 5841 load 0.021092 is 17.7% of average load 0.119293 LDB: Average compute 0.001341 is 1.1% of average load 0.119293 LDB: TIME 17314.6 LOAD: AVG 0.119293 MAX 0.166468 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 17314.6 LOAD: AVG 0.119293 MAX 0.166468 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 17314.6 LOAD: AVG 0.119293 MAX 0.166468 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17314.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17314.6 PRESSURE: 6657000 -130.542 -103.542 92.1302 -103.543 108.672 -16.2109 92.1307 -16.2118 67.6402 GPRESSURE: 6657000 -97.9516 -91.7374 70.6749 -125.888 111.19 42.7966 126.84 -4.98515 126.515 PRESSAVG: 6657000 15.8119 -12.9833 -8.16064 -12.9834 2.24988 -5.88794 -8.16068 -5.888 -13.34 GPRESSAVG: 6657000 15.845 -12.2984 -8.38683 -13.4254 2.38678 -5.85382 -8.53157 -6.03097 -13.6903 TIMING: 6657000 CPU: 17312.9, 0.00258021/step Wall: 17312.9, 0.00258021/step, 2.39601 hours remaining, 211.675781 MB of memory in use. ENERGY: 6657000 580.4222 1811.6776 1717.3539 116.6961 -212669.4583 18133.7987 0.0000 0.0000 34698.3986 -155611.1112 300.9225 -190309.5098 -155516.3249 298.3685 15.2565 46.5847 560970.0483 1.5739 1.5138 PRESSURE: 6658000 -7.47924 -52.5563 68.5607 -52.5558 101.543 -117.562 68.5608 -117.562 87.9141 GPRESSURE: 6658000 36.2442 -43.1122 87.103 -19.3394 170.947 -152.984 59.5474 -72.447 76.554 PRESSAVG: 6658000 13.7914 -11.4336 -2.79648 -11.4336 37.5809 12.1438 -2.79648 12.1438 -42.1224 GPRESSAVG: 6658000 13.671 -11.6963 -2.02784 -11.4862 37.3165 12.1186 -2.57071 12.4685 -41.8585 TIMING: 6658000 CPU: 17315.4, 0.00256149/step Wall: 17315.4, 0.00256149/step, 2.37792 hours remaining, 211.875000 MB of memory in use. ENERGY: 6658000 584.1678 1797.9070 1746.0799 106.7031 -212867.6934 18439.5330 0.0000 0.0000 34570.8406 -155622.4620 299.8163 -190193.3025 -155534.5769 298.1973 60.6591 94.5816 560938.0077 3.0833 3.0430 PRESSURE: 6659000 205.878 214.714 -82.5897 214.714 148.39 -68.5864 -82.5896 -68.5856 -243.868 GPRESSURE: 6659000 211.705 167.93 -82.6636 206.785 228.668 -105.845 -97.0532 -91.0494 -222.363 PRESSAVG: 6659000 -30.2746 -7.96869 6.36727 -7.96874 27.0088 36.5934 6.36725 36.5934 -5.74344 GPRESSAVG: 6659000 -30.3281 -8.32098 5.82565 -7.72607 27.3619 36.9894 6.27347 36.4606 -6.05388 TIMING: 6659000 CPU: 17318, 0.00257099/step Wall: 17318, 0.00257099/step, 2.38602 hours remaining, 211.875000 MB of memory in use. ENERGY: 6659000 574.9247 1802.1041 1737.0997 110.8880 -212516.3715 18291.9376 0.0000 0.0000 34477.3021 -155522.1151 299.0050 -189999.4173 -155429.0071 298.5268 36.7998 72.6699 560651.5912 -3.0031 -3.0067 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 6660000 -46.6384 -36.1339 -41.8458 -36.1342 -36.399 -206.594 -41.8439 -206.594 4.68159 GPRESSURE: 6660000 -45.1091 -48.9335 -83.7972 25.0557 21.531 -180.717 -135.167 -148.749 47.2792 PRESSAVG: 6660000 18.5481 -5.29921 -32.3832 -5.29919 28 16.2091 -32.3831 16.2091 -14.699 GPRESSAVG: 6660000 18.3104 -4.89919 -32.6178 -5.3121 28.1279 16.2576 -32.8698 16.3867 -14.6178 TIMING: 6660000 CPU: 17320.6, 0.00261454/step Wall: 17320.6, 0.00261454/step, 2.42571 hours remaining, 211.875000 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: 6660000 606.8870 1719.1267 1722.5768 93.6786 -212958.8266 18507.3394 0.0000 0.0000 34509.2355 -155799.9826 299.2820 -190309.2181 -155704.8915 298.1132 -26.1186 7.9004 563387.0618 10.6164 10.6069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6660000 LDB: ============= START OF LOAD BALANCING ============== 17324.7 LDB: ============== END OF LOAD BALANCING =============== 17324.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17324.7 LDB: ============= START OF LOAD BALANCING ============== 17324.9 LDB: Largest compute 5842 load 0.020832 is 17.5% of average load 0.119224 LDB: Average compute 0.001344 is 1.1% of average load 0.119224 LDB: TIME 17324.9 LOAD: AVG 0.119224 MAX 0.169847 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.957 MB LDB: TIME 17324.9 LOAD: AVG 0.119224 MAX 0.169847 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.176 MB LDB: TIME 17324.9 LOAD: AVG 0.119224 MAX 0.169847 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.176 MB LDB: ============== END OF LOAD BALANCING =============== 17324.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17324.9 PRESSURE: 6661000 -224.032 0.433987 -51.4433 0.434313 -273.018 -142.497 -51.4435 -142.497 184.861 GPRESSURE: 6661000 -94.9846 38.6287 10.909 -12.6726 -316.619 -165.052 -19.0397 -193.063 190.013 PRESSAVG: 6661000 23.8363 -2.02696 -15.5346 -2.02699 -49.6372 -19.1085 -15.5346 -19.1085 42.412 GPRESSAVG: 6661000 23.7432 -1.92538 -14.9925 -2.14232 -49.4964 -19.1988 -15.6208 -19.189 42.4294 TIMING: 6661000 CPU: 17323.2, 0.00258564/step Wall: 17323.2, 0.00258564/step, 2.39818 hours remaining, 210.843750 MB of memory in use. ENERGY: 6661000 610.3827 1749.1639 1744.4560 95.3636 -212230.9801 18061.9846 0.0000 0.0000 34453.9058 -155515.7235 298.8021 -189969.6293 -155422.1730 298.7061 -104.0629 -73.8632 561811.1883 5.5370 5.5587 PRESSURE: 6662000 -198.897 -129.83 9.57844 -129.831 -158.404 53.0735 9.57806 53.073 -60.2769 GPRESSURE: 6662000 -141.953 -155.392 -3.17472 -115.047 -151.623 122.501 45.4086 3.19585 -21.5547 PRESSAVG: 6662000 29.0888 12.4043 -1.99387 12.4043 -3.744 4.3424 -1.99386 4.34241 -19.7014 GPRESSAVG: 6662000 29.0337 12.5421 -2.18617 12.4572 -4.10341 4.34073 -2.09747 4.38429 -19.5484 TIMING: 6662000 CPU: 17325.8, 0.00256678/step Wall: 17325.8, 0.00256678/step, 2.37997 hours remaining, 210.843750 MB of memory in use. ENERGY: 6662000 586.2283 1757.1807 1724.4493 102.8884 -212453.2126 18323.3689 0.0000 0.0000 34391.1437 -155567.9532 298.2578 -189959.0970 -155473.2446 298.4227 -139.1926 -105.0434 563901.9715 1.8812 1.7940 PRESSURE: 6663000 -39.4968 -43.9864 -61.7714 -43.9861 144.854 19.3349 -61.772 19.3346 -77.3226 GPRESSURE: 6663000 -6.89905 24.2107 40.8751 -56.4131 135.984 19.1089 -159.348 71.1652 -12.3056 PRESSAVG: 6663000 15.326 1.96114 -15.9523 1.96115 30.2599 -9.51833 -15.9522 -9.51834 -45.9896 GPRESSAVG: 6663000 15.3696 1.29304 -15.7536 2.19868 30.3823 -9.40663 -15.7545 -10.0475 -46.2773 TIMING: 6663000 CPU: 17328.3, 0.00257041/step Wall: 17328.3, 0.00257041/step, 2.38263 hours remaining, 210.843750 MB of memory in use. ENERGY: 6663000 571.1568 1809.5037 1721.9542 104.1829 -212137.9058 18163.8478 0.0000 0.0000 34309.2871 -155457.9734 297.5479 -189767.2604 -155371.7935 298.3102 9.3447 38.9265 562024.3093 -0.1346 -0.1751 PRESSURE: 6664000 224.775 54.9216 65.0317 54.9223 -291.198 177.086 65.0317 177.086 99.0562 GPRESSURE: 6664000 287.689 114.372 132.897 -36.8156 -256.278 144.126 10.532 198.643 101.428 PRESSAVG: 6664000 -5.39175 5.37489 -4.61309 5.37488 14.2666 7.15838 -4.61309 7.15839 3.72823 GPRESSAVG: 6664000 -5.25572 6.12936 -4.31688 4.97025 14.2272 6.94444 -4.72517 7.26729 3.84524 TIMING: 6664000 CPU: 17330.9, 0.00258048/step Wall: 17330.9, 0.00258048/step, 2.39124 hours remaining, 210.843750 MB of memory in use. ENERGY: 6664000 599.8995 1785.5394 1725.8460 106.6312 -212499.0027 18221.1629 0.0000 0.0000 34433.3322 -155626.5916 298.6237 -190059.9237 -155535.5375 298.7374 10.8778 44.2798 560868.4208 4.2010 4.2722 LDB: ============= START OF LOAD BALANCING ============== 17335 LDB: ============== END OF LOAD BALANCING =============== 17335 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17335 LDB: ============= START OF LOAD BALANCING ============== 17335.2 LDB: Largest compute 5842 load 0.021811 is 18.3% of average load 0.119190 LDB: Average compute 0.001346 is 1.1% of average load 0.119190 LDB: TIME 17335.2 LOAD: AVG 0.11919 MAX 0.171124 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 17335.2 LOAD: AVG 0.11919 MAX 0.171124 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 17335.2 LOAD: AVG 0.11919 MAX 0.171124 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17335.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17335.2 PRESSURE: 6665000 -252.471 23.2625 72.1753 23.2623 76.2332 29.346 72.1747 29.3462 -84.3351 GPRESSURE: 6665000 -207.461 -20.5206 -2.43596 46.8268 125.977 74.0136 55.5323 -22.9244 -74.6551 PRESSAVG: 6665000 -12.9049 -13.6784 -29.4096 -13.6784 -2.63054 11.6156 -29.4096 11.6156 36.1802 GPRESSAVG: 6665000 -12.8667 -14.174 -29.4935 -13.3397 -2.32375 11.9521 -29.4919 11.2719 36.0017 TIMING: 6665000 CPU: 17333.5, 0.00258982/step Wall: 17333.5, 0.00258982/step, 2.39918 hours remaining, 212.769531 MB of memory in use. ENERGY: 6665000 599.4144 1828.3362 1730.5076 91.6194 -212530.3581 18190.0849 0.0000 0.0000 34396.9180 -155693.4777 298.3079 -190090.3957 -155602.2299 298.7114 -86.8577 -52.0465 560828.7663 6.8816 6.9371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6665000 WRITING COORDINATES TO DCD FILE MD.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 154.198 2.76985 111.201 2.7695 189.555 21.5463 111.201 21.5472 135.28 GPRESSURE: 6666000 195.081 -39.8442 160.618 -54.0594 233.15 67.4302 13.7436 80.906 153.362 PRESSAVG: 6666000 14.0031 -25 -9.97096 -25 -18.9006 6.06949 -9.97097 6.0695 13.8852 GPRESSAVG: 6666000 13.9846 -24.7915 -9.70835 -25.3125 -19.0752 5.52666 -10.0057 6.37414 13.8206 TIMING: 6666000 CPU: 17336.1, 0.0025913/step Wall: 17336.1, 0.0025913/step, 2.39983 hours remaining, 212.968750 MB of memory in use. ENERGY: 6666000 623.9362 1807.6082 1738.3273 96.8071 -213266.4238 18650.6826 0.0000 0.0000 34466.6542 -155882.4083 298.9127 -190349.0625 -155791.5673 298.2346 159.6777 193.8640 558693.6334 2.9959 2.9100 PRESSURE: 6667000 94.3942 1.78517 19.1856 1.78387 -237.521 -59.0553 19.1843 -59.0553 120.634 GPRESSURE: 6667000 118.758 10.2527 -93.4961 29.4088 -222.574 -21.7916 21.5933 -0.184311 165.875 PRESSAVG: 6667000 -18.5294 -3.51408 -23.0409 -3.51409 7.65572 27.2716 -23.0409 27.2716 -5.43856 GPRESSAVG: 6667000 -18.5262 -3.52874 -23.4638 -3.28278 7.52409 27.0311 -22.9696 27.3584 -5.17052 TIMING: 6667000 CPU: 17338.7, 0.00256591/step Wall: 17338.7, 0.00256591/step, 2.37561 hours remaining, 212.968750 MB of memory in use. ENERGY: 6667000 580.0811 1799.0889 1696.0641 90.4531 -212336.6051 18243.8531 0.0000 0.0000 34320.1447 -155606.9200 297.6421 -189927.0647 -155526.0977 298.2917 -7.4978 20.6864 560458.2663 -5.4374 -5.3909 PRESSURE: 6668000 -182.033 -29.691 113.566 -29.6909 -112.23 91.7205 113.567 91.7212 10.5283 GPRESSURE: 6668000 -159.06 -153.278 138.904 -69.271 -86.2911 144.268 -11.059 108.176 61.4943 PRESSAVG: 6668000 -20.2323 -21.7806 7.85155 -21.7806 -11.6548 31.1017 7.85155 31.1016 31.6659 GPRESSAVG: 6668000 -20.2544 -21.7285 7.93632 -21.7933 -11.6779 31.6058 7.67325 31.032 31.6476 TIMING: 6668000 CPU: 17341.2, 0.002565/step Wall: 17341.2, 0.002565/step, 2.37405 hours remaining, 212.968750 MB of memory in use. ENERGY: 6668000 619.2621 1804.9723 1726.8492 107.4753 -212587.3399 18390.7529 0.0000 0.0000 34456.3924 -155481.6358 298.8237 -189938.0281 -155395.0977 298.8278 -94.5782 -61.2856 562339.0148 -0.0737 -0.0949 LDB: ============= START OF LOAD BALANCING ============== 17345.3 LDB: ============== END OF LOAD BALANCING =============== 17345.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17345.3 LDB: ============= START OF LOAD BALANCING ============== 17345.5 LDB: Largest compute 5842 load 0.021881 is 18.4% of average load 0.119207 LDB: Average compute 0.001347 is 1.1% of average load 0.119207 LDB: TIME 17345.5 LOAD: AVG 0.119207 MAX 0.16794 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 17345.5 LOAD: AVG 0.119207 MAX 0.16794 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 17345.5 LOAD: AVG 0.119207 MAX 0.16794 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17345.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17345.5 PRESSURE: 6669000 -54.6887 -130.466 -143.359 -130.466 -145.294 -34.2896 -143.36 -34.2881 -37.7917 GPRESSURE: 6669000 -39.4663 -201.301 -69.7253 -29.4871 -98.3549 -49.2978 -174.743 -46.8468 -7.37755 PRESSAVG: 6669000 -16.7241 0.604545 -1.55364 0.604542 -4.33837 45.1569 -1.55364 45.157 22.7716 GPRESSAVG: 6669000 -16.9179 0.678453 -1.65407 0.394442 -4.07631 45.2791 -1.26753 44.6592 22.5802 TIMING: 6669000 CPU: 17343.8, 0.00257592/step Wall: 17343.8, 0.00257592/step, 2.38344 hours remaining, 211.609375 MB of memory in use. ENERGY: 6669000 626.9449 1789.3347 1713.7267 104.7701 -212419.9932 18246.0260 0.0000 0.0000 34681.1029 -155258.0878 300.7725 -189939.1907 -155157.8701 298.8772 -79.2583 -48.3996 563987.4673 0.5697 0.5287 PRESSURE: 6670000 -285.646 -36.48 61.0053 -36.4801 64.5119 -96.3141 61.0063 -96.3139 -243.942 GPRESSURE: 6670000 -205.065 -15.5545 19.2994 -100.595 59.5008 -171.178 80.1982 -73.6989 -219.311 PRESSAVG: 6670000 0.699191 13.4745 -6.02469 13.4745 -5.30531 -1.03762 -6.0247 -1.03764 7.52412 GPRESSAVG: 6670000 0.909532 13.0672 -5.63903 13.6135 -5.87089 -1.56555 -6.04157 -0.763952 7.88429 TIMING: 6670000 CPU: 17346.4, 0.00257462/step Wall: 17346.4, 0.00257462/step, 2.38152 hours remaining, 211.609375 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: 6670000 603.9965 1745.7336 1733.6199 98.5091 -211816.1721 18023.0589 0.0000 0.0000 34645.3761 -154965.8779 300.4627 -189611.2540 -154874.3843 299.4443 -155.0255 -121.6251 562816.8677 0.9727 0.9743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6670000 WRITING COORDINATES TO DCD FILE MD.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 -157.796 -14.4689 -54.7685 -14.4704 69.9718 196.824 -54.7691 196.824 168.298 GPRESSURE: 6671000 -140.237 -159.908 -92.0801 -29.2546 71.9224 171.861 22.3365 236.334 242.872 PRESSAVG: 6671000 12.0148 -11.9422 10.8496 -11.9422 -16.1521 7.57708 10.8497 7.57713 37.6732 GPRESSAVG: 6671000 11.7489 -11.7409 10.541 -12.1802 -15.93 7.61652 11.1121 7.75591 37.5278 TIMING: 6671000 CPU: 17349, 0.00265572/step Wall: 17349, 0.00265572/step, 2.4558 hours remaining, 211.734375 MB of memory in use. ENERGY: 6671000 604.8235 1837.3966 1735.4430 107.0114 -212437.7043 18279.4973 0.0000 0.0000 34504.3316 -155369.2009 299.2395 -189873.5325 -155277.7976 299.8632 26.8248 58.1860 560224.4490 11.1786 11.1156 PRESSURE: 6672000 164.904 -111.089 120.278 -111.088 -139.485 161.763 120.278 161.763 64.7723 GPRESSURE: 6672000 224.787 -42.5652 87.0045 -86.876 -143.792 148.093 168.765 139.919 105.305 PRESSAVG: 6672000 -14.042 -8.67715 -18.8632 -8.67717 -4.07588 -0.871789 -18.8632 -0.871757 36.2909 GPRESSAVG: 6672000 -13.8545 -8.3687 -19.0244 -8.42475 -4.19024 -0.822113 -18.8114 -1.19128 36.1925 TIMING: 6672000 CPU: 17351.6, 0.00257694/step Wall: 17351.6, 0.00257694/step, 2.38224 hours remaining, 211.734375 MB of memory in use. ENERGY: 6672000 587.9401 1764.1130 1723.0997 97.2368 -212793.2377 18356.8541 0.0000 0.0000 34602.0682 -155661.9259 300.0871 -190263.9940 -155565.0241 298.8010 30.0638 62.0999 559445.5484 6.0577 6.0492 LDB: ============= START OF LOAD BALANCING ============== 17355.6 LDB: ============== END OF LOAD BALANCING =============== 17355.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17355.7 LDB: ============= START OF LOAD BALANCING ============== 17355.9 LDB: Largest compute 5842 load 0.022348 is 18.8% of average load 0.119169 LDB: Average compute 0.001343 is 1.1% of average load 0.119169 LDB: TIME 17355.9 LOAD: AVG 0.119169 MAX 0.173503 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 17355.9 LOAD: AVG 0.119169 MAX 0.173503 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: TIME 17355.9 LOAD: AVG 0.119169 MAX 0.173503 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17355.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17355.9 PRESSURE: 6673000 101.011 -133.061 32.7456 -133.062 13.36 111.857 32.7454 111.857 -113.493 GPRESSURE: 6673000 125.673 -86.9418 -14.3754 -221.315 15.2226 86.8652 79.8092 109.186 -38.1814 PRESSAVG: 6673000 4.3765 4.72501 13.2695 4.72503 -17.6665 1.14569 13.2695 1.14568 6.9697 GPRESSAVG: 6673000 4.46193 4.87583 13.5041 4.86288 -17.6307 0.947192 13.2867 0.849085 7.0172 TIMING: 6673000 CPU: 17354.2, 0.00259242/step Wall: 17354.2, 0.00259242/step, 2.39583 hours remaining, 211.417969 MB of memory in use. ENERGY: 6673000 618.0313 1777.7395 1703.4368 103.4656 -212176.9641 18391.4573 0.0000 0.0000 34411.4251 -155171.4085 298.4337 -189582.8336 -155078.1348 299.2305 0.2926 34.2381 562831.0704 -2.1068 -2.0505 PRESSURE: 6674000 -105.502 10.498 106.372 10.4985 30.5175 50.4719 106.371 50.472 167.132 GPRESSURE: 6674000 -82.0887 16.8451 149.256 -32.1135 110.188 6.61996 -2.92658 81.7441 171.893 PRESSAVG: 6674000 8.18092 11.7843 -11.4292 11.7843 3.54639 16.3191 -11.4292 16.3191 6.12316 GPRESSAVG: 6674000 7.81034 12.0897 -11.1625 11.7295 3.84607 16.1348 -11.4941 16.4159 6.10305 TIMING: 6674000 CPU: 17356.8, 0.00257803/step Wall: 17356.8, 0.00257803/step, 2.38182 hours remaining, 211.488281 MB of memory in use. ENERGY: 6674000 577.7541 1731.3973 1709.8142 102.1150 -211715.8306 18119.1519 0.0000 0.0000 34539.5862 -154936.0118 299.5452 -189475.5980 -154842.3109 299.8112 30.7158 66.6642 562124.4952 5.9502 5.9198 PRESSURE: 6675000 -314.471 -8.52006 1.49215 -8.52019 -158.943 67.5331 1.49227 67.5331 -341.904 GPRESSURE: 6675000 -278.856 -75.7169 10.1042 -42.5527 -86.2823 172.928 21.9515 -19.3175 -341.573 PRESSAVG: 6675000 11.6576 -15.7413 -0.831032 -15.7413 -26.3619 -57.9246 -0.831028 -57.9247 2.12372 GPRESSAVG: 6675000 12.1481 -16.1931 -1.21607 -15.6058 -26.394 -57.5875 -0.892721 -57.7135 1.95753 TIMING: 6675000 CPU: 17359.4, 0.00257998/step Wall: 17359.4, 0.00257998/step, 2.3829 hours remaining, 211.488281 MB of memory in use. ENERGY: 6675000 647.4801 1753.1983 1714.1554 109.2964 -211851.7546 18012.6426 0.0000 0.0000 34490.2848 -155124.6971 299.1176 -189614.9819 -155036.1825 299.9501 -271.7726 -235.5703 563849.8091 -4.1935 -4.0961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6675000 WRITING COORDINATES TO DCD FILE MD.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 -114.795 -36.4935 101.098 -36.4943 -92.7414 35.3862 101.098 35.3878 62.9357 GPRESSURE: 6676000 -66.4094 -58.8257 64.8163 -42.392 -40.8979 172.786 166.98 27.6744 57.9029 PRESSAVG: 6676000 60.951 9.97331 20.8461 9.97331 -13.1013 -4.55112 20.8461 -4.55117 -25.8114 GPRESSAVG: 6676000 60.9597 10.1073 21.3917 9.94402 -12.7192 -5.25735 20.9281 -4.82055 -25.7875 TIMING: 6676000 CPU: 17362, 0.00261064/step Wall: 17362, 0.00261064/step, 2.41049 hours remaining, 211.617188 MB of memory in use. ENERGY: 6676000 600.6964 1757.3330 1706.4560 99.3672 -212334.6279 18322.2968 0.0000 0.0000 34428.1901 -155420.2885 298.5791 -189848.4786 -155326.4779 299.4779 -48.2003 -16.4681 563293.5497 7.3461 7.4843 LDB: ============= START OF LOAD BALANCING ============== 17366 LDB: ============== END OF LOAD BALANCING =============== 17366 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17366 LDB: ============= START OF LOAD BALANCING ============== 17366.3 LDB: Largest compute 5842 load 0.021378 is 17.9% of average load 0.119157 LDB: Average compute 0.001336 is 1.1% of average load 0.119157 LDB: TIME 17366.3 LOAD: AVG 0.119157 MAX 0.170648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 17366.3 LOAD: AVG 0.119157 MAX 0.170648 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 17366.3 LOAD: AVG 0.119157 MAX 0.170648 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: ============== END OF LOAD BALANCING =============== 17366.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17366.3 PRESSURE: 6677000 -30.958 78.7065 122.05 78.7064 -34.8367 4.32265 122.05 4.32319 51.0911 GPRESSURE: 6677000 -12.2501 8.00468 73.0507 35.3394 27.7063 -34.3883 166.314 8.27102 59.604 PRESSAVG: 6677000 38.9071 -16.945 9.03268 -16.945 -43.6861 -25.2744 9.03269 -25.2744 -0.952123 GPRESSAVG: 6677000 38.9023 -17.0827 8.75885 -16.8698 -44.0604 -25.3136 8.80716 -25.0124 -0.569373 TIMING: 6677000 CPU: 17364.6, 0.00258493/step Wall: 17364.6, 0.00258493/step, 2.38604 hours remaining, 210.070312 MB of memory in use. ENERGY: 6677000 655.7351 1730.6192 1721.7733 100.6719 -212420.8103 18317.1624 0.0000 0.0000 34173.5287 -155721.3198 296.3706 -189894.8484 -155639.7449 298.6385 -4.9012 25.0201 561347.1138 -1.9104 -1.9091 PRESSURE: 6678000 -44.9613 35.7862 18.2004 35.7858 -196.601 -198.283 18.2008 -198.283 -121.719 GPRESSURE: 6678000 -39.9015 77.9295 -114.646 34.78 -146.368 -185.548 114.641 -259.672 -73.6605 PRESSAVG: 6678000 41.59 -1.44906 -4.59955 -1.44907 -20.1981 1.54032 -4.59951 1.54034 -13.3999 GPRESSAVG: 6678000 41.5666 -1.27834 -5.27464 -1.54509 -20.0128 1.69024 -3.9044 1.13608 -13.4707 TIMING: 6678000 CPU: 17367.1, 0.00257303/step Wall: 17367.1, 0.00257303/step, 2.37433 hours remaining, 210.269531 MB of memory in use. ENERGY: 6678000 642.5185 1765.5898 1739.7623 93.2535 -212315.5619 18258.2734 0.0000 0.0000 34355.4873 -155460.6772 297.9486 -189816.1645 -155367.3215 298.6426 -121.0936 -86.6432 561018.9722 2.6640 2.6944 PRESSURE: 6679000 -174.016 -51.3073 59.6171 -51.3065 -55.3189 -132.07 59.6178 -132.072 59.0265 GPRESSURE: 6679000 -116.094 -87.2559 55.525 -44.5901 -30.9315 -171.32 21.9476 -51.4414 85.0407 PRESSAVG: 6679000 5.72152 27.6338 -7.43301 27.6338 31.3739 -0.693617 -7.433 -0.693664 -41.4881 GPRESSAVG: 6679000 5.77183 27.5983 -6.71262 27.4861 31.2927 -0.71692 -7.6398 -0.734269 -41.5238 TIMING: 6679000 CPU: 17369.7, 0.00257358/step Wall: 17369.7, 0.00257358/step, 2.37412 hours remaining, 210.269531 MB of memory in use. ENERGY: 6679000 599.7895 1791.5173 1727.5303 101.5242 -211851.3028 18111.3738 0.0000 0.0000 34440.5767 -155078.9911 298.6865 -189519.5678 -154993.7066 299.6282 -56.7696 -20.6617 561680.3231 -1.4642 -1.4864 PRESSURE: 6680000 -158.237 63.1695 121.35 63.1701 -87.3398 -128.1 121.351 -128.099 -294.581 GPRESSURE: 6680000 -192.39 48.6933 185.551 5.97795 -39.9032 -80.5454 20.8945 -189.367 -228.355 PRESSAVG: 6680000 29.1581 -3.78365 18.1961 -3.78362 5.37123 -10.7479 18.1961 -10.7479 -35.5995 GPRESSAVG: 6680000 29.1793 -4.1209 18.0135 -3.01661 5.31819 -10.1658 17.8673 -10.9734 -35.7073 TIMING: 6680000 CPU: 17372.3, 0.00258149/step Wall: 17372.3, 0.00258149/step, 2.38071 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: 6680000 645.4178 1749.6630 1726.1530 98.3651 -211911.6714 17893.2574 0.0000 0.0000 34544.1840 -155254.6312 299.5851 -189798.8152 -155165.1670 299.5944 -180.0526 -153.5493 562794.9666 -0.3567 -0.4033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6680000 WRITING COORDINATES TO DCD FILE MD.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 ============== 17376.3 LDB: ============== END OF LOAD BALANCING =============== 17376.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17376.3 LDB: ============= START OF LOAD BALANCING ============== 17376.6 LDB: Largest compute 5842 load 0.022320 is 18.7% of average load 0.119131 LDB: Average compute 0.001341 is 1.1% of average load 0.119131 LDB: TIME 17376.6 LOAD: AVG 0.119131 MAX 0.171746 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.379 MB LDB: TIME 17376.6 LOAD: AVG 0.119131 MAX 0.171746 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.379 MB LDB: TIME 17376.6 LOAD: AVG 0.119131 MAX 0.171746 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17376.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17376.6 PRESSURE: 6681000 -54.7694 -37.0981 150.358 -37.0983 67.9764 -121.061 150.358 -121.061 -59.2851 GPRESSURE: 6681000 -10.7782 -4.61515 158.917 -13.6774 89.1464 -223.443 170.432 5.40491 -22.8776 PRESSAVG: 6681000 -15.0293 2.32655 31.1994 2.32653 -10.1528 -8.23902 31.1994 -8.23904 -5.23261 GPRESSAVG: 6681000 -14.8353 2.36371 31.327 1.91615 -10.2628 -8.18851 31.1599 -7.97495 -5.24832 TIMING: 6681000 CPU: 17374.9, 0.00261036/step Wall: 17374.9, 0.00261036/step, 2.40661 hours remaining, 210.785156 MB of memory in use. ENERGY: 6681000 602.0425 1806.2239 1729.6881 99.5395 -212097.3542 18155.9182 0.0000 0.0000 34433.3054 -155270.6366 298.6235 -189703.9419 -155175.3184 299.2933 -15.3594 18.4969 559927.8822 -10.1382 -10.1155 PRESSURE: 6682000 -101.998 -143.795 -48.4793 -143.795 -317.242 133.425 -48.4792 133.424 -114.75 GPRESSURE: 6682000 -61.737 -130.432 -118.203 -200.202 -321.833 183.632 -100.234 113.891 -47.1389 PRESSAVG: 6682000 -15.9832 -7.25773 3.3062 -7.25772 33.3062 -4.79292 3.30616 -4.79288 -5.50765 GPRESSAVG: 6682000 -16.2492 -6.88461 3.37637 -7.42702 33.4099 -4.83731 3.69304 -4.78231 -5.43417 TIMING: 6682000 CPU: 17377.5, 0.00257589/step Wall: 17377.5, 0.00257589/step, 2.37411 hours remaining, 210.984375 MB of memory in use. ENERGY: 6682000 612.3327 1796.0631 1734.7227 111.8323 -211852.7913 18133.8072 0.0000 0.0000 34392.0394 -155071.9939 298.2656 -189464.0333 -154982.2942 299.8043 -177.9965 -143.5697 563525.5675 3.9385 3.9088 PRESSURE: 6683000 -293.088 237.097 88.5968 237.096 12.3726 -90.2201 88.5966 -90.2191 -17.8009 GPRESSURE: 6683000 -242.041 187.234 72.4584 211.813 3.16043 -67.955 41.8508 -82.0724 36.6957 PRESSAVG: 6683000 -2.56541 20.0236 -7.54796 20.0236 12.0011 5.23931 -7.54798 5.23936 -2.75913 GPRESSAVG: 6683000 -2.55348 20.1989 -7.61804 19.9702 11.8689 4.88119 -7.71961 5.0562 -2.67025 TIMING: 6683000 CPU: 17380, 0.00257777/step Wall: 17380, 0.00257777/step, 2.37513 hours remaining, 210.984375 MB of memory in use. ENERGY: 6683000 595.7671 1780.6684 1746.5145 121.0797 -212336.2872 18182.6034 0.0000 0.0000 34694.0198 -155215.6344 300.8845 -189909.6541 -155116.7014 299.6518 -99.5056 -67.3951 563341.6200 2.2255 2.2151 PRESSURE: 6684000 -147.651 112.223 62.8911 112.223 -54.7915 22.2735 62.8917 22.2729 -166.105 GPRESSURE: 6684000 -143.339 136.121 14.2945 51.3477 -24.0469 73.5215 44.1753 41.9079 -107.431 PRESSAVG: 6684000 0.789193 19.4052 -1.75606 19.4053 2.39129 5.49987 -1.75607 5.4999 3.97001 GPRESSAVG: 6684000 0.97435 18.8649 -1.82595 19.8264 2.18381 5.49564 -1.7471 5.90062 3.58459 TIMING: 6684000 CPU: 17382.6, 0.00257735/step Wall: 17382.6, 0.00257735/step, 2.37403 hours remaining, 210.984375 MB of memory in use. ENERGY: 6684000 593.4392 1803.8064 1722.4751 85.9600 -212060.5182 18025.5942 0.0000 0.0000 34828.8397 -155000.4037 302.0538 -189829.2434 -154914.3757 300.1693 -122.8489 -91.6054 561693.6975 2.3835 2.2476 LDB: ============= START OF LOAD BALANCING ============== 17386.7 LDB: ============== END OF LOAD BALANCING =============== 17386.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17386.7 LDB: ============= START OF LOAD BALANCING ============== 17386.9 LDB: Largest compute 5842 load 0.022127 is 18.6% of average load 0.119150 LDB: Average compute 0.001332 is 1.1% of average load 0.119150 LDB: TIME 17386.9 LOAD: AVG 0.11915 MAX 0.170871 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 17386.9 LOAD: AVG 0.11915 MAX 0.170871 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 17386.9 LOAD: AVG 0.11915 MAX 0.170871 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 17386.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17386.9 WRITING COORDINATES TO DCD FILE MD.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: 6685000 -316.794 8.17554 -14.64 8.17659 -215.723 -64.7398 -14.6399 -64.7413 -41.2762 GPRESSURE: 6685000 -236.529 -7.40354 -41.6319 -58.8786 -133.004 -94.4412 -58.0401 -50.0893 -113.156 PRESSAVG: 6685000 -45.4717 23.304 -29.4793 23.304 24.164 12.581 -29.4794 12.5811 6.49189 GPRESSAVG: 6685000 -45.5956 23.6344 -29.4993 22.7208 24.1541 12.5739 -29.7956 12.8338 6.53932 TIMING: 6685000 CPU: 17385.3, 0.00263096/step Wall: 17385.3, 0.00263096/step, 2.42268 hours remaining, 210.273438 MB of memory in use. ENERGY: 6685000 607.1176 1802.2652 1725.3524 115.0773 -211539.4747 17978.9975 0.0000 0.0000 34473.8862 -154836.7786 298.9754 -189310.6648 -154743.2993 300.1959 -191.2643 -160.8964 564668.2003 -4.9386 -4.9674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6685000 PRESSURE: 6686000 -141.225 168.416 191.6 168.416 -210.044 -40.5105 191.6 -40.5108 58.1357 GPRESSURE: 6686000 -153.024 163.169 123.835 139.323 -107.085 -54.4606 203.027 -90.5691 59.9869 PRESSAVG: 6686000 4.48006 -31.0411 -10.7982 -31.0411 25.9579 -0.835695 -10.7982 -0.83564 -34.5664 GPRESSAVG: 6686000 3.9421 -31.1351 -10.2218 -31.058 26.2268 -0.4383 -10.8922 -1.22293 -34.3876 TIMING: 6686000 CPU: 17387.8, 0.0025775/step Wall: 17387.8, 0.0025775/step, 2.37274 hours remaining, 210.273438 MB of memory in use. ENERGY: 6686000 632.8784 1784.1050 1757.6231 94.7905 -211865.5395 18087.1729 0.0000 0.0000 34658.2604 -154850.7092 300.5744 -189508.9696 -154758.7936 300.3884 -97.7111 -66.7075 562937.8200 -1.3762 -1.4062 PRESSURE: 6687000 135.919 -1.3439 31.1043 -1.34521 91.2825 135.456 31.104 135.456 337.051 GPRESSURE: 6687000 156.348 -38.4792 49.7686 33.5892 157.05 11.5228 -72.3359 205.394 343.964 PRESSAVG: 6687000 -7.10343 -6.44373 22.7922 -6.44369 6.20134 -4.00936 22.7922 -4.00931 -8.66887 GPRESSAVG: 6687000 -6.65729 -6.58387 22.1993 -5.87904 6.11695 -4.18724 23.0502 -3.86831 -8.83668 TIMING: 6687000 CPU: 17390.4, 0.00257506/step Wall: 17390.4, 0.00257506/step, 2.36977 hours remaining, 210.273438 MB of memory in use. ENERGY: 6687000 587.7409 1840.1119 1695.4674 96.7009 -212659.0225 18587.0598 0.0000 0.0000 34813.8646 -155038.0769 301.9239 -189851.9415 -154940.5273 300.1408 188.0843 219.1207 561222.0110 -3.1903 -3.1257 PRESSURE: 6688000 -138.779 -18.6225 30.7439 -18.6224 -89.6899 25.0094 30.7444 25.0089 -26.3165 GPRESSURE: 6688000 -97.9844 -4.27677 -30.7597 -65.9636 -84.6369 -55.3042 98.344 15.1378 8.45846 PRESSAVG: 6688000 -20.395 -13.2347 -18.0449 -13.2347 18.8211 5.75308 -18.0449 5.75308 0.404324 GPRESSAVG: 6688000 -20.2486 -13.4936 -17.6374 -13.4498 18.6326 5.80162 -18.6577 6.01732 0.466269 TIMING: 6688000 CPU: 17393, 0.00257324/step Wall: 17393, 0.00257324/step, 2.36738 hours remaining, 210.273438 MB of memory in use. ENERGY: 6688000 611.6474 1749.2099 1737.4608 106.5803 -212400.3065 18176.4134 0.0000 0.0000 34703.1710 -155315.8237 300.9639 -190018.9947 -155219.9458 299.4729 -84.9284 -58.0543 562037.5972 -0.3899 -0.3832 LDB: ============= START OF LOAD BALANCING ============== 17397 LDB: ============== END OF LOAD BALANCING =============== 17397 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17397 LDB: ============= START OF LOAD BALANCING ============== 17397.3 LDB: Largest compute 5842 load 0.022349 is 18.7% of average load 0.119203 LDB: Average compute 0.001335 is 1.1% of average load 0.119203 LDB: TIME 17397.3 LOAD: AVG 0.119203 MAX 0.171592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 17397.3 LOAD: AVG 0.119203 MAX 0.171592 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 17397.3 LOAD: AVG 0.119203 MAX 0.171592 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17397.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17397.3 PRESSURE: 6689000 -86.7758 -160.301 -305.689 -160.301 -73.4278 -5.68829 -305.689 -5.68854 -61.0091 GPRESSURE: 6689000 -18.6446 -174.743 -270.859 -182.215 -75.1739 -0.982371 -278.576 -51.7489 -18.7887 PRESSAVG: 6689000 -37.5708 -11.3339 -37.4244 -11.3339 29.6328 -51.4712 -37.4245 -51.4711 0.838829 GPRESSAVG: 6689000 -37.8847 -10.8905 -37.5649 -11.2177 30.1378 -51.277 -37.0039 -51.5646 0.78315 TIMING: 6689000 CPU: 17395.6, 0.00259238/step Wall: 17395.6, 0.00259238/step, 2.38427 hours remaining, 212.390625 MB of memory in use. ENERGY: 6689000 626.4780 1802.9783 1705.7840 118.7675 -212149.3392 18118.1184 0.0000 0.0000 34539.7925 -155237.4204 299.5470 -189777.2129 -155133.9431 298.8914 -73.7376 -37.5357 561370.7294 -2.3664 -2.3212 PRESSURE: 6690000 -184.021 42.5232 -117.031 42.5244 -51.1786 -25.4186 -117.031 -25.4183 -44.5338 GPRESSURE: 6690000 -168.383 63.8083 -193.775 43.1328 -39.293 34.1127 -91.009 -39.6026 27.6347 PRESSAVG: 6690000 -1.95907 9.72927 -26.9018 9.72925 52.823 -12.9153 -26.9018 -12.9153 -36.8886 GPRESSAVG: 6690000 -1.95679 9.32746 -27.1643 9.81161 52.7158 -12.563 -26.8133 -13.1777 -36.7019 TIMING: 6690000 CPU: 17398.2, 0.00257502/step Wall: 17398.2, 0.00257502/step, 2.36759 hours remaining, 212.593750 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: 6690000 613.9668 1736.4426 1731.6270 101.4888 -212386.3439 18131.6229 0.0000 0.0000 34403.3584 -155667.8374 298.3638 -190071.1959 -155576.2241 299.2548 -93.2444 -60.0138 561860.6229 4.6584 4.6857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6690000 WRITING COORDINATES TO DCD FILE MD.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 -135.547 -68.7121 62.3293 -68.7135 409.727 -44.7235 62.3303 -44.7225 242.989 GPRESSURE: 6691000 -140.66 -49.7603 26.8746 -52.8799 415.32 -30.7802 169.994 -57.2936 331.948 PRESSAVG: 6691000 -13.0717 -18.8695 -28.8593 -18.8695 17.6473 -0.376739 -28.8593 -0.376799 -21.2457 GPRESSAVG: 6691000 -13.0075 -18.2077 -28.8339 -19.1622 17.5963 -0.681647 -28.7043 -0.357826 -21.188 TIMING: 6691000 CPU: 17400.8, 0.00263978/step Wall: 17400.8, 0.00263978/step, 2.42639 hours remaining, 212.593750 MB of memory in use. ENERGY: 6691000 652.8111 1804.3374 1721.4358 115.2831 -213181.5887 18633.6847 0.0000 0.0000 34573.4691 -155680.5675 299.8391 -190254.0366 -155586.1433 298.1899 172.3896 202.2025 560132.4854 -5.5567 -5.5331 PRESSURE: 6692000 0.855825 3.74804 16.8841 3.74752 -256.764 142.945 16.8839 142.944 -66.8804 GPRESSURE: 6692000 80.4613 -30.3208 39.5739 37.0919 -244.522 75.4058 80.7252 203.941 -50.5968 PRESSAVG: 6692000 -4.39209 5.72938 -21.3937 5.72939 8.41425 -4.52537 -21.3937 -4.5254 5.72468 GPRESSAVG: 6692000 -3.99372 5.54622 -21.4424 5.62157 8.03284 -4.25674 -20.8538 -4.51067 5.61978 TIMING: 6692000 CPU: 17403.4, 0.00257292/step Wall: 17403.4, 0.00257292/step, 2.36423 hours remaining, 212.593750 MB of memory in use. ENERGY: 6692000 588.1310 1794.6427 1732.0329 113.0691 -212873.6507 18368.8488 0.0000 0.0000 34308.5075 -155968.4187 297.5412 -190276.9262 -155878.9505 298.0860 -107.5962 -71.5526 562860.9298 3.2489 3.2196 LDB: ============= START OF LOAD BALANCING ============== 17407.4 LDB: ============== END OF LOAD BALANCING =============== 17407.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17407.4 LDB: ============= START OF LOAD BALANCING ============== 17407.7 LDB: Largest compute 5842 load 0.023028 is 19.3% of average load 0.119258 LDB: Average compute 0.001342 is 1.1% of average load 0.119258 LDB: TIME 17407.7 LOAD: AVG 0.119258 MAX 0.168844 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 17407.7 LOAD: AVG 0.119258 MAX 0.168844 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 17407.7 LOAD: AVG 0.119258 MAX 0.168844 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 17407.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17407.7 PRESSURE: 6693000 104.36 -134.199 -82.3154 -134.197 -134.73 55.5677 -82.3137 55.5673 -123.445 GPRESSURE: 6693000 129.916 -151.473 -77.5398 -98.5474 -116.545 119.111 -49.3763 37.8935 -75.2169 PRESSAVG: 6693000 17.3704 -13.1884 -7.07985 -13.1884 14.866 -15.9018 -7.07983 -15.9017 -15.8671 GPRESSAVG: 6693000 17.1198 -13.7877 -6.79728 -12.8703 15.1562 -15.6411 -7.88703 -16.2691 -15.7087 TIMING: 6693000 CPU: 17406, 0.00258664/step Wall: 17406, 0.00258664/step, 2.37612 hours remaining, 210.843750 MB of memory in use. ENERGY: 6693000 611.9934 1811.7780 1723.5855 98.4313 -212839.6599 18372.8381 0.0000 0.0000 34338.3985 -155882.6352 297.8004 -190221.0337 -155791.1328 297.5699 -51.2718 -20.6153 561631.8349 5.4564 5.5224 PRESSURE: 6694000 -57.1228 42.7849 -20.5197 42.7845 -205.232 87.1886 -20.5193 87.1883 -21.0547 GPRESSURE: 6694000 -16.1469 -31.1867 86.3856 88.8036 -191.862 64.6363 12.1424 85.5377 29.4441 PRESSAVG: 6694000 17.6339 1.21587 0.327698 1.21586 -18.1582 13.6886 0.327699 13.6886 -8.90745 GPRESSAVG: 6694000 17.8954 1.97647 0.396688 0.874447 -18.2281 12.8042 0.536556 13.9162 -8.8201 TIMING: 6694000 CPU: 17408.5, 0.00257236/step Wall: 17408.5, 0.00257236/step, 2.36228 hours remaining, 210.843750 MB of memory in use. ENERGY: 6694000 612.5471 1790.6465 1739.4123 99.2941 -212434.1834 18317.1509 0.0000 0.0000 34636.1669 -155238.9655 300.3828 -189875.1325 -155143.4596 297.9307 -94.4697 -59.5215 561755.6055 -3.1439 -3.0509 PRESSURE: 6695000 -102.263 97.5708 2.34825 97.5706 -102.972 126.942 2.34855 126.942 248.553 GPRESSURE: 6695000 -61.2298 61.3884 6.97901 101.879 -71.8899 44.1051 -40.2577 100.775 281.337 PRESSAVG: 6695000 -15.8302 -6.00049 30.3376 -6.0005 -4.69464 0.862307 30.3376 0.862303 25.0436 GPRESSAVG: 6695000 -15.8523 -6.47989 30.5135 -5.86052 -4.88565 1.46367 30.3887 0.725152 25.102 TIMING: 6695000 CPU: 17411.1, 0.00257471/step Wall: 17411.1, 0.00257471/step, 2.36373 hours remaining, 210.843750 MB of memory in use. ENERGY: 6695000 631.3925 1816.5358 1706.1867 106.6943 -212982.1666 18643.5610 0.0000 0.0000 34517.2067 -155560.5896 299.3511 -190077.7963 -155468.7544 299.0363 14.4391 49.4059 562033.1156 1.5063 1.4547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6695000 WRITING COORDINATES TO DCD FILE MD.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 -188.127 40.5213 83.5268 40.5223 -90.6444 -137.219 83.5278 -137.22 -22.5305 GPRESSURE: 6696000 -199.87 66.4083 53.511 19.0465 -1.11319 -167.439 79.2945 -152.566 0.228724 PRESSAVG: 6696000 36.5143 -7.91729 5.72587 -7.91728 11.9526 10.26 5.72589 10.26 -41.1391 GPRESSAVG: 6696000 36.5891 -7.75271 5.76561 -7.74216 12.0006 10.2773 5.69114 10.4672 -41.1451 TIMING: 6696000 CPU: 17414.5, 0.00336954/step Wall: 17414.5, 0.00336954/step, 3.09249 hours remaining, 210.843750 MB of memory in use. ENERGY: 6696000 597.8702 1800.6634 1733.1843 98.5100 -212622.6604 18243.4782 0.0000 0.0000 34648.8751 -155500.0792 300.4930 -190148.9543 -155410.9844 298.6005 -100.4339 -66.9181 560987.4857 2.4426 2.4816 LDB: ============= START OF LOAD BALANCING ============== 17418.5 LDB: ============== END OF LOAD BALANCING =============== 17418.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17418.5 LDB: ============= START OF LOAD BALANCING ============== 17418.8 LDB: Largest compute 5842 load 0.021836 is 18.3% of average load 0.119167 LDB: Average compute 0.001345 is 1.1% of average load 0.119167 LDB: TIME 17418.8 LOAD: AVG 0.119167 MAX 0.168429 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 17418.8 LOAD: AVG 0.119167 MAX 0.168429 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: TIME 17418.8 LOAD: AVG 0.119167 MAX 0.168429 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: ============== END OF LOAD BALANCING =============== 17418.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17418.8 PRESSURE: 6697000 -71.1654 75.066 69.2637 75.0651 185.114 25.5337 69.264 25.5338 -106.599 GPRESSURE: 6697000 -0.707411 110.204 120.078 68.4192 167.251 33.6779 -30.9091 -4.83628 -67.2954 PRESSAVG: 6697000 -4.39083 -11.7772 27.9092 -11.7772 -3.29582 15.1417 27.9092 15.1417 25.5775 GPRESSAVG: 6697000 -4.34138 -11.5868 27.8774 -11.9503 -3.30876 15.2845 27.8036 15.0814 25.3665 TIMING: 6697000 CPU: 17417.1, 0.00258773/step Wall: 17417.1, 0.00258773/step, 2.37424 hours remaining, 211.355469 MB of memory in use. ENERGY: 6697000 655.5693 1817.1439 1720.7832 94.8555 -212544.0616 18358.3786 0.0000 0.0000 34278.4826 -155618.8484 297.2808 -189897.3311 -155525.2906 298.4292 2.4501 33.0827 562518.0220 5.9636 5.9055 PRESSURE: 6698000 -24.3932 -34.8808 -98.8933 -34.8816 130.563 -36.7988 -98.8935 -36.799 335.016 GPRESSURE: 6698000 4.1203 -113.88 -127.55 -5.0531 180.36 -60.8947 -102.17 -0.996437 350.224 PRESSAVG: 6698000 6.25246 -4.2625 -16.0221 -4.26251 17.9209 26.3701 -16.0221 26.3701 -4.61896 GPRESSAVG: 6698000 5.93123 -4.16006 -15.9895 -4.69127 17.8235 25.9668 -16.0965 26.3914 -4.62558 TIMING: 6698000 CPU: 17419.6, 0.00256479/step Wall: 17419.6, 0.00256479/step, 2.35249 hours remaining, 211.425781 MB of memory in use. ENERGY: 6698000 587.5020 1823.8480 1724.1282 102.2698 -212902.9568 18372.7811 0.0000 0.0000 34409.0587 -155883.3690 298.4132 -190292.4277 -155790.4379 298.2895 147.0619 178.2347 559283.7884 6.5181 6.3764 PRESSURE: 6699000 -25.6118 7.12773 -51.054 7.12755 167.241 -4.63279 -51.0538 -4.63374 296.036 GPRESSURE: 6699000 68.3832 50.7632 -22.7463 53.0575 221.827 -31.278 -19.4366 -38.7133 245.589 PRESSAVG: 6699000 4.35989 24.5006 11.4763 24.5006 9.81124 -3.60691 11.4763 -3.60691 -11.6745 GPRESSAVG: 6699000 4.3811 24.1843 11.5834 24.9357 9.87759 -3.05025 11.7734 -4.1247 -11.7483 TIMING: 6699000 CPU: 17422.2, 0.00256545/step Wall: 17422.2, 0.00256545/step, 2.35237 hours remaining, 211.425781 MB of memory in use. ENERGY: 6699000 594.7284 1800.4767 1720.6901 106.1650 -212702.3906 18614.5815 0.0000 0.0000 34429.2028 -155436.5462 298.5879 -189865.7490 -155348.3545 297.8899 145.8884 178.5999 560409.6521 0.8322 0.8368 PRESSURE: 6700000 82.1637 -154.896 158.5 -154.897 -161.254 -26.5613 158.501 -26.562 -46.7766 GPRESSURE: 6700000 144.069 -231.85 164.779 -58.7461 -144.419 20.2474 175.568 -77.8798 -32.7421 PRESSAVG: 6700000 -26.5812 -10.1606 -30.607 -10.1606 -10.5955 19.6052 -30.607 19.6051 30.7215 GPRESSAVG: 6700000 -26.366 -10.0341 -30.6395 -10.0879 -10.8366 18.9067 -30.3589 19.8985 30.6826 TIMING: 6700000 CPU: 17424.7, 0.00256159/step Wall: 17424.7, 0.00256159/step, 2.34812 hours remaining, 211.425781 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: 6700000 601.2297 1750.1736 1725.4449 102.9403 -212026.2100 18030.8336 0.0000 0.0000 34421.8782 -155393.7097 298.5244 -189815.5880 -155300.7508 298.9522 -41.9555 -11.0307 560209.6822 -2.1517 -2.1733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6700000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6700000 WRITING COORDINATES TO RESTART FILE AT STEP 6700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17429 LDB: ============== END OF LOAD BALANCING =============== 17429 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17429 LDB: ============= START OF LOAD BALANCING ============== 17429.2 LDB: Largest compute 5842 load 0.023457 is 19.7% of average load 0.119200 LDB: Average compute 0.001342 is 1.1% of average load 0.119200 LDB: TIME 17429.2 LOAD: AVG 0.1192 MAX 0.166118 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.156 MB LDB: TIME 17429.2 LOAD: AVG 0.1192 MAX 0.166118 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: TIME 17429.2 LOAD: AVG 0.1192 MAX 0.166118 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17429.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17429.3 PRESSURE: 6701000 -110.735 21.9799 -93.716 21.9802 -113.776 103.535 -93.7168 103.535 7.35222 GPRESSURE: 6701000 -61.1994 64.9927 -151.355 -11.6288 -142.484 61.1392 -60.0031 106.074 75.5 PRESSAVG: 6701000 6.37429 -1.37109 -4.78819 -1.37104 -6.17903 25.6737 -4.78818 25.6737 1.44393 GPRESSAVG: 6701000 6.31917 -1.46991 -5.11914 -1.2421 -6.37202 25.9135 -5.01015 26.1226 1.54971 TIMING: 6701000 CPU: 17427.5, 0.00277241/step Wall: 17427.5, 0.00277241/step, 2.54061 hours remaining, 211.617188 MB of memory in use. ENERGY: 6701000 592.3565 1747.3372 1730.6865 88.2329 -212128.7596 18210.6144 0.0000 0.0000 34536.9596 -155222.5725 299.5224 -189759.5321 -155127.6912 299.1435 -72.3860 -42.7279 562586.5079 0.5464 0.4990 PRESSURE: 6702000 -122.579 37.1908 -16.844 37.1916 -217.381 102.415 -16.8436 102.414 -17.8997 GPRESSURE: 6702000 -84.5186 75.2515 -23.5167 -23.1353 -189.46 170.963 -19.1515 15.291 -4.37775 PRESSAVG: 6702000 -8.88598 5.80826 -4.69457 5.80821 31.3585 5.10418 -4.69455 5.1042 -21.0303 GPRESSAVG: 6702000 -9.26297 5.76243 -4.33653 5.54288 31.5568 4.76746 -4.7414 4.75052 -20.9102 TIMING: 6702000 CPU: 17430.1, 0.00256685/step Wall: 17430.1, 0.00256685/step, 2.35152 hours remaining, 211.617188 MB of memory in use. ENERGY: 6702000 612.3364 1821.5797 1706.5534 99.7517 -211957.3580 18007.5549 0.0000 0.0000 34526.0653 -155183.5166 299.4279 -189709.5819 -155085.3690 299.7903 -119.2865 -92.7854 562484.2455 0.4808 0.4612 PRESSURE: 6703000 139.472 -54.1299 -121.227 -54.1288 -54.7362 -45.763 -121.226 -45.7616 -166.737 GPRESSURE: 6703000 176.474 -52.22 -36.4983 -36.3901 -32.3419 -48.1209 -151.58 -69.6764 -132.626 PRESSAVG: 6703000 -9.76637 -10.0061 -19.0826 -10.0061 16.9248 36.9175 -19.0825 36.9175 1.50037 GPRESSAVG: 6703000 -9.89678 -10.029 -19.0897 -9.80337 16.949 37.0725 -19.2164 36.6989 1.58348 TIMING: 6703000 CPU: 17432.7, 0.00256713/step Wall: 17432.7, 0.00256713/step, 2.35106 hours remaining, 211.617188 MB of memory in use. ENERGY: 6703000 635.2458 1873.3083 1711.6608 107.4614 -212545.9166 18466.4505 0.0000 0.0000 34701.2189 -155050.5710 300.9470 -189751.7898 -154953.7222 299.2391 -27.3338 3.8355 563198.8640 2.8863 2.8786 PRESSURE: 6704000 -367.611 22.8435 78.7425 22.8435 -143.528 17.0272 78.7426 17.0275 -188.873 GPRESSURE: 6704000 -318.968 51.8392 6.63403 -44.0701 -75.1118 -80.9712 115.144 86.3246 -192.348 PRESSAVG: 6704000 -31.7013 1.86065 37.0812 1.86066 28.0532 5.26632 37.0813 5.26628 9.6914 GPRESSAVG: 6704000 -31.7138 2.3947 36.8839 1.58196 27.8663 5.0245 37.1528 5.54589 9.56029 TIMING: 6704000 CPU: 17435.2, 0.00256631/step Wall: 17435.2, 0.00256631/step, 2.3496 hours remaining, 211.617188 MB of memory in use. ENERGY: 6704000 619.1678 1806.2309 1728.4814 110.7320 -211745.8961 17794.7222 0.0000 0.0000 34531.1646 -155155.3971 299.4722 -189686.5617 -155063.5294 300.0159 -233.3374 -195.4759 562624.1028 2.0144 1.9043 LDB: ============= START OF LOAD BALANCING ============== 17439.3 LDB: ============== END OF LOAD BALANCING =============== 17439.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17439.3 LDB: ============= START OF LOAD BALANCING ============== 17439.5 LDB: Largest compute 5842 load 0.021201 is 17.8% of average load 0.119265 LDB: Average compute 0.001345 is 1.1% of average load 0.119265 LDB: TIME 17439.5 LOAD: AVG 0.119265 MAX 0.167749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.926 MB LDB: TIME 17439.5 LOAD: AVG 0.119265 MAX 0.167749 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.926 MB LDB: TIME 17439.5 LOAD: AVG 0.119265 MAX 0.167749 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.926 MB LDB: ============== END OF LOAD BALANCING =============== 17439.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17439.5 PRESSURE: 6705000 -116.064 98.9545 146.329 98.9548 106.117 96.2043 146.329 96.2046 48.7678 GPRESSURE: 6705000 -47.7388 113.924 102.617 88.8801 106.78 160.805 135.142 107.968 73.7672 PRESSAVG: 6705000 -7.63463 -11.5306 30.5364 -11.5306 18.6071 25.9975 30.5364 25.9975 -5.36255 GPRESSAVG: 6705000 -7.6308 -11.6238 30.5798 -11.6661 19.0186 26.0551 30.7049 25.8428 -5.50344 TIMING: 6705000 CPU: 17437.8, 0.00258459/step Wall: 17437.8, 0.00258459/step, 2.36562 hours remaining, 213.789062 MB of memory in use. ENERGY: 6705000 603.3000 1802.9144 1718.3055 101.5294 -212498.1905 18211.5032 0.0000 0.0000 34528.6820 -155531.9560 299.4506 -190060.6380 -155443.0482 299.2796 12.9403 44.2694 562152.7658 1.8700 1.9614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6705000 WRITING COORDINATES TO DCD FILE MD.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: 6706000 -210.361 16.0335 -57.4658 16.0337 -172.327 -28.0948 -57.4651 -28.0943 -287.932 GPRESSURE: 6706000 -180.804 -37.5822 32.9135 7.60921 -139.319 -111.422 -56.8049 -37.3455 -251.46 PRESSAVG: 6706000 5.61631 33.222 25.9869 33.222 -11.149 13.0774 25.9869 13.0774 0.578556 GPRESSAVG: 6706000 5.83191 33.1872 26.0143 33.4225 -11.2243 13.4589 26.0824 12.3729 0.437268 TIMING: 6706000 CPU: 17440.4, 0.00261156/step Wall: 17440.4, 0.00261156/step, 2.38958 hours remaining, 213.992188 MB of memory in use. ENERGY: 6706000 619.7051 1809.3831 1717.8955 104.0380 -212534.0649 18134.0111 0.0000 0.0000 34539.0314 -155610.0007 299.5404 -190149.0321 -155520.0073 298.6891 -223.5400 -190.5279 562937.0645 -1.6514 -1.6517 PRESSURE: 6707000 468.005 48.1985 -36.3036 48.198 -17.6993 -38.1776 -36.3039 -38.1806 87.3396 GPRESSURE: 6707000 475.787 80.019 65.3344 20.1613 22.4901 -24.1165 -17.6178 -14.7115 139.297 PRESSAVG: 6707000 25.1316 -14.9133 4.35994 -14.9133 12.1518 26.8102 4.35992 26.8102 -30.0794 GPRESSAVG: 6707000 25.3638 -15.1357 4.54676 -14.6132 12.1351 26.2147 4.1861 27.742 -30.344 TIMING: 6707000 CPU: 17443, 0.00256168/step Wall: 17443, 0.00256168/step, 2.34322 hours remaining, 213.992188 MB of memory in use. ENERGY: 6707000 567.4977 1824.9141 1716.2112 108.4450 -212711.2739 18517.0620 0.0000 0.0000 34408.5360 -155568.6079 298.4087 -189977.1439 -155475.6212 298.7368 179.2151 212.5247 561456.1927 2.4013 2.3850 PRESSURE: 6708000 84.5832 -22.064 -58.6394 -22.064 132.87 226.067 -58.6394 226.068 22.5595 GPRESSURE: 6708000 91.6227 -68.7911 -47.4848 -36.573 176.513 209.7 -109.12 188.035 69.4291 PRESSAVG: 6708000 32.376 -10.792 -21.5874 -10.792 -26.929 12.0203 -21.5874 12.0203 -10.2644 GPRESSAVG: 6708000 32.1424 -10.778 -21.6297 -11.1022 -26.7833 12.2136 -21.5433 11.5581 -10.0992 TIMING: 6708000 CPU: 17445.5, 0.00256395/step Wall: 17445.5, 0.00256395/step, 2.34459 hours remaining, 213.992188 MB of memory in use. ENERGY: 6708000 604.1763 1798.5039 1694.0557 96.9358 -212845.7143 18567.9795 0.0000 0.0000 34706.9594 -155377.1037 300.9968 -190084.0632 -155290.4350 299.1820 80.0043 112.5217 561074.4208 -1.6058 -1.5800 LDB: ============= START OF LOAD BALANCING ============== 17449.6 LDB: ============== END OF LOAD BALANCING =============== 17449.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17449.6 LDB: ============= START OF LOAD BALANCING ============== 17449.8 LDB: Largest compute 5842 load 0.022566 is 18.9% of average load 0.119161 LDB: Average compute 0.001341 is 1.1% of average load 0.119161 LDB: TIME 17449.8 LOAD: AVG 0.119161 MAX 0.170057 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.035 MB LDB: TIME 17449.8 LOAD: AVG 0.119161 MAX 0.170057 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.039 MB LDB: TIME 17449.8 LOAD: AVG 0.119161 MAX 0.170057 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17449.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17449.8 PRESSURE: 6709000 151.931 -14.1402 -16.9174 -14.1405 258.366 165.136 -16.9181 165.136 105.801 GPRESSURE: 6709000 221.895 -46.4698 -57.8486 -27.5131 277.95 232.083 99.5131 132.295 109.177 PRESSAVG: 6709000 8.26481 7.87002 15.7887 7.87 17.0459 13.8951 15.7887 13.8951 -22.7805 GPRESSAVG: 6709000 8.3038 8.03027 15.8182 7.74089 17.1627 13.7644 16.0817 13.8174 -22.7587 TIMING: 6709000 CPU: 17448.1, 0.00258681/step Wall: 17448.1, 0.00258681/step, 2.36477 hours remaining, 211.734375 MB of memory in use. ENERGY: 6709000 572.8647 1796.5863 1722.2595 92.5495 -212828.8466 18718.0371 0.0000 0.0000 34343.9295 -155582.6200 297.8484 -189926.5495 -155489.0763 298.6234 172.0324 203.0074 561693.5680 0.8434 0.9026 PRESSURE: 6710000 -151.402 -34.1058 9.89141 -34.1066 -89.0739 -200.81 9.89149 -200.81 96.3605 GPRESSURE: 6710000 -93.3304 -72.3916 84.151 -74.0193 -82.9976 -225.885 -10.1808 -123.111 128.1 PRESSAVG: 6710000 -4.35584 -5.57873 -0.343212 -5.57874 41.8114 0.528303 -0.343224 0.528337 -37.0205 GPRESSAVG: 6710000 -4.28943 -6.1119 -0.689504 -5.041 41.6252 0.593171 -0.592717 1.03312 -36.8198 TIMING: 6710000 CPU: 17450.7, 0.00257428/step Wall: 17450.7, 0.00257428/step, 2.35261 hours remaining, 211.937500 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: 6710000 600.9597 1847.3561 1715.5410 100.8569 -212151.4847 18223.8093 0.0000 0.0000 34536.5046 -155126.4570 299.5185 -189662.9616 -155035.5892 298.3959 -48.0386 -16.0760 561901.6117 0.1450 0.1720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6710000 WRITING COORDINATES TO DCD FILE MD.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 -36.4333 -77.0343 -21.9722 -77.0342 70.8849 251.482 -21.9722 251.483 100.753 GPRESSURE: 6711000 1.86001 -123.734 -42.2149 -80.8052 70.2651 103.615 90.7921 246.363 159.355 PRESSAVG: 6711000 41.3943 13.2114 -23.9074 13.2114 -15.2174 17.8172 -23.9074 17.8172 -28.456 GPRESSAVG: 6711000 41.5855 13.2957 -24.0204 13.5751 -15.1272 17.6654 -23.7709 17.6144 -28.6237 TIMING: 6711000 CPU: 17453.3, 0.00258667/step Wall: 17453.3, 0.00258667/step, 2.36321 hours remaining, 211.937500 MB of memory in use. ENERGY: 6711000 604.2116 1758.1332 1748.2277 99.7893 -211841.5572 18149.4348 0.0000 0.0000 34376.9595 -155104.8011 298.1348 -189481.7607 -155019.0137 299.5320 45.0681 77.1600 563093.8424 -0.7597 -0.7218 PRESSURE: 6712000 -83.2049 -68.0243 -27.8775 -68.0252 -289.375 73.9052 -27.8778 73.905 -179.737 GPRESSURE: 6712000 -45.6875 -104.027 31.7256 -37.7904 -242.169 -0.531943 -39.7464 17.0838 -164.639 PRESSAVG: 6712000 -4.31546 -2.60496 -18.3116 -2.60488 9.10972 -1.87864 -18.3116 -1.87865 -11.8433 GPRESSAVG: 6712000 -4.57127 -2.74219 -17.8617 -3.30906 9.16569 -1.61972 -18.9549 -2.22601 -11.9547 TIMING: 6712000 CPU: 17455.9, 0.0025801/step Wall: 17455.9, 0.0025801/step, 2.35649 hours remaining, 211.937500 MB of memory in use. ENERGY: 6712000 594.2377 1815.2648 1724.3568 103.8623 -211678.1215 17745.6038 0.0000 0.0000 34413.4201 -155281.3759 298.4510 -189694.7960 -155184.4603 299.2438 -184.1056 -150.8320 561400.8228 -2.3497 -2.4534 LDB: ============= START OF LOAD BALANCING ============== 17459.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17459.9 LDB: =============== DONE WITH MIGRATION ================ 17459.9 LDB: ============= START OF LOAD BALANCING ============== 17460.2 LDB: Largest compute 5842 load 0.023459 is 19.7% of average load 0.119178 LDB: Average compute 0.001347 is 1.1% of average load 0.119178 LDB: TIME 17460.2 LOAD: AVG 0.119178 MAX 0.16768 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.148 MB LDB: TIME 17460.2 LOAD: AVG 0.119178 MAX 0.16768 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: TIME 17460.2 LOAD: AVG 0.119178 MAX 0.16768 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: ============== END OF LOAD BALANCING =============== 17460.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17460.2 PRESSURE: 6713000 -35.0533 63.076 78.7582 63.0754 232.834 -79.7258 78.759 -79.7263 -155.759 GPRESSURE: 6713000 4.06267 64.0544 -20.5385 30.3858 251.148 -66.0017 89.2625 -131.944 -115.234 PRESSAVG: 6713000 1.80857 -17.203 -8.24156 -17.203 -29.0422 -2.15849 -8.24157 -2.15846 26.8328 GPRESSAVG: 6713000 2.17614 -17.3099 -9.00609 -16.7242 -29.1881 -1.99825 -7.47805 -1.93853 26.8018 TIMING: 6713000 CPU: 17458.5, 0.0025879/step Wall: 17458.5, 0.0025879/step, 2.3629 hours remaining, 210.464844 MB of memory in use. ENERGY: 6713000 620.7026 1839.8699 1727.7734 104.7027 -212366.9238 18394.2729 0.0000 0.0000 34682.4721 -154997.1302 300.7844 -189679.6023 -154905.7525 299.9829 14.0073 46.6587 562006.2853 -0.1336 -0.0700 PRESSURE: 6714000 -50.5354 55.4814 0.0029791 55.4802 -47.3841 35.9486 0.0026769 35.9476 37.7336 GPRESSURE: 6714000 30.7432 34.6689 104.605 90.7704 -42.3694 27.0182 -48.3064 19.0902 38.5903 PRESSAVG: 6714000 -28.0781 -9.06261 7.46364 -9.06263 33.0944 -34.2838 7.46367 -34.2838 1.93863 GPRESSAVG: 6714000 -28.1705 -9.13581 7.81921 -8.88496 33.1915 -34.3678 6.92283 -34.6993 1.93816 TIMING: 6714000 CPU: 17461, 0.00256286/step Wall: 17461, 0.00256286/step, 2.33932 hours remaining, 210.464844 MB of memory in use. ENERGY: 6714000 628.8174 1737.1738 1740.1451 109.1506 -212224.9593 18174.4220 0.0000 0.0000 34580.6560 -155254.5945 299.9014 -189835.2505 -155152.7618 300.2468 -20.0620 8.9881 562964.5256 2.3183 2.3197 PRESSURE: 6715000 -476.615 14.9112 111.74 14.9108 -83.1237 138.371 111.74 138.371 56.2833 GPRESSURE: 6715000 -426.504 -34.2281 44.4385 -33.6927 -78.637 237.999 184.19 70.0032 113.937 PRESSAVG: 6715000 -12.6137 -6.78318 23.4992 -6.78317 -30.7251 -27.6823 23.4992 -27.6822 27.4344 GPRESSAVG: 6715000 -12.8078 -6.79047 23.8375 -7.03181 -30.4567 -28.0593 23.7108 -26.8611 27.5966 TIMING: 6715000 CPU: 17463.6, 0.00256864/step Wall: 17463.6, 0.00256864/step, 2.34388 hours remaining, 210.464844 MB of memory in use. ENERGY: 6715000 577.1483 1880.1103 1702.6379 94.7741 -212348.2735 18227.3563 0.0000 0.0000 34567.5508 -155298.6960 299.7877 -189866.2468 -155208.3454 299.4868 -167.8184 -130.4013 561900.3798 -5.3015 -5.2226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6715000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6715000 WRITING COORDINATES TO RESTART FILE AT STEP 6715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6716000 111.078 48.6468 48.9745 48.6468 130.32 -179.101 48.9742 -179.102 138.837 GPRESSURE: 6716000 156.266 77.0421 -30.2858 -16.1638 191.907 -85.5085 73.4849 -220.215 138.085 PRESSAVG: 6716000 7.42461 -2.70706 -2.55319 -2.70705 -9.74122 4.83979 -2.55321 4.83977 23.3072 GPRESSAVG: 6716000 7.54778 -2.33749 -2.71804 -2.74399 -9.86516 5.48042 -2.47933 4.49845 23.4208 TIMING: 6716000 CPU: 17466.2, 0.00264237/step Wall: 17466.2, 0.00264237/step, 2.41043 hours remaining, 210.464844 MB of memory in use. ENERGY: 6716000 624.1837 1775.1860 1736.9831 99.5901 -212470.1256 18421.3270 0.0000 0.0000 34490.0021 -155322.8536 299.1152 -189812.8557 -155229.7344 299.4497 126.7448 162.0861 559477.5129 6.9969 7.0345 LDB: ============= START OF LOAD BALANCING ============== 17470.3 LDB: ============== END OF LOAD BALANCING =============== 17470.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17470.3 LDB: ============= START OF LOAD BALANCING ============== 17470.5 LDB: Largest compute 5842 load 0.022290 is 18.7% of average load 0.119156 LDB: Average compute 0.001340 is 1.1% of average load 0.119156 LDB: TIME 17470.5 LOAD: AVG 0.119156 MAX 0.170365 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 17470.5 LOAD: AVG 0.119156 MAX 0.170365 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.762 MB LDB: TIME 17470.5 LOAD: AVG 0.119156 MAX 0.170365 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.762 MB LDB: ============== END OF LOAD BALANCING =============== 17470.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17470.5 PRESSURE: 6717000 -228.647 -174.056 -51.5468 -174.055 19.7328 113.929 -51.5465 113.929 131.865 GPRESSURE: 6717000 -140.128 -230.41 -13.1196 -173.914 60.1036 125.731 -19.2989 151.33 100.061 PRESSAVG: 6717000 1.46391 19.9775 35.4357 19.9775 -13.7558 5.6363 35.4357 5.63626 32.8971 GPRESSAVG: 6717000 1.59766 19.7942 35.456 20.0158 -13.7716 5.10709 35.8045 5.62183 32.7522 TIMING: 6717000 CPU: 17468.8, 0.00258682/step Wall: 17468.8, 0.00258682/step, 2.35903 hours remaining, 210.585938 MB of memory in use. ENERGY: 6717000 591.1057 1796.4981 1732.1273 106.2773 -212478.6361 18377.7157 0.0000 0.0000 34442.7229 -155432.1891 298.7052 -189874.9120 -155347.4626 299.2721 -25.6829 6.6788 561385.7170 6.8684 6.8594 PRESSURE: 6718000 124.801 -13.1062 31.1851 -13.1072 259.659 -140.513 31.1854 -140.512 200.064 GPRESSURE: 6718000 212.668 -36.1462 -24.1754 -12.596 259.616 -136.107 36.0355 -117.603 221.548 PRESSAVG: 6718000 16.1036 11.7008 21.0606 11.7008 4.03829 10.081 21.0606 10.0809 -16.4953 GPRESSAVG: 6718000 16.0912 11.9505 21.2917 11.7226 4.23187 10.1635 20.6631 9.79003 -16.9664 TIMING: 6718000 CPU: 17471.4, 0.00257566/step Wall: 17471.4, 0.00257566/step, 2.34815 hours remaining, 210.585938 MB of memory in use. ENERGY: 6718000 594.1081 1787.7210 1727.0298 98.7703 -212625.4670 18567.3237 0.0000 0.0000 34649.7760 -155200.7380 300.5008 -189850.5141 -155108.3024 299.2181 194.8414 231.2773 561295.5834 1.2155 1.1189 PRESSURE: 6719000 -56.2091 60.8418 139.585 60.8413 -16.8635 31.1713 139.585 31.1724 -183.095 GPRESSURE: 6719000 22.462 120.237 171.446 -49.293 -47.4363 49.7677 73.1322 -11.4726 -124.814 PRESSAVG: 6719000 -11.6244 9.2792 0.314762 9.27919 19.3449 -7.38005 0.314752 -7.38006 -18.9428 GPRESSAVG: 6719000 -11.7994 8.98677 0.14072 9.45234 19.1011 -7.03248 0.448607 -7.26903 -18.6622 TIMING: 6719000 CPU: 17474, 0.00256841/step Wall: 17474, 0.00256841/step, 2.34082 hours remaining, 210.585938 MB of memory in use. ENERGY: 6719000 591.4836 1746.4412 1719.1758 102.1530 -212075.1260 18064.0708 0.0000 0.0000 34471.3655 -155380.4361 298.9536 -189851.8016 -155292.2832 299.8618 -85.3892 -49.9293 561316.2187 -3.7407 -3.7868 PRESSURE: 6720000 72.1662 26.3767 -42.4975 26.3766 -244.378 -70.3485 -42.498 -70.3473 -166.004 GPRESSURE: 6720000 122.494 148.197 -72.6034 -34.0575 -210.175 -42.6619 -20.4781 -94.0742 -156.424 PRESSAVG: 6720000 33.7418 24.983 12.9298 24.983 -27.7691 -10.0518 12.9299 -10.0518 -22.4115 GPRESSAVG: 6720000 33.6183 25.0798 12.6039 25.0542 -27.7063 -9.84499 13.2502 -9.78806 -22.4506 TIMING: 6720000 CPU: 17476.5, 0.00256402/step Wall: 17476.5, 0.00256402/step, 2.33611 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: 6720000 623.3639 1800.6064 1710.4816 109.8520 -212209.3611 18171.2497 0.0000 0.0000 34710.3928 -155083.4147 301.0265 -189793.8074 -154990.7778 299.6071 -112.7386 -81.3686 562530.8143 -5.4796 -5.5129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6720000 WRITING COORDINATES TO DCD FILE MD.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 ============== 17480.6 LDB: ============== END OF LOAD BALANCING =============== 17480.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17480.6 LDB: ============= START OF LOAD BALANCING ============== 17480.8 LDB: Largest compute 5842 load 0.023474 is 19.7% of average load 0.119218 LDB: Average compute 0.001342 is 1.1% of average load 0.119218 LDB: TIME 17480.8 LOAD: AVG 0.119218 MAX 0.169793 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 17480.8 LOAD: AVG 0.119218 MAX 0.169793 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 17480.8 LOAD: AVG 0.119218 MAX 0.169793 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: ============== END OF LOAD BALANCING =============== 17480.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17480.8 PRESSURE: 6721000 10.5442 -97.1716 25.319 -97.1701 59.2189 31.6835 25.3181 31.6848 -284.49 GPRESSURE: 6721000 30.0578 -37.7529 -47.2941 -120.911 84.0683 16.1927 6.99953 90.7905 -239.12 PRESSAVG: 6721000 -3.93264 -35.9839 -29.5964 -35.9839 14.0931 -12.5625 -29.5964 -12.5625 9.50249 GPRESSAVG: 6721000 -3.94811 -36.0386 -29.5296 -36.3608 14.0888 -12.5817 -30.1636 -12.6521 9.56535 TIMING: 6721000 CPU: 17479.1, 0.00259791/step Wall: 17479.1, 0.00259791/step, 2.36626 hours remaining, 210.785156 MB of memory in use. ENERGY: 6721000 608.8597 1789.4633 1738.5382 104.9456 -212232.8301 18092.0335 0.0000 0.0000 34364.1668 -155534.8230 298.0239 -189898.9899 -155450.8885 299.3887 -71.5756 -41.6647 562986.2574 6.5543 6.5687 PRESSURE: 6722000 53.9904 42.3096 58.6274 42.3102 -126.863 -50.5335 58.6272 -50.5331 -7.15909 GPRESSURE: 6722000 52.0936 4.13658 232.502 99.6216 -85.1084 -54.4131 -14.6947 -49.9902 66.4565 PRESSAVG: 6722000 -6.4606 -0.114655 18.1285 -0.114631 26.5863 -7.42591 18.1285 -7.42594 -14.3724 GPRESSAVG: 6722000 -6.39656 -0.560361 18.8149 0.210385 26.9341 -7.05898 18.1096 -7.48065 -14.5316 TIMING: 6722000 CPU: 17481.7, 0.00256962/step Wall: 17481.7, 0.00256962/step, 2.33979 hours remaining, 210.785156 MB of memory in use. ENERGY: 6722000 618.6521 1744.8663 1706.1834 100.3458 -212822.1332 18431.7904 0.0000 0.0000 34503.9464 -155716.3489 299.2361 -190220.2953 -155613.0437 298.1950 -26.6773 11.1472 562562.5853 1.9177 2.0020 PRESSURE: 6723000 -221.002 135.984 77.3916 135.984 -71.7575 135.985 77.392 135.985 -99.5621 GPRESSURE: 6723000 -251.505 52.7128 44.3098 91.5661 -20.0358 21.0322 110.792 174.36 -23.1136 PRESSAVG: 6723000 -25.3913 -20.959 28.707 -20.959 16.1911 6.7223 28.707 6.72232 23.734 GPRESSAVG: 6723000 -25.1267 -20.4751 28.6789 -21.1768 15.9952 6.47267 28.8367 6.63435 23.6577 TIMING: 6723000 CPU: 17484.2, 0.00255469/step Wall: 17484.2, 0.00255469/step, 2.32548 hours remaining, 210.785156 MB of memory in use. ENERGY: 6723000 597.4082 1836.9400 1724.5015 106.3004 -212439.6722 18284.0747 0.0000 0.0000 34277.3471 -155613.1004 297.2709 -189890.4475 -155531.2346 298.3685 -130.7738 -98.2180 562902.1439 4.8446 4.8421 PRESSURE: 6724000 -134.512 -46.5794 27.5932 -46.5789 -154.752 164.263 27.5928 164.261 40.787 GPRESSURE: 6724000 -108.184 -72.6191 41.5351 -106.757 -73.6423 169.231 -14.9037 111.018 34.1519 PRESSAVG: 6724000 7.20833 -24.6813 -13.7176 -24.6813 -2.53884 49.5338 -13.7176 49.5338 -19.1127 GPRESSAVG: 6724000 6.76968 -24.7749 -14.0141 -24.5571 -2.46913 49.5728 -13.517 49.3741 -18.8883 TIMING: 6724000 CPU: 17486.8, 0.00256691/step Wall: 17486.8, 0.00256691/step, 2.33589 hours remaining, 210.785156 MB of memory in use. ENERGY: 6724000 627.2967 1828.3443 1710.4142 103.8049 -212651.5792 18469.5133 0.0000 0.0000 34378.0241 -155534.1818 298.1441 -189912.2059 -155439.1403 298.6111 -82.8258 -49.2247 561790.7074 -4.8144 -4.8626 LDB: ============= START OF LOAD BALANCING ============== 17490.9 LDB: ============== END OF LOAD BALANCING =============== 17490.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17490.9 LDB: ============= START OF LOAD BALANCING ============== 17491.1 LDB: Largest compute 5842 load 0.022356 is 18.8% of average load 0.119192 LDB: Average compute 0.001341 is 1.1% of average load 0.119192 LDB: TIME 17491.1 LOAD: AVG 0.119192 MAX 0.168627 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 17491.1 LOAD: AVG 0.119192 MAX 0.168627 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: TIME 17491.1 LOAD: AVG 0.119192 MAX 0.168627 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: ============== END OF LOAD BALANCING =============== 17491.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17491.1 PRESSURE: 6725000 -94.9367 6.08779 62.7814 6.08732 -33.8266 105.522 62.7821 105.522 156.054 GPRESSURE: 6725000 4.63092 33.1193 123.359 -26.1113 -49.2234 143.91 85.0288 40.3696 186.592 PRESSAVG: 6725000 -2.01701 20.1219 17.8692 20.1219 24.6517 10.4821 17.8692 10.4821 -17.5764 GPRESSAVG: 6725000 -1.82976 19.6331 17.8365 19.9093 24.6279 10.3054 17.6978 10.9356 -17.6361 TIMING: 6725000 CPU: 17489.4, 0.00258278/step Wall: 17489.4, 0.00258278/step, 2.34961 hours remaining, 210.785156 MB of memory in use. ENERGY: 6725000 569.2006 1754.9245 1714.2667 92.5614 -212508.1529 18185.3985 0.0000 0.0000 34481.3482 -155710.4529 299.0401 -190191.8012 -155619.9226 297.9602 9.0970 47.3332 560509.4857 1.6861 1.7207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6725000 WRITING COORDINATES TO DCD FILE MD.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 -108.724 -60.6635 21.0174 -60.6644 -559.784 33.7335 21.0178 33.7342 -333.723 GPRESSURE: 6726000 -132.834 -2.90584 15.092 -93.9825 -465.444 82.7999 91.2724 16.9946 -287.809 PRESSAVG: 6726000 9.0587 -23.6266 13.1158 -23.6267 -5.38804 7.99858 13.1158 7.99862 -20.2804 GPRESSAVG: 6726000 8.75192 -23.6213 13.4658 -23.6033 -5.23808 8.27764 13.1986 7.47363 -20.0758 TIMING: 6726000 CPU: 17492, 0.00259189/step Wall: 17492, 0.00259189/step, 2.35718 hours remaining, 211.109375 MB of memory in use. ENERGY: 6726000 641.4580 1764.2939 1688.7084 101.5804 -211889.2740 17827.5266 0.0000 0.0000 34133.2812 -155732.4254 296.0215 -189865.7066 -155643.9618 298.0078 -334.0771 -295.3626 562531.6094 -5.5366 -5.5206 PRESSURE: 6727000 -151.421 103.374 -146.497 103.375 103.037 67.264 -146.497 67.2624 -182.894 GPRESSURE: 6727000 -115.894 74.9679 -131.769 167.597 125.428 60.2982 -174.03 8.61627 -147.872 PRESSAVG: 6727000 12.3879 -36.241 -20.1055 -36.241 -0.165662 -12.2517 -20.1055 -12.2517 10.5705 GPRESSAVG: 6727000 12.8271 -36.0792 -20.9144 -36.2967 -0.368915 -12.3389 -20.1299 -11.7098 10.4171 TIMING: 6727000 CPU: 17494.6, 0.00257563/step Wall: 17494.6, 0.00257563/step, 2.34168 hours remaining, 211.109375 MB of memory in use. ENERGY: 6727000 590.6407 1786.6201 1695.0055 101.7627 -211950.6313 18207.3624 0.0000 0.0000 34536.8143 -155032.4256 299.5212 -189569.2399 -154942.4256 298.9204 -77.0927 -46.1128 563006.2012 7.5976 7.6251 PRESSURE: 6728000 47.8564 -109.024 -156.102 -109.023 -106.039 -38.006 -156.102 -38.0056 86.1564 GPRESSURE: 6728000 44.9487 -76.7634 -180.356 -110.969 -34.6906 -36.7763 -109.81 -85.2673 128.128 PRESSAVG: 6728000 -16.4207 -23.3744 21.463 -23.3744 -18.8769 9.57027 21.463 9.57026 54.7517 GPRESSAVG: 6728000 -16.7198 -22.993 22.1889 -23.4961 -18.9265 9.21471 22.0666 9.2339 54.9989 TIMING: 6728000 CPU: 17497.1, 0.00257538/step Wall: 17497.1, 0.00257538/step, 2.34073 hours remaining, 211.109375 MB of memory in use. ENERGY: 6728000 655.4361 1823.6708 1708.4443 109.5367 -211877.5430 18142.9092 0.0000 0.0000 34626.2994 -154811.2464 300.2972 -189437.5458 -154715.3235 300.3513 9.3245 46.1287 560619.6551 6.4847 6.4508 LDB: ============= START OF LOAD BALANCING ============== 17501.2 LDB: ============== END OF LOAD BALANCING =============== 17501.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17501.2 LDB: ============= START OF LOAD BALANCING ============== 17501.4 LDB: Largest compute 5841 load 0.022734 is 19.1% of average load 0.119189 LDB: Average compute 0.001340 is 1.1% of average load 0.119189 LDB: TIME 17501.4 LOAD: AVG 0.119189 MAX 0.172987 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 17501.4 LOAD: AVG 0.119189 MAX 0.172987 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: TIME 17501.4 LOAD: AVG 0.119189 MAX 0.172987 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: ============== END OF LOAD BALANCING =============== 17501.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17501.5 PRESSURE: 6729000 -94.3866 66.1925 61.8291 66.1915 -162.339 133.349 61.8276 133.349 -96.476 GPRESSURE: 6729000 -119.153 72.9283 22.258 50.3841 -86.3618 315.135 80.8234 -24.3691 -46.887 PRESSAVG: 6729000 -28.146 -18.8305 26.8342 -18.8304 17.1293 4.55615 26.8342 4.55619 28.9474 GPRESSAVG: 6729000 -28.0747 -19.1386 26.6217 -18.8623 17.3061 5.01666 26.2938 4.38225 28.5831 TIMING: 6729000 CPU: 17499.7, 0.00259234/step Wall: 17499.7, 0.00259234/step, 2.35542 hours remaining, 213.156250 MB of memory in use. ENERGY: 6729000 603.0236 1814.6767 1728.2986 95.5285 -211698.0826 17918.3455 0.0000 0.0000 34518.4874 -155019.7223 299.3622 -189538.2097 -154937.9436 300.3125 -117.7338 -84.1339 561521.7321 5.9769 5.9382 WRITING COORDINATES TO DCD FILE MD.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: 6730000 -146.202 77.8733 -71.9444 77.8727 -116.996 -79.4404 -71.9446 -79.4417 -97.9208 GPRESSURE: 6730000 -110.074 65.0465 -29.2688 57.5664 -167.286 -108.19 -165.374 -18.9444 8.12131 PRESSAVG: 6730000 4.06624 28.3982 9.52312 28.3982 10.7975 -1.19273 9.52315 -1.19275 -10.7997 GPRESSAVG: 6730000 4.2839 28.4893 9.63818 28.623 10.6685 -1.5558 9.51841 -0.915475 -10.4976 TIMING: 6730000 CPU: 17502.4, 0.00263839/step Wall: 17502.4, 0.00263839/step, 2.39654 hours remaining, 213.226562 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: 6730000 604.7634 1772.2885 1724.7870 111.6347 -211999.2554 18026.9995 0.0000 0.0000 34577.7640 -155181.0183 299.8763 -189758.7823 -155090.5499 300.0014 -120.3730 -89.7461 563854.9173 1.3547 1.4849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6730000 PRESSURE: 6731000 -342.463 7.0091 32.0822 7.00972 -180.059 -43.3192 32.0826 -43.3206 -190.705 GPRESSURE: 6731000 -292.719 14.6832 87.2215 -15.5389 -200.237 -89.9471 -4.35174 27.4027 -132.589 PRESSAVG: 6731000 4.54323 -5.53508 -0.534239 -5.53512 0.761753 45.418 -0.534273 45.418 -8.20542 GPRESSAVG: 6731000 4.44961 -5.05288 0.133104 -5.78213 0.825583 45.4611 -0.779533 45.3659 -8.01955 TIMING: 6731000 CPU: 17504.9, 0.00256593/step Wall: 17504.9, 0.00256593/step, 2.33001 hours remaining, 213.226562 MB of memory in use. ENERGY: 6731000 646.6395 1833.8546 1728.0611 99.1139 -211795.3078 17994.3900 0.0000 0.0000 34453.7483 -155039.5003 298.8008 -189493.2486 -154940.8649 299.4307 -237.7423 -208.5150 564273.9925 -0.9668 -0.9148 PRESSURE: 6732000 59.7312 24.7656 65.9444 24.7653 83.2889 18.1012 65.9441 18.1013 86.838 GPRESSURE: 6732000 124.834 7.33093 24.5888 9.9074 25.5103 -5.68698 72.14 54.6848 168.751 PRESSAVG: 6732000 3.13413 -15.5638 15.4776 -15.5638 3.70544 4.44479 15.4776 4.44476 -11.7134 GPRESSAVG: 6732000 3.1633 -16.1277 15.1316 -15.0019 3.70525 4.03035 15.8881 4.94448 -11.6251 TIMING: 6732000 CPU: 17507.5, 0.00257219/step Wall: 17507.5, 0.00257218/step, 2.33497 hours remaining, 213.226562 MB of memory in use. ENERGY: 6732000 606.6535 1829.4599 1720.7454 104.1241 -212559.5379 18487.5751 0.0000 0.0000 34631.2632 -155179.7167 300.3403 -189810.9799 -155090.6446 300.1214 76.6194 106.3650 561172.8409 -1.6246 -1.5855 LDB: ============= START OF LOAD BALANCING ============== 17511.5 LDB: ============== END OF LOAD BALANCING =============== 17511.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17511.6 LDB: ============= START OF LOAD BALANCING ============== 17511.8 LDB: Largest compute 5842 load 0.023893 is 20.1% of average load 0.119123 LDB: Average compute 0.001342 is 1.1% of average load 0.119123 LDB: TIME 17511.8 LOAD: AVG 0.119123 MAX 0.169117 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.848 MB LDB: TIME 17511.8 LOAD: AVG 0.119123 MAX 0.169117 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 17511.8 LOAD: AVG 0.119123 MAX 0.169117 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17511.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17511.8 PRESSURE: 6733000 146.383 300.844 -44.9386 300.846 -68.1272 -104.132 -44.938 -104.132 18.2676 GPRESSURE: 6733000 161.872 327.292 -76.3976 289.711 -48.0865 -145.353 -54.1994 -57.2545 79.6732 PRESSAVG: 6733000 -0.584564 -29.7383 -7.64163 -29.7383 2.34001 21.7767 -7.64159 21.7766 -9.83521 GPRESSAVG: 6733000 -0.665688 -29.3104 -7.62044 -29.9597 2.66759 21.9005 -7.47855 21.853 -9.98242 TIMING: 6733000 CPU: 17510.1, 0.00259507/step Wall: 17510.1, 0.00259507/step, 2.35502 hours remaining, 211.359375 MB of memory in use. ENERGY: 6733000 561.6326 1793.4486 1726.5619 104.8763 -211934.0346 18217.8219 0.0000 0.0000 34374.9218 -155154.7716 298.1171 -189529.6934 -155053.0085 299.8438 32.1744 64.4861 562328.0383 -2.6933 -2.6602 PRESSURE: 6734000 188.455 -91.215 23.9424 -91.2133 -22.9651 82.9871 23.9425 82.9847 -11.2978 GPRESSURE: 6734000 170.476 -241.175 -28.6044 6.4167 31.7558 74.7602 -11.6048 109.491 50.2243 PRESSAVG: 6734000 35.3985 15.6295 -17.9137 15.6295 4.32339 -9.58009 -17.9137 -9.58011 -32.2911 GPRESSAVG: 6734000 35.2695 15.4006 -17.9712 15.9753 4.08572 -9.52375 -18.2279 -9.77884 -32.1025 TIMING: 6734000 CPU: 17512.7, 0.00256901/step Wall: 17512.7, 0.00256901/step, 2.33066 hours remaining, 211.500000 MB of memory in use. ENERGY: 6734000 590.1617 1817.4204 1732.6692 104.9395 -212150.2655 18275.5092 0.0000 0.0000 34526.0130 -155103.5526 299.4275 -189629.5656 -155006.4171 299.6916 51.3972 84.1520 562388.3198 2.4769 2.4176 PRESSURE: 6735000 -183.128 -24.1897 -0.577882 -24.19 24.2729 7.41047 -0.578285 7.40973 -152.195 GPRESSURE: 6735000 -120.442 -95.3286 21.0102 29.5603 -1.14898 23.425 -2.84712 22.0606 -97.6399 PRESSAVG: 6735000 47.2166 -12.1566 31.9325 -12.1566 -14.1093 -9.04539 31.9325 -9.04538 -24.4604 GPRESSAVG: 6735000 46.929 -12.4802 31.9563 -12.266 -14.1125 -9.15237 32.4126 -8.78049 -24.4635 TIMING: 6735000 CPU: 17515.2, 0.00256924/step Wall: 17515.2, 0.00256924/step, 2.33016 hours remaining, 211.500000 MB of memory in use. ENERGY: 6735000 599.5331 1793.7014 1766.0699 100.4839 -211938.6414 18006.4429 0.0000 0.0000 34345.0175 -155327.3928 297.8578 -189672.4103 -155243.5220 299.3729 -103.6833 -73.0771 561356.5241 2.8823 2.7843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6735000 WRITING COORDINATES TO DCD FILE MD.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 57.5059 81.2301 122.357 81.2294 -11.4835 38.2955 122.358 38.2969 100.279 GPRESSURE: 6736000 135.735 70.4826 138.053 52.5801 -10.9606 80.8197 178.471 -8.10301 125.746 PRESSAVG: 6736000 5.21607 1.27776 10.0114 1.27776 -5.23546 7.26004 10.0114 7.26003 1.31405 GPRESSAVG: 6736000 5.42806 1.43999 9.79319 0.719335 -5.16833 7.09552 10.4195 6.65354 1.08066 TIMING: 6736000 CPU: 17519.2, 0.00399664/step Wall: 17519.2, 0.00399664/step, 3.62362 hours remaining, 211.500000 MB of memory in use. ENERGY: 6736000 607.9445 1769.9319 1712.7537 88.4981 -212596.0290 18381.4576 0.0000 0.0000 34428.0533 -155607.3899 298.5779 -190035.4432 -155509.9085 298.6405 48.7671 83.5066 560535.8974 0.4316 0.4468 LDB: ============= START OF LOAD BALANCING ============== 17523.3 LDB: ============== END OF LOAD BALANCING =============== 17523.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17523.3 LDB: ============= START OF LOAD BALANCING ============== 17523.5 LDB: Largest compute 5841 load 0.023793 is 20.0% of average load 0.119189 LDB: Average compute 0.001346 is 1.1% of average load 0.119189 LDB: TIME 17523.5 LOAD: AVG 0.119189 MAX 0.1669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 17523.5 LOAD: AVG 0.119189 MAX 0.1669 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 17523.5 LOAD: AVG 0.119189 MAX 0.1669 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17523.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17523.5 PRESSURE: 6737000 111.218 -118.948 168.821 -118.946 101.204 77.5431 168.822 77.5439 -62.8166 GPRESSURE: 6737000 144.024 -58.4965 139.809 -157.474 116.142 101.447 145.538 112.15 -9.36165 PRESSAVG: 6737000 -21.7124 -16.2403 -5.62513 -16.2403 14.3655 -2.85209 -5.62513 -2.85214 24.2629 GPRESSAVG: 6737000 -21.5216 -16.0831 -5.27748 -15.9081 14.3051 -2.73842 -6.43892 -2.83848 24.1167 TIMING: 6737000 CPU: 17521.8, 0.00258146/step Wall: 17521.8, 0.00258146/step, 2.33981 hours remaining, 212.835938 MB of memory in use. ENERGY: 6737000 587.3218 1776.3727 1735.5146 91.0527 -212400.4016 18405.9712 0.0000 0.0000 34499.0614 -155305.1073 299.1938 -189804.1687 -155214.6037 298.5096 49.8683 83.6015 561416.6552 5.6387 5.6334 PRESSURE: 6738000 -11.0703 -11.7763 25.2522 -11.7764 -2.43523 145.254 25.2529 145.254 -5.16554 GPRESSURE: 6738000 37.8469 24.9584 35.1366 -25.1328 -15.8398 131.641 22.8129 121.011 52.2902 PRESSAVG: 6738000 -7.5567 2.55244 26.7377 2.55245 24.7656 -18.982 26.7377 -18.982 -25.7783 GPRESSAVG: 6738000 -7.54944 2.68395 26.245 2.64333 24.4866 -19.4073 27.1906 -18.5587 -25.4721 TIMING: 6738000 CPU: 17524.4, 0.00257705/step Wall: 17524.4, 0.00257705/step, 2.33509 hours remaining, 212.835938 MB of memory in use. ENERGY: 6738000 597.4883 1783.6908 1737.7259 106.4362 -212617.2301 18445.8447 0.0000 0.0000 34398.4375 -155547.6067 298.3211 -189946.0442 -155456.1525 298.4574 -6.2237 24.7658 561839.1532 -2.8565 -2.8450 PRESSURE: 6739000 -1.93528 5.67737 -131.517 5.67806 -67.1811 -155.059 -131.517 -155.06 61.3094 GPRESSURE: 6739000 -8.62292 22.0823 -124.174 40.9239 33.8651 -114.151 -23.2681 -93.6763 61.6896 PRESSAVG: 6739000 -30.6228 23.3676 -21.9499 23.3676 6.78398 1.74485 -21.9499 1.74483 15.5575 GPRESSAVG: 6739000 -30.8204 22.9314 -21.7445 23.297 7.06858 2.05673 -22.1402 1.60114 15.4364 TIMING: 6739000 CPU: 17527, 0.00257449/step Wall: 17527, 0.00257449/step, 2.33206 hours remaining, 212.835938 MB of memory in use. ENERGY: 6739000 576.2196 1788.9345 1744.3952 101.9053 -212508.6573 18201.1725 0.0000 0.0000 34468.4779 -155627.5523 298.9285 -190096.0302 -155532.9773 298.2661 -2.6023 28.9773 560573.8921 -2.7604 -2.7718 PRESSURE: 6740000 339.898 12.4152 81.4047 12.416 -131.17 70.3585 81.4044 70.3572 174.489 GPRESSURE: 6740000 368.743 -24.5429 104.854 58.8582 -91.7716 61.0462 39.7275 147.417 201.389 PRESSAVG: 6740000 10.0515 39.6146 -10.342 39.6146 7.68866 5.82311 -10.342 5.8231 -20.8203 GPRESSAVG: 6740000 10.2234 39.8807 -10.7572 39.6677 7.57772 5.82063 -10.5578 5.98031 -20.7369 TIMING: 6740000 CPU: 17529.5, 0.00257293/step Wall: 17529.5, 0.00257293/step, 2.32993 hours remaining, 212.835938 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: 6740000 583.2298 1834.9029 1706.9609 90.8273 -212493.9750 18357.2397 0.0000 0.0000 34439.2756 -155481.5388 298.6753 -189920.8144 -155389.7385 298.2357 127.7388 159.4537 561159.1799 -1.0267 -0.9786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6740000 WRITING COORDINATES TO DCD FILE MD.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 ============== 17533.6 LDB: ============== END OF LOAD BALANCING =============== 17533.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17533.6 LDB: ============= START OF LOAD BALANCING ============== 17533.9 LDB: Largest compute 5841 load 0.022699 is 19.0% of average load 0.119156 LDB: Average compute 0.001343 is 1.1% of average load 0.119156 LDB: TIME 17533.9 LOAD: AVG 0.119156 MAX 0.169012 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.992 MB LDB: TIME 17533.9 LOAD: AVG 0.119156 MAX 0.169012 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.992 MB LDB: TIME 17533.9 LOAD: AVG 0.119156 MAX 0.169012 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17533.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17533.9 PRESSURE: 6741000 -141.794 -134.145 -94.7483 -134.145 106.364 -21.3265 -94.7485 -21.3255 454.238 GPRESSURE: 6741000 -53.5795 -208.916 -98.5931 -70.5801 117.99 37.3746 -17.5102 -71.727 455.028 PRESSAVG: 6741000 23.0036 -2.68112 24.5891 -2.68114 -55.2488 -10.2082 24.5891 -10.2082 63.1326 GPRESSAVG: 6741000 23.0964 -2.3494 25.0506 -3.59362 -55.3253 -10.0832 24.0983 -10.3255 63.2353 TIMING: 6741000 CPU: 17532.2, 0.00260661/step Wall: 17532.2, 0.00260661/step, 2.35971 hours remaining, 210.636719 MB of memory in use. ENERGY: 6741000 573.4210 1794.0982 1723.5692 94.3424 -212315.4891 18375.8367 0.0000 0.0000 34470.3263 -155283.8954 298.9445 -189754.2217 -155190.6610 299.1865 139.6025 173.1464 561310.4030 10.2958 10.3355 PRESSURE: 6742000 160.84 92.2114 84.6972 92.2119 121.38 -131.63 84.6963 -131.63 61.8816 GPRESSURE: 6742000 150.996 79.828 96.1791 208.153 160.407 -179.789 98.621 -100.747 124.183 PRESSAVG: 6742000 -31.2768 41.4117 38.2897 41.4117 -23.665 -16.0841 38.2896 -16.0841 43.2064 GPRESSAVG: 6742000 -31.235 41.1141 38.3454 41.8257 -23.455 -16.3585 38.4672 -16.063 43.0294 TIMING: 6742000 CPU: 17534.7, 0.00256052/step Wall: 17534.7, 0.00256052/step, 2.31728 hours remaining, 210.636719 MB of memory in use. ENERGY: 6742000 594.6954 1799.8904 1731.2018 100.6315 -212531.7247 18539.2425 0.0000 0.0000 34210.8430 -155555.2200 296.6942 -189766.0631 -155457.2596 298.8614 114.7003 145.1954 561720.2256 -3.9118 -3.8869 PRESSURE: 6743000 -176.637 -67.1678 -117.441 -67.1688 207.004 135.331 -117.441 135.332 -214.536 GPRESSURE: 6743000 -208.067 6.04518 34.1288 -55.2514 249.835 190.007 -158.847 73.2998 -146.553 PRESSAVG: 6743000 -24.8787 31.5424 12.8954 31.5424 4.50839 3.09314 12.8955 3.09316 7.12702 GPRESSAVG: 6743000 -24.8314 31.6026 12.9796 31.7469 4.56522 3.13886 13.1364 3.44937 7.1451 TIMING: 6743000 CPU: 17537.3, 0.0025709/step Wall: 17537.3, 0.0025709/step, 2.32595 hours remaining, 210.636719 MB of memory in use. ENERGY: 6743000 609.7390 1720.0485 1757.6159 101.1575 -212322.1436 18199.8202 0.0000 0.0000 34513.5729 -155420.1897 299.3196 -189933.7626 -155326.1193 299.3395 -61.3898 -34.9284 562031.8970 -4.4144 -4.3737 PRESSURE: 6744000 40.481 131.733 74.2083 131.733 223.522 145.947 74.2073 145.947 -84.8674 GPRESSURE: 6744000 94.0638 92.5881 164.923 104.296 256.151 116.303 92.2315 174.716 -74.4936 PRESSAVG: 6744000 -36.9452 -20.3328 15.2227 -20.3328 43.8629 5.72069 15.2227 5.72073 14.435 GPRESSAVG: 6744000 -36.7774 -20.4786 14.7678 -20.1483 43.8168 5.90219 15.3643 5.44931 14.562 TIMING: 6744000 CPU: 17539.9, 0.00257925/step Wall: 17539.9, 0.00257925/step, 2.33279 hours remaining, 210.636719 MB of memory in use. ENERGY: 6744000 570.4373 1768.8146 1720.8685 106.2491 -212282.0082 18266.2885 0.0000 0.0000 34488.2560 -155361.0943 299.1000 -189849.3502 -155267.0667 299.1186 59.7118 91.9072 561508.0919 7.1176 7.2005 LDB: ============= START OF LOAD BALANCING ============== 17543.9 LDB: ============== END OF LOAD BALANCING =============== 17543.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17543.9 LDB: ============= START OF LOAD BALANCING ============== 17544.2 LDB: Largest compute 5841 load 0.022803 is 19.1% of average load 0.119192 LDB: Average compute 0.001339 is 1.1% of average load 0.119192 LDB: TIME 17544.2 LOAD: AVG 0.119192 MAX 0.169511 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.051 MB LDB: TIME 17544.2 LOAD: AVG 0.119192 MAX 0.169511 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: TIME 17544.2 LOAD: AVG 0.119192 MAX 0.169511 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: ============== END OF LOAD BALANCING =============== 17544.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17544.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6745000 WRITING COORDINATES TO RESTART FILE AT STEP 6745000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6745000 189.65 -4.1976 86.5124 -4.19672 -66.8979 -27.1762 86.512 -27.1761 213.533 GPRESSURE: 6745000 252 54.7964 77.0516 -79.1991 -49.7649 4.85964 99.8574 43.3194 230.468 PRESSAVG: 6745000 -3.43564 11.2496 -24.3413 11.2496 31.8654 27.3106 -24.3413 27.3107 -33.3572 GPRESSAVG: 6745000 -3.87291 11.9624 -23.9642 10.627 31.6772 27.4601 -24.7261 27.1298 -33.02 TIMING: 6745000 CPU: 17542.5, 0.00264896/step Wall: 17542.5, 0.00264896/step, 2.3951 hours remaining, 211.222656 MB of memory in use. ENERGY: 6745000 614.8279 1740.5552 1744.3629 93.6501 -212633.7197 18601.7449 0.0000 0.0000 34453.6697 -155384.9091 298.8001 -189838.5788 -155295.8104 299.2279 112.0949 144.2342 562602.9940 -1.6425 -1.7386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6745000 WRITING VELOCITIES TO RESTART FILE AT STEP 6745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6746000 -465.655 106.591 -51.2942 106.591 -207.963 19.9994 -51.2943 19.9988 -107.239 GPRESSURE: 6746000 -456.308 49.3379 5.24702 55.0515 -128.882 37.8074 -72.2518 63.4862 -98.1115 PRESSAVG: 6746000 -34.3023 -12.8519 -14.7606 -12.8518 19.427 9.98613 -14.7606 9.98614 12.3867 GPRESSAVG: 6746000 -34.3319 -13.6906 -14.9059 -12.7727 19.4055 10.0344 -14.4985 10.3654 12.2203 TIMING: 6746000 CPU: 17545.1, 0.00257978/step Wall: 17545.1, 0.00257978/step, 2.33183 hours remaining, 211.222656 MB of memory in use. ENERGY: 6746000 612.8847 1700.5549 1748.3423 96.5866 -212231.0539 17962.0394 0.0000 0.0000 34498.3334 -155612.3126 299.1874 -190110.6460 -155512.1694 298.9412 -260.2859 -227.7673 561916.5089 -0.8295 -0.9020 PRESSURE: 6747000 77.5787 77.6978 -67.5293 77.6976 96.2661 41.059 -67.529 41.057 35.5161 GPRESSURE: 6747000 79.533 7.75828 -118.429 79.9117 151.023 34.4582 -63.1769 67.8535 79.7438 PRESSAVG: 6747000 37.1671 -14.7266 -1.43836 -14.7266 -23.4896 11.9065 -1.43838 11.9065 -26.2117 GPRESSAVG: 6747000 37.3151 -14.6287 -1.76462 -14.648 -23.7803 11.6342 -0.871509 11.7507 -26.14 TIMING: 6747000 CPU: 17547.7, 0.00257515/step Wall: 17547.7, 0.00257515/step, 2.32693 hours remaining, 211.222656 MB of memory in use. ENERGY: 6747000 569.7510 1773.2763 1751.0774 112.1072 -212784.5576 18392.4473 0.0000 0.0000 34429.7890 -155756.1093 298.5930 -190185.8983 -155667.3046 298.1643 69.7870 103.4333 561867.2169 -4.1781 -4.2018 PRESSURE: 6748000 77.1639 27.251 5.70836 27.2511 75.7931 46.8213 5.70781 46.821 151.781 GPRESSURE: 6748000 142.55 39.8788 45.8482 83.8474 99.2593 60.0748 -10.0279 134.479 142.61 PRESSAVG: 6748000 9.76195 -6.76449 -7.00499 -6.76451 -1.42941 -58.2875 -7.00501 -58.2875 11.2885 GPRESSAVG: 6748000 9.56646 -6.51753 -6.84282 -6.7597 -1.23489 -58.4719 -7.49038 -58.1495 11.1067 TIMING: 6748000 CPU: 17550.2, 0.00257061/step Wall: 17550.2, 0.00257061/step, 2.32212 hours remaining, 211.222656 MB of memory in use. ENERGY: 6748000 606.2299 1801.0321 1717.1482 101.9433 -212431.9013 18351.1143 0.0000 0.0000 34455.1193 -155399.3143 298.8127 -189854.4336 -155304.3398 298.5900 101.5794 128.1397 558758.6211 6.5404 6.4794 LDB: ============= START OF LOAD BALANCING ============== 17554.3 LDB: ============== END OF LOAD BALANCING =============== 17554.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17554.3 LDB: ============= START OF LOAD BALANCING ============== 17554.5 LDB: Largest compute 5841 load 0.023188 is 19.4% of average load 0.119240 LDB: Average compute 0.001340 is 1.1% of average load 0.119240 LDB: TIME 17554.5 LOAD: AVG 0.11924 MAX 0.170113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.668 MB LDB: TIME 17554.5 LOAD: AVG 0.11924 MAX 0.170113 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.871 MB LDB: TIME 17554.5 LOAD: AVG 0.11924 MAX 0.170113 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17554.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17554.5 PRESSURE: 6749000 87.3172 36.0158 -45.5628 36.0152 164.793 74.0838 -45.5626 74.0832 -61.2332 GPRESSURE: 6749000 83.3841 -7.6923 -30.863 46.6106 210.419 142.055 -77.0895 74.1298 -18.9048 PRESSAVG: 6749000 -23.1918 -9.49337 -21.9894 -9.49336 28.4599 -2.99673 -21.9894 -2.99676 0.492119 GPRESSAVG: 6749000 -23.2691 -9.67882 -21.6268 -9.0664 28.4144 -2.68541 -22.3847 -2.98098 0.799974 TIMING: 6749000 CPU: 17552.8, 0.00257958/step Wall: 17552.8, 0.00257958/step, 2.3295 hours remaining, 212.386719 MB of memory in use. ENERGY: 6749000 594.1134 1799.4287 1755.2804 97.7202 -212405.1830 18101.5696 0.0000 0.0000 34487.3117 -155569.7590 299.0919 -190057.0708 -155479.3088 298.9058 63.6256 91.6327 560557.9989 1.9201 1.9818 PRESSURE: 6750000 15.8322 211.531 -125.532 211.531 -104.734 -1.8966 -125.533 -1.89568 287.793 GPRESSURE: 6750000 49.8286 222.124 -81.466 123.032 -72.7182 73.8973 -159.609 -40.6177 316.548 PRESSAVG: 6750000 -26.6895 -8.25485 -4.55217 -8.25482 24.631 -7.73186 -4.5522 -7.73186 16.8417 GPRESSAVG: 6750000 -26.5266 -8.17741 -4.36336 -8.27591 24.3116 -7.85256 -4.59995 -7.99917 16.7949 TIMING: 6750000 CPU: 17555.4, 0.00257384/step Wall: 17555.4, 0.00257384/step, 2.32361 hours remaining, 212.386719 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: 6750000 569.0055 1715.3282 1742.3830 104.3552 -212886.5492 18533.4753 0.0000 0.0000 34478.0916 -155743.9105 299.0119 -190222.0021 -155649.8363 297.7101 66.2973 97.8862 560120.9748 4.9277 4.8600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6750000 WRITING COORDINATES TO DCD FILE MD.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 -58.3535 -40.9611 96.693 -40.9602 -29.8033 -102.822 96.6924 -102.823 -168.246 GPRESSURE: 6751000 -1.24989 70.8641 56.5746 -30.3555 -0.140018 -57.8533 122.322 -179.177 -156.451 PRESSAVG: 6751000 -5.8256 5.34488 -10.8428 5.34487 11.8441 6.13312 -10.8428 6.1331 -13.5494 GPRESSAVG: 6751000 -6.17147 5.21031 -11.4723 5.3266 12.3539 6.34585 -10.9873 6.37152 -13.6606 TIMING: 6751000 CPU: 17558, 0.00258252/step Wall: 17558, 0.00258252/step, 2.33073 hours remaining, 212.386719 MB of memory in use. ENERGY: 6751000 601.0973 1715.3544 1736.5964 122.0573 -212137.0027 18180.9828 0.0000 0.0000 34351.4009 -155429.5135 297.9132 -189780.9145 -155323.5367 298.0161 -85.4674 -52.6138 560367.7788 -2.5103 -2.4927 PRESSURE: 6752000 -23.2859 -123.38 169.64 -123.379 -271.693 36.4499 169.639 36.448 -112.102 GPRESSURE: 6752000 31.935 -131.344 139.656 -62.6108 -229.676 107.441 154.11 5.31232 -100.462 PRESSAVG: 6752000 -11.8796 1.52718 16.1445 1.52722 11.8875 -21.2565 16.1445 -21.2565 10.486 GPRESSAVG: 6752000 -11.6389 1.70215 16.3573 1.69189 11.646 -21.2914 16.085 -21.9078 10.3229 TIMING: 6752000 CPU: 17560.5, 0.00256135/step Wall: 17560.5, 0.00256135/step, 2.3109 hours remaining, 212.386719 MB of memory in use. ENERGY: 6752000 613.2971 1744.9846 1727.1227 102.7914 -212110.7077 18017.2953 0.0000 0.0000 34422.1650 -155483.0516 298.5269 -189905.2166 -155383.6125 298.7354 -135.6935 -99.4010 562078.3168 3.4980 3.4434 LDB: ============= START OF LOAD BALANCING ============== 17564.6 LDB: ============== END OF LOAD BALANCING =============== 17564.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17564.6 LDB: ============= START OF LOAD BALANCING ============== 17564.8 LDB: Largest compute 5842 load 0.024170 is 20.3% of average load 0.119174 LDB: Average compute 0.001344 is 1.1% of average load 0.119174 LDB: TIME 17564.8 LOAD: AVG 0.119174 MAX 0.168435 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 17564.8 LOAD: AVG 0.119174 MAX 0.168435 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.012 MB LDB: TIME 17564.8 LOAD: AVG 0.119174 MAX 0.168435 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.012 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17564.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17564.8 PRESSURE: 6753000 15.2425 -60.9314 -44.2091 -60.9312 139.792 -52.7853 -44.2088 -52.7849 -212.435 GPRESSURE: 6753000 48.9243 24.8716 -42.0556 -18.137 153.544 -112.747 -42.7065 -18.807 -156.828 PRESSAVG: 6753000 -29.3433 -5.90423 26.7394 -5.90425 26.8668 -6.5911 26.7394 -6.59113 11.1058 GPRESSAVG: 6753000 -29.4573 -5.88073 26.7321 -5.83433 27.1839 -6.20791 26.2022 -6.58592 11.1098 TIMING: 6753000 CPU: 17563.1, 0.00258249/step Wall: 17563.1, 0.00258249/step, 2.32926 hours remaining, 211.425781 MB of memory in use. ENERGY: 6753000 585.8526 1823.3830 1748.2974 108.8367 -212225.1084 18315.3813 0.0000 0.0000 34461.8138 -155181.5436 298.8707 -189643.3573 -155088.7123 299.2357 -19.1334 15.2135 563611.3058 2.8764 2.9455 PRESSURE: 6754000 -68.9817 126.306 -25.4648 126.306 -297.785 219.67 -25.4655 219.67 -123.554 GPRESSURE: 6754000 -85.9637 88.8292 -71.4828 155.697 -221.983 213.691 -11.0616 243.643 -77.5557 PRESSAVG: 6754000 24.7087 -7.60948 -15.565 -7.60946 5.52405 -20.9483 -15.5651 -20.9483 -16.5927 GPRESSAVG: 6754000 24.6732 -7.38224 -15.6688 -7.72455 5.35323 -20.5318 -15.0206 -21.3556 -16.4006 TIMING: 6754000 CPU: 17565.7, 0.00256724/step Wall: 17565.7, 0.00256724/step, 2.31479 hours remaining, 211.425781 MB of memory in use. ENERGY: 6754000 615.3184 1824.8119 1729.4264 99.7937 -212144.6479 18014.1841 0.0000 0.0000 34734.6728 -155126.4406 301.2371 -189861.1133 -155029.9818 299.5357 -163.4400 -128.5007 563903.9281 4.5467 4.5419 PRESSURE: 6755000 98.8419 -97.7562 -24.9191 -97.7564 -185.476 -43.2793 -24.9197 -43.2791 72.3011 GPRESSURE: 6755000 101.183 -132.367 -22.6741 -73.6504 -167.049 -24.404 -109.74 -33.7322 152.443 PRESSAVG: 6755000 8.64116 29.8883 11.8621 29.8883 -5.96351 6.61902 11.8621 6.61903 -0.47049 GPRESSAVG: 6755000 8.79047 29.3473 11.7923 29.7595 -6.31559 5.83577 11.9733 6.96903 -0.34859 TIMING: 6755000 CPU: 17568.2, 0.00256098/step Wall: 17568.2, 0.00256098/step, 2.30844 hours remaining, 211.425781 MB of memory in use. ENERGY: 6755000 599.2438 1778.0197 1744.2814 118.1321 -212087.5409 18226.4133 0.0000 0.0000 34322.7658 -155298.6848 297.6648 -189621.4507 -155203.0454 299.4481 -4.7778 28.8593 561808.8089 0.7357 0.7088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6755000 WRITING COORDINATES TO DCD FILE MD.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 -107.062 -2.019 -49.407 -2.01904 81.3614 15.793 -49.4062 15.7933 32.7376 GPRESSURE: 6756000 -109.148 40.7596 -75.3776 -22.3885 122.962 56.2678 -58.1758 -89.602 80.9163 PRESSAVG: 6756000 25.605 26.3026 -16.9743 26.3026 -2.64105 5.3227 -16.9742 5.32274 -24.0099 GPRESSAVG: 6756000 25.9379 26.4685 -16.6902 25.8419 -2.5292 5.04598 -17.2078 4.96898 -24.3727 TIMING: 6756000 CPU: 17570.8, 0.00258172/step Wall: 17570.8, 0.00258172/step, 2.32642 hours remaining, 211.425781 MB of memory in use. ENERGY: 6756000 616.4824 1796.1947 1737.4187 94.0112 -212338.2772 18275.1374 0.0000 0.0000 34535.9496 -155283.0832 299.5137 -189819.0328 -155190.1373 298.9111 2.3455 31.5767 561599.9307 -0.3487 -0.3213 LDB: ============= START OF LOAD BALANCING ============== 17574.9 LDB: ============== END OF LOAD BALANCING =============== 17574.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17574.9 LDB: ============= START OF LOAD BALANCING ============== 17575.1 LDB: Largest compute 5841 load 0.023226 is 19.5% of average load 0.119214 LDB: Average compute 0.001342 is 1.1% of average load 0.119214 LDB: TIME 17575.1 LOAD: AVG 0.119214 MAX 0.165028 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.195 MB LDB: TIME 17575.1 LOAD: AVG 0.119214 MAX 0.165028 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 17575.1 LOAD: AVG 0.119214 MAX 0.165028 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: ============== END OF LOAD BALANCING =============== 17575.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17575.1 PRESSURE: 6757000 41.9125 -9.06004 -63.174 -9.05976 183.001 0.16402 -63.1741 0.164177 -138.271 GPRESSURE: 6757000 74.8473 24.3513 9.25973 -14.8219 218.952 -6.81815 -76.8309 7.14901 -106.659 PRESSAVG: 6757000 -11.8812 -34.7089 -6.03434 -34.7089 65.9156 30.2055 -6.03431 30.2055 -46.4478 GPRESSAVG: 6757000 -12.4013 -34.9957 -5.92236 -34.2365 66.0805 30.4763 -6.05325 30.1782 -46.2055 TIMING: 6757000 CPU: 17573.4, 0.0025753/step Wall: 17573.4, 0.0025753/step, 2.31992 hours remaining, 211.355469 MB of memory in use. ENERGY: 6757000 620.0292 1787.8003 1726.2449 94.0909 -212405.1364 18315.7308 0.0000 0.0000 34308.2111 -155553.0291 297.5386 -189861.2402 -155451.7827 299.0342 28.8808 62.3802 560280.5836 2.5289 2.4913 PRESSURE: 6758000 67.6002 -129.103 -156.27 -129.102 -250.283 90.8887 -156.27 90.8883 -210.681 GPRESSURE: 6758000 108.831 -111.769 -93.1614 -96.7514 -229.36 76.7191 -150.198 105.784 -167.051 PRESSAVG: 6758000 -3.08651 -8.1711 15.4414 -8.1711 -2.67191 10.8835 15.4414 10.8835 11.3183 GPRESSAVG: 6758000 -3.04652 -7.41143 15.2302 -8.68828 -2.58402 10.6515 14.9437 11.0167 11.2889 TIMING: 6758000 CPU: 17576, 0.00256235/step Wall: 17576, 0.00256235/step, 2.30754 hours remaining, 211.558594 MB of memory in use. ENERGY: 6758000 634.5855 1781.3405 1721.8076 105.0566 -212302.2664 17960.6820 0.0000 0.0000 34720.3205 -155378.4738 301.1126 -190098.7942 -155288.1148 298.9378 -131.1213 -95.8599 561333.0639 1.8533 1.8861 PRESSURE: 6759000 236.279 133.454 1.54246 133.453 -55.3552 -198.605 1.54116 -198.605 -125.737 GPRESSURE: 6759000 244.476 108.804 49.2094 101.91 -67.595 -284.256 -84.7775 -159.224 -25.2612 PRESSAVG: 6759000 46.232 6.03923 2.66974 6.03923 -42.584 -20.4389 2.66973 -20.4389 7.73117 GPRESSAVG: 6759000 46.0427 5.75789 2.3214 5.908 -42.5385 -20.6294 2.96496 -20.5498 7.79685 TIMING: 6759000 CPU: 17578.5, 0.00256826/step Wall: 17578.5, 0.00256826/step, 2.31214 hours remaining, 211.558594 MB of memory in use. ENERGY: 6759000 622.4784 1782.7223 1749.4831 109.9955 -212386.5110 18179.5278 0.0000 0.0000 34360.6278 -155581.6761 297.9932 -189942.3039 -155486.7298 298.6566 18.3958 50.5399 560415.5524 3.7930 3.7670 PRESSURE: 6760000 -5.40918 142.516 -56.9107 142.515 1.51453 16.6149 -56.9102 16.6148 168.269 GPRESSURE: 6760000 73.45 118.057 56.6685 164.913 11.1631 19.1732 -105.502 119.636 182.696 PRESSAVG: 6760000 14.2733 20.2808 5.66937 20.2808 -39.4999 -26.8965 5.66936 -26.8965 30.4694 GPRESSAVG: 6760000 14.5266 20.2419 6.00085 20.5043 -39.6987 -27.114 6.04154 -26.8496 30.3765 TIMING: 6760000 CPU: 17581.1, 0.00257029/step Wall: 17581.1, 0.00257029/step, 2.31326 hours remaining, 211.558594 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: 6760000 622.1694 1762.9640 1700.8372 102.4168 -211987.2540 18179.1589 0.0000 0.0000 34352.5746 -155267.1330 297.9233 -189619.7076 -155166.8939 299.1448 54.7914 89.1029 560243.4443 1.7476 1.7348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6760000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6760000 WRITING COORDINATES TO RESTART FILE AT STEP 6760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17585.2 LDB: ============== END OF LOAD BALANCING =============== 17585.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17585.2 LDB: ============= START OF LOAD BALANCING ============== 17585.5 LDB: Largest compute 5841 load 0.023426 is 19.7% of average load 0.119212 LDB: Average compute 0.001340 is 1.1% of average load 0.119212 LDB: TIME 17585.5 LOAD: AVG 0.119212 MAX 0.169307 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.105 MB LDB: TIME 17585.5 LOAD: AVG 0.119212 MAX 0.169307 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.129 MB LDB: TIME 17585.5 LOAD: AVG 0.119212 MAX 0.169307 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.129 MB LDB: ============== END OF LOAD BALANCING =============== 17585.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17585.5 PRESSURE: 6761000 -45.8697 122.568 183.56 122.569 -5.12757 45.5815 183.56 45.5827 -10.1478 GPRESSURE: 6761000 -8.04837 83.0522 108.553 193.438 39.8069 145.336 249.642 37.3384 11.2331 PRESSAVG: 6761000 -3.88441 -14.5086 2.8962 -14.5086 -28.8257 17.5711 2.89621 17.5712 42.5007 GPRESSAVG: 6761000 -3.94199 -14.1299 2.67216 -14.53 -28.4593 17.9484 2.5377 17.3627 42.2324 TIMING: 6761000 CPU: 17583.8, 0.00267564/step Wall: 17583.8, 0.00267564/step, 2.40733 hours remaining, 210.785156 MB of memory in use. ENERGY: 6761000 571.2340 1784.3499 1724.2986 115.8761 -212229.8276 18223.3325 0.0000 0.0000 34387.4603 -155423.2762 298.2259 -189810.7365 -155338.0977 298.7880 -20.3817 14.3305 562638.3827 3.2635 3.2770 PRESSURE: 6762000 -2.48867 -74.1075 -191.009 -74.107 2.65639 -33.6097 -191.011 -33.6097 -1.84108 GPRESSURE: 6762000 14.6345 -114.73 -87.12 -54.3253 71.2887 20.7924 -227.155 -43.8781 7.28756 PRESSAVG: 6762000 -3.40459 -28.0452 22.7217 -28.0452 -38.7522 28.9829 22.7217 28.9829 39.4549 GPRESSAVG: 6762000 -3.37145 -28.7793 23.2556 -27.5821 -38.9118 29.0073 22.8678 28.7668 39.3925 TIMING: 6762000 CPU: 17586.4, 0.00257367/step Wall: 17586.4, 0.00257367/step, 2.31487 hours remaining, 210.785156 MB of memory in use. ENERGY: 6762000 637.3800 1815.9327 1775.3319 95.5141 -212937.3875 18399.9893 0.0000 0.0000 34487.8415 -155725.3980 299.0964 -190213.2396 -155637.1115 298.6754 -0.5578 31.0702 560454.3677 -0.9006 -0.9636 PRESSURE: 6763000 -57.4253 -48.2593 -17.017 -48.2601 223.98 -92.8199 -17.0173 -92.8203 1.11619 GPRESSURE: 6763000 33.0785 -75.6701 -120.282 70.0227 234.152 -28.5002 57.544 -67.878 15.3533 PRESSAVG: 6763000 -0.0256145 -6.42735 35.6119 -6.42733 8.83247 10.7632 35.6119 10.7632 5.46464 GPRESSAVG: 6763000 -0.237088 -6.04623 35.13 -7.0172 8.68902 10.8024 35.6509 10.8007 5.82196 TIMING: 6763000 CPU: 17588.9, 0.00256752/step Wall: 17588.9, 0.00256752/step, 2.30863 hours remaining, 210.785156 MB of memory in use. ENERGY: 6763000 588.6642 1774.5706 1706.0860 107.1395 -212251.8888 18201.2257 0.0000 0.0000 34338.1138 -155536.0890 297.7979 -189874.2028 -155446.8578 298.3336 55.8903 94.1947 560651.7450 4.7572 4.7580 PRESSURE: 6764000 4.79661 -52.2729 57.851 -52.2737 -0.31675 -1.38644 57.8505 -1.38584 224.909 GPRESSURE: 6764000 38.3774 -43.8831 35.3932 4.20655 46.3284 29.2215 29.7998 -29.5654 249.101 PRESSAVG: 6764000 -15.6788 -30.1862 -34.4978 -30.1863 -19.373 -18.0475 -34.4978 -18.0474 27.2503 GPRESSAVG: 6764000 -15.6857 -30.2173 -34.2362 -29.595 -19.3914 -18.207 -34.6082 -17.4786 26.9763 TIMING: 6764000 CPU: 17591.5, 0.00257585/step Wall: 17591.5, 0.00257585/step, 2.3154 hours remaining, 210.785156 MB of memory in use. ENERGY: 6764000 612.1530 1831.8315 1739.9867 104.9224 -213000.4932 18574.9413 0.0000 0.0000 34408.4310 -155728.2275 298.4078 -190136.6584 -155644.4643 298.3129 76.4628 111.2688 562854.5661 -2.6005 -2.7003 LDB: ============= START OF LOAD BALANCING ============== 17595.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17595.5 LDB: =============== DONE WITH MIGRATION ================ 17595.5 LDB: ============= START OF LOAD BALANCING ============== 17595.8 LDB: Largest compute 5841 load 0.022805 is 19.1% of average load 0.119097 LDB: Average compute 0.001339 is 1.1% of average load 0.119097 LDB: TIME 17595.8 LOAD: AVG 0.119097 MAX 0.16665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.836 MB LDB: TIME 17595.8 LOAD: AVG 0.119097 MAX 0.16665 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.855 MB LDB: TIME 17595.8 LOAD: AVG 0.119097 MAX 0.16665 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.855 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17595.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17595.8 PRESSURE: 6765000 -141.627 62.0565 18.3175 62.0565 -117.501 -92.3867 18.3182 -92.387 55.4752 GPRESSURE: 6765000 -99.2919 78.6937 -11.3573 39.014 -93.901 -28.3414 12.85 -182.393 90.7359 PRESSAVG: 6765000 -6.60071 4.53977 19.9123 4.5398 -20.4268 -3.34609 19.9123 -3.34605 43.0985 GPRESSAVG: 6765000 -6.69133 4.33278 19.5614 4.21559 -20.3486 -2.98768 20.0855 -3.69808 42.9362 TIMING: 6765000 CPU: 17594.1, 0.00258694/step Wall: 17594.1, 0.00258694/step, 2.32465 hours remaining, 211.867188 MB of memory in use. ENERGY: 6765000 605.3048 1823.0644 1709.3217 92.6329 -212138.3697 18124.8562 0.0000 0.0000 34065.8614 -155717.3283 295.4368 -189783.1897 -155624.9335 298.2299 -67.8843 -34.1523 561855.8322 5.3570 5.2988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6765000 WRITING COORDINATES TO DCD FILE MD.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 -63.1364 -153.382 -20.6268 -153.382 218.65 -85.7247 -20.6266 -85.7259 166.259 GPRESSURE: 6766000 -36.2014 -158.205 -137.99 -76.0638 267.666 -140.289 28.2137 -26.3956 202.262 PRESSAVG: 6766000 26.406 43.6164 3.16464 43.6164 -30.0686 -7.22983 3.16466 -7.2298 -0.0431501 GPRESSAVG: 6766000 26.6193 43.6069 3.29471 43.6268 -30.2971 -7.32868 3.18816 -7.4453 -0.178747 TIMING: 6766000 CPU: 17596.7, 0.0025885/step Wall: 17596.7, 0.0025885/step, 2.32534 hours remaining, 212.070312 MB of memory in use. ENERGY: 6766000 621.4826 1811.3052 1746.2696 119.0049 -212467.6230 18447.4471 0.0000 0.0000 34396.1491 -155325.9645 298.3012 -189722.1136 -155236.5581 298.4925 107.2573 144.5758 560699.7094 -1.2353 -1.2855 PRESSURE: 6767000 161.844 13.207 103.062 13.206 -113.279 -71.067 103.063 -71.0672 4.80717 GPRESSURE: 6767000 211.471 84.3357 33.1864 10.341 -81.4354 -68.5126 191.15 10.4136 32.0885 PRESSAVG: 6767000 27.1855 14.005 7.63469 14.005 -16.7573 4.12081 7.63467 4.12081 5.06589 GPRESSAVG: 6767000 26.8147 13.6501 7.51212 14.0301 -16.6675 3.71508 7.56319 4.59129 5.25078 TIMING: 6767000 CPU: 17599.2, 0.00256254/step Wall: 17599.2, 0.00256254/step, 2.30131 hours remaining, 212.070312 MB of memory in use. ENERGY: 6767000 641.1074 1784.7928 1695.7987 95.2575 -212620.6810 18392.9656 0.0000 0.0000 34268.9920 -155741.7670 297.1985 -190010.7590 -155650.2523 298.3141 17.7907 54.0415 561314.9220 5.1647 5.1327 PRESSURE: 6768000 -87.7329 -63.8298 -26.2139 -63.8306 -174.296 -7.35228 -26.2131 -7.35277 -188.924 GPRESSURE: 6768000 -39.8959 -109.024 -53.895 18.5463 -191.905 13.2315 5.66196 -32.2596 -130.594 PRESSAVG: 6768000 -10.2002 8.63549 10.4266 8.63547 -45.4859 -8.01505 10.4267 -8.01502 58.0691 GPRESSAVG: 6768000 -10.1797 8.05149 10.4514 9.18987 -45.8778 -7.26842 10.9458 -8.27902 58.3312 TIMING: 6768000 CPU: 17601.8, 0.002562/step Wall: 17601.8, 0.002562/step, 2.30011 hours remaining, 212.070312 MB of memory in use. ENERGY: 6768000 568.7196 1780.3285 1704.8855 99.4066 -212351.7153 17991.1090 0.0000 0.0000 34514.6983 -155692.5678 299.3294 -190207.2661 -155601.9816 298.0820 -150.3176 -120.7982 561665.3571 0.7943 0.7579 LDB: ============= START OF LOAD BALANCING ============== 17605.8 LDB: ============== END OF LOAD BALANCING =============== 17605.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17605.8 LDB: ============= START OF LOAD BALANCING ============== 17606.1 LDB: Largest compute 5842 load 0.022831 is 19.2% of average load 0.119108 LDB: Average compute 0.001337 is 1.1% of average load 0.119108 LDB: TIME 17606.1 LOAD: AVG 0.119108 MAX 0.166005 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.441 MB LDB: TIME 17606.1 LOAD: AVG 0.119108 MAX 0.166005 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.512 MB LDB: TIME 17606.1 LOAD: AVG 0.119108 MAX 0.166005 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.512 MB LDB: ============== END OF LOAD BALANCING =============== 17606.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17606.1 PRESSURE: 6769000 -130.159 -84.6223 -12.1498 -84.6235 309.121 -61.0418 -12.1508 -61.0413 139.524 GPRESSURE: 6769000 -97.4767 -120.907 -19.965 -115.523 339.809 -4.04392 32.049 -37.8332 161.253 PRESSAVG: 6769000 -7.24516 -5.3656 20.9595 -5.36559 6.11257 -25.3956 20.9594 -25.3956 3.11956 GPRESSAVG: 6769000 -7.37979 -4.21609 20.5992 -6.39995 6.26368 -25.2508 21.0091 -25.5379 2.86615 TIMING: 6769000 CPU: 17604.4, 0.00257631/step Wall: 17604.4, 0.00257631/step, 2.31223 hours remaining, 212.324219 MB of memory in use. ENERGY: 6769000 585.0461 1781.4797 1721.1074 96.8683 -212210.1688 18429.5057 0.0000 0.0000 34389.5678 -155206.5939 298.2442 -189596.1617 -155115.9377 298.9196 106.1622 134.5283 561158.0475 0.6623 0.5833 PRESSURE: 6770000 -245.847 -117.72 -125.803 -117.72 -164.89 54.7315 -125.804 54.732 -76.582 GPRESSURE: 6770000 -177.238 -158.093 -190.708 -64.9294 -104.051 49.8321 -72.8899 79.3089 -98.9079 PRESSAVG: 6770000 2.16816 -33.5284 1.24992 -33.5284 17.2065 8.28751 1.24992 8.28744 -8.7091 GPRESSAVG: 6770000 2.33717 -34.3586 1.09373 -33.0453 17.2739 7.96256 1.21087 8.49777 -8.91229 TIMING: 6770000 CPU: 17606.9, 0.00256021/step Wall: 17606.9, 0.00256021/step, 2.29708 hours remaining, 212.523438 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: 6770000 605.7766 1775.8538 1740.0178 117.7585 -211827.9838 17769.8007 0.0000 0.0000 34360.7310 -155458.0453 297.9941 -189818.7763 -155356.0245 299.1355 -162.4398 -126.7322 561506.2940 3.5552 3.5662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6770000 WRITING COORDINATES TO DCD FILE MD.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 112.579 87.8714 18.1956 87.871 -25.9346 90.7761 18.1954 90.7765 277.114 GPRESSURE: 6771000 138.896 63.8846 59.061 71.5921 55.2888 123.433 -33.1679 37.5702 262.415 PRESSAVG: 6771000 -14.199 -11.3719 -21.4655 -11.3719 -15.3208 -22.7154 -21.4655 -22.7154 27.4908 GPRESSAVG: 6771000 -14.1786 -11.3297 -21.0908 -11.1982 -15.553 -22.5725 -21.6405 -22.4627 27.404 TIMING: 6771000 CPU: 17609.5, 0.00257557/step Wall: 17609.5, 0.00257557/step, 2.31014 hours remaining, 212.648438 MB of memory in use. ENERGY: 6771000 600.0214 1792.4642 1733.9469 105.3053 -212523.0540 18380.3361 0.0000 0.0000 34389.9466 -155521.0335 298.2475 -189910.9801 -155428.5566 298.6262 121.2529 152.2001 560911.0347 -0.6763 -0.7759 PRESSURE: 6772000 -41.5038 138.185 -118.867 138.184 -15.1056 136.698 -118.866 136.698 -313.916 GPRESSURE: 6772000 -53.9387 76.038 -83.8228 165.134 14.9657 93.1592 -113.286 107.24 -243.074 PRESSAVG: 6772000 20.321 18.5239 9.32544 18.5239 0.707614 -32.5412 9.3255 -32.5412 5.54522 GPRESSAVG: 6772000 20.289 18.8615 9.2191 18.0445 0.803578 -33.1807 9.62965 -31.9728 5.43448 TIMING: 6772000 CPU: 17612.1, 0.00256214/step Wall: 17612.1, 0.00256214/step, 2.29739 hours remaining, 212.648438 MB of memory in use. ENERGY: 6772000 611.1097 1779.8215 1713.5350 107.7469 -212360.3120 18101.1392 0.0000 0.0000 34383.0002 -155663.9595 298.1872 -190046.9597 -155575.3155 298.3726 -123.5083 -94.0156 561377.4103 8.8579 8.8423 LDB: ============= START OF LOAD BALANCING ============== 17616.1 LDB: ============== END OF LOAD BALANCING =============== 17616.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17616.1 LDB: ============= START OF LOAD BALANCING ============== 17616.4 LDB: Largest compute 5842 load 0.021900 is 18.4% of average load 0.119179 LDB: Average compute 0.001344 is 1.1% of average load 0.119179 LDB: TIME 17616.4 LOAD: AVG 0.119179 MAX 0.16535 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 17616.4 LOAD: AVG 0.119179 MAX 0.16535 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.57 MB LDB: TIME 17616.4 LOAD: AVG 0.119179 MAX 0.16535 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17616.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17616.4 PRESSURE: 6773000 -278.873 -81.8377 -45.4869 -81.8371 -12.8431 130.32 -45.4862 130.321 -196.499 GPRESSURE: 6773000 -193.778 -47.1957 -88.9364 -81.8043 -4.74365 88.7792 -49.4432 193.481 -178.716 PRESSAVG: 6773000 -5.93975 -21.7157 -1.83293 -21.7157 44.509 30.2281 -1.83294 30.2282 -19.5344 GPRESSAVG: 6773000 -5.92289 -21.661 -2.06918 -22.0121 44.5874 30.793 -1.631 30.2797 -19.7 TIMING: 6773000 CPU: 17614.6, 0.00257009/step Wall: 17614.6, 0.00257009/step, 2.3038 hours remaining, 210.273438 MB of memory in use. ENERGY: 6773000 606.4839 1694.9816 1715.6911 102.7050 -212368.9343 17956.8389 0.0000 0.0000 34532.0965 -155760.1374 299.4802 -190292.2339 -155663.8284 298.9465 -162.7386 -125.7458 560275.1276 6.3450 6.3215 PRESSURE: 6774000 36.3719 -99.7506 15.5333 -99.7502 -274.48 199.365 15.5333 199.365 39.975 GPRESSURE: 6774000 82.4189 -114.965 -20.058 -63.7467 -223.766 205.644 -4.22663 211.831 31.963 PRESSAVG: 6774000 -16.9343 8.2475 33.6767 8.24752 13.144 44.1657 33.6766 44.1657 5.58485 GPRESSAVG: 6774000 -16.9609 8.344 33.5556 8.2146 13.0345 44.5228 33.4738 43.97 5.90593 TIMING: 6774000 CPU: 17617.2, 0.00256411/step Wall: 17617.2, 0.00256411/step, 2.29773 hours remaining, 210.273438 MB of memory in use. ENERGY: 6774000 609.2411 1771.0196 1706.6254 100.0469 -212409.2575 18158.8845 0.0000 0.0000 34411.4116 -155652.0284 298.4336 -190063.4400 -155559.3152 298.4381 -66.0444 -36.4612 560701.8453 0.5982 0.6598 PRESSURE: 6775000 56.5612 -103.646 -96.7284 -103.644 290.188 -95.9978 -96.7282 -95.9978 194.027 GPRESSURE: 6775000 138.054 -110.146 -53.17 -89.1158 280.237 -31.7557 -125.938 -175.779 215.901 PRESSAVG: 6775000 7.58287 18.7584 -10.5471 18.7584 -34.899 7.07031 -10.5471 7.07029 24.9948 GPRESSAVG: 6775000 7.70744 18.2607 -10.5954 19.2067 -35.2572 6.96331 -10.43 6.58306 24.9386 TIMING: 6775000 CPU: 17619.8, 0.00256322/step Wall: 17619.8, 0.00256322/step, 2.29622 hours remaining, 210.273438 MB of memory in use. ENERGY: 6775000 610.0640 1801.8008 1751.7515 98.8285 -212680.5942 18461.6291 0.0000 0.0000 34761.7809 -155194.7394 301.4722 -189956.5204 -155106.8517 298.9650 180.2588 211.3972 560780.8286 -0.7738 -0.8704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6775000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6775000 WRITING COORDINATES TO RESTART FILE AT STEP 6775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6776000 267.55 -1.95461 180.46 -1.95497 -307.261 -80.0523 180.461 -80.0521 -38.0946 GPRESSURE: 6776000 306.25 29.8912 259.71 -11.0795 -278.246 9.42893 108.069 -102.743 2.47497 PRESSAVG: 6776000 20.5283 -24.159 20.0998 -24.159 6.10613 20.9951 20.0997 20.9951 -14.3235 GPRESSAVG: 6776000 20.4081 -24.2298 20.0625 -24.3563 6.2598 21.0713 19.9127 20.8652 -14.4288 TIMING: 6776000 CPU: 17622.5, 0.0026886/step Wall: 17622.5, 0.0026886/step, 2.40779 hours remaining, 210.398438 MB of memory in use. ENERGY: 6776000 595.5187 1766.9866 1724.2013 92.0363 -211820.6832 17958.4312 0.0000 0.0000 34238.0100 -155445.4992 296.9298 -189683.5091 -155350.6682 299.3124 -25.9350 10.1596 559824.4439 4.1037 4.0797 LDB: ============= START OF LOAD BALANCING ============== 17626.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17626.5 LDB: =============== DONE WITH MIGRATION ================ 17626.5 LDB: ============= START OF LOAD BALANCING ============== 17626.7 LDB: Largest compute 5842 load 0.021513 is 18.1% of average load 0.119169 LDB: Average compute 0.001340 is 1.1% of average load 0.119169 LDB: TIME 17626.8 LOAD: AVG 0.119169 MAX 0.169961 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.934 MB LDB: TIME 17626.8 LOAD: AVG 0.119169 MAX 0.169961 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: TIME 17626.8 LOAD: AVG 0.119169 MAX 0.169961 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: ============== END OF LOAD BALANCING =============== 17626.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17626.8 PRESSURE: 6777000 -129.817 -13.7168 7.11679 -13.7158 -52.2318 87.8388 7.11509 87.8388 -65.308 GPRESSURE: 6777000 -138.618 -52.3225 86.6902 -12.2854 -11.9168 72.7424 -79.318 96.8531 4.5139 PRESSAVG: 6777000 37.4092 19.3443 4.41568 19.3443 -38.5889 7.49033 4.41571 7.49032 9.6867 GPRESSAVG: 6777000 37.1462 19.4582 4.64483 18.9345 -38.574 7.36088 4.34168 7.44528 9.75823 TIMING: 6777000 CPU: 17625, 0.00257747/step Wall: 17625, 0.00257747/step, 2.30755 hours remaining, 212.640625 MB of memory in use. ENERGY: 6777000 577.7126 1775.7629 1701.7191 104.2181 -212103.2445 18166.1946 0.0000 0.0000 34655.6473 -155121.9901 300.5517 -189777.6374 -155037.5270 299.2148 -82.4522 -48.6737 563606.0917 2.8357 2.7768 PRESSURE: 6778000 239.27 -9.47131 97.7589 -9.47148 106.653 -49.0862 97.7584 -49.0857 100.253 GPRESSURE: 6778000 291.582 66.0778 92.6354 14.3958 94.2678 -99.7848 49.0225 -25.2346 150.909 PRESSAVG: 6778000 -8.11721 11.3206 -18.6584 11.3206 2.63758 -14.3628 -18.6585 -14.3628 0.651392 GPRESSAVG: 6778000 -7.8359 11.233 -18.8852 11.7267 2.26643 -14.3105 -18.262 -14.0081 0.492683 TIMING: 6778000 CPU: 17627.6, 0.0025579/step Wall: 17627.6, 0.0025579/step, 2.28932 hours remaining, 212.710938 MB of memory in use. ENERGY: 6778000 623.4876 1767.6429 1741.3834 103.0200 -212683.3253 18583.2740 0.0000 0.0000 34578.5620 -155285.9555 299.8832 -189864.5174 -155196.6882 299.5442 148.7256 178.9196 561150.7030 -1.6094 -1.6923 PRESSURE: 6779000 -171.971 22.1257 -42.0591 22.1253 -92.9048 -40.1226 -42.0602 -40.1236 88.6992 GPRESSURE: 6779000 -155.005 34.7104 16.8333 -21.0593 -81.3084 -15.99 -154.013 -66.5802 158.729 PRESSAVG: 6779000 18.1476 -0.933794 -16.0002 -0.933766 -11.9323 -10.1251 -16.0002 -10.1252 -14.8621 GPRESSAVG: 6779000 18.0768 -0.562859 -15.8265 -1.18915 -11.7167 -9.81187 -16.0155 -10.5956 -15.0863 TIMING: 6779000 CPU: 17630.2, 0.0025598/step Wall: 17630.2, 0.0025598/step, 2.29031 hours remaining, 212.710938 MB of memory in use. ENERGY: 6779000 589.8997 1795.3471 1719.3354 108.8143 -212451.5850 18282.0434 0.0000 0.0000 34664.9117 -155291.2334 300.6321 -189956.1451 -155197.2003 299.8816 -58.7257 -25.8614 562778.4044 -2.8823 -2.9087 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6780000 WRITING COORDINATES TO RESTART FILE AT STEP 6780000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6780000 64.527 -8.13876 51.3062 -8.13877 -209.278 33.7891 51.3062 33.7883 285.368 GPRESSURE: 6780000 88.6905 85.8463 70.3837 -53.6877 -193.457 41.4207 59.3076 17.1427 342.658 PRESSAVG: 6780000 0.487841 28.0437 15.4518 28.0437 -39.6497 -12.6531 15.4518 -12.6531 40.9178 GPRESSAVG: 6780000 0.393151 28.155 15.3847 28.2659 -39.5902 -12.6566 15.4276 -12.1962 41.112 TIMING: 6780000 CPU: 17632.7, 0.00257641/step Wall: 17632.7, 0.00257641/step, 2.30446 hours remaining, 212.835938 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: 6780000 587.5585 1822.8160 1733.7933 108.4729 -212214.7426 18277.4553 0.0000 0.0000 34450.2736 -155234.3730 298.7706 -189684.6466 -155142.5875 298.7366 46.8722 79.2972 563884.5767 0.5853 0.6383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6780000 WRITING VELOCITIES TO RESTART FILE AT STEP 6780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17636.8 LDB: ============== END OF LOAD BALANCING =============== 17636.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17636.8 LDB: ============= START OF LOAD BALANCING ============== 17637 LDB: Largest compute 5842 load 0.023215 is 19.5% of average load 0.119133 LDB: Average compute 0.001346 is 1.1% of average load 0.119133 LDB: TIME 17637 LOAD: AVG 0.119133 MAX 0.165381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.906 MB LDB: TIME 17637 LOAD: AVG 0.119133 MAX 0.165381 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.906 MB LDB: TIME 17637 LOAD: AVG 0.119133 MAX 0.165381 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17637 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17637 PRESSURE: 6781000 -15.6637 -157.207 34.5053 -157.208 -31.543 -62.2914 34.506 -62.2907 151.542 GPRESSURE: 6781000 -25.2025 -90.5903 181.093 -176.866 1.55146 -19.2118 -25.9627 -11.9864 230.319 PRESSAVG: 6781000 -16.4695 -2.20409 8.01859 -2.2041 1.52248 3.25664 8.01858 3.2566 25.8257 GPRESSAVG: 6781000 -16.2815 -2.13536 7.90044 -2.30311 1.58524 3.17785 8.01989 2.31942 25.5936 TIMING: 6781000 CPU: 17635.3, 0.00258164/step Wall: 17635.3, 0.00258164/step, 2.30842 hours remaining, 210.246094 MB of memory in use. ENERGY: 6781000 594.5362 1795.9857 1733.5226 91.9827 -212122.7000 18208.2372 0.0000 0.0000 34494.4906 -155203.9449 299.1541 -189698.4355 -155114.1371 299.1969 34.7783 68.8895 562858.6607 3.6262 3.6325 PRESSURE: 6782000 -157.77 -25.6892 -102.76 -25.6889 -207.164 -111.417 -102.759 -111.415 28.5089 GPRESSURE: 6782000 -181.272 -49.9626 -84.132 -16.5989 -168.566 -118.613 -104.646 -62.0149 93.4029 PRESSAVG: 6782000 18.9235 -28.0666 3.95601 -28.0666 -9.36309 -13.7826 3.95599 -13.7825 4.75756 GPRESSAVG: 6782000 19.2115 -28.4793 3.87824 -28.095 -9.54959 -13.6 4.11398 -13.55 4.72436 TIMING: 6782000 CPU: 17637.9, 0.00256665/step Wall: 17637.9, 0.00256665/step, 2.2943 hours remaining, 210.445312 MB of memory in use. ENERGY: 6782000 590.1776 1826.3022 1744.6545 86.3621 -212128.8761 18094.9676 0.0000 0.0000 34525.3910 -155261.0211 299.4221 -189786.4121 -155165.1530 298.8314 -112.1417 -85.4784 561569.7687 4.7727 4.7954 PRESSURE: 6783000 71.1525 229.631 -56.3751 229.632 -62.3618 175.562 -56.3747 175.563 -170.93 GPRESSURE: 6783000 87.8595 213.924 -106.643 329.463 -43.6148 92.1583 -101.936 200.951 -102.218 PRESSAVG: 6783000 21.3912 -26.3683 5.18961 -26.3683 7.12414 28.8396 5.18957 28.8396 -21.4303 GPRESSAVG: 6783000 21.1544 -26.335 5.42589 -26.5062 7.08312 28.2307 5.04203 28.9157 -21.2636 TIMING: 6783000 CPU: 17640.4, 0.00256398/step Wall: 17640.4, 0.00256398/step, 2.2912 hours remaining, 210.445312 MB of memory in use. ENERGY: 6783000 608.9689 1669.6167 1733.9558 102.9685 -212301.5357 18344.8868 0.0000 0.0000 34430.9809 -155410.1580 298.6033 -189841.1390 -155311.1934 299.5653 -54.0464 -19.3245 563051.9133 2.3617 2.3246 PRESSURE: 6784000 -280.47 -149.037 146.233 -149.036 -194.873 -81.5423 146.233 -81.5426 146.939 GPRESSURE: 6784000 -226.235 -68.9748 91.7097 -213.004 -129.148 -96.1217 185.436 -39.5299 119.689 PRESSAVG: 6784000 -25.2129 22.0458 12.6427 22.0458 15.8287 7.99408 12.6427 7.99409 -2.96681 GPRESSAVG: 6784000 -24.8693 22.2379 12.9768 22.4044 16.0735 8.0369 12.6704 8.08032 -3.33459 TIMING: 6784000 CPU: 17643, 0.00256719/step Wall: 17643, 0.00256719/step, 2.29335 hours remaining, 210.445312 MB of memory in use. ENERGY: 6784000 636.5663 1787.5738 1728.5288 111.2066 -212543.0699 18299.0477 0.0000 0.0000 34625.6965 -155354.4501 300.2920 -189980.1467 -155260.0447 298.7382 -109.4682 -78.5647 562354.8249 -4.1170 -4.0434 LDB: ============= START OF LOAD BALANCING ============== 17647 LDB: ============== END OF LOAD BALANCING =============== 17647 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17647 LDB: ============= START OF LOAD BALANCING ============== 17647.3 LDB: Largest compute 5841 load 0.022436 is 18.8% of average load 0.119078 LDB: Average compute 0.001349 is 1.1% of average load 0.119078 LDB: TIME 17647.3 LOAD: AVG 0.119078 MAX 0.165523 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.762 MB LDB: TIME 17647.3 LOAD: AVG 0.119078 MAX 0.165523 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.762 MB LDB: TIME 17647.3 LOAD: AVG 0.119078 MAX 0.165523 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17647.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17647.3 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6785000 WRITING COORDINATES TO RESTART FILE AT STEP 6785000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6785000 134.679 -27.02 146.307 -27.0183 15.4833 16.7828 146.307 16.7818 93.4821 GPRESSURE: 6785000 147.072 -84.9422 134.565 6.10275 101.864 92.0156 212.483 -57.7791 96.316 PRESSAVG: 6785000 3.89817 24.4237 41.2889 24.4237 -7.24233 -4.97993 41.2889 -4.97997 -5.14198 GPRESSAVG: 6785000 3.93027 24.3893 41.1615 24.3343 -7.22287 -4.96822 41.4143 -5.38626 -5.15086 TIMING: 6785000 CPU: 17645.6, 0.00258718/step Wall: 17645.6, 0.00258718/step, 2.31049 hours remaining, 212.304688 MB of memory in use. ENERGY: 6785000 612.2268 1766.3380 1740.0173 92.1636 -212265.3879 18373.4090 0.0000 0.0000 34329.6040 -155351.6292 297.7241 -189681.2332 -155264.6690 298.7308 81.2148 115.0840 562284.9019 -2.8287 -2.8145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6785000 WRITING VELOCITIES TO RESTART FILE AT STEP 6785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6786000 -114.635 98.2866 12.0101 98.2856 -114.514 111.132 12.0096 111.132 -174.224 GPRESSURE: 6786000 -129.873 54.1982 -78.0692 82.1605 -101.051 247.266 -19.3494 36.3201 -71.1857 PRESSAVG: 6786000 8.35592 18.2138 -17.8676 18.2138 -2.84916 -8.88529 -17.8676 -8.88533 -7.30346 GPRESSAVG: 6786000 8.51254 18.282 -17.8988 18.4359 -3.33471 -8.79697 -18.2854 -8.71721 -6.89911 TIMING: 6786000 CPU: 17648.2, 0.00258111/step Wall: 17648.2, 0.00258111/step, 2.30436 hours remaining, 212.304688 MB of memory in use. ENERGY: 6786000 623.2890 1798.7605 1749.8827 96.3005 -212296.4354 18296.7621 0.0000 0.0000 34648.6369 -155082.8037 300.4909 -189731.4406 -154988.6650 299.8907 -134.4579 -100.7031 563406.2970 -0.5989 -0.5738 PRESSURE: 6787000 -125.738 35.2454 71.2086 35.2452 -123.843 -22.35 71.2079 -22.35 -76.3846 GPRESSURE: 6787000 -84.1227 -4.9951 120.784 -24.5392 -91.7789 -91.6783 81.3243 -32.608 -56.7749 PRESSAVG: 6787000 -10.5891 5.19498 -14.042 5.19499 14.7035 -33.8986 -14.042 -33.8986 4.22691 GPRESSAVG: 6787000 -10.5391 5.0318 -13.7376 5.13059 14.8381 -34.4815 -14.0223 -33.8442 4.12629 TIMING: 6787000 CPU: 17650.8, 0.00257671/step Wall: 17650.8, 0.00257671/step, 2.29971 hours remaining, 212.304688 MB of memory in use. ENERGY: 6787000 638.5011 1816.3955 1756.4498 97.9186 -211927.2239 18014.2953 0.0000 0.0000 34362.0265 -155241.6371 298.0053 -189603.6636 -155147.5700 300.3993 -108.6552 -77.5588 561132.9946 2.7804 2.8084 PRESSURE: 6788000 54.332 -101.414 86.9171 -101.413 -220.615 71.5439 86.9162 71.5449 106.56 GPRESSURE: 6788000 55.1158 -111.815 26.4094 -46.1766 -136.724 28.8585 180.148 154.525 127.191 PRESSAVG: 6788000 -9.07663 3.11921 19.7672 3.11922 28.0306 0.67912 19.7673 0.679113 -10.4481 GPRESSAVG: 6788000 -8.81024 3.34937 19.3211 2.89946 28.1113 1.13202 19.8456 0.153662 -10.6257 TIMING: 6788000 CPU: 17653.3, 0.00256754/step Wall: 17653.3, 0.00256754/step, 2.29081 hours remaining, 212.304688 MB of memory in use. ENERGY: 6788000 604.4769 1816.9698 1744.3031 108.6433 -212266.3855 18293.4842 0.0000 0.0000 34610.4784 -155088.0298 300.1600 -189698.5082 -154998.5858 299.6974 -19.9076 15.1942 562968.4769 2.8353 2.8918 LDB: ============= START OF LOAD BALANCING ============== 17657.4 LDB: ============== END OF LOAD BALANCING =============== 17657.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17657.4 LDB: ============= START OF LOAD BALANCING ============== 17657.6 LDB: Largest compute 5841 load 0.023837 is 20.0% of average load 0.119021 LDB: Average compute 0.001350 is 1.1% of average load 0.119021 LDB: TIME 17657.6 LOAD: AVG 0.119021 MAX 0.16771 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.504 MB LDB: TIME 17657.6 LOAD: AVG 0.119021 MAX 0.16771 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.504 MB LDB: TIME 17657.6 LOAD: AVG 0.119021 MAX 0.16771 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.504 MB LDB: ============== END OF LOAD BALANCING =============== 17657.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17657.6 PRESSURE: 6789000 222.722 -42.3981 -45.81 -42.3983 -46.214 68.4291 -45.8099 68.4297 129.994 GPRESSURE: 6789000 240.757 -57.6437 57.1692 -63.9583 0.121534 43.2293 -93.0993 113.712 152.082 PRESSAVG: 6789000 25.4739 3.93995 -2.66199 3.93992 -5.24503 20.1497 -2.662 20.1497 8.85182 GPRESSAVG: 6789000 25.4005 4.06347 -2.46347 3.8186 -5.23922 20.0032 -2.94144 20.5206 8.84628 TIMING: 6789000 CPU: 17655.9, 0.00258659/step Wall: 17655.9, 0.00258659/step, 2.30709 hours remaining, 213.082031 MB of memory in use. ENERGY: 6789000 612.3855 1800.8302 1747.1560 94.1758 -212384.6616 18486.3047 0.0000 0.0000 34658.8525 -154984.9569 300.5795 -189643.8094 -154891.3603 300.0126 102.1674 130.9868 561817.6180 9.6936 9.6692 PRESSURE: 6790000 -115.408 -94.4674 87.2464 -94.4673 -223.507 207.497 87.2469 207.498 -205.194 GPRESSURE: 6790000 -73.7376 -90.6258 130.306 -84.697 -231.223 201.395 15.2349 131.039 -141.48 PRESSAVG: 6790000 -2.23542 -8.63002 -11.3268 -8.63002 5.07746 0.248386 -11.3268 0.248391 -18.1546 GPRESSAVG: 6790000 -2.16709 -8.47203 -11.3628 -8.47588 5.02048 -0.00546857 -11.2887 0.0737534 -18.1885 TIMING: 6790000 CPU: 17658.5, 0.00257721/step Wall: 17658.5, 0.00257721/step, 2.29801 hours remaining, 213.082031 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: 6790000 603.6603 1837.4797 1754.3153 109.9589 -212033.7307 18003.6950 0.0000 0.0000 34378.7165 -155345.9052 298.1501 -189724.6216 -155254.2556 299.6799 -181.3700 -148.8136 562577.6447 -5.1042 -5.1117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6790000 WRITING COORDINATES TO DCD FILE MD.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: 6791000 144.999 -21.5334 170.962 -21.5336 -47.3811 -107.506 170.962 -107.505 191.897 GPRESSURE: 6791000 112.481 -107.658 175.674 30.2868 13.111 -103.377 109.486 -88.7465 264.3 PRESSAVG: 6791000 21.6266 -9.43963 4.29339 -9.43961 -42.9179 -27.1291 4.29339 -27.129 15.9787 GPRESSAVG: 6791000 21.2911 -9.57287 4.2565 -9.52554 -42.6392 -26.9254 4.21341 -26.9674 16.1373 TIMING: 6791000 CPU: 17661.1, 0.00265567/step Wall: 17661.1, 0.00265567/step, 2.36723 hours remaining, 213.207031 MB of memory in use. ENERGY: 6791000 618.9398 1850.8751 1728.7894 101.3493 -212542.8839 18440.9903 0.0000 0.0000 34549.6564 -155252.2837 299.6325 -189801.9401 -155163.7270 299.4461 96.5052 129.9640 561053.6051 -1.7709 -1.7369 PRESSURE: 6792000 -66.721 -27.9091 -9.54848 -27.9104 -192.729 37.41 -9.54778 37.4108 -77.2655 GPRESSURE: 6792000 -56.3629 82.4531 29.7173 -127.856 -205.141 41.1427 27.2217 -36.8498 19.7311 PRESSAVG: 6792000 -2.65368 -10.636 9.62905 -10.636 22.349 2.87074 9.62904 2.87073 3.56109 GPRESSAVG: 6792000 -2.66239 -10.5892 9.45878 -10.7053 22.6711 3.04785 10.0523 2.83115 3.29695 TIMING: 6792000 CPU: 17663.7, 0.00257327/step Wall: 17663.7, 0.00257327/step, 2.29307 hours remaining, 213.207031 MB of memory in use. ENERGY: 6792000 595.0280 1825.4312 1794.8293 108.7857 -212146.9157 18230.3085 0.0000 0.0000 34494.9447 -155097.5882 299.1580 -189592.5330 -155001.2438 300.2336 -112.2384 -80.5910 562723.0098 7.7521 7.7686 LDB: ============= START OF LOAD BALANCING ============== 17667.7 LDB: ============== END OF LOAD BALANCING =============== 17667.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17667.7 LDB: ============= START OF LOAD BALANCING ============== 17668 LDB: Largest compute 5841 load 0.021921 is 18.4% of average load 0.119130 LDB: Average compute 0.001346 is 1.1% of average load 0.119130 LDB: TIME 17668 LOAD: AVG 0.11913 MAX 0.165807 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 17668 LOAD: AVG 0.11913 MAX 0.165807 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: TIME 17668 LOAD: AVG 0.11913 MAX 0.165807 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: ============== END OF LOAD BALANCING =============== 17668 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17668 PRESSURE: 6793000 58.1192 -85.9036 14.4865 -85.9027 -218.16 59.5782 14.4872 59.5783 49.9314 GPRESSURE: 6793000 91.8976 -6.32224 50.775 -203.926 -186.213 98.0999 28.8135 45.568 84.4014 PRESSAVG: 6793000 -45.6074 -7.35276 -17.6613 -7.35276 9.25531 12.2193 -17.6613 12.2193 35.3654 GPRESSAVG: 6793000 -45.8565 -7.49706 -17.3632 -7.37504 8.77049 12.4408 -17.6343 12.0322 36.0717 TIMING: 6793000 CPU: 17666.3, 0.00257534/step Wall: 17666.3, 0.00257534/step, 2.29419 hours remaining, 211.296875 MB of memory in use. ENERGY: 6793000 616.0985 1787.7968 1757.6198 106.1636 -212074.6858 18174.9022 0.0000 0.0000 34548.2348 -155083.8701 299.6202 -189632.1049 -154982.9661 300.5345 -36.7030 -3.3048 561724.9297 -0.3289 -0.3381 PRESSURE: 6794000 -300.498 -43.0342 123.231 -43.0352 -94.3211 36.5263 123.232 36.5257 -78.0979 GPRESSURE: 6794000 -224.401 -65.9408 155.576 -111.914 -124.803 -18.5748 45.8261 -66.8628 -25.7813 PRESSAVG: 6794000 -19.2707 21.5529 12.4155 21.5528 46.8487 -7.331 12.4155 -7.33093 -33.2791 GPRESSAVG: 6794000 -18.8407 20.9489 12.1798 21.6479 46.8827 -7.4393 11.9213 -7.44694 -33.5191 TIMING: 6794000 CPU: 17668.9, 0.00256726/step Wall: 17668.9, 0.00256726/step, 2.28629 hours remaining, 211.496094 MB of memory in use. ENERGY: 6794000 584.4740 1796.2785 1716.5265 119.0022 -212292.5264 18357.5531 0.0000 0.0000 34512.9879 -155205.7043 299.3145 -189718.6921 -155122.4207 299.8341 -157.6388 -124.9951 563572.4952 -1.9004 -1.8257 PRESSURE: 6795000 -8.48625 -38.6608 -8.58022 -38.6604 -71.526 213.08 -8.57976 213.079 29.6996 GPRESSURE: 6795000 35.8091 14.4283 -25.8591 -106.694 -35.0696 116.697 -44.3656 204.459 40.1515 PRESSAVG: 6795000 -18.7399 -19.1701 13.9303 -19.1701 29.3311 27.8656 13.9302 27.8657 0.668536 GPRESSAVG: 6795000 -18.7826 -19.2216 13.882 -18.8632 29.1287 27.6591 14.1984 28.0086 0.842334 TIMING: 6795000 CPU: 17671.4, 0.00257344/step Wall: 17671.4, 0.00257344/step, 2.29108 hours remaining, 211.496094 MB of memory in use. ENERGY: 6795000 606.9958 1797.1040 1732.1340 98.1024 -212383.3814 18263.1512 0.0000 0.0000 34565.4173 -155320.4767 299.7692 -189885.8941 -155226.6964 299.5375 -16.7709 13.6303 562801.3998 3.7532 3.7295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6795000 WRITING COORDINATES TO DCD FILE MD.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 -89.3163 -107.69 1.23808 -107.69 -113.167 -7.06333 1.23964 -7.06216 -282.737 GPRESSURE: 6796000 -13.0483 -155.966 2.48285 -100.589 -108.45 -31.1366 -40.8961 -7.08302 -263.115 PRESSAVG: 6796000 1.69769 14.7102 -2.75119 14.7102 32.5542 46.9954 -2.75118 46.9954 -18.9869 GPRESSAVG: 6796000 1.82152 15.2079 -2.79146 14.5598 32.7679 46.9948 -2.79602 47.2467 -19.0047 TIMING: 6796000 CPU: 17674, 0.00258498/step Wall: 17674, 0.00258498/step, 2.30063 hours remaining, 211.621094 MB of memory in use. ENERGY: 6796000 582.1270 1818.6401 1703.5712 96.6655 -212002.4912 17976.4317 0.0000 0.0000 34555.4887 -155269.5671 299.6831 -189825.0558 -155176.1914 298.9252 -161.7400 -128.2045 562578.7812 5.0883 5.1949 LDB: ============= START OF LOAD BALANCING ============== 17678 LDB: ============== END OF LOAD BALANCING =============== 17678 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17678.1 LDB: ============= START OF LOAD BALANCING ============== 17678.3 LDB: Largest compute 5841 load 0.022023 is 18.5% of average load 0.119184 LDB: Average compute 0.001347 is 1.1% of average load 0.119184 LDB: TIME 17678.3 LOAD: AVG 0.119184 MAX 0.167277 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.324 MB LDB: TIME 17678.3 LOAD: AVG 0.119184 MAX 0.167277 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.527 MB LDB: TIME 17678.3 LOAD: AVG 0.119184 MAX 0.167277 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.527 MB LDB: ============== END OF LOAD BALANCING =============== 17678.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17678.3 PRESSURE: 6797000 126.227 135.328 -64.5319 135.327 130.555 -15.6668 -64.5304 -15.6665 0.16609 GPRESSURE: 6797000 186.632 74.3769 -70.1118 124.591 155.581 -19.2655 -82.6246 -43.1456 25.0292 PRESSAVG: 6797000 28.2812 -5.10855 -28.2866 -5.10858 20.2563 -19.5303 -28.2866 -19.5303 -33.9469 GPRESSAVG: 6797000 28.4067 -5.23622 -28.2646 -4.95734 20.1209 -19.3338 -28.2152 -19.5545 -34.0239 TIMING: 6797000 CPU: 17676.6, 0.00258702/step Wall: 17676.6, 0.00258702/step, 2.30172 hours remaining, 211.554688 MB of memory in use. ENERGY: 6797000 601.5706 1787.4087 1714.1068 96.7936 -212386.1694 18436.1208 0.0000 0.0000 34197.6642 -155552.5047 296.5799 -189750.1689 -155460.3296 299.0394 85.6496 122.4140 561627.0948 4.8635 4.8345 PRESSURE: 6798000 8.98527 -42.8825 11.1477 -42.882 -96.5168 -123.793 11.1476 -123.795 -163.652 GPRESSURE: 6798000 43.609 3.45803 -11.2457 -57.1254 -36.1392 -119.939 4.33327 -82.8028 -148.55 PRESSAVG: 6798000 -8.50482 6.09545 -6.65404 6.09542 -30.6604 -26.0906 -6.65407 -26.0906 22.1584 GPRESSAVG: 6798000 -8.76729 6.36942 -6.60366 5.998 -30.6841 -26.6016 -6.95635 -25.8221 22.2155 TIMING: 6798000 CPU: 17679.2, 0.00257767/step Wall: 17679.2, 0.00257767/step, 2.29269 hours remaining, 211.554688 MB of memory in use. ENERGY: 6798000 574.1614 1764.8881 1761.5136 100.5410 -212059.3296 18098.3595 0.0000 0.0000 34547.4716 -155212.3944 299.6136 -189759.8660 -155116.5068 299.2902 -83.7280 -47.0269 562070.3857 -5.6690 -5.7453 PRESSURE: 6799000 -128.859 -107.169 74.7251 -107.169 -50.0512 -59.1955 74.726 -59.1945 -23.7311 GPRESSURE: 6799000 -185.537 -21.4185 124.571 -245.424 60.2929 38.2439 27.9781 -52.6856 36.5048 PRESSAVG: 6799000 -8.3585 27.7342 -11.8341 27.7342 -18.1029 -17.8061 -11.8341 -17.8061 19.155 GPRESSAVG: 6799000 -8.18536 28.0789 -11.6929 27.43 -17.8731 -17.9046 -11.6482 -18.1166 18.8432 TIMING: 6799000 CPU: 17681.7, 0.00257067/step Wall: 17681.7, 0.00257067/step, 2.28575 hours remaining, 211.554688 MB of memory in use. ENERGY: 6799000 569.3059 1773.4515 1722.8698 97.4758 -212108.3241 17948.6366 0.0000 0.0000 34661.1043 -155335.4801 300.5991 -189996.5845 -155234.5939 299.8240 -67.5471 -29.5797 560120.9042 -2.4355 -2.4051 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 6800000 -38.1238 18.1766 103.899 18.1759 -106.246 -231.483 103.9 -231.482 181.848 GPRESSURE: 6800000 38.5258 141.276 131.521 -26.8054 -78.2849 -236.181 93.7338 -233.662 188.115 PRESSAVG: 6800000 -19.1341 40.0357 17.2897 40.0357 -11.8607 13.4182 17.2896 13.4181 34.8443 GPRESSAVG: 6800000 -18.7755 40.0273 17.5209 39.8572 -12.0508 13.8335 17.3186 13.3674 34.7366 TIMING: 6800000 CPU: 17684.3, 0.00259007/step Wall: 17684.3, 0.00259007/step, 2.30229 hours remaining, 211.679688 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: 6800000 630.2179 1804.7994 1743.9783 99.9551 -212273.0187 18465.1872 0.0000 0.0000 34608.5803 -154920.3005 300.1436 -189528.8808 -154826.3697 299.9357 12.4925 49.4520 562777.7400 1.2832 1.3034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6800000 LDB: ============= START OF LOAD BALANCING ============== 17688.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17688.4 LDB: =============== DONE WITH MIGRATION ================ 17688.4 LDB: ============= START OF LOAD BALANCING ============== 17688.6 LDB: Largest compute 5841 load 0.022423 is 18.8% of average load 0.119128 LDB: Average compute 0.001351 is 1.1% of average load 0.119128 LDB: TIME 17688.6 LOAD: AVG 0.119128 MAX 0.168889 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.383 MB LDB: TIME 17688.6 LOAD: AVG 0.119128 MAX 0.168889 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.586 MB LDB: TIME 17688.6 LOAD: AVG 0.119128 MAX 0.168889 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.586 MB LDB: ============== END OF LOAD BALANCING =============== 17688.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17688.6 PRESSURE: 6801000 186.303 -69.3055 -1.79205 -69.3057 117.557 39.458 -1.79148 39.4598 -106.177 GPRESSURE: 6801000 179.425 -221.796 -33.9861 -26.6121 150.569 53.7983 -20.0481 117.299 -32.5803 PRESSAVG: 6801000 -21.7016 -24.8815 27.964 -24.8815 -30.8997 -24.1964 27.964 -24.1964 40.4292 GPRESSAVG: 6801000 -21.7358 -25.2416 27.8106 -24.1588 -31.2118 -23.972 28.1357 -24.144 40.7236 TIMING: 6801000 CPU: 17686.9, 0.00258441/step Wall: 17686.9, 0.00258441/step, 2.29653 hours remaining, 210.785156 MB of memory in use. ENERGY: 6801000 637.7674 1766.7919 1701.5325 100.6598 -212601.3021 18504.7286 0.0000 0.0000 34841.5350 -155048.2868 302.1639 -189889.8218 -154956.2808 299.7981 65.8946 99.1381 562164.0655 -4.0574 -4.0747 PRESSURE: 6802000 135.924 186.617 -185.162 186.618 -144.826 22.3156 -185.161 22.3149 321.112 GPRESSURE: 6802000 168.643 119.482 -94.677 244.074 -118.502 -42.4328 -225.532 -17.6355 354.972 PRESSAVG: 6802000 -7.84282 -1.01303 6.38415 -1.01301 -32.1002 -2.1438 6.38413 -2.14377 14.4638 GPRESSAVG: 6802000 -7.54653 -1.25735 6.66784 -0.835445 -32.3683 -2.25684 6.13584 -2.29246 14.4543 TIMING: 6802000 CPU: 17689.5, 0.00256903/step Wall: 17689.5, 0.00256903/step, 2.28215 hours remaining, 210.785156 MB of memory in use. ENERGY: 6802000 620.7977 1750.7039 1724.8015 97.6185 -212372.8751 18378.5986 0.0000 0.0000 34609.9092 -155190.4456 300.1551 -189800.3548 -155096.5955 299.8383 104.0700 135.0378 561688.1617 -8.4930 -8.4868 PRESSURE: 6803000 -28.2338 59.8881 -67.7259 59.8885 -120.666 85.2828 -67.7254 85.2825 -213.833 GPRESSURE: 6803000 31.2949 132.254 -72.8344 -33.4914 -73.9505 156.185 -11.6039 54.8087 -218.411 PRESSAVG: 6803000 32.3061 14.5357 -28.2648 14.5357 15.07 19.1709 -28.2648 19.1709 -15.08 GPRESSAVG: 6803000 32.1241 15.0385 -28.4069 14.1398 15.4134 19.1467 -28.4285 19.1947 -15.2836 TIMING: 6803000 CPU: 17692.1, 0.00257465/step Wall: 17692.1, 0.00257465/step, 2.28643 hours remaining, 210.785156 MB of memory in use. ENERGY: 6803000 642.6107 1755.5807 1745.0771 105.4621 -212121.6456 18187.8941 0.0000 0.0000 34553.3162 -155131.7047 299.6643 -189685.0209 -155042.0701 300.0493 -120.9109 -87.0221 562829.3850 10.7654 10.7513 PRESSURE: 6804000 24.329 -69.4889 1.67675 -69.4887 34.9472 169.245 1.67754 169.244 140.909 GPRESSURE: 6804000 23.7981 -101.727 1.76125 -51.4943 99.285 107.812 12.7269 258.908 181.555 PRESSAVG: 6804000 10.9307 8.34075 4.21822 8.34074 0.837986 3.3233 4.21823 3.3233 -24.1016 GPRESSAVG: 6804000 10.7122 8.40522 4.09274 8.39995 0.950109 3.14344 4.49178 3.11367 -24.097 TIMING: 6804000 CPU: 17694.6, 0.00256939/step Wall: 17694.6, 0.00256939/step, 2.28105 hours remaining, 210.785156 MB of memory in use. ENERGY: 6804000 627.1000 1806.2897 1702.4518 104.5129 -212207.3133 18250.8394 0.0000 0.0000 34681.4101 -155034.7093 300.7752 -189716.1194 -154946.6927 299.6954 66.7285 101.5459 561638.2999 -4.1110 -4.1449 LDB: ============= START OF LOAD BALANCING ============== 17698.7 LDB: ============== END OF LOAD BALANCING =============== 17698.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17698.7 LDB: ============= START OF LOAD BALANCING ============== 17698.9 LDB: Largest compute 5842 load 0.021828 is 18.3% of average load 0.119128 LDB: Average compute 0.001347 is 1.1% of average load 0.119128 LDB: TIME 17698.9 LOAD: AVG 0.119128 MAX 0.167456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 17698.9 LOAD: AVG 0.119128 MAX 0.167456 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: TIME 17698.9 LOAD: AVG 0.119128 MAX 0.167456 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: Reverting to original mapping 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 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6805000 WRITING COORDINATES TO RESTART FILE AT STEP 6805000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6805000 110.365 -129.481 262.406 -129.479 -104.685 -111.399 262.406 -111.397 -12.3164 GPRESSURE: 6805000 103.867 -91.9014 229.902 -103.232 -78.4743 -72.3859 208.311 -54.0981 65.7083 PRESSAVG: 6805000 -14.5345 -2.67927 24.4185 -2.67925 -12.0115 -16.3096 24.4185 -16.3095 28.3381 GPRESSAVG: 6805000 -14.2437 -2.89725 24.3869 -2.82337 -12.0769 -15.8547 24.3563 -16.2852 28.0059 TIMING: 6805000 CPU: 17697.4, 0.00274469/step Wall: 17697.4, 0.00274469/step, 2.43591 hours remaining, 211.554688 MB of memory in use. ENERGY: 6805000 625.7650 1769.9891 1730.7918 95.6535 -212621.3465 18382.9597 0.0000 0.0000 34574.5884 -155441.5990 299.8488 -190016.1874 -155341.1192 299.7851 -2.2121 30.3671 562003.2946 0.5974 0.5618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6805000 WRITING VELOCITIES TO RESTART FILE AT STEP 6805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6806000 -235.579 -80.7379 -46.9226 -80.7386 -286.905 -169.353 -46.9223 -169.353 -119.883 GPRESSURE: 6806000 -174.423 -32.9778 -62.2449 -90.1159 -250.907 -186.211 -54.669 -198.655 -116.473 PRESSAVG: 6806000 -3.67902 -11.6377 16.3631 -11.6377 -3.40451 1.54927 16.3631 1.54927 -0.789815 GPRESSAVG: 6806000 -3.5674 -11.7007 16.3022 -11.4711 -3.36534 1.0206 16.6471 2.02254 -0.692415 TIMING: 6806000 CPU: 17700, 0.00263115/step Wall: 17700, 0.00263115/step, 2.33441 hours remaining, 211.554688 MB of memory in use. ENERGY: 6806000 604.5315 1788.7588 1726.6433 99.3688 -212454.9980 18238.5504 0.0000 0.0000 34472.4820 -155524.6631 298.9632 -189997.1451 -155428.9549 298.6530 -214.1222 -180.6011 563357.9066 -2.6244 -2.5417 PRESSURE: 6807000 136.914 24.2767 82.9718 24.2746 12.0207 58.9043 82.9715 58.9037 -150.539 GPRESSURE: 6807000 175.737 31.4963 107.086 -22.115 117.295 58.5302 32.8215 123.806 -192.962 PRESSAVG: 6807000 -22.1884 13.5626 -10.5529 13.5626 27.9149 -22.8242 -10.5529 -22.8242 -3.44141 GPRESSAVG: 6807000 -22.4879 13.6795 -10.5502 13.4009 27.9406 -22.5368 -10.6492 -23.0086 -3.19105 TIMING: 6807000 CPU: 17702.6, 0.00256674/step Wall: 17702.6, 0.00256674/step, 2.27656 hours remaining, 211.554688 MB of memory in use. ENERGY: 6807000 583.4195 1798.0874 1735.6108 95.1722 -212305.3365 18315.6032 0.0000 0.0000 34458.5865 -155318.8568 298.8427 -189777.4433 -155220.9143 298.3408 -0.5349 33.3566 562828.8530 0.7617 0.7539 PRESSURE: 6808000 71.5942 120.459 -3.27164 120.459 -140.218 85.5732 -3.27116 85.5747 -157.202 GPRESSURE: 6808000 79.5126 91.774 24.7735 130.091 -109.339 69.3506 -1.66873 57.9725 -96.7618 PRESSAVG: 6808000 10.8914 19.9275 16.6137 19.9275 0.0470651 -42.6309 16.6137 -42.6309 -15.4015 GPRESSAVG: 6808000 11.0974 19.9619 17.0374 19.8777 -0.0104139 -42.6819 16.8084 -42.904 -15.3761 TIMING: 6808000 CPU: 17705.2, 0.00257263/step Wall: 17705.2, 0.00257263/step, 2.28106 hours remaining, 211.554688 MB of memory in use. ENERGY: 6808000 637.5948 1796.7824 1743.8657 100.4701 -212382.3367 18115.4800 0.0000 0.0000 34608.6973 -155379.4463 300.1446 -189988.1436 -155286.2881 299.2779 -75.2751 -42.1959 562060.9439 -1.4877 -1.4297 LDB: ============= START OF LOAD BALANCING ============== 17709.2 LDB: ============== END OF LOAD BALANCING =============== 17709.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17709.2 LDB: ============= START OF LOAD BALANCING ============== 17709.4 LDB: Largest compute 5841 load 0.021423 is 18.0% of average load 0.119251 LDB: Average compute 0.001345 is 1.1% of average load 0.119251 LDB: TIME 17709.5 LOAD: AVG 0.119251 MAX 0.166947 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.324 MB LDB: TIME 17709.5 LOAD: AVG 0.119251 MAX 0.166947 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: TIME 17709.5 LOAD: AVG 0.119251 MAX 0.166947 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: ============== END OF LOAD BALANCING =============== 17709.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17709.5 PRESSURE: 6809000 195.665 50.4646 -17.9549 50.465 -80.3003 70.5628 -17.9542 70.5623 117.375 GPRESSURE: 6809000 233.75 68.4311 4.24008 36.2449 -59.4217 93.8553 -105.981 10.7392 149.113 PRESSAVG: 6809000 1.22467 5.83976 17.6599 5.83978 4.65855 14.6782 17.6599 14.6783 -2.25911 GPRESSAVG: 6809000 1.14557 5.68178 17.6181 6.16736 4.64936 14.6886 17.0352 14.8419 -2.29843 TIMING: 6809000 CPU: 17707.7, 0.00258496/step Wall: 17707.7, 0.00258496/step, 2.29128 hours remaining, 210.714844 MB of memory in use. ENERGY: 6809000 574.1080 1804.1654 1713.3545 115.2428 -212527.5938 18478.9794 0.0000 0.0000 34355.8583 -155485.8854 297.9518 -189841.7437 -155396.6124 299.0405 77.5799 107.8141 561644.8699 1.2080 1.1655 PRESSURE: 6810000 28.3715 -33.5976 -5.98556 -33.5978 -190.441 64.3317 -5.98632 64.3307 -26.7836 GPRESSURE: 6810000 44.5351 68.9165 22.1961 -46.944 -166.773 -21.1244 21.9494 135.841 34.2017 PRESSAVG: 6810000 -9.49368 -5.4949 -14.394 -5.49487 7.42786 30.8788 -14.3939 30.8788 22.3824 GPRESSAVG: 6810000 -9.69954 -5.50069 -14.3209 -5.35761 7.34215 30.3333 -14.2906 30.3943 22.176 TIMING: 6810000 CPU: 17710.3, 0.00257127/step Wall: 17710.3, 0.00257127/step, 2.27843 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: 6810000 621.2668 1780.7438 1687.5911 108.2039 -212510.7731 18339.3100 0.0000 0.0000 34328.6510 -155645.0064 297.7159 -189973.6574 -155545.5063 298.9646 -62.9510 -29.3456 560522.9246 6.7722 6.6062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6810000 WRITING COORDINATES TO DCD FILE MD.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 -341.842 -86.7056 -45.1407 -86.7062 -188.708 -41.0951 -45.1414 -41.0943 -190.334 GPRESSURE: 6811000 -329.393 -154.644 -28.4321 -42.4402 -139.421 -102.758 -27.0847 -70.7755 -152.291 PRESSAVG: 6811000 12.482 2.4836 5.6698 2.48359 -21.8599 21.0328 5.6698 21.0327 2.9468 GPRESSAVG: 6811000 12.5264 2.28854 5.12808 2.34651 -21.8843 21.6066 5.93588 21.0072 2.79461 TIMING: 6811000 CPU: 17712.9, 0.0025848/step Wall: 17712.9, 0.0025848/step, 2.2897 hours remaining, 210.843750 MB of memory in use. ENERGY: 6811000 604.1020 1785.6927 1723.1813 112.9168 -211872.6218 17876.1823 0.0000 0.0000 34713.7693 -155056.7774 301.0558 -189770.5467 -154955.9549 299.1015 -240.2944 -207.0350 562288.6587 -2.1437 -2.1878 PRESSURE: 6812000 85.6599 140.081 -9.07897 140.081 -68.3522 -54.1881 -9.08038 -54.1871 301.134 GPRESSURE: 6812000 131.788 117.182 -77.2842 163.111 -26.236 0.013121 37.7718 -91.4012 315.137 PRESSAVG: 6812000 18.2939 -17.482 -17.1457 -17.4819 1.24291 3.60365 -17.1457 3.60366 -16.9109 GPRESSAVG: 6812000 18.0698 -17.5341 -17.3383 -17.891 1.46587 3.30152 -16.9297 4.10898 -17.013 TIMING: 6812000 CPU: 17715.5, 0.00256954/step Wall: 17715.5, 0.00256954/step, 2.27547 hours remaining, 210.843750 MB of memory in use. ENERGY: 6812000 599.0261 1800.9502 1703.7721 105.7739 -212048.5223 18319.1023 0.0000 0.0000 34626.6292 -154893.2686 300.3001 -189519.8979 -154796.4589 300.1149 106.1472 140.2297 561516.3983 0.8753 0.8409 LDB: ============= START OF LOAD BALANCING ============== 17719.5 LDB: ============== END OF LOAD BALANCING =============== 17719.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17719.5 LDB: ============= START OF LOAD BALANCING ============== 17719.8 LDB: Largest compute 5842 load 0.022426 is 18.8% of average load 0.119084 LDB: Average compute 0.001346 is 1.1% of average load 0.119084 LDB: TIME 17719.8 LOAD: AVG 0.119084 MAX 0.170071 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 17719.8 LOAD: AVG 0.119084 MAX 0.170071 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: TIME 17719.8 LOAD: AVG 0.119084 MAX 0.170071 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17719.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17719.8 PRESSURE: 6813000 57.7391 -31.6803 27.2462 -31.68 54.8949 -137.662 27.246 -137.662 53.6396 GPRESSURE: 6813000 136.099 -132.548 85.1786 138.207 45.8247 -68.9913 -52.2378 -161.977 90.9955 PRESSAVG: 6813000 -16.1557 9.12985 1.35203 9.12987 -11.8094 -9.96898 1.35204 -9.96898 26.4562 GPRESSAVG: 6813000 -16.1873 9.35967 1.59429 9.44061 -11.7709 -9.46764 1.0744 -9.95282 26.4006 TIMING: 6813000 CPU: 17718, 0.00257857/step Wall: 17718, 0.00257857/step, 2.28275 hours remaining, 213.542969 MB of memory in use. ENERGY: 6813000 591.9246 1788.2411 1717.1931 94.1444 -211865.8763 18169.1360 0.0000 0.0000 34720.2780 -154784.9591 301.1123 -189505.2371 -154700.1089 300.1904 55.4245 90.9731 561882.4147 -0.5030 -0.5192 PRESSURE: 6814000 266.352 -108.071 98.903 -108.072 -82.3194 169.292 98.9036 169.291 25.5639 GPRESSURE: 6814000 299.778 -79.6152 89.7548 -150.121 -36.2827 222.341 51.5426 164.38 46.6636 PRESSAVG: 6814000 -13.4584 -6.74408 13.1338 -6.7441 30.6267 17.9623 13.1338 17.9623 2.06073 GPRESSAVG: 6814000 -13.34 -6.4663 13.3481 -7.23222 30.6266 17.9211 13.1813 17.6883 1.91346 TIMING: 6814000 CPU: 17720.6, 0.00256418/step Wall: 17720.6, 0.00256418/step, 2.2693 hours remaining, 213.742188 MB of memory in use. ENERGY: 6814000 604.8237 1802.8486 1736.6213 107.6983 -212634.6735 18518.4622 0.0000 0.0000 34484.6892 -155379.5302 299.0691 -189864.2194 -155292.8696 299.9535 69.8655 103.3862 562832.6782 6.4097 6.4000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6815000 WRITING COORDINATES TO RESTART FILE AT STEP 6815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6815000 22.1204 59.2965 -8.75053 59.2966 -49.0234 -51.2424 -8.75095 -51.2427 -5.66727 GPRESSURE: 6815000 7.03885 -14.5482 -0.239615 107.655 62.7048 -2.13521 -83.6886 -70.3902 -4.29262 PRESSAVG: 6815000 -6.34637 -5.26712 -4.4413 -5.26713 13.7281 -9.60462 -4.4413 -9.60458 -14.8973 GPRESSAVG: 6815000 -6.47221 -5.33827 -4.39985 -5.0717 13.5443 -9.57367 -4.51789 -9.36423 -14.5886 TIMING: 6815000 CPU: 17723.2, 0.00258147/step Wall: 17723.2, 0.00258147/step, 2.28388 hours remaining, 213.742188 MB of memory in use. ENERGY: 6815000 618.2890 1801.5559 1741.7548 114.5331 -212184.7603 18221.5752 0.0000 0.0000 34612.5311 -155074.5212 300.1778 -189687.0523 -154977.8838 298.9989 -10.8567 21.8170 562062.1546 -2.5052 -2.5055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6815000 PRESSURE: 6816000 386.086 54.4612 99.429 54.4612 -55.3526 -78.0247 99.4286 -78.025 237.721 GPRESSURE: 6816000 363.565 -102.961 130.615 61.5997 24.744 -89.4427 62.0061 -103.729 275.842 PRESSAVG: 6816000 -10.288 2.70826 -5.87456 2.70826 -9.57083 -2.12096 -5.87457 -2.12094 8.12403 GPRESSAVG: 6816000 -10.1544 2.65843 -5.98493 3.23857 -9.44356 -2.26224 -5.96676 -2.57681 7.7781 TIMING: 6816000 CPU: 17725.8, 0.00257166/step Wall: 17725.8, 0.00257166/step, 2.27449 hours remaining, 213.742188 MB of memory in use. ENERGY: 6816000 610.3563 1753.0595 1726.0508 98.9994 -212906.4384 18604.0878 0.0000 0.0000 34641.5457 -155472.3389 300.4294 -190113.8846 -155387.3583 299.0829 189.4847 221.3838 561167.8186 -3.9116 -3.9399 LDB: ============= START OF LOAD BALANCING ============== 17729.8 LDB: ============== END OF LOAD BALANCING =============== 17729.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17729.8 LDB: ============= START OF LOAD BALANCING ============== 17730.1 LDB: Largest compute 5841 load 0.022435 is 18.8% of average load 0.119168 LDB: Average compute 0.001339 is 1.1% of average load 0.119168 LDB: TIME 17730.1 LOAD: AVG 0.119168 MAX 0.164541 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.098 MB LDB: TIME 17730.1 LOAD: AVG 0.119168 MAX 0.164541 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: TIME 17730.1 LOAD: AVG 0.119168 MAX 0.164541 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17730.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17730.1 PRESSURE: 6817000 -72.688 -97.2806 -28.4273 -97.2816 -256.603 89.978 -28.4282 89.9789 22.8665 GPRESSURE: 6817000 6.35741 -152.716 71.1263 -42.6539 -217.81 36.8487 -57.6305 131.633 8.91705 PRESSAVG: 6817000 5.42912 -17.1671 25.8931 -17.167 27.2724 0.85936 25.8931 0.859385 -39.4892 GPRESSAVG: 6817000 5.30453 -17.0599 26.1646 -17.2497 27.1302 0.468178 25.8508 0.907598 -39.3054 TIMING: 6817000 CPU: 17728.3, 0.00257817/step Wall: 17728.3, 0.00257817/step, 2.27953 hours remaining, 211.097656 MB of memory in use. ENERGY: 6817000 596.9044 1774.5931 1720.0738 100.1989 -212187.4518 18078.2546 0.0000 0.0000 34766.6892 -155150.7377 301.5148 -189917.4269 -155051.3964 299.4420 -102.1414 -67.5120 563060.1983 -2.2626 -2.2902 PRESSURE: 6818000 -119.399 -135.357 3.8519 -135.357 -36.9461 71.8296 3.85199 71.8316 -206.964 GPRESSURE: 6818000 -109.895 -147.475 9.43824 -226.869 -38.3685 100.288 -14.4537 120.499 -121.03 PRESSAVG: 6818000 30.8407 -8.80487 22.889 -8.80489 -29.1282 8.70713 22.889 8.70713 8.12451 GPRESSAVG: 6818000 30.8432 -8.70023 22.6983 -9.33395 -29.1789 8.95403 22.8869 9.31404 8.24486 TIMING: 6818000 CPU: 17730.9, 0.00256241/step Wall: 17730.9, 0.00256241/step, 2.26488 hours remaining, 211.300781 MB of memory in use. ENERGY: 6818000 637.6116 1844.0026 1728.9953 103.2903 -212262.4768 18080.1246 0.0000 0.0000 34612.6438 -155255.8086 300.1788 -189868.4524 -155160.3741 299.6921 -121.1030 -89.7643 560800.0928 3.2790 3.3030 PRESSURE: 6819000 91.1382 40.7255 85.9047 40.7249 122.671 -112.187 85.9055 -112.188 -193.888 GPRESSURE: 6819000 157.305 -4.55067 144.174 8.3918 153.304 -93.5259 -0.86806 -121.888 -188.935 PRESSAVG: 6819000 1.59687 -24.2828 -5.36699 -24.2829 4.63346 18.6807 -5.36694 18.6807 -14.0587 GPRESSAVG: 6819000 1.53945 -24.8764 -5.53638 -23.3841 4.47174 18.8144 -5.07973 18.5828 -14.0669 TIMING: 6819000 CPU: 17733.5, 0.00256023/step Wall: 17733.5, 0.00256023/step, 2.26224 hours remaining, 211.300781 MB of memory in use. ENERGY: 6819000 637.3673 1738.3894 1718.5668 114.3470 -212542.4516 18448.5797 0.0000 0.0000 34415.0175 -155470.1839 298.4649 -189885.2015 -155373.5330 299.1507 6.6404 40.5582 563185.3143 -2.6095 -2.6853 WRITING COORDINATES TO DCD FILE MD.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 126.414 -87.9567 166.728 -87.9571 -55.8552 103.433 166.728 103.432 39.5828 GPRESSURE: 6820000 210.757 -78.8456 160.211 -71.8987 -62.5578 184.388 110.944 70.1512 63.4698 PRESSAVG: 6820000 4.37885 -12.5392 -3.55725 -12.5392 16.9121 -4.40723 -3.55726 -4.40721 -21.0114 GPRESSAVG: 6820000 4.12601 -12.257 -3.36598 -12.717 17.0486 -4.73825 -3.84456 -3.96288 -20.9815 TIMING: 6820000 CPU: 17736.1, 0.00262305/step Wall: 17736.1, 0.00262305/step, 2.31703 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: 6820000 601.8588 1808.1033 1720.7037 109.1828 -212218.2501 18436.9552 0.0000 0.0000 34428.9759 -155112.4704 298.5859 -189541.4463 -155018.0005 299.2996 36.7139 70.5564 560897.4437 0.0932 0.0644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6820000 LDB: ============= START OF LOAD BALANCING ============== 17740.1 LDB: ============== END OF LOAD BALANCING =============== 17740.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17740.1 LDB: ============= START OF LOAD BALANCING ============== 17740.4 LDB: Largest compute 5841 load 0.022685 is 19.0% of average load 0.119178 LDB: Average compute 0.001340 is 1.1% of average load 0.119178 LDB: TIME 17740.4 LOAD: AVG 0.119178 MAX 0.162591 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.391 MB LDB: TIME 17740.4 LOAD: AVG 0.119178 MAX 0.162591 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.391 MB LDB: TIME 17740.4 LOAD: AVG 0.119178 MAX 0.162591 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17740.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17740.4 PRESSURE: 6821000 178.893 56.007 166.179 56.007 -290.184 -34.9881 166.178 -34.9891 29.9064 GPRESSURE: 6821000 191.152 115.337 142.387 -19.9247 -244.823 -102.02 177.957 19.2114 78.8569 PRESSAVG: 6821000 11.6767 -10.0246 5.1286 -10.0246 -5.13499 -1.94238 5.12862 -1.94237 3.9722 GPRESSAVG: 6821000 11.9017 -9.68801 5.243 -10.2636 -5.25133 -1.67084 4.80075 -2.33436 3.96599 TIMING: 6821000 CPU: 17738.7, 0.00258366/step Wall: 17738.7, 0.00258366/step, 2.28152 hours remaining, 210.785156 MB of memory in use. ENERGY: 6821000 622.2166 1801.1995 1717.3232 103.0039 -212466.4382 18324.2800 0.0000 0.0000 34894.6591 -155003.7560 302.6246 -189898.4151 -154916.5861 300.1635 -27.1282 8.3954 560627.0658 3.5046 3.5388 PRESSURE: 6822000 54.455 49.6275 58.2632 49.6258 96.7327 37.0793 58.2637 37.0802 187.71 GPRESSURE: 6822000 68.1012 52.8228 96.155 36.8458 159.874 21.8613 77.2146 66.4639 229.689 PRESSAVG: 6822000 -22.7336 -7.80775 -21.7454 -7.80779 -4.87056 30.1935 -21.7454 30.1935 9.34345 GPRESSAVG: 6822000 -22.7496 -7.83778 -21.9346 -7.53071 -4.89521 30.0498 -21.6848 30.5375 9.39388 TIMING: 6822000 CPU: 17741.2, 0.00256326/step Wall: 17741.2, 0.00256326/step, 2.26279 hours remaining, 210.785156 MB of memory in use. ENERGY: 6822000 603.0362 1829.9150 1699.1138 89.9833 -212575.8833 18473.2805 0.0000 0.0000 34757.0616 -155123.4929 301.4313 -189880.5544 -155022.8703 300.2886 112.9660 152.5545 561743.5738 -6.0869 -6.0836 PRESSURE: 6823000 -227.792 76.7924 18.7636 76.7916 -4.34491 -147.615 18.763 -147.614 -128.885 GPRESSURE: 6823000 -190.645 98.4834 30.4964 57.7712 79.5648 -195.641 -91.0035 -82.4005 -168.667 PRESSAVG: 6823000 -13.3182 13.1939 11.165 13.1939 16.2386 -27.3447 11.165 -27.3447 -16.4132 GPRESSAVG: 6823000 -13.3909 13.3481 11.3394 12.8154 16.3301 -27.5535 11.295 -27.4549 -16.4423 TIMING: 6823000 CPU: 17743.8, 0.0025631/step Wall: 17743.8, 0.0025631/step, 2.26194 hours remaining, 210.785156 MB of memory in use. ENERGY: 6823000 624.1950 1807.5206 1753.3335 110.1286 -212534.2490 18220.5702 0.0000 0.0000 34452.6733 -155565.8278 298.7914 -190018.5011 -155469.6626 299.5407 -120.3406 -93.2491 563179.2105 -4.4976 -4.5010 PRESSURE: 6824000 229.108 92.1457 37.9615 92.1448 -34.756 138.129 37.9618 138.128 182.302 GPRESSURE: 6824000 245.998 -22.9855 45.2277 147.585 38.1412 141.284 59.7947 173.363 198.719 PRESSAVG: 6824000 25.0529 -20.3296 39.4701 -20.3296 -10.6722 12.5532 39.4701 12.5532 -1.62595 GPRESSAVG: 6824000 25.0829 -20.3452 39.3971 -19.8973 -10.6537 13.1029 39.3245 12.6374 -1.5291 TIMING: 6824000 CPU: 17746.4, 0.00256928/step Wall: 17746.4, 0.00256928/step, 2.26668 hours remaining, 210.785156 MB of memory in use. ENERGY: 6824000 628.4578 1796.4961 1727.9736 101.3228 -212777.9506 18557.7472 0.0000 0.0000 34479.0587 -155486.8942 299.0203 -189965.9530 -155389.4852 298.8798 125.5515 160.9528 562128.2909 4.2516 4.3001 LDB: ============= START OF LOAD BALANCING ============== 17750.4 LDB: ============== END OF LOAD BALANCING =============== 17750.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17750.4 LDB: ============= START OF LOAD BALANCING ============== 17750.7 LDB: Largest compute 5841 load 0.022423 is 18.8% of average load 0.119116 LDB: Average compute 0.001341 is 1.1% of average load 0.119116 LDB: TIME 17750.7 LOAD: AVG 0.119116 MAX 0.164934 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.121 MB LDB: TIME 17750.7 LOAD: AVG 0.119116 MAX 0.164934 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.32 MB LDB: TIME 17750.7 LOAD: AVG 0.119116 MAX 0.164934 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.32 MB LDB: ============== END OF LOAD BALANCING =============== 17750.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17750.7 PRESSURE: 6825000 128.547 -24.0127 -14.1327 -24.0127 15.809 -151.472 -14.1314 -151.473 24.2519 GPRESSURE: 6825000 180.246 -57.0694 -57.7975 -16.7223 63.3518 -196.578 -26.041 -153.568 28.0452 PRESSAVG: 6825000 -1.64631 -22.9331 -1.60593 -22.9331 6.42644 33.9956 -1.60594 33.9956 -2.01584 GPRESSAVG: 6825000 -1.43836 -23.0012 -1.9524 -23.0195 6.44016 33.5609 -1.65559 34.2752 -2.01181 TIMING: 6825000 CPU: 17748.9, 0.00258028/step Wall: 17748.9, 0.00258028/step, 2.27566 hours remaining, 211.296875 MB of memory in use. ENERGY: 6825000 605.7616 1874.8932 1713.1793 112.2084 -213073.7647 18604.2384 0.0000 0.0000 34504.7695 -155658.7142 299.2433 -190163.4837 -155559.0275 298.7815 56.2025 90.5477 562096.7000 0.9214 0.9967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6825000 WRITING COORDINATES TO DCD FILE MD.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 365.799 -67.3128 5.03362 -67.3126 225.644 -39.7039 5.03422 -39.7041 -270.628 GPRESSURE: 6826000 354.232 -33.0285 61.6225 -73.1517 260.522 -77.0854 6.17336 54.018 -190.847 PRESSAVG: 6826000 -6.37655 26.7117 7.86026 26.7117 5.4329 -7.7293 7.8603 -7.72931 -7.85125 GPRESSAVG: 6826000 -6.28491 26.7323 7.94205 26.6505 5.59432 -7.35926 8.1559 -8.16178 -7.90763 TIMING: 6826000 CPU: 17751.5, 0.002578/step Wall: 17751.5, 0.002578/step, 2.27294 hours remaining, 211.296875 MB of memory in use. ENERGY: 6826000 593.1131 1801.8965 1730.9709 109.1790 -212669.7529 18358.6691 0.0000 0.0000 34504.7406 -155571.1838 299.2430 -190075.9243 -155476.1007 298.5739 106.9386 141.3024 559336.0544 -2.9316 -2.8661 PRESSURE: 6827000 -218.991 -24.5874 -141.705 -24.5887 6.43908 3.11022 -141.705 3.11094 186.026 GPRESSURE: 6827000 -152.98 0.351337 -139.536 -52.8874 38.4318 -5.19903 -151.19 10.9131 179.531 PRESSAVG: 6827000 19.5416 -9.03595 -12.6 -9.03596 10.3153 -8.15902 -12.6 -8.15905 -25.7318 GPRESSAVG: 6827000 19.6772 -8.99188 -13.0013 -9.08499 10.0973 -8.90756 -12.8753 -7.71887 -25.9191 TIMING: 6827000 CPU: 17754.1, 0.00256532/step Wall: 17754.1, 0.00256532/step, 2.26105 hours remaining, 211.296875 MB of memory in use. ENERGY: 6827000 576.4200 1774.5119 1713.4777 96.0493 -212200.9606 18167.8197 0.0000 0.0000 34520.2706 -155352.4114 299.3777 -189872.6820 -155254.9076 299.3644 -8.8423 21.6611 561739.8158 1.3750 1.2852 PRESSURE: 6828000 -0.7994 85.4982 -8.50826 85.4978 -68.6637 -57.1064 -8.50948 -57.1061 -44.3291 GPRESSURE: 6828000 9.62951 93.7314 -28.5844 182.759 -40.7637 -11.857 -22.7611 -79.5538 20.1209 PRESSAVG: 6828000 -0.00333507 -15.1562 14.2215 -15.1561 -5.88781 -11.8312 14.2214 -11.8312 -1.63485 GPRESSAVG: 6828000 -0.373498 -14.9983 14.7115 -15.2408 -5.38658 -11.1733 14.0683 -12.1558 -1.71214 TIMING: 6828000 CPU: 17756.6, 0.00256348/step Wall: 17756.6, 0.00256348/step, 2.25871 hours remaining, 211.296875 MB of memory in use. ENERGY: 6828000 565.7555 1769.0388 1720.6348 103.8562 -212136.9462 18085.8562 0.0000 0.0000 34731.8237 -155159.9810 301.2124 -189891.8047 -155074.7869 299.6681 -37.9307 -3.6711 560120.3375 -2.5087 -2.4907 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 5841 load 0.022918 is 19.2% of average load 0.119175 LDB: Average compute 0.001341 is 1.1% of average load 0.119175 LDB: TIME 17761 LOAD: AVG 0.119175 MAX 0.162583 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 17761 LOAD: AVG 0.119175 MAX 0.162583 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: TIME 17761 LOAD: AVG 0.119175 MAX 0.162583 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 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: 6829000 -16.7163 31.4908 84.7436 31.4912 23.3624 135.019 84.7434 135.019 -163.518 GPRESSURE: 6829000 56.6399 -35.5162 13.2781 67.205 46.3478 158.797 42.7117 84.1234 -162.539 PRESSAVG: 6829000 32.2997 -22.5027 3.14346 -22.5027 -2.01778 -1.34735 3.14346 -1.34736 -14.9778 GPRESSAVG: 6829000 32.7007 -22.6433 3.01612 -22.579 -2.20389 -1.61644 2.80667 -0.767088 -15.2288 TIMING: 6829000 CPU: 17759.2, 0.0025836/step Wall: 17759.2, 0.0025836/step, 2.27572 hours remaining, 210.273438 MB of memory in use. ENERGY: 6829000 615.1332 1794.6418 1749.8891 96.8880 -212098.8686 18135.3933 0.0000 0.0000 34574.2822 -155132.6408 299.8461 -189706.9231 -155044.9911 299.5641 -52.2906 -19.8503 561880.3077 5.1014 5.0894 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6830000 WRITING COORDINATES TO RESTART FILE AT STEP 6830000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6830000 244.398 66.0034 129.538 66.0034 -130.65 14.4211 129.538 14.4196 -93.1863 GPRESSURE: 6830000 256.287 44.7953 101.235 128.781 -26.5275 147.157 122.38 -24.1446 -104.193 PRESSAVG: 6830000 28.8997 8.01677 21.686 8.01677 -19.1092 0.396746 21.686 0.396765 7.16806 GPRESSAVG: 6830000 28.7385 7.82123 21.6798 8.26903 -19.2562 -0.0452594 22.4487 0.303358 7.45178 TIMING: 6830000 CPU: 17762, 0.00276782/step Wall: 17762, 0.00276782/step, 2.43722 hours remaining, 210.476562 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: 6830000 604.2798 1792.0055 1737.0415 98.8560 -212373.8118 18310.5530 0.0000 0.0000 34416.9041 -155414.1719 298.4812 -189831.0760 -155325.6670 299.5295 6.8539 41.8556 559905.8034 5.6529 5.6447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6830000 WRITING VELOCITIES TO RESTART FILE AT STEP 6830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6831000 -514.95 26.0424 -13.0785 26.0432 -115.838 29.6111 -13.0794 29.6121 -186.307 GPRESSURE: 6831000 -528.544 55.5808 75.441 -8.76625 -79.07 29.4361 -54.2674 57.8675 -121.645 PRESSAVG: 6831000 -3.44796 -11.2734 16.1249 -11.2734 8.81878 -9.61489 16.1249 -9.6149 -17.0575 GPRESSAVG: 6831000 -3.52925 -11.0265 16.3114 -11.7188 9.00211 -9.38881 15.9796 -9.53075 -17.1185 TIMING: 6831000 CPU: 17764.6, 0.00257437/step Wall: 17764.6, 0.00257437/step, 2.26616 hours remaining, 210.476562 MB of memory in use. ENERGY: 6831000 611.4560 1748.7171 1744.4548 103.9833 -211958.9078 17899.3501 0.0000 0.0000 34426.1184 -155424.8282 298.5612 -189850.9466 -155334.0431 299.2875 -272.3649 -243.0862 562131.4706 -3.8956 -3.8819 PRESSURE: 6832000 3.34818 -182.131 -90.9059 -182.131 132.292 -25.581 -90.907 -25.581 -344.883 GPRESSURE: 6832000 52.9488 -138.022 -72.9726 -212.317 148.499 -76.9137 -178.666 -8.54955 -315.06 PRESSAVG: 6832000 -11.8311 -25.6278 -8.85421 -25.6277 1.50515 4.63877 -8.85422 4.63874 -0.488089 GPRESSAVG: 6832000 -11.5808 -25.6 -8.71093 -25.522 1.28105 4.26713 -9.52728 5.07398 -0.446116 TIMING: 6832000 CPU: 17767.1, 0.0025668/step Wall: 17767.1, 0.0025668/step, 2.25878 hours remaining, 210.476562 MB of memory in use. ENERGY: 6832000 591.8136 1776.4191 1752.6888 112.3827 -211763.2610 18057.8058 0.0000 0.0000 34261.9495 -155210.2015 297.1374 -189472.1510 -155127.0099 298.9132 -69.7475 -37.8706 562078.6365 -3.6047 -3.5820 LDB: ============= START OF LOAD BALANCING ============== 17771.2 LDB: ============== END OF LOAD BALANCING =============== 17771.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17771.2 LDB: ============= START OF LOAD BALANCING ============== 17771.4 LDB: Largest compute 5843 load 0.022744 is 19.1% of average load 0.119157 LDB: Average compute 0.001347 is 1.1% of average load 0.119157 LDB: TIME 17771.4 LOAD: AVG 0.119157 MAX 0.164921 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 17771.4 LOAD: AVG 0.119157 MAX 0.164921 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 17771.4 LOAD: AVG 0.119157 MAX 0.164921 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17771.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17771.5 PRESSURE: 6833000 -49.4585 -118.749 84.2745 -118.75 -141.022 233.03 84.2747 233.028 -136.69 GPRESSURE: 6833000 -30.0147 -94.0648 72.5225 -133.838 -139.364 185.23 99.9493 289.537 -66.9883 PRESSAVG: 6833000 -4.15256 -30.9067 9.23183 -30.9067 -12.008 -11.0868 9.23187 -11.0868 -8.34436 GPRESSAVG: 6833000 -4.36711 -31.5844 8.82433 -30.5524 -11.9456 -10.21 9.94049 -11.3778 -8.22704 TIMING: 6833000 CPU: 17769.7, 0.00258957/step Wall: 17769.7, 0.00258957/step, 2.2781 hours remaining, 213.097656 MB of memory in use. ENERGY: 6833000 584.7027 1783.3390 1735.0794 96.4446 -211984.1207 18250.3393 0.0000 0.0000 34406.6503 -155127.5653 298.3923 -189534.2157 -155036.3415 298.7810 -109.0569 -78.7890 564625.3014 -8.1683 -8.1799 PRESSURE: 6834000 -261.817 -98.3416 -10.3246 -98.3427 -181.652 -74.7736 -10.3249 -74.7744 46.5687 GPRESSURE: 6834000 -210.94 -101.966 140.288 -89.4819 -162.724 -94.1866 -103.942 -82.777 67.7488 PRESSAVG: 6834000 5.86219 -4.55288 0.999572 -4.55288 -22.4958 22.2568 0.999569 22.2568 12.1918 GPRESSAVG: 6834000 5.74511 -4.08398 1.04744 -4.90477 -22.4144 22.2942 1.61382 22.3091 12.1085 TIMING: 6834000 CPU: 17772.3, 0.00257158/step Wall: 17772.3, 0.00257158/step, 2.26156 hours remaining, 213.167969 MB of memory in use. ENERGY: 6834000 593.5630 1786.6185 1700.9578 101.3803 -211709.1708 17924.3178 0.0000 0.0000 34165.5957 -155436.7378 296.3018 -189602.3335 -155346.3564 298.7468 -132.3003 -101.9717 562465.1707 -1.4806 -1.5203 PRESSURE: 6835000 -59.3573 134.562 -77.3667 134.562 -295 -33.3425 -77.3662 -33.3429 -58.7095 GPRESSURE: 6835000 -69.383 122.538 -89.5858 143.916 -274.867 -87.4734 18.2393 -51.3148 25.3069 PRESSAVG: 6835000 1.29972 30.5595 16.063 30.5596 -29.2423 -1.31191 16.0629 -1.31195 30.5517 GPRESSAVG: 6835000 1.49022 30.2215 16.0809 30.6601 -29.4352 -2.20749 15.5249 -1.06029 30.426 TIMING: 6835000 CPU: 17774.9, 0.00256332/step Wall: 17774.9, 0.00256332/step, 2.25359 hours remaining, 213.167969 MB of memory in use. ENERGY: 6835000 597.4695 1728.8728 1753.6120 98.3846 -212182.5043 18107.5110 0.0000 0.0000 34388.9583 -155507.6962 298.2389 -189896.6544 -155417.1644 299.0107 -137.6889 -106.3143 561671.1407 0.8697 0.8270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6835000 WRITING COORDINATES TO DCD FILE MD.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 -39.0523 179.268 87.1496 179.268 -146.003 -0.165204 87.1495 -0.166097 -152.932 GPRESSURE: 6836000 51.2142 73.6122 -11.2953 202.979 -125.443 12.938 118.941 72.6877 -177.09 PRESSAVG: 6836000 35.6439 3.81566 -6.94823 3.81569 -17.0003 -17.2558 -6.94829 -17.2557 -24.8867 GPRESSAVG: 6836000 35.5262 3.97911 -6.69558 3.57526 -17.0217 -16.4982 -7.15841 -17.3366 -24.7238 TIMING: 6836000 CPU: 17777.5, 0.00265387/step Wall: 17777.5, 0.00265387/step, 2.33245 hours remaining, 213.167969 MB of memory in use. ENERGY: 6836000 613.6727 1782.5551 1762.3830 103.6555 -212527.7660 18128.7135 0.0000 0.0000 34568.6944 -155568.0917 299.7976 -190136.7862 -155468.8195 299.1725 -112.6623 -83.7729 559986.6868 -2.0810 -2.0731 LDB: ============= START OF LOAD BALANCING ============== 17781.6 LDB: ============== END OF LOAD BALANCING =============== 17781.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17781.6 LDB: ============= START OF LOAD BALANCING ============== 17781.8 LDB: Largest compute 5843 load 0.022279 is 18.7% of average load 0.119101 LDB: Average compute 0.001343 is 1.1% of average load 0.119101 LDB: TIME 17781.8 LOAD: AVG 0.119101 MAX 0.164806 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 17781.8 LOAD: AVG 0.119101 MAX 0.164806 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 17781.8 LOAD: AVG 0.119101 MAX 0.164806 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 17781.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17781.8 PRESSURE: 6837000 -161.07 50.7302 -42.3051 50.73 48.249 51.6589 -42.3058 51.6571 -120.862 GPRESSURE: 6837000 -126.047 -24.7293 -79.0031 62.8633 46.8976 -27.0537 -37.6285 115.447 -51.5589 PRESSAVG: 6837000 34.6792 25.6296 -22.402 25.6296 -24.3367 44.6597 -22.402 44.6597 -7.23212 GPRESSAVG: 6837000 34.9297 25.188 -22.2794 25.8937 -24.418 44.6455 -22.4105 44.813 -7.55637 TIMING: 6837000 CPU: 17780.1, 0.00258083/step Wall: 17780.1, 0.00258083/step, 2.26754 hours remaining, 211.296875 MB of memory in use. ENERGY: 6837000 585.7723 1802.3054 1743.5448 105.3430 -212385.4882 18203.6837 0.0000 0.0000 34490.9849 -155453.8540 299.1237 -189944.8389 -155354.7584 298.3321 -77.8943 -43.5693 562483.3617 1.0368 0.9851 PRESSURE: 6838000 -86.6808 -158.878 93.9127 -158.877 54.6721 -42.4881 93.9121 -42.4867 -51.8075 GPRESSURE: 6838000 -8.28739 -133.641 70.3286 -160.847 58.85 -171.21 152.644 7.95029 -38.292 PRESSAVG: 6838000 5.57669 6.16168 7.18892 6.16164 32.3644 -12.1537 7.18893 -12.1538 -36.9947 GPRESSAVG: 6838000 5.37033 6.51123 7.32178 6.0289 32.5677 -12.3863 7.12981 -12.445 -36.8584 TIMING: 6838000 CPU: 17782.7, 0.00257316/step Wall: 17782.7, 0.00257316/step, 2.26009 hours remaining, 211.296875 MB of memory in use. ENERGY: 6838000 601.5004 1755.6015 1728.9970 99.8974 -212008.7000 18159.3377 0.0000 0.0000 34712.0477 -154951.3184 301.0409 -189663.3660 -154851.9689 299.3975 -27.9387 4.0902 563302.9002 0.3155 0.3599 PRESSURE: 6839000 -195.895 62.8498 -159.132 62.8481 -5.43325 -26.2076 -159.132 -26.2056 -94.4177 GPRESSURE: 6839000 -130.32 -33.2291 -105.16 97.711 10.9431 70.3663 -113.46 -166.256 -74.6807 PRESSAVG: 6839000 20.2673 -9.54124 11.1917 -9.54123 -23.5089 22.6618 11.1917 22.6618 9.65195 GPRESSAVG: 6839000 20.2688 -9.55714 11.0307 -9.12077 -23.2905 22.9401 11.3834 22.6905 9.50181 TIMING: 6839000 CPU: 17785.2, 0.00256414/step Wall: 17785.2, 0.00256414/step, 2.25146 hours remaining, 211.296875 MB of memory in use. ENERGY: 6839000 590.7608 1869.0683 1701.9168 106.1043 -212182.0292 18164.0468 0.0000 0.0000 34514.8757 -155235.2564 299.3309 -189750.1321 -155137.8279 300.3498 -98.5821 -64.6859 562356.5744 2.1368 2.1600 PRESSURE: 6840000 -38.8036 -26.6983 -91.151 -26.6976 -4.81694 -64.3933 -91.1514 -64.3924 156.059 GPRESSURE: 6840000 3.55312 9.18604 -154.772 -60.8696 23.3147 -57.0504 -40.0919 -57.0697 183.662 PRESSAVG: 6840000 13.7314 -25.3976 2.15552 -25.3976 -30.7347 -5.80471 2.15551 -5.80475 17.1939 GPRESSAVG: 6840000 14.1424 -25.3737 2.06727 -25.3678 -31.0471 -5.98998 1.57687 -6.20404 17.1454 TIMING: 6840000 CPU: 17787.8, 0.00257397/step Wall: 17787.8, 0.00257397/step, 2.25937 hours remaining, 211.296875 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: 6840000 607.2767 1808.7125 1732.2792 106.9957 -212476.4887 18274.2050 0.0000 0.0000 34741.7408 -155205.2788 301.2984 -189947.0196 -155115.4824 299.5678 37.4795 70.1767 561174.5874 0.0635 0.0802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6840000 WRITING COORDINATES TO DCD FILE MD.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 ============== 17791.9 LDB: ============== END OF LOAD BALANCING =============== 17791.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17791.9 LDB: ============= START OF LOAD BALANCING ============== 17792.1 LDB: Largest compute 5841 load 0.022715 is 19.1% of average load 0.119133 LDB: Average compute 0.001346 is 1.1% of average load 0.119133 LDB: TIME 17792.1 LOAD: AVG 0.119133 MAX 0.165612 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 17792.1 LOAD: AVG 0.119133 MAX 0.165612 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: TIME 17792.1 LOAD: AVG 0.119133 MAX 0.165612 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17792.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17792.1 PRESSURE: 6841000 -194.323 -41.9878 -134.308 -41.9883 -348.182 -183.483 -134.308 -183.481 172.264 GPRESSURE: 6841000 -157.35 -89.936 -175.753 59.9672 -302.812 -188.834 -71.833 -110.213 209.092 PRESSAVG: 6841000 17.545 36.7235 28.3856 36.7235 -4.74777 -1.0393 28.3857 -1.03926 2.13252 GPRESSAVG: 6841000 17.482 36.7147 28.2944 36.6137 -4.79792 -0.587936 29.032 -0.58979 2.02501 TIMING: 6841000 CPU: 17790.4, 0.00260376/step Wall: 17790.4, 0.00260376/step, 2.2848 hours remaining, 211.484375 MB of memory in use. ENERGY: 6841000 644.0174 1802.1138 1721.4250 110.8711 -212287.8128 18293.0064 0.0000 0.0000 34414.9448 -155301.4344 298.4642 -189716.3792 -155205.7117 299.5635 -123.4139 -83.6901 562068.6283 4.9766 4.9030 PRESSURE: 6842000 136.363 5.30274 -155.564 5.30298 160.672 114.44 -155.565 114.439 28.8177 GPRESSURE: 6842000 173.549 -38.7512 -156.136 -36.3856 182.12 170.562 -134.823 119.839 70.8899 PRESSAVG: 6842000 -11.9933 8.25155 -14.556 8.25157 -11.6947 9.05147 -14.556 9.05147 42.9664 GPRESSAVG: 6842000 -12.1105 8.30069 -14.3363 8.08232 -11.5238 9.1223 -14.9719 8.67204 43.1311 TIMING: 6842000 CPU: 17793, 0.00256407/step Wall: 17793, 0.00256407/step, 2.24926 hours remaining, 211.484375 MB of memory in use. ENERGY: 6842000 621.8282 1793.0217 1714.0364 95.4352 -212478.1948 18480.3703 0.0000 0.0000 34525.7422 -155247.7608 299.4251 -189773.5030 -155151.8140 299.0539 108.6176 142.1863 561069.1775 6.4261 6.4989 PRESSURE: 6843000 -157.806 56.4775 -13.6783 56.4775 -49.8816 22.6241 -13.6787 22.6227 109.15 GPRESSURE: 6843000 -126.233 64.5576 -104.707 43.9249 -7.01613 31.4372 95.2563 54.813 128.148 PRESSAVG: 6843000 18.8414 7.16399 -11.2407 7.16398 -4.10707 6.26794 -11.2407 6.26794 -39.9026 GPRESSAVG: 6843000 18.8173 7.22463 -11.831 7.33956 -3.83371 6.13689 -11.4323 6.26949 -40.1077 TIMING: 6843000 CPU: 17795.5, 0.00256155/step Wall: 17795.5, 0.00256155/step, 2.24634 hours remaining, 211.484375 MB of memory in use. ENERGY: 6843000 597.1940 1810.7287 1725.0436 97.6796 -211944.3768 18189.0544 0.0000 0.0000 34591.5937 -154933.0829 299.9962 -189524.6765 -154841.8557 299.7393 -32.8460 -1.7005 562531.1877 -8.3894 -8.3747 PRESSURE: 6844000 -75.9438 152.59 -63.9332 152.589 -289.009 -75.9565 -63.9323 -75.9559 -73.7755 GPRESSURE: 6844000 -111.108 212.702 -95.1789 125.076 -203.068 4.11203 -51.4351 -140.689 -23.0498 PRESSAVG: 6844000 37.2934 27.5317 -31.1113 27.5317 -10.7668 -53.1257 -31.1113 -53.1257 -0.537038 GPRESSAVG: 6844000 36.9462 27.1136 -30.8811 27.7086 -10.9304 -53.3055 -30.7718 -52.8735 -0.453416 TIMING: 6844000 CPU: 17798.1, 0.00256636/step Wall: 17798.1, 0.00256636/step, 2.24984 hours remaining, 211.484375 MB of memory in use. ENERGY: 6844000 641.7564 1791.4016 1738.0970 104.6183 -211936.1307 18093.7494 0.0000 0.0000 34634.0645 -154932.4434 300.3646 -189566.5080 -154844.2854 300.3375 -146.2428 -112.4089 561945.1238 8.6632 8.5208 LDB: ============= START OF LOAD BALANCING ============== 17802.1 LDB: ============== END OF LOAD BALANCING =============== 17802.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17802.1 LDB: ============= START OF LOAD BALANCING ============== 17802.4 LDB: Largest compute 5843 load 0.022706 is 19.0% of average load 0.119207 LDB: Average compute 0.001346 is 1.1% of average load 0.119207 LDB: TIME 17802.4 LOAD: AVG 0.119207 MAX 0.165392 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.062 MB LDB: TIME 17802.4 LOAD: AVG 0.119207 MAX 0.165392 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.203 MB LDB: TIME 17802.4 LOAD: AVG 0.119207 MAX 0.165392 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.203 MB LDB: ============== END OF LOAD BALANCING =============== 17802.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17802.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6845000 WRITING COORDINATES TO RESTART FILE AT STEP 6845000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6845000 -151.815 -3.3377 -53.517 -3.33835 -134.024 -34.7135 -53.5176 -34.7134 105.587 GPRESSURE: 6845000 -81.9613 -101.255 -0.603368 30.3776 -72.0784 -127.358 -46.676 -37.8951 79.4981 PRESSAVG: 6845000 0.863914 26.7903 30.9093 26.7903 -8.06405 3.34539 30.9093 3.34541 9.72 GPRESSAVG: 6845000 0.850572 26.9959 30.9193 27.045 -8.22696 3.13331 30.9394 3.60844 9.60458 TIMING: 6845000 CPU: 17800.7, 0.00258905/step Wall: 17800.7, 0.00258905/step, 2.26902 hours remaining, 211.679688 MB of memory in use. ENERGY: 6845000 599.3350 1803.3419 1714.4181 98.7112 -212451.6362 18206.3866 0.0000 0.0000 34733.9455 -155295.4979 301.2308 -190029.4434 -155198.5216 300.1256 -60.0842 -24.8472 560869.7696 0.8400 0.7427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6845000 WRITING VELOCITIES TO RESTART FILE AT STEP 6845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6846000 -119.282 -144.066 -70.9858 -144.066 -212.911 -64.4408 -70.9856 -64.4401 -69.799 GPRESSURE: 6846000 -55.8112 -103.434 -60.5236 -157.6 -164.331 -157.347 -78.0755 -58.0453 -97.3427 PRESSAVG: 6846000 10.0508 9.42603 -18.4094 9.42606 -4.33688 -8.16597 -18.4094 -8.16596 18.7568 GPRESSAVG: 6846000 10.2203 9.18216 -18.022 9.17957 -4.35651 -8.17584 -18.5267 -8.02451 18.6788 TIMING: 6846000 CPU: 17803.3, 0.00257365/step Wall: 17803.3, 0.00257365/step, 2.25481 hours remaining, 211.679688 MB of memory in use. ENERGY: 6846000 616.0231 1741.0865 1695.8201 95.5065 -212200.1570 18106.5962 0.0000 0.0000 34615.9110 -155329.2137 300.2071 -189945.1247 -155241.8750 298.9737 -133.9972 -105.8285 562110.0491 8.1569 8.1809 PRESSURE: 6847000 -101.301 -30.1906 55.199 -30.1899 -0.0557089 -71.4436 55.1996 -71.4437 -3.15589 GPRESSURE: 6847000 -125.073 -100.425 84.4503 53.0363 88.9882 -20.0617 105.116 -88.819 30.5964 PRESSAVG: 6847000 -10.5411 -23.8561 -1.84173 -23.8561 19.4065 4.37301 -1.84172 4.37298 7.16234 GPRESSAVG: 6847000 -10.7554 -23.9683 -1.84031 -23.8637 19.4497 4.93816 -1.95896 3.82095 7.22131 TIMING: 6847000 CPU: 17805.8, 0.0025628/step Wall: 17805.8, 0.0025628/step, 2.24459 hours remaining, 211.679688 MB of memory in use. ENERGY: 6847000 626.0845 1777.4054 1744.2629 111.6338 -212447.1753 18341.4060 0.0000 0.0000 34691.9903 -155154.3923 300.8669 -189846.3827 -155058.7726 299.4095 -34.8375 -1.8295 561037.6593 5.3426 5.3052 PRESSURE: 6848000 -215.133 -26.0017 221.452 -26.0022 -53.6028 -17.939 221.451 -17.9395 -105.995 GPRESSURE: 6848000 -200.5 -18.151 100.582 -42.558 -30.4585 -125.835 280.823 17.4139 -47.5675 PRESSAVG: 6848000 -24.2398 -27.7607 1.78377 -27.7607 -7.34311 13.1675 1.78374 13.1675 27.6864 GPRESSAVG: 6848000 -23.7833 -27.6091 1.16484 -27.5353 -7.62794 12.7908 2.05071 13.4759 27.6402 TIMING: 6848000 CPU: 17808.4, 0.00256525/step Wall: 17808.4, 0.00256525/step, 2.24602 hours remaining, 211.679688 MB of memory in use. ENERGY: 6848000 615.8611 1775.2866 1720.2267 105.5284 -212073.4324 18246.3241 0.0000 0.0000 34566.9496 -155043.2559 299.7825 -189610.2056 -154945.7247 299.7356 -124.9104 -92.8419 562576.8148 -1.2988 -1.2570 LDB: ============= START OF LOAD BALANCING ============== 17812.4 LDB: ============== END OF LOAD BALANCING =============== 17812.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17812.4 LDB: ============= START OF LOAD BALANCING ============== 17812.7 LDB: Largest compute 5841 load 0.022716 is 19.1% of average load 0.119167 LDB: Average compute 0.001346 is 1.1% of average load 0.119167 LDB: TIME 17812.7 LOAD: AVG 0.119167 MAX 0.164837 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 17812.7 LOAD: AVG 0.119167 MAX 0.164837 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: TIME 17812.7 LOAD: AVG 0.119167 MAX 0.164837 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17812.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17812.7 PRESSURE: 6849000 -127.041 28.422 12.7021 28.4222 15.4631 -23.868 12.7023 -23.8671 167.898 GPRESSURE: 6849000 -37.4341 8.54872 -3.70591 9.58318 9.77958 5.5862 46.7879 -22.2314 183.39 PRESSAVG: 6849000 30.5895 -2.074 22.5157 -2.074 -39.1504 7.51876 22.5157 7.51879 4.25919 GPRESSAVG: 6849000 30.5586 -2.03398 22.9463 -2.30478 -39.0705 7.72032 22.8409 7.37893 4.31802 TIMING: 6849000 CPU: 17811, 0.00258299/step Wall: 17811, 0.00258299/step, 2.26083 hours remaining, 211.808594 MB of memory in use. ENERGY: 6849000 642.0286 1784.8094 1741.6219 93.2625 -212522.4132 18288.9250 0.0000 0.0000 34442.1772 -155529.5885 298.7004 -189971.7657 -155442.3699 298.9233 18.7731 51.9119 561988.1946 -1.4339 -1.3980 PRESSURE: 6850000 -320.668 6.34569 -82.1722 6.34558 -50.4027 -7.0811 -82.1719 -7.08301 -3.13188 GPRESSURE: 6850000 -274.209 50.8813 -40.8295 -8.12672 -32.6759 -0.658368 -58.2976 -102.982 37.862 PRESSAVG: 6850000 35.3272 -26.6809 3.11979 -26.6809 -13.7708 -5.647 3.11983 -5.64701 -10.2659 GPRESSAVG: 6850000 35.0794 -26.8437 2.99237 -26.6143 -13.6412 -5.86304 2.75926 -5.47323 -10.2866 TIMING: 6850000 CPU: 17813.6, 0.00257556/step Wall: 17813.6, 0.00257556/step, 2.25362 hours remaining, 211.808594 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: 6850000 578.8228 1811.1398 1724.4811 102.3683 -212365.0235 18087.3981 0.0000 0.0000 34340.5083 -155720.3052 297.8187 -190060.8135 -155626.5820 298.4700 -124.7343 -89.6743 563079.7560 3.7635 3.7172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6850000 WRITING COORDINATES TO DCD FILE MD.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 -151.756 94.3584 -89.4024 94.3585 153.377 187.625 -89.4006 187.624 -246.287 GPRESSURE: 6851000 -30.0688 135.661 -99.6622 111.251 122.809 173.034 -97.8695 161.951 -238.076 PRESSAVG: 6851000 3.19574 11.6735 1.39282 11.6735 7.62938 5.19591 1.39286 5.19589 -16.5911 GPRESSAVG: 6851000 3.38053 11.8715 1.37674 11.3069 7.64937 5.33097 1.40577 5.24061 -16.5062 TIMING: 6851000 CPU: 17816.2, 0.00264698/step Wall: 17816.2, 0.00264698/step, 2.31537 hours remaining, 211.933594 MB of memory in use. ENERGY: 6851000 614.0612 1774.5493 1710.1354 112.2316 -212066.8170 18182.0483 0.0000 0.0000 34477.4391 -155196.3520 299.0062 -189673.7911 -155101.6068 298.6908 -81.5552 -48.4455 562463.9379 -1.9220 -1.8254 PRESSURE: 6852000 -252.314 176.244 119.071 176.245 -143.304 78.3228 119.072 78.3227 -78.6146 GPRESSURE: 6852000 -222.444 255.896 126.745 132.17 -80.5033 119.323 138.063 1.64644 -68.4292 PRESSAVG: 6852000 -5.82191 8.17916 -30.4011 8.17917 31.2955 -12.4525 -30.4011 -12.4525 -24.6742 GPRESSAVG: 6852000 -5.7531 7.89235 -30.4371 8.50181 31.295 -12.7948 -30.4881 -12.4434 -24.9285 TIMING: 6852000 CPU: 17818.8, 0.00256172/step Wall: 17818.8, 0.00256172/step, 2.24008 hours remaining, 211.933594 MB of memory in use. ENERGY: 6852000 630.0862 1758.4219 1724.6227 103.6317 -212354.9187 18227.4210 0.0000 0.0000 34556.7834 -155353.9519 299.6943 -189910.7353 -155255.3034 299.0557 -158.0774 -123.7922 562610.0333 0.2665 0.2045 LDB: ============= START OF LOAD BALANCING ============== 17822.8 LDB: ============== END OF LOAD BALANCING =============== 17822.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17822.8 LDB: ============= START OF LOAD BALANCING ============== 17823.1 LDB: Largest compute 5841 load 0.022566 is 18.9% of average load 0.119153 LDB: Average compute 0.001341 is 1.1% of average load 0.119153 LDB: TIME 17823.1 LOAD: AVG 0.119153 MAX 0.165022 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 17823.1 LOAD: AVG 0.119153 MAX 0.165022 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.277 MB LDB: TIME 17823.1 LOAD: AVG 0.119153 MAX 0.165022 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.277 MB LDB: ============== END OF LOAD BALANCING =============== 17823.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17823.1 PRESSURE: 6853000 261.883 -27.0517 -185.24 -27.052 232.462 -129.753 -185.24 -129.754 51.4564 GPRESSURE: 6853000 332.045 -18.8009 -203.692 13.5581 227.414 -84.4395 -202.77 -82.7326 94.1549 PRESSAVG: 6853000 42.447 6.77367 -15.469 6.77367 -32.9138 30.007 -15.469 30.007 0.81803 GPRESSAVG: 6853000 42.1201 7.03688 -15.6218 6.88584 -32.8749 30.2893 -15.5964 30.429 1.00547 TIMING: 6853000 CPU: 17821.3, 0.00257076/step Wall: 17821.3, 0.00257076/step, 2.24727 hours remaining, 211.097656 MB of memory in use. ENERGY: 6853000 570.0739 1805.7735 1718.4626 106.4996 -213057.6398 18669.7447 0.0000 0.0000 34687.6981 -155499.3874 300.8297 -190187.0855 -155410.5401 299.1823 181.9338 217.8714 562423.4914 3.4504 3.4169 PRESSURE: 6854000 32.4129 -21.3648 -41.7995 -21.3647 -93.2096 -120.825 -41.8004 -120.825 -364.271 GPRESSURE: 6854000 82.5784 -46.6676 -108.399 -33.9898 -69.7176 -152.28 -33.5061 -188.236 -345.75 PRESSAVG: 6854000 6.6978 -1.18948 -1.2102 -1.18952 -6.44302 -12.739 -1.21024 -12.739 13.5009 GPRESSAVG: 6854000 6.7904 -1.35602 -0.730628 -1.33163 -6.68025 -12.6677 -1.40576 -13.2194 13.4478 TIMING: 6854000 CPU: 17823.9, 0.00256825/step Wall: 17823.9, 0.00256825/step, 2.24437 hours remaining, 211.296875 MB of memory in use. ENERGY: 6854000 595.7942 1755.8976 1703.0583 105.3232 -212281.7811 18147.2523 0.0000 0.0000 34347.3396 -155627.1159 297.8779 -189974.4554 -155536.2039 298.2669 -141.6892 -110.9629 562988.3697 4.5852 4.5193 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6855000 WRITING COORDINATES TO RESTART FILE AT STEP 6855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6855000 -236.684 31.7674 9.22145 31.7677 -275.144 -76.351 9.22032 -76.3522 -256.157 GPRESSURE: 6855000 -145.868 -55.6694 -26.7168 187.222 -243.471 -51.4932 125.406 -108.219 -277.048 PRESSAVG: 6855000 11.3023 -15.0382 16.6893 -15.0382 -0.973973 -5.4624 16.6892 -5.46245 -3.64811 GPRESSAVG: 6855000 11.1674 -14.9988 16.7079 -14.833 -0.821295 -5.15607 16.7045 -5.33304 -3.74651 TIMING: 6855000 CPU: 17826.5, 0.00258566/step Wall: 17826.5, 0.00258566/step, 2.25886 hours remaining, 211.296875 MB of memory in use. ENERGY: 6855000 582.4336 1755.7328 1745.8473 98.0446 -211722.8995 17851.6049 0.0000 0.0000 34468.3091 -155220.9272 298.9271 -189689.2363 -155134.8669 298.8691 -255.9951 -222.1290 563887.4622 2.2267 2.1999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6855000 PRESSURE: 6856000 117.266 92.6442 81.9023 92.6442 8.35603 108.813 81.9033 108.812 60.6197 GPRESSURE: 6856000 90.7683 55.0558 38.2071 171.162 87.1567 105.283 153.389 -1.18696 110.822 PRESSAVG: 6856000 8.75027 6.42927 17.7471 6.42925 7.64408 -19.8245 17.7471 -19.8245 -7.99221 GPRESSAVG: 6856000 8.43428 6.13598 17.1839 6.25658 7.75222 -20.445 18.3194 -19.4457 -7.76666 TIMING: 6856000 CPU: 17829.1, 0.0025817/step Wall: 17829.1, 0.0025817/step, 2.25468 hours remaining, 211.296875 MB of memory in use. ENERGY: 6856000 578.1889 1747.3591 1750.4948 99.8120 -212245.8121 18173.8080 0.0000 0.0000 34704.4786 -155191.6708 300.9752 -189896.1493 -155097.6854 299.1936 62.0805 96.2489 559835.3880 2.8007 2.8066 LDB: ============= START OF LOAD BALANCING ============== 17833.1 LDB: ============== END OF LOAD BALANCING =============== 17833.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17833.1 LDB: ============= START OF LOAD BALANCING ============== 17833.4 LDB: Largest compute 5841 load 0.023853 is 20.0% of average load 0.119188 LDB: Average compute 0.001333 is 1.1% of average load 0.119188 LDB: TIME 17833.4 LOAD: AVG 0.119188 MAX 0.16874 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.324 MB LDB: TIME 17833.4 LOAD: AVG 0.119188 MAX 0.16874 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.523 MB LDB: TIME 17833.4 LOAD: AVG 0.119188 MAX 0.16874 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.523 MB LDB: ============== END OF LOAD BALANCING =============== 17833.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17833.4 PRESSURE: 6857000 263.318 -45.1987 -6.40164 -45.1977 -46.8131 9.04424 -6.40033 9.04389 -111.238 GPRESSURE: 6857000 288.309 -112.444 47.952 43.4429 20.8151 2.5781 -37.3261 -35.1701 -103.071 PRESSAVG: 6857000 -2.35934 -28.0007 6.79566 -28.0007 -26.7123 19.1459 6.79565 19.1459 37.6284 GPRESSAVG: 6857000 -2.42961 -28.0687 7.25383 -28.0422 -26.5738 19.7021 6.38102 18.5946 37.4826 TIMING: 6857000 CPU: 17831.7, 0.0025923/step Wall: 17831.7, 0.0025923/step, 2.26322 hours remaining, 211.105469 MB of memory in use. ENERGY: 6857000 616.3718 1818.9413 1715.3714 97.3009 -212214.1684 18368.3972 0.0000 0.0000 34438.4375 -155159.3483 298.6680 -189597.7858 -155072.8271 299.5167 35.0890 68.6845 562100.8905 2.8522 2.8264 PRESSURE: 6858000 0.993109 -103.857 134.921 -103.856 -13.6984 -108.931 134.921 -108.931 -60.5546 GPRESSURE: 6858000 40.5011 -133.327 76.9071 -62.8254 19.1908 -54.0633 179.166 -127.312 -30.0091 PRESSAVG: 6858000 -15.7987 30.3989 -14.1534 30.3989 15.743 -4.32985 -14.1534 -4.32982 20.1838 GPRESSAVG: 6858000 -15.5462 30.7548 -14.3819 30.0751 15.4689 -4.26766 -14.0591 -4.43769 20.2424 TIMING: 6858000 CPU: 17834.2, 0.00256604/step Wall: 17834.2, 0.00256604/step, 2.23959 hours remaining, 211.105469 MB of memory in use. ENERGY: 6858000 590.6920 1859.7956 1709.9746 92.0665 -211923.5052 18272.9894 0.0000 0.0000 34157.6383 -155240.3489 296.2328 -189397.9872 -155143.8682 299.7768 -24.4200 9.8943 562350.6018 6.7094 6.7217 PRESSURE: 6859000 -116.691 70.3015 101.615 70.3011 -151.571 121.067 101.616 121.068 -142.394 GPRESSURE: 6859000 -76.8075 55.8142 159.642 42.9274 -126.462 122.587 16.7637 89.8575 -107.634 PRESSAVG: 6859000 2.32628 25.7761 21.0968 25.7761 3.04077 9.65564 21.0968 9.65564 -8.9918 GPRESSAVG: 6859000 2.14329 25.451 21.1818 26.2407 3.29484 9.21821 21.0117 9.90366 -9.03161 TIMING: 6859000 CPU: 17836.8, 0.00257312/step Wall: 17836.8, 0.00257312/step, 2.24505 hours remaining, 211.105469 MB of memory in use. ENERGY: 6859000 624.5248 1766.6184 1731.3228 110.8775 -212194.6341 17972.5056 0.0000 0.0000 34559.9608 -155428.8242 299.7219 -189988.7850 -155337.0639 299.3104 -136.8853 -103.6343 561412.2346 -1.2082 -1.1978 PRESSURE: 6860000 -139.314 -6.34082 -23.6744 -6.34154 -74.7593 47.4523 -23.674 47.4532 -221.107 GPRESSURE: 6860000 -66.5084 -17.1411 -48.3136 10.4415 -60.2896 -53.5946 18.4886 130.033 -204.008 PRESSAVG: 6860000 -9.01919 8.87059 5.80475 8.8706 9.29384 14.8772 5.80478 14.8771 5.73834 GPRESSAVG: 6860000 -9.38206 8.94136 6.0624 8.79326 9.20995 15.1026 5.84763 14.8513 6.03738 TIMING: 6860000 CPU: 17839.4, 0.00257358/step Wall: 17839.4, 0.00257358/step, 2.24474 hours remaining, 211.105469 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: 6860000 570.8361 1774.0615 1729.6227 103.9193 -212522.4603 18139.2003 0.0000 0.0000 34410.9702 -155793.8502 298.4298 -190204.8204 -155697.6793 297.9924 -145.0603 -110.2687 561332.2370 2.0043 1.9551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6860000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6860000 WRITING COORDINATES TO RESTART FILE AT STEP 6860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17843.4 LDB: ============== END OF LOAD BALANCING =============== 17843.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17843.4 LDB: ============= START OF LOAD BALANCING ============== 17843.7 LDB: Largest compute 5841 load 0.024742 is 20.8% of average load 0.119138 LDB: Average compute 0.001327 is 1.1% of average load 0.119138 LDB: TIME 17843.7 LOAD: AVG 0.119138 MAX 0.166303 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 17843.7 LOAD: AVG 0.119138 MAX 0.166303 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 17843.7 LOAD: AVG 0.119138 MAX 0.166303 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: ============== END OF LOAD BALANCING =============== 17843.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17843.7 PRESSURE: 6861000 30.3283 6.0913 -7.26357 6.09189 193.504 53.7063 -7.26303 53.7054 44.8776 GPRESSURE: 6861000 73.626 -37.9625 24.6324 7.83662 241.329 89.657 110.417 -6.29147 58.597 PRESSAVG: 6861000 -10.2189 8.99962 30.3118 8.99963 -5.68539 5.53166 30.3118 5.53169 15.4736 GPRESSAVG: 6861000 -10.1005 8.60641 30.5307 8.94041 -5.55877 5.63886 30.0007 5.40085 14.924 TIMING: 6861000 CPU: 17842, 0.00260327/step Wall: 17842, 0.00260327/step, 2.2699 hours remaining, 211.296875 MB of memory in use. ENERGY: 6861000 578.5752 1846.2436 1707.0894 101.4590 -212716.8681 18321.0856 0.0000 0.0000 34360.1588 -155802.2564 297.9891 -190162.4153 -155714.9899 297.7416 89.5698 124.5174 561932.4313 -0.1436 -0.2451 PRESSURE: 6862000 126.626 155.799 -18.3465 155.799 -228.22 -151.315 -18.3472 -151.316 -110.558 GPRESSURE: 6862000 156.211 152.36 51.5994 117.615 -218.213 -152.156 -32.8431 -142.207 -42.7861 PRESSAVG: 6862000 31.6925 14.3185 7.95738 14.3185 -14.7717 0.368752 7.95737 0.368793 -14.4047 GPRESSAVG: 6862000 31.5738 14.5197 7.7704 14.22 -15.3191 0.228912 7.98618 0.279394 -13.9 TIMING: 6862000 CPU: 17844.5, 0.00256769/step Wall: 17844.5, 0.00256769/step, 2.23817 hours remaining, 211.296875 MB of memory in use. ENERGY: 6862000 599.6884 1765.9816 1718.5529 100.5388 -212628.9441 18277.7491 0.0000 0.0000 34608.5997 -155557.8336 300.1437 -190166.4332 -155459.9468 297.8465 -70.7172 -34.9292 561539.8210 0.8387 0.7849 PRESSURE: 6863000 -288.175 24.3141 132.479 24.313 -7.47909 17.4023 132.478 17.3994 -37.9008 GPRESSURE: 6863000 -250.712 31.1042 106.304 -29.7368 3.74475 -0.366236 200.238 94.3139 14.3875 PRESSAVG: 6863000 -12.4605 3.71475 -18.8979 3.71478 17.2478 -18.3264 -18.8978 -18.3264 4.69573 GPRESSAVG: 6863000 -12.2538 3.67307 -19.1192 3.39932 17.2963 -18.2849 -18.7289 -17.997 4.26036 TIMING: 6863000 CPU: 17847.1, 0.00255966/step Wall: 17847.1, 0.00255966/step, 2.23046 hours remaining, 211.296875 MB of memory in use. ENERGY: 6863000 578.5456 1777.0994 1714.0740 93.3923 -212358.0145 18165.3966 0.0000 0.0000 34285.5784 -155743.9281 297.3423 -190029.5066 -155640.8234 298.1502 -111.1851 -77.5265 562483.2557 3.1610 3.1010 PRESSURE: 6864000 202.553 -111 75.1258 -110.999 205.738 -115.03 75.1269 -115.029 -249.435 GPRESSURE: 6864000 185.225 -151.303 120.307 -49.6147 258.975 -90.7336 68.8318 -75.2525 -166.315 PRESSAVG: 6864000 -2.5087 14.0651 45.94 14.0651 19.9492 -25.7043 45.94 -25.7043 7.39912 GPRESSAVG: 6864000 -2.38764 14.2546 46.1392 14.2615 20.0225 -25.8963 46.0162 -26.0113 7.3416 TIMING: 6864000 CPU: 17849.7, 0.00256517/step Wall: 17849.7, 0.00256517/step, 2.23455 hours remaining, 211.296875 MB of memory in use. ENERGY: 6864000 599.5665 1801.3456 1734.9503 100.8654 -212571.7755 18131.0733 0.0000 0.0000 34582.8410 -155621.1334 299.9203 -190203.9744 -155530.0242 298.3083 52.9518 92.6284 559435.9669 8.2799 8.3255 LDB: ============= START OF LOAD BALANCING ============== 17853.7 LDB: ============== END OF LOAD BALANCING =============== 17853.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17853.7 LDB: ============= START OF LOAD BALANCING ============== 17854 LDB: Largest compute 5841 load 0.022643 is 19.0% of average load 0.119144 LDB: Average compute 0.001328 is 1.1% of average load 0.119144 LDB: TIME 17854 LOAD: AVG 0.119144 MAX 0.16689 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 17854 LOAD: AVG 0.119144 MAX 0.16689 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: TIME 17854 LOAD: AVG 0.119144 MAX 0.16689 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17854 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17854 PRESSURE: 6865000 -106.314 -53.7986 54.3586 -53.7986 -92.555 224.403 54.3592 224.404 -224.834 GPRESSURE: 6865000 -129.985 -4.14387 37.3321 -66.4215 -64.5725 256.061 20.2058 187.946 -122.278 PRESSAVG: 6865000 -20.2839 5.16768 39.7246 5.16773 -10.3491 -3.03236 39.7246 -3.03231 10.709 GPRESSAVG: 6865000 -20.3961 4.88502 39.304 4.80251 -10.3274 -3.02113 40.3189 -2.99189 10.8362 TIMING: 6865000 CPU: 17852.3, 0.0025858/step Wall: 17852.3, 0.0025858/step, 2.2518 hours remaining, 211.355469 MB of memory in use. ENERGY: 6865000 596.8476 1742.9334 1745.9509 115.0633 -212329.9554 18184.4215 0.0000 0.0000 34311.0123 -155633.7262 297.5629 -189944.7386 -155546.4690 297.9743 -141.2345 -105.6116 562240.4219 -6.6413 -6.6291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6865000 WRITING COORDINATES TO DCD FILE MD.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 -148.643 -113.36 239.486 -113.362 -56.4978 32.3287 239.485 32.3296 -31.4567 GPRESSURE: 6866000 -124.601 12.9567 319.1 -153.479 51.0377 28.7055 148.391 46.8974 -50.1827 PRESSAVG: 6866000 16.9791 -47.4808 24.1876 -47.4808 -4.76634 14.0523 24.1876 14.0523 -22.5052 GPRESSAVG: 6866000 16.8349 -46.8591 24.4177 -47.2392 -4.52909 13.9368 23.7706 13.8177 -22.6035 TIMING: 6866000 CPU: 17854.9, 0.00264041/step Wall: 17854.9, 0.00264041/step, 2.29862 hours remaining, 211.554688 MB of memory in use. ENERGY: 6866000 630.7345 1771.6838 1734.8256 97.6117 -212101.1938 18334.5469 0.0000 0.0000 34470.7191 -155061.0723 298.9480 -189531.7914 -154965.9109 298.4673 -78.8658 -41.2488 561573.3834 -3.4308 -3.4326 PRESSURE: 6867000 249.72 15.4328 5.50772 15.433 186.479 -140.711 5.50765 -140.713 169.472 GPRESSURE: 6867000 300.084 -48.1592 -20.1809 -50.2406 234.685 -95.6328 85.1134 -224.408 176.545 PRESSAVG: 6867000 42.773 0.659503 -5.91467 0.65949 -7.43668 -49.1807 -5.91471 -49.1806 -15.6088 GPRESSAVG: 6867000 43.1212 0.431255 -6.17652 0.713976 -7.49488 -48.7274 -5.676 -49.4799 -15.7232 TIMING: 6867000 CPU: 17857.5, 0.00257339/step Wall: 17857.5, 0.00257339/step, 2.23957 hours remaining, 211.554688 MB of memory in use. ENERGY: 6867000 613.8961 1802.6370 1728.0054 104.2128 -212839.3908 18509.3425 0.0000 0.0000 34505.1052 -155576.1917 299.2462 -190081.2969 -155485.2933 298.9991 201.8905 237.1047 559325.6680 6.5759 6.6344 PRESSURE: 6868000 -134.807 -37.7442 73.2094 -37.7444 136.31 54.7141 73.2095 54.7145 38.5054 GPRESSURE: 6868000 -74.523 -4.64041 -3.74231 -31.7616 199.463 97.8042 189.961 -79.4854 4.44914 PRESSAVG: 6868000 -6.71594 -36.4541 -6.20333 -36.4541 -5.7057 -14.8502 -6.2033 -14.8502 -0.524028 GPRESSAVG: 6868000 -6.86694 -36.5747 -6.36539 -36.3422 -5.69942 -15.3324 -6.21324 -14.7225 -0.394779 TIMING: 6868000 CPU: 17860, 0.00257388/step Wall: 17860, 0.00257388/step, 2.23928 hours remaining, 211.554688 MB of memory in use. ENERGY: 6868000 588.3886 1790.7590 1740.2820 102.4513 -212334.3937 18198.8270 0.0000 0.0000 34440.5330 -155473.1527 298.6862 -189913.6857 -155382.7465 298.8255 13.3361 43.1296 561656.5156 -4.3152 -4.3204 LDB: ============= START OF LOAD BALANCING ============== 17864.1 LDB: ============== END OF LOAD BALANCING =============== 17864.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17864.1 LDB: ============= START OF LOAD BALANCING ============== 17864.3 LDB: Largest compute 5841 load 0.023672 is 19.9% of average load 0.119206 LDB: Average compute 0.001336 is 1.1% of average load 0.119206 LDB: TIME 17864.3 LOAD: AVG 0.119206 MAX 0.166477 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 17864.4 LOAD: AVG 0.119206 MAX 0.166477 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: TIME 17864.4 LOAD: AVG 0.119206 MAX 0.166477 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17864.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17864.4 PRESSURE: 6869000 70.2305 -24.406 78.9821 -24.4064 138.434 -89.4328 78.9815 -89.4333 -22.0393 GPRESSURE: 6869000 62.1308 -47.2334 24.6225 -49.9208 242.496 -124.055 139.471 -140.568 -7.14231 PRESSAVG: 6869000 19.7164 1.81734 -17.6221 1.81735 7.54591 -0.83819 -17.6221 -0.838193 -20.3023 GPRESSAVG: 6869000 19.7448 1.65282 -17.435 1.76732 7.58207 -1.18928 -17.7441 -0.534743 -20.3978 TIMING: 6869000 CPU: 17862.6, 0.00259128/step Wall: 17862.6, 0.00259128/step, 2.2537 hours remaining, 211.042969 MB of memory in use. ENERGY: 6869000 631.7912 1760.9337 1739.8059 101.9501 -212332.7932 18318.5337 0.0000 0.0000 34597.0328 -155182.7459 300.0434 -189779.7787 -155085.5701 299.0661 62.2083 99.1614 561088.1088 2.3200 2.3097 PRESSURE: 6870000 29.5053 -155.977 -83.0031 -155.978 236.399 -10.3488 -83.0035 -10.3491 -69.7239 GPRESSURE: 6870000 9.53844 -128.581 -104.076 -106.504 259.089 77.5752 -96.1836 21.0895 19.9043 PRESSAVG: 6870000 -0.658917 18.889 6.47012 18.889 -2.04125 16.2873 6.47011 16.2874 22.5504 GPRESSAVG: 6870000 -0.485748 18.9869 6.04124 18.879 -2.11371 16.6515 6.33262 15.9665 22.4796 TIMING: 6870000 CPU: 17865.2, 0.00257639/step Wall: 17865.2, 0.00257639/step, 2.24002 hours remaining, 211.042969 MB of memory 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 569.9989 1766.9564 1748.5412 103.5437 -212425.9071 18335.6188 0.0000 0.0000 34591.6301 -155309.6180 299.9966 -189901.2480 -155213.0831 299.1486 65.3936 96.1773 561523.0276 6.6167 6.6267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6870000 WRITING COORDINATES TO DCD FILE MD.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 -172.646 55.3207 -51.4252 55.3202 -164.426 -77.8768 -51.4245 -77.8752 -225.167 GPRESSURE: 6871000 -90.9518 37.81 -138.766 90.4848 -149.155 -35.8798 72.0138 -60.6986 -209.518 PRESSAVG: 6871000 -32.2009 -14.4406 3.85317 -14.4406 40.8322 -9.00937 3.85316 -9.0093 6.06019 GPRESSAVG: 6871000 -32.5878 -14.2625 4.16247 -14.4303 40.9535 -9.02975 3.5502 -9.05782 6.1942 TIMING: 6871000 CPU: 17867.8, 0.00261018/step Wall: 17867.8, 0.00261018/step, 2.26868 hours remaining, 211.167969 MB of memory in use. ENERGY: 6871000 613.7989 1759.9076 1777.3539 121.5536 -211865.0571 17820.1559 0.0000 0.0000 34439.2393 -155333.0480 298.6749 -189772.2873 -155234.5032 299.6465 -187.4130 -149.8749 560804.7014 4.8972 4.8533 PRESSURE: 6872000 74.8288 38.8882 -76.4691 38.8884 23.863 4.26353 -76.4692 4.26378 -32.7054 GPRESSURE: 6872000 106.296 -13.2795 -2.22929 37.352 32.1849 -47.2216 -22.2205 21.2164 19.5077 PRESSAVG: 6872000 12.4931 2.04538 -21.8664 2.04538 11.0811 8.3259 -21.8663 8.32591 -28.933 GPRESSAVG: 6872000 12.7997 1.85554 -21.713 2.03511 10.9895 8.16852 -21.8302 8.33062 -28.7807 TIMING: 6872000 CPU: 17870.4, 0.00257557/step Wall: 17870.4, 0.00257557/step, 2.23788 hours remaining, 211.167969 MB of memory in use. ENERGY: 6872000 588.5262 1843.9886 1751.4699 102.5389 -212918.3942 18498.2087 0.0000 0.0000 34799.3905 -155334.2714 301.7984 -190133.6619 -155236.6681 298.8698 21.9955 52.6630 563377.6340 -1.7863 -1.6638 LDB: ============= START OF LOAD BALANCING ============== 17874.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17874.4 LDB: =============== DONE WITH MIGRATION ================ 17874.4 LDB: ============= START OF LOAD BALANCING ============== 17874.7 LDB: Largest compute 5843 load 0.023814 is 20.0% of average load 0.119088 LDB: Average compute 0.001339 is 1.1% of average load 0.119088 LDB: TIME 17874.7 LOAD: AVG 0.119088 MAX 0.164145 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 17874.7 LOAD: AVG 0.119088 MAX 0.164145 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: TIME 17874.7 LOAD: AVG 0.119088 MAX 0.164145 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17874.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17874.7 PRESSURE: 6873000 -84.732 87.5644 90.7103 87.5647 139.825 -154.245 90.7111 -154.246 -135.957 GPRESSURE: 6873000 -46.7281 33.6013 93.8481 23.139 174.972 -178.118 80.8785 -158.309 -109.099 PRESSAVG: 6873000 8.50987 -9.84489 12.5933 -9.84489 6.4418 -7.33405 12.5933 -7.33407 -14.6481 GPRESSAVG: 6873000 8.50068 -9.87825 12.5226 -9.72201 6.40076 -7.85489 12.5937 -6.95361 -14.6523 TIMING: 6873000 CPU: 17873, 0.00258811/step Wall: 17873, 0.00258811/step, 2.24806 hours remaining, 212.066406 MB of memory in use. ENERGY: 6873000 616.4732 1858.8500 1736.6223 103.0478 -212332.1345 18396.0997 0.0000 0.0000 34539.4164 -155081.6251 299.5437 -189621.0415 -154989.8685 299.6340 -26.9548 6.3816 562276.8783 0.1012 0.0830 PRESSURE: 6874000 317.82 -30.2236 -14.8508 -30.2228 149.179 105.15 -14.85 105.15 -0.826189 GPRESSURE: 6874000 326.683 -82.5342 39.4192 -40.6984 187.202 76.4742 -80.5527 116.274 37.591 PRESSAVG: 6874000 25.4585 -19.1857 21.8602 -19.1857 7.69007 28.9166 21.8602 28.9165 -31.6683 GPRESSAVG: 6874000 25.4485 -19.5115 21.8296 -18.8404 7.54402 29.2121 21.6223 28.9039 -31.3967 TIMING: 6874000 CPU: 17875.6, 0.0025651/step Wall: 17875.6, 0.0025651/step, 2.22736 hours remaining, 212.527344 MB of memory in use. ENERGY: 6874000 568.7943 1778.7920 1721.2306 107.5197 -212488.9493 18545.8561 0.0000 0.0000 34455.7472 -155311.0094 298.8181 -189766.7566 -155214.8415 299.6606 155.3909 183.8252 560401.3088 0.4934 0.5320 WRITING COORDINATES TO DCD FILE MD.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: 6875000 -129.508 -69.4062 -9.15133 -69.4075 183.018 42.0384 -9.15131 42.0372 26.4937 GPRESSURE: 6875000 -147.514 -77.9536 98.6474 -31.5956 236.173 -12.2612 -67.1178 2.71011 97.5006 PRESSAVG: 6875000 -20.5243 -0.785884 -20.9645 -0.78588 -0.884338 4.57225 -20.9645 4.57231 31.3963 GPRESSAVG: 6875000 -20.4616 -0.394635 -20.8239 -1.36911 -0.908045 4.32333 -20.7902 4.71475 31.5055 TIMING: 6875000 CPU: 17878.1, 0.00258812/step Wall: 17878.1, 0.00258812/step, 2.24663 hours remaining, 212.527344 MB of memory in use. ENERGY: 6875000 571.4686 1723.5633 1759.7027 100.3084 -212695.1533 18325.2749 0.0000 0.0000 34816.0077 -155398.8277 301.9425 -190214.8354 -155299.4222 299.4864 26.6678 62.0531 562083.3788 3.3292 3.3786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6875000 PRESSURE: 6876000 -71.953 -94.8831 8.10734 -94.8822 -215.549 4.97777 8.10699 4.97893 -93.5546 GPRESSURE: 6876000 -77.4064 -113.309 44.9978 -153.273 -157.092 6.22842 -16.2938 1.37963 -50.7816 PRESSAVG: 6876000 -21.0979 -16.3224 10.8148 -16.3224 4.12735 4.01523 10.8148 4.01527 14.058 GPRESSAVG: 6876000 -21.1468 -16.0699 10.6432 -16.4013 4.16184 4.31976 10.8511 3.75408 13.9127 TIMING: 6876000 CPU: 17880.7, 0.00257071/step Wall: 17880.7, 0.00257071/step, 2.2308 hours remaining, 212.527344 MB of memory in use. ENERGY: 6876000 574.7767 1805.8903 1732.1007 112.6724 -212252.2343 18136.3129 0.0000 0.0000 34641.4744 -155249.0069 300.4288 -189890.4813 -155150.2358 299.2020 -127.0189 -95.0932 563192.5918 -0.9709 -1.0241 LDB: ============= START OF LOAD BALANCING ============== 17884.7 LDB: ============== END OF LOAD BALANCING =============== 17884.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17884.7 LDB: ============= START OF LOAD BALANCING ============== 17885 LDB: Largest compute 5841 load 0.023619 is 19.8% of average load 0.119126 LDB: Average compute 0.001339 is 1.1% of average load 0.119126 LDB: TIME 17885 LOAD: AVG 0.119126 MAX 0.162542 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 17885 LOAD: AVG 0.119126 MAX 0.162542 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 17885 LOAD: AVG 0.119126 MAX 0.162542 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17885 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17885 PRESSURE: 6877000 -161.198 -161.232 268.793 -161.232 -285.468 -55.5108 268.793 -55.5114 -7.66356 GPRESSURE: 6877000 -143.269 -209.574 237.246 -208.62 -205.869 -42.8734 247.425 -92.7985 5.26397 PRESSAVG: 6877000 14.2945 -0.55423 21.9041 -0.554195 11.572 -9.54791 21.9041 -9.5479 -9.02106 GPRESSAVG: 6877000 14.3311 -1.05584 22.0481 -0.472485 11.6577 -8.96192 21.5136 -9.29749 -8.98579 TIMING: 6877000 CPU: 17883.3, 0.00258262/step Wall: 17883.3, 0.00258262/step, 2.24043 hours remaining, 211.042969 MB of memory in use. ENERGY: 6877000 619.3100 1786.4870 1735.4807 102.3749 -212333.7359 18211.3186 0.0000 0.0000 34136.8913 -155741.8733 296.0528 -189878.7647 -155648.7667 299.3965 -151.4429 -114.6247 563560.6006 5.6151 5.6677 PRESSURE: 6878000 20.5977 20.9879 33.3735 20.988 -231.641 154.369 33.3737 154.368 153.454 GPRESSURE: 6878000 48.2699 -11.6789 -70.0671 59.3979 -180.431 135.115 7.97009 187.641 165.479 PRESSAVG: 6878000 2.17701 -5.63711 -5.8994 -5.63706 -21.8687 8.1501 -5.89939 8.15014 16.4132 GPRESSAVG: 6878000 1.77519 -5.33126 -5.98841 -5.44894 -21.7555 8.08729 -5.4883 7.91208 16.3708 TIMING: 6878000 CPU: 17885.9, 0.0025681/step Wall: 17885.9, 0.0025681/step, 2.22711 hours remaining, 211.042969 MB of memory in use. ENERGY: 6878000 580.8956 1828.3204 1754.9257 110.7993 -213050.9107 18422.7064 0.0000 0.0000 34160.1507 -156193.1127 296.2545 -190353.2634 -156103.5670 297.3277 -19.1965 11.1059 560168.7655 -1.0928 -1.2031 PRESSURE: 6879000 -189.717 167.276 33.384 167.275 18.8802 92.6057 33.3861 92.6065 11.9272 GPRESSURE: 6879000 -195.85 137.84 52.5001 133.423 74.6997 87.7747 -19.1182 91.8499 71.1726 PRESSAVG: 6879000 -42.889 7.92675 -23.9779 7.92676 32.8952 16.1524 -23.9779 16.1525 6.69342 GPRESSAVG: 6879000 -42.671 8.04209 -24.0041 7.64506 32.596 15.7839 -24.115 16.6057 6.64689 TIMING: 6879000 CPU: 17888.4, 0.00256624/step Wall: 17888.4, 0.00256624/step, 2.22479 hours remaining, 211.042969 MB of memory in use. ENERGY: 6879000 608.4456 1731.7529 1719.6853 100.0825 -212935.5881 18572.6588 0.0000 0.0000 34387.7983 -155815.1648 298.2288 -190202.9631 -155727.4682 297.8314 -52.9698 -16.6591 561673.3824 -1.1001 -1.1427 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6880000 WRITING COORDINATES TO RESTART FILE AT STEP 6880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6880000 -34.5442 -44.3357 -12.1659 -44.3354 330.924 -86.9807 -12.166 -86.981 -80.2421 GPRESSURE: 6880000 11.7197 -56.5969 22.312 -1.45773 355.918 -23.5165 -34.4979 -57.5113 -56.9964 PRESSAVG: 6880000 -6.70526 6.93225 6.63146 6.93226 -0.980345 32.4129 6.63147 32.4129 20.736 GPRESSAVG: 6880000 -6.76026 6.41359 6.46865 6.8792 -1.0322 32.4021 6.41966 32.6868 20.9401 TIMING: 6880000 CPU: 17891.2, 0.00274018/step Wall: 17891.2, 0.00274018/step, 2.37482 hours remaining, 211.167969 MB of memory 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 601.6807 1786.1827 1733.4920 98.5297 -212718.9429 18324.3907 0.0000 0.0000 34280.7630 -155893.9042 297.3006 -190174.6672 -155801.0595 297.8378 72.0459 103.5472 559740.5886 4.3501 4.3825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6880000 WRITING VELOCITIES TO RESTART FILE AT STEP 6880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17895.3 LDB: ============== END OF LOAD BALANCING =============== 17895.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17895.3 LDB: ============= START OF LOAD BALANCING ============== 17895.5 LDB: Largest compute 5841 load 0.023731 is 19.9% of average load 0.119170 LDB: Average compute 0.001335 is 1.1% of average load 0.119170 LDB: TIME 17895.5 LOAD: AVG 0.11917 MAX 0.16479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.609 MB LDB: TIME 17895.5 LOAD: AVG 0.11917 MAX 0.16479 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.812 MB LDB: TIME 17895.5 LOAD: AVG 0.11917 MAX 0.16479 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.812 MB LDB: ============== END OF LOAD BALANCING =============== 17895.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17895.5 PRESSURE: 6881000 -30.7755 30.9282 61.1843 30.9281 -336.718 -74.6769 61.1855 -74.6778 -120.088 GPRESSURE: 6881000 20.2705 -18.6645 80.9808 59.6286 -340.615 -103.867 60.8875 -25.5967 -67.5923 PRESSAVG: 6881000 -1.47749 -3.25477 -9.94009 -3.25477 -2.87411 23.7452 -9.9401 23.7452 7.23463 GPRESSAVG: 6881000 -1.61575 -2.82105 -9.99702 -3.31485 -2.66148 23.6423 -9.47064 23.7494 7.15366 TIMING: 6881000 CPU: 17893.8, 0.00265415/step Wall: 17893.8, 0.00265415/step, 2.29953 hours remaining, 210.847656 MB of memory in use. ENERGY: 6881000 602.9779 1795.5603 1709.5769 99.9591 -212944.7229 18377.8324 0.0000 0.0000 34367.6708 -155991.1455 298.0543 -190358.8163 -155903.2630 297.8202 -162.5272 -129.3123 563465.5061 0.9610 0.9588 PRESSURE: 6882000 75.4478 0.258542 45.2221 0.259439 6.05938 80.658 45.223 80.6586 -79.9676 GPRESSURE: 6882000 78.0688 84.1264 83.7891 18.3072 5.4396 13.2377 36.7053 41.7501 8.76162 PRESSAVG: 6882000 15.2189 -1.41125 -7.051 -1.41129 8.50392 19.383 -7.05101 19.383 -5.68275 GPRESSAVG: 6882000 15.3812 -1.76576 -6.97737 -1.19307 8.40379 19.6537 -6.97619 19.4827 -5.67164 TIMING: 6882000 CPU: 17896.4, 0.002578/step Wall: 17896.4, 0.002578/step, 2.23284 hours remaining, 210.847656 MB of memory in use. ENERGY: 6882000 601.9698 1821.5769 1727.8870 100.4161 -212721.3609 18192.7097 0.0000 0.0000 34611.8865 -155664.9149 300.1722 -190276.8015 -155572.3938 297.6854 0.5132 30.7567 560472.3184 6.0134 6.0378 PRESSURE: 6883000 174.64 -112.328 90.3326 -112.328 137.264 0.312842 90.3325 0.312967 550.718 GPRESSURE: 6883000 246.803 -117.866 49.6865 -164.704 202.309 -20.8044 75.8194 78.616 502.709 PRESSAVG: 6883000 7.43807 -19.2163 11.985 -19.2163 11.6369 -18.0386 11.985 -18.0386 8.56246 GPRESSAVG: 6883000 7.48412 -19.0327 11.5264 -19.2056 11.7226 -17.799 11.9554 -17.7676 8.30634 TIMING: 6883000 CPU: 17899, 0.00256224/step Wall: 17899, 0.00256224/step, 2.21847 hours remaining, 210.847656 MB of memory in use. ENERGY: 6883000 600.6057 1816.0925 1724.6277 100.4171 -212920.7444 18605.3586 0.0000 0.0000 34739.1003 -155334.5425 301.2755 -190073.6429 -155240.2882 298.9521 287.5408 317.2740 560115.6063 9.2125 9.1710 PRESSURE: 6884000 94.6198 129.75 33.5962 129.75 134.283 -117.063 33.5958 -117.061 74.3055 GPRESSURE: 6884000 95.7274 75.6287 1.59365 143.254 151.378 -149.415 156.859 -100.96 156.865 PRESSAVG: 6884000 -2.59038 -15.6035 4.63204 -15.6036 -4.84038 -1.95154 4.63207 -1.95155 22.2334 GPRESSAVG: 6884000 -2.58536 -15.8204 4.7452 -15.7163 -4.92595 -2.18746 4.86202 -2.18988 22.2567 TIMING: 6884000 CPU: 17901.5, 0.00257224/step Wall: 17901.5, 0.00257224/step, 2.22642 hours remaining, 210.847656 MB of memory in use. ENERGY: 6884000 609.2356 1769.0627 1732.3235 108.0159 -212656.6885 18507.1205 0.0000 0.0000 34436.1470 -155494.7833 298.6481 -189930.9303 -155405.0678 299.0920 101.0696 134.6570 564159.7145 4.9342 4.9151 LDB: ============= START OF LOAD BALANCING ============== 17905.6 LDB: ============== END OF LOAD BALANCING =============== 17905.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17905.6 LDB: ============= START OF LOAD BALANCING ============== 17905.8 LDB: Largest compute 5841 load 0.023832 is 20.0% of average load 0.119224 LDB: Average compute 0.001335 is 1.1% of average load 0.119224 LDB: TIME 17905.8 LOAD: AVG 0.119224 MAX 0.165936 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.391 MB LDB: TIME 17905.8 LOAD: AVG 0.119224 MAX 0.165936 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.391 MB LDB: TIME 17905.8 LOAD: AVG 0.119224 MAX 0.165936 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17905.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17905.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6885000 WRITING COORDINATES TO RESTART FILE AT STEP 6885000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6885000 -82.5456 27.7953 22.0144 27.7947 3.06412 -21.0921 22.0148 -21.0921 -117.654 GPRESSURE: 6885000 -58.7592 -37.1365 55.3942 -14.0289 15.8285 -14.8328 -25.8194 85.9951 -64.2636 PRESSAVG: 6885000 -15.8489 -22.8484 -10.0621 -22.8484 36.8209 -13.5836 -10.0621 -13.5836 -16.9277 GPRESSAVG: 6885000 -15.929 -23.2205 -10.1395 -22.5047 37.1334 -13.39 -10.3207 -13.6224 -16.7537 TIMING: 6885000 CPU: 17904.1, 0.00261013/step Wall: 17904.1, 0.00261013/step, 2.25849 hours remaining, 211.625000 MB of memory in use. ENERGY: 6885000 565.0885 1747.9142 1755.9162 107.9305 -212011.2952 18192.2377 0.0000 0.0000 34324.7805 -155317.4275 297.6823 -189642.2080 -155221.6580 299.1457 -65.7117 -35.7315 564452.3651 1.3481 1.4836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6885000 WRITING VELOCITIES TO RESTART FILE AT STEP 6885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6886000 -112.462 -43.9743 239.409 -43.9742 -65.6719 -117.009 239.408 -117.009 -23.2134 GPRESSURE: 6886000 -39.1398 -77.7659 174.444 -6.38441 -66.3707 -114.538 242.683 -85.7951 2.24235 PRESSAVG: 6886000 -0.562286 10.4437 4.6665 10.4437 -10.3974 -0.59332 4.66649 -0.593365 9.70163 GPRESSAVG: 6886000 -0.600209 10.7641 4.82328 10.0486 -10.3399 -0.443661 4.66591 -0.400611 9.71589 TIMING: 6886000 CPU: 17906.7, 0.00257079/step Wall: 17906.7, 0.00257079/step, 2.22374 hours remaining, 211.625000 MB of memory in use. ENERGY: 6886000 620.1709 1809.8730 1724.5502 105.3289 -211929.9231 18077.1668 0.0000 0.0000 34407.4807 -155185.3527 298.3995 -189592.8333 -155090.0519 299.2148 -67.1158 -34.4227 562822.9902 -0.4193 -0.4081 PRESSURE: 6887000 -219.547 -134.038 40.2841 -134.037 -414.557 -75.7235 40.285 -75.725 -168.672 GPRESSURE: 6887000 -203.359 -157.606 -29.026 -132.967 -415.075 -94.255 150.177 -84.5604 -90.6018 PRESSAVG: 6887000 18.6595 -29.5567 11.5402 -29.5566 -3.09274 0.00928658 11.5402 0.0092823 -18.9657 GPRESSAVG: 6887000 18.7008 -29.7029 11.9192 -29.4496 -3.02781 -0.365266 11.5696 0.200517 -18.8146 TIMING: 6887000 CPU: 17909.3, 0.00257134/step Wall: 17909.3, 0.00257134/step, 2.22349 hours remaining, 211.625000 MB of memory in use. ENERGY: 6887000 615.8895 1857.7870 1734.2614 102.1132 -212010.8386 17827.6635 0.0000 0.0000 34427.4172 -155445.7068 298.5724 -189873.1241 -155355.5470 299.1370 -267.5923 -236.3451 562449.9905 -1.1330 -1.0472 PRESSURE: 6888000 -136.649 23.624 65.5009 23.6232 -84.9278 -171.559 65.5012 -171.559 -53.093 GPRESSURE: 6888000 -83.8489 -32.1694 61.8758 48.7363 -25.0878 -192.036 14.1331 -155.836 -69.0651 PRESSAVG: 6888000 30.2836 -6.85685 20.5279 -6.85685 -22.9822 1.18177 20.5279 1.18174 8.69061 GPRESSAVG: 6888000 30.0065 -6.32431 20.1837 -7.22751 -22.8643 0.642664 20.717 1.23766 8.49411 TIMING: 6888000 CPU: 17911.9, 0.00257449/step Wall: 17911.9, 0.00257449/step, 2.2255 hours remaining, 211.625000 MB of memory in use. ENERGY: 6888000 582.0240 1781.3048 1736.6108 109.2735 -212725.2223 18273.0067 0.0000 0.0000 34669.3974 -155573.6049 300.6710 -190243.0024 -155487.0238 298.7038 -91.5566 -59.3339 561630.9449 5.3307 5.2121 LDB: ============= START OF LOAD BALANCING ============== 17915.9 LDB: ============== END OF LOAD BALANCING =============== 17915.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17915.9 LDB: ============= START OF LOAD BALANCING ============== 17916.2 LDB: Largest compute 5841 load 0.022527 is 18.9% of average load 0.119177 LDB: Average compute 0.001332 is 1.1% of average load 0.119177 LDB: TIME 17916.2 LOAD: AVG 0.119177 MAX 0.163832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 17916.2 LOAD: AVG 0.119177 MAX 0.163832 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 17916.2 LOAD: AVG 0.119177 MAX 0.163832 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 17916.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17916.2 PRESSURE: 6889000 42.2451 -98.6648 64.3819 -98.6654 133.078 86.7891 64.3818 86.787 199.258 GPRESSURE: 6889000 40.0328 -186.799 134.31 -52.2445 165.112 104.927 64.9511 79.1683 273.888 PRESSAVG: 6889000 -9.76883 2.52096 -19.2416 2.52097 1.86007 19.6012 -19.2416 19.6012 -3.73041 GPRESSAVG: 6889000 -9.67628 1.91676 -19.2063 3.08993 1.7054 20.1752 -19.2813 19.7927 -3.63906 TIMING: 6889000 CPU: 17914.4, 0.00257521/step Wall: 17914.4, 0.00257521/step, 2.22541 hours remaining, 210.847656 MB of memory in use. ENERGY: 6889000 589.7328 1801.5381 1734.1586 84.9479 -212652.3569 18369.3324 0.0000 0.0000 34545.4927 -155527.1545 299.5964 -190072.6472 -155435.2523 298.5433 124.8605 159.6778 561980.9159 -3.8797 -3.8700 PRESSURE: 6890000 298.905 -68.1426 -140.507 -68.1416 275.531 -44.4313 -140.505 -44.4299 -47.9215 GPRESSURE: 6890000 337.578 -56.326 -165.208 -57.9806 328.377 1.24717 -31.8005 -27.9581 -44.0248 PRESSAVG: 6890000 -11.8269 -16.8324 1.0386 -16.8324 15.5565 -0.540995 1.03858 -0.540982 11.1873 GPRESSAVG: 6890000 -11.8482 -16.9915 1.2632 -17.1642 15.7862 -0.861693 1.00072 -0.992656 11.2941 TIMING: 6890000 CPU: 17917, 0.002559/step Wall: 17917, 0.002559/step, 2.21069 hours remaining, 210.847656 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: 6890000 614.1062 1777.1597 1707.6554 102.8328 -212685.9453 18495.0566 0.0000 0.0000 34620.2412 -155368.8934 300.2447 -189989.1345 -155276.2290 298.8923 175.5050 207.3102 560407.3472 4.9723 5.0774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6890000 WRITING COORDINATES TO DCD FILE MD.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 71.8766 -183.617 -9.80623 -183.616 -145.995 -137.977 -9.80643 -137.976 72.2764 GPRESSURE: 6891000 50.6124 -33.7622 -16.6811 -180.477 -55.2828 -139.868 35.3803 -87.5863 98.4718 PRESSAVG: 6891000 14.7603 -3.72567 -20.8295 -3.72568 -10.1089 10.0993 -20.8295 10.0993 14.6403 GPRESSAVG: 6891000 15.019 -2.75155 -21.3571 -4.16449 -10.2819 10.2262 -20.5653 10.2426 14.4734 TIMING: 6891000 CPU: 17919.6, 0.00258299/step Wall: 17919.6, 0.00258299/step, 2.2307 hours remaining, 210.847656 MB of memory in use. ENERGY: 6891000 618.4478 1780.0031 1739.4594 107.1915 -212248.0200 18382.6411 0.0000 0.0000 34615.1801 -155005.0970 300.2008 -189620.2770 -154908.5755 299.2393 -0.6141 31.2671 561213.2740 6.4306 6.4035 PRESSURE: 6892000 -11.6935 -55.9601 -101.144 -55.9605 72.3895 -111.788 -101.145 -111.787 64.7183 GPRESSURE: 6892000 2.00035 -79.306 -64.5098 -9.8811 109.69 -292.031 -82.9191 -34.221 112.454 PRESSAVG: 6892000 -12.6966 -10.7019 41.7764 -10.7019 -27.1821 -19.8259 41.7764 -19.8259 40.5098 GPRESSAVG: 6892000 -12.8539 -11.7116 41.8472 -10.3655 -27.0856 -20.1363 41.7739 -19.7623 40.5342 TIMING: 6892000 CPU: 17922.1, 0.00256309/step Wall: 17922.1, 0.00256309/step, 2.2128 hours remaining, 210.847656 MB of memory in use. ENERGY: 6892000 574.4770 1799.8327 1721.8570 96.4392 -212639.3552 18466.7599 0.0000 0.0000 34452.5904 -155527.3990 298.7907 -189979.9894 -155431.1507 299.5700 41.8048 74.7148 561588.5666 0.2103 0.1982 LDB: ============= START OF LOAD BALANCING ============== 17926.2 LDB: ============== END OF LOAD BALANCING =============== 17926.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17926.2 LDB: ============= START OF LOAD BALANCING ============== 17926.4 LDB: Largest compute 5841 load 0.023558 is 19.7% of average load 0.119297 LDB: Average compute 0.001338 is 1.1% of average load 0.119297 LDB: TIME 17926.4 LOAD: AVG 0.119297 MAX 0.166454 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 17926.4 LOAD: AVG 0.119297 MAX 0.166454 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: TIME 17926.4 LOAD: AVG 0.119297 MAX 0.166454 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17926.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17926.4 PRESSURE: 6893000 -98.4332 7.87663 -39.6266 7.87597 337.823 -59.426 -39.628 -59.4276 -56.8354 GPRESSURE: 6893000 -102.016 -27.4879 -41.4343 27.2479 393.458 -14.1009 -78.7794 -89.6653 -7.6637 PRESSAVG: 6893000 -52.6424 -14.1074 39.5609 -14.1075 21.9561 -2.47825 39.5609 -2.47826 24.7629 GPRESSAVG: 6893000 -52.5951 -13.5502 39.539 -14.3122 22.0318 -2.22697 39.1865 -2.56353 24.5508 TIMING: 6893000 CPU: 17924.7, 0.00258361/step Wall: 17924.7, 0.00258361/step, 2.2298 hours remaining, 211.613281 MB of memory in use. ENERGY: 6893000 628.5233 1749.1762 1743.8565 98.1074 -212886.4389 18417.0744 0.0000 0.0000 34618.1305 -155631.5705 300.2264 -190249.7010 -155542.1835 298.7352 60.8514 94.5928 561408.5973 -1.9745 -2.0042 PRESSURE: 6894000 16.5681 -14.922 -71.9208 -14.9218 127.261 126.96 -71.9215 126.96 -167.608 GPRESSURE: 6894000 77.7593 20.9901 -110.916 -8.05432 106.909 130.448 -50.475 87.1304 -108.281 PRESSAVG: 6894000 -19.511 -31.6304 -12.4511 -31.6304 5.3193 26.4316 -12.4511 26.4316 9.38012 GPRESSAVG: 6894000 -19.6522 -31.5111 -11.6385 -31.4327 5.43845 26.1059 -12.2958 26.5315 9.57707 TIMING: 6894000 CPU: 17927.3, 0.00257057/step Wall: 17927.3, 0.00257057/step, 2.21783 hours remaining, 211.683594 MB of memory in use. ENERGY: 6894000 607.1388 1749.1544 1745.5879 98.7858 -212364.0748 18209.6789 0.0000 0.0000 34382.6544 -155571.0746 298.1842 -189953.7290 -155469.9474 298.4574 -7.9264 25.4624 561542.4840 -1.6039 -1.5456 PRESSURE: 6895000 47.0338 45.6864 181.804 45.6864 -96.4814 -211.952 181.805 -211.953 -91.6728 GPRESSURE: 6895000 79.536 40.5845 163.586 16.7525 -86.3753 -219.409 243.427 -177.752 -33.2654 PRESSAVG: 6895000 0.328309 21.0419 12.0798 21.0419 -6.0893 8.70633 12.0798 8.70631 -2.95616 GPRESSAVG: 6895000 0.362613 21.2732 11.0219 20.9333 -6.13142 9.07708 11.9665 8.52791 -3.0573 TIMING: 6895000 CPU: 17929.9, 0.00255832/step Wall: 17929.9, 0.00255832/step, 2.20655 hours remaining, 211.683594 MB of memory in use. ENERGY: 6895000 569.1483 1765.1429 1720.8800 114.7354 -212397.6085 18196.6166 0.0000 0.0000 34665.5007 -155365.5845 300.6372 -190031.0852 -155270.6705 299.2360 -47.0401 -13.3682 562078.0841 -2.9057 -2.9420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6895000 WRITING COORDINATES TO DCD FILE MD.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 96.4534 -10.2722 133.808 -10.2727 54.257 208.893 133.808 208.891 88.3489 GPRESSURE: 6896000 106.443 59.3014 174.486 -127.197 101.388 224.298 112.003 290.112 137.755 PRESSAVG: 6896000 -2.46846 3.6362 46.0395 3.63619 12.7082 -2.67252 46.0395 -2.67245 -9.3334 GPRESSAVG: 6896000 -2.48441 3.49873 46.4283 3.87275 12.6415 -2.79962 46.038 -2.32466 -8.89419 TIMING: 6896000 CPU: 17932.5, 0.0026322/step Wall: 17932.5, 0.0026322/step, 2.26954 hours remaining, 211.683594 MB of memory in use. ENERGY: 6896000 607.7422 1841.5724 1723.4764 92.1254 -212604.3872 18461.9652 0.0000 0.0000 34671.2817 -155206.2238 300.6873 -189877.5055 -155108.3262 299.5916 79.6864 115.1955 561370.6321 0.3021 0.4210 LDB: ============= START OF LOAD BALANCING ============== 17936.5 LDB: ============== END OF LOAD BALANCING =============== 17936.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17936.5 LDB: ============= START OF LOAD BALANCING ============== 17936.8 LDB: Largest compute 5841 load 0.023161 is 19.4% of average load 0.119217 LDB: Average compute 0.001339 is 1.1% of average load 0.119217 LDB: TIME 17936.8 LOAD: AVG 0.119217 MAX 0.16241 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.449 MB LDB: TIME 17936.8 LOAD: AVG 0.119217 MAX 0.16241 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.52 MB LDB: TIME 17936.8 LOAD: AVG 0.119217 MAX 0.16241 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.52 MB LDB: ============== END OF LOAD BALANCING =============== 17936.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17936.8 PRESSURE: 6897000 -116.78 56.4427 10.7212 56.4427 -199.513 91.1467 10.7192 91.1474 -189.393 GPRESSURE: 6897000 -94.7677 40.8112 15.0265 68.0498 -167.555 85.2509 -107.254 42.2635 -155.062 PRESSAVG: 6897000 -23.387 -8.88711 36.2574 -8.88714 -4.95159 -9.71512 36.2574 -9.7151 40.12 GPRESSAVG: 6897000 -23.3059 -8.64294 36.158 -9.24838 -4.76679 -9.77676 36.3431 -9.79958 40.1196 TIMING: 6897000 CPU: 17935.1, 0.00258523/step Wall: 17935.1, 0.00258523/step, 2.22832 hours remaining, 211.988281 MB of memory in use. ENERGY: 6897000 611.4856 1777.0049 1728.1189 104.9506 -212103.0720 17991.3777 0.0000 0.0000 34626.4436 -155263.6908 300.2985 -189890.1344 -155166.2740 299.6364 -168.5620 -139.1282 563091.4272 3.9272 4.0157 PRESSURE: 6898000 -132.496 120.195 -28.1089 120.195 -165.361 -73.7485 -28.1096 -73.7483 -51.0661 GPRESSURE: 6898000 -100.465 37.8125 -11.597 128.717 -137.316 -88.8484 -63.5549 -110.051 -9.76152 PRESSAVG: 6898000 5.55318 -5.13215 2.71322 -5.13217 25.1835 -0.481901 2.71323 -0.481868 -28.0895 GPRESSAVG: 6898000 5.41695 -5.30893 2.85786 -4.63171 25.5355 -0.00848862 2.59341 -0.75398 -28.213 TIMING: 6898000 CPU: 17937.6, 0.00257153/step Wall: 17937.6, 0.00257153/step, 2.21581 hours remaining, 211.988281 MB of memory in use. ENERGY: 6898000 600.8882 1816.0712 1738.8075 106.6776 -211950.3132 17972.2411 0.0000 0.0000 34372.3679 -155343.2598 298.0950 -189715.6277 -155257.6580 299.1544 -116.3078 -82.5142 563283.5298 0.8824 0.9131 PRESSURE: 6899000 -13.7632 -129.644 -46.1534 -129.643 35.1613 -68.7837 -46.1528 -68.7841 40.2478 GPRESSURE: 6899000 18.9028 -140.63 -53.8566 -134.248 59.144 -194.936 35.3356 59.8449 97.7328 PRESSAVG: 6899000 -17.7127 10.0513 -2.79535 10.0513 1.59353 8.62033 -2.79535 8.62037 33.0506 GPRESSAVG: 6899000 -17.4226 9.85948 -2.60638 9.78704 1.64389 8.18256 -2.73813 8.38829 32.6675 TIMING: 6899000 CPU: 17940.2, 0.0025735/step Wall: 17940.2, 0.0025735/step, 2.21679 hours remaining, 211.988281 MB of memory in use. ENERGY: 6899000 592.0067 1755.5033 1733.4738 84.8565 -212310.4477 18413.5351 0.0000 0.0000 34644.9604 -155086.1118 300.4591 -189731.0722 -154992.6726 299.0580 20.5486 58.5932 561364.4267 5.6438 5.6296 PRESSURE: 6900000 -93.1251 -97.4816 -6.42498 -97.4819 49.5959 -23.6348 -6.42474 -23.6353 7.1861 GPRESSURE: 6900000 -1.37003 -118.549 14.761 -99.1752 64.7303 22.0141 -10.5551 -51.8794 2.91796 PRESSAVG: 6900000 -14.0955 -15.3072 -7.26619 -15.3073 16.9023 3.59767 -7.26618 3.59771 1.89757 GPRESSAVG: 6900000 -14.1694 -15.0962 -7.31365 -15.3501 16.5871 3.8538 -7.49361 3.46489 2.27732 TIMING: 6900000 CPU: 17942.8, 0.00257201/step Wall: 17942.8, 0.00257201/step, 2.21479 hours remaining, 211.988281 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: 6900000 593.6486 1772.0675 1735.6740 106.1700 -212099.9543 18304.5664 0.0000 0.0000 34632.9131 -154954.9147 300.3546 -189587.8278 -154856.7922 300.6015 -12.1144 22.0928 562151.9796 1.5681 1.5650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6900000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 17946.9 LDB: ============== END OF LOAD BALANCING =============== 17946.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17946.9 LDB: ============= START OF LOAD BALANCING ============== 17947.1 LDB: Largest compute 5840 load 0.022931 is 19.2% of average load 0.119122 LDB: Average compute 0.001334 is 1.1% of average load 0.119122 LDB: TIME 17947.1 LOAD: AVG 0.119122 MAX 0.161532 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.242 MB LDB: TIME 17947.1 LOAD: AVG 0.119122 MAX 0.161532 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: TIME 17947.1 LOAD: AVG 0.119122 MAX 0.161532 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.242 MB LDB: ============== END OF LOAD BALANCING =============== 17947.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17947.1 PRESSURE: 6901000 -98.9071 -173.179 81.2221 -173.179 -69.4853 -41.6405 81.222 -41.64 31.9344 GPRESSURE: 6901000 -4.80571 -294.48 93.2559 -202.265 -76.4228 -116.08 16.9544 -42.0292 33.5639 PRESSAVG: 6901000 -15.0891 30.9021 8.27123 30.9021 -10.2878 18.2046 8.27122 18.2045 23.2078 GPRESSAVG: 6901000 -15.3504 30.8624 8.54387 30.823 -9.96385 17.9024 8.55367 18.6402 23.0359 TIMING: 6901000 CPU: 17945.4, 0.0026038/step Wall: 17945.4, 0.0026038/step, 2.24144 hours remaining, 213.156250 MB of memory in use. ENERGY: 6901000 618.5307 1748.5745 1747.2138 105.2965 -211822.8013 18118.7592 0.0000 0.0000 34418.1441 -155066.2825 298.4920 -189484.4266 -154972.5811 300.4740 -45.4860 -15.8882 561302.5618 -0.7230 -0.7594 PRESSURE: 6902000 -8.69076 -105.601 -121.433 -105.601 -199.282 -81.2922 -121.433 -81.2904 -133.071 GPRESSURE: 6902000 5.38536 -6.47162 -79.0567 -109.693 -140.12 -77.002 -115.084 -89.7254 -95.5821 PRESSAVG: 6902000 1.0238 1.99617 5.98137 1.99612 -3.7 -3.37969 5.98133 -3.37965 -18.349 GPRESSAVG: 6902000 1.20905 2.31228 6.04567 2.23578 -3.7396 -3.3064 5.74893 -3.42106 -18.5587 TIMING: 6902000 CPU: 17948, 0.00256161/step Wall: 17948, 0.00256161/step, 2.20441 hours remaining, 213.355469 MB of memory in use. ENERGY: 6902000 548.9080 1793.8792 1732.0594 103.0596 -212314.7174 18045.9733 0.0000 0.0000 34740.0415 -155350.7963 301.2837 -190090.8379 -155254.2966 299.2741 -113.6814 -76.7723 560230.4140 -7.0084 -7.0298 PRESSURE: 6903000 -118.873 -18.9012 -44.0691 -18.8995 -56.2639 -55.1742 -44.0689 -55.1722 119.039 GPRESSURE: 6903000 -76.3476 20.2823 -46.5407 -20.4389 -1.70134 -210.051 -134.303 1.77988 112.952 PRESSAVG: 6903000 -11.1825 5.69544 1.6326 5.69545 -15.8934 4.29955 1.63262 4.29951 11.4888 GPRESSAVG: 6903000 -11.4338 5.42032 1.84604 5.7428 -15.691 4.39275 1.755 4.24358 11.6949 TIMING: 6903000 CPU: 17950.5, 0.00256098/step Wall: 17950.5, 0.00256098/step, 2.20315 hours remaining, 213.355469 MB of memory in use. ENERGY: 6903000 589.0145 1817.1246 1716.4268 107.3445 -212383.4055 18392.8397 0.0000 0.0000 34724.8101 -155035.8451 301.1516 -189760.6553 -154942.3108 299.7748 -18.6995 11.6343 564327.3488 -5.1957 -5.1433 PRESSURE: 6904000 -176.045 -61.5819 68.2008 -61.5821 -38.9444 130.864 68.202 130.863 -169.724 GPRESSURE: 6904000 -122.899 -47.3224 -64.4683 -167.985 -46.2739 92.2015 87.9628 100.77 -120.872 PRESSAVG: 6904000 0.0839606 -1.25964 13.6768 -1.25967 21.3242 -20.6336 13.6768 -20.6337 -12.6717 GPRESSAVG: 6904000 0.494301 -1.68046 13.1918 -1.50409 21.0797 -20.298 14.1991 -20.8733 -12.79 TIMING: 6904000 CPU: 17953.1, 0.00256662/step Wall: 17953.1, 0.00256662/step, 2.20729 hours remaining, 213.355469 MB of memory in use. ENERGY: 6904000 621.9534 1794.6298 1718.5961 110.3353 -212293.2443 18086.2386 0.0000 0.0000 34500.5941 -155460.8968 299.2070 -189961.4910 -155377.6293 299.4610 -128.2377 -96.6817 561391.0505 2.9121 2.9280 LDB: ============= START OF LOAD BALANCING ============== 17957.1 LDB: ============== END OF LOAD BALANCING =============== 17957.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17957.1 LDB: ============= START OF LOAD BALANCING ============== 17957.4 LDB: Largest compute 5841 load 0.024046 is 20.2% of average load 0.119177 LDB: Average compute 0.001336 is 1.1% of average load 0.119177 LDB: TIME 17957.4 LOAD: AVG 0.119177 MAX 0.161199 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.625 MB LDB: TIME 17957.4 LOAD: AVG 0.119177 MAX 0.161199 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 17957.4 LOAD: AVG 0.119177 MAX 0.161199 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17957.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17957.4 PRESSURE: 6905000 -104.422 -111.944 -68.9022 -111.945 -323.976 36.0022 -68.9011 36.0022 -182.101 GPRESSURE: 6905000 -35.9885 -104.866 -61.9633 -106.429 -339.609 57.5387 -36.5399 22.7089 -123.797 PRESSAVG: 6905000 -25.2824 -13.7733 11.3517 -13.7733 -1.02207 -6.98454 11.3518 -6.98452 12.7403 GPRESSAVG: 6905000 -25.5788 -13.671 11.8538 -13.9491 -1.06817 -7.26724 11.3307 -7.07031 13.0638 TIMING: 6905000 CPU: 17955.7, 0.00257634/step Wall: 17955.7, 0.00257634/step, 2.21494 hours remaining, 211.808594 MB of memory in use. ENERGY: 6905000 610.4624 1808.3951 1735.1212 94.0986 -212570.7536 18122.3361 0.0000 0.0000 34341.7835 -155858.5568 297.8298 -190200.3403 -155776.8474 297.8451 -203.4998 -166.4649 560849.5068 -4.5214 -4.5277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6905000 WRITING COORDINATES TO DCD FILE MD.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 25.2294 -10.461 197.555 -10.4596 -183.952 -35.7119 197.556 -35.7105 -21.2101 GPRESSURE: 6906000 31.6996 -23.7246 187.427 19.2933 -136.256 -49.2397 133.971 -40.1155 29.2331 PRESSAVG: 6906000 21.9686 -3.57204 -27.2797 -3.57202 -28.561 -9.1385 -27.2797 -9.13854 -0.714366 GPRESSAVG: 6906000 21.9185 -3.51489 -27.2637 -3.76471 -28.3368 -9.2961 -27.2037 -9.33642 -0.663481 TIMING: 6906000 CPU: 17958.2, 0.0025843/step Wall: 17958.2, 0.0025843/step, 2.22106 hours remaining, 212.007812 MB of memory in use. ENERGY: 6906000 585.9653 1718.0191 1720.2916 99.9066 -212812.2844 18363.7197 0.0000 0.0000 34317.9720 -156006.4102 297.6232 -190324.3821 -155910.4508 297.0253 -59.9775 -25.1078 560603.2544 -2.4356 -2.3606 PRESSURE: 6907000 81.7228 -27.9613 -42.1491 -27.9619 50.0657 110.595 -42.1498 110.593 13.7816 GPRESSURE: 6907000 92.9387 -30.9511 -115.932 -34.4365 171.194 105.46 39.0998 106.723 3.84752 PRESSAVG: 6907000 6.90594 -20.1341 -12.2554 -20.1341 -1.60958 -2.8226 -12.2554 -2.82262 -6.00965 GPRESSAVG: 6907000 6.73837 -20.1785 -12.3574 -19.8587 -1.50599 -3.41369 -11.8424 -2.20005 -6.39516 TIMING: 6907000 CPU: 17960.8, 0.00257032/step Wall: 17960.8, 0.00257032/step, 2.20834 hours remaining, 212.007812 MB of memory in use. ENERGY: 6907000 611.2496 1751.7679 1721.2518 99.8657 -212591.1677 18355.9733 0.0000 0.0000 34443.8867 -155607.1727 298.7152 -190051.0594 -155511.3982 297.4540 48.5234 89.3266 560591.3064 -0.2378 -0.3876 PRESSURE: 6908000 143.999 88.4541 -130.393 88.4544 -27.5563 -13.1263 -130.394 -13.1277 19.7128 GPRESSURE: 6908000 138.413 126.244 -55.6564 101.754 6.355 -127.143 -217.396 -1.11362 91.9273 PRESSAVG: 6908000 12.3934 -6.43641 -4.23732 -6.43642 3.82233 -40.1626 -4.23728 -40.1627 -8.41452 GPRESSAVG: 6908000 12.3232 -6.4387 -4.34817 -6.4438 3.32493 -40.0874 -4.76036 -39.9192 -7.90045 TIMING: 6908000 CPU: 17963.4, 0.00256801/step Wall: 17963.4, 0.00256801/step, 2.20563 hours remaining, 212.007812 MB of memory in use. ENERGY: 6908000 631.5415 1787.5100 1723.5670 91.8486 -212788.1488 18385.0165 0.0000 0.0000 34355.0501 -155813.6151 297.9448 -190168.6652 -155720.4597 298.4057 45.3852 78.8984 558614.4517 2.6004 2.5825 LDB: ============= START OF LOAD BALANCING ============== 17967.4 LDB: ============== END OF LOAD BALANCING =============== 17967.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17967.4 LDB: ============= START OF LOAD BALANCING ============== 17967.7 LDB: Largest compute 5841 load 0.023428 is 19.7% of average load 0.119214 LDB: Average compute 0.001325 is 1.1% of average load 0.119214 LDB: TIME 17967.7 LOAD: AVG 0.119214 MAX 0.164584 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 17967.7 LOAD: AVG 0.119214 MAX 0.164584 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 17967.7 LOAD: AVG 0.119214 MAX 0.164584 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 17967.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17967.7 PRESSURE: 6909000 67.7494 -200.301 -90.8212 -200.3 -142.412 73.7526 -90.8208 73.7521 -97.5018 GPRESSURE: 6909000 96.5591 -207.718 -67.9428 -90.6069 -128.097 40.6273 -107.062 141.107 -34.9688 PRESSAVG: 6909000 19.3124 -18.0831 -8.0444 -18.0831 -0.25923 19.3024 -8.04437 19.3024 0.765824 GPRESSAVG: 6909000 19.6319 -18.0885 -8.23875 -17.8208 -0.166134 19.4431 -7.4477 18.7017 0.390023 TIMING: 6909000 CPU: 17966, 0.00257933/step Wall: 17966, 0.00257933/step, 2.21464 hours remaining, 211.609375 MB of memory in use. ENERGY: 6909000 616.0501 1831.2841 1743.2487 105.8134 -212480.2937 18242.4842 0.0000 0.0000 34280.4252 -155660.9880 297.2976 -189941.4132 -155562.0262 298.4007 -57.3882 -22.1688 561644.4074 6.6063 6.6186 PRESSURE: 6910000 -165.282 -139.449 102.745 -139.45 -315.867 -27.4882 102.745 -27.4883 152.171 GPRESSURE: 6910000 -121.653 -72.6004 114.421 -162.388 -260.945 19.0357 91.4585 -79.5203 157.531 PRESSAVG: 6910000 12.357 -8.46401 2.48528 -8.46399 -68.4233 5.49734 2.48525 5.49737 44.4775 GPRESSAVG: 6910000 12.4196 -8.54761 2.66273 -8.34586 -68.2843 5.35594 1.93783 5.54401 44.3945 TIMING: 6910000 CPU: 17968.5, 0.00257805/step Wall: 17968.5, 0.00257805/step, 2.21282 hours remaining, 211.808594 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: 6910000 585.8692 1768.5882 1718.2403 96.6608 -212331.4925 18229.6989 0.0000 0.0000 34365.9532 -155566.4820 298.0394 -189932.4352 -155466.9849 298.7052 -109.6596 -75.0223 563813.5022 -3.8629 -3.8234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6910000 WRITING COORDINATES TO DCD FILE MD.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 18.6829 -178.566 50.5681 -178.566 22.6156 80.6457 50.5679 80.6459 77.0015 GPRESSURE: 6911000 61.2527 -107.33 77.8533 -144.401 86.7895 59.4998 69.5866 102.583 75.2284 PRESSAVG: 6911000 -2.80495 -32.4176 -33.2794 -32.4176 22.7255 -10.8693 -33.2793 -10.8693 -10.2362 GPRESSAVG: 6911000 -2.83975 -32.8406 -33.4423 -32.355 22.822 -10.8825 -33.3251 -10.9991 -10.3124 TIMING: 6911000 CPU: 17971.2, 0.0026634/step Wall: 17971.2, 0.0026634/step, 2.28534 hours remaining, 211.808594 MB of memory in use. ENERGY: 6911000 565.5199 1762.0909 1722.9792 96.5384 -212677.9496 18465.5542 0.0000 0.0000 34532.5214 -155532.7456 299.4839 -190065.2670 -155449.8194 298.9184 39.4334 74.4235 562561.0693 3.2281 3.2233 PRESSURE: 6912000 23.7163 -25.782 36.6168 -25.7813 38.4986 -86.9247 36.6173 -86.926 -135.448 GPRESSURE: 6912000 86.4146 -32.4066 73.1705 -3.4026 11.6963 -183.476 66.8201 20.868 -65.8248 PRESSAVG: 6912000 18.2829 21.1779 7.58983 21.1779 -12.3207 -4.46783 7.58983 -4.46785 -4.24247 GPRESSAVG: 6912000 18.1275 21.2273 7.91329 21.057 -12.232 -4.66809 7.52524 -4.27475 -4.16766 TIMING: 6912000 CPU: 17973.8, 0.00255815/step Wall: 17973.8, 0.00255815/step, 2.19433 hours remaining, 211.808594 MB of memory in use. ENERGY: 6912000 596.8995 1774.2203 1741.9728 108.0548 -212539.7791 18422.2378 0.0000 0.0000 34326.6638 -155569.7302 297.6986 -189896.3939 -155472.9086 299.0189 -24.4112 10.7621 562155.4176 0.5733 0.5760 LDB: ============= START OF LOAD BALANCING ============== 17977.8 LDB: ============== END OF LOAD BALANCING =============== 17977.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17977.8 LDB: ============= START OF LOAD BALANCING ============== 17978.1 LDB: Largest compute 5841 load 0.025014 is 21.0% of average load 0.119096 LDB: Average compute 0.001341 is 1.1% of average load 0.119096 LDB: TIME 17978.1 LOAD: AVG 0.119096 MAX 0.164094 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 17978.1 LOAD: AVG 0.119096 MAX 0.164094 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 17978.1 LOAD: AVG 0.119096 MAX 0.164094 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 17978.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17978.1 PRESSURE: 6913000 41.5594 155.85 -40.0307 155.851 242.323 58.1651 -40.0317 58.1648 194.441 GPRESSURE: 6913000 59.9924 141.593 76.1754 150.092 234.241 112.974 -145.306 74.5014 267.362 PRESSAVG: 6913000 -13.5474 3.5045 1.53945 3.5045 7.42813 -35.6847 1.53945 -35.6847 5.11199 GPRESSAVG: 6913000 -13.4611 3.8817 1.14895 3.07965 7.15103 -35.0342 1.59748 -35.5059 5.46694 TIMING: 6913000 CPU: 17976.3, 0.00257418/step Wall: 17976.3, 0.00257418/step, 2.20736 hours remaining, 210.582031 MB of memory in use. ENERGY: 6913000 588.7481 1812.5163 1726.4554 99.4330 -212480.5589 18507.3917 0.0000 0.0000 34399.4239 -155346.5904 298.3296 -189746.0144 -155249.7238 298.6710 159.4413 187.1987 562256.3181 -0.3358 -0.2810 PRESSURE: 6914000 -143.525 -64.645 -118.002 -64.6444 139.605 57.4051 -118.003 57.4031 -140.612 GPRESSURE: 6914000 -89.4109 5.34265 -88.4454 -99.7949 202.719 90.8756 -144.891 -82.328 -152.068 PRESSAVG: 6914000 25.0895 3.79885 14.8929 3.7988 -19.1336 12.4124 14.8928 12.4124 -7.84742 GPRESSAVG: 6914000 25.2197 3.74506 14.7865 4.08383 -18.8536 12.192 15.6231 12.317 -8.4381 TIMING: 6914000 CPU: 17978.9, 0.00256647/step Wall: 17978.9, 0.00256647/step, 2.20003 hours remaining, 210.582031 MB of memory in use. ENERGY: 6914000 611.6534 1796.1674 1700.0168 96.0250 -211802.2548 18112.8630 0.0000 0.0000 34330.4169 -155155.1123 297.7312 -189485.5292 -155064.7466 299.3542 -48.1775 -12.9201 562792.6185 -0.6305 -0.6907 PRESSURE: 6915000 300.081 119.224 33.0377 119.225 100.381 160.838 33.0369 160.84 224.669 GPRESSURE: 6915000 301.115 129.335 -30.2623 119.347 152.449 102.814 113.576 233.91 277.433 PRESSAVG: 6915000 2.54328 7.82712 -12.1947 7.82713 -43.154 26.4334 -12.1947 26.4335 31.5902 GPRESSAVG: 6915000 2.33409 7.69119 -12.1864 7.22373 -43.1508 26.3145 -12.2562 26.8518 32.0453 TIMING: 6915000 CPU: 17981.5, 0.0025642/step Wall: 17981.5, 0.0025642/step, 2.19738 hours remaining, 210.582031 MB of memory in use. ENERGY: 6915000 609.5886 1834.9784 1699.6348 106.0920 -212761.8400 18538.4147 0.0000 0.0000 34394.8185 -155578.3130 298.2897 -189973.1314 -155492.8186 299.4799 208.3770 243.6653 561246.4195 -3.0068 -2.9238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6915000 WRITING COORDINATES TO DCD FILE MD.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 -64.0547 11.8276 -64.8222 11.8277 -256.322 -269.563 -64.8238 -269.562 -189.367 GPRESSURE: 6916000 -19.4117 -81.8436 -15.3247 119.241 -244.405 -207.103 -80.4319 -279.667 -140.41 PRESSAVG: 6916000 26.679 -21.7986 12.5689 -21.7986 -24.3006 0.0865098 12.569 0.086505 7.58198 GPRESSAVG: 6916000 27.0914 -21.7769 12.945 -21.3401 -24.5803 -0.349851 11.9697 -0.0391206 7.5152 TIMING: 6916000 CPU: 17984.2, 0.0027431/step Wall: 17984.2, 0.0027431/step, 2.34992 hours remaining, 210.582031 MB of memory in use. ENERGY: 6916000 596.4610 1719.9444 1700.4419 99.3367 -212356.8673 18242.8195 0.0000 0.0000 34375.6570 -155622.2068 298.1235 -189997.8638 -155531.8907 298.4280 -169.9148 -134.7424 562593.6978 3.3202 3.3421 LDB: ============= START OF LOAD BALANCING ============== 17988.2 LDB: ============== END OF LOAD BALANCING =============== 17988.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17988.2 LDB: ============= START OF LOAD BALANCING ============== 17988.5 LDB: Largest compute 5841 load 0.025293 is 21.2% of average load 0.119231 LDB: Average compute 0.001332 is 1.1% of average load 0.119231 LDB: TIME 17988.5 LOAD: AVG 0.119231 MAX 0.16458 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.633 MB LDB: TIME 17988.5 LOAD: AVG 0.119231 MAX 0.16458 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.633 MB LDB: TIME 17988.5 LOAD: AVG 0.119231 MAX 0.16458 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17988.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17988.5 PRESSURE: 6917000 -100.812 1.20634 156.518 1.20602 -251.579 29.7637 156.518 29.7633 -292.983 GPRESSURE: 6917000 -111.143 -2.85002 97.4741 35.6331 -228.183 11.6793 182.206 0.979444 -216.558 PRESSAVG: 6917000 21.6696 -14.7715 -9.25553 -14.7715 -42.1165 13.7667 -9.25557 13.7667 29.0597 GPRESSAVG: 6917000 21.7059 -15.0711 -9.73482 -14.7112 -42.4034 13.757 -8.8106 13.481 29.2224 TIMING: 6917000 CPU: 17986.8, 0.00257516/step Wall: 17986.8, 0.00257516/step, 2.20534 hours remaining, 210.644531 MB of memory in use. ENERGY: 6917000 569.5426 1765.5126 1721.4216 107.5625 -212060.9998 17836.3747 0.0000 0.0000 34539.5631 -155521.0229 299.5450 -190060.5859 -155436.2870 298.6194 -215.1247 -185.2948 560425.4995 2.8709 2.8416 PRESSURE: 6918000 246.672 112.704 44.691 112.703 223.603 -4.25869 44.6909 -4.2581 180.251 GPRESSURE: 6918000 275.82 84.715 68.6387 166.994 255.747 -21.2914 46.6517 20.0979 223.719 PRESSAVG: 6918000 -6.4642 4.98198 3.18613 4.98193 -21.7496 36.8995 3.18611 36.8995 23.1822 GPRESSAVG: 6918000 -6.27562 5.36018 3.58145 5.02134 -21.5359 36.8837 2.81294 36.988 22.8638 TIMING: 6918000 CPU: 17989.4, 0.00256744/step Wall: 17989.4, 0.00256744/step, 2.19801 hours remaining, 210.644531 MB of memory in use. ENERGY: 6918000 603.7065 1762.5251 1735.5980 98.0371 -212678.0295 18558.7532 0.0000 0.0000 34551.2883 -155368.1212 299.6467 -189919.4096 -155278.9059 299.4943 216.8421 251.7622 561473.5764 -1.6772 -1.6493 PRESSURE: 6919000 -40.0039 70.2915 14.4349 70.2913 -262.009 1.24412 14.4351 1.2434 -43.1172 GPRESSURE: 6919000 -28.5123 125.486 23.1849 18.2072 -210.524 6.15932 -73.3214 45.1334 -4.82881 PRESSAVG: 6919000 -2.39029 3.30066 -5.36237 3.30067 -8.98608 -18.1082 -5.36239 -18.1082 30.3521 GPRESSAVG: 6919000 -2.81086 3.29062 -5.20829 3.97166 -8.83199 -18.1415 -5.04049 -18.4301 30.4881 TIMING: 6919000 CPU: 17991.9, 0.00256777/step Wall: 17991.9, 0.00256777/step, 2.19758 hours remaining, 210.644531 MB of memory in use. ENERGY: 6919000 629.4284 1833.6024 1741.9258 102.6699 -212170.0940 18191.8022 0.0000 0.0000 34405.3402 -155265.3250 298.3810 -189670.6652 -155178.0773 299.3877 -115.0435 -81.2883 562607.5832 6.3252 6.2818 PRESSURE: 6920000 -3.98246 86.1317 67.3168 86.1316 -390.98 16.6596 67.3166 16.6581 286.086 GPRESSURE: 6920000 23.1878 97.4359 51.695 59.926 -319.727 36.7242 23.9795 -26.0121 302.11 PRESSAVG: 6920000 35.9553 5.92393 -17.2638 5.92393 -15.1418 11.5158 -17.2638 11.5158 -21.9884 GPRESSAVG: 6920000 36.1261 5.46002 -17.7645 5.6337 -15.4263 12.067 -16.8424 11.2755 -21.8961 TIMING: 6920000 CPU: 17994.5, 0.00256791/step Wall: 17994.5, 0.00256791/step, 2.19699 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 629.1564 1813.6894 1731.9997 97.8906 -212454.0196 18127.3381 0.0000 0.0000 34496.9474 -155556.9981 299.1754 -190053.9455 -155466.2348 299.1204 -36.2920 1.8568 560913.7439 -0.3916 -0.3987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6920000 WRITING COORDINATES TO DCD FILE MD.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 ============== 17998.5 LDB: ============== END OF LOAD BALANCING =============== 17998.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17998.5 LDB: ============= START OF LOAD BALANCING ============== 17998.8 LDB: Largest compute 5843 load 0.024336 is 20.4% of average load 0.119130 LDB: Average compute 0.001327 is 1.1% of average load 0.119130 LDB: TIME 17998.8 LOAD: AVG 0.11913 MAX 0.16539 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 17998.8 LOAD: AVG 0.11913 MAX 0.16539 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: TIME 17998.8 LOAD: AVG 0.11913 MAX 0.16539 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17998.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17998.8 PRESSURE: 6921000 -127.217 -89.55 -63.8868 -89.5507 309.474 -23.3225 -63.8882 -23.3228 -207.035 GPRESSURE: 6921000 -112.282 -79.7444 -91.052 -91.0498 322.742 3.21015 -111.528 -105.032 -145.401 PRESSAVG: 6921000 -27.849 -18.3693 16.8706 -18.3694 14.4684 18.811 16.8706 18.811 25.1723 GPRESSAVG: 6921000 -27.7049 -18.2852 17.4543 -18.6352 14.5035 18.7114 16.6594 19.1612 24.9414 TIMING: 6921000 CPU: 17997.1, 0.00260448/step Wall: 17997.1, 0.00260448/step, 2.22756 hours remaining, 211.097656 MB of memory in use. ENERGY: 6921000 627.5483 1757.6697 1736.1529 105.1846 -212456.1548 18403.8034 0.0000 0.0000 34429.6325 -155396.1634 298.5916 -189825.7959 -155294.7491 298.9527 -8.2594 21.6862 562145.0689 3.9306 3.9133 PRESSURE: 6922000 102.725 15.4519 -113.137 15.4526 -44.4577 -209.677 -113.137 -209.677 100.707 GPRESSURE: 6922000 167.542 -11.4637 -163.921 10.9039 -52.7202 -181.453 -38.8561 -152.167 150.583 PRESSAVG: 6922000 0.825327 -5.15063 -11.3743 -5.15062 -6.77012 0.30328 -11.3743 0.303279 3.30619 GPRESSAVG: 6922000 0.818436 -5.0882 -11.4807 -5.15946 -6.88225 0.441421 -11.4008 0.663821 3.33336 TIMING: 6922000 CPU: 17999.7, 0.00256929/step Wall: 17999.7, 0.00256929/step, 2.19674 hours remaining, 211.097656 MB of memory in use. ENERGY: 6922000 590.1373 1798.0685 1731.7654 99.4546 -212749.8273 18437.7616 0.0000 0.0000 34563.3191 -155529.3207 299.7510 -190092.6398 -155436.9013 299.0420 52.9915 88.4680 563110.5622 -0.8795 -0.9102 PRESSURE: 6923000 -246.833 -17.7853 1.87533 -17.7842 -172.421 -0.633128 1.87558 -0.631508 -257.973 GPRESSURE: 6923000 -189.669 38.0601 -1.33107 -77.4555 -158.933 70.1749 52.5137 -51.3327 -238.22 PRESSAVG: 6923000 -1.01526 -19.0158 -38.607 -19.0158 14.266 -0.740019 -38.607 -0.740026 -10.0337 GPRESSAVG: 6923000 -0.821199 -19.4824 -38.7383 -18.9738 14.2854 -1.15973 -38.2337 -0.805009 -10.2743 TIMING: 6923000 CPU: 18002.2, 0.00256564/step Wall: 18002.2, 0.00256564/step, 2.19291 hours remaining, 211.097656 MB of memory in use. ENERGY: 6923000 592.7315 1794.0821 1729.1234 101.9710 -212127.5231 17908.2951 0.0000 0.0000 34487.4535 -155513.8665 299.0931 -190001.3200 -155424.1646 298.9522 -225.7424 -195.6073 561690.1269 1.0723 1.0633 PRESSURE: 6924000 -402.808 -90.7028 65.5744 -90.7035 -201.454 141.144 65.5737 141.142 -53.1246 GPRESSURE: 6924000 -428.935 -123.854 64.9914 -26.6813 -162.924 129.708 50.3967 123.271 18.7268 PRESSAVG: 6924000 2.59109 10.7674 -0.83476 10.7674 7.87416 7.6912 -0.834778 7.69119 -6.82519 GPRESSAVG: 6924000 2.27413 11.1209 -0.617979 10.704 8.06698 8.09478 -1.14367 7.86056 -6.51844 TIMING: 6924000 CPU: 18004.8, 0.00256271/step Wall: 18004.8, 0.00256271/step, 2.18969 hours remaining, 211.097656 MB of memory in use. ENERGY: 6924000 596.2107 1807.8785 1757.7730 98.2794 -211983.6703 17816.9574 0.0000 0.0000 34540.2572 -155366.3141 299.5510 -189906.5712 -155273.7699 298.9449 -219.1289 -191.0440 562549.5129 1.2134 1.2742 LDB: ============= START OF LOAD BALANCING ============== 18008.8 LDB: ============== END OF LOAD BALANCING =============== 18008.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18008.8 LDB: ============= START OF LOAD BALANCING ============== 18009.1 LDB: Largest compute 5841 load 0.023772 is 19.9% of average load 0.119178 LDB: Average compute 0.001330 is 1.1% of average load 0.119178 LDB: TIME 18009.1 LOAD: AVG 0.119178 MAX 0.166105 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.895 MB LDB: TIME 18009.1 LOAD: AVG 0.119178 MAX 0.166105 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.914 MB LDB: TIME 18009.1 LOAD: AVG 0.119178 MAX 0.166105 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18009.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18009.1 PRESSURE: 6925000 -102.707 72.1495 29.5766 72.1494 -13.6489 -29.5181 29.5768 -29.5182 275.005 GPRESSURE: 6925000 -89.0055 39.9165 60.4344 47.2856 34.7886 -6.22958 66.5608 -8.98513 315.888 PRESSAVG: 6925000 11.9149 8.30714 -8.10075 8.3071 -18.3447 -12.5249 -8.10077 -12.5249 12.1568 GPRESSAVG: 6925000 11.9591 8.33275 -8.07832 8.28102 -18.2191 -12.4006 -7.80065 -12.969 12.0852 TIMING: 6925000 CPU: 18007.4, 0.00258022/step Wall: 18007.4, 0.00258022/step, 2.20393 hours remaining, 214.300781 MB of memory in use. ENERGY: 6925000 600.6489 1774.5208 1730.2014 99.2306 -212056.9305 18305.1811 0.0000 0.0000 34498.2323 -155048.9155 299.1866 -189547.1478 -154958.4113 299.8204 52.8829 87.2236 561192.9556 1.9090 1.9417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6925000 WRITING COORDINATES TO DCD FILE MD.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 -66.1333 114.096 -104.216 114.095 116.555 63.4115 -104.216 63.4131 15.8812 GPRESSURE: 6926000 -13.8435 122.929 -144.73 128.193 171.367 6.60866 -34.2947 61.0933 3.03808 PRESSAVG: 6926000 -10.9862 35.5919 -15.1419 35.5919 3.78428 5.24705 -15.1419 5.24705 10.2602 GPRESSAVG: 6926000 -10.7848 35.2978 -15.5263 35.8888 3.59781 4.71055 -14.9491 5.589 10.1551 TIMING: 6926000 CPU: 18010.2, 0.00285426/step Wall: 18010.2, 0.00285426/step, 2.43722 hours remaining, 214.308594 MB of memory in use. ENERGY: 6926000 614.2320 1707.6051 1710.6703 92.9834 -212414.8557 18408.2944 0.0000 0.0000 34492.1745 -155388.8961 299.1340 -189881.0706 -155292.3424 299.8504 22.1011 53.5207 562417.7323 1.0194 0.9894 PRESSURE: 6927000 51.2479 152.029 -9.07056 152.028 -77.3535 -211.852 -9.07021 -211.851 -28.8263 GPRESSURE: 6927000 48.7392 181.89 32.7202 92.5921 24.5944 -255.972 -72.9887 -220.571 -24.2656 PRESSAVG: 6927000 -6.01507 -10.6449 -25.2893 -10.6449 28.8473 1.02838 -25.2893 1.02835 -12.807 GPRESSAVG: 6927000 -6.36778 -10.2428 -25.3046 -11.0526 28.7992 1.57898 -25.405 1.12199 -12.3502 TIMING: 6927000 CPU: 18012.8, 0.00257003/step Wall: 18012.8, 0.00257003/step, 2.19381 hours remaining, 214.308594 MB of memory in use. ENERGY: 6927000 625.8563 1771.0028 1725.3049 105.5660 -212260.0192 18221.8645 0.0000 0.0000 34621.5265 -155188.8983 300.2558 -189810.4247 -155093.1480 299.3927 -18.3106 16.3560 562438.7802 3.3417 3.3604 PRESSURE: 6928000 -15.5526 -26.5652 164.931 -26.5655 -40.6799 -32.8151 164.93 -32.8151 -30.4815 GPRESSURE: 6928000 -54.8076 -70.7716 -7.97312 -1.2595 -13.8626 36.665 222.681 -34.9374 74.7693 PRESSAVG: 6928000 16.2534 27.3772 -4.25409 27.3772 -16.7797 -4.09437 -4.25411 -4.0943 -0.304541 GPRESSAVG: 6928000 16.2631 27.1303 -3.90511 27.0865 -16.7572 -4.48996 -4.83415 -4.46037 -0.170749 TIMING: 6928000 CPU: 18015.4, 0.00256295/step Wall: 18015.4, 0.00256295/step, 2.18705 hours remaining, 214.308594 MB of memory in use. ENERGY: 6928000 612.5654 1805.8276 1705.4086 94.0437 -212220.3221 18210.3095 0.0000 0.0000 34710.2009 -155081.9665 301.0249 -189792.1673 -154982.2787 299.6853 -28.9047 2.0330 560528.5312 -0.2769 -0.2216 LDB: ============= START OF LOAD BALANCING ============== 18019.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18019.4 LDB: =============== DONE WITH MIGRATION ================ 18019.4 LDB: ============= START OF LOAD BALANCING ============== 18019.6 LDB: Largest compute 5841 load 0.025918 is 21.7% of average load 0.119178 LDB: Average compute 0.001325 is 1.1% of average load 0.119178 LDB: TIME 18019.6 LOAD: AVG 0.119178 MAX 0.16551 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.387 MB LDB: TIME 18019.7 LOAD: AVG 0.119178 MAX 0.16551 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.387 MB LDB: TIME 18019.7 LOAD: AVG 0.119178 MAX 0.16551 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.387 MB LDB: ============== END OF LOAD BALANCING =============== 18019.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18019.7 PRESSURE: 6929000 -264.282 34.1664 61.3235 34.1671 132.793 -66.3262 61.3232 -66.3263 -43.0677 GPRESSURE: 6929000 -198.385 10.2461 47.5054 49.5381 131.91 -152.111 28.4285 -33.4792 2.10338 PRESSAVG: 6929000 -23.8769 12.8407 19.9982 12.8407 2.339 -11.5063 19.9982 -11.5064 31.5692 GPRESSAVG: 6929000 -23.8058 12.7682 19.9761 13.1674 2.10115 -11.1509 19.7871 -11.7316 31.6023 TIMING: 6929000 CPU: 18017.9, 0.00257629/step Wall: 18017.9, 0.00257629/step, 2.19772 hours remaining, 210.847656 MB of memory in use. ENERGY: 6929000 612.4394 1781.7133 1718.8846 113.1980 -212043.7454 18138.6324 0.0000 0.0000 34560.9806 -155117.8970 299.7307 -189678.8776 -155026.5130 299.9339 -58.1853 -21.4572 561238.7858 3.3437 3.2992 PRESSURE: 6930000 -447.214 -51.284 78.4872 -51.2826 82.4625 55.0187 78.4864 55.0188 -124.559 GPRESSURE: 6930000 -375.267 9.12311 158.189 -70.243 83.6876 84.6981 -25.9276 54.3839 -97.4922 PRESSAVG: 6930000 8.93962 6.32822 -5.66712 6.32822 14.9913 -20.278 -5.66711 -20.2779 -14.9115 GPRESSAVG: 6930000 8.99165 6.30486 -5.60945 5.94478 15.0175 -20.5413 -5.4183 -19.9301 -14.9325 TIMING: 6930000 CPU: 18020.5, 0.00257235/step Wall: 18020.5, 0.00257235/step, 2.19364 hours remaining, 211.046875 MB of memory 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 594.2775 1764.5891 1732.2080 99.9915 -212225.9357 18068.5993 0.0000 0.0000 34473.1300 -155493.1402 298.9689 -189966.2703 -155399.5520 298.9734 -163.1036 -129.6905 562707.2519 3.0065 3.0255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6930000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6930000 WRITING COORDINATES TO RESTART FILE AT STEP 6930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6931000 132.444 -66.052 -87.4236 -66.0524 120.307 35.9161 -87.4236 35.917 27.8253 GPRESSURE: 6931000 158.369 15.0878 -64.4468 -106.949 132.447 -0.0241981 -141.614 15.673 88.3238 PRESSAVG: 6931000 47.8231 -3.34253 23.5005 -3.34257 -23.2566 -11.9546 23.5005 -11.9546 -22.9328 GPRESSAVG: 6931000 47.4538 -3.18029 23.3188 -3.20586 -23.137 -11.9232 23.2158 -12.0846 -22.7235 TIMING: 6931000 CPU: 18023.2, 0.00273109/step Wall: 18023.2, 0.00273109/step, 2.32825 hours remaining, 211.046875 MB of memory in use. ENERGY: 6931000 612.8845 1820.9508 1721.6577 103.2573 -212564.8628 18451.9961 0.0000 0.0000 34718.8420 -155135.2744 301.0998 -189854.1164 -155029.2558 299.1125 93.5252 126.3802 562509.9240 0.5446 0.5311 PRESSURE: 6932000 -235.412 -174.802 154.353 -174.802 75.2628 -92.5106 154.354 -92.5111 -14.6938 GPRESSURE: 6932000 -146.471 -194.599 124.596 -160.395 10.9233 -96.6387 185.082 -46.6775 64.9278 PRESSAVG: 6932000 8.04459 12.308 26.3589 12.308 27.5504 -0.308229 26.3588 -0.308209 -40.4364 GPRESSAVG: 6932000 8.21358 12.3825 26.3431 12.5544 27.438 -0.445362 26.5599 -0.378332 -40.45 TIMING: 6932000 CPU: 18025.8, 0.00255988/step Wall: 18025.8, 0.00255988/step, 2.18159 hours remaining, 211.046875 MB of memory in use. ENERGY: 6932000 617.2847 1819.8762 1722.9534 99.5942 -212542.5589 18354.9317 0.0000 0.0000 34466.8815 -155461.0373 298.9147 -189927.9188 -155370.4217 298.9575 -58.2809 -23.5399 563067.6195 -1.6138 -1.5995 LDB: ============= START OF LOAD BALANCING ============== 18029.8 LDB: ============== END OF LOAD BALANCING =============== 18029.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18029.8 LDB: ============= START OF LOAD BALANCING ============== 18030.1 LDB: Largest compute 5841 load 0.025106 is 21.1% of average load 0.119137 LDB: Average compute 0.001333 is 1.1% of average load 0.119137 LDB: TIME 18030.1 LOAD: AVG 0.119137 MAX 0.164264 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 18030.1 LOAD: AVG 0.119137 MAX 0.164264 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: TIME 18030.1 LOAD: AVG 0.119137 MAX 0.164264 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18030.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18030.1 PRESSURE: 6933000 33.2905 -96.9175 39.6866 -96.9184 -129.503 39.71 39.6855 39.7109 -86.0615 GPRESSURE: 6933000 42.3181 -93.2597 -12.6343 -86.3825 -43.442 44.7432 97.9345 84.5361 -71.4821 PRESSAVG: 6933000 3.66115 15.4679 -3.12453 15.4679 -5.16533 -29.3105 -3.12451 -29.3105 -7.27901 GPRESSAVG: 6933000 3.4305 15.1432 -3.08159 15.5891 -5.1289 -28.9869 -2.83407 -29.3875 -7.18974 TIMING: 6933000 CPU: 18028.4, 0.00257434/step Wall: 18028.4, 0.00257434/step, 2.1932 hours remaining, 212.898438 MB of memory in use. ENERGY: 6933000 611.0529 1767.7273 1738.2369 104.5544 -212277.2640 18179.6148 0.0000 0.0000 34361.3251 -155514.7526 297.9992 -189876.0777 -155418.3025 299.2575 -60.7580 -24.2020 562636.5130 -2.9277 -2.9627 PRESSURE: 6934000 -45.415 17.4457 -52.8935 17.4456 -113.67 -20.7799 -52.8953 -20.7802 -48.9611 GPRESSURE: 6934000 -27.7694 74.2474 -87.9465 -18.3337 -78.7854 77.061 37.3492 -95.7665 11.3656 PRESSAVG: 6934000 -21.6251 -23.2912 -2.25839 -23.2912 -3.15847 -29.776 -2.25841 -29.7761 21.1428 GPRESSAVG: 6934000 -21.246 -23.1738 -2.59882 -23.3732 -3.25695 -29.712 -1.62249 -29.938 20.8108 TIMING: 6934000 CPU: 18030.9, 0.00255854/step Wall: 18030.9, 0.00255854/step, 2.17902 hours remaining, 212.968750 MB of memory in use. ENERGY: 6934000 620.9219 1753.4058 1722.9175 89.9080 -212200.9494 18184.3611 0.0000 0.0000 34583.3774 -155246.0578 299.9250 -189829.4351 -155148.7177 299.4680 -69.3486 -31.7297 562587.5385 -1.2136 -1.2307 PRESSURE: 6935000 -122.742 35.8617 -99.1356 35.8613 125.744 -64.3064 -99.1352 -64.3061 -97.3779 GPRESSURE: 6935000 -59.2777 24.3635 -114.163 37.4753 123.506 26.1421 -86.9118 -101.184 -56.7578 PRESSAVG: 6935000 0.400943 -6.1664 -6.81628 -6.16635 -31.5687 9.7188 -6.81624 9.7188 17.3812 GPRESSAVG: 6935000 0.48117 -6.23378 -6.4223 -5.82887 -31.6451 9.61807 -7.15734 9.85632 17.1554 TIMING: 6935000 CPU: 18033.5, 0.00257272/step Wall: 18033.5, 0.00257272/step, 2.19038 hours remaining, 212.968750 MB of memory in use. ENERGY: 6935000 593.8822 1746.7337 1727.7674 92.4114 -211640.5225 17898.7750 0.0000 0.0000 34305.1268 -155275.8259 297.5119 -189580.9527 -155173.4441 300.2655 -31.4586 2.4900 561581.9504 -4.5955 -4.6695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6935000 WRITING COORDINATES TO DCD FILE MD.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 99.6383 -47.5058 -20.9051 -47.5067 286.987 85.5081 -20.9054 85.5068 -94.6062 GPRESSURE: 6936000 116.239 -65.2682 -26.6897 -56.321 325.786 73.4034 4.47484 163.502 -63.3616 PRESSAVG: 6936000 11.6549 -14.4278 5.87019 -14.4278 12.7964 2.57867 5.87019 2.57868 -12.4567 GPRESSAVG: 6936000 11.3005 -15.0268 5.65159 -13.8074 13.0561 2.20788 5.75693 2.65763 -12.4989 TIMING: 6936000 CPU: 18036.1, 0.00259448/step Wall: 18036.1, 0.00259448/step, 2.20819 hours remaining, 212.968750 MB of memory in use. ENERGY: 6936000 593.0180 1743.5348 1733.8703 104.5142 -211857.3215 18262.6076 0.0000 0.0000 34529.5130 -154890.2637 299.4578 -189419.7767 -154795.6228 299.9597 97.3399 126.2210 562658.7814 3.9982 3.9525 LDB: ============= START OF LOAD BALANCING ============== 18040.1 LDB: ============== END OF LOAD BALANCING =============== 18040.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18040.1 LDB: ============= START OF LOAD BALANCING ============== 18040.4 LDB: Largest compute 5841 load 0.024833 is 20.8% of average load 0.119126 LDB: Average compute 0.001337 is 1.1% of average load 0.119126 LDB: TIME 18040.4 LOAD: AVG 0.119126 MAX 0.163492 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 18040.4 LOAD: AVG 0.119126 MAX 0.163492 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 18040.4 LOAD: AVG 0.119126 MAX 0.163492 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 18040.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18040.4 PRESSURE: 6937000 -231.061 -9.7996 122.876 -9.79905 -124.764 -46.8389 122.877 -46.8396 99.9359 GPRESSURE: 6937000 -181.272 -138.287 120.006 95.9764 -56.4721 9.20291 137.037 -42.0887 74.6863 PRESSAVG: 6937000 2.30814 10.4744 -3.76287 10.4744 -18.1575 7.58483 -3.76284 7.58479 7.78551 GPRESSAVG: 6937000 2.45084 11.1 -3.67214 9.45305 -18.3025 7.87225 -3.26924 7.62764 7.72 TIMING: 6937000 CPU: 18038.7, 0.00258012/step Wall: 18038.7, 0.00258012/step, 2.19525 hours remaining, 211.351562 MB of memory in use. ENERGY: 6937000 566.7076 1772.0319 1730.2907 107.5757 -212183.1649 18124.2605 0.0000 0.0000 34595.3329 -155286.9654 300.0287 -189882.2983 -155193.7563 299.8648 -85.2966 -54.3526 562495.2659 -2.6879 -2.7106 PRESSURE: 6938000 -59.0914 24.1949 74.9761 24.1973 -100.533 -17.754 74.9753 -17.7551 -52.2016 GPRESSURE: 6938000 -56.0252 81.2072 75.7961 -14.0246 -40.6726 27.4825 77.0745 15.4988 -10.2238 PRESSAVG: 6938000 9.54101 -26.8606 -18.1035 -26.8606 -20.7242 -2.90191 -18.1035 -2.90191 36.7799 GPRESSAVG: 6938000 9.62834 -27.2023 -17.8334 -26.6983 -20.9757 -2.98716 -18.3789 -2.84237 37.0215 TIMING: 6938000 CPU: 18041.2, 0.00256654/step Wall: 18041.2, 0.00256654/step, 2.18299 hours remaining, 211.351562 MB of memory in use. ENERGY: 6938000 612.5087 1757.1525 1742.7354 107.8938 -212195.3637 18105.5077 0.0000 0.0000 34853.0534 -155016.5121 302.2638 -189869.5655 -154918.0161 300.5728 -70.6085 -35.6405 563182.0113 8.5322 8.5581 PRESSURE: 6939000 -212.476 -16.8715 116.764 -16.8714 -71.227 -28.9081 116.764 -28.9085 110.091 GPRESSURE: 6939000 -139.423 -22.4353 5.03746 1.06121 -48.0872 -7.87778 142.543 15.7509 104.966 PRESSAVG: 6939000 -6.51302 -22.1591 -40.6451 -22.159 -26.4461 46.7679 -40.6451 46.7679 32.9778 GPRESSAVG: 6939000 -6.57385 -22.1395 -41.3844 -21.5738 -26.2728 46.6658 -40.515 46.6884 33.0883 TIMING: 6939000 CPU: 18043.8, 0.00257992/step Wall: 18043.8, 0.00257991/step, 2.19364 hours remaining, 211.351562 MB of memory in use. ENERGY: 6939000 636.0396 1777.0718 1733.0235 107.3451 -211692.4622 18000.2506 0.0000 0.0000 34758.4806 -154680.2510 301.4436 -189438.7316 -154592.4843 300.9366 -57.8704 -27.5150 561875.6298 0.0062 0.0805 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 6940000 -147.842 -40.786 70.9327 -40.7854 -5.71861 41.2745 70.9339 41.2741 -268.563 GPRESSURE: 6940000 -47.5366 7.89401 -29.5554 -25.8417 -69.4887 -19.0757 43.9025 125.043 -210.451 PRESSAVG: 6940000 5.1564 -2.46087 1.02847 -2.46085 28.8033 20.8202 1.02841 20.8202 -13.9237 GPRESSAVG: 6940000 5.54948 -2.7484 1.4169 -2.85868 28.866 21.0065 1.22158 20.9241 -14.1275 TIMING: 6940000 CPU: 18046.7, 0.00286146/step Wall: 18046.7, 0.00286146/step, 2.43224 hours remaining, 211.476562 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: 6940000 607.8311 1776.3957 1701.8533 87.1651 -211628.8791 18023.6192 0.0000 0.0000 34702.5397 -154729.4748 300.9584 -189432.0145 -154629.1979 301.4539 -140.7079 -109.1588 563069.9566 6.6787 6.7627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6940000 LDB: ============= START OF LOAD BALANCING ============== 18050.7 LDB: ============== END OF LOAD BALANCING =============== 18050.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18050.7 LDB: ============= START OF LOAD BALANCING ============== 18051 LDB: Largest compute 5841 load 0.025024 is 21.0% of average load 0.119083 LDB: Average compute 0.001340 is 1.1% of average load 0.119083 LDB: TIME 18051 LOAD: AVG 0.119083 MAX 0.167929 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212 MB LDB: TIME 18051 LOAD: AVG 0.119083 MAX 0.167929 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.203 MB LDB: TIME 18051 LOAD: AVG 0.119083 MAX 0.167929 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.203 MB LDB: ============== END OF LOAD BALANCING =============== 18051 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18051 PRESSURE: 6941000 155.568 11.6256 5.53197 11.6255 -59.8419 12.1783 5.53229 12.1785 104.841 GPRESSURE: 6941000 186.623 39.2792 16.3516 17.6682 -26.9591 54.5616 -96.0115 -32.1462 145.005 PRESSAVG: 6941000 24.4171 22.5113 6.27045 22.5112 14.1667 37.2614 6.27045 37.2615 -25.3922 GPRESSAVG: 6941000 24.3087 22.8037 6.35161 22.6142 14.1038 37.0178 6.10849 37.2227 -25.1667 TIMING: 6941000 CPU: 18049.3, 0.00259041/step Wall: 18049.3, 0.00259041/step, 2.20113 hours remaining, 212.066406 MB of memory in use. ENERGY: 6941000 592.2853 1826.8091 1717.8220 102.9412 -211888.6845 18311.3741 0.0000 0.0000 34654.7462 -154682.7065 300.5439 -189337.4527 -154585.4046 301.6056 66.8555 101.5566 561997.7737 4.3972 4.4153 PRESSURE: 6942000 -55.4261 -28.3913 37.7822 -28.3908 -79.6663 -126.147 37.7821 -126.147 -119.536 GPRESSURE: 6942000 15.9109 -5.17153 7.47956 18.7248 -31.437 -123.592 46.1598 -88.768 -136.659 PRESSAVG: 6942000 30.8244 -9.39762 -17.0144 -9.3976 -25.2421 5.19313 -17.0144 5.19313 15.5224 GPRESSAVG: 6942000 31.3688 -9.22556 -16.4727 -9.14096 -25.2785 5.1181 -17.2628 5.11729 15.2007 TIMING: 6942000 CPU: 18051.8, 0.00257597/step Wall: 18051.8, 0.00257597/step, 2.18814 hours remaining, 212.269531 MB of memory in use. ENERGY: 6942000 580.4667 1786.3591 1724.1529 87.6574 -212070.1623 18326.0069 0.0000 0.0000 34746.5634 -154818.9558 301.3402 -189565.5193 -154722.7639 300.6128 -84.8761 -50.7284 562337.1239 7.0349 7.0970 PRESSURE: 6943000 -41.4515 120.372 58.5424 120.373 64.1687 9.17852 58.5422 9.17947 -23.8733 GPRESSURE: 6943000 21.7517 104.873 50.1533 106.164 72.533 5.68014 100.525 30.3894 0.135094 PRESSAVG: 6943000 12.8212 -16.451 35.7281 -16.451 14.4852 -3.58737 35.7281 -3.58736 -9.04274 GPRESSAVG: 6943000 12.3766 -16.5594 35.392 -16.8321 14.9537 -3.6746 36.028 -3.75017 -8.94098 TIMING: 6943000 CPU: 18054.4, 0.00257212/step Wall: 18054.4, 0.00257212/step, 2.18416 hours remaining, 212.269531 MB of memory in use. ENERGY: 6943000 612.7552 1780.5731 1717.0857 105.9899 -211882.4848 18071.2983 0.0000 0.0000 34471.2382 -155123.5445 298.9525 -189594.7827 -155034.7144 300.3983 -0.3854 31.4732 562812.2180 6.0879 6.1298 PRESSURE: 6944000 -11.7788 -26.8015 19.7121 -26.8023 -163.213 8.82338 19.7121 8.8246 -39.7514 GPRESSURE: 6944000 38.1575 -68.4791 46.0399 32.4363 -189.201 0.65692 -54.9172 4.2944 37.5934 PRESSAVG: 6944000 8.93587 -22.817 -10.6411 -22.817 -45.8593 -21.2117 -10.6411 -21.2117 24.1841 GPRESSAVG: 6944000 9.11599 -22.3974 -10.2783 -23.0256 -46.3287 -21.0597 -10.6823 -21.3045 24.363 TIMING: 6944000 CPU: 18057, 0.0025679/step Wall: 18057, 0.0025679/step, 2.17986 hours remaining, 212.269531 MB of memory in use. ENERGY: 6944000 577.1782 1792.8732 1729.8533 110.4101 -211949.0177 18198.9135 0.0000 0.0000 34378.0047 -155161.7847 298.1439 -189539.7894 -155069.4329 299.3886 -71.5810 -37.8168 563994.3493 -4.2464 -4.2832 LDB: ============= START OF LOAD BALANCING ============== 18061 LDB: ============== END OF LOAD BALANCING =============== 18061 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18061 LDB: ============= START OF LOAD BALANCING ============== 18061.3 LDB: Largest compute 5841 load 0.024623 is 20.7% of average load 0.119154 LDB: Average compute 0.001344 is 1.1% of average load 0.119154 LDB: TIME 18061.3 LOAD: AVG 0.119154 MAX 0.167413 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.07 MB LDB: TIME 18061.3 LOAD: AVG 0.119154 MAX 0.167413 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 18061.3 LOAD: AVG 0.119154 MAX 0.167413 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18061.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18061.3 PRESSURE: 6945000 119.435 82.6929 157.503 82.6932 110.205 13.8787 157.503 13.8787 30.958 GPRESSURE: 6945000 113.569 28.9976 147.35 148.42 157.426 47.4925 172.484 49.372 80.543 PRESSAVG: 6945000 11.453 -0.577002 -28.5487 -0.577013 -21.3441 -24.2643 -28.5487 -24.2643 4.40021 GPRESSAVG: 6945000 11.3457 -0.96796 -28.8731 0.103695 -21.0228 -23.7939 -28.7882 -24.5575 4.43653 TIMING: 6945000 CPU: 18059.6, 0.00259018/step Wall: 18059.6, 0.00259018/step, 2.19806 hours remaining, 210.273438 MB of memory in use. ENERGY: 6945000 570.5511 1818.0728 1729.3441 102.7323 -212473.8454 18399.3763 0.0000 0.0000 34546.8889 -155306.8799 299.6085 -189853.7688 -155212.8586 299.2983 86.8660 117.1791 560683.7749 -1.8303 -1.7468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6945000 WRITING COORDINATES TO DCD FILE MD.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 -116.017 76.9027 8.69211 76.9033 -41.8471 -329.801 8.69103 -329.799 -103.958 GPRESSURE: 6946000 -122.869 164.8 25.6302 10.822 -25.8443 -333.938 -26.8068 -301.001 -20.6196 PRESSAVG: 6946000 21.8736 8.66913 -14.7369 8.66915 -24.401 -34.999 -14.7369 -34.999 16.0935 GPRESSAVG: 6946000 21.7513 8.88582 -15.0695 8.23952 -24.5603 -35.189 -14.5714 -34.61 15.8884 TIMING: 6946000 CPU: 18062.2, 0.00261336/step Wall: 18062.2, 0.00261336/step, 2.217 hours remaining, 210.273438 MB of memory in use. ENERGY: 6946000 595.6012 1808.8115 1737.5372 108.2812 -212638.0174 18296.2580 0.0000 0.0000 34591.8022 -155499.7260 299.9980 -190091.5283 -155410.1984 299.6516 -87.2739 -56.4442 559698.6556 4.5221 4.3598 PRESSURE: 6947000 -186.118 29.671 56.4984 29.6714 59.916 38.1139 56.4988 38.1134 -187.885 GPRESSURE: 6947000 -151.999 89.3104 99.4185 80.7233 123.406 56.7173 42.627 21.7789 -186.173 PRESSAVG: 6947000 -36.5921 13.2115 25.1565 13.2115 35.9852 -2.2184 25.1566 -2.21841 -12.3306 GPRESSAVG: 6947000 -36.5033 13.5098 25.118 13.0457 35.9204 -2.52734 25.5985 -2.1882 -12.2572 TIMING: 6947000 CPU: 18064.8, 0.00258037/step Wall: 18064.8, 0.00258037/step, 2.1883 hours remaining, 210.273438 MB of memory in use. ENERGY: 6947000 603.5465 1810.5995 1740.6634 101.5188 -212527.5072 18230.3772 0.0000 0.0000 34289.9188 -155750.8830 297.3800 -190040.8019 -155659.6228 298.7550 -104.6957 -71.5885 562553.4179 -4.3125 -4.2800 PRESSURE: 6948000 -172.21 102.949 182.259 102.95 66.4668 -27.4924 182.259 -27.4929 180.683 GPRESSURE: 6948000 -145.243 27.7389 261.641 37.2542 88.3383 -37.6934 88.934 -64.5209 212.601 PRESSAVG: 6948000 -8.72618 5.91724 8.71445 5.91725 8.94274 -24.5738 8.71448 -24.5738 -1.61814 GPRESSAVG: 6948000 -8.40757 5.48181 9.08891 6.02385 8.83963 -24.5365 8.28113 -24.5994 -2.05434 TIMING: 6948000 CPU: 18067.3, 0.00257117/step Wall: 18067.3, 0.00257117/step, 2.17978 hours remaining, 210.273438 MB of memory in use. ENERGY: 6948000 596.7144 1798.6023 1723.7170 104.9809 -212383.1398 18434.4128 0.0000 0.0000 34288.1106 -155436.6019 297.3643 -189724.7125 -155346.0292 298.5467 24.9798 51.8989 562983.5110 -0.4672 -0.5408 LDB: ============= START OF LOAD BALANCING ============== 18071.4 LDB: ============== END OF LOAD BALANCING =============== 18071.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18071.4 LDB: ============= START OF LOAD BALANCING ============== 18071.6 LDB: Largest compute 5843 load 0.024145 is 20.3% of average load 0.119130 LDB: Average compute 0.001342 is 1.1% of average load 0.119130 LDB: TIME 18071.6 LOAD: AVG 0.11913 MAX 0.165371 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.324 MB LDB: TIME 18071.6 LOAD: AVG 0.11913 MAX 0.165371 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: TIME 18071.6 LOAD: AVG 0.11913 MAX 0.165371 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18071.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18071.7 PRESSURE: 6949000 14.6653 99.4985 -131.053 99.4987 -36.924 -144.028 -131.052 -144.03 -70.5218 GPRESSURE: 6949000 -16.6822 178.481 -158.583 -20.5551 13.8833 -32.7042 -183.48 -180.386 6.13602 PRESSAVG: 6949000 -11.865 19.0442 10.9824 19.0442 14.3443 12.0321 10.9824 12.0321 -11.7416 GPRESSAVG: 6949000 -12.2053 19.1032 10.9426 18.9441 14.3692 12.406 11.3153 11.9314 -11.4392 TIMING: 6949000 CPU: 18069.9, 0.00258245/step Wall: 18069.9, 0.00258245/step, 2.18863 hours remaining, 211.625000 MB of memory in use. ENERGY: 6949000 595.3468 1764.4148 1760.4297 98.9022 -212263.7537 18162.1068 0.0000 0.0000 34624.7390 -155257.8145 300.2837 -189882.5535 -155166.9829 299.2993 -30.9268 1.1124 562079.5520 -3.0875 -3.0918 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6950000 WRITING COORDINATES TO RESTART FILE AT STEP 6950000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6950000 -77.9834 -25.3414 -118.182 -25.3425 132.11 -104.869 -118.181 -104.87 454.729 GPRESSURE: 6950000 -7.8765 -21.2429 -96.0058 -39.5127 210.548 -145.295 -85.1756 -67.128 397.667 PRESSAVG: 6950000 -18.3542 -26.4081 -8.97532 -26.4081 -9.30417 18.7061 -8.97537 18.7061 26.7499 GPRESSAVG: 6950000 -18.2513 -26.0231 -8.97161 -26.3531 -9.25771 18.4283 -9.08823 18.9042 26.7253 TIMING: 6950000 CPU: 18072.5, 0.00258152/step Wall: 18072.5, 0.00258152/step, 2.18712 hours remaining, 211.828125 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: 6950000 599.7619 1821.4501 1718.7361 98.8726 -212864.9286 18718.4019 0.0000 0.0000 34670.4904 -155237.2156 300.6805 -189907.7060 -155143.4478 299.8081 169.6186 200.1127 561527.7850 -0.3028 -0.2612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6950000 WRITING VELOCITIES TO RESTART FILE AT STEP 6950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6951000 -159.447 -23.8209 42.0293 -23.8203 -403.394 -15.6858 42.0294 -15.6858 -227.293 GPRESSURE: 6951000 -152.709 -78.755 89.9419 -29.9189 -378.706 -18.3304 118.003 -102.891 -169.706 PRESSAVG: 6951000 39.146 8.55245 49.5481 8.55246 -16.1948 15.4669 49.5481 15.4669 -16.7751 GPRESSAVG: 6951000 39.024 8.33954 49.5008 8.5741 -15.7517 15.3299 49.1304 15.4089 -16.8878 TIMING: 6951000 CPU: 18075.1, 0.00257288/step Wall: 18075.1, 0.00257288/step, 2.17909 hours remaining, 211.828125 MB of memory in use. ENERGY: 6951000 617.7123 1758.8689 1735.5675 98.5535 -211910.0190 17897.0664 0.0000 0.0000 34545.2479 -155257.0024 299.5943 -189802.2504 -155156.4638 300.0422 -263.3782 -233.7073 562283.7896 2.0587 2.1281 PRESSURE: 6952000 -63.9747 34.3299 -26.7592 34.3296 -266.727 -86.5672 -26.7586 -86.5678 11.6762 GPRESSURE: 6952000 -7.23212 5.39485 5.4872 47.9804 -207.341 39.0561 -52.2139 -109.145 0.536647 PRESSAVG: 6952000 68.9257 4.84911 -10.5491 4.84911 -71.1056 3.39814 -10.549 3.39808 -6.15584 GPRESSAVG: 6952000 69.1507 4.84147 -10.4751 5.2474 -71.3881 3.35931 -10.4673 3.58052 -6.18733 TIMING: 6952000 CPU: 18077.6, 0.00255926/step Wall: 18077.6, 0.00255926/step, 2.16684 hours remaining, 211.828125 MB of memory in use. ENERGY: 6952000 615.1778 1765.9845 1722.8162 103.3082 -212048.0992 18031.7720 0.0000 0.0000 34542.6832 -155266.3571 299.5721 -189809.0404 -155170.2877 299.2046 -106.3417 -71.3456 561697.5048 -2.7786 -2.8082 LDB: ============= START OF LOAD BALANCING ============== 18081.7 LDB: ============== END OF LOAD BALANCING =============== 18081.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18081.7 LDB: ============= START OF LOAD BALANCING ============== 18081.9 LDB: Largest compute 5843 load 0.023494 is 19.7% of average load 0.119076 LDB: Average compute 0.001343 is 1.1% of average load 0.119076 LDB: TIME 18081.9 LOAD: AVG 0.119076 MAX 0.163939 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 18081.9 LOAD: AVG 0.119076 MAX 0.163939 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 18081.9 LOAD: AVG 0.119076 MAX 0.163939 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 18081.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18081.9 PRESSURE: 6953000 172.948 -4.5882 -86.097 -4.58836 -6.1843 -120.072 -86.0969 -120.072 -81.5341 GPRESSURE: 6953000 147.942 -103.734 -143.933 20.0465 74.7394 -111.74 -92.6601 -111.652 -36.853 PRESSAVG: 6953000 42.3946 -3.51494 -47.858 -3.51495 -5.63952 -7.19653 -47.858 -7.19659 -17.4591 GPRESSAVG: 6953000 42.2787 -3.27095 -47.7386 -3.47682 -5.7668 -7.12624 -48.0187 -7.21717 -17.3843 TIMING: 6953000 CPU: 18080.2, 0.00257935/step Wall: 18080.2, 0.00257935/step, 2.18314 hours remaining, 210.843750 MB of memory in use. ENERGY: 6953000 634.4870 1825.1813 1753.8602 113.3627 -212765.8415 18389.9826 0.0000 0.0000 34702.3550 -155346.6127 300.9568 -190048.9676 -155251.1240 299.5136 28.4098 61.9428 560958.1001 6.4320 6.3759 PRESSURE: 6954000 12.6633 -106.06 141.39 -106.061 -102.011 62.9156 141.39 62.9153 -54.0848 GPRESSURE: 6954000 36.6365 -56.8477 217.557 -177.606 -31.8299 129.144 142.189 56.2155 -55.0843 PRESSAVG: 6954000 22.2458 -2.33247 -3.54247 -2.3325 -25.5178 15.8935 -3.54248 15.8935 -4.24906 GPRESSAVG: 6954000 22.3633 -2.75254 -3.28801 -2.2694 -25.5412 15.9193 -3.43928 15.704 -4.52712 TIMING: 6954000 CPU: 18082.8, 0.0025693/step Wall: 18082.8, 0.0025693/step, 2.17391 hours remaining, 210.984375 MB of memory in use. ENERGY: 6954000 589.2975 1759.5476 1722.2059 106.5668 -212427.4876 18304.5150 0.0000 0.0000 34353.0370 -155592.3178 297.9274 -189945.3547 -155504.1620 299.4041 -47.8108 -16.7593 561535.9422 -2.5070 -2.5683 WRITING COORDINATES TO DCD FILE MD.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: 6955000 132.046 -0.945185 -40.4987 -0.946179 23.2617 23.8144 -40.4986 23.8144 106.199 GPRESSURE: 6955000 163.935 13.7444 -133.988 -87.9854 79.7374 -34.2451 28.2855 54.112 110.804 PRESSAVG: 6955000 55.3969 4.87004 18.9871 4.87004 -30.4922 53.1453 18.9871 53.1453 -10.1834 GPRESSAVG: 6955000 55.2564 4.99179 18.564 4.98243 -30.5428 53.3046 19.3512 52.9853 -10.0041 TIMING: 6955000 CPU: 18085.4, 0.00262764/step Wall: 18085.4, 0.00262764/step, 2.22254 hours remaining, 210.984375 MB of memory in use. ENERGY: 6955000 587.2473 1830.9170 1715.3148 100.8444 -212663.4124 18442.4365 0.0000 0.0000 34351.3762 -155635.2763 297.9129 -189986.6525 -155535.7286 298.3883 87.1689 118.1589 561577.5308 4.9071 4.9031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6955000 PRESSURE: 6956000 -518.888 178.822 -168.111 178.822 -6.75622 27.1171 -168.111 27.1145 -2.70544 GPRESSURE: 6956000 -435.171 139.32 -217.535 169.101 26.7557 70.97 -171.693 28.8938 -18.5223 PRESSAVG: 6956000 22.5661 20.2613 -22.035 20.2613 18.0167 11.8926 -22.035 11.8926 -17.9574 GPRESSAVG: 6956000 22.7862 19.699 -21.8 20.4786 17.9725 11.6545 -22.2075 12.0446 -17.984 TIMING: 6956000 CPU: 18088, 0.0025618/step Wall: 18088, 0.0025618/step, 2.16614 hours remaining, 210.984375 MB of memory in use. ENERGY: 6956000 625.5996 1827.9905 1742.2464 96.1381 -212106.0406 18002.2939 0.0000 0.0000 34679.7359 -155132.0361 300.7607 -189811.7720 -155045.3575 298.9470 -176.1164 -142.3126 560693.1229 7.5418 7.5915 LDB: ============= START OF LOAD BALANCING ============== 18092 LDB: ============== END OF LOAD BALANCING =============== 18092 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18092 LDB: ============= START OF LOAD BALANCING ============== 18092.3 LDB: Largest compute 5841 load 0.023362 is 19.6% of average load 0.119133 LDB: Average compute 0.001338 is 1.1% of average load 0.119133 LDB: TIME 18092.3 LOAD: AVG 0.119133 MAX 0.165482 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.578 MB LDB: TIME 18092.3 LOAD: AVG 0.119133 MAX 0.165482 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.648 MB LDB: TIME 18092.3 LOAD: AVG 0.119133 MAX 0.165482 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.648 MB LDB: ============== END OF LOAD BALANCING =============== 18092.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18092.3 PRESSURE: 6957000 142.729 -4.6456 -18.766 -4.6462 -114.183 -131.901 -18.7648 -131.899 -234.223 GPRESSURE: 6957000 134.359 9.40962 -70.7503 -46.2615 -93.2295 -194.162 60.8092 -156.339 -150.577 PRESSAVG: 6957000 26.7593 -6.17885 -14.2655 -6.17887 -27.6973 -0.687187 -14.2655 -0.68719 17.4909 GPRESSAVG: 6957000 26.3089 -5.81768 -14.4465 -6.47771 -27.5334 -0.812361 -14.251 -0.173585 17.7441 TIMING: 6957000 CPU: 18090.6, 0.00257746/step Wall: 18090.6, 0.00257746/step, 2.17867 hours remaining, 211.808594 MB of memory in use. ENERGY: 6957000 641.8568 1820.4718 1735.5807 93.9337 -212566.1239 18300.2012 0.0000 0.0000 34546.9350 -155427.1447 299.6089 -189974.0797 -155327.6515 299.0767 -68.5592 -36.4825 560687.2069 5.5176 5.5065 PRESSURE: 6958000 -215.086 -42.5716 -70.5896 -42.5717 -9.86727 4.10465 -70.5901 4.10449 25.1242 GPRESSURE: 6958000 -223.956 -80.6604 -24.3661 -80.8015 63.001 110.205 -122.98 13.9334 44.595 PRESSAVG: 6958000 37.5646 3.97459 -34.0582 3.97457 -34.0692 0.309785 -34.0582 0.309796 1.48954 GPRESSAVG: 6958000 37.6455 4.29945 -33.7899 3.82796 -34.1068 0.648188 -34.3239 0.0850909 1.32056 TIMING: 6958000 CPU: 18093.1, 0.00257593/step Wall: 18093.1, 0.00257593/step, 2.17666 hours remaining, 211.808594 MB of memory in use. ENERGY: 6958000 568.9630 1760.0622 1732.9910 99.9687 -212160.6825 18045.4694 0.0000 0.0000 34596.5323 -155356.6959 300.0391 -189953.2282 -155263.0749 299.5026 -66.6096 -38.7866 561096.9071 1.6616 1.6198 PRESSURE: 6959000 -99.7463 -27.6758 102.106 -27.6761 105.32 -15.9213 102.107 -15.921 -46.7382 GPRESSURE: 6959000 -35.3414 -6.31576 151.383 -57.6368 127.027 17.3066 85.6878 -48.4855 -26.0057 PRESSAVG: 6959000 13.4558 4.01661 11.8056 4.01661 -9.23471 14.5943 11.8056 14.5943 32.7087 GPRESSAVG: 6959000 13.5017 3.41053 11.3211 4.18108 -9.11595 14.2226 11.9898 14.9337 32.608 TIMING: 6959000 CPU: 18095.7, 0.00256449/step Wall: 18095.7, 0.00256449/step, 2.16628 hours remaining, 211.808594 MB of memory in use. ENERGY: 6959000 576.6997 1760.0766 1739.9227 106.5790 -212190.5036 18112.5097 0.0000 0.0000 34650.1588 -155244.5571 300.5041 -189894.7158 -155147.2456 299.3659 -13.7216 21.8935 560463.6198 12.3099 12.3312 PRESSURE: 6960000 56.6417 101.753 -86.3041 101.753 -8.23387 47.5755 -86.3024 47.5757 150.394 GPRESSURE: 6960000 98.996 72.4248 -27.8417 56.6896 46.9878 72.7759 -108.461 67.7899 147.85 PRESSAVG: 6960000 30.5343 19.3622 2.21524 19.3621 13.1892 -8.64128 2.21525 -8.64131 -37.3571 GPRESSAVG: 6960000 30.3923 19.4239 2.41307 19.1943 12.9805 -8.75297 1.82029 -8.71022 -37.259 TIMING: 6960000 CPU: 18098.3, 0.00256159/step Wall: 18098.3, 0.00256159/step, 2.16312 hours remaining, 211.808594 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: 6960000 593.5504 1784.2252 1710.9478 104.4551 -212519.0982 18395.5561 0.0000 0.0000 34707.0895 -155223.2741 300.9979 -189930.3636 -155131.4956 299.4298 66.2673 97.9447 561228.0664 2.1221 2.0379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6960000 WRITING COORDINATES TO DCD FILE MD.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 ============== 18102.3 LDB: ============== END OF LOAD BALANCING =============== 18102.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18102.3 LDB: ============= START OF LOAD BALANCING ============== 18102.6 LDB: Largest compute 5842 load 0.024143 is 20.3% of average load 0.119107 LDB: Average compute 0.001340 is 1.1% of average load 0.119107 LDB: TIME 18102.6 LOAD: AVG 0.119107 MAX 0.166856 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 18102.6 LOAD: AVG 0.119107 MAX 0.166856 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: TIME 18102.6 LOAD: AVG 0.119107 MAX 0.166856 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18102.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18102.6 PRESSURE: 6961000 30.0805 105.866 -136.576 105.867 80.2511 93.2882 -136.576 93.2872 253.703 GPRESSURE: 6961000 80.3953 29.7727 -70.8369 118.301 138.696 70.9062 -125.775 134.615 243.39 PRESSAVG: 6961000 32.9014 28.9832 -24.216 28.9832 -2.14726 -14.1493 -24.2159 -14.1493 -26.1547 GPRESSAVG: 6961000 32.8585 28.8638 -24.7521 29.1825 -2.04297 -13.9764 -23.3572 -14.2624 -26.2715 TIMING: 6961000 CPU: 18100.9, 0.00260437/step Wall: 18100.9, 0.00260437/step, 2.19852 hours remaining, 212.066406 MB of memory in use. ENERGY: 6961000 581.4728 1798.5634 1736.0469 104.3975 -212515.8608 18499.9807 0.0000 0.0000 34511.5273 -155283.8722 299.3019 -189795.3995 -155198.1669 299.6934 121.3448 154.1602 562851.5606 1.5331 1.5147 PRESSURE: 6962000 -143.914 65.8335 106.328 65.8349 -13.2964 -176.982 106.327 -176.982 -267.977 GPRESSURE: 6962000 -154.7 17.9945 82.323 -3.79471 39.9387 -172.659 122.562 -200.645 -216.425 PRESSAVG: 6962000 27.9298 -23.93 -3.46081 -23.93 -16.0053 -23.6238 -3.46078 -23.6238 -1.39831 GPRESSAVG: 6962000 27.5824 -23.5312 -2.82259 -24.5285 -15.877 -23.544 -3.76827 -23.5563 -1.12329 TIMING: 6962000 CPU: 18103.4, 0.00256802/step Wall: 18103.4, 0.00256802/step, 2.16712 hours remaining, 212.136719 MB of memory in use. ENERGY: 6962000 582.0940 1776.9448 1708.3273 104.5344 -212124.7948 18095.0521 0.0000 0.0000 34468.1420 -155389.7002 298.9256 -189857.8423 -155301.4099 298.8975 -141.7289 -110.3953 561548.1676 3.5087 3.5274 PRESSURE: 6963000 122.698 -144.402 132.829 -144.402 -266.762 19.3649 132.828 19.3661 -39.082 GPRESSURE: 6963000 81.1947 -185.924 154.048 -76.6942 -210.941 -12.5592 30.136 33.7746 35.8395 PRESSAVG: 6963000 -10.3238 2.02467 32.5079 2.02464 16.346 37.0278 32.5079 37.0278 -9.27351 GPRESSAVG: 6963000 -10.2743 2.01242 32.7588 2.49338 16.3835 36.6691 32.2849 36.7158 -9.40754 TIMING: 6963000 CPU: 18106, 0.00256764/step Wall: 18106, 0.00256764/step, 2.16609 hours remaining, 212.136719 MB of memory in use. ENERGY: 6963000 577.6858 1803.9653 1722.5182 106.9059 -212214.7617 18233.1937 0.0000 0.0000 34397.6310 -155372.8617 298.3141 -189770.4927 -155278.4947 299.0754 -61.0485 -31.3023 561897.1394 -1.0838 -1.0994 PRESSURE: 6964000 -140.993 237.815 103.39 237.814 -228.462 -75.5971 103.389 -75.5972 -98.6871 GPRESSURE: 6964000 -155.733 282.058 -0.285789 182.395 -160.402 -62.3207 183.854 -51.6363 -50.6661 PRESSAVG: 6964000 -7.38199 10.292 -4.41155 10.292 -7.60734 -33.9333 -4.41154 -33.9334 21.1185 GPRESSAVG: 6964000 -7.38456 9.83071 -4.88484 10.3199 -7.65023 -33.3926 -4.00441 -33.8325 20.8594 TIMING: 6964000 CPU: 18108.6, 0.0025632/step Wall: 18108.6, 0.0025632/step, 2.16163 hours remaining, 212.136719 MB of memory in use. ENERGY: 6964000 627.4168 1814.4269 1728.0861 115.9239 -212723.5478 18395.3910 0.0000 0.0000 34411.1832 -155631.1198 298.4316 -190042.3030 -155538.1587 299.0875 -156.0472 -122.2669 563605.0641 2.0430 1.9416 LDB: ============= START OF LOAD BALANCING ============== 18112.6 LDB: ============== END OF LOAD BALANCING =============== 18112.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18112.6 LDB: ============= START OF LOAD BALANCING ============== 18112.9 LDB: Largest compute 5842 load 0.023705 is 19.9% of average load 0.119148 LDB: Average compute 0.001340 is 1.1% of average load 0.119148 LDB: TIME 18112.9 LOAD: AVG 0.119148 MAX 0.164899 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.152 MB LDB: TIME 18112.9 LOAD: AVG 0.119148 MAX 0.164899 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.223 MB LDB: TIME 18112.9 LOAD: AVG 0.119148 MAX 0.164899 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.223 MB LDB: ============== END OF LOAD BALANCING =============== 18112.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18112.9 WRITING COORDINATES TO DCD FILE MD.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: 6965000 102.845 -82.937 103.23 -82.9369 72.6655 -100.444 103.23 -100.443 134.631 GPRESSURE: 6965000 187.946 -37.6745 101.961 -103.599 42.4007 0.123887 95.8782 -110.589 175.867 PRESSAVG: 6965000 -0.399306 19.46 26.8638 19.46 -1.15627 -7.23404 26.8638 -7.23408 -3.01409 GPRESSAVG: 6965000 -0.112408 20.0593 27.2284 18.8804 -1.32323 -7.44158 26.6829 -6.86663 -3.12329 TIMING: 6965000 CPU: 18111.3, 0.00271003/step Wall: 18111.3, 0.00271003/step, 2.2847 hours remaining, 212.191406 MB of memory in use. ENERGY: 6965000 594.8312 1843.2197 1739.2453 113.4248 -212618.6356 18261.9993 0.0000 0.0000 34443.5914 -155622.3239 298.7127 -190065.9153 -155532.3786 298.9074 103.3803 135.4046 561257.6583 -1.5232 -1.5196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6965000 PRESSURE: 6966000 -164.442 33.9562 57.1611 33.956 87.3688 -159.132 57.161 -159.132 43.4366 GPRESSURE: 6966000 -125.694 53.5789 44.0913 -34.8904 175.446 -95.5144 71.6153 -147.107 3.56043 PRESSAVG: 6966000 8.09067 32.7505 17.7957 32.7505 14.1473 -11.591 17.7957 -11.591 -12.6365 GPRESSAVG: 6966000 7.65169 32.4705 17.5739 33.1036 14.3357 -11.8031 18.0664 -11.6244 -12.4235 TIMING: 6966000 CPU: 18113.9, 0.00258276/step Wall: 18113.9, 0.00258276/step, 2.1767 hours remaining, 212.191406 MB of memory in use. ENERGY: 6966000 596.6396 1744.3703 1721.9623 97.8261 -212982.2445 18585.9189 0.0000 0.0000 34759.8894 -155475.6378 301.4558 -190235.5272 -155385.2877 298.8170 -11.2123 17.7709 562030.9645 3.2005 3.1879 PRESSURE: 6967000 -148.561 -20.3259 -92.984 -20.3249 204.782 -7.8084 -92.9839 -7.80916 100.51 GPRESSURE: 6967000 -79.1252 12.7367 -95.4166 -48.2627 241.465 -6.87532 -47.8923 35.2702 98.8013 PRESSAVG: 6967000 -11.4866 28.4472 -13.9434 28.4472 -5.9101 -22.5477 -13.9434 -22.5476 35.9434 GPRESSAVG: 6967000 -11.5874 28.8588 -14.171 27.9351 -6.0639 -22.0997 -13.7901 -22.709 36.207 TIMING: 6967000 CPU: 18116.4, 0.00255966/step Wall: 18116.4, 0.00255966/step, 2.15651 hours remaining, 212.191406 MB of memory in use. ENERGY: 6967000 608.0830 1831.2905 1735.6934 103.6924 -212656.6801 18258.9478 0.0000 0.0000 34415.1249 -155703.8482 298.4658 -190118.9731 -155621.1362 298.5896 52.2435 87.0470 559197.7795 6.1822 6.1852 PRESSURE: 6968000 -137.354 -32.6597 18.0997 -32.6607 -257.14 -11.6653 18.1 -11.6656 -147.83 GPRESSURE: 6968000 -97.1669 -3.15648 -46.8518 -13.6331 -181.955 70.0029 -24.1591 -88.6192 -160.777 PRESSAVG: 6968000 -20.7839 25.5944 -18.5219 25.5944 -2.22874 12.644 -18.5219 12.6439 5.01231 GPRESSAVG: 6968000 -20.4825 25.0715 -18.4863 26.3697 -2.13205 12.8782 -19.0703 12.205 4.67844 TIMING: 6968000 CPU: 18119, 0.0025639/step Wall: 18119, 0.0025639/step, 2.15937 hours remaining, 212.191406 MB of memory in use. ENERGY: 6968000 628.4236 1784.4370 1746.0955 103.5323 -212156.3023 18082.6006 0.0000 0.0000 34338.8005 -155472.4128 297.8039 -189811.2133 -155377.8027 299.0199 -180.7748 -146.6330 560666.9681 -6.0001 -5.9787 LDB: ============= START OF LOAD BALANCING ============== 18123 LDB: ============== END OF LOAD BALANCING =============== 18123 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18123 LDB: ============= START OF LOAD BALANCING ============== 18123.3 LDB: Largest compute 5841 load 0.024542 is 20.6% of average load 0.119149 LDB: Average compute 0.001338 is 1.1% of average load 0.119149 LDB: TIME 18123.3 LOAD: AVG 0.119149 MAX 0.169949 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 18123.3 LOAD: AVG 0.119149 MAX 0.169949 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 18123.3 LOAD: AVG 0.119149 MAX 0.169949 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: ============== END OF LOAD BALANCING =============== 18123.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18123.3 PRESSURE: 6969000 -180.482 -13.6102 -98.5912 -13.6104 -253.356 -253.641 -98.5911 -253.642 -157.913 GPRESSURE: 6969000 -112.659 -16.3891 -41.3295 13.1875 -225.695 -274.749 -76.0952 -262.564 -168.289 PRESSAVG: 6969000 3.89179 15.6236 0.670802 15.6236 -15.8935 25.1881 0.670789 25.1882 24.1261 GPRESSAVG: 6969000 3.77266 15.9618 0.618984 15.3876 -16.2252 24.9503 1.22191 25.6872 24.3528 TIMING: 6969000 CPU: 18121.6, 0.00257968/step Wall: 18121.6, 0.00257968/step, 2.17195 hours remaining, 212.648438 MB of memory in use. ENERGY: 6969000 622.6526 1827.2659 1740.3025 105.8226 -212248.9917 18141.0401 0.0000 0.0000 34465.4593 -155346.4488 298.9023 -189811.9081 -155251.9391 299.7125 -197.2504 -168.8811 563620.3374 4.0414 3.9668 PRESSURE: 6970000 -178.741 -30.6636 -144.334 -30.6639 304.995 42.1783 -144.334 42.1791 57.1984 GPRESSURE: 6970000 -184.03 -17.1611 -90.5198 -70.328 348.757 59.3335 -89.9126 99.8186 110.655 PRESSAVG: 6970000 13.4456 13.8939 -20.8142 13.8939 33.2692 5.09252 -20.8141 5.09249 -27.7569 GPRESSAVG: 6970000 13.4535 13.7058 -20.256 13.4859 33.4366 4.82788 -20.9944 5.40705 -28.0388 TIMING: 6970000 CPU: 18124.1, 0.00257015/step Wall: 18124.1, 0.00257015/step, 2.16321 hours remaining, 212.718750 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: 6970000 602.2499 1781.7050 1755.7136 98.5931 -212466.1006 18425.4446 0.0000 0.0000 34508.9348 -155293.4596 299.2794 -189802.3944 -155208.1703 299.1961 61.1509 91.7939 561685.8688 6.3193 6.2837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6970000 WRITING COORDINATES TO DCD FILE MD.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 -9.07934 -159.329 -241.768 -159.328 -118.755 -74.8594 -241.768 -74.8589 -154.455 GPRESSURE: 6971000 -43.2858 -135.909 -266.077 -218.316 -24.2561 -92.4779 -233.538 -89.2716 -127.585 PRESSAVG: 6971000 -31.2143 -18.0691 -13.4149 -18.0691 31.0721 3.48457 -13.4148 3.48456 2.82387 GPRESSAVG: 6971000 -31.2444 -18.2402 -13.5026 -17.7361 31.0293 2.87513 -13.3616 3.58675 2.78369 TIMING: 6971000 CPU: 18126.8, 0.00264716/step Wall: 18126.8, 0.00264716/step, 2.22729 hours remaining, 212.718750 MB of memory in use. ENERGY: 6971000 614.1489 1815.6721 1726.7269 104.3948 -212107.8423 18040.9710 0.0000 0.0000 34458.0326 -155347.8960 298.8379 -189805.9285 -155256.7022 299.0349 -94.0963 -65.0423 562814.9601 0.8939 0.8562 PRESSURE: 6972000 8.11261 60.7346 -21.571 60.7358 -143.853 21.6086 -21.5717 21.6094 -127.308 GPRESSURE: 6972000 52.774 76.2549 -149.571 137.838 -116.531 -60.9621 13.447 53.9758 -108.845 PRESSAVG: 6972000 -26.1538 -30.7731 -18.3104 -30.773 10.7819 -4.96879 -18.3104 -4.96879 12.4696 GPRESSAVG: 6972000 -26.0339 -30.3726 -18.207 -30.5945 10.5393 -4.49152 -18.4526 -4.93019 12.5578 TIMING: 6972000 CPU: 18129.3, 0.00256598/step Wall: 18129.3, 0.00256598/step, 2.15827 hours remaining, 212.718750 MB of memory in use. ENERGY: 6972000 615.9841 1731.1988 1719.5079 99.9233 -212254.3739 18293.4929 0.0000 0.0000 34530.8081 -155263.4588 299.4691 -189794.2668 -155162.3013 299.2539 -87.6828 -57.5338 563971.1609 -0.9674 -0.9789 LDB: ============= START OF LOAD BALANCING ============== 18133.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18133.4 LDB: =============== DONE WITH MIGRATION ================ 18133.4 LDB: ============= START OF LOAD BALANCING ============== 18133.6 LDB: Largest compute 5843 load 0.023998 is 20.2% of average load 0.119089 LDB: Average compute 0.001341 is 1.1% of average load 0.119089 LDB: TIME 18133.6 LOAD: AVG 0.119089 MAX 0.167956 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.676 MB LDB: TIME 18133.6 LOAD: AVG 0.119089 MAX 0.167956 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.746 MB LDB: TIME 18133.6 LOAD: AVG 0.119089 MAX 0.167956 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18133.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18133.6 PRESSURE: 6973000 -11.8415 -147.312 -73.654 -147.311 -83.5149 -39.3656 -73.6533 -39.3666 17.3596 GPRESSURE: 6973000 -13.3725 -196.257 1.13408 -83.5024 -48.4995 -104.797 -167.093 5.65991 74.334 PRESSAVG: 6973000 -20.2117 -16.7155 -18.4341 -16.7155 0.173681 0.89215 -18.4341 0.892194 31.7435 GPRESSAVG: 6973000 -20.3695 -16.5694 -18.2672 -16.6228 0.0993819 0.872516 -18.171 0.737051 31.9991 TIMING: 6973000 CPU: 18131.9, 0.00257866/step Wall: 18131.9, 0.00257866/step, 2.16823 hours remaining, 211.480469 MB of memory in use. ENERGY: 6973000 575.2021 1793.3715 1703.5447 105.2079 -211763.9511 18056.2192 0.0000 0.0000 34353.0948 -155177.3110 297.9279 -189530.4058 -155079.6017 299.6644 -25.9989 4.1540 563093.2876 3.9018 3.9097 PRESSURE: 6974000 -160.246 25.4332 -68.3979 25.4333 6.21524 119.472 -68.3985 119.472 -248.193 GPRESSURE: 6974000 -104.97 53.3074 -71.2931 34.236 46.5335 175.01 -71.4479 32.7356 -239.507 PRESSAVG: 6974000 -60.0019 0.637741 -27.0235 0.637679 37.2671 -30.698 -27.0235 -30.698 37.7574 GPRESSAVG: 6974000 -59.7549 0.656819 -27.1441 0.321666 37.2986 -30.3881 -27.1459 -31.4001 37.4963 TIMING: 6974000 CPU: 18134.5, 0.00257319/step Wall: 18134.5, 0.00257319/step, 2.16291 hours remaining, 211.480469 MB of memory in use. ENERGY: 6974000 604.3907 1778.1982 1746.1642 99.8671 -211959.0032 17953.1153 0.0000 0.0000 34714.3396 -155062.9281 301.0608 -189777.2677 -154966.1762 300.0202 -134.0745 -99.3145 561151.0703 5.0075 5.0133 PRESSURE: 6975000 158.066 84.8976 20.6336 84.8972 -223.292 -30.7809 20.634 -30.7799 138.607 GPRESSURE: 6975000 184.783 72.3452 98.2012 16.8635 -119.54 -70.7239 26.4719 -56.9395 103.368 PRESSAVG: 6975000 -13.5241 -5.42391 -1.51472 -5.42393 -15.9004 -20.0518 -1.51471 -20.0518 23.2003 GPRESSAVG: 6975000 -13.3717 -5.24895 -1.3165 -5.03565 -15.788 -20.4196 -1.39033 -19.3837 22.9649 TIMING: 6975000 CPU: 18137.1, 0.0025637/step Wall: 18137.1, 0.0025637/step, 2.15422 hours remaining, 211.480469 MB of memory in use. ENERGY: 6975000 605.2292 1726.8240 1736.7339 96.9790 -212329.9247 18190.7767 0.0000 0.0000 34705.6158 -155267.7661 300.9851 -189973.3819 -155184.2550 299.6182 24.4605 56.2039 561752.3766 -2.0747 -2.0649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6975000 WRITING VELOCITIES TO RESTART FILE AT STEP 6975000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6975000 WRITING COORDINATES TO RESTART FILE AT STEP 6975000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6976000 -163.68 -39.2208 56.1707 -39.2208 -256.555 -47.1688 56.1717 -47.1685 73.5754 GPRESSURE: 6976000 -174.326 -40.1971 60.9622 35.9355 -187.026 -14.3452 -23.6316 -0.899964 105.915 PRESSAVG: 6976000 13.6346 -31.5151 -4.69493 -31.5151 -1.91508 4.90783 -4.69489 4.90778 -7.65186 GPRESSAVG: 6976000 13.3735 -31.9044 -5.0559 -31.434 -2.23435 5.24374 -4.50404 4.41416 -7.28166 TIMING: 6976000 CPU: 18139.7, 0.00260149/step Wall: 18139.7, 0.00260149/step, 2.18525 hours remaining, 211.480469 MB of memory in use. ENERGY: 6976000 635.3474 1705.6429 1745.7355 100.0487 -212093.2328 18136.7602 0.0000 0.0000 34524.3416 -155245.3566 299.4130 -189769.6981 -155148.5273 299.2371 -115.5531 -85.1456 563276.5926 1.3559 1.2858 LDB: ============= START OF LOAD BALANCING ============== 18143.7 LDB: ============== END OF LOAD BALANCING =============== 18143.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18143.7 LDB: ============= START OF LOAD BALANCING ============== 18144 LDB: Largest compute 5841 load 0.024306 is 20.4% of average load 0.119104 LDB: Average compute 0.001335 is 1.1% of average load 0.119104 LDB: TIME 18144 LOAD: AVG 0.119104 MAX 0.165819 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 18144 LOAD: AVG 0.119104 MAX 0.165819 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.09 MB LDB: TIME 18144 LOAD: AVG 0.119104 MAX 0.165819 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.09 MB LDB: ============== END OF LOAD BALANCING =============== 18144 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 PRESSURE: 6977000 -137.772 -3.66116 -0.693181 -3.66087 -177.941 -76.9985 -0.692476 -76.9991 -235.946 GPRESSURE: 6977000 -91.9814 -96.2155 36.8543 13.4202 -148.942 -84.0978 -22.2681 -115.124 -209.915 PRESSAVG: 6977000 43.3344 -27.7456 -30.6683 -27.7456 -28.7885 2.42145 -30.6682 2.42141 6.52248 GPRESSAVG: 6977000 43.1183 -27.3004 -30.2709 -27.7602 -28.5709 2.45156 -30.8114 2.34642 6.53463 TIMING: 6977000 CPU: 18142.2, 0.0025779/step Wall: 18142.2, 0.0025779/step, 2.16472 hours remaining, 212.328125 MB of memory in use. ENERGY: 6977000 613.4003 1846.6177 1725.3971 95.7583 -212213.3072 18045.5901 0.0000 0.0000 34393.2926 -155493.2511 298.2765 -189886.5437 -155395.7944 299.2798 -183.8862 -150.2795 561925.5200 7.0228 7.0273 PRESSURE: 6978000 140.11 9.73525 -2.99604 9.73536 20.476 103.149 -2.99592 103.149 144.636 GPRESSURE: 6978000 186.261 -53.6056 -41.9217 0.161936 54.9747 99.2292 -51.6978 97.3282 161.329 PRESSAVG: 6978000 2.31312 11.1214 -9.13816 11.1214 -33.3504 5.57942 -9.13814 5.57945 30.5238 GPRESSAVG: 6978000 2.57785 10.7892 -8.76936 11.0618 -33.476 5.78391 -9.43148 5.61953 30.681 TIMING: 6978000 CPU: 18144.8, 0.00255889/step Wall: 18144.8, 0.00255889/step, 2.14804 hours remaining, 212.328125 MB of memory in use. ENERGY: 6978000 578.9930 1763.7414 1693.3941 98.2475 -212601.7774 18410.5755 0.0000 0.0000 34507.9847 -155548.8411 299.2711 -190056.8258 -155455.5773 298.8124 101.7405 134.1883 562006.9897 -0.1711 -0.0724 PRESSURE: 6979000 159.321 -59.2174 -135.88 -59.2185 -416.606 101.463 -135.879 101.463 -85.6399 GPRESSURE: 6979000 135.778 -5.77448 -223.623 -106.408 -334.669 78.695 4.87446 106.483 -47.4967 PRESSAVG: 6979000 33.1695 -0.03391 12.7397 -0.0339178 -51.8365 -4.89281 12.7396 -4.89276 3.32029 GPRESSAVG: 6979000 33.0163 0.0637905 12.4036 -0.0636215 -51.4486 -5.04504 12.8152 -4.45564 3.18069 TIMING: 6979000 CPU: 18147.4, 0.00255937/step Wall: 18147.4, 0.00255937/step, 2.14774 hours remaining, 212.328125 MB of memory in use. ENERGY: 6979000 598.2752 1793.7586 1744.1108 104.4325 -212125.9433 18140.4860 0.0000 0.0000 34165.4130 -155579.4673 296.3002 -189744.8802 -155477.0006 298.4371 -114.3083 -82.1292 563870.5588 -5.1156 -5.0838 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 6980000 224.054 -80.3897 161.66 -80.3902 171.727 18.5639 161.66 18.5639 198.32 GPRESSURE: 6980000 301.446 -187.062 128.423 -14.9886 178.759 85.9204 87.1524 -28.3134 201.897 PRESSAVG: 6980000 34.0456 0.320066 -19.4379 0.320035 -47.5535 13.5038 -19.4379 13.5038 14.3659 GPRESSAVG: 6980000 34.1658 -0.444958 -19.8527 0.674487 -47.7778 13.6592 -19.3809 13.0391 14.4449 TIMING: 6980000 CPU: 18149.9, 0.00258091/step Wall: 18149.9, 0.00258091/step, 2.1651 hours remaining, 212.453125 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: 6980000 571.0815 1772.3668 1723.8320 107.8333 -213372.4335 18732.3775 0.0000 0.0000 34413.4702 -156051.4722 298.4515 -190464.9424 -155957.5747 297.8238 198.0337 227.3670 560039.7782 0.2860 0.2776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6980000 LDB: ============= START OF LOAD BALANCING ============== 18154 LDB: ============== END OF LOAD BALANCING =============== 18154 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18154 LDB: ============= START OF LOAD BALANCING ============== 18154.2 LDB: Largest compute 5841 load 0.024293 is 20.4% of average load 0.119084 LDB: Average compute 0.001336 is 1.1% of average load 0.119084 LDB: TIME 18154.2 LOAD: AVG 0.119084 MAX 0.16565 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 18154.2 LOAD: AVG 0.119084 MAX 0.16565 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.211 MB LDB: TIME 18154.2 LOAD: AVG 0.119084 MAX 0.16565 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18154.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18154.2 PRESSURE: 6981000 -161.34 121.693 12.3791 121.693 -230.427 -60.8501 12.3799 -60.8504 22.6417 GPRESSURE: 6981000 -138.861 143.891 17.5655 178.332 -142.29 -126.579 47.3412 -82.5116 13.9891 PRESSAVG: 6981000 -1.8792 15.6115 -1.45005 15.6115 -31.1098 -5.90793 -1.4501 -5.90798 12.1893 GPRESSAVG: 6981000 -2.05115 15.9665 -0.828441 15.4108 -30.9045 -6.01606 -1.47812 -5.78463 12.1635 TIMING: 6981000 CPU: 18152.5, 0.00258022/step Wall: 18152.5, 0.00258022/step, 2.1638 hours remaining, 212.636719 MB of memory in use. ENERGY: 6981000 592.3693 1747.1455 1757.5956 107.6571 -212447.9521 18062.5583 0.0000 0.0000 34516.3638 -155664.2625 299.3438 -190180.6262 -155570.8336 297.8253 -123.0418 -89.0541 561177.7560 -6.9332 -6.9307 PRESSURE: 6982000 61.7486 -65.8086 -44.8336 -65.809 238.247 -58.7286 -44.8333 -58.7292 -64.6534 GPRESSURE: 6982000 111.597 -132.091 -49.2845 -56.7221 280.485 -68.1728 -58.0635 -18.869 -48.9275 PRESSAVG: 6982000 -12.9595 1.35344 -27.3708 1.35346 6.87553 18.4952 -27.3708 18.4953 9.73222 GPRESSAVG: 6982000 -13.0115 1.74733 -27.7786 1.4007 6.96165 18.5572 -27.7072 18.5785 9.46008 TIMING: 6982000 CPU: 18155.1, 0.00255444/step Wall: 18155.1, 0.00255444/step, 2.14147 hours remaining, 212.835938 MB of memory in use. ENERGY: 6982000 610.7437 1759.1495 1730.3719 100.8745 -212571.3404 18313.0529 0.0000 0.0000 34229.3112 -155827.8367 296.8543 -190057.1479 -155737.7583 298.1227 78.4474 114.3849 560511.0145 1.2161 1.1367 PRESSURE: 6983000 -90.4113 11.9465 -6.37328 11.9454 104.942 -39.7945 -6.37264 -39.7951 -142.581 GPRESSURE: 6983000 -45.5233 39.5833 23.351 69.9413 114.339 4.19947 74.6329 30.3698 -103.251 PRESSAVG: 6983000 -1.74716 -2.17049 -3.8833 -2.17051 2.33019 6.4763 -3.88328 6.47626 -0.471883 GPRESSAVG: 6983000 -1.93373 -2.20788 -4.07978 -1.92225 2.52356 6.39147 -3.7215 6.39845 -0.386932 TIMING: 6983000 CPU: 18157.6, 0.00255716/step Wall: 18157.6, 0.00255716/step, 2.14305 hours remaining, 212.835938 MB of memory in use. ENERGY: 6983000 581.1289 1794.0337 1724.9567 99.6174 -212237.7066 18267.0157 0.0000 0.0000 34404.6316 -155366.3226 298.3748 -189770.9542 -155264.2006 298.4278 -42.6834 -11.4786 562080.2533 0.0370 0.0676 PRESSURE: 6984000 -51.15 23.0996 -14.8152 23.0994 70.7949 -110.71 -14.8159 -110.71 -79.0063 GPRESSURE: 6984000 26.8626 16.601 -65.2598 71.1406 60.1276 -163.785 -25.4589 -71.3836 -48.4242 PRESSAVG: 6984000 -1.30642 -16.8528 25.9605 -16.8528 -2.03453 -24.9896 25.9604 -24.9896 -18.5116 GPRESSAVG: 6984000 -1.26199 -16.5762 26.1338 -17.1834 -2.07765 -25.177 25.9434 -24.8553 -18.5771 TIMING: 6984000 CPU: 18160.2, 0.00256293/step Wall: 18160.2, 0.00256293/step, 2.14717 hours remaining, 212.835938 MB of memory in use. ENERGY: 6984000 616.4803 1787.7809 1729.8764 98.6010 -212501.5697 18239.7825 0.0000 0.0000 34472.2508 -155556.7978 298.9612 -190029.0486 -155469.9274 298.6520 -19.7872 12.8554 559874.7041 -7.2842 -7.3056 LDB: ============= START OF LOAD BALANCING ============== 18164.2 LDB: ============== END OF LOAD BALANCING =============== 18164.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18164.2 LDB: ============= START OF LOAD BALANCING ============== 18164.5 LDB: Largest compute 5841 load 0.024627 is 20.7% of average load 0.119186 LDB: Average compute 0.001346 is 1.1% of average load 0.119186 LDB: TIME 18164.5 LOAD: AVG 0.119186 MAX 0.163013 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.707 MB LDB: TIME 18164.5 LOAD: AVG 0.119186 MAX 0.163013 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.723 MB LDB: TIME 18164.5 LOAD: AVG 0.119186 MAX 0.163013 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18164.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18164.5 WRITING COORDINATES TO DCD FILE MD.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 -106.859 -50.5879 -7.0203 -50.588 -68.5317 62.5816 -7.01969 62.5823 -247.553 GPRESSURE: 6985000 -123.749 53.0512 4.56573 -99.7761 -88.5914 4.59731 21.2949 156.839 -121.94 PRESSAVG: 6985000 -4.17946 1.75004 -11.9485 1.75004 3.96444 -19.1354 -11.9485 -19.1354 3.16556 GPRESSAVG: 6985000 -4.30942 1.4633 -11.8346 1.75427 4.22301 -19.1094 -11.7416 -19.2011 3.09752 TIMING: 6985000 CPU: 18162.8, 0.00264088/step Wall: 18162.8, 0.00264088/step, 2.21174 hours remaining, 210.847656 MB of memory in use. ENERGY: 6985000 588.2310 1817.1162 1721.2090 98.3247 -212311.8604 18088.3449 0.0000 0.0000 34520.9930 -155477.6416 299.3840 -189998.6346 -155384.1589 298.9623 -140.9812 -111.4268 560318.9564 0.9835 1.0037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6985000 PRESSURE: 6986000 158.684 -31.6416 -7.93499 -31.6422 175.271 -4.46549 -7.93662 -4.46495 32.4245 GPRESSURE: 6986000 201.182 20.948 14.5181 -112.488 189.331 29.5662 -44.9225 26.6734 59.7089 PRESSAVG: 6986000 22.2058 0.519016 51.6163 0.519019 -4.70816 -7.86826 51.6164 -7.86823 -12.4946 GPRESSAVG: 6986000 22.0187 0.653714 51.7011 0.381654 -5.2792 -7.47598 51.5821 -8.5031 -12.2062 TIMING: 6986000 CPU: 18165.4, 0.00256487/step Wall: 18165.4, 0.00256487/step, 2.14736 hours remaining, 210.847656 MB of memory in use. ENERGY: 6986000 589.5036 1772.8093 1730.6336 93.3944 -212553.8208 18392.4149 0.0000 0.0000 34687.6827 -155287.3822 300.8296 -189975.0649 -155184.0035 299.5758 122.1263 150.0740 562456.4142 1.6677 1.5111 PRESSURE: 6987000 -33.6279 -162.617 -32.5272 -162.617 -36.4352 60.0786 -32.5275 60.0796 -241.191 GPRESSURE: 6987000 11.5022 -43.8357 -122.959 -201.294 5.20957 -6.11978 -7.69985 77.7838 -227.686 PRESSAVG: 6987000 3.58784 20.5214 26.7561 20.5215 -15.0172 10.9848 26.7562 10.9848 17.5478 GPRESSAVG: 6987000 3.48287 20.3418 26.9066 20.6451 -14.6174 10.0945 26.3753 11.806 17.2434 TIMING: 6987000 CPU: 18168, 0.0025718/step Wall: 18168, 0.0025718/step, 2.15245 hours remaining, 210.847656 MB of memory in use. ENERGY: 6987000 610.3295 1797.8100 1723.6771 105.0256 -212302.7029 18208.4723 0.0000 0.0000 34645.1100 -155212.2783 300.4604 -189857.3883 -155119.2676 299.7189 -103.7512 -70.3248 561640.9319 2.0395 2.0363 PRESSURE: 6988000 76.2133 96.915 74.6374 96.9153 -268.736 -84.0815 74.6376 -84.0828 -78.5139 GPRESSURE: 6988000 87.9085 95.683 -36.3224 97.6648 -243.158 -91.2178 101.481 -46.2105 -19.0147 PRESSAVG: 6988000 -5.14769 -23.0721 15.5678 -23.0721 19.2403 -18.8258 15.5677 -18.8258 2.66359 GPRESSAVG: 6988000 -5.24053 -22.8676 15.5954 -22.9326 19.2126 -18.6478 15.439 -19.1874 2.57294 TIMING: 6988000 CPU: 18170.5, 0.00255401/step Wall: 18170.5, 0.00255401/step, 2.13686 hours remaining, 210.847656 MB of memory in use. ENERGY: 6988000 606.5874 1852.6326 1708.7557 94.8820 -211874.0873 17857.2525 0.0000 0.0000 34502.5848 -155251.3924 299.2243 -189753.9772 -155165.9353 299.8229 -90.3455 -58.0882 561300.1547 5.5854 5.5150 LDB: ============= START OF LOAD BALANCING ============== 18174.6 LDB: ============== END OF LOAD BALANCING =============== 18174.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18174.6 LDB: ============= START OF LOAD BALANCING ============== 18174.8 LDB: Largest compute 5843 load 0.024691 is 20.7% of average load 0.119175 LDB: Average compute 0.001345 is 1.1% of average load 0.119175 LDB: TIME 18174.8 LOAD: AVG 0.119175 MAX 0.160828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 18174.8 LOAD: AVG 0.119175 MAX 0.160828 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 18174.8 LOAD: AVG 0.119175 MAX 0.160828 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18174.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18174.8 PRESSURE: 6989000 42.7983 52.5318 153.741 52.5313 -58.4201 4.89962 153.74 4.89924 -42.5196 GPRESSURE: 6989000 80.2566 24.898 111.678 93.9122 -50.6557 83.6267 129.757 -60.8905 9.46508 PRESSAVG: 6989000 31.0267 38.3542 2.8038 38.3542 -39.2262 2.46965 2.80378 2.46966 18.4652 GPRESSAVG: 6989000 31.0645 38.4479 2.36788 38.0422 -39.18 2.76884 2.80519 2.62424 18.2567 TIMING: 6989000 CPU: 18173.1, 0.00257861/step Wall: 18173.1, 0.00257861/step, 2.15672 hours remaining, 211.933594 MB of memory in use. ENERGY: 6989000 579.1284 1783.5904 1725.6436 100.3393 -212279.7501 18200.1187 0.0000 0.0000 34389.2998 -155501.6299 298.2418 -189890.9297 -155405.2783 298.9503 -19.3805 13.0220 560169.3269 3.4219 3.3804 PRESSURE: 6990000 -98.528 109.77 93.5644 109.77 85.7091 125.492 93.5637 125.491 -104.505 GPRESSURE: 6990000 -36.5134 156.374 167.061 104.199 117.936 137.824 149.116 122.135 -88.2739 PRESSAVG: 6990000 5.14211 3.17767 -16.0533 3.17767 -3.05032 6.66929 -16.0534 6.66929 -1.19196 GPRESSAVG: 6990000 4.91447 2.78589 -16.0245 3.49596 -2.96466 6.64201 -15.5071 6.47729 -1.00145 TIMING: 6990000 CPU: 18175.7, 0.00255807/step Wall: 18175.7, 0.00255807/step, 2.13883 hours remaining, 212.136719 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: 6990000 599.1263 1734.2756 1722.6051 109.4825 -212169.3963 18001.5515 0.0000 0.0000 34495.9650 -155506.3902 299.1669 -190002.3553 -155410.6023 298.3008 -39.1079 -2.2839 562143.9884 0.2999 0.3161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6990000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 6990000 WRITING COORDINATES TO RESTART FILE AT STEP 6990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6991000 -25.457 -79.1041 -29.4143 -79.1043 -80.1227 217.828 -29.4136 217.83 162.492 GPRESSURE: 6991000 18.1322 -78.3954 -2.52369 -85.8278 -26.5526 267.869 -27.6821 281.49 182.687 PRESSAVG: 6991000 1.76538 8.03902 -9.97254 8.03903 6.10203 26.4483 -9.97255 26.4482 7.23626 GPRESSAVG: 6991000 1.70925 8.20387 -9.90654 7.79473 5.57455 26.4513 -10.3178 26.1779 7.709 TIMING: 6991000 CPU: 18178.3, 0.00259792/step Wall: 18178.3, 0.00259792/step, 2.17143 hours remaining, 212.136719 MB of memory in use. ENERGY: 6991000 604.7461 1734.5736 1712.1037 103.8268 -212410.2666 18256.9692 0.0000 0.0000 34269.5212 -155728.5261 297.2031 -189998.0473 -155620.7864 298.5799 18.9708 58.0887 560907.0765 5.0346 4.9976 PRESSURE: 6992000 148.778 100.611 -37.2832 100.612 202.175 73.3646 -37.2837 73.3642 237.184 GPRESSURE: 6992000 145.14 56.3014 22.7877 94.7588 213.151 38.243 -12.0941 102.364 342.071 PRESSAVG: 6992000 4.46189 -10.4453 -12.9471 -10.4453 -25.0079 -18.6563 -12.9472 -18.6563 35.2888 GPRESSAVG: 6992000 4.30285 -10.4549 -12.9037 -10.644 -24.671 -18.8368 -12.9451 -18.4931 35.1321 TIMING: 6992000 CPU: 18180.8, 0.00256364/step Wall: 18180.8, 0.00256364/step, 2.14207 hours remaining, 212.136719 MB of memory in use. ENERGY: 6992000 641.0895 1804.4998 1734.0054 104.2827 -213038.0495 18741.3591 0.0000 0.0000 34611.7876 -155401.0254 300.1714 -190012.8130 -155308.7208 298.7482 196.0458 233.4540 561960.5634 4.9143 4.9213 LDB: ============= START OF LOAD BALANCING ============== 18184.9 LDB: ============== END OF LOAD BALANCING =============== 18184.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18184.9 LDB: ============= START OF LOAD BALANCING ============== 18185.1 LDB: Largest compute 5843 load 0.024309 is 20.4% of average load 0.119170 LDB: Average compute 0.001338 is 1.1% of average load 0.119170 LDB: TIME 18185.1 LOAD: AVG 0.11917 MAX 0.163165 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.336 MB LDB: TIME 18185.1 LOAD: AVG 0.11917 MAX 0.163165 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.336 MB LDB: TIME 18185.1 LOAD: AVG 0.11917 MAX 0.163165 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18185.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18185.1 PRESSURE: 6993000 136.753 -26.2368 -11.1187 -26.2359 327.323 141.138 -11.1182 141.138 194.205 GPRESSURE: 6993000 183.265 2.27617 -84.7596 -42.1026 339.192 231.115 -61.7546 45.4493 232.677 PRESSAVG: 6993000 -0.826109 2.95753 11.0943 2.95753 -21.7957 14.8959 11.0943 14.8959 10.3021 GPRESSAVG: 6993000 -0.44917 2.7947 11.0904 3.5536 -22.2091 14.6213 11.012 14.7624 10.3176 TIMING: 6993000 CPU: 18183.4, 0.00256804/step Wall: 18183.4, 0.00256804/step, 2.14503 hours remaining, 210.785156 MB of memory in use. ENERGY: 6993000 603.7767 1808.1532 1734.3291 118.9471 -212305.9964 18430.6975 0.0000 0.0000 34537.1784 -155072.9145 299.5243 -189610.0930 -154975.1770 299.9815 219.4270 251.7115 560312.6691 -4.1066 -4.1136 PRESSURE: 6994000 143.31 45.2993 -178.936 45.2987 -74.4433 -65.1835 -178.936 -65.1837 140.512 GPRESSURE: 6994000 215.828 60.4679 -204.704 -46.9234 -74.3516 -49.2716 -168.936 -61.7216 172.112 PRESSAVG: 6994000 2.99164 -17.9669 -9.83803 -17.9669 1.00208 18.3693 -9.83804 18.3692 -8.47015 GPRESSAVG: 6994000 3.07839 -18.0353 -10.2015 -18.1043 0.936931 18.8476 -9.68098 18.3942 -8.21372 TIMING: 6994000 CPU: 18186, 0.00256645/step Wall: 18186, 0.00256645/step, 2.14298 hours remaining, 210.785156 MB of memory in use. ENERGY: 6994000 598.2796 1776.1919 1717.5862 113.2610 -212323.9997 18363.0291 0.0000 0.0000 34562.3785 -155193.2735 299.7429 -189755.6520 -155094.1509 300.2233 69.7930 104.5293 561772.2654 -1.4921 -1.3995 PRESSURE: 6995000 -107.561 87.7511 -23.1221 87.751 -188.737 -236.936 -23.1212 -236.936 -65.9447 GPRESSURE: 6995000 -70.38 111.658 -28.8907 27.6493 -161.223 -286.649 60.213 -210.938 -24.7805 PRESSAVG: 6995000 -9.69317 -9.60463 39.1751 -9.60461 4.49086 -19.7133 39.1751 -19.7133 12.1381 GPRESSAVG: 6995000 -9.71544 -9.64178 39.1228 -9.59918 4.35078 -19.5441 39.1109 -20.0367 12.1043 TIMING: 6995000 CPU: 18188.5, 0.0025622/step Wall: 18188.5, 0.0025622/step, 2.13873 hours remaining, 210.785156 MB of memory in use. ENERGY: 6995000 631.8395 1757.6156 1731.0503 97.5560 -211996.1161 18228.5421 0.0000 0.0000 34536.3971 -155013.1155 299.5175 -189549.5126 -154919.0183 299.9144 -120.7475 -85.4610 563264.3692 2.3119 2.2465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6995000 WRITING COORDINATES TO DCD FILE MD.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 -18.8374 -28.5094 -31.8401 -28.5098 -50.8849 35.7194 -31.8401 35.7199 181.333 GPRESSURE: 6996000 80.6131 -13.1225 -40.2554 -41.5166 -44.1 58.3323 -63.6617 -61.823 168.087 PRESSAVG: 6996000 -27.2909 -6.52819 24.6495 -6.52818 -33.4115 8.14812 24.6495 8.1481 48.9852 GPRESSAVG: 6996000 -27.3732 -6.55723 25.0643 -6.70585 -33.1841 7.52438 24.3129 8.5867 48.9938 TIMING: 6996000 CPU: 18191.1, 0.00258359/step Wall: 18191.1, 0.00258359/step, 2.15586 hours remaining, 210.785156 MB of memory in use. ENERGY: 6996000 592.5985 1735.2857 1730.2160 105.1480 -212064.6937 18241.6745 0.0000 0.0000 34830.5454 -154829.2257 302.0686 -189659.7711 -154729.6388 300.7411 37.2037 68.1999 563003.1856 -3.9058 -3.8545 LDB: ============= START OF LOAD BALANCING ============== 18195.1 LDB: ============== END OF LOAD BALANCING =============== 18195.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18195.1 LDB: ============= START OF LOAD BALANCING ============== 18195.4 LDB: Largest compute 5841 load 0.022912 is 19.2% of average load 0.119227 LDB: Average compute 0.001336 is 1.1% of average load 0.119227 LDB: TIME 18195.4 LOAD: AVG 0.119227 MAX 0.162161 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 18195.4 LOAD: AVG 0.119227 MAX 0.162161 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 18195.4 LOAD: AVG 0.119227 MAX 0.162161 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: ============== END OF LOAD BALANCING =============== 18195.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18195.4 PRESSURE: 6997000 45.0886 -87.7534 36.7715 -87.753 131.938 96.2233 36.7721 96.2237 -310.493 GPRESSURE: 6997000 83.3598 -63.7349 89.994 -65.5354 204.87 61.8687 -41.1089 124.028 -308.055 PRESSAVG: 6997000 -5.6741 22.9764 14.996 22.9765 -2.90366 10.1026 14.996 10.1026 10.0754 GPRESSAVG: 6997000 -5.7183 23.0211 14.6623 23.1563 -3.11078 10.412 15.0535 10.2527 10.1214 TIMING: 6997000 CPU: 18193.7, 0.00258038/step Wall: 18193.7, 0.00258038/step, 2.15247 hours remaining, 213.351562 MB of memory in use. ENERGY: 6997000 640.5451 1757.3007 1702.4744 98.7912 -211988.9581 18132.2279 0.0000 0.0000 34796.2584 -154861.3606 301.7712 -189657.6189 -154772.0587 300.9667 -44.4890 -6.6084 561879.8710 0.4992 0.4308 PRESSURE: 6998000 -94.261 -128.65 19.0315 -128.65 88.4409 -44.4155 19.0313 -44.4156 175.561 GPRESSURE: 6998000 -26.7161 -188.939 -11.6714 -152.847 82.1307 41.927 57.5233 -100.917 213.584 PRESSAVG: 6998000 -5.79914 -29.9207 14.485 -29.9207 27.0552 17.9038 14.485 17.9038 -11.899 GPRESSAVG: 6998000 -5.69371 -29.7472 14.4512 -30.3428 27.1498 17.8898 14.3665 17.8888 -12.1078 TIMING: 6998000 CPU: 18196.2, 0.00256503/step Wall: 18196.2, 0.00256503/step, 2.13895 hours remaining, 213.550781 MB of memory in use. ENERGY: 6998000 590.7699 1754.9978 1741.3362 110.4125 -212550.0651 18358.3922 0.0000 0.0000 34707.0806 -155287.0760 300.9978 -189994.1566 -155196.2531 299.8623 56.5802 89.6661 561353.0708 3.1190 3.1161 PRESSURE: 6999000 181.089 -91.2886 4.47517 -91.2893 -151.876 -33.0645 4.47539 -33.0651 156.086 GPRESSURE: 6999000 207.198 -80.6026 26.4108 -17.4619 -74.6516 -70.6853 19.9097 56.2238 152.18 PRESSAVG: 6999000 -34.5819 -32.637 -4.87131 -32.637 23.2798 -19.1759 -4.87136 -19.176 8.50864 GPRESSAVG: 6999000 -34.7937 -32.6689 -4.62107 -32.4462 23.2828 -19.734 -5.28673 -18.742 8.48283 TIMING: 6999000 CPU: 18198.8, 0.00256272/step Wall: 18198.8, 0.00256272/step, 2.13631 hours remaining, 213.550781 MB of memory in use. ENERGY: 6999000 606.2848 1846.2276 1721.3979 100.7635 -212363.7991 18472.4603 0.0000 0.0000 34477.0535 -155139.6114 299.0029 -189616.6649 -155050.7553 299.8197 61.7665 94.9086 561809.0830 -0.9312 -1.0094 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7000000 WRITING COORDINATES TO RESTART FILE AT STEP 7000000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7000000 -363.047 8.26928 -44.7733 8.26968 0.236539 196.547 -44.7729 196.546 -92.0482 GPRESSURE: 7000000 -307.874 -30.511 -40.9458 115.867 58.3659 164.25 -51.368 181.158 -99.512 PRESSAVG: 7000000 -20.8577 5.32508 -4.93403 5.3251 29.4499 8.72869 -4.93406 8.72874 -6.64325 GPRESSAVG: 7000000 -20.4855 4.83557 -4.9481 5.55673 29.1537 9.01543 -4.16438 8.18432 -6.62989 TIMING: 7000000 CPU: 18201.5, 0.00265854/step Wall: 18201.5, 0.00265854/step, 2.21545 hours remaining, 213.550781 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: 7000000 654.6288 1808.3447 1742.5351 98.7820 -212463.2696 18186.1390 0.0000 0.0000 34445.1716 -155527.6685 298.7264 -189972.8401 -155438.1066 299.8097 -151.6196 -116.3400 561908.8371 0.6497 0.6794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000000 WRITING VELOCITIES TO RESTART FILE AT STEP 7000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18205.5 LDB: ============== END OF LOAD BALANCING =============== 18205.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18205.5 LDB: ============= START OF LOAD BALANCING ============== 18205.8 LDB: Largest compute 5842 load 0.023312 is 19.6% of average load 0.119197 LDB: Average compute 0.001331 is 1.1% of average load 0.119197 LDB: TIME 18205.8 LOAD: AVG 0.119197 MAX 0.16721 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.762 MB LDB: TIME 18205.8 LOAD: AVG 0.119197 MAX 0.16721 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.762 MB LDB: TIME 18205.8 LOAD: AVG 0.119197 MAX 0.16721 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18205.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18205.8 PRESSURE: 7001000 277.036 44.0726 -54.6611 44.0735 150.232 -72.2531 -54.6605 -72.254 225.8 GPRESSURE: 7001000 296.632 59.9472 -102.464 71.9349 228.634 -27.6046 -3.187 -75.119 231.666 PRESSAVG: 7001000 27.0006 -16.7489 -33.0519 -16.749 -16.2507 19.3989 -33.0519 19.399 -12.3649 GPRESSAVG: 7001000 26.7641 -16.0897 -33.3082 -17.6481 -15.7445 19.5662 -33.2896 19.6886 -12.3751 TIMING: 7001000 CPU: 18204, 0.00257852/step Wall: 18204, 0.00257852/step, 2.14805 hours remaining, 211.042969 MB of memory in use. ENERGY: 7001000 609.9699 1828.0314 1708.3709 107.3741 -212987.0748 18784.8043 0.0000 0.0000 34490.1649 -155458.3594 299.1166 -189948.5242 -155364.6119 298.7009 217.6892 252.3107 561429.5117 -0.5383 -0.4518 PRESSURE: 7002000 54.8786 99.7273 -86.3972 99.7269 -48.4288 -117.045 -86.3977 -117.045 -182.877 GPRESSURE: 7002000 36.4396 83.6172 -75.9918 112.259 23.6823 -178.355 -85.8791 -91.159 -140.079 PRESSAVG: 7002000 3.59004 6.72813 -2.41527 6.72812 -5.15886 -32.2993 -2.4153 -32.2993 -0.0824015 GPRESSAVG: 7002000 3.67519 6.73874 -2.04443 6.98405 -5.37162 -31.7901 -2.32225 -32.5112 0.0346812 TIMING: 7002000 CPU: 18206.6, 0.00255526/step Wall: 18206.6, 0.00255526/step, 2.12796 hours remaining, 211.042969 MB of memory in use. ENERGY: 7002000 578.3104 1804.0415 1713.3430 103.3871 -211968.6858 18100.1549 0.0000 0.0000 34295.7802 -155373.6686 297.4308 -189669.4489 -155285.2499 298.8215 -58.8091 -26.6525 563287.0577 -0.5504 -0.5539 PRESSURE: 7003000 -54.4831 -37.5198 -83.5004 -37.5204 61.8358 113.797 -83.5007 113.796 26.8287 GPRESSURE: 7003000 -22.5666 -63.6372 -117.465 -50.5656 100.558 80.1068 -48.1272 113.555 52.0603 PRESSAVG: 7003000 13.9205 22.8944 1.06631 22.8944 10.2804 -12.6075 1.0663 -12.6075 -14.1549 GPRESSAVG: 7003000 14.0501 23.1569 0.887948 23.3443 10.2212 -12.7051 1.30726 -12.4246 -14.2435 TIMING: 7003000 CPU: 18209.2, 0.00255207/step Wall: 18209.2, 0.00255207/step, 2.1246 hours remaining, 211.042969 MB of memory in use. ENERGY: 7003000 640.9775 1771.3269 1743.5588 111.0241 -212316.8082 18372.1011 0.0000 0.0000 34385.3326 -155292.4872 298.2074 -189677.8198 -155193.4756 299.3529 11.3938 43.3506 563568.9623 3.3487 3.3426 PRESSURE: 7004000 129.253 -44.6851 -59.7579 -44.6857 -107.468 -108.789 -59.7573 -108.788 -22.5781 GPRESSURE: 7004000 101.949 9.56093 2.393 -93.4747 7.69552 -51.4525 -14.9136 -148.944 -8.99952 PRESSAVG: 7004000 17.8114 -7.75094 -19.6125 -7.75093 12.1771 -15.6411 -19.6125 -15.6412 -31.7432 GPRESSAVG: 7004000 17.4142 -8.0626 -19.6721 -8.20588 12.3637 -16.0843 -19.7752 -15.4525 -31.7429 TIMING: 7004000 CPU: 18211.7, 0.00255106/step Wall: 18211.7, 0.00255106/step, 2.12305 hours remaining, 211.042969 MB of memory in use. ENERGY: 7004000 607.8390 1810.2673 1738.6256 104.0205 -211847.6524 18003.0326 0.0000 0.0000 34496.1276 -155087.7399 299.1683 -189583.8675 -154996.9529 299.5655 -0.2645 33.5482 561954.0812 -0.5849 -0.6550 LDB: ============= START OF LOAD BALANCING ============== 18215.7 LDB: ============== END OF LOAD BALANCING =============== 18215.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18215.7 LDB: ============= START OF LOAD BALANCING ============== 18216 LDB: Largest compute 5843 load 0.022956 is 19.3% of average load 0.119173 LDB: Average compute 0.001342 is 1.1% of average load 0.119173 LDB: TIME 18216 LOAD: AVG 0.119173 MAX 0.164579 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 18216 LOAD: AVG 0.119173 MAX 0.164579 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 18216 LOAD: AVG 0.119173 MAX 0.164579 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18216 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18216 PRESSURE: 7005000 -256.264 -60.113 53.4083 -60.112 115.361 18.9014 53.4076 18.9006 37.6987 GPRESSURE: 7005000 -201.151 -35.7013 43.4742 -81.477 91.2136 -62.8664 63.0757 21.4728 101.207 PRESSAVG: 7005000 18.704 -1.4185 -4.78538 -1.41851 10.4679 -14.6067 -4.78538 -14.6067 -18.1908 GPRESSAVG: 7005000 18.939 -1.73433 -4.51405 -1.07896 10.0817 -14.3659 -4.94851 -14.8868 -18.0393 TIMING: 7005000 CPU: 18214.3, 0.00257495/step Wall: 18214.3, 0.00257495/step, 2.14221 hours remaining, 212.585938 MB of memory in use. ENERGY: 7005000 583.5407 1746.3794 1737.7725 99.2684 -212160.9054 18192.6650 0.0000 0.0000 34441.0646 -155360.2147 298.6908 -189801.2794 -155261.3788 299.6592 -34.4015 -2.9100 561674.8148 3.6604 3.6605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7005000 WRITING COORDINATES TO DCD FILE MD.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 -145.753 -49.9114 -9.1459 -49.9115 -118.169 36.2494 -9.14605 36.2499 17.6494 GPRESSURE: 7006000 -69.4047 -8.32559 35.976 -77.986 -133.869 80.6461 -33.5013 18.9244 58.8834 PRESSAVG: 7006000 13.7674 -1.53092 0.657141 -1.5309 -15.6202 5.10158 0.65714 5.10161 -16.7511 GPRESSAVG: 7006000 13.9454 -1.38757 0.63148 -1.77549 -15.5214 4.71921 0.372458 4.85683 -17.0799 TIMING: 7006000 CPU: 18216.9, 0.00259917/step Wall: 18216.9, 0.00259917/step, 2.16164 hours remaining, 212.585938 MB of memory in use. ENERGY: 7006000 584.4911 1799.9804 1690.4135 103.7050 -212207.2265 18173.8597 0.0000 0.0000 34433.4603 -155421.3166 298.6248 -189854.7769 -155325.1114 298.9582 -82.0911 -48.1302 562705.2782 -6.2013 -6.2186 PRESSURE: 7007000 -91.868 -55.4205 -109.878 -55.4214 -105.238 -58.4601 -109.878 -58.4615 -238.474 GPRESSURE: 7007000 -109.902 -63.8353 -68.1626 -16.3869 -32.8432 -25.9919 -147.894 -64.2701 -188.674 PRESSAVG: 7007000 -45.1603 6.943 -7.84064 6.94298 44.6044 -23.6829 -7.84066 -23.6829 -16.1123 GPRESSAVG: 7007000 -45.2563 6.7343 -7.74104 7.10619 44.6926 -23.4592 -7.77605 -23.3584 -16.0507 TIMING: 7007000 CPU: 18219.4, 0.00256259/step Wall: 18219.4, 0.00256259/step, 2.13051 hours remaining, 212.585938 MB of memory in use. ENERGY: 7007000 625.2055 1730.9026 1757.3239 100.1874 -212356.7763 18105.7369 0.0000 0.0000 34525.5230 -155511.8968 299.4232 -190037.4198 -155419.3114 299.0891 -145.1930 -110.4730 561750.2278 -5.5561 -5.5382 PRESSURE: 7008000 -21.23 32.566 -43.3568 32.5651 113.636 -58.97 -43.356 -58.9694 -152.86 GPRESSURE: 7008000 -7.18897 41.662 -46.2536 77.341 132.521 -11.1069 3.647 -113.666 -79.3493 PRESSAVG: 7008000 6.46705 -5.17 -29.1541 -5.17003 -14.7948 7.36632 -29.1541 7.36629 12.0436 GPRESSAVG: 7008000 6.425 -4.91854 -29.3118 -5.4505 -15.0088 7.64269 -29.1193 7.02981 12.2662 TIMING: 7008000 CPU: 18222, 0.00255472/step Wall: 18222, 0.00255472/step, 2.12326 hours remaining, 212.585938 MB of memory in use. ENERGY: 7008000 615.1846 1755.8274 1713.3107 108.9019 -212270.5323 18204.0550 0.0000 0.0000 34496.2396 -155377.0131 299.1693 -189873.2527 -155275.0622 299.5219 -20.1511 15.3275 562641.0552 1.2386 1.2275 LDB: ============= START OF LOAD BALANCING ============== 18226 LDB: ============== END OF LOAD BALANCING =============== 18226 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18226 LDB: ============= START OF LOAD BALANCING ============== 18226.3 LDB: Largest compute 5841 load 0.023338 is 19.6% of average load 0.119097 LDB: Average compute 0.001340 is 1.1% of average load 0.119097 LDB: TIME 18226.3 LOAD: AVG 0.119097 MAX 0.163797 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 18226.3 LOAD: AVG 0.119097 MAX 0.163797 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 18226.3 LOAD: AVG 0.119097 MAX 0.163797 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18226.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18226.3 PRESSURE: 7009000 -68.6928 79.9879 -83.7385 79.9878 -214.709 30.8851 -83.739 30.8845 -80.745 GPRESSURE: 7009000 -19.9728 68.9665 -62.6578 49.5467 -235.832 52.8096 17.8558 70.0564 -6.49265 PRESSAVG: 7009000 -15.8318 -5.35727 -9.17778 -5.35724 19.3171 -16.2446 -9.17776 -16.2446 11.1271 GPRESSAVG: 7009000 -16.1725 -5.3397 -9.24468 -5.26941 19.7079 -16.4112 -8.9056 -15.7273 10.8892 TIMING: 7009000 CPU: 18224.6, 0.00256649/step Wall: 18224.6, 0.00256649/step, 2.13232 hours remaining, 212.898438 MB of memory in use. ENERGY: 7009000 626.6025 1799.6345 1739.1228 100.1376 -212507.5745 18322.5114 0.0000 0.0000 34293.4651 -155626.1006 297.4107 -189919.5657 -155531.3118 299.0469 -121.3822 -87.4325 563736.3124 4.8708 4.8082 WRITING COORDINATES TO DCD FILE MD.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: 7010000 73.4535 72.7738 -127.57 72.7744 -39.7882 26.621 -127.569 26.6222 -213.298 GPRESSURE: 7010000 86.6157 75.5191 -71.0685 -10.4174 0.709676 12.1306 -90.9848 79.5484 -160.626 PRESSAVG: 7010000 1.99191 -23.3605 -2.13078 -23.3605 39.2406 3.86569 -2.13078 3.86569 -24.8023 GPRESSAVG: 7010000 2.16322 -23.5844 -1.87318 -22.7697 39.1137 3.67091 -1.87101 3.8127 -24.6923 TIMING: 7010000 CPU: 18227.1, 0.00258194/step Wall: 18227.1, 0.00258194/step, 2.14445 hours remaining, 212.968750 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: 7010000 630.1939 1753.6729 1736.1416 104.1141 -212061.0731 18182.5811 0.0000 0.0000 34404.2662 -155250.1033 298.3716 -189654.3694 -155153.2501 299.4470 -59.8774 -24.4335 562158.2574 5.4768 5.5282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7010000 PRESSURE: 7011000 -26.3 59.6134 -41.1681 59.6126 -66.6795 -30.6297 -41.1678 -30.631 37.3508 GPRESSURE: 7011000 18.0848 52.2249 -43.8695 -11.7903 -2.46802 -32.5961 -31.993 9.95054 31.1285 PRESSAVG: 7011000 -5.15037 7.47341 -23.8324 7.47343 -25.9312 35.4374 -23.8324 35.4374 34.4596 GPRESSAVG: 7011000 -5.1746 7.74498 -24.0072 6.86669 -25.7908 35.6306 -23.8402 35.252 34.2287 TIMING: 7011000 CPU: 18229.7, 0.00256212/step Wall: 18229.7, 0.00256212/step, 2.12727 hours remaining, 212.968750 MB of memory in use. ENERGY: 7011000 596.2670 1821.0743 1746.3851 96.8081 -212206.9792 18153.9958 0.0000 0.0000 34625.9760 -155166.4728 300.2944 -189792.4489 -155067.9217 299.7299 -18.5429 15.5818 561463.7260 1.1260 1.0878 PRESSURE: 7012000 5.66538 -52.4896 81.9694 -52.4907 -190.897 -146.603 81.9685 -146.602 -375.914 GPRESSURE: 7012000 68.1629 -87.5253 83.5036 19.2116 -154.75 -110.052 20.6778 -123.241 -367.6 PRESSAVG: 7012000 -25.2037 37.8107 11.1545 37.8107 -10.4065 19.4121 11.1546 19.4122 18.0223 GPRESSAVG: 7012000 -25.3176 37.8326 11.3005 38.159 -10.5626 19.2491 11.2019 19.7172 18.1902 TIMING: 7012000 CPU: 18232.3, 0.00256409/step Wall: 18232.3, 0.00256409/step, 2.12819 hours remaining, 212.968750 MB of memory in use. ENERGY: 7012000 608.8609 1759.8634 1735.7486 91.6727 -212171.8411 18089.4589 0.0000 0.0000 34691.4719 -155194.7648 300.8624 -189886.2367 -155106.9976 300.1881 -187.0485 -151.3955 563469.7792 -5.8626 -5.8966 LDB: ============= START OF LOAD BALANCING ============== 18236.3 LDB: ============== END OF LOAD BALANCING =============== 18236.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18236.3 LDB: ============= START OF LOAD BALANCING ============== 18236.6 LDB: Largest compute 5843 load 0.023755 is 19.9% of average load 0.119159 LDB: Average compute 0.001332 is 1.1% of average load 0.119159 LDB: TIME 18236.6 LOAD: AVG 0.119159 MAX 0.166761 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.961 MB LDB: TIME 18236.6 LOAD: AVG 0.119159 MAX 0.166761 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 18236.6 LOAD: AVG 0.119159 MAX 0.166761 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18236.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18236.6 PRESSURE: 7013000 -96.1517 99.9977 11.0005 99.9988 285.146 -84.6588 11 -84.6589 206.607 GPRESSURE: 7013000 -31.9421 66.2433 -23.1592 121.625 283.708 -156.064 -4.2671 -27.917 245.923 PRESSAVG: 7013000 9.59568 3.42105 10.4627 3.42105 -21.3359 -12.9273 10.4627 -12.9273 -1.86739 GPRESSAVG: 7013000 9.71935 3.10691 10.3588 3.75521 -21.3257 -12.8492 10.352 -13.4062 -1.66502 TIMING: 7013000 CPU: 18234.8, 0.00257806/step Wall: 18234.8, 0.00257806/step, 2.13907 hours remaining, 213.019531 MB of memory in use. ENERGY: 7013000 578.8280 1774.1935 1746.7363 103.5021 -212124.6619 18211.4751 0.0000 0.0000 34467.1236 -155242.8034 298.9168 -189709.9270 -155148.2287 299.9480 131.8672 165.8965 560978.5461 -4.5359 -4.4238 PRESSURE: 7014000 -92.6035 -60.5033 -122.064 -60.5019 -176.803 -58.8418 -122.063 -58.841 -301.679 GPRESSURE: 7014000 -66.0765 -98.8082 -114.627 -19.5584 -153.733 -36.121 -69.6379 -65.3293 -260.822 PRESSAVG: 7014000 -11.4183 -8.14912 -13.0421 -8.14912 7.9293 21.43 -13.042 21.43 11.4765 GPRESSAVG: 7014000 -11.3705 -7.88635 -12.8299 -8.41706 7.79866 21.1136 -13.3708 21.7956 11.4973 TIMING: 7014000 CPU: 18237.4, 0.00256167/step Wall: 18237.4, 0.00256167/step, 2.12476 hours remaining, 213.222656 MB of memory in use. ENERGY: 7014000 568.8247 1771.4709 1703.4811 104.1693 -212048.4993 18078.8283 0.0000 0.0000 34493.7731 -155327.9519 299.1479 -189821.7250 -155234.7234 298.9561 -190.3617 -160.2105 564333.7037 2.6625 2.6418 PRESSURE: 7015000 -119.205 -21.701 48.673 -21.7017 54.5517 -22.0906 48.6716 -22.0892 141.993 GPRESSURE: 7015000 -111.171 41.3162 27.7707 15.9181 119.635 -22.8253 64.0135 -32.2443 170.016 PRESSAVG: 7015000 -2.59375 14.9354 -17.5591 14.9354 0.920839 6.76226 -17.5592 6.76229 2.52704 GPRESSAVG: 7015000 -2.94862 14.7611 -17.2066 14.9992 1.28027 7.5164 -17.3955 6.73679 2.53661 TIMING: 7015000 CPU: 18240, 0.00255719/step Wall: 18240, 0.00255719/step, 2.12033 hours remaining, 213.222656 MB of memory in use. ENERGY: 7015000 613.3036 1769.3161 1708.5262 102.2891 -212524.4475 18403.7200 0.0000 0.0000 34550.9768 -155376.3156 299.6440 -189927.2925 -155286.5812 298.9871 25.7800 59.4933 562273.0788 0.2847 0.2894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7015000 WRITING VELOCITIES TO RESTART FILE AT STEP 7015000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7015000 WRITING COORDINATES TO RESTART FILE AT STEP 7015000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7016000 -31.7248 52.9298 65.2073 52.9302 101.13 -87.61 65.2064 -87.6096 118.891 GPRESSURE: 7016000 -0.878082 29.7866 66.8778 70.0586 135.681 -126.363 24.4508 -105.813 155.033 PRESSAVG: 7016000 -31.3362 18.5969 9.72744 18.5969 34.3185 -22.5532 9.72745 -22.5531 19.5703 GPRESSAVG: 7016000 -31.1394 18.3907 9.44612 18.5869 34.4008 -23.5464 10.0116 -21.904 19.3801 TIMING: 7016000 CPU: 18242.6, 0.00262838/step Wall: 18242.6, 0.00262838/step, 2.17863 hours remaining, 213.222656 MB of memory in use. ENERGY: 7016000 599.7899 1758.4263 1720.5168 109.8140 -212862.4878 18439.6858 0.0000 0.0000 34569.7629 -155664.4921 299.8069 -190234.2551 -155569.9134 299.2589 62.7653 96.6123 559953.1687 7.5175 7.5471 LDB: ============= START OF LOAD BALANCING ============== 18246.6 LDB: ============== END OF LOAD BALANCING =============== 18246.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18246.6 LDB: ============= START OF LOAD BALANCING ============== 18246.9 LDB: Largest compute 5843 load 0.023073 is 19.4% of average load 0.119141 LDB: Average compute 0.001338 is 1.1% of average load 0.119141 LDB: TIME 18246.9 LOAD: AVG 0.119141 MAX 0.168523 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 18246.9 LOAD: AVG 0.119141 MAX 0.168523 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 18246.9 LOAD: AVG 0.119141 MAX 0.168523 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18246.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18246.9 PRESSURE: 7017000 132.757 -38.1066 72.0297 -38.106 41.1258 -30.3106 72.0297 -30.3107 -324.699 GPRESSURE: 7017000 138.667 -95.75 95.4791 -3.57394 115.256 -37.1987 80.384 35.4689 -317.111 PRESSAVG: 7017000 4.99325 29.1394 -8.32522 29.1395 5.37824 13.1777 -8.32524 13.1776 -14.6267 GPRESSAVG: 7017000 5.01327 29.0473 -8.52973 29.0126 5.07102 13.7198 -8.18465 12.6735 -14.492 TIMING: 7017000 CPU: 18245.2, 0.00258597/step Wall: 18245.2, 0.00258597/step, 2.14276 hours remaining, 211.800781 MB of memory in use. ENERGY: 7017000 631.1881 1773.0919 1728.4114 99.5862 -212118.1877 18193.5950 0.0000 0.0000 34598.4240 -155093.8911 300.0555 -189692.3151 -154996.3120 299.1565 -50.2722 -21.0628 562217.8716 -1.4184 -1.4692 PRESSURE: 7018000 0.130616 -124.376 -52.8212 -124.376 -14.937 -42.5099 -52.8218 -42.5095 -72.6193 GPRESSURE: 7018000 46.3043 -223.2 -69.3128 25.8009 -13.3895 -51.6365 -71.9484 -23.6505 -13.6651 PRESSAVG: 7018000 37.3418 9.57069 -5.43611 9.57072 -20.307 -4.12788 -5.43609 -4.1279 -19.511 GPRESSAVG: 7018000 36.939 10.0155 -5.0912 9.82091 -19.998 -4.15399 -5.58246 -4.22903 -19.4288 TIMING: 7018000 CPU: 18247.7, 0.0025662/step Wall: 18247.7, 0.0025662/step, 2.12567 hours remaining, 211.800781 MB of memory in use. ENERGY: 7018000 609.7809 1778.5363 1733.5260 116.0651 -211748.5212 18133.4157 0.0000 0.0000 34270.8353 -155106.3619 297.2145 -189377.1972 -155011.1451 299.8079 -29.1419 6.4166 561729.6991 -0.8254 -0.8293 PRESSURE: 7019000 -110.234 74.394 -72.9079 74.3928 105.227 70.0593 -72.909 70.0582 92.8456 GPRESSURE: 7019000 -94.9335 62.9017 -52.6847 54.5284 131.009 97.7858 -26.7769 151.49 137.89 PRESSAVG: 7019000 -12.0733 35.1575 21.7066 35.1574 35.3216 10.4638 21.7065 10.4638 -19.7487 GPRESSAVG: 7019000 -11.7157 35.1468 21.4389 35.0681 35.2095 10.5814 21.6551 10.2798 -19.7266 TIMING: 7019000 CPU: 18250.3, 0.00256171/step Wall: 18250.3, 0.00256171/step, 2.12123 hours remaining, 211.800781 MB of memory in use. ENERGY: 7019000 603.2577 1694.9389 1711.5435 88.5916 -211796.6864 18261.4902 0.0000 0.0000 34533.4546 -154903.4098 299.4920 -189436.8644 -154812.5250 300.1899 29.2796 57.9886 563107.0250 1.1665 1.2557 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 7020000 267 -17.1057 -22.9227 -17.1057 55.6355 25.9263 -22.9239 25.9256 -54.2016 GPRESSURE: 7020000 307.205 46.2431 -31.2873 -16.4082 95.4957 60.1349 -3.59834 44.2816 -42.8186 PRESSAVG: 7020000 -9.32684 2.20333 -42.2797 2.20336 1.59495 -13.6047 -42.2797 -13.6047 19.4918 GPRESSAVG: 7020000 -9.22094 2.05921 -41.8858 2.3539 1.5062 -13.8452 -42.1355 -13.6482 19.4487 TIMING: 7020000 CPU: 18252.9, 0.00260109/step Wall: 18252.9, 0.00260109/step, 2.15312 hours remaining, 211.800781 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: 7020000 584.3303 1761.0228 1672.9264 92.8221 -212497.5664 18532.3212 0.0000 0.0000 34485.8938 -155368.2499 299.0796 -189854.1437 -155278.1343 299.5625 89.4779 119.9607 561878.7393 3.9200 3.9113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7020000 LDB: ============= START OF LOAD BALANCING ============== 18257 LDB: ============== END OF LOAD BALANCING =============== 18257 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18257 LDB: ============= START OF LOAD BALANCING ============== 18257.2 LDB: Largest compute 5841 load 0.024279 is 20.4% of average load 0.119198 LDB: Average compute 0.001338 is 1.1% of average load 0.119198 LDB: TIME 18257.2 LOAD: AVG 0.119198 MAX 0.166909 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.672 MB LDB: TIME 18257.2 LOAD: AVG 0.119198 MAX 0.166909 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.875 MB LDB: TIME 18257.2 LOAD: AVG 0.119198 MAX 0.166909 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18257.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18257.2 PRESSURE: 7021000 -78.4381 90.9308 -54.8806 90.9307 -132.77 -42.3159 -54.881 -42.3159 -169.205 GPRESSURE: 7021000 -70.1224 81.2813 -102.387 11.9639 -32.4531 -25.2226 -60.2471 44.1667 -169.215 PRESSAVG: 7021000 -0.143102 25.8258 8.64468 25.8257 -9.99601 17.7619 8.64469 17.7619 1.80803 GPRESSAVG: 7021000 -0.339866 25.6665 9.04654 25.7584 -9.72901 17.6353 8.29866 18.035 1.66416 TIMING: 7021000 CPU: 18255.5, 0.00258859/step Wall: 18255.5, 0.00258859/step, 2.14206 hours remaining, 210.273438 MB of memory in use. ENERGY: 7021000 635.9171 1791.1231 1736.5748 106.0912 -211978.6628 18043.9720 0.0000 0.0000 34416.0721 -155248.9127 298.4740 -189664.9848 -155157.4003 299.5059 -126.8044 -90.5968 561735.7900 -2.7770 -2.8016 PRESSURE: 7022000 70.8039 112.555 -31.8381 112.556 146.927 -47.6965 -31.8377 -47.6964 -10.7315 GPRESSURE: 7022000 78.4433 122.292 -49.3557 109.314 182.044 23.1495 5.26481 -85.5663 59.9076 PRESSAVG: 7022000 -7.32001 28.3745 -30.9372 28.3745 19.9786 -6.54134 -30.9373 -6.54126 -21.6414 GPRESSAVG: 7022000 -7.25783 28.6748 -31.3417 28.4754 19.9087 -6.55072 -30.8421 -6.89797 -21.7047 TIMING: 7022000 CPU: 18258.1, 0.00256714/step Wall: 18258.1, 0.00256714/step, 2.1236 hours remaining, 210.476562 MB of memory in use. ENERGY: 7022000 553.4181 1876.6198 1704.5690 99.7969 -212648.8245 18413.4397 0.0000 0.0000 34690.2713 -155310.7097 300.8520 -190000.9809 -155227.9199 299.9567 68.9999 106.7982 561135.7917 -2.9943 -3.0180 PRESSURE: 7023000 -281.847 -222.084 70.0911 -222.085 -108.84 -204.591 70.0915 -204.593 -213.008 GPRESSURE: 7023000 -239.185 -188.933 73.6765 -187.378 -66.697 -196.19 31.7555 -201.487 -199.032 PRESSAVG: 7023000 42.7736 -24.3691 18.6829 -24.3691 -36.4153 -35.7941 18.6829 -35.7941 -14.9133 GPRESSAVG: 7023000 42.6251 -24.5597 18.5503 -24.2823 -36.4764 -35.617 19.2645 -35.7492 -14.8638 TIMING: 7023000 CPU: 18260.6, 0.0025642/step Wall: 18260.6, 0.0025642/step, 2.12045 hours remaining, 210.476562 MB of memory in use. ENERGY: 7023000 571.1815 1798.8342 1739.6529 93.3353 -211984.7464 17985.9458 0.0000 0.0000 34520.0164 -155275.7803 299.3755 -189795.7967 -155184.5652 299.4831 -201.2316 -168.3047 563718.9129 -2.8517 -2.9050 PRESSURE: 7024000 -54.1293 51.9544 -110.864 51.9537 180.329 113.958 -110.864 113.958 -19.6497 GPRESSURE: 7024000 -57.9984 41.4772 -111.436 -12.4184 192.945 157.203 -116.876 7.4663 67.6194 PRESSAVG: 7024000 -5.90057 13.2988 24.575 13.2988 46.019 12.296 24.575 12.2961 -24.3533 GPRESSAVG: 7024000 -5.81925 13.2423 24.6729 13.3467 45.8528 12.3227 24.0676 12.0561 -24.4019 TIMING: 7024000 CPU: 18263.2, 0.00256034/step Wall: 18263.2, 0.00256034/step, 2.11655 hours remaining, 210.476562 MB of memory in use. ENERGY: 7024000 593.2082 1740.1802 1719.7755 105.9190 -212374.3702 18328.4825 0.0000 0.0000 34600.0730 -155286.7318 300.0698 -189886.8048 -155196.6717 298.9470 35.5167 67.5219 561937.7005 5.2550 5.2106 LDB: ============= START OF LOAD BALANCING ============== 18267.2 LDB: ============== END OF LOAD BALANCING =============== 18267.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18267.2 LDB: ============= START OF LOAD BALANCING ============== 18267.5 LDB: Largest compute 5843 load 0.022883 is 19.2% of average load 0.119129 LDB: Average compute 0.001336 is 1.1% of average load 0.119129 LDB: TIME 18267.5 LOAD: AVG 0.119129 MAX 0.16656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 18267.5 LOAD: AVG 0.119129 MAX 0.16656 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 18267.5 LOAD: AVG 0.119129 MAX 0.16656 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18267.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18267.5 WRITING COORDINATES TO DCD FILE MD.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: 7025000 -43.6803 99.9513 80.7509 99.9511 -74.6297 20.8305 80.7502 20.8292 -51.1276 GPRESSURE: 7025000 15.0007 54.4921 28.1419 162.631 -79.9595 -53.2643 79.3966 54.4938 -5.58585 PRESSAVG: 7025000 6.97749 -2.00268 -12.0852 -2.00273 -42.4106 8.80445 -12.0852 8.80443 23.7935 GPRESSAVG: 7025000 7.06433 -2.03217 -11.8276 -2.07045 -42.523 8.46309 -12.3889 9.12503 23.5881 TIMING: 7025000 CPU: 18265.8, 0.00259215/step Wall: 18265.8, 0.00259215/step, 2.14213 hours remaining, 212.906250 MB of memory in use. ENERGY: 7025000 582.1411 1800.9089 1715.3864 110.5768 -211836.8051 18040.3171 0.0000 0.0000 34573.7758 -155013.6990 299.8417 -189587.4747 -154919.4823 299.6912 -56.4792 -23.5149 561727.4561 -3.8799 -3.9569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7025000 PRESSURE: 7026000 29.1777 68.7336 -12.6943 68.7333 -168.099 104.091 -12.6942 104.091 -197.349 GPRESSURE: 7026000 30.9021 45.9142 -55.7458 142.269 -91.4812 116.272 28.9287 150.997 -171.471 PRESSAVG: 7026000 26.5604 24.7861 11.921 24.7861 -19.5833 -10.3691 11.921 -10.3691 -4.27012 GPRESSAVG: 7026000 26.7131 25.1243 11.8616 24.778 -19.5566 -9.90561 12.2973 -10.5072 -4.43212 TIMING: 7026000 CPU: 18268.4, 0.00256821/step Wall: 18268.4, 0.00256821/step, 2.12163 hours remaining, 212.906250 MB of memory in use. ENERGY: 7026000 605.4116 1756.8766 1714.2731 102.2936 -212209.2706 18190.3077 0.0000 0.0000 34754.2532 -155085.8547 301.4069 -189840.1080 -154989.5815 299.9699 -112.0900 -77.3499 562847.6766 0.9023 0.9081 PRESSURE: 7027000 86.1812 206.121 -65.7029 206.121 168.572 39.8696 -65.7029 39.8701 -59.545 GPRESSURE: 7027000 92.9644 226.798 -16.8595 186.967 215.127 -22.9782 -21.8519 48.7141 -9.0873 PRESSAVG: 7027000 -2.2253 -4.47509 4.70507 -4.47508 -6.11454 5.63374 4.70511 5.63375 13.7652 GPRESSAVG: 7027000 -2.26428 -4.63227 4.40515 -4.70504 -5.98019 5.02496 4.55997 5.90453 13.9808 TIMING: 7027000 CPU: 18270.9, 0.00257059/step Wall: 18270.9, 0.00257059/step, 2.12288 hours remaining, 212.906250 MB of memory in use. ENERGY: 7027000 612.6793 1746.5651 1730.3570 104.7381 -212355.0624 18296.0203 0.0000 0.0000 34555.8771 -155308.8254 299.6865 -189864.7025 -155224.3080 299.1280 65.0694 99.6679 562592.4485 1.8084 1.9121 PRESSURE: 7028000 145.252 134.923 136.735 134.923 -60.8397 63.2028 136.735 63.2018 -88.8412 GPRESSURE: 7028000 219.241 120.237 214.171 123.373 -10.7186 -3.66247 42.1244 25.3209 -101.155 PRESSAVG: 7028000 -5.5239 13.426 18.393 13.426 -24.87 8.68025 18.393 8.68025 48.8828 GPRESSAVG: 7028000 -5.61307 13.777 18.5288 13.3161 -24.8496 8.66103 18.6349 8.86267 48.8562 TIMING: 7028000 CPU: 18273.5, 0.00256211/step Wall: 18273.5, 0.00256211/step, 2.11516 hours remaining, 212.906250 MB of memory in use. ENERGY: 7028000 607.8162 1837.7698 1739.5197 98.8200 -212541.3451 18341.1213 0.0000 0.0000 34200.1255 -155716.1726 296.6012 -189916.2981 -155623.9388 299.0401 -1.4762 35.7891 562211.4893 6.1630 6.1312 LDB: ============= START OF LOAD BALANCING ============== 18277.5 LDB: ============== END OF LOAD BALANCING =============== 18277.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18277.5 LDB: ============= START OF LOAD BALANCING ============== 18277.8 LDB: Largest compute 5841 load 0.024890 is 20.9% of average load 0.119143 LDB: Average compute 0.001336 is 1.1% of average load 0.119143 LDB: TIME 18277.8 LOAD: AVG 0.119143 MAX 0.165391 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 18277.8 LOAD: AVG 0.119143 MAX 0.165391 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: TIME 18277.8 LOAD: AVG 0.119143 MAX 0.165391 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18277.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18277.8 PRESSURE: 7029000 40.8082 18.1848 -84.7017 18.1847 50.3477 -41.4052 -84.7004 -41.4043 2.27355 GPRESSURE: 7029000 75.7396 20.762 -47.1862 13.5665 99.0584 -43.2324 -51.0648 -38.8835 9.27203 PRESSAVG: 7029000 3.71569 41.885 2.53475 41.885 8.21731 17.8837 2.53479 17.8836 -23.1671 GPRESSAVG: 7029000 3.69025 41.4443 2.3611 41.4832 8.22576 18.0449 2.52402 17.5367 -22.853 TIMING: 7029000 CPU: 18276.1, 0.00257414/step Wall: 18276.1, 0.00257414/step, 2.12438 hours remaining, 210.785156 MB of memory in use. ENERGY: 7029000 617.3252 1763.8596 1772.2816 112.8416 -212650.2692 18343.9307 0.0000 0.0000 34386.8267 -155653.2040 298.2204 -190040.0306 -155566.0580 298.0865 31.1431 61.3567 559619.6298 -3.7447 -3.6456 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7030000 WRITING COORDINATES TO RESTART FILE AT STEP 7030000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7030000 81.454 73.1827 -18.1341 73.1826 31.2676 73.7555 -18.1336 73.7542 255.988 GPRESSURE: 7030000 60.4712 16.779 16.0812 135.701 179.662 -4.68659 30.6498 80.033 230.196 PRESSAVG: 7030000 0.483952 19.3174 -4.60081 19.3174 -5.25434 -8.68949 -4.60083 -8.68949 -4.133 GPRESSAVG: 7030000 0.603932 19.2772 -4.76055 19.6367 -5.13789 -8.85749 -4.98541 -8.8745 -4.55475 TIMING: 7030000 CPU: 18278.7, 0.00261008/step Wall: 18278.7, 0.00261008/step, 2.15331 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: 7030000 584.5979 1793.6981 1715.7811 93.8348 -212337.5108 18221.6813 0.0000 0.0000 34400.6783 -155527.2392 298.3405 -189927.9176 -155439.6360 298.6489 122.9033 156.7763 560940.9876 -2.9678 -3.0296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7030000 WRITING VELOCITIES TO RESTART FILE AT STEP 7030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7031000 -122.97 23.1963 -93.7423 23.1973 -379.583 79.0004 -93.7415 78.9995 -129.424 GPRESSURE: 7031000 -117.428 -32.3679 -83.2055 60.7344 -362.409 95.7501 -109.801 11.7239 -51.6534 PRESSAVG: 7031000 -47.8815 -2.02152 -24.8935 -2.02155 4.16288 2.21463 -24.8935 2.21472 43.3567 GPRESSAVG: 7031000 -48.0699 -1.91017 -24.4701 -1.48224 4.19198 2.08089 -24.6537 2.60458 43.4832 TIMING: 7031000 CPU: 18281.2, 0.00256729/step Wall: 18281.2, 0.00256729/step, 2.1173 hours remaining, 210.785156 MB of memory in use. ENERGY: 7031000 623.6887 1813.8097 1732.9691 94.0354 -212001.4223 17895.7919 0.0000 0.0000 34507.2860 -155333.8415 299.2651 -189841.1274 -155240.8106 299.2085 -210.6590 -177.1635 561842.6244 -0.1206 -0.1316 PRESSURE: 7032000 -14.0051 173.72 2.67254 173.721 27.8776 -50.0603 2.67244 -50.06 -31.0199 GPRESSURE: 7032000 13.105 116.949 -1.18996 163.726 68.5857 -74.0992 30.0128 -59.2851 1.64758 PRESSAVG: 7032000 -10.8136 31.0902 9.20669 31.0902 13.4812 -11.259 9.2067 -11.259 23.0789 GPRESSAVG: 7032000 -10.7196 31.4685 8.80451 30.8421 13.5921 -11.1231 9.46914 -11.5347 23.1209 TIMING: 7032000 CPU: 18283.8, 0.00255847/step Wall: 18283.8, 0.00255847/step, 2.10932 hours remaining, 210.785156 MB of memory in use. ENERGY: 7032000 595.3352 1780.2280 1722.4674 95.9588 -212299.5028 18278.3041 0.0000 0.0000 34583.5135 -155243.6958 299.9262 -189827.2093 -155154.9546 299.2074 -5.7158 27.7794 561688.9409 8.5822 8.6645 LDB: ============= START OF LOAD BALANCING ============== 18287.8 LDB: ============== END OF LOAD BALANCING =============== 18287.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18287.8 LDB: ============= START OF LOAD BALANCING ============== 18288.1 LDB: Largest compute 5841 load 0.023801 is 20.0% of average load 0.119230 LDB: Average compute 0.001340 is 1.1% of average load 0.119230 LDB: TIME 18288.1 LOAD: AVG 0.11923 MAX 0.164635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 18288.1 LOAD: AVG 0.11923 MAX 0.164635 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 18288.1 LOAD: AVG 0.11923 MAX 0.164635 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18288.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18288.1 PRESSURE: 7033000 -144.411 -124.865 -123.598 -124.865 -162.979 -48.0415 -123.598 -48.0414 -26.1329 GPRESSURE: 7033000 -93.4429 -138.036 -98.509 -76.2976 -116.219 -45.6749 -147.925 -74.489 -12.9511 PRESSAVG: 7033000 -11.782 20.0378 25.3693 20.0378 -10.7178 7.88592 25.3693 7.88595 28.2266 GPRESSAVG: 7033000 -11.7259 19.6306 25.0334 20.346 -10.8431 7.78193 25.446 8.2311 28.2036 TIMING: 7033000 CPU: 18286.4, 0.00257715/step Wall: 18286.4, 0.00257715/step, 2.124 hours remaining, 210.382812 MB of memory in use. ENERGY: 7033000 622.5028 1755.8950 1734.0631 96.0750 -212467.4172 18225.4699 0.0000 0.0000 34675.4069 -155358.0045 300.7231 -190033.4114 -155265.0280 299.5881 -111.1745 -74.2044 561318.8264 1.9089 1.8782 PRESSURE: 7034000 -97.0087 40.3947 -110.242 40.3957 -278.935 6.9445 -110.242 6.94367 -189.214 GPRESSURE: 7034000 -55.2518 132.991 -143.597 17.6926 -275.063 -7.76725 -33.4302 -10.6311 -126.08 PRESSAVG: 7034000 16.2207 -9.03192 -27.3247 -9.03187 4.73181 7.11266 -27.3246 7.11267 -3.68856 GPRESSAVG: 7034000 16.3253 -8.5584 -26.8534 -9.18827 4.53532 7.50754 -27.363 6.86745 -3.65001 TIMING: 7034000 CPU: 18288.9, 0.00257289/step Wall: 18288.9, 0.00257289/step, 2.11977 hours remaining, 210.582031 MB of memory in use. ENERGY: 7034000 578.4378 1806.4359 1728.4261 107.5842 -212187.5610 17921.9883 0.0000 0.0000 34234.4700 -155810.2186 296.8991 -190044.6886 -155725.6585 298.7641 -188.3859 -152.1316 560548.5076 5.7546 5.7369 PRESSURE: 7035000 31.7552 153.298 -32.0537 153.298 -236.953 62.8674 -32.0557 62.8673 141.758 GPRESSURE: 7035000 71.5597 194.759 9.58794 151.62 -221.145 23.0812 -54.0789 -53.1732 193.625 PRESSAVG: 7035000 5.83589 7.78136 0.0250817 7.78141 -53.2556 -10.3397 0.0251296 -10.3397 39.7767 GPRESSAVG: 7035000 5.40168 7.70658 0.111799 7.73557 -52.8711 -10.0468 -0.231918 -10.433 39.6858 TIMING: 7035000 CPU: 18291.5, 0.0025634/step Wall: 18291.5, 0.0025634/step, 2.11125 hours remaining, 210.582031 MB of memory in use. ENERGY: 7035000 590.0258 1835.0657 1746.2218 94.8323 -213068.4089 18488.1489 0.0000 0.0000 34618.0654 -155696.0489 300.2258 -190314.1144 -155599.9945 298.0063 -21.1465 14.6800 562030.8660 -2.5476 -2.5945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7035000 WRITING COORDINATES TO DCD FILE MD.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 187.154 -20.7003 167.48 -20.6993 28.4685 -23.2472 167.479 -23.2486 -21.8744 GPRESSURE: 7036000 205.22 -80.0546 104.658 48.6374 89.5256 -86.6839 182.923 -74.506 2.3899 PRESSAVG: 7036000 10.495 11.9607 -26.2581 11.9607 -0.618056 5.82161 -26.2582 5.82158 -5.93124 GPRESSAVG: 7036000 10.6349 11.9674 -26.8906 12.2257 -0.831177 5.38134 -26.1667 6.09908 -6.04964 TIMING: 7036000 CPU: 18294.1, 0.00261819/step Wall: 18294.1, 0.00261819/step, 2.15564 hours remaining, 210.582031 MB of memory in use. ENERGY: 7036000 636.8185 1775.6900 1723.1109 113.2804 -212878.9394 18560.7992 0.0000 0.0000 34419.4293 -155649.8111 298.5031 -190069.2404 -155555.6623 298.3327 64.5828 99.0450 560646.6658 1.3152 1.2514 LDB: ============= START OF LOAD BALANCING ============== 18298.2 LDB: ============== END OF LOAD BALANCING =============== 18298.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18298.2 LDB: ============= START OF LOAD BALANCING ============== 18298.4 LDB: Largest compute 5843 load 0.024006 is 20.1% of average load 0.119238 LDB: Average compute 0.001338 is 1.1% of average load 0.119238 LDB: TIME 18298.4 LOAD: AVG 0.119238 MAX 0.167302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.387 MB LDB: TIME 18298.4 LOAD: AVG 0.119238 MAX 0.167302 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.535 MB LDB: TIME 18298.4 LOAD: AVG 0.119238 MAX 0.167302 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18298.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18298.4 PRESSURE: 7037000 146.855 -70.4664 -27.5525 -70.4665 216.538 102.578 -27.5525 102.578 151.589 GPRESSURE: 7037000 165.163 4.48104 -111.662 -54.1694 231.637 71.6703 10.5637 70.6457 205.977 PRESSAVG: 7037000 -17.2412 8.54125 2.39491 8.54129 -12.8458 30.8546 2.39492 30.8546 46.8438 GPRESSAVG: 7037000 -17.3722 8.5796 2.4032 8.63882 -12.5088 30.8213 2.61999 30.7934 46.7153 TIMING: 7037000 CPU: 18296.7, 0.00258582/step Wall: 18296.7, 0.00258582/step, 2.12827 hours remaining, 211.296875 MB of memory in use. ENERGY: 7037000 594.1192 1722.5941 1743.1551 95.9160 -212770.0019 18567.1694 0.0000 0.0000 34475.5039 -155571.5442 298.9894 -190047.0481 -155485.6186 298.5873 171.6606 200.9256 560043.5946 5.5856 5.6114 PRESSURE: 7038000 201.825 43.9217 -162.078 43.9224 136.577 91.3912 -162.078 91.3921 205.305 GPRESSURE: 7038000 198.337 45.3849 -113.138 42.1379 194.957 192.316 -218.823 8.46027 256.791 PRESSAVG: 7038000 -18.6499 4.17316 -6.97616 4.17319 0.771528 -17.5073 -6.97617 -17.5073 5.92916 GPRESSAVG: 7038000 -18.3295 4.35214 -6.55343 4.01801 0.616517 -17.1761 -6.85883 -17.5076 6.02081 TIMING: 7038000 CPU: 18299.3, 0.0025677/step Wall: 18299.3, 0.0025677/step, 2.11265 hours remaining, 211.296875 MB of memory in use. ENERGY: 7038000 633.2593 1788.9160 1729.2791 94.9903 -213129.4765 18827.4953 0.0000 0.0000 34464.2488 -155591.2876 298.8918 -190055.5364 -155492.0963 298.4047 181.2358 216.6951 561605.1469 -3.9831 -3.8974 PRESSURE: 7039000 -23.6685 100.02 17.4047 100.019 228.626 -55.5471 17.4051 -55.5475 128.575 GPRESSURE: 7039000 81.8917 125.425 10.7076 56.8119 212.245 -145.542 52.342 -72.1465 139.078 PRESSAVG: 7039000 6.11977 2.67594 16.7237 2.67592 -3.80851 1.72744 16.7237 1.72744 1.63327 GPRESSAVG: 7039000 6.22124 2.70294 16.3206 2.39618 -3.91516 1.62467 16.6716 1.29141 1.58881 TIMING: 7039000 CPU: 18301.8, 0.00255695/step Wall: 18301.8, 0.00255695/step, 2.10309 hours remaining, 211.296875 MB of memory in use. ENERGY: 7039000 623.6248 1818.7256 1728.5619 108.5766 -212199.4685 18309.9930 0.0000 0.0000 34653.2895 -154956.6971 300.5313 -189609.9867 -154868.1329 299.6464 111.1775 144.4048 561729.8347 1.3148 1.2983 WRITING VELOCITIES TO RESTART FILE AT STEP 7040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7040000 12.6871 151.341 80.3957 151.341 -90.3315 32.1202 80.3964 32.1201 97.0964 GPRESSURE: 7040000 47.7532 152.951 41.2469 114.036 -55.2573 14.0636 81.1183 34.2365 126.203 PRESSAVG: 7040000 -7.49303 -3.61948 36.0698 -3.61944 -24.2849 -7.62376 36.0699 -7.62377 35.0475 GPRESSAVG: 7040000 -7.75875 -3.38669 36.332 -3.77427 -24.0398 -8.10045 36.0561 -7.16645 34.9969 TIMING: 7040000 CPU: 18304.4, 0.00256874/step Wall: 18304.4, 0.00256874/step, 2.11207 hours remaining, 211.296875 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: 7040000 590.5928 1822.8336 1716.6874 111.1437 -212437.0078 18219.3981 0.0000 0.0000 34501.4799 -155474.8722 299.2147 -189976.3522 -155385.9917 299.2315 6.4840 39.5663 561581.0383 1.0898 1.0661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7040000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7040000 WRITING COORDINATES TO RESTART FILE AT STEP 7040000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 18308.5 LDB: ============== END OF LOAD BALANCING =============== 18308.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18308.5 LDB: ============= START OF LOAD BALANCING ============== 18308.7 LDB: Largest compute 5843 load 0.024291 is 20.4% of average load 0.119133 LDB: Average compute 0.001332 is 1.1% of average load 0.119133 LDB: TIME 18308.7 LOAD: AVG 0.119133 MAX 0.165737 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.328 MB LDB: TIME 18308.7 LOAD: AVG 0.119133 MAX 0.165737 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.402 MB LDB: TIME 18308.7 LOAD: AVG 0.119133 MAX 0.165737 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.402 MB LDB: ============== END OF LOAD BALANCING =============== 18308.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18308.7 PRESSURE: 7041000 136.673 61.3109 138.93 61.3121 110.81 87.1754 138.93 87.1753 -175.591 GPRESSURE: 7041000 168.202 131.494 98.3516 22.8491 115.472 96.5712 153.806 85.5504 -104.9 PRESSAVG: 7041000 12.1396 9.12035 38.675 9.12038 -17.3862 -1.77779 38.675 -1.77786 -10.133 GPRESSAVG: 7041000 12.0719 9.06584 38.6498 9.19504 -17.1357 -1.78245 38.7622 -2.02306 -10.1048 TIMING: 7041000 CPU: 18307, 0.00259592/step Wall: 18307, 0.00259592/step, 2.13371 hours remaining, 211.554688 MB of memory in use. ENERGY: 7041000 591.0780 1791.0548 1744.5490 101.3444 -212044.5273 18219.1551 0.0000 0.0000 34570.5009 -155026.8451 299.8133 -189597.3460 -154929.5197 299.8572 23.9643 59.5917 563255.7691 -5.1265 -5.0562 PRESSURE: 7042000 252.328 -7.33198 -128.509 -7.33189 213.446 137.415 -128.509 137.414 286.354 GPRESSURE: 7042000 270.669 -40.6881 -139.34 -50.3209 243.98 74.4695 -181.124 137.692 346.241 PRESSAVG: 7042000 4.64051 -8.22422 9.85697 -8.2242 32.4598 -4.26329 9.85696 -4.26327 -43.8145 GPRESSAVG: 7042000 4.67273 -8.7654 9.43001 -7.98315 32.3617 -4.15722 9.99342 -3.7821 -43.7541 TIMING: 7042000 CPU: 18309.6, 0.00256642/step Wall: 18309.6, 0.00256642/step, 2.10874 hours remaining, 211.554688 MB of memory in use. ENERGY: 7042000 592.3414 1764.5799 1706.8634 100.2642 -212666.6254 18726.1386 0.0000 0.0000 34606.9613 -155169.4766 300.1295 -189776.4379 -155073.7426 299.8065 250.7094 286.9632 561819.1400 -2.2381 -2.2399 PRESSURE: 7043000 -55.0404 -41.8598 -106.208 -41.8597 -86.1174 -35.5499 -106.209 -35.5496 65.2075 GPRESSURE: 7043000 -9.46932 -33.8779 -60.488 5.5271 -89.8065 -1.44852 -178.235 -14.1352 118.5 PRESSAVG: 7043000 9.93157 3.14144 25.6227 3.14146 -14.7321 -3.07325 25.6227 -3.07321 15.3229 GPRESSAVG: 7043000 9.91994 3.30007 26.1018 3.40102 -14.855 -2.90554 25.271 -3.39926 15.2258 TIMING: 7043000 CPU: 18312.1, 0.00256256/step Wall: 18312.1, 0.00256256/step, 2.10486 hours remaining, 211.554688 MB of memory in use. ENERGY: 7043000 586.0393 1793.7388 1705.2202 101.5889 -212277.5591 18115.8091 0.0000 0.0000 34813.3544 -155161.8085 301.9195 -189975.1629 -155070.6916 299.6384 -25.3168 6.4081 561646.4732 3.5075 3.4302 PRESSURE: 7044000 -13.4943 -64.6146 -27.2146 -64.6162 124.192 36.5108 -27.2137 36.5094 -13.6505 GPRESSURE: 7044000 -8.47176 -35.2689 79.4094 -137.79 201.325 99.8307 -73.9494 -73.3135 6.22151 PRESSAVG: 7044000 -2.61031 27.8991 -3.45167 27.8992 -9.42548 -3.24901 -3.45166 -3.24897 9.3559 GPRESSAVG: 7044000 -2.6594 28.3213 -3.4191 27.7111 -9.3398 -2.958 -3.12276 -2.8856 9.06306 TIMING: 7044000 CPU: 18314.7, 0.00256396/step Wall: 18314.7, 0.00256396/step, 2.1053 hours remaining, 211.554688 MB of memory in use. ENERGY: 7044000 612.0792 1769.0426 1723.8581 89.1831 -212979.8072 18622.3440 0.0000 0.0000 34677.3500 -155485.9502 300.7400 -190163.3002 -155379.7862 299.5192 32.3492 66.3583 560767.4027 -0.8933 -0.9787 LDB: ============= START OF LOAD BALANCING ============== 18318.7 LDB: ============== END OF LOAD BALANCING =============== 18318.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18318.7 LDB: ============= START OF LOAD BALANCING ============== 18319 LDB: Largest compute 5841 load 0.024850 is 20.9% of average load 0.119133 LDB: Average compute 0.001323 is 1.1% of average load 0.119133 LDB: TIME 18319 LOAD: AVG 0.119133 MAX 0.16639 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.359 MB LDB: TIME 18319 LOAD: AVG 0.119133 MAX 0.16639 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: TIME 18319 LOAD: AVG 0.119133 MAX 0.16639 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: ============== END OF LOAD BALANCING =============== 18319 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18319 PRESSURE: 7045000 -139.606 77.0664 -52.816 77.0662 -110.369 34.6048 -52.8165 34.606 -133.173 GPRESSURE: 7045000 -60.9067 44.4883 20.5046 22.5385 -125.127 -46 -146.979 122.328 -98.5118 PRESSAVG: 7045000 -13.1476 28.1818 2.14578 28.1818 21.3304 -0.450303 2.14579 -0.450349 1.34432 GPRESSAVG: 7045000 -13.1344 28.0063 2.10055 27.8677 21.2914 -0.843923 1.8182 -0.700271 1.24191 TIMING: 7045000 CPU: 18317.3, 0.00258461/step Wall: 18317.3, 0.00258461/step, 2.12153 hours remaining, 212.578125 MB of memory in use. ENERGY: 7045000 590.8896 1792.2080 1728.3887 112.4491 -212633.3238 18304.8893 0.0000 0.0000 34537.0622 -155567.4370 299.5233 -190104.4992 -155475.9123 298.8027 -127.7164 -94.8484 562938.0627 3.1757 3.1330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7045000 WRITING COORDINATES TO DCD FILE MD.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 -178.854 13.3893 51.718 13.3888 157.179 228.927 51.7165 228.928 -93.2381 GPRESSURE: 7046000 -155.855 1.76228 131.686 71.8827 189.017 218.077 13.2084 242.786 -45.0517 PRESSAVG: 7046000 -1.63142 15.2988 1.80149 15.2988 32.7326 18.1479 1.8015 18.1479 -37.3707 GPRESSAVG: 7046000 -1.41761 15.4226 1.57328 15.4657 32.5751 18.8431 2.09903 18.0525 -37.1242 TIMING: 7046000 CPU: 18319.9, 0.00264279/step Wall: 18319.9, 0.00264279/step, 2.16856 hours remaining, 212.648438 MB of memory in use. ENERGY: 7046000 601.1961 1811.1848 1730.9911 106.4507 -212544.8509 18372.5582 0.0000 0.0000 34751.7354 -155170.7347 301.3851 -189922.4701 -155086.9326 299.0350 -38.3043 -3.9636 561314.3430 -2.0898 -1.9889 PRESSURE: 7047000 -330.834 -78.4994 106.714 -78.4994 -399.564 -40.7951 106.714 -40.7941 101.796 GPRESSURE: 7047000 -321.069 -30.1487 85.3136 -78.195 -354.694 -12.9637 130.365 -20.6934 141.049 PRESSAVG: 7047000 32.865 6.0696 20.8336 6.0696 -18.1592 -16.5612 20.8336 -16.5612 0.524513 GPRESSAVG: 7047000 32.5072 5.92036 20.8765 5.87481 -17.781 -16.7384 21.4007 -16.4084 0.416735 TIMING: 7047000 CPU: 18322.5, 0.00257106/step Wall: 18322.5, 0.00257106/step, 2.10898 hours remaining, 212.648438 MB of memory in use. ENERGY: 7047000 623.1571 1798.6153 1733.8383 96.9164 -212141.9503 17930.2683 0.0000 0.0000 34559.7813 -155399.3738 299.7203 -189959.1551 -155307.7851 299.6397 -209.5340 -178.2381 562120.1060 5.0768 5.0476 PRESSURE: 7048000 286.705 34.0718 -101.733 34.0711 59.2932 -0.221441 -101.733 -0.220723 -34.7742 GPRESSURE: 7048000 292.227 -26.2212 -169.729 43.2088 99.3767 -5.03845 -111.864 69.8126 25.6252 PRESSAVG: 7048000 24.6976 24.0615 21.2089 24.0615 -20.0581 -4.48207 21.209 -4.48211 8.78722 GPRESSAVG: 7048000 24.7236 24.2309 21.3568 24.1677 -20.0968 -4.59838 20.9152 -4.38066 8.89705 TIMING: 7048000 CPU: 18325.1, 0.00256353/step Wall: 18325.1, 0.00256353/step, 2.10209 hours remaining, 212.648438 MB of memory in use. ENERGY: 7048000 636.0759 1814.7527 1718.2119 99.1991 -212722.2882 18549.0079 0.0000 0.0000 34479.6790 -155425.3617 299.0257 -189905.0407 -155341.1899 298.8853 103.7414 139.0762 560642.2257 4.4756 4.5079 LDB: ============= START OF LOAD BALANCING ============== 18329.1 LDB: ============== END OF LOAD BALANCING =============== 18329.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18329.1 LDB: ============= START OF LOAD BALANCING ============== 18329.4 LDB: Largest compute 5841 load 0.024818 is 20.8% of average load 0.119190 LDB: Average compute 0.001336 is 1.1% of average load 0.119190 LDB: TIME 18329.4 LOAD: AVG 0.11919 MAX 0.163956 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 18329.4 LOAD: AVG 0.11919 MAX 0.163956 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 18329.4 LOAD: AVG 0.11919 MAX 0.163956 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: ============== END OF LOAD BALANCING =============== 18329.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18329.4 PRESSURE: 7049000 101.268 56.3451 158.293 56.3467 167.661 20.1658 158.293 20.1652 -108.586 GPRESSURE: 7049000 175.73 43.7119 105.713 76.0655 161.217 120.79 158.511 -43.3913 -69.6231 PRESSAVG: 7049000 11.506 6.00266 -11.647 6.00267 -1.37558 9.08967 -11.647 9.08966 -4.28736 GPRESSAVG: 7049000 11.8829 5.52405 -11.6641 6.08812 -1.40014 9.01636 -11.8531 9.07064 -4.66174 TIMING: 7049000 CPU: 18327.6, 0.00257954/step Wall: 18327.6, 0.00257954/step, 2.1145 hours remaining, 211.617188 MB of memory in use. ENERGY: 7049000 587.9911 1797.9609 1729.7978 97.1492 -212784.4163 18492.2396 0.0000 0.0000 34413.5422 -155665.7355 298.4521 -190079.2777 -155583.2380 298.7770 53.4473 89.1081 560749.3269 1.9477 1.9403 PRESSURE: 7050000 16.1382 -15.5794 112.571 -15.5798 285.596 -137.128 112.571 -137.128 189.436 GPRESSURE: 7050000 59.215 23.009 74.2961 -39.7413 287.984 -124.365 177.014 -155.171 248.874 PRESSAVG: 7050000 -6.86933 2.71739 -14.8274 2.71737 8.01937 16.9097 -14.8275 16.9097 -16.8501 GPRESSAVG: 7050000 -7.11265 2.71087 -14.7938 2.69947 7.90233 17.6609 -14.5529 16.7247 -16.6281 TIMING: 7050000 CPU: 18330.2, 0.00257406/step Wall: 18330.2, 0.00257406/step, 2.1093 hours remaining, 211.816406 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: 7050000 583.4872 1799.7397 1734.8207 101.5225 -212756.8399 18391.6003 0.0000 0.0000 34429.5402 -155716.1293 298.5908 -190145.6695 -155625.5127 297.9709 163.7234 198.6910 560482.5416 -5.2333 -5.2795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7050000 WRITING COORDINATES TO DCD FILE MD.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 85.6794 16.4815 -171.052 16.4814 42.4693 49.3484 -171.052 49.349 -65.0443 GPRESSURE: 7051000 171.268 -6.91716 -114.82 55.675 49.7474 93.3645 -252.827 10.1569 -57.1287 PRESSAVG: 7051000 6.30895 16.8609 0.570796 16.861 13.452 -7.99657 0.570759 -7.99656 -21.3456 GPRESSAVG: 7051000 6.44597 16.9449 0.442557 16.6497 13.4503 -8.72839 0.270634 -7.34409 -21.5815 TIMING: 7051000 CPU: 18332.8, 0.00259876/step Wall: 18332.8, 0.00259876/step, 2.12882 hours remaining, 211.816406 MB of memory in use. ENERGY: 7051000 615.4732 1746.9884 1722.8680 111.5096 -212363.5541 18316.4118 0.0000 0.0000 34561.8243 -155288.4789 299.7381 -189850.3031 -155195.2603 299.3111 21.0348 54.6289 561040.0770 -0.5282 -0.5618 PRESSURE: 7052000 51.1354 57.3261 -129.639 57.3271 69.7845 64.5601 -129.64 64.5609 204.12 GPRESSURE: 7052000 90.5097 9.64418 -60.4277 32.6518 164.858 43.5006 -100.044 79.4364 171.317 PRESSAVG: 7052000 11.221 10.0208 4.01307 10.0208 25.0419 -19.5802 4.01309 -19.5802 -41.0077 GPRESSAVG: 7052000 11.2358 9.99011 4.29303 10.1493 25.1885 -19.6049 4.21899 -19.8321 -41.2912 TIMING: 7052000 CPU: 18335.4, 0.00256541/step Wall: 18335.4, 0.00256541/step, 2.10078 hours remaining, 211.816406 MB of memory in use. ENERGY: 7052000 578.9145 1783.9019 1711.5372 89.1664 -212472.1816 18338.9738 0.0000 0.0000 34509.2630 -155460.4248 299.2822 -189969.6878 -155367.7279 299.3331 108.3465 142.2282 561274.2004 -1.5816 -1.6223 LDB: ============= START OF LOAD BALANCING ============== 18339.4 LDB: ============== END OF LOAD BALANCING =============== 18339.4 LDB: =============== DONE WITH MIGRATION ================ 18339.4 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18339.7 LDB: Largest compute 5841 load 0.024515 is 20.6% of average load 0.119172 LDB: Average compute 0.001329 is 1.1% of average load 0.119172 LDB: TIME 18339.7 LOAD: AVG 0.119172 MAX 0.165226 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.297 MB LDB: TIME 18339.7 LOAD: AVG 0.119172 MAX 0.165226 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.301 MB LDB: TIME 18339.7 LOAD: AVG 0.119172 MAX 0.165226 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.301 MB LDB: ============== END OF LOAD BALANCING =============== 18339.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18339.7 PRESSURE: 7053000 -173.314 -37.2663 -149.271 -37.2662 203.427 15.5811 -149.271 15.581 -42.8247 GPRESSURE: 7053000 -136.801 -67.5895 -165.457 -35.2833 197.503 48.2174 -173.014 4.46236 16.7803 PRESSAVG: 7053000 -18.0938 14.7172 -5.29701 14.7171 14.1905 -3.91726 -5.29701 -3.91723 8.32124 GPRESSAVG: 7053000 -18.1763 14.977 -5.34134 14.8707 14.1805 -3.86325 -5.34436 -3.82427 8.4908 TIMING: 7053000 CPU: 18338, 0.00259267/step Wall: 18338, 0.00259267/step, 2.12238 hours remaining, 211.808594 MB of memory in use. ENERGY: 7053000 606.7800 1762.8107 1695.8563 91.1769 -212389.1106 18206.8140 0.0000 0.0000 34646.6408 -155379.0319 300.4736 -190025.6727 -155287.4926 299.6870 -4.2375 25.8275 561880.8971 1.4727 1.4983 PRESSURE: 7054000 -43.5066 -140.536 31.26 -140.536 -78.2079 -12.7687 31.2604 -12.767 32.6964 GPRESSURE: 7054000 -56.5241 -155.285 -61.9986 -207.214 -1.25842 -15.4688 111.814 74.3019 80.2961 PRESSAVG: 7054000 24.5229 -7.11862 -0.346174 -7.11861 -10.6746 19.3446 -0.346134 19.3447 -7.55591 GPRESSAVG: 7054000 24.6194 -7.45422 -0.00615467 -6.68909 -10.6429 19.5092 -0.535453 19.4297 -7.61615 TIMING: 7054000 CPU: 18340.5, 0.00257393/step Wall: 18340.5, 0.00257393/step, 2.10633 hours remaining, 212.011719 MB of memory in use. ENERGY: 7054000 606.7396 1775.2770 1720.0955 106.2363 -212294.5298 18210.7840 0.0000 0.0000 34525.1347 -155350.2627 299.4199 -189875.3974 -155255.3780 299.6487 -29.6727 7.5045 560858.1001 2.0975 2.1201 PRESSURE: 7055000 -175.643 -70.2267 -54.4363 -70.2273 -93.2248 -58.7914 -54.4356 -58.7917 -381.481 GPRESSURE: 7055000 -162.867 -137.422 -23.9733 -85.6938 -43.9986 -81.9344 -28.7106 65.6163 -342.965 PRESSAVG: 7055000 13.2577 -29.3732 -1.62928 -29.3732 1.79403 -15.3311 -1.62926 -15.3311 -3.59599 GPRESSAVG: 7055000 13.2324 -29.5048 -1.73913 -29.4449 2.05157 -15.7067 -1.40853 -15.2665 -3.42363 TIMING: 7055000 CPU: 18343.1, 0.00257433/step Wall: 18343.1, 0.00257433/step, 2.10595 hours remaining, 212.011719 MB of memory in use. ENERGY: 7055000 590.5237 1771.9527 1735.2960 109.8316 -212224.6890 17991.6152 0.0000 0.0000 34416.8331 -155608.6368 298.4806 -190025.4698 -155521.8949 298.9650 -216.7828 -183.2768 561994.0053 3.8186 3.9534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7055000 WRITING COORDINATES TO DCD FILE MD.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 -154.549 5.78032 -166.015 5.77883 146.73 20.6421 -166.013 20.6414 48.2916 GPRESSURE: 7056000 -117.313 24.8646 -174.612 -33.9734 210.178 -11.1737 -133.866 102.106 47.5993 PRESSAVG: 7056000 9.34887 -5.21361 -11.391 -5.2136 -11.0424 6.79204 -11.391 6.79204 -1.23653 GPRESSAVG: 7056000 9.36932 -4.67822 -11.2988 -5.72375 -11.2994 7.04304 -11.3774 6.42783 -1.08299 TIMING: 7056000 CPU: 18345.7, 0.00258628/step Wall: 18345.7, 0.00258628/step, 2.115 hours remaining, 212.011719 MB of memory in use. ENERGY: 7056000 595.7988 1823.5260 1723.6977 102.3310 -212779.2090 18543.1405 0.0000 0.0000 34500.5127 -155490.2022 299.2063 -189990.7149 -155392.2575 298.6364 13.4911 46.8213 562661.0524 -0.9767 -1.0044 LDB: ============= START OF LOAD BALANCING ============== 18349.7 LDB: ============== END OF LOAD BALANCING =============== 18349.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18349.7 LDB: ============= START OF LOAD BALANCING ============== 18350 LDB: Largest compute 5843 load 0.024124 is 20.2% of average load 0.119202 LDB: Average compute 0.001326 is 1.1% of average load 0.119202 LDB: TIME 18350 LOAD: AVG 0.119202 MAX 0.167866 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.098 MB LDB: TIME 18350 LOAD: AVG 0.119202 MAX 0.167866 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.168 MB LDB: TIME 18350 LOAD: AVG 0.119202 MAX 0.167866 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.168 MB LDB: ============== END OF LOAD BALANCING =============== 18350 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18350 PRESSURE: 7057000 -237.26 74.6567 -45.0745 74.6563 -332.4 -1.83227 -45.0743 -1.83261 -232.657 GPRESSURE: 7057000 -157.325 71.6902 56.9274 66.2537 -279.627 25.9162 -99.784 -53.0798 -265.32 PRESSAVG: 7057000 -14.5559 -12.4906 -23.797 -12.4906 8.42752 22.5707 -23.797 22.5706 32.7284 GPRESSAVG: 7057000 -14.6164 -13.1685 -24.2186 -11.6905 8.53797 22.2478 -23.8351 22.6129 32.6508 TIMING: 7057000 CPU: 18348.3, 0.00258467/step Wall: 18348.3, 0.00258467/step, 2.11297 hours remaining, 211.609375 MB of memory in use. ENERGY: 7057000 612.6867 1827.4564 1754.7992 106.6168 -212159.9644 17955.0320 0.0000 0.0000 34376.5121 -155526.8612 298.1309 -189903.3733 -155433.6066 298.7255 -267.4390 -234.0907 562740.8962 8.8667 8.8575 PRESSURE: 7058000 -30.0661 -61.488 -100.47 -61.4877 31.2432 39.5476 -100.47 39.5479 163.203 GPRESSURE: 7058000 -9.89225 -123.986 -131.168 4.06659 43.3669 93.6895 -68.6568 14.8687 232.791 PRESSAVG: 7058000 5.03265 -33.6723 2.30673 -33.6723 -37.213 1.51297 2.30677 1.51298 25.323 GPRESSAVG: 7058000 4.93677 -33.4943 2.53732 -34.2972 -37.3089 1.65307 2.41946 1.60566 25.489 TIMING: 7058000 CPU: 18350.9, 0.00257188/step Wall: 18350.9, 0.00257188/step, 2.1018 hours remaining, 211.812500 MB of memory in use. ENERGY: 7058000 613.8792 1775.5962 1754.2939 106.0404 -212853.3462 18441.8987 0.0000 0.0000 34360.1001 -155801.5377 297.9886 -190161.6378 -155701.5666 298.5072 54.7934 88.7554 561652.5668 -2.2858 -2.2944 PRESSURE: 7059000 -67.7531 19.0141 -113.732 19.0145 1.74661 -20.7772 -113.73 -20.7769 -202.024 GPRESSURE: 7059000 0.152509 -43.3709 -180.654 23.3459 -19.2347 -59.6404 14.1927 -44.5561 -141.748 PRESSAVG: 7059000 16.2015 28.719 22.0345 28.719 -32.9763 3.39341 22.0346 3.3934 28.5846 GPRESSAVG: 7059000 16.3747 28.8402 21.8538 28.7203 -33.0065 3.38846 22.039 3.36711 28.2924 TIMING: 7059000 CPU: 18353.4, 0.00257622/step Wall: 18353.4, 0.00257622/step, 2.10463 hours remaining, 211.812500 MB of memory in use. ENERGY: 7059000 588.7081 1739.6465 1740.4636 102.5764 -212489.8810 18235.2099 0.0000 0.0000 34193.1157 -155890.1608 296.5404 -190083.2765 -155795.8881 297.8237 -89.3436 -53.6101 560978.4804 3.9366 3.8869 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 7060000 -133.401 85.7193 38.3344 85.7192 154.089 -56.7654 38.3343 -56.7655 262.1 GPRESSURE: 7060000 -59.4934 66.5514 49.2365 145.876 154.859 -68.9636 -13.0101 -131.856 289.645 PRESSAVG: 7060000 -4.91427 43.1527 -8.88127 43.1528 16.8568 28.4166 -8.8813 28.4166 -25.1212 GPRESSAVG: 7060000 -5.16502 43.0603 -8.68215 43.1538 17.009 28.8778 -9.26748 28.0839 -24.8311 TIMING: 7060000 CPU: 18356.4, 0.00300558/step Wall: 18356.4, 0.00300558/step, 2.45456 hours remaining, 211.812500 MB of memory 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 593.5236 1745.5885 1715.5783 98.0452 -213209.9766 18484.9538 0.0000 0.0000 34274.8460 -156297.4413 297.2492 -190572.2873 -156206.8634 297.1989 94.2627 128.3367 560216.6505 -4.3929 -4.3290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7060000 LDB: ============= START OF LOAD BALANCING ============== 18360.5 LDB: ============== END OF LOAD BALANCING =============== 18360.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18360.5 LDB: ============= START OF LOAD BALANCING ============== 18360.7 LDB: Largest compute 5843 load 0.023986 is 20.1% of average load 0.119239 LDB: Average compute 0.001329 is 1.1% of average load 0.119239 LDB: TIME 18360.7 LOAD: AVG 0.119239 MAX 0.164959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 18360.7 LOAD: AVG 0.119239 MAX 0.164959 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: TIME 18360.7 LOAD: AVG 0.119239 MAX 0.164959 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: ============== END OF LOAD BALANCING =============== 18360.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18360.7 PRESSURE: 7061000 -128.836 -172.383 99.6459 -172.384 -208.617 106.138 99.6454 106.137 -137.104 GPRESSURE: 7061000 -97.8396 -141.44 43.7934 -117.174 -106.959 171.07 109.258 74.5399 -168.198 PRESSAVG: 7061000 29.9794 12.7538 20.1062 12.7538 -17.2755 4.95462 20.1062 4.95465 -10.6722 GPRESSAVG: 7061000 29.9973 12.4788 19.9854 13.025 -17.0392 4.52695 20.1162 5.48137 -10.796 TIMING: 7061000 CPU: 18359, 0.00258476/step Wall: 18359, 0.00258476/step, 2.11017 hours remaining, 211.156250 MB of memory in use. ENERGY: 7061000 600.6819 1776.9047 1747.4007 110.3473 -212794.4585 18364.9938 0.0000 0.0000 34332.9624 -155861.1676 297.7533 -190194.1300 -155772.2382 296.9293 -158.1859 -124.3324 563075.3475 0.6772 0.7207 PRESSURE: 7062000 -229.64 -41.0646 -126.343 -41.0642 1.58316 -35.3182 -126.343 -35.3187 138.381 GPRESSURE: 7062000 -187.82 -79.6626 -192.752 -57.8975 68.2309 -54.1507 -34.496 11.1832 131.707 PRESSAVG: 7062000 -3.59007 -1.98864 11.6891 -1.98866 -20.8809 -5.96873 11.6891 -5.96867 24.1507 GPRESSAVG: 7062000 -3.39234 -1.51542 11.3987 -2.31794 -21.2154 -5.80066 11.9747 -6.13964 24.2847 TIMING: 7062000 CPU: 18361.6, 0.00257454/step Wall: 18361.6, 0.00257454/step, 2.10111 hours remaining, 211.156250 MB of memory in use. ENERGY: 7062000 590.2063 1778.5433 1714.0956 97.9526 -213105.7550 18436.6068 0.0000 0.0000 34518.6222 -155969.7283 299.3634 -190488.3505 -155881.5316 297.9784 -29.8919 4.0395 560914.1419 -0.1067 -0.1077 PRESSURE: 7063000 237.708 88.8802 -13.9335 88.8808 30.7894 -68.9265 -13.9352 -68.925 212.811 GPRESSURE: 7063000 223.954 96.3532 -55.9176 81.3356 90.208 16.259 89.8291 -129.33 253.726 PRESSAVG: 7063000 -12.7887 52.0065 -19.288 52.0065 13.2025 7.33429 -19.288 7.33429 9.7839 GPRESSAVG: 7063000 -12.9387 51.5243 -19.2624 52.129 13.17 7.18174 -19.2592 7.72306 9.78828 TIMING: 7063000 CPU: 18364.2, 0.00256375/step Wall: 18364.2, 0.00256375/step, 2.0916 hours remaining, 211.156250 MB of memory in use. ENERGY: 7063000 648.6885 1790.4417 1759.6346 113.3929 -212644.5017 18532.4694 0.0000 0.0000 34427.3667 -155372.5078 298.5720 -189799.8745 -155282.7328 298.3890 160.4362 189.2961 561232.3444 3.3993 3.3398 PRESSURE: 7064000 18.4286 -119.795 -22.3218 -119.794 74.5238 -51.2387 -22.321 -51.2376 -50.6118 GPRESSURE: 7064000 36.1437 -48.9805 64.1434 -107.939 126.862 -69.9937 -5.83435 50.3157 -22.8436 PRESSAVG: 7064000 -35.9573 37.7589 -12.055 37.759 -11.7258 11.8102 -12.055 11.8102 54.0791 GPRESSAVG: 7064000 -36.1619 38.2298 -12.0927 37.9508 -11.5716 11.5302 -12.0024 11.9367 54.2914 TIMING: 7064000 CPU: 18366.7, 0.00257163/step Wall: 18366.7, 0.00257163/step, 2.09731 hours remaining, 211.156250 MB of memory in use. ENERGY: 7064000 632.3821 1777.4872 1726.7080 103.7916 -212218.3909 18269.0941 0.0000 0.0000 34447.1619 -155261.7659 298.7437 -189708.9278 -155171.1283 299.1389 14.1135 46.7206 562285.4367 2.1320 2.1860 LDB: ============= START OF LOAD BALANCING ============== 18370.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18370.8 LDB: =============== DONE WITH MIGRATION ================ 18370.8 LDB: ============= START OF LOAD BALANCING ============== 18371 LDB: Largest compute 5841 load 0.026554 is 22.3% of average load 0.119168 LDB: Average compute 0.001335 is 1.1% of average load 0.119168 LDB: TIME 18371 LOAD: AVG 0.119168 MAX 0.164182 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.188 MB LDB: TIME 18371 LOAD: AVG 0.119168 MAX 0.164182 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.258 MB LDB: TIME 18371 LOAD: AVG 0.119168 MAX 0.164182 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.258 MB LDB: ============== END OF LOAD BALANCING =============== 18371 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18371 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7065000 WRITING COORDINATES TO RESTART FILE AT STEP 7065000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7065000 -35.7541 1.2939 -48.2659 1.29358 -111.627 19.5109 -48.2666 19.5135 13.4974 GPRESSURE: 7065000 97.112 -64.329 -101.881 14.5113 -91.1054 10.5115 -115.968 -91.7316 -37.1065 PRESSAVG: 7065000 12.0304 2.68504 2.0543 2.68504 -11.194 6.77993 2.05428 6.77995 -2.39566 GPRESSAVG: 7065000 12.2296 2.08635 2.23195 2.45861 -10.9735 6.63075 1.74209 7.22874 -2.55425 TIMING: 7065000 CPU: 18369.4, 0.00262064/step Wall: 18369.4, 0.00262064/step, 2.13655 hours remaining, 211.105469 MB of memory in use. ENERGY: 7065000 564.1705 1808.4510 1738.1548 105.6628 -212151.4257 18085.0838 0.0000 0.0000 34435.8545 -155414.0483 298.6456 -189849.9028 -155321.9005 299.2829 -44.6280 -10.3666 561105.2806 -0.5197 -0.4327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7065000 WRITING VELOCITIES TO RESTART FILE AT STEP 7065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7066000 -154.391 -60.2711 -149.957 -60.27 -69.8344 120.5 -149.957 120.5 80.9424 GPRESSURE: 7066000 -111.222 -16.5376 -191.323 -110.028 -37.8774 112.346 -117.222 101.97 109.345 PRESSAVG: 7066000 16.7786 -16.4209 -3.24169 -16.421 -10.3917 33.9957 -3.24171 33.9957 -0.541308 GPRESSAVG: 7066000 16.8989 -16.452 -3.44308 -16.3048 -10.4018 34.2714 -2.77391 33.4627 -0.716692 TIMING: 7066000 CPU: 18371.9, 0.00258329/step Wall: 18371.9, 0.00258329/step, 2.10538 hours remaining, 211.105469 MB of memory in use. ENERGY: 7066000 567.5389 1839.7022 1740.3854 105.6730 -212810.3619 18298.9513 0.0000 0.0000 34412.0790 -155846.0322 298.4394 -190258.1112 -155754.2467 298.1020 -47.7610 -13.2516 559999.4406 1.9485 1.9268 PRESSURE: 7067000 -204.365 19.6185 -123.104 19.6184 -147.907 66.3341 -123.103 66.3353 -122.581 GPRESSURE: 7067000 -213.155 34.0055 -208.53 55.0836 -87.5613 136.623 -180.327 82.4547 -70.5161 PRESSAVG: 7067000 -12.7644 0.0174509 -39.1681 0.0174171 15.0725 -2.99193 -39.1682 -2.99196 3.38002 GPRESSAVG: 7067000 -12.7908 -0.124527 -39.2224 -0.248436 14.8859 -3.06294 -38.9407 -2.81633 3.61523 TIMING: 7067000 CPU: 18374.5, 0.00256488/step Wall: 18374.5, 0.00256488/step, 2.08966 hours remaining, 211.105469 MB of memory in use. ENERGY: 7067000 647.7235 1805.8627 1705.6686 113.8592 -212637.8075 18152.4903 0.0000 0.0000 34399.5097 -155812.6936 298.3304 -190212.2032 -155726.6003 297.9051 -158.2840 -123.7441 560395.4862 1.8960 1.9035 PRESSURE: 7068000 23.6182 189.892 -96.4163 189.893 60.1126 -54.2142 -96.416 -54.2137 -270.045 GPRESSURE: 7068000 55.8315 147.317 -60.6264 195.404 86.4556 -68.6594 -70.9384 0.0470516 -249.424 PRESSAVG: 7068000 10.13 24.1949 9.70194 24.195 -13.9571 -5.4059 9.70194 -5.40588 4.98376 GPRESSAVG: 7068000 10.5611 23.7534 10.0658 24.8133 -13.8369 -5.56305 9.35906 -5.51034 4.66766 TIMING: 7068000 CPU: 18377.1, 0.00256409/step Wall: 18377.1, 0.00256409/step, 2.08831 hours remaining, 211.105469 MB of memory in use. ENERGY: 7068000 654.5233 1754.2770 1718.3467 93.1680 -212631.6054 18322.2719 0.0000 0.0000 34283.5494 -155805.4689 297.3247 -190089.0184 -155715.5675 297.7402 -62.1047 -35.7125 561578.1703 0.3855 0.4640 LDB: ============= START OF LOAD BALANCING ============== 18381.1 LDB: ============== END OF LOAD BALANCING =============== 18381.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18381.1 LDB: ============= START OF LOAD BALANCING ============== 18381.4 LDB: Largest compute 5842 load 0.024382 is 20.5% of average load 0.119207 LDB: Average compute 0.001333 is 1.1% of average load 0.119207 LDB: TIME 18381.4 LOAD: AVG 0.119207 MAX 0.166028 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.648 MB LDB: TIME 18381.4 LOAD: AVG 0.119207 MAX 0.166028 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: TIME 18381.4 LOAD: AVG 0.119207 MAX 0.166028 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: ============== END OF LOAD BALANCING =============== 18381.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18381.4 PRESSURE: 7069000 0.0292194 0.860545 -16.1625 0.861258 44.3728 32.2732 -16.164 32.2737 -128.895 GPRESSURE: 7069000 10.9743 -81.3961 -56.2593 34.4124 115.273 56.0843 24.0443 39.292 -109.292 PRESSAVG: 7069000 -1.95844 -5.03645 9.85491 -5.03636 -16.0418 -27.1981 9.85498 -27.198 5.71484 GPRESSAVG: 7069000 -2.14537 -5.14578 9.49295 -5.03416 -16.3077 -27.4882 9.62947 -27.0896 5.80672 TIMING: 7069000 CPU: 18379.6, 0.00258028/step Wall: 18379.6, 0.00258028/step, 2.10077 hours remaining, 211.421875 MB of memory in use. ENERGY: 7069000 571.9869 1813.1844 1722.3666 110.5298 -212390.7822 18254.5178 0.0000 0.0000 34397.7177 -155520.4790 298.3148 -189918.1967 -155423.6201 298.5669 -28.1643 5.6520 561045.9904 -4.0951 -4.2154 WRITING COORDINATES TO DCD FILE MD.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: 7070000 -120.747 6.53662 -40.4341 6.53733 147.86 -147.177 -40.4336 -147.176 -28.442 GPRESSURE: 7070000 -51.91 58.9026 -38.0421 2.50705 139.858 -117.096 -5.00886 -142.827 3.13156 PRESSAVG: 7070000 -36.1816 -27.8649 60.1 -27.8649 9.15635 -8.65673 60.1 -8.65669 28.0398 GPRESSAVG: 7070000 -36.2928 -27.4407 60.1738 -27.7913 9.47522 -8.6297 59.912 -8.64254 27.6916 TIMING: 7070000 CPU: 18382.5, 0.00281329/step Wall: 18382.5, 0.00281329/step, 2.2897 hours remaining, 211.421875 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: 7070000 614.6744 1780.6265 1709.7427 103.5301 -212338.9186 18354.5413 0.0000 0.0000 34403.0616 -155372.7421 298.3612 -189775.8037 -155279.4662 299.1175 -0.4429 30.3599 562366.5440 0.3382 0.2914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7070000 PRESSURE: 7071000 185.769 -14.3149 48.5444 -14.3153 -31.0004 216.329 48.5444 216.327 -206.438 GPRESSURE: 7071000 242.218 -85.0883 -51.7182 -50.3605 -40.2923 130.804 91.7404 189.563 -149.873 PRESSAVG: 7071000 30.5716 8.42414 -25.9896 8.42414 4.94111 21.7325 -25.9895 21.7325 -38.0776 GPRESSAVG: 7071000 30.712 7.9147 -26.3408 8.495 4.56669 21.8554 -25.873 22.1516 -38.0007 TIMING: 7071000 CPU: 18385, 0.00257/step Wall: 18385, 0.00257/step, 2.09098 hours remaining, 211.421875 MB of memory in use. ENERGY: 7071000 588.7753 1780.9303 1717.8862 95.2930 -212293.4283 18199.5597 0.0000 0.0000 34523.5592 -155387.4245 299.4062 -189910.9837 -155292.8742 299.7652 -17.2229 17.3508 561484.6492 -0.8550 -0.9074 PRESSURE: 7072000 -111.857 -63.8113 22.034 -63.8114 -64.9425 91.6387 22.0345 91.6394 -84.0012 GPRESSURE: 7072000 -38.0348 -98.6774 55.9792 -92.6992 -66.3785 112.117 -8.0876 88.8241 -53.67 PRESSAVG: 7072000 37.8869 -10.4378 -14.5924 -10.4378 -0.399957 22.7734 -14.5924 22.7734 -24.6509 GPRESSAVG: 7072000 37.6913 -9.98666 -14.1768 -10.6834 -0.209076 22.8293 -14.4981 22.4901 -24.8225 TIMING: 7072000 CPU: 18387.6, 0.00256212/step Wall: 18387.6, 0.00256212/step, 2.08386 hours remaining, 211.421875 MB of memory in use. ENERGY: 7072000 603.2373 1835.8725 1738.6486 116.4930 -212171.3523 18139.7596 0.0000 0.0000 34494.0669 -155243.2745 299.1504 -189737.3414 -155152.5291 299.1839 -86.9335 -52.6945 561969.4033 4.2787 4.2199 LDB: ============= START OF LOAD BALANCING ============== 18391.6 LDB: ============== END OF LOAD BALANCING =============== 18391.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18391.6 LDB: ============= START OF LOAD BALANCING ============== 18391.9 LDB: Largest compute 5843 load 0.023770 is 19.9% of average load 0.119178 LDB: Average compute 0.001331 is 1.1% of average load 0.119178 LDB: TIME 18391.9 LOAD: AVG 0.119178 MAX 0.166411 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 216.047 MB LDB: TIME 18391.9 LOAD: AVG 0.119178 MAX 0.166411 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 216.117 MB LDB: TIME 18391.9 LOAD: AVG 0.119178 MAX 0.166411 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 216.117 MB LDB: ============== END OF LOAD BALANCING =============== 18391.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18391.9 PRESSURE: 7073000 324.496 -82.4413 91.3307 -82.4418 18.1618 1.90134 91.3297 1.90177 235.57 GPRESSURE: 7073000 340.62 36.738 13.4074 -77.7099 63.6644 -27.5893 135.336 16.7316 264.992 PRESSAVG: 7073000 -3.71928 -6.90096 12.6288 -6.90096 31.1164 44.2804 12.6288 44.2804 -11.012 GPRESSAVG: 7073000 -3.74708 -6.87923 12.478 -6.70792 31.121 44.6879 12.8774 44.283 -10.8432 TIMING: 7073000 CPU: 18390.2, 0.00258487/step Wall: 18390.2, 0.00258487/step, 2.10164 hours remaining, 210.500000 MB of memory in use. ENERGY: 7073000 583.1719 1759.3595 1735.7064 101.3399 -212290.4120 18350.5762 0.0000 0.0000 34477.5058 -155282.7522 299.0068 -189760.2579 -155182.9535 299.8701 192.7424 223.0924 560857.9396 5.4617 5.5102 PRESSURE: 7074000 436.902 -127.414 58.1063 -127.413 168.619 -135.935 58.1066 -135.936 319.71 GPRESSURE: 7074000 440.872 -87.8385 -30.4198 -198.183 238.36 -152.321 88.5251 -135.555 338.013 PRESSAVG: 7074000 -9.71548 0.320345 -15.2916 0.320317 20.8454 -24.6339 -15.2916 -24.6338 -8.86516 GPRESSAVG: 7074000 -9.51132 0.695947 -15.2607 -0.330425 20.7098 -24.6168 -15.2282 -24.4667 -8.85207 TIMING: 7074000 CPU: 18392.7, 0.00256841/step Wall: 18392.7, 0.00256841/step, 2.08754 hours remaining, 210.500000 MB of memory in use. ENERGY: 7074000 573.8426 1744.6732 1740.5227 109.2237 -212956.1296 18734.8644 0.0000 0.0000 34518.0971 -155534.9061 299.3588 -190053.0032 -155445.4178 299.2566 308.4100 339.0815 559839.8810 0.7549 0.7822 PRESSURE: 7075000 -103.769 -17.5585 -14.9861 -17.5592 94.6018 -30.4632 -14.9854 -30.4619 -193.812 GPRESSURE: 7075000 -101.99 -89.7678 -9.48712 61.8487 156.481 13.9601 -61.5436 -113.705 -144.772 PRESSAVG: 7075000 -18.2988 -10.5721 3.32387 -10.5721 42.229 -15.8803 3.32386 -15.8803 -9.14845 GPRESSAVG: 7075000 -18.3997 -10.9717 2.93176 -10.1163 42.4426 -16.3928 3.28079 -15.7431 -9.11212 TIMING: 7075000 CPU: 18395.3, 0.00257558/step Wall: 18395.3, 0.00257558/step, 2.09266 hours remaining, 210.500000 MB of memory in use. ENERGY: 7075000 588.9694 1797.3685 1737.6931 103.4951 -212360.5606 18306.4318 0.0000 0.0000 34486.0732 -155340.5296 299.0811 -189826.6027 -155254.3556 298.8911 -67.6597 -30.0940 562035.0130 4.9272 4.9769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7075000 WRITING COORDINATES TO DCD FILE MD.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 -165.938 80.6643 -37.7038 80.6656 162.451 108.14 -37.7037 108.139 -25.0269 GPRESSURE: 7076000 -170.687 25.6164 -83.8131 118.914 205.934 181.648 -43.9843 138.469 43.5208 PRESSAVG: 7076000 -35.1062 -27.399 1.08411 -27.399 35.4544 12.3396 1.08411 12.3396 0.061281 GPRESSAVG: 7076000 -35.1995 -27.2456 1.27743 -27.6924 35.4272 12.3798 0.678209 12.4904 0.161461 TIMING: 7076000 CPU: 18398, 0.00263727/step Wall: 18398, 0.00263727/step, 2.14205 hours remaining, 210.500000 MB of memory in use. ENERGY: 7076000 588.9316 1786.7185 1733.9230 95.6134 -211970.6711 18134.9072 0.0000 0.0000 34173.4285 -155457.1490 296.3697 -189630.5774 -155356.3563 299.7701 -9.5047 26.2560 563288.2468 0.1365 0.1297 LDB: ============= START OF LOAD BALANCING ============== 18402 LDB: ============== END OF LOAD BALANCING =============== 18402 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18402 LDB: ============= START OF LOAD BALANCING ============== 18402.3 LDB: Largest compute 5841 load 0.024708 is 20.7% of average load 0.119163 LDB: Average compute 0.001336 is 1.1% of average load 0.119163 LDB: TIME 18402.3 LOAD: AVG 0.119163 MAX 0.162991 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.418 MB LDB: TIME 18402.3 LOAD: AVG 0.119163 MAX 0.162991 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: TIME 18402.3 LOAD: AVG 0.119163 MAX 0.162991 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18402.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18402.3 PRESSURE: 7077000 88.9615 -72.3741 -87.7517 -72.3739 60.175 -26.8912 -87.7515 -26.8913 120.617 GPRESSURE: 7077000 135.805 -63.531 -56.123 -36.9076 107.495 -86.5739 -86.2991 -34.3877 126.2 PRESSAVG: 7077000 -42.4616 4.19155 2.69118 4.19158 27.2685 -13.7657 2.69121 -13.7657 11.9704 GPRESSAVG: 7077000 -42.4611 4.3371 3.10302 4.06175 27.3703 -13.8136 2.84494 -13.8731 12.0364 TIMING: 7077000 CPU: 18400.5, 0.00257918/step Wall: 18400.5, 0.00257918/step, 2.09415 hours remaining, 211.355469 MB of memory in use. ENERGY: 7077000 595.3103 1794.6541 1741.4233 87.4557 -213213.9109 18663.4922 0.0000 0.0000 34495.0610 -155836.5144 299.1591 -190331.5754 -155742.9084 298.4540 89.9179 123.1668 562889.8343 -1.0742 -1.0182 PRESSURE: 7078000 -48.2429 -76.0368 -59.4116 -76.036 110.033 -16.949 -59.4129 -16.9481 -42.4686 GPRESSURE: 7078000 19.3935 -54.7 30.3905 -64.9563 132.141 13.4882 -107.837 -10.6124 -27.4337 PRESSAVG: 7078000 32.4636 34.2997 -6.66948 34.2997 -27.9974 -20.6129 -6.66947 -20.6129 4.81657 GPRESSAVG: 7078000 32.5694 33.9309 -6.98279 34.5027 -27.8526 -20.8978 -6.25664 -20.4631 4.58738 TIMING: 7078000 CPU: 18403.1, 0.00257463/step Wall: 18403.1, 0.00257463/step, 2.08974 hours remaining, 211.355469 MB of memory in use. ENERGY: 7078000 608.1476 1805.7917 1743.7197 102.4327 -212953.6411 18474.9146 0.0000 0.0000 34379.3253 -155839.3096 298.1553 -190218.6348 -155751.3634 298.0017 6.4406 41.3669 561431.5748 3.0943 3.1014 PRESSURE: 7079000 122.721 -37.1572 -83.7876 -37.1572 -280.744 158.122 -83.7878 158.123 -329.102 GPRESSURE: 7079000 172.69 -15.5651 -124.545 -31.8084 -250.056 107.491 -40.7168 135.909 -292.749 PRESSAVG: 7079000 2.83361 -2.45398 -12.1827 -2.45394 7.11829 8.236 -12.1826 8.236 -0.670605 GPRESSAVG: 7079000 2.88393 -2.48238 -12.815 -2.5153 7.14372 8.7625 -12.4536 7.63942 -0.66359 TIMING: 7079000 CPU: 18405.7, 0.00255984/step Wall: 18405.7, 0.00255984/step, 2.07702 hours remaining, 211.355469 MB of memory in use. ENERGY: 7079000 593.5156 1782.1150 1734.4917 102.3234 -212320.2007 18036.7540 0.0000 0.0000 34257.7874 -155813.2136 297.1013 -190071.0010 -155718.1014 298.0886 -162.3751 -123.3717 560525.7382 3.0938 3.1214 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7080000 WRITING COORDINATES TO RESTART FILE AT STEP 7080000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7080000 20.487 -117.625 -94.7338 -117.624 -63.1664 77.2139 -94.734 77.2129 -181.29 GPRESSURE: 7080000 20.8296 -135.646 -81.0297 -91.0555 -36.9982 119.224 -22.6051 26.2368 -105.325 PRESSAVG: 7080000 17.2029 -8.38875 -30.969 -8.38875 3.09138 -11.8855 -30.969 -11.8855 -9.6968 GPRESSAVG: 7080000 16.9039 -8.11497 -30.6296 -7.90325 2.86715 -12.0188 -30.865 -12.0725 -9.25515 TIMING: 7080000 CPU: 18408.3, 0.00258437/step Wall: 18408.3, 0.00258437/step, 2.09621 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: 7080000 601.2518 1766.9220 1729.3833 94.2086 -212542.7298 18004.9876 0.0000 0.0000 34355.4469 -155990.5298 297.9483 -190345.9767 -155890.5169 298.2241 -74.6566 -40.4977 560568.7496 3.5325 3.5053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7080000 WRITING VELOCITIES TO RESTART FILE AT STEP 7080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18412.3 LDB: ============== END OF LOAD BALANCING =============== 18412.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18412.3 LDB: ============= START OF LOAD BALANCING ============== 18412.6 LDB: Largest compute 5843 load 0.024794 is 20.8% of average load 0.119299 LDB: Average compute 0.001331 is 1.1% of average load 0.119299 LDB: TIME 18412.6 LOAD: AVG 0.119299 MAX 0.166206 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.223 MB LDB: TIME 18412.6 LOAD: AVG 0.119299 MAX 0.166206 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.223 MB LDB: TIME 18412.6 LOAD: AVG 0.119299 MAX 0.166206 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18412.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18412.6 PRESSURE: 7081000 -118.987 -117.345 168.953 -117.345 8.50388 -71.9813 168.952 -71.982 -16.6779 GPRESSURE: 7081000 -102.166 -156.455 127.651 -74.6977 20.0293 -12.3028 160.362 -81.7566 31.0906 PRESSAVG: 7081000 1.01894 -5.86013 15.11 -5.8601 6.55892 26.0282 15.1099 26.0282 -0.324118 GPRESSAVG: 7081000 1.15977 -6.2271 14.6129 -6.24279 6.75086 26.1075 14.9648 26.3114 -0.610166 TIMING: 7081000 CPU: 18410.9, 0.00259565/step Wall: 18410.9, 0.00259565/step, 2.10464 hours remaining, 212.835938 MB of memory in use. ENERGY: 7081000 564.6033 1778.4260 1746.6862 97.0054 -212483.5931 18217.8936 0.0000 0.0000 34450.3542 -155628.6244 298.7713 -190078.9786 -155537.9587 297.7619 -42.3868 -17.0152 562076.0149 2.4179 2.4335 PRESSURE: 7082000 -127.008 67.172 7.85341 67.1715 37.5867 69.4634 7.85255 69.4628 415.635 GPRESSURE: 7082000 -81.3599 -5.14134 57.6982 61.9292 69.9039 46.0379 -49.7678 120.407 435.25 PRESSAVG: 7082000 -18.6139 6.83504 -11.6435 6.83503 2.56758 24.5698 -11.6435 24.5698 12.4396 GPRESSAVG: 7082000 -18.3938 6.61392 -10.9961 7.03078 2.45605 24.6374 -11.6395 24.1296 12.2253 TIMING: 7082000 CPU: 18413.4, 0.00256245/step Wall: 18413.4, 0.00256245/step, 2.07701 hours remaining, 213.035156 MB of memory in use. ENERGY: 7082000 595.9476 1785.7988 1744.5025 114.5044 -212639.1132 18495.9712 0.0000 0.0000 34133.1873 -155769.2014 296.0207 -189902.3887 -155678.0799 298.6259 108.7380 141.2646 560825.8602 -1.2022 -1.2375 PRESSURE: 7083000 -198.983 -25.0876 -15.1481 -25.0869 -214.409 -54.4164 -15.1479 -54.417 165.103 GPRESSURE: 7083000 -163.031 -87.2052 -60.7947 -18.8157 -194.584 -21.4657 1.54866 -34.8782 207.876 PRESSAVG: 7083000 -10.3232 31.1844 9.83064 31.1844 10.9722 -31.4692 9.83062 -31.4692 6.50973 GPRESSAVG: 7083000 -10.3179 31.0718 9.23914 30.8738 10.8101 -31.9603 9.82191 -30.936 6.57809 TIMING: 7083000 CPU: 18416, 0.00256887/step Wall: 18416, 0.00256887/step, 2.08149 hours remaining, 213.035156 MB of memory in use. ENERGY: 7083000 617.7616 1789.1579 1739.3455 119.3615 -212752.3047 18252.6677 0.0000 0.0000 34499.4479 -155734.5626 299.1971 -190234.0104 -155648.0289 297.9715 -82.7628 -49.9130 560970.0164 2.3863 2.3568 PRESSURE: 7084000 53.2649 17.1475 107.34 17.1477 -27.5107 -11.2821 107.34 -11.2806 234.222 GPRESSURE: 7084000 136.522 -13.5924 27.7155 80.0873 -6.91197 0.295911 102.665 -110.003 238.484 PRESSAVG: 7084000 24.3039 7.6184 -25.7575 7.61841 -30.2076 -13.2841 -25.7574 -13.284 29.8 GPRESSAVG: 7084000 24.3945 8.15461 -25.9853 7.61358 -30.2205 -13.0873 -25.444 -13.9058 29.7181 TIMING: 7084000 CPU: 18418.6, 0.00257042/step Wall: 18418.6, 0.00257042/step, 2.08204 hours remaining, 213.035156 MB of memory in use. ENERGY: 7084000 593.4589 1749.3097 1748.3217 112.8350 -212418.4012 18343.0736 0.0000 0.0000 34318.4954 -155552.9070 297.6278 -189871.4024 -155459.3231 298.6768 86.6589 122.6980 560499.9450 7.9654 7.9640 LDB: ============= START OF LOAD BALANCING ============== 18422.6 LDB: ============== END OF LOAD BALANCING =============== 18422.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18422.6 LDB: ============= START OF LOAD BALANCING ============== 18422.9 LDB: Largest compute 5841 load 0.025315 is 21.2% of average load 0.119209 LDB: Average compute 0.001334 is 1.1% of average load 0.119209 LDB: TIME 18422.9 LOAD: AVG 0.119209 MAX 0.166159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.934 MB LDB: TIME 18422.9 LOAD: AVG 0.119209 MAX 0.166159 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.008 MB LDB: TIME 18422.9 LOAD: AVG 0.119209 MAX 0.166159 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18422.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18422.9 PRESSURE: 7085000 57.3918 -196.548 110.001 -196.547 85.9962 114.329 110.001 114.329 134.711 GPRESSURE: 7085000 108.121 -134.124 79.251 -204.504 159.96 110.287 81.01 53.0695 105.661 PRESSAVG: 7085000 20.6845 -15.1936 -3.93521 -15.1936 -24.0262 -4.86886 -3.93522 -4.86879 7.16706 GPRESSAVG: 7085000 20.7752 -15.6431 -3.50604 -14.9961 -23.9641 -4.6744 -3.90883 -4.38412 7.28748 TIMING: 7085000 CPU: 18421.1, 0.00259202/step Wall: 18421.1, 0.00259202/step, 2.09882 hours remaining, 211.617188 MB of memory in use. ENERGY: 7085000 585.3067 1808.7742 1714.4272 89.5036 -212807.6342 18529.6252 0.0000 0.0000 34363.5804 -155716.4169 298.0188 -190079.9973 -155632.1326 298.7526 92.6998 124.5808 562250.3928 1.2751 1.3662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7085000 WRITING COORDINATES TO DCD FILE MD.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: 7086000 320.207 13.4467 -1.42064 13.4465 113.069 -83.9906 -1.42066 -83.9904 216.454 GPRESSURE: 7086000 350.346 -49.2855 -43.0073 35.9654 191.653 -63.7215 13.122 -15.9511 210.848 PRESSAVG: 7086000 3.88966 -15.6511 4.4173 -15.6511 -3.11031 29.8934 4.41734 29.8935 -4.34288 GPRESSAVG: 7086000 3.73654 -15.717 4.08169 -15.8684 -2.98915 29.9058 4.54783 29.8791 -4.38759 TIMING: 7086000 CPU: 18423.7, 0.00258802/step Wall: 18423.7, 0.00258802/step, 2.09486 hours remaining, 211.617188 MB of memory in use. ENERGY: 7086000 635.9536 1826.6787 1737.1724 93.3665 -212711.5034 18737.3651 0.0000 0.0000 34426.7324 -155254.2346 298.5665 -189680.9670 -155155.7389 299.0893 216.5767 250.9489 561575.7597 -1.1878 -1.2134 PRESSURE: 7087000 78.8906 76.8644 -93.589 76.8648 12.2323 -33.8563 -93.5887 -33.8558 -110.28 GPRESSURE: 7087000 49.593 107.668 -44.6056 67.2478 126.948 0.729671 -84.6198 -24.6226 -78.0171 PRESSAVG: 7087000 0.942948 10.8528 -9.86783 10.8528 9.93189 -11.2717 -9.86787 -11.2717 -2.5558 GPRESSAVG: 7087000 0.921636 11.1524 -9.42148 10.7249 9.9316 -11.4277 -10.3047 -10.9262 -2.52402 TIMING: 7087000 CPU: 18426.3, 0.00256317/step Wall: 18426.3, 0.00256317/step, 2.07403 hours remaining, 211.617188 MB of memory in use. ENERGY: 7087000 632.8536 1742.7014 1724.4174 111.5904 -212435.8312 18293.4332 0.0000 0.0000 34401.8833 -155528.9519 298.3510 -189930.8352 -155433.5331 299.2753 -6.3856 32.8414 562256.7752 2.7730 2.7764 PRESSURE: 7088000 -216.575 208.166 -51.3403 208.168 -287.869 -72.6091 -51.3406 -72.6094 -54.5779 GPRESSURE: 7088000 -109.009 132.534 -5.07615 198.846 -268.692 -58.6488 -88.3095 1.7564 -75.413 PRESSAVG: 7088000 -3.27373 -11.4063 -4.53513 -11.4063 17.658 -22.5575 -4.53514 -22.5576 -3.41872 GPRESSAVG: 7088000 -3.16338 -11.8249 -4.6065 -11.1529 17.5904 -22.3473 -4.31912 -22.529 -3.39517 TIMING: 7088000 CPU: 18428.9, 0.00256234/step Wall: 18428.9, 0.00256234/step, 2.07265 hours remaining, 211.617188 MB of memory in use. ENERGY: 7088000 638.4934 1794.6457 1721.2099 99.7722 -212431.5533 18250.3049 0.0000 0.0000 34440.7310 -155486.3960 298.6879 -189927.1271 -155391.8658 298.4120 -186.3405 -151.0378 562212.2271 3.6552 3.6773 LDB: ============= START OF LOAD BALANCING ============== 18432.9 LDB: ============== END OF LOAD BALANCING =============== 18432.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18432.9 LDB: ============= START OF LOAD BALANCING ============== 18433.2 LDB: Largest compute 5841 load 0.026083 is 21.9% of average load 0.119238 LDB: Average compute 0.001335 is 1.1% of average load 0.119238 LDB: TIME 18433.2 LOAD: AVG 0.119238 MAX 0.163355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 18433.2 LOAD: AVG 0.119238 MAX 0.163355 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 18433.2 LOAD: AVG 0.119238 MAX 0.163355 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18433.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18433.2 PRESSURE: 7089000 -100.208 -12.7129 -71.5899 -12.7125 242.286 -22.1698 -71.5886 -22.1707 76.3324 GPRESSURE: 7089000 -52.3311 -139.066 -1.66451 35.541 270.054 -20.9216 6.94484 -62.5373 105.349 PRESSAVG: 7089000 4.43697 0.418804 -22.595 0.418801 13.1851 -29.5408 -22.595 -29.5408 -15.6267 GPRESSAVG: 7089000 4.3936 0.608499 -22.6873 0.327795 13.1445 -29.65 -22.6465 -29.8952 -15.6406 TIMING: 7089000 CPU: 18431.4, 0.00258245/step Wall: 18431.4, 0.00258245/step, 2.0882 hours remaining, 211.097656 MB of memory in use. ENERGY: 7089000 613.7809 1800.3245 1716.2436 96.3469 -212406.2628 18437.5664 0.0000 0.0000 34480.3629 -155261.6376 299.0316 -189742.0005 -155173.7142 299.8625 72.8033 107.6907 562458.2617 0.6651 0.6325 PRESSURE: 7090000 -178.398 -64.246 -91.7656 -64.2463 -53.3381 36.7348 -91.7661 36.7345 -23.1711 GPRESSURE: 7090000 -90.3639 -3.27533 -10.281 -57.9857 -26.3896 80.1985 -45.3985 13.1662 -32.0097 PRESSAVG: 7090000 -7.3381 -1.03356 -15.8755 -1.03358 -2.23918 -16.3641 -15.8755 -16.3641 -8.8991 GPRESSAVG: 7090000 -7.71356 -0.819632 -15.7082 -0.939121 -1.91885 -16.4312 -15.1869 -15.8892 -8.97814 TIMING: 7090000 CPU: 18434, 0.00257183/step Wall: 18434, 0.00257183/step, 2.0789 hours remaining, 211.296875 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: 7090000 607.3167 1763.4883 1741.8356 106.0979 -212035.0804 18137.1796 0.0000 0.0000 34655.4377 -155023.7245 300.5499 -189679.1623 -154932.2891 299.9030 -84.9691 -49.5877 561638.8164 -6.1588 -6.2035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7090000 WRITING COORDINATES TO DCD FILE MD.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 121.518 48.2184 -82.0547 48.2184 -49.3064 -62.8988 -82.0551 -62.9 367.236 GPRESSURE: 7091000 190.677 -29.3641 4.02567 54.7408 -19.6389 -70.8599 -159.198 44.2019 367.335 PRESSAVG: 7091000 0.111343 25.8061 -4.0316 25.8061 26.4223 -9.77171 -4.03157 -9.7717 -29.4369 GPRESSAVG: 7091000 0.10298 25.859 -3.85774 25.5614 26.4042 -9.79383 -4.6329 -10.0551 -29.4193 TIMING: 7091000 CPU: 18436.7, 0.00266091/step Wall: 18436.7, 0.00266091/step, 2.15016 hours remaining, 211.296875 MB of memory in use. ENERGY: 7091000 616.2226 1788.8552 1751.1191 92.6713 -212403.4565 18447.3557 0.0000 0.0000 34667.2391 -155039.9935 300.6523 -189707.2326 -154950.1056 299.9222 146.4825 179.4576 562201.8024 -0.9677 -0.9707 PRESSURE: 7092000 24.2895 -29.6653 -61.4743 -29.6655 116.524 -8.91221 -61.473 -8.91342 -56.3512 GPRESSURE: 7092000 131.081 -109.56 -92.5754 -29.735 92.9624 -18.3189 -71.9051 -56.7633 -38.1882 PRESSAVG: 7092000 7.58451 10.3694 27.6776 10.3694 9.95403 -6.43882 27.6776 -6.43878 -15.5394 GPRESSAVG: 7092000 7.30266 10.4585 27.4938 10.7537 10.2197 -7.04432 28.0794 -6.16405 -15.737 TIMING: 7092000 CPU: 18439.3, 0.00258345/step Wall: 18439.3, 0.00258345/step, 2.08685 hours remaining, 211.296875 MB of memory in use. ENERGY: 7092000 594.8457 1812.5218 1751.8425 108.2930 -212037.7513 18233.3424 0.0000 0.0000 34615.4523 -154921.4536 300.2032 -189536.9059 -154823.1155 300.1976 28.1539 61.9519 561303.2309 0.6664 0.5951 LDB: ============= START OF LOAD BALANCING ============== 18443.3 LDB: ============== END OF LOAD BALANCING =============== 18443.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18443.3 LDB: ============= START OF LOAD BALANCING ============== 18443.6 LDB: Largest compute 5841 load 0.024707 is 20.7% of average load 0.119272 LDB: Average compute 0.001333 is 1.1% of average load 0.119272 LDB: TIME 18443.6 LOAD: AVG 0.119272 MAX 0.169321 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 18443.6 LOAD: AVG 0.119272 MAX 0.169321 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: TIME 18443.6 LOAD: AVG 0.119272 MAX 0.169321 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18443.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18443.6 PRESSURE: 7093000 -108.935 168.33 221.181 168.33 46.9699 -186.051 221.18 -186.05 85.156 GPRESSURE: 7093000 -98.1991 212.463 188.578 73.8053 51.8799 -151.308 145.813 -243.865 158.67 PRESSAVG: 7093000 -33.4217 -14.9744 7.66785 -14.9744 20.1265 2.76186 7.66784 2.76182 15.821 GPRESSAVG: 7093000 -33.284 -15.0086 7.66812 -15.1702 19.8211 3.22385 7.37959 2.83667 15.946 TIMING: 7093000 CPU: 18441.9, 0.00259633/step Wall: 18441.9, 0.00259633/step, 2.09653 hours remaining, 210.644531 MB of memory in use. ENERGY: 7093000 557.5471 1777.4870 1722.7554 104.9590 -212102.5509 18221.4779 0.0000 0.0000 34426.8676 -155291.4569 298.5676 -189718.3245 -155198.8934 300.0474 7.7303 37.4501 564256.0900 0.8419 0.8277 PRESSURE: 7094000 -27.325 124.172 -39.059 124.173 -123.316 -29.4657 -39.0592 -29.466 29.8719 GPRESSURE: 7094000 -45.4502 187.472 75.9948 70.3557 -9.22951 -18.8408 -136.937 22.3609 25.8748 PRESSAVG: 7094000 -43.3647 -12.0245 -5.65377 -12.0245 -0.344722 31.6074 -5.65379 31.6074 48.0629 GPRESSAVG: 7094000 -43.3727 -12.1323 -5.97535 -11.7176 -0.421219 31.8512 -5.38932 31.5957 48.1937 TIMING: 7094000 CPU: 18444.4, 0.00257952/step Wall: 18444.4, 0.00257952/step, 2.08225 hours remaining, 210.843750 MB of memory in use. ENERGY: 7094000 617.8848 1797.1723 1742.4267 104.0969 -212393.0585 18242.1779 0.0000 0.0000 34641.0670 -155248.2327 300.4253 -189889.2998 -155152.4246 299.1444 -40.2564 -9.6016 562047.0210 1.4511 1.4666 PRESSURE: 7095000 334.304 72.4808 -7.45384 72.4816 7.09874 -133.288 -7.45407 -133.287 -162.969 GPRESSURE: 7095000 400.886 -41.3034 -58.0739 78.172 0.493935 -196.504 21.8336 -141.559 -119.458 PRESSAVG: 7095000 -9.40798 29.4398 -6.18165 29.4398 -14.5796 -13.5132 -6.18167 -13.5133 26.5953 GPRESSAVG: 7095000 -9.37153 30.0136 -6.10769 28.7909 -14.5727 -14.0756 -6.10119 -13.2434 26.3306 TIMING: 7095000 CPU: 18447, 0.00257371/step Wall: 18447, 0.00257371/step, 2.07684 hours remaining, 210.843750 MB of memory in use. ENERGY: 7095000 612.0909 1774.2485 1743.0764 105.8726 -212343.9627 18403.9193 0.0000 0.0000 34564.5405 -155140.2146 299.7616 -189704.7550 -155047.0203 299.6474 59.4781 93.9739 562142.6525 0.8692 0.7955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7095000 WRITING COORDINATES TO DCD FILE MD.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 -36.7572 -6.01873 -153.954 -6.01867 54.0002 -26.2165 -153.954 -26.2157 118.018 GPRESSURE: 7096000 -10.0652 31.8218 -130.567 -17.964 44.6584 -50.5071 -195.729 -39.5475 193.261 PRESSAVG: 7096000 1.56078 -5.47041 -21.4612 -5.47043 12.0368 -23.1966 -21.4612 -23.1966 12.9789 GPRESSAVG: 7096000 1.39502 -6.33141 -21.5507 -4.91121 12.3808 -22.7578 -21.2612 -23.4789 12.9201 TIMING: 7096000 CPU: 18449.7, 0.00264838/step Wall: 18449.7, 0.00264838/step, 2.13636 hours remaining, 210.968750 MB of memory in use. ENERGY: 7096000 588.0246 1719.4629 1735.7003 95.9119 -212541.9416 18431.5214 0.0000 0.0000 34378.7083 -155592.6123 298.1500 -189971.3206 -155500.7756 298.9856 45.0869 75.9515 561844.5150 8.8588 8.8986 LDB: ============= START OF LOAD BALANCING ============== 18453.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18453.7 LDB: =============== DONE WITH MIGRATION ================ 18453.7 LDB: ============= START OF LOAD BALANCING ============== 18454 LDB: Largest compute 5841 load 0.024994 is 21.0% of average load 0.119177 LDB: Average compute 0.001338 is 1.1% of average load 0.119177 LDB: TIME 18454 LOAD: AVG 0.119177 MAX 0.163801 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.676 MB LDB: TIME 18454 LOAD: AVG 0.119177 MAX 0.163801 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.68 MB LDB: TIME 18454 LOAD: AVG 0.119177 MAX 0.163801 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.68 MB LDB: ============== END OF LOAD BALANCING =============== 18454 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18454 PRESSURE: 7097000 -261.226 -56.6622 -144.686 -56.6622 -97.5555 73.7368 -144.685 73.736 9.20542 GPRESSURE: 7097000 -204.681 -87.09 -103.541 -8.74123 -126.152 -17.2103 -93.9407 70.5458 87.1021 PRESSAVG: 7097000 4.89305 -17.7686 -41.3941 -17.7686 -7.95054 6.84328 -41.3941 6.84326 -1.52022 GPRESSAVG: 7097000 5.1694 -17.6602 -41.3454 -17.919 -8.30075 6.47567 -41.7616 6.74543 -1.32856 TIMING: 7097000 CPU: 18452.2, 0.00258526/step Wall: 18452.2, 0.00258526/step, 2.08472 hours remaining, 212.328125 MB of memory in use. ENERGY: 7097000 588.2839 1757.2201 1718.9668 103.1396 -212167.3540 18122.3272 0.0000 0.0000 34424.1747 -155453.2418 298.5443 -189877.4164 -155363.6114 298.5205 -116.5252 -81.2437 561886.2236 -1.5259 -1.4866 PRESSURE: 7098000 -86.3841 35.5424 63.0389 35.5423 -40.0961 -58.9839 63.0383 -58.9832 -237.974 GPRESSURE: 7098000 -39.3795 77.8936 96.2073 -32.7811 -8.50825 -45.38 53.9182 -54.0079 -218.426 PRESSAVG: 7098000 -1.8504 21.1028 -6.22142 21.1028 11.828 -6.52288 -6.22144 -6.52291 -7.22847 GPRESSAVG: 7098000 -1.75571 21.4904 -5.90116 21.031 12.0044 -6.37149 -6.58277 -6.7529 -7.35782 TIMING: 7098000 CPU: 18454.8, 0.00256934/step Wall: 18454.8, 0.00256934/step, 2.07118 hours remaining, 212.527344 MB of memory in use. ENERGY: 7098000 584.1321 1777.1723 1738.7115 99.2331 -212289.3311 18148.4873 0.0000 0.0000 34501.8255 -155439.7693 299.2177 -189941.5948 -155341.5403 298.9813 -121.4846 -88.7714 562738.5481 0.9164 0.9636 PRESSURE: 7099000 -77.1213 104.058 -5.2365 104.057 110.427 -36.4851 -5.23643 -36.4856 241.93 GPRESSURE: 7099000 -75.3183 98.0115 -0.811169 52.6247 126.913 -18.0959 -61.7114 -77.8788 322.036 PRESSAVG: 7099000 4.2244 22.7662 3.47974 22.7662 2.91293 13.8195 3.47976 13.8195 -1.45045 GPRESSAVG: 7099000 4.14738 22.7378 3.6235 22.6928 3.07854 13.8035 3.35458 14.0422 -1.77149 TIMING: 7099000 CPU: 18457.4, 0.00257164/step Wall: 18457.4, 0.00257164/step, 2.07231 hours remaining, 212.527344 MB of memory in use. ENERGY: 7099000 615.2334 1784.5923 1738.0942 95.2205 -212584.5798 18412.8740 0.0000 0.0000 34660.7541 -155277.8113 300.5960 -189938.5654 -155182.1947 299.9887 91.7454 124.5433 560529.9457 1.8956 1.8181 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 7100000 -162.484 138.287 0.284059 138.286 -5.50368 45.3663 0.28351 45.3675 76.0773 GPRESSURE: 7100000 -60.4967 116.783 -47.5605 49.8171 -20.4606 100.379 24.0777 81.9885 95.508 PRESSAVG: 7100000 -24.4609 9.80603 7.40182 9.80607 24.5959 -26.8558 7.40181 -26.8558 10.7796 GPRESSAVG: 7100000 -24.4683 9.10596 6.73657 9.86079 24.4418 -27.0927 7.99855 -26.6216 10.6467 TIMING: 7100000 CPU: 18460, 0.00258819/step Wall: 18460, 0.00258819/step, 2.08493 hours remaining, 212.527344 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: 7100000 569.1906 1813.6555 1753.3027 88.0755 -212156.3116 18278.4835 0.0000 0.0000 34568.3593 -155085.2446 299.7947 -189653.6039 -154990.5167 299.2315 -30.6370 4.8502 563618.7382 3.6382 3.5400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7100000 LDB: ============= START OF LOAD BALANCING ============== 18464 LDB: ============== END OF LOAD BALANCING =============== 18464 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18464 LDB: ============= START OF LOAD BALANCING ============== 18464.3 LDB: Largest compute 5843 load 0.024029 is 20.1% of average load 0.119300 LDB: Average compute 0.001336 is 1.1% of average load 0.119300 LDB: TIME 18464.3 LOAD: AVG 0.1193 MAX 0.167847 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 18464.3 LOAD: AVG 0.1193 MAX 0.167847 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 18464.3 LOAD: AVG 0.1193 MAX 0.167847 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 18464.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18464.3 PRESSURE: 7101000 36.1571 153.247 97.3596 153.246 -167.727 -184.641 97.3588 -184.642 -257.141 GPRESSURE: 7101000 64.3774 52.9075 18.7971 199.218 -140.753 -180.7 82.8671 -253.252 -202.576 PRESSAVG: 7101000 5.11741 -3.89384 30.0177 -3.89383 -23.4263 -15.4413 30.0177 -15.4414 25.4061 GPRESSAVG: 7101000 5.38884 -3.51197 30.0637 -3.51651 -23.6804 -15.2875 30.3375 -15.2209 25.5525 TIMING: 7101000 CPU: 18462.6, 0.00258298/step Wall: 18462.6, 0.00258298/step, 2.08002 hours remaining, 211.042969 MB of memory in use. ENERGY: 7101000 583.0328 1825.5556 1724.4994 103.3296 -211779.4044 17930.6052 0.0000 0.0000 34769.2115 -154843.1703 301.5366 -189612.3818 -154751.5296 299.7406 -129.5703 -92.9836 562956.0718 2.3657 2.4203 PRESSURE: 7102000 -259.698 17.9353 163.538 17.9359 -97.8014 48.599 163.538 48.5993 -253.508 GPRESSURE: 7102000 -207.333 37.7379 107.183 -49.73 -103.244 -2.96468 187.015 50.4788 -206.468 PRESSAVG: 7102000 -21.5902 17.6599 7.18409 17.6599 15.5946 9.57073 7.18407 9.57075 13.0295 GPRESSAVG: 7102000 -21.7135 17.582 7.44695 17.5317 15.7277 9.76212 6.6647 9.17258 13.0921 TIMING: 7102000 CPU: 18465.1, 0.0025735/step Wall: 18465.1, 0.0025735/step, 2.07167 hours remaining, 211.042969 MB of memory in use. ENERGY: 7102000 612.0228 1847.2143 1729.0006 108.9922 -212090.1619 18033.5681 0.0000 0.0000 34673.4696 -155085.8944 300.7063 -189759.3640 -154990.5183 300.6714 -203.6690 -172.3485 563334.3769 2.3447 2.3688 PRESSURE: 7103000 -276.65 -33.1903 -88.8665 -33.1902 -273.254 199.825 -88.8657 199.826 -114.026 GPRESSURE: 7103000 -241.133 -53.7763 -103.367 -25.7157 -215.634 154.793 -73.8776 171.44 -111.089 PRESSAVG: 7103000 -19.6699 -24.6668 19.7246 -24.6669 29.3489 24.3457 19.7246 24.3457 9.47779 GPRESSAVG: 7103000 -19.9744 -24.5066 19.5398 -24.9286 29.3951 23.9963 19.6229 24.1731 9.65841 TIMING: 7103000 CPU: 18467.7, 0.00257672/step Wall: 18467.7, 0.00257672/step, 2.07354 hours remaining, 211.042969 MB of memory in use. ENERGY: 7103000 620.7010 1783.8033 1708.9614 109.7276 -212078.2058 17914.9093 0.0000 0.0000 34570.5886 -155369.5147 299.8141 -189940.1033 -155279.3665 299.2923 -221.3100 -189.2854 562965.2938 6.3856 6.3597 PRESSURE: 7104000 -146.88 -6.93816 109.759 -6.93793 192.477 117.624 109.759 117.626 89.1302 GPRESSURE: 7104000 -97.0541 19.2539 116.451 22.1198 151.673 166.669 45.5279 104.429 175.147 PRESSAVG: 7104000 6.76934 21.7227 -4.72253 21.7228 14.0076 4.1858 -4.72252 4.1858 -18.6199 GPRESSAVG: 7104000 6.8626 21.5479 -4.42268 21.4296 14.1474 3.88644 -5.05263 4.52137 -18.6231 TIMING: 7104000 CPU: 18470.3, 0.002572/step Wall: 18470.3, 0.002572/step, 2.06903 hours remaining, 211.042969 MB of memory in use. ENERGY: 7104000 602.7157 1806.8032 1730.2577 94.6185 -212754.9050 18406.4626 0.0000 0.0000 34369.7606 -155744.2867 298.0724 -190114.0473 -155657.3713 298.8272 44.9091 76.5886 560853.3955 0.7190 0.7956 LDB: ============= START OF LOAD BALANCING ============== 18474.3 LDB: ============== END OF LOAD BALANCING =============== 18474.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18474.3 LDB: ============= START OF LOAD BALANCING ============== 18474.6 LDB: Largest compute 5842 load 0.024724 is 20.7% of average load 0.119199 LDB: Average compute 0.001332 is 1.1% of average load 0.119199 LDB: TIME 18474.6 LOAD: AVG 0.119199 MAX 0.167734 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 18474.6 LOAD: AVG 0.119199 MAX 0.167734 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 18474.6 LOAD: AVG 0.119199 MAX 0.167734 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18474.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18474.6 PRESSURE: 7105000 90.3834 2.74332 193.595 2.74319 19.5569 160.621 193.595 160.623 -63.4137 GPRESSURE: 7105000 141.926 -7.69769 188.522 27.3372 67.0793 140.806 86.2999 129.073 -70.6995 PRESSAVG: 7105000 -21.1711 22.7055 -24.0033 22.7055 2.88233 -1.78087 -24.0033 -1.78087 36.4079 GPRESSAVG: 7105000 -20.8205 22.3264 -24.0731 22.8419 3.1662 -1.31166 -23.91 -1.85552 36.1716 TIMING: 7105000 CPU: 18472.9, 0.00258526/step Wall: 18472.9, 0.00258526/step, 2.07898 hours remaining, 211.351562 MB of memory in use. ENERGY: 7105000 598.2704 1772.7558 1753.8824 102.3275 -212550.2505 18370.7995 0.0000 0.0000 34304.9120 -155647.3029 297.5100 -189952.2149 -155564.1023 298.6075 15.5089 46.1020 560644.6375 6.0397 6.1724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7105000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7105000 WRITING COORDINATES TO RESTART FILE AT STEP 7105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7106000 -86.1139 -135.169 77.5662 -135.168 101.251 -61.938 77.5671 -61.938 105.1 GPRESSURE: 7106000 -66.8636 -132.575 107.252 -150.277 197.55 -66.1162 26.2138 -116.222 94.1083 PRESSAVG: 7106000 7.52075 -13.4756 -7.30369 -13.4756 8.27127 10.6533 -7.30364 10.6534 -11.8578 GPRESSAVG: 7106000 7.24799 -13.468 -7.17344 -13.7733 8.33772 10.5761 -7.50264 10.5888 -11.7187 TIMING: 7106000 CPU: 18475.7, 0.00282102/step Wall: 18475.7, 0.00282102/step, 2.26779 hours remaining, 211.421875 MB of memory in use. ENERGY: 7106000 587.3553 1800.4397 1742.3386 104.2038 -212478.8302 18353.4398 0.0000 0.0000 34619.3281 -155271.7249 300.2368 -189891.0530 -155185.2390 299.3173 40.0790 74.9316 560559.4020 1.3114 1.2890 PRESSURE: 7107000 228.224 62.8031 5.72591 62.8029 -9.99329 -96.3911 5.72545 -96.3934 74.3334 GPRESSURE: 7107000 301.48 33.037 53.5817 17.8163 15.3502 -127.895 17.1767 -123.163 93.3782 PRESSAVG: 7107000 8.4772 -17.3512 1.28513 -17.3512 27.3786 -21.7958 1.28512 -21.7957 -20.0425 GPRESSAVG: 7107000 8.49139 -17.1478 1.23767 -17.4116 27.4733 -22.0372 1.33135 -21.4473 -20.1691 TIMING: 7107000 CPU: 18478.3, 0.00257716/step Wall: 18478.3, 0.00257716/step, 2.07103 hours remaining, 211.421875 MB of memory in use. ENERGY: 7107000 566.2663 1831.6502 1759.4172 108.1371 -211995.8487 18200.0064 0.0000 0.0000 34454.5419 -155075.8295 298.8077 -189530.3714 -154979.8475 299.7907 97.5214 136.7361 562460.4577 5.2711 5.2652 PRESSURE: 7108000 -27.1826 146.392 164.1 146.394 -125.35 197.71 164.1 197.709 24.3682 GPRESSURE: 7108000 -25.1941 204.324 127.635 144.35 -80.4104 178.182 145.174 192.343 60.1831 PRESSAVG: 7108000 18.8347 -61.3396 -23.758 -61.3395 -35.3194 24.8775 -23.758 24.8774 28.3495 GPRESSAVG: 7108000 18.865 -61.1176 -24.0319 -61.3151 -35.4852 24.8648 -23.4258 24.5969 28.5689 TIMING: 7108000 CPU: 18480.8, 0.00257311/step Wall: 18480.8, 0.00257311/step, 2.06707 hours remaining, 211.421875 MB of memory in use. ENERGY: 7108000 586.3835 1788.0211 1727.8348 91.2721 -212318.5800 18150.1193 0.0000 0.0000 34621.5245 -155353.4247 300.2558 -189974.9492 -155257.2323 299.7263 -42.7214 -15.1404 561387.8786 3.9550 3.9829 LDB: ============= START OF LOAD BALANCING ============== 18484.9 LDB: ============== END OF LOAD BALANCING =============== 18484.9 LDB: =============== DONE WITH MIGRATION ================ 18484.9 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18485.1 LDB: Largest compute 5842 load 0.025162 is 21.1% of average load 0.119168 LDB: Average compute 0.001329 is 1.1% of average load 0.119168 LDB: TIME 18485.1 LOAD: AVG 0.119168 MAX 0.168165 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 18485.1 LOAD: AVG 0.119168 MAX 0.168165 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 18485.1 LOAD: AVG 0.119168 MAX 0.168165 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18485.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18485.1 PRESSURE: 7109000 -7.24713 -175.38 -48.1311 -175.379 -145.884 5.93764 -48.1305 5.93889 -132.417 GPRESSURE: 7109000 -4.52865 -116.589 -115.085 -123.638 -123.413 -35.0897 -41.1343 -50.2534 -72.5411 PRESSAVG: 7109000 33.7308 -7.20371 -8.82146 -7.20369 -0.519503 22.7922 -8.82148 22.7921 -11.8948 GPRESSAVG: 7109000 33.8743 -7.29289 -8.757 -6.90131 -0.545645 22.8582 -8.98716 22.7573 -12.1353 TIMING: 7109000 CPU: 18483.4, 0.00258992/step Wall: 18483.4, 0.00258992/step, 2.07985 hours remaining, 210.582031 MB of memory in use. ENERGY: 7109000 605.0469 1743.7215 1736.2954 106.3882 -212292.8263 18202.2905 0.0000 0.0000 34532.5745 -155366.5093 299.4844 -189899.0838 -155273.8800 299.7482 -95.1825 -66.8277 562775.7820 7.1055 7.0645 PRESSURE: 7110000 -90.4171 -90.4796 -106.918 -90.4798 -66.4941 -166.508 -106.918 -166.507 110.188 GPRESSURE: 7110000 -45.746 -112.069 -51.9077 -102.031 -1.03428 -133.814 -44.0644 -194.236 106.261 PRESSAVG: 7110000 8.81895 -18.2508 -5.51088 -18.2508 -1.55016 -8.68929 -5.51083 -8.68927 7.20252 GPRESSAVG: 7110000 8.66577 -18.1676 -4.95381 -18.2675 -1.60962 -8.77894 -6.36743 -8.23726 7.04581 TIMING: 7110000 CPU: 18486, 0.00257857/step Wall: 18486, 0.00257857/step, 2.07002 hours remaining, 210.582031 MB of memory 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 596.6242 1793.7170 1734.0563 98.2918 -212285.4117 18212.0960 0.0000 0.0000 34490.1456 -155360.4806 299.1164 -189850.6262 -155273.1507 299.4708 -15.5746 19.8269 559731.7545 4.8238 4.7007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7110000 WRITING COORDINATES TO DCD FILE MD.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 24.9412 -9.68838 54.598 -9.68828 14.2391 32.4266 54.5976 32.4264 -56.7423 GPRESSURE: 7111000 108.714 12.0503 42.0457 -17.1796 37.3805 -68.0094 35.6141 73.9352 -58.1332 PRESSAVG: 7111000 -21.1667 22.6618 2.39865 22.6618 -16.5578 -7.01838 2.39868 -7.01837 37.4975 GPRESSAVG: 7111000 -21.3867 22.7457 1.97295 22.8122 -16.454 -6.97347 2.8408 -7.09096 37.646 TIMING: 7111000 CPU: 18488.6, 0.00261414/step Wall: 18488.6, 0.00261414/step, 2.09785 hours remaining, 210.710938 MB of memory in use. ENERGY: 7111000 649.2360 1781.4064 1709.4115 107.2387 -212889.5197 18415.3427 0.0000 0.0000 34476.8021 -155750.0822 299.0007 -190226.8843 -155660.0263 298.8733 -5.8540 29.3205 560656.5569 -0.0756 -0.0649 PRESSURE: 7112000 16.0938 -61.6241 50.5007 -61.6247 -32.1727 23.1427 50.5001 23.1445 245.557 GPRESSURE: 7112000 -0.452573 -65.127 71.2106 -12.1814 49.8523 23.8621 100.101 36.6996 279.719 PRESSAVG: 7112000 4.25146 -12.9225 -4.21401 -12.9225 23.9293 -3.42146 -4.21403 -3.42144 -22.7821 GPRESSAVG: 7112000 4.27602 -12.7018 -3.84525 -12.9942 23.9866 -2.84909 -4.33239 -3.65678 -22.7939 TIMING: 7112000 CPU: 18491.2, 0.00258144/step Wall: 18491.2, 0.00258144/step, 2.07089 hours remaining, 210.710938 MB of memory in use. ENERGY: 7112000 599.9844 1847.8560 1709.4066 109.4441 -212472.1653 18218.5655 0.0000 0.0000 34493.2139 -155493.6948 299.1430 -189986.9088 -155404.1897 298.6283 76.4928 109.7061 561604.8715 1.7996 1.8229 LDB: ============= START OF LOAD BALANCING ============== 18495.2 LDB: ============== END OF LOAD BALANCING =============== 18495.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18495.2 LDB: ============= START OF LOAD BALANCING ============== 18495.5 LDB: Largest compute 5842 load 0.025256 is 21.2% of average load 0.119261 LDB: Average compute 0.001331 is 1.1% of average load 0.119261 LDB: TIME 18495.5 LOAD: AVG 0.119261 MAX 0.167524 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.734 MB LDB: TIME 18495.5 LOAD: AVG 0.119261 MAX 0.167524 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.938 MB LDB: TIME 18495.5 LOAD: AVG 0.119261 MAX 0.167524 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.938 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18495.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18495.5 PRESSURE: 7113000 -186.653 -177.171 -63.4868 -177.171 262.05 86.68 -63.4859 86.6793 65.8018 GPRESSURE: 7113000 -96.0594 -92.2809 -102.324 -129.751 263.193 165.247 -95.0087 71.4803 71.5569 PRESSAVG: 7113000 1.67338 -20.5728 -1.85846 -20.5728 12.1861 28.063 -1.85841 28.0631 -8.5129 GPRESSAVG: 7113000 1.51192 -20.807 -1.98405 -20.1392 12.1771 27.696 -2.12524 27.7817 -8.35725 TIMING: 7113000 CPU: 18493.8, 0.00258444/step Wall: 18493.8, 0.00258444/step, 2.07258 hours remaining, 210.582031 MB of memory in use. ENERGY: 7113000 591.3097 1692.8590 1701.9650 86.4313 -212444.0102 18297.4592 0.0000 0.0000 34375.9726 -155698.0133 298.1263 -190073.9859 -155604.5167 298.6100 47.0665 79.5636 561663.0133 1.7822 1.7773 PRESSURE: 7114000 -33.0401 30.7306 -83.6091 30.7294 -28.9312 141.472 -83.6092 141.471 -47.6149 GPRESSURE: 7114000 42.3731 142.186 -87.8757 23.2142 -4.70563 55.2089 -112.448 131.009 -40.2169 PRESSAVG: 7114000 31.6632 -3.59628 13.6705 -3.59629 15.1067 4.66353 13.6705 4.66357 -44.15 GPRESSAVG: 7114000 31.6344 -3.65677 13.6378 -4.03023 14.9478 4.23826 13.7906 4.94863 -44.2417 TIMING: 7114000 CPU: 18496.3, 0.00256583/step Wall: 18496.3, 0.00256583/step, 2.05694 hours remaining, 210.582031 MB of memory in use. ENERGY: 7114000 639.0585 1758.8350 1697.0669 107.3010 -213000.1189 18587.7818 0.0000 0.0000 34536.5158 -155673.5599 299.5186 -190210.0757 -155585.9468 298.6019 -36.5287 -0.8498 562299.0454 0.8733 0.7802 WRITING COORDINATES TO DCD FILE MD.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: 7115000 -66.8126 -91.6133 34.6624 -91.614 -82.9074 -102.896 34.6622 -102.897 -110.928 GPRESSURE: 7115000 -96.4003 -111.615 37.1417 -39.6105 -36.3964 -79.6137 47.0394 -58.2603 -38.6029 PRESSAVG: 7115000 27.698 0.874865 -26.0493 0.874884 -51.1835 -18.0066 -26.0493 -18.0066 15.5451 GPRESSAVG: 7115000 27.4987 0.951045 -25.8106 1.00962 -51.0046 -17.4394 -25.7255 -18.3982 15.5174 TIMING: 7115000 CPU: 18498.9, 0.00258831/step Wall: 18498.9, 0.00258831/step, 2.07425 hours remaining, 210.582031 MB of memory in use. ENERGY: 7115000 626.8681 1774.9551 1721.5556 106.7086 -212236.5420 18342.9056 0.0000 0.0000 34207.8201 -155455.7290 296.6680 -189663.5491 -155359.2028 298.3002 -86.8827 -57.1332 563542.0256 -2.6468 -2.6628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7115000 PRESSURE: 7116000 -77.1384 1.56607 123.571 1.56643 -26.9007 84.0946 123.572 84.0949 -0.758294 GPRESSURE: 7116000 -46.3668 22.526 123.9 53.7131 -52.3874 199.546 7.03512 68.4207 85.6205 PRESSAVG: 7116000 43.7019 -6.24442 26.4438 -6.24441 -8.06076 -8.68388 26.4438 -8.68386 -28.0201 GPRESSAVG: 7116000 43.8801 -6.27599 26.4755 -6.45887 -8.06485 -8.80316 26.3111 -8.1937 -28.4549 TIMING: 7116000 CPU: 18501.5, 0.00257969/step Wall: 18501.5, 0.00257969/step, 2.06662 hours remaining, 210.582031 MB of memory in use. ENERGY: 7116000 584.8467 1819.0336 1726.4127 100.3080 -212454.9629 18163.9693 0.0000 0.0000 34710.8485 -155349.5441 301.0305 -190060.3926 -155254.4991 298.9188 -34.9325 -4.3779 561136.4112 2.5403 2.4535 LDB: ============= START OF LOAD BALANCING ============== 18505.6 LDB: ============== END OF LOAD BALANCING =============== 18505.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18505.6 LDB: ============= START OF LOAD BALANCING ============== 18505.8 LDB: Largest compute 5842 load 0.025146 is 21.1% of average load 0.119154 LDB: Average compute 0.001325 is 1.1% of average load 0.119154 LDB: TIME 18505.8 LOAD: AVG 0.119154 MAX 0.165945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 18505.8 LOAD: AVG 0.119154 MAX 0.165945 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: TIME 18505.8 LOAD: AVG 0.119154 MAX 0.165945 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: ============== END OF LOAD BALANCING =============== 18505.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18505.8 PRESSURE: 7117000 257.969 69.6932 144.48 69.6919 -21.0784 -155.244 144.479 -155.244 -8.19409 GPRESSURE: 7117000 311.721 105.946 161.666 72.9143 0.743315 -90.6407 88.7831 -151.365 14.0024 PRESSAVG: 7117000 3.89612 -24.1739 22.7378 -24.1739 22.0403 23.8295 22.7378 23.8295 -20.1645 GPRESSAVG: 7117000 3.81229 -24.304 22.7875 -23.7615 21.8697 23.8989 22.8654 23.4012 -19.8902 TIMING: 7117000 CPU: 18504.1, 0.00258773/step Wall: 18504.1, 0.00258773/step, 2.07234 hours remaining, 212.066406 MB of memory in use. ENERGY: 7117000 612.8239 1824.9833 1751.9562 101.1060 -212619.3867 18372.7703 0.0000 0.0000 34472.3537 -155483.3934 298.9621 -189955.7471 -155393.9430 298.7844 76.2320 108.8222 561649.5561 1.9240 1.9306 PRESSURE: 7118000 -128.008 -67.3771 86.8251 -67.3769 162.93 10.951 86.8253 10.9525 275.903 GPRESSURE: 7118000 -78.068 -82.9617 138.093 -57.7813 213.07 95.9587 51.8536 -80.7825 291.599 PRESSAVG: 7118000 -16.698 -6.23432 12.2971 -6.2344 49.5819 -10.5315 12.2971 -10.5315 -40.7615 GPRESSAVG: 7118000 -16.7892 -6.4062 12.3525 -6.2498 49.7262 -10.4708 12.3841 -10.5458 -40.8465 TIMING: 7118000 CPU: 18506.7, 0.0025745/step Wall: 18506.7, 0.0025745/step, 2.06103 hours remaining, 212.066406 MB of memory in use. ENERGY: 7118000 620.0883 1804.8969 1767.5769 92.9436 -212424.5344 18473.8474 0.0000 0.0000 34463.6374 -155201.5439 298.8865 -189665.1813 -155113.0761 298.8141 103.6086 142.2003 561520.8510 -2.6259 -2.6365 PRESSURE: 7119000 190.081 88.9765 201.139 88.9753 -270.793 -3.3621 201.139 -3.3639 36.282 GPRESSURE: 7119000 259.248 54.7028 158.113 70.7093 -220.316 -69.4625 170.778 43.2349 7.66087 PRESSAVG: 7119000 -37.8632 2.60662 3.4524 2.60661 10.5043 -11.054 3.45241 -11.054 15.0219 GPRESSAVG: 7119000 -38.1867 2.40285 2.96677 2.06678 10.6006 -11.1655 3.79887 -10.8838 15.2514 TIMING: 7119000 CPU: 18509.3, 0.00257544/step Wall: 18509.3, 0.00257544/step, 2.06107 hours remaining, 212.066406 MB of memory in use. ENERGY: 7119000 614.6422 1813.6424 1722.8426 90.3785 -212500.4280 18224.1177 0.0000 0.0000 34371.2472 -155663.5574 298.0853 -190034.8046 -155576.4297 298.5842 -14.8101 15.5310 562535.9240 -4.1124 -4.1116 PRESSURE: 7120000 33.8067 45.2913 -40.1122 45.2911 -3.05529 92.9173 -40.1128 92.9175 -33.5582 GPRESSURE: 7120000 73.4815 29.606 -110.128 38.7812 64.5523 34.7568 -72.8115 138.206 -46.5872 PRESSAVG: 7120000 -22.3582 15.8158 -2.60896 15.8158 -4.14181 8.14812 -2.60897 8.14815 15.3259 GPRESSAVG: 7120000 -22.1595 16.1265 -2.1511 15.9146 -3.9809 8.09385 -2.66712 8.09249 15.0719 TIMING: 7120000 CPU: 18511.8, 0.0025723/step Wall: 18511.8, 0.0025723/step, 2.05784 hours remaining, 212.066406 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: 7120000 614.2490 1789.5283 1719.7816 89.2067 -212458.2867 18255.7019 0.0000 0.0000 34352.1657 -155637.6537 297.9198 -189989.8193 -155542.2958 298.2680 -0.9356 30.4822 561465.9591 -3.7247 -3.6895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7120000 WRITING COORDINATES TO DCD FILE MD.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 ============== 18516 LDB: ============== END OF LOAD BALANCING =============== 18516 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18516 LDB: ============= START OF LOAD BALANCING ============== 18516.3 LDB: Largest compute 5841 load 0.025752 is 21.6% of average load 0.119233 LDB: Average compute 0.001326 is 1.1% of average load 0.119233 LDB: TIME 18516.3 LOAD: AVG 0.119233 MAX 0.166848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 18516.3 LOAD: AVG 0.119233 MAX 0.166848 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: TIME 18516.3 LOAD: AVG 0.119233 MAX 0.166848 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: ============== END OF LOAD BALANCING =============== 18516.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18516.3 PRESSURE: 7121000 14.1753 177.088 10.9559 177.086 -329.539 -8.49817 10.9565 -8.49757 -235.591 GPRESSURE: 7121000 25.5972 189.422 41.8941 150.36 -266.953 19.5078 26.3289 6.70994 -195.84 PRESSAVG: 7121000 -16.7947 24.466 -3.57704 24.466 7.82538 10.3945 -3.57703 10.3945 -13.0518 GPRESSAVG: 7121000 -16.5856 24.2331 -3.26839 24.6353 7.79926 10.7595 -3.9177 10.3713 -13.1391 TIMING: 7121000 CPU: 18514.6, 0.00274852/step Wall: 18514.6, 0.00274852/step, 2.19805 hours remaining, 212.128906 MB of memory in use. ENERGY: 7121000 607.9264 1790.3213 1745.9182 105.1460 -212490.6266 18119.4395 0.0000 0.0000 34401.9715 -155719.9038 298.3517 -190121.8753 -155627.4602 298.1283 -183.6516 -145.7319 562047.8329 -7.3404 -7.3085 PRESSURE: 7122000 -367.66 -78.1543 -183.343 -78.1541 -46.6181 115.28 -183.343 115.281 -309.95 GPRESSURE: 7122000 -322.888 -71.8711 -231.316 -33.0667 14.3223 83.1645 -159.083 140.332 -306.86 PRESSAVG: 7122000 15.091 17.1193 -0.605062 17.1193 19.4526 -6.63941 -0.605054 -6.63943 -22.8342 GPRESSAVG: 7122000 15.4917 16.949 -0.984324 16.8092 19.2431 -6.57964 -0.216412 -6.78283 -22.8242 TIMING: 7122000 CPU: 18517.2, 0.00257888/step Wall: 18517.2, 0.00257888/step, 2.06167 hours remaining, 212.199219 MB of memory in use. ENERGY: 7122000 584.8433 1815.9413 1764.2579 101.6675 -212476.1009 18046.9056 0.0000 0.0000 34301.6210 -155860.8643 297.4814 -190162.4853 -155763.8752 298.2173 -241.4094 -205.1420 561270.8878 3.9031 3.9702 PRESSURE: 7123000 -61.2093 16.2433 118.317 16.2427 66.5327 129.124 118.318 129.125 -167.28 GPRESSURE: 7123000 20.9933 2.53507 178.416 32.4899 89.9957 136.488 28.2178 72.5869 -181.576 PRESSAVG: 7123000 -5.39588 25.0398 13.0799 25.0397 16.5876 -8.08873 13.0799 -8.0887 3.90817 GPRESSAVG: 7123000 -5.55577 24.8746 13.4445 25.4172 16.4097 -8.17948 12.6366 -7.8427 4.26223 TIMING: 7123000 CPU: 18519.7, 0.00258143/step Wall: 18519.7, 0.00258143/step, 2.06299 hours remaining, 212.199219 MB of memory in use. ENERGY: 7123000 611.0162 1807.3920 1699.1537 106.2898 -212489.2942 18293.9782 0.0000 0.0000 34450.7711 -155520.6930 298.7750 -189971.4642 -155432.6077 298.4997 -53.9855 -23.5290 560046.0420 5.0333 5.0387 PRESSURE: 7124000 -42.0034 -93.8654 -78.2494 -93.8662 215.659 133.895 -78.2499 133.895 -5.48997 GPRESSURE: 7124000 -10.1397 -44.6469 -121.869 -32.0268 251.796 100.304 -66.7683 154.464 22.2918 PRESSAVG: 7124000 10.6689 -1.76292 2.03088 -1.76294 -18.3872 8.74763 2.03085 8.74763 7.25445 GPRESSAVG: 7124000 10.5879 -1.74721 1.56287 -1.99804 -18.2798 8.97124 2.53776 8.46771 7.27257 TIMING: 7124000 CPU: 18522.3, 0.00258071/step Wall: 18522.3, 0.00258071/step, 2.0617 hours remaining, 212.199219 MB of memory in use. ENERGY: 7124000 591.6802 1841.7942 1729.2525 102.8727 -211996.8869 18278.0272 0.0000 0.0000 34439.9212 -155013.3388 298.6809 -189453.2600 -154931.6687 299.8820 56.0553 87.9827 560933.3475 -0.1546 -0.1398 LDB: ============= START OF LOAD BALANCING ============== 18526.4 LDB: ============== END OF LOAD BALANCING =============== 18526.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18526.4 LDB: ============= START OF LOAD BALANCING ============== 18526.6 LDB: Largest compute 5842 load 0.026343 is 22.1% of average load 0.119172 LDB: Average compute 0.001330 is 1.1% of average load 0.119172 LDB: TIME 18526.6 LOAD: AVG 0.119172 MAX 0.168152 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 18526.6 LOAD: AVG 0.119172 MAX 0.168152 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 18526.6 LOAD: AVG 0.119172 MAX 0.168152 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18526.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18526.6 PRESSURE: 7125000 48.1755 -199.531 -164.636 -199.53 39.6892 -1.54679 -164.636 -1.54608 88.3476 GPRESSURE: 7125000 73.4885 -107.8 -103.751 -256.351 82.2963 -52.3502 -180.729 44.6546 111.015 PRESSAVG: 7125000 51.7515 31.4012 -15.1459 31.4011 -25.1752 -19.9423 -15.1459 -19.9423 -25.8072 GPRESSAVG: 7125000 52.0634 31.6311 -14.7282 30.8638 -25.0836 -19.6482 -15.2106 -19.8034 -26.2264 TIMING: 7125000 CPU: 18524.9, 0.00259995/step Wall: 18524.9, 0.00259995/step, 2.07635 hours remaining, 212.433594 MB of memory in use. ENERGY: 7125000 561.3294 1772.4965 1751.9341 102.7198 -212325.6563 18269.3789 0.0000 0.0000 34792.2909 -155075.5068 301.7368 -189867.7977 -154985.4349 299.9395 58.7374 88.9333 562536.0752 0.2564 0.2511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7125000 WRITING COORDINATES TO DCD FILE MD.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 66.9665 -42.5491 144.618 -42.5492 -249.787 -1.81742 144.619 -1.81723 -289.127 GPRESSURE: 7126000 57.2275 20.2676 113.981 -102.66 -192.817 -26.5206 160.183 -6.67627 -245.971 PRESSAVG: 7126000 -22.8613 14.5743 -1.74777 14.5743 0.82574 -6.68152 -1.74779 -6.68146 29.8741 GPRESSAVG: 7126000 -23.1468 14.6203 -1.90618 14.9293 0.877081 -6.68872 -1.73513 -6.68281 30.0752 TIMING: 7126000 CPU: 18527.6, 0.00265358/step Wall: 18527.6, 0.00265358/step, 2.11844 hours remaining, 212.636719 MB of memory in use. ENERGY: 7126000 585.3328 1791.1873 1745.8514 106.1969 -211983.5999 18094.6223 0.0000 0.0000 34719.3856 -154941.0237 301.1045 -189660.4093 -154844.2325 300.2568 -157.3159 -127.1868 562558.7888 2.6128 2.6018 PRESSURE: 7127000 -11.3717 117.659 -124.109 117.659 63.5053 42.3148 -124.109 42.3142 206.902 GPRESSURE: 7127000 56.9974 112.283 -159.594 223.205 140.606 54.1884 -91.9863 25.004 157.706 PRESSAVG: 7127000 19.7159 48.2936 1.97035 48.2936 -53.5617 -5.6164 1.97036 -5.61638 28.0973 GPRESSAVG: 7127000 19.8091 48.5327 1.58877 48.1196 -53.7626 -5.88904 1.72849 -5.43824 28.3915 TIMING: 7127000 CPU: 18530.1, 0.00257525/step Wall: 18530.1, 0.00257525/step, 2.05519 hours remaining, 212.636719 MB of memory in use. ENERGY: 7127000 584.3553 1752.4514 1759.3458 93.6775 -211860.9949 18265.9270 0.0000 0.0000 34808.3617 -154596.8762 301.8762 -189405.2379 -154502.9734 300.6967 86.3453 118.4361 563457.4701 -1.9162 -1.8540 PRESSURE: 7128000 106.726 52.055 -179.712 52.0552 251.791 36.1726 -179.713 36.1712 116.407 GPRESSURE: 7128000 134.136 46.8962 -163.393 14.281 313.923 40.1748 -233.451 -42.9059 119.443 PRESSAVG: 7128000 -2.4847 -5.3394 -27.0622 -5.33945 -3.54519 21.9635 -27.0622 21.9635 3.05508 GPRESSAVG: 7128000 -2.38622 -5.73056 -27.4267 -5.14415 -3.46703 22.127 -26.9844 21.704 2.83833 TIMING: 7128000 CPU: 18532.7, 0.00257486/step Wall: 18532.7, 0.00257486/step, 2.05416 hours remaining, 212.636719 MB of memory in use. ENERGY: 7128000 579.0116 1815.1281 1745.1272 94.7226 -212848.6263 18553.0927 0.0000 0.0000 34644.3639 -155417.1802 300.4539 -190061.5441 -155330.3190 300.1425 158.3079 189.1673 561232.6140 -0.9916 -1.0050 LDB: ============= START OF LOAD BALANCING ============== 18536.8 LDB: ============== END OF LOAD BALANCING =============== 18536.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18536.8 LDB: ============= START OF LOAD BALANCING ============== 18537 LDB: Largest compute 5842 load 0.024151 is 20.3% of average load 0.119215 LDB: Average compute 0.001332 is 1.1% of average load 0.119215 LDB: TIME 18537 LOAD: AVG 0.119215 MAX 0.166666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.414 MB LDB: TIME 18537 LOAD: AVG 0.119215 MAX 0.166666 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.488 MB LDB: TIME 18537 LOAD: AVG 0.119215 MAX 0.166666 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18537 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18537 PRESSURE: 7129000 -241.699 158.666 -97.9469 158.666 -48.2761 -27.3066 -97.9464 -27.3064 -154.955 GPRESSURE: 7129000 -194.086 144.574 -137.714 76.5776 6.02731 -30.7443 -90.8031 4.77486 -158.345 PRESSAVG: 7129000 -28.8039 -19.2191 2.56024 -19.2191 32.1315 -20.928 2.56029 -20.928 -4.13939 GPRESSAVG: 7129000 -28.6346 -18.7041 3.23703 -19.8749 31.8494 -21.0279 2.45664 -20.6144 -4.02884 TIMING: 7129000 CPU: 18535.3, 0.00259561/step Wall: 18535.3, 0.00259561/step, 2.07 hours remaining, 210.003906 MB of memory in use. ENERGY: 7129000 565.5790 1764.1749 1739.2714 116.1090 -212054.5836 18035.7189 0.0000 0.0000 34479.0070 -155354.7233 299.0198 -189833.7303 -155265.7738 298.7936 -148.3099 -115.4682 563427.3126 -0.2706 -0.2714 PRESSURE: 7130000 7.5791 -47.9563 -15.0334 -47.9575 -370.601 -105.107 -15.0321 -105.106 75.2986 GPRESSURE: 7130000 27.496 4.86921 -13.4008 -23.3363 -326.798 -112.536 -5.87961 -96.0113 118.823 PRESSAVG: 7130000 -19.1429 -19.0037 -5.43501 -19.0037 -6.66427 -6.95613 -5.435 -6.95611 27.8574 GPRESSAVG: 7130000 -19.2934 -19.2495 -5.91374 -18.4344 -6.35337 -6.97117 -5.03783 -7.2613 27.7132 TIMING: 7130000 CPU: 18537.9, 0.00258456/step Wall: 18537.9, 0.00258456/step, 2.06046 hours remaining, 210.003906 MB of memory 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 615.8666 1798.3411 1774.0196 96.2917 -212135.6217 18082.3413 0.0000 0.0000 34551.3663 -155217.3953 299.6474 -189768.7615 -155112.5773 299.2994 -95.9077 -60.1599 561521.1317 0.6834 0.6888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7130000 WRITING COORDINATES TO DCD FILE MD.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 12.4738 -97.4643 57.6914 -97.4644 176.494 -21.8202 57.6924 -21.8189 -19.8061 GPRESSURE: 7131000 65.595 -26.6579 -3.13284 -91.9238 185.553 -49.195 80.4439 11.9561 29.1432 PRESSAVG: 7131000 3.94198 24.9974 26.1875 24.9974 37.5906 -2.60134 26.1875 -2.60128 -14.3819 GPRESSAVG: 7131000 3.84646 25.6907 26.3422 24.7202 37.574 -2.25502 26.1213 -2.9149 -14.1808 TIMING: 7131000 CPU: 18540.5, 0.00259257/step Wall: 18540.5, 0.00259257/step, 2.06614 hours remaining, 210.003906 MB of memory in use. ENERGY: 7131000 588.2498 1795.4723 1778.1074 100.7956 -212256.6155 18294.2643 0.0000 0.0000 34330.6334 -155369.0926 297.7331 -189699.7260 -155272.1607 299.4307 56.3872 93.4303 562321.1210 9.0503 9.0799 PRESSURE: 7132000 -142.694 44.8214 61.8909 44.8223 -167.017 44.1943 61.8907 44.1947 -33.4353 GPRESSURE: 7132000 -131.259 114.605 72.6476 -0.185323 -131.869 48.6994 2.7259 35.9461 18.5114 PRESSAVG: 7132000 -7.24872 15.6066 19.6882 15.6067 -29.3764 34.9029 19.6882 34.9029 30.14 GPRESSAVG: 7132000 -7.28777 15.1163 19.4453 16.0437 -29.0873 34.6026 19.7619 34.9919 30.1518 TIMING: 7132000 CPU: 18543.1, 0.00257202/step Wall: 18543.1, 0.00257202/step, 2.04904 hours remaining, 210.003906 MB of memory in use. ENERGY: 7132000 620.4268 1747.5496 1744.1486 99.3821 -212391.8568 18210.3469 0.0000 0.0000 34449.1507 -155520.8522 298.7609 -189970.0029 -155429.4066 299.2387 -114.3823 -81.5389 560743.7235 -2.1617 -2.0744 LDB: ============= START OF LOAD BALANCING ============== 18547.1 LDB: ============== END OF LOAD BALANCING =============== 18547.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18547.1 LDB: ============= START OF LOAD BALANCING ============== 18547.4 LDB: Largest compute 5842 load 0.023365 is 19.6% of average load 0.119225 LDB: Average compute 0.001338 is 1.1% of average load 0.119225 LDB: TIME 18547.4 LOAD: AVG 0.119225 MAX 0.163422 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.082 MB LDB: TIME 18547.4 LOAD: AVG 0.119225 MAX 0.163422 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.152 MB LDB: TIME 18547.4 LOAD: AVG 0.119225 MAX 0.163422 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18547.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18547.4 PRESSURE: 7133000 -143.358 28.5333 225.408 28.5344 -10.8704 23.5348 225.407 23.5374 42.5072 GPRESSURE: 7133000 -171.812 99.8666 197.881 -63.9464 85.7633 -22.4732 224.415 45.3507 74.0382 PRESSAVG: 7133000 -17.1447 35.7222 5.04496 35.7222 10.3238 -17.1138 5.04503 -17.1138 16.9446 GPRESSAVG: 7133000 -17.0853 36.169 5.51759 35.4599 10.3653 -17.3121 4.75482 -16.5661 16.7802 TIMING: 7133000 CPU: 18545.6, 0.00257016/step Wall: 18545.6, 0.00257016/step, 2.04685 hours remaining, 210.886719 MB of memory in use. ENERGY: 7133000 625.9768 1777.5576 1764.9020 98.1671 -212693.2760 18364.7698 0.0000 0.0000 34484.6642 -155577.2386 299.0689 -190061.9028 -155481.6980 298.7435 -37.2405 -4.0034 559632.2122 3.3746 3.3534 PRESSURE: 7134000 273.411 65.0357 -8.0402 65.0371 -151.814 43.0148 -8.04025 43.0153 41.8089 GPRESSURE: 7134000 336.136 101.908 -29.2651 75.5804 -177.664 16.7061 18.5949 -21.8778 92.9755 PRESSAVG: 7134000 -5.07043 15.3255 6.10891 15.3255 -10.3571 -37.0027 6.10892 -37.0027 -5.95719 GPRESSAVG: 7134000 -4.86891 15.1171 6.04636 15.104 -10.6828 -36.6993 6.2515 -37.4683 -5.87281 TIMING: 7134000 CPU: 18548.2, 0.00255743/step Wall: 18548.2, 0.00255743/step, 2.036 hours remaining, 211.085938 MB of memory in use. ENERGY: 7134000 574.3002 1811.0251 1724.3327 110.2815 -212411.3997 18253.9123 0.0000 0.0000 34523.0170 -155414.5308 299.4015 -189937.5478 -155329.7400 299.2806 54.4685 83.8157 561092.7589 -7.1282 -7.1415 WRITING VELOCITIES TO RESTART FILE AT STEP 7135000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7135000 WRITING COORDINATES TO RESTART FILE AT STEP 7135000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7135000 -123.34 -114.351 -34.9658 -114.352 -162.876 -81.6549 -34.9655 -81.656 -136.427 GPRESSURE: 7135000 -96.704 -54.7021 -19.6158 -78.7442 -151.164 -96.4723 -0.264885 -26.928 -82.7956 PRESSAVG: 7135000 32.0826 4.21207 -3.26459 4.21205 -12.7699 -11.0708 -3.26461 -11.0709 -23.4265 GPRESSAVG: 7135000 31.8788 4.43825 -3.27913 4.17526 -12.8345 -11.2745 -3.47631 -10.7925 -23.4307 TIMING: 7135000 CPU: 18550.8, 0.0026289/step Wall: 18550.8, 0.0026289/step, 2.09217 hours remaining, 211.210938 MB of memory in use. ENERGY: 7135000 602.7732 1799.4766 1729.4878 96.9752 -212173.4522 17921.7496 0.0000 0.0000 34632.3463 -155390.6435 300.3497 -190022.9898 -155299.7176 299.4695 -140.8807 -110.2213 562772.9256 -1.3712 -1.4621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7135000 PRESSURE: 7136000 10.7333 85.9055 -43.2368 85.9066 -211.324 7.55836 -43.2369 7.55731 11.3182 GPRESSURE: 7136000 -0.466853 174.326 30.3412 116.076 -167.113 -9.07714 -88.2036 -8.15724 72.1908 PRESSAVG: 7136000 -32.3952 13.5577 -15.4384 13.5577 21.7609 -14.7567 -15.4384 -14.7567 1.23067 GPRESSAVG: 7136000 -32.4115 13.3918 -15.2833 13.5455 21.7242 -14.8043 -15.3885 -15.1374 1.30231 TIMING: 7136000 CPU: 18553.4, 0.00256892/step Wall: 18553.4, 0.00256892/step, 2.04372 hours remaining, 211.210938 MB of memory in use. ENERGY: 7136000 608.8865 1793.1234 1737.6880 110.4565 -212236.6143 18241.3118 0.0000 0.0000 34244.3328 -155500.8152 296.9846 -189745.1479 -155406.5549 298.6761 -63.0910 -31.7965 562568.8608 -3.1345 -3.1283 LDB: ============= START OF LOAD BALANCING ============== 18557.4 LDB: ============== END OF LOAD BALANCING =============== 18557.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18557.4 LDB: ============= START OF LOAD BALANCING ============== 18557.7 LDB: Largest compute 5842 load 0.023818 is 20.0% of average load 0.119179 LDB: Average compute 0.001334 is 1.1% of average load 0.119179 LDB: TIME 18557.7 LOAD: AVG 0.119179 MAX 0.164334 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 18557.7 LOAD: AVG 0.119179 MAX 0.164334 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 18557.7 LOAD: AVG 0.119179 MAX 0.164334 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18557.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18557.7 PRESSURE: 7137000 -144.869 -7.5302 -46.2584 -7.52881 -271.501 -21.8025 -46.2584 -21.8004 52.5848 GPRESSURE: 7137000 -149.297 -68.3615 -42.2505 -15.5494 -253.869 -49.1819 27.5614 25.7312 133.441 PRESSAVG: 7137000 -7.41949 -4.35021 -3.66743 -4.35018 -11.7181 26.6423 -3.66745 26.6424 22.4946 GPRESSAVG: 7137000 -7.35596 -4.26191 -3.89701 -4.3322 -11.5024 26.5428 -3.77598 26.8393 22.5373 TIMING: 7137000 CPU: 18556, 0.00258489/step Wall: 18556, 0.00258489/step, 2.0557 hours remaining, 210.707031 MB of memory in use. ENERGY: 7137000 603.4906 1847.6002 1749.5693 95.1360 -212340.6510 18212.2886 0.0000 0.0000 34392.9607 -155439.6056 298.2736 -189832.5664 -155339.9030 298.4918 -121.2618 -89.9086 562326.1816 1.1190 1.2263 PRESSURE: 7138000 2.23611 14.5747 -11.0552 14.5728 -80.335 -117.908 -11.0548 -117.908 -151.075 GPRESSURE: 7138000 54.7088 41.3058 -35.4299 -103.745 -76.4304 -60.6184 13.2356 -209.137 -117.426 PRESSAVG: 7138000 -14.9099 -8.21051 -33.3235 -8.21053 32.2292 -19.163 -33.3235 -19.163 -18.8403 GPRESSAVG: 7138000 -15.0855 -8.4975 -33.0327 -7.99313 32.4486 -18.6409 -33.3165 -19.3186 -18.7801 TIMING: 7138000 CPU: 18558.5, 0.00257139/step Wall: 18558.5, 0.00257139/step, 2.04426 hours remaining, 210.707031 MB of memory in use. ENERGY: 7138000 628.9982 1776.3926 1742.7466 105.2989 -212461.1343 18097.3256 0.0000 0.0000 34586.0002 -155524.3721 299.9477 -190110.3723 -155430.4419 298.7998 -76.3914 -46.3825 560722.3903 -0.5070 -0.4723 PRESSURE: 7139000 -15.4888 -68.7938 -123.669 -68.793 -143.593 -126.587 -123.669 -126.587 37.6439 GPRESSURE: 7139000 -34.8642 -47.3022 -131.102 -13.1531 -83.5506 -144.511 -69.482 -152.173 92.6167 PRESSAVG: 7139000 -34.5411 -12.1739 9.95657 -12.1739 27.6172 -20.5935 9.95654 -20.5935 6.85148 GPRESSAVG: 7139000 -34.4418 -11.4388 9.75698 -12.4375 27.4123 -21.272 10.2823 -20.2716 6.98273 TIMING: 7139000 CPU: 18561.1, 0.00256541/step Wall: 18561.1, 0.00256541/step, 2.03879 hours remaining, 210.707031 MB of memory in use. ENERGY: 7139000 627.9571 1782.4303 1753.5436 109.7970 -212714.7313 18472.7461 0.0000 0.0000 34547.6647 -155420.5926 299.6153 -189968.2572 -155327.8304 298.9762 -40.4794 -8.5993 562243.6762 -0.0242 -0.0156 PRESSURE: 7140000 -139.324 0.318869 -52.2246 0.319398 78.1458 133.876 -52.2249 133.875 33.4364 GPRESSURE: 7140000 -88.7941 90.2821 30.9169 -70.565 52.4433 211.548 -61.8505 101.18 105.21 PRESSAVG: 7140000 -14.0346 11.6444 -34.1573 11.6443 11.1767 -15.7231 -34.1573 -15.7231 16.5621 GPRESSAVG: 7140000 -14.0125 11.5387 -33.467 11.2458 11.3128 -15.6755 -34.3977 -15.6763 16.6434 TIMING: 7140000 CPU: 18563.7, 0.00257077/step Wall: 18563.7, 0.00257077/step, 2.04234 hours remaining, 210.707031 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: 7140000 589.6482 1773.5743 1730.9839 94.5812 -212273.9234 18271.2766 0.0000 0.0000 34316.7245 -155497.1348 297.6124 -189813.8593 -155399.3101 299.4744 -9.2472 22.9532 561817.9031 4.5681 4.6479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7140000 WRITING COORDINATES TO DCD FILE MD.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 ============== 18567.7 LDB: ============== END OF LOAD BALANCING =============== 18567.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18567.7 LDB: ============= START OF LOAD BALANCING ============== 18568 LDB: Largest compute 5842 load 0.023753 is 19.9% of average load 0.119166 LDB: Average compute 0.001332 is 1.1% of average load 0.119166 LDB: TIME 18568 LOAD: AVG 0.119166 MAX 0.165807 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.395 MB LDB: TIME 18568 LOAD: AVG 0.119166 MAX 0.165807 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.395 MB LDB: TIME 18568 LOAD: AVG 0.119166 MAX 0.165807 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.395 MB LDB: ============== END OF LOAD BALANCING =============== 18568 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18568 PRESSURE: 7141000 -13.6377 -53.2328 73.9547 -53.2329 -87.215 -175.711 73.954 -175.71 -298.583 GPRESSURE: 7141000 -20.5318 -16.2367 65.1103 -122.164 -55.4483 -103.867 19.8192 -162.8 -229.125 PRESSAVG: 7141000 8.26717 -1.25509 -5.68423 -1.25512 -15.8195 -5.13752 -5.68422 -5.13752 6.10198 GPRESSAVG: 7141000 8.29551 -1.24824 -6.2225 -0.846691 -15.9136 -5.16895 -5.93288 -4.97819 6.04752 TIMING: 7141000 CPU: 18566.3, 0.00260369/step Wall: 18566.3, 0.00260369/step, 2.06776 hours remaining, 212.066406 MB of memory in use. ENERGY: 7141000 589.2479 1790.9047 1712.4711 94.6587 -212341.7299 18192.8005 0.0000 0.0000 34606.2807 -155355.3663 300.1236 -189961.6469 -155255.9066 299.6211 -133.1451 -101.7017 565583.8471 -0.4835 -0.5235 PRESSURE: 7142000 -14.8802 50.6492 141.314 50.6501 -44.182 41.3179 141.315 41.319 280.926 GPRESSURE: 7142000 33.0837 49.2239 180.584 -18.1464 50.7664 -3.39116 53.899 -26.1403 222.412 PRESSAVG: 7142000 13.4018 8.56693 -23.7304 8.56692 -9.85583 -0.939407 -23.7304 -0.939415 10.636 GPRESSAVG: 7142000 13.4276 8.85631 -24.067 8.24823 -9.53079 -1.08703 -23.5508 -0.813718 10.2894 TIMING: 7142000 CPU: 18568.9, 0.00257565/step Wall: 18568.9, 0.00257565/step, 2.04478 hours remaining, 212.066406 MB of memory in use. ENERGY: 7142000 582.0712 1849.2001 1725.7660 89.2495 -212368.1992 18440.5946 0.0000 0.0000 34655.8615 -155025.4561 300.5536 -189681.3177 -154932.9549 299.6567 73.9545 102.0874 562848.9339 4.7273 4.7288 PRESSURE: 7143000 -1.22447 71.8901 35.4702 71.8899 -291.482 44.8101 35.4695 44.8104 201.415 GPRESSURE: 7143000 36.2176 -50.6424 44.5656 173.812 -274.154 40.3151 -7.10089 98.2572 261.998 PRESSAVG: 7143000 -17.8388 41.8834 0.125938 41.8834 6.0157 -4.0619 0.125969 -4.0619 -0.793562 GPRESSAVG: 7143000 -17.9959 41.5999 -0.00247021 41.8286 5.96344 -4.16514 0.0885613 -3.78957 -0.408198 TIMING: 7143000 CPU: 18571.4, 0.00257154/step Wall: 18571.4, 0.00257154/step, 2.0408 hours remaining, 212.066406 MB of memory in use. ENERGY: 7143000 625.5181 1804.3102 1759.1964 97.8682 -212524.6979 18390.5888 0.0000 0.0000 34652.1323 -155195.0840 300.5213 -189847.2163 -155103.9612 300.3156 -30.4307 8.0206 561799.1820 -4.2056 -4.1469 PRESSURE: 7144000 -213.038 -55.0994 -130.069 -55.1004 -127.253 -133.362 -130.069 -133.363 -82.347 GPRESSURE: 7144000 -203.002 -107.987 -156.197 33.2414 -37.9366 -113.776 -49.5871 -174.769 -79.8061 PRESSAVG: 7144000 -6.99211 5.60079 5.86449 5.60082 11.1396 -21.2512 5.86453 -21.2512 18.8575 GPRESSAVG: 7144000 -6.53626 5.85422 6.0659 6.06044 10.9581 -21.0503 5.84806 -21.8886 18.5844 TIMING: 7144000 CPU: 18574, 0.00256279/step Wall: 18574, 0.00256279/step, 2.03315 hours remaining, 212.066406 MB of memory in use. ENERGY: 7144000 623.5754 1797.1163 1734.7609 102.2969 -212390.2903 18183.3427 0.0000 0.0000 34838.2839 -155110.9143 302.1357 -189949.1982 -155019.3141 300.2150 -140.8794 -106.9147 562931.6776 7.6684 7.6687 LDB: ============= START OF LOAD BALANCING ============== 18578 LDB: ============== END OF LOAD BALANCING =============== 18578 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18578 LDB: ============= START OF LOAD BALANCING ============== 18578.3 LDB: Largest compute 5842 load 0.025165 is 21.1% of average load 0.119236 LDB: Average compute 0.001335 is 1.1% of average load 0.119236 LDB: TIME 18578.3 LOAD: AVG 0.119236 MAX 0.165928 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 18578.3 LOAD: AVG 0.119236 MAX 0.165928 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 18578.3 LOAD: AVG 0.119236 MAX 0.165928 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: ============== END OF LOAD BALANCING =============== 18578.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18578.3 PRESSURE: 7145000 -45.879 74.496 -156.823 74.4961 -127.933 -208.649 -156.822 -208.649 -105.002 GPRESSURE: 7145000 1.39875 -5.26991 -137.258 16.5364 -94.296 -210.796 -131.605 -256.43 -78.5283 PRESSAVG: 7145000 19.368 3.89237 -7.81507 3.89241 19.3052 -17.0572 -7.81508 -17.0572 -18.5328 GPRESSAVG: 7145000 18.8856 3.39649 -7.43253 4.03965 19.2206 -16.9731 -7.84082 -16.8184 -18.22 TIMING: 7145000 CPU: 18576.6, 0.00258306/step Wall: 18576.6, 0.00258306/step, 2.04851 hours remaining, 211.554688 MB of memory in use. ENERGY: 7145000 568.5341 1796.3933 1739.3087 104.4915 -212090.5339 18114.8158 0.0000 0.0000 34344.1286 -155422.8620 297.8501 -189766.9905 -155325.7220 299.6295 -92.9380 -57.1418 562339.1691 6.7135 6.6287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7145000 WRITING COORDINATES TO DCD FILE MD.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 23.2779 70.8226 70.4177 70.8234 2.05833 -150.8 70.417 -150.801 -181.918 GPRESSURE: 7146000 -0.0658857 145.209 87.7097 69.3519 38.4343 -133.479 11.7453 -109.629 -105.851 PRESSAVG: 7146000 27.5994 -0.0891228 5.55011 -0.0890614 11.0945 -26.986 5.5501 -26.986 -33.4017 GPRESSAVG: 7146000 27.2845 0.105074 5.31986 0.0818167 11.1853 -27.1523 5.28034 -27.2687 -33.5317 TIMING: 7146000 CPU: 18579.2, 0.00258876/step Wall: 18579.2, 0.00258876/step, 2.05231 hours remaining, 211.679688 MB of memory in use. ENERGY: 7146000 628.7106 1816.5125 1748.3564 97.0186 -212500.9840 18223.2252 0.0000 0.0000 34370.6329 -155616.5278 298.0800 -189987.1607 -155519.6460 299.1727 -52.1938 -22.4941 560907.7242 1.7641 1.6460 PRESSURE: 7147000 146.414 111.571 -79.9627 111.569 155.728 110.574 -79.9636 110.572 -53.037 GPRESSURE: 7147000 178.064 9.30811 -123.666 92.1627 165.535 123.653 -12.8742 107.541 2.17776 PRESSAVG: 7147000 -12.2689 -0.972383 10.0587 -0.972397 -12.4823 7.749 10.0587 7.749 31.2904 GPRESSAVG: 7147000 -12.0674 -1.35585 10.4802 -1.08876 -12.6049 7.56899 10.0408 8.08944 31.1955 TIMING: 7147000 CPU: 18581.7, 0.00257842/step Wall: 18581.7, 0.00257842/step, 2.0434 hours remaining, 211.679688 MB of memory in use. ENERGY: 7147000 579.2100 1794.4747 1726.6452 106.9739 -212633.7384 18436.9441 0.0000 0.0000 34651.5610 -155337.9294 300.5163 -189989.4904 -155244.9228 299.1804 83.0350 115.2590 563114.8614 2.1797 2.1744 PRESSURE: 7148000 -75.6829 93.5717 159.682 93.5726 13.8201 32.636 159.681 32.6361 -54.9717 GPRESSURE: 7148000 -40.5249 156.547 133.954 115.181 74.2874 41.1232 182.798 152.341 -42.0214 PRESSAVG: 7148000 33.1093 -2.92203 1.75698 -2.92203 -8.92414 -9.70133 1.75701 -9.70134 -23.3076 GPRESSAVG: 7148000 32.9676 -3.17105 1.00317 -2.55443 -8.61206 -9.56295 1.91308 -10.0389 -23.4263 TIMING: 7148000 CPU: 18584.3, 0.00258043/step Wall: 18584.3, 0.00258043/step, 2.04428 hours remaining, 211.679688 MB of memory in use. ENERGY: 7148000 575.7851 1861.1429 1740.3616 114.1354 -212083.4133 18147.9991 0.0000 0.0000 34378.0783 -155265.9110 298.1445 -189643.9893 -155174.7508 299.4254 -38.9448 -2.7530 562849.3163 0.2925 0.3098 LDB: ============= START OF LOAD BALANCING ============== 18588.4 LDB: ============== END OF LOAD BALANCING =============== 18588.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18588.4 LDB: ============= START OF LOAD BALANCING ============== 18588.6 LDB: Largest compute 5842 load 0.026637 is 22.3% of average load 0.119219 LDB: Average compute 0.001326 is 1.1% of average load 0.119219 LDB: TIME 18588.6 LOAD: AVG 0.119219 MAX 0.166751 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 18588.6 LOAD: AVG 0.119219 MAX 0.166751 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 18588.6 LOAD: AVG 0.119219 MAX 0.166751 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 18588.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18588.6 PRESSURE: 7149000 -17.911 -51.5991 159.547 -51.6004 -108.769 70.5003 159.548 70.4993 -169.208 GPRESSURE: 7149000 65.2735 -9.80261 133.51 -72.5633 -97.9974 172.901 210.891 14.8527 -151.039 PRESSAVG: 7149000 -4.08788 0.926936 19.4198 0.926956 24.6858 8.19312 19.4198 8.19314 -13.6215 GPRESSAVG: 7149000 -3.99228 1.27638 19.3793 0.828409 24.6686 8.33247 19.6306 8.0712 -13.6945 TIMING: 7149000 CPU: 18586.9, 0.00259517/step Wall: 18586.9, 0.00259517/step, 2.05523 hours remaining, 210.273438 MB of memory in use. ENERGY: 7149000 582.6327 1767.8311 1752.7921 103.3205 -211999.1373 17989.1211 0.0000 0.0000 34550.5480 -155252.8918 299.6403 -189803.4398 -155160.8085 299.5795 -98.6293 -61.2545 562446.1960 2.3255 2.3273 PRESSURE: 7150000 -329.695 11.6615 -22.4683 11.6613 -22.0583 114.699 -22.4686 114.697 -81.2834 GPRESSURE: 7150000 -273.78 -12.5077 -86.8853 101.703 -10.9379 126.625 36.1394 28.9747 -53.1194 PRESSAVG: 7150000 44.536 17.525 -20.1827 17.5251 -19.7437 19.762 -20.1828 19.762 -31.78 GPRESSAVG: 7150000 44.527 17.5006 -19.9599 17.5232 -19.7929 20.0008 -20.2797 19.4622 -31.7183 TIMING: 7150000 CPU: 18589.5, 0.0025786/step Wall: 18589.5, 0.0025786/step, 2.04139 hours remaining, 210.273438 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: 7150000 618.7111 1716.1894 1724.6093 100.9603 -211965.7412 18204.3619 0.0000 0.0000 34462.4307 -155138.4784 298.8761 -189600.9091 -155044.8197 299.6413 -144.3454 -112.6126 564505.4030 -2.3292 -2.3281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7150000 WRITING COORDINATES TO DCD FILE MD.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 -139.084 10.3308 21.8048 10.3297 -180.327 62.4991 21.8042 62.4974 27.0958 GPRESSURE: 7151000 -122.328 -48.6444 59.6265 4.70505 -120.36 55.6149 43.7526 -14.9094 58.1833 PRESSAVG: 7151000 -22.6161 18.5425 9.23172 18.5424 -20.6462 13.5694 9.23171 13.5694 27.5758 GPRESSAVG: 7151000 -22.7792 18.9681 9.02546 18.2465 -20.7547 13.0488 9.26235 14.0036 27.4835 TIMING: 7151000 CPU: 18592.1, 0.00264121/step Wall: 18592.1, 0.00264121/step, 2.09022 hours remaining, 210.273438 MB of memory in use. ENERGY: 7151000 604.1233 1808.6648 1734.2300 98.6759 -212253.8869 18093.3656 0.0000 0.0000 34725.0826 -155189.7448 301.1539 -189914.8274 -155101.2031 299.7927 -97.4384 -61.5015 562530.7817 -5.2288 -5.3501 PRESSURE: 7152000 89.5687 46.3954 -137.664 46.3956 149.999 3.57557 -137.664 3.57387 -46.0133 GPRESSURE: 7152000 113.01 51.9114 -130.698 49.1779 180.606 -50.3105 -267.171 22.4097 0.31549 PRESSAVG: 7152000 -1.32471 7.73317 10.3584 7.73318 -23.6689 15.7004 10.3584 15.7004 43.3253 GPRESSAVG: 7152000 -1.04191 7.54133 10.4799 8.06829 -23.949 15.7763 10.0829 15.7288 43.3696 TIMING: 7152000 CPU: 18594.7, 0.00257196/step Wall: 18594.7, 0.00257196/step, 2.0347 hours remaining, 210.273438 MB of memory in use. ENERGY: 7152000 578.8297 1755.2403 1729.9435 105.8258 -212174.0448 18281.7991 0.0000 0.0000 34602.2374 -155120.1691 300.0885 -189722.4065 -155032.0444 299.7227 64.5181 97.9772 562982.1720 6.1105 6.1262 LDB: ============= START OF LOAD BALANCING ============== 18598.7 LDB: ============== END OF LOAD BALANCING =============== 18598.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18598.7 LDB: ============= START OF LOAD BALANCING ============== 18599 LDB: Largest compute 5842 load 0.026281 is 22.1% of average load 0.119144 LDB: Average compute 0.001336 is 1.1% of average load 0.119144 LDB: TIME 18599 LOAD: AVG 0.119144 MAX 0.162288 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 18599 LOAD: AVG 0.119144 MAX 0.162288 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 18599 LOAD: AVG 0.119144 MAX 0.162288 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 18599 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18599 PRESSURE: 7153000 -8.91697 -89.4846 71.2225 -89.4857 -208.18 -41.1668 71.2219 -41.1658 -116.422 GPRESSURE: 7153000 9.38742 -91.8972 62.4502 1.48887 -113.814 4.73678 135.881 -66.8452 -130.946 PRESSAVG: 7153000 17.6688 -1.52986 -7.66265 -1.52985 -17.6139 3.65642 -7.66265 3.65642 8.7541 GPRESSAVG: 7153000 17.7861 -1.64592 -7.74767 -1.19641 -17.4362 4.03 -7.5753 3.37804 8.69016 TIMING: 7153000 CPU: 18597.3, 0.00258753/step Wall: 18597.3, 0.00258753/step, 2.0463 hours remaining, 212.128906 MB of memory in use. ENERGY: 7153000 599.0326 1747.6508 1762.5884 96.4008 -212367.5818 18168.7631 0.0000 0.0000 34405.1101 -155588.0359 298.3790 -189993.1460 -155490.6846 299.1103 -111.1729 -78.4573 561762.7138 2.9363 3.0134 PRESSURE: 7154000 -118.256 108.968 49.1462 108.969 -157.943 138.738 49.1462 138.736 84.8389 GPRESSURE: 7154000 -67.9966 104.042 30.5721 102.587 -104.639 58.9088 88.9234 131.543 93.1876 PRESSAVG: 7154000 22.567 25.9979 -15.6389 25.9979 29.1351 -20.8774 -15.6389 -20.8774 -42.2847 GPRESSAVG: 7154000 22.3798 26.1822 -16.0046 25.3655 29.4865 -20.6808 -15.3324 -20.8902 -42.1788 TIMING: 7154000 CPU: 18599.9, 0.00257953/step Wall: 18599.9, 0.00257953/step, 2.03926 hours remaining, 212.199219 MB of memory in use. ENERGY: 7154000 591.0524 1794.7089 1710.4092 113.6280 -212855.3880 18261.6608 0.0000 0.0000 34662.2054 -155721.7231 300.6086 -190383.9285 -155624.6136 298.4535 -63.7869 -26.4827 561133.4568 3.1391 3.2292 PRESSURE: 7155000 -14.3439 4.99737 47.3824 4.9977 90.0078 107.786 47.3819 107.787 19.8016 GPRESSURE: 7155000 -13.7246 85.5791 10.1917 24.8917 151.989 150.489 151.607 46.5359 69.8934 PRESSAVG: 7155000 -8.79344 5.40064 0.545956 5.40065 -39.5128 -28.2284 0.545946 -28.2284 36.8167 GPRESSAVG: 7155000 -8.60586 4.64244 0.681515 6.1353 -40.0165 -28.8713 0.380774 -27.7213 37.0461 TIMING: 7155000 CPU: 18602.5, 0.00258131/step Wall: 18602.5, 0.00258131/step, 2.03995 hours remaining, 212.199219 MB of memory in use. ENERGY: 7155000 588.9979 1843.5419 1746.4570 103.8621 -212392.1952 18192.1302 0.0000 0.0000 34294.2704 -155622.9357 297.4177 -189917.2061 -155532.6162 298.3054 31.8219 69.3860 561772.6026 -3.8298 -3.8587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7155000 WRITING COORDINATES TO DCD FILE MD.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 94.4979 -41.6233 -9.66976 -41.6232 -77.7484 -14.0497 -9.66977 -14.0501 -4.53283 GPRESSURE: 7156000 132.717 -66.0855 -71.9158 -24.804 -28.0596 -117.201 -8.52528 77.3379 -4.27075 PRESSAVG: 7156000 1.54668 6.72586 24.6047 6.72585 -6.39133 2.61434 24.6047 2.61431 2.02103 GPRESSAVG: 7156000 1.40298 6.79287 25.1423 6.65203 -6.21742 3.06237 24.7581 2.37423 1.8656 TIMING: 7156000 CPU: 18606.5, 0.00403473/step Wall: 18606.5, 0.00403473/step, 3.18744 hours remaining, 212.199219 MB of memory in use. ENERGY: 7156000 586.2640 1795.3038 1711.4042 86.6360 -212226.5243 18453.1332 0.0000 0.0000 34318.4632 -155275.3198 297.6275 -189593.7830 -155178.3728 299.6584 4.0722 33.4623 564100.6697 -0.9412 -0.9829 LDB: ============= START OF LOAD BALANCING ============== 18610.5 LDB: ============== END OF LOAD BALANCING =============== 18610.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18610.5 LDB: ============= START OF LOAD BALANCING ============== 18610.8 LDB: Largest compute 5843 load 0.025153 is 21.1% of average load 0.119172 LDB: Average compute 0.001334 is 1.1% of average load 0.119172 LDB: TIME 18610.8 LOAD: AVG 0.119172 MAX 0.163816 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.961 MB LDB: TIME 18610.8 LOAD: AVG 0.119172 MAX 0.163816 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.961 MB LDB: TIME 18610.8 LOAD: AVG 0.119172 MAX 0.163816 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18610.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18610.8 PRESSURE: 7157000 88.3702 53.0158 -15.8822 53.0168 -76.0126 -5.87295 -15.8821 -5.87559 -18.1361 GPRESSURE: 7157000 127.399 64.421 7.20927 34.1276 -6.92262 -7.87972 10.3899 -93.5733 -36.0014 PRESSAVG: 7157000 -19.8484 10.6581 4.94301 10.6581 -26.0436 -11.61 4.94303 -11.61 37.6078 GPRESSAVG: 7157000 -19.5496 11.0576 4.7265 10.4168 -26.3852 -11.8058 5.15728 -11.628 37.7457 TIMING: 7157000 CPU: 18609.1, 0.00259975/step Wall: 18609.1, 0.00259975/step, 2.05308 hours remaining, 211.355469 MB of memory in use. ENERGY: 7157000 577.7419 1854.5226 1709.1841 108.0618 -211940.9715 18040.7373 0.0000 0.0000 34598.7984 -155051.9253 300.0587 -189650.7237 -154960.1800 299.4672 -1.9262 28.1582 561732.6478 -2.7614 -2.7297 PRESSURE: 7158000 73.8431 -121.605 33.9964 -121.606 91.2678 148.775 33.9964 148.776 -128.581 GPRESSURE: 7158000 94.1476 -98.9915 -19.6055 -114.435 104.904 191.827 -6.48001 96.8776 -71.006 PRESSAVG: 7158000 19.8333 -7.95777 8.26054 -7.95773 38.5154 -26.7996 8.26054 -26.7996 -32.9237 GPRESSAVG: 7158000 19.6504 -7.61044 8.34522 -8.14722 38.7066 -26.6914 8.20572 -26.1237 -32.8017 TIMING: 7158000 CPU: 18611.7, 0.00258278/step Wall: 18611.7, 0.00258278/step, 2.03896 hours remaining, 211.500000 MB of memory in use. ENERGY: 7158000 598.8150 1786.5058 1730.0643 103.5971 -212197.2702 18376.6836 0.0000 0.0000 34728.7185 -154872.8859 301.1855 -189601.6044 -154772.5555 300.1777 12.1765 42.6820 562824.7411 8.4750 8.5184 PRESSURE: 7159000 -139.419 -28.1058 -65.319 -28.105 -181.574 -20.0158 -65.319 -20.0144 4.17823 GPRESSURE: 7159000 -34.498 50.9321 -7.26137 -3.78444 -137.302 -104.521 -79.179 5.82861 -38.3036 PRESSAVG: 7159000 -10.4026 0.765291 11.8776 0.765322 7.34855 12.2971 11.8775 12.2971 -7.98204 GPRESSAVG: 7159000 -10.2838 0.680869 11.2024 0.47912 7.43895 12.552 12.2135 11.7174 -8.23377 TIMING: 7159000 CPU: 18614.2, 0.00257361/step Wall: 18614.2, 0.00257361/step, 2.031 hours remaining, 211.500000 MB of memory in use. ENERGY: 7159000 564.7123 1767.7576 1751.6271 98.0698 -211921.1665 17913.9808 0.0000 0.0000 34441.5714 -155383.4475 298.6952 -189825.0189 -155289.2592 299.7709 -105.6046 -70.0345 561241.8243 -3.6787 -3.6929 PRESSURE: 7160000 -121.483 59.0031 74.3103 59.0035 170.201 -72.9916 74.3103 -72.9921 152.013 GPRESSURE: 7160000 -106.752 42.0142 -15.3127 85.4704 228.697 -64.7719 149.278 -126.017 184.509 PRESSAVG: 7160000 1.69444 -13.6602 3.77751 -13.6602 -1.26476 9.23769 3.77753 9.23767 14.9412 GPRESSAVG: 7160000 1.78329 -13.8333 4.2497 -13.2036 -1.59587 9.12904 3.39339 9.53198 15.2439 TIMING: 7160000 CPU: 18616.8, 0.00257627/step Wall: 18616.8, 0.00257627/step, 2.03239 hours remaining, 211.500000 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: 7160000 577.4093 1785.8734 1739.2793 106.2752 -212357.6896 18389.5724 0.0000 0.0000 34276.3697 -155482.9103 297.2625 -189759.2801 -155391.3558 299.2982 66.9102 102.1515 560950.2979 5.1236 5.1438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7160000 WRITING COORDINATES TO DCD FILE MD.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 ============== 18620.9 LDB: ============== END OF LOAD BALANCING =============== 18620.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18620.9 LDB: ============= START OF LOAD BALANCING ============== 18621.1 LDB: Largest compute 5843 load 0.025479 is 21.4% of average load 0.119189 LDB: Average compute 0.001341 is 1.1% of average load 0.119189 LDB: TIME 18621.2 LOAD: AVG 0.119189 MAX 0.163611 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 18621.2 LOAD: AVG 0.119189 MAX 0.163611 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 18621.2 LOAD: AVG 0.119189 MAX 0.163611 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18621.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18621.2 PRESSURE: 7161000 30.0467 80.2596 -50.0143 80.2583 159.703 -30.021 -50.0141 -30.0211 185.536 GPRESSURE: 7161000 58.5401 150.511 -103.96 48.0966 185.805 10.8338 33.9356 -33.06 227.311 PRESSAVG: 7161000 -29.9923 37.4543 8.39857 37.4543 -2.75041 0.589186 8.39858 0.589196 38.4447 GPRESSAVG: 7161000 -30.2147 37.492 8.4096 37.143 -2.60474 0.499944 8.30388 0.357918 38.4605 TIMING: 7161000 CPU: 18619.4, 0.00261374/step Wall: 18619.4, 0.00261374/step, 2.06123 hours remaining, 211.355469 MB of memory in use. ENERGY: 7161000 591.2177 1775.2754 1749.2325 95.3076 -212603.9653 18450.7522 0.0000 0.0000 34623.3413 -155318.8386 300.2716 -189942.1799 -155226.3397 299.5115 125.0953 157.2186 561154.1172 1.9007 1.8803 PRESSURE: 7162000 -83.4023 -154.576 102.513 -154.574 -74.8743 -19.7453 102.513 -19.7466 -330.24 GPRESSURE: 7162000 -70.4192 -187.203 155.216 -128.929 3.57149 26.4683 97.5878 -66.294 -317.514 PRESSAVG: 7162000 64.9539 -18.8595 -11.4225 -18.8595 -59.2327 17.7911 -11.4224 17.791 -5.60119 GPRESSAVG: 7162000 65.3111 -18.9944 -11.423 -18.4772 -59.5526 17.6114 -11.8541 18.0342 -5.69309 TIMING: 7162000 CPU: 18622, 0.0025776/step Wall: 18622, 0.0025776/step, 2.03201 hours remaining, 211.558594 MB of memory in use. ENERGY: 7162000 600.4011 1804.9329 1757.5211 110.7751 -212191.7928 17943.4419 0.0000 0.0000 34557.2298 -155417.4909 299.6982 -189974.7208 -155324.8194 299.7644 -162.8389 -128.1204 561940.1572 0.0400 0.0218 PRESSURE: 7163000 -114.236 -85.5014 -16.8163 -85.5006 -122.023 15.342 -16.8171 15.3414 137.177 GPRESSURE: 7163000 -40.1043 -53.837 12.9789 -101.059 -107.634 -8.65212 -39.2721 -27.843 145.489 PRESSAVG: 7163000 -22.9043 -5.69632 -5.49268 -5.69634 -10.8578 37.0135 -5.49267 37.0135 41.4578 GPRESSAVG: 7163000 -23.0894 -5.49997 -5.35808 -5.53499 -10.518 37.0235 -5.29144 36.9994 41.3267 TIMING: 7163000 CPU: 18624.6, 0.00257251/step Wall: 18624.6, 0.00257251/step, 2.02728 hours remaining, 211.558594 MB of memory in use. ENERGY: 7163000 650.4753 1834.0425 1740.3225 95.7199 -212917.6192 18616.0076 0.0000 0.0000 34297.9612 -155683.0903 297.4497 -189981.0515 -155586.6629 299.2835 -33.0273 -0.7496 562638.2571 2.5653 2.5731 PRESSURE: 7164000 -88.859 -142.386 -33.7135 -142.387 -244.115 79.2984 -33.7149 79.2971 25.4772 GPRESSURE: 7164000 -37.7876 -127.237 -65.2618 -100.886 -218.509 165.9 -51.2801 97.3114 50.8835 PRESSAVG: 7164000 0.802267 15.2191 15.912 15.2191 -0.441467 7.002 15.9121 7.00204 7.15669 GPRESSAVG: 7164000 1.05321 15.3642 15.5848 14.8613 -0.531542 7.09732 16.0759 6.69032 6.98982 TIMING: 7164000 CPU: 18627.2, 0.00257196/step Wall: 18627.2, 0.00257196/step, 2.02613 hours remaining, 211.558594 MB of memory in use. ENERGY: 7164000 639.0900 1793.2705 1761.8161 95.9444 -212470.7074 18211.1930 0.0000 0.0000 34439.4522 -155529.9412 298.6768 -189969.3934 -155437.0334 298.7210 -102.4988 -68.4710 560968.5548 2.5058 2.5038 LDB: ============= START OF LOAD BALANCING ============== 18631.2 LDB: ============== END OF LOAD BALANCING =============== 18631.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18631.2 LDB: ============= START OF LOAD BALANCING ============== 18631.5 LDB: Largest compute 5843 load 0.026162 is 21.9% of average load 0.119265 LDB: Average compute 0.001339 is 1.1% of average load 0.119265 LDB: TIME 18631.5 LOAD: AVG 0.119265 MAX 0.163077 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.516 MB LDB: TIME 18631.5 LOAD: AVG 0.119265 MAX 0.163077 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: TIME 18631.5 LOAD: AVG 0.119265 MAX 0.163077 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: ============== END OF LOAD BALANCING =============== 18631.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18631.5 PRESSURE: 7165000 122.911 136.798 -22.9771 136.798 137.859 2.91775 -22.9767 2.91768 126.963 GPRESSURE: 7165000 186.775 139.22 95.4822 141.898 123.186 -2.20501 -104.823 -15.4779 175.251 PRESSAVG: 7165000 8.62804 -19.0123 23.6904 -19.0124 16.4753 15.9414 23.6904 15.9413 -17.9351 GPRESSAVG: 7165000 8.66512 -19.1678 23.5084 -18.904 16.3743 15.7125 23.8024 16.3145 -18.1577 TIMING: 7165000 CPU: 18629.7, 0.00258774/step Wall: 18629.7, 0.00258774/step, 2.03785 hours remaining, 210.777344 MB of memory in use. ENERGY: 7165000 576.7422 1799.0914 1734.8514 103.2436 -212790.2353 18437.3207 0.0000 0.0000 34419.3459 -155719.6402 298.5024 -190138.9860 -155626.4912 298.7247 129.2446 161.7370 560906.8552 2.3894 2.2939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7165000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7165000 WRITING COORDINATES TO RESTART FILE AT STEP 7165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7166000 -119.887 -16.9509 -12.198 -16.9514 -117.623 -131.506 -12.1987 -131.505 -267.995 GPRESSURE: 7166000 -71.8342 -17.5017 36.5211 -45.3351 -38.8945 -28.3676 -0.106773 -137.888 -284.322 PRESSAVG: 7166000 -6.68171 42.6793 3.55019 42.6793 22.2266 -6.9687 3.55017 -6.96869 -13.1926 GPRESSAVG: 7166000 -6.83374 42.3585 3.78927 42.6761 22.2382 -6.94978 3.34219 -7.19345 -13.0136 TIMING: 7166000 CPU: 18632.5, 0.00278544/step Wall: 18632.5, 0.00278544/step, 2.19276 hours remaining, 210.777344 MB of memory in use. ENERGY: 7166000 596.0482 1766.6293 1733.2543 105.6808 -212322.2723 18011.8064 0.0000 0.0000 34808.4705 -155300.3828 301.8771 -190108.8533 -155207.0061 298.6513 -168.5019 -131.6835 563347.0435 0.7841 0.7970 PRESSURE: 7167000 7.88368 -192.426 -93.9902 -192.425 -67.9281 -70.948 -93.9901 -70.9473 81.9872 GPRESSURE: 7167000 53.945 -136.811 -105.94 -234.365 -45.9933 -116.577 -9.96887 58.9002 91.9612 PRESSAVG: 7167000 33.6403 -7.67537 14.5783 -7.67537 -42.7428 22.0301 14.5783 22.0301 -8.7577 GPRESSAVG: 7167000 33.4206 -7.31471 14.3667 -7.95973 -42.8334 22.1867 14.571 22.0097 -8.74328 TIMING: 7167000 CPU: 18635.1, 0.002573/step Wall: 18635.1, 0.002573/step, 2.0248 hours remaining, 210.777344 MB of memory in use. ENERGY: 7167000 564.8614 1747.8135 1728.7421 96.8661 -212544.5846 18503.5569 0.0000 0.0000 34400.6897 -155502.0549 298.3406 -189902.7446 -155406.2139 298.9087 7.3143 33.3043 564271.1180 -5.9534 -6.0520 PRESSURE: 7168000 -29.7148 -30.9386 -83.8432 -30.9394 -528.364 -2.60116 -83.8424 -2.59948 69.232 GPRESSURE: 7168000 0.150572 -26.8117 -63.2951 -25.1447 -463.276 -11.1636 -87.5789 -53.6803 88.2691 PRESSAVG: 7168000 29.5556 7.41973 9.33467 7.41975 -6.55461 -9.89442 9.33469 -9.89438 -8.57086 GPRESSAVG: 7168000 29.5332 7.52142 9.47444 7.49937 -6.40326 -10.1724 9.31835 -9.78844 -8.73492 TIMING: 7168000 CPU: 18637.7, 0.00256684/step Wall: 18637.7, 0.00256684/step, 2.01925 hours remaining, 210.777344 MB of memory in use. ENERGY: 7168000 613.0521 1743.8665 1736.7530 111.9301 -212335.2276 18137.0797 0.0000 0.0000 34458.4822 -155534.0639 298.8418 -189992.5462 -155445.6408 298.0485 -162.9489 -124.9521 562430.3453 4.8100 4.7983 LDB: ============= START OF LOAD BALANCING ============== 18641.7 LDB: ============== END OF LOAD BALANCING =============== 18641.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18641.7 LDB: ============= START OF LOAD BALANCING ============== 18642 LDB: Largest compute 5843 load 0.025468 is 21.4% of average load 0.119223 LDB: Average compute 0.001341 is 1.1% of average load 0.119223 LDB: TIME 18642 LOAD: AVG 0.119223 MAX 0.16209 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.547 MB LDB: TIME 18642 LOAD: AVG 0.119223 MAX 0.16209 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 18642 LOAD: AVG 0.119223 MAX 0.16209 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18642 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18642 PRESSURE: 7169000 95.3908 -8.84238 124.779 -8.84267 -356.141 155.25 124.779 155.25 -72.8944 GPRESSURE: 7169000 148.1 -105.257 36.6447 -16.614 -286.579 138.036 154.658 151.843 -101.292 PRESSAVG: 7169000 12.8593 -0.978031 -0.877134 -0.978024 -20.3183 -3.26177 -0.877115 -3.26169 7.75863 GPRESSAVG: 7169000 12.8599 -1.1681 -1.01924 -1.11709 -20.3003 -3.22415 -0.809663 -3.26783 7.78214 TIMING: 7169000 CPU: 18640.3, 0.00258534/step Wall: 18640.3, 0.00258534/step, 2.03308 hours remaining, 212.187500 MB of memory in use. ENERGY: 7169000 606.1879 1764.0585 1740.3984 86.8753 -212120.4921 18121.1668 0.0000 0.0000 34398.7304 -155403.0748 298.3236 -189801.8052 -155313.5656 298.7084 -111.2147 -79.9235 563065.9753 0.0999 0.1139 PRESSURE: 7170000 -135.468 42.7586 -77.8811 42.7591 -73.2924 -180.562 -77.8807 -180.562 -90.8274 GPRESSURE: 7170000 -114.409 63.9182 -89.8978 6.58515 -29.92 -194.633 -109.293 -194.692 -48.7463 PRESSAVG: 7170000 -42.2274 -10.8019 -3.70132 -10.8018 11.9769 -19.8485 -3.7013 -19.8485 40.6146 GPRESSAVG: 7170000 -42.2481 -10.2843 -3.54753 -10.9844 11.7999 -19.5833 -3.68006 -19.6819 40.6508 TIMING: 7170000 CPU: 18642.8, 0.00256089/step Wall: 18642.8, 0.00256089/step, 2.01315 hours remaining, 212.257812 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: 7170000 620.6866 1767.2883 1731.3536 104.6297 -211789.0899 18133.7943 0.0000 0.0000 34413.4265 -155017.9109 298.4511 -189431.3374 -154921.4263 299.9845 -99.8627 -64.3585 564054.3365 3.4547 3.4009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7170000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7170000 WRITING COORDINATES TO RESTART FILE AT STEP 7170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7171000 136.603 80.2983 -54.3291 80.2981 -89.2801 -132.178 -54.3292 -132.179 206.717 GPRESSURE: 7171000 155.574 181.17 -21.8369 12.9913 -64.4349 -215.499 -32.4907 -138.113 253.718 PRESSAVG: 7171000 8.86489 -5.84724 -31.9611 -5.84727 -27.1346 -23.8709 -31.9611 -23.8709 15.0022 GPRESSAVG: 7171000 8.96661 -6.46432 -31.5605 -5.32541 -27.0563 -23.6867 -32.0834 -24.1533 14.9535 TIMING: 7171000 CPU: 18645.4, 0.00258478/step Wall: 18645.4, 0.00258478/step, 2.03121 hours remaining, 212.257812 MB of memory in use. ENERGY: 7171000 576.4095 1763.5223 1730.4407 89.3565 -212258.7580 18314.7400 0.0000 0.0000 34493.9933 -155290.2958 299.1498 -189784.2891 -155193.7856 299.5074 84.6799 114.9523 562430.5712 -1.0892 -1.0454 PRESSURE: 7172000 -132.791 -129.022 -70.7856 -129.022 8.29926 -57.4036 -70.7849 -57.4038 -172.042 GPRESSURE: 7172000 -80.0252 -53.3466 -54.2075 -233.084 22.5358 -119.988 -87.6889 -28.9779 -142.964 PRESSAVG: 7172000 12.8842 1.83789 -5.42834 1.83788 -6.12885 -7.2268 -5.42833 -7.22682 -31.2584 GPRESSAVG: 7172000 12.7827 2.14471 -5.92599 1.9456 -6.27548 -7.6632 -5.6853 -6.99294 -31.1801 TIMING: 7172000 CPU: 18648, 0.0025764/step Wall: 18648, 0.0025764/step, 2.02391 hours remaining, 212.257812 MB of memory in use. ENERGY: 7172000 631.9148 1772.1995 1771.0061 110.2000 -212215.1451 18094.4465 0.0000 0.0000 34573.6839 -155261.6944 299.8409 -189835.3783 -155171.1410 299.5428 -98.8445 -66.8178 561388.5709 -8.1677 -8.2243 LDB: ============= START OF LOAD BALANCING ============== 18652 LDB: ============== END OF LOAD BALANCING =============== 18652 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18652 LDB: ============= START OF LOAD BALANCING ============== 18652.3 LDB: Largest compute 5842 load 0.025106 is 21.1% of average load 0.119258 LDB: Average compute 0.001338 is 1.1% of average load 0.119258 LDB: TIME 18652.3 LOAD: AVG 0.119258 MAX 0.164861 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.73 MB LDB: TIME 18652.3 LOAD: AVG 0.119258 MAX 0.164861 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.938 MB LDB: TIME 18652.3 LOAD: AVG 0.119258 MAX 0.164861 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.938 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18652.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18652.3 PRESSURE: 7173000 27.4077 49.8844 -105.292 49.8842 -85.9857 62.8805 -105.292 62.8801 -286.356 GPRESSURE: 7173000 53.3925 80.5965 -88.6128 59.9119 -59.3025 -9.83858 -112.574 146.641 -239.638 PRESSAVG: 7173000 25.1538 27.0708 -1.73541 27.0708 9.71679 13.4103 -1.73538 13.4103 -17.2331 GPRESSAVG: 7173000 25.1804 27.1287 -1.26883 27.0409 9.57742 13.4863 -1.41133 13.5721 -17.2941 TIMING: 7173000 CPU: 18650.6, 0.00258796/step Wall: 18650.6, 0.00258796/step, 2.03226 hours remaining, 210.914062 MB of memory in use. ENERGY: 7173000 604.5414 1831.3699 1732.3456 106.5531 -212294.6657 18122.1122 0.0000 0.0000 34488.4699 -155409.2736 299.1019 -189897.7435 -155313.0440 299.1205 -114.9781 -81.8493 559969.0678 5.8792 5.8212 PRESSURE: 7174000 167.769 14.2507 147.878 14.2508 -77.57 -25.6524 147.88 -25.6511 76.4946 GPRESSURE: 7174000 244.367 -16.4059 197.543 50.9017 -7.50807 -90.6829 168.421 28.932 29.7531 PRESSAVG: 7174000 -10.009 -24.2411 11.0968 -24.2411 29.8072 21.2706 11.0968 21.2706 11.4137 GPRESSAVG: 7174000 -9.87204 -24.4072 10.4114 -24.0958 29.9189 21.2358 11.1184 21.4037 11.204 TIMING: 7174000 CPU: 18653.1, 0.00256681/step Wall: 18653.1, 0.00256681/step, 2.01495 hours remaining, 210.914062 MB of memory in use. ENERGY: 7174000 606.5153 1760.1409 1741.3849 103.1687 -212722.5727 18543.8106 0.0000 0.0000 34382.9482 -155584.6041 298.1868 -189967.5523 -155493.8229 299.0605 55.5645 88.8707 561431.4769 10.4040 10.4169 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7175000 WRITING COORDINATES TO RESTART FILE AT STEP 7175000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7175000 106.711 -50.403 -104.287 -50.4033 -252.808 -165.028 -104.287 -165.028 -114.689 GPRESSURE: 7175000 88.8211 15.7638 -27.9013 -157.1 -191.823 -180.38 -227.381 -103.297 -77.3021 PRESSAVG: 7175000 -10.1218 1.97835 3.29675 1.97836 17.5828 -8.58027 3.29675 -8.58029 -13.3623 GPRESSAVG: 7175000 -10.206 2.14761 4.03318 1.71421 17.1618 -8.64162 3.31613 -8.83548 -13.1215 TIMING: 7175000 CPU: 18655.7, 0.00259087/step Wall: 18655.7, 0.00259087/step, 2.03311 hours remaining, 210.914062 MB of memory in use. ENERGY: 7175000 612.1792 1817.3480 1736.9594 100.6420 -212883.0059 18266.7308 0.0000 0.0000 34609.9320 -155739.2146 300.1553 -190349.1466 -155639.9444 298.4099 -86.9285 -60.1014 561232.7019 -1.9671 -2.0552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7175000 WRITING VELOCITIES TO RESTART FILE AT STEP 7175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7176000 2.99652 0.85857 69.6664 0.85931 -157.178 -48.1395 69.6675 -48.1399 -101.12 GPRESSURE: 7176000 34.7455 62.0675 141.942 -0.348309 -93.9356 26.4137 74.6926 -20.3946 -95.4896 PRESSAVG: 7176000 1.26 -0.498524 25.8438 -0.498573 14.429 -11.8032 25.8438 -11.8032 -5.96582 GPRESSAVG: 7176000 1.10509 -0.529358 25.833 0.00640603 14.8355 -11.487 25.7858 -11.9794 -6.21936 TIMING: 7176000 CPU: 18658.3, 0.00259476/step Wall: 18658.3, 0.00259476/step, 2.03545 hours remaining, 210.914062 MB of memory in use. ENERGY: 7176000 577.2383 1766.7199 1731.0203 107.1966 -212246.1228 18127.0681 0.0000 0.0000 34507.5020 -155429.3775 299.2670 -189936.8795 -155330.2262 298.2632 -85.1006 -51.5599 563162.1488 3.2411 3.2404 LDB: ============= START OF LOAD BALANCING ============== 18662.4 LDB: ============== END OF LOAD BALANCING =============== 18662.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18662.4 LDB: ============= START OF LOAD BALANCING ============== 18662.6 LDB: Largest compute 5843 load 0.024316 is 20.4% of average load 0.119220 LDB: Average compute 0.001337 is 1.1% of average load 0.119220 LDB: TIME 18662.6 LOAD: AVG 0.11922 MAX 0.16265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.098 MB LDB: TIME 18662.6 LOAD: AVG 0.11922 MAX 0.16265 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: TIME 18662.6 LOAD: AVG 0.11922 MAX 0.16265 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18662.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18662.6 PRESSURE: 7177000 64.3002 -98.1 -40.6272 -98.1003 23.8539 -242.14 -40.6265 -242.141 -36.1085 GPRESSURE: 7177000 154.381 7.82926 48.7159 -190.97 43.2363 -313.417 -15.9495 -162.771 -56.8579 PRESSAVG: 7177000 -11.105 -19.6191 -10.306 -19.6191 -40.9447 -7.72087 -10.306 -7.72082 41.1632 GPRESSAVG: 7177000 -11.0736 -19.917 -10.5802 -19.3767 -40.9952 -8.01852 -10.1564 -7.70291 41.5235 TIMING: 7177000 CPU: 18660.9, 0.00258578/step Wall: 18660.9, 0.00258578/step, 2.02768 hours remaining, 210.074219 MB of memory in use. ENERGY: 7177000 567.6796 1783.1380 1747.8501 99.9219 -212702.1382 18382.6791 0.0000 0.0000 34411.3095 -155709.5598 298.4327 -190120.8694 -155623.2695 298.6170 17.3485 46.9200 560027.0529 -3.6288 -3.5151 PRESSURE: 7178000 2.37075 49.7212 81.8968 49.7198 -34.2394 -141.079 81.8962 -141.081 -94.0151 GPRESSURE: 7178000 42.4098 18.8116 105.866 60.552 -47.5486 -109.147 58.5245 -206.927 -21.6654 PRESSAVG: 7178000 -8.13657 12.8871 -1.03918 12.8871 21.9773 -11.11 -1.0392 -11.11 -8.27589 GPRESSAVG: 7178000 -8.23139 13.2854 -1.03665 12.4484 22.0282 -11.3162 -1.05558 -10.5319 -8.2811 TIMING: 7178000 CPU: 18663.5, 0.00258414/step Wall: 18663.5, 0.00258414/step, 2.02568 hours remaining, 210.074219 MB of memory in use. ENERGY: 7178000 570.2150 1770.4399 1759.5125 102.4363 -212845.9971 18373.1368 0.0000 0.0000 34534.7495 -155735.5072 299.5033 -190270.2567 -155635.2669 298.5380 -41.9612 -8.9347 561000.6671 1.8550 1.8386 PRESSURE: 7179000 -243.003 -20.6266 -94.2626 -20.6275 -8.0152 -130.59 -94.2618 -130.59 78.4775 GPRESSURE: 7179000 -181.731 -73.9409 9.11287 51.2687 31.6086 -126.496 -48.1556 -101.872 79.0326 PRESSAVG: 7179000 -14.9898 7.80743 -1.86524 7.80744 34.8017 -1.55225 -1.86526 -1.5522 -7.44018 GPRESSAVG: 7179000 -14.6484 7.96531 -1.77224 7.55917 34.7079 -1.44358 -2.14781 -1.58656 -7.41227 TIMING: 7179000 CPU: 18666.1, 0.00258051/step Wall: 18666.1, 0.00258051/step, 2.02211 hours remaining, 210.074219 MB of memory in use. ENERGY: 7179000 614.2662 1774.0482 1741.5260 92.2960 -212583.6512 18435.0296 0.0000 0.0000 34240.0642 -155686.4210 296.9476 -189926.4852 -155600.8849 298.2633 -57.5134 -23.6965 562587.0708 4.1239 4.2158 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7180000 WRITING COORDINATES TO RESTART FILE AT STEP 7180000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7180000 243.346 36.8109 98.6542 36.809 245.236 64.645 98.6533 64.644 130.292 GPRESSURE: 7180000 266.097 21.1902 135.355 104.383 233.633 98.9083 76.6116 3.29636 208.276 PRESSAVG: 7180000 14.7044 27.4669 14.9059 27.4668 -2.23208 8.57905 14.9059 8.57909 -6.64665 GPRESSAVG: 7180000 14.7908 27.2175 15.1381 27.9728 -1.87274 8.8115 14.9176 8.01138 -6.70757 TIMING: 7180000 CPU: 18668.7, 0.00264603/step Wall: 18668.7, 0.00264603/step, 2.07272 hours remaining, 210.199219 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: 7180000 596.3046 1777.2033 1727.4546 112.4590 -213231.7815 18674.3642 0.0000 0.0000 34652.6779 -155691.3179 300.5260 -190343.9958 -155599.2058 298.4277 206.2913 236.0021 560401.3876 1.9419 2.0702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7180000 WRITING VELOCITIES TO RESTART FILE AT STEP 7180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18672.8 LDB: ============== END OF LOAD BALANCING =============== 18672.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18672.8 LDB: ============= START OF LOAD BALANCING ============== 18673 LDB: Largest compute 5843 load 0.024586 is 20.6% of average load 0.119149 LDB: Average compute 0.001336 is 1.1% of average load 0.119149 LDB: TIME 18673 LOAD: AVG 0.119149 MAX 0.16743 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.766 MB LDB: TIME 18673 LOAD: AVG 0.119149 MAX 0.16743 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.766 MB LDB: TIME 18673 LOAD: AVG 0.119149 MAX 0.16743 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.766 MB LDB: ============== END OF LOAD BALANCING =============== 18673 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18673 PRESSURE: 7181000 -36.691 -97.9356 136.374 -97.9359 -161.556 164.14 136.375 164.14 -25.9794 GPRESSURE: 7181000 -8.05945 -112.185 107.993 -116.156 -102.963 171.682 197.689 133.673 -21.1765 PRESSAVG: 7181000 -14.8722 -6.59364 7.26169 -6.59368 25.7969 -19.79 7.26172 -19.7901 -4.08883 GPRESSAVG: 7181000 -14.6256 -6.61532 6.35695 -6.67179 25.5981 -19.7456 8.23232 -19.5483 -4.08007 TIMING: 7181000 CPU: 18671.3, 0.00260367/step Wall: 18671.3, 0.00260367/step, 2.03882 hours remaining, 210.074219 MB of memory in use. ENERGY: 7181000 607.3922 1791.8423 1717.7637 91.7700 -212391.6014 18302.1384 0.0000 0.0000 34413.6641 -155467.0308 298.4531 -189880.6949 -155376.4538 298.9653 -74.7423 -44.0663 562412.4854 2.2786 2.2975 PRESSURE: 7182000 -60.9397 -100.001 -8.19345 -100.002 -139.659 102.187 -8.19275 102.188 85.8316 GPRESSURE: 7182000 -6.94482 -97.0167 -69.4415 -12.7964 -99.0303 144.095 6.60656 41.7598 103.442 PRESSAVG: 7182000 -3.20069 2.36345 17.1573 2.36344 -23.675 -12.0256 17.1573 -12.0256 40.114 GPRESSAVG: 7182000 -3.11714 2.62725 17.5603 2.2639 -23.7961 -12.3252 16.2733 -11.8626 40.1191 TIMING: 7182000 CPU: 18673.9, 0.00258092/step Wall: 18673.9, 0.00258092/step, 2.02029 hours remaining, 210.074219 MB of memory in use. ENERGY: 7182000 581.4844 1794.6376 1714.8104 105.4546 -212254.4775 18244.0250 0.0000 0.0000 34487.8666 -155326.1990 299.0967 -189814.0655 -155233.7226 299.2765 -38.2558 -0.8445 562654.7664 4.4128 4.4020 PRESSURE: 7183000 -91.739 133.459 34.9645 133.459 -55.4845 130.482 34.967 130.482 125.985 GPRESSURE: 7183000 -99.9542 193.738 111.101 44.4049 65.0551 127.259 -62.3531 116.619 105.256 PRESSAVG: 7183000 25.9425 9.35633 13.2601 9.35632 -37.7391 8.18006 13.2601 8.18005 4.14 GPRESSAVG: 7183000 25.8632 9.23265 13.1006 9.23131 -37.6506 8.45952 13.1786 7.8604 4.04919 TIMING: 7183000 CPU: 18676.5, 0.00256783/step Wall: 18676.5, 0.00256783/step, 2.00932 hours remaining, 210.074219 MB of memory in use. ENERGY: 7183000 607.6841 1745.0971 1753.0039 93.3720 -212221.5521 18263.2525 0.0000 0.0000 34529.2851 -155229.8573 299.4559 -189759.1424 -155124.7116 299.1221 -7.0794 23.4524 562877.9918 -2.5522 -2.5794 PRESSURE: 7184000 -116.705 94.6711 -164.947 94.6715 -173.7 -61.0482 -164.947 -61.0476 -208.976 GPRESSURE: 7184000 -70.5539 49.7201 -186.248 206.189 -212.144 -26.9676 -218.848 -115.783 -121.237 PRESSAVG: 7184000 -24.4125 35.3083 21.8979 35.3083 8.34472 11.7011 21.8979 11.7011 10.1954 GPRESSAVG: 7184000 -24.3521 35.4469 22.2686 35.0737 7.88778 11.7141 21.9723 11.8097 10.4102 TIMING: 7184000 CPU: 18679, 0.00257786/step Wall: 18679, 0.00257786/step, 2.01646 hours remaining, 210.074219 MB of memory in use. ENERGY: 7184000 620.0142 1785.2675 1733.8049 107.2112 -211923.6827 17828.6290 0.0000 0.0000 34558.3087 -155290.4473 299.7076 -189848.7559 -155200.6562 299.5885 -166.4605 -134.6451 561078.2016 -1.9575 -2.0181 LDB: ============= START OF LOAD BALANCING ============== 18683.1 LDB: ============== END OF LOAD BALANCING =============== 18683.1 LDB: =============== DONE WITH MIGRATION ================ 18683.1 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18683.4 LDB: Largest compute 5843 load 0.024077 is 20.2% of average load 0.119132 LDB: Average compute 0.001339 is 1.1% of average load 0.119132 LDB: TIME 18683.4 LOAD: AVG 0.119132 MAX 0.166095 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.641 MB LDB: TIME 18683.4 LOAD: AVG 0.119132 MAX 0.166095 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.844 MB LDB: TIME 18683.4 LOAD: AVG 0.119132 MAX 0.166095 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.844 MB LDB: ============== END OF LOAD BALANCING =============== 18683.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18683.4 PRESSURE: 7185000 -11.2582 78.92 -197.575 78.9195 -119.59 26.6372 -197.575 26.636 -56.8104 GPRESSURE: 7185000 11.725 68.9457 -216.456 0.897408 -55.7997 9.06036 -140.062 -15.4828 -51.8369 PRESSAVG: 7185000 19.807 30.7173 8.52372 30.7173 -1.70086 9.34057 8.52376 9.34054 -8.76677 GPRESSAVG: 7185000 20.109 30.7911 7.76845 31.0064 -1.86584 9.56327 8.64621 9.53247 -9.04033 TIMING: 7185000 CPU: 18681.6, 0.00259742/step Wall: 18681.6, 0.00259742/step, 2.03104 hours remaining, 212.128906 MB of memory in use. ENERGY: 7185000 620.5781 1807.4890 1716.8466 106.1048 -212611.4699 18267.8716 0.0000 0.0000 34563.6420 -155528.9377 299.7538 -190092.5798 -155420.4459 299.3219 -62.5529 -31.9705 562201.7437 3.1131 3.0676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7185000 WRITING COORDINATES TO DCD FILE MD.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 303.137 91.9716 189.811 91.9708 81.8417 124.236 189.811 124.236 19.218 GPRESSURE: 7186000 328.59 93.5996 245.983 146.316 75.9137 167.544 222.181 34.6944 116.927 PRESSAVG: 7186000 -12.3584 15.1246 24.6197 15.1246 20.6946 5.71885 24.6196 5.71881 -13.0119 GPRESSAVG: 7186000 -12.2253 15.0666 24.8489 15.0132 20.6056 5.86026 24.3162 5.22881 -13.1648 TIMING: 7186000 CPU: 18684.2, 0.00259266/step Wall: 18684.2, 0.00259266/step, 2.0266 hours remaining, 212.328125 MB of memory in use. ENERGY: 7186000 560.4164 1832.9994 1743.7057 99.3220 -212864.7993 18510.3559 0.0000 0.0000 34592.2338 -155525.7662 300.0018 -190118.0000 -155434.9212 298.6722 134.7324 173.8100 560095.5517 -1.5586 -1.5948 PRESSURE: 7187000 -78.6166 55.0111 54.8732 55.0104 32.6283 200.455 54.874 200.455 -151.543 GPRESSURE: 7187000 -70.3776 98.8393 59.8797 23.4759 84.1012 190.164 58.3323 137.053 -105.174 PRESSAVG: 7187000 -36.3181 -18.7049 -0.32271 -18.7048 1.23176 -8.45725 -0.322711 -8.45726 33.0431 GPRESSAVG: 7187000 -36.2941 -18.0995 -0.646555 -18.5159 1.16634 -8.52561 -0.100741 -7.86588 32.9812 TIMING: 7187000 CPU: 18686.8, 0.00256928/step Wall: 18686.8, 0.00256928/step, 2.0076 hours remaining, 212.328125 MB of memory in use. ENERGY: 7187000 589.2315 1740.3384 1768.2694 107.0472 -212421.1046 18336.3326 0.0000 0.0000 34513.6443 -155366.2413 299.3202 -189879.8857 -155269.9539 298.8180 -65.8439 -30.4834 564065.7179 -0.6811 -0.7155 PRESSURE: 7188000 -98.331 66.2038 -38.1714 66.2041 -299.55 -40.6203 -38.1705 -40.621 -210.145 GPRESSURE: 7188000 -97.7974 124.873 -120.043 33.754 -215.971 -50.0964 -66.8484 -42.8623 -200.677 PRESSAVG: 7188000 20.1381 21.2677 10.5782 21.2677 0.557158 -14.3734 10.5782 -14.3734 2.84148 GPRESSAVG: 7188000 20.1411 20.8517 10.981 21.3345 0.851242 -14.565 10.2811 -14.3052 2.65715 TIMING: 7188000 CPU: 18689.4, 0.00256588/step Wall: 18689.4, 0.00256588/step, 2.00424 hours remaining, 212.328125 MB of memory in use. ENERGY: 7188000 639.0700 1746.9481 1720.4234 100.5703 -212465.7996 18237.9292 0.0000 0.0000 34156.7628 -155864.0958 296.2252 -190020.8586 -155761.7889 298.3450 -202.6756 -171.4820 562271.5177 7.8456 7.8832 LDB: ============= START OF LOAD BALANCING ============== 18693.4 LDB: ============== END OF LOAD BALANCING =============== 18693.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18693.4 LDB: ============= START OF LOAD BALANCING ============== 18693.7 LDB: Largest compute 5843 load 0.023911 is 20.1% of average load 0.119182 LDB: Average compute 0.001339 is 1.1% of average load 0.119182 LDB: TIME 18693.7 LOAD: AVG 0.119182 MAX 0.165544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.578 MB LDB: TIME 18693.7 LOAD: AVG 0.119182 MAX 0.165544 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.648 MB LDB: TIME 18693.7 LOAD: AVG 0.119182 MAX 0.165544 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.648 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18693.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18693.7 PRESSURE: 7189000 -62.2175 -63.9328 -144.277 -63.9331 82.2658 -63.6913 -144.277 -63.6902 150.919 GPRESSURE: 7189000 11.7378 -66.7497 -93.3143 -78.4752 133.675 -9.31339 -58.9384 -82.961 136.04 PRESSAVG: 7189000 10.2036 -5.45364 5.82333 -5.45363 -5.87164 -23.5528 5.82334 -23.5528 -6.07113 GPRESSAVG: 7189000 10.24 -5.38704 5.43254 -5.61624 -6.0299 -23.1149 5.59304 -23.908 -5.78186 TIMING: 7189000 CPU: 18692, 0.00258749/step Wall: 18692, 0.00258749/step, 2.0204 hours remaining, 210.070312 MB of memory in use. ENERGY: 7189000 606.1004 1782.3124 1743.8611 96.4496 -212511.4308 18395.6496 0.0000 0.0000 34392.7494 -155494.3083 298.2718 -189887.0577 -155396.6731 298.5089 56.9890 93.8177 560850.6793 -0.5797 -0.5239 PRESSURE: 7190000 100.436 -41.0869 25.1751 -41.0872 -43.1401 -104.816 25.1746 -104.815 -48.257 GPRESSURE: 7190000 81.5781 -90.0563 16.1041 57.2146 -22.9127 -61.4459 52.8522 -144.385 62.0548 PRESSAVG: 7190000 0.143447 -45.0935 1.4539 -45.0935 -20.2052 -36.0317 1.4539 -36.0317 8.19652 GPRESSAVG: 7190000 0.210523 -44.6552 1.81407 -45.3268 -19.9874 -36.3636 1.29928 -35.7366 7.80356 TIMING: 7190000 CPU: 18694.5, 0.00257451/step Wall: 18694.5, 0.00257451/step, 2.00955 hours remaining, 210.070312 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: 7190000 630.5040 1763.5980 1716.3537 99.8075 -212267.1332 18279.5618 0.0000 0.0000 34539.0955 -155238.2127 299.5409 -189777.3082 -155149.7136 299.0456 3.0128 40.2400 562346.4504 -3.9551 -3.9911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7190000 WRITING VELOCITIES TO RESTART FILE AT STEP 7190000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7190000 WRITING COORDINATES TO RESTART FILE AT STEP 7190000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7191000 -354.158 -2.06927 54.9361 -2.07025 -184.141 -293.538 54.9362 -293.536 -104.512 GPRESSURE: 7191000 -279.544 -19.8671 73.7368 1.2146 -175.309 -257.264 15.2353 -214.73 -101.425 PRESSAVG: 7191000 29.341 -4.36732 -10.5061 -4.36733 -39.8467 -37.2773 -10.5061 -37.2772 25.2325 GPRESSAVG: 7191000 29.4493 -4.77049 -10.4702 -4.56508 -39.9455 -36.9259 -10.5896 -37.5826 25.1839 TIMING: 7191000 CPU: 18697.1, 0.00258256/step Wall: 18697.1, 0.00258256/step, 2.01512 hours remaining, 210.070312 MB of memory in use. ENERGY: 7191000 619.4849 1805.9434 1732.3612 112.9936 -212233.2395 17944.1273 0.0000 0.0000 34654.7611 -155363.5680 300.5441 -190018.3291 -155268.4533 299.4769 -214.2707 -185.4261 560134.0759 4.9089 4.8959 PRESSURE: 7192000 -140.406 84.7609 -39.0978 84.7604 74.6164 79.6989 -39.0978 79.6971 86.0849 GPRESSURE: 7192000 -75.5006 85.3559 -41.562 96.6607 90.1213 17.049 -116.585 125.681 100.047 PRESSAVG: 7192000 -0.557801 -14.3876 -38.49 -14.3876 -18.471 -17.0975 -38.49 -17.0975 13.34 GPRESSAVG: 7192000 -0.748033 -14.9603 -38.6243 -13.345 -18.6706 -17.0613 -37.7871 -17.0795 13.7115 TIMING: 7192000 CPU: 18699.7, 0.00257353/step Wall: 18699.7, 0.00257353/step, 2.00735 hours remaining, 210.070312 MB of memory in use. ENERGY: 7192000 625.4880 1754.1383 1746.5999 109.0939 -212499.4564 18417.8136 0.0000 0.0000 34812.2336 -155034.0891 301.9097 -189846.3227 -154941.9777 300.1279 6.7653 38.2225 561729.7748 -1.8963 -1.9024 LDB: ============= START OF LOAD BALANCING ============== 18703.7 LDB: ============== END OF LOAD BALANCING =============== 18703.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18703.7 LDB: ============= START OF LOAD BALANCING ============== 18704 LDB: Largest compute 5843 load 0.024629 is 20.7% of average load 0.119135 LDB: Average compute 0.001339 is 1.1% of average load 0.119135 LDB: TIME 18704 LOAD: AVG 0.119135 MAX 0.165035 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 18704 LOAD: AVG 0.119135 MAX 0.165035 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 18704 LOAD: AVG 0.119135 MAX 0.165035 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 18704 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18704 PRESSURE: 7193000 -205.429 161.806 -78.9172 161.806 -199.857 169.322 -78.9159 169.322 -113.72 GPRESSURE: 7193000 -159.157 178.125 -152.014 160.626 -149.748 147.624 -79.1224 253.221 -109.881 PRESSAVG: 7193000 12.3389 -3.18883 -23.0852 -3.1888 -4.60145 24.8414 -23.0851 24.8414 8.81871 GPRESSAVG: 7193000 12.5618 -2.19684 -23.1741 -4.03201 -4.62367 24.9172 -23.1693 24.9166 8.73302 TIMING: 7193000 CPU: 18702.3, 0.00259211/step Wall: 18702.3, 0.00259211/step, 2.02113 hours remaining, 211.613281 MB of memory in use. ENERGY: 7193000 640.0202 1805.5252 1741.6682 99.8412 -211595.7269 17975.0626 0.0000 0.0000 34741.5323 -154592.0772 301.2966 -189333.6095 -154499.2428 300.4027 -173.0021 -139.5954 563476.2611 5.5187 5.5570 PRESSURE: 7194000 -186.551 -214.224 -4.62197 -214.224 142.604 145.109 -4.62112 145.107 -198.111 GPRESSURE: 7194000 -155.93 -248.36 24.1798 -178.437 139.762 62.8763 -28.3403 162.539 -127.743 PRESSAVG: 7194000 7.56924 10.1705 32.1384 10.1705 -24.3833 3.64775 32.1384 3.64779 40.1645 GPRESSAVG: 7194000 7.59976 9.93994 32.4252 10.4451 -24.1339 3.3359 31.8983 3.85744 39.9887 TIMING: 7194000 CPU: 18704.9, 0.00256624/step Wall: 18704.9, 0.00256624/step, 2.00024 hours remaining, 211.613281 MB of memory in use. ENERGY: 7194000 606.9309 1791.0923 1732.9973 96.2243 -211567.0644 18100.6806 0.0000 0.0000 34510.7095 -154728.4295 299.2948 -189239.1389 -154634.1796 301.7283 -80.6861 -47.9703 562722.1969 7.7835 7.8182 PRESSURE: 7195000 -282.074 34.2615 -47.2639 34.262 -223.695 -148.016 -47.2646 -148.016 -179.333 GPRESSURE: 7195000 -295.281 -30.6956 -82.4229 91.2125 -159.391 -217.856 -19.8971 -107.954 -140.497 PRESSAVG: 7195000 -9.32747 21.677 5.08258 21.677 -3.15914 -14.6316 5.08255 -14.6315 15.6111 GPRESSAVG: 7195000 -9.47289 21.1436 4.97932 21.7992 -3.16951 -14.4162 5.10645 -14.8863 15.5876 TIMING: 7195000 CPU: 18707.4, 0.00257106/step Wall: 18707.4, 0.00257106/step, 2.00328 hours remaining, 211.613281 MB of memory in use. ENERGY: 7195000 601.9023 1842.0551 1713.5747 99.5648 -212192.6428 17961.6686 0.0000 0.0000 34448.3334 -155525.5439 298.7538 -189973.8773 -155425.2650 299.9993 -228.3672 -198.3898 561766.4856 1.0415 0.9817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7195000 WRITING COORDINATES TO DCD FILE MD.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 185.685 -177.154 188.388 -177.155 -29.3567 -7.39088 188.389 -7.3915 -4.34753 GPRESSURE: 7196000 213.788 -128.962 208.211 -254.188 2.72409 -27.4909 118.035 -3.02569 32.4582 PRESSAVG: 7196000 44.9183 10.3997 -8.05099 10.3997 -36.0697 -4.61466 -8.051 -4.61469 1.51845 GPRESSAVG: 7196000 44.7266 10.8771 -8.04969 10.338 -36.0893 -4.96426 -7.95343 -4.38731 1.71247 TIMING: 7196000 CPU: 18711.2, 0.00378091/step Wall: 18711.2, 0.00378091/step, 2.94491 hours remaining, 211.613281 MB of memory in use. ENERGY: 7196000 617.8965 1813.2292 1712.7059 106.1540 -212849.4043 18456.7082 0.0000 0.0000 34661.1713 -155481.5392 300.5997 -190142.7105 -155393.5162 298.9376 50.6602 82.9901 561763.8077 3.4557 3.4499 LDB: ============= START OF LOAD BALANCING ============== 18715.2 LDB: ============== END OF LOAD BALANCING =============== 18715.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18715.2 LDB: ============= START OF LOAD BALANCING ============== 18715.5 LDB: Largest compute 5842 load 0.023938 is 20.1% of average load 0.119142 LDB: Average compute 0.001337 is 1.1% of average load 0.119142 LDB: TIME 18715.5 LOAD: AVG 0.119142 MAX 0.167175 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.156 MB LDB: TIME 18715.5 LOAD: AVG 0.119142 MAX 0.167175 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: TIME 18715.5 LOAD: AVG 0.119142 MAX 0.167175 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18715.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18715.5 PRESSURE: 7197000 -25.7117 -45.9076 33.4947 -45.9081 -129.346 -108.693 33.4951 -108.694 -162.382 GPRESSURE: 7197000 16.9532 -24.2768 -39.4724 -154.779 -72.017 -76.2353 88.458 -146.757 -158.465 PRESSAVG: 7197000 -9.00989 -5.14485 -13.1512 -5.14485 -11.6848 -8.35309 -13.1512 -8.35308 10.3704 GPRESSAVG: 7197000 -8.56385 -5.24287 -13.0769 -5.26135 -11.8404 -8.07918 -13.2099 -8.38314 10.0678 TIMING: 7197000 CPU: 18713.8, 0.00258783/step Wall: 18713.8, 0.00258783/step, 2.01491 hours remaining, 212.445312 MB of memory in use. ENERGY: 7197000 577.7830 1711.7391 1749.1819 99.2499 -212365.1691 18196.1748 0.0000 0.0000 34578.1019 -155452.9385 299.8792 -190031.0404 -155356.4702 299.1716 -105.8130 -71.1762 563888.5481 -3.4415 -3.4455 PRESSURE: 7198000 7.6947 -111.265 58.7497 -111.266 181.355 -59.5174 58.7486 -59.518 -7.33493 GPRESSURE: 7198000 14.7606 -21.4546 -11.3461 -199.573 220.571 -67.1657 59.564 -22.875 51.935 PRESSAVG: 7198000 -5.51215 3.39677 28.5276 3.39678 -9.38866 -21.0195 28.5276 -21.0196 5.01195 GPRESSAVG: 7198000 -5.84181 3.46607 28.672 3.26159 -9.31607 -21.5251 28.646 -20.7812 5.20836 TIMING: 7198000 CPU: 18716.4, 0.00257062/step Wall: 18716.4, 0.00257062/step, 2.0008 hours remaining, 212.445312 MB of memory in use. ENERGY: 7198000 594.7420 1848.1500 1735.6729 102.5429 -212096.4560 18242.3774 0.0000 0.0000 34470.6567 -155102.3141 298.9474 -189572.9708 -155011.9637 299.3432 60.5715 95.7556 561427.1463 -3.2963 -3.3165 PRESSURE: 7199000 -168.488 -131.112 -106.747 -131.11 -359.822 -38.4781 -106.747 -38.4783 -162.574 GPRESSURE: 7199000 -150.377 -99.7334 -140.481 -182.417 -302.777 -124.412 -58.3272 -12.2869 -132.7 PRESSAVG: 7199000 -8.13265 22.683 19.0407 22.683 17.9358 -30.2176 19.0406 -30.2175 -10.2322 GPRESSAVG: 7199000 -8.1764 22.9455 18.9015 22.8406 18.1743 -29.813 18.6574 -30.0991 -10.4336 TIMING: 7199000 CPU: 18718.9, 0.00257621/step Wall: 18718.9, 0.00257621/step, 2.00444 hours remaining, 212.445312 MB of memory in use. ENERGY: 7199000 643.3472 1838.2385 1733.4629 103.3036 -211847.3800 17880.8405 0.0000 0.0000 34726.3703 -154921.8169 301.1651 -189648.1872 -154834.7092 300.1874 -230.2948 -195.2844 561626.5191 -0.1430 -0.1452 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 7200000 93.3571 -77.4218 112.515 -77.4218 -85.8034 23.8968 112.515 23.8979 4.2234 GPRESSURE: 7200000 96.6946 -88.2587 96.6002 -79.2984 -99.7188 80.2012 140.696 3.82978 99.7076 PRESSAVG: 7200000 -4.17871 26.1493 18.2395 26.1493 4.87196 5.8589 18.2395 5.85891 -5.78674 GPRESSAVG: 7200000 -4.33563 26.0802 18.5973 26.1923 4.91772 6.03209 17.8155 5.11591 -5.61675 TIMING: 7200000 CPU: 18721.5, 0.00258307/step Wall: 18721.5, 0.00258307/step, 2.00906 hours remaining, 212.445312 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: 7200000 599.4293 1757.2642 1731.3861 102.2055 -212020.9567 18127.4701 0.0000 0.0000 34426.1031 -155277.0983 298.5610 -189703.2015 -155196.3152 300.2335 3.9257 32.2278 563058.7696 -1.6978 -1.6782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7200000 LDB: ============= START OF LOAD BALANCING ============== 18725.6 LDB: ============== END OF LOAD BALANCING =============== 18725.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18725.6 LDB: ============= START OF LOAD BALANCING ============== 18725.8 LDB: Largest compute 5843 load 0.023750 is 19.9% of average load 0.119152 LDB: Average compute 0.001339 is 1.1% of average load 0.119152 LDB: TIME 18725.8 LOAD: AVG 0.119152 MAX 0.167567 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.703 MB LDB: TIME 18725.8 LOAD: AVG 0.119152 MAX 0.167567 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.91 MB LDB: TIME 18725.8 LOAD: AVG 0.119152 MAX 0.167567 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18725.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18725.8 PRESSURE: 7201000 57.4161 -9.05094 99.9181 -9.0508 -33.4022 -89.3669 99.9182 -89.3666 4.52135 GPRESSURE: 7201000 11.6188 -45.839 59.485 3.25603 59.0276 -24.0986 165.096 -69.9746 44.4375 PRESSAVG: 7201000 42.0988 41.293 27.1875 41.293 -55.6766 9.02445 27.1875 9.02444 14.7409 GPRESSAVG: 7201000 41.9899 41.1955 27.1272 41.5576 -55.5869 9.27343 27.2063 9.52432 14.686 TIMING: 7201000 CPU: 18724.1, 0.00258722/step Wall: 18724.1, 0.00258722/step, 2.01156 hours remaining, 210.843750 MB of memory in use. ENERGY: 7201000 624.9179 1790.7812 1717.4847 89.6475 -212036.7473 18138.9849 0.0000 0.0000 34336.4855 -155338.4457 297.7838 -189674.9312 -155241.9011 299.2232 9.5118 38.3613 559926.9520 0.3877 0.3630 PRESSURE: 7202000 67.6113 34.2066 8.72594 34.2067 140.991 40.7716 8.72671 40.7705 -48.9683 GPRESSURE: 7202000 79.0457 50.7665 59.0209 -56.1016 171.012 82.7453 15.0037 28.2749 -4.69717 PRESSAVG: 7202000 -21.4545 12.1109 -43.2324 12.1109 29.3591 -1.54117 -43.2324 -1.54122 -2.47509 GPRESSAVG: 7202000 -21.0627 12.4289 -43.5317 11.2616 29.0713 -1.7108 -42.6834 -1.59113 -2.64574 TIMING: 7202000 CPU: 18726.7, 0.00257444/step Wall: 18726.7, 0.00257444/step, 2.00091 hours remaining, 210.843750 MB of memory in use. ENERGY: 7202000 575.8115 1821.1469 1740.9643 101.4181 -211879.2931 18036.2452 0.0000 0.0000 34400.6097 -155203.0973 298.3399 -189603.7070 -155106.5976 299.4919 53.2115 81.7867 560200.9637 1.8098 1.7876 PRESSURE: 7203000 198.661 -52.4699 18.4278 -52.4705 83.2227 -50.9547 18.4282 -50.9556 -122.781 GPRESSURE: 7203000 267.157 -47.8972 -87.45 -49.71 49.049 -42.434 95.151 -18.7202 -72.6917 PRESSAVG: 7203000 11.5152 12.6028 40.0524 12.6028 -5.07126 -3.81733 40.0524 -3.81731 13.1901 GPRESSAVG: 7203000 10.9605 11.8859 40.0322 13.3013 -4.69611 -4.40999 39.6275 -3.58122 13.0491 TIMING: 7203000 CPU: 18729.3, 0.00257497/step Wall: 18729.3, 0.00257497/step, 2.00061 hours remaining, 210.843750 MB of memory in use. ENERGY: 7203000 598.0530 1778.6644 1735.7392 102.9748 -212476.7145 18378.4862 0.0000 0.0000 34643.3720 -155239.4250 300.4453 -189882.7970 -155147.7253 299.4231 53.0345 81.1715 562095.2591 6.5447 6.4378 PRESSURE: 7204000 -431.537 133.688 -17.6248 133.688 -45.2632 58.394 -17.6248 58.3944 50.228 GPRESSURE: 7204000 -412.155 94.5749 -40.6786 166.594 -38.3324 113.685 -8.22416 -16.167 109.431 PRESSAVG: 7204000 -3.10263 32.7994 0.299735 32.7994 9.50424 -17.9955 0.299732 -17.9955 -5.19265 GPRESSAVG: 7204000 -2.97049 33.3515 0.261581 32.389 9.39404 -17.8526 0.181661 -17.8391 -5.01798 TIMING: 7204000 CPU: 18731.8, 0.00256799/step Wall: 18731.8, 0.00256799/step, 1.99447 hours remaining, 210.843750 MB of memory in use. ENERGY: 7204000 627.8755 1794.8700 1758.8624 103.4737 -212053.3584 17977.1377 0.0000 0.0000 34527.6371 -155263.5020 299.4416 -189791.1391 -155171.9806 299.6751 -142.1908 -113.6854 561338.1085 0.4030 0.4685 LDB: ============= START OF LOAD BALANCING ============== 18735.9 LDB: ============== END OF LOAD BALANCING =============== 18735.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18735.9 LDB: ============= START OF LOAD BALANCING ============== 18736.1 LDB: Largest compute 5842 load 0.026597 is 22.3% of average load 0.119092 LDB: Average compute 0.001344 is 1.1% of average load 0.119092 LDB: TIME 18736.1 LOAD: AVG 0.119092 MAX 0.165543 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.672 MB LDB: TIME 18736.1 LOAD: AVG 0.119092 MAX 0.165543 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.672 MB LDB: TIME 18736.1 LOAD: AVG 0.119092 MAX 0.165543 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.672 MB LDB: ============== END OF LOAD BALANCING =============== 18736.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18736.1 PRESSURE: 7205000 121.185 -211.158 -31.3817 -211.158 132.91 31.2027 -31.382 31.2039 -38.8781 GPRESSURE: 7205000 192.08 -131.681 10.6361 -128.68 110.789 28.6001 17.2592 -12.2101 12.4064 PRESSAVG: 7205000 -5.13128 30.4248 2.76186 30.4247 38.2122 -11.3883 2.76184 -11.3883 -22.8643 GPRESSAVG: 7205000 -4.89788 30.3512 2.79789 30.6554 37.8829 -11.0726 2.78395 -11.8605 -22.7667 TIMING: 7205000 CPU: 18734.4, 0.00258777/step Wall: 18734.4, 0.00258777/step, 2.00911 hours remaining, 212.125000 MB of memory in use. ENERGY: 7205000 599.5907 1760.4279 1756.7238 102.4229 -212833.4694 18441.0974 0.0000 0.0000 34372.6041 -155800.6027 298.0970 -190173.2068 -155704.6582 298.9808 71.7388 105.0916 560219.1801 3.4055 3.4061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7205000 WRITING COORDINATES TO DCD FILE MD.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 -131.502 182.668 111.79 182.669 -103.362 44.8103 111.789 44.8096 -116.798 GPRESSURE: 7206000 -100.117 169 155.629 230.196 -65.0641 40.0171 133.09 41.7698 -95.9204 PRESSAVG: 7206000 10.2583 9.56396 8.29594 9.56396 -3.24367 -6.39756 8.29595 -6.39756 -12.8581 GPRESSAVG: 7206000 10.2244 9.42951 8.2976 9.65098 -3.03733 -6.98407 8.07608 -6.50976 -12.7961 TIMING: 7206000 CPU: 18737.1, 0.0026404/step Wall: 18737.1, 0.0026404/step, 2.04924 hours remaining, 212.328125 MB of memory in use. ENERGY: 7206000 613.9638 1782.6811 1751.8495 97.8963 -212451.3817 18171.7474 0.0000 0.0000 34397.2883 -155635.9553 298.3111 -190033.2436 -155538.3563 298.6286 -117.2206 -87.0339 562450.4494 -1.9478 -1.8697 PRESSURE: 7207000 -99.0594 79.8239 121.318 79.8244 217.738 12.096 121.318 12.0971 224.825 GPRESSURE: 7207000 -76.9693 63.6038 94.3194 61.3085 276.525 15.7789 82.8172 81.6438 250.503 PRESSAVG: 7207000 20.595 -11.517 8.78963 -11.5169 -15.666 25.3762 8.78966 25.3761 9.92549 GPRESSAVG: 7207000 20.6581 -11.7378 8.70207 -11.77 -15.7178 25.1696 8.72676 26.1266 9.85976 TIMING: 7207000 CPU: 18739.6, 0.00257062/step Wall: 18739.6, 0.00257062/step, 1.99438 hours remaining, 212.328125 MB of memory in use. ENERGY: 7207000 592.6465 1829.7959 1750.8337 108.6665 -212907.3070 18505.5061 0.0000 0.0000 34444.9112 -155674.9471 298.7241 -190119.8583 -155587.2238 298.3496 114.5011 150.0196 562030.0332 4.9515 4.9333 PRESSURE: 7208000 68.1078 46.6331 -62.1341 46.6338 82.4471 50.1525 -62.1338 50.1541 -132.105 GPRESSURE: 7208000 91.0591 -13.0782 -32.2611 108.421 121.425 63.3192 -141.663 52.7714 -104.381 PRESSAVG: 7208000 -2.94533 5.86486 17.0059 5.86491 37.1391 -16.3005 17.0059 -16.3005 -32.7949 GPRESSAVG: 7208000 -2.91787 6.78664 16.6658 5.65034 37.0476 -15.7919 17.12 -17.0491 -32.85 TIMING: 7208000 CPU: 18742.2, 0.00257598/step Wall: 18742.2, 0.00257598/step, 1.99782 hours remaining, 212.328125 MB of memory in use. ENERGY: 7208000 637.9318 1806.9609 1735.6864 88.0163 -212287.6973 18231.8837 0.0000 0.0000 34594.6505 -155192.5677 300.0227 -189787.2182 -155102.4838 299.0568 6.1501 36.0343 561428.3536 0.4663 0.4266 LDB: ============= START OF LOAD BALANCING ============== 18746.2 LDB: ============== END OF LOAD BALANCING =============== 18746.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18746.2 LDB: ============= START OF LOAD BALANCING ============== 18746.5 LDB: Largest compute 5842 load 0.025546 is 21.4% of average load 0.119170 LDB: Average compute 0.001346 is 1.1% of average load 0.119170 LDB: TIME 18746.5 LOAD: AVG 0.11917 MAX 0.165122 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.273 MB LDB: TIME 18746.5 LOAD: AVG 0.11917 MAX 0.165122 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.477 MB LDB: TIME 18746.5 LOAD: AVG 0.11917 MAX 0.165122 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18746.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18746.5 PRESSURE: 7209000 41.8323 54.8263 152.619 54.8263 -127.52 34.974 152.619 34.9744 224.813 GPRESSURE: 7209000 85.4419 61.6092 179.01 17.7366 -138.844 16.9948 140.767 96.8542 281.983 PRESSAVG: 7209000 13.1256 -22.2658 1.59923 -22.2658 5.14295 5.50353 1.59925 5.5035 -22.4347 GPRESSAVG: 7209000 13.3233 -22.0621 2.36861 -22.369 5.21332 5.36343 1.38701 5.79019 -22.423 TIMING: 7209000 CPU: 18744.8, 0.00259391/step Wall: 18744.8, 0.00259391/step, 2.011 hours remaining, 212.183594 MB of memory in use. ENERGY: 7209000 594.7998 1776.6537 1720.2990 95.0023 -212189.7728 18414.2537 0.0000 0.0000 34625.3801 -154963.3841 300.2893 -189588.7643 -154863.7200 300.0283 46.3751 76.1936 563610.8438 -1.3887 -1.2955 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7210000 WRITING COORDINATES TO RESTART FILE AT STEP 7210000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7210000 46.3094 0.826386 11.9641 0.82598 -292.157 38.7794 11.9624 38.7789 -353.693 GPRESSURE: 7210000 35.3592 126.689 -31.3421 -90.3264 -213.608 36.6177 74.2434 72.1739 -323.601 PRESSAVG: 7210000 10.0095 3.5134 0.724751 3.51339 -5.66573 1.11229 0.724741 1.11232 -7.07209 GPRESSAVG: 7210000 9.74574 2.76233 0.408086 3.98795 -5.33397 1.03064 0.970938 0.721357 -7.15053 TIMING: 7210000 CPU: 18747.5, 0.0027098/step Wall: 18747.5, 0.0027098/step, 2.1001 hours remaining, 212.183594 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: 7210000 595.9171 1807.2688 1738.1289 97.8970 -211994.5728 17922.8383 0.0000 0.0000 34497.2833 -155335.2394 299.1783 -189832.5226 -155250.8088 299.6319 -199.8470 -167.2833 562123.7114 -0.9094 -0.9129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7210000 WRITING VELOCITIES TO RESTART FILE AT STEP 7210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7211000 -153.031 117.612 -70.1613 117.611 -409.415 -94.3647 -70.161 -94.3642 -85.0264 GPRESSURE: 7211000 -109.228 94.0847 -119.836 127.936 -355.474 -80.3915 -114.918 -105.536 -75.2762 PRESSAVG: 7211000 -14.609 9.32739 10.0394 9.32744 -13.0047 -22.441 10.0394 -22.4409 17.7674 GPRESSAVG: 7211000 -14.2513 9.46564 10.1671 9.34455 -13.0581 -22.2044 9.83048 -22.1938 17.6387 TIMING: 7211000 CPU: 18750.1, 0.00257804/step Wall: 18750.1, 0.00257804/step, 1.99727 hours remaining, 212.183594 MB of memory in use. ENERGY: 7211000 631.5373 1746.9590 1753.0078 90.5861 -212291.4829 17991.2319 0.0000 0.0000 34471.8605 -155606.3002 298.9579 -190078.1608 -155517.3565 299.2144 -215.8243 -179.9927 561683.0237 -3.2821 -3.2236 PRESSURE: 7212000 -193.897 28.124 24.3924 28.1241 -213.474 105.415 24.3913 105.415 212.71 GPRESSURE: 7212000 -214.602 49.893 8.71783 -10.3134 -119.634 108.595 16.6691 75.8289 236.498 PRESSAVG: 7212000 3.90101 -11.0443 7.18671 -11.0443 20.0986 5.9231 7.18669 5.92314 15.475 GPRESSAVG: 7212000 3.93426 -10.6871 7.14795 -11.164 19.9942 6.24314 6.99526 5.80024 15.6032 TIMING: 7212000 CPU: 18752.7, 0.00257279/step Wall: 18752.7, 0.00257279/step, 1.99248 hours remaining, 212.183594 MB of memory in use. ENERGY: 7212000 618.8442 1777.3274 1730.1932 117.1523 -212580.8486 18283.3884 0.0000 0.0000 34340.9238 -155713.0193 297.8223 -190053.9431 -155619.8740 298.4223 -64.8870 -32.5792 560893.3716 13.1582 13.1772 LDB: ============= START OF LOAD BALANCING ============== 18756.7 LDB: ============== END OF LOAD BALANCING =============== 18756.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18756.7 LDB: ============= START OF LOAD BALANCING ============== 18757 LDB: Largest compute 5842 load 0.025978 is 21.8% of average load 0.119129 LDB: Average compute 0.001349 is 1.1% of average load 0.119129 LDB: TIME 18757 LOAD: AVG 0.119129 MAX 0.163048 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.129 MB LDB: TIME 18757 LOAD: AVG 0.119129 MAX 0.163048 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.332 MB LDB: TIME 18757 LOAD: AVG 0.119129 MAX 0.163048 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.332 MB LDB: ============== END OF LOAD BALANCING =============== 18757 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18757 PRESSURE: 7213000 -53.2968 -222.863 51.671 -222.863 68.8313 -12.4801 51.6723 -12.4803 -111.328 GPRESSURE: 7213000 10.7638 -267.921 14.4675 -226.284 67.4105 -43.6759 79.0603 19.1866 -83.4487 PRESSAVG: 7213000 33.3478 -14.6363 16.4358 -14.6364 -24.4816 4.29017 16.4358 4.29016 -11.7683 GPRESSAVG: 7213000 33.3346 -14.8166 16.3661 -14.3276 -24.4832 4.38988 16.5283 4.13903 -11.5847 TIMING: 7213000 CPU: 18755.2, 0.00258814/step Wall: 18755.2, 0.00258814/step, 2.00365 hours remaining, 211.410156 MB of memory in use. ENERGY: 7213000 589.4446 1789.0151 1741.0897 106.0418 -212645.1978 18271.4192 0.0000 0.0000 34485.5593 -155662.6281 299.0767 -190148.1875 -155564.9858 298.8132 -31.9311 -1.7581 563054.4214 -0.9673 -0.9111 PRESSURE: 7214000 251.899 -89.6983 38.7377 -89.6968 63.9755 39.5912 38.7374 39.5911 1.19859 GPRESSURE: 7214000 280.893 16.1477 73.2416 -229.497 51.0172 5.98722 11.2062 84.9496 72.6955 PRESSAVG: 7214000 24.9014 4.56022 8.72301 4.56022 -35.5517 -26.0844 8.72307 -26.0844 8.74559 GPRESSAVG: 7214000 24.8961 5.08108 8.83251 4.60609 -35.4341 -26.4343 8.77849 -25.5414 8.63164 TIMING: 7214000 CPU: 18757.8, 0.0025722/step Wall: 18757.8, 0.0025722/step, 1.9906 hours remaining, 211.609375 MB of memory in use. ENERGY: 7214000 602.3559 1781.2344 1757.7826 108.9716 -212935.2224 18769.1793 0.0000 0.0000 34283.4996 -155632.1991 297.3243 -189915.6987 -155547.0927 297.9994 105.6909 134.8684 563068.6985 -0.6349 -0.6355 PRESSURE: 7215000 -16.4556 -68.4761 125.08 -68.4772 136.229 97.7598 125.079 97.7604 75.1528 GPRESSURE: 7215000 27.7753 -92.1957 100.171 -62.0596 169.179 77.0031 101.56 127.52 98.025 PRESSAVG: 7215000 0.0448263 -4.69959 -3.22512 -4.69959 15.9053 -6.79248 -3.22517 -6.79247 -10.9517 GPRESSAVG: 7215000 0.210217 -5.07832 -3.46411 -4.90644 15.7276 -6.20306 -3.37279 -7.67554 -10.8705 TIMING: 7215000 CPU: 18760.4, 0.00258157/step Wall: 18760.4, 0.00258157/step, 1.99713 hours remaining, 211.609375 MB of memory in use. ENERGY: 7215000 599.8046 1784.5654 1744.1868 106.1591 -212643.3535 18449.8719 0.0000 0.0000 34706.9688 -155251.7968 300.9968 -189958.7656 -155151.6623 298.7079 64.9753 98.3265 562474.8056 1.6662 1.6891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7215000 WRITING COORDINATES TO DCD FILE MD.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 -273.224 26.5195 -181.543 26.5204 -168.885 155.776 -181.542 155.776 -126.528 GPRESSURE: 7216000 -250.315 47.0298 -171.039 21.3268 -77.3501 68.602 -151.07 177.393 -138.675 PRESSAVG: 7216000 -17.069 -20.1128 3.10787 -20.1128 20.0754 -7.33426 3.10786 -7.3343 2.52265 GPRESSAVG: 7216000 -17.2497 -20.2831 3.52694 -19.806 20.2286 -7.71777 3.13431 -7.02174 2.79087 TIMING: 7216000 CPU: 18763, 0.00259913/step Wall: 18763, 0.00259913/step, 2.00999 hours remaining, 211.609375 MB of memory in use. ENERGY: 7216000 591.5152 1820.5085 1770.3596 101.6728 -211901.5875 17900.5199 0.0000 0.0000 34483.9382 -155233.0732 299.0626 -189717.0114 -155139.5270 299.6334 -189.5458 -155.4467 562699.7544 1.8430 1.9233 LDB: ============= START OF LOAD BALANCING ============== 18767 LDB: ============== END OF LOAD BALANCING =============== 18767 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18767 LDB: ============= START OF LOAD BALANCING ============== 18767.3 LDB: Largest compute 5842 load 0.025379 is 21.3% of average load 0.119167 LDB: Average compute 0.001342 is 1.1% of average load 0.119167 LDB: TIME 18767.3 LOAD: AVG 0.119167 MAX 0.162184 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.926 MB LDB: TIME 18767.3 LOAD: AVG 0.119167 MAX 0.162184 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.926 MB LDB: TIME 18767.3 LOAD: AVG 0.119167 MAX 0.162184 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18767.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18767.3 PRESSURE: 7217000 -23.6764 -103.493 159.016 -103.492 -111.21 80.4945 159.016 80.4944 -77.5987 GPRESSURE: 7217000 -18.7386 -128.885 105.025 -117.909 -61.5014 77.6578 168.901 45.9224 -28.7123 PRESSAVG: 7217000 4.1127 -32.0383 -2.07738 -32.0383 -8.68422 -15.3359 -2.07738 -15.3359 3.05653 GPRESSAVG: 7217000 4.11233 -31.782 -2.28774 -31.7338 -8.62883 -15.7413 -1.95217 -15.1131 3.05846 TIMING: 7217000 CPU: 18765.6, 0.00258257/step Wall: 18765.6, 0.00258257/step, 1.99647 hours remaining, 210.843750 MB of memory in use. ENERGY: 7217000 658.0671 1780.5717 1749.5898 109.5236 -212084.8882 18199.1650 0.0000 0.0000 34475.7012 -155112.2700 298.9912 -189587.9711 -155020.1384 299.7029 -70.8285 -36.3175 561948.2256 -0.5050 -0.4860 PRESSURE: 7218000 -170.569 167.317 -71.6908 167.316 -324.364 -1.58296 -71.6916 -1.58244 124.589 GPRESSURE: 7218000 -164.345 169.879 -17.8577 89.5829 -243.176 3.82321 -110.712 -65.7787 121.984 PRESSAVG: 7218000 -17.4006 4.20328 -12.1436 4.20331 -4.26998 -9.50231 -12.1436 -9.50227 36.3322 GPRESSAVG: 7218000 -17.3608 4.22823 -12.255 3.5234 -4.31282 -9.02 -12.2415 -10.1148 36.2552 TIMING: 7218000 CPU: 18768.1, 0.00256378/step Wall: 18768.1, 0.00256378/step, 1.98124 hours remaining, 210.843750 MB of memory in use. ENERGY: 7218000 666.6249 1794.3975 1733.5092 97.8179 -212183.5065 18129.1120 0.0000 0.0000 34717.6331 -155044.4119 301.0893 -189762.0450 -154949.8712 299.9063 -123.4481 -95.1788 561750.6676 4.8872 4.8605 PRESSURE: 7219000 -148.92 -50.4972 115.581 -50.4974 114.188 3.919 115.582 3.91968 -183.974 GPRESSURE: 7219000 -62.6506 -46.2785 75.5341 -30.9272 144.952 -36.2727 146.927 65.4237 -190.75 PRESSAVG: 7219000 -13.7184 -18.8258 24.1976 -18.8257 -17.8762 -9.40327 24.1976 -9.40331 23.8721 GPRESSAVG: 7219000 -13.6892 -19.0009 23.7863 -18.398 -17.8594 -9.8195 23.6515 -9.04791 23.8763 TIMING: 7219000 CPU: 18770.7, 0.00256453/step Wall: 18770.7, 0.00256453/step, 1.9811 hours remaining, 210.843750 MB of memory in use. ENERGY: 7219000 605.6283 1834.1037 1724.7260 99.4176 -212008.8770 18182.9320 0.0000 0.0000 34516.1417 -155045.9276 299.3419 -189562.0693 -154954.7487 300.0650 -72.9021 -36.1494 562344.0945 -2.5742 -2.5575 PRESSURE: 7220000 -331.192 -35.1423 132.852 -35.1416 -98.8273 -37.3013 132.852 -37.3013 31.6087 GPRESSURE: 7220000 -291.092 62.3541 -6.59529 -120.099 -97.0455 -4.05681 145.8 -139.52 75.1654 PRESSAVG: 7220000 -40.1208 30.0389 10.4878 30.0389 -10.1016 23.3555 10.4878 23.3555 49.5864 GPRESSAVG: 7220000 -40.1702 29.9268 10.4802 30.2158 -10.0527 23.533 11.1304 23.4373 49.5824 TIMING: 7220000 CPU: 18773.3, 0.00257163/step Wall: 18773.3, 0.00257163/step, 1.98587 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: 7220000 597.3082 1807.1326 1765.4258 106.6696 -211947.8094 18025.5240 0.0000 0.0000 34522.9706 -155122.7786 299.4011 -189645.7492 -155025.5656 300.0947 -132.8034 -104.3241 562020.4127 -0.2120 -0.2135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7220000 WRITING COORDINATES TO DCD FILE MD.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 ============== 18777.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18777.3 LDB: =============== DONE WITH MIGRATION ================ 18777.3 LDB: ============= START OF LOAD BALANCING ============== 18777.6 LDB: Largest compute 5842 load 0.025906 is 21.7% of average load 0.119219 LDB: Average compute 0.001346 is 1.1% of average load 0.119219 LDB: TIME 18777.6 LOAD: AVG 0.119219 MAX 0.162471 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 18777.6 LOAD: AVG 0.119219 MAX 0.162471 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 18777.6 LOAD: AVG 0.119219 MAX 0.162471 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 18777.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18777.6 PRESSURE: 7221000 -130.571 -269.46 50.4188 -269.459 -143.499 -16.3023 50.4197 -16.3011 -290.892 GPRESSURE: 7221000 -173.889 -271.789 111.104 -263.232 -113.839 -25.9121 33.9408 15.4752 -174.974 PRESSAVG: 7221000 57.1436 -2.4942 11.0506 -2.4942 -3.63879 -3.30819 11.0507 -3.30817 -32.6278 GPRESSAVG: 7221000 57.0266 -2.30645 11.3596 -2.77061 -3.33023 -3.05154 10.9562 -3.31409 -32.6536 TIMING: 7221000 CPU: 18775.9, 0.00260121/step Wall: 18775.9, 0.00260121/step, 2.00799 hours remaining, 212.578125 MB of memory in use. ENERGY: 7221000 613.4408 1869.3858 1738.4923 101.1220 -212271.4578 18080.1957 0.0000 0.0000 34683.8678 -155184.9533 300.7965 -189868.8211 -155091.6104 300.1017 -188.3206 -154.2340 561517.4286 6.9590 7.0142 PRESSURE: 7222000 -205.516 -84.1804 98.5789 -84.1796 -98.5551 -25.802 98.5789 -25.8018 -84.3097 GPRESSURE: 7222000 -135.19 -105.324 82.402 22.7474 -40.2626 -24.1491 62.357 7.15523 -105.625 PRESSAVG: 7222000 24.747 1.97308 9.90462 1.97307 2.5572 -3.04142 9.90466 -3.0414 -20.358 GPRESSAVG: 7222000 24.9048 1.90394 9.39874 2.08116 2.42204 -2.77455 9.70452 -2.65427 -20.2375 TIMING: 7222000 CPU: 18778.5, 0.00257772/step Wall: 18778.5, 0.00257772/step, 1.98914 hours remaining, 212.648438 MB of memory in use. ENERGY: 7222000 623.2633 1808.8245 1726.8495 100.0735 -212203.7301 18149.8876 0.0000 0.0000 34361.3497 -155433.4819 297.9994 -189794.8316 -155341.5130 299.5414 -129.4603 -93.6923 562408.3118 2.3154 2.3631 PRESSURE: 7223000 67.4647 -104.655 -132.589 -104.654 -70.8822 48.7939 -132.589 48.7942 123.923 GPRESSURE: 7223000 83.4472 -64.7525 -118.711 -90.167 16.8105 30.8583 -60.096 37.7828 100.882 PRESSAVG: 7223000 -10.8321 21.0973 5.26739 21.0973 1.84433 -21.4872 5.26735 -21.4872 10.333 GPRESSAVG: 7223000 -10.9341 21.4813 5.75073 20.5263 2.05388 -21.8929 5.35439 -21.5288 10.1761 TIMING: 7223000 CPU: 18781, 0.00257531/step Wall: 18781, 0.00257531/step, 1.98656 hours remaining, 212.648438 MB of memory in use. ENERGY: 7223000 615.7822 1811.6447 1742.9544 95.6636 -212234.1162 18266.0240 0.0000 0.0000 34556.0964 -155145.9509 299.6884 -189702.0473 -155051.0750 299.3728 40.1684 67.0464 560340.8637 0.4484 0.4320 PRESSURE: 7224000 48.5646 28.5201 -146.552 28.5211 -55.2854 93.226 -146.551 93.2251 -80.7284 GPRESSURE: 7224000 34.7779 9.07399 -175.701 88.627 95.1035 169.175 -83.3163 21.6777 -122.575 PRESSAVG: 7224000 23.1962 0.668499 6.0992 0.668475 -8.22644 4.6789 6.09917 4.67892 -20.6807 GPRESSAVG: 7224000 23.5151 0.234379 5.97541 1.45389 -8.38342 4.61453 6.0718 4.40774 -20.7773 TIMING: 7224000 CPU: 18783.6, 0.00256973/step Wall: 18783.6, 0.00256973/step, 1.98155 hours remaining, 212.648438 MB of memory in use. ENERGY: 7224000 619.6549 1773.4471 1750.1082 105.8062 -212461.0739 18414.8644 0.0000 0.0000 34616.6547 -155180.5384 300.2136 -189797.1931 -155087.5020 299.4379 -29.1498 2.4356 562342.2767 -1.9036 -1.8819 LDB: ============= START OF LOAD BALANCING ============== 18787.6 LDB: ============== END OF LOAD BALANCING =============== 18787.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18787.6 LDB: ============= START OF LOAD BALANCING ============== 18787.9 LDB: Largest compute 5843 load 0.025191 is 21.1% of average load 0.119200 LDB: Average compute 0.001344 is 1.1% of average load 0.119200 LDB: TIME 18787.9 LOAD: AVG 0.1192 MAX 0.162588 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 18787.9 LOAD: AVG 0.1192 MAX 0.162588 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 18787.9 LOAD: AVG 0.1192 MAX 0.162588 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: ============== END OF LOAD BALANCING =============== 18787.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18787.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7225000 WRITING COORDINATES TO RESTART FILE AT STEP 7225000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7225000 -104.465 68.2646 41.7333 68.2647 117.491 -97.1051 41.7351 -97.1045 -45.6624 GPRESSURE: 7225000 -101.312 136.289 63.7946 32.6149 165.853 -18.2987 68.6442 -166.573 -0.315613 PRESSAVG: 7225000 -22.8086 -23.7826 -5.21262 -23.7826 0.72823 -14.9807 -5.21261 -14.9807 12.345 GPRESSAVG: 7225000 -22.866 -23.2865 -5.31112 -24.1453 0.812261 -14.9577 -5.08277 -14.6022 12.4011 TIMING: 7225000 CPU: 18786.3, 0.00265762/step Wall: 18786.3, 0.00265762/step, 2.04858 hours remaining, 212.839844 MB of memory in use. ENERGY: 7225000 558.0673 1775.9845 1738.3969 97.6953 -212052.9527 18020.0159 0.0000 0.0000 34936.9522 -154925.8405 302.9914 -189862.7928 -154837.3805 300.1158 -10.8789 21.4084 562410.8856 -3.2451 -3.2175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7225000 WRITING VELOCITIES TO RESTART FILE AT STEP 7225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7226000 -164.538 -150.937 -227.689 -150.936 -101.46 68.1062 -227.688 68.105 191.915 GPRESSURE: 7226000 -141.381 -112.237 -231.801 -194.486 12.2637 35.726 -254.506 -27.6922 150.789 PRESSAVG: 7226000 -11.5094 -2.85269 -12.6214 -2.85269 -2.88464 0.84607 -12.6214 0.84607 15.6946 GPRESSAVG: 7226000 -11.8138 -3.3549 -12.9754 -2.54849 -2.97827 1.10628 -12.2295 0.540684 15.8986 TIMING: 7226000 CPU: 18788.8, 0.0025772/step Wall: 18788.8, 0.0025772/step, 1.98587 hours remaining, 212.839844 MB of memory in use. ENERGY: 7226000 609.7504 1801.4324 1748.0256 110.9854 -211954.8340 18124.8685 0.0000 0.0000 34670.4972 -154889.2745 300.6805 -189559.7717 -154795.9994 300.2875 -24.6941 7.2238 560944.7451 0.4335 0.3689 PRESSURE: 7227000 37.4867 -47.9722 -75.7898 -47.9718 -156.059 -76.6917 -75.79 -76.6923 88.4382 GPRESSURE: 7227000 112.114 -40.6554 -105.962 -39.229 -108.841 -124.913 -141.976 -111.877 64.1616 PRESSAVG: 7227000 -25.1357 -18.6149 -6.39651 -18.615 -4.19887 -9.76033 -6.3965 -9.76032 47.3315 GPRESSAVG: 7227000 -25.1353 -18.6641 -6.21415 -18.508 -4.31989 -9.57634 -6.84354 -9.64796 47.2003 TIMING: 7227000 CPU: 18791.4, 0.00257394/step Wall: 18791.4, 0.00257394/step, 1.98265 hours remaining, 212.839844 MB of memory in use. ENERGY: 7227000 602.7576 1816.0801 1750.5163 105.7629 -211862.3778 18096.4409 0.0000 0.0000 34529.5515 -154961.2686 299.4582 -189490.8200 -154870.7385 299.9826 -10.0447 22.4781 563401.4452 5.9990 5.9150 PRESSURE: 7228000 152.037 121.825 -52.8242 121.825 299.311 -62.623 -52.8231 -62.6227 185.514 GPRESSURE: 7228000 180.3 42.9265 -53.8542 51.7649 333.172 -68.3818 5.36774 -80.1921 228.868 PRESSAVG: 7228000 -7.84183 5.81528 -18.1721 5.81532 -4.38276 22.4603 -18.1721 22.4603 6.03718 GPRESSAVG: 7228000 -8.08009 5.36252 -18.4778 5.44867 -4.26572 22.3483 -17.56 22.6106 6.0943 TIMING: 7228000 CPU: 18794, 0.00256984/step Wall: 18794, 0.00256984/step, 1.97878 hours remaining, 212.839844 MB of memory in use. ENERGY: 7228000 601.7030 1748.4518 1735.0551 97.4412 -212132.5304 18493.8644 0.0000 0.0000 34364.8832 -155091.1318 298.0301 -189456.0149 -154996.2825 300.0337 212.2874 247.4467 560528.0498 -2.0625 -2.0838 LDB: ============= START OF LOAD BALANCING ============== 18798 LDB: ============== END OF LOAD BALANCING =============== 18798 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18798 LDB: ============= START OF LOAD BALANCING ============== 18798.3 LDB: Largest compute 5842 load 0.026325 is 22.1% of average load 0.119174 LDB: Average compute 0.001343 is 1.1% of average load 0.119174 LDB: TIME 18798.3 LOAD: AVG 0.119174 MAX 0.166818 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.246 MB LDB: TIME 18798.3 LOAD: AVG 0.119174 MAX 0.166818 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.449 MB LDB: TIME 18798.3 LOAD: AVG 0.119174 MAX 0.166818 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18798.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18798.3 PRESSURE: 7229000 -113.716 156.543 -9.81976 156.543 -70.8337 -187.977 -9.81989 -187.977 153.168 GPRESSURE: 7229000 -101.517 199.625 -38.8399 129.454 -9.00034 -104.12 -12.243 -202.788 176.235 PRESSAVG: 7229000 -28.6205 31.9415 -14.8553 31.9415 52.4306 13.5364 -14.8552 13.5365 -17.8566 GPRESSAVG: 7229000 -28.4313 32.492 -14.9721 31.5797 52.3296 13.1404 -15.1247 14.1045 -18.0045 TIMING: 7229000 CPU: 18796.6, 0.00259253/step Wall: 18796.6, 0.00259253/step, 1.99553 hours remaining, 211.542969 MB of memory in use. ENERGY: 7229000 584.7827 1731.8212 1744.7639 111.3488 -212192.4753 18285.2040 0.0000 0.0000 34702.5185 -155032.0363 300.9582 -189734.5548 -154932.4924 299.8137 -10.4604 21.9058 563302.6453 1.9845 1.9646 PRESSURE: 7230000 -320.547 195.223 96.4589 195.224 -112.994 94.5946 96.4581 94.594 -137.464 GPRESSURE: 7230000 -274.055 236.397 158.035 96.8236 -139.363 101.531 199.781 118.625 -61.6287 PRESSAVG: 7230000 -7.8815 19.9674 0.557662 19.9675 3.04172 -1.52126 0.55764 -1.52127 -4.4261 GPRESSAVG: 7230000 -7.83603 19.7993 0.807808 19.7721 3.29336 -1.33727 0.308186 -1.74157 -4.57039 TIMING: 7230000 CPU: 18799.1, 0.00256989/step Wall: 18799.1, 0.00256989/step, 1.97739 hours remaining, 211.613281 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: 7230000 615.8874 1820.5589 1740.7789 92.2952 -212261.6785 18030.4326 0.0000 0.0000 34621.4483 -155340.2770 300.2552 -189961.7254 -155244.7448 299.9653 -190.3352 -158.3487 563868.1519 -3.0886 -3.0377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7230000 WRITING COORDINATES TO DCD FILE MD.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 175.657 126.613 1.54969 126.613 161.329 -57.2293 1.55071 -57.2306 -10.0112 GPRESSURE: 7231000 200.062 204.676 30.3394 155.446 231.787 -8.32195 53.4825 -79.521 -7.80399 PRESSAVG: 7231000 -11.0126 11.4713 -0.139379 11.4713 6.90783 17.583 -0.139368 17.5829 -9.847 GPRESSAVG: 7231000 -11.1555 11.0636 -0.122284 11.8003 6.79056 17.9296 0.268809 17.2897 -9.79274 TIMING: 7231000 CPU: 18801.7, 0.00259129/step Wall: 18801.7, 0.00259129/step, 1.99314 hours remaining, 211.613281 MB of memory in use. ENERGY: 7231000 611.3096 1726.6710 1746.3226 101.5741 -212628.3352 18589.8478 0.0000 0.0000 34367.0326 -155485.5776 298.0487 -189852.6102 -155387.0144 299.3014 108.9916 141.3483 560936.4562 -4.6506 -4.7192 PRESSURE: 7232000 -215.26 40.6109 58.4455 40.6111 -383.133 -104.962 58.4463 -104.961 -127.552 GPRESSURE: 7232000 -203.691 107.934 48.4312 1.95636 -301.036 -107.581 77.2282 -101.416 -121.078 PRESSAVG: 7232000 -0.845169 -20.9983 -2.47131 -20.9983 -15.8429 -5.62088 -2.4713 -5.62089 1.28911 GPRESSAVG: 7232000 -0.898418 -20.841 -2.33987 -21.267 -15.7892 -5.51169 -2.71328 -5.60826 1.21928 TIMING: 7232000 CPU: 18804.3, 0.00257534/step Wall: 18804.3, 0.00257534/step, 1.98015 hours remaining, 211.613281 MB of memory in use. ENERGY: 7232000 612.4736 1769.5883 1744.6292 97.6026 -211868.8653 17796.4672 0.0000 0.0000 34234.7897 -155613.3147 296.9018 -189848.1044 -155516.2458 298.1327 -241.9814 -208.6016 562796.3677 -5.1330 -5.1561 LDB: ============= START OF LOAD BALANCING ============== 18808.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18808.3 LDB: =============== DONE WITH MIGRATION ================ 18808.4 LDB: ============= START OF LOAD BALANCING ============== 18808.6 LDB: Largest compute 5842 load 0.027209 is 22.8% of average load 0.119086 LDB: Average compute 0.001345 is 1.1% of average load 0.119086 LDB: TIME 18808.6 LOAD: AVG 0.119086 MAX 0.161906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.344 MB LDB: TIME 18808.6 LOAD: AVG 0.119086 MAX 0.161906 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: TIME 18808.6 LOAD: AVG 0.119086 MAX 0.161906 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: ============== END OF LOAD BALANCING =============== 18808.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18808.6 PRESSURE: 7233000 -68.5542 55.3577 -40.0082 55.3577 -22.4035 -170.398 -40.0095 -170.397 -52.6807 GPRESSURE: 7233000 -45.5528 -24.771 -118.157 42.003 38.7834 -109.885 -54.072 -188.132 -27.2964 PRESSAVG: 7233000 40.3256 9.04258 9.7043 9.04263 -4.80988 -24.6339 9.70429 -24.6339 -21.5742 GPRESSAVG: 7233000 40.3773 8.70761 9.79068 9.28378 -4.78735 -24.9972 9.85506 -24.7336 -21.6533 TIMING: 7233000 CPU: 18806.9, 0.00259561/step Wall: 18806.9, 0.00259561/step, 1.99502 hours remaining, 210.574219 MB of memory in use. ENERGY: 7233000 605.5876 1774.0245 1751.5499 104.4804 -212284.0744 18217.3675 0.0000 0.0000 34508.4456 -155322.6189 299.2751 -189831.0645 -155230.0908 299.4763 -47.8794 -11.3553 562696.9629 4.6472 4.6455 PRESSURE: 7234000 305.19 49.8796 -98.2324 49.8786 172.796 92.0219 -98.2318 92.0216 -84.1463 GPRESSURE: 7234000 273.673 84.7117 -131.469 59.2577 215.754 100.628 -119.933 94.7415 4.24224 PRESSAVG: 7234000 5.98296 -18.8331 2.64499 -18.8331 -0.745514 -13.9563 2.64496 -13.9563 -11.2176 GPRESSAVG: 7234000 5.95644 -18.216 2.74852 -19.1217 -0.624456 -13.7615 2.62476 -13.9973 -11.4854 TIMING: 7234000 CPU: 18809.5, 0.00259557/step Wall: 18809.5, 0.00259557/step, 1.99426 hours remaining, 210.574219 MB of memory in use. ENERGY: 7234000 640.5286 1806.0518 1731.1280 102.8140 -212197.7600 18393.0014 0.0000 0.0000 34644.9990 -154879.2373 300.4594 -189524.2362 -154788.0420 299.7628 131.2798 164.5565 563126.2040 -1.9934 -2.0511 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7235000 WRITING COORDINATES TO RESTART FILE AT STEP 7235000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7235000 -128.782 -101.834 54.3377 -101.833 223.038 89.1275 54.3365 89.1276 -103.532 GPRESSURE: 7235000 -52.9991 -25.1875 108.427 -79.694 163.905 49.3375 41.0097 174.13 -35.9793 PRESSAVG: 7235000 31.3806 13.8242 24.7076 13.8242 -19.6524 2.57039 24.7076 2.57036 -11.8291 GPRESSAVG: 7235000 31.5428 14.1326 24.603 13.6667 -20.0121 1.98478 24.856 2.68838 -11.6318 TIMING: 7235000 CPU: 18812.1, 0.0026033/step Wall: 18812.1, 0.0026033/step, 1.99948 hours remaining, 210.703125 MB of memory in use. ENERGY: 7235000 616.0479 1767.1204 1754.2773 98.6133 -211771.1473 18044.0382 0.0000 0.0000 34639.1294 -154851.9209 300.4085 -189491.0502 -154757.0477 300.6518 -3.0920 24.9755 559917.3448 -0.0336 -0.0337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7235000 WRITING VELOCITIES TO RESTART FILE AT STEP 7235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7236000 -207.092 -66.5329 -152.015 -66.5321 -212.567 67.647 -152.014 67.6468 165.352 GPRESSURE: 7236000 -132.331 -61.4943 -94.8101 -57.6471 -213.945 27.5054 -168.427 105.303 199.163 PRESSAVG: 7236000 33.6635 -5.03006 0.376475 -5.03006 -13.1783 6.69411 0.376492 6.69414 -19.4519 GPRESSAVG: 7236000 33.5192 -5.07578 0.154801 -4.95651 -12.8622 7.29643 0.61022 6.54034 -19.6937 TIMING: 7236000 CPU: 18814.7, 0.00259822/step Wall: 18814.7, 0.00259822/step, 1.99486 hours remaining, 210.703125 MB of memory in use. ENERGY: 7236000 624.9420 1724.7083 1742.4012 91.2569 -212125.3436 18128.3700 0.0000 0.0000 34770.2855 -155043.3795 301.5459 -189813.6651 -154951.5934 300.1065 -84.7691 -49.0376 562203.7976 0.3445 0.3211 LDB: ============= START OF LOAD BALANCING ============== 18818.7 LDB: ============== END OF LOAD BALANCING =============== 18818.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18818.7 LDB: ============= START OF LOAD BALANCING ============== 18819 LDB: Largest compute 5842 load 0.025892 is 21.7% of average load 0.119194 LDB: Average compute 0.001345 is 1.1% of average load 0.119194 LDB: TIME 18819 LOAD: AVG 0.119194 MAX 0.162674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.062 MB LDB: TIME 18819 LOAD: AVG 0.119194 MAX 0.162674 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.062 MB LDB: TIME 18819 LOAD: AVG 0.119194 MAX 0.162674 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18819 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18819 PRESSURE: 7237000 -3.46925 152.337 -100.405 152.338 98.404 -20.2979 -100.406 -20.2976 -329.15 GPRESSURE: 7237000 27.2949 101.982 -101.333 173.436 101.708 -36.0552 -130.072 -35.0249 -269.285 PRESSAVG: 7237000 -21.0373 -48.5632 -15.6568 -48.5632 -19.4944 7.62456 -15.6568 7.62461 22.9441 GPRESSAVG: 7237000 -21.1994 -48.5327 -15.6358 -48.5156 -19.612 7.19892 -15.8949 8.07747 23.2974 TIMING: 7237000 CPU: 18817.3, 0.00259622/step Wall: 18817.3, 0.00259622/step, 1.9926 hours remaining, 210.062500 MB of memory in use. ENERGY: 7237000 620.0809 1808.8699 1771.1201 97.1269 -212104.1549 18141.0038 0.0000 0.0000 34431.7717 -155234.1816 298.6102 -189665.9533 -155139.4784 299.3127 -78.0717 -46.7609 561016.7637 -5.8625 -5.8380 PRESSURE: 7238000 -94.0698 80.8212 250.342 80.82 -208.536 -41.9512 250.342 -41.9505 -54.8917 GPRESSURE: 7238000 -83.7689 107.765 264.04 36.4417 -177.573 -10.8495 310.324 -17.7488 0.0211573 PRESSAVG: 7238000 -24.4832 8.89235 -17.0805 8.89234 -0.0596047 21.5913 -17.0805 21.5912 26.1027 GPRESSAVG: 7238000 -24.4566 8.7134 -17.0133 9.0321 0.0230734 21.7068 -16.8441 20.973 25.8897 TIMING: 7238000 CPU: 18819.9, 0.00259176/step Wall: 18819.9, 0.00259176/step, 1.98846 hours remaining, 210.062500 MB of memory in use. ENERGY: 7238000 608.5246 1752.1661 1750.6714 109.5759 -211945.8428 18094.9393 0.0000 0.0000 34106.4891 -155523.4764 295.7892 -189629.9655 -155428.1410 298.6706 -119.1659 -87.1069 563733.6873 0.5200 0.4854 PRESSURE: 7239000 -92.2713 47.5145 -88.0339 47.5154 -170.708 -86.9913 -88.0332 -86.9923 12.8254 GPRESSURE: 7239000 -47.7317 69.1728 -39.0954 16.4082 -170.085 -28.0139 -88.8083 -146.144 58.954 PRESSAVG: 7239000 1.44041 0.237596 15.9521 0.237616 -2.27382 -12.0002 15.9521 -12.0001 -2.6668 GPRESSAVG: 7239000 1.31368 0.476446 16.0139 0.176864 -2.2041 -12.157 16.0072 -11.5746 -2.67291 TIMING: 7239000 CPU: 18822.5, 0.00257988/step Wall: 18822.5, 0.00257988/step, 1.97862 hours remaining, 210.062500 MB of memory in use. ENERGY: 7239000 635.2650 1796.0791 1752.7015 103.2940 -212628.0634 18249.5040 0.0000 0.0000 34607.9807 -155483.2392 300.1384 -190091.2199 -155383.0526 298.6883 -83.3846 -52.9541 561926.0394 -1.1667 -1.1878 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7240000 WRITING COORDINATES TO RESTART FILE AT STEP 7240000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7240000 209.824 -57.0323 7.91611 -57.0317 2.84051 163.813 7.91593 163.814 -19.2286 GPRESSURE: 7240000 274.035 -21.793 -8.69761 -35.2191 42.848 174.287 18.2858 127.441 -16.842 PRESSAVG: 7240000 12.53 -26.4764 -22.9887 -26.4763 14.2719 -7.24789 -22.9887 -7.24785 -21.0593 GPRESSAVG: 7240000 12.5593 -26.6225 -23.0849 -26.2142 14.3127 -6.63835 -22.4304 -7.28069 -20.9617 TIMING: 7240000 CPU: 18825.1, 0.00267383/step Wall: 18825.1, 0.00267383/step, 2.04994 hours remaining, 210.062500 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: 7240000 612.2663 1764.6916 1745.3016 93.4852 -212595.7030 18410.4307 0.0000 0.0000 34666.3643 -155303.1633 300.6447 -189969.5276 -155204.6241 299.0423 64.4788 100.0137 561861.5063 1.9142 1.9701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7240000 WRITING VELOCITIES TO RESTART FILE AT STEP 7240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18829.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18829.2 LDB: =============== DONE WITH MIGRATION ================ 18829.2 LDB: ============= START OF LOAD BALANCING ============== 18829.5 LDB: Largest compute 5842 load 0.026001 is 21.8% of average load 0.119180 LDB: Average compute 0.001344 is 1.1% of average load 0.119180 LDB: TIME 18829.5 LOAD: AVG 0.11918 MAX 0.164918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.859 MB LDB: TIME 18829.5 LOAD: AVG 0.11918 MAX 0.164918 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: TIME 18829.5 LOAD: AVG 0.11918 MAX 0.164918 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18829.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18829.5 PRESSURE: 7241000 -91.0992 161.254 24.3093 161.254 67.3852 134.546 24.3093 134.547 -263.018 GPRESSURE: 7241000 -26.2265 79.133 -2.17003 164.299 88.694 184.362 -17.1625 66.0804 -251.142 PRESSAVG: 7241000 10.2084 -38.1152 6.16685 -38.1152 -6.34751 10.9546 6.16684 10.9547 -6.88586 GPRESSAVG: 7241000 10.385 -38.2589 6.66363 -38.4438 -6.3349 10.5652 5.46905 10.93 -6.92662 TIMING: 7241000 CPU: 18827.7, 0.00260547/step Wall: 18827.7, 0.00260547/step, 1.9968 hours remaining, 211.355469 MB of memory in use. ENERGY: 7241000 602.0524 1791.7455 1757.3113 87.3118 -211995.0789 18038.3638 0.0000 0.0000 34682.5942 -155035.6999 300.7854 -189718.2941 -154933.3391 299.7701 -95.5773 -62.8914 563768.6987 -1.0083 -0.9588 PRESSURE: 7242000 135.129 23.0865 52.1417 23.0869 26.2044 -49.6756 52.1432 -49.6762 -131.051 GPRESSURE: 7242000 188.326 42.2199 113.811 -19.0617 20.8554 41.7324 48.9954 -56.2285 -101.032 PRESSAVG: 7242000 -2.97543 5.86804 -0.874311 5.86807 18.729 19.7769 -0.874314 19.7769 -3.70705 GPRESSAVG: 7242000 -3.09728 5.96648 -0.649845 5.87052 18.6393 19.8232 -0.694434 19.9923 -3.70375 TIMING: 7242000 CPU: 18830.3, 0.00257717/step Wall: 18830.3, 0.00257717/step, 1.9744 hours remaining, 211.355469 MB of memory in use. ENERGY: 7242000 614.5694 1830.1006 1743.0130 100.6762 -212107.5609 18169.0899 0.0000 0.0000 34410.4370 -155239.6748 298.4252 -189650.1118 -155153.1931 300.0275 10.0942 36.0498 563286.0981 4.0155 3.9461 PRESSURE: 7243000 -270.644 -19.3054 -5.46916 -19.3057 -186.583 -112.321 -5.46879 -112.32 -234.013 GPRESSURE: 7243000 -258.397 -30.342 -65.6503 -41.4148 -138.323 -85.6242 72.3229 -78.4284 -192.388 PRESSAVG: 7243000 -28.2831 -28.0771 -9.58859 -28.0771 45.2085 9.91244 -9.58855 9.91244 -23.2538 GPRESSAVG: 7243000 -28.3438 -28.3473 -9.76731 -27.9944 45.2345 9.37838 -9.73126 9.93705 -23.0531 TIMING: 7243000 CPU: 18832.9, 0.00258938/step Wall: 18832.9, 0.00258938/step, 1.98303 hours remaining, 211.355469 MB of memory in use. ENERGY: 7243000 602.6890 1823.3240 1749.8554 99.1195 -212040.3608 17843.1953 0.0000 0.0000 34474.1870 -155447.9907 298.9780 -189922.1777 -155361.1004 299.3133 -230.4135 -196.3694 561819.9036 -2.1095 -2.0541 PRESSURE: 7244000 32.6163 -11.1128 -4.46947 -11.1123 -15.1192 -27.2614 -4.46985 -27.2619 -12.5471 GPRESSURE: 7244000 39.8874 -30.3556 19.351 4.68373 54.1674 -32.6923 -22.4775 5.70991 9.31063 PRESSAVG: 7244000 30.3906 -13.2319 -14.9337 -13.232 13.467 -12.8926 -14.9337 -12.8926 -35.2222 GPRESSAVG: 7244000 30.6869 -12.9405 -15.1944 -13.0389 13.5593 -12.7377 -14.8663 -12.8295 -35.58 TIMING: 7244000 CPU: 18835.5, 0.00257865/step Wall: 18835.5, 0.00257865/step, 1.9741 hours remaining, 211.355469 MB of memory in use. ENERGY: 7244000 585.9204 1711.2937 1751.6541 104.9891 -212181.1688 18154.8393 0.0000 0.0000 34581.2983 -155291.1740 299.9070 -189872.4723 -155201.2908 299.6670 1.6500 34.4551 561482.8428 2.8785 2.8887 LDB: ============= START OF LOAD BALANCING ============== 18839.5 LDB: ============== END OF LOAD BALANCING =============== 18839.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18839.5 LDB: ============= START OF LOAD BALANCING ============== 18839.8 LDB: Largest compute 5842 load 0.026087 is 21.9% of average load 0.119132 LDB: Average compute 0.001348 is 1.1% of average load 0.119132 LDB: TIME 18839.8 LOAD: AVG 0.119132 MAX 0.161983 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.895 MB LDB: TIME 18839.8 LOAD: AVG 0.119132 MAX 0.161983 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.965 MB LDB: TIME 18839.8 LOAD: AVG 0.119132 MAX 0.161983 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18839.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18839.8 PRESSURE: 7245000 54.6118 84.7575 130.602 84.7584 -85.257 143.171 130.601 143.169 -173.638 GPRESSURE: 7245000 33.1865 79.938 -1.03103 79.9776 -48.3107 130.869 117.585 155.631 -103.389 PRESSAVG: 7245000 5.59361 -11.0412 -20.2532 -11.0412 18.3547 26.0815 -20.2532 26.0815 -24.9123 GPRESSAVG: 7245000 5.73232 -11.1448 -20.2298 -11.3533 18.2933 26.0908 -20.4142 26.1007 -25.0173 TIMING: 7245000 CPU: 18838.1, 0.00260046/step Wall: 18838.1, 0.00260046/step, 1.99007 hours remaining, 211.156250 MB of memory in use. ENERGY: 7245000 601.8930 1814.3788 1785.9180 91.2098 -212384.6959 18320.9384 0.0000 0.0000 34474.3092 -155296.0486 298.9791 -189770.3578 -155203.2223 299.4476 -68.0945 -39.5045 561654.3652 -0.3213 -0.3306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7245000 WRITING COORDINATES TO DCD FILE MD.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 4.37792 29.1805 102.879 29.1797 -181.552 11.82 102.879 11.8196 71.0027 GPRESSURE: 7246000 81.1676 80.2135 163.178 66.284 -113.828 29.4814 26.2507 -7.05588 37.0534 PRESSAVG: 7246000 19.3792 -1.72817 -17.6253 -1.72814 10.3573 0.649475 -17.6252 0.649473 -4.51781 GPRESSAVG: 7246000 19.1826 -1.78852 -17.3348 -1.61139 10.3799 0.633472 -17.7226 0.287215 -4.40349 TIMING: 7246000 CPU: 18840.8, 0.0027492/step Wall: 18840.8, 0.0027492/step, 2.10314 hours remaining, 211.156250 MB of memory in use. ENERGY: 7246000 585.6811 1786.0736 1792.7780 96.0263 -212220.9614 18097.2641 0.0000 0.0000 34726.7035 -155136.4347 301.1680 -189863.1382 -155046.1048 299.7126 -35.3906 1.4642 561531.0353 8.4062 8.3863 PRESSURE: 7247000 -262.226 58.1197 43.5859 58.1191 -6.83586 -8.81476 43.586 -8.81472 142.264 GPRESSURE: 7247000 -186.148 105.445 27.8079 54.0813 32.9345 25.2315 42.9344 -12.0479 122.701 PRESSAVG: 7247000 4.14482 -9.58587 -21.9662 -9.58589 2.82562 13.1994 -21.9662 13.1995 14.6433 GPRESSAVG: 7247000 4.09708 -9.36676 -22.124 -9.60352 2.85606 13.5998 -21.4745 13.2627 14.595 TIMING: 7247000 CPU: 18843.4, 0.00257651/step Wall: 18843.4, 0.00257651/step, 1.97032 hours remaining, 211.156250 MB of memory in use. ENERGY: 7247000 632.4280 1774.1563 1756.2498 98.9371 -212073.3645 18217.2214 0.0000 0.0000 34613.4505 -154980.9214 300.1858 -189594.3719 -154889.3363 299.8881 -42.2661 -10.1709 561891.9634 7.2046 7.1827 PRESSURE: 7248000 -9.00656 13.1355 55.7339 13.1356 82.8516 151.382 55.7339 151.381 -122.85 GPRESSURE: 7248000 3.67783 51.7215 54.2813 7.6428 100.507 184.173 22.0202 140.261 -58.4591 PRESSAVG: 7248000 -26.9631 -2.95934 40.5458 -2.95932 21.2724 -8.88443 40.5458 -8.88443 1.1137 GPRESSAVG: 7248000 -26.9316 -2.52888 40.8763 -3.28893 21.2293 -8.79714 40.0689 -8.76947 1.36597 TIMING: 7248000 CPU: 18846, 0.00257188/step Wall: 18846, 0.00257188/step, 1.96606 hours remaining, 211.156250 MB of memory in use. ENERGY: 7248000 594.7580 1727.5972 1739.8321 106.6183 -212513.5457 18318.8683 0.0000 0.0000 34579.2236 -155446.6483 299.8890 -190025.8719 -155355.9198 299.5518 -16.3349 15.2420 561557.0468 -1.5256 -1.4454 LDB: ============= START OF LOAD BALANCING ============== 18850 LDB: ============== END OF LOAD BALANCING =============== 18850 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18850 LDB: ============= START OF LOAD BALANCING ============== 18850.3 LDB: Largest compute 5842 load 0.024850 is 20.9% of average load 0.119176 LDB: Average compute 0.001349 is 1.1% of average load 0.119176 LDB: TIME 18850.3 LOAD: AVG 0.119176 MAX 0.165055 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.156 MB LDB: TIME 18850.3 LOAD: AVG 0.119176 MAX 0.165055 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: TIME 18850.3 LOAD: AVG 0.119176 MAX 0.165055 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: ============== END OF LOAD BALANCING =============== 18850.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18850.3 PRESSURE: 7249000 115.737 -16.8937 -12.4717 -16.8932 -154.458 130.308 -12.4719 130.309 325.277 GPRESSURE: 7249000 174.187 -90.4359 -35.5132 31.7103 -150.071 104.293 -0.151086 93.8721 361.215 PRESSAVG: 7249000 20.492 -16.6653 -15.8267 -16.6653 -9.42842 -13.5425 -15.8267 -13.5425 -9.17645 GPRESSAVG: 7249000 20.5506 -16.9717 -16.1963 -16.2846 -9.61209 -13.9289 -15.6971 -13.5748 -9.28576 TIMING: 7249000 CPU: 18848.6, 0.00259711/step Wall: 18848.6, 0.00259711/step, 1.98462 hours remaining, 213.730469 MB of memory in use. ENERGY: 7249000 585.7899 1823.9335 1739.3336 98.6823 -212787.8423 18527.3443 0.0000 0.0000 34640.7904 -155371.9684 300.4229 -190012.7588 -155275.2071 299.1177 95.5186 128.4436 561403.4064 0.6290 0.5509 WRITING COORDINATES TO DCD FILE MD.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: 7250000 -54.1231 -99.2704 105.214 -99.2705 -183.724 -105.796 105.214 -105.797 69.8246 GPRESSURE: 7250000 31.8202 -24.8555 47.13 -105.633 -138.505 -92.3588 161.232 -121.177 34.3829 PRESSAVG: 7250000 19.3651 -8.48469 -6.88536 -8.4847 -7.14979 -1.47711 -6.88535 -1.47707 -16.4917 GPRESSAVG: 7250000 19.2694 -8.40072 -7.08376 -8.28671 -6.88925 -1.81848 -7.08711 -1.04023 -16.546 TIMING: 7250000 CPU: 18851.2, 0.00259456/step Wall: 18851.2, 0.00259456/step, 1.98195 hours remaining, 213.855469 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: 7250000 597.2985 1816.5860 1755.3624 90.0490 -212237.3332 18228.2216 0.0000 0.0000 34582.0828 -155167.7329 299.9138 -189749.8157 -155079.2422 299.6193 -56.0073 -24.1005 563304.3391 -1.4255 -1.3886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7250000 PRESSURE: 7251000 105.692 -3.39861 -109.978 -3.39887 -12.6638 -161.022 -109.977 -161.022 230.475 GPRESSURE: 7251000 151.644 42.6047 -124.364 2.35368 24.6478 -142.41 -46.087 -230.245 242.538 PRESSAVG: 7251000 -4.84375 -0.574364 -20.4643 -0.574369 -20.2724 -9.69739 -20.4643 -9.69737 16.6773 GPRESSAVG: 7251000 -4.82617 -0.936699 -20.2167 -0.714628 -20.0074 -9.16304 -20.6959 -10.0458 16.4325 TIMING: 7251000 CPU: 18853.8, 0.00257613/step Wall: 18853.8, 0.00257613/step, 1.96716 hours remaining, 213.855469 MB of memory in use. ENERGY: 7251000 581.2236 1798.0787 1751.0185 99.5595 -212419.7128 18421.2348 0.0000 0.0000 34689.0072 -155079.5906 300.8411 -189768.5978 -154974.8085 299.8184 107.8343 139.6100 560752.4764 -2.8130 -2.8003 PRESSURE: 7252000 89.19 -51.0258 -136.87 -51.0266 -2.77971 -105.933 -136.871 -105.935 64.8946 GPRESSURE: 7252000 126.745 28.1219 -181.739 -55.4939 -29.8223 -33.8374 -72.8639 -133.814 161.258 PRESSAVG: 7252000 9.76083 0.460055 0.230816 0.460091 -33.4628 -7.17451 0.230799 -7.17455 15.8677 GPRESSAVG: 7252000 9.84131 0.531477 0.298637 0.559039 -33.789 -7.20398 0.532259 -7.36356 16.2472 TIMING: 7252000 CPU: 18856.3, 0.00257523/step Wall: 18856.3, 0.00257523/step, 1.96576 hours remaining, 213.855469 MB of memory in use. ENERGY: 7252000 625.8122 1752.4878 1753.5465 102.3689 -212207.4786 18327.4852 0.0000 0.0000 34417.6354 -155228.1427 298.4876 -189645.7781 -155134.4953 299.8825 50.4350 86.0603 562612.0182 -2.6114 -2.5668 LDB: ============= START OF LOAD BALANCING ============== 18860.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18860.4 LDB: =============== DONE WITH MIGRATION ================ 18860.4 LDB: ============= START OF LOAD BALANCING ============== 18860.6 LDB: Largest compute 5843 load 0.024065 is 20.2% of average load 0.119188 LDB: Average compute 0.001345 is 1.1% of average load 0.119188 LDB: TIME 18860.6 LOAD: AVG 0.119188 MAX 0.163752 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.445 MB LDB: TIME 18860.6 LOAD: AVG 0.119188 MAX 0.163752 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.52 MB LDB: TIME 18860.6 LOAD: AVG 0.119188 MAX 0.163752 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.52 MB LDB: ============== END OF LOAD BALANCING =============== 18860.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18860.6 PRESSURE: 7253000 -10.9095 -70.5759 -59.4508 -70.5759 -74.0885 55.9077 -59.4508 55.9075 -74.9017 GPRESSURE: 7253000 -6.39795 -19.5444 -28.5918 -90.515 -22.1832 136.435 -99.951 78.2599 -34.2673 PRESSAVG: 7253000 5.24646 30.314 9.15203 30.314 -7.50499 2.32012 9.15204 2.32016 13.4914 GPRESSAVG: 7253000 5.14487 30.2241 9.21678 30.3251 -7.54371 2.23867 9.6225 2.61328 13.5491 TIMING: 7253000 CPU: 18858.9, 0.00259462/step Wall: 18858.9, 0.00259462/step, 1.97984 hours remaining, 210.839844 MB of memory in use. ENERGY: 7253000 606.7835 1777.2734 1763.4878 101.9684 -212507.0968 18072.8457 0.0000 0.0000 34550.1990 -155634.5391 299.6372 -190184.7381 -155538.8434 298.9892 -53.2999 -20.9495 562486.8834 3.7443 3.7167 PRESSURE: 7254000 15.5189 -61.5083 5.94151 -61.5074 -99.8355 151.382 5.94106 151.383 -184.691 GPRESSURE: 7254000 28.4605 -18.9901 90.8544 29.9691 -76.8604 143.234 -99.1296 154.949 -121.938 PRESSAVG: 7254000 -29.9415 6.65446 -11.7364 6.65442 8.4541 3.51606 -11.7364 3.51601 32.1735 GPRESSAVG: 7254000 -30.0438 6.55778 -11.9498 7.06121 8.52467 3.78273 -12.0027 2.94109 32.1722 TIMING: 7254000 CPU: 18861.5, 0.00259698/step Wall: 18861.5, 0.00259698/step, 1.98092 hours remaining, 210.839844 MB of memory in use. ENERGY: 7254000 630.5214 1761.6396 1745.2163 107.2719 -212722.6810 18257.1013 0.0000 0.0000 34728.9277 -155492.0028 301.1873 -190220.9304 -155396.7845 298.4764 -89.6692 -56.7794 562514.3458 3.5620 3.5510 PRESSURE: 7255000 43.687 97.0045 199.152 97.0061 -10.2161 -50.7342 199.152 -50.7345 21.8984 GPRESSURE: 7255000 67.4936 187.667 258.884 8.21088 1.48058 20.4123 156.677 -105.945 87.7706 PRESSAVG: 7255000 5.80581 -3.73537 13.4952 -3.73538 -1.23065 17.7439 13.4952 17.7439 -2.51295 GPRESSAVG: 7255000 5.95256 -3.7164 13.6624 -4.10048 -1.17894 17.5847 13.7643 18.4278 -2.65968 TIMING: 7255000 CPU: 18864.1, 0.0025831/step Wall: 18864.1, 0.0025831/step, 1.96961 hours remaining, 210.839844 MB of memory in use. ENERGY: 7255000 600.0973 1828.2572 1734.8832 102.9028 -212617.0383 18421.0920 0.0000 0.0000 34337.3979 -155592.4080 297.7917 -189929.8059 -155495.0260 298.3867 18.4564 52.2483 560340.9979 0.6874 0.7046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7255000 WRITING COORDINATES TO DCD FILE MD.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 -92.9311 -218.792 215.37 -218.791 -176.994 167.018 215.37 167.019 -323.31 GPRESSURE: 7256000 -57.0261 -197.365 239.418 -291.166 -129.984 191.317 152.711 199.724 -307.525 PRESSAVG: 7256000 -2.75757 -6.60454 16.7567 -6.60458 -24.2585 1.259 16.7567 1.25898 15.3285 GPRESSAVG: 7256000 -2.59979 -6.38628 16.5508 -6.68006 -24.3382 1.12018 16.6958 1.20896 15.3432 TIMING: 7256000 CPU: 18866.8, 0.00264319/step Wall: 18866.8, 0.00264319/step, 2.0147 hours remaining, 210.839844 MB of memory in use. ENERGY: 7256000 596.2274 1785.0218 1713.6922 102.8042 -211913.0260 18012.9590 0.0000 0.0000 34552.8604 -155149.4610 299.6603 -189702.3214 -155057.8910 299.0206 -197.7452 -164.8450 562848.8517 -3.8958 -3.8649 LDB: ============= START OF LOAD BALANCING ============== 18870.8 LDB: ============== END OF LOAD BALANCING =============== 18870.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18870.8 LDB: ============= START OF LOAD BALANCING ============== 18871 LDB: Largest compute 5842 load 0.025344 is 21.3% of average load 0.119145 LDB: Average compute 0.001345 is 1.1% of average load 0.119145 LDB: TIME 18871.1 LOAD: AVG 0.119145 MAX 0.160731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.281 MB LDB: TIME 18871.1 LOAD: AVG 0.119145 MAX 0.160731 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 18871.1 LOAD: AVG 0.119145 MAX 0.160731 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18871.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18871.1 PRESSURE: 7257000 -249.197 84.3398 58.9909 84.34 -48.8865 23.6848 58.9909 23.6849 -224.518 GPRESSURE: 7257000 -220.829 29.3413 11.1849 73.9531 -28.6923 -39.0174 58.9355 -12.2967 -174.533 PRESSAVG: 7257000 -7.84518 -4.72407 34.6998 -4.72407 5.47261 37.8635 34.6997 37.8635 3.21943 GPRESSAVG: 7257000 -7.95588 -5.04449 34.7031 -4.25161 5.89077 37.9892 34.4473 37.5639 2.96432 TIMING: 7257000 CPU: 18869.3, 0.00258721/step Wall: 18869.3, 0.00258721/step, 1.97131 hours remaining, 210.835938 MB of memory in use. ENERGY: 7257000 647.8703 1804.6781 1753.8238 114.9190 -212000.8086 18068.6846 0.0000 0.0000 34463.3024 -155147.5305 298.8836 -189610.8329 -155049.7182 300.1742 -174.2003 -141.3516 562815.9638 0.2823 0.2997 PRESSURE: 7258000 -165.649 -20.982 103.042 -20.9819 -275.858 -48.17 103.042 -48.1703 47.2199 GPRESSURE: 7258000 -114.613 -103.432 172.647 6.08114 -248.232 -73.071 -12.6131 -75.9604 74.8538 PRESSAVG: 7258000 -13.2687 -0.694263 23.4862 -0.694266 12.008 -26.1919 23.4862 -26.192 4.99739 GPRESSAVG: 7258000 -13.0933 -0.391405 23.3649 -0.989019 11.7825 -26.0366 23.4055 -26.2784 4.89615 TIMING: 7258000 CPU: 18871.9, 0.00257167/step Wall: 18871.9, 0.00257167/step, 1.95875 hours remaining, 210.835938 MB of memory in use. ENERGY: 7258000 562.9892 1789.2451 1746.7090 91.4636 -212022.6328 17986.7662 0.0000 0.0000 34523.2816 -155322.1782 299.4038 -189845.4597 -155222.7344 299.1716 -131.4292 -95.9973 563452.2477 1.2456 1.1951 PRESSURE: 7259000 -60.4566 -32.432 95.6078 -32.4319 -114.065 157.24 95.6082 157.24 48.5299 GPRESSURE: 7259000 -18.9615 -19.2885 74.9401 -74.4937 -65.0114 88.5202 55.1177 191.558 60.3356 PRESSAVG: 7259000 -19.7125 -10.781 17.1546 -10.7809 -19.2394 18.5356 17.1546 18.5356 33.6673 GPRESSAVG: 7259000 -19.7995 -11.0818 17.283 -10.7142 -19.2612 18.2106 17.2496 18.9652 33.84 TIMING: 7259000 CPU: 18874.5, 0.00257705/step Wall: 18874.5, 0.00257705/step, 1.96214 hours remaining, 210.835938 MB of memory in use. ENERGY: 7259000 621.4430 1798.5609 1748.8957 98.7145 -212277.2605 18323.8942 0.0000 0.0000 34502.4818 -155183.2704 299.2234 -189685.7522 -155087.9977 299.4699 -41.9974 -7.8791 562816.0941 -1.7615 -1.7402 PRESSURE: 7260000 -49.731 1.08249 -159.508 1.0824 17.3968 -89.3904 -159.509 -89.3901 138.666 GPRESSURE: 7260000 25.9717 18.042 -232.373 -45.8146 25.3482 -79.6091 -163.362 -128.834 146.764 PRESSAVG: 7260000 4.25884 -22.994 4.81799 -22.994 -4.17109 10.4733 4.81796 10.4733 -7.0587 GPRESSAVG: 7260000 4.28509 -22.515 5.21635 -23.5568 -4.38574 10.6857 4.77894 10.3362 -6.86322 TIMING: 7260000 CPU: 18877.1, 0.00258042/step Wall: 18877.1, 0.00258042/step, 1.96399 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: 7260000 581.0443 1751.6791 1749.6055 93.5058 -212389.3778 18384.7388 0.0000 0.0000 34479.5910 -155349.2133 299.0249 -189828.8042 -155249.4770 299.4841 35.4440 66.0280 562970.1146 -2.3237 -2.3213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7260000 WRITING COORDINATES TO DCD FILE MD.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 ============== 18881.1 LDB: ============== END OF LOAD BALANCING =============== 18881.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18881.1 LDB: ============= START OF LOAD BALANCING ============== 18881.4 LDB: Largest compute 5842 load 0.025247 is 21.2% of average load 0.119218 LDB: Average compute 0.001346 is 1.1% of average load 0.119218 LDB: TIME 18881.4 LOAD: AVG 0.119218 MAX 0.163067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.094 MB LDB: TIME 18881.4 LOAD: AVG 0.119218 MAX 0.163067 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.094 MB LDB: TIME 18881.4 LOAD: AVG 0.119218 MAX 0.163067 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.094 MB LDB: ============== END OF LOAD BALANCING =============== 18881.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18881.4 PRESSURE: 7261000 -13.0567 209.07 82.0298 209.071 159.782 -248.826 82.0305 -248.826 0.947968 GPRESSURE: 7261000 47.7892 185.423 -5.87678 128.22 206.108 -260.367 97.1774 -183.187 -3.43999 PRESSAVG: 7261000 -14.163 -12.0235 -28.875 -12.0235 13.0308 -17.3688 -28.875 -17.3687 15.7102 GPRESSAVG: 7261000 -14.0399 -12.3528 -29.385 -11.8869 12.9906 -17.4984 -28.0382 -17.2926 15.8841 TIMING: 7261000 CPU: 18879.7, 0.00262139/step Wall: 18879.7, 0.00262139/step, 1.99444 hours remaining, 211.746094 MB of memory in use. ENERGY: 7261000 592.5910 1775.0493 1749.1952 101.9007 -212458.5470 18256.8624 0.0000 0.0000 34584.6509 -155398.2975 299.9360 -189982.9484 -155304.8454 299.1494 49.2243 83.4858 561301.4800 4.8593 4.9449 PRESSURE: 7262000 -17.3279 76.2342 58.3686 76.2337 -152.659 -200.514 58.3671 -200.515 -103.642 GPRESSURE: 7262000 -19.4458 47.2416 37.2782 95.757 -126.765 -174.296 23.7983 -186.949 -39.0928 PRESSAVG: 7262000 14.4174 23.4762 30.5078 23.4762 -10.5099 29.1552 30.5078 29.1552 3.01524 GPRESSAVG: 7262000 14.2582 23.1792 30.4294 23.6426 -10.2924 29.1747 30.152 28.9979 2.70906 TIMING: 7262000 CPU: 18882.3, 0.00258091/step Wall: 18882.3, 0.00258091/step, 1.96293 hours remaining, 211.746094 MB of memory in use. ENERGY: 7262000 590.6090 1840.5307 1751.2793 106.4162 -212221.7231 17997.1563 0.0000 0.0000 34443.2469 -155492.4848 298.7097 -189935.7317 -155416.1332 299.0705 -91.2098 -61.7677 561703.7690 2.3076 2.2250 PRESSURE: 7263000 -127.536 -2.85013 31.9431 -2.8512 -29.359 -93.0554 31.943 -93.0546 43.834 GPRESSURE: 7263000 -51.5896 25.4806 8.62521 18.393 -31.6511 -111.142 28.8153 -54.828 73.3655 PRESSAVG: 7263000 14.8894 -4.85466 19.2526 -4.85466 7.73038 3.19628 19.2526 3.1963 2.17618 GPRESSAVG: 7263000 14.9693 -4.4223 19.8372 -4.70966 7.4508 3.3916 18.9643 3.31064 2.36407 TIMING: 7263000 CPU: 18884.8, 0.00257355/step Wall: 18884.8, 0.00257355/step, 1.95662 hours remaining, 211.746094 MB of memory in use. ENERGY: 7263000 593.9109 1719.9838 1765.3164 95.5310 -212402.7033 18217.8878 0.0000 0.0000 34397.0053 -155613.0680 298.3087 -190010.0734 -155520.9983 298.5855 -37.6869 -3.2917 561339.5704 8.2653 8.2614 PRESSURE: 7264000 -437.332 -146.69 -33.391 -146.69 81.7603 -88.4691 -33.3921 -88.4695 -158.641 GPRESSURE: 7264000 -351.999 -60.0135 69.837 -190.97 75.1935 -70.9239 -91.3162 -90.099 -127.527 PRESSAVG: 7264000 -20.7367 4.44528 13.3459 4.44528 -25.1327 13.7322 13.3459 13.7322 50.344 GPRESSAVG: 7264000 -20.758 4.51349 13.0746 4.37966 -24.8466 13.4909 13.4636 13.6992 50.1691 TIMING: 7264000 CPU: 18887.4, 0.00258223/step Wall: 18887.4, 0.00258223/step, 1.96249 hours remaining, 211.746094 MB of memory in use. ENERGY: 7264000 605.4272 1724.4946 1744.5038 93.8961 -212061.7285 17919.0617 0.0000 0.0000 34302.9829 -155671.3622 297.4933 -189974.3451 -155575.2511 298.3718 -171.4040 -134.7774 562836.2466 1.4915 1.5215 LDB: ============= START OF LOAD BALANCING ============== 18891.5 LDB: ============== END OF LOAD BALANCING =============== 18891.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18891.5 LDB: ============= START OF LOAD BALANCING ============== 18891.7 LDB: Largest compute 5842 load 0.023738 is 19.9% of average load 0.119199 LDB: Average compute 0.001345 is 1.1% of average load 0.119199 LDB: TIME 18891.7 LOAD: AVG 0.119199 MAX 0.161145 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.547 MB LDB: TIME 18891.7 LOAD: AVG 0.119199 MAX 0.161145 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 18891.7 LOAD: AVG 0.119199 MAX 0.161145 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: ============== END OF LOAD BALANCING =============== 18891.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18891.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7265000 WRITING COORDINATES TO RESTART FILE AT STEP 7265000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7265000 -0.0756812 4.54894 127.724 4.54934 -267.588 165.205 127.725 165.208 80.1409 GPRESSURE: 7265000 -22.5777 23.1068 54.2337 -36.3032 -186.108 187.34 140.782 137.148 124.943 PRESSAVG: 7265000 4.75346 -10.0431 17.2585 -10.0431 -9.75892 8.63072 17.2585 8.63074 -1.00555 GPRESSAVG: 7265000 4.77569 -10.3694 17.0484 -10.1985 -9.83138 8.93542 17.3523 9.09309 -0.997847 TIMING: 7265000 CPU: 18890, 0.00259449/step Wall: 18890, 0.00259449/step, 1.97109 hours remaining, 211.425781 MB of memory in use. ENERGY: 7265000 606.5258 1798.5920 1770.6165 109.1439 -212846.5091 18419.6550 0.0000 0.0000 34448.3563 -155693.6196 298.7540 -190141.9759 -155591.7991 297.9070 -62.5076 -27.9143 560932.3327 -2.0037 -2.0178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7265000 WRITING VELOCITIES TO RESTART FILE AT STEP 7265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7266000 -5.6205 -131.77 -143.968 -131.771 -39.339 -189.994 -143.967 -189.996 9.21645 GPRESSURE: 7266000 66.1711 -225.7 -156.778 -60.035 -5.10493 -171.121 -124.268 -204.138 -5.80347 PRESSAVG: 7266000 17.966 11.9232 -4.88493 11.9231 -12.3236 7.42638 -4.88493 7.42633 -32.8119 GPRESSAVG: 7266000 18.093 11.9217 -4.77101 12.2293 -12.0828 7.46466 -4.87402 6.87239 -33.0049 TIMING: 7266000 CPU: 18892.6, 0.00258437/step Wall: 18892.6, 0.00258437/step, 1.96268 hours remaining, 211.425781 MB of memory in use. ENERGY: 7266000 644.4974 1771.8291 1752.0892 99.2502 -212826.4966 18393.1161 0.0000 0.0000 34624.8580 -155540.8567 300.2847 -190165.7147 -155443.6926 298.5224 -11.9144 18.4209 562571.8425 -9.0565 -8.9982 PRESSURE: 7267000 -135.516 -0.334926 -27.8044 -0.335253 -234.722 -113.417 -27.8043 -113.417 -53.9176 GPRESSURE: 7267000 -94.0868 52.7045 -57.8335 34.3644 -200.956 -158.585 99.4109 -94.6399 -39.3425 PRESSAVG: 7267000 6.37211 22.2655 -3.37186 22.2655 -2.45809 -17.3366 -3.37185 -17.3366 -16.7183 GPRESSAVG: 7267000 6.06912 22.3325 -3.09569 21.8866 -2.61719 -17.5527 -3.98692 -16.9338 -16.436 TIMING: 7267000 CPU: 18895.2, 0.00257418/step Wall: 18895.2, 0.00257418/step, 1.95423 hours remaining, 211.425781 MB of memory in use. ENERGY: 7267000 590.1630 1765.1964 1741.7627 102.4303 -212075.4776 17982.1182 0.0000 0.0000 34558.7922 -155335.0149 299.7118 -189893.8071 -155232.3056 298.7111 -141.3855 -111.4619 560999.4810 -4.2681 -4.3280 PRESSURE: 7268000 379.613 78.3547 -134.096 78.3537 290.13 -131.492 -134.096 -131.494 376.357 GPRESSURE: 7268000 442.968 213.16 -105.388 -13.0467 336.307 -191.686 -33.7376 -66.5923 374.25 PRESSAVG: 7268000 -20.7671 10.0714 4.19696 10.0714 -4.2742 -34.9186 4.19696 -34.9185 32.9734 GPRESSAVG: 7268000 -20.8228 10.0515 4.41876 10.588 -4.18199 -34.7651 4.51944 -35.2845 32.7993 TIMING: 7268000 CPU: 18897.8, 0.00257203/step Wall: 18897.8, 0.00257203/step, 1.95189 hours remaining, 211.425781 MB of memory in use. ENERGY: 7268000 611.8590 1817.9598 1756.1398 99.3332 -212626.6774 18667.1170 0.0000 0.0000 34376.6581 -155297.6105 298.1322 -189674.2687 -155204.7318 299.1618 348.6998 384.5083 561071.7753 2.6440 2.5982 LDB: ============= START OF LOAD BALANCING ============== 18901.8 LDB: ============== END OF LOAD BALANCING =============== 18901.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18901.8 LDB: ============= START OF LOAD BALANCING ============== 18902.1 LDB: Largest compute 5832 load 0.024251 is 20.4% of average load 0.119154 LDB: Average compute 0.001344 is 1.1% of average load 0.119154 LDB: TIME 18902.1 LOAD: AVG 0.119154 MAX 0.163978 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.609 MB LDB: TIME 18902.1 LOAD: AVG 0.119154 MAX 0.163978 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.816 MB LDB: TIME 18902.1 LOAD: AVG 0.119154 MAX 0.163978 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.816 MB LDB: ============== END OF LOAD BALANCING =============== 18902.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18902.1 PRESSURE: 7269000 137.443 -130.233 64.7011 -130.233 137.962 230.555 64.7007 230.555 -66.8136 GPRESSURE: 7269000 193.739 -112.093 85.1683 -144.032 171.201 119.358 50.9365 218.958 -70.5308 PRESSAVG: 7269000 30.6228 -14.5532 19.9459 -14.5532 -42.4097 -3.5418 19.9459 -3.54181 13.7376 GPRESSAVG: 7269000 30.6515 -14.9595 19.7063 -14.7597 -42.4197 -3.5877 19.951 -3.52128 13.9548 TIMING: 7269000 CPU: 18900.3, 0.00259235/step Wall: 18900.3, 0.00259235/step, 1.96659 hours remaining, 211.296875 MB of memory in use. ENERGY: 7269000 576.3302 1707.8981 1740.0755 98.5766 -212543.7990 18366.9137 0.0000 0.0000 34634.0415 -155419.9635 300.3644 -190054.0050 -155332.8821 299.0239 69.5307 98.1363 561257.4184 0.6502 0.7289 PRESSURE: 7270000 -189.458 63.6482 2.0976 63.6493 -143.264 48.349 2.09761 48.3483 -84.587 GPRESSURE: 7270000 -131.461 42.2825 21.0153 36.8928 -143.46 62.6336 17.5952 25.7973 -41.6075 PRESSAVG: 7270000 56.3547 -6.9618 2.5464 -6.96179 5.68924 25.2339 2.54639 25.2339 -45.7826 GPRESSAVG: 7270000 56.6971 -7.11225 3.11596 -7.54578 5.53875 25.2287 2.24304 25.2058 -45.9677 TIMING: 7270000 CPU: 18902.9, 0.0025774/step Wall: 18902.9, 0.0025774/step, 1.95453 hours remaining, 211.296875 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: 7270000 594.5554 1837.4571 1762.1863 116.5552 -212238.2359 18168.0620 0.0000 0.0000 34602.3407 -155157.0792 300.0894 -189759.4199 -155066.6475 299.9170 -139.1028 -105.5096 562343.5533 5.4204 5.4227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7270000 WRITING COORDINATES TO DCD FILE MD.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 -115.432 -119.088 64.7444 -119.088 201.971 81.9339 64.7446 81.9338 112.143 GPRESSURE: 7271000 -135.001 -168.505 13.1934 -44.9664 226.131 30.107 76.9078 99.4924 204.207 PRESSAVG: 7271000 -17.2974 1.25619 8.30471 1.25617 20.6515 -4.31963 8.3047 -4.31962 -15.6329 GPRESSAVG: 7271000 -17.323 1.31974 8.4495 1.91502 20.7978 -4.2716 8.2181 -4.34981 -15.7993 TIMING: 7271000 CPU: 18905.6, 0.00267455/step Wall: 18905.6, 0.00267455/step, 2.02746 hours remaining, 211.296875 MB of memory in use. ENERGY: 7271000 641.1090 1829.8435 1765.5058 106.1995 -212212.0955 18198.0986 0.0000 0.0000 34718.1725 -154953.1666 301.0940 -189671.3391 -154863.0339 300.5456 66.2277 98.4455 560312.6317 -4.0930 -4.1082 PRESSURE: 7272000 -105.23 -172.977 -55.9624 -172.978 -188.861 64.0887 -55.962 64.0897 -307.231 GPRESSURE: 7272000 -54.9626 -180.364 -53.4524 -91.7163 -150.996 87.7833 -61.9662 137.955 -293.397 PRESSAVG: 7272000 6.31758 -12.7844 -19.6571 -12.7845 -9.97543 -12.4814 -19.6571 -12.4814 -3.34904 GPRESSAVG: 7272000 6.10867 -12.6603 -19.9315 -12.8953 -9.86827 -11.9064 -19.4214 -12.5834 -3.2191 TIMING: 7272000 CPU: 18908.2, 0.00257106/step Wall: 18908.2, 0.00257106/step, 1.94829 hours remaining, 211.296875 MB of memory in use. ENERGY: 7272000 609.5038 1774.6334 1768.4122 110.4612 -211742.2495 17970.8473 0.0000 0.0000 34747.7151 -154760.6767 301.3502 -189508.3918 -154672.3437 300.3553 -200.4409 -166.4517 563707.3336 -2.3356 -2.3262 LDB: ============= START OF LOAD BALANCING ============== 18912.2 LDB: ============== END OF LOAD BALANCING =============== 18912.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18912.2 LDB: ============= START OF LOAD BALANCING ============== 18912.5 LDB: Largest compute 5842 load 0.024258 is 20.4% of average load 0.119169 LDB: Average compute 0.001348 is 1.1% of average load 0.119169 LDB: TIME 18912.5 LOAD: AVG 0.119169 MAX 0.166723 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.605 MB LDB: TIME 18912.5 LOAD: AVG 0.119169 MAX 0.166723 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.809 MB LDB: TIME 18912.5 LOAD: AVG 0.119169 MAX 0.166723 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18912.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18912.5 PRESSURE: 7273000 -357.239 8.00854 105.126 8.00838 -33.5888 -123.822 105.126 -123.822 -90.1885 GPRESSURE: 7273000 -355.983 3.19105 54.7717 23.7349 3.68933 -156.67 153.642 -169.976 -25.7366 PRESSAVG: 7273000 -6.84281 6.1789 -35.0111 6.17888 -16.8369 -1.29998 -35.0111 -1.30001 12.8669 GPRESSAVG: 7273000 -6.94613 6.62169 -35.0613 5.50839 -16.9008 -1.74789 -34.9271 -1.19785 12.8014 TIMING: 7273000 CPU: 18910.8, 0.00258766/step Wall: 18910.8, 0.00258766/step, 1.96015 hours remaining, 211.414062 MB of memory in use. ENERGY: 7273000 579.4802 1830.5239 1743.5325 109.5996 -211966.4804 17883.3442 0.0000 0.0000 34519.0823 -155300.9177 299.3674 -189820.0000 -155209.1150 299.7899 -160.3388 -126.0100 560813.2656 -3.6042 -3.6819 PRESSURE: 7274000 -121.936 35.1495 -91.1356 35.1501 -53.2736 -90.0802 -91.1354 -90.0794 -234.386 GPRESSURE: 7274000 -121.782 -33.9393 -57.3156 60.9995 -43.0973 -65.8287 -137.049 -63.6124 -145.789 PRESSAVG: 7274000 9.18231 -1.82348 8.01227 -1.82351 -15.175 -1.79621 8.01222 -1.79623 15.8378 GPRESSAVG: 7274000 9.27291 -2.17241 8.25842 -1.78526 -15.3193 -1.87462 7.15599 -1.80199 15.8348 TIMING: 7274000 CPU: 18913.3, 0.00256805/step Wall: 18913.3, 0.00256805/step, 1.94459 hours remaining, 211.414062 MB of memory in use. ENERGY: 7274000 591.1876 1752.1853 1736.1148 86.0449 -212071.4061 18173.1411 0.0000 0.0000 34632.6038 -155100.1286 300.3519 -189732.7325 -155003.6546 299.5965 -136.5321 -103.5560 562705.4035 3.2817 3.2628 PRESSURE: 7275000 121.595 -32.2839 -28.1342 -32.2838 -93.0136 72.556 -28.1329 72.5568 -206.081 GPRESSURE: 7275000 170.408 -16.3232 24.1848 -23.9946 -44.5364 -23.1098 -136.838 117.185 -215.393 PRESSAVG: 7275000 44.2282 -18.5677 25.0231 -18.5677 -36.4613 17.5453 25.0231 17.5454 11.725 GPRESSAVG: 7275000 43.9807 -18.6824 24.9079 -18.1348 -36.2817 17.112 25.8106 17.6398 11.6699 TIMING: 7275000 CPU: 18915.9, 0.00257641/step Wall: 18915.9, 0.00257641/step, 1.9502 hours remaining, 211.414062 MB of memory in use. ENERGY: 7275000 601.4033 1745.1992 1757.0826 111.2216 -212446.9274 18333.3860 0.0000 0.0000 34613.4820 -155285.1527 300.1861 -189898.6347 -155192.1482 299.1795 -59.1667 -29.8406 563143.0397 6.4973 6.4563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7275000 WRITING COORDINATES TO DCD FILE MD.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 -25.5204 238.092 129.043 238.091 -20.3378 47.3738 129.044 47.3735 -111.056 GPRESSURE: 7276000 8.51478 169.61 195.142 309.113 -0.074133 75.3083 71.9681 44.3924 -68.2957 PRESSAVG: 7276000 16.9926 2.75645 7.77148 2.75646 -5.30144 20.884 7.77146 20.884 -4.83303 GPRESSAVG: 7276000 17.1136 2.66334 7.73691 2.98938 -5.30375 20.8235 7.77099 20.707 -4.95184 TIMING: 7276000 CPU: 18918.5, 0.00258534/step Wall: 18918.5, 0.00258534/step, 1.95624 hours remaining, 211.414062 MB of memory in use. ENERGY: 7276000 618.8290 1778.4024 1753.1285 109.3725 -212534.3737 18384.3947 0.0000 0.0000 34276.9003 -155613.3464 297.2671 -189890.2467 -155520.8178 298.6243 -52.3048 -19.9517 562095.8334 2.2861 2.2860 LDB: ============= START OF LOAD BALANCING ============== 18922.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18922.5 LDB: =============== DONE WITH MIGRATION ================ 18922.5 LDB: ============= START OF LOAD BALANCING ============== 18922.8 LDB: Largest compute 5842 load 0.024169 is 20.3% of average load 0.119154 LDB: Average compute 0.001345 is 1.1% of average load 0.119154 LDB: TIME 18922.8 LOAD: AVG 0.119154 MAX 0.165407 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 18922.8 LOAD: AVG 0.119154 MAX 0.165407 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 18922.8 LOAD: AVG 0.119154 MAX 0.165407 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18922.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18922.8 PRESSURE: 7277000 191.177 -3.91639 -57.5835 -3.9165 187.799 -96.793 -57.5834 -96.794 20.418 GPRESSURE: 7277000 216.34 -56.4328 44.6562 3.97717 203.125 -31.526 -71.1626 -126.486 78.393 PRESSAVG: 7277000 8.27019 8.92493 -13.731 8.92493 24.0754 -1.56962 -13.7309 -1.56964 -21.2854 GPRESSAVG: 7277000 8.30841 8.9771 -13.6638 8.57279 23.915 -1.4628 -14.3938 -1.35725 -21.2651 TIMING: 7277000 CPU: 18921.1, 0.00259452/step Wall: 18921.1, 0.00259452/step, 1.96247 hours remaining, 213.859375 MB of memory in use. ENERGY: 7277000 582.3945 1768.3596 1735.8010 98.6766 -212629.3551 18479.1414 0.0000 0.0000 34312.5026 -155652.4794 297.5758 -189964.9820 -155560.3101 298.4690 133.1310 165.9526 559582.8937 3.6867 3.6528 PRESSURE: 7278000 -317.529 -80.6545 53.1522 -80.6564 -76.2766 -46.9709 53.1513 -46.9698 -333.129 GPRESSURE: 7278000 -281.812 -101.047 1.44773 -10.8656 -47.9411 -90.7551 53.5087 9.42625 -311.097 PRESSAVG: 7278000 -2.37723 -1.45937 -10.4053 -1.45935 15.853 30.9726 -10.4052 30.9726 -11.3702 GPRESSAVG: 7278000 -2.42467 -1.87166 -10.5194 -1.25903 15.9421 31.0976 -9.79852 30.9012 -11.4951 TIMING: 7278000 CPU: 18923.7, 0.0025779/step Wall: 18923.7, 0.0025779/step, 1.94918 hours remaining, 213.929688 MB of memory in use. ENERGY: 7278000 631.2182 1778.1021 1753.9166 98.0910 -212116.8467 17739.7905 0.0000 0.0000 34456.9267 -155658.8016 298.8283 -190115.7283 -155565.2999 298.4892 -242.3117 -213.6167 560662.2931 0.7018 0.6741 PRESSURE: 7279000 -202.766 -231.727 -73.395 -231.728 -80.916 -48.2432 -73.3935 -48.2437 -75.7148 GPRESSURE: 7279000 -158.214 -293.779 -1.86498 -256.081 -25.6625 -149.476 -32.3842 -6.44251 -75.9049 PRESSAVG: 7279000 -15.8424 -4.27075 27.0425 -4.27079 16.4424 19.7094 27.0425 19.7093 -0.897233 GPRESSAVG: 7279000 -15.7413 -4.74215 26.9919 -4.24091 16.357 19.5791 27.3958 19.6916 -0.840574 TIMING: 7279000 CPU: 18926.2, 0.0025728/step Wall: 18926.2, 0.0025728/step, 1.94461 hours remaining, 213.929688 MB of memory in use. ENERGY: 7279000 611.0785 1771.2767 1742.5971 92.7355 -212344.0084 18166.4725 0.0000 0.0000 34576.4045 -155383.4436 299.8645 -189959.8481 -155281.7494 299.0155 -119.7988 -86.5937 561124.4692 -0.0991 -0.0750 PRESSURE: 7280000 -150.538 -17.9365 -63.2645 -17.937 -37.0366 -115.078 -63.2651 -115.078 -32.7719 GPRESSURE: 7280000 -100.736 79.0309 -162.807 -92.0282 -51.5634 -119.071 -99.4948 -154.016 17.8193 PRESSAVG: 7280000 -7.40584 28.6531 -7.5731 28.6531 -5.64482 5.80203 -7.5731 5.80204 -7.91468 GPRESSAVG: 7280000 -7.62605 29.0443 -7.69469 28.8097 -5.54966 5.29656 -7.67109 6.25624 -7.93222 TIMING: 7280000 CPU: 18928.8, 0.00257201/step Wall: 18928.8, 0.00257201/step, 1.9433 hours remaining, 213.929688 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: 7280000 588.1338 1830.6344 1738.2938 104.4740 -212344.2082 18066.6419 0.0000 0.0000 34380.0449 -155635.9854 298.1616 -190016.0303 -155547.6742 299.2812 -73.4488 -44.8267 561300.3458 -6.9885 -7.0360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7280000 WRITING COORDINATES TO DCD FILE MD.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 ============== 18932.9 LDB: ============== END OF LOAD BALANCING =============== 18932.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18932.9 LDB: ============= START OF LOAD BALANCING ============== 18933.1 LDB: Largest compute 5842 load 0.024330 is 20.4% of average load 0.119162 LDB: Average compute 0.001344 is 1.1% of average load 0.119162 LDB: TIME 18933.1 LOAD: AVG 0.119162 MAX 0.163171 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 18933.1 LOAD: AVG 0.119162 MAX 0.163171 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: TIME 18933.1 LOAD: AVG 0.119162 MAX 0.163171 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: ============== END OF LOAD BALANCING =============== 18933.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18933.1 PRESSURE: 7281000 -126.417 100.262 20.013 100.261 253.232 -63.5623 20.0115 -63.5626 -33.4479 GPRESSURE: 7281000 -76.5458 113.067 -31.9931 186.493 270.036 46.3439 51.3836 -75.4497 -15.8959 PRESSAVG: 7281000 10.6674 24.855 -18.5613 24.8551 -1.84966 -8.14462 -18.5612 -8.14466 -5.35312 GPRESSAVG: 7281000 10.6457 25.2003 -18.6526 24.2704 -1.59719 -7.3569 -18.4783 -8.48186 -5.68248 TIMING: 7281000 CPU: 18931.4, 0.00261086/step Wall: 18931.4, 0.00261086/step, 1.97192 hours remaining, 210.785156 MB of memory in use. ENERGY: 7281000 631.9629 1833.5198 1724.8736 99.3613 -212382.3846 18283.4854 0.0000 0.0000 34472.1693 -155337.0122 298.9605 -189809.1815 -155245.4686 299.3886 31.1224 59.1980 560952.9205 1.1549 1.1220 PRESSURE: 7282000 183.009 -17.5405 -136.223 -17.5405 10.3566 -61.7407 -136.223 -61.7411 -42.8906 GPRESSURE: 7282000 145.272 -63.1555 -207.815 -39.4003 142.73 -96.9894 -158.198 -125.798 -47.7254 PRESSAVG: 7282000 -6.10092 5.44199 -42.8815 5.44198 22.6556 1.81946 -42.8816 1.81947 -12.0667 GPRESSAVG: 7282000 -6.20004 5.63484 -42.4901 5.34362 22.2921 1.66524 -43.5831 2.19397 -11.6797 TIMING: 7282000 CPU: 18934, 0.00258616/step Wall: 18934, 0.00258616/step, 1.95255 hours remaining, 210.988281 MB of memory in use. ENERGY: 7282000 594.4041 1807.4749 1744.2979 97.5749 -212498.4099 18482.8490 0.0000 0.0000 34395.2456 -155376.5635 298.2934 -189771.8091 -155290.2090 299.3112 50.1584 80.0921 562589.3345 1.4960 1.4708 PRESSURE: 7283000 47.9089 -92.7279 -44.6972 -92.7268 -178.989 67.8125 -44.6974 67.812 -120.91 GPRESSURE: 7283000 65.7528 -5.40854 -87.6699 -93.7927 -161.462 71.4378 -17.9726 45.4319 -56.6739 PRESSAVG: 7283000 14.6914 19.8599 -16.0587 19.8599 -6.8387 5.10225 -16.0587 5.10227 -33.863 GPRESSAVG: 7283000 14.7563 19.3271 -16.7453 20.121 -6.73247 5.19202 -15.4157 4.76143 -34.0522 TIMING: 7283000 CPU: 18936.6, 0.00258527/step Wall: 18936.6, 0.00258527/step, 1.95116 hours remaining, 210.988281 MB of memory in use. ENERGY: 7283000 606.5748 1805.6950 1751.6118 92.3168 -212271.2423 18148.3980 0.0000 0.0000 34411.1272 -155455.5187 298.4311 -189866.6459 -155366.0417 298.7168 -83.9966 -50.7943 562886.6591 -8.6701 -8.6761 PRESSURE: 7284000 -77.6462 -89.1447 78.5896 -89.1431 69.3462 125.372 78.5915 125.372 211.155 GPRESSURE: 7284000 -46.2807 -73.1209 182.17 -70.8286 120.299 17.0425 -42.5047 158.664 217.582 PRESSAVG: 7284000 -20.6495 -3.12408 -14.924 -3.12408 -4.46592 0.79792 -14.9241 0.797966 30.0329 GPRESSAVG: 7284000 -20.5773 -3.2762 -14.6776 -3.12668 -4.24854 0.878627 -15.2584 1.0136 29.847 TIMING: 7284000 CPU: 18939.2, 0.00258951/step Wall: 18939.2, 0.00258951/step, 1.95364 hours remaining, 210.988281 MB of memory in use. ENERGY: 7284000 623.4504 1780.0457 1751.1253 106.0097 -212517.2479 18463.0918 0.0000 0.0000 34340.7289 -155452.7960 297.8206 -189793.5249 -155361.6150 298.7176 67.6182 97.2000 562181.7607 1.6391 1.6737 LDB: ============= START OF LOAD BALANCING ============== 18943.2 LDB: ============== END OF LOAD BALANCING =============== 18943.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18943.2 LDB: ============= START OF LOAD BALANCING ============== 18943.5 LDB: Largest compute 5842 load 0.023977 is 20.1% of average load 0.119229 LDB: Average compute 0.001347 is 1.1% of average load 0.119229 LDB: TIME 18943.5 LOAD: AVG 0.119229 MAX 0.164373 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 18943.5 LOAD: AVG 0.119229 MAX 0.164373 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 18943.5 LOAD: AVG 0.119229 MAX 0.164373 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18943.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18943.5 PRESSURE: 7285000 12.3918 -96.3498 66.2501 -96.351 -148.733 222.455 66.251 222.456 119.222 GPRESSURE: 7285000 91.7868 -15.3668 49.6994 -126.517 -89.0766 162.822 -14.3066 277.951 85.5413 PRESSAVG: 7285000 -17.3095 2.18388 -2.32981 2.18391 39.2254 -36.1261 -2.32982 -36.1262 -12.8853 GPRESSAVG: 7285000 -17.3708 2.5955 -1.83717 1.93075 39.3886 -36.0144 -2.91633 -35.8882 -12.975 TIMING: 7285000 CPU: 18941.8, 0.00260109/step Wall: 18941.8, 0.00260109/step, 1.96166 hours remaining, 210.785156 MB of memory in use. ENERGY: 7285000 593.3233 1813.0348 1747.4923 107.4987 -212576.2052 18287.8027 0.0000 0.0000 34482.5198 -155544.5337 299.0503 -190027.0536 -155451.4665 298.4889 -5.7067 29.4171 561528.2876 3.0102 3.0143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7285000 WRITING COORDINATES TO DCD FILE MD.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 -9.74023 84.4337 -23.7308 84.433 94.6235 64.1034 -23.7307 64.1045 62.6119 GPRESSURE: 7286000 45.2116 102.172 -85.2898 85.5041 91.7762 76.022 53.5445 76.0368 109.474 PRESSAVG: 7286000 4.28172 22.7018 -25.0275 22.7018 -22.5093 6.88725 -25.0275 6.88726 29.0745 GPRESSAVG: 7286000 4.25205 22.4488 -25.4534 22.9412 -22.9678 7.04456 -24.5817 6.71415 29.4968 TIMING: 7286000 CPU: 18944.4, 0.00263352/step Wall: 18944.4, 0.00263352/step, 1.98538 hours remaining, 210.785156 MB of memory in use. ENERGY: 7286000 605.1586 1740.2480 1742.3237 97.2602 -212780.6551 18381.8735 0.0000 0.0000 34583.4172 -155630.3741 299.9253 -190213.7913 -155537.7952 298.4195 49.1651 82.1538 562080.6038 3.6156 3.5937 PRESSURE: 7287000 -137.804 -25.8351 56.5321 -25.8343 109.323 5.883 56.5316 5.88243 179.219 GPRESSURE: 7287000 -85.4189 -30.6074 0.907474 48.7381 105.04 -46.7556 52.236 -3.70266 233.042 PRESSAVG: 7287000 -19.9008 27.5665 -6.67985 27.5665 40.9439 12.3316 -6.67982 12.3316 6.34553 GPRESSAVG: 7287000 -20.1441 27.7313 -7.30458 27.5579 41.2183 12.1736 -6.52466 12.1899 6.38245 TIMING: 7287000 CPU: 18947, 0.00258539/step Wall: 18947, 0.00258539/step, 1.94838 hours remaining, 210.785156 MB of memory in use. ENERGY: 7287000 570.1070 1820.4084 1768.4831 105.3972 -212860.8492 18453.0767 0.0000 0.0000 34314.9969 -155828.3797 297.5974 -190143.3767 -155733.3432 298.0165 50.2458 84.2209 561949.7441 9.1295 9.1522 PRESSURE: 7288000 -203.674 -205.778 -133.812 -205.779 112.698 -46.3395 -133.813 -46.3405 -284.356 GPRESSURE: 7288000 -161.181 -254.588 -100.836 -164.891 149.531 -20.4383 -120.532 -18.83 -285.667 PRESSAVG: 7288000 8.93858 -8.86624 12.8542 -8.8662 -46.703 -16.555 12.8542 -16.555 32.0747 GPRESSAVG: 7288000 9.09349 -8.92364 13.5346 -8.89081 -46.9381 -16.3122 12.5864 -16.1751 31.9202 TIMING: 7288000 CPU: 18949.6, 0.0025814/step Wall: 18949.6, 0.0025814/step, 1.94466 hours remaining, 210.785156 MB of memory in use. ENERGY: 7288000 578.6973 1803.4170 1771.1853 104.8893 -212488.7488 18072.8248 0.0000 0.0000 34529.9045 -155627.8306 299.4612 -190157.7351 -155535.5978 298.7010 -125.1106 -99.1058 561922.0628 -1.8966 -1.9748 LDB: ============= START OF LOAD BALANCING ============== 18953.6 LDB: ============== END OF LOAD BALANCING =============== 18953.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18953.6 LDB: ============= START OF LOAD BALANCING ============== 18953.9 LDB: Largest compute 5843 load 0.023936 is 20.1% of average load 0.119169 LDB: Average compute 0.001342 is 1.1% of average load 0.119169 LDB: TIME 18953.9 LOAD: AVG 0.119169 MAX 0.1628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.609 MB LDB: TIME 18953.9 LOAD: AVG 0.119169 MAX 0.1628 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.809 MB LDB: TIME 18953.9 LOAD: AVG 0.119169 MAX 0.1628 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18953.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18953.9 PRESSURE: 7289000 136.319 41.2311 -123.064 41.2314 119.181 171.421 -123.064 171.421 -6.70711 GPRESSURE: 7289000 130.053 -27.4917 -9.80464 32.8618 157.422 176.399 -118.238 212.262 57.5929 PRESSAVG: 7289000 -38.0166 5.86451 -41.1073 5.86447 23.5016 2.32309 -41.1073 2.32314 32.2369 GPRESSAVG: 7289000 -38.0604 6.02638 -41.3716 6.3505 23.5083 2.11084 -41.2167 2.34027 32.2301 TIMING: 7289000 CPU: 18952.2, 0.00259612/step Wall: 18952.2, 0.00259612/step, 1.95502 hours remaining, 212.000000 MB of memory in use. ENERGY: 7289000 584.2087 1817.0316 1726.8534 93.4220 -212758.7179 18391.8725 0.0000 0.0000 34504.3860 -155640.9438 299.2399 -190145.3297 -155548.4647 298.4204 82.9310 115.0225 561990.1559 5.9073 5.8927 PRESSURE: 7290000 -19.6839 -8.36229 112.358 -8.36056 -251.893 92.4219 112.357 92.4229 162.944 GPRESSURE: 7290000 -56.5141 -8.35485 51.2237 59.7699 -207.032 101.74 45.6376 175.72 256.956 PRESSAVG: 7290000 -23.881 -15.2878 34.4611 -15.2878 32.2346 18.3697 34.4612 18.3697 -4.09656 GPRESSAVG: 7290000 -24.043 -15.6439 34.687 -15.6698 32.5957 18.7643 34.235 17.9844 -3.82197 TIMING: 7290000 CPU: 18954.8, 0.00259039/step Wall: 18954.8, 0.00259039/step, 1.94999 hours remaining, 212.000000 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: 7290000 604.8246 1792.2246 1741.1637 96.7167 -212219.7768 18119.0768 0.0000 0.0000 34403.4453 -155462.3251 298.3645 -189865.7704 -155380.6928 298.5005 -36.2110 -2.1966 560812.4436 1.4190 1.5769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7290000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7290000 WRITING COORDINATES TO RESTART FILE AT STEP 7290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7291000 -156.342 48.6506 -51.3148 48.6508 -58.6276 111.376 -51.3154 111.378 -392.745 GPRESSURE: 7291000 -133.004 22.0883 -90.1525 66.4145 3.61345 37.8393 -66.6987 92.4794 -391.639 PRESSAVG: 7291000 -5.17715 4.09448 35.2327 4.09444 7.47625 7.54459 35.2327 7.54454 -10.268 GPRESSAVG: 7291000 -4.97758 3.9338 35.0747 4.18211 7.07015 7.00412 35.0113 7.71758 -10.2034 TIMING: 7291000 CPU: 18957.4, 0.00261978/step Wall: 18957.4, 0.00261978/step, 1.97139 hours remaining, 212.000000 MB of memory in use. ENERGY: 7291000 652.8378 1739.0788 1755.9362 101.7967 -211940.4154 17896.8281 0.0000 0.0000 34257.9515 -155535.9865 297.1027 -189793.9379 -155455.5843 298.9686 -202.5715 -173.6765 561744.5551 -2.6563 -2.7036 PRESSURE: 7292000 31.8094 45.0278 1.77452 45.0277 95.9779 -19.693 1.77486 -19.6929 241.031 GPRESSURE: 7292000 117.988 67.053 -66.0495 -2.47192 69.5912 -26.1907 21.1774 1.30649 287.749 PRESSAVG: 7292000 -14.6417 -28.7787 12.283 -28.7787 6.82794 18.1814 12.283 18.1814 3.13152 GPRESSAVG: 7292000 -14.6832 -29.0982 12.3236 -28.7653 6.67133 18.4875 12.1498 18.1554 3.3001 TIMING: 7292000 CPU: 18960, 0.00258031/step Wall: 18960, 0.00258031/step, 1.94097 hours remaining, 212.000000 MB of memory in use. ENERGY: 7292000 598.6345 1724.8074 1760.1923 109.0547 -212712.6668 18668.8816 0.0000 0.0000 34518.7361 -155332.3602 299.3644 -189851.0964 -155243.7086 299.2302 122.9396 158.4428 561559.7504 -1.5607 -1.5706 LDB: ============= START OF LOAD BALANCING ============== 18964 LDB: ============== END OF LOAD BALANCING =============== 18964 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18964 LDB: ============= START OF LOAD BALANCING ============== 18964.3 LDB: Largest compute 5842 load 0.024520 is 20.6% of average load 0.119211 LDB: Average compute 0.001346 is 1.1% of average load 0.119211 LDB: TIME 18964.3 LOAD: AVG 0.119211 MAX 0.164113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 18964.3 LOAD: AVG 0.119211 MAX 0.164113 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: TIME 18964.3 LOAD: AVG 0.119211 MAX 0.164113 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: ============== END OF LOAD BALANCING =============== 18964.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18964.3 PRESSURE: 7293000 143.405 -64.8469 124.7 -64.8464 31.5087 -10.8246 124.701 -10.8253 -150.795 GPRESSURE: 7293000 178.423 15.1992 76.2656 -191.554 50.2198 -15.2915 85.3868 -12.591 -118.998 PRESSAVG: 7293000 16.8448 20.1078 0.705383 20.1078 -0.858459 -26.7447 0.705348 -26.7447 -18.263 GPRESSAVG: 7293000 16.7702 20.7548 1.05929 20.0661 -0.595116 -26.5903 0.676333 -26.6636 -18.4315 TIMING: 7293000 CPU: 18962.6, 0.00259943/step Wall: 18962.6, 0.00259943/step, 1.95463 hours remaining, 211.156250 MB of memory in use. ENERGY: 7293000 567.2008 1742.6270 1757.9692 97.5303 -212490.1448 18252.8139 0.0000 0.0000 34223.7884 -155848.2150 296.8064 -190072.0035 -155754.8533 299.6958 8.0396 36.5484 562045.7021 -0.7589 -0.7522 PRESSURE: 7294000 -104.543 11.0559 -82.5453 11.0549 -174.226 66.0354 -82.5455 66.0358 173.682 GPRESSURE: 7294000 -78.8161 -36.4146 -81.0672 51.0365 -80.1331 66.2055 -94.8637 124.056 160.198 PRESSAVG: 7294000 0.176459 22.3166 -18.6449 22.3166 -39.1946 11.7752 -18.6449 11.7752 35.7848 GPRESSAVG: 7294000 0.25811 21.7104 -19.3981 22.2741 -39.3655 11.5645 -17.9692 11.8698 35.915 TIMING: 7294000 CPU: 18965.2, 0.00259154/step Wall: 18965.2, 0.00259154/step, 1.94798 hours remaining, 211.355469 MB of memory in use. ENERGY: 7294000 620.2559 1742.7472 1749.5373 88.1267 -212094.8891 18188.5194 0.0000 0.0000 34404.1760 -155301.5264 298.3709 -189705.7025 -155208.7837 298.5906 -35.0290 0.4162 561560.7784 -1.0778 -1.0641 PRESSURE: 7295000 -75.488 25.0676 -7.10379 25.0674 -38.7457 -143.825 -7.10291 -143.825 -131.19 GPRESSURE: 7295000 -74.6475 -37.8882 -96.1442 43.8257 -12.0633 -124.69 -88.4206 -141.586 -62.659 PRESSAVG: 7295000 22.2025 2.58486 12.771 2.58484 -16.2859 -17.8282 12.771 -17.8282 10.7384 GPRESSAVG: 7295000 22.1438 2.38792 13.3605 3.09555 -16.0479 -17.9766 12.3719 -17.6636 10.5326 TIMING: 7295000 CPU: 18967.7, 0.00258511/step Wall: 18967.7, 0.00258511/step, 1.94242 hours remaining, 211.355469 MB of memory in use. ENERGY: 7295000 580.2055 1785.5182 1739.7753 100.1504 -211957.2505 18076.7809 0.0000 0.0000 34428.0095 -155246.8106 298.5776 -189674.8201 -155158.1040 299.0981 -81.8079 -49.7899 562933.8033 5.5516 5.5428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7295000 WRITING COORDINATES TO DCD FILE MD.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: 7296000 -188.356 51.1227 63.2508 51.1238 -258.862 78.3281 63.2508 78.3278 -211.145 GPRESSURE: 7296000 -149.572 70.814 52.4606 39.2687 -165.838 40.7365 65.3373 88.7903 -243.284 PRESSAVG: 7296000 11.7829 -24.0135 1.7487 -24.0135 10.4051 -15.7877 1.74868 -15.7876 -0.458434 GPRESSAVG: 7296000 11.8001 -24.0564 1.84521 -24.0902 10.0138 -15.8039 2.10803 -15.9066 -0.386067 TIMING: 7296000 CPU: 18970.3, 0.00260018/step Wall: 18970.3, 0.00260018/step, 1.95303 hours remaining, 211.480469 MB of memory in use. ENERGY: 7296000 597.4480 1799.8792 1769.1555 101.9398 -212032.5219 18045.0686 0.0000 0.0000 34585.4375 -155133.5933 299.9428 -189719.0308 -155035.1441 299.3497 -219.4545 -186.2313 564084.9590 7.2432 7.1426 LDB: ============= START OF LOAD BALANCING ============== 18974.4 LDB: ============== END OF LOAD BALANCING =============== 18974.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18974.4 LDB: ============= START OF LOAD BALANCING ============== 18974.6 LDB: Largest compute 5842 load 0.024951 is 20.9% of average load 0.119178 LDB: Average compute 0.001351 is 1.1% of average load 0.119178 LDB: TIME 18974.6 LOAD: AVG 0.119178 MAX 0.164841 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.871 MB LDB: TIME 18974.6 LOAD: AVG 0.119178 MAX 0.164841 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: TIME 18974.6 LOAD: AVG 0.119178 MAX 0.164841 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18974.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18974.7 PRESSURE: 7297000 151.427 -28.8188 89.1642 -28.8177 -186.065 -128.271 89.1637 -128.273 -10.1423 GPRESSURE: 7297000 147.13 21.9085 148.953 -8.6802 -134.193 -105.195 73.6611 -161.076 35.1464 PRESSAVG: 7297000 -25.9445 17.5889 -37.078 17.5889 24.04 -0.474947 -37.078 -0.474932 -11.2875 GPRESSAVG: 7297000 -25.9989 17.5839 -36.9487 17.3014 24.0921 -0.523945 -37.1772 -0.936752 -11.2905 TIMING: 7297000 CPU: 18972.9, 0.00259145/step Wall: 18972.9, 0.00259145/step, 1.94575 hours remaining, 212.066406 MB of memory in use. ENERGY: 7297000 617.5372 1806.0410 1743.3125 106.0224 -212502.4576 18345.5131 0.0000 0.0000 34597.1053 -155286.9260 300.0440 -189884.0314 -155190.7463 299.8305 -14.9268 16.0278 562665.3369 -4.3974 -4.3991 PRESSURE: 7298000 222.433 68.0717 -255.104 68.071 83.985 8.47343 -255.104 8.47136 37.9125 GPRESSURE: 7298000 276.741 162.985 -323.848 -0.76176 94.7041 36.1998 -198.74 -12.6553 73.3773 PRESSAVG: 7298000 21.3977 -18.4784 12.7243 -18.4784 16.2552 6.0096 12.7243 6.00965 -18.2722 GPRESSAVG: 7298000 21.2009 -18.1918 12.3551 -18.5595 16.2996 6.27554 12.7995 6.3418 -18.3712 TIMING: 7298000 CPU: 18975.5, 0.00257171/step Wall: 18975.5, 0.00257171/step, 1.93021 hours remaining, 212.265625 MB of memory in use. ENERGY: 7298000 590.0134 1819.0050 1762.7037 103.3956 -212016.4747 18276.7511 0.0000 0.0000 34404.8610 -155059.7450 298.3768 -189464.6060 -154961.1755 299.7501 114.7770 148.2743 562286.2083 6.4602 6.3764 PRESSURE: 7299000 -66.3481 -83.4855 3.40334 -83.4861 44.7575 65.0741 3.40355 65.0752 84.6491 GPRESSURE: 7299000 12.2283 -68.011 -78.9772 -85.9169 32.2243 57.3252 -13.9109 96.5309 125.833 PRESSAVG: 7299000 7.27895 -10.9894 10.0457 -10.9894 -9.91657 3.10075 10.0458 3.10079 5.97687 GPRESSAVG: 7299000 7.23011 -10.5932 10.374 -11.0133 -10.31 3.0189 9.82429 2.74329 6.13841 TIMING: 7299000 CPU: 18978.1, 0.00256054/step Wall: 18978.1, 0.00256054/step, 1.92112 hours remaining, 212.265625 MB of memory in use. ENERGY: 7299000 591.4792 1815.8460 1773.3922 94.0938 -212432.6902 18331.5618 0.0000 0.0000 34536.0631 -155290.2541 299.5146 -189826.3172 -155198.1644 299.8138 21.0195 56.7617 561810.9314 1.1131 1.0195 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7300000 WRITING COORDINATES TO RESTART FILE AT STEP 7300000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7300000 -45.4452 -63.8413 42.803 -63.8416 224.903 46.1763 42.8021 46.175 -224.98 GPRESSURE: 7300000 8.74588 -81.4809 97.9678 49.0855 188.625 28.7138 -36.5225 78.6104 -146.919 PRESSAVG: 7300000 -8.54637 -11.0268 23.33 -11.0267 25.8519 -36.771 23.33 -36.771 -8.32091 GPRESSAVG: 7300000 -8.45304 -11.7032 22.8235 -10.9094 25.955 -36.7364 23.5667 -36.7463 -8.31838 TIMING: 7300000 CPU: 18980.7, 0.00263478/step Wall: 18980.7, 0.00263478/step, 1.97609 hours remaining, 212.390625 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: 7300000 618.3530 1768.7049 1767.8962 106.2748 -212547.6241 18222.7244 0.0000 0.0000 34593.4207 -155470.2500 300.0121 -190063.6707 -155372.9563 298.8716 -15.1741 16.8172 560643.6326 2.9949 3.0612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7300000 WRITING VELOCITIES TO RESTART FILE AT STEP 7300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18984.7 LDB: ============== END OF LOAD BALANCING =============== 18984.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18984.7 LDB: ============= START OF LOAD BALANCING ============== 18985 LDB: Largest compute 5842 load 0.024130 is 20.2% of average load 0.119168 LDB: Average compute 0.001345 is 1.1% of average load 0.119168 LDB: TIME 18985 LOAD: AVG 0.119168 MAX 0.163086 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 18985 LOAD: AVG 0.119168 MAX 0.163086 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 18985 LOAD: AVG 0.119168 MAX 0.163086 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18985 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18985 PRESSURE: 7301000 -223.227 -65.2375 -12.8409 -65.2371 -338.09 -1.5168 -12.841 -1.51533 85.5768 GPRESSURE: 7301000 -193.372 -48.2439 -59.6702 -23.9072 -310.982 -4.58867 -64.1619 -15.2454 125.247 PRESSAVG: 7301000 -2.07626 -18.6013 29.8723 -18.6014 -11.3841 4.01585 29.8723 4.01584 19.1325 GPRESSAVG: 7301000 -2.17701 -17.9575 30.5726 -18.5284 -11.4724 4.26131 29.5629 3.84014 18.9842 TIMING: 7301000 CPU: 18983.3, 0.00258843/step Wall: 18983.3, 0.00258843/step, 1.9406 hours remaining, 211.351562 MB of memory in use. ENERGY: 7301000 601.7077 1809.7174 1774.9114 93.6456 -212015.8158 17921.0102 0.0000 0.0000 34347.9596 -155466.8638 297.8833 -189814.8234 -155371.4338 299.1976 -158.5801 -126.3690 561902.9770 1.8907 1.7782 PRESSURE: 7302000 -38.5522 6.03507 -83.5395 6.03496 -282.331 39.4956 -83.5399 39.4975 -186.462 GPRESSURE: 7302000 -20.4299 45.6283 -126.714 3.59092 -221.263 34.6399 -33.6231 86.5849 -164.949 PRESSAVG: 7302000 -28.7499 7.85868 29.3978 7.85872 -7.00786 -29.4638 29.3978 -29.4638 30.7667 GPRESSAVG: 7302000 -28.8211 8.16065 29.0033 7.63976 -6.71872 -29.5196 29.2694 -29.403 30.5146 TIMING: 7302000 CPU: 18985.9, 0.00256574/step Wall: 18985.9, 0.00256574/step, 1.92288 hours remaining, 211.554688 MB of memory in use. ENERGY: 7302000 589.5318 1865.4380 1731.1337 104.5577 -212037.3912 18024.8996 0.0000 0.0000 34443.9679 -155277.8626 298.7160 -189721.8305 -155185.7581 299.3188 -169.1151 -135.5473 563575.8083 -1.6637 -1.6751 PRESSURE: 7303000 253.111 -27.1402 182.15 -27.1413 65.1803 -18.1857 182.15 -18.1847 -345.007 GPRESSURE: 7303000 294.104 -160.341 238.127 33.9098 107.87 45.1104 158.728 -101.032 -332.39 PRESSAVG: 7303000 -12.7061 30.4983 11.9911 30.4983 27.598 25.6866 11.9911 25.6866 -12.6178 GPRESSAVG: 7303000 -12.4472 30.2031 12.1337 30.9184 27.356 25.3344 12.22 25.5247 -12.7552 TIMING: 7303000 CPU: 18988.4, 0.00257924/step Wall: 18988.4, 0.00257924/step, 1.93228 hours remaining, 211.554688 MB of memory in use. ENERGY: 7303000 609.8461 1733.5741 1767.4601 110.3847 -212554.2980 18399.2964 0.0000 0.0000 34707.6191 -155226.1175 301.0025 -189933.7366 -155127.8257 299.3162 -8.9054 23.1948 561932.4105 0.7580 0.7179 PRESSURE: 7304000 36.1294 -103.405 125.876 -103.406 199.062 -76.6711 125.875 -76.6728 -171.09 GPRESSURE: 7304000 105.823 -119.848 121.849 -82.2204 168.248 -76.514 98.9396 -22.3966 -116.591 PRESSAVG: 7304000 -2.23242 -8.977 3.63202 -8.97697 24.1721 -22.5613 3.63198 -22.5612 -27.7828 GPRESSAVG: 7304000 -2.51374 -8.80426 4.06475 -9.22199 24.0662 -22.4763 3.43651 -22.5029 -27.2993 TIMING: 7304000 CPU: 18991, 0.00256968/step Wall: 18991, 0.00256968/step, 1.9244 hours remaining, 211.554688 MB of memory in use. ENERGY: 7304000 562.4224 1784.6558 1735.2301 113.7613 -212460.4511 18362.9142 0.0000 0.0000 34555.9980 -155345.4692 299.6875 -189901.4672 -155248.8920 299.7572 21.3669 52.4936 561818.4435 -1.9477 -1.9156 LDB: ============= START OF LOAD BALANCING ============== 18995 LDB: ============== END OF LOAD BALANCING =============== 18995 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18995 LDB: ============= START OF LOAD BALANCING ============== 18995.3 LDB: Largest compute 5832 load 0.024165 is 20.3% of average load 0.119176 LDB: Average compute 0.001346 is 1.1% of average load 0.119176 LDB: TIME 18995.3 LOAD: AVG 0.119176 MAX 0.162562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.191 MB LDB: TIME 18995.3 LOAD: AVG 0.119176 MAX 0.162562 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.262 MB LDB: TIME 18995.3 LOAD: AVG 0.119176 MAX 0.162562 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18995.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18995.3 PRESSURE: 7305000 -5.81399 151.822 -12.154 151.821 31.6723 42.4523 -12.1536 42.4534 66.8191 GPRESSURE: 7305000 32.7966 149.512 -52.1604 144.615 6.87227 188.102 -57.0663 -64.3964 147.093 PRESSAVG: 7305000 18.1842 -9.04158 -21.8664 -9.04158 7.7623 3.8265 -21.8663 3.82651 -7.66958 GPRESSAVG: 7305000 18.4828 -9.39612 -22.3481 -9.49459 7.88617 3.86551 -21.9999 3.94915 -8.00321 TIMING: 7305000 CPU: 18993.6, 0.0025908/step Wall: 18993.6, 0.0025908/step, 1.9395 hours remaining, 213.988281 MB of memory in use. ENERGY: 7305000 611.5621 1736.2902 1761.6139 101.7304 -212468.9945 18259.5062 0.0000 0.0000 34648.7627 -155349.5290 300.4920 -189998.2917 -155259.4619 299.0972 30.8924 62.2540 560465.0622 6.0923 6.1219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7305000 WRITING COORDINATES TO DCD FILE MD.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 -54.5186 115.835 -10.1685 115.834 -59.2924 101.697 -10.1687 101.698 -108.766 GPRESSURE: 7306000 6.20081 80.9647 87.2788 85.6707 -16.6025 142.528 -44.6253 111.435 -122.764 PRESSAVG: 7306000 -27.6774 -1.90982 -2.14929 -1.90983 24.4095 15.4855 -2.14929 15.4856 5.38599 GPRESSAVG: 7306000 -27.4946 -1.61391 -2.02498 -1.72482 24.3049 15.3338 -1.66017 15.2645 5.26206 TIMING: 7306000 CPU: 18996.2, 0.00261363/step Wall: 18996.2, 0.00261363/step, 1.95587 hours remaining, 213.988281 MB of memory in use. ENERGY: 7306000 613.4339 1770.0794 1729.0663 113.7684 -211967.7360 18013.8942 0.0000 0.0000 34461.0152 -155266.4785 298.8638 -189727.4937 -155172.1595 299.6744 -74.1924 -44.3885 561591.9013 0.7060 0.6908 PRESSURE: 7307000 -185.282 118.301 -9.57344 118.302 -256.928 -144.818 -9.57314 -144.819 -54.7297 GPRESSURE: 7307000 -169.608 142.943 -26.0174 62.5076 -228.909 -88.1271 20.3672 -161.304 -12.7878 PRESSAVG: 7307000 17.5546 21.0562 16.8715 21.0562 -2.56141 12.7808 16.8715 12.7808 0.580148 GPRESSAVG: 7307000 16.9996 20.9677 16.4532 21.2408 -2.19644 13.1329 17.0463 12.3854 0.552526 TIMING: 7307000 CPU: 18998.8, 0.00258154/step Wall: 18998.8, 0.00258154/step, 1.93114 hours remaining, 213.988281 MB of memory in use. ENERGY: 7307000 588.8767 1750.9990 1718.3264 101.9773 -212195.7132 18054.4030 0.0000 0.0000 34512.7658 -155468.3649 299.3126 -189981.1307 -155384.7417 299.5166 -165.6467 -137.1014 561271.4357 5.1911 5.1186 PRESSURE: 7308000 -31.546 -16.0041 55.9243 -16.0049 -17.2968 138.387 55.9239 138.388 0.412706 GPRESSURE: 7308000 31.4176 67.9577 73.5645 -28.5023 -9.37148 228.982 49.2736 74.6464 25.2746 PRESSAVG: 7308000 43.8477 -24.037 -13.2431 -24.0371 -0.775339 -7.55979 -13.2431 -7.55979 -18.3835 GPRESSAVG: 7308000 44.1672 -23.8397 -13.1621 -24.4217 -1.22771 -7.65049 -13.1976 -7.23168 -18.3332 TIMING: 7308000 CPU: 19001.4, 0.0025795/step Wall: 19001.4, 0.0025795/step, 1.92889 hours remaining, 213.988281 MB of memory in use. ENERGY: 7308000 578.0663 1837.7309 1762.4900 107.1582 -212269.7143 18066.8177 0.0000 0.0000 34601.6126 -155315.8386 300.0831 -189917.4512 -155226.5862 299.1981 -16.1434 15.7736 560419.5557 8.2296 8.2021 LDB: ============= START OF LOAD BALANCING ============== 19005.4 LDB: ============== END OF LOAD BALANCING =============== 19005.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19005.4 LDB: ============= START OF LOAD BALANCING ============== 19005.7 LDB: Largest compute 5832 load 0.023622 is 19.8% of average load 0.119197 LDB: Average compute 0.001343 is 1.1% of average load 0.119197 LDB: TIME 19005.7 LOAD: AVG 0.119197 MAX 0.164289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.312 MB LDB: TIME 19005.7 LOAD: AVG 0.119197 MAX 0.164289 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.461 MB LDB: TIME 19005.7 LOAD: AVG 0.119197 MAX 0.164289 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19005.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19005.7 PRESSURE: 7309000 143.833 -121.176 99.4887 -121.176 184.201 396.154 99.4879 396.155 -112.418 GPRESSURE: 7309000 147.209 -147.909 38.5735 -166.608 169.899 273.41 116.626 403.536 -7.90983 PRESSAVG: 7309000 9.05243 5.24812 30.8345 5.24815 -17.0647 -6.23166 30.8345 -6.23164 -8.95145 GPRESSAVG: 7309000 8.72953 4.5198 31.071 5.53925 -16.7662 -6.19537 30.4231 -6.57522 -8.95699 TIMING: 7309000 CPU: 19004, 0.00259321/step Wall: 19004, 0.00259321/step, 1.93842 hours remaining, 211.289062 MB of memory in use. ENERGY: 7309000 618.3417 1779.5402 1751.4327 122.5095 -212826.3062 18435.1727 0.0000 0.0000 34568.7449 -155550.5645 299.7981 -190119.3094 -155458.1488 298.8140 71.8717 103.0661 560986.1883 -5.6546 -5.6645 WRITING COORDINATES TO DCD FILE MD.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 149.42 26.2685 -165.378 26.2682 -151.917 -67.955 -165.38 -67.9555 -146.604 GPRESSURE: 7310000 151.124 -26.3997 -117.156 35.2225 -127.893 -121.533 -127.729 -81.2143 -60.7255 PRESSAVG: 7310000 -6.5009 13.4408 14.233 13.4408 0.796088 -3.98379 14.2329 -3.98379 1.1172 GPRESSAVG: 7310000 -6.17783 13.9343 13.8101 12.9749 0.623532 -3.98364 14.7358 -3.64149 1.16919 TIMING: 7310000 CPU: 19006.5, 0.00258268/step Wall: 19006.5, 0.00258268/step, 1.92984 hours remaining, 211.488281 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: 7310000 606.8449 1809.1903 1757.8749 114.1643 -212600.0328 18275.1695 0.0000 0.0000 34593.2450 -155443.5439 300.0106 -190036.7890 -155345.0373 299.1037 -49.7000 -12.4984 562292.5975 -1.5292 -1.4617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7310000 PRESSURE: 7311000 47.5654 49.1655 -218.05 49.1664 -41.2519 -41.3022 -218.05 -41.3018 -277.285 GPRESSURE: 7311000 42.0186 69.5823 -215.668 -7.12892 18.0243 25.6809 -178.168 -66.2648 -224.525 PRESSAVG: 7311000 14.2311 -18.2277 -5.66992 -18.2278 -53.6725 -10.951 -5.66991 -10.9511 37.2628 GPRESSAVG: 7311000 13.8581 -17.6683 -5.35196 -18.1411 -53.3022 -11.1192 -5.60866 -11.1226 37.1103 TIMING: 7311000 CPU: 19009.1, 0.00257299/step Wall: 19009.1, 0.00257299/step, 1.92188 hours remaining, 211.488281 MB of memory in use. ENERGY: 7311000 600.4202 1791.6527 1725.4719 102.3308 -212535.0645 18340.4904 0.0000 0.0000 34554.2276 -155420.4709 299.6722 -189974.6984 -155329.9372 299.4281 -90.3238 -54.8275 562626.2827 -0.7262 -0.7779 PRESSURE: 7312000 -235.049 31.0753 -190.551 31.0738 -49.888 8.19008 -190.552 8.19199 274.707 GPRESSURE: 7312000 -231.414 -101.027 -272.796 93.7793 67.6283 42.2761 -194.289 13.5747 237.3 PRESSAVG: 7312000 15.9749 24.7268 -14.8571 24.7268 6.58405 -27.4051 -14.8572 -27.4051 -10.6901 GPRESSAVG: 7312000 15.9967 24.4604 -15.0066 24.7199 6.49535 -27.395 -14.9634 -26.9442 -10.7166 TIMING: 7312000 CPU: 19011.7, 0.00257659/step Wall: 19011.7, 0.00257659/step, 1.92386 hours remaining, 211.488281 MB of memory in use. ENERGY: 7312000 623.7640 1791.6757 1768.5926 99.6991 -212919.8830 18499.8654 0.0000 0.0000 34602.3490 -155533.9372 300.0895 -190136.2862 -155440.7291 299.0357 -3.4101 24.5048 561184.3073 3.9563 3.9252 LDB: ============= START OF LOAD BALANCING ============== 19015.7 LDB: ============== END OF LOAD BALANCING =============== 19015.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19015.7 LDB: ============= START OF LOAD BALANCING ============== 19016 LDB: Largest compute 5832 load 0.023249 is 19.5% of average load 0.119183 LDB: Average compute 0.001343 is 1.1% of average load 0.119183 LDB: TIME 19016 LOAD: AVG 0.119183 MAX 0.164043 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.699 MB LDB: TIME 19016 LOAD: AVG 0.119183 MAX 0.164043 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.723 MB LDB: TIME 19016 LOAD: AVG 0.119183 MAX 0.164043 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19016 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19016 PRESSURE: 7313000 -11.6023 11.6125 -94.5275 11.6123 0.166149 126.178 -94.5274 126.177 -110.583 GPRESSURE: 7313000 11.7366 -27.5285 -76.1047 10.935 34.1694 168.043 -84.0588 83.0028 -70.9859 PRESSAVG: 7313000 -9.8189 7.60491 -23.7246 7.60489 17.2559 -1.10079 -23.7247 -1.10078 -3.02769 GPRESSAVG: 7313000 -9.50386 7.2627 -23.3138 7.55081 16.9031 -1.19773 -23.9485 -1.1993 -3.07791 TIMING: 7313000 CPU: 19014.3, 0.00258559/step Wall: 19014.3, 0.00258559/step, 1.92986 hours remaining, 213.667969 MB of memory in use. ENERGY: 7313000 601.3749 1723.4116 1752.3265 98.9944 -212477.9337 18374.7308 0.0000 0.0000 34559.4046 -155367.6910 299.7171 -189927.0955 -155280.6258 298.7371 -40.6732 -8.3599 562366.5989 1.4698 1.4405 PRESSURE: 7314000 -308.689 78.3212 -189.225 78.3219 95.4051 78.7504 -189.225 78.7509 -181.8 GPRESSURE: 7314000 -256.99 86.276 -87.3393 94.8612 78.4633 92.9671 -268.584 21.6266 -125.301 PRESSAVG: 7314000 -50.5268 12.9462 40.7278 12.9462 13.6585 -22.0704 40.7278 -22.0703 15.7432 GPRESSAVG: 7314000 -50.6804 12.8196 40.5113 13.3143 13.8447 -22.2388 40.9132 -21.8092 15.5745 TIMING: 7314000 CPU: 19016.9, 0.00257881/step Wall: 19016.9, 0.00257881/step, 1.92408 hours remaining, 213.871094 MB of memory in use. ENERGY: 7314000 611.3167 1768.3714 1724.1209 97.0633 -212542.0874 18335.3742 0.0000 0.0000 34524.1995 -155481.6415 299.4118 -190005.8410 -155385.9986 299.0250 -131.6947 -101.2760 563490.6756 -7.0417 -7.0871 PRESSURE: 7315000 -96.6879 -25.3065 27.4974 -25.3061 -53.33 121.555 27.4967 121.555 -72.3839 GPRESSURE: 7315000 -39.0921 35.4568 2.76183 -67.2252 -41.6042 99.4304 69.5721 70.4568 -56.2959 PRESSAVG: 7315000 -4.29992 13.1602 16.8701 13.1602 -0.670098 -1.18757 16.8701 -1.18758 -6.40985 GPRESSAVG: 7315000 -4.2429 13.1652 16.7883 13.1566 -0.905397 -1.43038 17.1615 -1.46762 -5.91765 TIMING: 7315000 CPU: 19019.4, 0.0025651/step Wall: 19019.4, 0.0025651/step, 1.91314 hours remaining, 213.871094 MB of memory in use. ENERGY: 7315000 630.4920 1790.2708 1744.5979 99.1349 -212684.5056 18353.5661 0.0000 0.0000 34702.3950 -155364.0489 300.9572 -190066.4439 -155275.1008 298.6868 -74.1339 -45.6640 562144.8000 -3.7933 -3.6887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7315000 WRITING COORDINATES TO DCD FILE MD.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 24.1608 -68.6041 85.5083 -68.6047 -44.3261 89.9619 85.5082 89.9628 8.93226 GPRESSURE: 7316000 -1.43877 -60.5534 222.955 -81.6317 29.1964 104.641 -22.0441 15.6625 62.3568 PRESSAVG: 7316000 -14.1789 -6.7079 3.50119 -6.70792 12.0757 50.5641 3.50117 50.5642 16.1581 GPRESSAVG: 7316000 -14.4341 -6.53676 3.54463 -6.93404 12.2016 50.8964 3.58403 51.2068 15.9915 TIMING: 7316000 CPU: 19022.2, 0.00278112/step Wall: 19022.2, 0.00278112/step, 2.07348 hours remaining, 213.996094 MB of memory in use. ENERGY: 7316000 620.3214 1737.1702 1766.0023 98.4449 -212683.3064 18232.5708 0.0000 0.0000 34450.8164 -155777.9804 298.7753 -190228.7968 -155678.8931 298.6818 -3.7443 30.0381 560686.3852 4.6850 4.5863 LDB: ============= START OF LOAD BALANCING ============== 19026.2 LDB: ============== END OF LOAD BALANCING =============== 19026.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19026.2 LDB: ============= START OF LOAD BALANCING ============== 19026.5 LDB: Largest compute 5833 load 0.024170 is 20.3% of average load 0.119165 LDB: Average compute 0.001348 is 1.1% of average load 0.119165 LDB: TIME 19026.5 LOAD: AVG 0.119165 MAX 0.161966 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.316 MB LDB: TIME 19026.5 LOAD: AVG 0.119165 MAX 0.161966 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.52 MB LDB: TIME 19026.5 LOAD: AVG 0.119165 MAX 0.161966 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.52 MB LDB: ============== END OF LOAD BALANCING =============== 19026.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19026.5 PRESSURE: 7317000 142.748 3.16051 107.473 3.16069 -140.077 -46.0508 107.472 -46.05 -175.455 GPRESSURE: 7317000 177.967 -57.9807 46.9239 -38.3964 -63.9104 -99.7084 115.314 -41.2877 -172.736 PRESSAVG: 7317000 -29.67 -8.36611 19.8988 -8.36607 33.1031 -6.46345 19.8988 -6.46347 13.272 GPRESSAVG: 7317000 -29.4957 -8.47758 20.2784 -8.11203 33.2168 -6.42977 20.1229 -6.94249 13.0228 TIMING: 7317000 CPU: 19024.8, 0.00258009/step Wall: 19024.8, 0.00258009/step, 1.92288 hours remaining, 212.703125 MB of memory in use. ENERGY: 7317000 627.0120 1723.4644 1750.2222 104.1807 -212256.3186 18069.0774 0.0000 0.0000 34728.9389 -155253.4231 301.1874 -189982.3619 -155158.2046 298.9031 -57.5949 -19.5597 560141.5795 5.5683 5.5813 PRESSURE: 7318000 -114.699 212.056 -106.018 212.055 -274.374 22.4176 -106.019 22.4174 15.0486 GPRESSURE: 7318000 -126.518 152.447 -49.6064 211.962 -199.341 108.525 -148.657 -23.5861 54.0789 PRESSAVG: 7318000 10.5786 -0.225929 -6.68424 -0.225892 -32.2325 -1.62191 -6.68429 -1.62189 50.0496 GPRESSAVG: 7318000 10.584 -0.165554 -7.26456 -0.203416 -32.2534 -1.37521 -6.69174 -1.92076 49.7442 TIMING: 7318000 CPU: 19027.3, 0.0025611/step Wall: 19027.3, 0.0025611/step, 1.90802 hours remaining, 212.902344 MB of memory in use. ENERGY: 7318000 605.3771 1745.1443 1731.5264 104.0632 -211630.0262 17881.8775 0.0000 0.0000 34546.9697 -155015.0680 299.6092 -189562.0377 -154916.1499 299.6399 -124.6747 -90.5934 563396.9618 9.4653 9.3583 PRESSURE: 7319000 164.977 118.07 38.8381 118.07 -146.231 -30.0921 38.8364 -30.091 -41.0923 GPRESSURE: 7319000 148.165 205.634 26.9359 74.2962 -92.9146 -98.8354 72.92 -6.4992 21.8922 PRESSAVG: 7319000 13.8076 21.4499 9.25337 21.4499 -44.8975 12.6965 9.25335 12.6965 40.525 GPRESSAVG: 7319000 13.9419 22.0175 8.90518 21.4239 -45.1812 12.5818 9.56856 12.7908 40.7276 TIMING: 7319000 CPU: 19029.9, 0.00255475/step Wall: 19029.9, 0.00255475/step, 1.90258 hours remaining, 212.902344 MB of memory in use. ENERGY: 7319000 613.8093 1775.7824 1753.1910 105.6244 -212377.3724 18360.3076 0.0000 0.0000 34657.5136 -155111.1441 300.5679 -189768.6577 -155017.9399 299.6486 -7.4485 25.7143 561527.6400 3.1450 3.1628 PRESSURE: 7320000 -242.016 -12.6881 -57.444 -12.6886 -8.97373 56.693 -57.4434 56.693 -202.911 GPRESSURE: 7320000 -194.351 87.908 -53.5799 -86.8486 -3.30289 104.918 -1.92012 73.9781 -154.116 PRESSAVG: 7320000 -23.1256 17.7274 -29.8548 17.7275 -0.372695 -2.4435 -29.8548 -2.44352 24.5137 GPRESSAVG: 7320000 -23.1382 17.3027 -29.447 17.5627 -0.317879 -2.51801 -30.2377 -2.33165 24.5665 TIMING: 7320000 CPU: 19032.5, 0.00258013/step Wall: 19032.5, 0.00258013/step, 1.92076 hours remaining, 212.902344 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: 7320000 561.0947 1734.8642 1762.3320 112.2804 -211899.1232 18020.3002 0.0000 0.0000 34394.3515 -155313.9003 298.2857 -189708.2518 -155215.4104 299.3190 -151.3003 -117.2566 562385.4747 0.3385 0.3701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7320000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19036.6 LDB: ============== END OF LOAD BALANCING =============== 19036.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19036.6 LDB: ============= START OF LOAD BALANCING ============== 19036.8 LDB: Largest compute 5832 load 0.023173 is 19.4% of average load 0.119191 LDB: Average compute 0.001349 is 1.1% of average load 0.119191 LDB: TIME 19036.9 LOAD: AVG 0.119191 MAX 0.164788 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.266 MB LDB: TIME 19036.9 LOAD: AVG 0.119191 MAX 0.164788 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.465 MB LDB: TIME 19036.9 LOAD: AVG 0.119191 MAX 0.164788 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.465 MB LDB: ============== END OF LOAD BALANCING =============== 19036.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19036.9 PRESSURE: 7321000 52.8387 -110.056 -10.1087 -110.057 -25.3489 -46.2724 -10.1086 -46.2723 5.41501 GPRESSURE: 7321000 59.4501 -39.3754 -27.2113 -44.9831 44.1047 -86.4582 -8.79904 -116.605 24.6993 PRESSAVG: 7321000 -9.64056 -19.9461 -36.4506 -19.9461 5.44534 -17.8938 -36.4506 -17.8937 1.6868 GPRESSAVG: 7321000 -9.70386 -19.8384 -36.2935 -19.4722 5.48978 -17.7577 -37.032 -18.0781 1.66382 TIMING: 7321000 CPU: 19035.1, 0.00266106/step Wall: 19035.1, 0.00266106/step, 1.98027 hours remaining, 212.832031 MB of memory in use. ENERGY: 7321000 580.7857 1800.2145 1737.5656 116.3697 -211968.2898 18079.1583 0.0000 0.0000 34444.5795 -155209.6166 298.7213 -189654.1961 -155115.7700 299.1105 10.9683 42.7514 561417.1280 -0.8361 -0.8501 PRESSURE: 7322000 -195.504 15.2206 -26.0469 15.2215 423.37 0.996965 -26.0486 0.995342 248.146 GPRESSURE: 7322000 -116.369 58.0451 -37.15 -33.6874 523.913 0.276594 3.35953 -51.5979 149.892 PRESSAVG: 7322000 18.1051 -5.17742 -8.19768 -5.17742 -19.6274 -30.0519 -8.19765 -30.0519 18.6135 GPRESSAVG: 7322000 18.0696 -5.08912 -8.34554 -5.35913 -19.2378 -30.0218 -7.60009 -30.2809 18.3717 TIMING: 7322000 CPU: 19037.7, 0.00257038/step Wall: 19037.7, 0.00257038/step, 1.91208 hours remaining, 213.035156 MB of memory in use. ENERGY: 7322000 589.2703 1798.0763 1737.2437 99.4981 -212249.7659 18515.3352 0.0000 0.0000 34468.7706 -155041.5717 298.9311 -189510.3423 -154944.4149 299.5825 158.6704 185.8122 560859.9155 5.6971 5.7345 PRESSURE: 7323000 -254.987 -24.373 -11.3647 -24.3723 -9.19329 88.2726 -11.3652 88.2712 -107.105 GPRESSURE: 7323000 -246.91 -127.816 93.6058 2.79092 106.659 21.6211 -100.182 139.626 -128.445 PRESSAVG: 7323000 0.0944187 14.9848 13.3408 14.9848 26.2229 -10.2272 13.3408 -10.2272 -25.8689 GPRESSAVG: 7323000 0.358346 15.2878 13.3105 14.4796 26.0026 -10.3038 13.0419 -9.92584 -25.8485 TIMING: 7323000 CPU: 19040.3, 0.00256423/step Wall: 19040.3, 0.00256423/step, 1.90679 hours remaining, 213.035156 MB of memory in use. ENERGY: 7323000 599.2658 1781.8426 1743.3309 86.0190 -211974.6710 17973.5036 0.0000 0.0000 34526.1000 -155264.6091 299.4282 -189790.7090 -155160.4763 299.9808 -123.7617 -89.5656 560788.6955 0.1495 0.1708 PRESSURE: 7324000 -176.29 186.753 121.036 186.752 -218.816 -90.147 121.036 -90.1467 -84.824 GPRESSURE: 7324000 -112.642 192.565 147.824 229.881 -142.309 -25.5774 109.871 -62.9696 -123.575 PRESSAVG: 7324000 21.0071 -19.1953 3.18178 -19.1953 18.6093 -6.82916 3.18182 -6.82918 -28.1276 GPRESSAVG: 7324000 20.6237 -19.6462 3.50045 -18.2815 18.7084 -6.52316 3.40233 -6.96696 -28.0025 TIMING: 7324000 CPU: 19042.8, 0.00256896/step Wall: 19042.8, 0.00256896/step, 1.9096 hours remaining, 213.035156 MB of memory in use. ENERGY: 7324000 637.7652 1797.3909 1746.3580 102.7931 -211874.3325 17931.6742 0.0000 0.0000 34543.0789 -155115.2723 299.5755 -189658.3511 -155026.5133 299.4986 -159.9767 -126.1752 560804.4633 3.8296 3.7765 LDB: ============= START OF LOAD BALANCING ============== 19046.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19046.9 LDB: =============== DONE WITH MIGRATION ================ 19046.9 LDB: ============= START OF LOAD BALANCING ============== 19047.1 LDB: Largest compute 5833 load 0.023111 is 19.4% of average load 0.119212 LDB: Average compute 0.001346 is 1.1% of average load 0.119212 LDB: TIME 19047.1 LOAD: AVG 0.119212 MAX 0.160672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 19047.1 LOAD: AVG 0.119212 MAX 0.160672 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 19047.1 LOAD: AVG 0.119212 MAX 0.160672 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19047.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19047.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7325000 WRITING COORDINATES TO RESTART FILE AT STEP 7325000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7325000 6.36534 22.2867 44.3787 22.2878 182.928 -27.97 44.3783 -27.9701 6.66075 GPRESSURE: 7325000 56.3334 -5.88797 -74.0959 56.194 210.009 -50.5294 27.1706 34.4683 20.6032 PRESSAVG: 7325000 -31.2561 36.126 4.00639 36.126 73.8562 -6.80511 4.00638 -6.80513 -22.7909 GPRESSAVG: 7325000 -31.2208 36.2593 3.42213 35.4192 73.6982 -7.22524 3.86552 -6.49524 -22.6947 TIMING: 7325000 CPU: 19045.4, 0.00258439/step Wall: 19045.4, 0.00258439/step, 1.92034 hours remaining, 212.195312 MB of memory in use. ENERGY: 7325000 581.9425 1750.9168 1761.4397 100.2499 -212543.5750 18285.2221 0.0000 0.0000 34493.2293 -155570.5746 299.1432 -190063.8039 -155479.1565 299.2170 65.3179 95.6485 561294.9511 6.6031 6.5942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7325000 WRITING VELOCITIES TO RESTART FILE AT STEP 7325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7326000 -111.167 174.245 -43.6528 174.247 78.9451 10.8732 -43.6524 10.8723 -278.471 GPRESSURE: 7326000 -48.3379 208.323 1.47036 117.583 92.2959 94.6478 -88.0772 1.09943 -250.147 PRESSAVG: 7326000 19.9057 27.0085 -16.0483 27.0085 19.0807 -4.415 -16.0484 -4.41502 -0.0647554 GPRESSAVG: 7326000 19.9351 26.8242 -15.6594 27.1711 19.2535 -4.03649 -15.8609 -4.69886 -0.121938 TIMING: 7326000 CPU: 19048, 0.00257258/step Wall: 19048, 0.00257258/step, 1.91085 hours remaining, 212.195312 MB of memory in use. ENERGY: 7326000 585.2740 1788.6502 1736.1230 95.9917 -212717.0886 18356.2193 0.0000 0.0000 34399.0635 -155755.7668 298.3265 -190154.8303 -155666.9245 298.1084 -103.5642 -68.7295 563451.0483 12.9739 13.0222 PRESSURE: 7327000 -393.762 27.8324 33.3061 27.831 -311.144 41.6373 33.306 41.6371 -264.382 GPRESSURE: 7327000 -344.574 81.1426 40.6067 -18.0904 -300.3 77.0221 48.3722 59.8831 -225.825 PRESSAVG: 7327000 13.53 -2.82295 13.8154 -2.82294 -9.79251 -17.9199 13.8154 -17.92 -13.7854 GPRESSAVG: 7327000 13.2131 -2.92504 13.8029 -2.87502 -10.0457 -18.1968 13.6567 -18.0522 -13.2797 TIMING: 7327000 CPU: 19050.6, 0.00257412/step Wall: 19050.6, 0.00257412/step, 1.91128 hours remaining, 212.195312 MB of memory in use. ENERGY: 7327000 636.8476 1789.5035 1731.7753 104.3209 -211984.9454 17787.2614 0.0000 0.0000 34346.6594 -155588.5772 297.8720 -189935.2366 -155501.5544 298.4692 -323.0962 -290.2330 564259.0858 -3.3493 -3.3708 PRESSURE: 7328000 175.951 -79.9125 119.422 -79.9128 110.764 -17.5199 119.422 -17.5179 -86.5797 GPRESSURE: 7328000 229.521 -7.5174 148.843 -106.351 134.249 7.30971 144.385 48.6024 -71.9248 PRESSAVG: 7328000 23.5341 -3.05392 13.5867 -3.05391 -25.9269 -16.2984 13.5866 -16.2985 0.297248 GPRESSAVG: 7328000 23.6857 -3.13009 13.259 -2.88821 -25.8638 -15.9241 14.0086 -16.5036 -0.0590443 TIMING: 7328000 CPU: 19053.1, 0.0025653/step Wall: 19053.1, 0.0025653/step, 1.90402 hours remaining, 212.195312 MB of memory in use. ENERGY: 7328000 643.8319 1789.9665 1775.4516 92.8382 -212882.5843 18510.8782 0.0000 0.0000 34677.0675 -155392.5503 300.7375 -190069.6179 -155301.4270 298.9106 66.7117 97.2817 560891.4388 -0.6985 -0.7457 LDB: ============= START OF LOAD BALANCING ============== 19057.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19057.2 LDB: =============== DONE WITH MIGRATION ================ 19057.2 LDB: ============= START OF LOAD BALANCING ============== 19057.4 LDB: Largest compute 5832 load 0.023696 is 19.9% of average load 0.119283 LDB: Average compute 0.001340 is 1.1% of average load 0.119283 LDB: TIME 19057.4 LOAD: AVG 0.119283 MAX 0.162154 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 19057.4 LOAD: AVG 0.119283 MAX 0.162154 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: TIME 19057.4 LOAD: AVG 0.119283 MAX 0.162154 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19057.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19057.4 PRESSURE: 7329000 7.03779 84.7951 -49.9177 84.7936 -85.0937 104.254 -49.9169 104.255 -28.5759 GPRESSURE: 7329000 45.801 88.8383 20.7953 96.2455 -28.7816 96.6075 -46.7595 147.744 -20.1793 PRESSAVG: 7329000 0.207344 31.4763 -4.44949 31.4763 5.26981 -9.06856 -4.44946 -9.06854 11.1862 GPRESSAVG: 7329000 0.356548 31.4017 -3.99837 31.2119 5.37274 -8.87916 -4.83635 -9.07035 11.0687 TIMING: 7329000 CPU: 19055.7, 0.00258379/step Wall: 19055.7, 0.00258379/step, 1.91703 hours remaining, 212.835938 MB of memory in use. ENERGY: 7329000 614.8965 1800.4568 1752.5730 89.2659 -212572.2129 18295.8037 0.0000 0.0000 34534.0787 -155485.1383 299.4974 -190019.2170 -155388.7664 299.3008 -35.5439 -1.0533 561068.1925 5.5545 5.5993 WRITING COORDINATES TO DCD FILE MD.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 -130.92 -178.829 -42.1205 -178.828 -102.426 -156.573 -42.1196 -156.571 -119.073 GPRESSURE: 7330000 -130.095 -208.807 -40.7571 -204.598 -14.9876 -135.845 -51.4987 -146.197 -103.086 PRESSAVG: 7330000 31.3695 -9.90198 14.0432 -9.90197 -14.2541 -10.9617 14.0432 -10.9617 -3.46259 GPRESSAVG: 7330000 31.4015 -10.1995 13.8524 -9.40149 -14.4191 -11.1648 13.8634 -10.9208 -3.32071 TIMING: 7330000 CPU: 19058.4, 0.00264327/step Wall: 19058.4, 0.00264327/step, 1.96043 hours remaining, 213.035156 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: 7330000 618.2468 1769.3057 1775.2383 106.2406 -212106.9918 18055.3354 0.0000 0.0000 34414.4939 -155368.1312 298.4603 -189782.6251 -155270.7519 298.6679 -117.4726 -82.7227 562340.3008 4.5510 4.5539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7330000 PRESSURE: 7331000 -131.628 33.7222 94.3249 33.7228 251.172 127.269 94.3256 127.267 -29.6464 GPRESSURE: 7331000 -89.2315 33.4298 44.3772 -0.66164 269.379 38.1123 58.2346 146.856 -2.6317 PRESSAVG: 7331000 -4.3763 -40.0437 0.698082 -40.0437 20.6218 -8.14773 0.698068 -8.14771 8.21594 GPRESSAVG: 7331000 -4.13502 -40.0989 0.609206 -40.6449 20.7079 -8.20444 0.831802 -8.50745 7.92968 TIMING: 7331000 CPU: 19060.9, 0.00257018/step Wall: 19060.9, 0.00257018/step, 1.9055 hours remaining, 213.035156 MB of memory in use. ENERGY: 7331000 570.4527 1722.0968 1764.1445 98.6828 -212393.0339 18391.6021 0.0000 0.0000 34364.1036 -155481.9514 298.0233 -189846.0550 -155388.5709 298.9453 29.9659 59.1721 562820.8871 8.1538 8.1675 PRESSURE: 7332000 81.2318 16.0031 0.959408 16.0028 114.178 -72.2248 0.959033 -72.2258 71.1601 GPRESSURE: 7332000 105.285 53.055 -21.2231 -103.439 176.384 -62.3383 -25.2085 -54.0296 81.1579 PRESSAVG: 7332000 -12.4372 -4.81606 11.8906 -4.81603 13.9552 23.4271 11.8907 23.4271 7.18549 GPRESSAVG: 7332000 -12.5191 -4.30473 11.7684 -4.97183 13.8804 23.4263 12.181 23.5223 7.15413 TIMING: 7332000 CPU: 19063.5, 0.00257412/step Wall: 19063.5, 0.00257412/step, 1.90771 hours remaining, 213.035156 MB of memory in use. ENERGY: 7332000 568.2964 1767.5216 1741.6499 110.4833 -212618.6872 18312.6159 0.0000 0.0000 34565.5493 -155552.5708 299.7704 -190118.1201 -155455.9359 298.6881 88.8566 120.9422 559730.9600 2.9012 2.8385 LDB: ============= START OF LOAD BALANCING ============== 19067.5 LDB: ============== END OF LOAD BALANCING =============== 19067.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19067.6 LDB: ============= START OF LOAD BALANCING ============== 19067.8 LDB: Largest compute 5833 load 0.023885 is 20.1% of average load 0.119061 LDB: Average compute 0.001337 is 1.1% of average load 0.119061 LDB: TIME 19067.8 LOAD: AVG 0.119061 MAX 0.170656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.91 MB LDB: TIME 19067.8 LOAD: AVG 0.119061 MAX 0.170656 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.91 MB LDB: TIME 19067.8 LOAD: AVG 0.119061 MAX 0.170656 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19067.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19067.8 PRESSURE: 7333000 266.624 124.403 -7.81041 124.403 -74.3705 -63.9298 -7.81004 -63.9286 -128.292 GPRESSURE: 7333000 293.155 137.606 -5.08041 134.396 23.2117 -44.849 -16.0835 16.4718 -152.683 PRESSAVG: 7333000 -3.23452 -17.9835 -27.1495 -17.9835 0.385099 -11.8954 -27.1495 -11.8954 -4.85084 GPRESSAVG: 7333000 -3.33936 -17.6387 -27.2399 -17.783 0.511058 -11.7112 -27.3842 -11.9046 -5.00278 TIMING: 7333000 CPU: 19066.1, 0.00258661/step Wall: 19066.1, 0.00258661/step, 1.91625 hours remaining, 210.273438 MB of memory in use. ENERGY: 7333000 591.3497 1791.1996 1749.9632 96.8612 -212927.6602 18491.0367 0.0000 0.0000 34526.2277 -155681.0222 299.4294 -190207.2499 -155591.6571 297.9826 21.3205 54.5611 561136.6079 -2.5668 -2.6104 PRESSURE: 7334000 302.838 -41.0034 79.4719 -41.003 137.372 -144.237 79.4735 -144.237 -100.169 GPRESSURE: 7334000 359.526 -35.0254 56.5603 -43.2696 185.314 -168.862 79.5386 14.9904 -102.539 PRESSAVG: 7334000 -2.12921 23.6339 12.3174 23.634 22.21 -10.5558 12.3174 -10.5559 -12.3055 GPRESSAVG: 7334000 -2.28361 23.3325 12.6517 23.3937 22.2337 -10.8129 12.384 -10.3385 -12.2815 TIMING: 7334000 CPU: 19068.7, 0.00258562/step Wall: 19068.7, 0.00258562/step, 1.9148 hours remaining, 210.273438 MB of memory in use. ENERGY: 7334000 593.5710 1784.7939 1753.3528 110.5566 -212696.1837 18573.8218 0.0000 0.0000 34434.6421 -155445.4454 298.6351 -189880.0876 -155352.4221 298.8507 113.3469 147.4336 561038.2312 2.5918 2.5562 PRESSURE: 7335000 -148.364 -4.60171 -81.8019 -4.60141 56.2031 -76.1273 -81.8017 -76.1273 188.906 GPRESSURE: 7335000 -89.3688 -9.23668 -161.437 -23.0688 54.599 -28.5435 -9.37433 -58.8166 228.456 PRESSAVG: 7335000 -28.6204 24.3877 11.0133 24.3877 25.282 -27.0873 11.0133 -27.0873 5.50409 GPRESSAVG: 7335000 -28.5987 24.0517 10.9475 24.7615 25.268 -26.6157 11.0962 -27.3964 5.59577 TIMING: 7335000 CPU: 19071.3, 0.00257879/step Wall: 19071.3, 0.00257879/step, 1.90902 hours remaining, 210.273438 MB of memory in use. ENERGY: 7335000 562.8928 1827.8409 1751.3755 110.9957 -212164.1043 18135.6925 0.0000 0.0000 34642.0045 -155133.3024 300.4334 -189775.3069 -155037.1827 299.7984 32.2482 64.5619 560784.3460 0.7219 0.7550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7335000 WRITING COORDINATES TO DCD FILE MD.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 -135.947 48.4682 -113.198 48.4687 -298.338 102.579 -113.2 102.579 -219.489 GPRESSURE: 7336000 -106.489 -30.006 -138.37 4.25542 -292.419 156.585 -76.27 108.885 -167.665 PRESSAVG: 7336000 -0.0261654 -29.715 12.0692 -29.715 1.99298 12.8613 12.0692 12.8613 26.4107 GPRESSAVG: 7336000 -0.0463376 -29.5502 11.9893 -30.0896 2.09823 12.6646 12.1803 13.1549 26.6218 TIMING: 7336000 CPU: 19073.9, 0.00263147/step Wall: 19073.9, 0.00263147/step, 1.94729 hours remaining, 210.398438 MB of memory in use. ENERGY: 7336000 631.3022 1779.7464 1735.4603 88.9299 -212155.2487 18043.5488 0.0000 0.0000 34642.3294 -155233.9316 300.4362 -189876.2610 -155139.6448 299.3748 -217.9249 -188.8578 563525.8325 9.4592 9.5579 LDB: ============= START OF LOAD BALANCING ============== 19077.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19077.9 LDB: =============== DONE WITH MIGRATION ================ 19077.9 LDB: ============= START OF LOAD BALANCING ============== 19078.2 LDB: Largest compute 5833 load 0.023592 is 19.8% of average load 0.119250 LDB: Average compute 0.001337 is 1.1% of average load 0.119250 LDB: TIME 19078.2 LOAD: AVG 0.11925 MAX 0.170585 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 19078.2 LOAD: AVG 0.11925 MAX 0.170585 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 19078.2 LOAD: AVG 0.11925 MAX 0.170585 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 19078.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19078.2 PRESSURE: 7337000 274.475 -15.2886 -30.6518 -15.2894 -72.6531 12.9151 -30.6526 12.9151 122.849 GPRESSURE: 7337000 263.929 59.2082 11.6554 -14.3269 -71.2642 16.8803 -44.3531 31.5881 238.638 PRESSAVG: 7337000 -1.03921 -0.337919 63.5802 -0.337906 41.7478 -9.6649 63.5802 -9.66487 -27.3282 GPRESSAVG: 7337000 -0.816369 -0.62806 63.7221 -0.24352 41.6536 -9.26463 63.6182 -10.0155 -27.3447 TIMING: 7337000 CPU: 19076.5, 0.00257669/step Wall: 19076.5, 0.00257669/step, 1.90603 hours remaining, 210.785156 MB of memory in use. ENERGY: 7337000 587.1109 1830.4560 1749.4261 111.6969 -212298.1352 18375.2248 0.0000 0.0000 34541.3294 -155102.8910 299.5603 -189644.2204 -155001.2209 300.1161 108.2235 143.7678 561292.7259 4.4601 4.4975 PRESSURE: 7338000 68.1363 -34.3524 59.2938 -34.3532 119.111 218.03 59.2939 218.029 279.801 GPRESSURE: 7338000 138.949 -52.4648 28.2093 45.932 162.395 157.051 87.7608 250.609 261.55 PRESSAVG: 7338000 -9.57578 -17.8672 -3.93818 -17.8671 -7.13415 -9.24334 -3.93815 -9.24333 13.9825 GPRESSAVG: 7338000 -9.65063 -17.4891 -4.00679 -17.8594 -7.01397 -9.89243 -4.37174 -8.66213 14.066 TIMING: 7338000 CPU: 19079, 0.00256658/step Wall: 19079, 0.00256658/step, 1.89784 hours remaining, 210.984375 MB of memory in use. ENERGY: 7338000 636.3034 1763.8924 1732.1015 96.6574 -212575.8436 18527.8539 0.0000 0.0000 34635.0029 -155184.0321 300.3727 -189819.0350 -155094.2892 299.7036 155.6828 187.6311 560978.4170 -0.9091 -0.8662 PRESSURE: 7339000 -15.614 45.597 -79.5153 45.5975 -34.5037 -38.3807 -79.5151 -38.38 -188.541 GPRESSURE: 7339000 -14.1968 7.01669 -224.76 45.0713 15.1857 -71.4136 -81.0186 -91.0295 -132.494 PRESSAVG: 7339000 -10.3534 18.7112 -27.0173 18.7113 16.3556 -6.42071 -27.0173 -6.4207 -5.20808 GPRESSAVG: 7339000 -10.053 18.2899 -26.9216 18.583 16.524 -6.51165 -26.7693 -6.7893 -5.46198 TIMING: 7339000 CPU: 19081.6, 0.00256847/step Wall: 19081.6, 0.00256847/step, 1.89853 hours remaining, 210.984375 MB of memory in use. ENERGY: 7339000 567.9202 1793.2052 1754.4010 108.1587 -212160.7915 18053.8386 0.0000 0.0000 34294.2482 -155589.0195 297.4175 -189883.2677 -155490.4762 299.5307 -79.5528 -43.8351 561592.6860 0.2647 0.3363 PRESSURE: 7340000 -270.912 -107.547 127.105 -107.548 -239.335 142.755 127.107 142.754 -133.286 GPRESSURE: 7340000 -163.834 -75.7154 202.127 -89.1757 -165.137 130.257 68.3812 180.672 -197.785 PRESSAVG: 7340000 25.7518 28.1454 22.9791 28.1453 0.939343 18.075 22.9791 18.075 -34.5736 GPRESSAVG: 7340000 25.8565 28.2336 23.2341 28.1224 0.939365 18.6024 22.6583 17.5155 -34.5796 TIMING: 7340000 CPU: 19084.2, 0.00257786/step Wall: 19084.2, 0.00257786/step, 1.90475 hours remaining, 210.984375 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: 7340000 584.0827 1750.4878 1722.8838 98.4751 -212179.9809 17936.1741 0.0000 0.0000 34282.0202 -155805.8572 297.3115 -190087.8774 -155715.6795 297.9526 -214.5111 -175.5854 562268.3261 -2.6275 -2.5946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7340000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19088.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19088.2 LDB: =============== DONE WITH MIGRATION ================ 19088.2 LDB: ============= START OF LOAD BALANCING ============== 19088.5 LDB: Largest compute 5833 load 0.023831 is 20.0% of average load 0.119228 LDB: Average compute 0.001338 is 1.1% of average load 0.119228 LDB: TIME 19088.5 LOAD: AVG 0.119228 MAX 0.170305 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 19088.5 LOAD: AVG 0.119228 MAX 0.170306 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 19088.5 LOAD: AVG 0.119228 MAX 0.170306 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19088.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19088.5 PRESSURE: 7341000 15.9877 85.6358 75.617 85.6363 -21.3141 32.2351 75.6164 32.2354 -146.647 GPRESSURE: 7341000 61.5763 49.6807 83.0894 82.1754 -22.0527 9.1832 25.4745 41.004 -110.053 PRESSAVG: 7341000 -7.01767 -10.7275 10.7161 -10.7275 10.887 -7.13428 10.7161 -7.13426 -4.23755 GPRESSAVG: 7341000 -7.13453 -10.6122 10.5065 -10.9901 11.0171 -7.53327 11.1861 -6.80769 -4.12797 TIMING: 7341000 CPU: 19086.8, 0.00261114/step Wall: 19086.8, 0.00261114/step, 1.92862 hours remaining, 212.242188 MB of memory in use. ENERGY: 7341000 612.3295 1765.7948 1766.9372 104.2593 -212264.9244 18095.3081 0.0000 0.0000 34351.6941 -155568.6014 297.9157 -189920.2956 -155479.7136 298.5081 -50.6577 -23.5099 560285.2634 -0.1227 -0.0818 PRESSURE: 7342000 -54.0273 40.7788 -34.3521 40.7791 182.405 137.458 -34.3514 137.458 -45.5893 GPRESSURE: 7342000 -34.8821 52.6247 50.626 14.5211 265.495 159.253 -29.1445 180.112 -40.8305 PRESSAVG: 7342000 15.8591 -20.1101 -5.43195 -20.1101 14.7927 25.8884 -5.43196 25.8884 -20.8378 GPRESSAVG: 7342000 15.8766 -19.9786 -5.29759 -20.0113 14.9761 25.8781 -5.37004 26.1299 -20.9056 TIMING: 7342000 CPU: 19089.4, 0.00257496/step Wall: 19089.4, 0.00257496/step, 1.90118 hours remaining, 212.445312 MB of memory in use. ENERGY: 7342000 587.8903 1794.3847 1763.7044 99.2807 -212608.0508 18394.0330 0.0000 0.0000 34614.0408 -155354.7170 300.1909 -189968.7578 -155261.8235 299.0619 27.5963 63.2608 561869.3799 3.2713 3.3157 PRESSURE: 7343000 -281.689 -30.8706 -22.4391 -30.8701 -52.0663 36.3709 -22.44 36.3701 -133.071 GPRESSURE: 7343000 -262.592 18.8457 -22.1483 -89.2064 30.4098 38.3854 -13.682 110.048 -139.176 PRESSAVG: 7343000 -22.945 18.2331 7.71245 18.2331 33.3784 -37.5764 7.71247 -37.5765 -20.0353 GPRESSAVG: 7343000 -22.9638 18.1912 7.54515 18.1787 33.5364 -37.8391 7.4192 -37.3855 -20.0981 TIMING: 7343000 CPU: 19091.9, 0.00257624/step Wall: 19091.9, 0.00257624/step, 1.90141 hours remaining, 212.445312 MB of memory in use. ENERGY: 7343000 613.7145 1743.9431 1737.5728 91.2349 -211642.5504 17922.3508 0.0000 0.0000 34545.0770 -154988.6572 299.5928 -189533.7343 -154897.8224 299.5086 -155.6086 -123.7862 562989.6885 -3.2006 -3.1751 PRESSURE: 7344000 33.1851 55.3214 -63.9637 55.3207 -151.061 11.5276 -63.962 11.5274 5.66033 GPRESSURE: 7344000 74.4513 -10.9351 -13.926 27.7543 -88.0524 66.2126 -117.709 -56.2625 8.32908 PRESSAVG: 7344000 50.9968 -0.416406 2.78109 -0.416385 -37.3964 16.9172 2.78106 16.9172 4.64534 GPRESSAVG: 7344000 50.9125 -0.58959 2.88816 0.0515331 -37.6981 17.1373 2.6888 16.684 4.9727 TIMING: 7344000 CPU: 19094.5, 0.00257762/step Wall: 19094.5, 0.00257762/step, 1.90171 hours remaining, 212.445312 MB of memory in use. ENERGY: 7344000 606.2303 1781.7797 1721.6383 93.8927 -211806.2418 18089.7658 0.0000 0.0000 34388.2693 -155124.6657 298.2329 -189512.9349 -155028.5113 299.4957 -37.4052 -1.7573 562494.6962 6.0819 6.0624 LDB: ============= START OF LOAD BALANCING ============== 19098.6 LDB: ============== END OF LOAD BALANCING =============== 19098.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19098.6 LDB: ============= START OF LOAD BALANCING ============== 19098.8 LDB: Largest compute 5832 load 0.023708 is 19.9% of average load 0.119113 LDB: Average compute 0.001337 is 1.1% of average load 0.119113 LDB: TIME 19098.8 LOAD: AVG 0.119113 MAX 0.165143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.41 MB LDB: TIME 19098.8 LOAD: AVG 0.119113 MAX 0.165143 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 19098.8 LOAD: AVG 0.119113 MAX 0.165143 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19098.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19098.8 PRESSURE: 7345000 -7.85755 -46.7187 90.6385 -46.7195 48.2456 -101.798 90.6386 -101.798 -247.366 GPRESSURE: 7345000 28.4499 58.5924 72.6209 -116.7 63.988 -29.5091 58.7301 -215.368 -200.739 PRESSAVG: 7345000 -25.2728 -15.8395 -11.6134 -15.8395 9.909 6.41954 -11.6133 6.41954 -2.04585 GPRESSAVG: 7345000 -25.4959 -15.5904 -11.4539 -15.9663 9.74706 6.28073 -11.8274 6.59929 -1.88255 TIMING: 7345000 CPU: 19097.1, 0.0025941/step Wall: 19097.1, 0.0025941/step, 1.91315 hours remaining, 210.070312 MB of memory in use. ENERGY: 7345000 623.6942 1772.4037 1765.0325 107.4846 -212398.7869 18224.4606 0.0000 0.0000 34598.4891 -155307.2222 300.0560 -189905.7113 -155209.3739 299.1356 -68.9925 -36.1002 563466.3508 -5.8032 -5.8771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7345000 WRITING COORDINATES TO DCD FILE MD.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 38.6789 58.1072 -38.0398 58.1082 -88.037 -103.029 -38.0391 -103.029 -57.6653 GPRESSURE: 7346000 -14.9492 -32.2112 -13.2466 121.682 -17.8507 -59.6495 -66.2345 -45.8821 35.6937 PRESSAVG: 7346000 0.601249 -3.97273 36.2387 -3.97272 40.9159 3.05243 36.2387 3.05246 -51.4672 GPRESSAVG: 7346000 0.643327 -4.10643 36.2322 -3.83385 41.1079 3.10044 36.2928 3.32605 -51.7875 TIMING: 7346000 CPU: 19099.8, 0.00263401/step Wall: 19099.8, 0.00263401/step, 1.94185 hours remaining, 210.195312 MB of memory in use. ENERGY: 7346000 558.6430 1811.7846 1726.3847 91.0413 -212203.7938 18231.1269 0.0000 0.0000 34443.7114 -155341.1018 298.7137 -189784.8132 -155246.3676 299.8611 -35.6745 0.9646 562603.6333 -3.3167 -3.3454 PRESSURE: 7347000 -112.524 155.266 35.9477 155.267 -65.9504 -107.978 35.9482 -107.978 42.6149 GPRESSURE: 7347000 -82.8205 136.394 -20.536 99.3835 -27.2233 -62.9433 82.3769 -145.848 85.6565 PRESSAVG: 7347000 1.67466 13.1726 -3.54572 13.1726 -19.8609 -14.307 -3.54575 -14.307 5.7397 GPRESSAVG: 7347000 1.29813 12.7799 -3.7456 13.307 -20.1218 -14.2442 -3.51662 -14.8037 6.03881 TIMING: 7347000 CPU: 19102.3, 0.00257534/step Wall: 19102.3, 0.00257534/step, 1.89788 hours remaining, 210.195312 MB of memory in use. ENERGY: 7347000 604.6917 1761.1134 1744.7888 104.7299 -212396.0075 18272.4925 0.0000 0.0000 34761.1995 -155146.9916 301.4671 -189908.1911 -155052.2013 299.2882 -45.2865 -8.1291 560685.8968 -4.1488 -4.2616 PRESSURE: 7348000 45.2183 43.899 109.819 43.8979 -243.156 -89.8412 109.819 -89.8421 -159.953 GPRESSURE: 7348000 73.0719 -5.05185 96.1979 104.126 -167.736 0.112338 64.222 -128.755 -158.19 PRESSAVG: 7348000 -31.1948 26.2035 -15.4174 26.2035 13.4759 -10.2143 -15.4173 -10.2143 2.12217 GPRESSAVG: 7348000 -30.877 26.9833 -15.1755 25.9786 13.4691 -9.96257 -15.6896 -9.8815 1.7499 TIMING: 7348000 CPU: 19104.9, 0.00257651/step Wall: 19104.9, 0.00257651/step, 1.89803 hours remaining, 210.195312 MB of memory in use. ENERGY: 7348000 604.5685 1755.0748 1734.1965 112.3769 -212042.7100 18005.7324 0.0000 0.0000 34510.7187 -155320.0423 299.2948 -189830.7609 -155227.2996 299.5788 -119.2971 -84.2846 562643.1426 -5.1989 -5.2194 LDB: ============= START OF LOAD BALANCING ============== 19108.9 LDB: ============== END OF LOAD BALANCING =============== 19108.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19108.9 LDB: ============= START OF LOAD BALANCING ============== 19109.2 LDB: Largest compute 5832 load 0.024020 is 20.2% of average load 0.119141 LDB: Average compute 0.001335 is 1.1% of average load 0.119141 LDB: TIME 19109.2 LOAD: AVG 0.119141 MAX 0.168846 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 19109.2 LOAD: AVG 0.119141 MAX 0.168846 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 19109.2 LOAD: AVG 0.119141 MAX 0.168846 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19109.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19109.2 PRESSURE: 7349000 293.26 97.6025 -8.82709 97.6026 -153.731 45.9475 -8.827 45.9465 3.33645 GPRESSURE: 7349000 368.696 126.903 -33.0226 102.144 -119.685 36.4923 -17.0051 36.475 -9.95274 PRESSAVG: 7349000 6.59253 20.9677 5.91564 20.9678 -36.7425 13.6009 5.91565 13.6009 17.3776 GPRESSAVG: 7349000 6.66404 20.4241 5.68433 21.1684 -36.963 13.0583 6.04408 13.5033 17.3677 TIMING: 7349000 CPU: 19107.5, 0.0025957/step Wall: 19107.5, 0.0025957/step, 1.91145 hours remaining, 210.785156 MB of memory in use. ENERGY: 7349000 592.0209 1711.2799 1746.6122 103.7598 -211990.4377 18220.8051 0.0000 0.0000 34430.2269 -155185.7329 298.5968 -189615.9598 -155090.4252 299.9173 47.6219 79.6861 562255.8712 -4.2575 -4.3104 PRESSURE: 7350000 -291.361 195.626 167.984 195.627 -211.281 94.8429 167.986 94.842 -117.889 GPRESSURE: 7350000 -247.489 210.066 139.025 195.11 -185.922 74.7768 85.3063 182.333 -88.7177 PRESSAVG: 7350000 6.92135 -1.44888 -10.0038 -1.44888 -7.31239 4.29958 -10.0038 4.2996 -4.91803 GPRESSAVG: 7350000 6.80524 -1.35942 -9.8459 -1.59316 -7.18613 4.48775 -9.9223 4.41035 -4.82266 TIMING: 7350000 CPU: 19110.1, 0.00257669/step Wall: 19110.1, 0.00257668/step, 1.89673 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: 7350000 586.4468 1789.5171 1729.9383 97.1025 -211520.6625 17612.7624 0.0000 0.0000 34685.2447 -155019.6508 300.8084 -189704.8955 -154922.8405 300.1254 -206.8436 -174.0431 560304.1789 -1.7697 -1.7345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7350000 WRITING COORDINATES TO DCD FILE MD.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 -52.4533 144.187 80.757 144.188 -113.837 -39.9238 80.7558 -39.9241 -36.7903 GPRESSURE: 7351000 -39.1536 105.136 87.1369 82.3408 -38.3751 -22.6739 106.025 -64.9478 -18.4846 PRESSAVG: 7351000 4.68156 1.51223 5.15225 1.51224 -4.14858 -10.0682 5.15217 -10.0682 6.25473 GPRESSAVG: 7351000 4.74978 1.3302 5.34153 1.71681 -4.20768 -10.1127 4.95844 -10.2451 6.27945 TIMING: 7351000 CPU: 19112.7, 0.00260513/step Wall: 19112.7, 0.00260513/step, 1.91694 hours remaining, 210.785156 MB of memory in use. ENERGY: 7351000 616.2240 1777.3406 1728.4862 92.1511 -212219.0839 18084.4592 0.0000 0.0000 34652.8804 -155267.5424 300.5277 -189920.4228 -155173.3849 299.6560 -67.6936 -32.0044 561607.0905 2.2626 2.2738 PRESSURE: 7352000 -18.9512 -54.9241 -125.03 -54.9255 122.838 20.5457 -125.03 20.5465 -254.176 GPRESSURE: 7352000 39.0936 -117.796 -90.7173 33.5793 163.065 -38.4247 -155.615 30.9705 -249.947 PRESSAVG: 7352000 9.46168 -3.9715 5.41155 -3.9715 7.0233 -3.99542 5.41155 -3.99541 -2.80312 GPRESSAVG: 7352000 9.35223 -3.43513 5.27193 -4.24456 7.06896 -4.22254 5.08959 -4.13923 -2.71165 TIMING: 7352000 CPU: 19115.3, 0.00257106/step Wall: 19115.3, 0.00257106/step, 1.89116 hours remaining, 210.785156 MB of memory in use. ENERGY: 7352000 591.3062 1750.9641 1717.2199 86.7321 -212132.3892 18175.2962 0.0000 0.0000 34391.1095 -155419.7612 298.2575 -189810.8707 -155327.4790 298.7424 -50.0964 -15.9296 561519.2932 4.5606 4.5698 LDB: ============= START OF LOAD BALANCING ============== 19119.3 LDB: ============== END OF LOAD BALANCING =============== 19119.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19119.3 LDB: ============= START OF LOAD BALANCING ============== 19119.5 LDB: Largest compute 5832 load 0.024153 is 20.3% of average load 0.119235 LDB: Average compute 0.001332 is 1.1% of average load 0.119235 LDB: TIME 19119.6 LOAD: AVG 0.119235 MAX 0.165668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 19119.6 LOAD: AVG 0.119235 MAX 0.165669 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 19119.6 LOAD: AVG 0.119235 MAX 0.165669 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19119.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19119.6 PRESSURE: 7353000 -12.039 26.9457 -53.4589 26.9453 13.3805 -27.0313 -53.459 -27.031 -70.8746 GPRESSURE: 7353000 72.0029 73.1929 -92.0578 29.6694 27.4937 -42.1888 -36.9466 -9.58783 -67.4741 PRESSAVG: 7353000 5.58321 -10.3361 -28.0992 -10.3361 -4.57621 -3.93621 -28.0992 -3.93621 6.31537 GPRESSAVG: 7353000 5.82504 -10.6867 -27.8851 -10.298 -4.40376 -4.15181 -27.9466 -3.4316 6.25766 TIMING: 7353000 CPU: 19117.8, 0.0025835/step Wall: 19117.8, 0.0025835/step, 1.89959 hours remaining, 211.042969 MB of memory in use. ENERGY: 7353000 622.8285 1809.3701 1729.0083 106.5432 -212029.5703 18090.8218 0.0000 0.0000 34354.9386 -155316.0598 297.9438 -189670.9983 -155224.0753 298.6771 -23.1777 10.6742 561330.9995 2.4408 2.5596 PRESSURE: 7354000 -244.59 -156.007 150.273 -156.007 95.0015 115.04 150.272 115.041 -313.114 GPRESSURE: 7354000 -192.962 -192.259 217.803 -106.319 164.145 147.905 80.099 50.6107 -326.287 PRESSAVG: 7354000 -5.56587 3.92756 -2.25281 3.92754 54.4642 26.8601 -2.25279 26.8601 -32.0064 GPRESSAVG: 7354000 -5.37208 4.25267 -2.49432 3.47914 54.5159 27.1386 -2.04986 26.5995 -32.3206 TIMING: 7354000 CPU: 19120.4, 0.00256913/step Wall: 19120.4, 0.00256913/step, 1.88831 hours remaining, 211.042969 MB of memory in use. ENERGY: 7354000 643.4998 1774.9347 1736.1271 103.3699 -212174.6916 18056.7967 0.0000 0.0000 34621.3117 -155238.6516 300.2540 -189859.9633 -155143.6836 299.0960 -154.2344 -118.3681 561022.3624 5.6306 5.6078 PRESSURE: 7355000 285.358 -7.96651 -76.4515 -7.96734 61.9113 -56.6511 -76.4518 -56.6517 213.177 GPRESSURE: 7355000 371.67 -32.2612 15.2392 -16.1038 3.26814 -79.6265 -27.0644 14.9043 277.35 PRESSAVG: 7355000 5.97264 8.83554 6.49751 8.83551 45.4881 27.4774 6.49753 27.4773 -19.5571 GPRESSAVG: 7355000 6.10024 8.2437 6.78552 9.20427 45.2163 27.2812 6.418 27.6747 -19.566 TIMING: 7355000 CPU: 19123, 0.00257737/step Wall: 19123, 0.00257737/step, 1.89365 hours remaining, 211.042969 MB of memory in use. ENERGY: 7355000 628.9436 1763.9427 1740.6704 105.5886 -212269.6504 18445.3913 0.0000 0.0000 34364.1015 -155221.0123 298.0233 -189585.1137 -155125.9049 299.4409 186.8155 217.4296 562104.7546 10.6345 10.5835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7355000 WRITING COORDINATES TO DCD FILE MD.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 241.513 2.01275 167.379 2.01428 -186.087 -6.99333 167.38 -6.99269 100.499 GPRESSURE: 7356000 281.296 -36.7531 205.86 41.4278 -105.018 -31.0578 127.305 13.9634 90.4279 PRESSAVG: 7356000 23.4505 3.11599 31.1315 3.11604 -36.5792 -4.8986 31.1315 -4.89857 0.381157 GPRESSAVG: 7356000 23.265 2.87745 31.3721 2.91976 -36.6893 -4.67041 31.3574 -5.05523 0.502044 TIMING: 7356000 CPU: 19125.6, 0.00258423/step Wall: 19125.6, 0.00258423/step, 1.89797 hours remaining, 211.042969 MB of memory in use. ENERGY: 7356000 574.8332 1780.6486 1744.2422 111.6874 -212917.3855 18662.6964 0.0000 0.0000 34355.8623 -155687.4155 297.9519 -190043.2778 -155603.9774 298.6466 51.9751 88.9019 562949.4266 -4.2492 -4.3074 LDB: ============= START OF LOAD BALANCING ============== 19129.6 LDB: ============== END OF LOAD BALANCING =============== 19129.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19129.6 LDB: ============= START OF LOAD BALANCING ============== 19129.9 LDB: Largest compute 5832 load 0.023623 is 19.8% of average load 0.119212 LDB: Average compute 0.001334 is 1.1% of average load 0.119212 LDB: TIME 19129.9 LOAD: AVG 0.119212 MAX 0.165649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.609 MB LDB: TIME 19129.9 LOAD: AVG 0.119212 MAX 0.165649 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.812 MB LDB: TIME 19129.9 LOAD: AVG 0.119212 MAX 0.165649 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.812 MB LDB: ============== END OF LOAD BALANCING =============== 19129.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19129.9 PRESSURE: 7357000 -315.761 26.1909 -206.648 26.1902 -253.166 20.7419 -206.647 20.7406 -128.048 GPRESSURE: 7357000 -253.849 -37.001 -160.61 63.7646 -216.889 3.73834 -162.585 3.09234 -123.765 PRESSAVG: 7357000 21.5194 8.31312 -24.8012 8.31312 -12.3131 -3.17605 -24.8013 -3.17605 3.35247 GPRESSAVG: 7357000 21.6913 8.70937 -24.6478 7.91449 -12.1881 -3.27553 -25.0559 -2.94293 3.10536 TIMING: 7357000 CPU: 19128.1, 0.00257993/step Wall: 19128.1, 0.00257993/step, 1.8941 hours remaining, 210.906250 MB of memory in use. ENERGY: 7357000 596.6166 1736.7443 1734.0708 103.2762 -212196.0754 18096.8660 0.0000 0.0000 34516.2845 -155412.2171 299.3431 -189928.5015 -155316.3610 299.0879 -232.3252 -198.1677 563520.9874 4.1863 4.2029 PRESSURE: 7358000 171.301 28.652 131.972 28.6522 123.486 -76.3499 131.972 -76.3499 -23.3582 GPRESSURE: 7358000 226.272 43.1726 152.472 37.1866 80.9751 -27.2643 67.585 -92.9819 65.4904 PRESSAVG: 7358000 -10.1958 -22.2908 -14.2248 -22.2908 -0.289994 -7.42025 -14.2248 -7.42021 18.9557 GPRESSAVG: 7358000 -10.3301 -22.4243 -14.0423 -22.0477 -0.13406 -7.32336 -14.1113 -8.19836 19.2873 TIMING: 7358000 CPU: 19130.7, 0.00257272/step Wall: 19130.7, 0.00257272/step, 1.88809 hours remaining, 210.976562 MB of memory in use. ENERGY: 7358000 582.8759 1825.0500 1740.1020 106.7211 -212765.6458 18244.4079 0.0000 0.0000 34730.9887 -155535.5001 301.2051 -190266.4888 -155440.7565 299.1932 90.4763 124.2460 560372.0323 2.8233 2.9410 PRESSURE: 7359000 -104.628 -2.74376 -73.2956 -2.74393 -143.937 -27.5047 -73.294 -27.5038 7.30502 GPRESSURE: 7359000 -119.356 -38.5812 -42.9559 26.2374 -93.4347 -9.34468 -52.6843 -16.4922 75.8745 PRESSAVG: 7359000 18.6875 -14.3331 13.3291 -14.3331 -2.71489 -3.93374 13.3291 -3.93373 -25.184 GPRESSAVG: 7359000 18.5122 -14.3284 13.0165 -14.5043 -3.03984 -3.90096 13.4022 -3.65924 -24.8925 TIMING: 7359000 CPU: 19133.3, 0.00258173/step Wall: 19133.3, 0.00258173/step, 1.89398 hours remaining, 210.976562 MB of memory in use. ENERGY: 7359000 622.5506 1726.2220 1737.6325 97.1075 -212197.2541 18163.3072 0.0000 0.0000 34230.6345 -155619.7998 296.8658 -189850.4343 -155529.7018 298.6587 -80.4201 -45.6389 561946.2645 -3.0705 -3.1400 PRESSURE: 7360000 -237.719 -145.484 -145.062 -145.484 -240.449 -2.46079 -145.063 -2.46176 18.9069 GPRESSURE: 7360000 -228.694 -190.633 -134.567 -131.84 -176.01 42.5275 -164.914 13.0186 44.0601 PRESSAVG: 7360000 1.48517 -12.061 3.02837 -12.061 -22.1499 -3.65729 3.02837 -3.65723 24.1832 GPRESSAVG: 7360000 1.46069 -12.5636 2.9735 -11.7325 -21.9174 -3.91845 2.84055 -3.3728 24.0941 TIMING: 7360000 CPU: 19135.9, 0.00258402/step Wall: 19135.9, 0.00258402/step, 1.89495 hours remaining, 210.976562 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: 7360000 624.3123 1785.3753 1756.4028 115.9806 -212624.4852 18307.5471 0.0000 0.0000 34493.9399 -155540.9272 299.1493 -190034.8671 -155438.1790 298.5822 -153.0871 -120.2146 561221.4400 1.1728 1.2125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7360000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7360000 WRITING COORDINATES TO RESTART FILE AT STEP 7360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19140 LDB: ============== END OF LOAD BALANCING =============== 19140 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19140 LDB: ============= START OF LOAD BALANCING ============== 19140.3 LDB: Largest compute 5832 load 0.022368 is 18.8% of average load 0.119206 LDB: Average compute 0.001338 is 1.1% of average load 0.119206 LDB: TIME 19140.3 LOAD: AVG 0.119206 MAX 0.168774 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 19140.3 LOAD: AVG 0.119206 MAX 0.168774 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: TIME 19140.3 LOAD: AVG 0.119206 MAX 0.168774 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: ============== END OF LOAD BALANCING =============== 19140.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19140.3 PRESSURE: 7361000 -135.639 -81.6574 -37.712 -81.6588 -150.426 44.0426 -37.7123 44.0439 93.2846 GPRESSURE: 7361000 -91.6584 -123.861 -39.4458 -44.2597 -120.974 -15.0855 -51.9311 15.7378 110.12 PRESSAVG: 7361000 13.1416 18.8392 -10.0375 18.8392 -3.81141 -5.78178 -10.0375 -5.78176 -0.28349 GPRESSAVG: 7361000 13.5093 19.1301 -10.0426 18.5164 -3.78311 -5.63091 -9.72404 -6.05366 -0.453866 TIMING: 7361000 CPU: 19138.6, 0.00268864/step Wall: 19138.6, 0.00268864/step, 1.97092 hours remaining, 212.902344 MB of memory in use. ENERGY: 7361000 614.3190 1803.0556 1706.2795 107.5064 -212381.4262 18106.8096 0.0000 0.0000 34397.5883 -155645.8678 298.3137 -190043.4561 -155553.6548 298.4800 -64.2601 -34.1709 559462.6878 3.0156 3.0908 PRESSURE: 7362000 -172.055 -96.9077 27.7448 -96.9071 49.4558 46.2631 27.7445 46.263 70.2729 GPRESSURE: 7362000 -112.997 -104.606 57.9929 -66.985 6.3215 104.309 -0.254695 72.8357 161.969 PRESSAVG: 7362000 -40.9288 -2.02464 12.8682 -2.02464 -11.3627 7.97516 12.8682 7.97514 53.8246 GPRESSAVG: 7362000 -41.0876 -1.78062 12.6222 -1.83838 -11.4157 8.08697 12.9105 7.84548 53.9565 TIMING: 7362000 CPU: 19141.1, 0.00255741/step Wall: 19141.1, 0.00255741/step, 1.87402 hours remaining, 213.101562 MB of memory in use. ENERGY: 7362000 592.8873 1865.7396 1752.1325 93.5940 -212567.4023 18277.1335 0.0000 0.0000 34499.3199 -155486.5954 299.1960 -189985.9153 -155390.7099 298.7122 -17.4420 18.4310 559933.1759 0.5110 0.4844 PRESSURE: 7363000 -84.6803 14.7086 4.65334 14.7082 152.38 -145.164 4.65304 -145.165 3.46351 GPRESSURE: 7363000 -24.7378 -5.59103 70.7399 -24.558 180.931 -79.8756 11.5094 -93.1333 23.7322 PRESSAVG: 7363000 -8.75294 -13.4923 -17.9256 -13.4923 -8.56217 -2.98887 -17.9256 -2.98887 19.6811 GPRESSAVG: 7363000 -8.70933 -13.5167 -17.7697 -13.3837 -8.62227 -2.84604 -17.5884 -2.67696 19.5979 TIMING: 7363000 CPU: 19143.7, 0.00256475/step Wall: 19143.7, 0.00256475/step, 1.87868 hours remaining, 213.101562 MB of memory in use. ENERGY: 7363000 576.6181 1775.2122 1734.8167 96.7643 -212163.7964 18098.6212 0.0000 0.0000 34422.7993 -155458.9646 298.5324 -189881.7639 -155366.7037 299.3026 23.7212 59.9752 561922.7332 0.7887 0.7554 PRESSURE: 7364000 -78.3823 -11.3465 -33.1588 -11.3449 203.291 -64.3146 -33.1591 -64.3164 1.8423 GPRESSURE: 7364000 -22.0405 -22.4985 -117.267 -66.3004 183.628 -51.8806 -45.9442 -83.2755 59.6229 PRESSAVG: 7364000 -32.0455 5.81117 22.7603 5.81117 -40.2256 0.514857 22.7603 0.514858 66.5608 GPRESSAVG: 7364000 -32.1463 5.6001 22.2815 5.77556 -40.2801 0.506758 22.6477 0.0116283 66.6895 TIMING: 7364000 CPU: 19146.3, 0.00257499/step Wall: 19146.3, 0.00257499/step, 1.88546 hours remaining, 213.101562 MB of memory in use. ENERGY: 7364000 617.1488 1788.1710 1733.8225 95.1747 -212513.3093 18285.3363 0.0000 0.0000 34535.2583 -155458.3976 299.5077 -189993.6559 -155363.9000 298.6104 42.2504 73.7367 560490.1222 -1.9035 -1.9123 LDB: ============= START OF LOAD BALANCING ============== 19150.3 LDB: ============== END OF LOAD BALANCING =============== 19150.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19150.3 LDB: ============= START OF LOAD BALANCING ============== 19150.6 LDB: Largest compute 5832 load 0.024492 is 20.5% of average load 0.119189 LDB: Average compute 0.001339 is 1.1% of average load 0.119189 LDB: TIME 19150.6 LOAD: AVG 0.119189 MAX 0.169661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 19150.6 LOAD: AVG 0.119189 MAX 0.169661 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 19150.6 LOAD: AVG 0.119189 MAX 0.169661 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: ============== END OF LOAD BALANCING =============== 19150.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19150.6 PRESSURE: 7365000 -210.299 -106.35 -41.4381 -106.35 -157.235 -4.3281 -41.438 -4.32789 -0.120142 GPRESSURE: 7365000 -223.723 -89.1557 -49.077 -95.4252 -105.874 4.85035 -49.6898 -29.8953 54.5581 PRESSAVG: 7365000 -14.3041 -2.73398 30.5562 -2.73404 25.1154 -28.6089 30.5563 -28.609 0.75581 GPRESSAVG: 7365000 -14.3541 -2.75022 30.7934 -2.35808 25.0132 -28.9388 30.4947 -28.1629 0.767008 TIMING: 7365000 CPU: 19148.9, 0.0025866/step Wall: 19148.9, 0.0025866/step, 1.89325 hours remaining, 211.554688 MB of memory in use. ENERGY: 7365000 566.7200 1838.7997 1749.2884 97.2590 -212144.9125 18056.1022 0.0000 0.0000 34524.6995 -155312.0436 299.4161 -189836.7431 -155218.0676 298.9498 -122.5513 -91.6796 561348.2394 3.8557 3.8087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7365000 WRITING COORDINATES TO DCD FILE MD.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 131.761 -144.115 -191.825 -144.115 38.9966 -104.942 -191.825 -104.943 226.577 GPRESSURE: 7366000 178.256 -226.42 -251.82 -86.2489 14.2615 -41.9855 -155.063 -117.821 298.813 PRESSAVG: 7366000 23.1969 25.7071 -1.44691 25.7072 -14.6558 -12.3536 -1.4469 -12.3536 -2.94125 GPRESSAVG: 7366000 23.2949 25.8716 -1.31251 25.3478 -14.5559 -12.3532 -1.32602 -12.1655 -2.88803 TIMING: 7366000 CPU: 19151.5, 0.00259659/step Wall: 19151.5, 0.00259659/step, 1.89983 hours remaining, 211.554688 MB of memory in use. ENERGY: 7366000 593.2749 1788.1851 1739.0173 108.0141 -212252.2506 18322.1265 0.0000 0.0000 34741.8209 -154959.8118 301.2991 -189701.6328 -154860.9148 300.2637 132.4448 163.7770 559665.9782 1.8666 1.9503 PRESSURE: 7367000 -165.558 -55.7876 129.335 -55.7883 -67.8169 60.3794 129.336 60.3783 -71.228 GPRESSURE: 7367000 -151.354 -44.4829 87.1443 -2.33124 -15.7302 112.221 166.203 -0.0264128 -37.8465 PRESSAVG: 7367000 7.2603 -33.2706 8.96067 -33.2707 -31.4963 8.69212 8.96069 8.69209 15.8647 GPRESSAVG: 7367000 7.30316 -32.8439 9.14597 -33.5162 -31.6317 9.08765 9.0498 8.63473 15.9444 TIMING: 7367000 CPU: 19154, 0.00256359/step Wall: 19154, 0.00256359/step, 1.87498 hours remaining, 211.554688 MB of memory in use. ENERGY: 7367000 601.6155 1727.5356 1741.7608 100.8874 -212362.0829 18321.3263 0.0000 0.0000 34550.8356 -155318.1217 299.6428 -189868.9573 -155222.7595 300.3100 -101.5343 -68.3102 564484.6285 -2.7904 -2.7947 PRESSURE: 7368000 25.6067 63.3771 -51.6817 63.3768 -127.39 0.848282 -51.6823 0.847932 -288.166 GPRESSURE: 7368000 48.677 80.7128 -9.7263 35.212 -100.905 31.7 -97.6872 -48.9812 -233.182 PRESSAVG: 7368000 -15.9627 19.5478 7.38917 19.5478 -27.8922 -34.9875 7.38913 -34.9875 26.3147 GPRESSAVG: 7368000 -16.1221 19.401 7.65062 19.2752 -27.7631 -34.6603 7.16311 -35.418 26.2731 TIMING: 7368000 CPU: 19156.6, 0.00257039/step Wall: 19156.6, 0.00257039/step, 1.87924 hours remaining, 211.554688 MB of memory in use. ENERGY: 7368000 602.2199 1770.1961 1722.4410 100.1671 -212280.4832 18196.8428 0.0000 0.0000 34772.0768 -155116.5395 301.5615 -189888.6164 -155022.3688 299.6827 -129.9833 -95.1366 562493.3626 -5.8467 -5.8707 LDB: ============= START OF LOAD BALANCING ============== 19160.6 LDB: ============== END OF LOAD BALANCING =============== 19160.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19160.6 LDB: ============= START OF LOAD BALANCING ============== 19160.9 LDB: Largest compute 5832 load 0.025663 is 21.5% of average load 0.119199 LDB: Average compute 0.001338 is 1.1% of average load 0.119199 LDB: TIME 19160.9 LOAD: AVG 0.119199 MAX 0.167006 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.863 MB LDB: TIME 19160.9 LOAD: AVG 0.119199 MAX 0.167006 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.07 MB LDB: TIME 19160.9 LOAD: AVG 0.119199 MAX 0.167006 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19160.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19160.9 PRESSURE: 7369000 -168.011 91.8948 -130.343 91.8956 -28.114 80.3301 -130.344 80.3314 -80.8274 GPRESSURE: 7369000 -139.114 117.058 -55.1631 -27.8066 -6.86636 49.2205 -189.836 98.2006 -39.962 PRESSAVG: 7369000 1.00616 -6.77049 -26.6885 -6.77046 24.1984 11.0997 -26.6884 11.0997 -10.2864 GPRESSAVG: 7369000 1.03719 -6.71008 -26.8356 -6.5874 24.2639 10.5703 -26.8835 11.4493 -10.5058 TIMING: 7369000 CPU: 19159.2, 0.00258665/step Wall: 19159.2, 0.00258665/step, 1.89041 hours remaining, 210.582031 MB of memory in use. ENERGY: 7369000 613.0069 1771.0037 1746.1764 95.4149 -212527.6197 18317.1071 0.0000 0.0000 34631.2061 -155353.7045 300.3398 -189984.9106 -155265.6492 299.9392 -92.3176 -61.9809 563311.4616 4.9727 4.9318 WRITING COORDINATES TO DCD FILE MD.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: 7370000 205.321 70.5915 51.7103 70.5918 -15.4727 -99.5363 51.7096 -99.5384 423.423 GPRESSURE: 7370000 242.794 -15.5276 27.4211 87.0912 57.3776 -47.8786 22.8164 -137.779 413.339 PRESSAVG: 7370000 -33.0157 1.05276 -9.87374 1.05274 12.7856 -18.8687 -9.87375 -18.8687 29.1437 GPRESSAVG: 7370000 -32.8595 0.547422 -9.98542 1.36172 12.9688 -19.1498 -10.1033 -19.0294 28.6233 TIMING: 7370000 CPU: 19161.8, 0.00259516/step Wall: 19161.8, 0.00259516/step, 1.89591 hours remaining, 210.582031 MB of memory 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 607.2359 1798.5275 1729.2804 113.8263 -212831.4330 18740.2889 0.0000 0.0000 34493.8437 -155348.4302 299.1485 -189842.2739 -155254.1339 299.2144 204.4238 237.8369 561397.1094 2.9712 2.9109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7370000 PRESSURE: 7371000 227.711 96.2041 -65.6029 96.2035 91.9127 -129.448 -65.6026 -129.447 -49.1153 GPRESSURE: 7371000 285.024 109.482 -65.7304 13.3963 91.56 -100.172 -71.3299 -55.0941 3.68424 PRESSAVG: 7371000 46.4947 -15.1973 4.36831 -15.1973 -46.6176 -10.2276 4.36834 -10.2276 -5.98376 GPRESSAVG: 7371000 46.5132 -14.6351 4.25963 -15.8145 -46.9245 -10.0751 4.94074 -10.068 -5.74849 TIMING: 7371000 CPU: 19164.3, 0.00257425/step Wall: 19164.3, 0.00257425/step, 1.87992 hours remaining, 210.582031 MB of memory in use. ENERGY: 7371000 596.7127 1781.3313 1747.3247 102.3127 -212331.1725 18383.7299 0.0000 0.0000 34422.5045 -155297.2566 298.5298 -189719.7611 -155199.3905 299.3831 90.1696 126.7559 561398.4459 -2.0355 -2.0533 PRESSURE: 7372000 16.99 -92.7531 -32.1119 -92.7509 29.0047 17.2011 -32.1105 17.2014 -39.7312 GPRESSURE: 7372000 42.0057 -130.765 50.0812 -15.9236 88.6381 -36.6812 -120.217 80.4376 -36.5591 PRESSAVG: 7372000 17.0388 -0.0607307 -4.70863 -0.060746 -22.7749 -6.32194 -4.70863 -6.32194 -15.0818 GPRESSAVG: 7372000 17.0577 -0.298864 -4.59001 0.355623 -22.5984 -6.72331 -4.86936 -6.32767 -15.0896 TIMING: 7372000 CPU: 19166.9, 0.00256641/step Wall: 19166.9, 0.00256641/step, 1.87348 hours remaining, 210.582031 MB of memory in use. ENERGY: 7372000 581.1889 1766.9439 1741.0220 105.2818 -212237.2706 18210.0511 0.0000 0.0000 34671.5983 -155161.1847 300.6901 -189832.7830 -155072.4731 299.4100 2.0878 31.3616 561666.0380 -6.9393 -6.8768 LDB: ============= START OF LOAD BALANCING ============== 19170.9 LDB: ============== END OF LOAD BALANCING =============== 19170.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19170.9 LDB: ============= START OF LOAD BALANCING ============== 19171.2 LDB: Largest compute 5832 load 0.023619 is 19.8% of average load 0.119174 LDB: Average compute 0.001338 is 1.1% of average load 0.119174 LDB: TIME 19171.2 LOAD: AVG 0.119174 MAX 0.168897 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 19171.2 LOAD: AVG 0.119174 MAX 0.168897 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 19171.2 LOAD: AVG 0.119174 MAX 0.168897 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19171.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19171.2 PRESSURE: 7373000 6.48226 160.488 21.03 160.487 -110.172 -87.7447 21.0299 -87.745 167.62 GPRESSURE: 7373000 77.9489 146.784 69.0429 164.055 -112.636 -120.225 -36.1458 -40.1489 201.231 PRESSAVG: 7373000 8.67071 14.9707 -7.76345 14.9707 -30.5258 -0.589883 -7.76347 -0.589902 20.8484 GPRESSAVG: 7373000 8.44822 15.3359 -7.81755 14.8639 -30.405 -0.41208 -7.52218 -1.14655 20.9985 TIMING: 7373000 CPU: 19169.5, 0.00257841/step Wall: 19169.5, 0.00257841/step, 1.88152 hours remaining, 211.296875 MB of memory in use. ENERGY: 7373000 574.1454 1796.6969 1715.3828 109.5734 -212518.6361 18302.1875 0.0000 0.0000 34517.2624 -155503.3877 299.3516 -190020.6501 -155416.9069 298.8209 21.3100 55.5145 563345.5393 -0.3356 -0.3194 PRESSURE: 7374000 -31.715 69.2145 36.1857 69.2151 -12.1556 36.1357 36.1858 36.1352 89.4934 GPRESSURE: 7374000 81.9398 94.5654 87.4729 122.458 -59.4014 149.792 -98.7621 20.1769 143.181 PRESSAVG: 7374000 16.0596 -14.4481 -1.34091 -14.4481 -22.9877 -7.79104 -1.34091 -7.79106 -1.36206 GPRESSAVG: 7374000 16.3706 -14.081 -1.26754 -14.5446 -23.0286 -7.72411 -1.21268 -7.25194 -1.60596 TIMING: 7374000 CPU: 19172.1, 0.00257178/step Wall: 19172.1, 0.00257178/step, 1.87597 hours remaining, 211.296875 MB of memory in use. ENERGY: 7374000 608.3987 1794.4170 1761.4592 104.1250 -212311.5087 18204.5272 0.0000 0.0000 34575.2832 -155263.2983 299.8548 -189838.5816 -155167.9858 298.9890 15.2076 55.2399 561484.5755 -2.7634 -2.7547 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7375000 WRITING COORDINATES TO RESTART FILE AT STEP 7375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7375000 -35.9591 -160.294 -20.5863 -160.294 -168.064 28.8383 -20.5861 28.8372 -200.068 GPRESSURE: 7375000 -9.21954 -108.883 44.5015 -129.653 -111.216 1.80638 -122.649 99.5709 -186.103 PRESSAVG: 7375000 -3.74605 17.828 11.9828 17.828 -1.85689 -15.5141 11.9828 -15.514 -7.51626 GPRESSAVG: 7375000 -3.89699 17.4234 11.7867 17.9057 -1.95632 -15.4846 11.5138 -15.7274 -7.3389 TIMING: 7375000 CPU: 19174.7, 0.00260701/step Wall: 19174.7, 0.00260701/step, 1.90094 hours remaining, 211.296875 MB of memory in use. ENERGY: 7375000 606.3992 1757.5958 1759.5011 114.0503 -212472.6729 18187.2917 0.0000 0.0000 34648.2102 -155399.6246 300.4872 -190047.8349 -155305.4718 299.4392 -134.6973 -102.1795 562586.9020 -4.3731 -4.3974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7375000 WRITING VELOCITIES TO RESTART FILE AT STEP 7375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7376000 -172.451 -15.3867 -110.95 -15.3872 -183.995 44.0881 -110.949 44.0884 -168.855 GPRESSURE: 7376000 -110.323 41.4138 -59.3261 63.6007 -159.782 61.1788 -140.672 33.1588 -146.264 PRESSAVG: 7376000 -22.7586 12.9617 9.93847 12.9617 14.5948 46.1769 9.93847 46.1769 14.9146 GPRESSAVG: 7376000 -22.5696 13.0168 10.4035 13.1393 14.6046 46.229 9.93266 46.1594 14.5465 TIMING: 7376000 CPU: 19177.2, 0.00257992/step Wall: 19177.2, 0.00257992/step, 1.88048 hours remaining, 211.296875 MB of memory in use. ENERGY: 7376000 591.5888 1768.1547 1717.5635 112.9750 -212174.5556 18082.3223 0.0000 0.0000 34441.0281 -155460.9230 298.6905 -189901.9512 -155365.7341 299.2250 -175.1002 -138.7897 562692.5222 2.2503 2.1938 LDB: ============= START OF LOAD BALANCING ============== 19181.3 LDB: ============== END OF LOAD BALANCING =============== 19181.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19181.3 LDB: ============= START OF LOAD BALANCING ============== 19181.5 LDB: Largest compute 5832 load 0.024819 is 20.8% of average load 0.119167 LDB: Average compute 0.001341 is 1.1% of average load 0.119167 LDB: TIME 19181.6 LOAD: AVG 0.119167 MAX 0.171202 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 19181.6 LOAD: AVG 0.119167 MAX 0.171202 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 19181.6 LOAD: AVG 0.119167 MAX 0.171202 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19181.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19181.6 PRESSURE: 7377000 121.737 381.492 -98.8794 381.492 -85.6978 -52.9423 -98.8788 -52.944 150.119 GPRESSURE: 7377000 118.549 429.344 -105.186 353.222 -63.7988 51.5702 -164.258 -76.0134 238.104 PRESSAVG: 7377000 -0.222682 25.1543 -11.4959 25.1543 31.9721 14.7705 -11.4958 14.7705 -12.6856 GPRESSAVG: 7377000 -0.367144 25.3167 -11.279 24.9371 32.2111 14.4896 -11.6546 14.6032 -12.6742 TIMING: 7377000 CPU: 19179.8, 0.0025915/step Wall: 19179.8, 0.0025915/step, 1.88819 hours remaining, 213.355469 MB of memory in use. ENERGY: 7377000 602.1548 1726.8042 1727.6694 91.2138 -212625.0827 18369.9845 0.0000 0.0000 34413.9451 -155693.3110 298.4556 -190107.2561 -155602.5184 298.3549 62.0526 97.6182 560286.0404 6.3546 6.3899 PRESSURE: 7378000 -63.2303 -4.68733 -90.0018 -4.68677 -177.142 -20.5574 -90.0009 -20.5577 31.8221 GPRESSURE: 7378000 -7.40481 -40.425 -85.3308 20.8017 -149.202 22.1516 -64.4196 -34.4381 69.0963 PRESSAVG: 7378000 -30.9141 -12.2744 9.00236 -12.2744 -0.852233 -11.1998 9.00235 -11.1998 21.0258 GPRESSAVG: 7378000 -30.974 -12.4399 8.67382 -12.0379 -0.851304 -10.6987 9.09973 -10.9969 21.0254 TIMING: 7378000 CPU: 19182.4, 0.00256733/step Wall: 19182.4, 0.00256733/step, 1.86988 hours remaining, 213.425781 MB of memory in use. ENERGY: 7378000 644.6854 1813.1864 1742.7463 95.8348 -212546.6549 18271.5351 0.0000 0.0000 34508.1881 -155470.4788 299.2729 -189978.6669 -155386.0900 298.6303 -69.5168 -29.1702 560589.3865 -3.5802 -3.6000 PRESSURE: 7379000 160.55 -75.9075 -45.0595 -75.9076 179.926 -33.1219 -45.059 -33.1219 -35.478 GPRESSURE: 7379000 152.816 -53.9601 -75.1129 -111.764 258.856 -5.7893 -34.0775 -6.32636 -4.48974 PRESSAVG: 7379000 8.97651 -6.54512 31.8887 -6.54511 -13.7276 9.61039 31.8887 9.6104 19.0108 GPRESSAVG: 7379000 8.92964 -6.7219 31.6861 -6.43624 -13.8253 9.48496 32.2073 9.65166 19.04 TIMING: 7379000 CPU: 19185, 0.0025733/step Wall: 19185, 0.0025733/step, 1.8735 hours remaining, 213.425781 MB of memory in use. ENERGY: 7379000 607.0508 1779.2144 1742.1942 92.0412 -212420.2813 18443.5232 0.0000 0.0000 34621.6726 -155134.5849 300.2571 -189756.2575 -155048.5325 299.2649 101.6660 135.7275 562320.4233 4.7532 4.7148 PRESSURE: 7380000 -186.217 28.6376 -68.632 28.6382 -176.573 -38.6877 -68.632 -38.6887 -33.1013 GPRESSURE: 7380000 -189.918 36.8048 -31.8698 34.7386 -119.346 -94.5077 -83.5425 -14.8777 10.9921 PRESSAVG: 7380000 33.2627 -8.86649 23.4992 -8.86647 -3.60937 -13.3543 23.4992 -13.3543 -24.5432 GPRESSAVG: 7380000 33.2245 -8.70277 23.2913 -9.08682 -3.40784 -14.3049 23.1759 -13.2818 -25.0558 TIMING: 7380000 CPU: 19187.5, 0.00256634/step Wall: 19187.5, 0.00256634/step, 1.86772 hours remaining, 213.425781 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: 7380000 567.6397 1821.7591 1754.3689 102.6607 -211658.3831 17805.2458 0.0000 0.0000 34513.9441 -155092.7648 299.3228 -189606.7089 -154997.0393 299.6732 -131.9640 -99.4240 562184.7970 1.7034 1.5869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7380000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19191.6 LDB: ============== END OF LOAD BALANCING =============== 19191.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19191.6 LDB: ============= START OF LOAD BALANCING ============== 19191.9 LDB: Largest compute 5832 load 0.023953 is 20.1% of average load 0.119127 LDB: Average compute 0.001335 is 1.1% of average load 0.119127 LDB: TIME 19191.9 LOAD: AVG 0.119127 MAX 0.173101 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.945 MB LDB: TIME 19191.9 LOAD: AVG 0.119127 MAX 0.173101 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.02 MB LDB: TIME 19191.9 LOAD: AVG 0.119127 MAX 0.173101 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19191.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19191.9 PRESSURE: 7381000 -51.4706 106.381 23.4852 106.382 114.131 26.6388 23.4863 26.6402 90.2757 GPRESSURE: 7381000 -55.0868 99.6787 2.76252 85.5091 143.521 52.5146 84.867 -11.5516 170.358 PRESSAVG: 7381000 9.71553 7.53179 -14.9915 7.53179 22.9539 -0.587105 -14.9914 -0.587059 -31.6943 GPRESSAVG: 7381000 9.92418 7.12328 -14.7073 7.63463 22.7807 0.238568 -14.6005 -0.952871 -31.5208 TIMING: 7381000 CPU: 19190.2, 0.00261744/step Wall: 19190.2, 0.00261745/step, 1.90419 hours remaining, 212.898438 MB of memory in use. ENERGY: 7381000 601.9196 1843.4263 1738.0248 113.6532 -212797.5907 18480.5620 0.0000 0.0000 34529.7513 -155490.2535 299.4599 -190020.0048 -155391.1412 299.3945 50.9787 86.2640 561154.1187 0.3251 0.3947 PRESSURE: 7382000 -369.792 80.5671 -178.308 80.5677 -105.551 26.625 -178.307 26.6254 51.942 GPRESSURE: 7382000 -329.002 89.9099 -115.189 151.192 -124.985 43.0128 -176.106 0.194989 125.389 PRESSAVG: 7382000 -14.3739 10.2962 24.7315 10.2962 23.9039 -29.3582 24.7315 -29.3582 6.63507 GPRESSAVG: 7382000 -14.7269 10.543 25.0683 10.284 24.079 -29.6992 24.3315 -28.8798 6.73801 TIMING: 7382000 CPU: 19192.7, 0.00257313/step Wall: 19192.7, 0.00257313/step, 1.87124 hours remaining, 213.097656 MB of memory in use. ENERGY: 7382000 596.0289 1797.2122 1732.0232 101.3598 -211768.5327 18031.2740 0.0000 0.0000 34513.1387 -154997.4960 299.3158 -189510.6347 -154900.4853 299.3481 -141.1337 -109.5325 562264.0114 5.3883 5.3634 PRESSURE: 7383000 -253.5 -48.7266 19.0425 -48.7271 -54.7685 -84.6148 19.0423 -84.6158 -293.012 GPRESSURE: 7383000 -222.321 -136.003 -26.9853 14.3257 -31.568 -88.874 -1.54162 -108.669 -249.176 PRESSAVG: 7383000 -35.8634 -16.6038 -2.18937 -16.6039 20.8637 -8.41741 -2.18934 -8.41736 6.90534 GPRESSAVG: 7383000 -35.6252 -17.1464 -2.49977 -16.231 20.5739 -8.11424 -2.49888 -8.89527 6.78576 TIMING: 7383000 CPU: 19195.3, 0.00257201/step Wall: 19195.3, 0.00257201/step, 1.86971 hours remaining, 213.097656 MB of memory in use. ENERGY: 7383000 601.7157 1801.4032 1724.3981 98.0150 -212334.2524 18032.4074 0.0000 0.0000 34548.1054 -155528.2075 299.6191 -190076.3129 -155435.2830 299.7933 -200.4267 -167.6882 561383.0028 -2.6981 -2.7552 PRESSURE: 7384000 -26.7263 18.3276 -95.9441 18.3266 114.623 -25.6324 -95.945 -25.6314 -221.23 GPRESSURE: 7384000 7.80396 17.6079 -73.3324 30.761 170.377 110.786 -124.64 11.9808 -210.84 PRESSAVG: 7384000 -11.2928 -6.9545 -20.6145 -6.95451 -16.4487 -17.0995 -20.6145 -17.0995 20.562 GPRESSAVG: 7384000 -11.5563 -6.53652 -20.6354 -6.91323 -16.4561 -17.3429 -20.4279 -16.731 20.5269 TIMING: 7384000 CPU: 19197.9, 0.00256613/step Wall: 19197.9, 0.00256613/step, 1.86472 hours remaining, 213.097656 MB of memory in use. ENERGY: 7384000 626.3500 1770.9541 1734.3975 97.4708 -212941.6232 18385.7893 0.0000 0.0000 34529.0881 -155797.5733 299.4542 -190326.6614 -155700.0991 298.8698 -44.4444 -10.8861 561097.1607 -2.3932 -2.4951 LDB: ============= START OF LOAD BALANCING ============== 19201.9 LDB: ============== END OF LOAD BALANCING =============== 19201.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19201.9 LDB: ============= START OF LOAD BALANCING ============== 19202.2 LDB: Largest compute 5832 load 0.024192 is 20.3% of average load 0.119220 LDB: Average compute 0.001343 is 1.1% of average load 0.119220 LDB: TIME 19202.2 LOAD: AVG 0.11922 MAX 0.169145 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 19202.2 LOAD: AVG 0.11922 MAX 0.169145 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 19202.2 LOAD: AVG 0.11922 MAX 0.169145 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19202.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19202.2 WRITING COORDINATES TO DCD FILE MD.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: 7385000 -172.487 46.1952 -20.416 46.1952 0.330441 203.21 -20.4155 203.212 86.6572 GPRESSURE: 7385000 -148.563 43.793 -37.2875 54.4475 71.4135 136.118 -18.5748 247.865 90.4522 PRESSAVG: 7385000 8.2473 15.002 -12.3938 15.002 -15.0543 0.393979 -12.3938 0.393978 17.3165 GPRESSAVG: 7385000 8.24543 15.072 -12.1234 14.7455 -14.9115 0.395334 -12.8112 0.272548 17.0401 TIMING: 7385000 CPU: 19200.5, 0.00259666/step Wall: 19200.5, 0.00259666/step, 1.88618 hours remaining, 210.785156 MB of memory in use. ENERGY: 7385000 604.9610 1725.9535 1752.9288 103.0403 -212300.1463 18230.6087 0.0000 0.0000 34489.8467 -155392.8074 299.1138 -189882.6541 -155307.2477 298.4769 -28.4998 4.4344 561763.4562 3.5032 3.4580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7385000 PRESSURE: 7386000 102.591 3.7466 39.5128 3.74564 94.0616 -23.6667 39.5133 -23.6671 -115.253 GPRESSURE: 7386000 98.3777 19.463 -7.4326 33.7192 148.428 -68.2068 16.0547 43.2142 -70.8242 PRESSAVG: 7386000 -6.79368 -18.8302 -39.1409 -18.8301 -16.0649 10.7887 -39.1409 10.7887 9.43118 GPRESSAVG: 7386000 -6.70923 -18.6838 -39.6487 -18.806 -16.3617 10.7813 -38.88 10.9228 9.5608 TIMING: 7386000 CPU: 19203, 0.002574/step Wall: 19203, 0.002574/step, 1.86901 hours remaining, 210.785156 MB of memory in use. ENERGY: 7386000 583.0796 1827.7542 1749.4303 104.4420 -212234.6427 18306.7292 0.0000 0.0000 34352.3938 -155310.8135 297.9218 -189663.2074 -155224.3197 298.5940 27.1331 58.6605 560862.1482 -4.4758 -4.5034 PRESSURE: 7387000 0.0192521 -17.0659 5.04008 -17.0654 -239.927 -142.071 5.04065 -142.072 -331.166 GPRESSURE: 7387000 -17.5458 -2.77852 5.02888 -25.1803 -167.927 -65.9029 -60.9594 -223.205 -278.927 PRESSAVG: 7387000 -7.03285 15.9114 -13.588 15.9114 17.7565 12.8635 -13.588 12.8635 -8.89451 GPRESSAVG: 7387000 -7.16811 16.0446 -13.1642 15.5781 17.6994 12.8725 -14.0187 12.688 -8.72813 TIMING: 7387000 CPU: 19205.6, 0.0025753/step Wall: 19205.6, 0.0025753/step, 1.86924 hours remaining, 210.785156 MB of memory in use. ENERGY: 7387000 613.9132 1763.1545 1754.4015 109.6747 -212389.1223 18121.0442 0.0000 0.0000 34551.2758 -155475.6583 299.6466 -190026.9342 -155376.0129 299.1700 -190.3578 -154.7999 561752.5309 0.6097 0.6011 PRESSURE: 7388000 163.771 211.889 -30.965 211.89 -32.2188 44.0992 -30.9655 44.0987 26.5658 GPRESSURE: 7388000 163.501 135.091 -79.9619 289.175 53.4093 25.2905 60.7262 47.1961 38.9179 PRESSAVG: 7388000 8.93509 2.65386 -4.04677 2.65389 17.992 11.4206 -4.04676 11.4207 -20.9675 GPRESSAVG: 7388000 8.72012 2.37844 -4.30825 2.86675 18.3288 11.7716 -3.36579 11.2469 -21.0303 TIMING: 7388000 CPU: 19208.2, 0.00257077/step Wall: 19208.2, 0.00257077/step, 1.86524 hours remaining, 210.785156 MB of memory in use. ENERGY: 7388000 585.3331 1803.8268 1772.4596 96.6730 -212606.0630 18316.2305 0.0000 0.0000 34523.1532 -155508.3868 299.4027 -190031.5399 -155418.1654 298.9112 52.7060 85.2761 561386.2989 1.9866 2.0062 LDB: ============= START OF LOAD BALANCING ============== 19212.2 LDB: ============== END OF LOAD BALANCING =============== 19212.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19212.2 LDB: ============= START OF LOAD BALANCING ============== 19212.5 LDB: Largest compute 5832 load 0.023839 is 20.0% of average load 0.119183 LDB: Average compute 0.001343 is 1.1% of average load 0.119183 LDB: TIME 19212.5 LOAD: AVG 0.119183 MAX 0.172735 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 19212.5 LOAD: AVG 0.119183 MAX 0.172735 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.27 MB LDB: TIME 19212.5 LOAD: AVG 0.119183 MAX 0.172735 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19212.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19212.5 PRESSURE: 7389000 -5.16447 -185.689 -229.21 -185.69 143.669 -10.8214 -229.211 -10.8213 -211.486 GPRESSURE: 7389000 108.382 -153.97 -318.057 -123.549 108.867 -93.9862 -128.003 107.234 -186.4 PRESSAVG: 7389000 8.68893 -2.49602 -31.1074 -2.49601 -18.5816 9.38965 -31.1073 9.38964 2.7149 GPRESSAVG: 7389000 8.79654 -2.47863 -30.5547 -2.31618 -18.5847 9.29404 -31.3683 9.96594 2.58059 TIMING: 7389000 CPU: 19210.8, 0.00257655/step Wall: 19210.8, 0.00257655/step, 1.86871 hours remaining, 210.785156 MB of memory in use. ENERGY: 7389000 604.2501 1793.3847 1747.8051 102.0636 -212506.7775 18340.4600 0.0000 0.0000 34473.1104 -155445.7034 298.9687 -189918.8138 -155346.6294 299.0020 -24.3270 10.2830 562228.1416 -2.3926 -2.4025 PRESSURE: 7390000 38.8844 -35.4459 70.1113 -35.4467 361.861 91.7892 70.1107 91.789 155.709 GPRESSURE: 7390000 99.0825 -39.0451 128.131 -112.613 387.221 19.5382 55.6257 48.6413 173.875 PRESSAVG: 7390000 -15.4598 -17.9918 32.3803 -17.9918 24.9698 -29.0454 32.3802 -29.0454 1.70416 GPRESSAVG: 7390000 -15.408 -18.2637 32.0177 -18.3222 24.8891 -29.6513 32.26 -29.278 1.41292 TIMING: 7390000 CPU: 19213.3, 0.00256009/step Wall: 19213.3, 0.00256009/step, 1.85606 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: 7390000 605.0210 1777.2195 1715.3279 109.9278 -213175.4099 18652.6019 0.0000 0.0000 34304.4937 -156010.8182 297.5064 -190315.3119 -155916.4293 298.0209 185.4848 220.0595 559897.3040 3.7380 3.6313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7390000 WRITING COORDINATES TO DCD FILE MD.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: 7391000 -28.8961 -33.2407 -100.655 -33.2403 50.5294 85.7031 -100.655 85.7027 -149.41 GPRESSURE: 7391000 46.8517 -51.7293 -156.791 32.0012 25.4769 27.4533 -58.8348 144.207 -103.391 PRESSAVG: 7391000 2.7798 17.435 -12.119 17.435 -6.63846 -18.553 -12.119 -18.553 -4.9481 GPRESSAVG: 7391000 3.05856 17.8333 -11.6973 17.5857 -6.76736 -18.4404 -12.3489 -18.851 -4.97967 TIMING: 7391000 CPU: 19216, 0.00263772/step Wall: 19216, 0.00263772/step, 1.91162 hours remaining, 210.910156 MB of memory in use. ENERGY: 7391000 599.8983 1785.6725 1737.5209 112.3051 -212969.1124 18419.5005 0.0000 0.0000 34281.7706 -156032.4443 297.3093 -190314.2149 -155934.3766 297.8988 -42.5924 -10.3540 561478.6388 -2.9356 -2.8962 PRESSURE: 7392000 29.3795 -7.641 -97.2166 -7.64103 315.697 -76.1022 -97.217 -76.102 -303.315 GPRESSURE: 7392000 64.2227 -21.2796 -62.9517 29.0458 347.038 -104.936 -153.215 -42.4636 -266.622 PRESSAVG: 7392000 -3.10131 2.95124 -4.79784 2.95122 -23.4153 3.20985 -4.79785 3.20981 18.7176 GPRESSAVG: 7392000 -3.03617 2.87923 -5.1452 3.00683 -23.502 3.38878 -4.30069 3.39968 18.6884 TIMING: 7392000 CPU: 19218.5, 0.00256909/step Wall: 19218.5, 0.00256909/step, 1.86117 hours remaining, 210.910156 MB of memory in use. ENERGY: 7392000 633.2079 1772.7225 1728.1927 97.9687 -212659.9104 18343.6005 0.0000 0.0000 34477.6134 -155606.6048 299.0077 -190084.2182 -155511.5668 298.0219 13.9202 48.2128 560636.8906 -2.5997 -2.6166 LDB: ============= START OF LOAD BALANCING ============== 19222.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19222.6 LDB: =============== DONE WITH MIGRATION ================ 19222.6 LDB: ============= START OF LOAD BALANCING ============== 19222.8 LDB: Largest compute 5842 load 0.022107 is 18.6% of average load 0.119143 LDB: Average compute 0.001338 is 1.1% of average load 0.119143 LDB: TIME 19222.8 LOAD: AVG 0.119143 MAX 0.168419 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 19222.8 LOAD: AVG 0.119143 MAX 0.168419 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: TIME 19222.8 LOAD: AVG 0.119143 MAX 0.168419 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19222.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19222.8 PRESSURE: 7393000 244.399 -8.9951 92.8033 -8.99472 -184.836 -20.4769 92.8036 -20.4764 -134.083 GPRESSURE: 7393000 240.788 -57.2198 110.338 43.285 -78.5177 -84.5701 75.8973 5.76045 -133.577 PRESSAVG: 7393000 34.6717 -21.3405 3.60101 -21.3405 -5.35267 -21.0435 3.60104 -21.0435 -23.4151 GPRESSAVG: 7393000 34.7643 -21.2021 3.09625 -21.3234 -5.44809 -20.9703 3.71675 -21.0928 -23.287 TIMING: 7393000 CPU: 19221.1, 0.00257787/step Wall: 19221.1, 0.00257787/step, 1.86681 hours remaining, 212.578125 MB of memory in use. ENERGY: 7393000 596.3496 1827.0704 1709.3932 93.2420 -212291.2120 18121.6266 0.0000 0.0000 34391.7546 -155551.7755 298.2631 -189943.5301 -155458.1201 298.8653 -24.8399 9.5644 562506.2127 1.9680 2.0097 PRESSURE: 7394000 -56.5161 75.1382 -45.3499 75.1375 37.5415 22.0947 -45.3496 22.095 -183.243 GPRESSURE: 7394000 5.86242 135.425 11.0429 68.5965 53.3166 134.595 -25.3161 11.5038 -153.297 PRESSAVG: 7394000 -0.985239 33.0856 18.9683 33.0855 -0.833103 -17.589 18.9683 -17.589 0.993426 GPRESSAVG: 7394000 -1.15355 33.1606 19.7211 32.6738 -0.584798 -17.0979 18.7274 -17.3871 0.80531 TIMING: 7394000 CPU: 19223.7, 0.00256729/step Wall: 19223.7, 0.00256729/step, 1.85843 hours remaining, 212.781250 MB of memory in use. ENERGY: 7394000 613.1740 1815.1036 1749.6233 112.0182 -212762.8118 18330.0637 0.0000 0.0000 34654.1550 -155488.6739 300.5388 -190142.8289 -155402.4336 299.0736 -67.4058 -31.3728 561747.5144 -0.2750 -0.3110 PRESSURE: 7395000 -20.2008 -14.0758 -58.9345 -14.0751 36.2519 84.8366 -58.9342 84.8374 -125.625 GPRESSURE: 7395000 -34.3235 -7.34403 66.955 -50.9211 84.3434 69.3277 -52.6368 143.436 -56.9413 PRESSAVG: 7395000 2.62119 -4.76716 -5.72572 -4.76714 -2.49895 -5.20853 -5.72573 -5.20851 12.1447 GPRESSAVG: 7395000 2.36215 -5.04434 -5.66067 -4.43802 -2.6015 -5.62071 -6.23725 -5.36949 12.3644 TIMING: 7395000 CPU: 19226.2, 0.0025644/step Wall: 19226.2, 0.0025644/step, 1.85563 hours remaining, 212.781250 MB of memory in use. ENERGY: 7395000 596.5412 1801.9870 1743.5443 103.9111 -212538.4478 18214.3380 0.0000 0.0000 34391.9447 -155686.1815 298.2648 -190078.1262 -155593.0400 298.4785 -36.5245 -2.3072 562851.8173 4.0890 4.0417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7395000 WRITING COORDINATES TO DCD FILE MD.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 79.079 95.8872 57.4892 95.8864 269.78 33.7309 57.4903 33.7304 175.601 GPRESSURE: 7396000 153.431 18.9663 60.8378 166.894 311.173 30.121 138.815 -6.99609 139.474 PRESSAVG: 7396000 1.74197 2.65166 -1.81928 2.65169 -33.3928 21.5895 -1.8193 21.5895 23.0068 GPRESSAVG: 7396000 1.85447 2.62301 -1.64643 2.64525 -33.3964 21.7219 -1.58762 21.7205 23.0953 TIMING: 7396000 CPU: 19228.8, 0.00260369/step Wall: 19228.8, 0.00260369/step, 1.88334 hours remaining, 212.906250 MB of memory in use. ENERGY: 7396000 592.7640 1746.8613 1738.1112 105.4821 -212407.3244 18272.5499 0.0000 0.0000 34729.5204 -155222.0354 301.1924 -189951.5557 -155129.1905 298.8549 174.8198 201.3596 558763.8604 -2.8814 -2.8156 LDB: ============= START OF LOAD BALANCING ============== 19232.9 LDB: ============== END OF LOAD BALANCING =============== 19232.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19232.9 LDB: ============= START OF LOAD BALANCING ============== 19233.1 LDB: Largest compute 5832 load 0.022138 is 18.6% of average load 0.119107 LDB: Average compute 0.001338 is 1.1% of average load 0.119107 LDB: TIME 19233.1 LOAD: AVG 0.119107 MAX 0.16949 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 19233.1 LOAD: AVG 0.119107 MAX 0.16949 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 19233.1 LOAD: AVG 0.119107 MAX 0.16949 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19233.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19233.2 PRESSURE: 7397000 218.035 -119.84 130.089 -119.839 0.73335 71.4727 130.09 71.473 -26.5128 GPRESSURE: 7397000 217.052 -116.081 151.593 -226.01 86.8739 31.5576 84.1485 37.7122 -4.35507 PRESSAVG: 7397000 -13.1137 -15.7534 -8.036 -15.7534 -7.39481 24.945 -8.03602 24.945 23.7845 GPRESSAVG: 7397000 -13.2556 -15.5891 -8.145 -15.6889 -7.27425 25.1637 -8.18959 24.7749 23.5931 TIMING: 7397000 CPU: 19231.4, 0.00257883/step Wall: 19231.4, 0.00257883/step, 1.86464 hours remaining, 210.847656 MB of memory in use. ENERGY: 7397000 630.0738 1805.6713 1749.9162 97.1261 -212235.8419 18270.5001 0.0000 0.0000 34743.1473 -154939.4071 301.3106 -189682.5544 -154841.5178 299.9398 64.0853 99.8568 561175.3727 1.0920 1.0211 PRESSURE: 7398000 -143.09 105.779 77.1232 105.778 52.3981 -188.024 77.1239 -188.025 -203.573 GPRESSURE: 7398000 -84.7576 137.564 74.3359 118.68 36.2606 -121.48 -14.4244 -213.125 -148.38 PRESSAVG: 7398000 -5.36281 16.922 29.332 16.922 7.46472 6.41215 29.332 6.4121 -18.8523 GPRESSAVG: 7398000 -5.17455 17.2905 29.5139 17.1564 7.09368 6.33093 29.4421 6.22543 -18.73 TIMING: 7398000 CPU: 19234, 0.00257777/step Wall: 19234, 0.00257777/step, 1.86316 hours remaining, 210.847656 MB of memory in use. ENERGY: 7398000 573.2258 1770.9470 1753.7056 99.4002 -212251.7427 18155.1115 0.0000 0.0000 34451.6207 -155447.7320 298.7823 -189899.3527 -155354.6410 299.4334 -98.0883 -65.6257 563051.6416 -5.5835 -5.6036 PRESSURE: 7399000 -79.3167 -103.046 -97.6839 -103.045 -44.7131 -38.4222 -97.6839 -38.4226 -19.9147 GPRESSURE: 7399000 -46.9676 -50.061 -12.4709 -96.4801 28.7466 -105.628 -100.225 -49.4978 -16.4805 PRESSAVG: 7399000 7.24963 3.39617 21.5 3.39614 16.0322 15.9767 21.5 15.9767 -18.1338 GPRESSAVG: 7399000 7.11423 3.12081 21.7133 3.37307 16.3138 15.8481 21.7442 16.2798 -18.3385 TIMING: 7399000 CPU: 19236.6, 0.00257146/step Wall: 19236.6, 0.00257146/step, 1.85788 hours remaining, 210.847656 MB of memory in use. ENERGY: 7399000 595.3754 1814.3635 1721.3899 98.8294 -212309.4358 18151.5985 0.0000 0.0000 34409.2607 -155518.6184 298.4150 -189927.8791 -155430.2260 298.9940 -47.9815 -11.5672 561012.8171 1.7160 1.6965 PRESSURE: 7400000 -55.0416 -45.8644 -159.663 -45.8652 -206.813 125.926 -159.662 125.927 63.9816 GPRESSURE: 7400000 -4.94934 -52.3945 -141.796 -65.4281 -178.458 166.319 -102.11 130.807 85.9884 PRESSAVG: 7400000 11.2942 11.0659 8.97205 11.0659 -6.55884 -17.9485 8.97205 -17.9485 -9.25448 GPRESSAVG: 7400000 11.2997 11.272 9.18249 10.5453 -6.37163 -17.8904 8.70626 -18.1625 -9.31771 TIMING: 7400000 CPU: 19239.2, 0.00257724/step Wall: 19239.2, 0.00257724/step, 1.86134 hours remaining, 210.847656 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: 7400000 646.0828 1838.0174 1725.6463 105.5410 -212121.6619 18075.2204 0.0000 0.0000 34584.5103 -155146.6436 299.9348 -189731.1539 -155056.0341 299.1002 -65.9576 -32.4731 561694.5801 -1.5064 -1.4632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7400000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19244.3 LDB: ============== END OF LOAD BALANCING =============== 19244.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19244.3 LDB: ============= START OF LOAD BALANCING ============== 19244.5 LDB: Largest compute 5842 load 0.024100 is 20.2% of average load 0.119188 LDB: Average compute 0.001346 is 1.1% of average load 0.119188 LDB: TIME 19244.5 LOAD: AVG 0.119188 MAX 0.16764 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 19244.5 LOAD: AVG 0.119188 MAX 0.16764 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 19244.5 LOAD: AVG 0.119188 MAX 0.16764 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19244.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19244.5 PRESSURE: 7401000 -224.678 7.98612 -41.0943 7.98619 -108.049 36.8149 -41.095 36.8152 288.169 GPRESSURE: 7401000 -174.806 -25.3308 -79.5577 -16.786 -64.2399 61.4052 -3.22225 7.44298 292.565 PRESSAVG: 7401000 50.8206 -15.4664 6.15413 -15.4664 -41.1908 -6.68018 6.15413 -6.68016 -2.02402 GPRESSAVG: 7401000 50.7124 -15.6395 5.41724 -15.2254 -41.3254 -6.9632 6.19985 -6.41704 -1.75354 TIMING: 7401000 CPU: 19242.8, 0.00366164/step Wall: 19242.8, 0.00366164/step, 2.6435 hours remaining, 210.070312 MB of memory in use. ENERGY: 7401000 616.7840 1777.4439 1740.7959 95.4626 -212647.5617 18291.0346 0.0000 0.0000 34682.4270 -155443.6137 300.7840 -190126.0408 -155345.8292 299.4267 -14.8526 17.8394 561742.0169 2.5353 2.5445 PRESSURE: 7402000 -7.86579 273.774 -106.104 273.775 -447.007 -53.8041 -106.104 -53.8048 -128.94 GPRESSURE: 7402000 26.9476 263.068 -51.0013 170.468 -379.927 -77.08 -146.991 -3.45899 -137.631 PRESSAVG: 7402000 -0.0944256 2.89717 18.1927 2.8972 -5.80822 -2.84851 18.1927 -2.84852 25.413 GPRESSAVG: 7402000 0.0757573 2.71495 18.7271 2.8784 -5.82724 -3.01903 17.9375 -3.10063 25.4886 TIMING: 7402000 CPU: 19245.4, 0.00258394/step Wall: 19245.4, 0.00258394/step, 1.86474 hours remaining, 210.070312 MB of memory in use. ENERGY: 7402000 639.5582 1800.6150 1719.5340 107.2906 -212370.8915 18008.5482 0.0000 0.0000 34336.9512 -155758.3944 297.7878 -190095.3456 -155672.0702 298.8602 -194.6044 -163.5370 561485.9347 6.5035 6.5791 PRESSURE: 7403000 -90.6873 -1.21029 25.9816 -1.2093 -229.296 38.6035 25.9826 38.6046 125.296 GPRESSURE: 7403000 -74.0293 -84.236 37.0658 14.1923 -143.765 2.06539 30.1076 60.4542 122.355 PRESSAVG: 7403000 22.5452 43.2323 -29.4055 43.2323 -27.7929 -11.8362 -29.4055 -11.8363 23.0031 GPRESSAVG: 7403000 22.2045 43.2097 -29.1935 43.5461 -27.4943 -11.2671 -29.0196 -12.0945 23.1803 TIMING: 7403000 CPU: 19248, 0.0025826/step Wall: 19248, 0.00258261/step, 1.86306 hours remaining, 210.070312 MB of memory in use. ENERGY: 7403000 615.2754 1817.8720 1720.0441 112.0366 -212870.6258 18308.0802 0.0000 0.0000 34199.9635 -156097.3540 296.5998 -190297.3175 -156007.9559 297.6865 -64.8959 -31.8131 561056.0178 5.9185 5.9635 PRESSURE: 7404000 258.454 3.80446 51.8255 3.80305 -13.6333 -14.5589 51.825 -14.5561 20.6318 GPRESSURE: 7404000 318.612 71.4478 85.1235 -64.029 21.7281 111.867 9.7633 -63.2132 15.9619 PRESSAVG: 7404000 14.8103 3.55559 25.3208 3.55562 -14.7219 5.57988 25.3208 5.57991 8.64256 GPRESSAVG: 7404000 14.8971 3.94006 25.5148 3.38276 -14.8178 5.13155 25.1002 6.05319 8.60664 TIMING: 7404000 CPU: 19250.6, 0.00257067/step Wall: 19250.6, 0.00257067/step, 1.85374 hours remaining, 210.070312 MB of memory in use. ENERGY: 7404000 595.7892 1735.1090 1740.1162 97.4098 -212901.6488 18501.2992 0.0000 0.0000 34173.2133 -156058.7120 296.3678 -190231.9252 -155964.6457 297.2288 88.4842 118.7674 561286.1004 2.9103 2.8953 LDB: ============= START OF LOAD BALANCING ============== 19254.6 LDB: ============== END OF LOAD BALANCING =============== 19254.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19254.6 LDB: ============= START OF LOAD BALANCING ============== 19254.8 LDB: Largest compute 5842 load 0.024906 is 20.9% of average load 0.119104 LDB: Average compute 0.001342 is 1.1% of average load 0.119104 LDB: TIME 19254.9 LOAD: AVG 0.119104 MAX 0.166275 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 19254.9 LOAD: AVG 0.119104 MAX 0.166275 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 19254.9 LOAD: AVG 0.119104 MAX 0.166275 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19254.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19254.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7405000 WRITING COORDINATES TO RESTART FILE AT STEP 7405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7405000 66.6529 90.6699 46.1068 90.6705 -58.2534 28.8783 46.1058 28.8799 -46.8351 GPRESSURE: 7405000 117.271 77.1413 61.7797 176.235 -23.5068 -56.46 10.1931 6.33156 -24.3183 PRESSAVG: 7405000 62.4942 23.6332 14.8528 23.6332 -14.4353 -11.0051 14.8528 -11.005 -32.4541 GPRESSAVG: 7405000 62.1661 23.5219 14.7954 23.3764 -14.2792 -11.3669 14.8515 -11.2911 -32.3997 TIMING: 7405000 CPU: 19253.2, 0.00267381/step Wall: 19253.2, 0.00267381/step, 1.92737 hours remaining, 210.253906 MB of memory in use. ENERGY: 7405000 589.9612 1763.8530 1753.1556 106.3411 -212460.2437 18223.0189 0.0000 0.0000 34241.3955 -155782.5183 296.9591 -190023.9138 -155690.7369 297.9724 -12.8118 23.1487 560972.6178 5.2016 5.1624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7405000 PRESSURE: 7406000 115.514 -16.2383 30.7671 -16.2397 -42.2659 31.6413 30.7656 31.6418 30.123 GPRESSURE: 7406000 241.013 -49.2465 2.06064 34.2034 -18.2766 49.5054 48.523 -17.0592 -25.3164 PRESSAVG: 7406000 -1.96436 22.2309 6.2702 22.2309 7.88072 -13.2851 6.27021 -13.2851 1.70124 GPRESSAVG: 7406000 -1.74983 22.4225 6.3665 22.7906 7.83604 -13.1388 6.00578 -13.4759 1.62044 TIMING: 7406000 CPU: 19255.8, 0.00257741/step Wall: 19255.8, 0.00257741/step, 1.85717 hours remaining, 210.253906 MB of memory in use. ENERGY: 7406000 603.8149 1781.5928 1728.1975 106.1451 -212558.5339 18393.7462 0.0000 0.0000 34461.4726 -155483.5649 298.8678 -189945.0375 -155391.1180 298.6719 34.4569 65.8066 562598.1728 2.5392 2.5689 PRESSURE: 7407000 -28.2875 75.1598 61.3101 75.1594 -91.3351 114.162 61.3104 114.161 -48.0167 GPRESSURE: 7407000 67.1895 159.516 121.584 -50.4882 -68.4837 98.9043 78.5442 141.223 -54.1018 PRESSAVG: 7407000 8.60093 3.16688 -4.74094 3.1669 0.512909 -4.5087 -4.74094 -4.5087 -11.6294 GPRESSAVG: 7407000 8.48503 3.35045 -5.25498 2.82631 0.609562 -4.50686 -3.99322 -4.22775 -11.7802 TIMING: 7407000 CPU: 19258.4, 0.00256665/step Wall: 19258.4, 0.00256665/step, 1.8487 hours remaining, 210.253906 MB of memory in use. ENERGY: 7407000 661.1375 1819.4009 1745.0905 114.0594 -212305.5532 18388.2947 0.0000 0.0000 34309.7466 -155267.8236 297.5519 -189577.5702 -155171.1756 299.1376 -55.8798 -18.4653 563017.3802 -0.8385 -0.8952 PRESSURE: 7408000 112.742 -122.554 -103.036 -122.553 -245.196 -84.9771 -103.036 -84.9787 35.282 GPRESSURE: 7408000 112.313 -110.079 -39.6173 -77.9044 -269.575 12.3012 -212.284 -135.903 160.655 PRESSAVG: 7408000 -38.5476 -3.6325 -4.11929 -3.6325 31.5093 9.25334 -4.11934 9.25335 -9.58653 GPRESSAVG: 7408000 -38.4343 -3.82843 -3.90304 -3.56363 31.0316 9.72528 -4.63718 9.29548 -9.32845 TIMING: 7408000 CPU: 19260.9, 0.00257049/step Wall: 19260.9, 0.00257049/step, 1.85075 hours remaining, 210.253906 MB of memory in use. ENERGY: 7408000 588.9302 1764.6690 1737.6532 116.7328 -211872.5901 18031.2522 0.0000 0.0000 34610.1565 -155023.1962 300.1572 -189633.3527 -154928.4021 299.6663 -32.3907 1.1310 561939.1230 -5.5416 -5.5770 LDB: ============= START OF LOAD BALANCING ============== 19265 LDB: ============== END OF LOAD BALANCING =============== 19265 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19265 LDB: ============= START OF LOAD BALANCING ============== 19265.2 LDB: Largest compute 5842 load 0.024731 is 20.8% of average load 0.119094 LDB: Average compute 0.001342 is 1.1% of average load 0.119094 LDB: TIME 19265.2 LOAD: AVG 0.119094 MAX 0.169227 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.926 MB LDB: TIME 19265.2 LOAD: AVG 0.119094 MAX 0.169227 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.926 MB LDB: TIME 19265.2 LOAD: AVG 0.119094 MAX 0.169227 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.926 MB LDB: ============== END OF LOAD BALANCING =============== 19265.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19265.2 PRESSURE: 7409000 -366.704 170.009 87.448 170.009 53.5948 84.5611 87.4482 84.5594 -157.798 GPRESSURE: 7409000 -340.112 221.77 51.5702 135.409 99.4001 101.768 129.454 165.712 -118.852 PRESSAVG: 7409000 -16.6578 -7.97433 13.2504 -7.9743 21.5239 -11.6127 13.2505 -11.6127 19.7458 GPRESSAVG: 7409000 -17.11 -7.48324 13.0725 -7.94693 22.0452 -11.9566 13.2589 -11.7748 19.7712 TIMING: 7409000 CPU: 19263.5, 0.00257177/step Wall: 19263.5, 0.00257177/step, 1.85096 hours remaining, 212.066406 MB of memory in use. ENERGY: 7409000 544.8455 1786.2124 1772.2415 110.7880 -211977.3295 17907.3430 0.0000 0.0000 34512.6050 -155343.2942 299.3112 -189855.8992 -155251.3573 299.8232 -156.9691 -119.8547 561769.8158 8.2040 8.2355 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7410000 WRITING COORDINATES TO RESTART FILE AT STEP 7410000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7410000 -455.416 138.475 98.736 138.474 -393.62 25.6402 98.7346 25.641 -264.522 GPRESSURE: 7410000 -359.931 215.139 -29.2023 124.529 -351.032 24.8094 101.955 94.472 -305.249 PRESSAVG: 7410000 -19.9169 -10.5 2.55625 -10.5001 -5.03705 26.8415 2.55624 26.8415 12.0935 GPRESSAVG: 7410000 -19.8476 -10.8964 2.72421 -10.2804 -5.08161 26.887 2.35515 27.0882 11.8756 TIMING: 7410000 CPU: 19266.2, 0.00272073/step Wall: 19266.2, 0.00272073/step, 1.95741 hours remaining, 212.066406 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: 7410000 602.0845 1786.6905 1738.7373 92.7907 -212014.8339 17763.3339 0.0000 0.0000 34513.7877 -155517.4093 299.3215 -190031.1970 -155428.7467 299.3444 -371.1863 -338.7373 562001.8133 -4.2868 -4.3512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7410000 WRITING VELOCITIES TO RESTART FILE AT STEP 7410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7411000 -258.369 -43.2016 -8.15518 -43.2021 -101.428 -159.449 -8.15483 -159.447 122.555 GPRESSURE: 7411000 -182.438 -51.5554 -20.1229 -8.71743 -110.553 -165.246 -48.8437 -184.642 145.893 PRESSAVG: 7411000 2.11183 31.8726 4.04594 31.8726 0.545105 -20.5898 4.04592 -20.5898 -6.6495 GPRESSAVG: 7411000 2.32884 31.6562 3.85587 31.5836 -0.0367567 -20.384 4.43627 -20.4526 -6.51371 TIMING: 7411000 CPU: 19268.8, 0.00257437/step Wall: 19268.8, 0.00257437/step, 1.8514 hours remaining, 212.066406 MB of memory in use. ENERGY: 7411000 585.3900 1718.4767 1751.6547 96.1862 -212304.0487 18133.1468 0.0000 0.0000 34581.7551 -155437.4392 299.9109 -190019.1943 -155346.5149 299.0436 -79.0806 -49.0329 562131.7039 -1.3309 -1.4072 PRESSURE: 7412000 163.492 -36.2125 -7.65818 -36.212 -28.8562 -12.2819 -7.65702 -12.2811 -234.91 GPRESSURE: 7412000 175.821 -25.6444 12.8478 -55.7 2.5421 -45.0331 -57.4654 -27.8367 -170.102 PRESSAVG: 7412000 25.0836 -12.2329 -30.9482 -12.2329 15.3432 0.611228 -30.9483 0.611262 -32.5165 GPRESSAVG: 7412000 24.82 -12.158 -30.9745 -12.4212 15.6553 0.15158 -31.3748 0.702982 -32.3353 TIMING: 7412000 CPU: 19271.4, 0.00256908/step Wall: 19271.4, 0.00256908/step, 1.84689 hours remaining, 212.066406 MB of memory in use. ENERGY: 7412000 620.8332 1756.6686 1727.8573 96.2068 -212583.2778 18386.1051 0.0000 0.0000 34642.6184 -155352.9884 300.4388 -189995.6068 -155257.5961 299.4810 -33.4247 2.7536 563283.3968 2.6368 2.7133 LDB: ============= START OF LOAD BALANCING ============== 19275.4 LDB: ============== END OF LOAD BALANCING =============== 19275.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19275.4 LDB: ============= START OF LOAD BALANCING ============== 19275.7 LDB: Largest compute 5842 load 0.023796 is 20.0% of average load 0.119142 LDB: Average compute 0.001341 is 1.1% of average load 0.119142 LDB: TIME 19275.7 LOAD: AVG 0.119142 MAX 0.169344 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.898 MB LDB: TIME 19275.7 LOAD: AVG 0.119142 MAX 0.169344 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.898 MB LDB: TIME 19275.7 LOAD: AVG 0.119142 MAX 0.169344 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.898 MB LDB: ============== END OF LOAD BALANCING =============== 19275.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19275.7 PRESSURE: 7413000 -53.5074 -82.9464 41.1903 -82.9462 -83.8008 -30.7058 41.1897 -30.7063 -45.8771 GPRESSURE: 7413000 -46.3013 -120.214 3.22913 -65.3795 -38.8462 -27.3274 61.3753 -15.2294 2.54915 PRESSAVG: 7413000 52.6349 39.7469 -5.00689 39.7469 -24.5836 46.4482 -5.00686 46.4482 -18.3593 GPRESSAVG: 7413000 52.6607 39.9722 -4.4192 39.6592 -24.6583 46.7131 -5.45226 46.1404 -18.4749 TIMING: 7413000 CPU: 19274, 0.00258677/step Wall: 19274, 0.00258677/step, 1.85888 hours remaining, 211.554688 MB of memory in use. ENERGY: 7413000 596.2221 1827.3735 1715.2054 95.1998 -212503.0836 18384.9965 0.0000 0.0000 34266.0131 -155618.0733 297.1726 -189884.0864 -155525.5855 298.9809 -61.0618 -27.5328 563661.9452 3.2307 3.1758 PRESSURE: 7414000 148.19 103.474 -0.443797 103.474 -208.539 45.0738 -0.443394 45.0759 26.4782 GPRESSURE: 7414000 139.668 175.365 39.1578 59.7379 -167.64 -48.9033 -55.244 74.4641 89.7966 PRESSAVG: 7414000 -3.30512 9.62956 6.73084 9.62954 -18.6953 -2.81503 6.73085 -2.81501 25.1159 GPRESSAVG: 7414000 -3.20017 9.33156 6.14924 9.74412 -18.9288 -3.30187 6.89299 -2.29322 25.3144 TIMING: 7414000 CPU: 19276.5, 0.00257222/step Wall: 19276.5, 0.00257222/step, 1.84771 hours remaining, 211.554688 MB of memory in use. ENERGY: 7414000 573.7239 1777.7164 1739.3201 99.8776 -212213.9314 18080.1728 0.0000 0.0000 34587.6729 -155355.4477 299.9622 -189943.1206 -155263.5553 298.9603 -11.2904 20.6081 560801.4354 1.0385 1.0618 PRESSURE: 7415000 -209.67 -246.304 104.39 -246.304 -168.725 -111.516 104.389 -111.516 -123.101 GPRESSURE: 7415000 -138.564 -160.641 -11.7687 -282.299 -149.37 -119.082 186.521 -104.47 -113.89 PRESSAVG: 7415000 -14.3159 -9.0656 14.1087 -9.06558 -13.7663 -2.60656 14.1087 -2.60652 23.1172 GPRESSAVG: 7415000 -14.3498 -9.18084 13.6251 -8.80125 -13.6848 -2.4447 14.5375 -2.97545 23.1547 TIMING: 7415000 CPU: 19279.1, 0.00256431/step Wall: 19279.1, 0.00256431/step, 1.84132 hours remaining, 211.554688 MB of memory in use. ENERGY: 7415000 625.7662 1807.0032 1726.6714 99.3227 -212147.0550 18026.3028 0.0000 0.0000 34543.1977 -155318.7910 299.5765 -189861.9886 -155231.1660 299.5159 -167.1651 -133.9413 561846.7654 -1.6550 -1.6266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7415000 WRITING COORDINATES TO DCD FILE MD.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 145.381 69.6407 17.4726 69.6417 125.509 125.196 17.4722 125.196 118.179 GPRESSURE: 7416000 220.814 68.7211 3.49162 2.1126 137.646 113.747 -0.388607 89.8128 122.741 PRESSAVG: 7416000 54.2383 -29.6551 -3.2254 -29.6551 -28.3916 -12.6908 -3.22541 -12.6908 -17.2339 GPRESSAVG: 7416000 54.5323 -29.5856 -2.65528 -29.7102 -28.5193 -11.7244 -3.33643 -13.0022 -17.3875 TIMING: 7416000 CPU: 19281.7, 0.00264952/step Wall: 19281.7, 0.00264952/step, 1.90177 hours remaining, 211.554688 MB of memory in use. ENERGY: 7416000 636.9987 1823.5071 1731.7186 99.0104 -212271.1342 18443.3401 0.0000 0.0000 34456.5104 -155080.0489 298.8247 -189536.5593 -155000.2447 299.3806 129.6897 160.4001 561775.1150 2.8709 2.8752 LDB: ============= START OF LOAD BALANCING ============== 19285.8 LDB: ============== END OF LOAD BALANCING =============== 19285.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19285.8 LDB: ============= START OF LOAD BALANCING ============== 19286 LDB: Largest compute 5832 load 0.023837 is 20.0% of average load 0.119105 LDB: Average compute 0.001337 is 1.1% of average load 0.119105 LDB: TIME 19286 LOAD: AVG 0.119105 MAX 0.170643 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 19286 LOAD: AVG 0.119105 MAX 0.170643 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 19286 LOAD: AVG 0.119105 MAX 0.170643 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: ============== END OF LOAD BALANCING =============== 19286 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19286.1 PRESSURE: 7417000 -230.352 -118.232 -92.8031 -118.231 -27.5154 -17.1725 -92.8035 -17.1735 -102.497 GPRESSURE: 7417000 -186.657 -112.622 -39.2431 -211.244 -39.7509 32.1149 -164.759 -7.17195 -33.1206 PRESSAVG: 7417000 22.4185 -11.8016 -20.0609 -11.8017 -10.9873 -15.1143 -20.0609 -15.1143 -16.706 GPRESSAVG: 7417000 22.415 -11.7634 -20.3657 -11.8433 -11.1027 -16.0908 -20.2157 -14.8065 -16.6687 TIMING: 7417000 CPU: 19284.3, 0.0025714/step Wall: 19284.3, 0.0025714/step, 1.84498 hours remaining, 211.417969 MB of memory in use. ENERGY: 7417000 608.2849 1741.0814 1754.7337 103.6964 -212267.2509 18000.2167 0.0000 0.0000 34826.7095 -155232.5282 302.0353 -190059.2377 -155147.3393 299.8454 -120.1213 -86.5096 561272.0707 -1.7583 -1.7855 PRESSURE: 7418000 -132.088 130.221 -74.5345 130.221 -241.348 -171.415 -74.5338 -171.415 104.047 GPRESSURE: 7418000 -134.302 202.731 -74.2821 138.874 -124.652 -142.116 -79.6513 -139.335 89.3018 PRESSAVG: 7418000 -34.2376 9.24146 3.46662 9.24147 3.40378 3.56313 3.46662 3.56314 27.5462 GPRESSAVG: 7418000 -34.4127 9.70378 3.1617 8.43276 3.67647 3.93564 3.44105 3.51983 27.2878 TIMING: 7418000 CPU: 19286.9, 0.00256924/step Wall: 19286.9, 0.00256924/step, 1.84272 hours remaining, 211.417969 MB of memory in use. ENERGY: 7418000 615.6428 1833.8132 1750.0398 104.2306 -212189.5447 18329.0813 0.0000 0.0000 34354.9693 -155201.7676 297.9441 -189556.7369 -155110.9678 299.9411 -89.7964 -56.5508 562319.9540 -1.0959 -1.1494 PRESSURE: 7419000 164.482 -52.6562 166.281 -52.6558 -356.442 0.108461 166.28 0.10971 38.6459 GPRESSURE: 7419000 185.706 -132.308 106.601 -54.2818 -268.527 -83.313 182.608 2.4387 38.7544 PRESSAVG: 7419000 15.2666 -18.1763 8.13701 -18.1763 -23.3861 -20.3314 8.13699 -20.3314 11.1111 GPRESSAVG: 7419000 15.2751 -18.6738 7.85737 -17.2828 -23.6021 -20.1222 8.48683 -20.264 11.4298 TIMING: 7419000 CPU: 19289.5, 0.00257978/step Wall: 19289.5, 0.00257978/step, 1.84956 hours remaining, 211.417969 MB of memory in use. ENERGY: 7419000 611.6216 1783.6455 1720.7991 101.1608 -212393.1324 18295.8716 0.0000 0.0000 34535.8974 -155344.1365 299.5132 -189880.0338 -155249.7979 299.2793 -51.1046 -14.6887 561876.5835 0.9972 1.0343 PRESSURE: 7420000 -319.352 -68.284 46.6632 -68.2846 -45.752 66.1095 46.6632 66.11 -220.321 GPRESSURE: 7420000 -279.907 -178.618 80.7647 78.8725 -88.1282 90.9597 -3.8394 67.183 -125.451 PRESSAVG: 7420000 4.95022 -2.23803 -7.63426 -2.23803 19.6917 11.0781 -7.63424 11.078 -21.1112 GPRESSAVG: 7420000 5.13101 -2.37011 -6.83568 -2.27091 19.9075 10.726 -8.13712 11.2538 -20.9351 TIMING: 7420000 CPU: 19292, 0.00257575/step Wall: 19292, 0.00257575/step, 1.84595 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: 7420000 616.1542 1707.2725 1759.4618 98.9349 -212020.5298 17923.6103 0.0000 0.0000 34547.3812 -155367.7149 299.6128 -189915.0961 -155278.3180 299.2651 -195.1416 -164.4955 563651.4772 1.1769 1.3678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7420000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19296.1 LDB: ============== END OF LOAD BALANCING =============== 19296.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19296.1 LDB: ============= START OF LOAD BALANCING ============== 19296.4 LDB: Largest compute 5832 load 0.023642 is 19.8% of average load 0.119136 LDB: Average compute 0.001340 is 1.1% of average load 0.119136 LDB: TIME 19296.4 LOAD: AVG 0.119136 MAX 0.171557 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.711 MB LDB: TIME 19296.4 LOAD: AVG 0.119136 MAX 0.171557 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: TIME 19296.4 LOAD: AVG 0.119136 MAX 0.171557 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19296.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19296.4 PRESSURE: 7421000 -246.628 128.605 -67.2316 128.605 -64.1015 -88.9963 -67.2314 -88.9959 144.115 GPRESSURE: 7421000 -163.832 148.582 -71.3682 76.7293 -101.681 -135.19 -100.73 -92.6546 184.5 PRESSAVG: 7421000 -23.5795 -1.90695 10.0304 -1.90695 -12.3867 -17.4666 10.0304 -17.4666 41.8835 GPRESSAVG: 7421000 -23.3086 -1.68081 9.02012 -2.19144 -12.3696 -17.1465 10.4502 -17.5038 41.9113 TIMING: 7421000 CPU: 19294.7, 0.00262818/step Wall: 19294.7, 0.00262818/step, 1.8828 hours remaining, 209.562500 MB of memory in use. ENERGY: 7421000 617.7021 1736.1707 1737.3963 101.0804 -211973.2921 18104.9746 0.0000 0.0000 34593.7259 -155082.2420 300.0147 -189675.9679 -154982.9098 299.4863 -55.5383 -27.0043 562568.5263 1.9724 2.0777 PRESSURE: 7422000 -64.458 -25.1366 -87.9596 -25.1358 -167.539 -126.381 -87.9603 -126.381 -194.696 GPRESSURE: 7422000 3.54834 18.2774 -108.582 -21.1769 -160.852 -59.4973 -63.1012 -209.844 -168.984 PRESSAVG: 7422000 7.02587 11.4676 11.8949 11.4676 -14.457 16.1141 11.8949 16.1141 24.6856 GPRESSAVG: 7422000 6.8982 11.1839 12.354 11.6237 -14.5337 16.1001 12.1091 15.9935 24.7866 TIMING: 7422000 CPU: 19297.2, 0.0025662/step Wall: 19297.2, 0.0025662/step, 1.83769 hours remaining, 209.562500 MB of memory in use. ENERGY: 7422000 579.7184 1728.1973 1747.9389 104.0391 -212064.0344 18048.3687 0.0000 0.0000 34795.9548 -155059.8171 301.7686 -189855.7720 -154963.3815 299.9311 -142.2309 -108.7625 563238.1774 5.7515 5.7170 PRESSURE: 7423000 78.4417 -88.6494 -102.474 -88.6494 -119.424 25.6146 -102.474 25.6144 -89.3335 GPRESSURE: 7423000 68.1764 -58.9288 -162.42 -171.825 -52.9361 18.6774 -83.8493 67.1238 -28.7274 PRESSAVG: 7423000 5.02779 7.10777 -12.8386 7.10778 -20.1022 19.0422 -12.8386 19.0423 21.0658 GPRESSAVG: 7423000 4.98691 7.30012 -12.8445 6.56204 -19.9518 18.7463 -12.9672 19.5879 20.9477 TIMING: 7423000 CPU: 19299.8, 0.00258196/step Wall: 19299.8, 0.00258196/step, 1.84826 hours remaining, 209.562500 MB of memory in use. ENERGY: 7423000 593.0495 1805.1272 1749.4145 93.0070 -212165.8575 18233.8446 0.0000 0.0000 34576.8256 -155114.5891 299.8682 -189691.4147 -155015.0323 300.3422 -43.4385 -4.4957 562627.3670 1.9971 1.9943 PRESSURE: 7424000 -265.411 69.382 17.4203 69.3821 -37.7832 141.137 17.42 141.136 42.1457 GPRESSURE: 7424000 -224.602 110.373 -28.3788 26.0575 -5.96256 47.5031 -52.4485 191.415 68.0055 PRESSAVG: 7424000 13.8 12.6594 6.70768 12.6593 -19.4805 48.5997 6.70771 48.5997 7.43091 GPRESSAVG: 7424000 13.7975 12.4082 6.94252 13.3469 -19.5544 49.1439 6.11124 47.9018 7.24647 TIMING: 7424000 CPU: 19302.4, 0.00257064/step Wall: 19302.4, 0.00257064/step, 1.83944 hours remaining, 209.562500 MB of memory in use. ENERGY: 7424000 615.3665 1774.1303 1744.7876 95.2486 -212498.0300 18276.1390 0.0000 0.0000 34497.4197 -155494.9384 299.1795 -189992.3580 -155406.1716 299.1002 -87.0160 -54.1865 562976.2237 0.5835 0.4965 LDB: ============= START OF LOAD BALANCING ============== 19306.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19306.4 LDB: =============== DONE WITH MIGRATION ================ 19306.4 LDB: ============= START OF LOAD BALANCING ============== 19306.7 LDB: Largest compute 5832 load 0.023708 is 19.9% of average load 0.119084 LDB: Average compute 0.001343 is 1.1% of average load 0.119084 LDB: TIME 19306.7 LOAD: AVG 0.119084 MAX 0.169269 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.609 MB LDB: TIME 19306.7 LOAD: AVG 0.119084 MAX 0.169269 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 19306.7 LOAD: AVG 0.119084 MAX 0.169269 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19306.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19306.7 PRESSURE: 7425000 319.607 61.4552 100.891 61.4555 174.646 44.0341 100.89 44.0355 -47.7551 GPRESSURE: 7425000 334.265 89.7 82.1074 67.9854 182.595 127.061 171.685 -16.0549 33.2954 PRESSAVG: 7425000 12.5514 40.9895 15.4999 40.9895 -22.7645 -4.81862 15.4999 -4.81859 29.9628 GPRESSAVG: 7425000 12.7286 41.1127 14.9833 40.9631 -22.9196 -5.29922 16.0159 -4.1984 30.2565 TIMING: 7425000 CPU: 19305, 0.00259065/step Wall: 19305, 0.00259065/step, 1.85304 hours remaining, 210.847656 MB of memory in use. ENERGY: 7425000 583.9143 1773.3140 1751.4111 93.6477 -212771.6800 18647.4672 0.0000 0.0000 34330.7306 -155591.1951 297.7339 -189921.9257 -155498.7450 298.5119 148.8327 183.3850 562366.8341 6.5832 6.6885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7425000 WRITING COORDINATES TO DCD FILE MD.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 218.436 -252.407 -70.596 -252.407 126.191 -162.622 -70.5957 -162.622 -19.6518 GPRESSURE: 7426000 230.124 -275.564 -65.4817 -149.284 181.453 -237.202 -140.477 -185.194 5.90967 PRESSAVG: 7426000 -7.42153 19.4689 17.5822 19.4689 -16.7044 25.7725 17.5823 25.7725 21.6657 GPRESSAVG: 7426000 -7.47369 19.2938 17.8913 19.382 -16.3038 25.9164 17.4067 25.9083 21.3757 TIMING: 7426000 CPU: 19307.6, 0.00260582/step Wall: 19307.6, 0.00260582/step, 1.86316 hours remaining, 210.847656 MB of memory in use. ENERGY: 7426000 570.7177 1754.3775 1783.2914 94.3841 -212473.2361 18259.9280 0.0000 0.0000 34593.5922 -155416.9453 300.0136 -190010.5375 -155324.6435 299.2426 108.3250 139.1621 560120.2167 -0.8201 -0.8006 PRESSURE: 7427000 53.3634 73.4612 -26.9363 73.4605 -151.527 -71.5254 -26.9348 -71.5236 -260.753 GPRESSURE: 7427000 68.0076 33.9928 -42.6787 91.2057 -169.336 -137.417 -53.1472 -3.07082 -161.945 PRESSAVG: 7427000 -12.5085 -26.2762 3.01844 -26.2762 31.7405 -22.4714 3.01843 -22.4714 -1.77456 GPRESSAVG: 7427000 -12.5739 -26.2969 2.87518 -26.1123 31.8343 -22.7267 3.24271 -22.5536 -1.71909 TIMING: 7427000 CPU: 19310.2, 0.00256625/step Wall: 19310.2, 0.00256625/step, 1.83415 hours remaining, 210.847656 MB of memory in use. ENERGY: 7427000 611.2307 1783.9004 1750.7572 82.9606 -212443.5942 18215.8685 0.0000 0.0000 34314.5331 -155684.3438 297.5934 -189998.8769 -155593.8033 298.7564 -119.6389 -87.7578 561716.6602 5.8191 5.8471 PRESSURE: 7428000 98.8408 123.913 -44.0484 123.914 191.032 90.7662 -44.0477 90.7648 -23.0745 GPRESSURE: 7428000 107.39 213.72 13.7132 49.4821 178.625 89.1695 -94.4002 48.3001 76.7655 PRESSAVG: 7428000 -26.133 -9.96132 5.2931 -9.96133 28.054 10.3413 5.29309 10.3413 13.0853 GPRESSAVG: 7428000 -26.2292 -9.37475 5.45002 -10.4624 27.7257 11.0595 5.43246 9.81458 13.3374 TIMING: 7428000 CPU: 19312.7, 0.00255683/step Wall: 19312.7, 0.00255683/step, 1.82671 hours remaining, 210.847656 MB of memory in use. ENERGY: 7428000 591.0326 1802.7719 1735.0279 105.5636 -212223.8405 18327.8698 0.0000 0.0000 34649.2127 -155012.3620 300.4959 -189661.5747 -154923.3532 299.4396 88.9327 120.9267 562594.0168 5.0021 4.9446 LDB: ============= START OF LOAD BALANCING ============== 19316.7 LDB: ============== END OF LOAD BALANCING =============== 19316.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19316.7 LDB: ============= START OF LOAD BALANCING ============== 19317 LDB: Largest compute 5842 load 0.023227 is 19.5% of average load 0.119084 LDB: Average compute 0.001343 is 1.1% of average load 0.119084 LDB: TIME 19317 LOAD: AVG 0.119084 MAX 0.170618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 19317 LOAD: AVG 0.119084 MAX 0.170618 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 19317 LOAD: AVG 0.119084 MAX 0.170618 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 19317 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19317 PRESSURE: 7429000 -31.8939 -17.6826 62.6278 -17.6827 -25.3206 -62.3846 62.6288 -62.3829 260.463 GPRESSURE: 7429000 -24.1807 4.96853 56.5071 19.3226 -18.1668 36.8981 166.468 -90.0047 342.751 PRESSAVG: 7429000 -18.0523 23.8278 -18.7563 23.8278 -8.23673 -26.2218 -18.7563 -26.2218 18.3042 GPRESSAVG: 7429000 -18.1214 23.2349 -18.8385 24.5154 -8.11849 -26.5196 -18.9245 -26.1576 18.1048 TIMING: 7429000 CPU: 19315.3, 0.00257776/step Wall: 19315.3, 0.00257776/step, 1.84095 hours remaining, 211.042969 MB of memory in use. ENERGY: 7429000 609.9951 1806.1363 1752.2806 108.4207 -212692.2826 18402.4034 0.0000 0.0000 34650.3618 -155362.6847 300.5059 -190013.0465 -155263.7772 300.0572 67.7494 100.1344 560547.5465 -2.6616 -2.7117 PRESSURE: 7430000 29.8728 95.7667 62.0336 95.7668 -83.4885 22.8652 62.0335 22.8658 -117.991 GPRESSURE: 7430000 33.4709 60.1017 52.8627 160.096 -51.216 60.3174 66.948 96.7486 -57.9869 PRESSAVG: 7430000 -8.87458 -7.51019 31.4167 -7.51017 0.872353 -22.1409 31.4166 -22.1409 45.5027 GPRESSAVG: 7430000 -8.85273 -7.58076 31.9457 -7.54393 0.85217 -22.5204 31.7215 -22.0967 45.4669 TIMING: 7430000 CPU: 19317.9, 0.00256861/step Wall: 19317.9, 0.00256861/step, 1.8337 hours remaining, 211.042969 MB of memory 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 615.1012 1773.5335 1750.6439 95.7637 -212242.9582 18228.0227 0.0000 0.0000 34249.0166 -155530.8767 297.0252 -189779.8933 -155436.0951 298.9444 -57.2023 -25.2440 561164.6424 12.5002 12.4888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7430000 WRITING COORDINATES TO DCD FILE MD.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 -37.7053 -211.234 -110.646 -211.235 -210.76 -41.2012 -110.646 -41.2016 -88.745 GPRESSURE: 7431000 -13.0699 -210.382 -90.0945 -195.301 -160.408 -82.7657 -99.7563 -25.6045 -56.21 PRESSAVG: 7431000 14.2349 18.9877 -12.8063 18.9877 -2.79889 4.9292 -12.8063 4.92921 -8.51909 GPRESSAVG: 7431000 14.3062 19.2915 -12.3747 18.7402 -3.02153 5.21829 -13.229 5.15289 -8.51018 TIMING: 7431000 CPU: 19320.4, 0.00258446/step Wall: 19320.4, 0.00258446/step, 1.8443 hours remaining, 211.042969 MB of memory in use. ENERGY: 7431000 593.5024 1772.5698 1714.2997 109.5848 -212604.3396 18310.5887 0.0000 0.0000 34299.5209 -155804.2734 297.4632 -190103.7943 -155704.5588 298.1991 -112.4035 -76.5625 562628.2158 0.9723 0.9248 PRESSURE: 7432000 -33.7612 -31.1881 -64.3882 -31.1884 11.7739 46.031 -64.3874 46.0305 -79.6609 GPRESSURE: 7432000 48.5762 -39.6204 -70.6042 -40.406 5.27691 21.6934 -44.3186 102.779 -50.3696 PRESSAVG: 7432000 10.7692 1.69965 -15.7812 1.69964 -23.5058 22.1607 -15.7813 22.1607 20.7224 GPRESSAVG: 7432000 10.5107 1.43505 -16.2862 1.73175 -23.2262 22.1898 -15.4852 22.1118 20.6847 TIMING: 7432000 CPU: 19323, 0.00256444/step Wall: 19323, 0.00256444/step, 1.8293 hours remaining, 211.042969 MB of memory in use. ENERGY: 7432000 589.8840 1816.3260 1729.9137 97.1339 -212747.3837 18198.7485 0.0000 0.0000 34448.3265 -155867.0510 298.7538 -190315.3775 -155775.2189 298.1857 -33.8827 1.1612 558426.0806 2.6619 2.6564 LDB: ============= START OF LOAD BALANCING ============== 19327 LDB: ============== END OF LOAD BALANCING =============== 19327 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19327 LDB: ============= START OF LOAD BALANCING ============== 19327.3 LDB: Largest compute 5832 load 0.023830 is 20.0% of average load 0.119190 LDB: Average compute 0.001341 is 1.1% of average load 0.119190 LDB: TIME 19327.3 LOAD: AVG 0.11919 MAX 0.17023 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.121 MB LDB: TIME 19327.3 LOAD: AVG 0.11919 MAX 0.17023 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.145 MB LDB: TIME 19327.3 LOAD: AVG 0.11919 MAX 0.17023 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.145 MB LDB: ============== END OF LOAD BALANCING =============== 19327.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19327.3 PRESSURE: 7433000 -41.8963 -67.156 -62.5456 -67.1563 -31.4123 42.9391 -62.545 42.9392 78.0775 GPRESSURE: 7433000 -0.813316 -73.2046 -44.1667 4.31024 -32.5166 53.3267 8.03019 128.459 141.754 PRESSAVG: 7433000 21.2307 -12.8477 19.3116 -12.8476 -3.49174 -21.1424 19.3116 -21.1424 -13.5985 GPRESSAVG: 7433000 21.4803 -12.4619 19.2107 -13.0676 -3.77352 -21.0805 19.2394 -21.0579 -13.5121 TIMING: 7433000 CPU: 19325.6, 0.00257889/step Wall: 19325.6, 0.00257889/step, 1.83889 hours remaining, 211.156250 MB of memory in use. ENERGY: 7433000 597.0242 1776.5344 1752.9929 90.6347 -212213.2463 18124.8936 0.0000 0.0000 34379.4436 -155491.7228 298.1564 -189871.1664 -155395.6202 298.0637 1.5896 36.1415 559949.6256 1.3802 1.3982 PRESSURE: 7434000 129.87 -15.2999 69.5419 -15.3009 -212.671 -96.9228 69.5432 -96.9238 -34.0286 GPRESSURE: 7434000 146.36 1.66113 37.4883 9.1141 -152.231 -81.4774 85.5732 -93.4469 -2.57361 PRESSAVG: 7434000 12.9438 14.9578 42.1889 14.9579 5.41302 -13.0933 42.1889 -13.0933 -11.3124 GPRESSAVG: 7434000 12.9096 14.7089 41.8336 15.0924 5.42965 -12.8844 42.106 -13.3618 -11.4062 TIMING: 7434000 CPU: 19328.2, 0.00257664/step Wall: 19328.2, 0.00257664/step, 1.83657 hours remaining, 211.156250 MB of memory in use. ENERGY: 7434000 615.7694 1775.7092 1712.1274 99.1864 -212718.5130 18386.1048 0.0000 0.0000 34578.2003 -155551.4155 299.8801 -190129.6158 -155455.8888 298.8663 -38.9430 -2.8146 562584.1857 2.3481 2.3110 PRESSURE: 7435000 83.4472 18.7748 85.6857 18.7741 -249.854 -135.298 85.686 -135.299 -3.46191 GPRESSURE: 7435000 175.173 -45.7802 68.5709 -24.5356 -275.917 -140.373 29.3392 -167.938 34.8107 PRESSAVG: 7435000 2.27347 -8.01729 -4.77682 -8.01728 12.6189 30.1696 -4.77682 30.1696 -1.5868 GPRESSAVG: 7435000 2.19526 -8.11948 -4.19225 -8.18989 12.69 29.9455 -5.16697 30.5443 -1.5653 TIMING: 7435000 CPU: 19330.7, 0.00258205/step Wall: 19330.7, 0.00258205/step, 1.83971 hours remaining, 211.156250 MB of memory in use. ENERGY: 7435000 613.7451 1769.0898 1731.9325 96.4764 -212289.8979 18200.3683 0.0000 0.0000 34273.1422 -155605.1436 297.2345 -189878.2858 -155518.5219 298.7432 -56.6229 -21.9776 561834.9758 4.4352 4.4400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7435000 WRITING COORDINATES TO DCD FILE MD.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 -210.097 39.6615 -234.137 39.6618 36.7116 -88.4808 -234.137 -88.4814 77.4722 GPRESSURE: 7436000 -114.402 -12.737 -246.153 110.273 50.8236 -125.04 -181.736 -136.988 57.1103 PRESSAVG: 7436000 -46.0242 5.85053 -21.1674 5.85052 31.463 -3.17195 -21.1673 -3.17198 18.3728 GPRESSAVG: 7436000 -45.9322 6.05381 -21.0663 5.80863 31.2377 -3.12288 -20.944 -3.70876 18.5094 TIMING: 7436000 CPU: 19333.4, 0.00267848/step Wall: 19333.4, 0.00267848/step, 1.90767 hours remaining, 211.156250 MB of memory in use. ENERGY: 7436000 588.5342 1791.0615 1751.0531 96.9813 -212467.4847 18325.5727 0.0000 0.0000 34584.8994 -155329.3826 299.9382 -189914.2819 -155236.6487 299.2238 -31.9712 -2.1561 563288.3758 1.2705 1.2716 LDB: ============= START OF LOAD BALANCING ============== 19337.5 LDB: ============== END OF LOAD BALANCING =============== 19337.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19337.5 LDB: ============= START OF LOAD BALANCING ============== 19337.7 LDB: Largest compute 5842 load 0.023774 is 19.9% of average load 0.119204 LDB: Average compute 0.001342 is 1.1% of average load 0.119204 LDB: TIME 19337.7 LOAD: AVG 0.119204 MAX 0.169288 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.098 MB LDB: TIME 19337.7 LOAD: AVG 0.119204 MAX 0.169288 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.102 MB LDB: TIME 19337.7 LOAD: AVG 0.119204 MAX 0.169288 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19337.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19337.7 PRESSURE: 7437000 -99.2201 199.7 -37.2016 199.699 -355.916 -39.3062 -37.2017 -39.3051 -100.327 GPRESSURE: 7437000 -58.3094 235.321 -25.9415 165.95 -345.244 -58.1214 -8.11351 -12.029 -65.0584 PRESSAVG: 7437000 3.6703 10.676 -8.00983 10.6761 10.047 -15.6118 -8.00984 -15.6118 -24.7787 GPRESSAVG: 7437000 3.31949 10.7852 -8.42723 10.1276 9.97448 -15.5847 -7.71801 -15.241 -24.2928 TIMING: 7437000 CPU: 19336, 0.00258908/step Wall: 19336, 0.00258908/step, 1.84328 hours remaining, 212.128906 MB of memory in use. ENERGY: 7437000 603.4950 1727.0117 1734.7248 93.2901 -212319.5661 17959.3246 0.0000 0.0000 34400.1234 -155801.5965 298.3357 -190201.7199 -155704.7628 298.5277 -185.1546 -156.2041 561744.5971 -3.6871 -3.6663 PRESSURE: 7438000 137.148 -116.039 119.481 -116.038 -113.318 -43.4908 119.482 -43.4909 -54.9375 GPRESSURE: 7438000 162.305 -109.777 57.7467 -74.2368 -86.7481 -76.411 154.807 -70.9702 -14.8815 PRESSAVG: 7438000 9.38837 21.6129 -6.49516 21.613 25.4013 -13.437 -6.49516 -13.437 2.43802 GPRESSAVG: 7438000 9.6111 21.8429 -6.22668 21.568 25.4581 -13.5743 -6.79782 -13.8184 2.28104 TIMING: 7438000 CPU: 19338.6, 0.00256377/step Wall: 19338.6, 0.00256377/step, 1.82455 hours remaining, 212.128906 MB of memory in use. ENERGY: 7438000 577.3667 1769.2347 1739.2078 95.9789 -212481.6737 18202.7807 0.0000 0.0000 34338.8058 -155758.2992 297.8039 -190097.1049 -155665.1469 298.2637 -10.3689 20.2252 561209.0639 12.4092 12.4501 PRESSURE: 7439000 -135.199 -43.8654 171.844 -43.8651 9.56168 -88.4946 171.844 -88.4934 -232.084 GPRESSURE: 7439000 -131.861 -65.456 163.494 -47.5763 58.3217 -68.9811 201.414 -118.653 -194.62 PRESSAVG: 7439000 31.9032 -27.8518 -7.7798 -27.8518 -71.1192 -25.0768 -7.77981 -25.0768 22.3321 GPRESSAVG: 7439000 31.8888 -28.6846 -7.58557 -27.6429 -71.1374 -25.1617 -8.08497 -24.6606 22.4981 TIMING: 7439000 CPU: 19341.1, 0.00256664/step Wall: 19341.1, 0.00256664/step, 1.82588 hours remaining, 212.128906 MB of memory in use. ENERGY: 7439000 635.3338 1798.0779 1737.4843 96.2153 -212627.0399 18277.7969 0.0000 0.0000 34238.2597 -155843.8721 296.9319 -190082.1318 -155749.2605 298.4442 -119.2406 -89.3865 563025.0210 -5.6279 -5.5835 PRESSURE: 7440000 -50.3348 -205.348 -127.315 -205.347 -0.351098 66.1682 -127.315 66.1672 125.929 GPRESSURE: 7440000 2.3008 -191.851 -156.78 -206.034 -4.75199 45.9296 -117.941 74.0406 163.017 PRESSAVG: 7440000 32.2324 9.96644 18.6332 9.96648 -19.6989 -44.7661 18.6332 -44.7661 -8.75044 GPRESSAVG: 7440000 32.0617 10.4055 18.4137 9.69841 -20.0308 -44.3161 19.082 -44.6776 -8.49123 TIMING: 7440000 CPU: 19343.7, 0.00256343/step Wall: 19343.7, 0.00256343/step, 1.82289 hours remaining, 212.128906 MB of memory 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 598.2392 1829.6375 1737.5942 104.8710 -212744.2882 18260.8916 0.0000 0.0000 34404.8677 -155808.1869 298.3769 -190213.0546 -155718.0547 298.2019 25.0810 53.5219 559743.1281 1.2610 1.1799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7440000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19349.3 LDB: ============== END OF LOAD BALANCING =============== 19349.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19349.3 LDB: ============= START OF LOAD BALANCING ============== 19349.5 LDB: Largest compute 5842 load 0.025864 is 21.7% of average load 0.119243 LDB: Average compute 0.001344 is 1.1% of average load 0.119243 LDB: TIME 19349.5 LOAD: AVG 0.119243 MAX 0.16719 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.418 MB LDB: TIME 19349.5 LOAD: AVG 0.119243 MAX 0.16719 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: TIME 19349.5 LOAD: AVG 0.119243 MAX 0.16719 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: ============== END OF LOAD BALANCING =============== 19349.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19349.5 PRESSURE: 7441000 34.396 -95.2205 27.5506 -95.2193 -145.779 -28.0902 27.5498 -28.0908 -28.4901 GPRESSURE: 7441000 49.8098 -36.793 -25.7169 -113.663 -40.8237 -10.2589 68.036 -71.3694 -59.1274 PRESSAVG: 7441000 -1.76369 8.02052 -17.2947 8.0205 13.0326 -19.2237 -17.2946 -19.2237 -12.5997 GPRESSAVG: 7441000 -1.82016 7.80504 -16.8041 7.91544 13.1024 -19.5305 -17.4148 -19.1711 -12.6889 TIMING: 7441000 CPU: 19347.8, 0.00410579/step Wall: 19347.8, 0.00410579/step, 2.91853 hours remaining, 211.218750 MB of memory in use. ENERGY: 7441000 530.2846 1788.0624 1774.8969 107.7208 -211939.3794 17865.5090 0.0000 0.0000 34521.1020 -155351.8036 299.3849 -189872.9057 -155258.6705 298.3500 -46.6245 -16.7138 560448.2874 -0.4436 -0.4689 PRESSURE: 7442000 225.708 -45.1461 75.8548 -45.1463 -174.059 -20.8711 75.8551 -20.872 -116.393 GPRESSURE: 7442000 236.264 -73.8087 78.2277 20.274 -133.962 -95.4434 86.7245 93.7399 -55.9748 PRESSAVG: 7442000 20.0609 5.57988 -5.48541 5.5798 -22.9718 13.2181 -5.48542 13.2182 19.7802 GPRESSAVG: 7442000 20.1516 5.43097 -5.54255 6.13308 -23.0836 13.2171 -5.91095 13.4866 19.9158 TIMING: 7442000 CPU: 19350.4, 0.00257839/step Wall: 19350.4, 0.00257839/step, 1.83209 hours remaining, 211.421875 MB of memory in use. ENERGY: 7442000 570.6295 1833.9262 1759.9302 89.8669 -211960.6922 18147.2195 0.0000 0.0000 34448.5913 -155110.5287 298.7560 -189559.1200 -155018.3314 299.7805 -21.5813 15.4423 562649.9879 5.6231 5.6612 PRESSURE: 7443000 -140.317 -53.5501 78.7476 -53.5504 162.466 180.991 78.7472 180.992 226.443 GPRESSURE: 7443000 -107 -43.1153 151.778 -38.9265 170.582 140.604 78.1517 232.115 277.421 PRESSAVG: 7443000 35.4643 -20.9064 -13.4474 -20.9064 -28.9044 16.4932 -13.4474 16.4932 -5.44243 GPRESSAVG: 7443000 35.4375 -20.7477 -13.423 -20.9165 -28.5919 16.6871 -13.0999 16.1345 -5.77849 TIMING: 7443000 CPU: 19353, 0.00258077/step Wall: 19353, 0.00258077/step, 1.83306 hours remaining, 211.421875 MB of memory in use. ENERGY: 7443000 620.7512 1803.3133 1755.9637 105.8556 -212747.7665 18512.8762 0.0000 0.0000 34639.3521 -155309.6544 300.4104 -189949.0065 -155215.6754 299.5644 82.8639 113.6675 562560.2760 0.3725 0.3557 PRESSURE: 7444000 -95.582 87.4367 55.3353 87.4367 -55.0041 7.34953 55.3356 7.35046 90.6159 GPRESSURE: 7444000 -43.8237 2.29513 -1.62782 142.393 -23.8039 45.0507 103.092 11.0148 105.742 PRESSAVG: 7444000 3.2905 -8.42153 11.3615 -8.42154 17.0979 10.6444 11.3615 10.6444 -12.8404 GPRESSAVG: 7444000 3.45308 -8.85026 11.363 -8.92045 17.2318 10.5059 11.6682 11.0278 -12.9792 TIMING: 7444000 CPU: 19355.5, 0.00256917/step Wall: 19355.5, 0.00256917/step, 1.82411 hours remaining, 211.421875 MB of memory in use. ENERGY: 7444000 562.5609 1806.5964 1710.6106 97.6497 -212584.9480 18306.2471 0.0000 0.0000 34628.3306 -155472.9526 300.3148 -190101.2832 -155381.0768 299.4009 -19.9901 12.7048 562561.3447 2.5160 2.5685 LDB: ============= START OF LOAD BALANCING ============== 19359.6 LDB: ============== END OF LOAD BALANCING =============== 19359.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19359.6 LDB: ============= START OF LOAD BALANCING ============== 19359.8 LDB: Largest compute 5842 load 0.023482 is 19.7% of average load 0.119150 LDB: Average compute 0.001348 is 1.1% of average load 0.119150 LDB: TIME 19359.8 LOAD: AVG 0.11915 MAX 0.166434 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.449 MB LDB: TIME 19359.8 LOAD: AVG 0.11915 MAX 0.166434 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.469 MB LDB: TIME 19359.8 LOAD: AVG 0.11915 MAX 0.166434 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19359.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19359.8 PRESSURE: 7445000 -22.0077 -155.478 -24.68 -155.478 -124.227 -141.407 -24.68 -141.407 -89.3862 GPRESSURE: 7445000 8.9645 -160.174 -61.767 -194.423 -92.7495 -130.309 -27.6542 -139.776 -46.9908 PRESSAVG: 7445000 7.32662 8.95973 -26.5452 8.95968 5.17852 -13.1382 -26.5452 -13.1382 -9.95395 GPRESSAVG: 7445000 7.11799 9.5656 -26.7068 9.22331 4.97364 -13.5564 -26.2868 -13.4908 -9.81616 TIMING: 7445000 CPU: 19358.1, 0.00258276/step Wall: 19358.1, 0.00258276/step, 1.83304 hours remaining, 210.640625 MB of memory in use. ENERGY: 7445000 626.8744 1792.1654 1761.8309 87.8527 -212351.2445 18180.6403 0.0000 0.0000 34495.6364 -155406.2444 299.1640 -189901.8808 -155308.1959 299.2941 -78.5403 -43.5919 562845.2722 0.8504 0.7585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7445000 WRITING COORDINATES TO DCD FILE MD.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 21.7374 40.2084 31.7521 40.2081 -9.42456 -11.5887 31.7514 -11.5893 -17.2165 GPRESSURE: 7446000 45.9744 49.149 -5.50946 72.6904 66.2799 -25.8227 101.49 -43.3054 -25.1851 PRESSAVG: 7446000 -28.1476 -14.8224 -15.9808 -14.8223 -4.2871 13.7054 -15.9807 13.7053 33.605 GPRESSAVG: 7446000 -28.2938 -14.9661 -16.2537 -15.0833 -4.15751 13.5919 -16.116 13.6557 33.4791 TIMING: 7446000 CPU: 19360.7, 0.00259547/step Wall: 19360.7, 0.00259547/step, 1.84134 hours remaining, 210.640625 MB of memory in use. ENERGY: 7446000 602.0013 1758.0277 1755.2205 103.0365 -212390.9985 18142.3437 0.0000 0.0000 34613.6100 -155416.7589 300.1872 -190030.3689 -155318.4023 298.3732 -1.6346 29.0231 562407.5990 0.3901 0.3426 PRESSURE: 7447000 -125.229 -162.699 42.3384 -162.699 81.1215 15.9194 42.3389 15.9195 -53.0253 GPRESSURE: 7447000 -28.721 -171.183 85.7639 -81.9511 132.853 -28.5391 84.3726 -47.5141 -99.2564 PRESSAVG: 7447000 29.3275 -1.7625 -21.2908 -1.76249 18.4054 11.7469 -21.2909 11.747 -38.4182 GPRESSAVG: 7447000 29.2618 -2.16247 -21.1964 -1.22802 18.3477 11.7806 -21.7743 11.8706 -38.471 TIMING: 7447000 CPU: 19363.3, 0.00256624/step Wall: 19363.3, 0.00256624/step, 1.81989 hours remaining, 210.640625 MB of memory in use. ENERGY: 7447000 554.3723 1802.5294 1727.7144 101.7653 -212349.9958 18236.9492 0.0000 0.0000 34450.8227 -155475.8425 298.7754 -189926.6652 -155377.6662 299.2809 -32.3774 1.6252 562141.2056 3.1049 3.0462 PRESSURE: 7448000 -130.278 -70.6256 28.1595 -70.6253 -128.557 -58.6545 28.1594 -58.6541 149.233 GPRESSURE: 7448000 -49.9997 -110.928 24.8012 -53.0809 -125.928 -62.2582 83.5863 48.9069 174.63 PRESSAVG: 7448000 0.370887 -26.0559 -5.29028 -26.0559 19.3417 13.3147 -5.29025 13.3146 -17.9194 GPRESSAVG: 7448000 0.333751 -26.253 -5.23003 -26.0519 19.2001 13.486 -5.05166 12.9861 -17.6952 TIMING: 7448000 CPU: 19365.9, 0.00256549/step Wall: 19365.9, 0.00256549/step, 1.81865 hours remaining, 210.640625 MB of memory in use. ENERGY: 7448000 607.2644 1785.7912 1734.1101 101.8230 -212289.4108 18111.2406 0.0000 0.0000 34618.6499 -155330.5315 300.2309 -189949.1814 -155239.2829 299.1275 -36.5336 -0.4324 559805.6852 0.5977 0.6129 LDB: ============= START OF LOAD BALANCING ============== 19369.9 LDB: ============== END OF LOAD BALANCING =============== 19369.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19369.9 LDB: ============= START OF LOAD BALANCING ============== 19370.1 LDB: Largest compute 5842 load 0.024507 is 20.6% of average load 0.119152 LDB: Average compute 0.001353 is 1.1% of average load 0.119152 LDB: TIME 19370.2 LOAD: AVG 0.119152 MAX 0.167751 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.73 MB LDB: TIME 19370.2 LOAD: AVG 0.119152 MAX 0.167751 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: TIME 19370.2 LOAD: AVG 0.119152 MAX 0.167751 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19370.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19370.2 PRESSURE: 7449000 -157.594 26.284 46.471 26.2836 274.721 -18.0288 46.4707 -18.0276 -65.9273 GPRESSURE: 7449000 -101.7 86.6415 -2.12637 -55.5376 269.965 -14.5125 34.8985 -33.6812 -10.1886 PRESSAVG: 7449000 -16.002 -35.5255 -11.2661 -35.5255 36.8271 -11.8499 -11.2661 -11.8499 2.27689 GPRESSAVG: 7449000 -15.9036 -35.5418 -11.2553 -35.6895 36.685 -12.4223 -11.3201 -11.4084 2.28941 TIMING: 7449000 CPU: 19368.4, 0.00258443/step Wall: 19368.4, 0.00258443/step, 1.83136 hours remaining, 211.222656 MB of memory in use. ENERGY: 7449000 628.1217 1713.5075 1742.6579 99.6354 -212384.3288 18450.2098 0.0000 0.0000 34646.1951 -155104.0015 300.4698 -189750.1965 -155009.4203 299.3099 17.0665 52.6919 562056.7295 7.7007 7.6903 PRESSURE: 7450000 -51.7056 46.7083 21.3773 46.7071 120.741 1.23255 21.3778 1.23003 36.22 GPRESSURE: 7450000 -29.6455 63.9116 -11.8766 149.292 89.1679 -1.35118 13.8135 39.9814 134.489 PRESSAVG: 7450000 49.5499 18.4625 -8.53496 18.4625 -0.641586 -22.7196 -8.53498 -22.7196 -22.4685 GPRESSAVG: 7450000 49.5535 18.6207 -8.74823 18.7485 -0.748865 -22.4309 -8.41588 -22.7963 -22.5643 TIMING: 7450000 CPU: 19371, 0.00257844/step Wall: 19371, 0.00257844/step, 1.8264 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: 7450000 615.2934 1787.1356 1750.5356 113.0043 -212444.2708 18343.3478 0.0000 0.0000 34661.8776 -155173.0765 300.6058 -189834.9541 -155075.1240 300.2976 35.0852 64.6703 561565.8773 8.8133 8.7468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7450000 WRITING COORDINATES TO DCD FILE MD.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 120.381 149.886 -99.3416 149.885 -150.546 37.5193 -99.3418 37.5182 95.2625 GPRESSURE: 7451000 194.593 144.089 -135.665 130.194 -119.424 -27.9909 -71.246 -35.0811 71.2748 PRESSAVG: 7451000 8.60501 -4.83073 -27.3186 -4.83075 -21.5081 22.4147 -27.3187 22.4147 14.176 GPRESSAVG: 7451000 8.36385 -3.88499 -27.1564 -5.66601 -21.55 22.5961 -27.5679 22.355 14.152 TIMING: 7451000 CPU: 19373.7, 0.00271229/step Wall: 19373.7, 0.00271229/step, 1.92045 hours remaining, 211.222656 MB of memory in use. ENERGY: 7451000 622.3989 1835.2566 1730.1890 105.0986 -212454.8855 18339.0018 0.0000 0.0000 34579.9560 -155242.9848 299.8953 -189822.9408 -155150.1623 299.1070 21.6993 48.8145 559785.7826 0.4243 0.3220 PRESSURE: 7452000 -225.806 5.60158 -60.9368 5.60175 -98.5252 -91.106 -60.9372 -91.1059 -100.743 GPRESSURE: 7452000 -206.272 -0.664281 -18.1093 8.25347 -40.5356 -75.5963 -52.6942 -148.512 -74.024 PRESSAVG: 7452000 20.4169 8.18634 -14.6219 8.18636 13.0194 4.41959 -14.6219 4.4196 -21.7653 GPRESSAVG: 7452000 20.476 7.47386 -14.582 8.89321 12.9931 4.35183 -14.2871 4.48707 -21.6009 TIMING: 7452000 CPU: 19376.3, 0.00256521/step Wall: 19376.3, 0.00256521/step, 1.8156 hours remaining, 211.222656 MB of memory in use. ENERGY: 7452000 595.7671 1764.0839 1773.3037 108.3364 -211748.0865 17875.5433 0.0000 0.0000 34405.8923 -155225.1597 298.3857 -189631.0521 -155131.0659 299.2003 -141.6913 -106.9440 563361.1800 3.8903 3.9561 LDB: ============= START OF LOAD BALANCING ============== 19380.3 LDB: ============== END OF LOAD BALANCING =============== 19380.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19380.3 LDB: ============= START OF LOAD BALANCING ============== 19380.6 LDB: Largest compute 5842 load 0.023393 is 19.6% of average load 0.119151 LDB: Average compute 0.001346 is 1.1% of average load 0.119151 LDB: TIME 19380.6 LOAD: AVG 0.119151 MAX 0.166048 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.879 MB LDB: TIME 19380.6 LOAD: AVG 0.119151 MAX 0.166048 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.879 MB LDB: TIME 19380.6 LOAD: AVG 0.119151 MAX 0.166048 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19380.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19380.6 PRESSURE: 7453000 139.395 -160.148 1.14762 -160.148 56.6816 -87.498 1.14738 -87.4977 183.125 GPRESSURE: 7453000 159.555 -128.751 19.6098 -156.417 111.731 -60.3221 -69.2404 -103.926 216.303 PRESSAVG: 7453000 3.42999 3.54702 -1.17033 3.547 9.66958 31.2352 -1.17032 31.2352 -21.5334 GPRESSAVG: 7453000 3.52943 3.8841 -1.24616 3.42809 9.5559 31.2093 -1.45128 31.4527 -21.6411 TIMING: 7453000 CPU: 19378.9, 0.00257787/step Wall: 19378.9, 0.00257787/step, 1.82384 hours remaining, 211.042969 MB of memory in use. ENERGY: 7453000 595.4770 1768.7123 1744.8762 110.6271 -212459.9569 18441.7285 0.0000 0.0000 34713.7624 -155084.7734 301.0558 -189798.5359 -154991.8984 299.6615 126.4007 162.5298 562792.5951 -2.8113 -2.8519 PRESSURE: 7454000 -278.024 -187.223 -29.9151 -187.222 -154.936 -31.2615 -29.9162 -31.2607 -9.93822 GPRESSURE: 7454000 -268.81 -168.482 -18.8739 -162.201 -130.937 -14.8449 -6.27803 13.0341 64.7721 PRESSAVG: 7454000 27.262 36.3486 -16.894 36.3486 8.36194 -16.6272 -16.894 -16.6272 -19.3488 GPRESSAVG: 7454000 26.9284 36.1419 -17.1555 36.3276 8.11722 -16.937 -16.6974 -16.4254 -18.8923 TIMING: 7454000 CPU: 19381.4, 0.00256279/step Wall: 19381.4, 0.00256279/step, 1.81246 hours remaining, 211.242188 MB of memory in use. ENERGY: 7454000 571.6101 1721.6145 1750.3538 100.7263 -212244.2429 17996.0275 0.0000 0.0000 34492.7380 -155611.1727 299.1389 -190103.9107 -155517.5978 298.8233 -147.6325 -111.6583 561270.8808 5.4250 5.3844 PRESSURE: 7455000 221.559 -180.373 156.737 -180.371 -62.2751 -136.796 156.737 -136.796 26.8923 GPRESSURE: 7455000 248.258 -120.538 52.1197 -128.453 -22.2966 -122.115 182.339 -93.6961 63.299 PRESSAVG: 7455000 11.6729 -12.1743 -0.27244 -12.1743 -27.9675 -37.8634 -0.27246 -37.8634 18.0737 GPRESSAVG: 7455000 11.9659 -12.6249 -0.0911326 -11.6797 -27.8353 -37.8563 -0.697535 -37.8291 17.652 TIMING: 7455000 CPU: 19384, 0.0025632/step Wall: 19384, 0.0025632/step, 1.81204 hours remaining, 211.242188 MB of memory in use. ENERGY: 7455000 585.0450 1787.1006 1738.4685 90.4971 -212561.9624 18345.7507 0.0000 0.0000 34220.5371 -155794.5634 296.7782 -190015.1005 -155700.6891 298.3518 62.0586 96.4202 561643.9192 0.5930 0.5942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7455000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7455000 WRITING COORDINATES TO RESTART FILE AT STEP 7455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7456000 89.7901 15.2278 -184.863 15.2279 51.7326 -144.858 -184.864 -144.859 -50.4078 GPRESSURE: 7456000 152.88 46.7318 -264.192 -26.984 63.9097 -117.977 -152.228 -146.972 -21.6746 PRESSAVG: 7456000 27.9941 -2.78649 17.5422 -2.78648 -18.0235 -30.2438 17.5422 -30.2437 -15.3235 GPRESSAVG: 7456000 28.1831 -2.19608 17.1457 -3.40035 -17.9345 -30.1585 17.8989 -30.1083 -15.5291 TIMING: 7456000 CPU: 19386.6, 0.00260608/step Wall: 19386.6, 0.00260608/step, 1.84163 hours remaining, 211.242188 MB of memory in use. ENERGY: 7456000 574.0784 1724.1634 1747.8710 111.8582 -212388.1036 18393.7645 0.0000 0.0000 34020.1712 -155816.1969 295.0406 -189836.3681 -155725.1495 297.9604 30.3716 65.0385 562201.5119 -1.7843 -1.7602 LDB: ============= START OF LOAD BALANCING ============== 19390.6 LDB: ============== END OF LOAD BALANCING =============== 19390.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19390.6 LDB: ============= START OF LOAD BALANCING ============== 19390.9 LDB: Largest compute 5842 load 0.022383 is 18.8% of average load 0.119161 LDB: Average compute 0.001341 is 1.1% of average load 0.119161 LDB: TIME 19390.9 LOAD: AVG 0.119161 MAX 0.170317 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.676 MB LDB: TIME 19390.9 LOAD: AVG 0.119161 MAX 0.170317 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.746 MB LDB: TIME 19390.9 LOAD: AVG 0.119161 MAX 0.170317 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19390.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19390.9 PRESSURE: 7457000 40.4306 -124.073 144.547 -124.073 -19.7493 -83.5768 144.547 -83.5761 -267.953 GPRESSURE: 7457000 20.434 -36.9657 137.45 -145.033 47.5219 -133.871 23.3059 -63.6179 -209.194 PRESSAVG: 7457000 19.9125 -4.37774 -15.9795 -4.37776 21.8468 -23.0265 -15.9795 -23.0266 -10.1167 GPRESSAVG: 7457000 19.6061 -4.42648 -15.5026 -4.29936 21.5653 -23.356 -16.4274 -23.1266 -9.49053 TIMING: 7457000 CPU: 19389.2, 0.0025881/step Wall: 19389.2, 0.0025881/step, 1.8282 hours remaining, 210.511719 MB of memory in use. ENERGY: 7457000 618.8861 1780.4861 1733.8020 102.3943 -212785.3822 18249.5966 0.0000 0.0000 34696.3790 -155603.8381 300.9050 -190300.2171 -155507.3219 298.5224 -82.4241 -47.0794 561526.0459 10.5475 10.5603 PRESSURE: 7458000 -120.118 -63.8105 47.3892 -63.8104 -318.816 -60.8591 47.3897 -60.8595 -28.0212 GPRESSURE: 7458000 -77.2991 -75.1576 89.9334 10.5387 -245.208 -131.45 100.894 -11.2184 -47.5708 PRESSAVG: 7458000 14.1973 -1.81119 -15.2636 -1.8112 -27.3975 2.84277 -15.2636 2.84271 11.9008 GPRESSAVG: 7458000 14.5181 -1.41234 -15.39 -1.82426 -27.1789 2.87024 -14.8902 3.00907 11.3255 TIMING: 7458000 CPU: 19391.8, 0.00257819/step Wall: 19391.8, 0.00257819/step, 1.82049 hours remaining, 210.511719 MB of memory in use. ENERGY: 7458000 645.1017 1782.9970 1737.0238 102.7530 -212446.6811 18162.0930 0.0000 0.0000 34412.4525 -155604.2601 298.4426 -190016.7126 -155504.3864 298.2834 -155.6517 -123.3594 562466.5400 -0.4331 -0.4451 PRESSURE: 7459000 0.365497 -55.0692 13.0833 -55.0695 103.656 -68.9857 13.083 -68.9872 157.181 GPRESSURE: 7459000 9.03375 -39.0074 46.3003 -48.7321 138.348 -89.0704 -45.7046 -33.9666 214.49 PRESSAVG: 7459000 19.7241 32.2663 1.00719 32.2663 23.8937 -10.2726 1.0072 -10.2726 -30.6594 GPRESSAVG: 7459000 19.6017 32.2925 0.890267 32.3418 23.7366 -10.1826 0.716266 -10.2227 -30.4 TIMING: 7459000 CPU: 19394.3, 0.00256931/step Wall: 19394.3, 0.00256931/step, 1.8135 hours remaining, 210.511719 MB of memory in use. ENERGY: 7459000 620.7786 1761.8798 1723.1138 98.7698 -212704.7852 18468.0874 0.0000 0.0000 34405.2569 -155626.8989 298.3802 -190032.1559 -155536.8059 298.9149 87.0675 120.6238 560506.8624 4.3195 4.3128 PRESSURE: 7460000 130.736 101.194 97.7058 101.195 72.6533 59.2955 97.7052 59.2954 269.252 GPRESSURE: 7460000 149.74 56.0087 40.4245 116.667 154.402 120.134 132.664 -3.69222 269.116 PRESSAVG: 7460000 -14.7548 15.2125 -14.522 15.2124 14.7712 -7.26491 -14.522 -7.26492 5.45391 GPRESSAVG: 7460000 -14.8644 14.7202 -14.656 15.2343 14.9808 -6.8373 -14.3586 -7.23979 5.347 TIMING: 7460000 CPU: 19396.9, 0.00257099/step Wall: 19396.9, 0.00257099/step, 1.81397 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: 7460000 624.3362 1740.4515 1759.0600 108.8963 -212523.7428 18467.7364 0.0000 0.0000 34413.5417 -155409.7206 298.4521 -189823.2623 -155312.9340 299.2092 157.5472 191.0860 560106.0344 1.8234 1.8211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7460000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19401 LDB: ============== END OF LOAD BALANCING =============== 19401 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19401 LDB: ============= START OF LOAD BALANCING ============== 19401.2 LDB: Largest compute 5842 load 0.025182 is 21.1% of average load 0.119122 LDB: Average compute 0.001352 is 1.1% of average load 0.119122 LDB: TIME 19401.2 LOAD: AVG 0.119122 MAX 0.166299 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.09 MB LDB: TIME 19401.2 LOAD: AVG 0.119122 MAX 0.166299 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.16 MB LDB: TIME 19401.2 LOAD: AVG 0.119122 MAX 0.166299 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19401.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19401.2 PRESSURE: 7461000 131.347 -39.5225 -48.7307 -39.5236 53.4212 -239.94 -48.7307 -239.941 -61.3287 GPRESSURE: 7461000 200.236 -67.5125 -65.2707 16.954 92.4589 -279.568 1.76408 -139.756 -67.2095 PRESSAVG: 7461000 46.9198 12.043 11.0591 12.043 15.2398 18.4937 11.0591 18.4937 -55.5822 GPRESSAVG: 7461000 47.063 12.5097 11.469 11.9571 15.4087 18.6965 11.1425 18.6897 -55.6439 TIMING: 7461000 CPU: 19399.5, 0.00260704/step Wall: 19399.5, 0.00260704/step, 1.83869 hours remaining, 210.785156 MB of memory in use. ENERGY: 7461000 576.7567 1766.8330 1754.5840 102.5619 -211872.3991 18033.3523 0.0000 0.0000 34753.6049 -154884.7063 301.4013 -189638.3112 -154793.7861 299.6444 41.1465 75.1618 562792.2145 2.1925 2.2759 PRESSURE: 7462000 -68.6641 145.096 -200.651 145.096 -184.349 31.4655 -200.652 31.464 -42.626 GPRESSURE: 7462000 -13.0532 103.623 -181.738 131.897 -185.897 60.9162 -164.818 48.387 18.8716 PRESSAVG: 7462000 65.1269 -5.5778 0.91133 -5.57782 -57.6295 3.15196 0.911314 3.15201 -0.456028 GPRESSAVG: 7462000 65.0981 -5.86226 0.983105 -5.5119 -57.7532 2.75922 0.789561 3.06187 -0.396111 TIMING: 7462000 CPU: 19402.1, 0.0025872/step Wall: 19402.1, 0.0025872/step, 1.82398 hours remaining, 210.785156 MB of memory in use. ENERGY: 7462000 591.4202 1741.9269 1718.1984 101.8872 -212277.9091 18305.1513 0.0000 0.0000 34427.8913 -155391.4338 298.5765 -189819.3251 -155298.8066 300.1370 -98.5463 -60.0262 561546.6096 2.3471 2.3163 PRESSURE: 7463000 -268.794 -133.489 8.12199 -133.487 -153.757 40.3352 8.12159 40.3352 -96.4752 GPRESSURE: 7463000 -240.113 -90.6318 64.6368 -123.297 -130.911 -44.3804 -25.9087 -6.58365 -50.9562 PRESSAVG: 7463000 43.3291 -14.8044 -7.27712 -14.8044 -18.5108 0.0763659 -7.27712 0.0763516 -6.73437 GPRESSAVG: 7463000 43.1184 -14.9778 -7.5824 -14.61 -18.5133 0.257332 -7.05319 -0.591227 -6.67927 TIMING: 7463000 CPU: 19404.7, 0.00257848/step Wall: 19404.7, 0.00257848/step, 1.81711 hours remaining, 210.785156 MB of memory in use. ENERGY: 7463000 602.3668 1808.1096 1724.3304 100.0317 -212176.8107 17956.7544 0.0000 0.0000 34479.0433 -155506.1744 299.0201 -189985.2177 -155423.3089 298.9361 -173.0086 -140.6601 562217.9884 6.0280 5.9753 PRESSURE: 7464000 -366.398 -24.3418 -13.205 -24.3427 -284.403 3.92664 -13.2054 3.92796 -387.526 GPRESSURE: 7464000 -284.439 -48.3889 -34.9031 -80.378 -279.88 44.0773 24.0728 7.47023 -380.171 PRESSAVG: 7464000 23.49 8.95721 9.08939 8.95724 -35.5515 10.1937 9.08942 10.1937 2.41097 GPRESSAVG: 7464000 23.8126 9.47235 9.38025 8.76535 -35.6912 10.0009 8.89799 11.1707 2.09496 TIMING: 7464000 CPU: 19407.2, 0.00256897/step Wall: 19407.2, 0.00256897/step, 1.8097 hours remaining, 210.785156 MB of memory in use. ENERGY: 7464000 608.6983 1703.7194 1725.0426 99.6168 -211840.4241 17781.4814 0.0000 0.0000 34712.6313 -155209.2343 301.0459 -189921.8656 -155117.9146 299.3422 -346.1088 -314.8300 562581.7611 -3.2168 -3.2612 LDB: ============= START OF LOAD BALANCING ============== 19411.3 LDB: ============== END OF LOAD BALANCING =============== 19411.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19411.3 LDB: ============= START OF LOAD BALANCING ============== 19411.5 LDB: Largest compute 5842 load 0.022450 is 18.8% of average load 0.119125 LDB: Average compute 0.001343 is 1.1% of average load 0.119125 LDB: TIME 19411.5 LOAD: AVG 0.119125 MAX 0.166226 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.383 MB LDB: TIME 19411.5 LOAD: AVG 0.119125 MAX 0.166226 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.383 MB LDB: TIME 19411.5 LOAD: AVG 0.119125 MAX 0.166226 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.383 MB LDB: ============== END OF LOAD BALANCING =============== 19411.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19411.6 PRESSURE: 7465000 52.5024 63.9698 -36.0403 63.969 -65.0652 -206.331 -36.0412 -206.332 139.961 GPRESSURE: 7465000 16.7981 3.09207 34.6867 112.571 24.9797 -212.688 -75.8842 -198.312 177.322 PRESSAVG: 7465000 19.5057 -5.85761 -14.4561 -5.8576 4.48431 -32.2685 -14.4561 -32.2685 -4.53748 GPRESSAVG: 7465000 19.4501 -6.17917 -14.5183 -5.48711 4.22459 -32.2517 -14.3493 -33.0234 -4.45054 TIMING: 7465000 CPU: 19409.8, 0.00257763/step Wall: 19409.8, 0.00257763/step, 1.81508 hours remaining, 212.835938 MB of memory in use. ENERGY: 7465000 579.3309 1769.2184 1744.2995 96.4107 -212494.9995 18271.3380 0.0000 0.0000 34771.2716 -155263.1304 301.5545 -190034.4020 -155171.6730 299.5038 42.4662 73.0334 561665.2602 6.4842 6.4080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7465000 WRITING COORDINATES TO DCD FILE MD.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: 7466000 -21.8785 -39.1269 -61.4711 -39.126 -345.256 -102.575 -61.47 -102.577 -247.727 GPRESSURE: 7466000 27.0615 15.5618 -136.88 -83.147 -312.779 -71.1256 16.4962 -58.3195 -221.448 PRESSAVG: 7466000 -18.4984 -29.8929 -14.9364 -29.8929 -8.49854 -1.5843 -14.9365 -1.58428 12.1923 GPRESSAVG: 7466000 -18.4065 -29.8539 -14.8138 -29.665 -8.40766 -2.13483 -15.1351 -1.27687 12.1458 TIMING: 7466000 CPU: 19412.4, 0.00259706/step Wall: 19412.4, 0.00259706/step, 1.82804 hours remaining, 213.039062 MB of memory in use. ENERGY: 7466000 652.9830 1763.2145 1728.7517 100.0400 -211937.2211 18062.9195 0.0000 0.0000 34709.5355 -154919.7768 301.0191 -189629.3123 -154823.4389 300.2294 -204.9541 -169.0553 562279.9642 -4.9349 -4.8894 PRESSURE: 7467000 -50.3807 143.28 35.416 143.279 77.0198 -85.8778 35.4159 -85.879 95.7392 GPRESSURE: 7467000 12.3687 146.4 -13.0475 110.996 87.6784 -83.3214 -2.91616 -80.5797 111.473 PRESSAVG: 7467000 18.0912 -6.83279 20.0141 -6.83283 -48.6194 -7.56126 20.0141 -7.56124 30.7593 GPRESSAVG: 7467000 17.9786 -6.86513 19.7759 -6.86345 -48.2875 -6.63274 20.1911 -7.40195 30.6972 TIMING: 7467000 CPU: 19415, 0.00256044/step Wall: 19415, 0.00256044/step, 1.80156 hours remaining, 213.039062 MB of memory in use. ENERGY: 7467000 594.6062 1786.8075 1739.3568 104.1097 -212347.8805 18244.0616 0.0000 0.0000 34694.4842 -155184.4545 300.8886 -189878.9387 -155089.3640 300.1907 40.7928 70.5068 560144.7756 0.0770 0.1294 PRESSURE: 7468000 -80.5531 -41.0738 36.5285 -41.073 -277.124 58.0714 36.5291 58.0723 -301.399 GPRESSURE: 7468000 -1.49124 -5.01729 66.5597 -36.0287 -225.603 36.1263 -5.26247 84.835 -332.085 PRESSAVG: 7468000 2.45433 -3.61545 0.335064 -3.61544 -18.0226 -19.582 0.335072 -19.582 25.6564 GPRESSAVG: 7468000 2.29141 -3.77234 0.389123 -3.70001 -17.8681 -19.5022 0.432588 -20.3633 25.546 TIMING: 7468000 CPU: 19417.5, 0.00256554/step Wall: 19417.5, 0.00256554/step, 1.80443 hours remaining, 213.296875 MB of memory in use. ENERGY: 7468000 639.2722 1730.2982 1741.2860 119.5513 -211669.6870 17823.7430 0.0000 0.0000 34267.8801 -155347.6561 297.1888 -189615.5362 -155256.7457 299.7737 -219.6920 -186.3931 562770.3567 3.3627 3.3231 LDB: ============= START OF LOAD BALANCING ============== 19421.6 LDB: ============== END OF LOAD BALANCING =============== 19421.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19421.6 LDB: ============= START OF LOAD BALANCING ============== 19421.8 LDB: Largest compute 5842 load 0.024477 is 20.5% of average load 0.119141 LDB: Average compute 0.001353 is 1.1% of average load 0.119141 LDB: TIME 19421.8 LOAD: AVG 0.119141 MAX 0.161692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.934 MB LDB: TIME 19421.8 LOAD: AVG 0.119141 MAX 0.161692 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: TIME 19421.8 LOAD: AVG 0.119141 MAX 0.161692 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: ============== END OF LOAD BALANCING =============== 19421.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19421.9 PRESSURE: 7469000 -21.1327 26.7894 -112.656 26.7885 -171.389 -36.4473 -112.657 -36.4484 -271.487 GPRESSURE: 7469000 20.9789 1.34135 53.469 59.8601 -176.042 -53.8612 -221.618 -5.09229 -209.424 PRESSAVG: 7469000 1.36918 1.91743 0.741581 1.91744 4.44498 -0.877866 0.741544 -0.877901 -18.6131 GPRESSAVG: 7469000 1.50563 2.22063 0.537955 2.04519 4.12603 -0.823666 0.481598 -0.823835 -18.2003 TIMING: 7469000 CPU: 19420.1, 0.00257712/step Wall: 19420.1, 0.00257712/step, 1.81186 hours remaining, 210.582031 MB of memory in use. ENERGY: 7469000 621.1589 1822.3371 1732.4600 98.6814 -211705.0838 17797.7672 0.0000 0.0000 34326.8510 -155305.8280 297.7003 -189632.6791 -155219.4758 299.4810 -154.6696 -121.4957 562745.1771 -4.2663 -4.1896 PRESSURE: 7470000 -23.599 -102.381 0.78383 -102.38 -56.4612 -25.1155 0.783642 -25.1157 4.21084 GPRESSURE: 7470000 -20.5299 -255.561 -35.1674 -54.3074 -13.1936 -45.8516 33.229 -72.1515 41.803 PRESSAVG: 7470000 -5.35509 12.4574 25.1795 12.4574 -12.1738 1.68591 25.1795 1.68594 33.0525 GPRESSAVG: 7470000 -5.29509 11.9568 25.1994 12.7132 -12.1259 1.23437 25.2152 1.80939 33.25 TIMING: 7470000 CPU: 19422.7, 0.00256141/step Wall: 19422.7, 0.00256141/step, 1.8001 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: 7470000 608.4702 1777.8650 1700.1643 95.6483 -212345.7284 18192.6273 0.0000 0.0000 34581.2059 -155389.7474 299.9062 -189970.9533 -155296.9533 299.7464 -25.2831 2.6932 561860.2708 5.1745 5.2763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7470000 WRITING COORDINATES TO DCD FILE MD.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 -2.72792 19.5673 104.986 19.5673 46.449 30.0567 104.987 30.058 173.732 GPRESSURE: 7471000 -29.8107 49.9409 134.143 26.284 156.406 52.5015 115.947 62.0495 189.381 PRESSAVG: 7471000 3.5811 38.5733 4.23565 38.5733 -39.6928 52.6455 4.23564 52.6454 52.2768 GPRESSAVG: 7471000 3.59195 38.7753 3.87927 38.4185 -39.4361 52.6392 4.61004 52.6867 52.3326 TIMING: 7471000 CPU: 19425.3, 0.00258857/step Wall: 19425.3, 0.00258857/step, 1.81847 hours remaining, 210.781250 MB of memory in use. ENERGY: 7471000 588.0655 1754.1771 1780.7823 98.0182 -212118.3148 18194.6608 0.0000 0.0000 34395.0715 -155307.5394 298.2919 -189702.6109 -155216.7926 299.3874 72.4842 105.3253 561016.6054 5.3884 5.4961 PRESSURE: 7472000 -32.1935 50.0557 -5.8017 50.0553 17.7517 -60.2095 -5.80132 -60.2102 113.126 GPRESSURE: 7472000 24.6822 31.4072 13.802 67.6834 74.1261 -84.8809 -41.966 -8.04829 99.0196 PRESSAVG: 7472000 27.8517 -2.44839 -16.7622 -2.44838 -4.48176 1.82377 -16.7622 1.82378 -5.14836 GPRESSAVG: 7472000 27.667 -2.08443 -16.3356 -2.88621 -4.3791 2.0724 -16.5928 2.20218 -5.21778 TIMING: 7472000 CPU: 19427.8, 0.00255588/step Wall: 19427.8, 0.00255588/step, 1.79479 hours remaining, 210.781250 MB of memory in use. ENERGY: 7472000 614.8752 1804.6515 1731.3679 100.4677 -212103.3186 18226.9111 0.0000 0.0000 34478.8126 -155146.2327 299.0181 -189625.0453 -155054.4248 299.4261 32.8949 65.9426 561146.4659 6.0739 6.0234 LDB: ============= START OF LOAD BALANCING ============== 19431.9 LDB: ============== END OF LOAD BALANCING =============== 19431.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19431.9 LDB: ============= START OF LOAD BALANCING ============== 19432.1 LDB: Largest compute 5842 load 0.022561 is 18.9% of average load 0.119142 LDB: Average compute 0.001345 is 1.1% of average load 0.119142 LDB: TIME 19432.1 LOAD: AVG 0.119142 MAX 0.162705 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 19432.1 LOAD: AVG 0.119142 MAX 0.162705 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: TIME 19432.1 LOAD: AVG 0.119142 MAX 0.162705 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: ============== END OF LOAD BALANCING =============== 19432.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19432.1 PRESSURE: 7473000 -187.931 -64.4923 90.4658 -64.4916 -220.221 -133.022 90.4658 -133.023 -174.817 GPRESSURE: 7473000 -137.171 -41.2629 103.533 -52.8851 -210.335 -170.518 157.329 -88.1759 -131.804 PRESSAVG: 7473000 41.887 -34.3279 14.727 -34.3279 -29.7802 -24.1584 14.727 -24.1584 -33.7439 GPRESSAVG: 7473000 41.9244 -35.0361 14.3466 -33.8551 -29.9275 -24.5283 14.4801 -24.49 -33.7388 TIMING: 7473000 CPU: 19430.4, 0.0025764/step Wall: 19430.4, 0.0025764/step, 1.80849 hours remaining, 210.785156 MB of memory in use. ENERGY: 7473000 619.8752 1719.1826 1740.6874 115.7622 -212100.1939 18196.0268 0.0000 0.0000 34615.0973 -155093.5623 300.2001 -189708.6597 -155000.8972 299.9684 -194.3228 -159.7699 563713.8639 -7.2124 -7.2473 PRESSURE: 7474000 48.8038 61.072 130.694 61.0713 -62.8403 40.7358 130.693 40.7375 103.528 GPRESSURE: 7474000 104.19 52.4411 162.024 76.4544 -12.2004 72.452 34.1899 20.3026 80.432 PRESSAVG: 7474000 9.58163 -1.99257 28.5443 -1.99254 -42.9695 1.58358 28.5443 1.58364 41.543 GPRESSAVG: 7474000 9.62716 -1.85549 28.7239 -2.24407 -42.9283 1.48491 28.3272 1.40934 41.527 TIMING: 7474000 CPU: 19433, 0.002577/step Wall: 19433, 0.002577/step, 1.8082 hours remaining, 210.785156 MB of memory in use. ENERGY: 7474000 590.1105 1737.2553 1732.0800 111.0523 -212157.9337 18233.3085 0.0000 0.0000 34528.2504 -155225.8768 299.4469 -189754.1272 -155137.5214 300.0312 29.8304 57.4740 562935.1578 2.7184 2.7420 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7475000 WRITING COORDINATES TO RESTART FILE AT STEP 7475000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7475000 -74.7023 8.28174 46.372 8.28208 -99.0257 -25.4282 46.3721 -25.4283 45.1236 GPRESSURE: 7475000 -63.4765 -34.6798 -59.7511 -0.183756 -13.6686 -27.1596 84.2648 47.3197 52.7448 PRESSAVG: 7475000 41.2966 -41.3641 15.2357 -41.3641 -56.9956 3.23021 15.2358 3.23024 0.00565796 GPRESSAVG: 7475000 41.4081 -41.5534 15.1466 -40.9085 -57.1026 3.34682 15.2442 3.44829 0.0790658 TIMING: 7475000 CPU: 19435.6, 0.00258478/step Wall: 19435.6, 0.00258478/step, 1.81293 hours remaining, 210.785156 MB of memory in use. ENERGY: 7475000 621.2279 1756.8579 1757.1275 94.5739 -212095.1859 18295.9435 0.0000 0.0000 34543.7306 -155025.7244 299.5811 -189569.4551 -154935.5682 300.2211 -42.8681 -8.1334 562610.0381 -5.2311 -5.2052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7475000 WRITING VELOCITIES TO RESTART FILE AT STEP 7475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7476000 -621.896 -79.0995 90.2486 -79.1003 -202.937 -26.5692 90.2495 -26.5688 -66.6898 GPRESSURE: 7476000 -537.661 -98.0904 68.7539 -113.42 -191.395 -84.9296 102.35 -24.5731 -68.2645 PRESSAVG: 7476000 33.3557 0.0885632 8.22939 0.0885621 -28.7734 41.3816 8.22939 41.3817 19.644 GPRESSAVG: 7476000 33.0801 0.451979 8.42668 -0.237814 -28.862 41.5726 8.52928 41.3326 19.7944 TIMING: 7476000 CPU: 19438.1, 0.0025768/step Wall: 19438.1, 0.0025768/step, 1.80663 hours remaining, 210.785156 MB of memory in use. ENERGY: 7476000 619.2668 1824.0169 1749.0001 111.2676 -211803.4274 17889.3750 0.0000 0.0000 34395.5172 -155214.9837 298.2958 -189610.5009 -155121.0533 299.7692 -297.1741 -265.7735 564022.5633 8.0755 8.0042 LDB: ============= START OF LOAD BALANCING ============== 19442.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19442.2 LDB: =============== DONE WITH MIGRATION ================ 19442.2 LDB: ============= START OF LOAD BALANCING ============== 19442.5 LDB: Largest compute 5842 load 0.023796 is 20.0% of average load 0.119170 LDB: Average compute 0.001352 is 1.1% of average load 0.119170 LDB: TIME 19442.5 LOAD: AVG 0.11917 MAX 0.164907 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 19442.5 LOAD: AVG 0.11917 MAX 0.164907 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 19442.5 LOAD: AVG 0.11917 MAX 0.164907 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 19442.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19442.5 PRESSURE: 7477000 108.02 107.421 31.2984 107.42 -175.956 -167.837 31.2991 -167.838 -216.123 GPRESSURE: 7477000 94.2873 120.005 -56.7137 130.806 -123.122 -105.315 41.6023 -129.987 -145.873 PRESSAVG: 7477000 29.9362 -13.3226 -10.1205 -13.3226 -14.3533 -25.4703 -10.1206 -25.4703 -10.6463 GPRESSAVG: 7477000 29.5621 -13.3445 -10.2295 -13.2414 -13.9975 -25.8597 -10.0028 -25.5414 -10.539 TIMING: 7477000 CPU: 19440.7, 0.0025955/step Wall: 19440.7, 0.0025955/step, 1.81901 hours remaining, 211.296875 MB of memory in use. ENERGY: 7477000 630.1555 1765.6895 1756.0263 104.6750 -212239.5483 18134.8866 0.0000 0.0000 34577.6692 -155270.4463 299.8755 -189848.1155 -155177.7716 299.5672 -94.6863 -58.2358 562958.9189 1.6455 1.6752 PRESSURE: 7478000 179.054 -241.576 -59.0915 -241.575 126.261 142.578 -59.0903 142.577 -5.71041 GPRESSURE: 7478000 151.074 -305.771 -73.5298 -225.168 199.246 161.023 14.4853 153.153 36.4937 PRESSAVG: 7478000 -0.178391 -11.3923 -17.3928 -11.3923 -12.9546 -0.131112 -17.3928 -0.131081 20.342 GPRESSAVG: 7478000 -0.123516 -11.3472 -17.055 -11.1174 -13.2099 0.0325116 -17.6192 -0.148068 20.3445 TIMING: 7478000 CPU: 19443.3, 0.00256901/step Wall: 19443.3, 0.00256901/step, 1.79974 hours remaining, 211.296875 MB of memory in use. ENERGY: 7478000 574.3457 1761.0341 1756.5431 112.9658 -212601.8784 18484.9682 0.0000 0.0000 34513.9952 -155398.0264 299.3233 -189912.0216 -155301.9252 299.2773 99.8684 128.9380 561293.2613 2.4030 2.3370 PRESSURE: 7479000 -119.202 -111.147 -116.491 -111.146 -11.0752 -35.7161 -116.491 -35.7166 -8.98855 GPRESSURE: 7479000 -91.0545 -114.278 11.3404 -181.303 28.234 -132.443 -201.71 -15.0737 22.5976 PRESSAVG: 7479000 15.3442 -39.2019 -24.7884 -39.2018 -17.6017 -17.2523 -24.7884 -17.2522 21.0202 GPRESSAVG: 7479000 15.3052 -39.5191 -24.9515 -39.445 -17.8384 -17.4503 -24.8871 -17.3653 21.1026 TIMING: 7479000 CPU: 19445.9, 0.00258077/step Wall: 19445.9, 0.00258077/step, 1.80725 hours remaining, 211.296875 MB of memory in use. ENERGY: 7479000 590.4722 1815.1759 1750.5525 102.0005 -212612.4312 18362.0045 0.0000 0.0000 34485.3878 -155506.8378 299.0752 -189992.2257 -155416.5037 299.2665 -46.4218 -13.4076 561817.4959 6.2542 6.1898 PRESSURE: 7480000 -76.6343 -93.5563 34.5775 -93.5562 -173.01 16.6368 34.5779 16.6362 -53.4322 GPRESSURE: 7480000 -84.8406 -153.391 134.333 -82.7083 -91.9968 -21.3737 -44.6214 33.5167 -25.7795 PRESSAVG: 7480000 8.32169 22.7088 5.73046 22.7089 -25.2025 -12.8202 5.7305 -12.8202 20.313 GPRESSAVG: 7480000 8.25138 22.4621 6.02066 22.6177 -25.2062 -12.4572 5.6199 -12.7959 20.2474 TIMING: 7480000 CPU: 19448.5, 0.0025678/step Wall: 19448.5, 0.0025678/step, 1.79746 hours remaining, 211.296875 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: 7480000 583.6210 1786.7569 1728.9613 94.1533 -212296.7520 17982.2463 0.0000 0.0000 34525.4821 -155595.5311 299.4229 -190121.0132 -155497.2009 298.5097 -101.0254 -67.5390 561166.9074 1.1441 1.0975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7480000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19455 LDB: ============== END OF LOAD BALANCING =============== 19455 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19455 LDB: ============= START OF LOAD BALANCING ============== 19455.2 LDB: Largest compute 5842 load 0.023716 is 19.9% of average load 0.119080 LDB: Average compute 0.001351 is 1.1% of average load 0.119080 LDB: TIME 19455.2 LOAD: AVG 0.11908 MAX 0.164795 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 19455.2 LOAD: AVG 0.11908 MAX 0.164795 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 19455.2 LOAD: AVG 0.11908 MAX 0.164795 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 19455.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19455.2 PRESSURE: 7481000 -244.219 51.6635 61.6066 51.6627 -64.1754 34.6166 61.6066 34.6162 -37.0707 GPRESSURE: 7481000 -220.729 144.893 125.25 -0.778011 -6.80405 -32.9178 66.7454 29.9242 -11.2785 PRESSAVG: 7481000 -40.087 -13.8284 20.3755 -13.8284 25.4253 -7.19144 20.3755 -7.19145 24.3446 GPRESSAVG: 7481000 -40.1853 -13.8797 20.31 -13.4109 25.7553 -7.38218 20.4449 -7.58429 23.9715 TIMING: 7481000 CPU: 19453.5, 0.00506331/step Wall: 19453.5, 0.00506331/step, 3.54291 hours remaining, 210.074219 MB of memory in use. ENERGY: 7481000 592.2992 1791.4154 1743.2442 97.1416 -212657.6642 18167.1632 0.0000 0.0000 34198.4670 -156067.9337 296.5868 -190266.4007 -155972.4747 297.8805 -115.1550 -79.6039 560034.1378 3.2276 3.1805 PRESSURE: 7482000 -368.523 68.8492 -7.50721 68.8492 -335.132 99.3007 -7.50684 99.3007 -267.976 GPRESSURE: 7482000 -314.575 64.6506 -34.168 82.4584 -304.112 75.7176 -29.0961 82.1941 -255.874 PRESSAVG: 7482000 -28.2206 -31.7355 -0.330052 -31.7355 18.4976 23.4218 -0.330072 23.4218 21.9097 GPRESSAVG: 7482000 -28.1976 -31.8499 -0.647377 -31.7211 18.4612 23.6487 -0.185956 23.5517 22.011 TIMING: 7482000 CPU: 19456.1, 0.00257173/step Wall: 19456.1, 0.00257173/step, 1.79878 hours remaining, 210.273438 MB of memory in use. ENERGY: 7482000 652.0570 1731.3710 1758.4909 100.4865 -212235.9942 17843.0245 0.0000 0.0000 34555.4325 -155595.1319 299.6826 -190150.5644 -155500.7398 297.4644 -323.8768 -291.5202 562254.3708 4.0622 4.0915 PRESSURE: 7483000 -43.9633 -98.9491 66.1919 -98.9491 -374.763 60.195 66.1931 60.1963 -106.244 GPRESSURE: 7483000 39.3151 -77.2793 144.272 -78.9383 -404.29 102.601 -20.3045 77.6235 -77.7297 PRESSAVG: 7483000 15.1593 12.3614 -12.1522 12.3615 -9.1718 -25.7499 -12.1522 -25.7499 4.43843 GPRESSAVG: 7483000 14.8584 13.1713 -12.1751 11.9807 -9.2437 -25.8936 -11.9147 -25.5638 4.62463 TIMING: 7483000 CPU: 19458.7, 0.00256171/step Wall: 19458.7, 0.00256171/step, 1.79106 hours remaining, 210.273438 MB of memory in use. ENERGY: 7483000 608.2975 1730.1302 1762.1659 97.4933 -211738.2633 17782.7269 0.0000 0.0000 34529.0988 -155228.3506 299.4543 -189757.4495 -155136.1434 298.9938 -174.9901 -147.5683 561335.9177 3.4753 3.4131 PRESSURE: 7484000 -186.598 138.08 -53.7375 138.08 -244.891 -61.8315 -53.7368 -61.8319 205.523 GPRESSURE: 7484000 -159.665 59.3029 -81.3043 113.802 -180.521 -106.595 -36.1774 -73.5901 210.239 PRESSAVG: 7484000 10.9598 5.68269 -9.74968 5.68269 -20.5326 -12.6964 -9.74966 -12.6964 -10.7109 GPRESSAVG: 7484000 11.1847 5.43819 -9.82005 6.33427 -20.3947 -12.5911 -9.74687 -12.2445 -10.8861 TIMING: 7484000 CPU: 19461.2, 0.00256939/step Wall: 19461.2, 0.00256939/step, 1.79572 hours remaining, 210.273438 MB of memory in use. ENERGY: 7484000 597.4876 1763.8729 1746.5422 102.8444 -212460.5153 18261.8188 0.0000 0.0000 34595.6856 -155392.2638 300.0317 -189987.9494 -155297.0678 299.2353 -75.3220 -43.3154 560766.8787 -6.7612 -6.6987 LDB: ============= START OF LOAD BALANCING ============== 19465.3 LDB: ============== END OF LOAD BALANCING =============== 19465.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19465.3 LDB: ============= START OF LOAD BALANCING ============== 19465.5 LDB: Largest compute 5842 load 0.023606 is 19.8% of average load 0.119193 LDB: Average compute 0.001349 is 1.1% of average load 0.119193 LDB: TIME 19465.5 LOAD: AVG 0.119193 MAX 0.167014 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 19465.5 LOAD: AVG 0.119193 MAX 0.167014 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: TIME 19465.5 LOAD: AVG 0.119193 MAX 0.167014 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19465.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19465.5 WRITING COORDINATES TO DCD FILE MD.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: 7485000 312.998 -23.8293 61.2398 -23.8288 -6.85649 -54.5926 61.24 -54.5914 187.071 GPRESSURE: 7485000 424.778 -68.7397 43.8108 43.4255 65.5476 -53.1318 24.8337 -51.3055 109.958 PRESSAVG: 7485000 16.0595 -14.1353 -6.80094 -14.1353 -1.0629 14.144 -6.80091 14.144 -31.5545 GPRESSAVG: 7485000 16.156 -14.0945 -6.42903 -14.5146 -1.13548 14.0301 -6.99532 13.7797 -31.4595 TIMING: 7485000 CPU: 19463.8, 0.00261542/step Wall: 19463.8, 0.00261542/step, 1.82716 hours remaining, 211.757812 MB of memory in use. ENERGY: 7485000 609.9093 1812.7510 1750.9402 93.3356 -212232.3680 18223.0223 0.0000 0.0000 34503.8524 -155238.5572 299.2353 -189742.4096 -155146.8345 299.2951 164.4041 200.0944 560641.0353 -5.5193 -5.4797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7485000 PRESSURE: 7486000 -221.381 67.6439 -53.7676 67.6442 -46.808 -189.196 -53.7678 -189.196 269.032 GPRESSURE: 7486000 -146.939 17.7382 -75.2613 80.5409 -36.5676 -175.007 31.6686 -114.371 291.541 PRESSAVG: 7486000 8.02776 -10.1697 11.0699 -10.1698 -26.2126 -25.1353 11.0699 -25.1354 22.9456 GPRESSAVG: 7486000 7.68665 -10.3563 10.8449 -9.95519 -26.1471 -25.2297 11.1661 -25.1325 23.3803 TIMING: 7486000 CPU: 19466.4, 0.00257382/step Wall: 19466.4, 0.00257382/step, 1.79739 hours remaining, 211.757812 MB of memory in use. ENERGY: 7486000 617.9169 1791.9347 1714.4045 93.1586 -212879.3080 18339.6029 0.0000 0.0000 34888.7592 -155433.5312 302.5734 -190322.2905 -155339.4859 299.0884 0.2809 36.0113 560879.9618 1.5869 1.6399 PRESSURE: 7487000 215.963 -142.3 17.4705 -142.3 82.3954 -123.997 17.4694 -123.997 106.444 GPRESSURE: 7487000 257.546 -94.1385 -108.927 -168.934 165.259 -126.159 76.1879 -92.6007 76.1862 PRESSAVG: 7487000 21.0217 15.167 -34.8945 15.1671 -27.0673 10.9194 -34.8945 10.9194 -8.66664 GPRESSAVG: 7487000 21.2948 15.1819 -34.2975 14.9003 -27.1355 10.9542 -35.1179 10.7347 -8.85219 TIMING: 7487000 CPU: 19469, 0.00256372/step Wall: 19469, 0.00256372/step, 1.78962 hours remaining, 211.757812 MB of memory in use. ENERGY: 7487000 602.5368 1790.7172 1735.1552 110.1558 -212522.8965 18463.7070 0.0000 0.0000 34686.2718 -155134.3527 300.8173 -189820.6245 -155048.4899 299.5279 134.9343 166.3303 561450.6860 -4.9041 -4.8976 PRESSURE: 7488000 -387.659 -65.3314 177.616 -65.331 30.8729 -51.4153 177.615 -51.4138 -66.5261 GPRESSURE: 7488000 -365.434 -148.859 190.505 -32.6283 69.5977 -18.9337 168.355 -75.9467 -19.5788 PRESSAVG: 7488000 -6.34849 10.6119 -8.13659 10.6118 15.0188 -27.6772 -8.1366 -27.6771 1.5455 GPRESSAVG: 7488000 -6.51203 10.6161 -8.41198 10.9501 14.8895 -27.3124 -8.45408 -27.6782 1.66018 TIMING: 7488000 CPU: 19471.5, 0.00256251/step Wall: 19471.5, 0.00256251/step, 1.78806 hours remaining, 211.757812 MB of memory in use. ENERGY: 7488000 571.3473 1764.3139 1748.9152 99.8471 -212207.4398 17935.9130 0.0000 0.0000 34603.5409 -155483.5624 300.0999 -190087.1032 -155392.3560 299.4332 -141.1040 -105.1383 560341.4702 3.4053 3.3459 LDB: ============= START OF LOAD BALANCING ============== 19475.6 LDB: ============== END OF LOAD BALANCING =============== 19475.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19475.6 LDB: ============= START OF LOAD BALANCING ============== 19475.8 LDB: Largest compute 5842 load 0.024392 is 20.5% of average load 0.119095 LDB: Average compute 0.001348 is 1.1% of average load 0.119095 LDB: TIME 19475.8 LOAD: AVG 0.119095 MAX 0.167367 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 19475.8 LOAD: AVG 0.119095 MAX 0.167367 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.668 MB LDB: TIME 19475.8 LOAD: AVG 0.119095 MAX 0.167367 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19475.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19475.8 PRESSURE: 7489000 76.6733 45.5216 -264.603 45.5221 56.6786 -141.122 -264.603 -141.12 17.9168 GPRESSURE: 7489000 51.7791 105.809 -257.348 76.5036 57.5824 -105.345 -203.31 -157.152 143.504 PRESSAVG: 7489000 -4.12606 -1.02793 7.02598 -1.02789 -18.5829 -12.1448 7.02595 -12.1448 20.7587 GPRESSAVG: 7489000 -3.9146 -1.04962 6.77752 -0.908262 -18.3977 -12.2737 7.40518 -11.8946 20.6018 TIMING: 7489000 CPU: 19474.1, 0.00257678/step Wall: 19474.1, 0.00257678/step, 1.7973 hours remaining, 210.843750 MB of memory in use. ENERGY: 7489000 573.0020 1850.0990 1729.4353 86.8579 -212362.3163 18243.0594 0.0000 0.0000 34441.2499 -155438.6129 298.6924 -189879.8628 -155347.6336 299.1010 50.4229 84.2884 561370.8339 -0.6501 -0.5702 PRESSURE: 7490000 -229.283 12.3615 12.2592 12.362 108.942 -158.441 12.2594 -158.44 200.595 GPRESSURE: 7490000 -135.092 7.22413 30.1787 92.5053 115.094 -148.47 99.4086 -128.945 210.933 PRESSAVG: 7490000 2.02236 -17.5948 -5.79306 -17.5948 -4.48095 8.05384 -5.79306 8.05383 11.473 GPRESSAVG: 7490000 2.24086 -17.139 -5.62673 -18.3189 -4.35612 8.15727 -5.89827 8.33866 11.2742 TIMING: 7490000 CPU: 19476.7, 0.00257816/step Wall: 19476.7, 0.00257816/step, 1.79755 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: 7490000 593.6539 1727.3219 1753.5519 101.8136 -212329.2392 18147.6280 0.0000 0.0000 34484.6620 -155520.6079 299.0689 -190005.2700 -155428.3888 298.6627 26.7515 63.6453 560301.2764 3.0048 3.0530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7490000 WRITING COORDINATES TO DCD FILE MD.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 107.071 -85.2764 22.3072 -85.2763 -236.425 155.494 22.3072 155.494 -4.85944 GPRESSURE: 7491000 104.027 -20.511 -19.7738 -143.271 -164.261 120.114 -70.1957 162.834 13.8552 PRESSAVG: 7491000 12.793 -19.6077 -4.55171 -19.6077 -39.715 12.2687 -4.55175 12.2687 20.7803 GPRESSAVG: 7491000 12.5905 -19.8309 -4.5775 -19.5168 -39.7583 11.9724 -4.80534 12.247 20.9264 TIMING: 7491000 CPU: 19479.3, 0.00258895/step Wall: 19479.3, 0.00258895/step, 1.80436 hours remaining, 210.843750 MB of memory in use. ENERGY: 7491000 630.2853 1734.3930 1749.2242 111.0050 -212523.0254 18310.4053 0.0000 0.0000 34448.7358 -155538.9767 298.7573 -189987.7125 -155442.7944 298.1393 -44.7379 -15.4596 562334.8464 -2.0472 -2.0805 PRESSURE: 7492000 -164.684 43.9319 124.741 43.9316 110.605 30.3693 124.741 30.3692 62.3371 GPRESSURE: 7492000 -114.973 8.882 139.614 60.6637 148.276 38.0354 65.0643 46.1319 72.0713 PRESSAVG: 7492000 -22.0251 20.6068 2.43612 20.6068 3.87343 15.096 2.43613 15.096 16.9976 GPRESSAVG: 7492000 -22.052 20.2944 2.30026 21.1745 3.93878 15.093 2.88252 15.0622 17.0163 TIMING: 7492000 CPU: 19481.9, 0.00257709/step Wall: 19481.9, 0.00257709/step, 1.79537 hours remaining, 210.843750 MB of memory in use. ENERGY: 7492000 572.4213 1828.1246 1725.2908 105.8270 -212327.2124 18273.1975 0.0000 0.0000 34502.8920 -155319.4591 299.2270 -189822.3512 -155221.7219 299.5184 2.7527 35.1247 562217.3360 -0.3847 -0.3656 LDB: ============= START OF LOAD BALANCING ============== 19485.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19485.9 LDB: =============== DONE WITH MIGRATION ================ 19485.9 LDB: ============= START OF LOAD BALANCING ============== 19486.2 LDB: Largest compute 5842 load 0.024273 is 20.4% of average load 0.119259 LDB: Average compute 0.001339 is 1.1% of average load 0.119259 LDB: TIME 19486.2 LOAD: AVG 0.119259 MAX 0.166996 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.93 MB LDB: TIME 19486.2 LOAD: AVG 0.119259 MAX 0.166996 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.004 MB LDB: TIME 19486.2 LOAD: AVG 0.119259 MAX 0.166996 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19486.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19486.2 PRESSURE: 7493000 129.632 -49.2588 -168.169 -49.2593 88.659 63.2756 -168.168 63.2762 113.451 GPRESSURE: 7493000 152.189 -36.6491 -69.5078 -21.301 147.988 71.0724 -153.987 46.4329 134.403 PRESSAVG: 7493000 33.1937 29.5432 19.4813 29.5432 -18.0774 -6.58519 19.4814 -6.58516 -1.15031 GPRESSAVG: 7493000 33.4082 29.7473 19.6075 29.3581 -18.0915 -6.75102 19.2354 -6.36019 -1.24112 TIMING: 7493000 CPU: 19484.5, 0.00260029/step Wall: 19484.5, 0.00260029/step, 1.81081 hours remaining, 212.585938 MB of memory in use. ENERGY: 7493000 618.7414 1768.5627 1738.1164 112.5892 -213073.2902 18573.0605 0.0000 0.0000 34439.6521 -155822.5679 298.6785 -190262.2199 -155727.3664 298.4291 110.5809 144.8600 560127.8541 4.6553 4.6918 PRESSURE: 7494000 -260.479 18.3853 55.7645 18.3853 -19.2858 4.80935 55.7635 4.80796 -15.7949 GPRESSURE: 7494000 -202.554 -44.677 66.0251 37.1548 4.66563 104.811 25.0071 -88.575 -1.15186 PRESSAVG: 7494000 17.3414 -19.1369 -2.72086 -19.1369 -13.6876 -12.3932 -2.72089 -12.3932 0.365276 GPRESSAVG: 7494000 17.2616 -19.0998 -2.78124 -19.3893 -13.6209 -11.8932 -2.9825 -13.0732 0.439591 TIMING: 7494000 CPU: 19487, 0.00257564/step Wall: 19487, 0.00257564/step, 1.79293 hours remaining, 212.585938 MB of memory in use. ENERGY: 7494000 595.0796 1853.0957 1734.4422 112.9688 -212536.6939 18109.7760 0.0000 0.0000 34384.3286 -155747.0030 298.1987 -190131.3316 -155659.1648 298.1820 -98.5198 -66.3468 560707.8908 1.3397 1.3601 PRESSURE: 7495000 -12.5602 56.6865 13.3605 56.6862 175.157 143.212 13.3591 143.213 27.0679 GPRESSURE: 7495000 9.32035 160.674 -16.6314 -82.934 178.756 214.601 48.2866 109.076 89.6941 PRESSAVG: 7495000 -37.0419 -29.9292 -29.8523 -29.9292 40.3895 -27.5999 -29.8522 -27.5999 -6.98117 GPRESSAVG: 7495000 -37.0041 -29.9631 -29.7278 -29.7314 40.3436 -27.732 -29.7836 -27.2169 -6.94814 TIMING: 7495000 CPU: 19489.6, 0.00257705/step Wall: 19489.6, 0.00257705/step, 1.7932 hours remaining, 212.585938 MB of memory in use. ENERGY: 7495000 566.3133 1810.4945 1729.1665 97.3379 -212708.6979 18245.8134 0.0000 0.0000 34750.6687 -155508.9036 301.3758 -190259.5723 -155415.6515 298.8220 63.2216 92.5900 560575.3981 -1.2112 -1.2029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7495000 WRITING COORDINATES TO DCD FILE MD.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 425.352 -63.4626 186.067 -63.4621 257.587 119.996 186.066 119.995 241.76 GPRESSURE: 7496000 456.505 -164.887 97.3519 -3.25653 306.184 119.435 185.192 95.9257 254.474 PRESSAVG: 7496000 16.4774 26.0277 -4.00139 26.0277 -26.7063 3.6671 -4.00141 3.66711 -0.211714 GPRESSAVG: 7496000 16.3925 25.8111 -4.08279 25.9045 -26.8586 3.8854 -3.79241 3.66342 -0.0477606 TIMING: 7496000 CPU: 19492.2, 0.00263178/step Wall: 19492.2, 0.00263178/step, 1.83055 hours remaining, 212.585938 MB of memory in use. ENERGY: 7496000 607.2701 1789.4858 1723.5197 102.8075 -212598.4750 18697.2400 0.0000 0.0000 34501.3160 -155176.8359 299.2133 -189678.1519 -155090.0462 299.6372 308.2333 339.0545 561831.4878 -3.4802 -3.5046 LDB: ============= START OF LOAD BALANCING ============== 19496.3 LDB: ============== END OF LOAD BALANCING =============== 19496.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19496.3 LDB: ============= START OF LOAD BALANCING ============== 19496.6 LDB: Largest compute 5842 load 0.024314 is 20.4% of average load 0.119228 LDB: Average compute 0.001338 is 1.1% of average load 0.119228 LDB: TIME 19496.6 LOAD: AVG 0.119228 MAX 0.168805 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.488 MB LDB: TIME 19496.6 LOAD: AVG 0.119228 MAX 0.168805 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: TIME 19496.6 LOAD: AVG 0.119228 MAX 0.168805 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: ============== END OF LOAD BALANCING =============== 19496.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19496.6 PRESSURE: 7497000 -213.705 -4.78389 -7.94373 -4.78348 -31.0259 -19.0848 -7.94341 -19.0845 41.5331 GPRESSURE: 7497000 -143.115 60.5923 67.3479 -25.0123 -16.2529 -52.8954 -60.5839 47.9979 69.5824 PRESSAVG: 7497000 30.8151 21.9814 22.7785 21.9814 -52.5208 20.5745 22.7785 20.5745 21.5357 GPRESSAVG: 7497000 30.7835 22.2905 22.9787 21.8115 -52.5464 20.617 22.6031 20.5449 21.4683 TIMING: 7497000 CPU: 19494.8, 0.00259752/step Wall: 19494.8, 0.00259752/step, 1.806 hours remaining, 212.066406 MB of memory in use. ENERGY: 7497000 590.9902 1736.4602 1734.9439 109.3374 -212336.2470 18094.6908 0.0000 0.0000 34421.9817 -155647.8428 298.5253 -190069.8245 -155550.7465 299.4621 -67.7327 -29.9286 561091.3831 -0.0567 -0.0982 PRESSURE: 7498000 -43.7302 -22.173 68.1318 -22.1732 -255.594 -46.9242 68.1332 -46.9248 -46.7503 GPRESSURE: 7498000 -31.7206 13.5334 97.8968 -25.3626 -190.575 -7.20614 38.6598 -61.4732 -22.388 PRESSAVG: 7498000 3.82898 13.5942 13.6527 13.5942 -9.41438 -19.1618 13.6527 -19.1618 22.1378 GPRESSAVG: 7498000 3.93353 13.3239 13.3616 13.8576 -9.36976 -19.8381 13.6002 -19.1544 22.0106 TIMING: 7498000 CPU: 19497.4, 0.00258603/step Wall: 19497.4, 0.00258603/step, 1.79729 hours remaining, 212.269531 MB of memory in use. ENERGY: 7498000 577.0705 1802.7771 1728.0368 102.2139 -212259.4733 18058.6129 0.0000 0.0000 34486.7014 -155504.0607 299.0866 -189990.7621 -155409.0627 298.2464 -115.3581 -81.5611 561716.6806 5.5175 5.5248 PRESSURE: 7499000 -94.0941 74.6361 -46.7809 74.6379 -36.2892 -56.321 -46.781 -56.3213 -96.9519 GPRESSURE: 7499000 -43.8792 96.6023 68.9983 29.7797 15.8538 -115.97 -158.209 -62.7255 -85.7152 PRESSAVG: 7499000 1.98712 10.3527 9.85372 10.3527 -11.5261 -16.8147 9.8537 -16.8147 11.926 GPRESSAVG: 7499000 1.91466 10.653 10.0048 10.4756 -11.5262 -16.6074 10.1178 -17.1243 12.1311 TIMING: 7499000 CPU: 19500, 0.00256609/step Wall: 19500, 0.00256609/step, 1.78272 hours remaining, 212.269531 MB of memory in use. ENERGY: 7499000 585.6034 1707.6344 1718.9987 104.0043 -212288.3624 18243.0055 0.0000 0.0000 34255.5026 -155673.6136 297.0815 -189929.1162 -155587.9624 298.2481 -75.7784 -37.9135 562854.5142 0.7956 0.8398 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 7500000 -212.762 22.799 76.0125 22.7982 -165.517 129.82 76.0124 129.82 -199.738 GPRESSURE: 7500000 -172.319 42.4017 85.5861 -30.2471 -134.072 168.655 95.0426 133.473 -176.742 PRESSAVG: 7500000 18.9042 -7.92325 26.4624 -7.92321 1.61179 -1.53108 26.4624 -1.53111 -11.5368 GPRESSAVG: 7500000 18.7865 -7.84829 26.5547 -7.77043 1.62218 -1.55483 26.2677 -1.40978 -11.2785 TIMING: 7500000 CPU: 19502.6, 0.00260275/step Wall: 19502.6, 0.00260275/step, 1.80747 hours remaining, 212.269531 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: 7500000 582.4584 1866.0191 1739.1198 97.3245 -211952.6302 17921.7596 0.0000 0.0000 34619.3328 -155126.6160 300.2368 -189745.9488 -155028.8427 298.8884 -192.6723 -161.0443 561935.3757 2.9931 3.0434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500000 LDB: ============= START OF LOAD BALANCING ============== 19506.6 LDB: ============== END OF LOAD BALANCING =============== 19506.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19506.6 LDB: ============= START OF LOAD BALANCING ============== 19506.9 LDB: Largest compute 5842 load 0.026849 is 22.5% of average load 0.119076 LDB: Average compute 0.001352 is 1.1% of average load 0.119076 LDB: TIME 19506.9 LOAD: AVG 0.119076 MAX 0.163987 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.613 MB LDB: TIME 19506.9 LOAD: AVG 0.119076 MAX 0.163987 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: TIME 19506.9 LOAD: AVG 0.119076 MAX 0.163987 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19506.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19506.9 PRESSURE: 7501000 75.6211 -97.8938 73.7647 -97.8946 -42.8705 -92.5651 73.7633 -92.5646 168.156 GPRESSURE: 7501000 103.774 -47.2641 6.22114 -73.5935 23.1759 -46.1302 84.689 -32.9331 179.63 PRESSAVG: 7501000 -0.0357437 -1.89039 1.72606 -1.89038 -5.21543 21.637 1.72607 21.637 -0.460893 GPRESSAVG: 7501000 0.0954397 -2.30459 1.65644 -1.48355 -5.41857 21.9247 1.93705 21.6974 -0.693128 TIMING: 7501000 CPU: 19505.2, 0.00258861/step Wall: 19505.2, 0.00258861/step, 1.79693 hours remaining, 211.097656 MB of memory in use. ENERGY: 7501000 571.4724 1819.1792 1740.6764 80.5994 -212270.2929 18414.5601 0.0000 0.0000 34660.5323 -154983.2732 300.5941 -189643.8054 -154899.4471 300.2489 66.9689 102.1934 561479.0334 -1.9040 -2.0054 PRESSURE: 7502000 131.167 -40.663 184.205 -40.6626 36.0575 100.93 184.206 100.93 -63.2846 GPRESSURE: 7502000 168.088 135.313 199.545 -97.1621 36.1933 98.5026 98.0418 61.2062 -3.61159 PRESSAVG: 7502000 34.487 -2.93056 34.6676 -2.93053 -14.324 -13.5932 34.6676 -13.5931 -25.304 GPRESSAVG: 7502000 34.3338 -3.02599 34.7571 -3.25389 -14.0526 -13.2094 34.3768 -13.6606 -25.2509 TIMING: 7502000 CPU: 19507.8, 0.00257419/step Wall: 19507.8, 0.00257419/step, 1.7862 hours remaining, 211.097656 MB of memory in use. ENERGY: 7502000 619.8173 1773.4654 1749.8369 111.1927 -212774.3312 18497.7367 0.0000 0.0000 34542.4859 -155479.7963 299.5704 -190022.2822 -155380.7364 299.8190 34.6467 66.8900 561714.7650 -1.7137 -1.6565 PRESSURE: 7503000 102.965 54.7179 -37.6676 54.7169 33.5637 -169.17 -37.6672 -169.171 140.571 GPRESSURE: 7503000 166.454 78.1594 33.2649 13.1676 48.5081 -135.483 -54.3848 -136.341 153.591 PRESSAVG: 7503000 21.209 -5.45158 -2.62748 -5.4516 -13.8677 -15.7283 -2.62747 -15.7284 -2.62193 GPRESSAVG: 7503000 21.3208 -5.27389 -2.66903 -5.3068 -13.7856 -16.3401 -2.33926 -15.2963 -2.85748 TIMING: 7503000 CPU: 19510.3, 0.00257714/step Wall: 19510.3, 0.00257714/step, 1.78753 hours remaining, 211.097656 MB of memory in use. ENERGY: 7503000 610.9250 1764.9567 1732.7897 92.3670 -212682.1610 18380.7180 0.0000 0.0000 34564.0579 -155536.3467 299.7574 -190100.4046 -155434.3662 298.6972 92.3667 122.8512 559930.9456 1.5731 1.5593 PRESSURE: 7504000 134.407 23.905 28.0494 23.9056 -56.3239 -153.995 28.0501 -153.994 -27.7438 GPRESSURE: 7504000 210.292 51.1715 53.3806 25.4598 -39.0682 -72.3725 12.9065 -245.306 -7.29085 PRESSAVG: 7504000 -39.9988 1.81239 1.99018 1.8124 51.196 -14.1361 1.99014 -14.1362 8.94703 GPRESSAVG: 7504000 -39.9416 2.00815 2.33619 1.77881 50.9016 -14.0032 1.75259 -14.6848 9.08562 TIMING: 7504000 CPU: 19512.9, 0.00259316/step Wall: 19512.9, 0.00259316/step, 1.79792 hours remaining, 211.097656 MB of memory in use. ENERGY: 7504000 601.9861 1797.3431 1731.4765 109.8892 -212282.2303 18183.5216 0.0000 0.0000 34678.6653 -155179.3485 300.7514 -189858.0138 -155084.7845 299.3931 16.7798 54.6443 561686.3200 6.7148 6.6819 LDB: ============= START OF LOAD BALANCING ============== 19517 LDB: ============== END OF LOAD BALANCING =============== 19517 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19517 LDB: ============= START OF LOAD BALANCING ============== 19517.2 LDB: Largest compute 5842 load 0.027420 is 23.0% of average load 0.119198 LDB: Average compute 0.001354 is 1.1% of average load 0.119198 LDB: TIME 19517.2 LOAD: AVG 0.119198 MAX 0.164173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 19517.2 LOAD: AVG 0.119198 MAX 0.164173 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.145 MB LDB: TIME 19517.2 LOAD: AVG 0.119198 MAX 0.164173 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.145 MB LDB: ============== END OF LOAD BALANCING =============== 19517.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19517.3 PRESSURE: 7505000 -22.1589 -87.3177 -35.8579 -87.3173 431.111 145.634 -35.8592 145.635 -45.4087 GPRESSURE: 7505000 -22.5665 -65.1997 -47.7584 -82.4025 508.196 98.8816 -101.757 170.669 -31.9254 PRESSAVG: 7505000 -17.1815 12.6562 2.01025 12.6562 8.11338 0.376437 2.01024 0.376462 13.6266 GPRESSAVG: 7505000 -17.109 12.7829 1.897 12.582 8.04304 0.331246 2.31078 0.495158 13.5742 TIMING: 7505000 CPU: 19515.5, 0.0026102/step Wall: 19515.5, 0.0026102/step, 1.80902 hours remaining, 211.421875 MB of memory in use. ENERGY: 7505000 581.5320 1725.4410 1748.6589 98.9475 -212357.8262 18410.8972 0.0000 0.0000 34660.9324 -155131.4172 300.5976 -189792.3496 -155039.4201 299.8965 121.1811 151.2346 561367.3114 1.5195 1.5028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7505000 WRITING COORDINATES TO DCD FILE MD.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 -76.7751 125 74.0542 125 63.3755 -16.7223 74.0553 -16.722 32.306 GPRESSURE: 7506000 -101.141 124.674 106.279 147.689 111.933 -115.435 73.1654 38.1721 121.799 PRESSAVG: 7506000 -25.0531 -23.2281 8.46516 -23.2281 -29.4218 19.6619 8.46518 19.6619 73.4187 GPRESSAVG: 7506000 -25.6 -23.6265 8.88844 -23.1253 -29.2651 19.2916 8.7026 20.0183 73.8737 TIMING: 7506000 CPU: 19518.2, 0.00261981/step Wall: 19518.2, 0.00261981/step, 1.81494 hours remaining, 211.421875 MB of memory in use. ENERGY: 7506000 575.7087 1786.3347 1731.0253 94.7186 -212390.5434 18228.5283 0.0000 0.0000 34538.8444 -155435.3834 299.5388 -189974.2278 -155344.4318 299.0889 6.3021 44.1969 562346.6814 6.3146 6.3362 PRESSURE: 7507000 122.576 -44.0692 238.594 -44.0685 -216.465 18.4876 238.595 18.4868 -8.58129 GPRESSURE: 7507000 83.2279 -67.606 252.658 -58.0903 -124.848 -34.3165 253.029 -18.4797 41.6732 PRESSAVG: 7507000 2.66353 14.5225 14.6868 14.5225 16.5352 -1.62514 14.6869 -1.62517 -0.425373 GPRESSAVG: 7507000 3.0974 14.5347 14.2562 14.9626 16.616 -1.52143 14.9132 -1.35269 -0.914875 TIMING: 7507000 CPU: 19520.8, 0.00258939/step Wall: 19520.8, 0.00258939/step, 1.79315 hours remaining, 211.421875 MB of memory in use. ENERGY: 7507000 599.0210 1775.8701 1739.5758 96.0141 -212210.1947 18155.6312 0.0000 0.0000 34458.6711 -155385.4113 298.8435 -189844.0825 -155284.1967 299.0552 -34.1567 0.0176 561683.9125 6.2578 6.2662 PRESSURE: 7508000 -409.682 -102.417 -59.1551 -102.416 -90.8238 -58.1509 -59.1556 -58.151 -212.765 GPRESSURE: 7508000 -339.001 -112.016 -74.4174 -33.9817 -115.095 -23.2532 -81.1813 -13.2835 -155.941 PRESSAVG: 7508000 14.0393 5.22733 -1.69974 5.22733 9.32271 -0.457342 -1.69975 -0.457309 -13.4796 GPRESSAVG: 7508000 13.655 4.92821 -1.30893 5.1892 9.57564 -0.459308 -1.9197 -0.912163 -13.5886 TIMING: 7508000 CPU: 19523.4, 0.00259887/step Wall: 19523.4, 0.00259887/step, 1.799 hours remaining, 211.421875 MB of memory in use. ENERGY: 7508000 611.5124 1804.8917 1761.8784 98.6274 -211801.5007 17862.0968 0.0000 0.0000 34367.7154 -155294.7786 298.0547 -189662.4941 -155197.5199 299.9544 -237.7568 -203.3456 561959.1883 3.2941 3.2140 LDB: ============= START OF LOAD BALANCING ============== 19527.4 LDB: ============== END OF LOAD BALANCING =============== 19527.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19527.4 LDB: ============= START OF LOAD BALANCING ============== 19527.7 LDB: Largest compute 5842 load 0.026801 is 22.5% of average load 0.119200 LDB: Average compute 0.001351 is 1.1% of average load 0.119200 LDB: TIME 19527.7 LOAD: AVG 0.1192 MAX 0.164672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 19527.7 LOAD: AVG 0.1192 MAX 0.164672 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.199 MB LDB: TIME 19527.7 LOAD: AVG 0.1192 MAX 0.164672 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.199 MB LDB: ============== END OF LOAD BALANCING =============== 19527.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19527.7 PRESSURE: 7509000 -92.464 -33.4716 63.7015 -33.472 -299.074 -216.542 63.7012 -216.544 -17.8644 GPRESSURE: 7509000 -44.0833 -17.2186 59.8374 -59.9729 -250.805 -282.715 98.2949 -90.296 -21.126 PRESSAVG: 7509000 -19.2517 -17.509 3.20667 -17.5089 12.9585 14.3197 3.20667 14.3197 0.575576 GPRESSAVG: 7509000 -19.2296 -17.1443 3.17167 -17.6243 12.7312 14.7077 3.28074 14.7767 0.576949 TIMING: 7509000 CPU: 19526, 0.00260484/step Wall: 19526, 0.00260484/step, 1.80241 hours remaining, 209.933594 MB of memory in use. ENERGY: 7509000 599.6581 1722.8545 1748.3124 105.0038 -211852.1339 18025.1022 0.0000 0.0000 34306.6657 -155344.5371 297.5252 -189651.2029 -155244.3612 300.2008 -136.4674 -105.3380 562246.9139 -1.9059 -1.9738 PRESSURE: 7510000 137.351 -24.3723 -215.621 -24.3733 -212.644 51.3625 -215.621 51.3626 157.171 GPRESSURE: 7510000 146.808 -28.0921 -251.233 -48.131 -167.163 -9.05355 -210.121 80.8214 197.536 PRESSAVG: 7510000 27.6181 20.1509 -6.92238 20.1509 -29.3248 16.5055 -6.92237 16.5055 2.21647 GPRESSAVG: 7510000 27.4444 19.901 -6.795 20.1381 -29.51 16.2842 -7.44336 16.4278 2.52499 TIMING: 7510000 CPU: 19528.5, 0.00257593/step Wall: 19528.5, 0.00257593/step, 1.78168 hours remaining, 209.933594 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: 7510000 564.6293 1825.5426 1731.5171 85.2292 -212263.8128 18190.3450 0.0000 0.0000 34666.9297 -155199.6199 300.6496 -189866.5496 -155106.7035 299.3157 27.2926 59.0600 562530.8438 0.1699 0.1531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7510000 WRITING COORDINATES TO DCD FILE MD.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 -352.86 22.6405 -67.426 22.6408 -39.8433 22.5993 -67.426 22.5989 -42.8888 GPRESSURE: 7511000 -373.073 -29.3677 -73.1519 45.1989 18.7059 4.62329 -53.5346 33.2305 21.4917 PRESSAVG: 7511000 -0.976825 26.3954 -9.46003 26.3954 24.6515 -14.2385 -9.46002 -14.2385 -23.1951 GPRESSAVG: 7511000 -1.22416 26.0029 -9.50354 26.2598 24.6723 -14.3358 -9.37032 -13.7478 -23.1827 TIMING: 7511000 CPU: 19531.3, 0.00279374/step Wall: 19531.3, 0.00279374/step, 1.93156 hours remaining, 209.933594 MB of memory in use. ENERGY: 7511000 620.2570 1763.8146 1725.8891 96.8299 -211821.7806 17976.1722 0.0000 0.0000 34540.0691 -155098.7485 299.5494 -189638.8177 -155004.7494 300.5164 -145.1972 -110.9585 562543.1909 0.1598 0.0885 PRESSURE: 7512000 103.135 34.3527 -29.8869 34.3533 -149.012 -92.2186 -29.8865 -92.218 140.773 GPRESSURE: 7512000 84.6631 74.9096 43.4854 -11.4459 -89.2654 -12.5056 -55.288 -145.728 197.896 PRESSAVG: 7512000 -20.0528 -11.9152 15.1701 -11.9152 23.1812 -13.336 15.1702 -13.336 -6.60756 GPRESSAVG: 7512000 -19.6824 -11.3742 15.0066 -11.7927 22.7423 -12.5513 15.8642 -13.6017 -6.6763 TIMING: 7512000 CPU: 19533.9, 0.00259022/step Wall: 19533.9, 0.00259022/step, 1.79013 hours remaining, 209.933594 MB of memory in use. ENERGY: 7512000 620.4571 1767.5266 1753.3110 106.3251 -212072.7790 18315.7267 0.0000 0.0000 34515.9632 -154993.4692 299.3403 -189509.4325 -154904.6945 300.4038 31.6320 64.4311 561607.6433 -1.1597 -1.2055 LDB: ============= START OF LOAD BALANCING ============== 19538 LDB: ============== END OF LOAD BALANCING =============== 19538 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19538 LDB: ============= START OF LOAD BALANCING ============== 19538.2 LDB: Largest compute 5842 load 0.025411 is 21.3% of average load 0.119206 LDB: Average compute 0.001349 is 1.1% of average load 0.119206 LDB: TIME 19538.2 LOAD: AVG 0.119206 MAX 0.163693 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.219 MB LDB: TIME 19538.2 LOAD: AVG 0.119206 MAX 0.163693 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.219 MB LDB: TIME 19538.2 LOAD: AVG 0.119206 MAX 0.163693 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19538.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19538.2 PRESSURE: 7513000 -162.302 -11.3584 -32.4109 -11.3581 105.299 110.484 -32.4108 110.484 54.4653 GPRESSURE: 7513000 -109.755 -18.3569 -145.753 -27.9405 129.193 127.628 63.9016 132.355 74.7238 PRESSAVG: 7513000 9.60995 6.38311 9.93719 6.3831 18.5243 14.0604 9.9372 14.0604 -15.6867 GPRESSAVG: 7513000 9.2987 6.08777 10.6127 6.38135 18.6567 13.9124 9.91538 13.3188 -15.8809 TIMING: 7513000 CPU: 19536.5, 0.00259299/step Wall: 19536.5, 0.00259299/step, 1.79133 hours remaining, 212.960938 MB of memory in use. ENERGY: 7513000 606.4673 1787.4625 1764.1930 102.7889 -212013.0068 18132.2874 0.0000 0.0000 34459.8679 -155159.9397 298.8538 -189619.8076 -155062.9913 300.5177 -0.8460 31.3873 560536.2729 4.1492 4.0248 PRESSURE: 7514000 -192.285 109.572 -39.7704 109.571 -0.882715 -11.0737 -39.7697 -11.0734 -261.455 GPRESSURE: 7514000 -166.93 138.399 -58.4563 50.8636 -37.0911 -9.69534 34.8689 -69.7584 -154.984 PRESSAVG: 7514000 -3.74045 -23.7835 -11.7397 -23.7835 2.51831 -2.97756 -11.7397 -2.97759 6.88351 GPRESSAVG: 7514000 -3.71253 -24.0273 -12.1513 -23.6743 2.32784 -3.34197 -12.0357 -2.58976 6.87852 TIMING: 7514000 CPU: 19539.1, 0.00257993/step Wall: 19539.1, 0.00257993/step, 1.78158 hours remaining, 212.960938 MB of memory in use. ENERGY: 7514000 621.4496 1724.6222 1770.9278 103.3067 -211842.6850 17963.5340 0.0000 0.0000 34310.8276 -155348.0172 297.5613 -189658.8448 -155252.4302 299.5175 -151.5411 -119.6683 561841.0516 1.8871 1.8313 PRESSURE: 7515000 -197.123 -152.905 -156.287 -152.903 -293.479 -26.1979 -156.287 -26.1985 -108.138 GPRESSURE: 7515000 -168.261 -151.882 -110.872 -195.149 -252.802 -42.7074 -71.0956 -8.88019 -83.3113 PRESSAVG: 7515000 -17.0465 9.26076 -1.77684 9.26077 10.2105 31.2126 -1.77684 31.2126 11.787 GPRESSAVG: 7515000 -16.8139 9.54167 -1.72727 8.89562 10.4978 31.6737 -1.14548 31.3944 11.5845 TIMING: 7515000 CPU: 19541.7, 0.00257317/step Wall: 19541.7, 0.00257317/step, 1.7762 hours remaining, 212.960938 MB of memory in use. ENERGY: 7515000 585.6157 1823.2144 1712.5154 101.5965 -211787.3907 17802.2472 0.0000 0.0000 34509.8897 -155252.3118 299.2877 -189762.2015 -155160.2494 299.4921 -199.5798 -168.1247 563107.5719 1.6503 1.7561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7515000 WRITING COORDINATES TO DCD FILE MD.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 76.06 66.5296 25.938 66.5289 361.424 48.9303 25.9379 48.9311 -154.35 GPRESSURE: 7516000 129.443 -64.6197 -5.03179 80.3285 344.865 51.4454 21.6262 139.972 -87.8207 PRESSAVG: 7516000 14.3063 18.1344 1.49362 18.1344 -18.0918 5.78406 1.49364 5.78402 11.8379 GPRESSAVG: 7516000 14.2472 17.7849 1.16989 18.3507 -18.3286 5.77432 1.64723 5.67847 11.9366 TIMING: 7516000 CPU: 19544.3, 0.00259531/step Wall: 19544.3, 0.00259531/step, 1.79076 hours remaining, 213.085938 MB of memory in use. ENERGY: 7516000 604.6574 1768.7878 1723.3863 101.6761 -212185.2010 18380.6225 0.0000 0.0000 34587.4181 -155018.6529 299.9600 -189606.0710 -154929.3936 299.4900 94.3780 128.8289 562948.1791 2.6841 2.6184 LDB: ============= START OF LOAD BALANCING ============== 19548.3 LDB: ============== END OF LOAD BALANCING =============== 19548.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19548.3 LDB: ============= START OF LOAD BALANCING ============== 19548.6 LDB: Largest compute 5842 load 0.025316 is 21.2% of average load 0.119208 LDB: Average compute 0.001353 is 1.1% of average load 0.119208 LDB: TIME 19548.6 LOAD: AVG 0.119208 MAX 0.161692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.902 MB LDB: TIME 19548.6 LOAD: AVG 0.119208 MAX 0.161692 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: TIME 19548.6 LOAD: AVG 0.119208 MAX 0.161692 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19548.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19548.6 PRESSURE: 7517000 88.1996 -107.488 -0.918921 -107.489 -73.2659 100.272 -0.919105 100.27 -316.588 GPRESSURE: 7517000 82.3257 -134.798 76.4041 -92.8561 -49.9035 77.8508 -70.6001 162.287 -240.99 PRESSAVG: 7517000 26.8715 6.68988 -2.63383 6.68983 25.6797 -12.5525 -2.63385 -12.5525 -45.1876 GPRESSAVG: 7517000 26.8206 7.27872 -2.65832 6.80845 25.7071 -12.507 -2.76939 -12.4578 -44.9884 TIMING: 7517000 CPU: 19546.8, 0.0025885/step Wall: 19546.8, 0.0025885/step, 1.78534 hours remaining, 210.785156 MB of memory in use. ENERGY: 7517000 597.7501 1767.1310 1744.0766 104.1022 -212450.9927 18152.9067 0.0000 0.0000 34697.5668 -155387.4594 300.9153 -190085.0262 -155287.7098 299.8942 -100.5516 -69.5227 563882.8854 2.4545 2.5131 PRESSURE: 7518000 -25.1636 27.4428 -138.37 27.4436 -222.379 -128.598 -138.371 -128.6 170.269 GPRESSURE: 7518000 -10.3843 53.3848 -107.329 27.5102 -139.522 -97.2959 -157.219 -124.078 178.6 PRESSAVG: 7518000 6.83669 -26.6239 -29.4305 -26.6238 26.8326 -20.9205 -29.4305 -20.9205 -47.0528 GPRESSAVG: 7518000 7.11269 -27.2283 -29.1899 -26.6899 26.8661 -21.0742 -29.2715 -21.0234 -47.1465 TIMING: 7518000 CPU: 19549.4, 0.00258755/step Wall: 19549.4, 0.00258755/step, 1.78397 hours remaining, 210.785156 MB of memory in use. ENERGY: 7518000 585.2952 1774.1987 1740.3911 102.2304 -212250.2348 18237.4722 0.0000 0.0000 34708.5701 -155102.0770 301.0107 -189810.6472 -155007.3049 299.6703 -25.7579 9.5646 562948.3651 -4.4611 -4.3893 PRESSURE: 7519000 -163.295 -51.5076 -90.6025 -51.5075 -107.061 -61.9623 -90.6023 -61.9606 46.5793 GPRESSURE: 7519000 -107.298 -89.5472 -94.3985 -44.5714 -58.4576 -136.62 -126.737 52.2873 46.8504 PRESSAVG: 7519000 -20.2863 -19.2736 -17.8705 -19.2737 -3.03326 -23.6256 -17.8705 -23.6256 27.9443 GPRESSAVG: 7519000 -20.0684 -19.1869 -18.1193 -19.1803 -3.33148 -23.5549 -17.7726 -24.0399 28.0261 TIMING: 7519000 CPU: 19552, 0.00257882/step Wall: 19552, 0.00257882/step, 1.77724 hours remaining, 210.785156 MB of memory in use. ENERGY: 7519000 638.5632 1767.2162 1738.7346 116.4428 -212235.6634 18181.3494 0.0000 0.0000 34492.9348 -155300.4224 299.1406 -189793.3572 -155208.4157 299.4546 -74.5920 -39.6351 560822.4399 1.5416 1.5421 PRESSURE: 7520000 -228.385 218.321 -16.9154 218.32 -251.841 -125.277 -16.9158 -125.277 -97.2847 GPRESSURE: 7520000 -211.263 220.518 10.0518 259.997 -260.266 -198.987 -166.4 -70.7203 -9.04998 PRESSAVG: 7520000 -8.7601 2.26987 3.70818 2.26986 5.29395 0.701158 3.70818 0.701175 9.38385 GPRESSAVG: 7520000 -8.86394 2.30601 4.11564 2.31872 5.43331 1.0531 3.10189 0.992667 9.26371 TIMING: 7520000 CPU: 19554.6, 0.0025748/step Wall: 19554.6, 0.0025748/step, 1.77375 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: 7520000 576.8569 1766.5152 1751.9310 103.4369 -211915.8180 17980.1045 0.0000 0.0000 34268.6764 -155468.2970 297.1957 -189736.9734 -155374.5416 298.4848 -192.5038 -160.1929 561662.6982 1.9726 1.9444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7520000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19558.6 LDB: ============== END OF LOAD BALANCING =============== 19558.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19558.6 LDB: ============= START OF LOAD BALANCING ============== 19558.9 LDB: Largest compute 5842 load 0.025289 is 21.2% of average load 0.119201 LDB: Average compute 0.001342 is 1.1% of average load 0.119201 LDB: TIME 19558.9 LOAD: AVG 0.119201 MAX 0.163499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 19558.9 LOAD: AVG 0.119201 MAX 0.163499 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 19558.9 LOAD: AVG 0.119201 MAX 0.163499 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 19558.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19558.9 PRESSURE: 7521000 50.2518 44.4247 -48.1634 44.4261 -105.486 -209.112 -48.1636 -209.112 38.8157 GPRESSURE: 7521000 30.6109 9.17873 -88.9404 -23.2145 -31.5088 -257.399 -29.7832 -140.652 90.5001 PRESSAVG: 7521000 -19.4276 -5.48821 -9.7397 -5.48818 -2.472 -19.9823 -9.73969 -19.9823 25.0877 GPRESSAVG: 7521000 -19.6225 -5.57006 -10.0186 -5.66941 -2.38324 -20.7367 -9.01796 -19.9502 25.2386 TIMING: 7521000 CPU: 19557.2, 0.00260542/step Wall: 19557.2, 0.00260542/step, 1.79412 hours remaining, 212.835938 MB of memory in use. ENERGY: 7521000 585.2711 1748.0499 1751.5132 103.6368 -212308.6929 18330.7092 0.0000 0.0000 34262.8512 -155526.6615 297.1452 -189789.5127 -155439.4940 298.6333 -5.4728 29.8674 561981.2679 1.0627 1.0776 PRESSURE: 7522000 -331.573 241.768 113.373 241.768 -329.002 -57.8098 113.372 -57.8112 -374.278 GPRESSURE: 7522000 -288.675 207.716 126.672 159.306 -251.599 20.8706 111.056 -119.542 -385.676 PRESSAVG: 7522000 1.93856 -5.62091 -1.99159 -5.62095 -2.45842 -32.8843 -1.99157 -32.8844 8.24278 GPRESSAVG: 7522000 1.58059 -5.8799 -1.97367 -5.518 -2.12136 -32.1478 -2.0462 -33.529 8.02159 TIMING: 7522000 CPU: 19559.8, 0.00257275/step Wall: 19559.8, 0.00257275/step, 1.77091 hours remaining, 213.039062 MB of memory in use. ENERGY: 7522000 616.3623 1797.6085 1739.0387 97.4412 -212039.3379 17761.4525 0.0000 0.0000 34453.6698 -155573.7650 298.8001 -190027.4348 -155474.4512 298.5097 -344.9512 -308.6499 561467.7291 2.5743 2.4936 PRESSURE: 7523000 71.9971 106.922 96.2917 106.921 21.6313 -31.079 96.2908 -31.0803 -101.05 GPRESSURE: 7523000 73.4094 106.89 131.409 180.781 61.8784 51.119 27.6353 -47.5992 -42.0861 PRESSAVG: 7523000 -17.1499 14.2102 1.06663 14.2102 13.3567 -30.7064 1.0666 -30.7064 -4.73506 GPRESSAVG: 7523000 -16.8418 14.2872 0.937675 14.0193 13.2362 -30.4312 1.37788 -30.6176 -4.83556 TIMING: 7523000 CPU: 19562.3, 0.00257718/step Wall: 19562.3, 0.00257718/step, 1.77324 hours remaining, 213.039062 MB of memory in use. ENERGY: 7523000 592.9775 1761.8669 1745.0845 106.2635 -212347.4344 18360.0587 0.0000 0.0000 34475.2898 -155305.8935 298.9876 -189781.1833 -155207.8153 298.9817 -2.4739 31.0672 564793.7585 -2.8428 -2.8137 PRESSURE: 7524000 -529.335 18.4618 -118.424 18.4615 -230.856 117.373 -118.425 117.373 -283.468 GPRESSURE: 7524000 -469.732 3.05766 -96.8503 91.5235 -243.292 154.384 -105.97 40.3552 -218.718 PRESSAVG: 7524000 -15.1956 -0.955471 -25.7281 -0.955467 29.9846 8.25462 -25.7281 8.25467 -7.35588 GPRESSAVG: 7524000 -15.3251 -0.701522 -26.0417 -0.704633 30.0152 7.99412 -25.8638 8.45508 -7.29869 TIMING: 7524000 CPU: 19564.9, 0.00257526/step Wall: 19564.9, 0.00257526/step, 1.7712 hours remaining, 213.039062 MB of memory in use. ENERGY: 7524000 596.7209 1785.5368 1750.2811 92.0472 -211961.8500 17714.6808 0.0000 0.0000 34635.9314 -155386.6518 300.3808 -190022.5831 -155298.3270 298.7243 -347.8861 -310.5807 563251.5308 2.4777 2.4638 LDB: ============= START OF LOAD BALANCING ============== 19569 LDB: ============== END OF LOAD BALANCING =============== 19569 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19569 LDB: ============= START OF LOAD BALANCING ============== 19569.2 LDB: Largest compute 5842 load 0.026509 is 22.2% of average load 0.119290 LDB: Average compute 0.001350 is 1.1% of average load 0.119290 LDB: TIME 19569.2 LOAD: AVG 0.11929 MAX 0.162392 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 19569.2 LOAD: AVG 0.11929 MAX 0.162392 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: TIME 19569.2 LOAD: AVG 0.11929 MAX 0.162392 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19569.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19569.2 PRESSURE: 7525000 -112.906 62.7448 68.1025 62.7453 -4.97288 97.6848 68.1035 97.6857 -45.5271 GPRESSURE: 7525000 -54.7802 91.2685 -22.1975 32.9192 -8.25207 84.2666 117.913 28.9218 13.3156 PRESSAVG: 7525000 -30.8 10.3291 11.5612 10.3291 9.22436 24.3909 11.5612 24.3909 36.1974 GPRESSAVG: 7525000 -30.8419 10.7129 11.7979 9.8696 8.96218 24.2919 11.2768 24.1969 36.1722 TIMING: 7525000 CPU: 19567.5, 0.00258254/step Wall: 19567.5, 0.00258254/step, 1.7755 hours remaining, 212.699219 MB of memory in use. ENERGY: 7525000 588.2247 1737.2675 1747.3025 103.6465 -212376.3821 18339.4312 0.0000 0.0000 34483.0479 -155377.4617 299.0549 -189860.5096 -155282.9242 299.2698 -54.4687 -16.5722 563429.3974 4.8739 4.7642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7525000 WRITING COORDINATES TO DCD FILE MD.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 184.177 20.6143 -113.774 20.6148 -303.8 112.477 -113.774 112.477 8.52463 GPRESSURE: 7526000 190.059 4.80467 -126.043 26.1797 -207.212 93.2017 -118.905 56.7738 4.25317 PRESSAVG: 7526000 -24.7913 14.2093 -18.7296 14.2093 -3.84379 6.49035 -18.7296 6.49035 44.2008 GPRESSAVG: 7526000 -24.7563 13.8266 -18.7573 14.5981 -3.86702 6.5706 -18.6216 6.34928 44.2702 TIMING: 7526000 CPU: 19570.1, 0.0026238/step Wall: 19570.1, 0.0026238/step, 1.80314 hours remaining, 212.699219 MB of memory in use. ENERGY: 7526000 583.7798 1783.5976 1748.0320 107.4174 -212325.1852 18309.6556 0.0000 0.0000 34624.9675 -155167.7353 300.2857 -189792.7028 -155067.5483 299.4491 -37.0326 -4.2998 563220.7097 5.1886 5.2156 PRESSURE: 7527000 96.0515 40.2882 37.438 40.2899 -20.1032 149.642 37.4368 149.642 -6.13301 GPRESSURE: 7527000 147.491 56.2623 74.499 99.8334 16.637 104.553 64.7861 150.633 -3.79001 PRESSAVG: 7527000 11.2293 -20.3842 15.3744 -20.3842 -5.00108 -8.59759 15.3744 -8.59762 -3.03302 GPRESSAVG: 7527000 11.4175 -20.5277 15.3872 -20.3597 -4.92073 -8.91386 15.4763 -8.2269 -2.97963 TIMING: 7527000 CPU: 19572.7, 0.00257272/step Wall: 19572.7, 0.00257272/step, 1.76732 hours remaining, 212.699219 MB of memory in use. ENERGY: 7527000 577.4017 1805.7700 1752.4768 91.6247 -212047.7253 18139.1256 0.0000 0.0000 34361.6471 -155319.6795 298.0020 -189681.3266 -155226.8633 299.7516 23.2718 53.4458 562108.1819 1.0651 1.1724 PRESSURE: 7528000 -142.162 -70.3792 31.1431 -70.3791 -248.661 28.2108 31.1437 28.2102 -88.8155 GPRESSURE: 7528000 -91.801 -14.2598 75.9363 -100.718 -209.036 31.1898 -23.2778 12.6542 -65.2181 PRESSAVG: 7528000 23.3974 10.598 11.043 10.598 -9.14686 -7.61146 11.043 -7.61142 -6.60582 GPRESSAVG: 7528000 23.6016 10.8355 10.9221 10.7547 -9.19185 -7.38995 10.9698 -8.0291 -6.5207 TIMING: 7528000 CPU: 19575.3, 0.00257627/step Wall: 19575.3, 0.00257627/step, 1.76904 hours remaining, 212.699219 MB of memory in use. ENERGY: 7528000 632.5343 1801.0998 1751.0054 106.6231 -212146.0602 18107.8582 0.0000 0.0000 34668.4059 -155078.5335 300.6624 -189746.9394 -154980.1093 299.4621 -159.8794 -122.0184 562677.9849 2.5483 2.6297 LDB: ============= START OF LOAD BALANCING ============== 19579.3 LDB: ============== END OF LOAD BALANCING =============== 19579.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19579.3 LDB: ============= START OF LOAD BALANCING ============== 19579.6 LDB: Largest compute 5842 load 0.025702 is 21.6% of average load 0.119187 LDB: Average compute 0.001347 is 1.1% of average load 0.119187 LDB: TIME 19579.6 LOAD: AVG 0.119187 MAX 0.163213 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.973 MB LDB: TIME 19579.6 LOAD: AVG 0.119187 MAX 0.163213 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.973 MB LDB: TIME 19579.6 LOAD: AVG 0.119187 MAX 0.163213 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19579.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19579.6 PRESSURE: 7529000 78.2808 161.954 -1.93343 161.953 -57.3366 116.357 -1.93393 116.359 143.041 GPRESSURE: 7529000 72.9973 183.253 46.6435 181.761 1.84163 151.015 -25.7132 69.64 187.679 PRESSAVG: 7529000 33.212 33.293 -7.43933 33.293 -16.0786 3.55988 -7.43934 3.55987 -9.39985 GPRESSAVG: 7529000 33.3541 33.2382 -7.43181 33.1556 -16.1479 3.50335 -6.92885 3.86027 -9.73596 TIMING: 7529000 CPU: 19577.9, 0.00258569/step Wall: 19577.9, 0.00258569/step, 1.77479 hours remaining, 212.187500 MB of memory in use. ENERGY: 7529000 595.0853 1804.9359 1756.9300 106.1131 -212071.3297 18252.3603 0.0000 0.0000 34370.3514 -155185.5537 298.0775 -189555.9051 -155093.1673 299.8195 54.6616 87.5061 560746.2253 2.5778 2.4901 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7530000 WRITING COORDINATES TO RESTART FILE AT STEP 7530000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7530000 -205.504 15.5556 -32.0611 15.5569 -56.7374 36.2664 -32.0599 36.2669 -269.154 GPRESSURE: 7530000 -205.959 59.7431 -71.1303 -15.8031 1.55404 18.0434 -18.8756 1.86469 -226.629 PRESSAVG: 7530000 -4.07241 10.6096 20.2171 10.6096 8.36647 -0.743637 20.2171 -0.743663 3.60595 GPRESSAVG: 7530000 -4.04702 10.7852 20.3457 10.4398 8.20836 -0.436065 20.309 -1.16853 3.86992 TIMING: 7530000 CPU: 19580.5, 0.00261739/step Wall: 19580.5, 0.00261739/step, 1.79582 hours remaining, 212.257812 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: 7530000 612.2670 1776.4689 1752.9252 101.3349 -212445.8461 18174.2092 0.0000 0.0000 34591.7045 -155436.9365 299.9972 -190028.6409 -155342.0324 299.7200 -177.1316 -143.6781 561831.5330 2.6333 2.6771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7530000 WRITING VELOCITIES TO RESTART FILE AT STEP 7530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7531000 -102.565 -7.14887 141.876 -7.14872 59.7842 -33.2288 141.876 -33.2309 -40.4218 GPRESSURE: 7531000 -78.2053 29.594 121.208 -17.7895 103.196 -103.266 104.327 18.8853 -4.94088 PRESSAVG: 7531000 -25.4369 -1.06722 -11.2951 -1.06722 17.7816 3.24302 -11.2951 3.24303 -4.4165 GPRESSAVG: 7531000 -25.7575 -1.67684 -11.7417 -0.756597 18.133 3.01012 -11.7282 3.38475 -4.61268 TIMING: 7531000 CPU: 19583.1, 0.00258458/step Wall: 19583.1, 0.00258458/step, 1.77259 hours remaining, 212.257812 MB of memory in use. ENERGY: 7531000 570.4555 1796.5457 1741.4437 101.6736 -212095.8485 18016.2743 0.0000 0.0000 34626.9021 -155242.5537 300.3025 -189869.4558 -155152.6416 299.5361 -27.7342 6.6833 561044.6237 -4.0239 -4.0791 PRESSURE: 7532000 -336.837 -50.2612 88.1923 -50.2617 -247.604 -14.4759 88.1926 -14.4774 -268.545 GPRESSURE: 7532000 -328.311 -103.001 43.3994 -24.0401 -196.362 -4.99595 68.7787 -28.1591 -220.139 PRESSAVG: 7532000 2.54634 -15.3134 -18.5168 -15.3134 27.0711 -11.9856 -18.5169 -11.9856 -9.33934 GPRESSAVG: 7532000 2.98378 -14.9363 -18.4611 -15.7449 26.6284 -12.1577 -18.4355 -11.9593 -9.43849 TIMING: 7532000 CPU: 19585.7, 0.0025977/step Wall: 19585.7, 0.0025977/step, 1.78087 hours remaining, 212.257812 MB of memory in use. ENERGY: 7532000 607.0064 1728.2684 1730.6876 98.8846 -211695.4361 17764.5785 0.0000 0.0000 34477.4414 -155288.5692 299.0063 -189766.0106 -155189.3055 299.4780 -284.3288 -248.2703 563019.1330 6.7594 6.7246 LDB: ============= START OF LOAD BALANCING ============== 19589.7 LDB: ============== END OF LOAD BALANCING =============== 19589.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19589.7 LDB: ============= START OF LOAD BALANCING ============== 19590 LDB: Largest compute 5842 load 0.026505 is 22.3% of average load 0.119098 LDB: Average compute 0.001351 is 1.1% of average load 0.119098 LDB: TIME 19590 LOAD: AVG 0.119098 MAX 0.165356 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.25 MB LDB: TIME 19590 LOAD: AVG 0.119098 MAX 0.165356 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.273 MB LDB: TIME 19590 LOAD: AVG 0.119098 MAX 0.165356 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.273 MB LDB: ============== END OF LOAD BALANCING =============== 19590 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19590 PRESSURE: 7533000 37.7384 -44.1321 11.934 -44.1318 13.2916 -21.205 11.9329 -21.2053 51.3875 GPRESSURE: 7533000 -12.9903 -67.9616 67.9667 -92.7889 110.276 -60.3097 -2.78378 -2.41335 104.241 PRESSAVG: 7533000 16.2728 3.58129 8.74632 3.58129 -6.91977 -0.650035 8.74631 -0.650095 -0.117811 GPRESSAVG: 7533000 16.0007 3.77671 8.6117 3.25532 -7.02618 -0.678554 9.04534 -0.488496 -0.0904607 TIMING: 7533000 CPU: 19588.3, 0.00259901/step Wall: 19588.3, 0.00259901/step, 1.78105 hours remaining, 212.316406 MB of memory in use. ENERGY: 7533000 620.6315 1768.0327 1748.4189 93.9108 -212519.4727 18433.5540 0.0000 0.0000 34497.2565 -155357.6683 299.1781 -189854.9247 -155271.5966 299.5618 34.1392 67.1755 563695.3257 3.0784 2.9614 PRESSURE: 7534000 -105.894 -151.176 -28.4098 -151.176 -132.474 -127.85 -28.4106 -127.851 -96.1419 GPRESSURE: 7534000 -30.4078 -83.5933 15.9563 -120.949 -131.969 -144.843 -62.6596 -134.882 -71.1397 PRESSAVG: 7534000 -1.23093 -8.46389 -36.713 -8.4639 -19.861 -6.577 -36.713 -6.57703 1.66493 GPRESSAVG: 7534000 -1.25631 -8.5302 -36.5967 -8.21588 -19.6563 -6.39327 -37.401 -6.74551 1.63773 TIMING: 7534000 CPU: 19590.9, 0.00259643/step Wall: 19590.9, 0.00259643/step, 1.77856 hours remaining, 212.519531 MB of memory in use. ENERGY: 7534000 637.9691 1759.9044 1773.9429 107.1475 -212472.0485 18193.4600 0.0000 0.0000 34336.2016 -155663.4230 297.7813 -189999.6246 -155571.4036 299.1806 -111.5034 -77.8387 561444.2020 -6.4757 -6.4250 PRESSURE: 7535000 140.588 34.0991 -14.0765 34.0994 -287.276 -23.1716 -14.0757 -23.1714 -101.263 GPRESSURE: 7535000 134.333 48.1045 -16.3414 -69.6584 -238.797 -46.7553 99.8021 -23.6949 -50.475 PRESSAVG: 7535000 22.42 -24.5234 1.0554 -24.5234 -12.82 1.21377 1.05542 1.21376 7.28851 GPRESSAVG: 7535000 22.3786 -24.8964 0.977793 -24.4398 -12.4914 1.44785 1.87379 1.3622 7.16725 TIMING: 7535000 CPU: 19593.4, 0.00258317/step Wall: 19593.4, 0.00258317/step, 1.76875 hours remaining, 212.519531 MB of memory in use. ENERGY: 7535000 634.4864 1810.1452 1733.9681 101.7203 -212822.2102 18262.0326 0.0000 0.0000 34479.5667 -155800.2910 299.0247 -190279.8578 -155712.2170 298.2338 -82.6504 -51.6462 562089.1422 5.6295 5.6848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7535000 WRITING COORDINATES TO DCD FILE MD.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 389.972 -58.4726 -5.27613 -58.4728 232.455 -4.25712 -5.27642 -4.25771 184.226 GPRESSURE: 7536000 483.687 -68.3627 10.54 -57.277 256.51 11.7406 -28.2724 112.891 168.63 PRESSAVG: 7536000 -0.214214 26.9832 1.97522 26.9832 -1.57118 -18.3981 1.97522 -18.3981 1.49976 GPRESSAVG: 7536000 -0.444365 27.1238 2.23171 27.0158 -1.84941 -18.2424 1.87651 -18.4149 1.76026 TIMING: 7536000 CPU: 19596, 0.00258928/step Wall: 19596, 0.00258928/step, 1.77222 hours remaining, 212.519531 MB of memory in use. ENERGY: 7536000 627.5164 1837.2072 1722.0326 89.1235 -212691.8279 18641.7070 0.0000 0.0000 34380.4406 -155393.8006 298.1650 -189774.2412 -155304.0294 298.9548 268.8842 302.9427 559897.4013 -0.0952 -0.1778 LDB: ============= START OF LOAD BALANCING ============== 19600.1 LDB: ============== END OF LOAD BALANCING =============== 19600.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19600.1 LDB: ============= START OF LOAD BALANCING ============== 19600.3 LDB: Largest compute 5842 load 0.026735 is 22.4% of average load 0.119160 LDB: Average compute 0.001356 is 1.1% of average load 0.119160 LDB: TIME 19600.3 LOAD: AVG 0.11916 MAX 0.166527 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.527 MB LDB: TIME 19600.3 LOAD: AVG 0.11916 MAX 0.166527 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: TIME 19600.3 LOAD: AVG 0.11916 MAX 0.166527 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19600.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19600.3 PRESSURE: 7537000 -246.218 -141.885 27.3863 -141.884 -35.2408 105.44 27.3862 105.441 73.1149 GPRESSURE: 7537000 -186.616 -77.0649 -82.3029 -123.154 -37.4179 108.876 42.1763 171.316 121.151 PRESSAVG: 7537000 5.66894 4.12566 26.3246 4.12568 5.4717 -0.653528 26.3246 -0.653536 0.593375 GPRESSAVG: 7537000 5.96452 3.88409 25.9886 4.43438 5.36061 -0.857383 26.3908 -1.05094 0.48834 TIMING: 7537000 CPU: 19598.6, 0.00259452/step Wall: 19598.6, 0.00259452/step, 1.77508 hours remaining, 211.355469 MB of memory in use. ENERGY: 7537000 620.7847 1759.4624 1749.5884 93.9222 -212315.1570 18333.4202 0.0000 0.0000 34596.8987 -155161.0806 300.0422 -189757.9793 -155064.9149 299.5937 -69.4479 -34.2942 562150.1624 3.9113 3.9378 PRESSURE: 7538000 172.511 111.439 -191.437 111.44 203.925 193.523 -191.438 193.524 -2.31633 GPRESSURE: 7538000 229.466 106.326 -188.855 124.546 281.629 187.838 -175.354 194.867 -37.0147 PRESSAVG: 7538000 22.0176 3.80807 3.9864 3.80803 -22.6723 19.0499 3.98639 19.0499 1.18248 GPRESSAVG: 7538000 21.6991 3.85618 4.16332 3.57777 -22.4718 19.0821 3.8452 19.0671 1.39643 TIMING: 7538000 CPU: 19601.2, 0.00257257/step Wall: 19601.2, 0.00257257/step, 1.75935 hours remaining, 211.554688 MB of memory in use. ENERGY: 7538000 595.9382 1789.9889 1778.8093 108.6929 -212339.0600 18479.2012 0.0000 0.0000 34326.8866 -155259.5428 297.7006 -189586.4294 -155163.5847 300.0663 124.7066 158.0267 560453.2521 0.1759 0.2079 PRESSURE: 7539000 -72.3239 31.9869 12.5119 31.9856 -176.299 -38.1232 12.5137 -38.1233 -44.7087 GPRESSURE: 7539000 -51.7459 32.9471 64.7555 7.98301 -85.7639 20.156 42.5741 -113.403 -54.0227 PRESSAVG: 7539000 11.6007 12.7031 4.9982 12.7031 -29.3686 9.32224 4.99824 9.32226 1.91756 GPRESSAVG: 7539000 11.4169 12.6084 4.72374 12.3769 -29.1887 9.15464 4.95827 9.1759 1.91012 TIMING: 7539000 CPU: 19603.8, 0.00257801/step Wall: 19603.8, 0.00257801/step, 1.76236 hours remaining, 211.554688 MB of memory in use. ENERGY: 7539000 617.4189 1753.7902 1753.8067 101.0403 -212066.7477 18160.0444 0.0000 0.0000 34639.3330 -155041.3142 300.4103 -189680.6472 -154945.0300 299.9190 -97.7772 -63.8442 564237.8940 -5.2834 -5.2872 PRESSURE: 7540000 -95.0203 15.5339 131.344 15.5339 -76.7109 -291.601 131.345 -291.6 -152.462 GPRESSURE: 7540000 -61.8266 5.02783 143.669 -27.3803 -21.8268 -283.919 95.4306 -310.969 -166.637 PRESSAVG: 7540000 16.8818 15.1052 11.0725 15.1052 -9.49991 10.5004 11.0725 10.5004 12.487 GPRESSAVG: 7540000 16.9367 15.1329 11.1965 15.0372 -9.38857 10.3092 11.1419 10.8999 12.2219 TIMING: 7540000 CPU: 19606.3, 0.00257744/step Wall: 19606.3, 0.00257744/step, 1.76125 hours remaining, 211.554688 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: 7540000 600.0160 1835.3391 1780.2745 92.0937 -211902.9928 17950.3574 0.0000 0.0000 34568.1764 -155076.7358 299.7932 -189644.9122 -154981.9459 299.9914 -108.0645 -83.4302 562751.5410 6.6229 6.5900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7540000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19610.4 LDB: ============== END OF LOAD BALANCING =============== 19610.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19610.5 LDB: ============= START OF LOAD BALANCING ============== 19610.7 LDB: Largest compute 5842 load 0.026925 is 22.6% of average load 0.119107 LDB: Average compute 0.001347 is 1.1% of average load 0.119107 LDB: TIME 19610.7 LOAD: AVG 0.119107 MAX 0.166762 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.926 MB LDB: TIME 19610.7 LOAD: AVG 0.119107 MAX 0.166762 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.926 MB LDB: TIME 19610.7 LOAD: AVG 0.119107 MAX 0.166762 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.926 MB LDB: ============== END OF LOAD BALANCING =============== 19610.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19610.7 PRESSURE: 7541000 35.9498 -26.7889 -104.131 -26.7896 93.9003 -72.8312 -104.131 -72.8317 -175.716 GPRESSURE: 7541000 69.9875 -30.1856 -100.991 17.5582 145.849 -120.669 -57.2542 -45.0405 -166.23 PRESSAVG: 7541000 44.3885 15.123 4.89167 15.123 -66.7114 -22.8661 4.89164 -22.8661 13.3515 GPRESSAVG: 7541000 44.1916 14.9754 5.05932 15.5373 -66.5648 -23.1226 4.72404 -22.8865 13.7065 TIMING: 7541000 CPU: 19609, 0.00265358/step Wall: 19609, 0.00265358/step, 1.81254 hours remaining, 214.753906 MB of memory in use. ENERGY: 7541000 579.4352 1760.0826 1785.1391 100.0058 -212300.2462 18314.4351 0.0000 0.0000 34545.8451 -155215.3034 299.5995 -189761.1485 -155127.1971 299.8630 -15.2886 16.5354 562061.7455 -2.9905 -2.8889 PRESSURE: 7542000 196.963 -46.4898 107.544 -46.4908 -187.582 -44.4634 107.544 -44.4648 -93.3343 GPRESSURE: 7542000 111.677 -26.9928 17.0784 -58.7073 -132.074 -28.5842 202.866 -20.8044 24.1137 PRESSAVG: 7542000 26.6101 24.9436 -20.5308 24.9436 7.631 -0.884428 -20.5308 -0.884464 -28.2129 GPRESSAVG: 7542000 26.533 24.4965 -20.813 25.2007 7.74718 -0.527553 -20.2832 -1.42162 -28.4592 TIMING: 7542000 CPU: 19611.6, 0.00257293/step Wall: 19611.6, 0.00257293/step, 1.75674 hours remaining, 214.824219 MB of memory in use. ENERGY: 7542000 562.9833 1789.8066 1776.3934 105.9608 -212437.4898 18322.9020 0.0000 0.0000 34497.8482 -155381.5954 299.1832 -189879.4436 -155291.5729 299.1557 -27.9846 1.2388 562149.1990 2.0094 1.9403 PRESSURE: 7543000 -74.0576 67.5565 70.5599 67.5569 -120.605 69.2808 70.56 69.2811 -91.1508 GPRESSURE: 7543000 -7.89996 109.367 59.6218 5.80157 -130.826 60.2573 47.4385 59.7963 -50.6619 PRESSAVG: 7543000 32.0439 6.85809 -11.2704 6.85808 -3.5677 9.84205 -11.2704 9.84205 -26.1987 GPRESSAVG: 7543000 32.046 6.81954 -11.7323 6.641 -3.63924 9.6073 -11.3696 9.90178 -26.0511 TIMING: 7543000 CPU: 19614.1, 0.00257016/step Wall: 19614.1, 0.00257016/step, 1.75413 hours remaining, 214.824219 MB of memory in use. ENERGY: 7543000 652.1381 1772.2220 1765.7336 99.2443 -212081.5452 18177.7779 0.0000 0.0000 34672.8522 -154941.5770 300.7010 -189614.4293 -154849.2131 299.7800 -95.2713 -63.1292 563089.6988 0.7592 0.7852 PRESSURE: 7544000 65.6519 60.9403 -111.119 60.9405 216.277 98.2041 -111.119 98.2029 92.9296 GPRESSURE: 7544000 154.261 5.79204 -87.5977 77.7581 229.513 14.8002 -127.057 126.236 84.7744 PRESSAVG: 7544000 -6.33757 12.1823 -1.81989 12.1823 10.5458 -13.3145 -1.81989 -13.3145 10.401 GPRESSAVG: 7544000 -6.51366 12.2614 -1.35621 12.3645 10.5159 -13.468 -1.767 -13.4144 10.2103 TIMING: 7544000 CPU: 19616.7, 0.0025696/step Wall: 19616.7, 0.0025696/step, 1.75304 hours remaining, 214.824219 MB of memory in use. ENERGY: 7544000 604.3307 1820.6873 1767.6235 111.4459 -212548.9728 18424.2644 0.0000 0.0000 34298.3845 -155522.2366 297.4534 -189820.6210 -155436.6054 299.7704 124.9527 156.1829 561474.0017 4.8697 4.7375 LDB: ============= START OF LOAD BALANCING ============== 19620.8 LDB: ============== END OF LOAD BALANCING =============== 19620.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19620.8 LDB: ============= START OF LOAD BALANCING ============== 19621 LDB: Largest compute 5842 load 0.026577 is 22.3% of average load 0.119107 LDB: Average compute 0.001347 is 1.1% of average load 0.119107 LDB: TIME 19621 LOAD: AVG 0.119107 MAX 0.167203 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.25 MB LDB: TIME 19621 LOAD: AVG 0.119107 MAX 0.167203 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: TIME 19621 LOAD: AVG 0.119107 MAX 0.167203 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: ============== END OF LOAD BALANCING =============== 19621 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19621 PRESSURE: 7545000 30.824 8.24389 -40.8707 8.24397 -65.7543 106.462 -40.8718 106.461 -95.5957 GPRESSURE: 7545000 19.3527 -32.625 -27.004 -65.2987 1.18322 179.038 -28.2706 52.0555 -59.7133 PRESSAVG: 7545000 8.70594 -2.79034 -11.3662 -2.79032 16.8478 -13.872 -11.3662 -13.872 -26.6262 GPRESSAVG: 7545000 8.58062 -2.72297 -11.3649 -2.52334 16.8529 -14.01 -10.9546 -13.5963 -26.4025 TIMING: 7545000 CPU: 19619.3, 0.00258815/step Wall: 19619.3, 0.00258815/step, 1.76497 hours remaining, 212.066406 MB of memory in use. ENERGY: 7545000 602.7749 1836.6194 1757.8777 101.6327 -212328.3820 18311.7414 0.0000 0.0000 34405.7658 -155311.9701 298.3846 -189717.7359 -155217.7859 298.9600 -43.5087 -13.0591 562383.5685 -0.3575 -0.3230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7545000 WRITING COORDINATES TO DCD FILE MD.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 -237.582 -172.089 11.4723 -172.09 -20.1018 97.0113 11.4725 97.0108 -146.716 GPRESSURE: 7546000 -179.918 -179.458 -38.7153 -199.073 19.4677 51.0105 -20.3759 81.9092 -152.761 PRESSAVG: 7546000 -3.59531 -21.0388 -15.1037 -21.0387 0.0762943 1.67663 -15.1038 1.67662 -2.53906 GPRESSAVG: 7546000 -3.53787 -20.2963 -14.9121 -21.3014 0.368634 1.84211 -15.4583 1.43699 -2.81541 TIMING: 7546000 CPU: 19621.9, 0.00262369/step Wall: 19621.9, 0.00262369/step, 1.78848 hours remaining, 212.390625 MB of memory in use. ENERGY: 7546000 584.3837 1799.5154 1739.4979 99.6114 -211938.2747 17932.1962 0.0000 0.0000 34640.7789 -155142.2911 300.4228 -189783.0700 -155048.0581 299.7510 -134.7998 -104.4041 563339.7141 -2.0194 -1.9949 PRESSURE: 7547000 -114.556 -76.699 14.289 -76.6994 181.203 -39.9666 14.2884 -39.9658 -215.315 GPRESSURE: 7547000 -72.681 -74.1442 77.3346 -24.3665 192.489 -34.8432 9.30302 -30.858 -177.425 PRESSAVG: 7547000 3.47347 17.5698 16.5417 17.5697 8.84948 9.03998 16.5417 9.04 -26.7474 GPRESSAVG: 7547000 3.46772 17.523 16.4372 17.7653 8.75972 9.1122 16.6941 9.18457 -26.7037 TIMING: 7547000 CPU: 19624.5, 0.00256935/step Wall: 19624.5, 0.00256936/step, 1.75073 hours remaining, 212.390625 MB of memory in use. ENERGY: 7547000 610.6572 1770.1436 1751.2053 107.4354 -212049.1129 18254.9554 0.0000 0.0000 34541.0020 -155013.7140 299.5575 -189554.7160 -154919.1855 300.2168 -49.5561 -19.2054 562608.1494 -4.8081 -4.8254 PRESSURE: 7548000 69.417 88.6053 31.6712 88.6041 216.365 -105.267 31.6716 -105.267 -118.483 GPRESSURE: 7548000 116.852 39.2732 -39.1076 75.1134 250.388 -117.476 76.2722 -116.965 -97.0931 PRESSAVG: 7548000 -10.1094 19.8678 39.1669 19.8678 18.2333 7.48741 39.1669 7.48742 -6.21087 GPRESSAVG: 7548000 -9.85829 19.7602 38.9735 19.7205 18.2053 7.55593 39.2109 7.62101 -6.15707 TIMING: 7548000 CPU: 19627.1, 0.00257656/step Wall: 19627.1, 0.00257656/step, 1.75493 hours remaining, 212.390625 MB of memory in use. ENERGY: 7548000 579.7877 1802.3465 1742.2959 91.7505 -212154.4270 18336.9311 0.0000 0.0000 34538.2275 -155063.0879 299.5334 -189601.3154 -154965.7768 300.5699 55.7664 90.0488 560932.9459 0.6377 0.7300 LDB: ============= START OF LOAD BALANCING ============== 19631.1 LDB: ============== END OF LOAD BALANCING =============== 19631.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19631.1 LDB: ============= START OF LOAD BALANCING ============== 19631.4 LDB: Largest compute 5842 load 0.026469 is 22.2% of average load 0.119230 LDB: Average compute 0.001345 is 1.1% of average load 0.119230 LDB: TIME 19631.4 LOAD: AVG 0.11923 MAX 0.163978 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 19631.4 LOAD: AVG 0.11923 MAX 0.163978 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 19631.4 LOAD: AVG 0.11923 MAX 0.163978 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: ============== END OF LOAD BALANCING =============== 19631.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19631.4 PRESSURE: 7549000 -253.164 95.1873 -27.1077 95.187 -94.4373 -77.1685 -27.1074 -77.1678 -13.3815 GPRESSURE: 7549000 -178.123 95.7123 29.6763 81.5796 -61.8244 -80.756 -49.3659 -105.384 2.68583 PRESSAVG: 7549000 -24.7774 24.2264 6.91491 24.2264 11.2628 -17.4877 6.91489 -17.4878 17.4811 GPRESSAVG: 7549000 -24.8868 24.1342 7.47557 24.2659 11.4357 -17.6354 6.58839 -17.8356 17.4938 TIMING: 7549000 CPU: 19629.7, 0.0025888/step Wall: 19629.7, 0.0025888/step, 1.76254 hours remaining, 211.156250 MB of memory in use. ENERGY: 7549000 601.8633 1806.4084 1750.6146 109.5852 -211949.1044 17977.3925 0.0000 0.0000 34665.4194 -155037.8210 300.6365 -189703.2404 -154943.6948 300.1130 -120.3275 -79.0872 562854.2234 1.3222 1.3475 PRESSURE: 7550000 9.10644 -159.819 -43.6524 -159.819 -54.1768 51.2514 -43.652 51.2525 -14.2411 GPRESSURE: 7550000 38.7894 -128.048 -39.9704 -156.102 -33.3439 22.6475 -25.8757 85.0916 24.7288 PRESSAVG: 7550000 -11.8048 -17.5359 -6.04687 -17.5359 8.80699 6.17022 -6.04692 6.17019 31.1744 GPRESSAVG: 7550000 -11.8108 -17.5596 -6.32193 -17.6097 8.70439 6.2519 -5.68214 5.97553 31.2364 TIMING: 7550000 CPU: 19632.2, 0.00257834/step Wall: 19632.2, 0.00257834/step, 1.7547 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: 7550000 607.2598 1737.8951 1768.0165 101.0912 -212130.6263 18055.5645 0.0000 0.0000 34607.4840 -155253.3152 300.1340 -189860.7993 -155150.3022 299.6220 -19.7705 10.0581 560345.1156 9.3922 9.3766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7550000 WRITING COORDINATES TO DCD FILE MD.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 337.784 -89.9796 67.2857 -89.9806 -189.899 24.6697 67.2857 24.6703 23.2906 GPRESSURE: 7551000 330.9 -184.238 183.607 54.7453 -106.138 47.5756 -47.622 -9.42758 48.7755 PRESSAVG: 7551000 31.6887 6.51526 -4.89475 6.51523 -43.7252 -9.66775 -4.89476 -9.66774 24.3447 GPRESSAVG: 7551000 31.4565 6.76238 -4.89665 6.43914 -43.5671 -9.75954 -5.03861 -9.35175 24.264 TIMING: 7551000 CPU: 19634.8, 0.00259354/step Wall: 19634.8, 0.00259354/step, 1.76433 hours remaining, 211.281250 MB of memory in use. ENERGY: 7551000 567.5919 1804.5185 1769.7800 99.3408 -212555.2044 18343.2856 0.0000 0.0000 34692.3973 -155278.2901 300.8705 -189970.6875 -155190.6545 299.9270 57.0583 91.1793 560136.9306 4.1028 4.0511 PRESSURE: 7552000 -110.774 136 -40.4924 136 -17.2336 20.2743 -40.4922 20.2743 -144.799 GPRESSURE: 7552000 -122.362 146.279 -43.7351 118.998 -10.9388 7.65043 21.3657 12.2037 -23.1141 PRESSAVG: 7552000 19.419 14.1462 -3.99691 14.1462 7.82107 -15.4875 -3.99692 -15.4875 -21.7662 GPRESSAVG: 7552000 19.2691 13.8861 -4.45239 14.3495 7.67768 -15.4397 -3.68631 -15.1711 -21.4968 TIMING: 7552000 CPU: 19637.4, 0.00257087/step Wall: 19637.4, 0.00257087/step, 1.74819 hours remaining, 211.281250 MB of memory in use. ENERGY: 7552000 603.3936 1770.7522 1734.2607 110.0484 -212872.3195 18208.4365 0.0000 0.0000 34746.4069 -155699.0213 301.3389 -190445.4283 -155604.2273 299.2323 -90.9354 -52.1382 562323.0206 1.8246 1.8167 LDB: ============= START OF LOAD BALANCING ============== 19641.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19641.4 LDB: =============== DONE WITH MIGRATION ================ 19641.4 LDB: ============= START OF LOAD BALANCING ============== 19641.7 LDB: Largest compute 5842 load 0.026538 is 22.3% of average load 0.119146 LDB: Average compute 0.001339 is 1.1% of average load 0.119146 LDB: TIME 19641.7 LOAD: AVG 0.119146 MAX 0.166409 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.07 MB LDB: TIME 19641.7 LOAD: AVG 0.119146 MAX 0.166409 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 19641.7 LOAD: AVG 0.119146 MAX 0.166409 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: ============== END OF LOAD BALANCING =============== 19641.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19641.7 PRESSURE: 7553000 43.7871 82.5016 -74.6208 82.5004 157.15 -117.573 -74.6204 -117.574 -245.127 GPRESSURE: 7553000 64.7369 40.131 -88.0712 103.775 199.069 -141.486 -128.364 11.0615 -198.808 PRESSAVG: 7553000 -4.59673 21.6781 18.125 21.678 -2.25694 4.91798 18.125 4.91798 -0.86695 GPRESSAVG: 7553000 -4.9019 21.7678 18.4107 21.217 -2.49359 4.7298 17.842 5.21942 -0.618851 TIMING: 7553000 CPU: 19640, 0.00259051/step Wall: 19640, 0.00259051/step, 1.76083 hours remaining, 211.148438 MB of memory in use. ENERGY: 7553000 604.1824 1821.9476 1751.4190 101.8742 -212819.5945 18353.1700 0.0000 0.0000 34431.5233 -155755.4781 298.6080 -190187.0013 -155653.8652 297.7494 -14.7300 21.6662 560927.3936 -2.5735 -2.6714 PRESSURE: 7554000 -45.0876 -127.022 -25.4154 -127.022 2.08694 -91.5507 -25.4154 -91.5496 18.4767 GPRESSURE: 7554000 -27.4001 -133.203 -38.4621 -221.209 46.9569 -44.4172 0.316683 -16.141 45.0353 PRESSAVG: 7554000 16.4406 51.2748 -6.25033 51.2747 18.719 -3.27861 -6.2503 -3.27859 -21.7164 GPRESSAVG: 7554000 16.6002 51.2342 -6.42609 51.0742 18.9453 -3.52785 -5.8942 -3.32954 -21.8211 TIMING: 7554000 CPU: 19642.6, 0.00257473/step Wall: 19642.6, 0.00257473/step, 1.74939 hours remaining, 211.351562 MB of memory in use. ENERGY: 7554000 612.4164 1809.5065 1777.0443 100.1255 -212612.4302 18345.3500 0.0000 0.0000 34452.0474 -155515.9401 298.7860 -189967.9875 -155430.6136 298.8723 -8.1746 21.5307 562226.1222 4.4811 4.5748 PRESSURE: 7555000 -79.5109 153.412 -216.742 153.412 151.854 42.3548 -216.742 42.356 -62.5489 GPRESSURE: 7555000 -55.5417 214.328 -190.655 142.542 235.272 0.351534 -124.173 41.911 -63.0541 PRESSAVG: 7555000 -27.9863 6.0114 23.9204 6.0114 0.254289 -8.99861 23.9204 -8.99858 31.0772 GPRESSAVG: 7555000 -28.1156 5.88263 23.9826 6.20801 0.205348 -8.95385 23.8121 -9.19267 31.2946 TIMING: 7555000 CPU: 19645.1, 0.00257061/step Wall: 19645.1, 0.00257061/step, 1.74587 hours remaining, 211.351562 MB of memory in use. ENERGY: 7555000 584.7765 1781.7869 1731.5361 94.6754 -212328.2816 18165.7383 0.0000 0.0000 34292.4663 -155677.3021 297.4021 -189969.7684 -155585.3014 298.8667 3.2647 38.8921 561189.6201 1.1151 1.1281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7555000 WRITING COORDINATES TO DCD FILE MD.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 -416.388 -205.261 -109.157 -205.261 -139.238 158.698 -109.157 158.697 -93.3932 GPRESSURE: 7556000 -330.1 -186.43 -97.4673 -201.631 -138.993 210.811 -133.852 73.2131 -74.8966 PRESSAVG: 7556000 -14.4619 0.172411 11.7604 0.172372 -29.7781 11.0536 11.7604 11.0536 27.8898 GPRESSAVG: 7556000 -14.3395 0.685573 12.4361 0.0107387 -29.8868 11.2787 11.7773 10.4381 27.8348 TIMING: 7556000 CPU: 19647.8, 0.00262092/step Wall: 19647.8, 0.00262092/step, 1.77931 hours remaining, 211.351562 MB of memory in use. ENERGY: 7556000 588.4118 1823.4723 1742.5557 90.2580 -212243.5427 17944.7764 0.0000 0.0000 34391.5760 -155662.4923 298.2616 -190054.0683 -155570.8202 298.4081 -216.3398 -181.3299 562661.5705 -5.4501 -5.4638 LDB: ============= START OF LOAD BALANCING ============== 19651.8 LDB: ============== END OF LOAD BALANCING =============== 19651.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19651.8 LDB: ============= START OF LOAD BALANCING ============== 19652.1 LDB: Largest compute 5842 load 0.026315 is 22.1% of average load 0.119241 LDB: Average compute 0.001343 is 1.1% of average load 0.119241 LDB: TIME 19652.1 LOAD: AVG 0.119241 MAX 0.163021 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.441 MB LDB: TIME 19652.1 LOAD: AVG 0.119241 MAX 0.163021 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.441 MB LDB: TIME 19652.1 LOAD: AVG 0.119241 MAX 0.163021 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.441 MB LDB: ============== END OF LOAD BALANCING =============== 19652.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19652.1 PRESSURE: 7557000 -235.366 69.3922 -75.3733 69.393 -290.682 22.1346 -75.3732 22.1338 154.122 GPRESSURE: 7557000 -229.304 105.841 -3.85224 85.0001 -275.625 -31.402 -52.5461 64.9759 230.965 PRESSAVG: 7557000 -39.4901 3.75058 3.52315 3.75059 -13.5212 7.2592 3.52318 7.2592 43.7327 GPRESSAVG: 7557000 -39.3215 3.30593 3.08678 3.75983 -13.5086 7.16272 3.92861 7.60971 43.7464 TIMING: 7557000 CPU: 19650.3, 0.00258395/step Wall: 19650.3, 0.00258395/step, 1.7535 hours remaining, 212.382812 MB of memory in use. ENERGY: 7557000 594.8526 1804.8863 1772.4593 96.3518 -212523.9185 18174.7059 0.0000 0.0000 34148.4777 -155932.1849 296.1533 -190080.6627 -155839.4310 297.9732 -123.9754 -91.3212 561665.8119 -3.0929 -3.0279 PRESSURE: 7558000 53.9117 -44.5043 61.4456 -44.5043 -115.566 4.95112 61.4459 4.95231 -195.868 GPRESSURE: 7558000 96.577 7.49097 41.0546 -50.7873 -91.1419 -21.5917 50.8978 80.8046 -160.928 PRESSAVG: 7558000 -35.4526 -1.92817 -14.7898 -1.9282 39.1948 -16.2543 -14.7898 -16.2543 -2.5491 GPRESSAVG: 7558000 -35.4653 -1.7713 -14.5867 -2.02882 39.2394 -15.832 -14.96 -16.0077 -2.39422 TIMING: 7558000 CPU: 19652.9, 0.00257077/step Wall: 19652.9, 0.00257077/step, 1.74384 hours remaining, 212.453125 MB of memory in use. ENERGY: 7558000 590.2585 1835.6700 1750.6975 107.4616 -212839.4898 18327.2328 0.0000 0.0000 34442.9102 -155785.2591 298.7068 -190228.1694 -155692.0327 298.2450 -85.8407 -51.8309 561162.1468 0.3977 0.4600 PRESSURE: 7559000 194.549 -12.0552 42.2015 -12.0545 81.2361 37.5809 42.2012 37.5808 92.7852 GPRESSURE: 7559000 163.171 -6.11594 69.3096 -19.6922 132.254 96.6651 -42.2704 -44.3338 161.786 PRESSAVG: 7559000 15.6494 15.7393 -5.69703 15.7393 33.2304 -9.65741 -5.69705 -9.65743 -49.2797 GPRESSAVG: 7559000 15.6354 16.0651 -6.01591 15.8079 33.1832 -9.4642 -5.56764 -10.0885 -49.2868 TIMING: 7559000 CPU: 19655.5, 0.0025834/step Wall: 19655.5, 0.0025834/step, 1.75169 hours remaining, 212.453125 MB of memory in use. ENERGY: 7559000 605.0121 1783.9791 1731.7597 102.9118 -212355.8980 18395.1607 0.0000 0.0000 34399.9425 -155337.1321 298.3341 -189737.0746 -155249.7739 298.7491 122.8567 152.4038 559942.0424 -0.1333 -0.1561 PRESSURE: 7560000 155.78 -86.2918 -101.235 -86.2917 -3.40196 47.5113 -101.235 47.5104 -69.5016 GPRESSURE: 7560000 197.317 -115.727 -112.455 -15.4305 6.33594 -26.168 -60.8516 129.196 -12.811 PRESSAVG: 7560000 -3.7916 -8.50452 -22.4105 -8.50452 5.34756 2.46525 -22.4105 2.46525 12.1419 GPRESSAVG: 7560000 -3.86129 -8.99521 -22.1846 -8.06336 5.41144 2.2158 -22.4543 2.59101 12.1849 TIMING: 7560000 CPU: 19658.1, 0.002576/step Wall: 19658.1, 0.002576/step, 1.74595 hours remaining, 212.453125 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: 7560000 575.5496 1796.8815 1751.2819 99.2103 -212410.2238 18312.3728 0.0000 0.0000 34585.7456 -155289.1821 299.9455 -189874.9276 -155190.1628 299.5197 27.6254 63.6139 561122.5244 4.5660 4.5783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7560000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19662.1 LDB: ============== END OF LOAD BALANCING =============== 19662.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19662.1 LDB: ============= START OF LOAD BALANCING ============== 19662.4 LDB: Largest compute 5842 load 0.024600 is 20.6% of average load 0.119255 LDB: Average compute 0.001336 is 1.1% of average load 0.119255 LDB: TIME 19662.4 LOAD: AVG 0.119255 MAX 0.163791 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.219 MB LDB: TIME 19662.4 LOAD: AVG 0.119255 MAX 0.163791 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.219 MB LDB: TIME 19662.4 LOAD: AVG 0.119255 MAX 0.163791 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19662.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19662.4 PRESSURE: 7561000 234.971 -122.953 85.3032 -122.954 48.6074 140.118 85.3029 140.118 158.776 GPRESSURE: 7561000 289.644 -224.26 67.2441 42.5485 86.2266 92.3082 33.8506 203.59 176.476 PRESSAVG: 7561000 35.6347 46.6529 13.7716 46.6529 6.43793 22.0132 13.7716 22.0131 -34.4198 GPRESSAVG: 7561000 35.5512 46.5753 13.0947 46.1182 6.46903 22.2021 14.1622 22.0721 -34.4528 TIMING: 7561000 CPU: 19660.7, 0.00259959/step Wall: 19660.7, 0.00259959/step, 1.76123 hours remaining, 211.218750 MB of memory in use. ENERGY: 7561000 600.4651 1764.2056 1750.0401 109.5720 -212727.1880 18366.7762 0.0000 0.0000 34619.5247 -155516.6044 300.2385 -190136.1291 -155420.6791 298.8188 147.4514 184.1154 560024.1676 2.5510 2.5225 PRESSURE: 7562000 246.305 -133.128 63.2045 -133.127 -161.538 1.18341 63.2038 1.18249 202.288 GPRESSURE: 7562000 247.755 -104.863 25.8731 -125.24 -165.913 -14.0366 92.4666 -1.59543 306.252 PRESSAVG: 7562000 35.0621 -20.2679 -17.9684 -20.2679 -27.3581 36.3067 -17.9684 36.3068 5.84289 GPRESSAVG: 7562000 35.0067 -19.9554 -17.3169 -20.1993 -27.5806 36.6665 -18.6331 36.0035 5.76746 TIMING: 7562000 CPU: 19663.2, 0.00256789/step Wall: 19663.2, 0.00256789/step, 1.73903 hours remaining, 211.421875 MB of memory in use. ENERGY: 7562000 613.1414 1825.3441 1767.4695 106.2517 -212511.0355 18356.8782 0.0000 0.0000 34407.8700 -155434.0805 298.4029 -189841.9505 -155350.1241 299.1344 95.6848 129.3648 561308.0079 4.5156 4.3978 PRESSURE: 7563000 97.9445 65.7101 -2.83501 65.7094 -196.767 -124.745 -2.83616 -124.745 -307.369 GPRESSURE: 7563000 90.4783 42.5197 -48.5588 85.6882 -138.369 -185.929 20.0581 -72.4388 -263.971 PRESSAVG: 7563000 18.5707 -4.70856 16.3818 -4.70855 0.563894 -15.1069 16.3818 -15.1069 3.79766 GPRESSAVG: 7563000 18.4512 -4.93253 16.2281 -4.51573 0.690992 -15.7368 16.9663 -14.5857 3.86042 TIMING: 7563000 CPU: 19665.8, 0.00257083/step Wall: 19665.8, 0.00257083/step, 1.74031 hours remaining, 211.421875 MB of memory in use. ENERGY: 7563000 596.3145 1773.9093 1769.6898 111.3636 -212196.2371 17971.9241 0.0000 0.0000 34460.4703 -155512.5655 298.8591 -189973.0358 -155418.6610 298.8721 -135.3971 -103.9540 558955.0962 7.6441 7.6675 PRESSURE: 7564000 -215.792 -39.1291 62.5604 -39.13 -66.6597 150.406 62.5605 150.405 -8.3339 GPRESSURE: 7564000 -159.612 70.701 40.0482 -80.1955 -8.17155 84.4841 52.9288 267.178 -29.3274 PRESSAVG: 7564000 26.1855 -11.7331 -6.4168 -11.7331 -25.3426 14.5571 -6.41679 14.5571 -14.5099 GPRESSAVG: 7564000 26.4065 -11.755 -6.72081 -11.8656 -25.2062 14.972 -6.48824 14.7839 -14.7909 TIMING: 7564000 CPU: 19668.4, 0.00256677/step Wall: 19668.4, 0.00256677/step, 1.73685 hours remaining, 211.421875 MB of memory in use. ENERGY: 7564000 598.4852 1821.1898 1755.9751 111.1121 -212530.2956 18271.0498 0.0000 0.0000 34500.3773 -155472.1063 299.2052 -189972.4836 -155376.7787 298.2921 -96.9285 -65.7037 562416.4665 -4.5557 -4.5302 LDB: ============= START OF LOAD BALANCING ============== 19672.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19672.4 LDB: =============== DONE WITH MIGRATION ================ 19672.4 LDB: ============= START OF LOAD BALANCING ============== 19672.7 LDB: Largest compute 5842 load 0.024803 is 20.8% of average load 0.119117 LDB: Average compute 0.001339 is 1.1% of average load 0.119117 LDB: TIME 19672.7 LOAD: AVG 0.119117 MAX 0.163585 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.965 MB LDB: TIME 19672.7 LOAD: AVG 0.119117 MAX 0.163585 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.965 MB LDB: TIME 19672.7 LOAD: AVG 0.119117 MAX 0.163585 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.965 MB LDB: ============== END OF LOAD BALANCING =============== 19672.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19672.7 PRESSURE: 7565000 134.677 -89.4785 4.97243 -89.4794 104.697 116.189 4.97319 116.187 12.8921 GPRESSURE: 7565000 142.427 -132.999 36.1462 -134.951 105.64 88.8663 -47.9866 48.1369 85.7787 PRESSAVG: 7565000 -0.389567 0.47969 -13.9083 0.479686 -22.8939 7.56986 -13.9083 7.56983 12.6824 GPRESSAVG: 7565000 -0.24934 0.827332 -13.6784 0.303169 -23.0512 7.30192 -14.4166 7.38368 12.7765 TIMING: 7565000 CPU: 19671, 0.00258821/step Wall: 19671, 0.00258821/step, 1.75063 hours remaining, 210.582031 MB of memory in use. ENERGY: 7565000 571.7165 1784.9059 1748.8578 100.2351 -212663.7432 18418.5390 0.0000 0.0000 34665.0479 -155374.4410 300.6333 -190039.4889 -155279.0001 299.0362 84.0885 111.2820 561235.9781 -3.5337 -3.5080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7565000 WRITING VELOCITIES TO RESTART FILE AT STEP 7565000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7565000 WRITING COORDINATES TO RESTART FILE AT STEP 7565000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7566000 50.2847 26.7468 24.854 26.7475 -65.6032 -79.5718 24.8538 -79.5734 -110.321 GPRESSURE: 7566000 94.877 -86.7141 90.4768 162.067 -58.9447 -12.8113 27.5234 -172.196 -58.9755 PRESSAVG: 7566000 -61.6877 -23.3031 -19.3165 -23.303 23.1733 5.63259 -19.3165 5.63254 41.9867 GPRESSAVG: 7566000 -61.6445 -23.9753 -19.5281 -22.9797 23.0434 5.82437 -18.9509 5.44497 42.2149 TIMING: 7566000 CPU: 19673.6, 0.00258858/step Wall: 19673.6, 0.00258858/step, 1.75016 hours remaining, 210.582031 MB of memory in use. ENERGY: 7566000 596.8233 1707.2554 1756.6061 102.4465 -212586.6490 18264.9459 0.0000 0.0000 34533.3796 -155625.1923 299.4914 -190158.5719 -155530.5085 299.1186 -41.8797 -7.6811 561604.7226 1.1575 1.2046 PRESSURE: 7567000 203.355 21.4242 -59.9872 21.4227 -19.7869 -21.0638 -59.9861 -21.0629 85.5937 GPRESSURE: 7567000 213.488 72.5387 -149.237 -32.2717 68.3439 -31.2045 7.10678 -35.7348 95.3578 PRESSAVG: 7567000 -18.4687 9.57122 8.84587 9.57117 -10.2086 -10.2798 8.84584 -10.2798 17.8924 GPRESSAVG: 7567000 -18.5084 9.88901 8.96336 9.34066 -10.156 -10.0584 8.76452 -10.2444 17.8226 TIMING: 7567000 CPU: 19676.1, 0.00258123/step Wall: 19676.1, 0.00258123/step, 1.74448 hours remaining, 210.582031 MB of memory in use. ENERGY: 7567000 590.1917 1738.8797 1733.0344 90.8122 -212498.2330 18376.4415 0.0000 0.0000 34458.2618 -155510.6118 298.8399 -189968.8735 -155413.8992 298.8221 89.7206 125.7299 560823.9399 -3.5950 -3.6139 PRESSURE: 7568000 -312.155 -239.025 6.46032 -239.024 -106.3 -31.3188 6.45985 -31.3182 -13.5426 GPRESSURE: 7568000 -265.204 -296.039 46.8872 -191.067 -93.0739 -48.9574 -28.0259 -27.5553 30.9287 PRESSAVG: 7568000 8.86845 -27.825 -29.2654 -27.825 -27.5481 53.3102 -29.2654 53.3102 16.6454 GPRESSAVG: 7568000 9.05949 -27.8477 -29.2177 -27.4711 -27.7705 53.1818 -29.3812 53.2225 16.4031 TIMING: 7568000 CPU: 19678.7, 0.00258729/step Wall: 19678.7, 0.00258729/step, 1.74786 hours remaining, 210.582031 MB of memory in use. ENERGY: 7568000 607.4337 1788.2457 1724.0393 97.3995 -211995.8731 17952.7880 0.0000 0.0000 34723.2877 -155102.6791 301.1384 -189825.9668 -155009.1955 299.7110 -143.9993 -109.1163 562431.7416 -0.6781 -0.7693 LDB: ============= START OF LOAD BALANCING ============== 19682.8 LDB: ============== END OF LOAD BALANCING =============== 19682.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19682.8 LDB: ============= START OF LOAD BALANCING ============== 19683 LDB: Largest compute 5842 load 0.026350 is 22.1% of average load 0.119128 LDB: Average compute 0.001338 is 1.1% of average load 0.119128 LDB: TIME 19683 LOAD: AVG 0.119128 MAX 0.165069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 19683 LOAD: AVG 0.119128 MAX 0.165069 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 19683 LOAD: AVG 0.119128 MAX 0.165069 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19683 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19683 PRESSURE: 7569000 -204.008 -11.4809 -90.3059 -11.4806 -66.5843 58.5001 -90.3053 58.4994 -334.716 GPRESSURE: 7569000 -196.817 -7.22428 -117.329 -34.9046 -34.4286 124.471 -96.9092 86.8287 -281.75 PRESSAVG: 7569000 -2.71158 -9.31618 11.7001 -9.31618 10.696 17.082 11.7 17.082 -7.49768 GPRESSAVG: 7569000 -2.8684 -9.08813 11.3018 -9.57466 10.7897 17.0028 11.769 17.2452 -7.63214 TIMING: 7569000 CPU: 19681.3, 0.0026103/step Wall: 19681.3, 0.0026103/step, 1.76268 hours remaining, 211.554688 MB of memory in use. ENERGY: 7569000 611.9207 1726.4810 1736.7640 89.4793 -212161.2972 18039.8371 0.0000 0.0000 34609.4168 -155347.3981 300.1508 -189956.8150 -155248.5654 299.1408 -201.7693 -170.9984 563091.3862 0.1622 0.0964 PRESSURE: 7570000 -177.036 59.1152 -106.78 59.1148 -292.117 104.152 -106.781 104.154 8.12175 GPRESSURE: 7570000 -117.671 120.529 -166.424 0.402169 -281.072 93.7452 -24.3128 110.265 28.0224 PRESSAVG: 7570000 -6.67868 34.2832 17.2188 34.2832 24.1791 10.7516 17.2188 10.7517 -6.932 GPRESSAVG: 7570000 -6.68475 34.4162 17.4026 34.3188 24.0661 10.968 17.1671 10.7578 -6.97825 TIMING: 7570000 CPU: 19683.9, 0.00257993/step Wall: 19683.9, 0.00257993/step, 1.74145 hours remaining, 211.554688 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: 7570000 606.6047 1777.1660 1734.7926 93.2335 -212212.9392 18047.2149 0.0000 0.0000 34435.8480 -155518.0794 298.6455 -189953.9275 -155426.3257 298.7170 -153.6771 -123.5735 561805.1620 3.5228 3.4677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7570000 WRITING COORDINATES TO DCD FILE MD.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 -195.932 119.935 146.668 119.936 -440.18 100.181 146.667 100.18 -14.8948 GPRESSURE: 7571000 -183.119 163.351 20.2115 87.5716 -391.22 84.0459 166.106 143.14 17.3864 PRESSAVG: 7571000 -0.893102 17.9559 1.05589 17.9559 18.8743 7.15345 1.05594 7.15345 -14.4405 GPRESSAVG: 7571000 -0.780346 17.9613 1.43538 18.0017 18.682 6.92073 1.03449 7.11043 -14.4781 TIMING: 7571000 CPU: 19686.6, 0.00268296/step Wall: 19686.6, 0.00268296/step, 1.81025 hours remaining, 211.683594 MB of memory in use. ENERGY: 7571000 614.3371 1755.7753 1770.5447 98.7552 -211834.8826 17948.7860 0.0000 0.0000 34533.1743 -155113.5100 299.4896 -189646.6844 -155015.0833 299.6026 -217.0024 -185.6510 562510.8889 1.1802 1.1412 PRESSURE: 7572000 101.765 57.9599 6.90277 57.96 -53.5471 59.6941 6.90286 59.6924 136.208 GPRESSURE: 7572000 147.33 91.5143 -54.7752 106.917 -60.221 11.2651 105.686 134.794 212.424 PRESSAVG: 7572000 24.5674 6.73068 18.2443 6.73068 -5.98372 1.49984 18.2444 1.49983 -21.9799 GPRESSAVG: 7572000 24.3708 6.20987 18.1841 7.19514 -5.94338 1.81774 18.1789 1.5954 -21.9735 TIMING: 7572000 CPU: 19689.2, 0.00258027/step Wall: 19689.2, 0.00258027/step, 1.74025 hours remaining, 211.683594 MB of memory in use. ENERGY: 7572000 582.5681 1737.6060 1772.2414 107.8644 -212411.5593 18481.4337 0.0000 0.0000 34738.8037 -154991.0420 301.2729 -189729.8457 -154894.9457 299.7166 61.4751 99.8443 561974.8648 -1.1321 -1.1820 LDB: ============= START OF LOAD BALANCING ============== 19693.2 LDB: ============== END OF LOAD BALANCING =============== 19693.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19693.2 LDB: ============= START OF LOAD BALANCING ============== 19693.5 LDB: Largest compute 5842 load 0.025544 is 21.4% of average load 0.119270 LDB: Average compute 0.001343 is 1.1% of average load 0.119270 LDB: TIME 19693.5 LOAD: AVG 0.11927 MAX 0.165118 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.688 MB LDB: TIME 19693.5 LOAD: AVG 0.11927 MAX 0.165118 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.762 MB LDB: TIME 19693.5 LOAD: AVG 0.11927 MAX 0.165118 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.762 MB LDB: ============== END OF LOAD BALANCING =============== 19693.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19693.5 PRESSURE: 7573000 -19.3226 -101.306 168.5 -101.305 6.45161 -52.9676 168.499 -52.9684 -17.4231 GPRESSURE: 7573000 21.4843 -72.6432 174.356 -83.0817 7.13912 -89.1109 152.341 -27.3251 32.5259 PRESSAVG: 7573000 31.8457 15.9765 41.0841 15.9765 -11.3211 12.9195 41.0842 12.9194 -17.1969 GPRESSAVG: 7573000 31.8119 16.6179 40.6586 15.7094 -11.3969 12.9309 41.7712 12.5133 -17.1474 TIMING: 7573000 CPU: 19691.8, 0.00259239/step Wall: 19691.8, 0.00259239/step, 1.7477 hours remaining, 212.578125 MB of memory in use. ENERGY: 7573000 619.7519 1789.6548 1780.6028 91.7056 -212305.2935 18232.0352 0.0000 0.0000 34958.8857 -154832.6575 303.1816 -189791.5432 -154743.8334 300.4414 -10.0980 20.3831 563319.7326 1.1093 1.0892 PRESSURE: 7574000 111.65 -36.2154 33.3734 -36.2145 -5.21953 116.926 33.3745 116.927 -249.814 GPRESSURE: 7574000 141.325 -133.463 87.3156 -54.1243 31.8285 112.092 -68.6359 159.588 -211.988 PRESSAVG: 7574000 21.8809 8.8172 13.064 8.81719 -13.4604 18.1769 13.064 18.1769 -10.1543 GPRESSAVG: 7574000 22.0943 8.01886 13.3012 9.04211 -13.4197 18.3534 12.631 18.6962 -10.0047 TIMING: 7574000 CPU: 19694.4, 0.00257988/step Wall: 19694.4, 0.00257988/step, 1.73855 hours remaining, 212.777344 MB of memory in use. ENERGY: 7574000 576.9132 1806.9083 1719.8476 99.8629 -211969.7905 18076.3641 0.0000 0.0000 34290.3229 -155399.5714 297.3835 -189689.8943 -155298.2886 299.5431 -47.7946 -12.9445 561991.7200 -0.5779 -0.4434 PRESSURE: 7575000 -236.235 -49.8716 6.05352 -49.8707 7.18383 -6.47806 6.05469 -6.47894 -194.889 GPRESSURE: 7575000 -170.103 6.03303 -54.5636 -82.7032 16.338 56.294 -50.59 45.619 -171.095 PRESSAVG: 7575000 -19.1204 2.18108 3.28358 2.18111 40.6899 -1.17445 3.28363 -1.17449 -22.2928 GPRESSAVG: 7575000 -19.2071 2.57923 3.58903 2.13256 40.6781 -1.00817 2.89028 -1.06365 -22.1575 TIMING: 7575000 CPU: 19696.9, 0.00258525/step Wall: 19696.9, 0.00258525/step, 1.74145 hours remaining, 212.777344 MB of memory in use. ENERGY: 7575000 584.4113 1742.4131 1744.2505 100.8839 -212270.7470 17933.6121 0.0000 0.0000 34921.0033 -155244.1727 302.8531 -190165.1761 -155147.1478 299.1078 -141.3134 -108.2868 560446.8151 -0.2411 -0.2288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7575000 WRITING COORDINATES TO DCD FILE MD.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 -157.076 -29.0162 156.251 -29.0162 -483.178 1.51545 156.249 1.51499 -110.956 GPRESSURE: 7576000 -115.784 55.1959 145.54 -18.7433 -449.05 -4.97943 230.131 43.3454 -83.6503 PRESSAVG: 7576000 22.4889 32.9427 -3.3051 32.9428 8.55329 25.7772 -3.30511 25.7771 -5.62105 GPRESSAVG: 7576000 22.6974 33.2911 -3.84998 32.9803 8.40902 25.8439 -2.40798 25.8183 -5.8133 TIMING: 7576000 CPU: 19699.5, 0.00258987/step Wall: 19699.5, 0.00258987/step, 1.74385 hours remaining, 212.777344 MB of memory in use. ENERGY: 7576000 620.4539 1800.2725 1774.3029 96.0838 -211762.8013 17884.0799 0.0000 0.0000 34435.6290 -155151.9794 298.6436 -189587.6084 -155060.8714 299.7868 -250.4036 -216.1614 562689.6839 8.4737 8.4310 LDB: ============= START OF LOAD BALANCING ============== 19703.6 LDB: ============== END OF LOAD BALANCING =============== 19703.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19703.6 LDB: ============= START OF LOAD BALANCING ============== 19703.8 LDB: Largest compute 5842 load 0.025678 is 21.5% of average load 0.119255 LDB: Average compute 0.001340 is 1.1% of average load 0.119255 LDB: TIME 19703.8 LOAD: AVG 0.119255 MAX 0.165861 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 19703.8 LOAD: AVG 0.119255 MAX 0.165861 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 19703.8 LOAD: AVG 0.119255 MAX 0.165861 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19703.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19703.8 PRESSURE: 7577000 270.368 78.2171 -104.429 78.2172 193.711 -61.433 -104.43 -61.4325 -56.9168 GPRESSURE: 7577000 263.816 125.511 -151.672 48.3826 242.89 -134.93 -97.8122 -86.4447 -3.94892 PRESSAVG: 7577000 -10.7009 10.076 -1.69128 10.076 4.3016 -16.8989 -1.69126 -16.899 -0.927186 GPRESSAVG: 7577000 -10.807 10.0126 -1.49056 10.0676 4.48767 -17.3258 -2.32397 -16.6932 -0.965293 TIMING: 7577000 CPU: 19702.1, 0.00259371/step Wall: 19702.1, 0.00259371/step, 1.74571 hours remaining, 211.152344 MB of memory in use. ENERGY: 7577000 603.7219 1721.0753 1780.3656 101.6158 -212771.8471 18500.3787 0.0000 0.0000 34788.4998 -155276.1899 301.7039 -190064.6897 -155187.5911 299.4857 135.7208 167.5857 561613.3078 -2.4422 -2.4282 PRESSURE: 7578000 15.8623 -18.8049 1.0684 -18.8051 -7.16904 -145.226 1.06948 -145.227 133.113 GPRESSURE: 7578000 -27.8575 -78.3614 23.8125 -52.7666 100.127 -134.71 -27.6379 -126.49 183.375 PRESSAVG: 7578000 -24.8882 16.3715 -11.3131 16.3715 39.4151 40.8971 -11.3131 40.8971 -19.4719 GPRESSAVG: 7578000 -24.7097 15.9653 -11.2776 16.1623 39.1641 41.2234 -11.1526 40.3657 -19.3801 TIMING: 7578000 CPU: 19704.7, 0.00257678/step Wall: 19704.7, 0.00257678/step, 1.7336 hours remaining, 211.355469 MB of memory in use. ENERGY: 7578000 598.4144 1795.0547 1731.4506 101.2535 -212311.6504 18356.5672 0.0000 0.0000 34475.1747 -155253.7352 298.9866 -189728.9099 -155159.8840 299.3671 47.2688 85.2149 562584.1073 -1.6483 -1.6419 PRESSURE: 7579000 -15.8071 -165.88 59.8644 -165.881 10.6305 15.7074 59.8645 15.706 -46.1242 GPRESSURE: 7579000 24.5476 -170.683 110.665 -89.7328 59.983 -30.5687 -73.9141 32.0296 -32.9095 PRESSAVG: 7579000 -16.4971 23.9907 14.4303 23.9907 45.2891 11.596 14.4303 11.596 -32.5976 GPRESSAVG: 7579000 -16.588 24.2607 14.6151 24.1488 45.4322 11.5289 14.9018 11.964 -32.5512 TIMING: 7579000 CPU: 19707.3, 0.00258226/step Wall: 19707.3, 0.00258226/step, 1.73657 hours remaining, 211.355469 MB of memory in use. ENERGY: 7579000 596.1983 1815.7052 1752.3304 99.5670 -212210.6925 18212.4719 0.0000 0.0000 34530.5972 -155203.8225 299.4672 -189734.4197 -155108.3777 298.4352 -17.1003 17.2070 561211.9962 -1.2686 -1.2356 PRESSURE: 7580000 -89.8221 -24.691 -31.66 -24.6908 -162.133 28.2744 -31.6597 28.2763 -158.327 GPRESSURE: 7580000 -64.5182 72.6013 37.7001 -23.3014 -170.93 -43.5395 -39.2549 96.6328 -76.2733 PRESSAVG: 7580000 6.24521 -1.0238 -3.65201 -1.02375 25.7819 0.510279 -3.652 0.510285 -16.2444 GPRESSAVG: 7580000 6.06918 -1.26164 -3.59596 -0.443982 26.1803 0.647995 -3.68107 0.347467 -16.2064 TIMING: 7580000 CPU: 19709.9, 0.00257204/step Wall: 19709.9, 0.00257204/step, 1.72898 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: 7580000 630.8599 1853.3669 1757.6670 99.2575 -212329.2036 18216.6850 0.0000 0.0000 34401.5244 -155369.8429 298.3479 -189771.3673 -155281.5426 298.9800 -136.7607 -103.9071 563207.8137 5.2609 5.3477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7580000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19713.9 LDB: ============== END OF LOAD BALANCING =============== 19713.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19713.9 LDB: ============= START OF LOAD BALANCING ============== 19714.2 LDB: Largest compute 5841 load 0.024038 is 20.2% of average load 0.119250 LDB: Average compute 0.001338 is 1.1% of average load 0.119250 LDB: TIME 19714.2 LOAD: AVG 0.11925 MAX 0.165342 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 19714.2 LOAD: AVG 0.11925 MAX 0.165342 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 19714.2 LOAD: AVG 0.11925 MAX 0.165342 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: ============== END OF LOAD BALANCING =============== 19714.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19714.2 PRESSURE: 7581000 51.9653 57.1572 83.6845 57.1565 140.049 231.484 83.6839 231.486 -71.1606 GPRESSURE: 7581000 26.3476 12.7111 85.1984 121.944 194.975 225.272 47.2747 237.216 -11.5307 PRESSAVG: 7581000 -3.49953 7.14567 -20.495 7.14563 25.914 -7.22014 -20.495 -7.22015 -19.8156 GPRESSAVG: 7581000 -3.46058 7.16558 -20.3714 6.59255 25.7917 -7.0849 -20.4109 -7.24163 -19.6279 TIMING: 7581000 CPU: 19712.5, 0.0026129/step Wall: 19712.5, 0.0026129/step, 1.75573 hours remaining, 211.671875 MB of memory in use. ENERGY: 7581000 613.8851 1763.6049 1789.0999 104.3503 -212019.1626 18190.0729 0.0000 0.0000 34360.8231 -155197.3262 297.9949 -189558.1494 -155109.5308 298.9723 40.2846 69.9305 560924.7095 0.8663 0.9011 PRESSURE: 7582000 81.9472 -141.853 -126.952 -141.853 -214.476 -55.3547 -126.952 -55.3535 -27.8797 GPRESSURE: 7582000 109.409 -127.547 -108.994 -117.985 -202.552 -18.031 -239.565 -45.3174 30.9177 PRESSAVG: 7582000 -10.6002 -1.89583 -35.6882 -1.89582 33.177 0.51598 -35.6882 0.51595 -21.1643 GPRESSAVG: 7582000 -10.37 -1.34425 -35.5891 -1.81805 33.1698 0.22896 -35.7031 0.811767 -21.3154 TIMING: 7582000 CPU: 19715, 0.00258464/step Wall: 19715, 0.00258464/step, 1.73602 hours remaining, 211.671875 MB of memory in use. ENERGY: 7582000 624.6280 1840.3316 1715.0607 94.1880 -211800.5919 18033.9848 0.0000 0.0000 34636.0111 -154856.3877 300.3814 -189492.3988 -154767.3235 299.5594 -53.4694 -20.7417 561528.0781 0.4708 0.4948 PRESSURE: 7583000 -283.764 -19.4813 120.453 -19.4817 -201.921 -175.532 120.454 -175.532 -161.418 GPRESSURE: 7583000 -220.533 31.0753 108.291 -54.7618 -211.861 -171.338 74.0435 -156.806 -120.376 PRESSAVG: 7583000 1.81784 3.59937 -5.75721 3.59934 -13.5969 -16.5284 -5.75721 -16.5284 24.6482 GPRESSAVG: 7583000 1.72775 3.14042 -5.51635 4.03507 -13.4982 -16.3472 -5.79108 -16.7854 24.7271 TIMING: 7583000 CPU: 19717.6, 0.00258041/step Wall: 19717.6, 0.00258041/step, 1.73246 hours remaining, 211.671875 MB of memory in use. ENERGY: 7583000 622.7867 1733.3411 1727.2794 106.3470 -211912.6489 17892.3432 0.0000 0.0000 34886.2119 -154944.3395 302.5513 -189830.5514 -154843.8805 300.5882 -215.7009 -184.2567 560797.4541 4.2897 4.3189 PRESSURE: 7584000 233.326 -58.3035 -113.683 -58.3047 121.177 -12.3033 -113.684 -12.3035 -32.8768 GPRESSURE: 7584000 277.174 15.7385 -227.019 -34.2748 164.475 32.4512 -105.058 -61.0151 -20.4609 PRESSAVG: 7584000 6.95795 -15.5149 -11.2907 -15.5149 -20.5408 -11.2785 -11.2906 -11.2785 12.9677 GPRESSAVG: 7584000 6.973 -15.3514 -11.1873 -16.0063 -20.4853 -11.5649 -11.5953 -11.326 12.761 TIMING: 7584000 CPU: 19720.2, 0.00258672/step Wall: 19720.2, 0.00258672/step, 1.73598 hours remaining, 211.671875 MB of memory in use. ENERGY: 7584000 596.0243 1711.1846 1765.6516 109.4360 -212487.7966 18466.4045 0.0000 0.0000 34395.3803 -155443.7153 298.2946 -189839.0957 -155353.6738 299.9502 107.2088 140.3962 559850.1766 -0.2050 -0.2504 LDB: ============= START OF LOAD BALANCING ============== 19724.3 LDB: ============== END OF LOAD BALANCING =============== 19724.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19724.3 LDB: ============= START OF LOAD BALANCING ============== 19724.5 LDB: Largest compute 5841 load 0.024627 is 20.7% of average load 0.119152 LDB: Average compute 0.001332 is 1.1% of average load 0.119152 LDB: TIME 19724.5 LOAD: AVG 0.119152 MAX 0.16579 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 19724.5 LOAD: AVG 0.119152 MAX 0.16579 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 19724.5 LOAD: AVG 0.119152 MAX 0.16579 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19724.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19724.5 PRESSURE: 7585000 -190.794 149.582 -98.1033 149.582 -49.7539 -91.2253 -98.1035 -91.226 18.0103 GPRESSURE: 7585000 -153.824 29.6106 -93.8271 161.65 -14.4641 -129.612 -154.249 -57.6015 29.3228 PRESSAVG: 7585000 -3.452 -16.8134 3.64431 -16.8133 -4.7104 -18.1711 3.64435 -18.1711 16.8455 GPRESSAVG: 7585000 -3.6498 -17.2807 3.05942 -16.4374 -4.62782 -17.9832 4.07132 -17.8698 16.8239 TIMING: 7585000 CPU: 19722.8, 0.00259118/step Wall: 19722.8, 0.00259118/step, 1.73825 hours remaining, 211.093750 MB of memory in use. ENERGY: 7585000 572.8233 1834.9748 1766.5295 108.0324 -211945.8261 17980.8348 0.0000 0.0000 34418.0567 -155264.5747 298.4912 -189682.6313 -155163.1464 298.5720 -74.1794 -46.3218 561279.9736 2.8944 2.8488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7585000 WRITING COORDINATES TO DCD FILE MD.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 -226.026 -52.785 100.491 -52.785 -12.5665 -115.324 100.491 -115.324 -23.6824 GPRESSURE: 7586000 -214.577 -13.0309 115.794 -28.1085 -11.6607 -160.324 100.808 -139.208 64.739 PRESSAVG: 7586000 -25.5638 1.97778 -7.78413 1.97779 -8.65571 -7.89388 -7.78413 -7.89387 42.6281 GPRESSAVG: 7586000 -25.5914 2.4426 -7.52976 2.29207 -8.78248 -8.21063 -7.9143 -8.03395 42.7267 TIMING: 7586000 CPU: 19725.5, 0.00265117/step Wall: 19725.5, 0.00265117/step, 1.77776 hours remaining, 211.093750 MB of memory in use. ENERGY: 7586000 635.6362 1728.4170 1746.7279 100.7403 -212068.3680 18279.5509 0.0000 0.0000 34545.2732 -155032.0226 299.5945 -189577.2958 -154940.5718 300.8479 -87.4250 -53.8330 563234.5295 2.8029 2.7843 PRESSURE: 7587000 -34.1465 -67.9408 -76.0498 -67.9411 22.9668 122.238 -76.0497 122.238 -255.488 GPRESSURE: 7587000 -0.551129 -68.6892 -51.6221 -81.5513 74.9065 60.0799 -108.045 145.015 -238.519 PRESSAVG: 7587000 -26.1634 -13.8339 -0.777567 -13.8339 19.4336 5.96677 -0.777574 5.96678 6.16381 GPRESSAVG: 7587000 -26.0631 -14.0557 -0.963066 -14.2552 19.653 5.66315 -0.607491 6.18402 6.26611 TIMING: 7587000 CPU: 19728, 0.00257856/step Wall: 19728, 0.00257856/step, 1.72835 hours remaining, 211.093750 MB of memory in use. ENERGY: 7587000 579.4401 1749.0005 1732.3424 101.5618 -211805.1958 18162.9156 0.0000 0.0000 34431.7097 -155048.2258 298.6096 -189479.9355 -154959.3778 300.1107 -88.8891 -54.7211 564623.7826 -0.1887 -0.0480 PRESSURE: 7588000 -203.272 153.788 98.8223 153.788 60.1754 -190.519 98.8215 -190.518 -157.859 GPRESSURE: 7588000 -157.886 121.109 146.192 166.241 64.3448 -254.262 35.1747 -136.219 -118.686 PRESSAVG: 7588000 0.0399859 -12.3063 -26.4862 -12.3063 25.2699 -5.62929 -26.4862 -5.62933 -24.434 GPRESSAVG: 7588000 -0.00540805 -13.0208 -26.4388 -11.5629 25.5045 -5.52819 -26.8163 -5.64243 -24.707 TIMING: 7588000 CPU: 19730.6, 0.00258331/step Wall: 19730.6, 0.00258331/step, 1.73082 hours remaining, 211.093750 MB of memory in use. ENERGY: 7588000 624.9975 1791.6925 1751.8361 96.0358 -211795.4546 17933.0961 0.0000 0.0000 34565.2443 -155032.5523 299.7677 -189597.7966 -154943.4978 299.9362 -100.3186 -70.7424 563090.9724 0.2920 0.2641 LDB: ============= START OF LOAD BALANCING ============== 19734.7 LDB: ============== END OF LOAD BALANCING =============== 19734.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19734.7 LDB: ============= START OF LOAD BALANCING ============== 19734.9 LDB: Largest compute 5841 load 0.025229 is 21.2% of average load 0.119221 LDB: Average compute 0.001333 is 1.1% of average load 0.119221 LDB: TIME 19734.9 LOAD: AVG 0.119221 MAX 0.167832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 19734.9 LOAD: AVG 0.119221 MAX 0.167832 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 19734.9 LOAD: AVG 0.119221 MAX 0.167832 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19734.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19734.9 PRESSURE: 7589000 -332.063 165.524 82.5461 165.524 -225.301 -110.393 82.5457 -110.394 -84.4674 GPRESSURE: 7589000 -233.012 210.558 56.4702 50.0766 -249.036 -77.9003 166.556 -119.452 -38.3348 PRESSAVG: 7589000 -1.7955 28.9133 -3.66674 28.9133 16.9938 -17.3775 -3.66675 -17.3775 -21.3719 GPRESSAVG: 7589000 -1.69427 29.4008 -3.84408 28.2894 16.8627 -17.6037 -3.66439 -17.4955 -21.2822 TIMING: 7589000 CPU: 19733.2, 0.00259873/step Wall: 19733.2, 0.00259873/step, 1.74043 hours remaining, 211.863281 MB of memory in use. ENERGY: 7589000 606.7320 1739.0724 1730.2772 100.3981 -211990.2110 18042.3518 0.0000 0.0000 34395.1728 -155376.2065 298.2928 -189771.3793 -155275.5744 299.4046 -213.9439 -173.4609 562681.7778 -2.0579 -2.0379 PRESSURE: 7590000 -39.4517 71.5111 -192.776 71.5121 -2.71401 -167.693 -192.775 -167.694 67.1358 GPRESSURE: 7590000 -33.644 41.444 -226.172 144.003 7.75672 -139.997 -157.54 -117.136 142.543 PRESSAVG: 7590000 -28.5239 3.723 1.22391 3.72298 -4.48886 -7.78337 1.2239 -7.78335 21.1619 GPRESSAVG: 7590000 -28.8609 3.80883 1.06032 4.32461 -4.20675 -7.16676 1.84837 -8.26891 21.3219 TIMING: 7590000 CPU: 19735.8, 0.00258983/step Wall: 19735.8, 0.00258983/step, 1.73375 hours remaining, 211.863281 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: 7590000 597.2919 1779.7990 1751.2704 88.8690 -212343.2125 18228.0432 0.0000 0.0000 34531.2432 -155366.6958 299.4728 -189897.9390 -155270.9684 298.6634 8.3234 38.8853 561130.8012 -3.9503 -3.9153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7590000 WRITING COORDINATES TO DCD FILE MD.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 -125.269 120.14 -138.849 120.141 148.555 -124.147 -138.849 -124.149 -123.168 GPRESSURE: 7591000 -97.4494 28.4866 -129.298 170.539 175.863 -108.071 -152.711 -49.0729 -78.6367 PRESSAVG: 7591000 -14.242 24.2508 4.37746 24.2508 7.79032 -14.4851 4.37744 -14.485 19.4631 GPRESSAVG: 7591000 -13.8877 24.4057 4.4182 24.2893 7.90117 -14.9915 4.43776 -14.1467 19.068 TIMING: 7591000 CPU: 19738.4, 0.00259641/step Wall: 19738.4, 0.00259641/step, 1.73743 hours remaining, 211.863281 MB of memory in use. ENERGY: 7591000 614.1316 1757.2303 1736.7036 93.4121 -212192.9450 18255.6711 0.0000 0.0000 34536.9392 -155198.8571 299.5222 -189735.7963 -155109.2135 299.6289 -33.2939 -0.0744 563363.1354 4.3371 4.3605 PRESSURE: 7592000 139.475 -71.8132 -84.5943 -71.8146 66.0253 69.4106 -84.5938 69.4132 65.4821 GPRESSURE: 7592000 117.068 -22.5315 -208.104 -148.462 143.664 105.843 -35.4923 55.9907 115.349 PRESSAVG: 7592000 -10.6277 22.5042 -8.89537 22.5042 47.84 -26.3243 -8.8954 -26.3243 -22.1313 GPRESSAVG: 7592000 -10.7565 22.3982 -8.42305 22.15 47.4225 -26.2813 -9.05001 -26.5415 -21.6159 TIMING: 7592000 CPU: 19741, 0.00257851/step Wall: 19741, 0.00257851/step, 1.72474 hours remaining, 211.863281 MB of memory in use. ENERGY: 7592000 603.0802 1766.7628 1735.6260 96.2004 -212255.1384 18285.4086 0.0000 0.0000 34688.6807 -155079.3797 300.8382 -189768.0604 -154983.0142 299.7918 90.3274 125.3605 560997.0290 5.0270 5.0167 LDB: ============= START OF LOAD BALANCING ============== 19745 LDB: ============== END OF LOAD BALANCING =============== 19745 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19745 LDB: ============= START OF LOAD BALANCING ============== 19745.3 LDB: Largest compute 5841 load 0.025973 is 21.8% of average load 0.119162 LDB: Average compute 0.001334 is 1.1% of average load 0.119162 LDB: TIME 19745.3 LOAD: AVG 0.119162 MAX 0.166637 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.156 MB LDB: TIME 19745.3 LOAD: AVG 0.119162 MAX 0.166637 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: TIME 19745.3 LOAD: AVG 0.119162 MAX 0.166637 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19745.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19745.3 PRESSURE: 7593000 71.2933 56.2074 79.6816 56.207 -31.5074 -4.56076 79.681 -4.5621 -190.528 GPRESSURE: 7593000 116.02 22.433 133.666 158.27 13.6433 23.7163 27.1212 -76.4761 -176.54 PRESSAVG: 7593000 -21.4568 10.3509 11.2054 10.3509 19.2844 -18.8024 11.2054 -18.8024 -13.1253 GPRESSAVG: 7593000 -21.6156 10.307 11.1493 10.6572 19.5779 -19.1896 11.2759 -18.443 -13.4037 TIMING: 7593000 CPU: 19743.6, 0.00260327/step Wall: 19743.6, 0.00260327/step, 1.74057 hours remaining, 212.066406 MB of memory in use. ENERGY: 7593000 591.1850 1788.1987 1755.4161 93.7113 -211938.8887 18098.2391 0.0000 0.0000 34771.7956 -154840.3430 301.5590 -189612.1386 -154744.5554 299.6920 -50.2472 -15.6254 564425.3133 -5.0992 -5.1472 PRESSURE: 7594000 87.9687 81.9981 -39.7079 81.9982 -123.572 3.81973 -39.7075 3.81917 -24.3135 GPRESSURE: 7594000 128.027 187.75 -20.3918 9.61253 -84.4366 -58.5927 -26.9187 -42.7326 -11.7505 PRESSAVG: 7594000 26.9033 20.0691 -6.92063 20.0691 -29.8609 14.4194 -6.92066 14.4194 6.27229 GPRESSAVG: 7594000 27.148 20.0197 -7.31614 19.8981 -30.1308 14.2214 -6.91702 14.0482 6.20969 TIMING: 7594000 CPU: 19746.2, 0.00258911/step Wall: 19746.2, 0.00258911/step, 1.73039 hours remaining, 212.136719 MB of memory in use. ENERGY: 7594000 638.3484 1750.5342 1737.3958 103.5421 -211910.9508 18075.6329 0.0000 0.0000 34620.6884 -154984.8090 300.2486 -189605.4974 -154887.2764 300.0427 -19.9724 10.6132 561231.8994 1.1049 1.0756 PRESSURE: 7595000 -68.7374 9.1942 -21.7504 9.19588 222.252 120.368 -21.7503 120.365 -67.7878 GPRESSURE: 7595000 -16.279 51.328 11.179 25.6902 237.03 138.697 -25.7373 70.1141 -25.9063 PRESSAVG: 7595000 22.8132 31.4738 25.516 31.4738 -14.504 -3.70337 25.516 -3.70337 -3.07202 GPRESSAVG: 7595000 22.7932 31.2418 25.8416 31.5821 -14.6408 -3.60886 25.279 -3.45443 -3.0993 TIMING: 7595000 CPU: 19748.8, 0.00258493/step Wall: 19748.8, 0.00258493/step, 1.72688 hours remaining, 212.136719 MB of memory in use. ENERGY: 7595000 591.0095 1817.0879 1746.0534 118.2315 -212682.6258 18288.7630 0.0000 0.0000 34788.6011 -155332.8793 301.7048 -190121.4805 -155244.9406 299.9213 28.5756 64.9481 560196.9844 1.7457 1.6844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7595000 WRITING COORDINATES TO DCD FILE MD.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 77.7751 -99.1973 13.4331 -99.1985 147.208 -13.1043 13.4334 -13.105 285.037 GPRESSURE: 7596000 108.533 -162.203 117.413 -47.9088 153.671 -18.4847 22.0423 38.5184 346.316 PRESSAVG: 7596000 2.08772 33.8158 -19.1152 33.8158 -28.2806 14.1288 -19.1152 14.1288 42.3556 GPRESSAVG: 7596000 2.03557 33.8788 -19.3083 33.8772 -28.3702 14.3314 -19.2984 14.1539 42.5027 TIMING: 7596000 CPU: 19751.4, 0.00260125/step Wall: 19751.4, 0.00260125/step, 1.73706 hours remaining, 212.261719 MB of memory in use. ENERGY: 7596000 578.7605 1793.7448 1760.8845 107.0249 -212629.2260 18398.7080 0.0000 0.0000 34522.3246 -155467.7787 299.3955 -189990.1034 -155379.8567 299.2937 170.0069 202.8400 562047.8815 5.3876 5.3894 LDB: ============= START OF LOAD BALANCING ============== 19755.4 LDB: ============== END OF LOAD BALANCING =============== 19755.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19755.4 LDB: ============= START OF LOAD BALANCING ============== 19755.7 LDB: Largest compute 5842 load 0.025225 is 21.2% of average load 0.119165 LDB: Average compute 0.001333 is 1.1% of average load 0.119165 LDB: TIME 19755.7 LOAD: AVG 0.119165 MAX 0.166053 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.164 MB LDB: TIME 19755.7 LOAD: AVG 0.119165 MAX 0.166053 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.234 MB LDB: TIME 19755.7 LOAD: AVG 0.119165 MAX 0.166053 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19755.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19755.7 PRESSURE: 7597000 -17.2701 -85.2126 -128.545 -85.2126 -109.885 238.769 -128.544 238.769 18.2753 GPRESSURE: 7597000 -0.98332 -19.4427 -148.495 -141.387 -76.9931 220.607 -91.9267 188.451 67.266 PRESSAVG: 7597000 -0.958883 7.48974 -25.8328 7.48977 -24.8478 -6.05628 -25.8328 -6.05626 39.5558 GPRESSAVG: 7597000 -0.992071 7.412 -25.9937 7.33654 -24.7233 -6.25635 -25.7631 -5.90869 39.5118 TIMING: 7597000 CPU: 19754, 0.00259878/step Wall: 19754, 0.00259878/step, 1.73468 hours remaining, 211.156250 MB of memory in use. ENERGY: 7597000 599.5908 1771.9347 1714.5442 101.7011 -212385.7646 18218.8145 0.0000 0.0000 34348.4416 -155630.7377 297.8875 -189979.1793 -155536.0008 298.4724 -36.2932 -3.5702 562391.7047 4.5830 4.5988 PRESSURE: 7598000 67.3085 -30.8531 77.7388 -30.854 -0.160876 85.0887 77.7377 85.0889 72.1487 GPRESSURE: 7598000 78.409 -20.5513 47.8701 31.0953 101.69 71.4012 172.755 95.4295 69.127 PRESSAVG: 7598000 -17.6742 -0.765557 -21.4367 -0.765534 30.5336 9.61422 -21.4368 9.61419 -12.9406 GPRESSAVG: 7598000 -17.7536 -0.678777 -21.3997 -0.48833 30.533 9.5065 -21.1173 9.55849 -12.8846 TIMING: 7598000 CPU: 19756.5, 0.00257697/step Wall: 19756.5, 0.00257697/step, 1.71941 hours remaining, 211.156250 MB of memory in use. ENERGY: 7598000 606.6964 1776.0799 1734.5771 111.1229 -212289.3674 18316.7868 0.0000 0.0000 34437.2176 -155306.8867 298.6574 -189744.1043 -155213.4528 299.3227 46.4321 83.0754 560501.1605 -0.0271 -0.0351 PRESSURE: 7599000 -197.586 -180.222 119.276 -180.222 -189.544 163.208 119.276 163.207 -284.424 GPRESSURE: 7599000 -152.16 -122.899 105.709 -246.593 -147.87 169.87 164.234 168.263 -269.74 PRESSAVG: 7599000 -34.673 -1.87869 3.69497 -1.87868 13.4063 -23.4331 3.69498 -23.4331 20.7941 GPRESSAVG: 7599000 -34.4104 -1.92848 3.53066 -2.24155 13.3001 -23.0561 3.58872 -23.4588 20.5973 TIMING: 7599000 CPU: 19759.1, 0.00257533/step Wall: 19759.1, 0.00257533/step, 1.7176 hours remaining, 211.156250 MB of memory in use. ENERGY: 7599000 568.8141 1774.8964 1725.8487 92.9418 -211746.8070 17929.5268 0.0000 0.0000 34507.5052 -155147.2739 299.2670 -189654.7792 -155052.7823 299.4566 -223.8514 -189.9234 563570.2118 -0.1575 -0.1710 PRESSURE: 7600000 -51.6461 -42.3329 33.8563 -42.3334 -154.002 -150.203 33.8562 -150.205 -250.402 GPRESSURE: 7600000 -23.8801 66.028 2.35292 -154.293 -50.6367 -104.296 55.6022 -99.5204 -263.761 PRESSAVG: 7600000 23.7781 -4.28977 -8.92586 -4.28977 -6.13995 4.90011 -8.92587 4.90015 -24.1485 GPRESSAVG: 7600000 23.529 -3.96222 -8.83762 -4.48824 -6.22456 4.63203 -9.11743 5.05776 -24.2111 TIMING: 7600000 CPU: 19761.7, 0.00257615/step Wall: 19761.7, 0.00257615/step, 1.71743 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: 7600000 601.4165 1810.0247 1736.7090 103.0662 -211661.3094 17962.7538 0.0000 0.0000 34618.3650 -154828.9743 300.2284 -189447.3392 -154731.9214 300.0228 -152.0166 -112.7591 562725.0788 -2.1701 -2.3022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7600000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19765.8 LDB: ============== END OF LOAD BALANCING =============== 19765.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19765.8 LDB: ============= START OF LOAD BALANCING ============== 19766.1 LDB: Largest compute 5841 load 0.024886 is 20.9% of average load 0.119093 LDB: Average compute 0.001332 is 1.1% of average load 0.119093 LDB: TIME 19766.1 LOAD: AVG 0.119093 MAX 0.166578 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.898 MB LDB: TIME 19766.1 LOAD: AVG 0.119093 MAX 0.166578 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.098 MB LDB: TIME 19766.1 LOAD: AVG 0.119093 MAX 0.166578 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.098 MB LDB: ============== END OF LOAD BALANCING =============== 19766.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19766.1 PRESSURE: 7601000 -99.0701 36.0039 102.732 36.0037 -71.3276 68.5205 102.732 68.52 -272.2 GPRESSURE: 7601000 -123.913 14.0924 135.754 71.7792 -40.9202 164.523 112.59 -54.4459 -177.327 PRESSAVG: 7601000 -33.4054 -6.38353 -25.8936 -6.38348 7.57182 -2.066 -25.8936 -2.06601 29.3638 GPRESSAVG: 7601000 -33.4683 -6.06998 -26.3683 -6.09251 7.49645 -1.74653 -25.7097 -2.26974 29.5953 TIMING: 7601000 CPU: 19764.4, 0.00266456/step Wall: 19764.4, 0.00266456/step, 1.77564 hours remaining, 212.066406 MB of memory in use. ENERGY: 7601000 621.4424 1801.3224 1749.9047 102.2623 -212011.5762 17994.0657 0.0000 0.0000 34592.2162 -155150.3625 300.0016 -189742.5788 -155053.2820 300.4044 -147.5324 -114.0533 562617.3654 1.1767 1.2078 PRESSURE: 7602000 108.489 50.7619 113.318 50.7607 -78.851 128.049 113.316 128.05 84.8354 GPRESSURE: 7602000 161.275 45.4985 135.749 133.65 -25.1817 31.4733 159.014 132.318 88.5783 PRESSAVG: 7602000 -11.3848 19.8924 -6.3637 19.8924 15.5858 21.9707 -6.36371 21.9707 -13.2584 GPRESSAVG: 7602000 -11.3204 19.3879 -6.09897 19.9468 15.6911 21.5949 -6.00541 21.9705 -13.4927 TIMING: 7602000 CPU: 19766.9, 0.00257347/step Wall: 19766.9, 0.00257347/step, 1.71422 hours remaining, 212.269531 MB of memory in use. ENERGY: 7602000 598.6097 1765.7946 1759.4645 96.1336 -212214.1223 18256.0537 0.0000 0.0000 34360.8236 -155377.2426 297.9949 -189738.0661 -155286.1317 299.6821 38.1577 74.8905 561619.0011 -3.0191 -3.0407 PRESSURE: 7603000 -249.33 16.4613 39.7548 16.4624 97.6859 -158.691 39.7543 -158.691 -242.758 GPRESSURE: 7603000 -222.907 74.558 91.4386 57.6548 140.556 -168.328 39.9085 -100.541 -215.454 PRESSAVG: 7603000 6.78033 13.3697 -6.84305 13.3697 3.78376 -5.04804 -6.84304 -5.04801 -1.03112 GPRESSAVG: 7603000 6.92843 13.4713 -6.91637 13.2595 3.65529 -4.72392 -7.07482 -5.11938 -1.10178 TIMING: 7603000 CPU: 19769.5, 0.00257681/step Wall: 19769.5, 0.00257681/step, 1.71573 hours remaining, 212.269531 MB of memory in use. ENERGY: 7603000 629.6204 1747.0594 1721.9097 100.6719 -212370.8007 18113.6042 0.0000 0.0000 34489.6342 -155568.3010 299.1120 -190057.9352 -155471.4764 298.7244 -131.4674 -99.2684 562358.4469 3.1777 3.1606 PRESSURE: 7604000 -70.9556 -52.1166 -27.0489 -52.1163 -112.564 104.747 -27.0489 104.749 -94.8145 GPRESSURE: 7604000 -11.8695 -2.15478 -24.0357 -85.0767 -11.3323 79.5945 10.3439 124.47 -145.464 PRESSAVG: 7604000 -54.7128 -5.86809 -1.24058 -5.86805 12.3367 23.3412 -1.2406 23.3412 39.5813 GPRESSAVG: 7604000 -54.9244 -6.10672 -1.23378 -5.75935 12.3651 23.3321 -1.32594 23.2776 39.5495 TIMING: 7604000 CPU: 19772.1, 0.00257764/step Wall: 19772.1, 0.00257764/step, 1.71556 hours remaining, 212.269531 MB of memory in use. ENERGY: 7604000 649.3554 1854.8479 1744.8846 105.0719 -212958.1643 18447.8689 0.0000 0.0000 34456.3397 -155699.7959 298.8232 -190156.1357 -155610.6632 298.4757 -92.7779 -56.2221 560835.0715 -0.9316 -1.0033 LDB: ============= START OF LOAD BALANCING ============== 19776.1 LDB: ============== END OF LOAD BALANCING =============== 19776.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19776.1 LDB: ============= START OF LOAD BALANCING ============== 19776.4 LDB: Largest compute 5842 load 0.024736 is 20.8% of average load 0.119156 LDB: Average compute 0.001333 is 1.1% of average load 0.119156 LDB: TIME 19776.4 LOAD: AVG 0.119156 MAX 0.166392 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 19776.4 LOAD: AVG 0.119156 MAX 0.166392 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 19776.4 LOAD: AVG 0.119156 MAX 0.166392 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19776.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19776.4 PRESSURE: 7605000 -54.0789 14.3611 93.8869 14.3608 -270.748 -116.303 93.8861 -116.304 -43.9145 GPRESSURE: 7605000 -76.6577 0.535771 107.689 -85.9657 -227.302 -46.8733 75.1834 -176.952 29.6774 PRESSAVG: 7605000 -29.6737 1.2081 -1.9627 1.20812 14.6253 18.3602 -1.9627 18.3603 29.9384 GPRESSAVG: 7605000 -29.3964 1.96667 -1.85325 0.53307 14.4332 18.191 -2.15276 18.2881 29.9072 TIMING: 7605000 CPU: 19774.7, 0.00258912/step Wall: 19774.7, 0.00258912/step, 1.72248 hours remaining, 210.785156 MB of memory in use. ENERGY: 7605000 653.1045 1773.3026 1732.3778 109.2570 -212928.3523 18390.5272 0.0000 0.0000 34380.6153 -155889.1679 298.1665 -190269.7832 -155793.0215 298.4451 -122.9137 -91.4275 561777.4725 4.9633 4.9814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7605000 WRITING COORDINATES TO DCD FILE MD.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 70.3561 -1.98105 134.849 -1.98121 172.962 -81.3633 134.849 -81.3633 -60.737 GPRESSURE: 7606000 76.1743 -26.3543 59.6503 28.147 196.247 -102.298 135.825 -143.555 -2.43151 PRESSAVG: 7606000 -20.7789 -4.93305 49.9414 -4.93303 -14.3699 -34.4264 49.9414 -34.4264 44.1991 GPRESSAVG: 7606000 -20.7716 -5.39931 49.6694 -4.51473 -14.1868 -34.2029 49.854 -34.2454 44.2727 TIMING: 7606000 CPU: 19777.9, 0.00321769/step Wall: 19777.9, 0.00321769/step, 2.13976 hours remaining, 210.984375 MB of memory in use. ENERGY: 7606000 589.4141 1762.8480 1792.0758 98.5707 -213009.5943 18416.6749 0.0000 0.0000 34392.3362 -155957.6747 298.2682 -190350.0108 -155860.6675 297.6061 60.8603 89.9967 560335.2632 3.0168 3.1048 PRESSURE: 7607000 -354.429 139.573 -82.5091 139.573 -176.27 77.3144 -82.5098 77.315 72.1206 GPRESSURE: 7607000 -270.75 61.5069 -58.0995 177.465 -157.264 23.1758 -113.089 153.756 58.9365 PRESSAVG: 7607000 -0.402142 1.94767 4.02534 1.94768 17.761 -10.6265 4.02533 -10.6265 -7.22195 GPRESSAVG: 7607000 -0.130132 1.81255 4.29052 1.90002 17.4962 -10.4681 4.04713 -10.4077 -6.89059 TIMING: 7607000 CPU: 19780.5, 0.00257773/step Wall: 19780.5, 0.00257773/step, 1.71348 hours remaining, 210.984375 MB of memory in use. ENERGY: 7607000 638.9085 1818.1890 1765.7570 104.6997 -212315.9228 18097.2500 0.0000 0.0000 34393.0734 -155498.0452 298.2746 -189891.1186 -155405.1408 298.3234 -152.8598 -123.0258 562535.2190 3.3790 3.4918 PRESSURE: 7608000 -82.2677 160.571 176.893 160.573 117.436 -28.6591 176.894 -28.6601 -138.824 GPRESSURE: 7608000 -93.054 210.361 166.291 124.191 216.569 -81.8082 203.504 56.6457 -139.313 PRESSAVG: 7608000 -8.96601 9.44634 9.87625 9.44635 13.9547 -15.7697 9.87626 -15.7698 4.53802 GPRESSAVG: 7608000 -9.04445 9.5157 9.97317 9.21122 14.0967 -15.6383 9.81071 -16.2256 4.62492 TIMING: 7608000 CPU: 19783, 0.00258159/step Wall: 19783, 0.00258159/step, 1.71532 hours remaining, 210.984375 MB of memory in use. ENERGY: 7608000 584.2108 1774.5713 1771.7949 108.9850 -212331.4387 18154.5579 0.0000 0.0000 34517.9971 -155419.3217 299.3580 -189937.3188 -155319.5893 299.7799 -34.5521 -5.2660 561690.0105 3.1756 3.2257 LDB: ============= START OF LOAD BALANCING ============== 19787.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19787.1 LDB: =============== DONE WITH MIGRATION ================ 19787.1 LDB: ============= START OF LOAD BALANCING ============== 19787.4 LDB: Largest compute 5842 load 0.024224 is 20.3% of average load 0.119229 LDB: Average compute 0.001335 is 1.1% of average load 0.119229 LDB: TIME 19787.4 LOAD: AVG 0.119229 MAX 0.166025 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 19787.4 LOAD: AVG 0.119229 MAX 0.166025 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: TIME 19787.4 LOAD: AVG 0.119229 MAX 0.166025 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: ============== END OF LOAD BALANCING =============== 19787.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19787.4 PRESSURE: 7609000 -73.4276 152.994 -4.40695 152.996 -116.307 215.217 -4.40712 215.216 -231.718 GPRESSURE: 7609000 -73.8988 184.528 -65.3093 142.285 -80.1103 167.543 18.2864 237.776 -179.54 PRESSAVG: 7609000 8.42977 -18.0649 -12.1267 -18.0649 6.56291 11.2388 -12.1267 11.2388 -29.538 GPRESSAVG: 7609000 8.31828 -17.9681 -12.0445 -17.7299 6.34246 10.8862 -12.1279 11.8061 -29.4727 TIMING: 7609000 CPU: 19785.6, 0.00259728/step Wall: 19785.6, 0.00259728/step, 1.72503 hours remaining, 211.355469 MB of memory in use. ENERGY: 7609000 597.7484 1793.1125 1730.2836 113.2052 -211977.1607 17947.4895 0.0000 0.0000 34519.2710 -155276.0506 299.3690 -189795.3216 -155188.7059 299.4564 -140.4842 -111.1831 562420.5998 -4.8484 -4.9373 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7610000 WRITING COORDINATES TO RESTART FILE AT STEP 7610000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7610000 -19.7173 -19.0026 -74.5001 -19.0028 -129.597 99.9275 -74.4998 99.9274 -46.9541 GPRESSURE: 7610000 -17.1201 0.212359 -59.7446 -27.8069 -86.324 62.5561 -83.9219 61.4481 -9.37563 PRESSAVG: 7610000 2.77295 -6.72175 -2.90606 -6.72173 11.2226 20.6313 -2.90606 20.6314 -21.3012 GPRESSAVG: 7610000 2.55391 -6.88113 -2.96977 -7.08615 11.4114 21.0399 -2.87207 20.2674 -21.5227 TIMING: 7610000 CPU: 19788.2, 0.00258782/step Wall: 19788.2, 0.00258782/step, 1.71803 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: 7610000 614.2064 1745.7332 1774.5552 104.1143 -212208.3699 18072.4504 0.0000 0.0000 34316.4430 -155580.8674 297.6100 -189897.3105 -155476.6734 298.9020 -65.4228 -37.6066 561934.1224 -2.4352 -2.5191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7610000 WRITING VELOCITIES TO RESTART FILE AT STEP 7610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7611000 -391.497 0.901842 -43.636 0.903075 -57.2628 -132.814 -43.6362 -132.815 -297.532 GPRESSURE: 7611000 -363.507 -25.7178 -103.229 14.2458 -62.2627 -37.6146 -69.388 -185.97 -217.934 PRESSAVG: 7611000 -8.54825 17.4708 12.0842 17.4708 4.57179 -19.8543 12.0842 -19.8543 3.33362 GPRESSAVG: 7611000 -8.29851 17.4313 11.4092 17.703 4.29568 -19.7372 12.2367 -19.2837 3.39457 TIMING: 7611000 CPU: 19790.8, 0.00259416/step Wall: 19790.8, 0.00259416/step, 1.72152 hours remaining, 211.355469 MB of memory in use. ENERGY: 7611000 586.5767 1825.2012 1765.9727 95.6688 -212384.4900 18143.2367 0.0000 0.0000 34725.9161 -155241.9177 301.1612 -189967.8339 -155142.3190 299.0499 -248.7639 -214.5678 565337.6933 -0.2143 -0.2027 PRESSURE: 7612000 96.2394 77.391 8.97405 77.3904 -71.5545 -88.6692 8.97395 -88.6669 75.6627 GPRESSURE: 7612000 109.069 90.8764 33.6631 1.69612 -2.26223 -104.431 47.8265 -49.2444 94.738 PRESSAVG: 7612000 -15.9002 17.4279 0.285884 17.4278 -3.84022 11.5184 0.285901 11.5184 20.4297 GPRESSAVG: 7612000 -16.1439 17.057 0.638822 17.6811 -3.61389 11.6659 0.52568 11.2483 20.307 TIMING: 7612000 CPU: 19793.4, 0.00258591/step Wall: 19793.4, 0.00258591/step, 1.71532 hours remaining, 211.355469 MB of memory in use. ENERGY: 7612000 612.3564 1785.2600 1737.5943 103.2644 -212185.6861 18450.7782 0.0000 0.0000 34361.4317 -155135.0011 298.0002 -189496.4328 -155032.2508 299.7398 33.4492 67.1817 563608.2155 0.2298 0.1831 LDB: ============= START OF LOAD BALANCING ============== 19797.5 LDB: ============== END OF LOAD BALANCING =============== 19797.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19797.5 LDB: ============= START OF LOAD BALANCING ============== 19797.7 LDB: Largest compute 5842 load 0.023941 is 20.1% of average load 0.119206 LDB: Average compute 0.001331 is 1.1% of average load 0.119206 LDB: TIME 19797.7 LOAD: AVG 0.119206 MAX 0.165723 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 19797.7 LOAD: AVG 0.119206 MAX 0.165723 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 19797.7 LOAD: AVG 0.119206 MAX 0.165723 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 19797.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19797.7 PRESSURE: 7613000 19.3202 -21.9903 93.7709 -21.9905 -185.913 112.846 93.7702 112.846 -57.3865 GPRESSURE: 7613000 15.9685 -67.049 171.165 39.4963 -50.9278 85.7593 -9.57604 64.4875 -94.1989 PRESSAVG: 7613000 23.1961 4.40719 -20.2997 4.40722 3.75057 20.9235 -20.2997 20.9235 -15.7359 GPRESSAVG: 7613000 23.0981 4.76775 -20.1278 3.65988 3.59639 20.75 -20.5914 21.0552 -15.6999 TIMING: 7613000 CPU: 19796, 0.0025891/step Wall: 19796, 0.0025891/step, 1.71672 hours remaining, 211.296875 MB of memory in use. ENERGY: 7613000 586.5588 1827.9467 1729.5202 106.1438 -212134.7353 18180.6973 0.0000 0.0000 34443.3818 -155260.4868 298.7109 -189703.8685 -155175.4347 300.1887 -74.6598 -43.0527 561840.0220 3.7369 3.6649 PRESSURE: 7614000 -229.09 10.2277 7.29726 10.2285 -109.323 50.7538 7.29706 50.7542 206.854 GPRESSURE: 7614000 -162.201 15.1831 -86.4068 41.205 -100.467 143.008 0.876819 -82.9619 234.783 PRESSAVG: 7614000 0.518374 -0.721216 -0.782983 -0.721199 1.18997 -3.38546 -0.782974 -3.38544 0.942119 GPRESSAVG: 7614000 0.606154 -1.12454 -1.06066 -0.244006 1.29229 -3.71761 -0.766618 -3.83618 0.769763 TIMING: 7614000 CPU: 19798.6, 0.00257737/step Wall: 19798.6, 0.00257737/step, 1.70822 hours remaining, 211.296875 MB of memory in use. ENERGY: 7614000 603.1315 1813.6296 1750.8828 105.3885 -212393.0654 18326.6421 0.0000 0.0000 34351.6280 -155441.7630 297.9151 -189793.3910 -155351.2052 299.1039 -43.8528 -9.2950 563067.0886 0.8835 0.8894 PRESSURE: 7615000 74.8069 -25.1366 -80.9816 -25.1364 -14.5689 26.7071 -80.9819 26.7067 -102.989 GPRESSURE: 7615000 118.71 -1.1648 -61.7676 -42.8353 -19.2792 -23.175 -94.22 -12.9492 -47.3589 PRESSAVG: 7615000 -3.85293 -19.7283 -23.0163 -19.7283 6.04893 16.9458 -23.0163 16.9458 -16.484 GPRESSAVG: 7615000 -3.73188 -19.2623 -22.8514 -19.8132 5.71633 16.9537 -22.7404 17.0629 -16.4136 TIMING: 7615000 CPU: 19801.2, 0.0025799/step Wall: 19801.2, 0.0025799/step, 1.70918 hours remaining, 211.296875 MB of memory in use. ENERGY: 7615000 579.8512 1805.9632 1760.1246 105.1420 -212467.9297 18222.9995 0.0000 0.0000 34618.1882 -155375.6609 300.2269 -189993.8491 -155282.2216 299.3522 -14.2503 17.3572 559765.4946 -4.7627 -4.8097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7615000 WRITING COORDINATES TO DCD FILE MD.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 309.235 -53.7157 -84.5461 -53.7168 278.151 -92.6835 -84.5444 -92.6824 140.621 GPRESSURE: 7616000 306.645 -83.0197 -145.198 -33.3702 325.75 -46.8846 -81.2419 -57.4798 194.574 PRESSAVG: 7616000 -9.24866 -0.0254119 -15.6177 -0.0254605 19.4065 22.3293 -15.6177 22.3293 -9.98723 GPRESSAVG: 7616000 -9.27801 -0.349405 -16.0114 -0.086196 19.393 22.7594 -15.8246 22.1704 -10.2332 TIMING: 7616000 CPU: 19803.8, 0.00266087/step Wall: 19803.8, 0.00266087/step, 1.76209 hours remaining, 211.296875 MB of memory in use. ENERGY: 7616000 593.3130 1756.3687 1752.2912 97.7787 -212725.6041 18687.2518 0.0000 0.0000 34381.9707 -155456.6300 298.1783 -189838.6007 -155367.8959 299.2627 242.6691 275.6565 561288.5396 0.0569 -0.0394 LDB: ============= START OF LOAD BALANCING ============== 19807.9 LDB: ============== END OF LOAD BALANCING =============== 19807.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19807.9 LDB: ============= START OF LOAD BALANCING ============== 19808.1 LDB: Largest compute 5842 load 0.024001 is 20.1% of average load 0.119169 LDB: Average compute 0.001333 is 1.1% of average load 0.119169 LDB: TIME 19808.1 LOAD: AVG 0.119169 MAX 0.165971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 19808.1 LOAD: AVG 0.119169 MAX 0.165971 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 19808.1 LOAD: AVG 0.119169 MAX 0.165971 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 19808.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19808.1 PRESSURE: 7617000 -128.173 -0.340501 -51.8308 -0.340796 -55.0531 -74.2107 -51.8307 -74.2125 147.813 GPRESSURE: 7617000 -100.398 44.2498 -79.7265 -16.8378 -14.0201 -110.131 -11.6385 -65.4853 173.893 PRESSAVG: 7617000 19.0327 2.56843 -10.6841 2.56844 0.00112408 3.69884 -10.6841 3.69891 -7.72627 GPRESSAVG: 7617000 18.8985 2.43463 -10.6362 2.4407 0.0964893 3.04443 -10.3853 4.15626 -7.88369 TIMING: 7617000 CPU: 19806.4, 0.00260239/step Wall: 19806.4, 0.00260239/step, 1.72264 hours remaining, 211.355469 MB of memory in use. ENERGY: 7617000 580.3392 1833.6051 1750.3116 101.2628 -212499.3140 18474.2745 0.0000 0.0000 34297.2408 -155462.2800 297.4435 -189759.5208 -155371.2351 299.0027 -11.8043 19.8251 563329.7043 3.7692 3.7038 PRESSURE: 7618000 36.9299 22.7712 -146.656 22.7714 -169.024 35.0416 -146.656 35.0406 -1.31591 GPRESSURE: 7618000 90.4314 9.94875 -140.353 4.85692 -161.513 51.5301 -78.1493 3.335 49.2896 PRESSAVG: 7618000 -13.0244 -7.91784 -13.5629 -7.91783 8.88639 -5.82949 -13.5628 -5.82953 4.94924 GPRESSAVG: 7618000 -12.9662 -7.97011 -13.5268 -8.2957 8.8792 -5.73894 -14.1772 -6.20433 5.008 TIMING: 7618000 CPU: 19809, 0.0025752/step Wall: 19809, 0.0025752/step, 1.70392 hours remaining, 211.554688 MB of memory in use. ENERGY: 7618000 614.2916 1784.4431 1741.4792 108.2209 -212512.7837 18289.1258 0.0000 0.0000 34386.5790 -155588.6442 298.2182 -189975.2232 -155501.9288 298.7065 -44.4700 -7.2641 562236.7367 0.2704 0.3070 PRESSURE: 7619000 -87.6946 11.8289 31.6377 11.829 -159.365 -68.5761 31.6373 -68.5755 -153.782 GPRESSURE: 7619000 -55.1661 56.0935 16.2134 -80.7948 -151.381 -53.3274 14.8201 -49.4908 -96.2398 PRESSAVG: 7619000 -17.5317 24.9214 -7.6595 24.9214 27.0765 1.42872 -7.65949 1.42874 -12.1665 GPRESSAVG: 7619000 -17.435 24.6169 -7.85278 25.0452 27.2078 1.84568 -7.64131 1.32541 -12.5216 TIMING: 7619000 CPU: 19811.6, 0.00258164/step Wall: 19811.6, 0.00258164/step, 1.70747 hours remaining, 211.554688 MB of memory in use. ENERGY: 7619000 570.4559 1794.5633 1732.1679 101.5164 -212270.1433 18173.3958 0.0000 0.0000 34549.1387 -155348.9052 299.6280 -189898.0439 -155259.7844 299.2267 -133.6138 -100.9291 562135.2522 -0.8739 -0.9163 PRESSURE: 7620000 122.713 2.70387 148.616 2.70445 -21.9435 70.2376 148.615 70.2385 116.245 GPRESSURE: 7620000 107.91 38.881 75.0431 -19.8943 68.6912 90.9718 147.807 135.905 141.224 PRESSAVG: 7620000 6.07123 -11.2974 -6.84383 -11.2975 -38.1712 26.6139 -6.8438 26.6139 20.7961 GPRESSAVG: 7620000 5.97865 -10.523 -6.57591 -11.163 -38.3005 26.2644 -6.38948 26.7805 21.0581 TIMING: 7620000 CPU: 19814.2, 0.00258854/step Wall: 19814.2, 0.00258854/step, 1.71131 hours remaining, 211.554688 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: 7620000 593.3892 1778.1586 1733.2359 100.7159 -212502.6496 18297.2723 0.0000 0.0000 34570.3085 -155429.5692 299.8116 -189999.8776 -155341.9239 299.3411 72.3380 105.9416 561305.3767 -3.7680 -3.7546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7620000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19818.2 LDB: ============== END OF LOAD BALANCING =============== 19818.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19818.2 LDB: ============= START OF LOAD BALANCING ============== 19818.5 LDB: Largest compute 5842 load 0.024749 is 20.8% of average load 0.119259 LDB: Average compute 0.001334 is 1.1% of average load 0.119259 LDB: TIME 19818.5 LOAD: AVG 0.119259 MAX 0.168767 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 19818.5 LOAD: AVG 0.119259 MAX 0.168767 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: TIME 19818.5 LOAD: AVG 0.119259 MAX 0.168767 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: ============== END OF LOAD BALANCING =============== 19818.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19818.5 PRESSURE: 7621000 57.5681 54.5404 66.2399 54.5387 25.0062 -47.7384 66.2389 -47.7381 4.26152 GPRESSURE: 7621000 13.3682 66.9148 16.5139 22.39 77.1839 -10.1247 81.3481 -64.7011 92.3509 PRESSAVG: 7621000 7.18788 3.21648 -7.49484 3.21646 -22.092 -10.5248 -7.49485 -10.5248 47.6916 GPRESSAVG: 7621000 7.23783 2.97524 -7.11103 2.96384 -22.134 -10.4092 -7.8614 -11.1278 47.7056 TIMING: 7621000 CPU: 19816.8, 0.00262732/step Wall: 19816.8, 0.00262732/step, 1.73622 hours remaining, 211.359375 MB of memory in use. ENERGY: 7621000 602.0748 1802.9524 1766.0461 105.2223 -212764.3917 18448.3245 0.0000 0.0000 34423.9377 -155615.8339 298.5422 -190039.7716 -155517.1253 298.9826 28.9453 60.9677 562681.6155 10.9292 10.9365 PRESSURE: 7622000 91.6309 141.68 -41.1182 141.68 103.609 71.4464 -41.1186 71.4468 -190.345 GPRESSURE: 7622000 84.683 122.298 -88.2789 132.495 99.7275 79.5907 -26.0939 60.8326 -96.3541 PRESSAVG: 7622000 -25.8082 7.63633 2.56065 7.63633 35.6731 2.16335 2.56064 2.16333 -12.7574 GPRESSAVG: 7622000 -25.8509 7.80972 2.12953 7.89669 35.5919 2.06122 2.87926 2.78378 -12.8322 TIMING: 7622000 CPU: 19819.4, 0.00257293/step Wall: 19819.4, 0.00257293/step, 1.69956 hours remaining, 211.359375 MB of memory in use. ENERGY: 7622000 600.4100 1783.4810 1741.6379 103.5907 -212326.1859 18141.1598 0.0000 0.0000 34458.9169 -155496.9895 298.8456 -189955.9064 -155401.5152 299.0017 1.6316 29.3521 560488.6983 -0.9642 -1.0304 PRESSURE: 7623000 -314.125 -105.744 92.9535 -105.745 -271.327 -211.196 92.9537 -211.194 -425.944 GPRESSURE: 7623000 -288.202 -120.176 69.5866 -51.8108 -231.354 -124.426 133.424 -233.156 -388.678 PRESSAVG: 7623000 -3.48897 6.37744 -1.87933 6.37743 -8.10947 15.9126 -1.87931 15.9126 15.2144 GPRESSAVG: 7623000 -3.47037 6.25476 -1.84276 6.57386 -8.21899 15.5015 -1.87115 16.0449 15.3388 TIMING: 7623000 CPU: 19822, 0.0025872/step Wall: 19822, 0.0025872/step, 1.70827 hours remaining, 211.359375 MB of memory in use. ENERGY: 7623000 612.2721 1782.3127 1755.4300 116.4423 -212215.1304 18045.5146 0.0000 0.0000 34501.1621 -155401.9967 299.2120 -189903.1588 -155319.3083 299.2875 -337.1319 -302.7447 564208.5108 1.2053 1.2165 PRESSURE: 7624000 -130.965 -114.83 6.35496 -114.83 -21.8873 60.3054 6.35504 60.3067 194.252 GPRESSURE: 7624000 -4.25493 -103.096 22.9986 -84.7214 -28.5554 104.551 61.9562 75.6268 183.027 PRESSAVG: 7624000 -50.7381 -1.61996 29.4688 -1.61992 30.1566 -9.67441 29.4687 -9.67441 17.3118 GPRESSAVG: 7624000 -50.7193 -1.23195 29.6011 -2.16607 30.2344 -9.53853 28.8912 -10.4508 17.1182 TIMING: 7624000 CPU: 19824.5, 0.00258178/step Wall: 19824.5, 0.00258178/step, 1.70398 hours remaining, 211.359375 MB of memory in use. ENERGY: 7624000 621.0709 1835.7359 1748.9493 93.6355 -212362.1261 18332.0026 0.0000 0.0000 34398.0254 -155332.7065 298.3175 -189730.7319 -155240.9298 298.6343 13.7999 50.0723 561328.1672 -1.0899 -1.1222 LDB: ============= START OF LOAD BALANCING ============== 19828.6 LDB: ============== END OF LOAD BALANCING =============== 19828.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19828.6 LDB: ============= START OF LOAD BALANCING ============== 19828.8 LDB: Largest compute 5842 load 0.024745 is 20.8% of average load 0.119104 LDB: Average compute 0.001333 is 1.1% of average load 0.119104 LDB: TIME 19828.8 LOAD: AVG 0.119104 MAX 0.165986 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 19828.8 LOAD: AVG 0.119104 MAX 0.165986 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: TIME 19828.8 LOAD: AVG 0.119104 MAX 0.165986 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19828.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19828.8 WRITING COORDINATES TO DCD FILE MD.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: 7625000 -103.408 38.8122 -3.72346 38.8113 -44.2811 -99.3407 -3.72314 -99.3398 156.596 GPRESSURE: 7625000 -106.554 43.3828 -79.6837 47.5812 -0.466287 -91.112 -22.0446 -103.528 201.133 PRESSAVG: 7625000 -9.24396 1.19832 7.98867 1.19831 15.4919 26.8848 7.98866 26.8848 -6.72113 GPRESSAVG: 7625000 -9.05474 0.645264 8.07306 1.51769 15.0606 26.6766 7.95265 27.0685 -6.53045 TIMING: 7625000 CPU: 19827.2, 0.00261858/step Wall: 19827.2, 0.00261858/step, 1.72754 hours remaining, 211.625000 MB of memory in use. ENERGY: 7625000 612.9648 1818.8414 1711.0256 96.9539 -212099.4064 18293.7677 0.0000 0.0000 34230.6301 -155335.2229 296.8658 -189565.8530 -155245.7982 298.7791 2.9688 31.3710 562132.5982 -0.1577 -0.1749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7625000 PRESSURE: 7626000 -45.7934 25.838 21.9848 25.8383 -46.7171 -49.3923 21.9851 -49.3915 140.989 GPRESSURE: 7626000 -3.18713 6.54169 16.9022 52.0007 -18.273 -38.0065 -26.6505 -101.624 170.138 PRESSAVG: 7626000 -16.5968 -11.4468 -7.92678 -11.4468 -15.4506 2.14978 -7.92676 2.14978 22.3275 GPRESSAVG: 7626000 -16.7182 -11.4666 -7.92789 -11.6042 -14.9444 1.59793 -7.516 2.59737 21.9785 TIMING: 7626000 CPU: 19829.7, 0.00257422/step Wall: 19829.7, 0.00257422/step, 1.69756 hours remaining, 211.625000 MB of memory in use. ENERGY: 7626000 589.2764 1760.0680 1745.7545 103.1433 -212848.5152 18472.2825 0.0000 0.0000 34615.0486 -155562.9419 300.1997 -190177.9905 -155475.1317 298.6638 16.1595 49.5594 561230.4538 -3.2400 -3.2281 PRESSURE: 7627000 -82.8408 -15.9078 -121.185 -15.9076 -19.6085 -49.5205 -121.185 -49.5206 25.8383 GPRESSURE: 7627000 -32.7899 -1.79806 -94.7397 -18.9527 -34.4674 -163.089 -168.318 100.468 89.0539 PRESSAVG: 7627000 8.46964 9.47536 -9.53657 9.47536 -44.1348 6.88029 -9.53654 6.88026 36.1629 GPRESSAVG: 7627000 8.3248 9.75434 -9.43583 9.01587 -43.9636 6.90689 -9.54553 6.87231 36.1067 TIMING: 7627000 CPU: 19832.3, 0.00257254/step Wall: 19832.3, 0.00257254/step, 1.69574 hours remaining, 211.625000 MB of memory in use. ENERGY: 7627000 592.6511 1769.2460 1761.9373 96.4236 -212320.2472 18414.5739 0.0000 0.0000 34304.0252 -155381.3901 297.5023 -189685.4153 -155288.5750 298.6552 -25.5370 7.2655 563327.2171 0.1659 0.1560 PRESSURE: 7628000 77.4831 -58.8567 75.1112 -58.8565 115.105 -66.8163 75.1116 -66.8161 -225.97 GPRESSURE: 7628000 42.8876 -19.0918 30.1032 -68.8708 156.679 -42.3352 132.679 -121.909 -134.849 PRESSAVG: 7628000 23.7743 -0.617107 -7.546 -0.617092 -31.1238 31.3176 -7.54601 31.3176 20.498 GPRESSAVG: 7628000 23.5093 -0.565474 -7.95734 -0.0529681 -31.1168 31.9279 -7.66257 30.6511 20.9025 TIMING: 7628000 CPU: 19834.9, 0.00258506/step Wall: 19834.9, 0.00258506/step, 1.70327 hours remaining, 211.625000 MB of memory in use. ENERGY: 7628000 592.1386 1795.8966 1732.9999 97.8248 -212206.3354 18175.1689 0.0000 0.0000 34444.8230 -155367.4836 298.7234 -189812.3066 -155281.0955 299.3989 -11.1275 21.5724 562086.4661 4.3828 4.4317 LDB: ============= START OF LOAD BALANCING ============== 19838.9 LDB: ============== END OF LOAD BALANCING =============== 19838.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19838.9 LDB: ============= START OF LOAD BALANCING ============== 19839.2 LDB: Largest compute 5841 load 0.023661 is 19.9% of average load 0.119129 LDB: Average compute 0.001331 is 1.1% of average load 0.119129 LDB: TIME 19839.2 LOAD: AVG 0.119129 MAX 0.164181 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 19839.2 LOAD: AVG 0.119129 MAX 0.164181 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 19839.2 LOAD: AVG 0.119129 MAX 0.164181 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 19839.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19839.2 PRESSURE: 7629000 -20.8376 -65.4177 -46.8246 -65.4173 -70.1597 177.832 -46.8237 177.833 -1.47672 GPRESSURE: 7629000 4.33278 -29.8451 -78.9405 -41.4202 -67.3467 139.354 -124.339 144.7 69.1746 PRESSAVG: 7629000 -22.5258 -7.45592 -19.5832 -7.4559 1.44962 -6.65487 -19.5832 -6.65486 18.3722 GPRESSAVG: 7629000 -22.3998 -7.3189 -19.7774 -7.70162 1.44015 -6.83024 -19.5005 -6.42048 18.2968 TIMING: 7629000 CPU: 19837.5, 0.0025752/step Wall: 19837.5, 0.0025752/step, 1.69606 hours remaining, 212.183594 MB of memory in use. ENERGY: 7629000 610.0455 1782.5356 1734.9456 94.8471 -211881.1758 18217.6933 0.0000 0.0000 34515.9230 -154925.1858 299.3400 -189441.1088 -154832.5662 299.6288 -30.8247 2.0536 563553.2694 -0.9013 -0.8876 PRESSURE: 7630000 -455.517 -185.434 234.6 -185.434 -310.042 37.9966 234.599 37.9962 -50.6359 GPRESSURE: 7630000 -384.437 -199.365 181.046 -131.061 -289.768 10.9816 318.003 50.2143 -44.9625 PRESSAVG: 7630000 -20.8731 -31.0206 -40.6572 -31.0206 16.4085 -17.9537 -40.6572 -17.9537 1.12684 GPRESSAVG: 7630000 -20.8873 -31.5763 -40.3541 -30.6986 16.4148 -17.9791 -40.7921 -17.5752 1.3234 TIMING: 7630000 CPU: 19840, 0.00256436/step Wall: 19840, 0.00256436/step, 1.6882 hours remaining, 212.183594 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: 7630000 647.6454 1835.2415 1750.6589 102.6788 -212611.3619 18126.0766 0.0000 0.0000 34580.9537 -155568.1071 299.9040 -190149.0608 -155471.3608 299.6724 -272.0653 -239.7225 562847.4800 -1.1126 -1.0497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7630000 WRITING COORDINATES TO DCD FILE MD.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 78.7466 70.6798 36.5987 70.6806 -72.2661 128.398 36.5986 128.397 -87.5459 GPRESSURE: 7631000 111.76 3.69527 14.7319 74.4285 -58.0601 154.925 18.4468 63.9837 -32.3412 PRESSAVG: 7631000 -2.45219 0.418235 17.53 0.418215 0.281664 14.8629 17.53 14.8629 4.53647 GPRESSAVG: 7631000 -2.39751 0.448061 17.2823 0.0662582 0.482012 15.1911 17.7839 14.6645 4.41509 TIMING: 7631000 CPU: 19842.7, 0.00270021/step Wall: 19842.7, 0.00270021/step, 1.77689 hours remaining, 212.183594 MB of memory in use. ENERGY: 7631000 617.1023 1804.4124 1749.0705 106.4749 -212408.1356 18223.4375 0.0000 0.0000 34208.0418 -155699.5962 296.6699 -189907.6380 -155599.0278 299.4869 -27.0218 7.1197 562066.7511 0.7886 0.8332 PRESSURE: 7632000 -86.8144 -21.3386 72.8402 -21.3389 -123.962 -91.5245 72.8392 -91.525 -256.83 GPRESSURE: 7632000 -80.3403 -21.7643 36.486 -58.3819 -100.592 -87.9114 36.1268 -32.3238 -186.744 PRESSAVG: 7632000 -13.618 -16.1519 14.3858 -16.1519 28.1932 40.0772 14.3858 40.0772 -21.2237 GPRESSAVG: 7632000 -14.2203 -15.8864 14.6363 -16.0864 28.3087 39.6982 14.252 40.1645 -20.7808 TIMING: 7632000 CPU: 19845.3, 0.00256694/step Wall: 19845.3, 0.00256694/step, 1.68847 hours remaining, 212.183594 MB of memory in use. ENERGY: 7632000 612.4173 1802.7947 1739.2447 88.0976 -212898.6802 18291.8062 0.0000 0.0000 34303.3401 -156060.9797 297.4964 -190364.3198 -155968.5126 297.5186 -155.8687 -122.5588 561770.5466 -2.2162 -2.2308 LDB: ============= START OF LOAD BALANCING ============== 19849.3 LDB: ============== END OF LOAD BALANCING =============== 19849.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19849.3 LDB: ============= START OF LOAD BALANCING ============== 19849.6 LDB: Largest compute 5842 load 0.022982 is 19.3% of average load 0.119104 LDB: Average compute 0.001334 is 1.1% of average load 0.119104 LDB: TIME 19849.6 LOAD: AVG 0.119104 MAX 0.164252 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.594 MB LDB: TIME 19849.6 LOAD: AVG 0.119104 MAX 0.164252 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: TIME 19849.6 LOAD: AVG 0.119104 MAX 0.164252 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19849.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19849.6 PRESSURE: 7633000 -249.412 35.4319 54.8534 35.4325 136.327 -29.2267 54.8542 -29.2263 211.142 GPRESSURE: 7633000 -190.015 128.425 60.0796 -0.598353 186.265 30.7595 38.572 -8.17118 204.333 PRESSAVG: 7633000 -3.21427 -2.25484 -37.6971 -2.25486 28.5592 -3.83639 -37.6971 -3.83641 -19.2593 GPRESSAVG: 7633000 -2.79598 -1.74403 -37.5143 -2.55335 28.0628 -3.80403 -37.6462 -4.12721 -19.3517 TIMING: 7633000 CPU: 19847.9, 0.00258628/step Wall: 19847.9, 0.00258628/step, 1.70048 hours remaining, 209.867188 MB of memory in use. ENERGY: 7633000 592.4459 1785.5249 1748.6639 92.6923 -212581.7834 18401.0011 0.0000 0.0000 34387.6270 -155573.8284 298.2273 -189961.4554 -155487.4689 297.9172 32.6857 66.8609 561578.2818 2.0285 1.9717 PRESSURE: 7634000 -82.5999 -120.405 122.87 -120.405 38.9471 173.033 122.87 173.033 -117.788 GPRESSURE: 7634000 -57.8382 -140.176 128.388 -81.6723 85.7375 257.09 -9.97376 146.789 -84.1103 PRESSAVG: 7634000 -37.3629 -10.7937 13.9539 -10.7937 -5.52646 17.9745 13.9539 17.9746 48.3087 GPRESSAVG: 7634000 -37.2808 -11.173 14.025 -9.98262 -5.34407 18.1031 13.7707 17.9014 48.2295 TIMING: 7634000 CPU: 19850.5, 0.00257973/step Wall: 19850.5, 0.00257973/step, 1.69545 hours remaining, 209.867188 MB of memory in use. ENERGY: 7634000 602.5185 1708.4183 1750.4030 95.1121 -212310.9585 18113.8832 0.0000 0.0000 34792.8153 -155247.8081 301.7413 -190040.6234 -155153.3480 298.9133 -53.8136 -18.7370 561353.6119 1.8064 1.8682 PRESSURE: 7635000 226.777 -38.1069 -8.91946 -38.1078 -162.753 -171.515 -8.91943 -171.515 -203.285 GPRESSURE: 7635000 238.432 -9.5504 -24.8061 -26.0615 -105.034 -186.062 50.4937 -180.459 -166.277 PRESSAVG: 7635000 8.93279 -26.3726 -0.619157 -26.3726 11.8252 -10.9794 -0.619194 -10.9795 -4.28442 GPRESSAVG: 7635000 8.6949 -26.3026 -0.548165 -26.5106 11.8989 -11.1786 -0.614736 -10.6177 -4.34419 TIMING: 7635000 CPU: 19853, 0.00257919/step Wall: 19853, 0.00257919/step, 1.69438 hours remaining, 209.867188 MB of memory in use. ENERGY: 7635000 598.0950 1750.4677 1762.4955 96.3098 -212283.7385 18219.0072 0.0000 0.0000 34459.4388 -155397.9244 298.8501 -189857.3632 -155315.2266 299.1074 -46.4203 -10.9597 562244.9284 5.4912 5.4165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7635000 WRITING COORDINATES TO DCD FILE MD.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 18.9438 -40.665 -46.9006 -40.6654 2.46425 114.315 -46.9015 114.316 -26.772 GPRESSURE: 7636000 68.968 -83.2312 -40.8351 2.26949 42.6569 100.052 -104.973 87.8591 -11.2444 PRESSAVG: 7636000 30.4286 -10.1908 -24.5158 -10.1908 32.2246 1.93679 -24.5158 1.93681 -62.4649 GPRESSAVG: 7636000 30.6224 -10.4298 -24.2868 -10.3863 32.2094 2.2771 -24.4643 1.87733 -62.4513 TIMING: 7636000 CPU: 19855.6, 0.0026082/step Wall: 19855.6, 0.0026082/step, 1.71272 hours remaining, 209.867188 MB of memory in use. ENERGY: 7636000 591.9949 1779.3482 1723.8581 99.1376 -212250.6898 18131.2568 0.0000 0.0000 34713.7565 -155211.3377 301.0557 -189925.0942 -155124.0570 299.0754 -1.7880 33.4602 560881.2086 0.0628 0.1268 LDB: ============= START OF LOAD BALANCING ============== 19859.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19859.7 LDB: =============== DONE WITH MIGRATION ================ 19859.7 LDB: ============= START OF LOAD BALANCING ============== 19859.9 LDB: Largest compute 5842 load 0.024343 is 20.4% of average load 0.119184 LDB: Average compute 0.001335 is 1.1% of average load 0.119184 LDB: TIME 19859.9 LOAD: AVG 0.119184 MAX 0.166023 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.434 MB LDB: TIME 19859.9 LOAD: AVG 0.119184 MAX 0.166023 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.504 MB LDB: TIME 19859.9 LOAD: AVG 0.119184 MAX 0.166023 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.504 MB LDB: ============== END OF LOAD BALANCING =============== 19860 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19860 PRESSURE: 7637000 147.04 15.7583 113.543 15.7576 -32.3944 -169.293 113.543 -169.292 127.424 GPRESSURE: 7637000 190.66 -23.7771 126.031 0.253402 -6.80295 -131.814 137.769 -119.986 156.445 PRESSAVG: 7637000 11.7969 -0.0613366 -5.18564 -0.061328 -45.6573 -6.76473 -5.18563 -6.76479 2.88835 GPRESSAVG: 7637000 11.4767 0.221449 -5.21753 -0.376106 -45.812 -6.67846 -5.57948 -7.0494 3.09615 TIMING: 7637000 CPU: 19858.2, 0.00258948/step Wall: 19858.2, 0.00258948/step, 1.69971 hours remaining, 211.152344 MB of memory in use. ENERGY: 7637000 625.4830 1792.7027 1728.7252 108.3625 -212505.4641 18491.7640 0.0000 0.0000 34414.7692 -155343.6576 298.4627 -189758.4267 -155260.2944 300.0151 80.6898 113.4340 562381.2755 -10.3240 -10.4130 PRESSURE: 7638000 184.382 52.4385 -75.2394 52.4387 -138.75 52.4825 -75.2401 52.4816 49.4483 GPRESSURE: 7638000 196.083 42.8507 -95.1063 5.1457 -74.1129 -7.43249 -65.329 77.0294 69.8312 PRESSAVG: 7638000 3.62982 1.54773 24.6181 1.54775 -19.529 -14.3816 24.6181 -14.3816 22.9619 GPRESSAVG: 7638000 3.56576 1.55337 24.4741 1.3654 -19.1545 -14.1925 25.0418 -14.3919 22.8906 TIMING: 7638000 CPU: 19860.8, 0.00257788/step Wall: 19860.8, 0.00257787/step, 1.69137 hours remaining, 211.152344 MB of memory in use. ENERGY: 7638000 622.3653 1749.6410 1742.9492 98.0941 -212827.4322 18549.6440 0.0000 0.0000 34594.5374 -155470.2012 300.0218 -190064.7386 -155376.6061 299.2345 31.6934 63.9338 562170.4035 2.3542 2.4340 PRESSURE: 7639000 118.181 -165.934 129.564 -165.935 109.235 -43.0797 129.565 -43.0784 -42.3385 GPRESSURE: 7639000 128.335 -85.402 112.303 -181.449 112.649 -27.6043 79.2396 -51.8191 58.2603 PRESSAVG: 7639000 14.3262 13.6935 -11.4778 13.6935 -29.5912 -18.6669 -11.4778 -18.6669 9.00111 GPRESSAVG: 7639000 14.4185 13.4405 -11.2079 13.4302 -29.4594 -19.1771 -11.6009 -18.6206 8.87598 TIMING: 7639000 CPU: 19863.4, 0.00257801/step Wall: 19863.4, 0.00257801/step, 1.69074 hours remaining, 211.152344 MB of memory in use. ENERGY: 7639000 636.5978 1759.7563 1715.6704 105.7066 -212714.7894 18468.3508 0.0000 0.0000 34385.3857 -155643.3218 298.2079 -190028.7075 -155552.7408 298.5424 61.6926 99.7482 560696.1015 -2.0880 -2.0550 WRITING VELOCITIES TO RESTART FILE AT STEP 7640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7640000 -211.808 40.5534 199.106 40.5528 26.8357 30.6324 199.105 30.6342 158.639 GPRESSURE: 7640000 -146.054 -25.5296 234.704 53.3192 47.6431 8.15371 223.716 -9.51443 173.307 PRESSAVG: 7640000 1.62004 -24.4664 1.91097 -24.4664 -10.022 -7.44146 1.91094 -7.44146 13.8061 GPRESSAVG: 7640000 1.92033 -23.9973 1.6099 -24.6294 -10.0361 -7.11362 1.83323 -7.55857 13.8134 TIMING: 7640000 CPU: 19866, 0.00258454/step Wall: 19866, 0.00258454/step, 1.69431 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: 7640000 605.4425 1779.1834 1739.2071 112.1983 -212127.7372 18095.8612 0.0000 0.0000 34653.8377 -155142.0070 300.5361 -189795.8447 -155058.9022 299.2991 -8.7777 24.9653 560663.8567 1.8014 1.8992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7640000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7640000 WRITING COORDINATES TO RESTART FILE AT STEP 7640000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 19870 LDB: ============== END OF LOAD BALANCING =============== 19870 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19870 LDB: ============= START OF LOAD BALANCING ============== 19870.3 LDB: Largest compute 5842 load 0.023977 is 20.1% of average load 0.119225 LDB: Average compute 0.001331 is 1.1% of average load 0.119225 LDB: TIME 19870.3 LOAD: AVG 0.119225 MAX 0.169298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 19870.3 LOAD: AVG 0.119225 MAX 0.169298 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: TIME 19870.3 LOAD: AVG 0.119225 MAX 0.169298 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19870.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19870.3 PRESSURE: 7641000 -18.8687 -39.4049 -49.1365 -39.4055 162.501 50.8956 -49.1362 50.8954 101.844 GPRESSURE: 7641000 -22.5173 -31.1809 23.4266 -34.1042 216.238 78.4719 -145.136 27.1539 158.416 PRESSAVG: 7641000 -25.513 -23.0863 33.1361 -23.0862 38.6098 11.6283 33.1361 11.6283 0.534004 GPRESSAVG: 7641000 -25.4869 -23.5656 32.7287 -22.7674 38.6167 11.2453 33.5829 11.6589 0.573092 TIMING: 7641000 CPU: 19868.6, 0.00260234/step Wall: 19868.6, 0.00260234/step, 1.70526 hours remaining, 210.847656 MB of memory in use. ENERGY: 7641000 638.3707 1785.4053 1728.6181 103.5544 -212369.9635 18462.8297 0.0000 0.0000 34611.8920 -155039.2933 300.1723 -189651.1853 -154948.3799 300.4091 81.8254 117.3792 562372.2502 4.5436 4.5677 PRESSURE: 7642000 -168.865 137.217 -27.7789 137.216 231.832 30.8927 -27.7793 30.8915 231.475 GPRESSURE: 7642000 -96.6317 17.1131 37.8952 198.776 263.025 -98.9004 -54.0707 105.437 221.816 PRESSAVG: 7642000 -3.77917 -11.8536 20.1287 -11.8536 31.1704 -27.6793 20.1287 -27.6794 -29.1899 GPRESSAVG: 7642000 -4.05599 -11.3402 20.8479 -11.7438 31.302 -27.8914 20.0263 -27.2879 -28.9821 TIMING: 7642000 CPU: 19871.2, 0.00257723/step Wall: 19871.2, 0.00257723/step, 1.68809 hours remaining, 210.847656 MB of memory in use. ENERGY: 7642000 620.7564 1815.5412 1750.2971 111.0115 -213049.8501 18600.1391 0.0000 0.0000 34740.2541 -155411.8506 301.2855 -190152.1047 -155316.8787 299.9636 98.1475 129.4031 562045.3344 -0.5996 -0.5787 PRESSURE: 7643000 85.2228 -42.1153 -5.09154 -42.1138 104.329 39.6061 -5.09248 39.6075 71.8229 GPRESSURE: 7643000 139.405 -95.2459 -43.8288 39.209 45.4951 67.0303 -14.6545 -15.0674 165.234 PRESSAVG: 7643000 -2.46648 42.7265 -11.5491 42.7265 2.84032 -10.1145 -11.5491 -10.1145 2.70264 GPRESSAVG: 7643000 -2.28133 42.6935 -11.7073 42.3162 2.63014 -10.0952 -11.4213 -10.2786 2.77008 TIMING: 7643000 CPU: 19873.7, 0.00257677/step Wall: 19873.7, 0.00257677/step, 1.68707 hours remaining, 210.847656 MB of memory in use. ENERGY: 7643000 592.3654 1746.0549 1756.0697 101.0153 -212923.6776 18494.3724 0.0000 0.0000 34577.8898 -155655.9100 299.8774 -190233.7998 -155555.5195 298.8214 87.1250 116.7112 561099.7506 1.0255 1.0396 PRESSURE: 7644000 -278.575 -61.1248 -67.8913 -61.1252 249.222 -26.8276 -67.8921 -26.8286 -179.644 GPRESSURE: 7644000 -198.478 -52.045 -74.6516 -113.339 251.581 -57.8538 -38.6386 -19.742 -169.345 PRESSAVG: 7644000 56.9061 7.25085 5.96131 7.25083 -21.9953 13.5968 5.96136 13.5967 -10.2129 GPRESSAVG: 7644000 56.8643 7.08139 6.15572 7.79404 -21.86 14.0493 5.46454 13.7509 -10.3124 TIMING: 7644000 CPU: 19876.3, 0.00257735/step Wall: 19876.3, 0.00257735/step, 1.68673 hours remaining, 210.847656 MB of memory in use. ENERGY: 7644000 626.6748 1779.2039 1768.9494 93.1171 -212565.1476 18317.5791 0.0000 0.0000 34483.2805 -155496.3428 299.0569 -189979.6233 -155398.4199 298.9441 -69.6657 -38.7473 563098.0537 8.2327 8.2306 LDB: ============= START OF LOAD BALANCING ============== 19880.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19880.3 LDB: =============== DONE WITH MIGRATION ================ 19880.4 LDB: ============= START OF LOAD BALANCING ============== 19880.6 LDB: Largest compute 5841 load 0.025651 is 21.5% of average load 0.119207 LDB: Average compute 0.001345 is 1.1% of average load 0.119207 LDB: TIME 19880.6 LOAD: AVG 0.119207 MAX 0.167427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 19880.6 LOAD: AVG 0.119207 MAX 0.167427 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 19880.6 LOAD: AVG 0.119207 MAX 0.167427 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19880.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19880.6 PRESSURE: 7645000 -290.264 26.0386 -23.3318 26.0391 70.4787 29.9758 -23.3326 29.9741 80.7873 GPRESSURE: 7645000 -254.212 29.6797 -35.8209 -8.14921 113.705 13.7881 -16.6868 -35.1269 79.6068 PRESSAVG: 7645000 -15.2608 -16.4002 -10.0655 -16.4002 -3.34768 -8.01509 -10.0656 -8.0151 3.95653 GPRESSAVG: 7645000 -15.3096 -16.6988 -10.2584 -16.9507 -3.34113 -7.98119 -9.61092 -8.03248 3.89906 TIMING: 7645000 CPU: 19878.9, 0.00259066/step Wall: 19878.9, 0.00259066/step, 1.69473 hours remaining, 210.843750 MB of memory in use. ENERGY: 7645000 592.2378 1809.7401 1762.7514 90.9554 -212732.5482 18360.5382 0.0000 0.0000 34536.3043 -155580.0210 299.5167 -190116.3253 -155488.5433 298.5892 -46.3327 -20.2999 561322.6022 -4.8840 -4.9172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7645000 WRITING COORDINATES TO DCD FILE MD.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 -24.1264 183.017 24.9773 183.017 -232.367 -8.99577 24.9785 -8.99558 -77.8871 GPRESSURE: 7646000 33.2945 167.852 -40.9867 236.775 -141.814 40.0135 146.595 -99.0834 -127.435 PRESSAVG: 7646000 26.1418 0.828655 -24.626 0.828671 -1.47167 -19.5899 -24.6259 -19.5899 -16.3194 GPRESSAVG: 7646000 26.1768 1.34674 -24.7596 1.01053 -1.27837 -19.1738 -24.5185 -19.884 -16.6473 TIMING: 7646000 CPU: 19881.6, 0.0026654/step Wall: 19881.6, 0.0026654/step, 1.74287 hours remaining, 210.843750 MB of memory in use. ENERGY: 7646000 632.4384 1755.2314 1751.1394 102.2734 -212321.2396 18186.1596 0.0000 0.0000 34680.1020 -155213.8955 300.7638 -189893.9975 -155124.1304 299.0009 -111.4601 -78.6515 562917.8427 2.7836 2.7504 PRESSURE: 7647000 6.21399 -141.217 -23.0273 -141.217 -39.2269 15.9417 -23.0277 15.9405 311.829 GPRESSURE: 7647000 70.7634 -157.559 -16.0692 -97.8688 1.29021 -10.0093 -27.5539 -33.7344 316.792 PRESSAVG: 7647000 -52.0527 35.5068 9.68602 35.5069 -16.5072 -20.6659 9.68604 -20.6659 67.1452 GPRESSAVG: 7647000 -51.8076 35.565 9.84822 35.5657 -16.7903 -21.1678 9.54019 -20.7855 67.194 TIMING: 7647000 CPU: 19884.1, 0.00257747/step Wall: 19884.1, 0.00257747/step, 1.68466 hours remaining, 210.843750 MB of memory in use. ENERGY: 7647000 587.9394 1797.7822 1735.6317 94.3248 -212335.3560 18405.5375 0.0000 0.0000 34314.7424 -155399.3982 297.5952 -189714.1405 -155308.0869 298.4415 92.9388 129.6152 562351.7974 -0.4716 -0.4679 PRESSURE: 7648000 27.0823 5.03917 -172.655 5.0405 -76.5598 -39.9804 -172.654 -39.9817 -62.402 GPRESSURE: 7648000 9.53327 -14.0264 -225.278 20.564 -11.0761 -18.8203 -122.713 -71.1955 -3.57464 PRESSAVG: 7648000 -9.64795 -4.03249 32.0459 -4.03249 -6.17861 -1.7299 32.0459 -1.72991 16.8135 GPRESSAVG: 7648000 -9.72753 -4.24951 32.1768 -4.31143 -6.16116 -1.8533 32.1525 -1.47468 17.0067 TIMING: 7648000 CPU: 19886.7, 0.00258416/step Wall: 19886.7, 0.00258416/step, 1.68832 hours remaining, 210.843750 MB of memory in use. ENERGY: 7648000 603.3672 1821.5410 1744.8667 102.0813 -212240.8873 18300.0906 0.0000 0.0000 34575.7385 -155093.2020 299.8587 -189668.9405 -154998.9713 299.6382 -37.2932 -1.7058 563485.7585 0.3290 0.3727 LDB: ============= START OF LOAD BALANCING ============== 19890.8 LDB: ============== END OF LOAD BALANCING =============== 19890.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19890.8 LDB: ============= START OF LOAD BALANCING ============== 19891 LDB: Largest compute 5841 load 0.025725 is 21.6% of average load 0.119216 LDB: Average compute 0.001344 is 1.1% of average load 0.119216 LDB: TIME 19891 LOAD: AVG 0.119216 MAX 0.16713 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.648 MB LDB: TIME 19891 LOAD: AVG 0.119216 MAX 0.16713 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: TIME 19891 LOAD: AVG 0.119216 MAX 0.16713 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: ============== END OF LOAD BALANCING =============== 19891 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19891 PRESSURE: 7649000 46.2115 124.201 45.3921 124.202 -173.343 -234.723 45.3933 -234.722 -32.3716 GPRESSURE: 7649000 74.4259 133.508 -29.7674 104.694 -144.331 -225.568 188.9 -159.441 -0.587565 PRESSAVG: 7649000 42.4527 -16.9459 2.04178 -16.9459 -36.7059 -28.2887 2.0418 -28.2886 -3.17666 GPRESSAVG: 7649000 42.7376 -16.7296 1.76137 -16.9695 -36.68 -28.1709 2.24528 -28.2865 -3.25417 TIMING: 7649000 CPU: 19889.3, 0.00260001/step Wall: 19889.3, 0.00260001/step, 1.69795 hours remaining, 211.414062 MB of memory in use. ENERGY: 7649000 619.9566 1849.1820 1759.3126 111.7063 -212322.2068 18202.6374 0.0000 0.0000 34655.2503 -155124.1615 300.5483 -189779.4119 -155033.3978 299.5361 -53.1676 -23.4976 561591.7472 0.8567 0.9345 PRESSURE: 7650000 154.994 -117.346 -106.246 -117.347 -36.5279 16.8407 -106.246 16.843 127.901 GPRESSURE: 7650000 181.506 -103.962 -176.261 -142.374 27.339 66.9988 10.6588 -19.0599 144.255 PRESSAVG: 7650000 14.3394 -4.26996 4.15942 -4.26995 -11.2261 -13.531 4.15939 -13.5309 4.97129 GPRESSAVG: 7650000 14.4234 -4.37992 4.13356 -3.6333 -11.3821 -13.4744 3.86691 -13.6814 5.09859 TIMING: 7650000 CPU: 19891.9, 0.0025832/step Wall: 19891.9, 0.0025832/step, 1.68626 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: 7650000 605.3376 1840.9639 1757.0713 108.5350 -212753.1168 18567.1251 0.0000 0.0000 34664.7909 -155209.2930 300.6310 -189874.0839 -155112.6778 299.3655 82.1221 117.7000 562845.3980 2.6949 2.7133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7650000 WRITING COORDINATES TO DCD FILE MD.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 -211.805 -38.1198 14.2451 -38.1194 -77.9862 126.922 14.2456 126.922 157.589 GPRESSURE: 7651000 -193.388 -41.5081 -41.9014 -54.3613 -60.6501 160.626 -0.277543 140.424 206.421 PRESSAVG: 7651000 -15.4441 18.149 10.676 18.149 26.0867 -0.576573 10.676 -0.576598 15.7591 GPRESSAVG: 7651000 -15.3039 18.7928 10.8144 17.1745 26.1985 -0.456306 10.629 -0.698388 15.3128 TIMING: 7651000 CPU: 19894.5, 0.00259715/step Wall: 19894.5, 0.00259715/step, 1.69464 hours remaining, 211.414062 MB of memory in use. ENERGY: 7651000 559.0759 1749.9742 1740.2619 97.0973 -212207.7057 18236.2952 0.0000 0.0000 34835.2212 -154989.7799 302.1091 -189825.0011 -154892.8937 300.1720 -44.0674 -15.8725 562175.6140 8.8005 8.7358 PRESSURE: 7652000 -140.418 115.044 32.3186 115.045 -111.794 -77.0577 32.3185 -77.0576 -316.002 GPRESSURE: 7652000 -56.7378 101.323 25.759 126.796 -112.952 -28.3566 -41.5023 -101.586 -301.716 PRESSAVG: 7652000 -32.8267 -5.76058 12.7072 -5.76057 22.1541 -6.7912 12.7072 -6.79117 -2.9852 GPRESSAVG: 7652000 -32.8994 -6.31154 12.6072 -4.93024 22.2629 -6.89487 12.7149 -6.73194 -2.90327 TIMING: 7652000 CPU: 19897.1, 0.00257304/step Wall: 19897.1, 0.00257304/step, 1.6782 hours remaining, 211.414062 MB of memory in use. ENERGY: 7652000 607.8131 1778.8424 1753.0630 103.7957 -211966.6971 17868.9249 0.0000 0.0000 34553.9853 -155300.2727 299.6701 -189854.2580 -155200.2833 299.7939 -189.4049 -157.1351 563077.1275 -4.5526 -4.5132 LDB: ============= START OF LOAD BALANCING ============== 19901.1 LDB: ============== END OF LOAD BALANCING =============== 19901.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19901.1 LDB: ============= START OF LOAD BALANCING ============== 19901.4 LDB: Largest compute 5841 load 0.024584 is 20.6% of average load 0.119159 LDB: Average compute 0.001338 is 1.1% of average load 0.119159 LDB: TIME 19901.4 LOAD: AVG 0.119159 MAX 0.168041 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.055 MB LDB: TIME 19901.4 LOAD: AVG 0.119159 MAX 0.168041 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.059 MB LDB: TIME 19901.4 LOAD: AVG 0.119159 MAX 0.168041 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.059 MB LDB: ============== END OF LOAD BALANCING =============== 19901.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19901.4 PRESSURE: 7653000 -63.0347 14.0337 51.6861 14.0336 -175.978 -78.0836 51.6866 -78.084 -316.611 GPRESSURE: 7653000 -73.0939 69.5067 61.7995 -14.7072 -133.166 -54.3901 43.6017 -81.4678 -243.209 PRESSAVG: 7653000 11.8463 20.8287 10.8486 20.8286 21.8199 -9.86554 10.8486 -9.86555 -27.0001 GPRESSAVG: 7653000 11.8706 21.1443 11.3044 20.5155 21.8371 -10.1104 10.7496 -9.57057 -26.9334 TIMING: 7653000 CPU: 19899.7, 0.00258088/step Wall: 19899.7, 0.00258088/step, 1.68259 hours remaining, 211.351562 MB of memory in use. ENERGY: 7653000 600.1200 1739.0567 1756.0242 117.1163 -212232.5244 18024.0725 0.0000 0.0000 34599.3344 -155396.8002 300.0634 -189996.1346 -155303.1314 298.8167 -185.2076 -149.8228 563200.7486 2.2221 2.2581 PRESSURE: 7654000 -138.768 -191.487 173.647 -191.486 -138.148 20.8476 173.648 20.8481 40.0185 GPRESSURE: 7654000 -49.106 -144.132 236.497 -187.895 -158.529 23.1667 159.896 6.21185 67.2179 PRESSAVG: 7654000 10.357 -1.02579 22.1449 -1.02578 -5.88677 -21.1876 22.145 -21.1876 -3.13239 GPRESSAVG: 7654000 10.4741 -1.1624 22.0291 -1.00239 -5.84555 -21.172 22.0223 -21.3172 -3.22409 TIMING: 7654000 CPU: 19902.2, 0.00257847/step Wall: 19902.2, 0.00257847/step, 1.6803 hours remaining, 211.351562 MB of memory in use. ENERGY: 7654000 630.6824 1772.7055 1755.7898 99.5610 -212796.2019 18342.9725 0.0000 0.0000 34755.7016 -155438.7892 301.4195 -190194.4907 -155350.9776 299.2477 -78.9657 -46.8056 562113.2665 0.4460 0.4681 PRESSURE: 7655000 -69.5184 -126.516 -78.7812 -126.516 -55.3956 114.809 -78.7812 114.808 -55.4531 GPRESSURE: 7655000 -36.5814 -142.736 -125.197 -83.5532 -13.1396 165.892 -102.527 66.5953 -47.5084 PRESSAVG: 7655000 -15.9204 -23.5842 8.86515 -23.5842 6.58548 -24.1802 8.86518 -24.1802 19.9861 GPRESSAVG: 7655000 -16.0176 -23.2343 8.56582 -23.1422 6.42614 -24.2 9.14058 -24.0608 20.072 TIMING: 7655000 CPU: 19904.8, 0.00257793/step Wall: 19904.8, 0.00257793/step, 1.67923 hours remaining, 211.351562 MB of memory in use. ENERGY: 7655000 622.9829 1795.8603 1732.1713 107.1572 -212339.3320 18228.2555 0.0000 0.0000 34340.3793 -155512.5255 297.8176 -189852.9048 -155421.8392 299.5401 -60.1224 -32.4098 560832.9719 3.5504 3.4935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7655000 WRITING COORDINATES TO DCD FILE MD.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 -284.694 -65.8744 102.468 -65.8737 -185.045 118.643 102.469 118.644 -131.588 GPRESSURE: 7656000 -219.827 -98.954 -8.03144 -93.1608 -181.169 168.65 157.85 119.435 -83.0508 PRESSAVG: 7656000 21.9047 -6.36504 2.90375 -6.36504 12.1007 9.88237 2.90375 9.88232 -20.1202 GPRESSAVG: 7656000 21.7746 -6.40304 3.05023 -6.4999 12.2685 9.63462 2.787 9.69007 -20.2688 TIMING: 7656000 CPU: 19907.4, 0.00259488/step Wall: 19907.4, 0.00259488/step, 1.68956 hours remaining, 211.351562 MB of memory in use. ENERGY: 7656000 564.9318 1773.7832 1756.7594 105.7538 -212247.2715 18088.6615 0.0000 0.0000 34206.5176 -155750.8642 296.6567 -189957.3817 -155653.0640 298.7423 -200.4424 -161.3489 562544.8258 4.6284 4.5914 LDB: ============= START OF LOAD BALANCING ============== 19911.5 LDB: ============== END OF LOAD BALANCING =============== 19911.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19911.5 LDB: ============= START OF LOAD BALANCING ============== 19911.7 LDB: Largest compute 5841 load 0.023458 is 19.7% of average load 0.119109 LDB: Average compute 0.001334 is 1.1% of average load 0.119109 LDB: TIME 19911.7 LOAD: AVG 0.119109 MAX 0.170208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 19911.7 LOAD: AVG 0.119109 MAX 0.170208 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.387 MB LDB: TIME 19911.7 LOAD: AVG 0.119109 MAX 0.170208 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19911.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19911.7 PRESSURE: 7657000 -306.597 43.2702 -171.214 43.2703 -70.9105 4.79511 -171.212 4.79574 -126.356 GPRESSURE: 7657000 -267.608 24.1985 -148.191 63.6923 -46.1362 13.2063 -183.533 -92.313 -100.508 PRESSAVG: 7657000 35.2042 -6.67584 2.18373 -6.67581 21.7206 -24.8735 2.18372 -24.8735 -64.4152 GPRESSAVG: 7657000 35.4121 -6.74335 2.31522 -6.75102 21.4891 -24.9141 2.45111 -24.6209 -64.2207 TIMING: 7657000 CPU: 19910, 0.00260065/step Wall: 19910, 0.00260065/step, 1.69259 hours remaining, 211.355469 MB of memory in use. ENERGY: 7657000 613.7881 1802.3337 1719.8731 94.3824 -211924.8044 18074.0843 0.0000 0.0000 34455.8806 -155164.4622 298.8193 -189620.3428 -155076.9830 298.5803 -167.9544 -138.0840 564364.4924 -2.4968 -2.4399 PRESSURE: 7658000 -98.6364 21.5037 -3.79563 21.5048 105.026 -91.4738 -3.79605 -91.4752 262.181 GPRESSURE: 7658000 -101.841 -7.02471 -14.397 32.1302 167.704 -125.68 14.2782 -27.7054 307.666 PRESSAVG: 7658000 -16.2538 -16.5871 -18.6709 -16.5871 9.95134 -20.4365 -18.6709 -20.4365 18.6562 GPRESSAVG: 7658000 -16.3466 -16.8336 -18.4415 -16.9108 10.071 -20.0812 -18.9965 -20.7361 18.8241 TIMING: 7658000 CPU: 19912.6, 0.00257502/step Wall: 19912.6, 0.00257502/step, 1.67519 hours remaining, 211.558594 MB of memory in use. ENERGY: 7658000 634.3675 1808.0387 1747.1362 102.3506 -212553.6419 18456.5210 0.0000 0.0000 34417.9901 -155387.2378 298.4907 -189805.2279 -155300.6767 299.4140 89.5236 124.5096 562602.1925 4.1179 4.1828 PRESSURE: 7659000 -67.381 -107.31 21.1696 -107.311 -62.9065 -13.1722 21.1699 -13.1718 77.0095 GPRESSURE: 7659000 -38.4405 -69.9182 35.9974 -95.3554 -40.2982 -112.457 -30.3367 -22.2345 133.104 PRESSAVG: 7659000 -27.2659 7.72284 -7.69746 7.72283 0.886431 -11.6489 -7.69746 -11.6489 25.3698 GPRESSAVG: 7659000 -27.246 7.41777 -7.89784 8.0312 1.15854 -12.2033 -7.22574 -11.5302 25.2573 TIMING: 7659000 CPU: 19915.2, 0.00258001/step Wall: 19915.2, 0.00258001/step, 1.67772 hours remaining, 211.558594 MB of memory in use. ENERGY: 7659000 620.4483 1714.5039 1777.3189 93.7800 -212823.8036 18323.1906 0.0000 0.0000 34570.3549 -155724.2069 299.8120 -190294.5618 -155618.0910 299.0483 -17.7593 18.1217 561830.9616 -0.3366 -0.2767 PRESSURE: 7660000 -303.748 -114.636 37.3134 -114.636 -98.977 64.5626 37.3132 64.5604 -34.0332 GPRESSURE: 7660000 -295.805 -31.9477 35.5879 -126.401 -33.2544 28.1473 36.6442 75.2037 -18.7062 PRESSAVG: 7660000 11.681 -3.48102 0.819654 -3.48102 -40.9363 -20.6551 0.819637 -20.6552 29.5365 GPRESSAVG: 7660000 11.5933 -3.08713 1.06247 -3.64324 -40.5411 -20.5752 1.10436 -20.4124 29.561 TIMING: 7660000 CPU: 19917.8, 0.00258185/step Wall: 19917.8, 0.00258185/step, 1.6782 hours remaining, 211.558594 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: 7660000 618.7029 1795.9871 1734.9584 94.2631 -211870.2887 18157.3851 0.0000 0.0000 34317.6803 -155151.3117 297.6207 -189468.9920 -155065.6435 298.5743 -145.5859 -115.9218 563618.4330 0.0937 0.2044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7660000 WRITING COORDINATES TO DCD FILE MD.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 ============== 19922.1 LDB: ============== END OF LOAD BALANCING =============== 19922.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19922.1 LDB: ============= START OF LOAD BALANCING ============== 19922.4 LDB: Largest compute 5842 load 0.024933 is 20.9% of average load 0.119220 LDB: Average compute 0.001337 is 1.1% of average load 0.119220 LDB: TIME 19922.4 LOAD: AVG 0.11922 MAX 0.166883 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 19922.4 LOAD: AVG 0.11922 MAX 0.166883 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: TIME 19922.4 LOAD: AVG 0.11922 MAX 0.166883 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19922.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19922.4 PRESSURE: 7661000 100.463 13.004 -79.2699 13.0027 66.7026 -35.9893 -79.2697 -35.9892 -40.0723 GPRESSURE: 7661000 130.401 24.229 -19.9603 -0.492245 135.159 -30.7599 -138.425 -64.9538 -40.4134 PRESSAVG: 7661000 14.9648 -13.6631 10.0767 -13.6632 -37.4861 -1.04926 10.0767 -1.04925 45.5906 GPRESSAVG: 7661000 15.4832 -13.77 9.54532 -13.4436 -37.6798 -1.01805 9.92086 -0.992482 45.3646 TIMING: 7661000 CPU: 19920.7, 0.00292672/step Wall: 19920.7, 0.00292672/step, 1.90156 hours remaining, 210.074219 MB of memory in use. ENERGY: 7661000 569.5826 1800.8102 1752.6188 98.8463 -212236.0415 18128.8292 0.0000 0.0000 34637.4488 -155247.9057 300.3939 -189885.3545 -155154.3009 299.6207 42.3645 75.0490 561587.0531 7.6897 7.7227 PRESSURE: 7662000 288.15 -186.952 -12.9622 -186.951 140.851 96.8388 -12.9622 96.8392 -40.6893 GPRESSURE: 7662000 316.082 -286.661 -8.77262 -113.125 156.905 139.397 16.3288 120.746 11.8556 PRESSAVG: 7662000 33.9308 4.26198 -10.8638 4.26196 4.15951 -10.2982 -10.8638 -10.2982 -31.4895 GPRESSAVG: 7662000 33.5872 4.34664 -10.6916 4.34141 3.991 -10.1532 -10.7496 -10.6767 -31.333 TIMING: 7662000 CPU: 19923.3, 0.00257788/step Wall: 19923.3, 0.00257788/step, 1.67419 hours remaining, 210.074219 MB of memory in use. ENERGY: 7662000 588.5005 1795.4074 1740.1298 89.8089 -212700.0919 18464.4442 0.0000 0.0000 34730.3077 -155291.4935 301.1992 -190021.8012 -155193.3312 299.6148 129.4375 161.6143 560195.8183 2.2003 2.0817 PRESSURE: 7663000 70.4906 -264.085 -65.0506 -264.085 63.8878 74.2845 -65.0512 74.2837 247.011 GPRESSURE: 7663000 95.9355 -343.009 -105.306 -275.916 105.545 3.35931 -129.944 92.1781 282.028 PRESSAVG: 7663000 -24.8078 -33.9945 -22.585 -33.9945 10.5149 -16.1842 -22.585 -16.1842 16.9882 GPRESSAVG: 7663000 -24.8948 -34.0954 -22.7259 -33.8615 10.8085 -16.4027 -22.8319 -16.5274 16.9879 TIMING: 7663000 CPU: 19925.8, 0.00258016/step Wall: 19925.8, 0.00258016/step, 1.67495 hours remaining, 210.074219 MB of memory in use. ENERGY: 7663000 584.5021 1861.4282 1781.2143 92.8148 -212633.6957 18487.7098 0.0000 0.0000 34631.8989 -155194.1276 300.3458 -189826.0265 -155097.4938 299.3406 127.1298 161.1696 562042.5372 0.8984 0.9672 PRESSURE: 7664000 26.3408 56.7197 -115.932 56.7192 -59.4421 61.3866 -115.932 61.3871 -98.9097 GPRESSURE: 7664000 113.485 123.717 -99.2752 60.4776 -66.4526 64.7049 -29.8833 91.9871 -72.7118 PRESSAVG: 7664000 51.9218 3.74851 -11.2752 3.7485 -5.86191 -10.3436 -11.2752 -10.3436 -34.6598 GPRESSAVG: 7664000 52.3116 3.90242 -11.2826 3.59622 -6.08736 -10.1782 -11.2846 -10.2154 -34.4992 TIMING: 7664000 CPU: 19928.4, 0.00257962/step Wall: 19928.4, 0.00257962/step, 1.67389 hours remaining, 210.074219 MB of memory in use. ENERGY: 7664000 601.3685 1810.5103 1757.0772 99.1541 -212198.7086 18172.6145 0.0000 0.0000 34550.8801 -155207.1039 299.6432 -189757.9840 -155117.9024 300.3298 -44.0037 -8.5598 562114.5699 3.8000 3.9083 LDB: ============= START OF LOAD BALANCING ============== 19932.5 LDB: ============== END OF LOAD BALANCING =============== 19932.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19932.5 LDB: ============= START OF LOAD BALANCING ============== 19932.7 LDB: Largest compute 5841 load 0.022817 is 19.1% of average load 0.119255 LDB: Average compute 0.001336 is 1.1% of average load 0.119255 LDB: TIME 19932.7 LOAD: AVG 0.119255 MAX 0.167631 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 19932.7 LOAD: AVG 0.119255 MAX 0.167631 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.07 MB LDB: TIME 19932.7 LOAD: AVG 0.119255 MAX 0.167631 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19932.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19932.7 WRITING COORDINATES TO DCD FILE MD.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: 7665000 -202.553 -9.95107 -51.6542 -9.95107 192.977 178.601 -51.6535 178.601 142.14 GPRESSURE: 7665000 -184.987 -70.2489 -89.8886 -33.8962 193.219 184.926 -10.1628 166.998 213.72 PRESSAVG: 7665000 25.1787 33.7974 -22.8901 33.7974 28.6221 -11.7236 -22.8901 -11.7236 -35.7666 GPRESSAVG: 7665000 24.8567 33.2877 -23.529 34.18 29.0312 -11.567 -22.365 -11.6565 -35.7082 TIMING: 7665000 CPU: 19931, 0.00259684/step Wall: 19931, 0.00259684/step, 1.68434 hours remaining, 210.585938 MB of memory in use. ENERGY: 7665000 621.2473 1737.9743 1753.7577 88.7054 -212422.7755 18317.4324 0.0000 0.0000 34522.3980 -155381.2606 299.3961 -189903.6586 -155288.2883 299.7147 44.1881 73.9841 562135.9557 6.0114 6.0599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7665000 PRESSURE: 7666000 9.37315 149.249 184.489 149.249 27.0251 44.6102 184.489 44.6107 137.439 GPRESSURE: 7666000 9.76976 237.263 227.758 151.558 51.6489 94.7169 222.648 95.6875 210.375 PRESSAVG: 7666000 15.5487 -24.8614 40.3184 -24.8614 -6.02302 -2.51368 40.3184 -2.51371 -15.2901 GPRESSAVG: 7666000 15.8356 -24.654 40.804 -25.2161 -6.27369 -2.60748 40.0152 -2.75474 -15.4164 TIMING: 7666000 CPU: 19933.6, 0.00257677/step Wall: 19933.6, 0.00257677/step, 1.67061 hours remaining, 210.585938 MB of memory in use. ENERGY: 7666000 593.3561 1797.7231 1744.5337 95.9325 -212571.6964 18332.5676 0.0000 0.0000 34430.7876 -155576.7958 298.6016 -190007.5834 -155482.4235 299.5704 57.9458 90.5978 561505.4131 -1.9215 -1.9515 PRESSURE: 7667000 -20.2192 -118.122 -3.69829 -118.121 -109.808 -49.3399 -3.6987 -49.3384 2.00934 GPRESSURE: 7667000 24.3741 -40.2595 23.0385 -138.358 -84.6962 -70.0834 -3.98893 -54.7839 16.2733 PRESSAVG: 7667000 -22.3072 30.7404 -2.5248 30.7404 8.9533 0.659732 -2.5248 0.659779 30.4996 GPRESSAVG: 7667000 -22.5767 30.9598 -2.53368 30.5304 9.04526 0.682134 -2.22305 0.621886 30.5281 TIMING: 7667000 CPU: 19936.2, 0.00257194/step Wall: 19936.2, 0.00257194/step, 1.66676 hours remaining, 210.585938 MB of memory in use. ENERGY: 7667000 588.2434 1771.2710 1716.2656 100.5936 -212604.1542 18316.7043 0.0000 0.0000 34363.6046 -155747.4717 298.0190 -190111.0763 -155651.0135 298.6943 -42.6726 -14.6829 562300.5333 5.7152 5.6655 PRESSURE: 7668000 233.913 45.3449 -108.908 45.345 -233.462 95.8063 -108.908 95.8058 -73.9692 GPRESSURE: 7668000 311.139 34.0602 -39.2949 -20.6914 -249.222 29.1072 -123.496 113.177 -53.5092 PRESSAVG: 7668000 2.235 1.45084 -6.99125 1.45085 -16.9244 -14.2701 -6.99125 -14.2701 16.5946 GPRESSAVG: 7668000 2.21994 1.13792 -6.68276 1.83869 -17.1288 -14.3369 -7.35795 -14.2168 16.6291 TIMING: 7668000 CPU: 19938.7, 0.00257065/step Wall: 19938.7, 0.00257065/step, 1.66521 hours remaining, 210.585938 MB of memory in use. ENERGY: 7668000 597.8756 1828.1864 1737.1831 101.1143 -212040.3405 18070.0213 0.0000 0.0000 34307.3752 -155398.5847 297.5313 -189705.9598 -155301.8209 298.7767 -24.5062 2.8027 562646.3552 0.6351 0.5734 LDB: ============= START OF LOAD BALANCING ============== 19942.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19942.8 LDB: =============== DONE WITH MIGRATION ================ 19942.8 LDB: ============= START OF LOAD BALANCING ============== 19943 LDB: Largest compute 5841 load 0.024360 is 20.4% of average load 0.119142 LDB: Average compute 0.001339 is 1.1% of average load 0.119142 LDB: TIME 19943 LOAD: AVG 0.119142 MAX 0.166101 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 19943 LOAD: AVG 0.119142 MAX 0.166101 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.59 MB LDB: TIME 19943 LOAD: AVG 0.119142 MAX 0.166101 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.59 MB LDB: ============== END OF LOAD BALANCING =============== 19943 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19943 PRESSURE: 7669000 221.838 -59.9013 -102.951 -59.9009 221.192 92.5034 -102.95 92.5054 -90.4706 GPRESSURE: 7669000 235.857 -36.9134 -45.1989 -105.731 222.415 66.8084 -178.186 154.472 9.12876 PRESSAVG: 7669000 33.5236 7.45513 19.4865 7.45514 -32.0574 16.0353 19.4865 16.0352 6.27866 GPRESSAVG: 7669000 33.8178 8.19399 19.4481 6.83969 -32.1285 15.8958 19.4128 15.3973 6.27912 TIMING: 7669000 CPU: 19941.3, 0.00258245/step Wall: 19941.3, 0.00258245/step, 1.67214 hours remaining, 210.644531 MB of memory in use. ENERGY: 7669000 603.5898 1811.6730 1739.0776 108.8501 -212107.8662 18492.4649 0.0000 0.0000 34510.4635 -154841.7474 299.2926 -189352.2109 -154750.8310 299.6076 117.5200 155.8001 562942.7939 2.5816 2.6561 PRESSURE: 7670000 113.932 235.007 -49.9617 235.008 173.68 38.1451 -49.9618 38.1465 -238.843 GPRESSURE: 7670000 162.67 281.419 -45.2932 115.328 144.646 -32.1354 -65.2214 10.0358 -165.552 PRESSAVG: 7670000 4.02414 15.3343 -14.681 15.3344 9.93205 -12.2752 -14.681 -12.2751 -5.22745 GPRESSAVG: 7670000 4.05789 15.0578 -14.485 15.637 9.82163 -12.0994 -14.8206 -11.5442 -5.05283 TIMING: 7670000 CPU: 19943.9, 0.00258176/step Wall: 19943.9, 0.00258176/step, 1.67098 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: 7670000 614.9967 1783.9438 1764.0783 97.9422 -212153.3184 18361.7052 0.0000 0.0000 34425.4185 -155105.2337 298.5551 -189530.6522 -155010.8965 300.5208 16.2565 47.2547 561386.2167 2.9096 2.9422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7670000 WRITING COORDINATES TO DCD FILE MD.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 -125.86 -149.73 -24.4208 -149.729 -16.4231 95.7457 -24.42 95.7448 -112.82 GPRESSURE: 7671000 -97.9899 -212.631 -8.73443 -153.337 80.9137 135.051 -85.2532 79.9756 -138.9 PRESSAVG: 7671000 -9.47336 10.8682 19.1748 10.8682 8.46394 -44.2357 19.1747 -44.2358 9.97171 GPRESSAVG: 7671000 -9.802 10.843 19.1743 10.6637 8.85389 -43.8668 18.8669 -44.4447 9.90246 TIMING: 7671000 CPU: 19946.5, 0.00259402/step Wall: 19946.5, 0.00259402/step, 1.67819 hours remaining, 210.843750 MB of memory in use. ENERGY: 7671000 625.2572 1791.3753 1763.3710 103.2422 -212101.2329 18069.3353 0.0000 0.0000 34744.4830 -155004.1690 301.3222 -189748.6520 -154910.8659 300.1942 -85.0344 -51.9922 562171.3881 2.9874 2.9848 PRESSURE: 7672000 -290.047 8.29629 175.409 8.29695 -53.5091 93.049 175.409 93.0488 80.7397 GPRESSURE: 7672000 -260.819 46.2978 158.822 -44.5483 26.8224 144.919 103.257 15.6751 76.0704 PRESSAVG: 7672000 1.25351 -9.27112 -13.0396 -9.2711 37.5519 -2.22578 -13.0395 -2.22577 -22.6073 GPRESSAVG: 7672000 1.48433 -9.10435 -13.2055 -9.54268 37.3361 -2.51927 -12.7742 -2.32854 -22.75 TIMING: 7672000 CPU: 19949.1, 0.00257384/step Wall: 19949.1, 0.00257384/step, 1.66442 hours remaining, 210.843750 MB of memory in use. ENERGY: 7672000 586.2729 1831.6360 1754.0107 105.6805 -211967.4360 18155.4189 0.0000 0.0000 34613.5177 -154920.8993 300.1864 -189534.4171 -154827.1696 299.9656 -87.6056 -52.6420 563305.0046 5.3993 5.3568 LDB: ============= START OF LOAD BALANCING ============== 19953.1 LDB: ============== END OF LOAD BALANCING =============== 19953.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19953.1 LDB: ============= START OF LOAD BALANCING ============== 19953.4 LDB: Largest compute 5841 load 0.023777 is 20.0% of average load 0.119126 LDB: Average compute 0.001339 is 1.1% of average load 0.119126 LDB: TIME 19953.4 LOAD: AVG 0.119126 MAX 0.166543 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.121 MB LDB: TIME 19953.4 LOAD: AVG 0.119126 MAX 0.166543 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.195 MB LDB: TIME 19953.4 LOAD: AVG 0.119126 MAX 0.166543 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19953.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19953.4 PRESSURE: 7673000 -162.896 96.436 58.7969 96.4354 -62.0279 -36.1354 58.7978 -36.1361 -150.021 GPRESSURE: 7673000 -155.559 137.812 135.782 116.65 -23.2801 -21.3789 -14.4357 -26.612 -97.5448 PRESSAVG: 7673000 9.70819 5.38256 -4.75732 5.38256 -4.74365 2.87476 -4.75733 2.87477 0.43502 GPRESSAVG: 7673000 9.77432 5.00626 -4.58198 5.87415 -4.69453 2.73598 -4.87266 3.40983 0.507136 TIMING: 7673000 CPU: 19951.6, 0.00258177/step Wall: 19951.6, 0.00258177/step, 1.66883 hours remaining, 211.605469 MB of memory in use. ENERGY: 7673000 602.9850 1751.1967 1763.4299 108.7860 -212124.7166 18024.7680 0.0000 0.0000 34522.2806 -155351.2704 299.3951 -189873.5510 -155258.4490 299.6437 -124.9816 -92.1279 560999.6079 1.7999 1.8623 PRESSURE: 7674000 -97.939 17.0755 123.541 17.0746 24.8729 111.628 123.541 111.629 -201.802 GPRESSURE: 7674000 0.220912 100.678 98.1209 -1.78286 64.2118 109.1 113.996 54.2158 -243.24 PRESSAVG: 7674000 -31.8479 -7.80458 -10.3802 -7.80459 31.9071 6.89904 -10.3801 6.899 0.0625638 GPRESSAVG: 7674000 -31.7109 -7.3505 -10.6674 -8.12118 31.9363 7.25376 -10.3056 6.51857 -0.105895 TIMING: 7674000 CPU: 19954.2, 0.00257156/step Wall: 19954.2, 0.00257156/step, 1.66151 hours remaining, 211.808594 MB of memory in use. ENERGY: 7674000 594.2585 1823.6258 1763.9081 100.5895 -212319.8573 18116.5282 0.0000 0.0000 34638.0969 -155282.8503 300.3995 -189920.9471 -155195.1801 299.8535 -91.6227 -59.6023 560828.8860 0.0406 0.0398 PRESSURE: 7675000 24.9842 33.7738 24.9445 33.7747 -212.771 -69.6551 24.9444 -69.6552 -134.203 GPRESSURE: 7675000 30.9112 179.926 -22.9416 -44.7354 -134.325 -81.6036 42.3502 -102.323 -125.333 PRESSAVG: 7675000 0.916036 2.99827 0.0344541 2.99823 -34.218 16.152 0.0344926 16.152 8.7242 GPRESSAVG: 7675000 0.791806 2.78728 0.11986 3.22734 -34.2804 16.1681 0.0928802 16.1174 8.88432 TIMING: 7675000 CPU: 19956.8, 0.00257393/step Wall: 19956.8, 0.00257393/step, 1.66233 hours remaining, 211.808594 MB of memory in use. ENERGY: 7675000 578.9639 1790.5515 1750.9944 93.9313 -212008.9678 18118.9304 0.0000 0.0000 34570.5900 -155105.0063 299.8141 -189675.5963 -155020.4087 300.1371 -107.3302 -76.2490 562068.6378 -8.1926 -8.2014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7675000 WRITING COORDINATES TO DCD FILE MD.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 -263.556 120.553 174.012 120.554 71.1544 -89.1235 174.012 -89.1235 -160.572 GPRESSURE: 7676000 -220.098 179.169 63.074 178.253 76.9867 -129.379 217.908 -66.8055 -113.937 PRESSAVG: 7676000 -15.9804 -1.58872 -24.3306 -1.58875 -3.50111 -3.18821 -24.3307 -3.18823 26.839 GPRESSAVG: 7676000 -15.8872 -1.22037 -24.5795 -2.27387 -3.78131 -3.63289 -24.446 -3.04646 26.8755 TIMING: 7676000 CPU: 19959.4, 0.00264995/step Wall: 19959.4, 0.00264995/step, 1.71069 hours remaining, 211.808594 MB of memory in use. ENERGY: 7676000 641.7559 1763.2491 1774.8618 101.9749 -212266.9732 18119.7523 0.0000 0.0000 34577.3495 -155288.0297 299.8727 -189865.3792 -155195.8629 299.9133 -117.6579 -85.6828 561764.1717 2.4525 2.4023 LDB: ============= START OF LOAD BALANCING ============== 19963.5 LDB: ============== END OF LOAD BALANCING =============== 19963.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19963.5 LDB: ============= START OF LOAD BALANCING ============== 19963.7 LDB: Largest compute 5841 load 0.022660 is 19.0% of average load 0.119192 LDB: Average compute 0.001335 is 1.1% of average load 0.119192 LDB: TIME 19963.7 LOAD: AVG 0.119192 MAX 0.164318 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 19963.7 LOAD: AVG 0.119192 MAX 0.164318 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: TIME 19963.7 LOAD: AVG 0.119192 MAX 0.164318 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19963.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19963.7 PRESSURE: 7677000 -74.4208 -72.6106 37.765 -72.6108 135.316 37.4696 37.7644 37.4684 197.909 GPRESSURE: 7677000 13.9413 -26.8908 61.5633 -131.258 166.724 59.8184 47.6473 23.0696 181.558 PRESSAVG: 7677000 -26.9299 0.90486 7.10537 0.904887 -2.4992 0.384231 7.10538 0.384218 22.3445 GPRESSAVG: 7677000 -27.2974 0.530889 7.64451 1.50155 -2.53073 0.690278 6.84052 0.0379821 22.642 TIMING: 7677000 CPU: 19962, 0.00258898/step Wall: 19962, 0.00258898/step, 1.67061 hours remaining, 210.976562 MB of memory in use. ENERGY: 7677000 594.1792 1754.2068 1768.8538 96.5612 -212880.7790 18549.7093 0.0000 0.0000 34368.1923 -155749.0765 298.0588 -190117.2688 -155654.3927 299.1869 86.2679 120.7411 560242.6810 -2.3615 -2.3954 PRESSURE: 7678000 81.0484 18.0266 -32.3358 18.027 -71.5647 91.5554 -32.3354 91.556 118.842 GPRESSURE: 7678000 161.536 5.22404 -31.9213 -29.7323 -99.3008 20.705 -5.33977 107.593 159.051 PRESSAVG: 7678000 13.757 -10.9881 -16.8113 -10.9881 -46.6791 -40.3641 -16.8113 -40.3641 37.8159 GPRESSAVG: 7678000 13.7776 -11.1416 -17.1757 -11.2614 -46.9386 -40.5255 -16.3233 -40.1384 38.0563 TIMING: 7678000 CPU: 19964.6, 0.00257316/step Wall: 19964.6, 0.00257316/step, 1.65969 hours remaining, 210.976562 MB of memory in use. ENERGY: 7678000 596.9464 1811.1554 1769.1327 102.6082 -212862.6343 18310.8136 0.0000 0.0000 34728.6481 -155543.3298 301.1848 -190271.9780 -155456.2556 299.2129 42.7751 73.7622 560484.6677 1.6313 1.6318 PRESSURE: 7679000 419.876 91.1362 -26.8736 91.1361 83.198 165.662 -26.8737 165.662 -2.18771 GPRESSURE: 7679000 441.703 29.3503 -55.6293 28.3978 94.7634 167.906 52.416 221.61 62.1041 PRESSAVG: 7679000 19.651 0.190274 -31.6875 0.190291 8.55772 -3.51211 -31.6875 -3.51217 -31.0321 GPRESSAVG: 7679000 19.3386 -0.0437946 -31.6988 0.346581 9.01001 -3.2716 -31.6664 -3.82037 -30.8418 TIMING: 7679000 CPU: 19967.2, 0.00257506/step Wall: 19967.2, 0.00257506/step, 1.6602 hours remaining, 210.976562 MB of memory in use. ENERGY: 7679000 610.0098 1767.6322 1746.0970 91.0945 -212695.2903 18456.8864 0.0000 0.0000 34561.2670 -155462.3034 299.7332 -190023.5704 -155369.8079 298.7584 166.9622 199.5235 560932.7781 -0.9411 -0.8311 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 7680000 -139.217 -102.512 -90.1737 -102.512 -39.9759 -17.4061 -90.1735 -17.4048 90.67 GPRESSURE: 7680000 -114.641 -36.7621 -52.1932 -173.066 -37.8315 -137.546 -211.821 -1.09443 179.827 PRESSAVG: 7680000 -6.94257 -10.527 -21.5726 -10.527 -2.64486 3.58161 -21.5726 3.58163 9.34453 GPRESSAVG: 7680000 -6.79177 -10.1487 -20.7791 -10.3489 -2.69085 3.59146 -22.0829 3.77091 9.12551 TIMING: 7680000 CPU: 19969.8, 0.00259662/step Wall: 19969.8, 0.00259662/step, 1.67338 hours remaining, 210.976562 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: 7680000 617.2452 1788.0791 1764.3831 104.0820 -212316.6656 18269.3572 0.0000 0.0000 34640.1577 -155133.3611 300.4174 -189773.5189 -155041.5728 299.1401 -29.5076 9.1180 561169.2804 -0.0810 -0.1190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7680000 LDB: ============= START OF LOAD BALANCING ============== 19973.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19973.8 LDB: =============== DONE WITH MIGRATION ================ 19973.8 LDB: ============= START OF LOAD BALANCING ============== 19974.1 LDB: Largest compute 5842 load 0.023609 is 19.8% of average load 0.119256 LDB: Average compute 0.001336 is 1.1% of average load 0.119256 LDB: TIME 19974.1 LOAD: AVG 0.119256 MAX 0.1648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 19974.1 LOAD: AVG 0.119256 MAX 0.1648 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 19974.1 LOAD: AVG 0.119256 MAX 0.1648 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 19974.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19974.1 PRESSURE: 7681000 -114.305 -168.843 115.467 -168.842 -146.641 143.494 115.467 143.494 -2.60279 GPRESSURE: 7681000 -68.1626 -141.94 106.592 -215.268 -90.8954 83.0202 160.499 295.78 1.99884 PRESSAVG: 7681000 -17.7866 -29.3298 -18.9826 -29.3298 -33.2236 0.0255071 -18.9826 0.0255348 52.8299 GPRESSAVG: 7681000 -17.6776 -29.0306 -19.359 -29.8424 -33.2063 -0.0965977 -18.4352 0.061565 52.5448 TIMING: 7681000 CPU: 19972.4, 0.00258908/step Wall: 19972.4, 0.00258908/step, 1.6678 hours remaining, 211.097656 MB of memory in use. ENERGY: 7681000 600.5983 1821.6363 1767.9690 90.1316 -212054.1995 18032.4755 0.0000 0.0000 34637.3612 -155104.0277 300.3932 -189741.3889 -155009.3425 300.2785 -87.8495 -52.3530 560766.9607 0.6066 0.5536 PRESSURE: 7682000 -132.469 238.382 -138.973 238.381 210.978 174.336 -138.974 174.339 178.926 GPRESSURE: 7682000 -70.9432 257.328 -91.3827 175.019 282.133 145.649 -165.615 218.852 150.065 PRESSAVG: 7682000 13.2909 -14.5024 9.46185 -14.5024 24.2387 -1.38932 9.46182 -1.38933 -44.573 GPRESSAVG: 7682000 13.2982 -15.1101 9.7843 -14.1756 24.4366 -1.03897 8.61153 -1.33553 -44.9074 TIMING: 7682000 CPU: 19974.9, 0.00257884/step Wall: 19974.9, 0.00257884/step, 1.66048 hours remaining, 211.097656 MB of memory in use. ENERGY: 7682000 599.5925 1754.5896 1765.8966 96.9653 -212322.7307 18203.1618 0.0000 0.0000 34508.9990 -155393.5258 299.2799 -189902.5249 -155301.7200 299.3018 85.8116 120.4183 560060.9967 -2.3478 -2.3909 PRESSURE: 7683000 27.9925 -73.137 5.06155 -73.1377 171.694 -119.751 5.06201 -119.749 1.69153 GPRESSURE: 7683000 64.0256 -25.0377 -39.0823 -49.719 137.396 -133.265 145.638 -150.829 97.7572 PRESSAVG: 7683000 -9.80559 22.377 -8.61633 22.377 33.0911 27.2574 -8.61633 27.2573 -24.3909 GPRESSAVG: 7683000 -10.0021 22.4626 -9.31287 23.0616 33.0028 27.252 -8.01334 27.2124 -24.1998 TIMING: 7683000 CPU: 19977.5, 0.00259218/step Wall: 19977.5, 0.00259218/step, 1.66835 hours remaining, 211.097656 MB of memory in use. ENERGY: 7683000 615.8814 1773.2565 1758.3769 93.6564 -212289.4129 18179.9715 0.0000 0.0000 34296.8435 -155571.4266 297.4400 -189868.2701 -155483.5050 299.0693 67.1262 99.7263 559365.9060 -0.3685 -0.3997 PRESSURE: 7684000 -73.0654 174.387 -106.23 174.387 -264.82 97.8851 -106.229 97.8857 -83.2743 GPRESSURE: 7684000 -34.3364 178.448 -73.1551 210.552 -254.424 46.3695 -102.176 102.289 -39.4624 PRESSAVG: 7684000 9.22359 -13.2038 -7.45833 -13.2038 18.8432 -17.456 -7.45834 -17.456 -3.94082 GPRESSAVG: 7684000 9.15161 -13.3631 -6.90907 -13.7103 18.7682 -17.6765 -7.78072 -17.1642 -3.82818 TIMING: 7684000 CPU: 19980.1, 0.00258943/step Wall: 19980.1, 0.00258943/step, 1.66587 hours remaining, 211.097656 MB of memory in use. ENERGY: 7684000 635.9475 1817.8481 1759.8580 105.0886 -212552.5762 18206.2031 0.0000 0.0000 34514.7725 -155512.8584 299.3300 -190027.6308 -155421.9203 298.7405 -140.3867 -109.4076 562175.4232 8.0420 8.0305 LDB: ============= START OF LOAD BALANCING ============== 19984.2 LDB: ============== END OF LOAD BALANCING =============== 19984.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19984.2 LDB: ============= START OF LOAD BALANCING ============== 19984.4 LDB: Largest compute 5842 load 0.025869 is 21.7% of average load 0.119220 LDB: Average compute 0.001338 is 1.1% of average load 0.119220 LDB: TIME 19984.4 LOAD: AVG 0.11922 MAX 0.165215 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 19984.4 LOAD: AVG 0.11922 MAX 0.165215 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.59 MB LDB: TIME 19984.4 LOAD: AVG 0.11922 MAX 0.165215 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19984.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19984.4 PRESSURE: 7685000 -159.944 -3.09142 -192.72 -3.09016 -237.614 -44.2295 -192.719 -44.2289 -164.096 GPRESSURE: 7685000 -149.382 -24.3408 -239.176 -23.4237 -229.388 -31.7559 -166.698 -146.082 -95.7805 PRESSAVG: 7685000 15.9947 -20.6206 -14.0958 -20.6206 -21.5318 -14.1258 -14.0959 -14.1258 -1.24025 GPRESSAVG: 7685000 15.9607 -20.0339 -14.5347 -20.5988 -21.42 -13.8948 -13.821 -14.342 -1.22499 TIMING: 7685000 CPU: 19982.7, 0.00259327/step Wall: 19982.7, 0.00259327/step, 1.66762 hours remaining, 210.785156 MB of memory in use. ENERGY: 7685000 606.8605 1748.7571 1746.8935 108.3596 -212699.9708 18267.4210 0.0000 0.0000 34598.6330 -155623.0461 300.0573 -190221.6791 -155529.5296 299.3838 -187.2179 -158.1837 563312.0110 -2.2591 -2.2281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7685000 WRITING COORDINATES TO DCD FILE MD.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 -11.267 -96.8819 168.073 -96.8812 77.972 42.1065 168.072 42.106 -61.2664 GPRESSURE: 7686000 5.18368 -71.9244 214.466 -151.727 78.3206 7.95903 111.511 66.0281 29.5939 PRESSAVG: 7686000 -17.7055 4.01281 22.9366 4.01277 17.0205 0.177313 22.9366 0.177355 8.43569 GPRESSAVG: 7686000 -17.7578 4.16023 22.8125 3.69467 17.2421 -0.452958 22.4325 0.645631 8.30308 TIMING: 7686000 CPU: 19985.3, 0.00259/step Wall: 19985.3, 0.00259/step, 1.6648 hours remaining, 210.785156 MB of memory in use. ENERGY: 7686000 596.0668 1776.4066 1726.8083 99.1748 -212628.1227 18363.6910 0.0000 0.0000 34419.0927 -155646.8825 298.5002 -190065.9752 -155551.8478 298.6956 1.8129 37.6994 561629.8587 2.5836 2.5958 PRESSURE: 7687000 -151.786 46.4462 95.6459 46.4455 -175.95 -39.2243 95.6458 -39.2258 -0.800962 GPRESSURE: 7687000 -73.3938 12.8813 135.394 -0.759044 -164.043 -33.1725 148.251 -7.89243 23.1895 PRESSAVG: 7687000 7.97256 6.95474 16.8359 6.9547 -16.6767 -1.90675 16.8359 -1.90675 9.8399 GPRESSAVG: 7687000 8.09047 6.77005 17.2617 7.51563 -16.8289 -1.49297 16.9632 -2.79955 9.93423 TIMING: 7687000 CPU: 19987.9, 0.00258191/step Wall: 19987.9, 0.00258191/step, 1.65888 hours remaining, 210.785156 MB of memory in use. ENERGY: 7687000 605.4766 1805.3996 1760.2440 95.7397 -212367.2766 18207.4467 0.0000 0.0000 34323.7929 -155569.1770 297.6737 -189892.9699 -155482.6284 298.6077 -109.5121 -71.4157 560876.6586 0.3786 0.3986 PRESSURE: 7688000 -191.437 -212.271 47.7999 -212.272 -30.3925 31.7757 47.7996 31.7761 -80.9649 GPRESSURE: 7688000 -125.768 -192.541 41.0006 -202.34 -17.6776 23.7419 88.2863 169.33 -65.5442 PRESSAVG: 7688000 1.76737 -7.0347 -25.0661 -7.03472 10.3794 -11.78 -25.0661 -11.7801 -12.5805 GPRESSAVG: 7688000 1.67196 -7.15295 -25.2556 -7.15923 10.4162 -11.6298 -24.8558 -11.3816 -12.4399 TIMING: 7688000 CPU: 19990.5, 0.00259546/step Wall: 19990.5, 0.00259546/step, 1.66686 hours remaining, 210.785156 MB of memory in use. ENERGY: 7688000 594.5888 1803.1457 1724.8491 92.1311 -212266.3223 18191.1756 0.0000 0.0000 34368.3218 -155492.1101 298.0599 -189860.4319 -155401.3694 298.8070 -100.9316 -69.6632 561457.0838 -0.1446 -0.1172 LDB: ============= START OF LOAD BALANCING ============== 19994.5 LDB: ============== END OF LOAD BALANCING =============== 19994.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19994.5 LDB: ============= START OF LOAD BALANCING ============== 19994.8 LDB: Largest compute 5842 load 0.025951 is 21.8% of average load 0.119170 LDB: Average compute 0.001329 is 1.1% of average load 0.119170 LDB: TIME 19994.8 LOAD: AVG 0.11917 MAX 0.166633 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 19994.8 LOAD: AVG 0.11917 MAX 0.166633 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.27 MB LDB: TIME 19994.8 LOAD: AVG 0.11917 MAX 0.166633 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.27 MB LDB: ============== END OF LOAD BALANCING =============== 19994.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19994.8 PRESSURE: 7689000 45.543 77.7327 -33.1189 77.7327 -95.5662 7.72554 -33.1201 7.72514 -7.68092 GPRESSURE: 7689000 51.3675 72.0436 6.99596 78.0441 -55.0864 13.0152 -47.0753 -10.8558 47.1675 PRESSAVG: 7689000 -19.5196 -22.0572 10.1262 -22.0572 -21.8622 9.34207 10.1262 9.34205 46.0732 GPRESSAVG: 7689000 -19.2256 -21.5909 10.2259 -22.3964 -21.8529 9.34972 9.95996 9.18144 46.1573 TIMING: 7689000 CPU: 19993.1, 0.00259007/step Wall: 19993.1, 0.00259007/step, 1.66268 hours remaining, 212.578125 MB of memory in use. ENERGY: 7689000 603.3317 1825.2347 1759.8939 96.9476 -212472.1840 18319.5930 0.0000 0.0000 34400.4922 -155466.6910 298.3389 -189867.1832 -155381.7026 299.1657 -19.2347 14.4829 560113.0420 1.5638 1.6929 PRESSURE: 7690000 -30.3402 29.0316 -32.545 29.0323 57.9495 -1.44494 -32.5453 -1.44477 28.9688 GPRESSURE: 7690000 -71.1153 11.2366 -7.38066 68.214 119.336 -41.9944 29.0074 -28.1275 91.2127 PRESSAVG: 7690000 -19.5788 9.91615 -21.3071 9.91618 6.79812 -2.92057 -21.3071 -2.92052 16.928 GPRESSAVG: 7690000 -19.8539 9.58689 -20.7524 10.0031 7.12508 -3.59965 -21.4693 -2.03117 17.1065 TIMING: 7690000 CPU: 19995.7, 0.00258556/step Wall: 19995.7, 0.00258556/step, 1.65907 hours remaining, 212.777344 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: 7690000 645.0994 1788.0419 1741.4654 94.9378 -212434.1573 18342.9238 0.0000 0.0000 34825.3795 -154996.3095 302.0238 -189821.6890 -154905.2091 300.0297 18.8594 46.4777 561181.3259 1.3824 1.4592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7690000 WRITING COORDINATES TO DCD FILE MD.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 -194.077 -12.2772 -98.6286 -12.2761 -0.712031 -19.1023 -98.6292 -19.102 -337.562 GPRESSURE: 7691000 -167.273 -9.68257 -106.759 6.54301 10.394 -59.9362 -52.7347 94.5096 -252.768 PRESSAVG: 7691000 -23.1989 13.7713 -23.975 13.7713 14.6804 11.8135 -23.975 11.8135 18.6709 GPRESSAVG: 7691000 -22.9511 13.7272 -24.2763 13.7149 14.574 12.3204 -23.6869 11.4979 18.7317 TIMING: 7691000 CPU: 19998.3, 0.00265426/step Wall: 19998.3, 0.00265426/step, 1.70242 hours remaining, 212.777344 MB of memory in use. ENERGY: 7691000 608.7272 1750.0828 1763.5835 100.4853 -212165.1326 18109.8540 0.0000 0.0000 34531.7298 -155300.6701 299.4771 -189832.3999 -155208.7522 299.7340 -177.4504 -136.5491 561840.3155 3.3841 3.4516 PRESSURE: 7692000 -128.811 -82.381 74.8929 -82.3806 61.4826 -4.94436 74.8925 -4.94349 32.9185 GPRESSURE: 7692000 -81.4106 -120.704 144.26 -14.1129 36.409 42.7581 82.0612 17.998 99.6151 PRESSAVG: 7692000 21.5814 -4.89342 -5.20243 -4.89343 -6.81545 36.0371 -5.20243 36.0372 -1.51742 GPRESSAVG: 7692000 21.6766 -4.79858 -5.21264 -4.94275 -6.81599 36.0491 -5.27945 36.1242 -1.61998 TIMING: 7692000 CPU: 20000.9, 0.00259152/step Wall: 20000.9, 0.00259152/step, 1.66146 hours remaining, 212.777344 MB of memory in use. ENERGY: 7692000 612.5281 1807.6913 1764.1728 99.8063 -212578.2344 18162.2150 0.0000 0.0000 34298.4964 -155833.3245 297.4543 -190131.8209 -155738.2147 298.2133 -11.4699 18.2045 562538.7081 4.4162 4.4135 LDB: ============= START OF LOAD BALANCING ============== 20004.9 LDB: ============== END OF LOAD BALANCING =============== 20004.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20005 LDB: ============= START OF LOAD BALANCING ============== 20005.2 LDB: Largest compute 5842 load 0.025636 is 21.5% of average load 0.119252 LDB: Average compute 0.001340 is 1.1% of average load 0.119252 LDB: TIME 20005.2 LOAD: AVG 0.119252 MAX 0.165808 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.625 MB LDB: TIME 20005.2 LOAD: AVG 0.119252 MAX 0.165808 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 20005.2 LOAD: AVG 0.119252 MAX 0.165808 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: ============== END OF LOAD BALANCING =============== 20005.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20005.2 PRESSURE: 7693000 -227.364 -91.7559 44.8922 -91.7556 -79.701 -38.923 44.8918 -38.921 -190.804 GPRESSURE: 7693000 -226.687 -108.542 79.0972 -153.452 7.07909 2.82218 84.7487 -40.5749 -183.553 PRESSAVG: 7693000 12.0344 11.0666 -21.9588 11.0666 17.793 14.1435 -21.9588 14.1436 -17.5366 GPRESSAVG: 7693000 11.8598 10.7566 -21.9116 11.2866 18.1092 13.8612 -21.8397 13.9171 -17.5131 TIMING: 7693000 CPU: 20003.5, 0.00259363/step Wall: 20003.5, 0.00259363/step, 1.66208 hours remaining, 212.328125 MB of memory in use. ENERGY: 7693000 577.3814 1755.8639 1745.8459 101.3542 -212324.5440 18044.4873 0.0000 0.0000 34410.7848 -155688.8266 298.4282 -190099.6114 -155590.9101 299.2345 -165.9562 -134.3867 560175.6543 4.0970 4.1520 PRESSURE: 7694000 -107.687 -49.1338 147.985 -49.1331 -74.8108 -19.4957 147.985 -19.4959 -285.62 GPRESSURE: 7694000 -100.37 -27.6364 170.951 -66.4109 -27.319 63.4887 116.426 -16.739 -231.751 PRESSAVG: 7694000 10.4031 -13.7355 18.8238 -13.7355 17.0555 -16.3565 18.8239 -16.3565 -34.109 GPRESSAVG: 7694000 10.5153 -13.9124 18.7451 -14.0223 17.0903 -16.1663 18.8722 -16.5556 -33.9807 TIMING: 7694000 CPU: 20006.1, 0.00258977/step Wall: 20006.1, 0.00258977/step, 1.65889 hours remaining, 212.527344 MB of memory in use. ENERGY: 7694000 593.3268 1783.3893 1743.7369 96.3650 -211911.4698 17873.3371 0.0000 0.0000 34208.8776 -155612.4370 296.6771 -189821.3147 -155516.5946 298.5991 -156.0394 -119.8135 560183.0832 -2.2168 -2.1250 PRESSURE: 7695000 27.4325 -63.5274 -135.77 -63.5267 -142.081 179.548 -135.77 179.546 201.615 GPRESSURE: 7695000 31.1525 -125.845 -135.114 18.5922 -90.7276 197.8 -186.791 190.401 244.791 PRESSAVG: 7695000 -1.94497 14.6053 -14.4104 14.6054 3.19556 9.42606 -14.4104 9.42605 0.533785 GPRESSAVG: 7695000 -1.83094 14.6468 -14.0898 14.8814 3.03 9.30097 -14.8224 9.62897 0.569267 TIMING: 7695000 CPU: 20008.7, 0.00258819/step Wall: 20008.7, 0.00258819/step, 1.65716 hours remaining, 212.527344 MB of memory in use. ENERGY: 7695000 596.0662 1832.6179 1745.7131 91.1428 -212800.8376 18405.9944 0.0000 0.0000 34375.7331 -155753.5701 298.1242 -190129.3032 -155659.6786 298.3245 28.9891 61.7386 560929.9717 0.5948 0.5894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7695000 WRITING COORDINATES TO DCD FILE MD.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 -158.312 114.296 87.5231 114.295 -81.553 53.1926 87.523 53.1935 56.3502 GPRESSURE: 7696000 -123.871 59.5785 122.216 106.562 -85.6567 103.402 104.254 70.6881 132.599 PRESSAVG: 7696000 12.1414 9.5107 8.35252 9.51069 1.67534 -14.2732 8.35251 -14.2732 -3.16246 GPRESSAVG: 7696000 12.0288 9.57413 8.18309 9.42187 1.50533 -14.736 9.23801 -13.792 -3.11424 TIMING: 7696000 CPU: 20011.3, 0.00259637/step Wall: 20011.3, 0.00259637/step, 1.66168 hours remaining, 212.652344 MB of memory in use. ENERGY: 7696000 623.9182 1744.6095 1745.7988 99.6818 -212248.5256 18128.9497 0.0000 0.0000 34514.9267 -155390.6409 299.3313 -189905.5676 -155298.8113 298.9329 -61.1716 -25.6427 560821.7139 3.5514 3.4733 LDB: ============= START OF LOAD BALANCING ============== 20015.3 LDB: ============== END OF LOAD BALANCING =============== 20015.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20015.3 LDB: ============= START OF LOAD BALANCING ============== 20015.6 LDB: Largest compute 5842 load 0.023286 is 19.5% of average load 0.119128 LDB: Average compute 0.001331 is 1.1% of average load 0.119128 LDB: TIME 20015.6 LOAD: AVG 0.119128 MAX 0.166296 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 20015.6 LOAD: AVG 0.119128 MAX 0.166296 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: TIME 20015.6 LOAD: AVG 0.119128 MAX 0.166296 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20015.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20015.6 PRESSURE: 7697000 -199.038 49.9262 47.0213 49.9268 -75.3973 -21.6703 47.0212 -21.6704 -48.0274 GPRESSURE: 7697000 -153.903 -30.1476 -1.73933 106.066 -61.0694 -25.5271 15.408 -91.4236 -5.12764 PRESSAVG: 7697000 -14.5749 18.885 13.3694 18.885 16.6744 -9.56424 13.3693 -9.56422 4.00668 GPRESSAVG: 7697000 -14.3702 18.3991 13.5995 19.4423 16.5538 -9.42764 12.771 -9.6425 3.78142 TIMING: 7697000 CPU: 20013.9, 0.00258877/step Wall: 20013.9, 0.00258877/step, 1.65609 hours remaining, 210.582031 MB of memory in use. ENERGY: 7697000 606.9516 1745.1753 1775.0605 102.0414 -212345.6438 18150.4130 0.0000 0.0000 34413.4944 -155552.5075 298.4517 -189966.0019 -155455.0611 298.9010 -107.4876 -73.3666 563016.5626 2.0354 1.9884 PRESSURE: 7698000 36.3006 38.5816 65.6936 38.5817 -396.453 45.218 65.6949 45.2173 -273.702 GPRESSURE: 7698000 69.5673 -16.9723 51.2149 77.2055 -343.662 18.6546 64.6354 118.987 -263.887 PRESSAVG: 7698000 -22.8621 -12.35 26.6757 -12.35 28.1081 -16.625 26.6757 -16.6251 -3.48952 GPRESSAVG: 7698000 -22.9081 -12.0739 26.4016 -12.757 27.8201 -16.7031 27.0993 -16.5073 -3.41361 TIMING: 7698000 CPU: 20016.5, 0.0025863/step Wall: 20016.5, 0.0025863/step, 1.65379 hours remaining, 210.582031 MB of memory in use. ENERGY: 7698000 598.7031 1840.3442 1762.2425 102.8607 -212309.2957 18077.6392 0.0000 0.0000 34267.6985 -155659.8075 297.1873 -189927.5060 -155564.2640 297.9820 -211.2848 -179.3272 563558.3169 0.5855 0.4994 PRESSURE: 7699000 125.865 -56.0264 44.0735 -56.0271 -168.01 -46.6054 44.0737 -46.6061 -1.34495 GPRESSURE: 7699000 170.665 -134.665 25.7229 -4.62861 -124.504 -20.0353 45.7215 0.83403 7.47877 PRESSAVG: 7699000 22.2502 -4.64324 -3.38579 -4.64326 -41.2144 18.033 -3.3858 18.033 -0.235795 GPRESSAVG: 7699000 21.9298 -4.86863 -3.37323 -4.74236 -40.8272 18.407 -3.49704 17.8767 -0.155189 TIMING: 7699000 CPU: 20019, 0.00258603/step Wall: 20019, 0.00258603/step, 1.6529 hours remaining, 210.582031 MB of memory in use. ENERGY: 7699000 593.0501 1797.9297 1763.0145 103.3611 -212477.8560 18370.4193 0.0000 0.0000 34773.2465 -155076.8349 301.5716 -189850.0813 -154987.8578 299.0557 -14.4969 17.8800 562216.6696 -6.4000 -6.3509 PRESSURE: 7700000 7.4552 8.8861 67.2848 8.88559 -74.5313 52.2663 67.285 52.2645 -127.748 GPRESSURE: 7700000 30.1577 -62.6271 147.045 43.0122 -40.2921 32.8189 -3.29763 9.33263 -67.1847 PRESSAVG: 7700000 5.37026 -11.7309 -0.0195986 -11.7309 18.7678 -28.5278 -0.0195853 -28.5278 -39.6554 GPRESSAVG: 7700000 5.43441 -11.6852 0.00647462 -11.441 18.8348 -28.5752 -0.392047 -28.7838 -39.7052 TIMING: 7700000 CPU: 20021.6, 0.00257807/step Wall: 20021.6, 0.00257807/step, 1.6471 hours remaining, 210.582031 MB of memory 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 583.8243 1798.2163 1741.5605 105.3589 -212267.2970 18221.8613 0.0000 0.0000 34552.8013 -155263.6744 299.6598 -189816.4757 -155171.9812 300.2818 -64.9413 -25.7731 561103.7328 -5.1724 -5.1453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7700000 WRITING COORDINATES TO DCD FILE MD.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 ============== 20025.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20025.7 LDB: =============== DONE WITH MIGRATION ================ 20025.7 LDB: ============= START OF LOAD BALANCING ============== 20025.9 LDB: Largest compute 5842 load 0.023922 is 20.1% of average load 0.119171 LDB: Average compute 0.001334 is 1.1% of average load 0.119171 LDB: TIME 20025.9 LOAD: AVG 0.119171 MAX 0.165459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 20025.9 LOAD: AVG 0.119171 MAX 0.165459 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.656 MB LDB: TIME 20025.9 LOAD: AVG 0.119171 MAX 0.165459 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20025.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20025.9 PRESSURE: 7701000 142.459 30.5176 -21.4856 30.5183 17.3595 -53.765 -21.4856 -53.7646 -192.247 GPRESSURE: 7701000 186.506 26.9297 -70.8936 -16.8971 -10.5604 -38.3201 3.38137 -122.752 -125.633 PRESSAVG: 7701000 24.6224 -16.7355 -0.861205 -16.7354 9.05609 -58.2163 -0.861225 -58.2163 -41.6728 GPRESSAVG: 7701000 24.5755 -16.7469 -0.935789 -16.3696 8.8879 -58.0498 -0.608684 -57.7247 -41.6397 TIMING: 7701000 CPU: 20024.2, 0.00260901/step Wall: 20024.2, 0.00260901/step, 1.66614 hours remaining, 211.808594 MB of memory in use. ENERGY: 7701000 584.1337 1822.6532 1739.7118 87.9066 -212199.3606 18199.8534 0.0000 0.0000 34652.5434 -155112.5587 300.5248 -189765.1021 -155011.0795 299.6301 -10.8096 16.7708 561826.6689 -2.6648 -2.7254 PRESSURE: 7702000 -31.2313 -52.4986 -67.5565 -52.4992 -62.2214 95.7148 -67.5557 95.7149 -201.946 GPRESSURE: 7702000 -50.8517 16.3449 -31.9614 -80.0802 -8.83056 -16.3705 -33.6824 107.68 -133.762 PRESSAVG: 7702000 12.9126 13.0223 11.1273 13.0223 21.7863 -13.1475 11.1273 -13.1475 -24.9271 GPRESSAVG: 7702000 12.921 12.813 10.8456 12.9278 21.7386 -13.6943 11.2164 -13.0535 -24.8684 TIMING: 7702000 CPU: 20026.8, 0.00258436/step Wall: 20026.8, 0.00258436/step, 1.64968 hours remaining, 212.011719 MB of memory in use. ENERGY: 7702000 615.3807 1777.2085 1791.1976 104.3445 -212143.6827 18013.5637 0.0000 0.0000 34461.0877 -155380.9001 298.8644 -189841.9878 -155283.4649 299.7221 -98.4663 -64.4814 561355.9788 3.2573 3.2637 PRESSURE: 7703000 -70.5545 -39.5643 -128.383 -39.5653 -102.478 -76.7234 -128.384 -76.7246 428.359 GPRESSURE: 7703000 -67.9158 -49.6633 -159.454 -26.2049 13.1537 -18.1711 -158.984 -137.165 404.284 PRESSAVG: 7703000 8.07049 -13.8858 -28.2614 -13.8858 22.4614 -24.471 -28.2614 -24.471 -33.9244 GPRESSAVG: 7703000 8.20684 -13.9453 -27.8383 -13.8667 22.4975 -24.0673 -28.4977 -24.5627 -34.0602 TIMING: 7703000 CPU: 20029.4, 0.0025778/step Wall: 20029.4, 0.0025778/step, 1.64478 hours remaining, 212.011719 MB of memory in use. ENERGY: 7703000 608.3032 1785.6821 1754.4925 101.8254 -212430.6897 18523.2823 0.0000 0.0000 34496.8814 -155160.2227 299.1748 -189657.1041 -155060.5806 299.8434 85.1088 116.5072 563125.1346 -1.1308 -1.1186 PRESSURE: 7704000 109.877 100.417 -158.248 100.417 -102.4 230.01 -158.247 230.011 219.14 GPRESSURE: 7704000 156.232 46.8254 -218.192 113.292 -84.5614 164.614 -110.415 276.521 239.947 PRESSAVG: 7704000 29.04 32.0231 3.53558 32.0231 -47.0154 -21.3313 3.53558 -21.3313 17.2078 GPRESSAVG: 7704000 29.2846 32.3237 3.56772 31.7655 -47.4905 -21.7155 3.4604 -21.4019 17.3621 TIMING: 7704000 CPU: 20032, 0.00256478/step Wall: 20032, 0.00256478/step, 1.63576 hours remaining, 212.011719 MB of memory in use. ENERGY: 7704000 574.1992 1740.3262 1785.1813 108.7550 -212439.1022 18434.1372 0.0000 0.0000 34468.5869 -155327.9164 298.9295 -189796.5033 -155236.9600 299.3903 75.5390 103.8724 561641.5133 -0.2559 -0.2813 LDB: ============= START OF LOAD BALANCING ============== 20036 LDB: ============== END OF LOAD BALANCING =============== 20036 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20036 LDB: ============= START OF LOAD BALANCING ============== 20036.2 LDB: Largest compute 5841 load 0.022279 is 18.7% of average load 0.119234 LDB: Average compute 0.001327 is 1.1% of average load 0.119234 LDB: TIME 20036.2 LOAD: AVG 0.119234 MAX 0.165931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 20036.2 LOAD: AVG 0.119234 MAX 0.165931 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: TIME 20036.2 LOAD: AVG 0.119234 MAX 0.165931 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: ============== END OF LOAD BALANCING =============== 20036.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20036.3 PRESSURE: 7705000 -34.0201 45.4488 -6.55608 45.449 15.6219 83.3552 -6.55652 83.356 -143.777 GPRESSURE: 7705000 -21.7474 136.539 89.5739 4.08682 67.4124 135.918 18.5704 -9.94237 -105.55 PRESSAVG: 7705000 14.4244 18.0151 4.08331 18.0151 -14.4554 26.4559 4.08331 26.4559 8.12336 GPRESSAVG: 7705000 13.8935 17.7828 4.49088 17.9089 -14.1527 26.7135 4.00827 26.367 8.18253 TIMING: 7705000 CPU: 20034.5, 0.00257677/step Wall: 20034.5, 0.00257677/step, 1.64269 hours remaining, 211.554688 MB of memory in use. ENERGY: 7705000 595.8618 1762.6759 1759.0785 99.1933 -211915.9249 18065.4243 0.0000 0.0000 34316.7856 -155316.9055 297.6130 -189633.6911 -155215.7635 298.8689 -54.0585 -19.9616 562547.7454 2.6974 2.6411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7705000 WRITING COORDINATES TO DCD FILE MD.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 -312.775 -49.3622 -11.7165 -49.362 129.961 -39.2413 -11.717 -39.2419 -143.626 GPRESSURE: 7706000 -288.705 -3.67401 -64.0507 -0.0567873 142.775 -23.5852 65.8849 33.8408 -81.5281 PRESSAVG: 7706000 -18.5522 -13.8396 -2.20926 -13.8396 36.8502 30.3994 -2.20924 30.3994 -8.98345 GPRESSAVG: 7706000 -18.3753 -13.7975 -2.07885 -13.8731 36.8125 30.4822 -2.38017 30.2935 -8.89955 TIMING: 7706000 CPU: 20037.2, 0.00270086/step Wall: 20037.2, 0.00270086/step, 1.72105 hours remaining, 211.753906 MB of memory in use. ENERGY: 7706000 595.1251 1830.2378 1757.4519 101.2645 -212023.6379 18054.1486 0.0000 0.0000 34225.0483 -155460.3618 296.8174 -189685.4100 -155361.6288 298.2453 -108.8133 -75.8195 562460.8440 3.1048 3.1792 PRESSURE: 7707000 -383.076 95.6589 42.4493 95.6578 -180.458 61.907 42.4492 61.9073 -172.44 GPRESSURE: 7707000 -305.128 77.5604 -76.4737 -42.8156 -151.925 45.4497 97.801 77.9876 -176.587 PRESSAVG: 7707000 44.9298 18.1884 1.18191 18.1884 -12.2364 -7.24869 1.18189 -7.24873 -29.495 GPRESSAVG: 7707000 45.1492 18.3651 0.826668 18.0539 -12.3885 -7.55609 1.33958 -6.91645 -29.7003 TIMING: 7707000 CPU: 20039.8, 0.00257127/step Wall: 20039.8, 0.00257127/step, 1.63776 hours remaining, 211.753906 MB of memory in use. ENERGY: 7707000 581.6042 1778.9327 1780.4145 94.3956 -211803.6840 17856.8799 0.0000 0.0000 34217.2587 -155494.1982 296.7498 -189711.4569 -155407.4710 298.9773 -245.3245 -211.2132 562605.1061 1.0661 1.0202 PRESSURE: 7708000 -268.56 -14.0129 -54.1565 -14.012 -165.764 -38.6519 -54.1568 -38.6531 -258.077 GPRESSURE: 7708000 -203.652 51.1797 -23.7619 7.12323 -153.842 -57.9228 -113.295 -31.7984 -219.764 PRESSAVG: 7708000 8.83653 11.9999 11.6286 11.9999 1.97485 -20.8724 11.6286 -20.8724 1.67653 GPRESSAVG: 7708000 8.76119 11.7719 11.1928 12.1393 2.11498 -20.138 12.109 -21.1738 1.65945 TIMING: 7708000 CPU: 20042.4, 0.00257845/step Wall: 20042.4, 0.00257845/step, 1.64162 hours remaining, 211.753906 MB of memory in use. ENERGY: 7708000 626.5987 1794.9130 1744.0283 115.4386 -212126.7084 17983.0051 0.0000 0.0000 34395.2562 -155467.4685 298.2935 -189862.7247 -155372.0319 299.1510 -230.8005 -192.4195 562126.3362 4.1626 4.1785 LDB: ============= START OF LOAD BALANCING ============== 20046.4 LDB: ============== END OF LOAD BALANCING =============== 20046.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20046.4 LDB: ============= START OF LOAD BALANCING ============== 20046.7 LDB: Largest compute 5842 load 0.022992 is 19.3% of average load 0.119194 LDB: Average compute 0.001326 is 1.1% of average load 0.119194 LDB: TIME 20046.7 LOAD: AVG 0.119194 MAX 0.1691 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 20046.7 LOAD: AVG 0.119194 MAX 0.1691 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 20046.7 LOAD: AVG 0.119194 MAX 0.1691 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 20046.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20046.7 PRESSURE: 7709000 -9.98555 32.3628 -123.062 32.3629 -122.002 64.3418 -123.062 64.3414 24.5969 GPRESSURE: 7709000 112.842 47.9764 -123.034 26.7261 -107.158 52.0997 -71.9089 -1.98779 -1.2833 PRESSAVG: 7709000 8.05815 40.8378 -10.593 40.8378 13.6546 -25.2551 -10.593 -25.255 -27.2486 GPRESSAVG: 7709000 8.07139 40.9589 -9.98865 40.8013 13.7892 -25.6304 -11.0639 -25.2918 -27.4063 TIMING: 7709000 CPU: 20045, 0.00259918/step Wall: 20045, 0.00259918/step, 1.65409 hours remaining, 211.097656 MB of memory in use. ENERGY: 7709000 581.0023 1825.7981 1750.4718 104.7719 -212392.0124 18529.3529 0.0000 0.0000 34105.3922 -155495.2232 295.7796 -189600.6154 -155403.8761 298.6064 -35.7969 1.4668 563206.1737 -1.8453 -1.8486 PRESSURE: 7710000 76.9964 110.097 -126.053 110.097 -210.345 79.2845 -126.052 79.2847 34.2302 GPRESSURE: 7710000 122.99 91.1341 -157.29 74.0845 -167.112 77.3489 -220.929 129.719 42.7442 PRESSAVG: 7710000 13.1277 -9.43981 -3.49828 -9.43987 14.1713 1.83149 -3.49828 1.83147 -9.533 GPRESSAVG: 7710000 13.0291 -9.9852 -3.70556 -8.83893 14.2479 2.1768 -3.79994 1.68189 -9.16404 TIMING: 7710000 CPU: 20047.6, 0.00257338/step Wall: 20047.6, 0.00257338/step, 1.63696 hours remaining, 211.296875 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: 7710000 601.2331 1854.5869 1747.0219 97.0624 -212125.2321 18034.4033 0.0000 0.0000 34418.6420 -155372.2824 298.4963 -189790.9245 -155283.7733 299.1358 -33.0395 -0.4592 558865.9990 5.9220 6.0377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7710000 WRITING COORDINATES TO DCD FILE MD.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 33.9281 -10.0694 -93.3278 -10.0688 148.233 -174.342 -93.3275 -174.341 30.9205 GPRESSURE: 7711000 74.2374 71.0661 -5.99173 -116.546 172.406 -291.54 -118.799 -105.326 72.9628 PRESSAVG: 7711000 1.96244 -10.7329 0.519178 -10.7329 15.2649 3.8556 0.519207 3.85555 2.87149 GPRESSAVG: 7711000 2.31867 -10.6603 0.384841 -11.2798 15.4766 3.24213 0.701092 4.32757 2.55444 TIMING: 7711000 CPU: 20050.2, 0.0026411/step Wall: 20050.2, 0.0026411/step, 1.6793 hours remaining, 211.296875 MB of memory in use. ENERGY: 7711000 574.3055 1715.5392 1750.7790 95.5031 -212537.2351 18340.0006 0.0000 0.0000 34771.2648 -155289.8428 301.5544 -190061.1076 -155192.8321 299.3754 71.0273 106.5355 560000.7794 6.6996 6.7832 PRESSURE: 7712000 -170.704 -16.577 10.3984 -16.5773 -68.4172 37.6665 10.3988 37.6672 -91.3992 GPRESSURE: 7712000 -200.081 -26.0022 -18.349 -55.8009 -45.9212 45.8734 0.274087 62.4743 26.9633 PRESSAVG: 7712000 15.1275 1.88721 -10.3037 1.88719 12.2691 -24.0632 -10.3037 -24.0632 -12.9162 GPRESSAVG: 7712000 14.7931 1.43053 -10.5628 2.12783 12.1169 -23.7217 -9.93064 -24.3738 -12.6282 TIMING: 7712000 CPU: 20052.8, 0.00256973/step Wall: 20052.8, 0.00256973/step, 1.6332 hours remaining, 211.296875 MB of memory in use. ENERGY: 7712000 582.5193 1840.6217 1769.7011 106.8699 -212230.7965 18163.4064 0.0000 0.0000 34420.5528 -155347.1254 298.5129 -189767.6782 -155251.4056 299.6570 -110.1734 -73.0128 562385.7841 4.8268 4.7606 LDB: ============= START OF LOAD BALANCING ============== 20056.8 LDB: ============== END OF LOAD BALANCING =============== 20056.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20056.8 LDB: ============= START OF LOAD BALANCING ============== 20057.1 LDB: Largest compute 5842 load 0.022666 is 19.0% of average load 0.119225 LDB: Average compute 0.001333 is 1.1% of average load 0.119225 LDB: TIME 20057.1 LOAD: AVG 0.119225 MAX 0.164973 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.324 MB LDB: TIME 20057.1 LOAD: AVG 0.119225 MAX 0.164973 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.379 MB LDB: TIME 20057.1 LOAD: AVG 0.119225 MAX 0.164973 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20057.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20057.1 PRESSURE: 7713000 -56.3095 -48.6808 -156.168 -48.6829 65.4938 87.2656 -156.169 87.2664 106.466 GPRESSURE: 7713000 -6.08336 -14.7314 -112.069 -73.3287 106.89 98.1487 -175.212 157.836 111.078 PRESSAVG: 7713000 -13.3006 2.44693 -18.4256 2.44691 6.26483 -4.52813 -18.4256 -4.52814 5.73437 GPRESSAVG: 7713000 -13.3007 3.1634 -17.8397 1.88515 6.31062 -4.39908 -18.7554 -4.2936 5.87589 TIMING: 7713000 CPU: 20055.3, 0.0025844/step Wall: 20055.3, 0.0025844/step, 1.64181 hours remaining, 209.761719 MB of memory in use. ENERGY: 7713000 571.5997 1720.8584 1764.6398 88.8890 -212392.9976 18313.2705 0.0000 0.0000 34606.7003 -155327.0399 300.1273 -189933.7402 -155226.7073 298.9987 38.5500 70.6281 562675.7567 -0.4338 -0.3714 PRESSURE: 7714000 134.372 1.15195 -15.5198 1.15217 -145.982 -97.2021 -15.5198 -97.2029 141.588 GPRESSURE: 7714000 158.718 9.20129 49.1647 -48.8957 -80.4889 -21.653 -25.8831 -81.9936 147.668 PRESSAVG: 7714000 -29.2313 -7.43965 -14.5132 -7.43969 26.9945 25.8554 -14.5132 25.8554 13.1581 GPRESSAVG: 7714000 -29.3881 -7.88071 -15.1772 -7.25481 26.8302 26.0559 -13.8245 25.5353 13.2391 TIMING: 7714000 CPU: 20057.9, 0.00257587/step Wall: 20057.9, 0.00257587/step, 1.63568 hours remaining, 209.761719 MB of memory in use. ENERGY: 7714000 590.7809 1760.0223 1765.4053 93.0151 -212102.0235 18272.6196 0.0000 0.0000 34581.1449 -155039.0354 299.9056 -189620.1803 -154940.4668 299.7037 43.3257 75.2989 560908.5693 3.6404 3.5604 PRESSURE: 7715000 -213.267 121.823 125.781 121.822 73.2943 72.141 125.783 72.141 -6.25586 GPRESSURE: 7715000 -187.451 -5.69121 207.724 89.6573 122.205 136.527 84.5527 28.7038 23.9395 PRESSAVG: 7715000 -7.56599 2.68392 33.6575 2.6839 -23.0054 -30.2939 33.6575 -30.2939 27.798 GPRESSAVG: 7715000 -7.52454 2.56254 34.1571 2.72464 -23.0316 -30.8785 33.5822 -29.9822 27.6328 TIMING: 7715000 CPU: 20060.5, 0.00257842/step Wall: 20060.5, 0.00257842/step, 1.63658 hours remaining, 209.761719 MB of memory in use. ENERGY: 7715000 621.0860 1771.7334 1763.8862 94.0407 -212266.3883 18333.1058 0.0000 0.0000 34312.9607 -155369.5754 297.5798 -189682.5361 -155279.3516 299.4615 -48.7427 -13.7690 564342.9920 -0.9244 -0.9744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7715000 WRITING COORDINATES TO DCD FILE MD.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 -124.097 222.759 -103.024 222.759 59.69 120.681 -103.023 120.682 -93.5436 GPRESSURE: 7716000 -73.5062 163.304 -130.505 233.571 117.336 185.646 -101.53 147.564 -97.5498 PRESSAVG: 7716000 -5.38937 31.0804 0.415328 31.0804 -12.2714 -0.0174556 0.415342 -0.0174402 14.5127 GPRESSAVG: 7716000 -5.43494 31.3742 0.549892 31.401 -12.174 0.475912 0.0877212 -0.267613 14.5068 TIMING: 7716000 CPU: 20063.3, 0.00277863/step Wall: 20063.3, 0.00277863/step, 1.76288 hours remaining, 209.761719 MB of memory in use. ENERGY: 7716000 555.1651 1775.7523 1760.3466 97.5778 -211982.8821 18018.2349 0.0000 0.0000 34409.5925 -155366.2130 298.4178 -189775.8055 -155270.9183 298.7767 -52.6502 -17.9066 560024.8384 -1.0494 -1.0340 LDB: ============= START OF LOAD BALANCING ============== 20067.3 LDB: ============== END OF LOAD BALANCING =============== 20067.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20067.3 LDB: ============= START OF LOAD BALANCING ============== 20067.6 LDB: Largest compute 5841 load 0.024270 is 20.4% of average load 0.119199 LDB: Average compute 0.001336 is 1.1% of average load 0.119199 LDB: TIME 20067.6 LOAD: AVG 0.119199 MAX 0.166027 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 20067.6 LOAD: AVG 0.119199 MAX 0.166027 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.883 MB LDB: TIME 20067.6 LOAD: AVG 0.119199 MAX 0.166027 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.883 MB LDB: ============== END OF LOAD BALANCING =============== 20067.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20067.6 PRESSURE: 7717000 -149.887 -58.982 -95.678 -58.9818 -97.4073 58.5123 -95.6786 58.5125 269.38 GPRESSURE: 7717000 -84.9231 -87.9769 5.69004 -66.0823 -25.5751 67.6334 -162.522 -57.9458 231.59 PRESSAVG: 7717000 -8.04973 6.25044 8.29207 6.25041 31.4465 -13.1767 8.29207 -13.1767 -9.85986 GPRESSAVG: 7717000 -7.85504 6.34626 8.22321 6.30689 31.3932 -13.5266 8.56022 -13.1655 -10.0924 TIMING: 7717000 CPU: 20065.9, 0.00259021/step Wall: 20065.9, 0.00259021/step, 1.64262 hours remaining, 213.347656 MB of memory in use. ENERGY: 7717000 582.2195 1840.5559 1761.9418 108.9563 -212524.4128 18343.8949 0.0000 0.0000 34729.5231 -155157.3214 301.1924 -189886.8445 -155064.6594 300.1390 7.3620 40.3639 561578.9157 4.5123 4.4819 PRESSURE: 7718000 160.861 -28.2824 -34.9703 -28.2822 -123.771 -7.7413 -34.9699 -7.74235 98.4033 GPRESSURE: 7718000 149.856 -44.6537 -36.5627 -10.6675 -34.6304 0.835532 17.1171 -10.7898 127.812 PRESSAVG: 7718000 -21.893 -9.64496 19.4207 -9.64496 6.63671 -8.26253 19.4208 -8.26254 22.9314 GPRESSAVG: 7718000 -22.0115 -9.59987 19.5402 -9.83651 6.57213 -8.29957 19.7329 -7.63123 23.2103 TIMING: 7718000 CPU: 20068.4, 0.00257344/step Wall: 20068.4, 0.00257344/step, 1.63128 hours remaining, 213.550781 MB of memory in use. ENERGY: 7718000 562.3627 1745.7920 1736.4198 101.2076 -212037.6487 18290.5819 0.0000 0.0000 34565.8152 -155035.4694 299.7727 -189601.2847 -154945.7846 300.4301 45.1642 81.0124 561324.0873 2.5584 2.5903 PRESSURE: 7719000 -136.734 -66.9895 146.842 -66.9891 -105.9 -170.233 146.843 -170.232 -284.412 GPRESSURE: 7719000 -97.1332 -158.57 127.532 145.204 -97.5643 -133.098 154.067 -177.85 -236.279 PRESSAVG: 7719000 11.0624 -31.4004 -12.8219 -31.4004 -18.6534 10.1656 -12.8218 10.1656 13.5096 GPRESSAVG: 7719000 11.0959 -31.212 -12.7528 -31.7838 -18.6859 10.3837 -13.0385 9.48563 13.2761 TIMING: 7719000 CPU: 20071, 0.0025697/step Wall: 20071, 0.0025697/step, 1.62819 hours remaining, 213.550781 MB of memory in use. ENERGY: 7719000 599.9144 1761.4396 1734.9291 91.2838 -211902.2347 18078.3808 0.0000 0.0000 34694.6055 -154941.6816 300.8896 -189636.2870 -154851.0941 300.2479 -175.6822 -143.6589 563733.3296 1.9729 1.8953 PRESSURE: 7720000 -182.752 -190.353 -19.7356 -190.353 -62.2991 -139.948 -19.7354 -139.947 -37.4622 GPRESSURE: 7720000 -194.401 -248.546 72.1249 -151.803 -18.1667 -122.677 -3.50172 -108.731 35.1019 PRESSAVG: 7720000 -26.0872 25.7014 43.0721 25.7014 -7.62413 -4.6469 43.0721 -4.64691 21.7138 GPRESSAVG: 7720000 -26.3167 25.5578 43.1406 26.1281 -7.54241 -4.47802 43.011 -4.70502 21.9995 TIMING: 7720000 CPU: 20073.6, 0.00256609/step Wall: 20073.6, 0.00256609/step, 1.62519 hours remaining, 213.550781 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: 7720000 606.7866 1754.0458 1743.0665 98.5571 -212070.3458 17969.8700 0.0000 0.0000 34700.9980 -155197.0218 300.9450 -189898.0198 -155109.4345 299.8710 -94.1710 -59.1554 562665.9356 -3.9992 -3.9532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7720000 WRITING COORDINATES TO DCD FILE MD.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 ============== 20077.7 LDB: ============== END OF LOAD BALANCING =============== 20077.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20077.7 LDB: ============= START OF LOAD BALANCING ============== 20078 LDB: Largest compute 5841 load 0.023697 is 19.9% of average load 0.119174 LDB: Average compute 0.001336 is 1.1% of average load 0.119174 LDB: TIME 20078 LOAD: AVG 0.119174 MAX 0.163926 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.926 MB LDB: TIME 20078 LOAD: AVG 0.119174 MAX 0.163926 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: TIME 20078 LOAD: AVG 0.119174 MAX 0.163926 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20078 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20078 PRESSURE: 7721000 -48.975 38.9371 -47.3216 38.9344 -225.683 69.4098 -47.3225 69.41 -225.613 GPRESSURE: 7721000 23.8995 49.5664 -27.728 33.1756 -225.209 24.1068 -123.18 31.276 -191.962 PRESSAVG: 7721000 21.8484 15.6171 -3.02666 15.6171 19.9441 1.47966 -3.02668 1.47967 -27.6713 GPRESSAVG: 7721000 21.8497 15.3741 -2.79657 15.2707 20.1167 1.19272 -3.43689 2.0887 -27.7158 TIMING: 7721000 CPU: 20076.3, 0.00267287/step Wall: 20076.3, 0.00267287/step, 1.69208 hours remaining, 210.839844 MB of memory in use. ENERGY: 7721000 576.1828 1699.9897 1751.9972 91.1572 -211712.5218 17864.9828 0.0000 0.0000 34663.2116 -155065.0006 300.6173 -189728.2122 -154978.4818 299.5996 -166.7571 -131.0905 561983.6895 4.7070 4.7502 PRESSURE: 7722000 -167.197 -3.63902 -58.8631 -3.63841 66.4903 -97.0834 -58.8634 -97.0838 -148.108 GPRESSURE: 7722000 -109.235 1.57562 -128.858 75.5584 81.8722 -170.19 -61.8003 -136.415 -108.717 PRESSAVG: 7722000 38.8284 10.7186 12.642 10.7186 -8.85153 23.312 12.642 23.3119 -27.4932 GPRESSAVG: 7722000 38.886 11.2528 12.2714 10.898 -9.00968 23.6374 12.7336 22.8437 -27.6096 TIMING: 7722000 CPU: 20078.8, 0.00257164/step Wall: 20078.8, 0.00257164/step, 1.62728 hours remaining, 211.042969 MB of memory in use. ENERGY: 7722000 585.5548 1724.7354 1772.1264 93.6421 -212138.5257 18288.9171 0.0000 0.0000 34563.4649 -155110.0851 299.7523 -189673.5500 -155025.0950 299.1698 -82.9383 -45.3598 563400.0755 0.8279 0.7556 PRESSURE: 7723000 -42.5782 166.288 47.7982 166.288 -392.451 141.565 47.7979 141.566 -25.5074 GPRESSURE: 7723000 23.1335 186.336 6.10532 163.593 -300.752 158.083 125.604 91.2102 -89.9144 PRESSAVG: 7723000 12.0727 25.4439 -25.5345 25.4438 23.9389 22.0643 -25.5346 22.0643 -27.3925 GPRESSAVG: 7723000 12.2812 25.5202 -25.4386 25.3509 24.0564 22.2319 -24.9566 22.0858 -27.3511 TIMING: 7723000 CPU: 20081.4, 0.0025676/step Wall: 20081.4, 0.0025676/step, 1.624 hours remaining, 211.042969 MB of memory in use. ENERGY: 7723000 604.8940 1760.0256 1737.3292 106.0100 -211785.5278 17994.2119 0.0000 0.0000 34449.9369 -155133.1201 298.7677 -189583.0570 -155040.2323 299.8825 -153.5121 -122.5110 561772.0161 2.8730 2.9955 PRESSURE: 7724000 75.5088 50.4385 183.613 50.4375 -160.908 -4.24715 183.613 -4.24935 134.389 GPRESSURE: 7724000 105.76 -41.6236 254.435 91.9359 -116.405 -41.413 213.427 11.1661 155.332 PRESSAVG: 7724000 -6.15169 10.8062 -14.0997 10.8062 7.24137 38.9926 -14.0997 38.9926 7.46957 GPRESSAVG: 7724000 -6.09048 10.6232 -14.4801 11.2004 7.10657 38.797 -14.1121 38.7078 7.68402 TIMING: 7724000 CPU: 20084, 0.00256869/step Wall: 20084, 0.00256869/step, 1.62398 hours remaining, 211.042969 MB of memory in use. ENERGY: 7724000 644.4536 1795.1583 1753.2790 106.1120 -212697.6971 18483.2068 0.0000 0.0000 34654.5794 -155260.9080 300.5425 -189915.4874 -155161.2374 299.6810 16.3297 48.2293 562880.9342 2.8531 2.9000 LDB: ============= START OF LOAD BALANCING ============== 20088 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20088 LDB: =============== DONE WITH MIGRATION ================ 20088 LDB: ============= START OF LOAD BALANCING ============== 20088.3 LDB: Largest compute 5841 load 0.025276 is 21.2% of average load 0.119150 LDB: Average compute 0.001343 is 1.1% of average load 0.119150 LDB: TIME 20088.3 LOAD: AVG 0.11915 MAX 0.166744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.863 MB LDB: TIME 20088.3 LOAD: AVG 0.11915 MAX 0.166744 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: TIME 20088.3 LOAD: AVG 0.11915 MAX 0.166744 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: ============== END OF LOAD BALANCING =============== 20088.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20088.3 WRITING COORDINATES TO DCD FILE MD.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: 7725000 107.503 -124.56 178.852 -124.561 179.194 86.2806 178.851 86.2809 19.8795 GPRESSURE: 7725000 153.628 -101.125 119.353 -243.05 206.328 67.1949 166.2 61.2389 41.0414 PRESSAVG: 7725000 12.5365 -4.92749 21.8523 -4.9275 -37.2175 12.6148 21.8523 12.6148 31.9974 GPRESSAVG: 7725000 12.3343 -5.02052 22.227 -5.15514 -37.2231 12.5846 21.719 12.8786 32.034 TIMING: 7725000 CPU: 20086.6, 0.0026674/step Wall: 20086.6, 0.0026674/step, 1.68565 hours remaining, 212.894531 MB of memory in use. ENERGY: 7725000 590.2953 1738.2180 1747.3379 91.4368 -212524.3308 18421.6508 0.0000 0.0000 34396.0899 -155539.3021 298.3007 -189935.3920 -155439.7664 298.8580 102.1922 133.6659 561996.6460 2.4388 2.3818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7725000 PRESSURE: 7726000 -117.544 24.4628 66.4226 24.4636 -262.26 40.104 66.4228 40.1039 -31.7838 GPRESSURE: 7726000 -69.7991 42.9847 24.5984 -10.6312 -257.731 3.21348 103.73 57.617 12.6487 PRESSAVG: 7726000 22.2468 4.88438 10.8805 4.88435 16.6714 6.70214 10.8805 6.70212 -23.9379 GPRESSAVG: 7726000 22.435 5.14151 10.7601 4.79784 16.6527 6.56703 10.1705 6.81001 -24.2638 TIMING: 7726000 CPU: 20089.4, 0.00277006/step Wall: 20089.4, 0.00277006/step, 1.74976 hours remaining, 212.894531 MB of memory in use. ENERGY: 7726000 617.8266 1725.0910 1764.3478 103.3578 -212552.6915 18207.8422 0.0000 0.0000 34422.5727 -155711.6534 298.5304 -190134.2262 -155615.1158 298.1130 -137.1960 -104.9604 562065.3337 4.9934 4.9413 PRESSURE: 7727000 -79.7884 119.785 -55.3806 119.785 -74.9218 -58.6952 -55.381 -58.6949 111.32 GPRESSURE: 7727000 -37.506 -4.43372 -28.1945 142.239 7.75786 14.1497 -27.7713 -56.3364 81.0689 PRESSAVG: 7727000 17.465 -27.5572 0.658582 -27.5572 11.3299 -8.09586 0.658572 -8.09587 -19.3993 GPRESSAVG: 7727000 17.4222 -27.5798 0.865378 -27.8578 11.7495 -8.25414 0.883573 -8.30461 -19.6742 TIMING: 7727000 CPU: 20092, 0.00257124/step Wall: 20092, 0.00257124/step, 1.62345 hours remaining, 212.894531 MB of memory in use. ENERGY: 7727000 623.3317 1737.5983 1745.6601 87.6283 -212617.5915 18524.8047 0.0000 0.0000 34348.6082 -155549.9603 297.8889 -189898.5685 -155452.1940 298.2630 -14.4633 17.1069 563383.3619 3.1319 3.1658 PRESSURE: 7728000 -52.777 24.7623 6.40517 24.7611 -65.3707 191.587 6.40435 191.587 221.627 GPRESSURE: 7728000 -47.5368 -15.0711 -65.2465 -5.26952 -5.41071 128.333 -10.1691 223.937 274.078 PRESSAVG: 7728000 7.6634 -16.5982 14.0647 -16.5982 11.3184 5.77788 14.0647 5.77786 -27.8601 GPRESSAVG: 7728000 7.35544 -16.5071 14.3534 -17.0003 11.2314 6.14304 13.8106 6.06804 -27.6817 TIMING: 7728000 CPU: 20094.5, 0.00256528/step Wall: 20094.5, 0.00256528/step, 1.61898 hours remaining, 212.894531 MB of memory in use. ENERGY: 7728000 630.5574 1789.1703 1732.8646 107.3476 -212832.4947 18533.3949 0.0000 0.0000 34440.5150 -155598.6449 298.6860 -190039.1599 -155503.0942 298.5497 34.4932 73.7102 562423.9149 -2.9594 -3.0316 LDB: ============= START OF LOAD BALANCING ============== 20098.6 LDB: ============== END OF LOAD BALANCING =============== 20098.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20098.6 LDB: ============= START OF LOAD BALANCING ============== 20098.8 LDB: Largest compute 5841 load 0.024735 is 20.8% of average load 0.119140 LDB: Average compute 0.001344 is 1.1% of average load 0.119140 LDB: TIME 20098.8 LOAD: AVG 0.11914 MAX 0.167688 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.77 MB LDB: TIME 20098.8 LOAD: AVG 0.11914 MAX 0.167688 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: TIME 20098.8 LOAD: AVG 0.11914 MAX 0.167688 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.77 MB LDB: ============== END OF LOAD BALANCING =============== 20098.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20098.8 PRESSURE: 7729000 7.63246 -91.8873 105.554 -91.8894 -46.8602 -44.1194 105.554 -44.12 72.0025 GPRESSURE: 7729000 54.0784 -124.636 113.214 -37.3347 4.8487 -95.4069 71.7673 12.8403 64.6593 PRESSAVG: 7729000 -13.2793 32.7839 10.692 32.784 35.5737 12.0507 10.692 12.0507 -30.6303 GPRESSAVG: 7729000 -13.1136 32.3824 10.4151 33.1592 35.4847 12.1952 11.2877 11.4848 -30.7212 TIMING: 7729000 CPU: 20097.1, 0.00258578/step Wall: 20097.1, 0.00258578/step, 1.6312 hours remaining, 210.953125 MB of memory in use. ENERGY: 7729000 613.0819 1780.5505 1755.9077 111.7083 -212499.6619 18440.0007 0.0000 0.0000 34560.4646 -155237.9484 299.7263 -189798.4130 -155151.2781 298.9212 10.9249 41.1955 560907.3386 -2.7786 -2.7834 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7730000 WRITING COORDINATES TO RESTART FILE AT STEP 7730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7730000 16.3212 -41.7313 -125.009 -41.7314 -207.093 64.9697 -125.009 64.9703 -155.891 GPRESSURE: 7730000 36.9563 74.0883 -71.3285 -1.04053 -135.156 113.02 -149.423 169.021 -137.457 PRESSAVG: 7730000 30.5712 19.0706 0.5245 19.0706 -30.2013 19.0653 0.524495 19.0653 2.81468 GPRESSAVG: 7730000 30.3704 18.7459 0.630348 19.3119 -30.229 18.5848 0.0446643 19.6867 2.99832 TIMING: 7730000 CPU: 20099.7, 0.00258681/step Wall: 20099.7, 0.00258681/step, 1.63112 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: 7730000 635.5458 1774.7502 1765.1563 105.9192 -212025.9495 18111.0254 0.0000 0.0000 34791.7760 -154841.7765 301.7323 -189633.5525 -154746.4986 300.0968 -115.5540 -78.5522 564056.7148 1.0615 1.0465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7730000 PRESSURE: 7731000 83.9463 -97.5933 73.1565 -97.5933 -5.23435 -41.2126 73.1567 -41.2134 160.553 GPRESSURE: 7731000 114.168 -148.73 138.276 -20.9555 42.1809 -86.6612 19.0331 104.074 185.282 PRESSAVG: 7731000 18.3139 -8.10734 -15.2047 -8.10733 -0.759051 -2.54357 -15.2047 -2.54357 -22.9396 GPRESSAVG: 7731000 18.3569 -7.23059 -15.0657 -8.31618 -0.727916 -2.31019 -15.3905 -2.85737 -22.9673 TIMING: 7731000 CPU: 20102.3, 0.00256946/step Wall: 20102.3, 0.00256946/step, 1.61948 hours remaining, 211.152344 MB of memory in use. ENERGY: 7731000 603.0097 1780.3275 1754.5346 107.8677 -212384.0637 18381.4458 0.0000 0.0000 34723.3160 -155033.5624 301.1386 -189756.8784 -154939.7005 300.3841 79.7550 113.8768 561687.8974 -1.7949 -1.7794 PRESSURE: 7732000 -108.714 26.6595 108.778 26.6594 97.1749 -62.2257 108.778 -62.2259 -239.314 GPRESSURE: 7732000 -13.4724 -37.1903 120.865 -0.273434 76.7407 -153.351 48.8688 60.069 -221.877 PRESSAVG: 7732000 28.5524 -6.45194 24.7547 -6.45193 -1.34118 -2.33524 24.7547 -2.33521 -18.8653 GPRESSAVG: 7732000 28.2644 -6.61631 24.721 -6.60559 -1.13374 -2.50395 24.9268 -1.81746 -18.9408 TIMING: 7732000 CPU: 20104.8, 0.00256769/step Wall: 20104.8, 0.00256769/step, 1.61764 hours remaining, 211.152344 MB of memory in use. ENERGY: 7732000 609.0688 1770.2361 1762.4731 110.3003 -211975.2554 18182.3601 0.0000 0.0000 34410.4903 -155130.3266 298.4256 -189540.8169 -155040.2189 300.3690 -83.6176 -52.8695 561994.6456 2.7820 2.7300 LDB: ============= START OF LOAD BALANCING ============== 20108.9 LDB: ============== END OF LOAD BALANCING =============== 20108.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20108.9 LDB: ============= START OF LOAD BALANCING ============== 20109.1 LDB: Largest compute 5841 load 0.023621 is 19.8% of average load 0.119195 LDB: Average compute 0.001339 is 1.1% of average load 0.119195 LDB: TIME 20109.1 LOAD: AVG 0.119195 MAX 0.164736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.215 MB LDB: TIME 20109.1 LOAD: AVG 0.119195 MAX 0.164736 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: TIME 20109.1 LOAD: AVG 0.119195 MAX 0.164736 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20109.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20109.1 PRESSURE: 7733000 -122.939 -162.386 -34.1928 -162.385 -41.9323 -104.834 -34.1932 -104.835 158.221 GPRESSURE: 7733000 -105.565 -25.9932 -42.7494 -248.57 3.30326 -60.8026 -17.2014 -56.318 181.633 PRESSAVG: 7733000 35.3852 -21.5124 -5.96428 -21.5123 -31.3734 -33.7904 -5.9643 -33.7904 5.79397 GPRESSAVG: 7733000 35.4519 -21.6236 -5.66724 -21.3095 -31.4125 -33.6888 -5.95507 -34.1246 5.71765 TIMING: 7733000 CPU: 20107.4, 0.00257844/step Wall: 20107.4, 0.00257844/step, 1.6237 hours remaining, 210.382812 MB of memory in use. ENERGY: 7733000 642.0830 1813.9509 1769.5844 108.1779 -212210.1176 18374.9458 0.0000 0.0000 34386.3800 -155114.9956 298.2165 -189501.3756 -155026.7490 299.7955 -2.2170 26.4571 562265.9012 3.2686 3.2523 PRESSURE: 7734000 115.318 106.656 -46.6159 106.656 61.5921 -58.6943 -46.6155 -58.693 -122.511 GPRESSURE: 7734000 189.908 120.34 -107.053 41.1392 115.546 -34.055 -9.49357 -72.8771 -157.486 PRESSAVG: 7734000 -3.28245 9.71243 -16.6144 9.71241 15.5663 17.771 -16.6144 17.7711 5.99046 GPRESSAVG: 7734000 -3.19264 9.56093 -17.2107 9.96383 15.393 17.7442 -16.4569 18.2909 6.22082 TIMING: 7734000 CPU: 20110, 0.00256842/step Wall: 20110, 0.00256842/step, 1.61668 hours remaining, 210.582031 MB of memory in use. ENERGY: 7734000 613.4873 1806.5486 1761.2208 110.3799 -212636.4504 18320.0333 0.0000 0.0000 34576.3669 -155448.4137 299.8642 -190024.7806 -155352.7332 299.8185 18.1332 49.3228 561393.7421 6.0914 6.1404 PRESSURE: 7735000 125.683 93.8358 49.548 93.8352 81.1936 -40.0627 49.5478 -40.0629 -41.7083 GPRESSURE: 7735000 190.428 72.6201 20.8609 204.192 140.314 -62.8086 -3.36314 -63.7845 -61.5686 PRESSAVG: 7735000 -43.7332 15.1084 -4.27485 15.1084 27.8541 7.05251 -4.27487 7.0525 25.1404 GPRESSAVG: 7735000 -43.3509 15.3506 -4.15229 14.9685 27.8086 7.40523 -4.39671 6.24122 25.2313 TIMING: 7735000 CPU: 20112.6, 0.00257213/step Wall: 20112.6, 0.00257213/step, 1.6183 hours remaining, 210.582031 MB of memory in use. ENERGY: 7735000 598.8290 1827.8789 1727.8202 102.1282 -212788.0538 18409.0122 0.0000 0.0000 34648.7503 -155473.6349 300.4919 -190122.3852 -155382.0242 299.0236 55.0560 89.7247 561086.8185 3.0871 3.2297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7735000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7735000 WRITING COORDINATES TO RESTART FILE AT STEP 7735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7736000 -114.105 -83.006 -1.17869 -83.0051 -143.386 246.516 -1.17816 246.516 -375.311 GPRESSURE: 7736000 -60.7219 -57.789 16.5689 -43.2266 -136.701 194.299 32.2032 219.829 -342.948 PRESSAVG: 7736000 -3.39813 3.4551 8.1547 3.45515 11.2956 26.2483 8.1547 26.2483 -6.06269 GPRESSAVG: 7736000 -3.42064 3.45145 7.7964 2.97954 11.4657 25.92 8.22997 26.6367 -6.04672 TIMING: 7736000 CPU: 20115.2, 0.00266224/step Wall: 20115.2, 0.00266224/step, 1.67426 hours remaining, 210.582031 MB of memory in use. ENERGY: 7736000 592.5576 1802.4490 1744.6286 104.2319 -212394.4282 18077.8776 0.0000 0.0000 34525.4840 -155547.1996 299.4229 -190072.6836 -155454.2516 298.4759 -210.9342 -180.1234 561209.3954 0.6116 0.6661 LDB: ============= START OF LOAD BALANCING ============== 20119.3 LDB: ============== END OF LOAD BALANCING =============== 20119.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20119.3 LDB: ============= START OF LOAD BALANCING ============== 20119.5 LDB: Largest compute 5841 load 0.024435 is 20.5% of average load 0.119222 LDB: Average compute 0.001339 is 1.1% of average load 0.119222 LDB: TIME 20119.5 LOAD: AVG 0.119222 MAX 0.164398 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 20119.5 LOAD: AVG 0.119222 MAX 0.164398 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: TIME 20119.5 LOAD: AVG 0.119222 MAX 0.164398 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.809 MB LDB: ============== END OF LOAD BALANCING =============== 20119.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20119.5 PRESSURE: 7737000 -284.017 35.763 -102.384 35.761 -109.483 188.662 -102.383 188.664 -36.7829 GPRESSURE: 7737000 -301.324 21.186 -92.6696 2.58222 -96.9909 148.025 -87.1748 194.22 60.6731 PRESSAVG: 7737000 -16.7725 8.17768 6.25588 8.17769 14.1412 23.3379 6.25588 23.3378 29.9607 GPRESSAVG: 7737000 -16.8116 7.75978 6.37638 8.34997 14.5036 23.2306 6.36418 23.2868 29.9884 TIMING: 7737000 CPU: 20117.8, 0.00258908/step Wall: 20117.8, 0.00258908/step, 1.62753 hours remaining, 211.101562 MB of memory in use. ENERGY: 7737000 580.5009 1790.7156 1769.8031 99.8597 -212564.2704 18275.0968 0.0000 0.0000 34452.3863 -155595.9079 298.7890 -190048.2942 -155509.8760 299.0564 -143.4276 -112.5474 563494.4494 9.1098 9.2268 PRESSURE: 7738000 -96.3224 -63.7389 7.8011 -63.7382 -82.3676 50.9638 7.80012 50.9646 -157.705 GPRESSURE: 7738000 -11.5116 -54.7919 37.1731 -113.286 -88.7398 16.7293 73.7988 67.9517 -126.496 PRESSAVG: 7738000 -4.76076 -43.0222 10.2435 -43.0222 40.8442 -7.0837 10.2435 -7.08368 -25.7834 GPRESSAVG: 7738000 -4.63841 -42.8487 10.1489 -43.0262 40.5338 -6.63718 9.85707 -7.5002 -25.7571 TIMING: 7738000 CPU: 20120.4, 0.00257852/step Wall: 20120.4, 0.00257852/step, 1.62017 hours remaining, 211.101562 MB of memory in use. ENERGY: 7738000 577.4176 1777.9650 1760.5391 90.9634 -212650.4705 18221.1023 0.0000 0.0000 34332.8327 -155889.6505 297.7521 -190222.4832 -155797.3963 297.8429 -112.1316 -75.5825 560861.6207 3.4334 3.3794 PRESSURE: 7739000 -77.4939 -58.7811 84.9002 -58.7802 48.8691 -14.9127 84.8996 -14.9133 96.7468 GPRESSURE: 7739000 -36.6301 -86.1503 59.7042 40.5392 76.2839 23.7262 35.3954 8.08919 142.449 PRESSAVG: 7739000 -26.9244 4.6145 30.6401 4.61456 5.24308 16.6037 30.6401 16.6037 16.1564 GPRESSAVG: 7739000 -27.1351 4.63171 29.9408 4.86823 5.51572 15.9761 30.8484 17.2855 16.1318 TIMING: 7739000 CPU: 20123, 0.0025683/step Wall: 20123, 0.0025683/step, 1.61303 hours remaining, 211.101562 MB of memory in use. ENERGY: 7739000 582.8504 1801.3685 1728.4775 97.0899 -212375.1502 18147.2843 0.0000 0.0000 34517.1362 -155500.9434 299.3505 -190018.0797 -155412.5422 297.9868 22.7073 60.7009 561397.9000 -1.8416 -1.8292 PRESSURE: 7740000 28.9736 -29.8679 -42.7634 -29.868 110.879 84.0462 -42.7623 84.047 94.1696 GPRESSURE: 7740000 100.555 -72.9312 -8.81242 -11.3969 123.236 108.981 -43.6826 -3.73773 119.23 PRESSAVG: 7740000 -24.8341 2.65863 -9.87333 2.65866 35.0264 24.9632 -9.87332 24.9632 14.1393 GPRESSAVG: 7740000 -25.2229 2.92159 -9.60814 2.83522 35.0919 25.5574 -9.75037 23.7504 14.5635 TIMING: 7740000 CPU: 20125.5, 0.00257546/step Wall: 20125.5, 0.00257546/step, 1.61682 hours remaining, 211.101562 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: 7740000 591.2923 1797.9910 1754.2835 102.4675 -212234.1112 18320.6567 0.0000 0.0000 34454.4805 -155212.9397 298.8071 -189667.4202 -155126.8540 299.0306 78.0075 114.3401 561306.1615 8.1105 8.1442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7740000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 20131 LDB: ============== END OF LOAD BALANCING =============== 20131 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20131 LDB: ============= START OF LOAD BALANCING ============== 20131.3 LDB: Largest compute 5842 load 0.024537 is 20.6% of average load 0.119214 LDB: Average compute 0.001341 is 1.1% of average load 0.119214 LDB: TIME 20131.3 LOAD: AVG 0.119214 MAX 0.167214 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.156 MB LDB: TIME 20131.3 LOAD: AVG 0.119214 MAX 0.167214 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.156 MB LDB: TIME 20131.3 LOAD: AVG 0.119214 MAX 0.167214 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20131.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20131.3 PRESSURE: 7741000 -114.026 34.027 34.9044 34.0275 -76.8069 94.7882 34.9036 94.7872 -34.1681 GPRESSURE: 7741000 -97.9552 68.9219 -82.0307 49.0888 -1.2287 123.826 18.2358 2.57374 -39.556 PRESSAVG: 7741000 54.9284 13.1945 17.0522 13.1945 -32.5946 -9.87191 17.0523 -9.8719 -13.049 GPRESSAVG: 7741000 55.3024 13.307 16.8489 12.6605 -32.9883 -10.1309 16.7719 -9.26716 -13.3006 TIMING: 7741000 CPU: 20129.5, 0.00401447/step Wall: 20129.5, 0.00401447/step, 2.51908 hours remaining, 212.066406 MB of memory in use. ENERGY: 7741000 570.6018 1834.5980 1727.2088 98.3091 -212268.4793 18126.2818 0.0000 0.0000 34625.4787 -155286.0012 300.2901 -189911.4799 -155191.2735 299.2765 -75.0002 -46.2466 562470.6581 3.0949 3.0045 PRESSURE: 7742000 -150.397 178.708 -43.6807 178.709 101.564 -232.886 -43.6816 -232.885 87.4594 GPRESSURE: 7742000 -43.907 111.394 -74.9004 167.878 93.9772 -143.48 -42.7127 -212.362 82.4225 PRESSAVG: 7742000 -36.5262 4.4221 9.38347 4.4221 36.6621 -20.0912 9.38349 -20.0912 13.2043 GPRESSAVG: 7742000 -36.5889 4.22593 9.11886 4.41954 37.0195 -19.824 10.0475 -20.5949 12.8801 TIMING: 7742000 CPU: 20132.1, 0.00257182/step Wall: 20132.1, 0.00257182/step, 1.6131 hours remaining, 212.136719 MB of memory in use. ENERGY: 7742000 581.0129 1724.0611 1737.1163 93.3843 -212152.2352 18082.8906 0.0000 0.0000 34440.2429 -155493.5270 298.6836 -189933.7699 -155402.3186 299.0869 12.8757 44.1642 560279.9721 4.4467 4.4369 PRESSURE: 7743000 -145.22 -116.5 45.4424 -116.5 -161.315 -125.056 45.4425 -125.055 -155.859 GPRESSURE: 7743000 -147.894 -185.129 13.9432 -107.319 -41.2937 -152.012 77.9094 -203.488 -160.427 PRESSAVG: 7743000 -33.0572 -8.73496 15.6441 -8.73495 8.95959 7.19951 15.6441 7.19951 21.1837 GPRESSAVG: 7743000 -33.2164 -8.79151 15.8503 -8.92317 8.99229 7.17325 15.3352 7.63564 21.3188 TIMING: 7743000 CPU: 20134.7, 0.00256745/step Wall: 20134.7, 0.00256745/step, 1.60965 hours remaining, 212.136719 MB of memory in use. ENERGY: 7743000 589.7501 1768.1733 1736.3829 102.9068 -211983.7855 17850.6961 0.0000 0.0000 34578.6140 -155357.2624 299.8837 -189935.8763 -155261.5203 299.2719 -154.1314 -116.5381 561977.7961 -0.9713 -0.9684 PRESSURE: 7744000 -204.963 -181.918 7.52667 -181.917 165.493 42.3133 7.52602 42.3133 -172.25 GPRESSURE: 7744000 -161.944 -156.673 35.1204 -203.37 153.008 28.8234 26.0824 45.1247 -94.1648 PRESSAVG: 7744000 -4.96358 -2.82637 8.80334 -2.82637 8.64826 6.86137 8.80337 6.86136 5.429 GPRESSAVG: 7744000 -4.8371 -2.86134 9.37262 -2.68564 8.5344 6.82828 8.28522 6.70365 5.50929 TIMING: 7744000 CPU: 20137.3, 0.00257474/step Wall: 20137.3, 0.00257474/step, 1.6135 hours remaining, 212.136719 MB of memory in use. ENERGY: 7744000 581.6240 1756.7604 1716.1410 90.7972 -212102.9367 18170.1223 0.0000 0.0000 34529.2680 -155258.2238 299.4557 -189787.4918 -155155.6328 299.9945 -70.5730 -34.3667 561965.9686 3.0379 3.0689 LDB: ============= START OF LOAD BALANCING ============== 20141.3 LDB: ============== END OF LOAD BALANCING =============== 20141.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20141.3 LDB: ============= START OF LOAD BALANCING ============== 20141.6 LDB: Largest compute 5842 load 0.023900 is 20.1% of average load 0.119163 LDB: Average compute 0.001335 is 1.1% of average load 0.119163 LDB: TIME 20141.6 LOAD: AVG 0.119163 MAX 0.166951 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 20141.6 LOAD: AVG 0.119163 MAX 0.166951 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: TIME 20141.6 LOAD: AVG 0.119163 MAX 0.166951 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: ============== END OF LOAD BALANCING =============== 20141.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20141.6 PRESSURE: 7745000 20.0466 143.942 -108.807 143.94 -149.673 28.9981 -108.808 28.9972 -58.5955 GPRESSURE: 7745000 45.2263 122.864 -52.3999 139.74 -103.133 -83.9964 -42.6058 78.7076 -25.6766 PRESSAVG: 7745000 21.0014 -10.8203 -8.3279 -10.8203 32.8248 2.29563 -8.32795 2.29564 -36.8921 GPRESSAVG: 7745000 20.8383 -10.7516 -8.27693 -10.8869 32.7345 2.14849 -8.03561 2.79337 -36.7064 TIMING: 7745000 CPU: 20139.8, 0.00258399/step Wall: 20139.8, 0.00258399/step, 1.61858 hours remaining, 210.898438 MB of memory in use. ENERGY: 7745000 603.9136 1798.3095 1765.8699 98.2397 -212503.1378 18379.3197 0.0000 0.0000 34664.1085 -155193.3767 300.6251 -189857.4853 -155096.7071 299.9503 -62.7405 -27.8610 562904.2349 5.6447 5.6222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7745000 WRITING COORDINATES TO DCD FILE MD.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 97.3894 -16.0772 -184.081 -16.0776 -38.5451 8.74898 -184.081 8.74858 -35.669 GPRESSURE: 7746000 120.694 57.8261 -165.376 -60.1288 -12.226 -60.7532 -158.147 39.5907 7.12958 PRESSAVG: 7746000 8.08151 -22.2854 12.2029 -22.2854 -14.8453 28.4665 12.2029 28.4665 5.98231 GPRESSAVG: 7746000 8.45586 -22.2574 11.9957 -22.5514 -14.9803 28.1984 12.3353 28.4227 5.49663 TIMING: 7746000 CPU: 20142.4, 0.00259544/step Wall: 20142.4, 0.00259544/step, 1.62503 hours remaining, 211.226562 MB of memory in use. ENERGY: 7746000 566.3060 1820.4628 1758.8634 99.4167 -212262.3028 18233.3658 0.0000 0.0000 34377.5633 -155406.3249 298.1401 -189783.8882 -155312.5404 299.2657 7.7251 38.5326 562326.3367 -0.2605 -0.3426 PRESSURE: 7747000 189.562 -79.2765 -23.879 -79.2756 -11.4637 72.8937 -23.8786 72.8939 -149.475 GPRESSURE: 7747000 237.366 -8.87485 25.9885 -84.1321 8.84545 131.882 23.9425 138.8 -120.479 PRESSAVG: 7747000 12.2432 -5.48014 8.34213 -5.48012 -8.16379 -8.42437 8.34212 -8.4243 6.65915 GPRESSAVG: 7747000 12.2127 -5.07578 8.59273 -5.08818 -8.46684 -7.98493 7.88061 -8.923 6.92749 TIMING: 7747000 CPU: 20145, 0.00257843/step Wall: 20145, 0.00257843/step, 1.61367 hours remaining, 211.226562 MB of memory in use. ENERGY: 7747000 595.9149 1739.1500 1742.6085 104.3835 -212369.6665 18330.8751 0.0000 0.0000 34606.5904 -155250.1442 300.1263 -189856.7346 -155160.9044 299.1541 9.5411 41.9106 562081.2015 3.5795 3.5578 PRESSURE: 7748000 -24.2925 92.6925 -84.388 92.6922 42.7713 -135.585 -84.388 -135.586 -125.348 GPRESSURE: 7748000 -41.3688 42.0581 -49.4759 59.0544 145.871 -184.761 -99.1999 -66.9441 -120.297 PRESSAVG: 7748000 -19.0283 2.94445 -16.3176 2.94443 23.9808 -5.9415 -16.3175 -5.94149 15.7197 GPRESSAVG: 7748000 -19.3208 2.71307 -16.2683 2.73214 24.1786 -6.76175 -16.6248 -5.5279 15.6309 TIMING: 7748000 CPU: 20147.6, 0.00258394/step Wall: 20147.6, 0.00258394/step, 1.6164 hours remaining, 211.226562 MB of memory in use. ENERGY: 7748000 620.0852 1765.6348 1740.5051 95.1665 -212335.7559 18322.1507 0.0000 0.0000 34421.9811 -155370.2325 298.5253 -189792.2136 -155273.5214 299.5217 -35.6230 -5.2649 563963.6137 6.8907 6.8296 LDB: ============= START OF LOAD BALANCING ============== 20151.6 LDB: ============== END OF LOAD BALANCING =============== 20151.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20151.6 LDB: ============= START OF LOAD BALANCING ============== 20151.9 LDB: Largest compute 5842 load 0.024444 is 20.5% of average load 0.119119 LDB: Average compute 0.001337 is 1.1% of average load 0.119119 LDB: TIME 20151.9 LOAD: AVG 0.119119 MAX 0.16832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.156 MB LDB: TIME 20151.9 LOAD: AVG 0.119119 MAX 0.16832 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 20151.9 LOAD: AVG 0.119119 MAX 0.16832 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: ============== END OF LOAD BALANCING =============== 20151.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20151.9 PRESSURE: 7749000 -94.9829 -24.1446 -103.103 -24.1442 71.2382 26.5344 -103.103 26.5335 -161.183 GPRESSURE: 7749000 -113.85 -68.8669 -22.7214 -7.51644 84.3344 -58.6157 -143.211 60.702 -63.417 PRESSAVG: 7749000 -25.6828 2.25729 3.69462 2.25736 -8.2641 8.02779 3.69465 8.02777 26.613 GPRESSAVG: 7749000 -25.6902 2.4196 3.63708 2.09802 -8.17369 7.88548 4.14459 8.087 26.7102 TIMING: 7749000 CPU: 20150.2, 0.00259199/step Wall: 20150.2, 0.00259199/step, 1.62072 hours remaining, 211.156250 MB of memory in use. ENERGY: 7749000 578.4724 1789.6187 1728.9131 104.7790 -212070.9737 18156.8164 0.0000 0.0000 34480.0120 -155232.3620 299.0285 -189712.3740 -155134.1576 300.1920 -61.6425 -30.9776 560683.8534 -2.4446 -2.3846 PRESSURE: 7750000 -296.817 -6.37604 -246.769 -6.3765 -89.0677 -78.4318 -246.768 -78.4318 -157.472 GPRESSURE: 7750000 -212.281 -30.1263 -206.789 4.90428 -80.4921 -110.66 -267.557 -25.789 -142.68 PRESSAVG: 7750000 -6.28274 -1.01447 21.9134 -1.01448 -4.416 0.906101 21.9133 0.906054 20.3134 GPRESSAVG: 7750000 -6.11515 -1.03851 21.7046 -1.14625 -4.56068 1.08129 21.9355 0.970967 20.2861 TIMING: 7750000 CPU: 20152.8, 0.00257855/step Wall: 20152.8, 0.00257855/step, 1.6116 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: 7750000 607.0094 1777.4003 1728.2409 91.2928 -212071.0262 17929.1463 0.0000 0.0000 34533.1387 -155404.7979 299.4893 -189937.9366 -155310.3427 299.1571 -181.1191 -145.1511 561988.1301 3.2049 3.2034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7750000 WRITING COORDINATES TO DCD FILE MD.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: 7751000 28.6845 77.3179 -68.3029 77.3169 -4.41377 -6.19351 -68.3028 -6.19275 14.6196 GPRESSURE: 7751000 70.3763 34.9011 22.6002 56.2278 17.1264 -79.4339 -127.29 30.3432 44.3721 PRESSAVG: 7751000 -36.9983 11.2041 17.8533 11.2041 9.3631 6.16352 17.8534 6.16356 26.93 GPRESSAVG: 7751000 -37.0968 11.5136 17.7447 10.7955 9.5811 6.5141 17.729 5.83158 26.9999 TIMING: 7751000 CPU: 20155.4, 0.00266312/step Wall: 20155.4, 0.00266312/step, 1.66371 hours remaining, 211.355469 MB of memory in use. ENERGY: 7751000 614.1997 1784.9248 1744.1703 96.9321 -212466.1340 18204.1761 0.0000 0.0000 34440.9384 -155580.7926 298.6897 -190021.7310 -155493.8511 299.2784 12.9635 43.9583 561341.7287 -0.2351 -0.1719 PRESSURE: 7752000 -160.26 -43.6166 127.197 -43.6165 -150.744 184.174 127.198 184.175 -144.541 GPRESSURE: 7752000 -170.493 -74.7629 139.314 -8.86241 -85.1757 124.656 107.72 182.656 -111.153 PRESSAVG: 7752000 7.59316 21.7488 -13.1518 21.7488 -20.018 0.146979 -13.1518 0.146959 28.9861 GPRESSAVG: 7752000 7.43423 21.5095 -13.1079 21.9706 -20.0112 -0.564182 -13.4001 0.54087 28.9083 TIMING: 7752000 CPU: 20158, 0.00257986/step Wall: 20158, 0.00257986/step, 1.61098 hours remaining, 211.355469 MB of memory in use. ENERGY: 7752000 600.9224 1837.4530 1722.1499 104.7889 -212360.7591 18158.4430 0.0000 0.0000 34436.5092 -155500.4926 298.6513 -189937.0018 -155402.5024 298.7952 -151.8485 -122.2740 562882.3754 5.5204 5.4437 LDB: ============= START OF LOAD BALANCING ============== 20162.1 LDB: ============== END OF LOAD BALANCING =============== 20162.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20162.1 LDB: ============= START OF LOAD BALANCING ============== 20162.3 LDB: Largest compute 5841 load 0.025159 is 21.1% of average load 0.119137 LDB: Average compute 0.001341 is 1.1% of average load 0.119137 LDB: TIME 20162.3 LOAD: AVG 0.119137 MAX 0.166125 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.422 MB LDB: TIME 20162.3 LOAD: AVG 0.119137 MAX 0.166125 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.621 MB LDB: TIME 20162.3 LOAD: AVG 0.119137 MAX 0.166125 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.621 MB LDB: ============== END OF LOAD BALANCING =============== 20162.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20162.3 PRESSURE: 7753000 -438.327 122.576 97.3763 122.576 -254.469 -23.113 97.377 -23.1118 -75.479 GPRESSURE: 7753000 -348.13 151.054 35.5723 29.2166 -301.949 -15.5972 174.61 -11.9448 -24.4253 PRESSAVG: 7753000 25.24 6.95936 -19.9808 6.95936 28.7349 3.12119 -19.9808 3.12115 -30.0828 GPRESSAVG: 7753000 25.2428 6.98515 -19.6791 6.83492 28.8105 3.15193 -19.6513 3.2311 -30.2589 TIMING: 7753000 CPU: 20160.6, 0.00258691/step Wall: 20160.6, 0.00258691/step, 1.61466 hours remaining, 212.324219 MB of memory in use. ENERGY: 7753000 563.1957 1797.3288 1752.9727 102.4087 -211946.8080 17782.2875 0.0000 0.0000 34398.3006 -155550.3140 298.3199 -189948.6146 -155453.8767 298.4951 -256.0916 -224.8349 562119.4773 7.9640 7.9315 PRESSURE: 7754000 454.525 -63.4433 9.31321 -63.4421 96.2092 -99.0211 9.31316 -99.0205 -88.281 GPRESSURE: 7754000 468.023 -132.47 -27.302 36.4883 168.915 -73.4407 40.2491 -91.9517 -68.6853 PRESSAVG: 7754000 -26.1162 0.985695 11.713 0.985726 28.0997 -3.95446 11.713 -3.95451 -4.40616 GPRESSAVG: 7754000 -26.0805 1.01329 11.7429 1.15538 27.9581 -3.58134 11.5262 -4.09524 -4.38123 TIMING: 7754000 CPU: 20163.2, 0.00257838/step Wall: 20163.2, 0.00257838/step, 1.60862 hours remaining, 212.324219 MB of memory in use. ENERGY: 7754000 622.0631 1797.1167 1759.6500 101.8513 -212912.9059 18517.8802 0.0000 0.0000 34623.5659 -155490.7787 300.2735 -190114.3446 -155394.7230 298.5560 154.1510 189.4179 560308.2321 -0.8075 -0.8345 PRESSURE: 7755000 -135.784 -39.6829 57.7124 -39.6826 57.6687 -93.0476 57.7123 -93.0465 -181.158 GPRESSURE: 7755000 -97.7466 -6.65628 -31.9212 -86.0108 144.278 -106.109 103.61 -4.14545 -202.441 PRESSAVG: 7755000 -25.0521 5.38299 -11.6568 5.38298 24.6109 30.4727 -11.6568 30.4727 -5.09999 GPRESSAVG: 7755000 -25.4307 5.46468 -11.316 5.41948 24.7338 30.6992 -11.9599 30.1396 -4.76167 TIMING: 7755000 CPU: 20165.8, 0.00257631/step Wall: 20165.8, 0.00257631/step, 1.60662 hours remaining, 212.324219 MB of memory in use. ENERGY: 7755000 601.3678 1740.6409 1739.2193 102.7644 -212284.9303 18142.0544 0.0000 0.0000 34340.1062 -155618.7772 297.8152 -189958.8833 -155529.2443 298.7462 -86.4244 -51.9699 561050.1287 -1.8471 -1.8195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7755000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7755000 WRITING COORDINATES TO RESTART FILE AT STEP 7755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7756000 -91.1396 -150.369 -34.7611 -150.367 -279.778 38.5099 -34.7609 38.51 47.5802 GPRESSURE: 7756000 -91.623 -167.736 -22.2152 -148.111 -267.821 46.8217 -21.0588 10.6899 148.873 PRESSAVG: 7756000 11.2778 -37.0997 -4.8338 -37.0997 -45.9649 2.64445 -4.83383 2.64446 19.6973 GPRESSAVG: 7756000 11.4309 -37.4198 -4.82693 -36.701 -45.8302 2.69899 -4.62457 2.5117 19.6812 TIMING: 7756000 CPU: 20168.4, 0.00259813/step Wall: 20168.4, 0.00259813/step, 1.6195 hours remaining, 212.324219 MB of memory in use. ENERGY: 7756000 607.1039 1787.3468 1770.6868 100.1669 -212845.5229 18240.8233 0.0000 0.0000 34570.0683 -155769.3269 299.8096 -190339.3952 -155675.7963 298.3052 -107.7790 -70.1904 562446.0480 -4.9966 -4.9060 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 5841 load 0.024881 is 20.9% of average load 0.119124 LDB: Average compute 0.001340 is 1.1% of average load 0.119124 LDB: TIME 20172.7 LOAD: AVG 0.119124 MAX 0.16542 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.223 MB LDB: TIME 20172.7 LOAD: AVG 0.119124 MAX 0.16542 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.223 MB LDB: TIME 20172.7 LOAD: AVG 0.119124 MAX 0.16542 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.223 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: 7757000 -183.775 156.837 -13.5802 156.838 7.49783 90.8742 -13.5808 90.8736 -312.555 GPRESSURE: 7757000 -157.232 151.494 -22.0357 81.4285 21.8192 102.282 -5.55499 7.92034 -245.379 PRESSAVG: 7757000 -19.1215 -20.8589 -7.84912 -20.8589 33.8132 0.187611 -7.84911 0.187611 -1.22931 GPRESSAVG: 7757000 -18.8009 -20.5777 -8.31547 -20.73 33.6346 0.133426 -7.73655 0.49425 -1.3437 TIMING: 7757000 CPU: 20170.9, 0.00259025/step Wall: 20170.9, 0.00259025/step, 1.61387 hours remaining, 210.203125 MB of memory in use. ENERGY: 7757000 584.6577 1785.3717 1758.6512 107.2654 -212243.0428 18025.2317 0.0000 0.0000 34300.3325 -155681.5325 297.4703 -189981.8650 -155588.1596 298.3964 -162.9440 -126.9306 562330.7462 4.4875 4.4966 PRESSURE: 7758000 -290.838 -50.9798 -33.0377 -50.9803 -176.493 55.7058 -33.038 55.7073 94.4927 GPRESSURE: 7758000 -232.17 0.998748 -66.095 -40.1189 -217.321 1.04447 -61.5583 57.5521 155.847 PRESSAVG: 7758000 30.0069 35.3994 9.75521 35.3994 -31.0292 40.1254 9.75523 40.1254 14.9969 GPRESSAVG: 7758000 29.4708 35.7827 9.5386 35.0691 -30.5855 40.1402 9.85283 40.2744 14.8717 TIMING: 7758000 CPU: 20173.5, 0.00257094/step Wall: 20173.5, 0.00257094/step, 1.60113 hours remaining, 210.402344 MB of memory in use. ENERGY: 7758000 609.6547 1757.3645 1745.0457 92.4818 -212455.6476 18089.2232 0.0000 0.0000 34423.0964 -155738.7813 298.5349 -190161.8776 -155651.7518 298.7200 -124.2792 -97.8814 560595.5260 4.6582 4.5857 PRESSURE: 7759000 -140.406 90.5804 -70.061 90.5791 -102.921 52.6439 -70.0625 52.6435 -307.131 GPRESSURE: 7759000 -39.2055 188.458 -85.2077 36.9805 -122.588 94.3558 32.516 41.7507 -292.14 PRESSAVG: 7759000 -21.1313 13.0858 -18.8032 13.0857 37.4644 0.918678 -18.8032 0.918671 -7.15459 GPRESSAVG: 7759000 -20.9943 12.9569 -18.0762 13.1029 37.1488 1.07317 -18.8607 0.527872 -7.25518 TIMING: 7759000 CPU: 20176.1, 0.00257246/step Wall: 20176.1, 0.00257246/step, 1.60136 hours remaining, 210.402344 MB of memory in use. ENERGY: 7759000 598.8270 1810.9339 1744.5522 94.1232 -211920.9473 17890.3384 0.0000 0.0000 34369.0169 -155413.1557 298.0659 -189782.1726 -155320.2736 298.2078 -183.4859 -151.3114 561139.6268 3.0595 2.9664 PRESSURE: 7760000 -362.135 248.801 -70.6362 248.8 -7.2885 -4.60235 -70.6358 -4.60073 -276.253 GPRESSURE: 7760000 -345.093 172.997 -103.769 269.734 80.3576 -36.4739 -19.1892 -8.25869 -270.601 PRESSAVG: 7760000 -18.1394 -2.91578 4.81274 -2.91575 11.9944 0.202694 4.8127 0.202671 13.1768 GPRESSAVG: 7760000 -18.0147 -2.73834 4.3471 -3.12297 12.1803 -0.263744 4.82949 0.807534 13.1366 TIMING: 7760000 CPU: 20178.7, 0.00257861/step Wall: 20178.7, 0.00257861/step, 1.60447 hours remaining, 210.402344 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: 7760000 620.3176 1774.8307 1761.5616 93.3215 -212124.4930 17986.0847 0.0000 0.0000 34446.7126 -155441.6642 298.7398 -189888.3768 -155347.7081 298.9453 -215.2256 -178.4456 562393.9524 2.3439 2.4341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7760000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 20182.7 LDB: ============== END OF LOAD BALANCING =============== 20182.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20182.7 LDB: ============= START OF LOAD BALANCING ============== 20183 LDB: Largest compute 5842 load 0.026403 is 22.2% of average load 0.119039 LDB: Average compute 0.001347 is 1.1% of average load 0.119039 LDB: TIME 20183 LOAD: AVG 0.119039 MAX 0.163828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.969 MB LDB: TIME 20183 LOAD: AVG 0.119039 MAX 0.163828 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.172 MB LDB: TIME 20183 LOAD: AVG 0.119039 MAX 0.163828 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20183 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 PRESSURE: 7761000 -257.523 13.7138 128.414 13.7131 -212.332 -32.3708 128.413 -32.3706 -196.963 GPRESSURE: 7761000 -247.571 13.0101 173.915 61.3544 -203.434 -78.8421 102.581 -31.8274 -135.467 PRESSAVG: 7761000 -5.13887 -41.1913 -23.7695 -41.1913 6.98398 -21.7757 -23.7696 -21.7757 9.8399 GPRESSAVG: 7761000 -5.36844 -41.6463 -23.5821 -41.0554 6.65148 -21.7268 -24.1383 -22.015 9.96871 TIMING: 7761000 CPU: 20181.3, 0.00260502/step Wall: 20181.3, 0.00260502/step, 1.62018 hours remaining, 213.859375 MB of memory in use. ENERGY: 7761000 600.6789 1767.8350 1740.4081 102.0604 -212261.6909 18038.7479 0.0000 0.0000 34494.9198 -155517.0408 299.1578 -190011.9607 -155424.7133 298.5873 -222.2726 -195.4907 563483.2177 3.8950 3.7506 PRESSURE: 7762000 -245.153 -175.704 6.91201 -175.704 -172.672 18.9549 6.91167 18.9544 -405.056 GPRESSURE: 7762000 -204.208 -269.041 -77.066 -96.2239 -203.885 -55.1663 4.20773 -47.146 -321.518 PRESSAVG: 7762000 -6.76487 -5.7327 -6.35382 -5.73269 31.4222 12.3174 -6.35386 12.3174 -19.1817 GPRESSAVG: 7762000 -6.74624 -5.40147 -6.4616 -5.95225 31.4996 12.4643 -6.07924 12.2357 -19.456 TIMING: 7762000 CPU: 20183.9, 0.00257565/step Wall: 20183.9, 0.00257565/step, 1.60119 hours remaining, 213.929688 MB of memory in use. ENERGY: 7762000 602.9854 1724.8826 1794.0879 95.4317 -212356.8964 18079.8357 0.0000 0.0000 34268.8971 -155790.7760 297.1976 -190059.6731 -155705.7168 298.1723 -274.2937 -243.2036 562356.5903 1.8252 1.7658 PRESSURE: 7763000 -124.114 52.94 -98.6401 52.9391 -258.147 -30.0564 -98.6403 -30.0564 -201.23 GPRESSURE: 7763000 -100.748 35.5847 -86.66 135.209 -168.74 71.8915 -13.4909 -142.769 -210.218 PRESSAVG: 7763000 -11.6653 13.0523 -10.9722 13.0523 -6.29713 -24.3311 -10.9722 -24.3311 -0.361203 GPRESSAVG: 7763000 -11.6802 13.418 -11.0369 12.6419 -6.00052 -24.1004 -11.2162 -24.3505 -0.454853 TIMING: 7763000 CPU: 20186.4, 0.00256931/step Wall: 20186.4, 0.00256931/step, 1.59654 hours remaining, 213.929688 MB of memory in use. ENERGY: 7763000 614.6102 1732.6263 1739.2743 108.7365 -212812.9191 18214.4518 0.0000 0.0000 34494.4611 -155908.7589 299.1539 -190403.2200 -155819.0826 298.2147 -194.4968 -159.9021 561582.1528 -6.1079 -6.0452 PRESSURE: 7764000 -124.617 47.2356 63.6381 47.2364 -13.5961 -73.6089 63.6393 -73.6079 -110.862 GPRESSURE: 7764000 -101.342 50.3441 20.0801 45.3743 52.6858 -5.08418 17.7442 -98.9652 -117.347 PRESSAVG: 7764000 -11.1427 -34.8861 -19.8801 -34.8861 -14.0343 -40.7814 -19.8801 -40.7814 24.0189 GPRESSAVG: 7764000 -11.4271 -34.9202 -19.7242 -34.6296 -13.8894 -40.8924 -19.8198 -40.3404 24.1577 TIMING: 7764000 CPU: 20189, 0.00257315/step Wall: 20189, 0.00257315/step, 1.59821 hours remaining, 213.929688 MB of memory in use. ENERGY: 7764000 600.6596 1757.8307 1754.0680 96.4314 -212260.1971 18114.3738 0.0000 0.0000 34382.4245 -155554.4091 298.1822 -189936.8336 -155464.3206 298.0752 -83.0251 -55.3343 562046.7415 -0.3860 -0.3863 LDB: ============= START OF LOAD BALANCING ============== 20193 LDB: ============== END OF LOAD BALANCING =============== 20193 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20193 LDB: ============= START OF LOAD BALANCING ============== 20193.3 LDB: Largest compute 5842 load 0.027102 is 22.7% of average load 0.119136 LDB: Average compute 0.001350 is 1.1% of average load 0.119136 LDB: TIME 20193.3 LOAD: AVG 0.119136 MAX 0.16401 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 20193.3 LOAD: AVG 0.119136 MAX 0.16401 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 20193.3 LOAD: AVG 0.119136 MAX 0.16401 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: ============== END OF LOAD BALANCING =============== 20193.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20193.3 WRITING COORDINATES TO DCD FILE MD.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: 7765000 -126.668 77.7093 -120.838 77.7099 150.903 -12.0068 -120.837 -12.0076 -90.567 GPRESSURE: 7765000 -130.568 34.8258 -79.9872 49.1254 211.717 42.4326 -126.216 26.7292 -60.8845 PRESSAVG: 7765000 -20.7816 -8.09674 1.99422 -8.09672 41.9625 -14.8026 1.99421 -14.8026 -25.1479 GPRESSAVG: 7765000 -20.5431 -8.63568 1.93782 -7.94294 41.8079 -14.7555 2.06908 -14.8061 -25.1355 TIMING: 7765000 CPU: 20191.7, 0.00267051/step Wall: 20191.7, 0.00267051/step, 1.65794 hours remaining, 210.640625 MB of memory in use. ENERGY: 7765000 575.8352 1738.0715 1752.8749 99.5753 -212319.4260 18214.8297 0.0000 0.0000 34408.5333 -155529.7060 298.4086 -189938.2393 -155435.3824 298.4652 -22.1106 6.7551 561321.8937 -1.3223 -1.2902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7765000 PRESSURE: 7766000 -362.834 -38.7741 172.827 -38.7737 -103.42 -76.3493 172.827 -76.3465 -448.169 GPRESSURE: 7766000 -304.816 -16.5926 152.983 -29.3325 -99.7343 -3.14244 119.223 -24.1466 -417.879 PRESSAVG: 7766000 -17.9442 -3.00015 5.73428 -3.00011 -10.2562 7.49605 5.73431 7.49605 35.888 GPRESSAVG: 7766000 -17.6573 -2.45236 5.85846 -2.97941 -10.2541 7.43142 5.60561 7.41438 35.4308 TIMING: 7766000 CPU: 20194.3, 0.00258758/step Wall: 20194.3, 0.00258758/step, 1.60574 hours remaining, 210.640625 MB of memory in use. ENERGY: 7766000 600.1899 1752.0905 1761.7112 110.6169 -211614.6389 17771.4185 0.0000 0.0000 34456.5672 -155162.0447 298.8252 -189618.6119 -155074.8402 298.9020 -304.8078 -274.1431 563649.4745 2.5626 2.5065 PRESSURE: 7767000 81.0436 32.3789 62.9848 32.3785 28.0276 -59.8488 62.9851 -59.8472 -306.854 GPRESSURE: 7767000 125.642 51.6237 98.294 -22.4937 62.822 -125.817 65.2382 -32.6173 -285.359 PRESSAVG: 7767000 -2.81503 -10.1623 21.4825 -10.1623 14.2166 1.32307 21.4825 1.32306 -6.46272 GPRESSAVG: 7767000 -2.996 -10.2185 21.0427 -10.197 13.9782 1.72702 21.7076 1.16534 -6.21338 TIMING: 7767000 CPU: 20196.8, 0.00257415/step Wall: 20196.8, 0.00257415/step, 1.59669 hours remaining, 210.640625 MB of memory in use. ENERGY: 7767000 620.3174 1709.7096 1761.3041 112.6883 -212247.5610 18317.7712 0.0000 0.0000 34349.7894 -155375.9811 297.8992 -189725.7705 -155277.2191 299.4579 -65.9278 -32.2983 562932.2094 1.6463 1.5896 PRESSURE: 7768000 -67.5758 -103.59 73.6608 -103.589 -78.1187 -93.1471 73.6607 -93.1455 -84.2074 GPRESSURE: 7768000 -43.8383 -178.889 29.1797 -140.78 -47.2776 -71.5755 73.9536 -132.693 -44.7708 PRESSAVG: 7768000 -30.5812 -2.5316 11.7383 -2.53162 24.5634 11.814 11.7383 11.814 14.5315 GPRESSAVG: 7768000 -30.3749 -2.41028 11.8964 -2.82787 24.6534 11.771 11.8159 11.7506 14.4808 TIMING: 7768000 CPU: 20199.4, 0.00257627/step Wall: 20199.4, 0.00257627/step, 1.59729 hours remaining, 210.640625 MB of memory in use. ENERGY: 7768000 651.0840 1797.3741 1760.8256 108.6541 -212708.8660 18387.2520 0.0000 0.0000 34477.0757 -155526.6005 299.0031 -190003.6762 -155432.3022 298.8281 -76.6339 -45.2956 562376.6977 2.8379 2.9198 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 ============== 20203.7 LDB: Largest compute 5842 load 0.026647 is 22.4% of average load 0.119052 LDB: Average compute 0.001344 is 1.1% of average load 0.119052 LDB: TIME 20203.7 LOAD: AVG 0.119052 MAX 0.164898 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.445 MB LDB: TIME 20203.7 LOAD: AVG 0.119052 MAX 0.164898 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.449 MB LDB: TIME 20203.7 LOAD: AVG 0.119052 MAX 0.164898 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.449 MB LDB: ============== END OF LOAD BALANCING =============== 20203.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20203.7 PRESSURE: 7769000 -1.41478 12.1505 -6.84201 12.1505 274.278 179.182 -6.84206 179.182 184.744 GPRESSURE: 7769000 13.679 88.5225 3.52377 -47.1522 266.863 239.255 -3.43746 163.571 269.659 PRESSAVG: 7769000 3.16982 -10.1472 -9.58331 -10.1472 14.309 6.77522 -9.58332 6.77524 -23.8523 GPRESSAVG: 7769000 2.94202 -10.3175 -9.128 -9.78052 14.5612 6.39987 -9.7936 6.793 -23.842 TIMING: 7769000 CPU: 20202, 0.00258608/step Wall: 20202, 0.00258608/step, 1.60265 hours remaining, 211.296875 MB of memory in use. ENERGY: 7769000 599.8557 1762.9447 1767.2574 101.7810 -212631.4988 18504.1830 0.0000 0.0000 34440.0561 -155455.4209 298.6820 -189895.4770 -155361.5555 299.0216 152.5360 183.4003 561431.0172 -2.1245 -2.1129 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7770000 WRITING COORDINATES TO RESTART FILE AT STEP 7770000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7770000 45.2201 124.757 190.464 124.757 -93.6754 247.401 190.464 247.401 -154.745 GPRESSURE: 7770000 45.6227 182.805 99.0732 85.7355 -12.1861 216.231 270.216 367.822 -136.271 PRESSAVG: 7770000 -33.8232 19.8002 22.1382 19.8002 6.52015 17.125 22.1382 17.125 17.0199 GPRESSAVG: 7770000 -33.9936 20.0367 21.584 19.6562 6.51402 17.2739 22.546 17.4507 17.1773 TIMING: 7770000 CPU: 20204.6, 0.00260047/step Wall: 20204.6, 0.00260047/step, 1.61085 hours remaining, 211.421875 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: 7770000 580.5383 1769.0107 1748.4173 102.9868 -212675.1156 18310.4579 0.0000 0.0000 34674.8491 -155488.8556 300.7183 -190163.7047 -155395.5136 299.0153 -67.7333 -34.2781 561989.5609 -3.4277 -3.4341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7770000 WRITING VELOCITIES TO RESTART FILE AT STEP 7770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7771000 15.721 148.745 64.9374 148.745 14.536 -61.2728 64.9362 -61.2731 -16.3253 GPRESSURE: 7771000 32.467 208.575 75.8564 117.012 62.4026 54.0207 68.0919 -55.1456 29.0322 PRESSAVG: 7771000 -40.252 -0.968086 -3.32922 -0.96808 30.5116 -20.1896 -3.3292 -20.1896 15.578 GPRESSAVG: 7771000 -40.0185 -0.848038 -3.15003 -1.33626 30.7885 -20.3049 -3.56769 -20.0784 15.2572 TIMING: 7771000 CPU: 20207.2, 0.00256688/step Wall: 20207.2, 0.00256688/step, 1.58933 hours remaining, 211.421875 MB of memory in use. ENERGY: 7771000 608.4886 1745.7243 1767.5123 94.9829 -212984.5941 18546.8284 0.0000 0.0000 34392.0596 -155828.9981 298.2658 -190221.0576 -155735.1877 298.7094 4.6439 41.3006 562084.5564 1.9459 2.0091 PRESSURE: 7772000 104.009 -27.1223 -121.894 -27.1224 -273.752 67.5452 -121.893 67.5458 106.175 GPRESSURE: 7772000 154.932 55.8897 -175.22 -72.2506 -244.887 35.7863 -140.821 48.4078 132.924 PRESSAVG: 7772000 14.6292 12.1045 16.9411 12.1044 7.83431 4.70182 16.9411 4.70184 -15.0722 GPRESSAVG: 7772000 14.5183 11.7601 16.9047 12.3962 7.8844 4.33912 16.9516 4.58382 -14.88 TIMING: 7772000 CPU: 20209.7, 0.00256555/step Wall: 20209.7, 0.00256555/step, 1.58779 hours remaining, 211.421875 MB of memory in use. ENERGY: 7772000 631.5968 1795.8679 1769.0291 103.9581 -212621.7568 18440.4427 0.0000 0.0000 34248.1657 -155632.6966 297.0179 -189880.8623 -155541.9840 298.4161 -21.1893 14.3230 561803.9823 2.4638 2.5076 LDB: ============= START OF LOAD BALANCING ============== 20213.8 LDB: ============== END OF LOAD BALANCING =============== 20213.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20213.8 LDB: ============= START OF LOAD BALANCING ============== 20214 LDB: Largest compute 5842 load 0.025330 is 21.3% of average load 0.119132 LDB: Average compute 0.001343 is 1.1% of average load 0.119132 LDB: TIME 20214 LOAD: AVG 0.119132 MAX 0.161722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 20214 LOAD: AVG 0.119132 MAX 0.161722 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 20214 LOAD: AVG 0.119132 MAX 0.161722 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB 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: 7773000 61.4842 -30.2762 -43.6583 -30.2765 -136.105 155.694 -43.659 155.694 -98.5409 GPRESSURE: 7773000 96.1688 9.30624 24.5192 -62.1725 -93.213 162.972 -71.9812 136.551 -71.1074 PRESSAVG: 7773000 -15.204 11.5681 -28.0935 11.568 37.5009 11.8243 -28.0935 11.8242 -28.5537 GPRESSAVG: 7773000 -15.1144 11.5933 -27.6924 12.0686 37.2783 11.852 -28.4559 11.9202 -28.5183 TIMING: 7773000 CPU: 20212.3, 0.00258058/step Wall: 20212.3, 0.00258058/step, 1.59638 hours remaining, 211.093750 MB of memory in use. ENERGY: 7773000 598.4952 1747.5484 1753.5550 97.2416 -212790.5135 18248.0167 0.0000 0.0000 34720.1942 -155625.4623 301.1115 -190345.6565 -155527.1404 298.5000 -57.7206 -22.7172 561854.1527 -2.0856 -2.1181 PRESSURE: 7774000 29.8946 13.5768 4.45464 13.5769 -118.123 -59.5653 4.45393 -59.5657 -49.5628 GPRESSURE: 7774000 12.1431 97.4509 2.59358 -14.7626 -31.9848 -29.693 -73.4308 -40.006 -21.0319 PRESSAVG: 7774000 6.141 1.7819 35.5519 1.78189 20.9532 12.4216 35.5519 12.4216 -19.8594 GPRESSAVG: 7774000 6.38315 2.02824 35.0237 1.38843 20.9758 12.3692 35.8863 12.4159 -20.056 TIMING: 7774000 CPU: 20214.9, 0.00256887/step Wall: 20214.9, 0.00256887/step, 1.58842 hours remaining, 211.292969 MB of memory in use. ENERGY: 7774000 618.2154 1801.0240 1744.5871 89.4104 -212713.4013 18177.5916 0.0000 0.0000 34339.8226 -155942.7502 297.8127 -190282.5728 -155844.7503 298.0131 -45.9303 -13.6245 560185.7587 2.4116 2.4343 PRESSURE: 7775000 -94.8673 -23.3004 62.6701 -23.2998 91.2668 -121.014 62.6709 -121.013 -535.511 GPRESSURE: 7775000 -143.952 1.09836 -11.992 24.6454 169.595 -60.3189 67.9465 -159.303 -462.965 PRESSAVG: 7775000 -17.9713 1.97699 -13.8432 1.97697 31.6942 10.4543 -13.8432 10.4543 1.95571 GPRESSAVG: 7775000 -17.9905 1.91034 -13.6931 1.89147 31.8543 10.6514 -13.6302 10.0752 1.64581 TIMING: 7775000 CPU: 20217.4, 0.0025713/step Wall: 20217.4, 0.0025713/step, 1.58921 hours remaining, 211.292969 MB of memory in use. ENERGY: 7775000 618.2393 1723.2200 1775.8672 110.4253 -212528.9920 18153.4910 0.0000 0.0000 34421.0629 -155726.6864 298.5173 -190147.7493 -155631.0532 298.4267 -179.7039 -145.7741 561039.9222 5.2262 5.1699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7775000 WRITING COORDINATES TO DCD FILE MD.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 -192.83 3.36379 -33.1109 3.36378 -130.948 69.4895 -33.1107 69.4899 149.214 GPRESSURE: 7776000 -141.217 111.557 -40.9996 -42.3487 -136.386 135.579 -26.7408 3.43068 196.591 PRESSAVG: 7776000 -41.371 -31.114 3.53499 -31.114 12.7145 -0.402818 3.53497 -0.402873 30.1149 GPRESSAVG: 7776000 -41.4819 -31.4411 3.84056 -30.9527 12.7408 -0.573768 3.44346 0.0968871 30.2785 TIMING: 7776000 CPU: 20220, 0.00259568/step Wall: 20220, 0.00259568/step, 1.60356 hours remaining, 211.292969 MB of memory in use. ENERGY: 7776000 579.5432 1766.2394 1762.7632 110.0289 -212584.6157 18270.5524 0.0000 0.0000 34411.4956 -155683.9929 298.4343 -190095.4885 -155583.2902 298.1708 -58.1882 -27.0042 562168.7040 0.4861 0.5125 LDB: ============= START OF LOAD BALANCING ============== 20224.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20224.1 LDB: =============== DONE WITH MIGRATION ================ 20224.1 LDB: ============= START OF LOAD BALANCING ============== 20224.3 LDB: Largest compute 5842 load 0.024890 is 20.9% of average load 0.119194 LDB: Average compute 0.001343 is 1.1% of average load 0.119194 LDB: TIME 20224.3 LOAD: AVG 0.119194 MAX 0.161938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.613 MB LDB: TIME 20224.3 LOAD: AVG 0.119194 MAX 0.161938 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 20224.3 LOAD: AVG 0.119194 MAX 0.161938 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: ============== END OF LOAD BALANCING =============== 20224.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20224.3 PRESSURE: 7777000 -243.514 112.663 24.2547 112.662 29.2122 34.4623 24.2543 34.4625 142.521 GPRESSURE: 7777000 -166.323 139.683 -42.4739 81.7514 19.5749 44.2635 67.3398 60.2306 179.025 PRESSAVG: 7777000 -22.3006 28.016 10.0664 28.016 32.7391 3.14533 10.0664 3.14528 -16.1643 GPRESSAVG: 7777000 -22.0808 28.2546 9.99672 27.9414 32.4135 3.09665 9.82672 2.69692 -16.0134 TIMING: 7777000 CPU: 20222.6, 0.00258917/step Wall: 20222.6, 0.00258917/step, 1.59882 hours remaining, 212.128906 MB of memory in use. ENERGY: 7777000 634.8763 1773.0858 1761.2266 105.8971 -212541.4768 18207.9409 0.0000 0.0000 34490.3563 -155568.0939 299.1183 -190058.4503 -155484.0982 298.9875 -23.9268 10.7591 560466.1632 -1.9086 -1.8936 PRESSURE: 7778000 -1.52876 106.045 -49.3568 106.046 32.0028 -49.4639 -49.3569 -49.4633 282.394 GPRESSURE: 7778000 93.8045 173.608 -88.0509 63.4773 23.9831 -32.3323 -74.9203 -64.6839 300.583 PRESSAVG: 7778000 15.5642 -21.5126 -3.94479 -21.5126 -22.0415 6.98361 -3.94477 6.98365 30.0224 GPRESSAVG: 7778000 15.6794 -21.4189 -3.7782 -21.3719 -22.1583 7.13365 -3.88826 7.17617 29.8461 TIMING: 7778000 CPU: 20225.2, 0.00257445/step Wall: 20225.2, 0.00257445/step, 1.58901 hours remaining, 212.128906 MB of memory in use. ENERGY: 7778000 601.2447 1782.1587 1736.4633 109.2479 -212669.8592 18504.8353 0.0000 0.0000 34521.0481 -155414.8612 299.3844 -189935.9093 -155321.7701 298.6454 104.2893 139.4568 562162.8383 7.8484 7.7891 PRESSURE: 7779000 12.1053 161.606 -55.1393 161.607 -88.2086 57.1046 -55.1377 57.1054 -123.774 GPRESSURE: 7779000 61.1186 117.5 -8.23521 144.322 -111.204 78.4342 -7.96504 2.44425 -47.9907 PRESSAVG: 7779000 -10.6743 -4.0081 2.16946 -4.00808 -22.5961 10.252 2.16943 10.252 27.1878 GPRESSAVG: 7779000 -10.7907 -4.41393 1.82832 -3.68709 -22.2762 10.1838 2.17869 10.4429 27.0625 TIMING: 7779000 CPU: 20227.8, 0.00257715/step Wall: 20227.8, 0.00257715/step, 1.58996 hours remaining, 212.128906 MB of memory in use. ENERGY: 7779000 592.6053 1766.2345 1737.2798 105.4814 -212199.3012 18093.2203 0.0000 0.0000 34270.8030 -155633.6769 297.2142 -189904.4799 -155536.7346 298.9307 -66.6257 -32.6921 560679.8070 -2.0275 -2.0015 PRESSURE: 7780000 -28.0491 52.4652 -105.503 52.4653 -122.919 141.073 -105.503 141.072 -175.604 GPRESSURE: 7780000 56.6036 23.8796 -184.407 63.681 -110.212 145.604 -10.3689 135.838 -181.31 PRESSAVG: 7780000 -16.7887 5.73408 -3.47144 5.73407 -27.2096 37.1487 -3.47144 37.1487 28.4762 GPRESSAVG: 7780000 -16.5803 6.15076 -3.19066 5.44564 -27.4216 37.2356 -3.7661 36.7522 28.6418 TIMING: 7780000 CPU: 20230.3, 0.00256701/step Wall: 20230.3, 0.00256701/step, 1.58299 hours remaining, 212.128906 MB of memory 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 582.0624 1813.4077 1738.1303 95.7499 -212132.0196 18002.4752 0.0000 0.0000 34525.1602 -155375.0339 299.4201 -189900.1941 -155277.2776 299.0180 -108.8575 -78.3063 560663.8296 -5.1740 -5.1201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7780000 WRITING COORDINATES TO DCD FILE MD.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 ============== 20236.5 LDB: ============== END OF LOAD BALANCING =============== 20236.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20236.5 LDB: ============= START OF LOAD BALANCING ============== 20236.7 LDB: Largest compute 5842 load 0.025403 is 21.3% of average load 0.119289 LDB: Average compute 0.001344 is 1.1% of average load 0.119289 LDB: TIME 20236.7 LOAD: AVG 0.119289 MAX 0.164596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 20236.7 LOAD: AVG 0.119289 MAX 0.164596 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.688 MB LDB: TIME 20236.7 LOAD: AVG 0.119289 MAX 0.164596 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20236.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20236.8 PRESSURE: 7781000 20.7302 17.7254 42.9724 17.7272 89.4905 111.28 42.9724 111.278 -43.3525 GPRESSURE: 7781000 71.5044 7.93575 39.8014 135.55 111.325 127.436 52.9554 43.8054 -26.9374 PRESSAVG: 7781000 13.9106 7.59268 -25.6028 7.59266 -8.65447 -17.226 -25.6028 -17.226 -3.99205 GPRESSAVG: 7781000 13.7194 7.16212 -25.748 7.49592 -8.66642 -17.1741 -25.2535 -17.0598 -3.79784 TIMING: 7781000 CPU: 20235, 0.00468968/step Wall: 20235, 0.00468968/step, 2.89067 hours remaining, 210.785156 MB of memory in use. ENERGY: 7781000 587.7373 1756.3514 1755.3950 104.2633 -211977.6966 18079.6718 0.0000 0.0000 34536.4541 -155157.8238 299.5180 -189694.2779 -155066.7956 299.8207 22.2894 51.9641 561539.3493 0.4214 0.4184 PRESSURE: 7782000 -213.456 -11.2687 -18.9502 -11.2686 -362.023 -26.6111 -18.9501 -26.609 -126.642 GPRESSURE: 7782000 -175.183 -18.0303 22.4855 27.2051 -307.304 -1.57307 -46.7589 -7.75614 -124.68 PRESSAVG: 7782000 18.4968 -25.6518 -3.82359 -25.6518 -18.9866 24.824 -3.82362 24.8239 5.4324 GPRESSAVG: 7782000 18.2709 -25.3401 -3.77299 -25.3546 -18.8612 24.9485 -3.91358 24.6479 5.46098 TIMING: 7782000 CPU: 20237.6, 0.00257884/step Wall: 20237.6, 0.00257884/step, 1.58885 hours remaining, 210.785156 MB of memory in use. ENERGY: 7782000 588.9812 1778.0893 1734.4438 110.6930 -211484.9421 17751.6152 0.0000 0.0000 34658.0790 -154863.0405 300.5728 -189521.1195 -154770.0903 300.4447 -234.0404 -202.3889 563125.6962 1.6475 1.6236 PRESSURE: 7783000 -101.312 95.962 31.3755 95.9609 248.389 -146.201 31.3742 -146.202 -157.148 GPRESSURE: 7783000 -32.2888 144.998 49.6412 96.5595 250.87 -192.46 11.1664 -88.4212 -118.923 PRESSAVG: 7783000 -15.1013 -2.32329 -27.279 -2.3233 3.05564 25.6064 -27.279 25.6064 20.8818 GPRESSAVG: 7783000 -14.881 -2.54854 -27.4004 -2.74028 2.75437 25.666 -27.2095 25.8538 20.9185 TIMING: 7783000 CPU: 20240.2, 0.00256939/step Wall: 20240.2, 0.00256938/step, 1.58231 hours remaining, 210.785156 MB of memory in use. ENERGY: 7783000 599.3302 1752.7856 1736.3327 106.6678 -211785.0270 18104.3700 0.0000 0.0000 34357.9432 -155127.5975 297.9699 -189485.5407 -155043.6194 299.9504 -3.3571 33.2194 562506.6517 2.9454 2.9306 PRESSURE: 7784000 131.982 -157.894 -41.7922 -157.895 -24.2927 62.3929 -41.7936 62.3931 -80.9376 GPRESSURE: 7784000 199.544 -71.007 -119.816 -149.469 -27.894 130.848 -71.4954 23.7309 -42.5614 PRESSAVG: 7784000 14.5817 16.0334 -1.96488 16.0334 -4.01904 13.4503 -1.96487 13.4504 -10.8121 GPRESSAVG: 7784000 14.5998 16.1836 -2.08639 16.1114 -3.59654 13.562 -1.76303 13.0195 -11.1814 TIMING: 7784000 CPU: 20242.8, 0.00256924/step Wall: 20242.8, 0.00256924/step, 1.58151 hours remaining, 210.785156 MB of memory in use. ENERGY: 7784000 570.7046 1807.4613 1722.7793 109.9093 -212457.8846 18264.2695 0.0000 0.0000 34621.4582 -155361.3023 300.2552 -189982.7605 -155271.2399 299.8265 8.9172 43.0295 563654.3147 -0.0832 -0.0594 LDB: ============= START OF LOAD BALANCING ============== 20246.8 LDB: ============== END OF LOAD BALANCING =============== 20246.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20246.8 LDB: ============= START OF LOAD BALANCING ============== 20247 LDB: Largest compute 5842 load 0.025083 is 21.1% of average load 0.119131 LDB: Average compute 0.001342 is 1.1% of average load 0.119131 LDB: TIME 20247.1 LOAD: AVG 0.119131 MAX 0.164392 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 20247.1 LOAD: AVG 0.119131 MAX 0.164392 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 20247.1 LOAD: AVG 0.119131 MAX 0.164392 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20247.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20247.1 WRITING COORDINATES TO DCD FILE MD.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: 7785000 -175.511 43.9719 -102.777 43.9725 18.1916 -6.28382 -102.778 -6.28234 7.3684 GPRESSURE: 7785000 -118.016 59.8796 -53.4375 58.3318 33.7382 -68.109 -90.1801 -8.51782 34.2467 PRESSAVG: 7785000 -65.0364 -50.8123 4.4869 -50.8122 35.3126 -8.00274 4.48689 -8.0027 23.6693 GPRESSAVG: 7785000 -64.9825 -51.0169 5.25012 -50.7525 35.1884 -7.8448 3.70014 -8.05252 24.0652 TIMING: 7785000 CPU: 20245.4, 0.00260785/step Wall: 20245.4, 0.00260785/step, 1.60455 hours remaining, 212.261719 MB of memory in use. ENERGY: 7785000 621.4092 1773.3710 1745.9886 102.9901 -212421.5824 18291.8140 0.0000 0.0000 34425.2189 -155460.7906 298.5534 -189886.0095 -155361.5222 299.6699 -49.9837 -16.6769 562885.0641 -2.0182 -1.9096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7785000 PRESSURE: 7786000 127.831 -4.46771 107.397 -4.46735 -81.9647 -64.3921 107.396 -64.3906 42.9299 GPRESSURE: 7786000 226.595 31.6282 60.6157 -89.8037 -55.0141 -156.094 171.565 -73.7856 32.302 PRESSAVG: 7786000 19.653 -10.3933 2.04146 -10.3933 25.7152 -15.6155 2.04146 -15.6155 -40.4264 GPRESSAVG: 7786000 19.5137 -10.0033 1.8312 -10.3493 26.0226 -15.876 1.98636 -15.345 -40.5359 TIMING: 7786000 CPU: 20247.9, 0.00256683/step Wall: 20247.9, 0.00256683/step, 1.5786 hours remaining, 212.261719 MB of memory in use. ENERGY: 7786000 578.6342 1707.8221 1741.0115 96.7616 -212467.1828 18343.9525 0.0000 0.0000 34295.9594 -155703.0416 297.4323 -189999.0010 -155606.8594 298.6343 29.5988 67.9611 560818.9868 1.6473 1.6668 PRESSURE: 7787000 -224.267 27.7783 21.6256 27.7782 -53.5485 -60.795 21.6257 -60.7958 -92.108 GPRESSURE: 7787000 -154.884 102.375 39.7455 25.788 -42.3436 32.3928 28.5362 -118.325 -75.0171 PRESSAVG: 7787000 2.28841 19.2357 -17.3613 19.2357 -6.5063 -16.6678 -17.3613 -16.6678 0.830519 GPRESSAVG: 7787000 2.10314 18.8433 -17.4672 19.5591 -6.40761 -16.5743 -17.1416 -16.8168 0.741647 TIMING: 7787000 CPU: 20250.5, 0.00256823/step Wall: 20250.5, 0.00256823/step, 1.57875 hours remaining, 212.261719 MB of memory in use. ENERGY: 7787000 617.5524 1760.5770 1732.8472 98.7816 -212074.0950 17996.3154 0.0000 0.0000 34492.7093 -155375.3120 299.1387 -189868.0213 -155282.2785 298.8821 -123.3078 -90.7483 562124.1259 -1.1291 -1.1876 PRESSURE: 7788000 -42.5499 2.59326 74.9558 2.59429 -119.542 -96.3474 74.9549 -96.3457 -237.018 GPRESSURE: 7788000 -35.6605 14.2595 64.2187 6.53278 -99.36 -102.854 19.8586 -58.1688 -147.267 PRESSAVG: 7788000 45.572 -11.8331 19.0214 -11.8332 -69.8705 -15.5259 19.0214 -15.5259 6.97992 GPRESSAVG: 7788000 45.5357 -11.0034 18.747 -12.501 -69.4365 -15.898 19.2737 -15.1327 6.75409 TIMING: 7788000 CPU: 20253.1, 0.00257156/step Wall: 20253.1, 0.00257156/step, 1.58008 hours remaining, 212.261719 MB of memory in use. ENERGY: 7788000 637.4244 1761.9477 1746.8003 100.0112 -212123.0339 18105.3532 0.0000 0.0000 34433.2064 -155338.2907 298.6226 -189771.4971 -155248.2524 299.2158 -133.0366 -94.0959 561086.2780 -5.7728 -5.7156 LDB: ============= START OF LOAD BALANCING ============== 20257.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20257.1 LDB: =============== DONE WITH MIGRATION ================ 20257.1 LDB: ============= START OF LOAD BALANCING ============== 20257.4 LDB: Largest compute 5841 load 0.026650 is 22.4% of average load 0.119182 LDB: Average compute 0.001348 is 1.1% of average load 0.119182 LDB: TIME 20257.4 LOAD: AVG 0.119182 MAX 0.162962 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 20257.4 LOAD: AVG 0.119182 MAX 0.162962 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: TIME 20257.4 LOAD: AVG 0.119182 MAX 0.162962 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: ============== END OF LOAD BALANCING =============== 20257.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20257.4 PRESSURE: 7789000 -237.464 113.024 -59.9808 113.025 -58.4106 76.3547 -59.9805 76.3549 -17.4234 GPRESSURE: 7789000 -238.107 64.8474 -100.999 181.656 -22.2962 102.409 -48.9829 -3.61812 59.6371 PRESSAVG: 7789000 43.0889 -5.15212 -3.50758 -5.1521 -48.6617 -16.1532 -3.50755 -16.1532 15.9469 GPRESSAVG: 7789000 43.106 -5.79851 -3.35125 -4.44583 -49.0815 -16.3877 -3.90959 -16.2565 16.2437 TIMING: 7789000 CPU: 20255.7, 0.00258951/step Wall: 20255.7, 0.00258951/step, 1.59039 hours remaining, 212.578125 MB of memory in use. ENERGY: 7789000 593.5142 1781.7335 1744.4048 104.0684 -212037.1488 18135.2006 0.0000 0.0000 34507.5303 -155170.6969 299.2672 -189678.2272 -155074.8369 299.1755 -104.4326 -66.9221 561855.6656 3.4580 3.4227 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7790000 WRITING COORDINATES TO RESTART FILE AT STEP 7790000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7790000 -97.2841 94.3929 -105.301 94.3918 75.0785 -187.237 -105.302 -187.238 -86.4091 GPRESSURE: 7790000 -60.5862 62.9713 -173.86 43.0748 77.9952 -186.361 -169.263 -155.22 -40.0671 PRESSAVG: 7790000 3.42554 6.97587 4.13689 6.97591 -0.990826 -25.9752 4.1369 -25.9752 21.8513 GPRESSAVG: 7790000 3.56723 7.2005 4.69051 7.23198 -0.860671 -25.7139 4.39193 -25.8171 21.8193 TIMING: 7790000 CPU: 20258.2, 0.00258435/step Wall: 20258.2, 0.00258435/step, 1.58651 hours remaining, 212.781250 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: 7790000 604.2065 1795.7739 1740.0847 96.6094 -212804.6017 18358.6918 0.0000 0.0000 34523.5241 -155685.7112 299.4059 -190209.2354 -155588.2347 298.8479 -36.2049 -7.5527 560954.4502 8.0954 8.1753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7790000 WRITING VELOCITIES TO RESTART FILE AT STEP 7790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7791000 -14.841 137.067 21.7377 137.067 -155.011 -32.5052 21.7375 -32.5037 18.2524 GPRESSURE: 7791000 16.6763 63.7485 16.2481 166.207 -170.694 -87.7754 8.64733 -33.0219 106.9 PRESSAVG: 7791000 43.0621 -1.18188 29.4373 -1.18191 7.7714 -31.7839 29.4373 -31.7839 -40.6479 GPRESSAVG: 7791000 42.9581 -1.09197 28.9229 -1.35895 7.89781 -31.7677 29.336 -32.0751 -40.5833 TIMING: 7791000 CPU: 20260.8, 0.00257721/step Wall: 20260.8, 0.00257721/step, 1.5814 hours remaining, 212.781250 MB of memory in use. ENERGY: 7791000 589.8559 1791.1397 1732.2281 97.8491 -212107.5063 18224.6758 0.0000 0.0000 34549.3255 -155122.4322 299.6297 -189671.7577 -155021.4603 299.1048 -50.5333 -15.7060 565144.8932 3.3952 3.4242 PRESSURE: 7792000 -166.044 61.9714 50.7928 61.9718 -223.137 -33.5304 50.7922 -33.5299 -214.296 GPRESSURE: 7792000 -126.602 32.4389 13.3811 120.288 -200.817 -89.6937 72.1405 35.0916 -175.599 PRESSAVG: 7792000 19.7114 29.626 -15.528 29.626 -1.93063 -2.8093 -15.528 -2.80933 -26.3251 GPRESSAVG: 7792000 19.8554 29.261 -15.6577 29.4944 -2.33579 -2.74965 -15.5343 -2.57771 -26.3836 TIMING: 7792000 CPU: 20263.4, 0.00256577/step Wall: 20263.4, 0.00256577/step, 1.57367 hours remaining, 212.781250 MB of memory in use. ENERGY: 7792000 568.5244 1741.3953 1729.0058 95.0634 -212128.4595 17984.4800 0.0000 0.0000 34136.8134 -155873.1772 296.0521 -190009.9906 -155782.4822 298.4840 -201.1589 -167.6725 562981.3473 -2.8481 -2.9547 LDB: ============= START OF LOAD BALANCING ============== 20267.4 LDB: ============== END OF LOAD BALANCING =============== 20267.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20267.4 LDB: ============= START OF LOAD BALANCING ============== 20267.7 LDB: Largest compute 5842 load 0.026403 is 22.2% of average load 0.119075 LDB: Average compute 0.001345 is 1.1% of average load 0.119075 LDB: TIME 20267.7 LOAD: AVG 0.119075 MAX 0.162463 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 20267.7 LOAD: AVG 0.119075 MAX 0.162463 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.664 MB LDB: TIME 20267.7 LOAD: AVG 0.119075 MAX 0.162463 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20267.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20267.7 PRESSURE: 7793000 206.136 2.91589 40.2053 2.91611 184.606 26.408 40.2043 26.4078 -216.044 GPRESSURE: 7793000 253.204 34.5139 62.4162 -5.08695 231.657 22.2337 40.8904 42.572 -216.164 PRESSAVG: 7793000 -5.72392 -23.1288 13.0887 -23.1288 18.2782 -15.6853 13.0887 -15.6853 2.68481 GPRESSAVG: 7793000 -6.01359 -22.8921 13.1819 -22.9631 18.5943 -15.7465 13.4725 -15.3155 2.57856 TIMING: 7793000 CPU: 20266, 0.00258327/step Wall: 20266, 0.00258327/step, 1.58369 hours remaining, 211.355469 MB of memory in use. ENERGY: 7793000 547.3624 1776.0324 1728.3501 96.3683 -212650.0203 18303.6422 0.0000 0.0000 34292.8772 -155905.3878 297.4056 -190198.2650 -155811.8081 297.4586 58.2325 89.5657 562230.9049 5.0797 5.0531 PRESSURE: 7794000 -443.972 46.4793 -32.1569 46.479 -285.402 44.5574 -32.1564 44.5561 97.2747 GPRESSURE: 7794000 -415.477 24.3218 -75.4745 0.989084 -194.249 40.6774 -10.9831 66.2794 80.3438 PRESSAVG: 7794000 5.16596 -5.97875 10.4834 -5.97874 34.3466 -9.07557 10.4834 -9.07555 -39.0864 GPRESSAVG: 7794000 5.41256 -6.19065 9.90377 -6.23748 34.1957 -9.08021 9.78381 -9.24707 -39.0455 TIMING: 7794000 CPU: 20268.5, 0.00257566/step Wall: 20268.5, 0.00257566/step, 1.57831 hours remaining, 211.425781 MB of memory in use. ENERGY: 7794000 577.3479 1784.6736 1750.1306 99.1292 -212508.9496 18080.1133 0.0000 0.0000 34322.1209 -155895.4341 297.6592 -190217.5550 -155802.3902 297.3398 -210.6998 -176.4609 561713.4659 0.1421 0.1876 PRESSURE: 7795000 -101.582 -75.4353 -192.678 -75.4361 194.701 -106.422 -192.679 -106.424 -225.814 GPRESSURE: 7795000 -53.672 -102.815 -184.933 -156.69 201.968 -151.148 -183.79 -50.619 -193.928 PRESSAVG: 7795000 -27.8251 -3.89949 -10.8007 -3.89948 17.8418 3.20819 -10.8007 3.20819 6.0568 GPRESSAVG: 7795000 -27.922 -3.27751 -10.319 -4.3504 17.8127 3.39046 -10.7668 3.04755 6.2533 TIMING: 7795000 CPU: 20271.1, 0.00258421/step Wall: 20271.1, 0.00258421/step, 1.58283 hours remaining, 211.425781 MB of memory in use. ENERGY: 7795000 608.2184 1825.2869 1723.8923 104.7409 -212730.4056 18383.5115 0.0000 0.0000 34230.4320 -155854.3238 296.8641 -190084.7558 -155759.2254 298.1741 -44.2318 -15.2108 561954.3089 -1.3088 -1.2853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7795000 WRITING COORDINATES TO DCD FILE MD.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: 7796000 -26.7655 -20.547 -165.675 -20.5477 -30.7507 271.017 -165.676 271.017 -175.666 GPRESSURE: 7796000 5.81968 27.1013 -134.776 -12.0858 29.4392 223.144 -196.428 220.604 -165.614 PRESSAVG: 7796000 -10.1518 -14.1522 -1.88107 -14.1522 1.47328 3.7236 -1.881 3.72358 16.6805 GPRESSAVG: 7796000 -10.5932 -14.2711 -1.68707 -14.3176 1.6003 3.42441 -2.50137 3.47838 16.8521 TIMING: 7796000 CPU: 20273.8, 0.00264327/step Wall: 20273.8, 0.00264327/step, 1.61827 hours remaining, 211.425781 MB of memory in use. ENERGY: 7796000 591.5874 1715.4570 1740.0454 98.4143 -212213.1940 18258.0931 0.0000 0.0000 34377.8473 -155431.7495 298.1425 -189809.5967 -155331.4798 298.4371 -77.7275 -43.4517 562015.6227 2.6673 2.6197 LDB: ============= START OF LOAD BALANCING ============== 20277.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20277.8 LDB: =============== DONE WITH MIGRATION ================ 20277.8 LDB: ============= START OF LOAD BALANCING ============== 20278.1 LDB: Largest compute 5841 load 0.027598 is 23.2% of average load 0.119152 LDB: Average compute 0.001349 is 1.1% of average load 0.119152 LDB: TIME 20278.1 LOAD: AVG 0.119152 MAX 0.164797 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.418 MB LDB: TIME 20278.1 LOAD: AVG 0.119152 MAX 0.164797 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.621 MB LDB: TIME 20278.1 LOAD: AVG 0.119152 MAX 0.164797 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20278.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20278.1 PRESSURE: 7797000 -116.913 29.2859 -61.1196 29.2858 72.8001 93.7241 -61.1197 93.7226 -99.8498 GPRESSURE: 7797000 -5.38471 -33.8116 -40.2785 -8.54159 58.5846 50.3367 -114.578 60.6563 -89.8037 PRESSAVG: 7797000 -31.5016 -26.8145 4.07069 -26.8145 11.9867 -3.57337 4.07063 -3.57331 5.15088 GPRESSAVG: 7797000 -31.3018 -27.353 3.80592 -26.1253 12.0581 -3.70475 4.87618 -3.22881 4.87923 TIMING: 7797000 CPU: 20276.4, 0.0026061/step Wall: 20276.4, 0.0026061/step, 1.59479 hours remaining, 211.414062 MB of memory in use. ENERGY: 7797000 622.3278 1801.9216 1748.9453 97.4789 -212596.7524 18344.8992 0.0000 0.0000 34519.1789 -155462.0006 299.3682 -189981.1795 -155382.5395 299.2944 -47.9875 -12.2013 562242.6108 -4.7880 -4.7881 PRESSURE: 7798000 -7.39102 -14.1921 134.373 -14.1919 -230.782 59.2327 134.373 59.2321 67.2903 GPRESSURE: 7798000 32.4761 16.3602 164.375 -70.0019 -235.762 76.7735 114.935 16.2976 132.255 PRESSAVG: 7798000 33.8928 -19.7967 -17.3814 -19.7968 -14.5188 -7.10578 -17.3814 -7.10577 -6.77752 GPRESSAVG: 7798000 34.2189 -19.1615 -17.0685 -20.5332 -14.5781 -7.42159 -18.1732 -7.1268 -6.90366 TIMING: 7798000 CPU: 20279, 0.00257436/step Wall: 20279, 0.00257436/step, 1.57465 hours remaining, 211.484375 MB of memory in use. ENERGY: 7798000 601.6816 1825.7060 1735.1809 99.2141 -212033.7314 18051.4892 0.0000 0.0000 34715.9420 -155004.5176 301.0747 -189720.4595 -154910.2778 299.5520 -56.9608 -23.6768 562266.8070 4.1988 4.2457 PRESSURE: 7799000 -408.091 -30.8942 135.243 -30.8944 -157.346 -221.885 135.244 -221.887 -227.916 GPRESSURE: 7799000 -339.553 -41.1067 77.5368 -77.058 -175.356 -209.647 161.453 -191.624 -182.926 PRESSAVG: 7799000 12.1038 -5.79999 5.37989 -5.80002 -1.04865 -16.2061 5.3799 -16.2061 7.14685 GPRESSAVG: 7799000 12.2174 -6.39275 5.08678 -5.38686 -1.20786 -15.3711 6.0899 -16.3036 7.44285 TIMING: 7799000 CPU: 20281.5, 0.00256801/step Wall: 20281.5, 0.00256801/step, 1.57005 hours remaining, 211.484375 MB of memory in use. ENERGY: 7799000 623.5240 1796.2630 1718.0496 102.7163 -211971.6478 17979.5133 0.0000 0.0000 34531.0314 -155220.5502 299.4710 -189751.5816 -155128.3191 299.9751 -264.4509 -232.6119 562729.0105 6.0673 6.1508 PRESSURE: 7800000 -69.2488 -226.428 51.0514 -226.427 -157.506 -58.4382 51.0515 -58.4388 114.663 GPRESSURE: 7800000 -33.3911 -214.339 61.7954 -218.553 -119.577 -20.5062 -5.7888 16.2785 136.64 PRESSAVG: 7800000 -12.1848 8.33468 -16.024 8.33472 -16.9502 -27.9623 -16.0239 -27.9623 52.7498 GPRESSAVG: 7800000 -12.1498 8.44438 -16.0666 8.26172 -16.7072 -28.2677 -16.0807 -27.7806 52.6079 TIMING: 7800000 CPU: 20284.1, 0.00257219/step Wall: 20284.1, 0.00257219/step, 1.57189 hours remaining, 211.484375 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: 7800000 623.2928 1742.5313 1735.2939 97.8087 -212200.1087 18257.7330 0.0000 0.0000 34654.3559 -155089.0930 300.5405 -189743.4489 -154998.1177 300.2692 -37.3639 -5.4428 562409.9131 7.8716 7.9169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7800000 WRITING COORDINATES TO DCD FILE MD.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 ============== 20288.2 LDB: ============== END OF LOAD BALANCING =============== 20288.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20288.2 LDB: ============= START OF LOAD BALANCING ============== 20288.4 LDB: Largest compute 5841 load 0.026894 is 22.6% of average load 0.119164 LDB: Average compute 0.001348 is 1.1% of average load 0.119164 LDB: TIME 20288.4 LOAD: AVG 0.119164 MAX 0.164076 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.562 MB LDB: TIME 20288.4 LOAD: AVG 0.119164 MAX 0.164076 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.766 MB LDB: TIME 20288.4 LOAD: AVG 0.119164 MAX 0.164076 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.766 MB LDB: ============== END OF LOAD BALANCING =============== 20288.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20288.4 PRESSURE: 7801000 105.717 -98.4283 -138.201 -98.4285 -51.6852 133.676 -138.202 133.676 27.2611 GPRESSURE: 7801000 78.3664 -36.0117 -131.147 -146.963 9.51144 143.416 -70.2364 26.5713 90.6582 PRESSAVG: 7801000 11.9906 -1.89895 -17.6319 -1.8989 15.6239 -31.3758 -17.6319 -31.3758 -11.5618 GPRESSAVG: 7801000 11.8492 -1.68596 -17.7023 -2.10195 15.4683 -31.6254 -17.7944 -31.6474 -11.2309 TIMING: 7801000 CPU: 20286.7, 0.00261464/step Wall: 20286.7, 0.00261464/step, 1.59711 hours remaining, 211.097656 MB of memory in use. ENERGY: 7801000 606.9193 1757.3893 1769.1760 99.0161 -211990.1357 18193.7051 0.0000 0.0000 34430.9236 -155133.0062 298.6028 -189563.9299 -155042.9458 299.3769 27.0975 59.5120 562763.7708 5.3509 5.3622 PRESSURE: 7802000 -244.735 -81.2513 25.9158 -81.2517 -29.6927 29.9763 25.9164 29.9765 -64.3095 GPRESSURE: 7802000 -228.875 2.96307 -21.8743 -57.8827 -51.5155 -37.9501 81.2622 5.27844 40.9104 PRESSAVG: 7802000 14.402 5.80458 -25.5345 5.80459 -7.61976 -15.943 -25.5345 -15.943 2.84917 GPRESSAVG: 7802000 14.4074 5.63151 -24.9898 6.07927 -7.70878 -15.9309 -25.6723 -15.6298 2.7147 TIMING: 7802000 CPU: 20289.3, 0.00256737/step Wall: 20289.3, 0.00256737/step, 1.56752 hours remaining, 211.097656 MB of memory in use. ENERGY: 7802000 582.4217 1773.0187 1733.4023 101.0653 -212190.6847 18038.1089 0.0000 0.0000 34779.2017 -155183.4661 301.6233 -189962.6679 -155088.5616 300.0018 -112.9126 -79.8266 561667.3732 3.2105 3.1378 PRESSURE: 7803000 -48.1195 -17.458 18.3269 -17.4566 41.4991 87.895 18.3271 87.8945 139.199 GPRESSURE: 7803000 7.98558 55.3218 130.877 -71.8019 77.9741 46.5407 -46.2679 105.66 153.542 PRESSAVG: 7803000 -40.2085 2.07785 -12.5108 2.0779 25.9676 7.11357 -12.5108 7.11358 20.092 GPRESSAVG: 7803000 -39.7545 2.25331 -13.3083 2.16041 26.1395 7.34675 -12.1144 6.5328 19.6943 TIMING: 7803000 CPU: 20291.8, 0.00256146/step Wall: 20291.8, 0.00256146/step, 1.5632 hours remaining, 211.097656 MB of memory in use. ENERGY: 7803000 609.6089 1771.4262 1747.9661 97.5453 -212421.2495 18437.3696 0.0000 0.0000 34410.9088 -155346.4246 298.4292 -189757.3335 -155256.4483 299.7145 44.1929 79.8339 561792.9448 1.9504 2.0264 PRESSURE: 7804000 -196.814 66.8305 89.0464 66.8313 -488.832 11.9941 89.0453 11.9952 -226.931 GPRESSURE: 7804000 -166.489 118.554 130.198 -4.0207 -434.825 -7.9535 20.9598 -28.9885 -203.4 PRESSAVG: 7804000 33.3205 -2.59942 -14.5566 -2.59942 5.82561 13.3513 -14.5567 13.3513 -30.9315 GPRESSAVG: 7804000 33.1734 -2.48731 -15.0133 -3.11985 5.51738 13.3218 -14.7948 14.1484 -30.6669 TIMING: 7804000 CPU: 20294.4, 0.00256386/step Wall: 20294.4, 0.00256386/step, 1.56395 hours remaining, 211.097656 MB of memory in use. ENERGY: 7804000 623.0133 1771.1390 1722.6798 103.6289 -211919.0001 17888.7277 0.0000 0.0000 34377.6078 -155432.2036 298.1404 -189809.8114 -155340.9871 299.2213 -304.1924 -268.2380 563281.4369 2.7382 2.6746 LDB: ============= START OF LOAD BALANCING ============== 20298.4 LDB: ============== END OF LOAD BALANCING =============== 20298.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20298.4 LDB: ============= START OF LOAD BALANCING ============== 20298.7 LDB: Largest compute 5841 load 0.026295 is 22.1% of average load 0.119181 LDB: Average compute 0.001347 is 1.1% of average load 0.119181 LDB: TIME 20298.7 LOAD: AVG 0.119181 MAX 0.161704 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.387 MB LDB: TIME 20298.7 LOAD: AVG 0.119181 MAX 0.161704 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.461 MB LDB: TIME 20298.7 LOAD: AVG 0.119181 MAX 0.161704 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20298.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20298.7 PRESSURE: 7805000 -53.4885 -61.485 -35.2218 -61.4842 -164.517 -123.233 -35.2218 -123.235 -3.27715 GPRESSURE: 7805000 -24.4266 -110.821 -9.5021 -61.8398 -162.029 -158.261 -1.20047 -39.6704 69.951 PRESSAVG: 7805000 9.98417 -30.9146 -3.61785 -30.9146 -18.1701 -9.19281 -3.61788 -9.19277 1.9976 GPRESSAVG: 7805000 9.86599 -30.9268 -3.04604 -30.6141 -18.2701 -9.35399 -3.5213 -9.36728 1.95528 TIMING: 7805000 CPU: 20297, 0.00258224/step Wall: 20297, 0.00258224/step, 1.57445 hours remaining, 210.847656 MB of memory in use. ENERGY: 7805000 580.9156 1749.7334 1726.2368 98.2346 -212134.7310 18121.0380 0.0000 0.0000 34401.9151 -155456.6575 298.3512 -189858.5726 -155367.5773 299.3067 -73.7608 -38.8348 562178.0339 -2.0628 -2.1496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7805000 WRITING COORDINATES TO DCD FILE MD.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 8.61204 -24.9821 -12.4226 -24.9823 -47.7063 26.4144 -12.4247 26.4151 156.248 GPRESSURE: 7806000 50.2537 -12.7566 -23.794 -44.4647 -50.9494 5.12101 -32.6992 5.82495 212.446 PRESSAVG: 7806000 -0.645246 10.2445 -8.27805 10.2444 -22.7399 -12.6482 -8.27809 -12.6483 30.4568 GPRESSAVG: 7806000 -1.01241 10.4287 -8.39484 10.1928 -22.3812 -12.4991 -8.29383 -12.8267 30.2735 TIMING: 7806000 CPU: 20299.6, 0.00259858/step Wall: 20299.6, 0.00259858/step, 1.58369 hours remaining, 210.847656 MB of memory in use. ENERGY: 7806000 580.0741 1772.0645 1717.1624 102.0535 -212047.3800 18234.2906 0.0000 0.0000 34703.5029 -154938.2320 300.9668 -189641.7349 -154851.9970 299.5713 39.0514 70.5835 562790.4505 2.3572 2.2933 PRESSURE: 7807000 -41.9639 -105.004 -21.2397 -105.005 -138.862 -5.47641 -21.2409 -5.47713 -288.58 GPRESSURE: 7807000 -26.4503 -91.1029 26.0913 -169.193 -92.0882 56.5732 -42.4993 20.8923 -257.474 PRESSAVG: 7807000 42.6437 0.343652 10.495 0.343649 -38.6947 -5.14846 10.495 -5.14845 -5.25524 GPRESSAVG: 7807000 42.7035 -0.0485883 10.5861 0.354901 -38.565 -4.67847 10.6449 -5.1533 -5.33402 TIMING: 7807000 CPU: 20302.2, 0.00257377/step Wall: 20302.2, 0.00257377/step, 1.56785 hours remaining, 210.847656 MB of memory in use. ENERGY: 7807000 644.9158 1724.5471 1784.6185 96.0341 -211850.1804 18023.3800 0.0000 0.0000 34553.4182 -155023.2666 299.6652 -189576.6848 -154930.9825 300.4031 -156.4684 -125.3375 561390.2015 -0.4354 -0.3985 PRESSURE: 7808000 77.4236 -14.5651 23.063 -14.5658 169.52 56.7967 23.0638 56.7953 -177.476 GPRESSURE: 7808000 82.0211 -3.34892 -38.1398 23.415 230.248 19.3264 -12.1265 85.1433 -142.545 PRESSAVG: 7808000 -13.9423 -8.70613 10.8978 -8.70613 -1.54201 14.6588 10.8978 14.6588 24.5059 GPRESSAVG: 7808000 -13.8387 -8.82044 11.0699 -8.05075 -1.75587 14.3849 10.8658 14.6179 24.6949 TIMING: 7808000 CPU: 20304.7, 0.00257095/step Wall: 20304.7, 0.00257095/step, 1.56542 hours remaining, 210.847656 MB of memory in use. ENERGY: 7808000 611.1569 1778.6472 1756.3052 103.6229 -212305.5130 18254.4589 0.0000 0.0000 34494.5454 -155306.7766 299.1546 -189801.3220 -155217.3981 300.0476 23.1558 56.5746 562288.9819 3.0072 3.0335 LDB: ============= START OF LOAD BALANCING ============== 20308.8 LDB: ============== END OF LOAD BALANCING =============== 20308.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20308.8 LDB: ============= START OF LOAD BALANCING ============== 20309 LDB: Largest compute 5841 load 0.025079 is 21.1% of average load 0.119107 LDB: Average compute 0.001345 is 1.1% of average load 0.119107 LDB: TIME 20309 LOAD: AVG 0.119107 MAX 0.163038 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 20309 LOAD: AVG 0.119107 MAX 0.163038 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 20309 LOAD: AVG 0.119107 MAX 0.163038 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 20309 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20309 PRESSURE: 7809000 71.6425 23.6048 -121.494 23.6045 -16.2805 -65.6437 -121.492 -65.6434 -110.318 GPRESSURE: 7809000 55.8775 63.4179 -124.434 -3.11965 72.766 -70.9804 -150.765 -0.00746893 -87.7579 PRESSAVG: 7809000 -23.3964 23.4157 12.9927 23.4157 9.66012 -1.06041 12.9926 -1.06039 25.6012 GPRESSAVG: 7809000 -23.3941 23.5231 13.7233 23.1931 9.78888 -1.32609 12.8881 -0.622438 25.6915 TIMING: 7809000 CPU: 20307.3, 0.00258544/step Wall: 20307.3, 0.00258544/step, 1.57353 hours remaining, 211.042969 MB of memory in use. ENERGY: 7809000 611.0639 1806.3536 1759.7501 100.8534 -212453.9121 18329.2259 0.0000 0.0000 34752.6553 -155094.0099 301.3930 -189846.6652 -154997.2246 298.8966 -18.3186 13.6286 561864.9118 3.9550 4.0287 PRESSURE: 7810000 -153.026 -26.6674 -26.2064 -26.6684 -310.784 -5.03646 -26.2066 -5.03621 -97.6231 GPRESSURE: 7810000 -177.894 -6.01345 -54.9866 -121.131 -247.119 76.2887 29.724 13.5998 -41.2477 PRESSAVG: 7810000 -41.7907 18.5582 -22.0667 18.5582 -28.8489 4.95923 -22.0667 4.95922 60.7266 GPRESSAVG: 7810000 -41.5836 18.437 -22.9302 18.6102 -28.8196 5.31045 -22.014 4.82725 60.597 TIMING: 7810000 CPU: 20309.9, 0.00257204/step Wall: 20309.9, 0.00257204/step, 1.56466 hours remaining, 211.113281 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: 7810000 635.0961 1780.6250 1744.4265 114.8995 -212006.1743 17975.4035 0.0000 0.0000 34503.3636 -155252.3600 299.2311 -189755.7236 -155160.8094 300.3817 -187.1443 -155.4202 562107.1289 -3.3044 -3.2687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7810000 WRITING COORDINATES TO DCD FILE MD.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 -20.8501 147.259 12.4862 147.259 -23.2576 -38.3697 12.4863 -38.3687 22.0442 GPRESSURE: 7811000 30.4174 160.807 119.594 70.4616 28.8932 65.4651 -45.2815 -99.2061 20.1409 PRESSAVG: 7811000 12.3612 28.4043 16.2847 28.4042 -19.4789 21.1534 16.2847 21.1533 21.3008 GPRESSAVG: 7811000 12.3671 28.7111 16.4772 28.2005 -19.4712 21.2327 16.4581 20.9111 21.3944 TIMING: 7811000 CPU: 20312.5, 0.00263239/step Wall: 20312.5, 0.00263239/step, 1.60064 hours remaining, 211.238281 MB of memory in use. ENERGY: 7811000 608.0946 1782.2953 1758.0922 100.0163 -212315.0439 18123.8924 0.0000 0.0000 34709.6220 -155233.0312 301.0198 -189942.6532 -155138.4984 299.6351 -7.3545 26.4838 560924.0845 4.7277 4.7634 PRESSURE: 7812000 -1.32948 -20.9988 252.674 -20.9985 -222.006 66.0367 252.674 66.036 12.3573 GPRESSURE: 7812000 40.573 -23.1799 263.477 -15.3543 -171.095 32.7504 199.577 90.6264 26.831 PRESSAVG: 7812000 34.2141 3.29842 -21.7518 3.29839 3.26226 -13.1604 -21.7518 -13.1604 -19.3788 GPRESSAVG: 7812000 34.1596 3.09577 -21.6401 2.89037 3.26411 -13.5788 -22.2158 -13.2165 -19.413 TIMING: 7812000 CPU: 20315.1, 0.00256911/step Wall: 20315.1, 0.00256911/step, 1.56145 hours remaining, 211.238281 MB of memory in use. ENERGY: 7812000 624.6296 1743.4482 1734.9858 96.4549 -212421.2003 18217.2154 0.0000 0.0000 34491.2910 -155513.1754 299.1264 -190004.4664 -155424.2380 299.4830 -70.3260 -34.5637 561071.5806 6.0325 6.0036 LDB: ============= START OF LOAD BALANCING ============== 20319.1 LDB: ============== END OF LOAD BALANCING =============== 20319.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20319.1 LDB: ============= START OF LOAD BALANCING ============== 20319.4 LDB: Largest compute 5841 load 0.026905 is 22.6% of average load 0.119124 LDB: Average compute 0.001342 is 1.1% of average load 0.119124 LDB: TIME 20319.4 LOAD: AVG 0.119124 MAX 0.161405 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.578 MB LDB: TIME 20319.4 LOAD: AVG 0.119124 MAX 0.161405 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.781 MB LDB: TIME 20319.4 LOAD: AVG 0.119124 MAX 0.161405 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20319.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20319.4 PRESSURE: 7813000 -226.958 -132.479 59.8912 -132.478 45.0804 -151.401 59.8925 -151.402 148.66 GPRESSURE: 7813000 -167.594 -116.496 67.6294 -137.505 52.2734 -75.389 110.356 -119.335 182.113 PRESSAVG: 7813000 -0.236331 14.9332 -6.28459 14.9332 17.8478 -2.71877 -6.28457 -2.71875 -21.3717 GPRESSAVG: 7813000 -0.217869 14.8868 -6.20016 15.2818 17.8882 -2.20481 -6.09033 -2.48286 -21.3838 TIMING: 7813000 CPU: 20317.7, 0.00258801/step Wall: 20317.7, 0.00258801/step, 1.57221 hours remaining, 213.355469 MB of memory in use. ENERGY: 7813000 592.3225 1756.0895 1737.6317 101.0240 -212395.0132 18049.5819 0.0000 0.0000 34401.0222 -155757.3414 298.3435 -190158.3637 -155657.8889 298.4331 -11.0725 22.2639 559761.6562 -1.2534 -1.2378 PRESSURE: 7814000 -9.09204 25.6686 21.1951 25.669 192.853 10.5413 21.1948 10.5416 -274.188 GPRESSURE: 7814000 -27.4828 -77.8263 41.1042 1.59477 207.626 27.1828 -15.2193 -12.117 -173.213 PRESSAVG: 7814000 -18.5097 -21.3963 17.2829 -21.3963 2.04209 -5.6296 17.2829 -5.62961 27.7327 GPRESSAVG: 7814000 -18.4957 -21.4794 17.0395 -21.4336 1.98016 -5.88621 17.4361 -5.9024 27.7326 TIMING: 7814000 CPU: 20320.2, 0.00257387/step Wall: 20320.2, 0.00257387/step, 1.56291 hours remaining, 213.496094 MB of memory in use. ENERGY: 7814000 622.6836 1811.8099 1739.8502 102.6631 -212498.8641 18128.2221 0.0000 0.0000 34307.6996 -155785.9357 297.5342 -190093.6353 -155688.6452 298.3416 -30.1422 2.3100 559295.3540 3.7550 3.7390 PRESSURE: 7815000 -437.26 -28.5628 -152.293 -28.5619 -19.7977 -17.9309 -152.292 -17.9311 -223.906 GPRESSURE: 7815000 -354.913 22.4705 -146.588 -24.4692 -37.4206 18.953 -156.707 -89.2872 -191.325 PRESSAVG: 7815000 -13.0538 6.2494 10.1757 6.24941 -1.15374 20.3402 10.1757 20.3403 0.643541 GPRESSAVG: 7815000 -12.9438 6.52804 9.57913 6.19637 -1.11857 20.0633 10.6197 20.6395 0.545253 TIMING: 7815000 CPU: 20322.8, 0.00257823/step Wall: 20322.8, 0.00257823/step, 1.56484 hours remaining, 213.496094 MB of memory in use. ENERGY: 7815000 656.0274 1768.8207 1736.1553 95.9978 -212336.4177 17898.9818 0.0000 0.0000 34368.8596 -155811.5751 298.0646 -190180.4347 -155723.7771 298.0112 -226.9880 -194.5527 560505.2498 -4.5213 -4.5057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7815000 WRITING COORDINATES TO DCD FILE MD.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 -74.1309 -180.777 51.5883 -180.777 -108.266 184.97 51.589 184.97 -228.322 GPRESSURE: 7816000 -53.1117 -179.631 -8.90157 -160.704 -87.2732 68.5585 57.8913 226.154 -168.479 PRESSAVG: 7816000 -39.3095 29.2394 -8.5869 29.2394 44.8143 -48.8634 -8.58685 -48.8634 -11.6238 GPRESSAVG: 7816000 -39.2233 28.8925 -7.90342 29.1047 44.762 -48.7988 -8.91347 -49.3786 -11.8873 TIMING: 7816000 CPU: 20325.4, 0.00261052/step Wall: 20325.4, 0.00261052/step, 1.58371 hours remaining, 213.496094 MB of memory in use. ENERGY: 7816000 657.0039 1775.8084 1720.2112 100.5261 -212633.5937 18171.4879 0.0000 0.0000 34313.7271 -155894.8291 297.5864 -190208.5562 -155803.1609 297.9953 -136.9063 -102.9547 561136.1731 -2.0397 -2.1162 LDB: ============= START OF LOAD BALANCING ============== 20329.5 LDB: ============== END OF LOAD BALANCING =============== 20329.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20329.5 LDB: ============= START OF LOAD BALANCING ============== 20329.7 LDB: Largest compute 5842 load 0.026898 is 22.6% of average load 0.119088 LDB: Average compute 0.001354 is 1.1% of average load 0.119088 LDB: TIME 20329.7 LOAD: AVG 0.119088 MAX 0.163044 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.328 MB LDB: TIME 20329.7 LOAD: AVG 0.119088 MAX 0.163044 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 20329.7 LOAD: AVG 0.119088 MAX 0.163044 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20329.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20329.7 PRESSURE: 7817000 -193.752 79.0457 22.1198 79.0461 -70.3628 -121.292 22.1196 -121.293 -130.081 GPRESSURE: 7817000 -133.996 45.1456 84.2261 7.95599 -85.6448 -65.9629 -19.9646 -61.9889 -83.4766 PRESSAVG: 7817000 -18.122 -20.0043 -17.2016 -20.0043 -1.38698 -8.95327 -17.2016 -8.95324 21.8843 GPRESSAVG: 7817000 -17.943 -20.2322 -17.1428 -19.6395 -1.46787 -9.35976 -17.2361 -8.67874 21.911 TIMING: 7817000 CPU: 20328, 0.0025947/step Wall: 20328, 0.0025947/step, 1.57339 hours remaining, 211.804688 MB of memory in use. ENERGY: 7817000 629.7667 1775.2705 1715.1095 99.5132 -212589.8803 18253.6998 0.0000 0.0000 34497.2137 -155619.3070 299.1777 -190116.5206 -155528.5762 298.3668 -131.3987 -101.0393 561611.5539 0.7918 0.8334 PRESSURE: 7818000 -13.3864 19.4794 161.941 19.4787 -134.842 -13.8089 161.941 -13.8103 11.0092 GPRESSURE: 7818000 -32.0858 79.1521 218.047 24.5383 -53.2863 7.16332 122.921 -23.0772 52.3292 PRESSAVG: 7818000 -16.8071 0.67179 21.9836 0.671798 -39.5133 -20.9933 21.9836 -20.9934 44.0428 GPRESSAVG: 7818000 -17.1865 0.680061 21.7855 0.887652 -39.2685 -21.0133 22.0793 -20.7454 44.1074 TIMING: 7818000 CPU: 20330.6, 0.00256974/step Wall: 20330.6, 0.00256974/step, 1.55755 hours remaining, 211.804688 MB of memory in use. ENERGY: 7818000 591.7835 1839.0972 1736.3930 102.3587 -212278.3928 18169.1065 0.0000 0.0000 34414.2746 -155425.3793 298.4584 -189839.6539 -155330.6936 298.8706 -45.7397 -11.0143 562684.1118 -4.0925 -4.1159 PRESSURE: 7819000 112.329 -107.344 -43.6385 -107.344 -31.9293 -197.177 -43.6392 -197.176 283.048 GPRESSURE: 7819000 132.313 -98.5715 -14.351 -161.314 -39.6882 -136.24 -34.9106 -192.435 376.252 PRESSAVG: 7819000 -37.5216 10.904 -10.7544 10.904 -5.15279 9.21578 -10.7544 9.21573 48.7597 GPRESSAVG: 7819000 -37.4905 11.1538 -10.8827 10.6832 -5.37101 9.13455 -10.7693 9.30503 48.889 TIMING: 7819000 CPU: 20333.2, 0.00257206/step Wall: 20333.2, 0.00257206/step, 1.55824 hours remaining, 211.804688 MB of memory in use. ENERGY: 7819000 602.5216 1696.6918 1770.8016 95.6605 -212371.6082 18343.0342 0.0000 0.0000 34405.8513 -155457.0472 298.3854 -189862.8985 -155369.6176 298.9732 121.1492 156.2922 561889.2619 2.0284 2.0092 PRESSURE: 7820000 -87.7891 -85.9001 -79.6218 -85.8995 118.431 32.0595 -79.6216 32.059 -37.5438 GPRESSURE: 7820000 -41.7365 -147.623 -119.611 -43.7526 139.791 11.0475 -10.3923 58.2884 -9.45323 PRESSAVG: 7820000 -2.62467 3.4704 -12.4638 3.47043 22.3014 9.98702 -12.4638 9.98703 2.52357 GPRESSAVG: 7820000 -2.57535 3.86707 -12.2989 2.86669 22.4691 9.99087 -12.8975 9.47673 2.42317 TIMING: 7820000 CPU: 20335.7, 0.00257098/step Wall: 20335.7, 0.00257098/step, 1.55687 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: 7820000 588.7293 1750.2887 1723.5018 109.5948 -212363.0153 18297.0392 0.0000 0.0000 34441.7723 -155452.0894 298.6969 -189893.8617 -155358.4086 298.7223 -2.3005 29.5338 562926.7591 7.4001 7.4390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7820000 WRITING COORDINATES TO DCD FILE MD.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 ============== 20339.8 LDB: ============== END OF LOAD BALANCING =============== 20339.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20339.8 LDB: ============= START OF LOAD BALANCING ============== 20340.1 LDB: Largest compute 5841 load 0.026566 is 22.3% of average load 0.119110 LDB: Average compute 0.001350 is 1.1% of average load 0.119110 LDB: TIME 20340.1 LOAD: AVG 0.11911 MAX 0.163905 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.832 MB LDB: TIME 20340.1 LOAD: AVG 0.11911 MAX 0.163905 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: TIME 20340.1 LOAD: AVG 0.11911 MAX 0.163905 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: ============== END OF LOAD BALANCING =============== 20340.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20340.1 PRESSURE: 7821000 -157.28 -21.1132 29.2958 -21.1127 -128.578 -33.7991 29.2963 -33.7993 -305.899 GPRESSURE: 7821000 -125.085 -86.4324 91.2916 -49.7601 -90.8316 -8.56682 57.9627 -31.5694 -274.782 PRESSAVG: 7821000 11.7198 -12.2065 -13.6803 -12.2065 -27.7179 -7.14583 -13.6803 -7.14577 6.80904 GPRESSAVG: 7821000 11.8112 -12.3875 -13.653 -12.3359 -27.7479 -6.88426 -13.2987 -6.99829 7.09003 TIMING: 7821000 CPU: 20338.3, 0.00260322/step Wall: 20338.3, 0.00260322/step, 1.57567 hours remaining, 211.925781 MB of memory in use. ENERGY: 7821000 578.3136 1737.1967 1713.6081 99.7059 -212092.2297 18161.9525 0.0000 0.0000 34247.7845 -155553.6684 297.0145 -189801.4530 -155460.7977 298.9058 -197.2523 -163.5661 564606.2515 -3.0630 -2.9489 PRESSURE: 7822000 -49.9223 -91.6937 33.3547 -91.694 88.6475 69.7026 33.3544 69.703 -229.231 GPRESSURE: 7822000 47.5101 -64.9976 35.7219 -61.1305 91.0983 98.8714 108.436 81.2091 -219.303 PRESSAVG: 7822000 -5.48396 -24.3551 26.1511 -24.3551 -17.0936 4.68656 26.1511 4.68657 22.7371 GPRESSAVG: 7822000 -5.23281 -24.7604 26.208 -23.8974 -17.2114 4.78974 26.2378 4.86736 22.7375 TIMING: 7822000 CPU: 20340.9, 0.0025744/step Wall: 20340.9, 0.0025744/step, 1.55751 hours remaining, 212.128906 MB of memory in use. ENERGY: 7822000 580.2181 1720.1031 1741.1383 100.8564 -212064.0704 18094.7722 0.0000 0.0000 34634.3429 -155192.6395 300.3670 -189826.9824 -155094.9467 299.1012 -63.5018 -26.8981 563031.0190 0.0532 0.0978 PRESSURE: 7823000 -297.053 -93.1335 -101.308 -93.1325 -252.276 -49.748 -101.306 -49.7488 -400.322 GPRESSURE: 7823000 -219.536 -64.5136 -17.3829 -43.2198 -262.55 -94.2116 -138.331 58.1362 -368.761 PRESSAVG: 7823000 18.4287 -0.768731 11.3558 -0.76874 5.23609 -18.9721 11.3559 -18.9721 -4.27368 GPRESSAVG: 7823000 18.4763 -0.498778 11.7149 -0.33277 5.18115 -19.0525 11.1872 -18.4711 -4.06839 TIMING: 7823000 CPU: 20343.5, 0.00257599/step Wall: 20343.5, 0.00257599/step, 1.55776 hours remaining, 212.128906 MB of memory in use. ENERGY: 7823000 650.1005 1819.2400 1717.5573 101.2556 -211689.3883 17911.8605 0.0000 0.0000 34287.8404 -155201.5340 297.3619 -189489.3744 -155097.4764 299.9138 -316.5504 -283.6156 563434.6518 6.4637 6.5297 PRESSURE: 7824000 -316.681 -83.08 18.5402 -83.079 -213.939 -57.2305 18.5393 -57.2304 -155.674 GPRESSURE: 7824000 -228.932 -43.0419 49.7356 -80.1748 -229.794 -76.4502 18.6564 1.29137 -121.432 PRESSAVG: 7824000 -14.792 10.8543 -22.744 10.8542 17.1982 10.1326 -22.744 10.1326 -13.1055 GPRESSAVG: 7824000 -14.8255 10.8864 -22.859 10.3339 17.1822 10.2135 -22.5598 9.61725 -12.6675 TIMING: 7824000 CPU: 20346.1, 0.00257499/step Wall: 20346.1, 0.00257499/step, 1.55644 hours remaining, 212.128906 MB of memory in use. ENERGY: 7824000 606.6715 1800.7192 1751.2761 99.5350 -212308.3526 18159.9589 0.0000 0.0000 34363.3203 -155526.8715 298.0165 -189890.1918 -155432.2770 299.1061 -228.7650 -193.3858 563521.1974 -3.5664 -3.4369 LDB: ============= START OF LOAD BALANCING ============== 20350.1 LDB: ============== END OF LOAD BALANCING =============== 20350.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20350.1 LDB: ============= START OF LOAD BALANCING ============== 20350.4 LDB: Largest compute 5842 load 0.027001 is 22.7% of average load 0.119182 LDB: Average compute 0.001352 is 1.1% of average load 0.119182 LDB: TIME 20350.4 LOAD: AVG 0.119182 MAX 0.164919 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 20350.4 LOAD: AVG 0.119182 MAX 0.164919 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: TIME 20350.4 LOAD: AVG 0.119182 MAX 0.164919 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20350.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20350.4 PRESSURE: 7825000 79.749 -84.4057 19.2795 -84.406 -116.603 5.02804 19.2781 5.03053 -14.7849 GPRESSURE: 7825000 89.5143 -118.847 42.5648 -12.3431 -119.733 -16.1185 -41.9698 26.8987 73.7138 PRESSAVG: 7825000 -16.6821 35.2296 11.1424 35.2296 18.8004 -22.6265 11.1424 -22.6265 -20.2464 GPRESSAVG: 7825000 -16.5594 34.8368 11.1232 35.367 19.0892 -22.3819 10.6482 -22.6257 -20.738 TIMING: 7825000 CPU: 20348.7, 0.00259664/step Wall: 20348.7, 0.00259664/step, 1.5688 hours remaining, 211.871094 MB of memory in use. ENERGY: 7825000 612.4400 1739.7016 1745.9909 97.0686 -212083.4402 18219.0029 0.0000 0.0000 34266.0188 -155403.2174 297.1727 -189669.2362 -155311.8301 298.2278 -17.2130 14.4982 563700.8518 -6.0427 -6.0694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7825000 WRITING COORDINATES TO DCD FILE MD.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 -194.717 -0.0683926 -3.65252 -0.067926 -278.654 165.864 -3.65273 165.863 -194.833 GPRESSURE: 7826000 -115.858 -34.9835 63.8823 4.03938 -244.723 121.505 -38.3037 207.93 -199.711 PRESSAVG: 7826000 49.1662 6.1101 11.9938 6.11007 -42.9763 10.9307 11.9938 10.9307 4.64298 GPRESSAVG: 7826000 49.6143 6.59749 11.3501 5.87579 -43.2315 10.3914 12.5276 10.9703 4.79642 TIMING: 7826000 CPU: 20351.3, 0.00264186/step Wall: 20351.3, 0.00264186/step, 1.59539 hours remaining, 212.074219 MB of memory in use. ENERGY: 7826000 617.2788 1814.8423 1727.3241 93.0931 -211935.4582 17957.9739 0.0000 0.0000 34315.7159 -155409.2301 297.6037 -189724.9460 -155313.5490 298.7072 -222.7345 -186.7638 563441.4278 3.6110 3.7264 PRESSURE: 7827000 74.5171 -77.3493 110.092 -77.3491 -202.47 82.9658 110.092 82.9656 202.643 GPRESSURE: 7827000 67.6479 -25.6821 55.4787 -15.7492 -156.512 83.2249 123.789 111.672 257.069 PRESSAVG: 7827000 23.3798 -3.63504 5.16606 -3.63497 -30.3718 14.8514 5.16606 14.8514 -18.2148 GPRESSAVG: 7827000 23.1588 -3.91623 5.78654 -3.84378 -30.0691 14.793 4.78123 14.9711 -18.2871 TIMING: 7827000 CPU: 20353.9, 0.00258439/step Wall: 20353.9, 0.00258438/step, 1.55996 hours remaining, 212.074219 MB of memory in use. ENERGY: 7827000 595.7080 1796.9071 1740.1158 112.9022 -212521.9472 18133.9767 0.0000 0.0000 34385.7589 -155756.5785 298.2111 -190142.3374 -155668.0641 298.6271 24.8968 56.0684 561540.6439 -8.4023 -8.3991 PRESSURE: 7828000 298.213 29.7374 179.28 29.7376 115.759 -133.813 179.28 -133.812 93.5743 GPRESSURE: 7828000 298.964 52.3212 78.7499 38.7955 175.931 -210.982 259.497 -104.238 123.501 PRESSAVG: 7828000 25.008 26.1599 -0.985892 26.1598 -25.1424 -13.1223 -0.985894 -13.1223 15.1712 GPRESSAVG: 7828000 24.8948 26.4586 -1.14867 26.0025 -25.0838 -12.8216 -0.625821 -13.512 15.1771 TIMING: 7828000 CPU: 20356.5, 0.0025742/step Wall: 20356.5, 0.0025742/step, 1.5531 hours remaining, 212.074219 MB of memory in use. ENERGY: 7828000 601.7207 1793.7005 1729.7153 96.8262 -212565.1411 18399.1468 0.0000 0.0000 34440.0594 -155503.9720 298.6821 -189944.0315 -155412.9660 298.6020 169.1821 199.4657 560777.2494 5.0123 4.9960 LDB: ============= START OF LOAD BALANCING ============== 20360.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20360.5 LDB: =============== DONE WITH MIGRATION ================ 20360.5 LDB: ============= START OF LOAD BALANCING ============== 20360.8 LDB: Largest compute 5842 load 0.027213 is 22.8% of average load 0.119134 LDB: Average compute 0.001353 is 1.1% of average load 0.119134 LDB: TIME 20360.8 LOAD: AVG 0.119134 MAX 0.16197 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 20360.8 LOAD: AVG 0.119134 MAX 0.16197 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: TIME 20360.8 LOAD: AVG 0.119134 MAX 0.16197 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: ============== END OF LOAD BALANCING =============== 20360.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20360.8 PRESSURE: 7829000 -70.8551 -71.8774 -86.2655 -71.8771 -179.236 15.7296 -86.2665 15.7293 -287.229 GPRESSURE: 7829000 -96.6438 -173.931 16.1835 -6.61528 -111.407 56.6036 -72.022 14.1677 -238.255 PRESSAVG: 7829000 32.221 10.2649 -14.0251 10.2649 2.32856 10.3952 -14.0251 10.3952 -28.0383 GPRESSAVG: 7829000 32.2897 9.8814 -14.0482 10.189 2.22397 10.1284 -14.1402 10.3518 -27.9729 TIMING: 7829000 CPU: 20359.1, 0.00258364/step Wall: 20359.1, 0.00258364/step, 1.55808 hours remaining, 211.296875 MB of memory in use. ENERGY: 7829000 580.5336 1775.4228 1752.3241 108.7158 -212174.8969 17969.7233 0.0000 0.0000 34365.6355 -155622.5418 298.0366 -189988.1773 -155529.8577 298.7872 -179.1066 -148.7685 562917.6386 2.1704 2.1802 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7830000 WRITING COORDINATES TO RESTART FILE AT STEP 7830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7830000 -206.363 -127.571 126.857 -127.571 -212.315 27.9537 126.856 27.9555 197.21 GPRESSURE: 7830000 -149.604 -94.3907 161.384 -180.491 -183.779 61.0829 151.963 63.0298 206.598 PRESSAVG: 7830000 33.0088 -7.19145 18.6696 -7.19145 -15.8005 17.6209 18.6696 17.6209 -1.122 GPRESSAVG: 7830000 32.8769 -7.44911 18.8269 -6.77707 -15.336 17.8449 18.6709 17.744 -1.35532 TIMING: 7830000 CPU: 20361.7, 0.00260383/step Wall: 20361.7, 0.00260383/step, 1.56953 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: 7830000 593.6623 1795.4649 1725.9084 102.3307 -212536.1176 18145.6850 0.0000 0.0000 34568.4076 -155604.6587 299.7952 -190173.0663 -155508.2484 298.3721 -73.8224 -42.2617 560676.1726 5.3621 5.3952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7830000 PRESSURE: 7831000 -83.0396 -90.6399 -134.44 -90.6407 46.84 -13.7232 -134.441 -13.724 -90.8342 GPRESSURE: 7831000 -65.6207 -182.223 -113.24 -0.343781 67.3136 30.1673 -149.464 -43.4009 -30.742 PRESSAVG: 7831000 7.99888 10.6803 35.8698 10.6803 -8.56457 4.65339 35.8699 4.65336 16.642 GPRESSAVG: 7831000 8.15095 10.7204 35.7562 10.6766 -9.03966 4.42289 35.6678 4.56463 16.8927 TIMING: 7831000 CPU: 20364.2, 0.00257493/step Wall: 20364.2, 0.00257493/step, 1.5514 hours remaining, 211.621094 MB of memory in use. ENERGY: 7831000 576.3382 1770.2904 1735.0951 101.1918 -212312.8856 18283.1607 0.0000 0.0000 34524.5132 -155322.2962 299.4145 -189846.8094 -155231.0554 299.2829 -42.3446 -9.6830 562589.4597 5.3588 5.3347 PRESSURE: 7832000 -270.977 -2.84402 -135.683 -2.84493 -38.6651 -40.5265 -135.684 -40.5285 243.283 GPRESSURE: 7832000 -201.02 -14.661 -149.826 -14.3631 -43.7876 -42.8917 -127.464 7.47761 289.978 PRESSAVG: 7832000 -35.1408 -10.6815 -8.70613 -10.6815 2.35418 -7.23983 -8.70614 -7.23986 23.9208 GPRESSAVG: 7832000 -34.9568 -10.7267 -8.27693 -10.8485 2.43584 -7.13371 -8.7727 -7.1859 23.7854 TIMING: 7832000 CPU: 20366.8, 0.00257257/step Wall: 20366.8, 0.00257257/step, 1.54926 hours remaining, 211.621094 MB of memory in use. ENERGY: 7832000 607.6501 1774.1192 1733.3628 102.0692 -212611.5721 18251.8311 0.0000 0.0000 34497.8520 -155644.6876 299.1833 -190142.5396 -155550.7748 298.8896 -22.1198 15.0568 560724.8575 -2.9553 -2.9119 LDB: ============= START OF LOAD BALANCING ============== 20370.8 LDB: ============== END OF LOAD BALANCING =============== 20370.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20370.8 LDB: ============= START OF LOAD BALANCING ============== 20371.1 LDB: Largest compute 5842 load 0.027246 is 22.9% of average load 0.119170 LDB: Average compute 0.001348 is 1.1% of average load 0.119170 LDB: TIME 20371.1 LOAD: AVG 0.11917 MAX 0.164428 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 20371.1 LOAD: AVG 0.11917 MAX 0.164428 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: TIME 20371.1 LOAD: AVG 0.11917 MAX 0.164428 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20371.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20371.1 PRESSURE: 7833000 27.0128 144.081 -26.2338 144.081 8.09171 69.978 -26.2352 69.9784 7.47844 GPRESSURE: 7833000 53.3469 195.2 -72.7933 161.145 78.9344 90.3963 -12.5919 51.9375 -2.15929 PRESSAVG: 7833000 7.36424 1.05493 -2.67817 1.05495 -21.4374 8.58729 -2.67822 8.58732 17.5509 GPRESSAVG: 7833000 7.20151 1.6179 -2.703 1.02269 -21.5217 8.42481 -2.28854 8.48656 17.5822 TIMING: 7833000 CPU: 20369.4, 0.00259152/step Wall: 20369.4, 0.00259152/step, 1.55995 hours remaining, 211.554688 MB of memory in use. ENERGY: 7833000 599.8866 1787.6751 1726.6750 104.2204 -212234.5830 18178.3373 0.0000 0.0000 34460.7190 -155377.0697 298.8612 -189837.7887 -155274.5022 298.9752 14.1943 43.3740 561692.8063 1.1593 1.0873 PRESSURE: 7834000 -126.733 -8.38897 -126.673 -8.38816 -271.395 -2.92958 -126.673 -2.92818 -169.92 GPRESSURE: 7834000 -87.9744 -15.0548 -20.1332 -28.4025 -193.378 66.6759 -151.962 -45.2068 -174.199 PRESSAVG: 7834000 -3.63261 -6.83738 14.2317 -6.83737 -2.34712 -7.58182 14.2317 -7.5818 20.8964 GPRESSAVG: 7834000 -3.78896 -7.21174 14.1964 -6.67613 -2.16864 -7.52442 13.7685 -7.6005 20.9503 TIMING: 7834000 CPU: 20372, 0.00256573/step Wall: 20372, 0.00256573/step, 1.54372 hours remaining, 211.554688 MB of memory in use. ENERGY: 7834000 608.6936 1798.8031 1730.2046 90.3001 -212001.3310 17877.3620 0.0000 0.0000 34325.5879 -155570.3797 297.6893 -189895.9676 -155477.5377 299.3523 -189.3494 -151.8505 560942.7621 4.9722 4.9976 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7835000 WRITING COORDINATES TO RESTART FILE AT STEP 7835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7835000 81.0377 -37.5922 -27.3867 -37.5929 90.9776 -184.161 -27.3855 -184.161 135.77 GPRESSURE: 7835000 85.5574 -12.1358 1.27932 -25.5237 214.606 -178.56 -106.8 -155.044 116.979 PRESSAVG: 7835000 5.60029 -22.9614 3.47978 -22.9613 -29.2338 -3.23711 3.47973 -3.23713 39.4564 GPRESSAVG: 7835000 5.80735 -22.773 3.02551 -23.0106 -29.3161 -2.89997 3.57358 -3.41094 39.4614 TIMING: 7835000 CPU: 20374.5, 0.00258766/step Wall: 20374.5, 0.00258766/step, 1.55619 hours remaining, 211.554688 MB of memory in use. ENERGY: 7835000 609.5368 1829.1962 1727.9854 92.7675 -212162.0302 18225.7479 0.0000 0.0000 34462.0099 -155214.7864 298.8724 -189676.7964 -155119.0306 299.1848 102.5952 139.0476 562095.1784 5.2743 5.3175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7835000 WRITING VELOCITIES TO RESTART FILE AT STEP 7835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7836000 -330.197 28.2492 74.3263 28.2478 -341.099 -71.3396 74.3275 -71.3408 -393.155 GPRESSURE: 7836000 -311.977 96.7941 103.503 -56.3829 -344.544 -71.3473 58.0834 -54.5393 -313.686 PRESSAVG: 7836000 -6.71696 -15.2932 5.1063 -15.2933 7.20675 20.507 5.1063 20.5071 -10.6259 GPRESSAVG: 7836000 -6.34064 -14.9233 5.66824 -15.257 6.99519 20.1977 4.77534 20.5674 -10.4328 TIMING: 7836000 CPU: 20377.1, 0.00258789/step Wall: 20377.1, 0.00258789/step, 1.55561 hours remaining, 211.554688 MB of memory in use. ENERGY: 7836000 602.0401 1794.2285 1711.3232 113.9741 -211703.3978 17713.6385 0.0000 0.0000 34520.4315 -155247.7619 299.3791 -189768.1934 -155158.8969 299.0420 -354.8170 -323.4024 563406.0117 -3.3787 -3.2594 LDB: ============= START OF LOAD BALANCING ============== 20381.2 LDB: ============== END OF LOAD BALANCING =============== 20381.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20381.2 LDB: ============= START OF LOAD BALANCING ============== 20381.4 LDB: Largest compute 5842 load 0.026998 is 22.7% of average load 0.119134 LDB: Average compute 0.001343 is 1.1% of average load 0.119134 LDB: TIME 20381.4 LOAD: AVG 0.119134 MAX 0.162625 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.707 MB LDB: TIME 20381.4 LOAD: AVG 0.119134 MAX 0.162625 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.906 MB LDB: TIME 20381.4 LOAD: AVG 0.119134 MAX 0.162625 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.906 MB LDB: ============== END OF LOAD BALANCING =============== 20381.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20381.4 PRESSURE: 7837000 -120.239 -202.477 58.3748 -202.476 -76.9306 -341.095 58.3746 -341.093 -248.841 GPRESSURE: 7837000 -49.2557 -173.088 140.915 -178.821 -92.9088 -353.353 -14.7746 -325.586 -209.498 PRESSAVG: 7837000 17.8344 -3.3821 3.78572 -3.3821 -30.0084 17.4752 3.7857 17.4753 18.0971 GPRESSAVG: 7837000 17.7794 -3.58275 3.68853 -3.79477 -29.8602 17.5959 3.99996 17.4371 18.148 TIMING: 7837000 CPU: 20379.7, 0.00258631/step Wall: 20379.7, 0.00258631/step, 1.55394 hours remaining, 211.554688 MB of memory in use. ENERGY: 7837000 627.3559 1783.0123 1720.8406 104.9228 -212226.3448 17922.3863 0.0000 0.0000 34481.7179 -155586.1090 299.0433 -190067.8269 -155490.4895 299.2245 -148.6704 -117.2207 561193.1043 1.9744 2.0224 PRESSURE: 7838000 -22.3502 53.6675 -132.522 53.6665 -153.834 104.888 -132.523 104.889 210.22 GPRESSURE: 7838000 -14.1331 62.598 -172.698 15.0258 -147.901 160.409 -73.9189 115.238 291.118 PRESSAVG: 7838000 19.1367 -1.95281 -1.64718 -1.95277 -0.915085 -24.0958 -1.64718 -24.0958 -23.0277 GPRESSAVG: 7838000 19.4612 -1.80968 -1.89216 -1.72643 -0.869331 -24.13 -1.51583 -23.6854 -23.046 TIMING: 7838000 CPU: 20382.3, 0.00258458/step Wall: 20382.3, 0.00258458/step, 1.55218 hours remaining, 211.554688 MB of memory in use. ENERGY: 7838000 623.0037 1775.0740 1731.1081 100.1900 -212700.0945 18509.4966 0.0000 0.0000 34621.0485 -155340.1737 300.2517 -189961.2222 -155247.5834 298.8361 11.3454 43.0278 562990.0392 -1.6020 -1.4847 PRESSURE: 7839000 86.9436 -97.2221 -9.9246 -97.2225 17.3213 45.2624 -9.92463 45.261 25.551 GPRESSURE: 7839000 137.449 -78.6047 55.1546 -1.75007 71.9714 35.6322 -36.3031 51.658 25.4186 PRESSAVG: 7839000 39.5761 -7.70938 19.9038 -7.7094 -37.6265 23.1519 19.9038 23.1519 6.54483 GPRESSAVG: 7839000 39.2731 -7.95622 20.1286 -7.30096 -37.2805 23.1339 19.7371 22.638 6.5129 TIMING: 7839000 CPU: 20384.9, 0.00257858/step Wall: 20384.9, 0.00257858/step, 1.54786 hours remaining, 211.554688 MB of memory in use. ENERGY: 7839000 639.2762 1768.5705 1712.0911 104.5380 -212500.7563 18435.7261 0.0000 0.0000 34438.6231 -155401.9312 298.6696 -189840.5544 -155314.8594 299.4596 43.2720 78.2797 560574.6281 2.8315 2.8352 PRESSURE: 7840000 -92.5835 -91.7649 30.1684 -91.7645 48.1016 -187.719 30.1681 -187.72 167.533 GPRESSURE: 7840000 -94.9506 -66.0623 29.843 -23.8729 71.6112 -209.24 35.2367 -98.6218 238.407 PRESSAVG: 7840000 -38.1928 -13.9238 0.397401 -13.9238 -5.04155 14.7186 0.397397 14.7185 39.862 GPRESSAVG: 7840000 -37.9307 -14.0139 0.0488302 -13.6614 -5.52315 14.5184 0.647947 15.704 40.1456 TIMING: 7840000 CPU: 20387.5, 0.00257801/step Wall: 20387.5, 0.00257801/step, 1.5468 hours remaining, 211.554688 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: 7840000 615.3297 1764.9884 1718.5483 95.2419 -212458.5705 18412.1853 0.0000 0.0000 34392.3020 -155459.9749 298.2679 -189852.2769 -155367.8096 299.0017 41.0171 71.6892 562844.1205 -1.1241 -1.1027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7840000 WRITING COORDINATES TO DCD FILE MD.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 LDB: ============= START OF LOAD BALANCING ============== 20391.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20391.6 LDB: =============== DONE WITH MIGRATION ================ 20391.6 LDB: ============= START OF LOAD BALANCING ============== 20391.8 LDB: Largest compute 5842 load 0.025440 is 21.4% of average load 0.119121 LDB: Average compute 0.001343 is 1.1% of average load 0.119121 LDB: TIME 20391.8 LOAD: AVG 0.119121 MAX 0.162243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.191 MB LDB: TIME 20391.8 LOAD: AVG 0.119121 MAX 0.162243 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.191 MB LDB: TIME 20391.8 LOAD: AVG 0.119121 MAX 0.162243 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.191 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20391.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20391.8 PRESSURE: 7841000 -33.4218 4.91604 -187.973 4.91659 -141.34 61.3748 -187.972 61.3738 12.6024 GPRESSURE: 7841000 19.9824 -14.1165 -101.406 -57.2324 -126.534 121.227 -161.939 104.944 40.2326 PRESSAVG: 7841000 -23.9204 33.0427 -3.4822 33.0427 -13.6321 -12.2659 -3.48217 -12.2658 36.0136 GPRESSAVG: 7841000 -23.844 32.9484 -3.09414 32.7302 -13.7427 -11.5544 -3.47108 -12.663 35.8663 TIMING: 7841000 CPU: 20390.1, 0.00263746/step Wall: 20390.1, 0.00263746/step, 1.58174 hours remaining, 211.097656 MB of memory in use. ENERGY: 7841000 624.0411 1787.3891 1725.4203 97.2642 -212155.2460 18110.7832 0.0000 0.0000 34429.0559 -155381.2922 298.5866 -189810.3481 -155290.3361 299.0915 -54.0532 -22.1065 561450.4608 -0.5130 -0.5735 PRESSURE: 7842000 -42.6524 -72.7568 92.0053 -72.756 199.595 58.2301 92.0047 58.2301 41.434 GPRESSURE: 7842000 -0.513884 -120.066 48.4083 -82.3268 209.035 -8.86445 102.46 16.1995 84.9958 PRESSAVG: 7842000 -11.4449 -9.00872 29.4378 -9.00868 -6.06278 -5.22448 29.4378 -5.22448 42.3719 GPRESSAVG: 7842000 -11.7353 -9.02598 29.4593 -9.05871 -5.76884 -5.58811 29.5193 -5.45743 42.0742 TIMING: 7842000 CPU: 20392.7, 0.00257407/step Wall: 20392.7, 0.00257407/step, 1.54301 hours remaining, 211.300781 MB of memory in use. ENERGY: 7842000 580.6994 1761.5649 1717.4598 106.6670 -212136.9680 18201.7142 0.0000 0.0000 34500.1943 -155268.6685 299.2036 -189768.8627 -155171.7031 299.3690 66.1256 97.8390 561574.7482 8.2881 8.1900 PRESSURE: 7843000 -63.2764 54.7915 -38.9858 54.792 -124.511 28.1483 -38.986 28.1471 107.027 GPRESSURE: 7843000 -16.8192 60.6042 -97.1281 74.0309 -53.4602 76.0071 11.0904 43.3325 85.6092 PRESSAVG: 7843000 -28.2859 23.6337 -2.32491 23.6337 20.6913 -20.7376 -2.32489 -20.7376 15.5247 GPRESSAVG: 7843000 -27.9658 24.3316 -2.44376 23.2007 20.3081 -20.6866 -2.52801 -20.913 15.5432 TIMING: 7843000 CPU: 20395.3, 0.0025796/step Wall: 20395.3, 0.0025796/step, 1.54561 hours remaining, 211.300781 MB of memory in use. ENERGY: 7843000 619.9111 1744.3310 1736.5455 113.1198 -212439.8605 18302.0869 0.0000 0.0000 34630.6036 -155293.2625 300.3346 -189923.8662 -155202.8103 299.6136 -26.9203 5.1100 562356.1146 2.6434 2.6285 PRESSURE: 7844000 -87.92 -127.976 54.6721 -127.976 -356.888 52.6325 54.6719 52.6326 -77.6612 GPRESSURE: 7844000 -36.0069 -36.4804 111.494 -180.244 -359.047 62.6789 118.19 74.1522 -34.71 PRESSAVG: 7844000 32.4393 -8.57048 13.1675 -8.57047 -5.17884 -13.6998 13.1675 -13.6998 -33.2241 GPRESSAVG: 7844000 32.0634 -8.38382 13.1463 -8.96976 -5.0269 -13.5706 12.8995 -13.7392 -33.2355 TIMING: 7844000 CPU: 20397.8, 0.00257513/step Wall: 20397.8, 0.00257513/step, 1.54222 hours remaining, 211.300781 MB of memory in use. ENERGY: 7844000 600.0062 1826.6654 1747.1594 109.2567 -212132.7696 18072.4941 0.0000 0.0000 34532.4408 -155244.7472 299.4832 -189777.1879 -155154.0680 299.0222 -174.1565 -143.2545 562720.8667 -1.9879 -2.0663 LDB: ============= START OF LOAD BALANCING ============== 20401.9 LDB: ============== END OF LOAD BALANCING =============== 20401.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20401.9 LDB: ============= START OF LOAD BALANCING ============== 20402.1 LDB: Largest compute 5842 load 0.025072 is 21.0% of average load 0.119137 LDB: Average compute 0.001339 is 1.1% of average load 0.119137 LDB: TIME 20402.1 LOAD: AVG 0.119137 MAX 0.164014 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 20402.1 LOAD: AVG 0.119137 MAX 0.164014 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: TIME 20402.1 LOAD: AVG 0.119137 MAX 0.164014 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20402.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20402.1 PRESSURE: 7845000 69.3567 -59.1928 139.349 -59.1924 -207.826 -52.1835 139.349 -52.1843 55.7251 GPRESSURE: 7845000 89.8228 -67.4327 108.095 -120.656 -232.875 -10.0509 136.557 -75.6228 150.818 PRESSAVG: 7845000 19.8967 16.9515 -10.2698 16.9516 -1.82875 19.5219 -10.2698 19.5219 11.644 GPRESSAVG: 7845000 19.9906 15.8969 -9.85771 17.9449 -1.97265 19.1177 -10.2529 19.8722 11.6792 TIMING: 7845000 CPU: 20400.4, 0.00258619/step Wall: 20400.4, 0.00258619/step, 1.54812 hours remaining, 211.417969 MB of memory in use. ENERGY: 7845000 632.1911 1760.8912 1727.4234 102.4544 -212152.6524 18149.9661 0.0000 0.0000 34579.2853 -155200.4409 299.8895 -189779.7262 -155109.9505 299.9344 -27.5813 2.5885 561482.9321 9.9040 9.8991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7845000 WRITING COORDINATES TO DCD FILE MD.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 -80.6056 -101.07 -134.749 -101.07 -135.84 94.2956 -134.75 94.2956 -164.236 GPRESSURE: 7846000 0.172352 -94.5922 -141.655 -113.508 -101.272 118.574 -89.8067 92.8851 -183.597 PRESSAVG: 7846000 25.509 14.4325 -21.3778 14.4325 -35.7985 5.38177 -21.3779 5.38179 19.0812 GPRESSAVG: 7846000 25.0954 14.8105 -21.4118 13.9467 -35.5151 5.33051 -20.6677 5.04093 19.057 TIMING: 7846000 CPU: 20403.1, 0.00268539/step Wall: 20403.1, 0.00268539/step, 1.60676 hours remaining, 211.417969 MB of memory in use. ENERGY: 7846000 596.1431 1760.0501 1725.4780 95.6306 -212247.3297 18101.1537 0.0000 0.0000 34678.3316 -155290.5427 300.7485 -189968.8743 -155201.2325 300.0072 -126.8938 -94.8986 563045.5981 2.9306 2.8791 PRESSURE: 7847000 138.981 -168.334 -13.154 -168.334 168.695 -35.5371 -13.1544 -35.5377 -123.006 GPRESSURE: 7847000 198.884 -119.205 -123.305 -179.52 180.002 -62.9838 26.5988 -9.12125 -90.304 PRESSAVG: 7847000 18.9802 21.1282 -7.97953 21.1282 -30.413 5.69764 -7.97952 5.69767 19.4569 GPRESSAVG: 7847000 19.2716 21.4392 -8.09951 21.073 -30.3887 5.62057 -8.22579 6.18932 19.3274 TIMING: 7847000 CPU: 20405.7, 0.00257774/step Wall: 20405.7, 0.00257774/step, 1.54163 hours remaining, 211.417969 MB of memory in use. ENERGY: 7847000 613.9362 1805.3164 1744.0681 94.4410 -212219.1038 18244.8068 0.0000 0.0000 34650.7679 -155065.7674 300.5094 -189716.5354 -154974.5804 299.6922 61.5567 96.1940 562271.1505 2.6747 2.7368 PRESSURE: 7848000 172.875 26.7412 13.5258 26.7399 -30.2888 48.0379 13.5264 48.0373 -405.709 GPRESSURE: 7848000 203.518 -4.97922 21.0261 -29.4194 -8.78951 64.7042 -86.2775 128.926 -365.607 PRESSAVG: 7848000 33.6061 5.98523 1.3518 5.98522 1.15872 -28.3804 1.3518 -28.3804 -52.1641 GPRESSAVG: 7848000 33.4097 5.80306 1.44864 5.88093 1.25886 -28.0856 1.09425 -28.7765 -52.1793 TIMING: 7848000 CPU: 20408.3, 0.00257675/step Wall: 20408.3, 0.00257675/step, 1.54033 hours remaining, 211.417969 MB of memory in use. ENERGY: 7848000 600.7994 1803.8501 1750.7623 95.4918 -212143.7973 18256.5064 0.0000 0.0000 34534.6065 -155101.7807 299.5020 -189636.3872 -155005.1419 299.6336 -87.7077 -56.9594 563316.7140 -5.7998 -5.8369 LDB: ============= START OF LOAD BALANCING ============== 20412.3 LDB: ============== END OF LOAD BALANCING =============== 20412.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20412.3 LDB: ============= START OF LOAD BALANCING ============== 20412.6 LDB: Largest compute 5842 load 0.026021 is 21.8% of average load 0.119173 LDB: Average compute 0.001344 is 1.1% of average load 0.119173 LDB: TIME 20412.6 LOAD: AVG 0.119173 MAX 0.163972 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.562 MB LDB: TIME 20412.6 LOAD: AVG 0.119173 MAX 0.163972 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.562 MB LDB: TIME 20412.6 LOAD: AVG 0.119173 MAX 0.163972 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.562 MB LDB: ============== END OF LOAD BALANCING =============== 20412.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20412.6 PRESSURE: 7849000 -129.416 -173.095 93.3509 -173.095 -225.478 -36.9934 93.3521 -36.9929 77.0242 GPRESSURE: 7849000 -59.3087 -127.627 125.762 -149.515 -182.114 -45.4862 53.4185 -17.9097 61.8565 PRESSAVG: 7849000 -6.92219 8.59317 -31.5706 8.59315 -37.7555 -2.88541 -31.5706 -2.88545 25.3988 GPRESSAVG: 7849000 -6.4805 8.68705 -31.7547 8.27992 -38.0239 -2.85108 -31.6102 -3.01281 25.3815 TIMING: 7849000 CPU: 20410.8, 0.00259309/step Wall: 20410.8, 0.00259309/step, 1.54937 hours remaining, 211.617188 MB of memory in use. ENERGY: 7849000 588.3718 1804.2852 1741.2006 116.8204 -212151.5873 18081.5069 0.0000 0.0000 34493.9371 -155325.4653 299.1493 -189819.4024 -155232.1196 299.3903 -92.6233 -59.8555 561949.1107 -6.4263 -6.3743 PRESSURE: 7850000 -90.7933 -63.7243 -120.923 -63.7228 59.3799 -192.598 -120.925 -192.597 -179.472 GPRESSURE: 7850000 -76.7236 -57.4485 -61.0333 -59.5557 74.3582 -225.447 -60.7265 -218.084 -116.958 PRESSAVG: 7850000 -5.21279 3.86986 57.9647 3.86986 20.356 -24.4582 57.9646 -24.4582 -6.34126 GPRESSAVG: 7850000 -5.59713 3.95094 57.7116 4.09951 20.5164 -25.0121 58.2787 -24.266 -6.18779 TIMING: 7850000 CPU: 20413.4, 0.00256946/step Wall: 20413.4, 0.00256946/step, 1.53454 hours remaining, 211.617188 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: 7850000 640.1762 1841.6444 1696.4162 116.3369 -212467.9969 18130.5951 0.0000 0.0000 34544.9537 -155497.8744 299.5918 -190042.8281 -155405.1412 299.5452 -70.2950 -39.7746 561836.8147 2.9340 2.9105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7850000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7850000 WRITING COORDINATES TO RESTART FILE AT STEP 7850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7851000 -79.5352 104.337 -158.594 104.337 142.737 -89.1478 -158.594 -89.1473 -35.356 GPRESSURE: 7851000 -24.1221 44.6072 -197.756 81.7304 169.131 -58.2977 -72.7152 -82.7228 -21.8356 PRESSAVG: 7851000 -0.521423 15.6778 -15.4611 15.6777 -0.902349 -8.03313 -15.4611 -8.03317 2.74177 GPRESSAVG: 7851000 -0.340167 15.6634 -15.7395 15.9334 -0.932866 -7.45336 -15.0104 -8.12482 2.32361 TIMING: 7851000 CPU: 20416, 0.0025868/step Wall: 20416, 0.0025868/step, 1.54417 hours remaining, 211.617188 MB of memory in use. ENERGY: 7851000 620.8829 1734.9834 1736.5333 91.0361 -212859.1916 18535.1126 0.0000 0.0000 34416.5900 -155724.0533 298.4785 -190140.6433 -155630.7540 298.8239 9.2819 41.0578 562744.5605 0.4393 0.3502 PRESSURE: 7852000 32.1619 1.1932 -103.93 1.19217 -123.376 55.6463 -103.931 55.6483 -59.2453 GPRESSURE: 7852000 60.482 -49.5712 -106.961 -22.0299 -60.5835 51.2019 -34.777 2.10461 -56.8521 PRESSAVG: 7852000 -15.0535 -1.36548 -8.88571 -1.36552 -1.11586 -16.4539 -8.8857 -16.454 21.226 GPRESSAVG: 7852000 -14.8641 -1.15331 -8.78345 -1.53393 -1.31631 -16.7675 -8.79573 -15.9633 21.3876 TIMING: 7852000 CPU: 20418.6, 0.00256941/step Wall: 20418.6, 0.00256941/step, 1.53308 hours remaining, 211.617188 MB of memory in use. ENERGY: 7852000 596.2698 1755.8955 1722.6141 104.7772 -212588.3730 18287.5125 0.0000 0.0000 34486.6109 -155634.6931 299.0858 -190121.3040 -155539.1911 298.6834 -50.1532 -18.9845 562032.0202 1.6856 1.7357 LDB: ============= START OF LOAD BALANCING ============== 20422.6 LDB: ============== END OF LOAD BALANCING =============== 20422.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20422.6 LDB: ============= START OF LOAD BALANCING ============== 20422.9 LDB: Largest compute 5842 load 0.026912 is 22.6% of average load 0.119095 LDB: Average compute 0.001343 is 1.1% of average load 0.119095 LDB: TIME 20422.9 LOAD: AVG 0.119095 MAX 0.163695 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.438 MB LDB: TIME 20422.9 LOAD: AVG 0.119095 MAX 0.163695 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.641 MB LDB: TIME 20422.9 LOAD: AVG 0.119095 MAX 0.163695 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20422.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20422.9 PRESSURE: 7853000 -47.2426 -43.4648 -189.645 -43.4651 -154.893 -26.0142 -189.645 -26.0145 79.5177 GPRESSURE: 7853000 -46.5062 -68.0416 -198.79 -44.2341 -20.5668 -69.72 -184.052 -14.3588 43.5632 PRESSAVG: 7853000 -10.5869 1.47233 -1.83482 1.47235 21.8668 -16.5858 -1.8348 -16.5858 14.274 GPRESSAVG: 7853000 -10.6521 1.17305 -1.76171 1.59918 22.0244 -16.7727 -1.9289 -16.743 14.033 TIMING: 7853000 CPU: 20421.2, 0.00259084/step Wall: 20421.2, 0.00259084/step, 1.54515 hours remaining, 210.761719 MB of memory in use. ENERGY: 7853000 610.7397 1802.3481 1741.1661 100.5439 -212178.0777 18198.4209 0.0000 0.0000 34486.4700 -155238.3891 299.0846 -189724.8591 -155142.6458 299.2240 -40.8727 -7.8366 561586.4430 8.5180 8.4684 PRESSURE: 7854000 -149.51 51.5761 162.196 51.576 -54.9743 32.0149 162.196 32.0144 -276.432 GPRESSURE: 7854000 -59.1851 89.4515 152.525 112.293 -97.7371 96.171 201.255 5.51026 -224.811 PRESSAVG: 7854000 11.2332 -26.5937 -19.822 -26.5937 -10.723 -16.8058 -19.822 -16.8059 7.1281 GPRESSAVG: 7854000 11.0909 -26.7342 -19.4324 -26.5203 -10.7865 -16.459 -19.9397 -17.1136 7.47862 TIMING: 7854000 CPU: 20423.7, 0.00257384/step Wall: 20423.7, 0.00257384/step, 1.53429 hours remaining, 210.832031 MB of memory in use. ENERGY: 7854000 582.6894 1792.2859 1761.0774 102.1479 -211923.6467 18010.9538 0.0000 0.0000 34178.3426 -155496.1496 296.4123 -189674.4923 -155406.3830 299.1023 -160.3057 -127.2446 562668.5365 2.5461 2.5943 WRITING COORDINATES TO DCD FILE MD.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 21.1382 -232.553 -252.972 -232.554 -178.601 34.0791 -252.974 34.0801 81.4645 GPRESSURE: 7855000 20.7408 -215.292 -165.349 -260.837 -166.941 0.865674 -322.113 48.2844 162.045 PRESSAVG: 7855000 -42.7292 -19.7129 -8.6657 -19.7129 -4.41665 -9.7519 -8.66573 -9.75195 49.2143 GPRESSAVG: 7855000 -42.7223 -19.6455 -8.37852 -19.5953 -4.20982 -9.8947 -8.94069 -9.61414 49.1496 TIMING: 7855000 CPU: 20426.4, 0.00263304/step Wall: 20426.4, 0.00263304/step, 1.56885 hours remaining, 210.957031 MB of memory in use. ENERGY: 7855000 627.3559 1750.5656 1759.9338 94.4836 -211982.0483 18172.6565 0.0000 0.0000 34355.9666 -155221.0864 297.9528 -189577.0529 -155126.6719 299.0796 -25.3327 5.2818 561458.1589 0.6895 0.7392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7855000 PRESSURE: 7856000 13.1036 -182.067 -20.5075 -182.067 -35.4305 89.4443 -20.5075 89.4468 148.074 GPRESSURE: 7856000 65.9089 -195.128 -35.7768 -209.072 -45.4197 97.2416 -39.5152 76.2948 196.727 PRESSAVG: 7856000 41.1714 -35.4826 -2.7948 -35.4825 -39.8887 -32.7025 -2.7948 -32.7025 2.2042 GPRESSAVG: 7856000 41.0989 -35.152 -2.90792 -35.6869 -39.7117 -32.3211 -2.88381 -32.9646 2.33946 TIMING: 7856000 CPU: 20429, 0.00258908/step Wall: 20429, 0.00258908/step, 1.54194 hours remaining, 210.957031 MB of memory in use. ENERGY: 7856000 580.6306 1742.7901 1751.6944 106.3452 -212157.6785 18181.7697 0.0000 0.0000 34598.7189 -155195.7295 300.0580 -189794.4485 -155096.8904 300.2374 41.9157 72.4053 562168.1051 1.1623 1.2422 LDB: ============= START OF LOAD BALANCING ============== 20433 LDB: ============== END OF LOAD BALANCING =============== 20433 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20433 LDB: ============= START OF LOAD BALANCING ============== 20433.3 LDB: Largest compute 5841 load 0.026401 is 22.2% of average load 0.119185 LDB: Average compute 0.001341 is 1.1% of average load 0.119185 LDB: TIME 20433.3 LOAD: AVG 0.119185 MAX 0.164113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.766 MB LDB: TIME 20433.3 LOAD: AVG 0.119185 MAX 0.164113 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: TIME 20433.3 LOAD: AVG 0.119185 MAX 0.164113 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.766 MB LDB: ============== END OF LOAD BALANCING =============== 20433.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20433.3 PRESSURE: 7857000 -231.041 -55.7955 41.6918 -55.7974 7.15604 -105.173 41.6918 -105.173 21.5186 GPRESSURE: 7857000 -158.816 -178.959 37.0393 -80.4663 35.8431 -28.7445 -35.7679 -195.139 30.6466 PRESSAVG: 7857000 -13.8129 -29.7707 -37.7619 -29.7707 -8.91756 -5.86901 -37.7619 -5.86901 26.1155 GPRESSAVG: 7857000 -14.0082 -29.9843 -38.0492 -29.6501 -8.8588 -6.0453 -37.555 -5.62483 26.1821 TIMING: 7857000 CPU: 20431.6, 0.00260239/step Wall: 20431.6, 0.00260239/step, 1.54914 hours remaining, 212.183594 MB of memory in use. ENERGY: 7857000 584.6634 1703.8949 1750.5327 99.0455 -212129.3631 18088.4219 0.0000 0.0000 34548.9874 -155353.8173 299.6267 -189902.8047 -155262.3884 299.1078 -67.4556 -30.7755 561351.8328 1.1284 1.1050 PRESSURE: 7858000 -219.585 128.329 31.2105 128.329 -41.6111 16.9223 31.2099 16.9209 -162.721 GPRESSURE: 7858000 -150.05 204.938 118.654 86.093 33.2914 -107.174 -8.41807 127.767 -207.525 PRESSAVG: 7858000 -16.0333 8.53469 -3.71644 8.53468 -7.2349 26.9235 -3.71643 26.9235 8.46527 GPRESSAVG: 7858000 -15.8269 8.58738 -3.85413 8.59386 -7.12799 26.8965 -3.38432 27.2942 8.48382 TIMING: 7858000 CPU: 20434.1, 0.00258279/step Wall: 20434.1, 0.00258279/step, 1.53676 hours remaining, 212.386719 MB of memory in use. ENERGY: 7858000 634.4540 1750.1508 1741.6354 101.7574 -212023.1127 17995.9002 0.0000 0.0000 34471.3363 -155327.8786 298.9533 -189799.2150 -155230.5252 299.6294 -141.3057 -108.0943 561500.5768 -4.9343 -4.8237 PRESSURE: 7859000 -227.788 -138.826 2.30194 -138.827 -65.6302 -102.826 2.3019 -102.826 149.917 GPRESSURE: 7859000 -201.859 -62.0206 -47.8487 -169.246 1.53925 -135.215 -15.4179 -63.6602 154.801 PRESSAVG: 7859000 -4.28051 26.4413 -5.50792 26.4413 6.88253 17.0098 -5.50792 17.0098 -1.42451 GPRESSAVG: 7859000 -4.24267 26.9174 -5.2675 25.6715 7.01361 17.3539 -6.00951 16.748 -1.42968 TIMING: 7859000 CPU: 20436.7, 0.0025781/step Wall: 20436.7, 0.0025781/step, 1.53325 hours remaining, 212.386719 MB of memory in use. ENERGY: 7859000 620.9443 1827.4100 1733.9863 98.2111 -212496.3104 18219.0262 0.0000 0.0000 34588.7856 -155407.9471 299.9719 -189996.7326 -155320.5470 298.6389 -47.8340 -15.1727 561092.2021 0.3925 0.4471 PRESSURE: 7860000 31.5309 204.741 -104.313 204.741 -101.106 -55.4867 -104.313 -55.4864 -145.77 GPRESSURE: 7860000 42.9063 136.766 -68.2259 136.287 -47.2759 -10.3681 -97.8867 -26.3154 -118.546 PRESSAVG: 7860000 -25.6901 -9.06703 -21.9443 -9.06707 14.5434 24.1263 -21.9443 24.1263 8.9992 GPRESSAVG: 7860000 -25.8804 -9.4609 -22.326 -8.55046 14.5578 23.8544 -21.081 23.817 9.25791 TIMING: 7860000 CPU: 20439.3, 0.00257284/step Wall: 20439.3, 0.00257284/step, 1.52941 hours remaining, 212.386719 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: 7860000 571.4595 1824.6186 1729.0292 99.0311 -211939.7892 18072.3535 0.0000 0.0000 34442.4408 -155200.8565 298.7027 -189643.2973 -155108.6985 298.8412 -71.7817 -40.9720 563745.4702 -0.7158 -0.6882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7860000 WRITING COORDINATES TO DCD FILE MD.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 ============== 20443.4 LDB: ============== END OF LOAD BALANCING =============== 20443.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20443.4 LDB: ============= START OF LOAD BALANCING ============== 20443.6 LDB: Largest compute 5842 load 0.026538 is 22.3% of average load 0.119153 LDB: Average compute 0.001345 is 1.1% of average load 0.119153 LDB: TIME 20443.6 LOAD: AVG 0.119153 MAX 0.165006 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.473 MB LDB: TIME 20443.6 LOAD: AVG 0.119153 MAX 0.165006 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: TIME 20443.6 LOAD: AVG 0.119153 MAX 0.165006 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: ============== END OF LOAD BALANCING =============== 20443.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20443.6 PRESSURE: 7861000 -96.2849 -7.32495 216.724 -7.32438 -275.773 -130.754 216.724 -130.754 106.844 GPRESSURE: 7861000 -63.0679 7.80031 237.85 9.43564 -215.348 -85.7004 183.252 -109.822 117.668 PRESSAVG: 7861000 1.38449 20.913 -16.0121 20.9129 -29.0062 -6.52104 -16.0121 -6.52107 29.6043 GPRESSAVG: 7861000 1.53864 21.3985 -16.197 20.4985 -29.1924 -6.49235 -16.2649 -6.18187 29.6638 TIMING: 7861000 CPU: 20441.9, 0.00262174/step Wall: 20441.9, 0.00262174/step, 1.55775 hours remaining, 212.046875 MB of memory in use. ENERGY: 7861000 584.9699 1779.9626 1764.1657 86.3536 -212125.5330 18099.9911 0.0000 0.0000 34646.9859 -155163.1042 300.4766 -189810.0901 -155073.3547 300.0013 -88.4045 -53.5828 562080.3870 0.6609 0.6700 PRESSURE: 7862000 15.8523 27.1008 -15.6186 27.1008 -23.1633 -13.8822 -15.6185 -13.8826 -60.4316 GPRESSURE: 7862000 52.8751 51.0272 54.6112 81.3551 19.9338 -6.85354 -15.3407 -37.7016 -35.0898 PRESSAVG: 7862000 15.4927 24.26 -33.5076 24.26 -8.85171 19.3989 -33.5076 19.3989 16.079 GPRESSAVG: 7862000 15.2988 24.147 -32.9689 24.2008 -8.66819 19.4699 -34.0444 18.7782 15.9914 TIMING: 7862000 CPU: 20444.5, 0.00257328/step Wall: 20444.5, 0.00257328/step, 1.52824 hours remaining, 212.250000 MB of memory in use. ENERGY: 7862000 593.0399 1777.2266 1758.8306 104.6191 -212283.9035 18296.0464 0.0000 0.0000 34788.6757 -154965.4650 301.7054 -189754.1407 -154874.8139 300.1082 -22.5809 12.5730 561924.0032 7.5733 7.5407 PRESSURE: 7863000 -303.022 89.4732 66.919 89.4729 -103.367 8.85797 66.9185 8.85775 2.89092 GPRESSURE: 7863000 -283.689 129.33 52.3929 61.545 -78.5251 44.2036 44.576 -74.576 62.7396 PRESSAVG: 7863000 39.0761 9.63228 2.57063 9.6323 -44.8963 18.6734 2.57059 18.6734 4.61782 GPRESSAVG: 7863000 39.1595 9.61965 2.6786 9.78475 -44.8163 18.5946 2.48556 18.3343 4.57478 TIMING: 7863000 CPU: 20447.1, 0.00257579/step Wall: 20447.1, 0.00257579/step, 1.52902 hours remaining, 212.250000 MB of memory in use. ENERGY: 7863000 606.5856 1795.6690 1725.6328 108.1578 -211798.5637 17899.0057 0.0000 0.0000 34460.2041 -155203.3087 298.8568 -189663.5128 -155106.9923 300.1690 -134.4994 -99.8247 562559.8781 -0.4008 -0.3607 PRESSURE: 7864000 -215.158 -8.60128 -127.023 -8.60007 -0.104605 95.5911 -127.022 95.5907 183.969 GPRESSURE: 7864000 -162.136 -69.8403 -135.871 -17.4063 30.0128 94.5729 -130.784 13.2168 212.73 PRESSAVG: 7864000 -19.4419 -13.3881 25.5272 -13.3881 -9.09698 -3.65697 25.5272 -3.65691 48.2551 GPRESSAVG: 7864000 -19.2583 -13.7762 25.6543 -13.3299 -9.09464 -3.56814 25.8441 -3.14246 48.0931 TIMING: 7864000 CPU: 20449.6, 0.0025759/step Wall: 20449.6, 0.00257591/step, 1.52837 hours remaining, 212.250000 MB of memory in use. ENERGY: 7864000 595.7009 1787.2370 1741.2371 103.9369 -212320.0623 18228.8841 0.0000 0.0000 34496.2256 -155366.8408 299.1692 -189863.0664 -155274.1229 299.1334 -10.4310 26.8690 561414.0046 6.5721 6.5801 LDB: ============= START OF LOAD BALANCING ============== 20453.7 LDB: ============== END OF LOAD BALANCING =============== 20453.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20453.7 LDB: ============= START OF LOAD BALANCING ============== 20453.9 LDB: Largest compute 5841 load 0.026370 is 22.1% of average load 0.119133 LDB: Average compute 0.001350 is 1.1% of average load 0.119133 LDB: TIME 20453.9 LOAD: AVG 0.119133 MAX 0.163651 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 20453.9 LOAD: AVG 0.119133 MAX 0.163651 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 20453.9 LOAD: AVG 0.119133 MAX 0.163651 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20453.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20454 PRESSURE: 7865000 81.5621 7.71257 -235.811 7.71077 -12.1165 73.7224 -235.811 73.7226 -58.4157 GPRESSURE: 7865000 62.1888 -56.2394 -270.615 62.2345 58.4526 -1.7235 -180.836 142.752 -21.9883 PRESSAVG: 7865000 -7.77943 -25.4054 -20.9241 -25.4054 -1.16908 15.265 -20.9241 15.265 5.49113 GPRESSAVG: 7865000 -7.82235 -25.2494 -21.0903 -25.3059 -1.19536 15.3768 -21.2971 14.9646 5.67699 TIMING: 7865000 CPU: 20452.2, 0.00258968/step Wall: 20452.2, 0.00258968/step, 1.53582 hours remaining, 213.218750 MB of memory in use. ENERGY: 7865000 602.0152 1747.3282 1716.2891 97.5957 -212333.0753 18280.7795 0.0000 0.0000 34622.8642 -155266.2034 300.2674 -189889.0676 -155176.4317 299.3668 3.6766 32.8844 561791.0191 -1.1525 -1.1136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7865000 WRITING COORDINATES TO DCD FILE MD.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 -96.5721 96.5089 42.7921 96.5087 149.008 107.958 42.7918 107.957 -60.8652 GPRESSURE: 7866000 -51.0301 -0.337873 45.3174 164.209 131.758 151.617 -33.7719 81.845 1.26237 PRESSAVG: 7866000 -53.03 -5.66229 -11.1169 -5.66226 36.004 7.71665 -11.1169 7.7166 12.3925 GPRESSAVG: 7866000 -53.1001 -5.57708 -11.2642 -5.77884 35.9003 7.63828 -10.7817 7.56268 12.2554 TIMING: 7866000 CPU: 20454.8, 0.00259193/step Wall: 20454.8, 0.00259193/step, 1.53644 hours remaining, 213.417969 MB of memory in use. ENERGY: 7866000 622.0030 1746.0236 1727.9596 105.0494 -212495.2411 18410.0551 0.0000 0.0000 34379.0782 -155505.0723 298.1532 -189884.1505 -155410.1303 299.1932 -2.8097 27.3300 563450.5689 -1.5445 -1.6481 PRESSURE: 7867000 -50.4213 122.629 -68.2042 122.629 -2.81966 -190.547 -68.2034 -190.546 180.139 GPRESSURE: 7867000 9.62209 -50.6473 -104.969 261.866 8.28094 -180.976 -53.7548 -215.729 208.498 PRESSAVG: 7867000 1.10176 4.7178 9.05647 4.71782 -28.512 -1.86933 9.05648 -1.86937 28.2766 GPRESSAVG: 7867000 1.17307 4.74778 9.15533 4.27687 -28.5203 -1.91814 8.46501 -1.29915 28.2694 TIMING: 7867000 CPU: 20457.4, 0.00257515/step Wall: 20457.4, 0.00257515/step, 1.52578 hours remaining, 213.417969 MB of memory in use. ENERGY: 7867000 628.5313 1757.3056 1740.7590 102.7645 -212572.7309 18445.6993 0.0000 0.0000 34534.9387 -155362.7325 299.5049 -189897.6712 -155269.5211 299.2009 42.2994 75.4671 560938.1739 0.2888 0.3074 PRESSURE: 7868000 80.2587 -4.29998 -19.1615 -4.29966 316.052 59.4607 -19.1593 59.4616 282.305 GPRESSURE: 7868000 150.769 36.3154 -19.8854 15.3223 332.217 55.5994 16.6454 39.9476 299.877 PRESSAVG: 7868000 12.5532 8.53707 -17.506 8.53707 -23.2856 3.36006 -17.506 3.36007 12.2385 GPRESSAVG: 7868000 12.4523 9.05373 -17.1683 8.30911 -23.1407 3.49982 -17.0811 3.29748 11.9594 TIMING: 7868000 CPU: 20460, 0.00256717/step Wall: 20460, 0.00256717/step, 1.52033 hours remaining, 213.417969 MB of memory in use. ENERGY: 7868000 593.8271 1726.2014 1746.3077 101.3520 -212896.1894 18633.3711 0.0000 0.0000 34478.8414 -155616.2888 299.0184 -190095.1302 -155521.2177 299.0378 226.2051 260.9544 560747.7351 0.5020 0.4237 LDB: ============= START OF LOAD BALANCING ============== 20464 LDB: ============== END OF LOAD BALANCING =============== 20464 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20464 LDB: ============= START OF LOAD BALANCING ============== 20464.3 LDB: Largest compute 5841 load 0.026475 is 22.2% of average load 0.119212 LDB: Average compute 0.001342 is 1.1% of average load 0.119212 LDB: TIME 20464.3 LOAD: AVG 0.119212 MAX 0.16467 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.68 MB LDB: TIME 20464.3 LOAD: AVG 0.119212 MAX 0.16467 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.68 MB LDB: TIME 20464.3 LOAD: AVG 0.119212 MAX 0.16467 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20464.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20464.3 PRESSURE: 7869000 -344.209 14.8117 -108.642 14.8114 -246.119 -110.645 -108.641 -110.644 96.1447 GPRESSURE: 7869000 -311.739 98.9806 -114.378 19.071 -174.456 -72.327 -200.067 -104.402 98.5922 PRESSAVG: 7869000 -7.97026 5.33622 6.1888 5.33623 30.6511 30.8987 6.18883 30.8987 -7.27776 GPRESSAVG: 7869000 -7.9639 5.04462 5.49086 5.84283 30.776 30.4036 6.45963 30.7316 -7.01434 TIMING: 7869000 CPU: 20462.6, 0.00259335/step Wall: 20462.6, 0.00259335/step, 1.53512 hours remaining, 210.191406 MB of memory in use. ENERGY: 7869000 593.8731 1753.4436 1712.6047 108.6919 -212341.2140 17990.3602 0.0000 0.0000 34450.8048 -155731.4357 298.7752 -190182.2405 -155631.8137 298.2418 -164.7281 -129.2011 563018.3395 5.1344 5.2659 PRESSURE: 7870000 -133.498 -12.4156 207.928 -12.4152 109.432 5.92658 207.928 5.92674 102.349 GPRESSURE: 7870000 6.62403 3.85896 247.535 -17.7425 78.7071 -47.3433 153.05 -28.485 90.3121 PRESSAVG: 7870000 -18.935 -14.7541 -15.4643 -14.7541 1.56888 -28.0785 -15.4642 -28.0785 18.9732 GPRESSAVG: 7870000 -19.0836 -14.922 -15.0527 -14.964 1.56348 -28.3024 -16.2857 -27.8391 19.0087 TIMING: 7870000 CPU: 20465.1, 0.00258191/step Wall: 20465.1, 0.00258191/step, 1.52763 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: 7870000 600.8263 1789.6865 1699.7705 107.6095 -212404.5005 18361.3259 0.0000 0.0000 34325.2941 -155519.9878 297.6868 -189845.2818 -155427.2241 298.1006 26.0942 58.5477 561833.6588 0.5357 0.4962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7870000 WRITING COORDINATES TO DCD FILE MD.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 -58.4202 -196.096 22.3588 -196.097 -88.7792 -111.73 22.3592 -111.73 99.6832 GPRESSURE: 7871000 2.12147 -206.948 22.6518 -210.245 -115.558 -138.192 70.4727 -166.237 181.077 PRESSAVG: 7871000 31.6375 -25.9565 2.1653 -25.9565 -17.37 19.7842 2.1653 19.7842 6.36041 GPRESSAVG: 7871000 31.9229 -26.0401 2.45168 -25.8387 -17.3893 20.4806 1.9927 19.4381 6.13642 TIMING: 7871000 CPU: 20467.8, 0.00266013/step Wall: 20467.8, 0.00266013/step, 1.57317 hours remaining, 210.191406 MB of memory in use. ENERGY: 7871000 609.9578 1790.6301 1706.6900 99.2550 -212052.1011 18297.0543 0.0000 0.0000 34441.5475 -155106.9664 298.6950 -189548.5138 -155008.6192 299.3618 -15.8387 22.5466 561939.4198 6.8760 6.8900 PRESSURE: 7872000 90.9932 94.731 146.096 94.7311 -20.9463 -41.1578 146.097 -41.1572 82.7541 GPRESSURE: 7872000 115.307 53.1881 154.348 89.925 76.9329 0.926778 67.0462 -15.7106 77.4999 PRESSAVG: 7872000 2.21813 -32.216 13.0563 -32.216 23.2727 3.9953 13.0563 3.99525 -30.1476 GPRESSAVG: 7872000 2.02024 -32.5413 12.5785 -32.1884 23.3979 3.83822 13.2294 4.18686 -30.1453 TIMING: 7872000 CPU: 20470.4, 0.00257816/step Wall: 20470.4, 0.00257816/step, 1.52398 hours remaining, 210.191406 MB of memory in use. ENERGY: 7872000 599.9293 1786.1276 1728.2884 94.6618 -212273.8062 18369.8611 0.0000 0.0000 34646.5474 -155048.3907 300.4728 -189694.9381 -154955.6209 299.9434 50.9337 89.9133 562157.5779 -1.5523 -1.5757 LDB: ============= START OF LOAD BALANCING ============== 20474.4 LDB: ============== END OF LOAD BALANCING =============== 20474.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20474.4 LDB: ============= START OF LOAD BALANCING ============== 20474.7 LDB: Largest compute 5841 load 0.026843 is 22.5% of average load 0.119099 LDB: Average compute 0.001343 is 1.1% of average load 0.119099 LDB: TIME 20474.7 LOAD: AVG 0.119099 MAX 0.163818 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.215 MB LDB: TIME 20474.7 LOAD: AVG 0.119099 MAX 0.163818 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.289 MB LDB: TIME 20474.7 LOAD: AVG 0.119099 MAX 0.163818 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.289 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20474.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20474.7 PRESSURE: 7873000 82.7144 28.8554 89.3376 28.8555 -84.1997 -67.9181 89.3372 -67.9161 111.854 GPRESSURE: 7873000 102.249 -7.9175 150.058 67.8091 -49.0459 -36.3908 109.781 -60.3561 156.932 PRESSAVG: 7873000 16 -3.81419 1.04734 -3.81422 -23.5141 -2.3213 1.04734 -2.32132 17.9442 GPRESSAVG: 7873000 15.8545 -3.63817 1.24759 -3.842 -23.4882 -2.2123 1.04453 -2.60766 17.9441 TIMING: 7873000 CPU: 20473, 0.00259489/step Wall: 20473, 0.00259489/step, 1.53315 hours remaining, 213.785156 MB of memory in use. ENERGY: 7873000 572.6569 1817.5161 1730.8363 106.1470 -212165.6291 18267.2160 0.0000 0.0000 34458.2604 -155212.9964 298.8399 -189671.2567 -155123.7876 299.8946 36.7895 70.0450 562608.5332 3.4767 3.4368 PRESSURE: 7874000 148.471 -55.2932 124.814 -55.2932 -243.582 10.4566 124.812 10.4567 62.1824 GPRESSURE: 7874000 158.112 7.53754 190.465 -10.5961 -234.055 12.2082 76.7456 22.6811 127.512 PRESSAVG: 7874000 -14.4562 -8.89468 -9.52598 -8.89468 20.6141 -8.21428 -9.52599 -8.21428 -1.93645 GPRESSAVG: 7874000 -14.2493 -8.78162 -9.36982 -8.79108 20.5623 -8.58037 -9.22019 -8.34138 -1.97301 TIMING: 7874000 CPU: 20475.5, 0.00257266/step Wall: 20475.5, 0.00257266/step, 1.5193 hours remaining, 213.984375 MB of memory in use. ENERGY: 7874000 570.7374 1802.0124 1697.9589 97.8539 -212246.2649 18240.1922 0.0000 0.0000 34399.8425 -155437.6676 298.3333 -189837.5101 -155346.5063 299.1582 -10.9765 17.1896 562014.6527 1.4071 1.4467 WRITING COORDINATES TO DCD FILE MD.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: 7875000 -20.4806 -30.4735 3.31857 -30.4731 -192.696 -39.8965 3.31776 -39.8964 -151.528 GPRESSURE: 7875000 -31.6367 3.5417 22.0129 -61.0334 -131.634 14.689 -35.582 -22.5471 -104.944 PRESSAVG: 7875000 -1.82628 5.03313 -10.3694 5.03314 -6.02181 27.0548 -10.3694 27.0548 4.38484 GPRESSAVG: 7875000 -1.99137 4.68373 -10.6552 4.94206 -5.96634 27.2079 -10.3203 27.6177 4.47629 TIMING: 7875000 CPU: 20478.2, 0.00263322/step Wall: 20478.2, 0.00263322/step, 1.55433 hours remaining, 214.109375 MB of memory in use. ENERGY: 7875000 590.5744 1801.6704 1735.2598 104.6850 -212163.7493 18130.9088 0.0000 0.0000 34303.2839 -155497.3671 297.4959 -189800.6510 -155401.3262 298.7130 -121.5685 -89.4049 562562.0888 -1.1544 -1.1605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7875000 PRESSURE: 7876000 171.588 -124.735 40.8914 -124.734 -48.7673 12.6353 40.8909 12.6341 253.872 GPRESSURE: 7876000 206.851 -110.59 66.3709 -105.398 -74.1855 81.4687 -1.12128 -9.50575 348.857 PRESSAVG: 7876000 -9.15356 25.3306 10.5391 25.3306 4.7267 -17.619 10.5391 -17.619 14.0609 GPRESSAVG: 7876000 -8.83387 25.5174 10.8409 24.739 4.46631 -17.4488 10.2514 -17.9287 14.1259 TIMING: 7876000 CPU: 20480.8, 0.00258345/step Wall: 20480.8, 0.00258345/step, 1.52424 hours remaining, 214.109375 MB of memory in use. ENERGY: 7876000 626.2531 1748.2454 1692.2872 102.9065 -213010.5725 18545.8789 0.0000 0.0000 34692.6394 -155602.3621 300.8726 -190295.0015 -155515.7000 298.4187 125.5642 160.5077 561540.9700 3.2113 3.2528 LDB: ============= START OF LOAD BALANCING ============== 20484.8 LDB: ============== END OF LOAD BALANCING =============== 20484.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20484.8 LDB: ============= START OF LOAD BALANCING ============== 20485.1 LDB: Largest compute 5842 load 0.025953 is 21.8% of average load 0.119211 LDB: Average compute 0.001344 is 1.1% of average load 0.119211 LDB: TIME 20485.1 LOAD: AVG 0.119211 MAX 0.162962 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 20485.1 LOAD: AVG 0.119211 MAX 0.162962 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: TIME 20485.1 LOAD: AVG 0.119211 MAX 0.162962 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20485.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20485.1 PRESSURE: 7877000 99.0502 90.6964 68.344 90.6956 -97.4028 34.6049 68.3446 34.605 -55.3275 GPRESSURE: 7877000 196.602 61.9925 135.281 143.017 -129.61 57.7518 -50.2366 57.6235 -28.6189 PRESSAVG: 7877000 31.8521 12.2806 17.228 12.2806 -7.54138 4.08288 17.228 4.08287 -5.61364 GPRESSAVG: 7877000 31.5237 12.2601 16.8302 12.3891 -7.41632 4.0758 16.9509 3.88989 -5.65153 TIMING: 7877000 CPU: 20483.4, 0.00258588/step Wall: 20483.4, 0.00258588/step, 1.52495 hours remaining, 211.863281 MB of memory in use. ENERGY: 7877000 633.4614 1768.2004 1704.5335 91.2283 -212779.2690 18412.6358 0.0000 0.0000 34458.5431 -155710.6665 298.8424 -190169.2096 -155613.1073 299.0433 -17.8934 12.7911 560971.1784 6.2324 6.1519 PRESSURE: 7878000 -24.8164 28.4279 -144.559 28.4269 -188.579 -36.2561 -144.561 -36.2546 -238.981 GPRESSURE: 7878000 -25.2588 14.3986 -146.595 -41.9933 -177.176 5.64524 -140.376 9.07198 -149.164 PRESSAVG: 7878000 -14.9403 3.81852 -7.4535 3.81856 33.6159 -5.39312 -7.4535 -5.39314 -3.26315 GPRESSAVG: 7878000 -15.1331 3.82949 -7.69169 3.99058 33.7785 -5.54436 -6.93725 -5.03757 -3.13892 TIMING: 7878000 CPU: 20485.9, 0.00257212/step Wall: 20485.9, 0.00257212/step, 1.51612 hours remaining, 212.066406 MB of memory in use. ENERGY: 7878000 595.1456 1850.0632 1718.2438 105.5188 -211692.2938 18031.8021 0.0000 0.0000 34212.6011 -155178.9192 296.7094 -189391.5203 -155087.3083 298.9860 -150.7923 -117.1997 562702.1026 5.1375 5.1688 PRESSURE: 7879000 -138.21 -20.21 4.78543 -20.2097 53.6786 -99.6935 4.78462 -99.6943 -100.811 GPRESSURE: 7879000 -72.4485 16.5691 55.033 -30.2671 105.021 -73.9855 54.8966 -115.254 -105.916 PRESSAVG: 7879000 19.2252 1.70593 -20.7596 1.70592 -12.4148 18.1266 -20.7596 18.1266 5.81498 GPRESSAVG: 7879000 19.4069 1.70624 -20.636 1.95879 -12.3984 18.3104 -21.167 17.7385 5.68299 TIMING: 7879000 CPU: 20488.5, 0.0025756/step Wall: 20488.5, 0.0025756/step, 1.51746 hours remaining, 212.066406 MB of memory in use. ENERGY: 7879000 605.9458 1794.5191 1711.5578 118.3562 -212553.4324 18048.7898 0.0000 0.0000 34836.0309 -155438.2329 302.1161 -190274.2638 -155343.9921 299.3771 -61.7809 -24.4480 559367.2751 4.2085 4.2305 PRESSURE: 7880000 -46.9385 -199.49 -144.857 -199.49 34.6088 69.2355 -144.858 69.2349 -148.459 GPRESSURE: 7880000 -34.2796 -169.19 -134.367 -166.575 106.771 132.791 -158.985 26.689 -138.245 PRESSAVG: 7880000 -23.3696 -1.07636 -15.6624 -1.07635 18.6078 16.2942 -15.6624 16.2942 0.75379 GPRESSAVG: 7880000 -23.3992 -0.979291 -16.0539 -1.2892 18.33 16.1891 -15.8856 16.6793 0.86159 TIMING: 7880000 CPU: 20491.1, 0.00257681/step Wall: 20491.1, 0.00257681/step, 1.51745 hours remaining, 212.066406 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 559.8687 1738.7937 1721.7622 106.4081 -211861.8103 18120.6244 0.0000 0.0000 34382.6145 -155231.7387 298.1839 -189614.3532 -155133.9685 299.4355 -53.5962 -21.9176 563001.3154 -1.3360 -1.4025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7880000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7880000 WRITING COORDINATES TO RESTART FILE AT STEP 7880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20495.1 LDB: ============== END OF LOAD BALANCING =============== 20495.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20495.1 LDB: ============= START OF LOAD BALANCING ============== 20495.4 LDB: Largest compute 5842 load 0.026663 is 22.4% of average load 0.119147 LDB: Average compute 0.001343 is 1.1% of average load 0.119147 LDB: TIME 20495.4 LOAD: AVG 0.119147 MAX 0.164389 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.426 MB LDB: TIME 20495.4 LOAD: AVG 0.119147 MAX 0.164389 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: TIME 20495.4 LOAD: AVG 0.119147 MAX 0.164389 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: ============== END OF LOAD BALANCING =============== 20495.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20495.4 PRESSURE: 7881000 66.0995 89.3979 -134.642 89.3989 -75.8915 69.1696 -134.643 69.1699 -203.182 GPRESSURE: 7881000 136.166 -11.7224 -110.235 125.253 -88.7164 -12.672 -123.545 38.5084 -158.83 PRESSAVG: 7881000 -6.27499 -2.56758 -16.3986 -2.5676 -7.7405 25.2869 -16.3987 25.2869 -3.8107 GPRESSAVG: 7881000 -5.90564 -2.63914 -16.4667 -2.2693 -7.87213 25.4222 -16.2142 25.2427 -3.83351 TIMING: 7881000 CPU: 20493.7, 0.00261405/step Wall: 20493.7, 0.00261405/step, 1.53866 hours remaining, 210.585938 MB of memory in use. ENERGY: 7881000 642.7021 1839.7104 1702.8440 89.5374 -212166.2856 18198.8316 0.0000 0.0000 34409.3020 -155283.3581 298.4153 -189692.6601 -155190.1939 298.9896 -70.9914 -37.1269 561993.1631 -5.9421 -5.8704 PRESSURE: 7882000 -123.026 -61.8608 -68.9696 -61.8603 -342.965 103.821 -68.9673 103.82 26.3559 GPRESSURE: 7882000 -87.3976 -40.7738 -101.613 -95.8476 -310.172 106.049 -93.977 55.1067 55.115 PRESSAVG: 7882000 -19.1037 -17.081 -17.3373 -17.081 -10.9541 12.9088 -17.3373 12.9088 46.8165 GPRESSAVG: 7882000 -19.1705 -17.0068 -17.2325 -17.8253 -10.6837 12.8599 -17.2589 12.5879 46.5946 TIMING: 7882000 CPU: 20496.3, 0.00257502/step Wall: 20496.3, 0.00257502/step, 1.51497 hours remaining, 210.785156 MB of memory in use. ENERGY: 7882000 572.0480 1736.8039 1738.9721 103.2973 -212085.8859 17974.3650 0.0000 0.0000 34525.4222 -155434.9774 299.4224 -189960.3996 -155338.3813 299.5185 -146.5449 -114.1515 562272.6987 5.5862 5.5801 PRESSURE: 7883000 137.88 171.98 -58.0717 171.979 -252.026 59.8098 -58.0726 59.8108 25.1558 GPRESSURE: 7883000 113.469 275.387 -86.1204 64.2569 -140.623 -11.2759 -19.297 43.46 52.1579 PRESSAVG: 7883000 -15.6734 3.84172 -6.30965 3.84166 -38.3774 -25.437 -6.30964 -25.437 17.7472 GPRESSAVG: 7883000 -15.7346 3.8089 -6.58626 4.07669 -37.9466 -25.277 -6.17719 -25.3505 17.5803 TIMING: 7883000 CPU: 20498.8, 0.00257043/step Wall: 20498.8, 0.00257043/step, 1.51155 hours remaining, 210.785156 MB of memory in use. ENERGY: 7883000 589.1584 1833.1808 1708.5853 102.9193 -212098.2226 18214.0969 0.0000 0.0000 34625.6901 -155024.5918 300.2919 -189650.2819 -154936.8042 299.6248 -29.6636 8.3344 562072.3492 -12.1012 -12.0336 PRESSURE: 7884000 -8.35949 -16.4046 -74.0268 -16.4047 -387.173 53.3759 -74.0274 53.3757 40.1986 GPRESSURE: 7884000 18.0219 -82.1195 -59.5849 31.667 -323.254 88.4669 -9.06004 13.1709 45.7462 PRESSAVG: 7884000 10.236 -0.745196 1.36832 -0.745211 -32.152 15.443 1.36832 15.443 25.4331 GPRESSAVG: 7884000 10.1076 -0.578279 1.89076 -0.882722 -32.5309 15.4916 1.19307 15.756 25.9247 TIMING: 7884000 CPU: 20501.4, 0.0025727/step Wall: 20501.4, 0.0025727/step, 1.51217 hours remaining, 210.785156 MB of memory in use. ENERGY: 7884000 579.9665 1807.0900 1724.4755 111.0901 -212149.0280 17808.0804 0.0000 0.0000 34735.5907 -155382.7348 301.2451 -190118.3255 -155285.8712 299.2986 -118.4448 -86.4953 560064.2091 1.1724 1.1671 LDB: ============= START OF LOAD BALANCING ============== 20505.4 LDB: ============== END OF LOAD BALANCING =============== 20505.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20505.4 LDB: ============= START OF LOAD BALANCING ============== 20505.7 LDB: Largest compute 5842 load 0.025903 is 21.7% of average load 0.119141 LDB: Average compute 0.001347 is 1.1% of average load 0.119141 LDB: TIME 20505.7 LOAD: AVG 0.119141 MAX 0.164875 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 20505.7 LOAD: AVG 0.119141 MAX 0.164875 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: TIME 20505.7 LOAD: AVG 0.119141 MAX 0.164875 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20505.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20505.7 WRITING COORDINATES TO DCD FILE MD.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: 7885000 -158.301 -27.2476 -24.2424 -27.2477 -30.3439 40.7502 -24.2428 40.7498 -107.852 GPRESSURE: 7885000 -131.489 12.4205 55.2657 16.1373 8.21397 -37.2193 -99.4512 -13.2998 -70.0228 PRESSAVG: 7885000 4.8966 5.06243 -18.1695 5.06239 -1.66129 16.6554 -18.1695 16.6554 -2.71927 GPRESSAVG: 7885000 5.10777 4.80842 -18.2608 5.15053 -1.48292 16.5314 -18.2759 15.8029 -2.82294 TIMING: 7885000 CPU: 20504.2, 0.00276346/step Wall: 20504.2, 0.00276346/step, 1.62353 hours remaining, 212.707031 MB of memory in use. ENERGY: 7885000 616.6204 1788.4902 1727.1049 97.8555 -212384.6008 18272.8223 0.0000 0.0000 34452.5604 -155429.1471 298.7905 -189881.7075 -155334.3069 299.3336 -98.8325 -64.4327 562979.9664 0.1720 0.2673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7885000 PRESSURE: 7886000 80.8711 24.5125 -122.327 24.5133 248.146 -16.4583 -122.327 -16.4592 187.914 GPRESSURE: 7886000 110.689 9.33963 -90.3143 7.80486 312.242 102.802 -89.6975 -76.2623 200.597 PRESSAVG: 7886000 -29.6001 -39.944 13.2143 -39.944 19.9875 5.88793 13.2143 5.88794 10.1589 GPRESSAVG: 7886000 -30.0055 -40.0031 13.0734 -39.3871 20.0794 6.39274 13.0653 5.94305 10.5028 TIMING: 7886000 CPU: 20506.7, 0.00256842/step Wall: 20506.7, 0.00256842/step, 1.50823 hours remaining, 212.707031 MB of memory in use. ENERGY: 7886000 620.8809 1806.8307 1746.8000 109.5171 -212982.6683 18762.6866 0.0000 0.0000 34455.1736 -155480.7794 298.8131 -189935.9531 -155398.2952 299.0248 172.3104 207.8429 562488.5273 0.1821 0.1923 PRESSURE: 7887000 74.1925 61.8409 -136.123 61.8416 -57.314 -31.8025 -136.123 -31.8043 167.407 GPRESSURE: 7887000 121.493 -24.4104 -102.636 124.217 -57.3359 -71.287 -192.864 -83.7315 233.26 PRESSAVG: 7887000 2.44971 7.1733 -14.9821 7.17332 -12.0737 -8.11063 -14.9821 -8.11067 13.6197 GPRESSAVG: 7887000 2.57702 7.13876 -15.2833 7.43 -12.0266 -8.64336 -14.8769 -7.62518 13.7041 TIMING: 7887000 CPU: 20509.3, 0.00257516/step Wall: 20509.3, 0.00257516/step, 1.51147 hours remaining, 212.707031 MB of memory in use. ENERGY: 7887000 598.5856 1816.8025 1740.9082 106.7502 -212777.6216 18608.6837 0.0000 0.0000 34643.5398 -155262.3516 300.4467 -189905.8914 -155171.9501 299.2009 61.4285 99.1389 562080.7443 1.3319 1.4182 PRESSURE: 7888000 85.7461 -101.282 16.2359 -101.281 68.0552 -213.796 16.2373 -213.795 -46.1627 GPRESSURE: 7888000 133.418 -116.18 62.207 -3.04748 100.531 -118.507 -8.58695 -294.269 -32.8155 PRESSAVG: 7888000 6.91593 6.05336 -28.7761 6.05335 -9.71473 -12.6977 -28.7761 -12.6977 5.82316 GPRESSAVG: 7888000 6.95197 5.98259 -28.6085 6.05747 -9.67814 -12.5899 -28.7818 -12.8522 5.62267 TIMING: 7888000 CPU: 20511.9, 0.00256851/step Wall: 20511.9, 0.00256851/step, 1.50686 hours remaining, 212.707031 MB of memory in use. ENERGY: 7888000 626.5424 1769.7443 1746.3275 105.3862 -212414.2308 18261.1584 0.0000 0.0000 34491.9523 -155413.1197 299.1321 -189905.0720 -155319.4559 298.7667 35.8795 67.0446 561146.6507 1.0081 0.9655 LDB: ============= START OF LOAD BALANCING ============== 20515.9 LDB: ============== END OF LOAD BALANCING =============== 20515.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20515.9 LDB: ============= START OF LOAD BALANCING ============== 20516.2 LDB: Largest compute 5842 load 0.026656 is 22.4% of average load 0.119203 LDB: Average compute 0.001345 is 1.1% of average load 0.119203 LDB: TIME 20516.2 LOAD: AVG 0.119203 MAX 0.164207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.387 MB LDB: TIME 20516.2 LOAD: AVG 0.119203 MAX 0.164207 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.387 MB LDB: TIME 20516.2 LOAD: AVG 0.119203 MAX 0.164207 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20516.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20516.2 PRESSURE: 7889000 -100.387 -54.28 83.2031 -54.2803 -142.403 -39.8312 83.2026 -39.8311 -51.3945 GPRESSURE: 7889000 -121.156 -43.5886 44.6145 -13.7129 -20.9709 67.8426 50.7433 -85.3311 -52.764 PRESSAVG: 7889000 -5.82315 -22.7491 17.7398 -22.7491 -11.343 11.4818 17.7397 11.4818 23.9654 GPRESSAVG: 7889000 -5.76665 -22.3294 17.5238 -23.0911 -11.2033 11.7292 17.659 11.1834 23.8525 TIMING: 7889000 CPU: 20514.5, 0.00259113/step Wall: 20514.5, 0.00259113/step, 1.51941 hours remaining, 211.355469 MB of memory in use. ENERGY: 7889000 595.9216 1768.1306 1742.7877 102.0257 -211962.7716 18086.6390 0.0000 0.0000 34326.8386 -155340.4284 297.7001 -189667.2670 -155249.7254 299.0948 -98.0614 -64.9638 562350.8372 2.2664 2.2942 WRITING COORDINATES TO DCD FILE MD.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: 7890000 83.2373 166.915 -87.3625 166.915 13.9086 -21.5529 -87.3624 -21.5523 382.124 GPRESSURE: 7890000 59.7298 131.423 -225.808 145.592 121.344 7.33239 -26.5298 -87.2395 392.444 PRESSAVG: 7890000 -18.5821 4.27855 -0.175548 4.2786 -21.0317 6.70535 -0.175561 6.70536 28.4087 GPRESSAVG: 7890000 -18.8313 3.9229 -0.131136 4.3634 -21.166 6.41424 -0.203782 6.88076 28.5758 TIMING: 7890000 CPU: 20517.1, 0.00259807/step Wall: 20517.1, 0.00259807/step, 1.52276 hours remaining, 211.554688 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: 7890000 589.4182 1795.8811 1741.1154 113.6872 -212542.9299 18384.9387 0.0000 0.0000 34634.0015 -155283.8878 300.3640 -189917.8893 -155196.5086 299.9205 159.7565 191.1726 560147.3775 -3.7350 -3.8072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7890000 PRESSURE: 7891000 -388.325 -22.2266 37.3503 -22.2272 -94.964 -47.2352 37.3487 -47.2354 -309.285 GPRESSURE: 7891000 -319.666 -12.8019 -49.2045 -42.5262 -128.874 -3.07455 64.7199 48.3755 -262.186 PRESSAVG: 7891000 -20.7471 -17.4573 5.70114 -17.4573 -6.19552 0.4065 5.70114 0.406522 32.2984 GPRESSAVG: 7891000 -20.4779 -17.6645 5.9318 -17.4368 -6.39866 0.254931 5.56007 0.800325 32.5219 TIMING: 7891000 CPU: 20519.6, 0.00257393/step Wall: 20519.6, 0.00257393/step, 1.50789 hours remaining, 211.554688 MB of memory in use. ENERGY: 7891000 603.3895 1804.8352 1723.4163 89.5982 -211811.5693 17778.7677 0.0000 0.0000 34449.0371 -155362.5252 298.7599 -189811.5623 -155267.3818 299.3686 -264.1914 -236.9086 562179.8576 1.7852 1.8818 PRESSURE: 7892000 -50.1762 -38.9898 -88.3182 -38.9896 115.363 -7.58596 -88.3189 -7.58673 -205.443 GPRESSURE: 7892000 -13.1036 53.3648 -60.6187 -14.8698 125.648 -44.8862 -83.2595 64.6064 -153.224 PRESSAVG: 7892000 -7.83652 -15.5108 -9.45453 -15.5108 -2.58856 10.3747 -9.4545 10.3747 13.5637 GPRESSAVG: 7892000 -7.64041 -15.0066 -9.56923 -15.9525 -2.4152 10.6729 -9.40965 10.0591 13.2679 TIMING: 7892000 CPU: 20522.2, 0.00257197/step Wall: 20522.2, 0.00257197/step, 1.50603 hours remaining, 211.554688 MB of memory in use. ENERGY: 7892000 619.8384 1761.3570 1699.4424 108.7851 -212459.6029 18301.9949 0.0000 0.0000 34291.0441 -155677.1411 297.3897 -189968.1851 -155582.5652 298.8775 -46.7520 -13.5599 563323.4251 1.0462 1.0708 LDB: ============= START OF LOAD BALANCING ============== 20526.3 LDB: ============== END OF LOAD BALANCING =============== 20526.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20526.3 LDB: ============= START OF LOAD BALANCING ============== 20526.5 LDB: Largest compute 5841 load 0.026386 is 22.1% of average load 0.119186 LDB: Average compute 0.001345 is 1.1% of average load 0.119186 LDB: TIME 20526.5 LOAD: AVG 0.119186 MAX 0.163041 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 20526.5 LOAD: AVG 0.119186 MAX 0.163041 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.66 MB LDB: TIME 20526.5 LOAD: AVG 0.119186 MAX 0.163041 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.66 MB LDB: ============== END OF LOAD BALANCING =============== 20526.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20526.5 PRESSURE: 7893000 -156.786 29.946 -134.165 29.946 -288.958 -73.0048 -134.164 -73.0042 79.2368 GPRESSURE: 7893000 -125.258 85.9359 -181.958 111.937 -256.335 -48.4538 -103.319 -84.7868 115.78 PRESSAVG: 7893000 -11.3913 -15.4967 -0.413994 -15.4967 9.17846 16.0714 -0.414012 16.0714 -11.7088 GPRESSAVG: 7893000 -11.4656 -15.7323 -0.517054 -14.9062 9.33369 15.8761 -0.119977 16.182 -11.6395 TIMING: 7893000 CPU: 20524.8, 0.0025839/step Wall: 20524.8, 0.0025839/step, 1.5123 hours remaining, 211.929688 MB of memory in use. ENERGY: 7893000 604.2196 1739.8846 1741.1391 98.4941 -212388.3125 18309.8887 0.0000 0.0000 34477.8999 -155416.7865 299.0102 -189894.6864 -155324.0011 299.2707 -122.1689 -88.6041 562284.1526 -4.6406 -4.5905 PRESSURE: 7894000 -250.111 5.23356 -42.8299 5.23409 -88.5364 -84.0226 -42.8285 -84.0215 98.6504 GPRESSURE: 7894000 -214.343 102.852 -81.7451 -4.82161 -69.7687 -56.576 -52.1397 -75.3362 144.169 PRESSAVG: 7894000 -14.6322 -3.19673 41.3769 -3.19673 5.75992 -7.79868 41.377 -7.79871 22.4314 GPRESSAVG: 7894000 -14.7099 -3.22613 41.3346 -3.24047 5.80349 -7.50811 41.4703 -7.64335 22.4802 TIMING: 7894000 CPU: 20527.4, 0.00256946/step Wall: 20527.4, 0.00256946/step, 1.50313 hours remaining, 212.132812 MB of memory in use. ENERGY: 7894000 612.6679 1810.0328 1720.7072 101.0155 -212159.3895 18189.8585 0.0000 0.0000 34295.9200 -155429.1876 297.4320 -189725.1076 -155336.3826 299.2263 -79.9991 -46.6476 562681.1753 4.5197 4.5246 PRESSURE: 7895000 -55.9782 28.7838 -70.9403 28.7851 -61.5348 -110.395 -70.9406 -110.395 21.5535 GPRESSURE: 7895000 -68.657 81.8581 -91.2666 -45.6442 -9.89848 -7.51682 -13.8045 -97.7631 91.878 PRESSAVG: 7895000 -15.1465 -1.83153 21.5977 -1.83151 -7.00931 -0.839589 21.5977 -0.839603 25.184 GPRESSAVG: 7895000 -15.3313 -1.95288 21.6778 -2.07483 -6.96222 -0.659307 20.9372 -1.12367 25.4043 TIMING: 7895000 CPU: 20529.9, 0.00257806/step Wall: 20529.9, 0.00257806/step, 1.50745 hours remaining, 212.132812 MB of memory in use. ENERGY: 7895000 578.4730 1841.3368 1730.3561 90.2738 -212427.3794 18229.4179 0.0000 0.0000 34210.6197 -155746.9021 296.6922 -189957.5218 -155644.8081 298.5371 -31.9865 4.4408 560331.0337 1.0094 1.0369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7895000 WRITING COORDINATES TO DCD FILE MD.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 269.809 61.5813 -96.8085 61.5814 -8.86618 44.5975 -96.8075 44.5974 46.009 GPRESSURE: 7896000 302.781 52.7502 -8.56913 95.743 37.0846 15.783 -122.753 50.8884 74.0852 PRESSAVG: 7896000 8.46449 17.0922 -18.9411 17.0922 9.1127 -19.1366 -18.9411 -19.1366 -28.2727 GPRESSAVG: 7896000 8.83537 17.208 -18.5487 17.268 8.78338 -19.1223 -18.907 -19.4329 -28.2847 TIMING: 7896000 CPU: 20532.5, 0.00259411/step Wall: 20532.5, 0.00259411/step, 1.51611 hours remaining, 212.132812 MB of memory in use. ENERGY: 7896000 586.1851 1819.9727 1713.3711 104.9893 -212300.9735 18337.7337 0.0000 0.0000 34269.4223 -155469.2994 297.2022 -189738.7216 -155369.8802 298.1415 102.3173 137.9838 561897.9076 -3.5652 -3.5553 LDB: ============= START OF LOAD BALANCING ============== 20536.6 LDB: ============== END OF LOAD BALANCING =============== 20536.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20536.6 LDB: ============= START OF LOAD BALANCING ============== 20536.8 LDB: Largest compute 5841 load 0.026090 is 21.9% of average load 0.119109 LDB: Average compute 0.001346 is 1.1% of average load 0.119109 LDB: TIME 20536.8 LOAD: AVG 0.119109 MAX 0.162252 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 20536.8 LOAD: AVG 0.119109 MAX 0.162252 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 20536.8 LOAD: AVG 0.119109 MAX 0.162252 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 20536.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20536.9 PRESSURE: 7897000 -180.154 -134.505 -4.82437 -134.506 -186.536 -40.0797 -4.82343 -40.0789 -213.421 GPRESSURE: 7897000 -106.808 -3.48092 -45.4556 -273.017 -184.686 -76.8039 54.857 24.4128 -187.19 PRESSAVG: 7897000 -25.7535 -15.8732 27.6299 -15.8732 -0.392505 10.7121 27.6299 10.7122 20.1579 GPRESSAVG: 7897000 -25.5893 -15.9497 27.1008 -15.9992 -0.420441 10.8322 27.8463 11.0666 19.9713 TIMING: 7897000 CPU: 20535.1, 0.00258956/step Wall: 20535.1, 0.00258956/step, 1.51274 hours remaining, 210.785156 MB of memory in use. ENERGY: 7897000 595.1010 1834.1758 1728.5787 102.8516 -212113.9991 18049.8602 0.0000 0.0000 34482.9775 -155320.4542 299.0543 -189803.4317 -155227.1408 298.9335 -193.3704 -159.5611 562102.4978 -1.9960 -2.0128 PRESSURE: 7898000 -76.9588 0.508809 -47.1303 0.50941 -206.464 82.7674 -47.1279 82.7668 -130.636 GPRESSURE: 7898000 -31.5639 0.25413 2.74778 13.1122 -151.438 6.81252 -45.5237 228.418 -126.784 PRESSAVG: 7898000 -6.26239 16.2861 32.8012 16.2861 -4.87823 -25.7253 32.8012 -25.7253 16.9524 GPRESSAVG: 7898000 -6.53705 15.9537 33.1406 16.3836 -4.84086 -25.931 32.5909 -25.2981 17.1635 TIMING: 7898000 CPU: 20537.7, 0.00257526/step Wall: 20537.7, 0.00257526/step, 1.50367 hours remaining, 210.988281 MB of memory in use. ENERGY: 7898000 587.2379 1748.8361 1716.7496 93.4388 -212385.0068 18051.4450 0.0000 0.0000 34488.4573 -155698.8420 299.1018 -190187.2994 -155611.8365 298.7690 -138.0197 -103.2619 561888.6543 1.9373 1.9285 PRESSURE: 7899000 -99.8965 12.4556 -29.0789 12.4553 -227.873 77.5054 -29.0787 77.5055 -31.2977 GPRESSURE: 7899000 -14.4728 43.0675 5.44707 -62.1587 -209.723 108.887 -146.84 11.8791 -37.176 PRESSAVG: 7899000 8.62157 -30.5336 20.5338 -30.5336 -10.2673 -2.34848 20.5338 -2.34847 -5.20919 GPRESSAVG: 7899000 8.442 -30.5791 21.0287 -30.2935 -10.4114 -2.21439 20.514 -2.81386 -5.20796 TIMING: 7899000 CPU: 20540.3, 0.00257212/step Wall: 20540.3, 0.00257212/step, 1.50111 hours remaining, 210.988281 MB of memory in use. ENERGY: 7899000 629.2360 1834.6928 1712.6277 98.3176 -212087.5650 18148.5638 0.0000 0.0000 34556.4090 -155107.7182 299.6911 -189664.1272 -155008.8477 299.2813 -119.6892 -87.1240 562973.0061 -2.2850 -2.3924 WRITING VELOCITIES TO RESTART FILE AT STEP 7900000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7900000 WRITING COORDINATES TO RESTART FILE AT STEP 7900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7900000 -155.755 57.2903 -125.264 57.2903 -234.992 -20.3903 -125.263 -20.3908 2.17789 GPRESSURE: 7900000 -121.5 78.0414 -36.5399 7.72927 -175.699 -46.1982 -172.208 27.4021 8.19126 PRESSAVG: 7900000 15.2769 -51.0057 12.5068 -51.0057 -2.2558 -20.3605 12.5068 -20.3605 2.72548 GPRESSAVG: 7900000 15.4288 -51.1424 12.2076 -51.4814 -2.23508 -20.0796 12.4577 -20.2146 2.79749 TIMING: 7900000 CPU: 20543.4, 0.00307297/step Wall: 20543.4, 0.00307297/step, 1.79257 hours remaining, 211.113281 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: 7900000 592.6000 1756.8847 1716.1853 110.5946 -211870.8144 17929.2673 0.0000 0.0000 34492.1039 -155273.1786 299.1334 -189765.2825 -155175.3770 299.7349 -129.5230 -96.3361 562595.4847 5.2489 5.3304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7900000 LDB: ============= START OF LOAD BALANCING ============== 20547.4 LDB: ============== END OF LOAD BALANCING =============== 20547.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20547.4 LDB: ============= START OF LOAD BALANCING ============== 20547.7 LDB: Largest compute 5842 load 0.026656 is 22.4% of average load 0.119053 LDB: Average compute 0.001344 is 1.1% of average load 0.119053 LDB: TIME 20547.7 LOAD: AVG 0.119053 MAX 0.162529 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 20547.7 LOAD: AVG 0.119053 MAX 0.162529 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 20547.7 LOAD: AVG 0.119053 MAX 0.162529 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 20547.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20547.7 PRESSURE: 7901000 -27.1356 89.0416 81.0294 89.0427 52.5818 40.0483 81.0275 40.0474 -99.2541 GPRESSURE: 7901000 42.2262 108.637 22.2185 86.1922 59.8442 62.247 74.5258 15.9392 -70.0941 PRESSAVG: 7901000 5.57486 24.7052 -15.6257 24.7053 -17.8433 34.4844 -15.6257 34.4843 7.74414 GPRESSAVG: 7901000 5.49281 25.0634 -16.2573 24.9446 -17.7991 33.9232 -15.1814 34.8394 8.01451 TIMING: 7901000 CPU: 20546, 0.00261002/step Wall: 20546, 0.00261002/step, 1.52179 hours remaining, 212.128906 MB of memory in use. ENERGY: 7901000 616.7259 1761.3596 1734.8531 106.8255 -212445.5887 18312.3886 0.0000 0.0000 34764.9329 -155148.5031 301.4995 -189913.4360 -155047.5417 300.3632 -24.6027 10.6588 561295.5361 -1.5081 -1.4306 PRESSURE: 7902000 219.443 -151.601 -195.618 -151.6 -35.3002 162.471 -195.618 162.471 -74.7142 GPRESSURE: 7902000 292.059 -180.247 -163.994 -174.393 -37.9327 142.703 -243.036 188.723 -36.9704 PRESSAVG: 7902000 27.9758 1.80389 21.7543 1.80388 -20.531 -17.263 21.7543 -17.263 18.1302 GPRESSAVG: 7902000 27.9394 1.82772 22.5376 1.78938 -20.3019 -17.1824 20.8635 -17.452 18.0734 TIMING: 7902000 CPU: 20548.5, 0.00257492/step Wall: 20548.5, 0.00257492/step, 1.50061 hours remaining, 212.128906 MB of memory in use. ENERGY: 7902000 590.9494 1787.7026 1745.7730 103.8902 -212147.5165 18151.7555 0.0000 0.0000 34548.3082 -155219.1376 299.6208 -189767.4458 -155123.3671 299.4478 36.4763 72.3854 562091.9068 8.5250 8.5703 PRESSURE: 7903000 -304.902 34.8636 0.665822 34.8635 -132.045 69.1759 0.665647 69.1775 -206.586 GPRESSURE: 7903000 -271.396 -23.0008 -22.8734 -37.7653 -187.523 -0.904041 -34.6369 153.176 -93.8827 PRESSAVG: 7903000 -30.8902 11.7575 -24.5543 11.7575 9.69385 -2.01439 -24.5543 -2.01439 29.9302 GPRESSAVG: 7903000 -30.7218 11.8631 -25.31 11.7202 9.73785 -2.10397 -24.0326 -1.78073 29.6825 TIMING: 7903000 CPU: 20551.1, 0.00257483/step Wall: 20551.1, 0.00257483/step, 1.49984 hours remaining, 212.128906 MB of memory in use. ENERGY: 7903000 606.1040 1818.5697 1730.9303 105.0405 -212214.9222 18057.7902 0.0000 0.0000 34556.4867 -155340.0009 299.6918 -189896.4875 -155235.5946 299.6512 -214.5110 -184.2672 562852.9591 2.9113 2.8995 PRESSURE: 7904000 -79.2767 42.4078 -109.725 42.4081 100.56 -78.9372 -109.724 -78.9355 -204.477 GPRESSURE: 7904000 -25.934 69.6478 -117.983 -37.3766 183.408 -150.977 -54.4946 -85.2288 -239.358 PRESSAVG: 7904000 -11.3118 -9.4119 9.5238 -9.41188 5.0083 -19.1728 9.52379 -19.1728 -0.342408 GPRESSAVG: 7904000 -11.6186 -9.27783 10.0093 -9.82201 5.15515 -18.8821 9.43509 -19.2287 -0.376178 TIMING: 7904000 CPU: 20553.7, 0.00257503/step Wall: 20553.7, 0.00257503/step, 1.49924 hours remaining, 212.128906 MB of memory in use. ENERGY: 7904000 603.4073 1790.5047 1734.3764 107.0384 -212257.8028 18213.9682 0.0000 0.0000 34562.4022 -155246.1056 299.7431 -189808.5078 -155162.1411 299.4031 -61.0644 -27.2948 561359.7093 -2.2153 -2.2799 LDB: ============= START OF LOAD BALANCING ============== 20557.7 LDB: ============== END OF LOAD BALANCING =============== 20557.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20557.7 LDB: ============= START OF LOAD BALANCING ============== 20558 LDB: Largest compute 5842 load 0.026635 is 22.4% of average load 0.119035 LDB: Average compute 0.001351 is 1.1% of average load 0.119035 LDB: TIME 20558 LOAD: AVG 0.119035 MAX 0.16259 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.422 MB LDB: TIME 20558 LOAD: AVG 0.119035 MAX 0.16259 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.621 MB LDB: TIME 20558 LOAD: AVG 0.119035 MAX 0.16259 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20558 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20558 PRESSURE: 7905000 57.2458 -61.4662 -23.6553 -61.4674 26.9866 70.8347 -23.6552 70.8339 -174.96 GPRESSURE: 7905000 130.062 -114.767 -36.4757 -47.5113 -25.8204 64.8612 -13.2753 56.6108 -105.605 PRESSAVG: 7905000 1.48158 -10.1918 0.988317 -10.1917 26.6142 1.48894 0.98833 1.48899 -31.6237 GPRESSAVG: 7905000 1.54762 -10.4331 0.939574 -9.85668 26.5789 1.15721 0.868616 1.84338 -31.6007 TIMING: 7905000 CPU: 20556.3, 0.00259106/step Wall: 20556.3, 0.00259106/step, 1.50785 hours remaining, 211.554688 MB of memory in use. ENERGY: 7905000 631.7703 1795.4964 1720.4867 100.6831 -212608.0055 18304.5621 0.0000 0.0000 34491.0546 -155563.9523 299.1243 -190055.0069 -155470.1364 299.1106 -30.2427 -0.4544 561197.8250 -1.1760 -1.1580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7905000 WRITING VELOCITIES TO RESTART FILE AT STEP 7905000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7905000 WRITING COORDINATES TO RESTART FILE AT STEP 7905000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7906000 -422.524 57.9021 -97.0254 57.9023 -211.995 -34.8774 -97.0252 -34.8765 -250.85 GPRESSURE: 7906000 -378.391 -35.2388 -68.0634 114.595 -194.74 -52.9106 -121.744 -41.3864 -222.805 PRESSAVG: 7906000 22.6898 -6.29008 23.9495 -6.29007 -41.21 20.2439 23.9495 20.2438 31.3001 GPRESSAVG: 7906000 22.5516 -6.10625 23.9983 -6.01232 -41.3238 20.3677 23.7631 19.9042 31.3578 TIMING: 7906000 CPU: 20558.9, 0.00262001/step Wall: 20558.9, 0.00262001/step, 1.52397 hours remaining, 211.554688 MB of memory in use. ENERGY: 7906000 621.2288 1758.2278 1721.8092 95.7228 -211716.8085 17824.3393 0.0000 0.0000 34645.0678 -155050.4128 300.4600 -189695.4806 -154963.0224 299.1392 -295.1230 -265.3121 562600.9357 4.2599 4.1952 PRESSURE: 7907000 27.8821 -102.159 21.5063 -102.159 200.556 -35.5625 21.5061 -35.5616 -94.2139 GPRESSURE: 7907000 69.7449 -83.3138 2.90153 -85.02 253.536 -42.3941 58.6565 -70.1032 -101.558 PRESSAVG: 7907000 -16.0369 -0.140333 8.89802 -0.140333 18.463 9.43914 8.89804 9.43914 13.8238 GPRESSAVG: 7907000 -16.0713 -0.256626 8.88576 -0.120914 18.5135 9.10201 9.05149 9.83326 13.5328 TIMING: 7907000 CPU: 20561.5, 0.00257382/step Wall: 20561.5, 0.00257382/step, 1.49639 hours remaining, 211.554688 MB of memory in use. ENERGY: 7907000 617.6940 1767.8891 1719.1431 113.6858 -212333.7101 18378.8481 0.0000 0.0000 34445.5364 -155290.9135 298.7296 -189736.4500 -155191.0301 299.4705 44.7415 73.9079 561441.7682 5.4166 5.3250 PRESSURE: 7908000 -242.513 254.234 167.032 254.235 -33.3862 -6.57176 167.033 -6.56916 -0.664423 GPRESSURE: 7908000 -205.25 312.926 135.167 231.019 17.7098 -18.5504 128.821 -105.17 12.1689 PRESSAVG: 7908000 16.5716 -2.18857 -21.7924 -2.18856 17.9696 9.14941 -21.7923 9.14942 -22.706 GPRESSAVG: 7908000 16.4264 -1.58655 -21.9178 -2.9607 18.0136 9.18761 -21.9911 8.76888 -22.913 TIMING: 7908000 CPU: 20564, 0.00257221/step Wall: 20564, 0.00257221/step, 1.49474 hours remaining, 211.554688 MB of memory in use. ENERGY: 7908000 621.3081 1776.6265 1729.8389 100.3117 -212710.7988 18231.6675 0.0000 0.0000 34214.5946 -156036.4516 296.7267 -190251.0462 -155944.4786 297.8194 -92.1880 -58.4571 560849.3705 3.9451 3.8423 LDB: ============= START OF LOAD BALANCING ============== 20568.1 LDB: ============== END OF LOAD BALANCING =============== 20568.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20568.1 LDB: ============= START OF LOAD BALANCING ============== 20568.3 LDB: Largest compute 5841 load 0.026034 is 21.8% of average load 0.119244 LDB: Average compute 0.001340 is 1.1% of average load 0.119244 LDB: TIME 20568.3 LOAD: AVG 0.119244 MAX 0.161505 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 20568.3 LOAD: AVG 0.119244 MAX 0.161505 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: TIME 20568.3 LOAD: AVG 0.119244 MAX 0.161505 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20568.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20568.4 PRESSURE: 7909000 279.069 -110.489 167.76 -110.49 -30.1982 -173.736 167.758 -173.736 -33.6541 GPRESSURE: 7909000 279.103 -54.3763 170.084 -105.845 6.40836 -233.68 71.9156 -163.605 30.6176 PRESSAVG: 7909000 -8.95096 -1.34971 13.1687 -1.34971 28.8189 -4.41355 13.1687 -4.41358 -7.46673 GPRESSAVG: 7909000 -9.00802 -1.4614 13.48 -0.662917 28.7222 -4.35323 12.9887 -3.8671 -7.55164 TIMING: 7909000 CPU: 20566.6, 0.0025803/step Wall: 20566.6, 0.0025803/step, 1.49873 hours remaining, 210.304688 MB of memory in use. ENERGY: 7909000 617.1442 1785.8135 1699.4913 96.1569 -212585.9061 18557.9831 0.0000 0.0000 34160.2390 -155669.0782 296.2553 -189829.3171 -155581.2863 297.4670 71.7390 105.3763 562201.0900 4.1337 4.0542 WRITING COORDINATES TO DCD FILE MD.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: 7910000 -215.356 9.27308 -186.707 9.27449 134.381 -89.0383 -186.707 -89.0387 240.472 GPRESSURE: 7910000 -168.466 46.5432 -86.9539 85.0064 162.668 -86.9012 -275.307 -94.9506 266.552 PRESSAVG: 7910000 19.8051 15.9536 1.82865 15.9536 -23.1451 -34.4121 1.82865 -34.4121 11.6339 GPRESSAVG: 7910000 19.7628 15.7242 1.59249 16.1404 -23.3567 -34.6801 1.96707 -34.8212 11.6728 TIMING: 7910000 CPU: 20569.2, 0.00258211/step Wall: 20569.2, 0.00258211/step, 1.49906 hours remaining, 210.503906 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: 7910000 593.5318 1817.7513 1733.0436 104.9344 -213030.4641 18567.6173 0.0000 0.0000 34433.5066 -155780.0790 298.6252 -190213.5856 -155695.1684 297.7603 53.1655 86.9178 561778.9859 2.7646 2.6930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7910000 PRESSURE: 7911000 -73.9955 -96.4906 1.05111 -96.491 -19.2965 18.8618 1.05101 18.8628 -132.563 GPRESSURE: 7911000 -98.9936 -81.5914 -59.8587 -15.6736 19.563 18.682 39.5103 36.9297 -52.1057 PRESSAVG: 7911000 -7.72187 2.394 -11.0507 2.39397 -7.35475 26.1605 -11.0507 26.1605 20.4795 GPRESSAVG: 7911000 -7.94266 3.05583 -11.0281 1.90362 -7.12992 25.9181 -11.0405 26.6496 20.3419 TIMING: 7911000 CPU: 20571.8, 0.00257032/step Wall: 20571.8, 0.00257032/step, 1.4915 hours remaining, 210.503906 MB of memory in use. ENERGY: 7911000 566.0743 1797.6469 1752.5423 106.1085 -212220.5051 18133.7864 0.0000 0.0000 34647.5685 -155216.7782 300.4817 -189864.3467 -155123.1299 299.3638 -75.2848 -43.8454 562157.8580 1.8010 1.7565 PRESSURE: 7912000 -276.332 7.88776 71.8733 7.88863 -174.655 56.339 71.873 56.3393 -393.234 GPRESSURE: 7912000 -205.786 7.059 -46.703 -40.0901 -204.568 24.6504 65.0835 121.514 -335.086 PRESSAVG: 7912000 50.0217 -3.55318 21.0061 -3.55314 -12.2905 17.6042 21.0061 17.6042 -25.7954 GPRESSAVG: 7912000 49.8859 -4.25271 20.8887 -3.11873 -12.7851 18.0984 21.0855 17.2419 -25.6068 TIMING: 7912000 CPU: 20574.4, 0.00257212/step Wall: 20574.4, 0.00257212/step, 1.49183 hours remaining, 210.503906 MB of memory in use. ENERGY: 7912000 599.4391 1799.0691 1735.4893 93.3861 -211625.3338 17644.8844 0.0000 0.0000 34560.3404 -155192.7254 299.7252 -189753.0658 -155100.7443 299.9617 -281.4068 -248.4802 563025.6408 3.9786 3.8313 LDB: ============= START OF LOAD BALANCING ============== 20578.4 LDB: ============== END OF LOAD BALANCING =============== 20578.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20578.4 LDB: ============= START OF LOAD BALANCING ============== 20578.7 LDB: Largest compute 5841 load 0.026456 is 22.2% of average load 0.119077 LDB: Average compute 0.001346 is 1.1% of average load 0.119077 LDB: TIME 20578.7 LOAD: AVG 0.119077 MAX 0.16319 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.668 MB LDB: TIME 20578.7 LOAD: AVG 0.119077 MAX 0.16319 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.738 MB LDB: TIME 20578.7 LOAD: AVG 0.119077 MAX 0.16319 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20578.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20578.7 PRESSURE: 7913000 47.9009 62.6709 206.552 62.6709 -121.915 -19.4888 206.551 -19.4881 -208.232 GPRESSURE: 7913000 132.8 26.9596 173.436 42.7879 -93.1465 -8.13184 210.792 17.3536 -231.955 PRESSAVG: 7913000 -9.4138 14.0399 1.6342 14.0398 27.644 24.3044 1.63421 24.3044 -22.5885 GPRESSAVG: 7913000 -9.13188 14.4423 1.85721 13.7098 27.7894 24.5232 1.34194 24.2733 -23.083 TIMING: 7913000 CPU: 20576.9, 0.00258782/step Wall: 20576.9, 0.00258782/step, 1.50022 hours remaining, 211.925781 MB of memory in use. ENERGY: 7913000 598.4613 1773.5466 1735.5324 87.6239 -211943.7861 18084.3161 0.0000 0.0000 34330.3083 -155333.9976 297.7302 -189664.3058 -155236.9594 299.1149 -94.0820 -64.1007 562525.1094 -1.4528 -1.4752 PRESSURE: 7914000 -10.598 -203.873 55.543 -203.873 251.252 -33.8566 55.5429 -33.8548 -15.342 GPRESSURE: 7914000 63.3002 -215.329 133.314 -179.001 201.407 5.85962 20.5567 -95.8399 48.6371 PRESSAVG: 7914000 21.0327 -42.732 21.3174 -42.732 17.2486 2.22428 21.3174 2.22431 -27.4394 GPRESSAVG: 7914000 20.7172 -42.65 21.4815 -42.5774 17.2291 2.05949 21.0135 2.26674 -27.1891 TIMING: 7914000 CPU: 20579.5, 0.00256632/step Wall: 20579.5, 0.00256632/step, 1.48704 hours remaining, 212.125000 MB of memory in use. ENERGY: 7914000 592.8807 1748.2636 1735.2946 93.9944 -212244.1625 18306.1967 0.0000 0.0000 34531.6447 -155235.8878 299.4763 -189767.5325 -155138.4694 298.7229 75.1040 104.4480 561689.6921 3.6140 3.5857 PRESSURE: 7915000 0.223016 -13.4486 192.326 -13.4491 -66.8566 -27.912 192.326 -27.9122 404.186 GPRESSURE: 7915000 78.8075 -15.2095 162.991 -11.1522 -54.0007 59.7332 207.342 -96.3421 410.15 PRESSAVG: 7915000 4.88387 -10.8635 6.34523 -10.8635 3.47923 -29.1771 6.34526 -29.1771 5.04093 GPRESSAVG: 7915000 5.1992 -11.0562 6.18335 -10.9406 3.41439 -29.1296 6.25979 -28.9788 5.01428 TIMING: 7915000 CPU: 20582.1, 0.0025771/step Wall: 20582.1, 0.0025771/step, 1.49257 hours remaining, 212.125000 MB of memory in use. ENERGY: 7915000 593.3010 1796.9240 1726.5793 106.4650 -212131.5895 18235.1811 0.0000 0.0000 34371.0210 -155302.1181 298.0833 -189673.1391 -155212.4342 299.6243 112.5173 144.9855 561323.7524 4.4680 4.5426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7915000 WRITING COORDINATES TO DCD FILE MD.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 107.578 34.6914 -90.4658 34.6907 -56.9455 29.9582 -90.4658 29.9575 -115.303 GPRESSURE: 7916000 169.522 72.8904 -76.9709 -27.1688 -29.985 22.3599 -176.036 -19.9078 -107.146 PRESSAVG: 7916000 19.8177 20.931 5.93696 20.9309 -57.0823 -16.0929 5.93696 -16.093 21.7507 GPRESSAVG: 7916000 19.4466 21.3421 5.94771 20.9939 -56.8442 -16.3902 5.96993 -16.5432 21.7677 TIMING: 7916000 CPU: 20585.1, 0.00299735/step Wall: 20585.1, 0.00299735/step, 1.73513 hours remaining, 212.125000 MB of memory in use. ENERGY: 7916000 597.5043 1806.5433 1727.0017 122.3001 -212282.9575 18278.7803 0.0000 0.0000 34439.2195 -155311.6083 298.6748 -189750.8278 -155224.8903 299.0039 -21.5569 10.7969 560933.4919 -5.1713 -5.2100 LDB: ============= START OF LOAD BALANCING ============== 20589.1 LDB: ============== END OF LOAD BALANCING =============== 20589.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20589.1 LDB: ============= START OF LOAD BALANCING ============== 20589.4 LDB: Largest compute 5841 load 0.027069 is 22.7% of average load 0.119169 LDB: Average compute 0.001346 is 1.1% of average load 0.119169 LDB: TIME 20589.4 LOAD: AVG 0.119169 MAX 0.164367 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.156 MB LDB: TIME 20589.4 LOAD: AVG 0.119169 MAX 0.164367 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.156 MB LDB: TIME 20589.4 LOAD: AVG 0.119169 MAX 0.164367 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20589.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20589.4 PRESSURE: 7917000 195.828 208.007 154.024 208.006 -247.347 148.413 154.023 148.413 -73.2612 GPRESSURE: 7917000 203.571 152.961 126.345 194.927 -213.708 194.859 212.027 132.738 -29.6079 PRESSAVG: 7917000 -38.7741 0.564434 -0.974615 0.56443 17.4417 19.915 -0.974577 19.915 15.0344 GPRESSAVG: 7917000 -38.5554 0.277827 -1.01445 0.705118 17.5022 20.0691 -0.252285 20.0726 14.9206 TIMING: 7917000 CPU: 20587.7, 0.00258281/step Wall: 20587.7, 0.00258281/step, 1.49445 hours remaining, 211.281250 MB of memory in use. ENERGY: 7917000 629.2559 1773.3026 1712.7576 94.9070 -212445.6486 18277.7953 0.0000 0.0000 34585.3801 -155372.2501 299.9424 -189957.6302 -155290.9972 298.9785 -41.5935 -13.2482 562509.5228 -2.0994 -2.0442 PRESSURE: 7918000 132.425 -37.0416 -182.468 -37.0407 -134.178 41.1317 -182.468 41.1323 -117.395 GPRESSURE: 7918000 198.554 -47.4357 -228.403 -98.8101 -175.157 86.5615 -110.552 65.4332 -41.3554 PRESSAVG: 7918000 25.4036 -9.94751 -23.376 -9.94748 4.9687 17.5194 -23.376 17.5194 -33.634 GPRESSAVG: 7918000 25.6344 -10.2017 -23.2757 -9.6199 4.8461 17.3721 -23.804 17.2929 -33.5394 TIMING: 7918000 CPU: 20590.2, 0.00257089/step Wall: 20590.2, 0.00257089/step, 1.48683 hours remaining, 211.480469 MB of memory in use. ENERGY: 7918000 608.5958 1754.3276 1720.1927 99.2603 -212869.6034 18513.8104 0.0000 0.0000 34472.1904 -155701.2261 298.9607 -190173.4166 -155600.7757 298.5712 -39.7159 -5.9861 560554.9425 -1.0872 -1.0197 PRESSURE: 7919000 -77.9395 -316.967 -113.086 -316.968 -241.707 4.54678 -113.087 4.54617 -428.647 GPRESSURE: 7919000 -96.5182 -227.607 -165.289 -319.722 -173.057 -98.3366 -75.3075 2.72986 -375.047 PRESSAVG: 7919000 2.77139 -0.155854 -18.627 -0.155858 14.098 -3.45297 -18.627 -3.45301 -9.17126 GPRESSAVG: 7919000 2.34052 0.0800725 -19.1089 -0.0170497 14.1828 -3.68036 -18.0434 -2.91585 -8.77827 TIMING: 7919000 CPU: 20592.8, 0.00256703/step Wall: 20592.8, 0.00256703/step, 1.48388 hours remaining, 211.480469 MB of memory in use. ENERGY: 7919000 608.4386 1770.7489 1717.9616 101.0909 -211901.9248 17911.1852 0.0000 0.0000 34682.1351 -155110.3644 300.7815 -189792.4995 -155012.6716 298.7816 -249.4311 -214.8741 562235.5195 2.5660 2.5817 PRESSURE: 7920000 -323.421 89.3891 23.0283 89.3898 -18.3428 145.605 23.0282 145.606 -268.22 GPRESSURE: 7920000 -206.401 67.4931 82.0705 59.3952 -25.4018 210.485 17.4593 126.759 -279.514 PRESSAVG: 7920000 21.3403 -14.0123 -17.3738 -14.0122 9.21418 1.24437 -17.3738 1.24439 -30.9375 GPRESSAVG: 7920000 21.4376 -14.3554 -16.7054 -14.1419 9.61134 1.16851 -18.2392 1.33082 -31.3192 TIMING: 7920000 CPU: 20595.4, 0.0025704/step Wall: 20595.4, 0.0025704/step, 1.48512 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: 7920000 614.6643 1811.8558 1733.2218 100.2693 -211908.9612 18113.9695 0.0000 0.0000 34508.8833 -155026.0972 299.2789 -189534.9804 -154936.1942 300.1134 -203.3278 -170.4390 564287.0008 -0.1277 -0.0901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7920000 WRITING COORDINATES TO DCD FILE MD.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 ============== 20599.4 LDB: ============== END OF LOAD BALANCING =============== 20599.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20599.4 LDB: ============= START OF LOAD BALANCING ============== 20599.7 LDB: Largest compute 5841 load 0.025967 is 21.8% of average load 0.119131 LDB: Average compute 0.001340 is 1.1% of average load 0.119131 LDB: TIME 20599.7 LOAD: AVG 0.119131 MAX 0.165168 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.211 MB LDB: TIME 20599.7 LOAD: AVG 0.119131 MAX 0.165168 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: TIME 20599.7 LOAD: AVG 0.119131 MAX 0.165168 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.234 MB LDB: ============== END OF LOAD BALANCING =============== 20599.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20599.7 PRESSURE: 7921000 -140.971 98.4915 91.6176 98.492 90.3949 -63.5801 91.6162 -63.5791 -160.175 GPRESSURE: 7921000 -59.6699 69.2125 -39.7961 89.6693 48.8769 0.56429 169.544 -120.273 -108.613 PRESSAVG: 7921000 21.6398 -4.9298 -6.82049 -4.92975 -23.365 16.4628 -6.8205 16.4628 -9.95671 GPRESSAVG: 7921000 21.6853 -4.77264 -7.02051 -5.12465 -23.7333 16.6206 -6.27129 15.9377 -9.88225 TIMING: 7921000 CPU: 20598, 0.00261957/step Wall: 20598, 0.00261957/step, 1.5128 hours remaining, 210.960938 MB of memory in use. ENERGY: 7921000 625.0172 1823.9859 1736.2274 108.0282 -211466.9756 17946.7552 0.0000 0.0000 34270.4132 -154956.5485 297.2108 -189226.9617 -154861.4760 300.1298 -70.2505 -39.8020 562254.0406 -3.8940 -3.9767 PRESSURE: 7922000 -279.321 -61.7095 35.2004 -61.7087 222.848 30.7819 35.2004 30.7807 -161.912 GPRESSURE: 7922000 -244.458 -153.075 49.1802 47.2829 271.069 67.6008 24.636 38.0924 -141.485 PRESSAVG: 7922000 -35.2723 9.90964 -5.70488 9.90963 45.419 -8.1285 -5.70487 -8.12855 4.53421 GPRESSAVG: 7922000 -35.264 9.91079 -5.97649 9.93182 45.3925 -8.5044 -6.20615 -7.71802 4.64828 TIMING: 7922000 CPU: 20600.6, 0.00257089/step Wall: 20600.6, 0.00257089/step, 1.48398 hours remaining, 210.960938 MB of memory in use. ENERGY: 7922000 633.9686 1798.8911 1731.1605 106.6309 -212227.5658 18210.7991 0.0000 0.0000 34670.9458 -155075.1698 300.6844 -189746.1157 -154987.6929 300.4972 -72.7949 -38.2915 561540.1757 4.8936 4.9256 PRESSURE: 7923000 -60.2557 -36.5601 -45.6616 -36.5601 -62.1231 183.1 -45.6621 183.101 -76.5864 GPRESSURE: 7923000 -41.7077 -12.8511 8.19453 27.4613 -56.158 125.756 -117.647 314.18 -4.92288 PRESSAVG: 7923000 -16.7584 -5.62055 -17.9246 -5.62057 45.0522 13.9976 -17.9247 13.9976 -20.1146 GPRESSAVG: 7923000 -16.6235 -5.5917 -17.8819 -5.78718 45.4429 14.1384 -17.4129 13.5489 -20.4511 TIMING: 7923000 CPU: 20603.1, 0.00258248/step Wall: 20603.1, 0.00258248/step, 1.48995 hours remaining, 210.960938 MB of memory in use. ENERGY: 7923000 580.8054 1787.5473 1743.6951 98.6742 -212319.7073 18227.4703 0.0000 0.0000 34582.7925 -155298.7225 299.9199 -189881.5150 -155202.7590 299.2388 -66.3217 -34.2629 562102.7025 2.7264 2.7894 PRESSURE: 7924000 -247.907 -10.1012 95.287 -10.1034 -327.086 4.69466 95.2881 4.69385 -137.234 GPRESSURE: 7924000 -160.514 4.31238 127.021 -33.0726 -339.597 32.9026 19.4897 50.6361 -115.562 PRESSAVG: 7924000 27.2173 27.2508 -6.80766 27.2508 -36.4451 -10.1718 -6.80764 -10.1718 6.79627 GPRESSAVG: 7924000 27.2325 27.2146 -6.82067 27.2365 -36.4572 -10.2285 -6.9137 -9.74578 6.81487 TIMING: 7924000 CPU: 20605.7, 0.00257769/step Wall: 20605.7, 0.00257769/step, 1.48647 hours remaining, 210.960938 MB of memory in use. ENERGY: 7924000 582.4742 1738.4680 1710.2708 102.6284 -211752.3594 17713.8183 0.0000 0.0000 34504.1112 -155400.5885 299.2375 -189904.6996 -155301.6860 299.5280 -237.4092 -205.2244 562490.1848 -0.8105 -0.8033 LDB: ============= START OF LOAD BALANCING ============== 20609.8 LDB: ============== END OF LOAD BALANCING =============== 20609.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20609.8 LDB: ============= START OF LOAD BALANCING ============== 20610 LDB: Largest compute 5841 load 0.025929 is 21.8% of average load 0.119077 LDB: Average compute 0.001346 is 1.1% of average load 0.119077 LDB: TIME 20610 LOAD: AVG 0.119077 MAX 0.163444 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.113 MB LDB: TIME 20610 LOAD: AVG 0.119077 MAX 0.163444 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.188 MB LDB: TIME 20610 LOAD: AVG 0.119077 MAX 0.163444 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20610 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20610 PRESSURE: 7925000 249.152 224.816 -17.6391 224.814 -44.9517 -136.408 -17.6397 -136.407 42.4122 GPRESSURE: 7925000 309.703 217.979 2.85007 275.459 50.9901 -84.4058 -5.83725 -99.8877 -4.90337 PRESSAVG: 7925000 15.5814 -8.24901 6.14838 -8.24899 -11.0092 -8.86359 6.14834 -8.86362 -1.65224 GPRESSAVG: 7925000 15.6947 -8.11665 6.21754 -8.04252 -11.1505 -9.45445 5.87599 -8.7477 -1.52148 TIMING: 7925000 CPU: 20608.3, 0.00258352/step Wall: 20608.3, 0.00258352/step, 1.48911 hours remaining, 210.699219 MB of memory in use. ENERGY: 7925000 601.3189 1769.6348 1735.1531 109.3140 -212808.9629 18670.9182 0.0000 0.0000 34447.4757 -155475.1482 298.7464 -189922.6239 -155388.7625 299.0288 82.2043 118.5967 562797.1022 0.9733 1.0076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7925000 WRITING COORDINATES TO DCD FILE MD.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 93.6728 -112.95 15.6857 -112.95 -267.765 -27.209 15.6861 -27.2103 75.1708 GPRESSURE: 7926000 168.577 -125.276 37.7706 -36.0686 -224.301 -12.5802 -7.42454 79.1661 57.4766 PRESSAVG: 7926000 1.73876 14.4465 4.0979 14.4466 -24.5978 6.90063 4.09792 6.90063 10.1647 GPRESSAVG: 7926000 1.70901 14.355 4.34522 14.1909 -24.253 7.35898 4.56293 7.01012 9.89368 TIMING: 7926000 CPU: 20611, 0.00266197/step Wall: 20611, 0.00266197/step, 1.53359 hours remaining, 210.898438 MB of memory in use. ENERGY: 7926000 574.0218 1745.5164 1730.7094 115.3371 -212316.7253 18319.0634 0.0000 0.0000 34619.5091 -155212.5681 300.2383 -189832.0771 -155119.4492 299.2170 -32.9738 0.5842 562508.8712 -4.2315 -4.2168 PRESSURE: 7927000 -31.5624 -174.939 13.4507 -174.938 -156.201 -2.03782 13.4517 -2.03714 333.32 GPRESSURE: 7927000 -34.0639 -206.963 126.378 -97.4894 -44.9481 32.8297 1.52609 -35.5127 335.716 PRESSAVG: 7927000 15.1869 -0.999883 -3.67507 -0.999874 0.315638 -13.1417 -3.67509 -13.1416 -11.6024 GPRESSAVG: 7927000 14.6354 -1.01301 -3.74045 -1.10913 0.290827 -12.8327 -3.7517 -13.2067 -11.3744 TIMING: 7927000 CPU: 20613.5, 0.00257081/step Wall: 20613.5, 0.00257081/step, 1.48036 hours remaining, 210.898438 MB of memory in use. ENERGY: 7927000 596.4922 1752.3072 1737.4815 106.1262 -212561.4376 18426.7258 0.0000 0.0000 34369.2847 -155573.0200 298.0683 -189942.3047 -155485.1758 299.1995 48.5187 85.5679 562038.0696 1.3000 1.1839 PRESSURE: 7928000 -379.283 99.4592 58.9933 99.4583 -22.4923 -84.328 58.9938 -84.3292 -159.834 GPRESSURE: 7928000 -312.05 37.8037 4.47548 93.5271 -12.8783 -94.7779 0.67859 -53.5784 -139.551 PRESSAVG: 7928000 26.7383 -8.85795 14.708 -8.85792 12.4982 -14.8945 14.708 -14.8945 -27.0527 GPRESSAVG: 7928000 27.0333 -8.25214 14.1407 -9.22022 12.1473 -15.1252 14.992 -14.9007 -27.2745 TIMING: 7928000 CPU: 20616.1, 0.00256595/step Wall: 20616.1, 0.00256595/step, 1.47685 hours remaining, 210.898438 MB of memory in use. ENERGY: 7928000 594.6190 1772.3757 1712.3441 102.8806 -212193.6348 17995.7497 0.0000 0.0000 34475.3197 -155540.3460 298.9879 -190015.6657 -155443.7062 298.6652 -187.2031 -154.8264 562461.7632 4.0612 3.9687 LDB: ============= START OF LOAD BALANCING ============== 20620.1 LDB: ============== END OF LOAD BALANCING =============== 20620.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20620.1 LDB: ============= START OF LOAD BALANCING ============== 20620.4 LDB: Largest compute 5841 load 0.025181 is 21.1% of average load 0.119169 LDB: Average compute 0.001340 is 1.1% of average load 0.119169 LDB: TIME 20620.4 LOAD: AVG 0.119169 MAX 0.164518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.211 MB LDB: TIME 20620.4 LOAD: AVG 0.119169 MAX 0.164518 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.211 MB LDB: TIME 20620.4 LOAD: AVG 0.119169 MAX 0.164518 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20620.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20620.4 PRESSURE: 7929000 -114.407 68.4666 32.6943 68.4675 -315.429 -128.61 32.693 -128.611 -224.155 GPRESSURE: 7929000 -141.861 98.922 4.30822 38.2544 -276.156 -152.137 61.5239 -105.275 -124.126 PRESSAVG: 7929000 12.728 -24.616 1.1878 -24.6159 -7.76938 2.27344 1.1878 2.27342 -22.7049 GPRESSAVG: 7929000 12.7018 -24.8068 1.1314 -24.5126 -8.05198 2.59446 1.09525 1.94543 -22.2904 TIMING: 7929000 CPU: 20618.7, 0.00259007/step Wall: 20618.7, 0.00259007/step, 1.49001 hours remaining, 211.273438 MB of memory in use. ENERGY: 7929000 610.6061 1732.5219 1743.3958 89.2072 -212351.0747 17929.6616 0.0000 0.0000 34520.6702 -155725.0120 299.3812 -190245.6822 -155633.3619 298.6806 -217.9973 -180.7143 561566.7647 -5.9154 -5.8802 PRESSURE: 7930000 -121.511 -128.231 175.247 -128.231 101.969 14.1823 175.248 14.1834 -94.564 GPRESSURE: 7930000 -68.656 -173.893 48.5394 -60.9413 123.087 35.9185 213.122 63.9718 -63.5314 PRESSAVG: 7930000 12.2081 16.91 -3.09346 16.91 -16.6863 10.5258 -3.09342 10.5258 -23.2407 GPRESSAVG: 7930000 12.4303 16.7729 -2.92899 17.1387 -16.1658 10.1476 -2.70426 10.785 -23.7361 TIMING: 7930000 CPU: 20621.3, 0.00258/step Wall: 20621.3, 0.00258/step, 1.4835 hours remaining, 211.472656 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: 7930000 578.0299 1742.6991 1774.9697 123.0526 -212580.6022 18257.6883 0.0000 0.0000 34509.2835 -155594.8792 299.2824 -190104.1627 -155501.3781 298.3664 -38.0353 -3.0334 561131.9637 -9.2396 -9.1572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7930000 WRITING COORDINATES TO DCD FILE MD.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 -71.8256 36.0987 29.8154 36.0977 -255.544 83.7472 29.8158 83.7481 -238.278 GPRESSURE: 7931000 -80.0006 -30.9647 -22.0175 -31.2517 -238.573 43.9414 97.7922 80.7771 -164.255 PRESSAVG: 7931000 12.1879 1.98828 -26.5374 1.98825 -24.8445 16.9742 -26.5374 16.9742 10.6325 GPRESSAVG: 7931000 12.2472 1.71769 -27.054 1.91069 -25.1976 17.2763 -26.6844 16.5317 10.8378 TIMING: 7931000 CPU: 20623.9, 0.00263664/step Wall: 20623.9, 0.00263664/step, 1.51534 hours remaining, 211.597656 MB of memory in use. ENERGY: 7931000 626.7632 1829.2516 1716.8273 115.4796 -212684.8353 18290.5245 0.0000 0.0000 34663.9303 -155442.0588 300.6236 -190105.9891 -155347.2842 298.7956 -188.5493 -160.9431 563318.3414 -0.6747 -0.7042 PRESSURE: 7932000 176.238 -191.374 41.5334 -191.374 236.478 -119.348 41.5338 -119.35 -11.4085 GPRESSURE: 7932000 203.476 -200.667 50.1858 -139.424 250.098 -122.183 19.5411 -211.259 47.826 PRESSAVG: 7932000 -5.81423 1.95305 -17.0151 1.95301 16.7002 -12.5581 -17.0151 -12.5581 -9.52257 GPRESSAVG: 7932000 -5.82886 2.56023 -16.5455 1.96031 16.4282 -12.7702 -17.1442 -12.2717 -9.63375 TIMING: 7932000 CPU: 20626.5, 0.00257651/step Wall: 20626.5, 0.00257651/step, 1.48006 hours remaining, 211.597656 MB of memory in use. ENERGY: 7932000 602.3231 1739.2313 1728.5753 105.0820 -212734.5360 18470.0807 0.0000 0.0000 34492.1292 -155597.1144 299.1336 -190089.2436 -155500.3919 298.5411 133.7691 167.1333 560170.0754 0.4545 0.3219 LDB: ============= START OF LOAD BALANCING ============== 20630.5 LDB: ============== END OF LOAD BALANCING =============== 20630.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20630.5 LDB: ============= START OF LOAD BALANCING ============== 20630.8 LDB: Largest compute 5841 load 0.026876 is 22.6% of average load 0.119150 LDB: Average compute 0.001345 is 1.1% of average load 0.119150 LDB: TIME 20630.8 LOAD: AVG 0.11915 MAX 0.163496 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.531 MB LDB: TIME 20630.8 LOAD: AVG 0.11915 MAX 0.163496 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: TIME 20630.8 LOAD: AVG 0.11915 MAX 0.163496 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20630.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20630.8 PRESSURE: 7933000 210.521 142.729 -14.4325 142.729 220.113 -37.334 -14.4322 -37.3349 152.959 GPRESSURE: 7933000 236.764 184.783 -45.381 183.075 297.231 2.65442 16.9033 -79.6144 155.378 PRESSAVG: 7933000 5.05459 -21.6855 -3.1157 -21.6855 7.90334 9.22771 -3.1157 9.22775 -2.72042 GPRESSAVG: 7933000 4.96943 -22.4137 -2.7243 -21.5192 7.96225 9.41399 -3.16931 9.20671 -2.69813 TIMING: 7933000 CPU: 20629.1, 0.00258857/step Wall: 20629.1, 0.00258857/step, 1.48627 hours remaining, 211.554688 MB of memory in use. ENERGY: 7933000 576.1933 1768.3013 1719.9557 96.7751 -212496.6762 18466.5855 0.0000 0.0000 34445.4674 -155423.3980 298.7290 -189868.8654 -155333.0044 298.8895 194.5308 229.7911 561388.7690 3.4125 3.4112 PRESSURE: 7934000 159.533 42.7144 29.2636 42.7145 226.087 -5.15264 29.2643 -5.15172 -45.8858 GPRESSURE: 7934000 206.57 56.1093 50.7714 25.3952 215.898 0.290076 24.3517 -54.071 15.799 PRESSAVG: 7934000 24.5173 27.7653 -1.58909 27.7653 -33.3569 -21.2994 -1.58913 -21.2994 3.88475 GPRESSAVG: 7934000 24.3857 28.017 -2.04092 27.9053 -33.4646 -21.6537 -1.28756 -20.9199 3.98346 TIMING: 7934000 CPU: 20631.7, 0.00258423/step Wall: 20631.7, 0.00258423/step, 1.48306 hours remaining, 211.625000 MB of memory in use. ENERGY: 7934000 572.6130 1788.4546 1749.1513 104.2668 -212408.0570 18368.7824 0.0000 0.0000 34491.7727 -155333.0161 299.1305 -189824.7888 -155243.0291 299.0221 113.2446 146.0889 561033.8733 -1.6516 -1.6985 PRESSURE: 7935000 10.1102 -11.7521 54.4199 -11.752 -1.19075 -178.713 54.4207 -178.712 -181.591 GPRESSURE: 7935000 49.3709 -35.3231 42.2 66.903 35.4189 -207.358 73.2594 -139.622 -158.984 PRESSAVG: 7935000 -3.38688 6.36814 12.0016 6.36814 -32.3175 17.0711 12.0016 17.0711 28.5062 GPRESSAVG: 7935000 -3.28435 6.22814 12.4089 6.35454 -32.6103 16.9877 11.7584 16.9882 28.3702 TIMING: 7935000 CPU: 20634.2, 0.00257456/step Wall: 20634.2, 0.00257456/step, 1.47679 hours remaining, 211.625000 MB of memory in use. ENERGY: 7935000 622.3754 1840.5946 1748.7672 102.2320 -212338.5873 18342.2937 0.0000 0.0000 34460.4349 -155221.8896 298.8588 -189682.3245 -155128.7334 299.5615 -57.5573 -24.7313 562227.0907 -2.3994 -2.5081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7935000 WRITING VELOCITIES TO RESTART FILE AT STEP 7935000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7935000 WRITING COORDINATES TO RESTART FILE AT STEP 7935000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7936000 -189.696 124.804 72.7332 124.803 85.4333 -101.607 72.7333 -101.608 41.201 GPRESSURE: 7936000 -159.468 154.022 86.352 129.266 73.0485 -160.764 113.649 -95.4056 124.804 PRESSAVG: 7936000 -7.86028 15.8128 -6.72448 15.8128 9.22454 18.815 -6.72449 18.815 17.5657 GPRESSAVG: 7936000 -7.60007 15.9566 -6.75503 15.958 9.20488 19.2758 -6.56198 18.6147 17.3027 TIMING: 7936000 CPU: 20636.9, 0.0026195/step Wall: 20636.9, 0.0026195/step, 1.50185 hours remaining, 211.625000 MB of memory in use. ENERGY: 7936000 541.9964 1818.1174 1739.0316 109.8151 -212514.0588 18155.8795 0.0000 0.0000 34667.2410 -155481.9778 300.6523 -190149.2188 -155387.5769 299.7462 -21.0207 12.7948 562128.7086 6.3100 6.3025 LDB: ============= START OF LOAD BALANCING ============== 20640.9 LDB: ============== END OF LOAD BALANCING =============== 20640.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20640.9 LDB: ============= START OF LOAD BALANCING ============== 20641.1 LDB: Largest compute 5841 load 0.025777 is 21.6% of average load 0.119190 LDB: Average compute 0.001340 is 1.1% of average load 0.119190 LDB: TIME 20641.2 LOAD: AVG 0.11919 MAX 0.1634 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 20641.2 LOAD: AVG 0.11919 MAX 0.1634 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 20641.2 LOAD: AVG 0.11919 MAX 0.1634 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20641.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20641.2 PRESSURE: 7937000 99.2411 62.6801 -156.834 62.68 -186.818 63.1959 -156.834 63.1956 4.99316 GPRESSURE: 7937000 94.1071 84.8368 -152.02 -2.54757 -112.48 84.3202 -59.4359 -53.1557 27.726 PRESSAVG: 7937000 -8.72916 -9.30467 8.40796 -9.30465 5.89308 -2.39843 8.40797 -2.39838 28.4287 GPRESSAVG: 7937000 -9.1076 -9.2185 8.61724 -9.48192 6.20814 -2.54713 7.6889 -2.2429 28.5161 TIMING: 7937000 CPU: 20639.4, 0.00258189/step Wall: 20639.4, 0.00258189/step, 1.47957 hours remaining, 210.785156 MB of memory in use. ENERGY: 7937000 630.0546 1748.7553 1749.5032 112.6296 -212556.3038 18277.4308 0.0000 0.0000 34578.6711 -155459.2593 299.8842 -190037.9304 -155370.6600 298.8853 -27.5279 3.1178 561198.9336 8.5309 8.5389 PRESSURE: 7938000 -86.5454 2.73183 134.018 2.73255 -177.419 -84.8734 134.018 -84.8722 -7.32105 GPRESSURE: 7938000 -78.3897 101.89 175.589 19.7031 -121.91 4.44865 206.268 -106.606 18.97 PRESSAVG: 7938000 -29.2726 14.6126 -16.3623 14.6126 7.08197 7.0522 -16.3623 7.05223 22.3317 GPRESSAVG: 7938000 -29.2416 14.7545 -16.5334 14.182 7.19505 7.22849 -15.5324 6.76097 22.2779 TIMING: 7938000 CPU: 20642, 0.00257144/step Wall: 20642, 0.00257144/step, 1.47287 hours remaining, 210.785156 MB of memory in use. ENERGY: 7938000 603.7582 1806.1801 1738.0518 93.5403 -211944.7836 18104.4417 0.0000 0.0000 34290.7102 -155308.1012 297.3868 -189598.8115 -155220.3015 299.1209 -90.4286 -60.4433 560658.5040 0.0470 0.0771 PRESSURE: 7939000 -90.0744 -14.701 101.682 -14.7008 -73.7 -126.088 101.682 -126.087 35.1835 GPRESSURE: 7939000 -69.0009 -40.9582 213.869 -29.6515 10.2227 -135.569 85.9416 -49.6379 44.0358 PRESSAVG: 7939000 3.11684 1.32339 -11.319 1.32332 -13.7483 -1.44452 -11.319 -1.44451 17.7531 GPRESSAVG: 7939000 3.223 1.24235 -11.0557 1.4213 -13.9015 -1.45468 -11.716 -1.58977 17.8285 TIMING: 7939000 CPU: 20644.6, 0.00257411/step Wall: 20644.6, 0.00257411/step, 1.47368 hours remaining, 210.785156 MB of memory in use. ENERGY: 7939000 602.5688 1780.0443 1715.6727 96.4834 -212310.4185 18274.0682 0.0000 0.0000 34582.2058 -155259.3752 299.9148 -189841.5810 -155169.3811 299.3430 -42.8636 -4.9142 561349.1358 2.3739 2.3833 PRESSURE: 7940000 21.8063 -36.8298 -51.7047 -36.8301 -41.5788 -54.3459 -51.7052 -54.3455 -7.61099 GPRESSURE: 7940000 42.2489 -30.6903 -67.9571 -13.4414 -10.5589 2.09446 -47.827 -42.8433 35.4265 PRESSAVG: 7940000 -10.862 23.2245 -1.64388 23.2245 2.15791 22.0339 -1.6439 22.0338 -0.339272 GPRESSAVG: 7940000 -11.1136 23.1342 -1.76296 23.4501 2.26278 22.3949 -1.86019 22.1193 -0.36239 TIMING: 7940000 CPU: 20647.2, 0.00257517/step Wall: 20647.2, 0.00257517/step, 1.47357 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: 7940000 560.7782 1750.4911 1738.5229 95.7541 -211777.7971 18064.0571 0.0000 0.0000 34395.8023 -155172.3914 298.2982 -189568.1937 -155077.6528 299.5014 -9.1278 22.3722 562099.9355 -3.0144 -3.0711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7940000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7940000 WRITING COORDINATES TO RESTART FILE AT STEP 7940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20651.2 LDB: ============== END OF LOAD BALANCING =============== 20651.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20651.2 LDB: ============= START OF LOAD BALANCING ============== 20651.5 LDB: Largest compute 5832 load 0.024767 is 20.8% of average load 0.119170 LDB: Average compute 0.001342 is 1.1% of average load 0.119170 LDB: TIME 20651.5 LOAD: AVG 0.11917 MAX 0.164627 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 20651.5 LOAD: AVG 0.11917 MAX 0.164627 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: TIME 20651.5 LOAD: AVG 0.11917 MAX 0.164627 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20651.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20651.5 PRESSURE: 7941000 -173.46 -140.925 1.43256 -140.924 150.592 -117.517 1.43294 -117.519 -232.393 GPRESSURE: 7941000 -95.0168 -198.333 74.8116 -48.2359 135.641 -88.7806 20.0032 -117.357 -209.146 PRESSAVG: 7941000 -17.4212 8.06858 10.2769 8.06857 -4.48149 -22.2067 10.2769 -22.2067 18.7141 GPRESSAVG: 7941000 -17.3018 7.90648 10.4003 8.31388 -4.61918 -22.3262 10.1005 -22.2377 18.8119 TIMING: 7941000 CPU: 20649.8, 0.00260733/step Wall: 20649.8, 0.00260733/step, 1.49125 hours remaining, 211.554688 MB of memory in use. ENERGY: 7941000 567.5101 1812.6311 1746.3013 101.2715 -212025.5323 18070.5848 0.0000 0.0000 34779.6628 -154947.5707 301.6273 -189727.2335 -154856.4105 300.4122 -85.0870 -56.1739 562363.1299 -1.0628 -1.0364 PRESSURE: 7942000 -217.02 98.3366 -218.515 98.3364 269.791 88.5378 -218.514 88.5374 -44.7946 GPRESSURE: 7942000 -202.242 112.62 -218.674 22.534 312.441 30.9626 -147.93 98.772 -10.1301 PRESSAVG: 7942000 -12.0299 3.07474 -25.3977 3.07471 15.0524 -4.54599 -25.3977 -4.54601 -10.4773 GPRESSAVG: 7942000 -12.2883 3.18589 -25.2313 2.88795 14.9954 -5.00436 -25.426 -4.06766 -10.2017 TIMING: 7942000 CPU: 20652.3, 0.00258037/step Wall: 20652.3, 0.00258037/step, 1.47511 hours remaining, 211.757812 MB of memory in use. ENERGY: 7942000 590.1383 1719.5687 1729.5802 98.8886 -212508.7802 18505.2572 0.0000 0.0000 34522.7943 -155342.5529 299.3996 -189865.3472 -155246.9328 300.0347 2.6587 33.3565 563905.3173 -2.4849 -2.4982 PRESSURE: 7943000 -172.693 -1.30425 43.9861 -1.30463 135.106 31.3516 43.987 31.351 125.268 GPRESSURE: 7943000 -135.505 22.1712 122.41 -20.4786 156.043 -12.6453 -13.9171 32.1154 164.334 PRESSAVG: 7943000 -43.248 14.6557 -21.5953 14.6557 31.0953 -19.2207 -21.5953 -19.2206 20.7852 GPRESSAVG: 7943000 -43.1148 14.7996 -22.0248 14.6755 31.1339 -18.9103 -21.4904 -19.9274 20.6612 TIMING: 7943000 CPU: 20654.9, 0.00257465/step Wall: 20654.9, 0.00257465/step, 1.47113 hours remaining, 211.757812 MB of memory in use. ENERGY: 7943000 613.4910 1793.6729 1731.8101 103.6449 -212377.6254 18270.8217 0.0000 0.0000 34403.8012 -155460.3836 298.3676 -189864.1848 -155370.7044 298.5415 29.2271 61.6242 561315.6110 2.8775 2.8934 PRESSURE: 7944000 -384.945 -110.884 -112.276 -110.883 -246.541 -79.5416 -112.277 -79.5412 -268.757 GPRESSURE: 7944000 -389.276 -50.1011 -76.3723 -75.5721 -239.437 -77.0732 -155.095 -32.9229 -174.507 PRESSAVG: 7944000 9.36082 6.28717 18.6467 6.28719 4.02623 -16.032 18.6467 -16.032 15.9353 GPRESSAVG: 7944000 9.57971 6.28297 19.0152 5.63674 3.73297 -16.3973 18.8329 -15.1294 15.9439 TIMING: 7944000 CPU: 20657.5, 0.00258449/step Wall: 20657.5, 0.00258449/step, 1.47603 hours remaining, 211.757812 MB of memory in use. ENERGY: 7944000 596.6049 1717.5294 1713.2667 99.8835 -212183.8244 17918.1507 0.0000 0.0000 34589.5886 -155548.8006 299.9789 -190138.3892 -155459.0054 298.6969 -300.0812 -267.7400 563436.2682 9.7741 9.7522 LDB: ============= START OF LOAD BALANCING ============== 20661.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20661.5 LDB: =============== DONE WITH MIGRATION ================ 20661.5 LDB: ============= START OF LOAD BALANCING ============== 20661.8 LDB: Largest compute 5841 load 0.027384 is 23.0% of average load 0.119130 LDB: Average compute 0.001341 is 1.1% of average load 0.119130 LDB: TIME 20661.8 LOAD: AVG 0.11913 MAX 0.16246 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 20661.8 LOAD: AVG 0.11913 MAX 0.16246 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 20661.8 LOAD: AVG 0.11913 MAX 0.16246 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20661.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20661.8 PRESSURE: 7945000 -44.9628 133.856 59.771 133.857 -88.4148 52.7676 59.7706 52.7675 125.987 GPRESSURE: 7945000 17.6564 170.037 43.3503 101.613 -6.6208 39.1466 66.7203 21.931 72.0197 PRESSAVG: 7945000 7.17539 -24.0718 12.3347 -24.0718 -24.1742 -29.8847 12.3348 -29.8847 17.5963 GPRESSAVG: 7945000 7.26913 -24.2009 11.6235 -23.6111 -24.1094 -29.5794 12.4359 -30.7032 17.6308 TIMING: 7945000 CPU: 20660.1, 0.00259969/step Wall: 20660.1, 0.00259969/step, 1.48399 hours remaining, 211.296875 MB of memory in use. ENERGY: 7945000 628.9859 1746.6799 1723.4433 101.3772 -212124.2370 18301.5869 0.0000 0.0000 34510.8981 -155111.2658 299.2964 -189622.1639 -155014.8426 299.3358 -2.4636 27.6851 563171.1588 0.1992 0.2635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7945000 WRITING COORDINATES TO DCD FILE MD.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 -122.952 2.46805 77.3565 2.4691 164.499 -109.003 77.356 -109.003 -268.025 GPRESSURE: 7946000 -57.4338 1.8014 42.6642 -50.113 188.99 -49.4895 53.1729 -194.747 -255.199 PRESSAVG: 7946000 19.9332 -38.2976 -6.15338 -38.2976 34.3284 5.0101 -6.15339 5.01012 -40.7448 GPRESSAVG: 7946000 19.9362 -38.2791 -5.70716 -38.1185 34.2541 5.12939 -6.28937 5.46517 -40.6866 TIMING: 7946000 CPU: 20662.7, 0.00261393/step Wall: 20662.7, 0.00261393/step, 1.49139 hours remaining, 211.425781 MB of memory in use. ENERGY: 7946000 599.9663 1804.1847 1716.4865 106.8037 -211579.4045 17994.4706 0.0000 0.0000 34658.3996 -154699.0931 300.5756 -189357.4927 -154606.5365 300.5022 -75.4929 -41.2144 562675.8266 4.5056 4.5012 PRESSURE: 7947000 -88.6574 -193.77 141.394 -193.77 -56.9637 -122.822 141.393 -122.823 101.332 GPRESSURE: 7947000 -35.4598 -131.26 134.958 -198.135 -27.5948 -147.626 94.8664 -94.7565 106.943 PRESSAVG: 7947000 5.6317 -12.7789 -18.8331 -12.7789 9.51817 12.1643 -18.8331 12.1644 2.7311 GPRESSAVG: 7947000 5.98086 -13.0583 -19.352 -13.0177 9.29649 11.5274 -18.5057 11.9971 2.59448 TIMING: 7947000 CPU: 20665.3, 0.0025738/step Wall: 20665.3, 0.0025738/step, 1.46778 hours remaining, 211.425781 MB of memory in use. ENERGY: 7947000 571.2889 1760.4556 1724.3573 109.4278 -211955.1998 18283.8977 0.0000 0.0000 34537.8615 -154967.9110 299.5302 -189505.7725 -154871.6275 300.7684 -14.7631 14.6294 562980.2143 5.9603 5.9573 PRESSURE: 7948000 149.35 154.16 80.0083 154.161 -35.9075 48.1141 80.0088 48.114 -34.5516 GPRESSURE: 7948000 187.393 224.26 37.1204 84.0489 1.18647 77.9613 90.7558 11.6825 -9.11834 PRESSAVG: 7948000 3.71465 -28.5386 -6.60416 -28.5386 10.0377 -12.9273 -6.60416 -12.9273 -18.2925 GPRESSAVG: 7948000 3.49759 -28.419 -5.96026 -28.2626 10.3716 -12.0326 -7.26889 -12.9752 -18.3378 TIMING: 7948000 CPU: 20667.9, 0.00258265/step Wall: 20667.9, 0.00258265/step, 1.47211 hours remaining, 211.425781 MB of memory in use. ENERGY: 7948000 576.4655 1823.1394 1731.5772 96.2623 -211754.0408 17972.9866 0.0000 0.0000 34549.3637 -155004.2461 299.6300 -189553.6098 -154904.9395 300.0253 26.2968 59.8204 560914.1418 -1.5134 -1.4895 LDB: ============= START OF LOAD BALANCING ============== 20671.9 LDB: ============== END OF LOAD BALANCING =============== 20671.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20671.9 LDB: ============= START OF LOAD BALANCING ============== 20672.2 LDB: Largest compute 5842 load 0.026307 is 22.1% of average load 0.119096 LDB: Average compute 0.001347 is 1.1% of average load 0.119096 LDB: TIME 20672.2 LOAD: AVG 0.119096 MAX 0.162861 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.738 MB LDB: TIME 20672.2 LOAD: AVG 0.119096 MAX 0.16286 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.758 MB LDB: TIME 20672.2 LOAD: AVG 0.119096 MAX 0.16286 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.758 MB LDB: ============== END OF LOAD BALANCING =============== 20672.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20672.2 PRESSURE: 7949000 -0.645046 -167.011 -72.5855 -167.011 -252.464 93.4523 -72.5865 93.4521 136.537 GPRESSURE: 7949000 73.5826 -212.596 -107.665 -142.017 -262.005 53.3739 -115.29 124.545 169.025 PRESSAVG: 7949000 5.88658 12.9705 -7.62699 12.9705 -7.03713 42.323 -7.62702 42.323 -6.86491 GPRESSAVG: 7949000 5.82219 13.0912 -7.66363 13.0472 -7.12027 41.6727 -7.77288 42.286 -6.86858 TIMING: 7949000 CPU: 20670.5, 0.00259765/step Wall: 20670.5, 0.00259765/step, 1.47994 hours remaining, 211.617188 MB of memory in use. ENERGY: 7949000 615.9842 1752.3270 1731.6651 111.0250 -212134.0116 18112.9505 0.0000 0.0000 34742.6239 -155067.4358 301.3061 -189810.0598 -154978.5309 300.6329 -38.8574 -6.4660 560626.7710 -2.6718 -2.7222 PRESSURE: 7950000 -151.367 -109.405 -85.465 -109.406 -72.7778 143.257 -85.4649 143.257 -146.046 GPRESSURE: 7950000 -168.977 -206.178 -59.3923 -101.321 20.0309 100.216 -84.1872 141.144 -143.066 PRESSAVG: 7950000 -10.0766 -10.8508 -11.3916 -10.8508 8.28587 9.00733 -11.3916 9.00733 13.7756 GPRESSAVG: 7950000 -10.019 -11.0355 -11.2481 -10.9093 7.96422 9.04848 -10.7927 9.37993 13.9071 TIMING: 7950000 CPU: 20673, 0.00257806/step Wall: 20673, 0.00257806/step, 1.46806 hours remaining, 211.617188 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: 7950000 588.9686 1748.9843 1723.5404 97.6781 -211559.6622 18065.8475 0.0000 0.0000 34512.2974 -154822.3460 299.3085 -189334.6434 -154728.3948 299.9317 -123.3968 -97.3372 564132.4853 3.9949 3.9508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7950000 WRITING COORDINATES TO DCD FILE MD.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 84.7024 -145.476 193.407 -145.477 -166.144 3.40992 193.407 3.41049 -40.9184 GPRESSURE: 7951000 107.393 -152.603 154.199 -136.182 -74.2984 34.7757 230.668 -15.1395 -40.6368 PRESSAVG: 7951000 -40.3725 -1.14709 12.3385 -1.14709 14.0273 2.2011 12.3386 2.2011 30.7141 GPRESSAVG: 7951000 -40.5584 -0.975865 12.48 -1.35019 14.1859 2.56158 11.8865 1.4202 30.7663 TIMING: 7951000 CPU: 20675.7, 0.00261374/step Wall: 20675.7, 0.00261374/step, 1.48765 hours remaining, 211.617188 MB of memory in use. ENERGY: 7951000 582.4257 1770.1833 1774.8717 114.0428 -211661.3939 18217.9762 0.0000 0.0000 34530.3447 -154671.5496 299.4651 -189201.8943 -154579.8303 300.1935 -40.7867 -2.5140 564587.0540 1.4563 1.4646 PRESSURE: 7952000 -194.722 -115.326 9.44607 -115.327 -144.661 124.393 9.44599 124.393 -488.064 GPRESSURE: 7952000 -209.872 -217.482 83.2408 -5.01945 -80.5277 129.386 -69.715 124.146 -452.633 PRESSAVG: 7952000 27.0582 -7.07436 14.4896 -7.07433 -5.17817 24.3465 14.4896 24.3464 -19.4022 GPRESSAVG: 7952000 26.982 -7.20299 14.407 -7.07805 -5.14231 24.3125 14.742 24.7731 -19.4304 TIMING: 7952000 CPU: 20678.2, 0.00258183/step Wall: 20678.2, 0.00258183/step, 1.46877 hours remaining, 211.617188 MB of memory in use. ENERGY: 7952000 609.2517 1731.6761 1759.4161 96.3948 -211436.3386 17802.3111 0.0000 0.0000 34312.2711 -155125.0177 297.5738 -189437.2888 -155030.5511 300.9020 -275.8157 -247.6777 563849.3206 0.8259 0.8031 LDB: ============= START OF LOAD BALANCING ============== 20682.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20682.3 LDB: =============== DONE WITH MIGRATION ================ 20682.3 LDB: ============= START OF LOAD BALANCING ============== 20682.5 LDB: Largest compute 5841 load 0.027211 is 22.8% of average load 0.119128 LDB: Average compute 0.001349 is 1.1% of average load 0.119128 LDB: TIME 20682.5 LOAD: AVG 0.119128 MAX 0.163247 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.184 MB LDB: TIME 20682.5 LOAD: AVG 0.119128 MAX 0.163247 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.184 MB LDB: TIME 20682.5 LOAD: AVG 0.119128 MAX 0.163247 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20682.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20682.6 PRESSURE: 7953000 -51.3303 83.0432 83.0051 83.0436 -108.117 -30.076 83.0053 -30.0754 -294.388 GPRESSURE: 7953000 -27.4158 -0.908098 50.6928 125.191 -81.9292 -64.5068 69.1736 34.8227 -252.208 PRESSAVG: 7953000 -7.6767 12.8062 9.05196 12.8062 15.7472 5.3307 9.05196 5.33072 -6.16011 GPRESSAVG: 7953000 -7.54931 12.64 9.13779 12.8358 15.4886 5.11916 9.02723 5.70561 -6.22308 TIMING: 7953000 CPU: 20680.8, 0.00259365/step Wall: 20680.8, 0.00259365/step, 1.47478 hours remaining, 211.097656 MB of memory in use. ENERGY: 7953000 578.6717 1778.2830 1736.3079 102.1894 -211996.5606 18074.6153 0.0000 0.0000 34667.9774 -155058.5159 300.6587 -189726.4933 -154973.1310 299.6371 -151.2783 -120.5175 563079.8242 0.6368 0.5721 PRESSURE: 7954000 8.85021 42.9793 -97.3692 42.9783 -199.255 -10.1813 -97.3701 -10.1803 -165.457 GPRESSURE: 7954000 27.8646 31.6658 -145.286 62.1155 -130.317 -63.1572 -10.2174 55.3954 -145.767 PRESSAVG: 7954000 -8.31553 12.2452 23.5405 12.2452 7.73117 -14.7028 23.5405 -14.7028 24.9515 GPRESSAVG: 7954000 -8.55689 12.2365 23.7954 12.2839 7.86209 -14.5721 22.96 -15.333 25.0423 TIMING: 7954000 CPU: 20683.4, 0.00257458/step Wall: 20683.4, 0.00257458/step, 1.46322 hours remaining, 211.097656 MB of memory in use. ENERGY: 7954000 600.2507 1762.8377 1746.1783 105.2131 -212230.0647 18078.8263 0.0000 0.0000 34496.3893 -155440.3694 299.1706 -189936.7587 -155346.6045 299.3678 -118.6204 -82.7396 560913.0337 8.1224 8.1158 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7955000 WRITING COORDINATES TO RESTART FILE AT STEP 7955000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7955000 -224.934 -103.098 -3.56516 -103.097 16.4338 68.3931 -3.56392 68.3941 -112.682 GPRESSURE: 7955000 -218.145 -120.575 -83.7971 -168.264 51.7836 130.284 41.614 98.5856 -47.177 PRESSAVG: 7955000 -4.83575 13.3356 7.14115 13.3356 15.2825 0.103448 7.14114 0.103421 -7.10708 GPRESSAVG: 7955000 -4.83249 13.2568 6.98771 13.1266 15.3013 0.203122 7.46117 0.453228 -6.89837 TIMING: 7955000 CPU: 20686, 0.00259401/step Wall: 20686, 0.00259401/step, 1.47354 hours remaining, 211.097656 MB of memory in use. ENERGY: 7955000 599.6944 1766.7692 1726.9111 100.7639 -212556.0328 18303.9232 0.0000 0.0000 34353.3465 -155704.6246 297.9300 -190057.9711 -155609.1307 298.4863 -107.0608 -71.1795 562533.0792 1.1132 1.1902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7955000 WRITING VELOCITIES TO RESTART FILE AT STEP 7955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7956000 24.0826 55.7697 43.2145 55.7696 -93.7814 86.6067 43.214 86.6066 -128.045 GPRESSURE: 7956000 90.9489 -42.0114 59.2436 41.0061 -64.2297 80.5418 9.8655 81.617 -120.412 PRESSAVG: 7956000 2.09496 2.22371 -11.2154 2.22369 16.1208 7.53097 -11.2154 7.53098 -11.5332 GPRESSAVG: 7956000 2.12574 2.26215 -11.1479 2.73309 16.3564 6.76635 -11.1287 8.11248 -11.5157 TIMING: 7956000 CPU: 20688.6, 0.00258216/step Wall: 20688.6, 0.00258216/step, 1.46609 hours remaining, 211.097656 MB of memory in use. ENERGY: 7956000 612.4837 1778.8180 1734.5660 86.3053 -212593.7066 18271.5876 0.0000 0.0000 34537.0220 -155572.9241 299.5230 -190109.9461 -155478.5676 298.7363 -65.9146 -31.2309 561266.6668 2.2275 2.3222 LDB: ============= START OF LOAD BALANCING ============== 20692.6 LDB: ============== END OF LOAD BALANCING =============== 20692.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20692.6 LDB: ============= START OF LOAD BALANCING ============== 20692.9 LDB: Largest compute 5841 load 0.028267 is 23.7% of average load 0.119090 LDB: Average compute 0.001351 is 1.1% of average load 0.119090 LDB: TIME 20692.9 LOAD: AVG 0.11909 MAX 0.163852 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 20692.9 LOAD: AVG 0.11909 MAX 0.163852 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: TIME 20692.9 LOAD: AVG 0.11909 MAX 0.163852 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: ============== END OF LOAD BALANCING =============== 20692.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20692.9 PRESSURE: 7957000 65.3532 -24.5354 -97.113 -24.5368 -69.766 -18.8547 -97.1134 -18.8533 175.718 GPRESSURE: 7957000 61.924 -1.73767 -104.712 -41.9482 28.1831 6.76479 -75.6507 -32.7091 190.381 PRESSAVG: 7957000 5.44825 -15.8225 -18.001 -15.8225 4.82528 44.6498 -18.001 44.6498 -1.46234 GPRESSAVG: 7957000 5.55253 -15.6001 -18.2924 -16.2616 4.81493 45.0877 -18.257 44.4979 -1.34734 TIMING: 7957000 CPU: 20691.2, 0.00259166/step Wall: 20691.2, 0.00259166/step, 1.47077 hours remaining, 212.957031 MB of memory in use. ENERGY: 7957000 625.5664 1733.0261 1710.4154 106.1295 -213271.0687 18737.2916 0.0000 0.0000 34327.7232 -156030.9166 297.7078 -190358.6398 -155939.6783 298.3547 57.1018 93.4962 561420.3171 2.9371 3.0067 PRESSURE: 7958000 -40.2254 -177.084 -104.827 -177.085 -484.903 55.1552 -104.827 55.1556 253.5 GPRESSURE: 7958000 25.4547 -205.851 -116.167 -129.701 -449.655 31.3006 -44.064 51.6011 253.023 PRESSAVG: 7958000 -25.4468 -18.2327 -6.39703 -18.2327 -2.34151 -8.60446 -6.39703 -8.60449 39.1872 GPRESSAVG: 7958000 -25.5545 -18.2128 -6.26775 -18.0686 -1.92089 -8.44067 -6.03271 -8.54187 39.0756 TIMING: 7958000 CPU: 20693.8, 0.00257135/step Wall: 20693.8, 0.00257135/step, 1.45853 hours remaining, 213.027344 MB of memory in use. ENERGY: 7958000 616.7434 1788.2791 1730.2708 92.8112 -212446.1303 18277.4717 0.0000 0.0000 34218.2316 -155722.3225 296.7582 -189940.5542 -155627.8883 298.4214 -90.5427 -57.0590 562567.1849 3.7996 3.8667 PRESSURE: 7959000 118.166 80.8517 -106.653 80.8506 13.8571 72.4916 -106.655 72.4904 -286.701 GPRESSURE: 7959000 81.7819 122.738 -13.4597 66.8065 21.6817 -4.78362 -84.424 43.2634 -146.385 PRESSAVG: 7959000 -25.1894 22.4971 -26.8409 22.4971 17.9154 -0.765346 -26.8409 -0.765338 15.3912 GPRESSAVG: 7959000 -24.9112 22.6433 -27.1086 22.5222 17.5466 -0.927106 -26.5587 -0.577449 15.6173 TIMING: 7959000 CPU: 20696.3, 0.0025783/step Wall: 20696.3, 0.0025783/step, 1.46175 hours remaining, 213.027344 MB of memory in use. ENERGY: 7959000 610.6896 1789.2114 1735.6137 106.6266 -212030.7773 18091.1110 0.0000 0.0000 34368.2126 -155329.3124 298.0590 -189697.5250 -155248.0358 298.5863 -51.5594 -14.3070 561030.7919 2.7057 2.7509 PRESSURE: 7960000 -198.179 29.2555 58.4089 29.256 85.5624 79.5978 58.4094 79.5986 -104.803 GPRESSURE: 7960000 -158.375 -40.3716 41.2577 40.6801 137.506 54.2998 116.362 52.8452 -91.5624 PRESSAVG: 7960000 -1.14594 -8.58948 -6.98894 -8.58949 7.93407 -1.71272 -6.98894 -1.71273 -10.3974 GPRESSAVG: 7960000 -1.05998 -8.5949 -6.8637 -8.60897 8.33166 -1.59107 -7.61187 -1.99207 -10.7495 TIMING: 7960000 CPU: 20698.9, 0.00258402/step Wall: 20698.9, 0.00258402/step, 1.46428 hours remaining, 213.027344 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: 7960000 600.1020 1826.4069 1741.8868 111.7407 -211816.6797 17958.3188 0.0000 0.0000 34665.0490 -154913.1755 300.6333 -189578.2245 -154821.1101 299.9186 -72.4732 -37.4770 562672.8686 -1.2031 -1.1593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7960000 WRITING COORDINATES TO DCD FILE MD.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 ============== 20703 LDB: ============== END OF LOAD BALANCING =============== 20703 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20703 LDB: ============= START OF LOAD BALANCING ============== 20703.3 LDB: Largest compute 5841 load 0.028026 is 23.5% of average load 0.119216 LDB: Average compute 0.001354 is 1.1% of average load 0.119216 LDB: TIME 20703.3 LOAD: AVG 0.119216 MAX 0.163456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 20703.3 LOAD: AVG 0.119216 MAX 0.163456 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.656 MB LDB: TIME 20703.3 LOAD: AVG 0.119216 MAX 0.163456 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.656 MB LDB: ============== END OF LOAD BALANCING =============== 20703.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20703.3 PRESSURE: 7961000 -91.1683 88.502 78.3414 88.5028 -11.1985 -69.473 78.3411 -69.4749 335.516 GPRESSURE: 7961000 -70.4325 104.557 9.16395 102.33 24.4438 -34.9883 81.538 -141.207 373.478 PRESSAVG: 7961000 15.6369 -0.0222316 14.9132 -0.0222147 -4.46788 38.3375 14.9131 38.3375 -6.62623 GPRESSAVG: 7961000 15.1585 -0.0625705 14.6713 -0.0422934 -4.38899 38.3738 15.4772 38.6567 -6.51641 TIMING: 7961000 CPU: 20701.6, 0.00266364/step Wall: 20701.6, 0.00266364/step, 1.50866 hours remaining, 212.636719 MB of memory in use. ENERGY: 7961000 656.0589 1767.8000 1741.4112 103.3189 -212426.7277 18408.8785 0.0000 0.0000 34651.3686 -155097.8916 300.5146 -189749.2602 -155004.8488 300.4295 77.7165 109.1630 560541.1158 1.5143 1.4177 PRESSURE: 7962000 -100.274 128.464 -143.813 128.464 -302.133 4.37181 -143.813 4.37109 112.521 GPRESSURE: 7962000 -86.6751 102.708 -98.3549 64.4312 -279.721 -1.26151 -110.099 -48.8392 158.892 PRESSAVG: 7962000 -29.7163 3.98064 -31.4755 3.98066 16.3316 -27.1688 -31.4755 -27.1688 3.8899 GPRESSAVG: 7962000 -29.7793 3.97229 -31.5257 4.11282 16.3972 -27.1451 -31.0044 -27.2654 3.6989 TIMING: 7962000 CPU: 20704.2, 0.00258188/step Wall: 20704.2, 0.00258188/step, 1.46163 hours remaining, 212.707031 MB of memory in use. ENERGY: 7962000 595.7542 1766.1885 1721.6125 101.4415 -212040.1026 18227.8649 0.0000 0.0000 34436.9737 -155190.2672 298.6553 -189627.2409 -155098.9518 299.5834 -96.6286 -69.1679 563833.8585 -3.1649 -3.2277 PRESSURE: 7963000 -163.461 109.761 5.25041 109.761 -177.506 104.043 5.2502 104.043 -183.463 GPRESSURE: 7963000 -128.696 73.1937 19.4348 84.3713 -159.153 125.544 50.3242 157.217 -135.505 PRESSAVG: 7963000 6.052 12.2634 -12.6429 12.2634 -54.8064 -10.9253 -12.6429 -10.9253 53.6049 GPRESSAVG: 7963000 6.3405 12.0884 -12.3533 12.263 -54.9057 -11.3836 -13.0096 -10.8516 53.6377 TIMING: 7963000 CPU: 20706.7, 0.00257447/step Wall: 20706.7, 0.00257447/step, 1.45672 hours remaining, 212.707031 MB of memory in use. ENERGY: 7963000 608.6533 1805.1991 1721.7125 93.7348 -211656.2914 17777.2453 0.0000 0.0000 34325.2687 -155324.4777 297.6865 -189649.7463 -155235.2679 298.9585 -174.8101 -141.1179 560958.7715 1.6168 1.6908 PRESSURE: 7964000 -154.301 72.3181 -125.393 72.3185 -90.9832 17.2926 -125.394 17.2931 266.679 GPRESSURE: 7964000 -113.213 1.24923 -141.74 46.3414 8.19169 9.72574 -151.575 11.1637 226.349 PRESSAVG: 7964000 -3.56951 -3.72856 12.0374 -3.72853 -37.5005 31.6089 12.0375 31.6089 51.3831 GPRESSAVG: 7964000 -3.45076 -3.59415 11.9827 -3.43847 -37.6036 32.204 12.1484 30.9705 51.4207 TIMING: 7964000 CPU: 20709.3, 0.00258397/step Wall: 20709.3, 0.00258397/step, 1.46138 hours remaining, 212.707031 MB of memory in use. ENERGY: 7964000 591.2868 1754.9174 1718.9597 109.2585 -212422.7656 18326.4473 0.0000 0.0000 34641.8984 -155279.9975 300.4325 -189921.8959 -155187.9590 299.5190 7.1315 40.4426 562111.5002 3.4377 3.4555 LDB: ============= START OF LOAD BALANCING ============== 20713.4 LDB: ============== END OF LOAD BALANCING =============== 20713.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20713.4 LDB: ============= START OF LOAD BALANCING ============== 20713.6 LDB: Largest compute 5841 load 0.026704 is 22.4% of average load 0.119074 LDB: Average compute 0.001347 is 1.1% of average load 0.119074 LDB: TIME 20713.6 LOAD: AVG 0.119074 MAX 0.162639 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.445 MB LDB: TIME 20713.6 LOAD: AVG 0.119074 MAX 0.162639 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.445 MB LDB: TIME 20713.6 LOAD: AVG 0.119074 MAX 0.162639 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20713.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20713.6 PRESSURE: 7965000 -76.3531 2.42242 -24.2974 2.42289 46.7608 -213.855 -24.2967 -213.856 75.4827 GPRESSURE: 7965000 -53.7169 18.1485 21.481 -74.695 93.3237 -228.499 -73.1821 -193.303 103.862 PRESSAVG: 7965000 -21.3995 17.115 -31.7727 17.115 8.7481 -8.52177 -31.7727 -8.52176 12.1945 GPRESSAVG: 7965000 -21.6199 17.5308 -31.7546 16.7742 8.68651 -8.42647 -31.656 -8.30044 12.3575 TIMING: 7965000 CPU: 20711.9, 0.00259037/step Wall: 20711.9, 0.00259037/step, 1.46428 hours remaining, 210.273438 MB of memory in use. ENERGY: 7965000 587.6360 1821.2130 1741.1990 115.4796 -212323.5491 18346.2263 0.0000 0.0000 34055.4902 -155656.3050 295.3469 -189711.7952 -155563.0175 298.5900 15.2968 47.8231 561581.9694 -0.1523 -0.1920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7965000 WRITING COORDINATES TO DCD FILE MD.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 -36.3615 -94.148 109.316 -94.1484 -69.3456 109.6 109.316 109.599 233.123 GPRESSURE: 7966000 -54.8516 -24.4579 146.277 -115.68 7.70187 86.4458 77.8603 -2.56519 272.98 PRESSAVG: 7966000 27.1598 3.4896 -26.0428 3.48959 -46.6259 10.9494 -26.0428 10.9494 10.208 GPRESSAVG: 7966000 27.4259 3.48371 -26.3917 3.85049 -46.5184 10.8688 -26.3728 10.9011 10.1635 TIMING: 7966000 CPU: 20714.5, 0.00260243/step Wall: 20714.5, 0.00260243/step, 1.47037 hours remaining, 210.273438 MB of memory in use. ENERGY: 7966000 592.2439 1801.1232 1745.9331 100.1977 -213152.2148 18546.8266 0.0000 0.0000 34521.4035 -155844.4868 299.3875 -190365.8903 -155744.7640 298.1140 42.4719 75.2767 562401.7264 -3.0860 -2.9763 PRESSURE: 7967000 -65.3566 -50.4069 -34.7182 -50.4064 24.6203 -4.56245 -34.7186 -4.56057 -11.6073 GPRESSURE: 7967000 -84.3053 -102.993 0.322647 -9.94869 106.363 -18.4997 27.3923 -72.1626 17.1293 PRESSAVG: 7967000 -7.71287 -7.03649 2.52628 -7.0365 1.71281 0.931735 2.52629 0.931693 3.55094 GPRESSAVG: 7967000 -7.7231 -7.14131 2.54068 -7.26081 1.7111 0.636592 2.8283 0.755483 3.35536 TIMING: 7967000 CPU: 20717.1, 0.00257894/step Wall: 20717.1, 0.00257894/step, 1.45638 hours remaining, 210.273438 MB of memory in use. ENERGY: 7967000 576.3393 1756.4972 1747.4922 103.4179 -212718.5149 18368.7518 0.0000 0.0000 34109.3118 -156056.7047 295.8136 -190166.0165 -155961.6694 297.7883 -17.4478 13.0624 561087.2908 -0.8164 -0.8855 PRESSURE: 7968000 -24.1744 -24.6132 90.3002 -24.6134 328.431 -34.1015 90.3 -34.1016 -90.0709 GPRESSURE: 7968000 26.0693 -11.845 126.784 5.58511 360.407 -114.967 38.0116 71.9239 -83.7939 PRESSAVG: 7968000 3.46554 -0.540536 11.154 -0.540572 32.5198 -14.5877 11.154 -14.5877 -21.3201 GPRESSAVG: 7968000 3.27852 -0.352111 11.1654 -0.886896 32.4705 -14.1183 11.504 -14.029 -21.3661 TIMING: 7968000 CPU: 20719.7, 0.00256483/step Wall: 20719.7, 0.00256483/step, 1.4477 hours remaining, 210.273438 MB of memory in use. ENERGY: 7968000 587.1113 1806.7395 1734.4520 93.7711 -213057.7621 18440.3951 0.0000 0.0000 34218.0805 -156177.2125 296.7569 -190395.2931 -156093.4024 297.0708 71.3953 100.8941 561087.4143 4.8884 4.7943 LDB: ============= START OF LOAD BALANCING ============== 20723.7 LDB: ============== END OF LOAD BALANCING =============== 20723.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20723.7 LDB: ============= START OF LOAD BALANCING ============== 20723.9 LDB: Largest compute 5841 load 0.025095 is 21.1% of average load 0.119105 LDB: Average compute 0.001339 is 1.1% of average load 0.119105 LDB: TIME 20724 LOAD: AVG 0.119105 MAX 0.163277 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 20724 LOAD: AVG 0.119105 MAX 0.163277 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.117 MB LDB: TIME 20724 LOAD: AVG 0.119105 MAX 0.163277 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.117 MB LDB: ============== END OF LOAD BALANCING =============== 20724 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20724 PRESSURE: 7969000 -45.1933 89.9911 -84.677 89.992 -229.835 15.4796 -84.6766 15.4794 -40.4558 GPRESSURE: 7969000 22.3845 125.199 -179.445 57.811 -222.852 -33.3846 -45.8374 -24.9655 -29.5472 PRESSAVG: 7969000 18.9482 -5.38749 -19.4289 -5.38749 -5.42955 -4.76632 -19.4289 -4.76637 -13.3649 GPRESSAVG: 7969000 18.9319 -5.38688 -18.9662 -5.46885 -5.63513 -4.87895 -19.6589 -4.83791 -13.301 TIMING: 7969000 CPU: 20722.2, 0.00257183/step Wall: 20722.2, 0.00257183/step, 1.45094 hours remaining, 211.296875 MB of memory in use. ENERGY: 7969000 598.8977 1754.8361 1732.4900 90.4183 -212632.1056 18126.3642 0.0000 0.0000 34295.5087 -156033.5906 297.4284 -190329.0993 -155947.9350 297.8202 -105.1613 -76.6716 561449.9706 0.0512 -0.0014 WRITING VELOCITIES TO RESTART FILE AT STEP 7970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7970000 -139.639 151.529 14.1101 151.529 -164.003 72.2521 14.1095 72.2532 5.91791 GPRESSURE: 7970000 -158.865 190.492 -120.566 157.955 -151.865 31.2808 111.254 100.932 112.878 PRESSAVG: 7970000 15.7814 -8.28402 -1.28432 -8.28403 9.55032 -1.75614 -1.28431 -1.75612 -10.8229 GPRESSAVG: 7970000 15.9009 -8.48895 -1.72846 -7.79954 9.55619 -2.04548 -1.11827 -1.4595 -10.8857 TIMING: 7970000 CPU: 20724.8, 0.00257366/step Wall: 20724.8, 0.00257366/step, 1.45126 hours remaining, 211.296875 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: 7970000 613.9102 1848.1885 1726.6440 109.2448 -212318.8276 18103.3647 0.0000 0.0000 34431.4386 -155486.0368 298.6073 -189917.4754 -155394.0189 297.7344 -99.2414 -65.9510 560508.6154 4.8363 4.8571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7970000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7970000 WRITING COORDINATES TO RESTART FILE AT STEP 7970000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7971000 -312.953 -24.1361 -2.72749 -24.1365 46.1063 -30.3808 -2.72683 -30.3812 165.743 GPRESSURE: 7971000 -286.49 -0.621888 -13.9338 -19.0776 131.342 -37.3887 -11.3606 -43.3397 163.05 PRESSAVG: 7971000 1.54726 -1.86583 -26.7959 -1.86584 0.402447 26.9348 -26.7959 26.9348 -10.2519 GPRESSAVG: 7971000 1.79925 -1.54213 -26.5978 -2.01838 0.45093 27.4011 -26.8598 26.5821 -10.5497 TIMING: 7971000 CPU: 20727.4, 0.00257767/step Wall: 20727.4, 0.00257767/step, 1.45281 hours remaining, 211.296875 MB of memory in use. ENERGY: 7971000 591.0132 1758.5686 1711.8253 101.2881 -212196.4455 18185.7609 0.0000 0.0000 34443.3942 -155404.5952 298.7110 -189847.9894 -155310.3894 298.8497 -33.7012 2.6343 560537.8011 -2.7674 -2.7665 PRESSURE: 7972000 53.3667 -31.611 5.17714 -31.6122 22.3963 -180.992 5.17755 -180.992 14.5578 GPRESSURE: 7972000 112.309 -30.1112 -3.32914 -82.7479 54.9889 -188.476 46.5359 -179.464 23.5906 PRESSAVG: 7972000 21.8098 12.7715 -9.71261 12.7715 5.70866 5.07515 -9.71263 5.07517 -25.2013 GPRESSAVG: 7972000 21.5261 12.9123 -9.7295 12.5346 5.98588 4.86456 -9.88187 5.24382 -25.092 TIMING: 7972000 CPU: 20729.9, 0.00257176/step Wall: 20729.9, 0.00257176/step, 1.44876 hours remaining, 211.296875 MB of memory in use. ENERGY: 7972000 608.4977 1818.5343 1750.0603 96.0842 -212604.0649 18355.6637 0.0000 0.0000 34640.1248 -155335.0998 300.4171 -189975.2246 -155235.2536 299.0702 30.1069 63.6296 561938.7539 0.7724 0.8067 LDB: ============= START OF LOAD BALANCING ============== 20734 LDB: ============== END OF LOAD BALANCING =============== 20734 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20734 LDB: ============= START OF LOAD BALANCING ============== 20734.3 LDB: Largest compute 5841 load 0.027407 is 23.0% of average load 0.119082 LDB: Average compute 0.001347 is 1.1% of average load 0.119082 LDB: TIME 20734.3 LOAD: AVG 0.119082 MAX 0.16602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 20734.3 LOAD: AVG 0.119082 MAX 0.16602 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 20734.3 LOAD: AVG 0.119082 MAX 0.16602 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 20734.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20734.3 PRESSURE: 7973000 -366.7 3.13921 -197.599 3.13855 -383.789 115.679 -197.6 115.677 48.4092 GPRESSURE: 7973000 -375.308 24.8652 -218.316 -60.6352 -351.569 76.6482 -193.548 205.29 108.063 PRESSAVG: 7973000 -21.3023 12.35 18.9854 12.3501 17.9171 1.42316 18.9854 1.42313 13.925 GPRESSAVG: 7973000 -21.5034 12.0128 18.4723 12.8048 17.7587 0.895566 19.3025 1.62814 14.2634 TIMING: 7973000 CPU: 20732.5, 0.00259712/step Wall: 20732.5, 0.00259712/step, 1.46232 hours remaining, 210.785156 MB of memory in use. ENERGY: 7973000 579.7212 1875.7313 1736.5186 92.6788 -211572.4993 17841.8722 0.0000 0.0000 34555.5665 -154890.4107 299.6838 -189445.9771 -154796.8741 299.8871 -234.0265 -206.2713 565580.3231 3.5133 3.5062 PRESSURE: 7974000 153.907 30.8626 -45.4652 30.862 143.817 -114.034 -45.4639 -114.036 99.2374 GPRESSURE: 7974000 176.314 -57.4912 -18.0251 -17.9373 175.172 -113.38 61.298 -72.8636 138.07 PRESSAVG: 7974000 -19.0101 1.5103 -28.666 1.51027 6.93141 8.99314 -28.666 8.99313 -0.0578476 GPRESSAVG: 7974000 -18.8942 1.60708 -27.7895 1.29934 6.92152 9.6506 -28.7996 9.00791 -0.212796 TIMING: 7974000 CPU: 20735.1, 0.00257419/step Wall: 20735.1, 0.00257419/step, 1.4487 hours remaining, 210.785156 MB of memory in use. ENERGY: 7974000 588.8501 1827.2500 1762.4761 105.4103 -212752.1558 18605.0563 0.0000 0.0000 34539.1896 -155323.9234 299.5418 -189863.1130 -155234.5520 300.0011 132.3202 163.1851 562397.9335 -4.0455 -4.0618 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7975000 WRITING COORDINATES TO RESTART FILE AT STEP 7975000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7975000 16.2837 141.824 72.5736 141.825 -155.572 3.58832 72.573 3.58694 -32.7413 GPRESSURE: 7975000 83.5618 219.409 -36.0084 105.071 -168.031 -15.268 205.504 -32.0875 14.0155 PRESSAVG: 7975000 -21.9219 -18.0446 -21.0425 -18.0446 36.1743 14.01 -21.0425 14.01 -0.701823 GPRESSAVG: 7975000 -22.0667 -17.8519 -21.3859 -18.1066 36.3828 13.8791 -20.8493 13.7473 -0.774454 TIMING: 7975000 CPU: 20737.7, 0.00262799/step Wall: 20737.7, 0.00262799/step, 1.47824 hours remaining, 210.785156 MB of memory in use. ENERGY: 7975000 575.7093 1775.7418 1743.4188 98.5272 -212695.0214 18326.5130 0.0000 0.0000 34385.4225 -155789.6887 298.2082 -190175.1112 -155693.9920 298.8850 -57.3433 -23.4845 562253.4112 4.5169 4.5139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7975000 WRITING VELOCITIES TO RESTART FILE AT STEP 7975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7976000 179.429 -36.7284 -48.6883 -36.7281 -90.7466 108.742 -48.6871 108.743 -324.587 GPRESSURE: 7976000 183.333 -46.4857 18.5608 -72.2386 -69.7257 47.4965 -40.1016 132.993 -262.121 PRESSAVG: 7976000 -8.47571 -19.8172 -2.75544 -19.8172 -16.984 -6.79538 -2.75544 -6.79539 -5.27798 GPRESSAVG: 7976000 -8.05622 -20.2571 -2.95309 -19.7238 -17.2474 -6.6639 -2.46723 -6.50127 -5.25067 TIMING: 7976000 CPU: 20740.3, 0.00257515/step Wall: 20740.3, 0.00257515/step, 1.44781 hours remaining, 210.785156 MB of memory in use. ENERGY: 7976000 557.9999 1777.3723 1740.3053 110.0239 -212236.0967 17968.1963 0.0000 0.0000 34727.0017 -155355.1972 301.1706 -190082.1990 -155262.1129 298.5669 -78.6348 -49.5044 560608.8947 -10.2459 -10.1848 LDB: ============= START OF LOAD BALANCING ============== 20744.4 LDB: ============== END OF LOAD BALANCING =============== 20744.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20744.4 LDB: ============= START OF LOAD BALANCING ============== 20744.6 LDB: Largest compute 5841 load 0.025314 is 21.2% of average load 0.119157 LDB: Average compute 0.001344 is 1.1% of average load 0.119157 LDB: TIME 20744.6 LOAD: AVG 0.119157 MAX 0.165453 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 20744.6 LOAD: AVG 0.119157 MAX 0.165453 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 20744.6 LOAD: AVG 0.119157 MAX 0.165453 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20744.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20744.6 PRESSURE: 7977000 -96.2207 125.501 -81.9244 125.502 207.572 230.198 -81.925 230.198 -156.99 GPRESSURE: 7977000 -122.069 115.84 -99.1943 56.2548 287.849 222.823 -115.08 160.131 -107.118 PRESSAVG: 7977000 20.6434 10.9026 -6.6172 10.9026 -4.59258 -32.5569 -6.61724 -32.5569 -34.5614 GPRESSAVG: 7977000 20.4043 10.7262 -6.38877 10.7819 -4.82259 -32.2431 -6.8052 -32.9283 -34.389 TIMING: 7977000 CPU: 20742.9, 0.00258925/step Wall: 20742.9, 0.00258925/step, 1.45501 hours remaining, 211.296875 MB of memory in use. ENERGY: 7977000 596.8122 1816.5345 1706.4033 97.5210 -212492.4081 18360.4101 0.0000 0.0000 34484.6241 -155430.1029 299.0685 -189914.7270 -155337.3253 299.4104 -15.2130 19.5538 562422.9322 -6.1702 -6.2691 PRESSURE: 7978000 -14.8394 125.039 179.447 125.038 -132.246 -24.4975 179.446 -24.4963 -49.0407 GPRESSURE: 7978000 19.8442 152.42 156.951 113.558 -131.54 -9.21109 191.623 39.2112 15.3315 PRESSAVG: 7978000 -6.62077 -33.8761 1.11877 -33.8761 14.7597 0.719161 1.11872 0.719143 -11.5882 GPRESSAVG: 7978000 -6.4875 -33.5438 0.574667 -34.2739 14.4748 0.666869 1.17348 0.647557 -11.4946 TIMING: 7978000 CPU: 20745.5, 0.00257141/step Wall: 20745.5, 0.00257141/step, 1.44428 hours remaining, 211.296875 MB of memory in use. ENERGY: 7978000 617.2394 1784.0503 1721.5401 103.5267 -212712.9651 18431.9349 0.0000 0.0000 34463.3977 -155591.2760 298.8845 -190054.6737 -155500.7330 298.8103 -65.3754 -32.1214 563286.6646 -1.1498 -1.1691 PRESSURE: 7979000 -174.429 -48.9929 -55.6697 -48.9933 -203.062 -13.5744 -55.6695 -13.5727 -56.1306 GPRESSURE: 7979000 -169.818 -2.28104 -77.6265 -37.2796 -148.841 -43.4006 -63.399 6.22237 -8.61374 PRESSAVG: 7979000 -15.3755 -5.46446 3.85959 -5.46448 42.9348 -10.2689 3.8596 -10.2689 -19.3768 GPRESSAVG: 7979000 -15.3995 -5.49274 3.78926 -4.33912 42.9644 -10.5234 3.8977 -9.87543 -19.4949 TIMING: 7979000 CPU: 20748.1, 0.00257072/step Wall: 20748.1, 0.00257072/step, 1.44317 hours remaining, 211.296875 MB of memory in use. ENERGY: 7979000 625.7515 1725.1898 1731.9387 95.3794 -212511.9117 18319.5304 0.0000 0.0000 34400.2790 -155613.8431 298.3371 -190014.1221 -155518.7208 298.4218 -144.5406 -109.0910 562666.2235 2.7275 2.6900 PRESSURE: 7980000 -6.91506 -151.202 71.207 -151.201 -53.1702 23.1106 71.2061 23.11 -232.679 GPRESSURE: 7980000 5.73866 -168.759 91.4162 -167.2 13.5019 57.0162 67.5959 -8.53356 -199.042 PRESSAVG: 7980000 -41.0831 13.4492 -7.0199 13.4492 39.7475 -6.11998 -7.0199 -6.11998 12.3949 GPRESSAVG: 7980000 -41.2411 13.5084 -6.52485 12.8748 39.8276 -6.19773 -7.01042 -6.16046 12.2605 TIMING: 7980000 CPU: 20750.6, 0.00257695/step Wall: 20750.6, 0.00257695/step, 1.44596 hours remaining, 211.296875 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: 7980000 595.1138 1763.1360 1754.3300 94.9001 -212409.0486 18156.6702 0.0000 0.0000 34416.5855 -155628.3130 298.4785 -190044.8985 -155532.4330 298.3303 -97.5882 -59.9337 562683.6874 3.6864 3.6157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7980000 WRITING COORDINATES TO DCD FILE MD.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 ============== 20754.7 LDB: ============== END OF LOAD BALANCING =============== 20754.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20754.7 LDB: ============= START OF LOAD BALANCING ============== 20754.9 LDB: Largest compute 5841 load 0.026642 is 22.4% of average load 0.119097 LDB: Average compute 0.001337 is 1.1% of average load 0.119097 LDB: TIME 20755 LOAD: AVG 0.119097 MAX 0.166696 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 20755 LOAD: AVG 0.119097 MAX 0.166696 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: TIME 20755 LOAD: AVG 0.119097 MAX 0.166696 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: ============== END OF LOAD BALANCING =============== 20755 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20755 PRESSURE: 7981000 -40.9958 -40.3411 -28.5982 -40.3405 8.77795 -117.272 -28.5991 -117.273 -356.151 GPRESSURE: 7981000 -44.5357 39.832 66.0667 -6.74859 75.7723 -122.69 -87.0514 -220.401 -325.271 PRESSAVG: 7981000 -3.75636 -37.3423 -6.65457 -37.3423 -11.0763 1.16489 -6.65461 1.16489 12.6711 GPRESSAVG: 7981000 -3.37622 -37.3641 -6.40664 -37.6717 -11.2372 1.06342 -7.22584 0.829469 12.4684 TIMING: 7981000 CPU: 20753.2, 0.00260158/step Wall: 20753.2, 0.00260158/step, 1.45906 hours remaining, 212.066406 MB of memory in use. ENERGY: 7981000 559.9373 1740.5737 1743.6265 105.0661 -211942.9663 18012.9105 0.0000 0.0000 34649.2826 -155131.5696 300.4965 -189780.8522 -155042.8403 298.7070 -129.4562 -98.0116 561833.0043 -0.7205 -0.7150 PRESSURE: 7982000 65.3701 -81.6107 -209.421 -81.6123 -128.443 -64.5254 -209.421 -64.5259 -147.331 GPRESSURE: 7982000 124.916 -176.566 -202.559 2.85492 -98.3359 -18.8791 -176.011 -109.807 -124.379 PRESSAVG: 7982000 40.0701 12.759 -8.998 12.7589 -2.47686 -30.9636 -8.99804 -30.9636 -24.595 GPRESSAVG: 7982000 39.7652 12.7431 -9.3664 13.2175 -2.39022 -30.756 -8.84098 -30.5915 -24.4154 TIMING: 7982000 CPU: 20755.8, 0.00256836/step Wall: 20755.8, 0.00256836/step, 1.43971 hours remaining, 212.066406 MB of memory in use. ENERGY: 7982000 606.3973 1869.0334 1738.1676 99.1631 -211728.7788 18032.6859 0.0000 0.0000 34354.1151 -155029.2163 297.9367 -189383.3314 -154942.9090 299.7255 -70.1345 -32.5997 562758.9887 4.3327 4.3199 PRESSURE: 7983000 -187.354 -16.7503 43.3153 -16.7504 -144.85 61.247 43.3157 61.2466 88.9708 GPRESSURE: 7983000 -115.041 -36.8536 38.4289 -11.9257 -135.82 56.3733 40.6609 50.173 109.924 PRESSAVG: 7983000 28.8668 1.98675 3.99045 1.98677 16.9034 -28.2548 3.99046 -28.2548 -28.472 GPRESSAVG: 7983000 28.8665 2.03384 4.12795 1.92751 17.0615 -28.7862 3.95694 -27.9635 -28.722 TIMING: 7983000 CPU: 20758.4, 0.00256109/step Wall: 20758.4, 0.00256109/step, 1.43492 hours remaining, 212.066406 MB of memory in use. ENERGY: 7983000 594.0105 1750.6814 1722.8195 104.8055 -211579.3237 18023.6472 0.0000 0.0000 34756.3666 -154626.9931 301.4252 -189383.3596 -154536.0873 300.6110 -81.0778 -46.9792 563519.3697 5.7661 5.7353 PRESSURE: 7984000 152.361 124.252 -98.6669 124.251 88.9227 -214.119 -98.6666 -214.119 -37.6068 GPRESSURE: 7984000 170.801 205.996 -70.8416 105.033 137.403 -158.436 -31.925 -137.171 5.35159 PRESSAVG: 7984000 10.4399 11.793 0.703953 11.7929 4.59928 -31.2342 0.703949 -31.2341 -8.5226 GPRESSAVG: 7984000 10.542 11.7142 0.689611 11.5524 4.20088 -30.5883 1.00094 -31.6121 -8.2886 TIMING: 7984000 CPU: 20760.9, 0.00256215/step Wall: 20760.9, 0.00256215/step, 1.4348 hours remaining, 212.066406 MB of memory in use. ENERGY: 7984000 596.1105 1803.3267 1730.8139 101.0006 -212573.0579 18405.2621 0.0000 0.0000 34543.8372 -155392.7068 299.5821 -189936.5440 -155298.2057 300.2809 67.8923 104.5185 561386.8218 2.1722 2.1514 LDB: ============= START OF LOAD BALANCING ============== 20765 LDB: ============== END OF LOAD BALANCING =============== 20765 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20765 LDB: ============= START OF LOAD BALANCING ============== 20765.2 LDB: Largest compute 5841 load 0.024590 is 20.6% of average load 0.119182 LDB: Average compute 0.001337 is 1.1% of average load 0.119182 LDB: TIME 20765.2 LOAD: AVG 0.119182 MAX 0.165852 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.422 MB LDB: TIME 20765.2 LOAD: AVG 0.119182 MAX 0.165852 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: TIME 20765.2 LOAD: AVG 0.119182 MAX 0.165852 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20765.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20765.2 PRESSURE: 7985000 172.719 -52.0679 -108.145 -52.0676 66.4599 61.1483 -108.145 61.1485 78.0768 GPRESSURE: 7985000 195.416 -32.4204 -9.70262 -105.95 142.96 72.5872 -160.764 58.481 87.1268 PRESSAVG: 7985000 -13.5577 2.92944 7.34294 2.92943 12.2059 1.17695 7.34293 1.17695 12.7972 GPRESSAVG: 7985000 -13.3483 2.9293 7.52595 2.88436 12.5857 1.01917 7.39418 1.11424 12.3372 TIMING: 7985000 CPU: 20763.5, 0.00258537/step Wall: 20763.5, 0.00258537/step, 1.44709 hours remaining, 212.375000 MB of memory in use. ENERGY: 7985000 605.3116 1801.4614 1748.9882 110.8250 -212137.9159 18271.9326 0.0000 0.0000 34241.1756 -155358.2214 296.9572 -189599.3970 -155267.1457 299.7044 105.7518 141.8345 561015.7560 3.8151 3.8582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7985000 WRITING COORDINATES TO DCD FILE MD.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 19.491 -91.9063 -85.9348 -91.9056 -61.8299 68.6563 -85.9355 68.6573 -331.112 GPRESSURE: 7986000 16.3077 -160.48 -44.6669 -43.0268 21.0342 68.193 -113.661 103.707 -319.196 PRESSAVG: 7986000 -2.20169 4.80678 16.1638 4.80679 11.9597 14.8512 16.1638 14.8512 -5.4239 GPRESSAVG: 7986000 -2.21012 4.72185 15.5979 5.15434 11.6148 15.2524 15.8787 15.0196 -5.27979 TIMING: 7986000 CPU: 20766.1, 0.00259188/step Wall: 20766.1, 0.00259189/step, 1.45002 hours remaining, 212.578125 MB of memory in use. ENERGY: 7986000 651.5917 1730.8159 1741.1074 109.3188 -212495.9652 18288.9989 0.0000 0.0000 34324.1216 -155650.0110 297.6766 -189974.1326 -155556.4416 298.5188 -124.4835 -93.9512 562709.3866 1.4447 1.3749 PRESSURE: 7987000 331.348 44.173 90.9391 44.173 -122.94 -156.224 90.9388 -156.224 192.111 GPRESSURE: 7987000 311.511 9.15798 70.4796 64.64 -68.8181 -202.584 139.284 -124.865 261.363 PRESSAVG: 7987000 9.99847 34.3703 -5.30287 34.3703 -18.5996 22.5386 -5.3028 22.5386 5.92215 GPRESSAVG: 7987000 9.86101 34.7681 -5.08501 33.5893 -18.6872 22.2798 -5.26864 22.1892 5.84556 TIMING: 7987000 CPU: 20768.7, 0.00256037/step Wall: 20768.7, 0.00256037/step, 1.43167 hours remaining, 212.578125 MB of memory in use. ENERGY: 7987000 585.3779 1745.8479 1762.0254 91.1778 -212761.6146 18456.3985 0.0000 0.0000 34500.8874 -155619.8996 299.2096 -190120.7871 -155528.4396 298.0552 133.5063 168.0186 559685.5806 -0.8930 -0.9935 PRESSURE: 7988000 173.196 49.6844 51.0911 49.6837 311.113 -118.555 51.0903 -118.554 53.4604 GPRESSURE: 7988000 265.289 -18.3406 85.0683 49.7858 319.394 -33.3061 23.9992 -90.9457 54.8586 PRESSAVG: 7988000 17.8968 -25.1302 10.2641 -25.1302 9.49876 -10.2714 10.2641 -10.2715 -20.7072 GPRESSAVG: 7988000 17.8197 -25.5025 10.3346 -25.1827 9.54552 -10.4926 9.87818 -9.98793 -20.9098 TIMING: 7988000 CPU: 20771.2, 0.00256708/step Wall: 20771.2, 0.00256708/step, 1.43471 hours remaining, 212.578125 MB of memory in use. ENERGY: 7988000 582.8473 1771.6239 1744.2834 101.0900 -212608.9158 18637.3376 0.0000 0.0000 34347.0209 -155424.7128 297.8752 -189771.7337 -155330.1453 298.9734 179.2563 213.1806 561413.6031 2.2295 2.1518 LDB: ============= START OF LOAD BALANCING ============== 20775.3 LDB: ============== END OF LOAD BALANCING =============== 20775.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20775.3 LDB: ============= START OF LOAD BALANCING ============== 20775.5 LDB: Largest compute 5841 load 0.026772 is 22.5% of average load 0.119169 LDB: Average compute 0.001339 is 1.1% of average load 0.119169 LDB: TIME 20775.5 LOAD: AVG 0.119169 MAX 0.166409 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.133 MB LDB: TIME 20775.5 LOAD: AVG 0.119169 MAX 0.166409 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: TIME 20775.5 LOAD: AVG 0.119169 MAX 0.166409 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20775.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 20775.5 Info: useSync: 0 useProxySync: 0 PRESSURE: 7989000 -43.8194 171.286 122.02 171.286 -51.9517 -151.99 122.02 -151.991 -142.435 GPRESSURE: 7989000 -97.9064 144.211 95.4327 165.85 8.74027 -24.8852 104.529 -193.543 -44.3712 PRESSAVG: 7989000 -27.3734 0.281928 21.4559 0.281971 2.75936 -2.23446 21.4559 -2.23451 34.435 GPRESSAVG: 7989000 -27.5524 0.558825 21.1181 0.64195 2.52038 -1.96948 21.8729 -2.48828 34.7841 TIMING: 7989000 CPU: 20773.8, 0.00258702/step Wall: 20773.8, 0.00258702/step, 1.44514 hours remaining, 212.125000 MB of memory in use. ENERGY: 7989000 581.7779 1783.1860 1728.0968 111.5947 -212529.9800 18311.1646 0.0000 0.0000 34580.6248 -155433.5352 299.9011 -190014.1600 -155344.0256 298.8136 -79.4021 -44.5125 562043.2100 3.2736 3.2507 PRESSURE: 7990000 -209.087 -99.4913 -156.132 -99.4922 -120.551 49.3958 -156.13 49.3949 69.8651 GPRESSURE: 7990000 -159.421 -109.84 -210.778 -136.428 -92.2107 -18.2867 -47.8452 143.535 84.6114 PRESSAVG: 7990000 27.8568 12.1411 33.3664 12.1411 29.3678 31.2154 33.3664 31.2154 -54.3406 GPRESSAVG: 7990000 28.1891 12.1714 33.8388 12.2547 29.5613 31.0267 32.9068 31.4224 -54.8383 TIMING: 7990000 CPU: 20776.4, 0.00257784/step Wall: 20776.4, 0.00257784/step, 1.4393 hours remaining, 212.195312 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: 7990000 602.0446 1730.1278 1712.1034 97.2677 -212248.1790 18089.7558 0.0000 0.0000 34789.7513 -155227.1283 301.7148 -190016.8796 -155127.2888 299.4504 -86.5910 -55.6734 561930.3934 0.9613 0.9707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7990000 WRITING COORDINATES TO DCD FILE MD.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 -173.475 36.9137 -99.0504 36.913 -105.752 200.77 -99.0514 200.769 -69.3009 GPRESSURE: 7991000 -96.4302 94.0603 -49.8259 -23.9265 -112.221 192.536 -112.378 206.665 -43.6972 PRESSAVG: 7991000 31.5401 -8.65617 13.1042 -8.6562 7.1568 0.00918837 13.1042 0.00913973 -36.8089 GPRESSAVG: 7991000 31.6615 -8.75045 13.1276 -8.99821 6.81385 0.180445 13.3895 -0.223287 -36.4276 TIMING: 7991000 CPU: 20779, 0.00265488/step Wall: 20779, 0.00265488/step, 1.48157 hours remaining, 212.320312 MB of memory in use. ENERGY: 7991000 599.4974 1800.3870 1725.7716 104.5063 -212012.2992 18120.1185 0.0000 0.0000 34501.4379 -155160.5804 299.2144 -189662.0183 -155065.1206 299.8424 -116.1760 -84.1161 562440.2058 0.6293 0.6826 PRESSURE: 7992000 263.683 88.8103 68.7219 88.811 50.1834 -94.1818 68.723 -94.1816 -229.679 GPRESSURE: 7992000 252.322 38.8323 -23.2494 127.075 105.685 -70.4761 154.444 -167.092 -164.967 PRESSAVG: 7992000 17.8773 -3.07785 10.8933 -3.07783 1.47628 -7.24802 10.8933 -7.24806 -15.4608 GPRESSAVG: 7992000 17.4734 -3.04319 10.9232 -3.16933 1.73697 -7.47192 10.6766 -6.79164 -15.4449 TIMING: 7992000 CPU: 20781.6, 0.00257043/step Wall: 20781.6, 0.00257043/step, 1.43373 hours remaining, 212.320312 MB of memory in use. ENERGY: 7992000 601.3785 1744.0288 1752.5767 105.7430 -211963.1278 18065.3256 0.0000 0.0000 34655.6942 -155038.3809 300.5522 -189694.0751 -154937.1713 299.7040 28.0626 64.3467 560050.8017 1.2976 1.2552 LDB: ============= START OF LOAD BALANCING ============== 20785.7 LDB: ============== END OF LOAD BALANCING =============== 20785.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20785.7 LDB: ============= START OF LOAD BALANCING ============== 20785.9 LDB: Largest compute 5841 load 0.027307 is 22.9% of average load 0.119101 LDB: Average compute 0.001347 is 1.1% of average load 0.119101 LDB: TIME 20785.9 LOAD: AVG 0.119101 MAX 0.168671 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 20785.9 LOAD: AVG 0.119101 MAX 0.168671 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 20785.9 LOAD: AVG 0.119101 MAX 0.168671 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 20785.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20785.9 PRESSURE: 7993000 16.6525 -249.001 18.9242 -249.002 160.824 84.3636 18.9257 84.3629 218.862 GPRESSURE: 7993000 56.2937 -231.392 41.1614 -277.203 203.884 67.7454 67.2248 106.036 226.253 PRESSAVG: 7993000 -20.4204 -22.7951 -11.3785 -22.7951 18.2753 -25.1759 -11.3785 -25.1759 9.0763 GPRESSAVG: 7993000 -20.0676 -22.4076 -11.7141 -22.9665 18.3639 -25.279 -11.058 -25.3069 8.67566 TIMING: 7993000 CPU: 20784.2, 0.00258045/step Wall: 20784.2, 0.00258045/step, 1.4386 hours remaining, 210.847656 MB of memory in use. ENERGY: 7993000 577.8473 1788.1015 1749.2113 96.4848 -212739.0778 18512.9422 0.0000 0.0000 34545.0257 -155469.4650 299.5924 -190014.4906 -155380.7660 299.5907 132.1127 162.1435 562049.3105 2.3104 2.3240 PRESSURE: 7994000 -288.856 113.525 -102.221 113.525 -32.3406 -47.4104 -102.22 -47.412 -104.934 GPRESSURE: 7994000 -227.568 172.257 -55.5373 73.4059 -30.294 50.1906 -55.1344 -61.111 -72.5731 PRESSAVG: 7994000 15.0278 37.2828 -36.3199 37.2828 -16.3359 13.4131 -36.3199 13.4131 -5.19745 GPRESSAVG: 7994000 14.7661 36.9956 -36.0875 37.5583 -16.2697 13.2289 -36.5078 13.6044 -5.03845 TIMING: 7994000 CPU: 20786.8, 0.00257246/step Wall: 20786.8, 0.00257246/step, 1.43343 hours remaining, 211.050781 MB of memory in use. ENERGY: 7994000 581.2553 1774.5770 1749.5591 102.5321 -212141.2521 18014.1787 0.0000 0.0000 34626.8202 -155292.3298 300.3017 -189919.1500 -155201.7643 299.8682 -142.0436 -110.1451 562673.7242 -2.1685 -2.1807 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 7995000 WRITING COORDINATES TO RESTART FILE AT STEP 7995000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7995000 239.806 22.6015 23.9534 22.6005 -86.3545 -155.198 23.953 -155.198 127.262 GPRESSURE: 7995000 314.769 -105.981 43.7011 96.9756 -42.163 -128.858 15.3522 -196.603 99.1299 PRESSAVG: 7995000 10.7796 1.2599 -22.9426 1.25989 -15.9669 -15.7846 -22.9426 -15.7846 4.20911 GPRESSAVG: 7995000 10.7069 0.730831 -22.9895 1.48878 -16.0011 -15.1241 -22.9025 -15.9317 4.29074 TIMING: 7995000 CPU: 20789.4, 0.0025928/step Wall: 20789.4, 0.0025928/step, 1.44404 hours remaining, 211.050781 MB of memory in use. ENERGY: 7995000 621.7103 1832.8830 1733.0773 94.0811 -212620.8287 18320.6503 0.0000 0.0000 34979.7268 -155038.7000 303.3623 -190018.4268 -154938.8642 300.2321 93.5710 123.9121 559967.4105 -0.3261 -0.3345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7995000 WRITING VELOCITIES TO RESTART FILE AT STEP 7995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7996000 173.15 -81.54 54.2539 -81.5404 -35.5458 -63.953 54.253 -63.955 138.878 GPRESSURE: 7996000 181.303 13.1007 46.4986 -89.2404 30.8871 -85.0275 83.6805 -65.6796 177.782 PRESSAVG: 7996000 24.5075 -16.1363 -4.68976 -16.1363 -7.5173 -48.8268 -4.68981 -48.8269 -17.508 GPRESSAVG: 7996000 24.338 -15.9344 -4.83103 -16.0604 -7.49771 -48.9362 -4.72003 -49.1605 -17.7282 TIMING: 7996000 CPU: 20791.9, 0.00257481/step Wall: 20791.9, 0.00257481/step, 1.43331 hours remaining, 211.050781 MB of memory in use. ENERGY: 7996000 617.7457 1735.1858 1741.9794 94.2784 -212251.8934 18420.0543 0.0000 0.0000 34247.3933 -155395.2565 297.0112 -189642.6497 -155296.3668 299.3338 92.1605 129.9908 561812.0118 -0.1726 -0.2960 LDB: ============= START OF LOAD BALANCING ============== 20796 LDB: ============== END OF LOAD BALANCING =============== 20796 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20796 LDB: ============= START OF LOAD BALANCING ============== 20796.2 LDB: Largest compute 5841 load 0.027078 is 22.7% of average load 0.119118 LDB: Average compute 0.001339 is 1.1% of average load 0.119118 LDB: TIME 20796.2 LOAD: AVG 0.119118 MAX 0.166412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 20796.2 LOAD: AVG 0.119118 MAX 0.166412 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 20796.2 LOAD: AVG 0.119118 MAX 0.166412 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: ============== END OF LOAD BALANCING =============== 20796.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20796.2 PRESSURE: 7997000 -222.26 -218.14 -45.1024 -218.141 -111.088 -3.56678 -45.1028 -3.56665 -57.1377 GPRESSURE: 7997000 -199.878 -263.201 -95.1162 -163.62 -73.0905 -157.959 -31.1236 72.2028 -13.3628 PRESSAVG: 7997000 26.9285 24.7304 -22.3134 24.7304 -25.3618 -27.3996 -22.3134 -27.3996 8.78491 GPRESSAVG: 7997000 27.1963 24.6929 -21.7934 24.6137 -25.5624 -27.837 -22.4155 -27.3507 8.90738 TIMING: 7997000 CPU: 20794.5, 0.00258345/step Wall: 20794.5, 0.00258345/step, 1.4374 hours remaining, 212.449219 MB of memory in use. ENERGY: 7997000 643.8141 1737.8144 1753.1761 96.7590 -212480.3957 18176.2154 0.0000 0.0000 34466.4150 -155606.2016 298.9106 -190072.6166 -155511.3171 298.7205 -130.1617 -95.4439 561985.5624 3.4505 3.5137 PRESSURE: 7998000 12.2125 83.7659 78.9413 83.7664 332.344 -32.991 78.9401 -32.9911 197.084 GPRESSURE: 7998000 33.6725 127.533 57.5756 46.1829 348.597 -102.521 41.1424 -112.449 250.3 PRESSAVG: 7998000 9.06265 2.60357 9.28173 2.60357 -14.2304 19.1824 9.28172 19.1825 -3.03609 GPRESSAVG: 7998000 9.00454 2.50685 9.0646 2.39357 -14.0696 18.7093 9.10219 19.5954 -3.21169 TIMING: 7998000 CPU: 20797.1, 0.00257615/step Wall: 20797.1, 0.00257615/step, 1.43263 hours remaining, 212.449219 MB of memory in use. ENERGY: 7998000 580.4278 1758.8715 1717.5598 97.6722 -212746.1666 18452.8160 0.0000 0.0000 34482.3004 -155656.5189 299.0484 -190138.8193 -155569.9147 299.0185 180.5468 210.8568 561201.0638 -2.7346 -2.7589 PRESSURE: 7999000 -116.788 123.63 97.2458 123.63 -79.4734 12.6466 97.2461 12.6455 -56.5238 GPRESSURE: 7999000 -94.1989 107.644 42.3946 94.6294 14.4895 45.4717 160.783 20.997 -64.6169 PRESSAVG: 7999000 5.92463 14.334 -14.545 14.334 19.6138 -2.22533 -14.545 -2.22533 -31.849 GPRESSAVG: 7999000 6.05358 14.5233 -14.6513 14.6431 19.9072 -1.46041 -14.3444 -2.30977 -32.0123 TIMING: 7999000 CPU: 20799.7, 0.00257295/step Wall: 20799.7, 0.00257295/step, 1.43013 hours remaining, 212.449219 MB of memory in use. ENERGY: 7999000 660.8287 1751.0032 1732.4465 92.7101 -212160.9950 18121.1629 0.0000 0.0000 34221.1775 -155581.6662 296.7838 -189802.8437 -155480.7434 298.1526 -84.2619 -48.1088 562843.8486 -2.1035 -2.0172 PRESSURE: 8000000 -46.0865 -15.1246 51.5118 -15.1233 -51.3074 56.9926 51.513 56.9939 -250.865 GPRESSURE: 8000000 -0.384852 86.6766 70.5889 -34.8468 -13.7934 5.72669 15.477 91.0476 -237.167 PRESSAVG: 8000000 12.1283 -7.40438 9.29547 -7.40439 10.5959 41.111 9.29547 41.111 -29.6704 GPRESSAVG: 8000000 12.1243 -7.47442 9.9945 -7.40479 10.6533 40.8338 9.09307 41.1631 -29.5737 TIMING: 8000000 CPU: 20802.2, 0.00257103/step Wall: 20802.2, 0.00257103/step, 1.42835 hours remaining, 212.449219 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: 8000000 602.5181 1780.3881 1721.5610 97.7144 -212287.6584 18130.6033 0.0000 0.0000 34564.7647 -155390.1087 299.7636 -189954.8734 -155296.5030 298.6333 -116.0864 -83.7817 562738.0888 -2.3154 -2.2654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000000 WRITING COORDINATES TO DCD FILE MD.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 ============== 20806.3 LDB: ============== END OF LOAD BALANCING =============== 20806.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20806.3 LDB: ============= START OF LOAD BALANCING ============== 20806.6 LDB: Largest compute 5841 load 0.025653 is 21.5% of average load 0.119194 LDB: Average compute 0.001347 is 1.1% of average load 0.119194 LDB: TIME 20806.6 LOAD: AVG 0.119194 MAX 0.165121 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.07 MB LDB: TIME 20806.6 LOAD: AVG 0.119194 MAX 0.165121 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 20806.6 LOAD: AVG 0.119194 MAX 0.165121 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20806.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20806.6 PRESSURE: 8001000 -96.9731 -30.5181 117.194 -30.5192 -206.328 24.9524 117.193 24.9527 -84.5841 GPRESSURE: 8001000 8.58123 -30.8951 40.3079 -59.6839 -216.575 101.991 94.6967 -100.505 -86.374 PRESSAVG: 8001000 -38.4705 4.47406 -4.95809 4.47406 16.1893 1.72871 -4.95808 1.72866 19.3216 GPRESSAVG: 8001000 -38.4308 4.45509 -5.49261 4.22741 15.9709 1.89556 -4.84874 1.49527 19.4395 TIMING: 8001000 CPU: 20804.8, 0.00259058/step Wall: 20804.8, 0.00259058/step, 1.43849 hours remaining, 210.582031 MB of memory in use. ENERGY: 8001000 599.9966 1773.8602 1733.4390 101.0418 -212307.4409 18125.2734 0.0000 0.0000 34329.1254 -155644.7044 297.7200 -189973.8298 -155550.2052 299.0067 -129.2950 -98.1226 561715.0500 -0.9865 -1.0068 PRESSURE: 8002000 -179.408 77.5676 -12.4435 77.5687 -195.082 80.2289 -12.4437 80.2299 -5.06132 GPRESSURE: 8002000 -96.1834 63.4862 34.1759 58.3684 -171.621 42.4496 -73.972 128.471 -19.6326 PRESSAVG: 8002000 22.9923 19.4048 3.28693 19.4048 -25.1635 35.2836 3.28693 35.2836 -4.50276 GPRESSAVG: 8002000 22.8917 19.1385 3.39548 20.0484 -24.9264 34.8694 3.16897 35.3402 -4.66608 TIMING: 8002000 CPU: 20807.4, 0.00255903/step Wall: 20807.4, 0.00255903/step, 1.42026 hours remaining, 210.582031 MB of memory in use. ENERGY: 8002000 596.9559 1760.8467 1739.4092 98.9228 -212351.8479 18204.5207 0.0000 0.0000 34378.1689 -155573.0237 298.1453 -189951.1926 -155479.4157 297.8408 -126.5173 -95.8125 563368.8072 -2.2247 -2.2336 PRESSURE: 8003000 29.588 -99.9572 -24.5145 -99.9568 -29.4492 4.07026 -24.5144 4.0707 137.618 GPRESSURE: 8003000 12.1228 -199.596 9.95859 -0.657692 -6.12796 61.7766 -43.1047 -23.5157 226.849 PRESSAVG: 8003000 -10.0358 0.926925 -20.8061 0.926935 5.69764 -5.03148 -20.8062 -5.03147 -13.8205 GPRESSAVG: 8003000 -10.209 1.15769 -20.9478 0.477289 5.78234 -5.17929 -20.8725 -5.05065 -13.8603 TIMING: 8003000 CPU: 20810, 0.00256088/step Wall: 20810, 0.00256088/step, 1.42058 hours remaining, 210.582031 MB of memory in use. ENERGY: 8003000 591.2161 1762.6309 1717.9764 108.6422 -212594.6355 18449.3135 0.0000 0.0000 34564.4185 -155400.4379 299.7606 -189964.8563 -155298.9076 298.7296 45.9191 77.6145 562513.4263 -6.0529 -6.0956 PRESSURE: 8004000 -243.222 -103.251 -163.326 -103.25 178.74 61.3116 -163.327 61.3121 287.806 GPRESSURE: 8004000 -182.9 -74.946 -188.473 -61.0154 180.132 97.9577 -180.989 52.9309 323.997 PRESSAVG: 8004000 -26.5367 13.7451 -29.6025 13.7451 32.2274 17.6607 -29.6025 17.6606 -17.6535 GPRESSAVG: 8004000 -26.3949 13.5218 -29.4852 14.207 32.3313 18.2019 -29.5588 17.0481 -17.7067 TIMING: 8004000 CPU: 20812.5, 0.00256217/step Wall: 20812.5, 0.00256217/step, 1.42058 hours remaining, 210.582031 MB of memory in use. ENERGY: 8004000 632.7741 1776.9678 1737.3445 104.1041 -212281.9154 18196.7731 0.0000 0.0000 34641.6080 -155192.3439 300.4300 -189833.9519 -155094.1798 299.7387 74.4412 107.0763 560557.3683 -3.9876 -3.9234 LDB: ============= START OF LOAD BALANCING ============== 20816.5 LDB: ============== END OF LOAD BALANCING =============== 20816.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20816.6 LDB: ============= START OF LOAD BALANCING ============== 20816.8 LDB: Largest compute 5841 load 0.025581 is 21.5% of average load 0.119048 LDB: Average compute 0.001344 is 1.1% of average load 0.119048 LDB: TIME 20816.8 LOAD: AVG 0.119048 MAX 0.164418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.633 MB LDB: TIME 20816.8 LOAD: AVG 0.119048 MAX 0.164418 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.652 MB LDB: TIME 20816.8 LOAD: AVG 0.119048 MAX 0.164418 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.652 MB LDB: ============== END OF LOAD BALANCING =============== 20816.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20816.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8005000 WRITING COORDINATES TO RESTART FILE AT STEP 8005000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8005000 -343.561 1.82965 -74.9025 1.8305 -242.846 -22.584 -74.9039 -22.5839 24.1673 GPRESSURE: 8005000 -288.773 81.6674 -95.0184 21.1447 -180.782 -44.6154 -94.1402 3.99083 -6.64172 PRESSAVG: 8005000 10.21 0.192429 -10.4117 0.192465 -8.74751 2.76119 -10.4116 2.76117 -14.3093 GPRESSAVG: 8005000 10.232 0.37621 -10.7734 -0.454936 -8.79395 1.89516 -10.3566 3.21962 -14.3337 TIMING: 8005000 CPU: 20815.2, 0.00268347/step Wall: 20815.2, 0.00268347/step, 1.48709 hours remaining, 211.937500 MB of memory in use. ENERGY: 8005000 607.5579 1772.5149 1719.6537 99.6698 -212245.5231 17973.6815 0.0000 0.0000 34695.4693 -155376.9761 300.8971 -190072.4454 -155283.7482 299.3615 -187.4131 -158.7324 562421.5765 -4.2823 -4.2985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8005000 WRITING VELOCITIES TO RESTART FILE AT STEP 8005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8006000 74.4405 -44.3545 71.5392 -44.3549 -204.614 85.5035 71.539 85.5026 -51.2202 GPRESSURE: 8006000 164.641 -105.071 50.2636 -5.30837 -241.983 81.2837 100.496 120.925 -3.11912 PRESSAVG: 8006000 13.4087 -12.7075 2.81674 -12.7075 -33.042 -14.0093 2.81674 -14.0092 16.0934 GPRESSAVG: 8006000 13.7548 -12.76 2.98623 -12.0628 -33.3537 -13.7219 2.9507 -14.0961 16.1649 TIMING: 8006000 CPU: 20817.8, 0.00257156/step Wall: 20817.8, 0.00257156/step, 1.42436 hours remaining, 211.937500 MB of memory in use. ENERGY: 8006000 585.8771 1743.5066 1737.5767 105.5414 -211930.4675 17971.3510 0.0000 0.0000 34542.8178 -155243.7968 299.5732 -189786.6146 -155151.1296 299.5591 -60.4647 -26.8202 560386.6845 -1.1800 -1.1447 PRESSURE: 8007000 49.7914 64.9622 -11.0164 64.9614 141.566 -0.741396 -11.0155 -0.740078 52.7873 GPRESSURE: 8007000 107.956 19.6689 -17.9888 112.508 137.951 -27.7796 -32.3682 31.082 96.5175 PRESSAVG: 8007000 9.55566 3.49625 -16.1352 3.49629 -3.88274 28.1183 -16.1352 28.1182 1.81315 GPRESSAVG: 8007000 9.28699 3.833 -15.8684 3.05089 -3.59583 28.0296 -16.4154 28.3589 1.74974 TIMING: 8007000 CPU: 20820.3, 0.0025666/step Wall: 20820.3, 0.0025666/step, 1.4209 hours remaining, 211.937500 MB of memory in use. ENERGY: 8007000 609.4781 1837.2906 1739.3788 99.6976 -212073.8634 18300.7180 0.0000 0.0000 34388.4348 -155098.8655 298.2343 -189487.3003 -155004.7860 299.7962 81.3815 114.1418 563150.0440 2.4954 2.4803 PRESSURE: 8008000 217.698 114.47 63.8787 114.47 83.0538 -76.2671 63.8784 -76.2645 -21.2349 GPRESSURE: 8008000 219.495 138.081 -13.7051 121.608 86.1583 -76.6398 56.0205 26.4584 57.4603 PRESSAVG: 8008000 5.73743 -8.14435 2.36951 -8.14441 -0.632363 14.7376 2.36955 14.7376 -8.76217 GPRESSAVG: 8008000 5.73715 -8.22633 2.3534 -8.06627 -0.732457 14.8865 2.70088 14.4692 -8.73992 TIMING: 8008000 CPU: 20822.9, 0.00256705/step Wall: 20822.9, 0.00256705/step, 1.42044 hours remaining, 211.937500 MB of memory in use. ENERGY: 8008000 652.8174 1791.9971 1738.1508 99.3747 -212065.3621 18377.8117 0.0000 0.0000 34492.9793 -154912.2312 299.1410 -189405.2104 -154826.6879 300.3520 93.1724 121.0380 562578.6902 -1.2190 -1.2451 LDB: ============= START OF LOAD BALANCING ============== 20826.9 LDB: ============== END OF LOAD BALANCING =============== 20826.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20826.9 LDB: ============= START OF LOAD BALANCING ============== 20827.2 LDB: Largest compute 5841 load 0.024531 is 20.6% of average load 0.119168 LDB: Average compute 0.001345 is 1.1% of average load 0.119168 LDB: TIME 20827.2 LOAD: AVG 0.119168 MAX 0.165039 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.07 MB LDB: TIME 20827.2 LOAD: AVG 0.119168 MAX 0.165039 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 20827.2 LOAD: AVG 0.119168 MAX 0.165039 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: ============== END OF LOAD BALANCING =============== 20827.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20827.2 PRESSURE: 8009000 -227.748 6.31751 16.7201 6.3186 -197.166 -16.3396 16.7196 -16.3389 -177.929 GPRESSURE: 8009000 -161.567 -7.32087 -32.0669 7.2917 -157.406 8.20061 -46.643 -42.1821 -162.7 PRESSAVG: 8009000 -16.0351 -4.40674 -16.7962 -4.40674 19.3177 -11.2867 -16.7962 -11.2867 0.999926 GPRESSAVG: 8009000 -15.854 -4.45296 -17.1956 -4.16054 19.3404 -11.5409 -17.0784 -11.0794 0.947635 TIMING: 8009000 CPU: 20825.5, 0.00258609/step Wall: 20825.5, 0.00258609/step, 1.43025 hours remaining, 209.871094 MB of memory in use. ENERGY: 8009000 586.9431 1792.4323 1753.3469 103.8954 -211634.8784 17838.4553 0.0000 0.0000 34474.8206 -155084.9848 298.9835 -189559.8053 -154987.9902 300.1179 -200.9477 -160.5578 563090.0371 1.4275 1.4780 PRESSURE: 8010000 -134.456 -47.4815 116.616 -47.4821 -93.6805 -126.622 116.617 -126.621 -161.254 GPRESSURE: 8010000 -88.3833 20.1663 140.808 -77.0254 -77.5966 -201.851 161.235 -101.654 -125.378 PRESSAVG: 8010000 -15.8088 -9.72976 30.4516 -9.72975 14.0765 8.48117 30.4515 8.48116 -2.90003 GPRESSAVG: 8010000 -15.7681 -9.72175 30.2554 -9.91506 13.9913 8.31068 30.6478 7.93229 -2.84561 TIMING: 8010000 CPU: 20828.1, 0.00256709/step Wall: 20828.1, 0.00256709/step, 1.41903 hours remaining, 210.070312 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: 8010000 632.0775 1810.1989 1735.9846 89.4709 -212368.7050 18179.4635 0.0000 0.0000 34536.1143 -155385.3953 299.5151 -189921.5096 -155283.9224 298.9294 -129.7969 -97.1194 562196.2790 -1.5441 -1.5408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8010000 WRITING COORDINATES TO DCD FILE MD.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 -164.475 10.1921 106.668 10.1931 -17.5081 42.747 106.668 42.748 -215.54 GPRESSURE: 8011000 -96.3191 -1.59371 194.03 -33.7135 -79.599 35.5015 79.441 -33.9845 -128.118 PRESSAVG: 8011000 6.35663 -4.87037 -7.00612 -4.87033 -18.674 -1.18436 -7.0061 -1.18429 -7.5196 GPRESSAVG: 8011000 6.25215 -5.10107 -6.9793 -5.0423 -18.8501 -1.48473 -7.01499 -1.22689 -7.29489 TIMING: 8011000 CPU: 20830.9, 0.00287462/step Wall: 20830.9, 0.00287462/step, 1.58823 hours remaining, 210.070312 MB of memory in use. ENERGY: 8011000 649.3489 1762.7011 1723.5966 98.5980 -212243.4940 18123.8892 0.0000 0.0000 34165.0686 -155720.2917 296.2972 -189885.3603 -155630.0180 298.6265 -132.5078 -101.3452 561500.6563 -6.6123 -6.6309 PRESSURE: 8012000 160.887 -66.7197 -134.018 -66.7191 -248.21 -52.1439 -134.018 -52.145 158.12 GPRESSURE: 8012000 218.597 -82.203 -194.676 36.5842 -197.651 -77.7904 -26.4019 -3.7694 150.179 PRESSAVG: 8012000 3.9429 21.2061 -1.16053 21.2061 -22.8428 8.24482 -1.1605 8.24476 11.5161 GPRESSAVG: 8012000 3.92603 22.001 -1.14819 20.9976 -22.7494 8.87289 -1.32757 8.12212 11.4363 TIMING: 8012000 CPU: 20833.5, 0.00256728/step Wall: 20833.5, 0.00256728/step, 1.41771 hours remaining, 210.070312 MB of memory in use. ENERGY: 8012000 602.9551 1800.9874 1740.9235 98.8354 -212614.3072 18571.8607 0.0000 0.0000 34427.3346 -155371.4107 298.5717 -189798.7453 -155279.5675 299.2496 23.5986 57.0418 562406.8033 -2.4613 -2.4624 LDB: ============= START OF LOAD BALANCING ============== 20837.5 LDB: ============== END OF LOAD BALANCING =============== 20837.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20837.5 LDB: ============= START OF LOAD BALANCING ============== 20837.8 LDB: Largest compute 5841 load 0.026393 is 22.2% of average load 0.119031 LDB: Average compute 0.001347 is 1.1% of average load 0.119031 LDB: TIME 20837.8 LOAD: AVG 0.119031 MAX 0.166203 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 20837.8 LOAD: AVG 0.119031 MAX 0.166203 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.047 MB LDB: TIME 20837.8 LOAD: AVG 0.119031 MAX 0.166203 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20837.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20837.8 PRESSURE: 8013000 -77.1813 133.287 137.07 133.288 -147.13 -84.0834 137.07 -84.0834 -145.886 GPRESSURE: 8013000 -63.6836 35.4509 175.345 77.6178 -79.287 -106.922 100.524 -57.3202 -123.557 PRESSAVG: 8013000 -24.0799 -9.8046 -3.77516 -9.80461 28.5319 -34.8129 -3.77517 -34.813 -15.9499 GPRESSAVG: 8013000 -23.9901 -10.0734 -3.84041 -9.7472 28.7468 -34.9209 -3.61991 -34.8715 -16.2242 TIMING: 8013000 CPU: 20836.1, 0.00258632/step Wall: 20836.1, 0.00258632/step, 1.42751 hours remaining, 210.785156 MB of memory in use. ENERGY: 8013000 609.0743 1754.7050 1738.2518 96.1877 -212361.1945 18267.5412 0.0000 0.0000 34603.1504 -155292.2840 300.0965 -189895.4345 -155198.7101 299.4815 -123.3990 -88.8425 560716.2377 -3.8326 -3.8225 PRESSURE: 8014000 31.5305 -109.698 74.3757 -109.699 43.8776 -27.5844 74.3749 -27.5833 -76.706 GPRESSURE: 8014000 67.5135 -107.34 59.1529 -135.906 70.6786 -35.4546 76.8818 -82.1538 -34.9244 PRESSAVG: 8014000 9.50524 6.5954 41.3183 6.59541 -19.5006 -21.7317 41.3183 -21.7318 8.65244 GPRESSAVG: 8014000 9.14181 6.19866 41.5991 7.17666 -19.6085 -22.0416 41.0777 -21.519 8.96723 TIMING: 8014000 CPU: 20838.7, 0.00257511/step Wall: 20838.7, 0.00257511/step, 1.4206 hours remaining, 210.785156 MB of memory in use. ENERGY: 8014000 642.4745 1792.9221 1738.6838 100.6780 -212155.0565 18205.3752 0.0000 0.0000 34534.5664 -155140.3566 299.5017 -189674.9229 -155049.2037 300.1048 -0.4326 34.4225 560439.1845 -0.4476 -0.4998 PRESSURE: 8015000 -300.71 -54.1811 10.565 -54.1809 -156.302 -84.3279 10.5644 -84.3275 -175.477 GPRESSURE: 8015000 -252.625 -46.5413 99.116 -9.88729 -158.87 -81.6053 -34.9079 -126.216 -112.893 PRESSAVG: 8015000 -18.718 -12.7238 1.09894 -12.7238 32.2789 -36.2561 1.09895 -36.2561 -2.9695 GPRESSAVG: 8015000 -18.6492 -12.2271 1.01548 -13.1661 32.3886 -35.9978 1.28626 -36.6775 -3.16887 TIMING: 8015000 CPU: 20841.2, 0.0025688/step Wall: 20841.2, 0.0025688/step, 1.41641 hours remaining, 210.785156 MB of memory in use. ENERGY: 8015000 604.6532 1834.7935 1748.9905 95.6143 -211872.5565 17841.2192 0.0000 0.0000 34639.7289 -155107.5569 300.4137 -189747.2858 -155008.3174 299.9100 -210.8296 -174.7959 562403.1271 3.5305 3.5235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8015000 WRITING COORDINATES TO DCD FILE MD.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 -65.937 -67.8714 -83.4668 -67.8712 -27.0907 -17.2591 -83.4666 -17.2588 110.6 GPRESSURE: 8016000 -52.0235 -98.3572 -32.6924 25.5084 13.5427 15.2902 -184.763 1.99415 152.611 PRESSAVG: 8016000 -23.6224 1.15884 6.76517 1.15881 26.3038 1.52647 6.7652 1.52644 -1.44866 GPRESSAVG: 8016000 -23.5923 0.805471 6.36325 1.25102 26.0493 1.36132 6.60131 1.90403 -1.35195 TIMING: 8016000 CPU: 20843.8, 0.00258398/step Wall: 20843.8, 0.00258398/step, 1.42406 hours remaining, 210.785156 MB of memory in use. ENERGY: 8016000 620.0207 1837.9926 1735.2861 96.3424 -212231.2392 18144.4853 0.0000 0.0000 34445.0139 -155352.0981 298.7250 -189797.1120 -155268.4453 299.2808 5.8575 38.0435 561276.3793 0.4109 0.3683 LDB: ============= START OF LOAD BALANCING ============== 20847.9 LDB: ============== END OF LOAD BALANCING =============== 20847.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20847.9 LDB: ============= START OF LOAD BALANCING ============== 20848.1 LDB: Largest compute 5841 load 0.026643 is 22.4% of average load 0.119098 LDB: Average compute 0.001344 is 1.1% of average load 0.119098 LDB: TIME 20848.1 LOAD: AVG 0.119098 MAX 0.165424 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 20848.1 LOAD: AVG 0.119098 MAX 0.165424 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: TIME 20848.1 LOAD: AVG 0.119098 MAX 0.165424 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: ============== END OF LOAD BALANCING =============== 20848.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20848.1 PRESSURE: 8017000 -70.3262 85.8099 59.1378 85.8103 -16.4324 -42.8791 59.1369 -42.8801 -24.2003 GPRESSURE: 8017000 -29.0859 119.829 146.195 13.4291 42.8662 35.936 104.329 -76.7207 -33.6164 PRESSAVG: 8017000 -17.9481 -3.09413 -15.7092 -3.09412 19.8416 -3.80124 -15.7092 -3.80129 -5.18605 GPRESSAVG: 8017000 -18.2491 -3.02071 -15.4142 -3.22735 19.9747 -4.12865 -15.9464 -3.79165 -5.01851 TIMING: 8017000 CPU: 20846.4, 0.00258449/step Wall: 20846.4, 0.00258449/step, 1.42362 hours remaining, 211.554688 MB of memory in use. ENERGY: 8017000 601.7295 1788.4739 1725.7150 99.2652 -212346.9513 18160.0912 0.0000 0.0000 34780.9131 -155190.7633 301.6381 -189971.6764 -155102.4761 299.9584 -36.9863 -6.6121 561156.5901 -1.0975 -1.0976 PRESSURE: 8018000 183.528 70.5697 -200.298 70.5688 205.802 219.06 -200.298 219.06 230.303 GPRESSURE: 8018000 190.123 4.50493 -214.728 97.8797 248.471 199.506 -124.207 222.148 280.077 PRESSAVG: 8018000 -14.9125 3.39485 -16.2577 3.39478 -28.4402 47.8619 -16.2577 47.8618 50.3926 GPRESSAVG: 8018000 -14.8814 3.23034 -16.8462 3.85642 -28.3539 48.26 -15.546 47.6545 50.1749 TIMING: 8018000 CPU: 20849, 0.00257545/step Wall: 20849, 0.00257545/step, 1.41793 hours remaining, 211.753906 MB of memory in use. ENERGY: 8018000 616.8931 1786.7747 1759.3442 96.4300 -212631.7448 18786.9485 0.0000 0.0000 34361.2195 -155224.1348 297.9983 -189585.3543 -155133.8711 299.7162 206.5443 239.5570 563523.2533 2.3466 2.3132 PRESSURE: 8019000 2.66081 -141.195 70.6768 -141.194 288.621 -82.3714 70.677 -82.3704 -7.11721 GPRESSURE: 8019000 10.0862 -181.102 74.7006 -118.655 324.782 -28.1828 98.7193 -136.218 53.6415 PRESSAVG: 8019000 0.786524 16.6296 11.2927 16.6295 6.55173 21.4342 11.2927 21.4342 3.80426 GPRESSAVG: 8019000 0.770738 16.5707 11.5353 16.752 6.62974 21.2321 10.5525 21.4377 3.78054 TIMING: 8019000 CPU: 20851.5, 0.00257521/step Wall: 20851.5, 0.00257521/step, 1.41708 hours remaining, 211.753906 MB of memory in use. ENERGY: 8019000 568.9153 1772.0343 1757.9972 108.2005 -212557.0021 18304.4902 0.0000 0.0000 34540.1455 -155505.2191 299.5501 -190045.3646 -155411.1093 298.9033 94.7215 129.5031 562379.7538 3.7142 3.7270 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8020000 WRITING COORDINATES TO RESTART FILE AT STEP 8020000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8020000 -26.2995 -42.4981 61.3835 -42.4984 -139.767 -68.2508 61.3829 -68.2501 -93.3775 GPRESSURE: 8020000 22.2905 -10.9981 60.7515 -78.7977 -105.139 -71.3247 60.9868 -50.595 -83.6711 PRESSAVG: 8020000 7.18345 2.05 -14.2906 2.04999 -4.78175 1.02251 -14.2905 1.02249 -24.2898 GPRESSAVG: 8020000 7.24548 2.3957 -14.149 1.74345 -4.58141 0.977376 -14.1256 0.756943 -24.4606 TIMING: 8020000 CPU: 20854.3, 0.00272689/step Wall: 20854.3, 0.00272689/step, 1.49979 hours remaining, 211.753906 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: 8020000 599.1064 1769.7081 1752.5702 93.0937 -212425.2678 18219.2011 0.0000 0.0000 34591.8744 -155399.7141 299.9987 -189991.5884 -155313.7130 298.7089 -86.4814 -55.5064 562100.5388 -7.2960 -7.2655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8020000 WRITING VELOCITIES TO RESTART FILE AT STEP 8020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20858.3 LDB: ============== END OF LOAD BALANCING =============== 20858.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20858.3 LDB: ============= START OF LOAD BALANCING ============== 20858.6 LDB: Largest compute 5841 load 0.025696 is 21.6% of average load 0.119154 LDB: Average compute 0.001353 is 1.1% of average load 0.119154 LDB: TIME 20858.6 LOAD: AVG 0.119154 MAX 0.162853 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 20858.6 LOAD: AVG 0.119154 MAX 0.162853 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 20858.6 LOAD: AVG 0.119154 MAX 0.162853 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: ============== END OF LOAD BALANCING =============== 20858.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20858.6 PRESSURE: 8021000 17.867 38.3774 5.15284 38.3778 60.9564 -7.47371 5.15249 -7.47345 16.2301 GPRESSURE: 8021000 56.0795 -50.8541 13.7525 72.7232 84.8122 -66.8631 16.4381 33.884 54.0732 PRESSAVG: 8021000 38.6674 9.83814 19.6099 9.83814 -0.856245 1.44403 19.6099 1.44408 -37.2229 GPRESSAVG: 8021000 38.5481 9.78657 19.9608 9.89265 -0.856873 1.64441 19.5297 1.71286 -37.4438 TIMING: 8021000 CPU: 20856.9, 0.0025876/step Wall: 20856.9, 0.0025876/step, 1.42246 hours remaining, 210.785156 MB of memory in use. ENERGY: 8021000 596.5672 1789.8936 1749.6336 93.1410 -212383.1823 18299.8954 0.0000 0.0000 34472.2696 -155381.7820 298.9614 -189854.0516 -155289.6217 299.4311 31.6845 64.9883 561624.1969 0.1961 0.0825 PRESSURE: 8022000 -88.7616 -131.266 -164.413 -131.266 -58.456 117.204 -164.413 117.203 -6.57915 GPRESSURE: 8022000 -6.98668 -149.262 -170.642 -120.895 -58.5505 120.454 -123.712 65.2401 9.60828 PRESSAVG: 8022000 -19.2164 -14.8865 30.2849 -14.8865 -36.3804 5.70714 30.2849 5.70718 58.3161 GPRESSAVG: 8022000 -18.949 -15.1109 29.5978 -14.5195 -36.6089 5.21975 31.1428 5.87659 58.5794 TIMING: 8022000 CPU: 20859.4, 0.00257259/step Wall: 20859.4, 0.00257259/step, 1.4135 hours remaining, 210.988281 MB of memory in use. ENERGY: 8022000 631.2403 1758.0618 1757.7152 103.0645 -212619.4820 18424.4446 0.0000 0.0000 34618.5909 -155326.3647 300.2304 -189944.9556 -155228.7338 298.9921 -51.2656 -18.6430 564319.3050 0.9064 1.0072 PRESSURE: 8023000 -20.6781 -119.918 181.953 -119.92 49.6631 -15.1914 181.953 -15.1926 7.59991 GPRESSURE: 8023000 53.7074 -128.075 277.175 -106.341 59.869 23.6253 77.0622 -42.1389 26.8804 PRESSAVG: 8023000 44.6267 -11.7711 2.01135 -11.7711 -5.01232 3.16126 2.01136 3.16122 -20.402 GPRESSAVG: 8023000 44.7199 -10.9668 2.21824 -12.7389 -4.74404 3.28256 1.15027 3.22621 -20.4531 TIMING: 8023000 CPU: 20862, 0.002572/step Wall: 20862, 0.002572/step, 1.41246 hours remaining, 210.988281 MB of memory in use. ENERGY: 8023000 597.0223 1748.7518 1737.1444 96.9243 -212649.2299 18410.3837 0.0000 0.0000 34370.0356 -155688.9678 298.0748 -190059.0034 -155605.8615 298.6098 12.1950 46.8190 560879.1602 6.4041 6.5076 PRESSURE: 8024000 -134.658 -24.3191 -19.4045 -24.319 -203.317 -146.986 -19.4033 -146.985 42.1052 GPRESSURE: 8024000 -135.092 -6.61823 -64.5938 9.35705 -203.19 -94.6119 -36.0688 -136.618 138.053 PRESSAVG: 8024000 -1.20498 -25.9246 14.5174 -25.9246 -4.17895 6.07219 14.5174 6.07215 27.0071 GPRESSAVG: 8024000 -1.22025 -26.3079 14.6262 -25.703 -4.14231 6.73026 14.6979 5.8532 27.1531 TIMING: 8024000 CPU: 20864.6, 0.00257657/step Wall: 20864.6, 0.00257657/step, 1.41425 hours remaining, 210.988281 MB of memory in use. ENERGY: 8024000 631.9576 1754.2514 1726.3833 105.4292 -212293.2880 18217.6135 0.0000 0.0000 34637.8703 -155219.7826 300.3976 -189857.6529 -155133.9940 299.4043 -98.6235 -66.7432 561579.2180 7.2077 7.2635 LDB: ============= START OF LOAD BALANCING ============== 20868.6 LDB: ============== END OF LOAD BALANCING =============== 20868.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20868.6 LDB: ============= START OF LOAD BALANCING ============== 20868.9 LDB: Largest compute 5832 load 0.025298 is 21.3% of average load 0.119042 LDB: Average compute 0.001347 is 1.1% of average load 0.119042 LDB: TIME 20868.9 LOAD: AVG 0.119042 MAX 0.165973 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 20868.9 LOAD: AVG 0.119042 MAX 0.165973 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: TIME 20868.9 LOAD: AVG 0.119042 MAX 0.165973 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20868.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20868.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8025000 WRITING COORDINATES TO RESTART FILE AT STEP 8025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8025000 -370.725 24.6985 100.427 24.6975 -78.856 -60.4836 100.426 -60.4829 -79.6423 GPRESSURE: 8025000 -294.921 -18.5203 120.387 1.21863 -78.9703 -200.304 98.4989 20.0659 -49.6703 PRESSAVG: 8025000 -25.6367 17.1645 5.56729 17.1645 6.42419 -1.97495 5.5673 -1.97496 28.6783 GPRESSAVG: 8025000 -25.7356 16.9536 5.46468 17.3158 6.37745 -1.89473 5.70189 -1.60266 28.9254 TIMING: 8025000 CPU: 20867.2, 0.00260636/step Wall: 20867.2, 0.00260636/step, 1.42988 hours remaining, 210.476562 MB of memory in use. ENERGY: 8025000 621.4079 1731.8111 1739.7918 97.4893 -212172.3318 17981.0832 0.0000 0.0000 34547.4011 -155453.3474 299.6130 -190000.7485 -155361.1816 299.2103 -176.4076 -141.1873 561457.6765 3.1553 3.1891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8025000 PRESSURE: 8026000 128.812 -14.3867 -38.2077 -14.3863 319.62 134.456 -38.2082 134.455 44.9777 GPRESSURE: 8026000 155.465 48.1918 -45.5792 -80.2413 310.005 142.751 37.7131 142.782 118.889 PRESSAVG: 8026000 18.3487 -5.47131 20.0553 -5.47132 -17.2151 27.6664 20.0552 27.6664 1.84234 GPRESSAVG: 8026000 18.3305 -5.17224 20.021 -5.46787 -17.1658 27.1707 19.7988 27.5957 1.99617 TIMING: 8026000 CPU: 20869.8, 0.00258173/step Wall: 20869.8, 0.00258173/step, 1.41565 hours remaining, 210.476562 MB of memory in use. ENERGY: 8026000 593.0069 1752.5724 1740.2663 100.4524 -212930.4383 18659.0313 0.0000 0.0000 34526.0155 -155559.0934 299.4275 -190085.1090 -155467.0195 298.6527 164.4698 194.7866 561826.4774 0.9920 1.0536 PRESSURE: 8027000 -117.586 -14.1533 -53.1622 -14.1532 -191.908 10.3181 -53.1633 10.3189 -38.6832 GPRESSURE: 8027000 -117.731 -70.1713 -97.6324 6.65207 -154.145 77.1739 62.1683 -45.076 18.3081 PRESSAVG: 8027000 5.11594 17.5184 9.2622 17.5185 -6.20653 -16.2011 9.26217 -16.201 -4.41588 GPRESSAVG: 8027000 5.13822 17.7976 9.23627 17.7072 -6.00278 -15.5347 9.69715 -16.6015 -4.45816 TIMING: 8027000 CPU: 20872.4, 0.00258041/step Wall: 20872.4, 0.00258041/step, 1.41421 hours remaining, 210.476562 MB of memory in use. ENERGY: 8027000 546.1537 1722.4847 1721.3359 95.2978 -212029.3035 18149.2924 0.0000 0.0000 34686.0528 -155108.6862 300.8154 -189794.7390 -155012.4094 299.4207 -116.0593 -84.5228 563839.9614 -1.8355 -1.7742 PRESSURE: 8028000 -141.337 -82.2873 133.679 -82.2859 14.648 25.9673 133.679 25.9691 -108.227 GPRESSURE: 8028000 -119.705 -43.4667 190.016 13.426 47.7721 -2.28524 92.8357 -27.1914 -78.3048 PRESSAVG: 8028000 -26.0558 -25.712 -35.1046 -25.7121 16.8816 19.7286 -35.1046 19.7285 1.22621 GPRESSAVG: 8028000 -25.7124 -26.1552 -35.1079 -25.5346 16.8907 19.1211 -35.1873 20.4581 1.0999 TIMING: 8028000 CPU: 20874.9, 0.00257009/step Wall: 20874.9, 0.00257009/step, 1.40784 hours remaining, 210.476562 MB of memory in use. ENERGY: 8028000 566.7460 1794.1979 1732.6935 105.6066 -212179.9617 18072.6933 0.0000 0.0000 34370.6997 -155537.3247 298.0805 -189908.0244 -155447.8184 298.6409 -78.3053 -50.0791 562650.0193 -2.6493 -2.5739 LDB: ============= START OF LOAD BALANCING ============== 20879 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20879 LDB: =============== DONE WITH MIGRATION ================ 20879 LDB: ============= START OF LOAD BALANCING ============== 20879.2 LDB: Largest compute 5841 load 0.024754 is 20.8% of average load 0.119109 LDB: Average compute 0.001345 is 1.1% of average load 0.119109 LDB: TIME 20879.2 LOAD: AVG 0.119109 MAX 0.16369 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.32 MB LDB: TIME 20879.2 LOAD: AVG 0.119109 MAX 0.16369 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: TIME 20879.2 LOAD: AVG 0.119109 MAX 0.16369 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: ============== END OF LOAD BALANCING =============== 20879.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20879.2 PRESSURE: 8029000 -125.26 -147.131 -70.6653 -147.131 -27.1796 58.1434 -70.6658 58.1436 -219.877 GPRESSURE: 8029000 -130.799 -105.966 -39.5999 -165.54 69.9703 118.977 -22.6028 99.2751 -220.788 PRESSAVG: 8029000 -23.2538 22.848 9.98622 22.8479 -2.43718 15.3219 9.98622 15.322 18.9755 GPRESSAVG: 8029000 -23.3986 23.2825 10.3744 22.4556 -2.09775 15.7773 9.93892 14.7719 18.9282 TIMING: 8029000 CPU: 20877.5, 0.00258874/step Wall: 20877.5, 0.00258874/step, 1.41734 hours remaining, 211.097656 MB of memory in use. ENERGY: 8029000 603.8480 1725.3709 1729.8882 114.1540 -212099.8253 18155.1749 0.0000 0.0000 34468.7353 -155302.6538 298.9307 -189771.3892 -155210.7708 298.4883 -124.1056 -93.8724 562881.2925 -2.2385 -2.1894 PRESSURE: 8030000 21.1222 -148.284 3.21665 -148.285 -120.946 20.1238 3.21801 20.1249 150.238 GPRESSURE: 8030000 44.6268 -75.42 -30.4146 -68.6186 -56.1916 31.6114 69.7284 -38.5034 154.871 PRESSAVG: 8030000 2.28504 -14.1167 -32.0314 -14.1166 32.9969 4.26619 -32.0313 4.26619 -22.9722 GPRESSAVG: 8030000 2.43727 -14.2832 -32.1746 -13.6321 32.751 4.04201 -31.4034 4.49385 -22.8589 TIMING: 8030000 CPU: 20880.1, 0.00258274/step Wall: 20880.1, 0.00258274/step, 1.41333 hours remaining, 211.097656 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: 8030000 585.6072 1839.7559 1736.4656 112.4378 -212420.8358 18246.6831 0.0000 0.0000 34390.3939 -155509.4924 298.2513 -189899.8863 -155424.9559 299.3715 16.8049 47.7688 561812.2921 4.1032 4.1098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8030000 WRITING COORDINATES TO DCD FILE MD.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: 8031000 -66.6863 30.1395 -84.4878 30.1401 -157.13 -28.0802 -84.4883 -28.0794 -392.696 GPRESSURE: 8031000 -58.2751 37.9824 -50.4692 -1.51981 -56.4063 -29.4923 -138.944 -35.1011 -392.839 PRESSAVG: 8031000 30.2598 1.41962 -11.6706 1.41958 -12.1798 4.95616 -11.6706 4.95611 -5.64775 GPRESSAVG: 8031000 30.306 1.49154 -11.8643 1.15165 -12.3446 5.07528 -11.6344 4.67003 -5.65793 TIMING: 8031000 CPU: 20882.7, 0.0025898/step Wall: 20882.7, 0.0025898/step, 1.41648 hours remaining, 211.097656 MB of memory in use. ENERGY: 8031000 589.1051 1770.7483 1773.4815 97.2796 -212258.8078 18013.9195 0.0000 0.0000 34530.7817 -155483.4920 299.4688 -190014.2737 -155392.6898 298.9716 -205.5041 -169.1735 561412.3335 4.1441 4.1012 PRESSURE: 8032000 29.4601 -93.7749 -135.671 -93.7752 18.569 153.026 -135.672 153.027 -4.7906 GPRESSURE: 8032000 10.3678 -131.941 -196.533 -40.6011 35.7554 155.936 -86.512 128.664 80.267 PRESSAVG: 8032000 18.475 -4.0272 -20.541 -4.02723 0.925635 -39.1965 -20.541 -39.1965 -27.4826 GPRESSAVG: 8032000 18.3363 -3.94216 -20.43 -3.72424 1.34053 -39.2198 -20.827 -39.3473 -27.8634 TIMING: 8032000 CPU: 20885.2, 0.00256306/step Wall: 20885.2, 0.00256306/step, 1.40114 hours remaining, 211.097656 MB of memory in use. ENERGY: 8032000 577.1539 1795.1076 1732.7455 104.2925 -212706.1706 18195.7286 0.0000 0.0000 34494.7471 -155806.3953 299.1563 -190301.1424 -155707.0992 298.4763 14.4128 42.1301 559794.1372 -2.6940 -2.7289 LDB: ============= START OF LOAD BALANCING ============== 20889.3 LDB: ============== END OF LOAD BALANCING =============== 20889.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20889.3 LDB: ============= START OF LOAD BALANCING ============== 20889.5 LDB: Largest compute 5841 load 0.025343 is 21.3% of average load 0.119234 LDB: Average compute 0.001347 is 1.1% of average load 0.119234 LDB: TIME 20889.5 LOAD: AVG 0.119234 MAX 0.166578 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.641 MB LDB: TIME 20889.5 LOAD: AVG 0.119234 MAX 0.166578 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.789 MB LDB: TIME 20889.5 LOAD: AVG 0.119234 MAX 0.166578 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20889.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20889.6 PRESSURE: 8033000 -40.3063 -24.8325 -40.3995 -24.8318 -185.09 -86.9004 -40.4 -86.8994 -21.9111 GPRESSURE: 8033000 29.9021 -57.5464 -8.40862 -41.1463 -169.617 -59.2829 -64.6861 -54.1808 -7.46219 PRESSAVG: 8033000 36.4713 -13.8962 14.7462 -13.8962 7.53243 35.9834 14.7463 35.9834 -34.3687 GPRESSAVG: 8033000 36.73 -14.0759 14.2024 -14.1642 7.34287 36.209 15.1522 36.1628 -34.5189 TIMING: 8033000 CPU: 20887.8, 0.00258622/step Wall: 20887.8, 0.00258622/step, 1.41308 hours remaining, 209.933594 MB of memory in use. ENERGY: 8033000 569.5347 1781.6378 1761.2805 110.0488 -212247.6913 18049.1879 0.0000 0.0000 34384.6953 -155591.3062 298.2019 -189976.0015 -155497.7586 298.0356 -82.4358 -49.0589 560929.2336 3.2117 3.1847 PRESSURE: 8034000 14.863 36.4465 -21.1035 36.4472 81.7466 88.8652 -21.1039 88.8654 76.4264 GPRESSURE: 8034000 59.8307 9.59003 -48.5072 104.519 116.863 108.171 -8.01108 151.48 97.4545 PRESSAVG: 8034000 5.46988 1.14567 17.9343 1.14568 -3.81583 23.8505 17.9343 23.8505 9.0686 GPRESSAVG: 8034000 5.38355 1.51434 18.1099 1.68938 -3.91548 23.4804 17.8307 24.5523 9.40923 TIMING: 8034000 CPU: 20890.4, 0.00256986/step Wall: 20890.4, 0.00256986/step, 1.40343 hours remaining, 210.136719 MB of memory in use. ENERGY: 8034000 605.1405 1775.3458 1726.3950 97.0836 -212302.1091 18380.2381 0.0000 0.0000 34539.8344 -155178.0718 299.5474 -189717.9062 -155084.6942 299.1367 57.6787 91.3826 562487.3519 3.5742 3.6258 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8035000 WRITING COORDINATES TO RESTART FILE AT STEP 8035000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8035000 437.174 -65.4641 -18.704 -65.4655 125.601 3.87948 -18.704 3.87909 188.516 GPRESSURE: 8035000 403.125 -49.2077 -13.7108 -35.5833 166.038 -58.8856 -14.8752 56.9513 276.339 PRESSAVG: 8035000 -14.7812 22.8987 5.99645 22.8987 -0.48968 -18.644 5.99646 -18.644 15.4768 GPRESSAVG: 8035000 -15.2304 22.8934 6.14687 22.4651 -0.161345 -18.3885 6.00083 -18.975 15.5597 TIMING: 8035000 CPU: 20893, 0.00263319/step Wall: 20893, 0.00263319/step, 1.43728 hours remaining, 210.261719 MB of memory in use. ENERGY: 8035000 625.4918 1869.3450 1757.0306 91.9401 -212321.4286 18384.4637 0.0000 0.0000 34518.6399 -155074.5176 299.3635 -189593.1575 -154992.2438 300.0435 250.4304 281.8342 558908.8795 0.0687 0.0560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8035000 WRITING VELOCITIES TO RESTART FILE AT STEP 8035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8036000 -17.2706 16.6756 111.53 16.6757 -10.0932 -39.9538 111.53 -39.954 82.1584 GPRESSURE: 8036000 -13.1352 -74.2102 72.0388 22.9871 15.6251 -73.5323 63.2692 -85.4559 145.597 PRESSAVG: 8036000 3.40979 -29.385 15.6761 -29.385 5.86711 -3.5957 15.6761 -3.5957 -9.59115 GPRESSAVG: 8036000 3.69816 -29.6488 15.3483 -29.3968 5.65464 -4.05869 15.5893 -3.6212 -9.60066 TIMING: 8036000 CPU: 20895.6, 0.00257202/step Wall: 20895.6, 0.00257202/step, 1.40318 hours remaining, 210.261719 MB of memory in use. ENERGY: 8036000 585.9429 1797.0461 1732.1149 96.6451 -212216.1290 18339.4768 0.0000 0.0000 34651.1074 -155013.7959 300.5124 -189664.9033 -154916.0200 300.6243 18.2649 49.3624 563953.9029 -0.1047 -0.0826 LDB: ============= START OF LOAD BALANCING ============== 20899.6 LDB: ============== END OF LOAD BALANCING =============== 20899.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20899.6 LDB: ============= START OF LOAD BALANCING ============== 20899.9 LDB: Largest compute 5841 load 0.024335 is 20.4% of average load 0.119190 LDB: Average compute 0.001345 is 1.1% of average load 0.119190 LDB: TIME 20899.9 LOAD: AVG 0.11919 MAX 0.168738 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.707 MB LDB: TIME 20899.9 LOAD: AVG 0.11919 MAX 0.168738 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: TIME 20899.9 LOAD: AVG 0.11919 MAX 0.168738 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20899.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20899.9 PRESSURE: 8037000 -44.9823 -71.8341 -154.226 -71.835 -71.4828 -6.54641 -154.227 -6.54679 -97.4189 GPRESSURE: 8037000 -24.8943 -77.9751 -98.268 -50.4833 -51.9114 9.51155 -221.351 -18.5094 -27.5723 PRESSAVG: 8037000 13.4777 -8.51463 6.00236 -8.51465 5.55155 0.731872 6.00235 0.731873 -16.8047 GPRESSAVG: 8037000 13.688 -8.43246 6.16269 -8.14153 5.31811 1.13966 6.19555 0.7728 -16.8283 TIMING: 8037000 CPU: 20898.2, 0.00257977/step Wall: 20898.2, 0.00257977/step, 1.40669 hours remaining, 211.218750 MB of memory in use. ENERGY: 8037000 625.3790 1817.2310 1728.8859 97.7562 -212030.0541 18127.6563 0.0000 0.0000 34416.6580 -155216.4877 298.4791 -189633.1457 -155118.3639 300.0009 -71.2947 -34.7927 560727.1477 0.7415 0.7259 PRESSURE: 8038000 -423.204 -20.9557 -2.58987 -20.9565 -201.657 45.0089 -2.589 45.0104 -89.2202 GPRESSURE: 8038000 -408.404 16.6804 -36.6878 -11.06 -147.165 66.4803 62.3259 41.796 -59.959 PRESSAVG: 8038000 -0.741788 -12.7464 -6.06002 -12.7464 22.597 -1.98952 -6.06 -1.98951 -11.3392 GPRESSAVG: 8038000 -1.17315 -12.4936 -5.78365 -12.7856 22.8137 -2.10901 -6.0511 -1.93938 -11.1506 TIMING: 8038000 CPU: 20900.8, 0.00257983/step Wall: 20900.8, 0.00257983/step, 1.40601 hours remaining, 211.218750 MB of memory in use. ENERGY: 8038000 612.9367 1817.9396 1721.5226 90.3489 -211671.1810 17721.3546 0.0000 0.0000 34613.4146 -155093.6638 300.1855 -189707.0784 -155001.5564 299.4822 -238.0271 -205.1758 562160.3498 3.5054 3.4967 PRESSURE: 8039000 -17.8794 -54.5715 67.0271 -54.5724 -178.954 -37.6603 67.0281 -37.6594 178.492 GPRESSURE: 8039000 18.6204 33.1718 142.004 -109.706 -124.298 -104.943 82.5977 10.9735 191.515 PRESSAVG: 8039000 -18.7965 -1.42055 15.7815 -1.42052 -13.0582 -24.284 15.7815 -24.284 36.5373 GPRESSAVG: 8039000 -18.9618 -1.38139 16.0464 -1.47996 -13.1706 -24.5436 15.7342 -24.3431 36.5364 TIMING: 8039000 CPU: 20903.3, 0.00257488/step Wall: 20903.3, 0.00257488/step, 1.40259 hours remaining, 211.218750 MB of memory in use. ENERGY: 8039000 602.7056 1750.9727 1751.8924 95.3832 -212457.6919 18385.4527 0.0000 0.0000 34372.6762 -155498.6091 298.0977 -189871.2853 -155400.4878 298.5458 -6.1138 28.6123 562365.0245 1.5608 1.4680 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 8040000 28.5093 49.2484 165.875 49.2487 22.9095 -123.925 165.875 -123.924 237.037 GPRESSURE: 8040000 65.1461 -0.117268 206.244 12.5902 49.934 -72.4228 192.678 -147.558 260.953 PRESSAVG: 8040000 -8.02241 -8.87982 46.5957 -8.87979 -3.38258 8.62646 46.5958 8.62648 15.1636 GPRESSAVG: 8040000 -7.59568 -9.13663 46.8815 -8.92823 -3.5385 8.86217 46.1958 8.42241 14.8763 TIMING: 8040000 CPU: 20906.1, 0.00275652/step Wall: 20906.1, 0.00275652/step, 1.50077 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: 8040000 581.7326 1802.8062 1741.7447 107.2745 -212241.0278 18320.0495 0.0000 0.0000 34698.7004 -154988.7199 300.9251 -189687.4203 -154903.0287 299.7144 96.1521 125.3445 562047.7848 1.2529 1.2474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8040000 LDB: ============= START OF LOAD BALANCING ============== 20910.1 LDB: ============== END OF LOAD BALANCING =============== 20910.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20910.1 LDB: ============= START OF LOAD BALANCING ============== 20910.4 LDB: Largest compute 5841 load 0.025697 is 21.6% of average load 0.119157 LDB: Average compute 0.001346 is 1.1% of average load 0.119157 LDB: TIME 20910.4 LOAD: AVG 0.119157 MAX 0.169574 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.277 MB LDB: TIME 20910.4 LOAD: AVG 0.119157 MAX 0.169574 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 20910.4 LOAD: AVG 0.119157 MAX 0.169574 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20910.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20910.4 PRESSURE: 8041000 86.2075 -14.6799 94.8874 -14.6809 -223.131 -253.461 94.888 -253.46 -102.679 GPRESSURE: 8041000 21.1922 -4.11208 143.07 -11.946 -115.224 -249.214 64.406 -232.916 -48.0903 PRESSAVG: 8041000 7.01146 -48.4941 23.4197 -48.4941 -1.57426 -16.1052 23.4197 -16.1052 -6.22041 GPRESSAVG: 8041000 6.89287 -48.2235 23.0058 -48.5126 -1.33074 -16.1219 23.7287 -16.1144 -6.16254 TIMING: 8041000 CPU: 20908.7, 0.00259666/step Wall: 20908.7, 0.00259666/step, 1.41302 hours remaining, 211.539062 MB of memory in use. ENERGY: 8041000 636.6905 1817.8110 1754.5784 103.2223 -212036.8530 18163.1093 0.0000 0.0000 34592.9482 -154968.4933 300.0080 -189561.4415 -154875.4423 299.7384 -79.8673 -47.3741 561729.6540 -0.2611 -0.2001 PRESSURE: 8042000 205.998 -147.235 -151.09 -147.233 59.2164 -30.7603 -151.089 -30.7606 24.4249 GPRESSURE: 8042000 286.335 -106.268 -173.371 -176.147 54.6867 -51.4524 -217.306 -99.7727 61.3016 PRESSAVG: 8042000 51.604 -2.55479 6.31786 -2.5548 10.2363 -35.959 6.31788 -35.959 -61.3563 GPRESSAVG: 8042000 51.5979 -2.09186 6.15304 -2.37744 9.9318 -35.7391 6.55869 -36.209 -61.2614 TIMING: 8042000 CPU: 20911.3, 0.00256033/step Wall: 20911.3, 0.00256033/step, 1.39254 hours remaining, 211.539062 MB of memory in use. ENERGY: 8042000 604.9664 1788.8265 1724.8964 99.1202 -212849.3239 18464.0959 0.0000 0.0000 34682.9951 -155484.4234 300.7889 -190167.4185 -155390.4591 299.4885 96.5464 134.1077 561910.9325 0.1613 0.0895 PRESSURE: 8043000 287.763 79.6129 -217.355 79.6138 65.2343 -27.043 -217.355 -27.043 99.1721 GPRESSURE: 8043000 275.381 133.65 -169.403 2.40461 110.619 28.2373 -201.98 48.7597 164.201 PRESSAVG: 8043000 51.7243 3.24292 1.64315 3.24291 -12.2478 -22.445 1.64315 -22.445 -39.3338 GPRESSAVG: 8043000 51.8912 2.83987 1.8502 2.88585 -12.3518 -23.0035 1.39511 -21.5493 -39.4963 TIMING: 8043000 CPU: 20913.8, 0.00256595/step Wall: 20913.8, 0.00256595/step, 1.39488 hours remaining, 211.539062 MB of memory in use. ENERGY: 8043000 608.1515 1819.2760 1753.7731 107.5691 -212913.9192 18558.2272 0.0000 0.0000 34330.3926 -155736.5297 297.7310 -190066.9223 -155644.1315 299.2615 150.7231 183.4003 560174.4349 0.0476 0.0144 PRESSURE: 8044000 80.4665 -118.353 72.4434 -118.354 -318.338 -54.1529 72.4433 -54.1527 -279.114 GPRESSURE: 8044000 93.7338 -148.175 199.15 -95.7548 -278.917 57.7036 34.935 -75.2423 -218.241 PRESSAVG: 8044000 27.6572 -12.839 -23.8545 -12.839 -15.5262 -23.0283 -23.8544 -23.0283 3.68871 GPRESSAVG: 8044000 27.4529 -12.7664 -24.1541 -12.6683 -15.4714 -22.9147 -23.5437 -23.2447 4.05981 TIMING: 8044000 CPU: 20916.4, 0.00256592/step Wall: 20916.4, 0.00256592/step, 1.39415 hours remaining, 211.539062 MB of memory in use. ENERGY: 8044000 642.4705 1790.9335 1755.8862 93.1345 -211987.2838 18233.2688 0.0000 0.0000 34237.0874 -155234.5029 296.9218 -189471.5903 -155132.3368 298.7195 -172.3286 -134.4746 561999.4265 5.2733 5.3471 LDB: ============= START OF LOAD BALANCING ============== 20920.4 LDB: ============== END OF LOAD BALANCING =============== 20920.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20920.4 LDB: ============= START OF LOAD BALANCING ============== 20920.7 LDB: Largest compute 5841 load 0.025147 is 21.1% of average load 0.119106 LDB: Average compute 0.001346 is 1.1% of average load 0.119106 LDB: TIME 20920.7 LOAD: AVG 0.119106 MAX 0.165202 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.316 MB LDB: TIME 20920.7 LOAD: AVG 0.119106 MAX 0.165202 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.387 MB LDB: TIME 20920.7 LOAD: AVG 0.119106 MAX 0.165202 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20920.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20920.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8045000 WRITING COORDINATES TO RESTART FILE AT STEP 8045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8045000 161.199 43.4027 -32.3022 43.4026 -37.8448 -43.1604 -32.3027 -43.1599 -187.786 GPRESSURE: 8045000 199.563 85.4304 -29.5738 46.6817 19.9207 0.899731 -90.6757 -23.8243 -187.278 PRESSAVG: 8045000 43.7088 -27.5737 -10.1518 -27.5737 0.888267 11.5279 -10.1518 11.5279 -28.4409 GPRESSAVG: 8045000 43.988 -27.5555 -10.0408 -27.0212 0.933342 11.3392 -10.2925 11.4519 -28.8994 TIMING: 8045000 CPU: 20919, 0.002594/step Wall: 20919, 0.002594/step, 1.40869 hours remaining, 211.617188 MB of memory in use. ENERGY: 8045000 598.3623 1769.5378 1772.2751 96.4094 -212286.4723 18255.8724 0.0000 0.0000 34507.8728 -155286.1427 299.2702 -189794.0154 -155193.3048 299.6130 -21.4773 10.7352 560593.4590 5.3854 5.3406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8045000 PRESSURE: 8046000 -66.219 47.3109 64.9446 47.3102 -49.0707 149.516 64.9446 149.518 114.718 GPRESSURE: 8046000 -27.4089 20.0185 11.9296 62.2323 -47.0061 109.27 92.6099 116.216 178.84 PRESSAVG: 8046000 -0.648296 -17.7005 21.5641 -17.7005 13.8942 -2.66309 21.5641 -2.66304 -9.67715 GPRESSAVG: 8046000 -0.827308 -17.5158 21.5146 -17.9122 13.7882 -2.54604 21.5679 -2.5982 -9.69746 TIMING: 8046000 CPU: 20921.6, 0.00257003/step Wall: 20921.6, 0.00257003/step, 1.39496 hours remaining, 211.617188 MB of memory in use. ENERGY: 8046000 590.7194 1778.6976 1724.7462 109.1181 -212581.8047 18353.7336 0.0000 0.0000 34524.0024 -155500.7873 299.4101 -190024.7896 -155407.8794 299.1742 -0.1907 34.8084 562082.5236 1.1896 1.0878 PRESSURE: 8047000 -10.9919 46.3559 -152.043 46.357 126.354 -171.51 -152.044 -171.512 -47.8377 GPRESSURE: 8047000 65.9534 62.6588 -182.869 46.0269 121.235 -202.379 -196.805 -158.171 -13.9165 PRESSAVG: 8047000 -12.0899 10.9064 19.1652 10.9064 -1.73416 -9.15577 19.1652 -9.15577 16.0088 GPRESSAVG: 8047000 -12.181 10.6659 19.3007 10.7183 -1.5093 -9.13667 19.3721 -9.41076 15.7958 TIMING: 8047000 CPU: 20924.1, 0.00256463/step Wall: 20924.1, 0.00256463/step, 1.39131 hours remaining, 211.617188 MB of memory in use. ENERGY: 8047000 601.1272 1843.6602 1736.5960 100.2259 -212211.1845 18282.6401 0.0000 0.0000 34222.4979 -155424.4371 296.7952 -189646.9351 -155336.1287 299.0639 22.5082 57.7574 560989.5270 0.7283 0.7018 PRESSURE: 8048000 314.756 -56.8 67.969 -56.7994 31.9053 27.9227 67.9691 27.9233 57.5653 GPRESSURE: 8048000 321.887 -9.97954 14.6621 -44.6988 88.8412 36.6432 25.7275 5.41507 96.633 PRESSAVG: 8048000 19.7872 -15.7457 -0.738135 -15.7456 1.79835 -12.9214 -0.738138 -12.9214 -8.86948 GPRESSAVG: 8048000 19.9271 -15.4661 -1.28913 -15.6851 1.6379 -12.8594 -0.773176 -12.7372 -8.70314 TIMING: 8048000 CPU: 20926.7, 0.00257007/step Wall: 20926.7, 0.00257007/step, 1.39355 hours remaining, 211.617188 MB of memory in use. ENERGY: 8048000 590.8496 1821.5743 1724.3969 98.7498 -212397.3043 18321.6933 0.0000 0.0000 34523.0175 -155317.0228 299.4015 -189840.0403 -155219.8285 299.0559 134.7421 169.1204 560708.2091 4.2387 4.2873 LDB: ============= START OF LOAD BALANCING ============== 20930.7 LDB: ============== END OF LOAD BALANCING =============== 20930.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20930.7 LDB: ============= START OF LOAD BALANCING ============== 20931 LDB: Largest compute 5841 load 0.025697 is 21.6% of average load 0.119147 LDB: Average compute 0.001343 is 1.1% of average load 0.119147 LDB: TIME 20931 LOAD: AVG 0.119147 MAX 0.168015 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 20931 LOAD: AVG 0.119147 MAX 0.168015 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 20931 LOAD: AVG 0.119147 MAX 0.168015 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: ============== END OF LOAD BALANCING =============== 20931 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20931 PRESSURE: 8049000 -40.5963 96.9489 -5.26638 96.9488 -180.195 -49.3794 -5.26706 -49.3799 63.5654 GPRESSURE: 8049000 8.33821 150.417 44.4132 -19.9245 -182.201 -119.011 -29.5139 -14.3279 104.501 PRESSAVG: 8049000 -18.0568 -7.09334 16.1373 -7.09332 -1.72524 6.29559 16.1373 6.29564 16.7111 GPRESSAVG: 8049000 -18.1604 -7.31042 15.9612 -7.25592 -1.7483 6.14037 16.3305 6.68065 16.9236 TIMING: 8049000 CPU: 20929.3, 0.00258343/step Wall: 20929.3, 0.00258343/step, 1.40007 hours remaining, 211.355469 MB of memory in use. ENERGY: 8049000 588.8864 1806.2507 1752.1850 103.8251 -212254.1765 18126.1755 0.0000 0.0000 34462.1034 -155414.7503 298.8732 -189876.8538 -155319.4808 299.3758 -52.4086 -23.1205 561315.1289 -1.0237 -0.9950 PRESSURE: 8050000 -69.6882 -47.1018 -52.2759 -47.1014 -57.7162 -39.97 -52.2752 -39.9702 9.89012 GPRESSURE: 8050000 -35.8787 -73.6729 -65.1826 -100.165 -6.46653 -4.11402 -82.3253 29.0479 26.6001 PRESSAVG: 8050000 14.7704 16.7903 -18.5121 16.7903 -20.6557 -7.05825 -18.5121 -7.05825 4.15399 GPRESSAVG: 8050000 15.0185 16.8601 -18.4122 16.284 -20.8794 -6.81077 -18.3839 -7.51918 4.1505 TIMING: 8050000 CPU: 20931.8, 0.00257819/step Wall: 20931.8, 0.00257819/step, 1.39652 hours remaining, 211.554688 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: 8050000 617.3367 1750.3592 1742.5247 108.2737 -212337.2195 18207.3746 0.0000 0.0000 34558.4628 -155352.8877 299.7089 -189911.3505 -155263.9217 299.3071 -39.1714 -5.2484 560621.6242 -0.5771 -0.5701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8050000 WRITING COORDINATES TO DCD FILE MD.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 46.1257 49.3765 47.8872 49.3764 216.289 -66.8755 47.8864 -66.8765 -198.493 GPRESSURE: 8051000 91.4417 155.698 93.0681 54.7946 221.384 -139.649 40.4627 -13.3254 -146.509 PRESSAVG: 8051000 4.70595 -14.231 -7.37906 -14.231 19.2579 -5.37914 -7.37912 -5.37917 -13.5154 GPRESSAVG: 8051000 4.51429 -14.2002 -7.38018 -13.872 19.5415 -5.8585 -7.72779 -4.86969 -13.5695 TIMING: 8051000 CPU: 20936.2, 0.00437206/step Wall: 20936.2, 0.00437206/step, 2.36698 hours remaining, 211.679688 MB of memory in use. ENERGY: 8051000 583.0458 1826.8024 1727.8665 104.0061 -212480.8009 18292.5609 0.0000 0.0000 34393.5695 -155552.9497 298.2789 -189946.5191 -155462.4714 299.0281 21.3071 55.4391 561325.1022 3.4828 3.4954 PRESSURE: 8052000 13.4697 167.194 15.7161 167.195 -20.2405 19.0143 15.7157 19.0134 -240.093 GPRESSURE: 8052000 71.15 237.362 71.6973 102.933 -11.9115 -17.2193 19.1531 13.3511 -191.885 PRESSAVG: 8052000 -18.5919 -5.6894 20.4642 -5.68941 39.1531 36.3863 20.4642 36.3863 -16.3289 GPRESSAVG: 8052000 -18.3911 -6.0642 20.4244 -5.1021 38.9077 36.3222 20.7091 36.202 -16.483 TIMING: 8052000 CPU: 20938.8, 0.00256246/step Wall: 20938.8, 0.00256246/step, 1.38657 hours remaining, 211.679688 MB of memory in use. ENERGY: 8052000 601.1694 1782.3548 1705.8548 90.0985 -212589.6614 18163.0692 0.0000 0.0000 34577.7016 -155669.4131 299.8758 -190247.1147 -155581.6308 298.8034 -82.2879 -44.2155 560382.0499 1.4108 1.3445 LDB: ============= START OF LOAD BALANCING ============== 20942.8 LDB: ============== END OF LOAD BALANCING =============== 20942.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20942.8 LDB: ============= START OF LOAD BALANCING ============== 20943.1 LDB: Largest compute 5841 load 0.026048 is 21.9% of average load 0.119070 LDB: Average compute 0.001348 is 1.1% of average load 0.119070 LDB: TIME 20943.1 LOAD: AVG 0.11907 MAX 0.165807 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 20943.1 LOAD: AVG 0.11907 MAX 0.165807 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.332 MB LDB: TIME 20943.1 LOAD: AVG 0.11907 MAX 0.165807 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.332 MB LDB: ============== END OF LOAD BALANCING =============== 20943.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20943.1 PRESSURE: 8053000 20.3614 33.7635 -47.2302 33.7631 132.149 44.3332 -47.2303 44.3323 91.5537 GPRESSURE: 8053000 38.6338 -39.4475 -34.8559 5.86316 217.986 -23.7444 16.4996 97.804 97.359 PRESSAVG: 8053000 27.1402 -3.55426 30.6425 -3.55425 -9.56937 0.611688 30.6425 0.611693 -50.1677 GPRESSAVG: 8053000 26.9834 -3.34682 30.0189 -3.63105 -9.17357 0.578522 30.9515 0.568997 -50.3248 TIMING: 8053000 CPU: 20941.4, 0.00257984/step Wall: 20941.4, 0.00257984/step, 1.39526 hours remaining, 211.152344 MB of memory in use. ENERGY: 8053000 589.5961 1753.4537 1744.5242 107.0258 -212907.7558 18553.8663 0.0000 0.0000 34627.8080 -155531.4817 300.3103 -190159.2896 -155442.5151 298.4381 81.3546 117.9928 561899.2381 -10.8656 -10.8383 PRESSURE: 8054000 8.06429 -12.1524 87.181 -12.1517 -38.0386 -124.985 87.1808 -124.985 -69.6163 GPRESSURE: 8054000 24.5302 -116.04 28.7955 33.6076 11.6067 -116.603 200.189 -167.915 -32.8107 PRESSAVG: 8054000 -11.0447 14.4895 -14.572 14.4895 -28.4336 3.15904 -14.572 3.15907 56.0811 GPRESSAVG: 8054000 -11.0203 14.5448 -13.7452 13.9835 -28.6859 3.24235 -15.1112 2.86437 56.3665 TIMING: 8054000 CPU: 20943.9, 0.00257657/step Wall: 20943.9, 0.00257657/step, 1.39278 hours remaining, 211.351562 MB of memory in use. ENERGY: 8054000 595.8108 1838.5106 1729.4364 98.4160 -212632.5498 18354.7809 0.0000 0.0000 34674.5230 -155341.0721 300.7154 -190015.5951 -155248.9858 299.3556 -33.1969 1.1087 561251.3498 5.5343 5.5535 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8055000 WRITING COORDINATES TO RESTART FILE AT STEP 8055000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8055000 144.935 68.6138 118.556 68.613 142.6 -4.89334 118.556 -4.8923 198.22 GPRESSURE: 8055000 195.126 37.6771 81.3107 5.39433 188.654 -4.29868 101.746 9.16688 195.966 PRESSAVG: 8055000 3.42865 20.1926 -6.5135 20.1926 -18.3282 5.68519 -6.51356 5.68516 7.31406 GPRESSAVG: 8055000 3.40238 19.806 -6.65092 20.3469 -18.3774 5.56654 -6.54993 5.99955 7.36312 TIMING: 8055000 CPU: 20946.5, 0.0025747/step Wall: 20946.5, 0.0025747/step, 1.39105 hours remaining, 211.351562 MB of memory in use. ENERGY: 8055000 545.5676 1749.2592 1783.5855 99.2148 -212237.9735 18344.7070 0.0000 0.0000 34512.8563 -155202.7831 299.3134 -189715.6394 -155102.9072 300.0033 161.9186 193.2486 560178.0067 -2.5285 -2.5373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8055000 WRITING VELOCITIES TO RESTART FILE AT STEP 8055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8056000 56.5208 237.769 21.0643 237.767 236.674 143.287 21.064 143.287 278.315 GPRESSURE: 8056000 115.27 244.291 -41.0144 220.964 250.695 115.633 19.3998 142.952 305.544 PRESSAVG: 8056000 -30.7259 21.4851 -1.68366 21.4851 -17.3138 25.2551 -1.6837 25.2551 54.3034 GPRESSAVG: 8056000 -30.9305 21.5015 -1.68225 21.7543 -17.2037 25.2521 -1.55674 24.8247 54.5196 TIMING: 8056000 CPU: 20949.1, 0.00257708/step Wall: 20949.1, 0.00257708/step, 1.39163 hours remaining, 211.351562 MB of memory in use. ENERGY: 8056000 616.4275 1785.1296 1760.2818 87.8467 -212568.9572 18489.1207 0.0000 0.0000 34955.7765 -154874.3743 303.1546 -189830.1508 -154788.5413 301.1664 190.5032 223.8364 559107.8907 2.0879 2.1285 LDB: ============= START OF LOAD BALANCING ============== 20953.1 LDB: ============== END OF LOAD BALANCING =============== 20953.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20953.1 LDB: ============= START OF LOAD BALANCING ============== 20953.4 LDB: Largest compute 5841 load 0.023752 is 19.9% of average load 0.119160 LDB: Average compute 0.001344 is 1.1% of average load 0.119160 LDB: TIME 20953.4 LOAD: AVG 0.11916 MAX 0.170254 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.641 MB LDB: TIME 20953.4 LOAD: AVG 0.11916 MAX 0.170254 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: TIME 20953.4 LOAD: AVG 0.11916 MAX 0.170254 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: ============== END OF LOAD BALANCING =============== 20953.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20953.4 PRESSURE: 8057000 -103.402 74.3442 -6.10006 74.3442 -258.582 118.007 -6.09873 118.008 248.37 GPRESSURE: 8057000 -107.13 97.4542 -42.7271 142.5 -201.129 69.7332 -1.59344 114.906 296.027 PRESSAVG: 8057000 -14.9689 11.3213 27.4328 11.3214 18.6708 30.5157 27.4328 30.5157 -3.68878 GPRESSAVG: 8057000 -14.7741 11.2425 27.6194 10.9737 18.8906 30.4181 27.4067 30.9487 -4.15675 TIMING: 8057000 CPU: 20951.7, 0.00258422/step Wall: 20951.7, 0.00258422/step, 1.39476 hours remaining, 210.640625 MB of memory in use. ENERGY: 8057000 600.9199 1830.9514 1738.2852 104.2469 -211690.4005 18145.0186 0.0000 0.0000 34462.9765 -154808.0021 298.8808 -189270.9786 -154721.3788 300.9041 -37.8715 -4.0772 562881.1185 0.0044 -0.0134 PRESSURE: 8058000 36.7696 73.7544 95.7676 73.7545 -78.2149 67.762 95.7683 67.7624 -274.859 GPRESSURE: 8058000 12.8883 68.2559 40.0637 77.9877 -24.103 90.7344 193.124 86.3659 -201.862 PRESSAVG: 8058000 -1.66628 41.7861 -22.6938 41.7861 -16.1458 -12.1209 -22.6938 -12.121 9.13969 GPRESSAVG: 8058000 -1.48401 41.3998 -22.5652 42.335 -16.4605 -11.9004 -22.992 -12.5099 9.14337 TIMING: 8058000 CPU: 20954.2, 0.0025684/step Wall: 20954.2, 0.0025684/step, 1.38551 hours remaining, 210.843750 MB of memory in use. ENERGY: 8058000 613.3582 1788.8206 1738.8170 101.7176 -212311.2130 18121.1471 0.0000 0.0000 34925.1161 -155022.2365 302.8887 -189947.3526 -154929.8445 300.4894 -105.4348 -71.0257 561656.1613 -2.8908 -2.9337 PRESSURE: 8059000 -121.49 15.7416 -87.1752 15.7411 -101.32 -42.2438 -87.1754 -42.2442 -112.456 GPRESSURE: 8059000 -134.203 63.5665 -88.6204 -51.0394 -46.5541 -65.0723 -73.1989 -25.6814 -51.7012 PRESSAVG: 8059000 40.6644 4.46969 -17.2513 4.46967 -14.5139 -13.5001 -17.2512 -13.5001 -12.134 GPRESSAVG: 8059000 40.3234 5.0579 -17.1411 4.64423 -14.4886 -13.3205 -17.4203 -13.7728 -12.0941 TIMING: 8059000 CPU: 20956.8, 0.00256891/step Wall: 20956.8, 0.00256891/step, 1.38507 hours remaining, 210.843750 MB of memory in use. ENERGY: 8059000 619.7047 1753.8405 1754.0106 106.2087 -211870.4934 18101.9246 0.0000 0.0000 34514.9723 -155019.8320 299.3317 -189534.8043 -154929.1851 300.1288 -111.7554 -77.4863 562351.1610 4.6722 4.5802 PRESSURE: 8060000 -296.869 145.35 -55.6661 145.349 -269.813 -10.3335 -55.6658 -10.3335 -26.9809 GPRESSURE: 8060000 -227.763 119.442 -133.463 123.064 -185.593 74.4791 28.588 -63.6379 -82.9766 PRESSAVG: 8060000 -0.875996 4.5965 15.2754 4.5965 25.4837 2.25378 15.2753 2.25374 -7.47798 GPRESSAVG: 8060000 -0.997403 4.42844 15.1311 4.31656 25.5024 2.03417 15.2811 2.4881 -7.27357 TIMING: 8060000 CPU: 20959.4, 0.0025704/step Wall: 20959.4, 0.0025704/step, 1.38516 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: 8060000 625.6191 1732.7605 1759.0256 114.2846 -212275.0048 18097.1414 0.0000 0.0000 34727.3628 -155218.8107 301.1737 -189946.1736 -155123.8290 299.8787 -197.8875 -165.4442 563470.8129 5.7099 5.7438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8060000 WRITING COORDINATES TO DCD FILE MD.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 ============== 20963.4 LDB: ============== END OF LOAD BALANCING =============== 20963.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20963.4 LDB: ============= START OF LOAD BALANCING ============== 20963.7 LDB: Largest compute 5841 load 0.025233 is 21.2% of average load 0.119127 LDB: Average compute 0.001347 is 1.1% of average load 0.119127 LDB: TIME 20963.7 LOAD: AVG 0.119127 MAX 0.167173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.152 MB LDB: TIME 20963.7 LOAD: AVG 0.119127 MAX 0.167173 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.152 MB LDB: TIME 20963.7 LOAD: AVG 0.119127 MAX 0.167173 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20963.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20963.7 PRESSURE: 8061000 203.636 -61.5517 -208.219 -61.552 62.0385 274.616 -208.219 274.615 177.132 GPRESSURE: 8061000 280.96 5.60857 -185.004 -84.9568 75.9322 176.37 -243.242 279.74 190.56 PRESSAVG: 8061000 -9.05876 -7.8096 -4.46208 -7.80962 10.4905 10.6465 -4.46209 10.6465 11.1638 GPRESSAVG: 8061000 -8.91889 -7.4717 -4.17394 -8.28174 10.6998 10.7331 -4.46567 11.0224 10.917 TIMING: 8061000 CPU: 20962, 0.00259889/step Wall: 20962, 0.00259889/step, 1.39979 hours remaining, 211.152344 MB of memory in use. ENERGY: 8061000 587.1021 1827.5826 1728.5048 97.8744 -212429.9044 18473.3332 0.0000 0.0000 34499.1905 -155216.3168 299.1949 -189715.5072 -155122.9722 299.3829 147.6021 182.4843 561771.1435 4.1985 4.2326 PRESSURE: 8062000 8.78894 27.712 11.5248 27.7115 174.257 26.8053 11.5243 26.8037 43.0136 GPRESSURE: 8062000 70.0388 3.53651 50.3769 94.9443 186.666 -29.0548 90.5234 38.1668 57.5957 PRESSAVG: 8062000 1.81174 27.2386 -2.19613 27.2385 -11.0789 3.32616 -2.19617 3.32615 20.6366 GPRESSAVG: 8062000 1.76104 26.9152 -2.38283 27.7205 -11.2748 3.0539 -1.8118 3.36383 21.0646 TIMING: 8062000 CPU: 20964.6, 0.0025669/step Wall: 20964.6, 0.0025669/step, 1.38185 hours remaining, 211.355469 MB of memory in use. ENERGY: 8062000 594.3829 1731.5346 1717.0262 107.4202 -212327.9411 18259.2037 0.0000 0.0000 34307.9067 -155610.4669 297.5360 -189918.3735 -155513.7994 298.8079 75.3532 104.7669 560774.0667 3.7898 3.8503 PRESSURE: 8063000 -112.422 -22.3992 106.972 -22.398 -36.9734 -11.0353 106.971 -11.035 52.2075 GPRESSURE: 8063000 -69.6824 -0.161923 22.6847 -47.2073 -9.28658 -5.2378 157.595 22.6629 85.1777 PRESSAVG: 8063000 -10.38 10.705 15.5525 10.705 4.55988 -16.9252 15.5525 -16.9252 9.46007 GPRESSAVG: 8063000 -10.2654 11.0169 15.4422 10.3883 4.74701 -16.2177 15.2246 -17.4713 9.07094 TIMING: 8063000 CPU: 20967.1, 0.00255967/step Wall: 20967.1, 0.00255967/step, 1.37725 hours remaining, 211.355469 MB of memory in use. ENERGY: 8063000 594.4650 1770.3949 1729.8467 107.8720 -212617.5618 18404.8866 0.0000 0.0000 34488.3624 -155521.7343 299.1010 -190010.0967 -155425.5781 298.7850 -32.3959 2.0696 562549.3921 1.2133 1.1842 PRESSURE: 8064000 -142.893 0.705471 -63.3829 0.705774 96.8112 190.646 -63.3821 190.646 43.477 GPRESSURE: 8064000 -174.448 -43.0891 -41.924 -9.85952 175.884 241.189 1.71487 129.096 92.2253 PRESSAVG: 8064000 -10.6014 -1.88309 1.78692 -1.88311 7.06803 8.16601 1.78692 8.16602 0.199359 GPRESSAVG: 8064000 -10.4206 -2.25176 2.06961 -1.1334 7.08608 8.21021 1.95212 8.36389 0.00152802 TIMING: 8064000 CPU: 20969.7, 0.00257045/step Wall: 20969.7, 0.00257045/step, 1.38233 hours remaining, 211.355469 MB of memory in use. ENERGY: 8064000 594.0668 1771.0973 1774.1297 98.3726 -212747.4587 18531.9698 0.0000 0.0000 34576.5407 -155401.2818 299.8657 -189977.8225 -155309.8520 298.6055 -0.8684 31.2206 561968.2722 -1.1113 -1.1110 LDB: ============= START OF LOAD BALANCING ============== 20973.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20973.7 LDB: =============== DONE WITH MIGRATION ================ 20973.7 LDB: ============= START OF LOAD BALANCING ============== 20974 LDB: Largest compute 5841 load 0.025213 is 21.2% of average load 0.119070 LDB: Average compute 0.001340 is 1.1% of average load 0.119070 LDB: TIME 20974 LOAD: AVG 0.11907 MAX 0.167012 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.129 MB LDB: TIME 20974 LOAD: AVG 0.11907 MAX 0.167012 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.207 MB LDB: TIME 20974 LOAD: AVG 0.11907 MAX 0.167012 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.207 MB LDB: ============== END OF LOAD BALANCING =============== 20974 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20974 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8065000 WRITING COORDINATES TO RESTART FILE AT STEP 8065000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8065000 -30.0397 -195.486 21.1721 -195.486 -201.238 84.4644 21.1727 84.4651 -109.891 GPRESSURE: 8065000 -14.2824 -187.201 -47.2242 -156.342 -194.595 25.6989 97.79 147.613 -35.6713 PRESSAVG: 8065000 -13.6883 -6.67412 -11.6162 -6.67412 5.38742 14.5504 -11.6162 14.5503 5.25977 GPRESSAVG: 8065000 -13.8608 -6.29318 -11.8831 -7.0375 5.25634 14.5684 -11.7087 14.5424 5.42166 TIMING: 8065000 CPU: 20972.4, 0.00268579/step Wall: 20972.4, 0.00268579/step, 1.44361 hours remaining, 211.535156 MB of memory in use. ENERGY: 8065000 619.1346 1720.8490 1725.2812 102.5217 -212335.5376 18079.9931 0.0000 0.0000 34570.7656 -155516.9924 299.8156 -190087.7580 -155425.2265 299.0369 -113.7231 -81.5162 560752.5277 -1.0137 -1.0609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8065000 WRITING VELOCITIES TO RESTART FILE AT STEP 8065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8066000 -71.4494 -54.3095 17.805 -54.3098 34.1556 40.7897 17.8052 40.7894 71.7803 GPRESSURE: 8066000 0.322771 -11.5394 -31.1886 -92.526 65.3706 48.3493 3.44107 45.2721 72.8173 PRESSAVG: 8066000 -18.6318 2.8391 -20.2622 2.83908 4.66171 17.8349 -20.2621 17.835 18.7071 GPRESSAVG: 8066000 -18.2845 2.74175 -19.7619 2.8482 4.64955 17.4116 -20.4765 17.763 18.5377 TIMING: 8066000 CPU: 20974.9, 0.00257436/step Wall: 20974.9, 0.00257436/step, 1.383 hours remaining, 211.535156 MB of memory in use. ENERGY: 8066000 631.7311 1808.2650 1712.8074 95.3918 -212979.5198 18516.2017 0.0000 0.0000 34564.3572 -155650.7657 299.7600 -190215.1229 -155560.9050 298.7733 11.4955 46.1702 560656.1141 1.5790 1.6343 PRESSURE: 8067000 21.344 76.5994 47.8983 76.5994 42.794 10.0774 47.8975 10.0788 -201.485 GPRESSURE: 8067000 71.5904 125.483 103.734 68.2837 79.8834 51.6748 -16.626 -22.5131 -166.513 PRESSAVG: 8067000 -46.9112 12.3633 2.20648 12.3633 34.7397 38.6774 2.20646 38.6774 13.2769 GPRESSAVG: 8067000 -47.1268 12.3244 1.90272 12.4258 34.7148 38.775 2.54775 38.6175 13.4173 TIMING: 8067000 CPU: 20977.5, 0.00257135/step Wall: 20977.5, 0.00257136/step, 1.38067 hours remaining, 211.535156 MB of memory in use. ENERGY: 8067000 631.4881 1772.4587 1728.4221 97.7677 -212400.9195 18139.3271 0.0000 0.0000 34465.9832 -155565.4725 298.9069 -190031.4556 -155473.7101 298.3966 -45.7824 -5.0131 560520.3956 0.3685 0.3351 PRESSURE: 8068000 -19.2357 -16.2432 7.80419 -16.2432 -135.6 74.4307 7.80392 74.4304 37.9236 GPRESSURE: 8068000 -2.4122 -32.8214 -11.6043 -82.2052 -17.4071 -23.9724 18.811 113.917 7.33459 PRESSAVG: 8068000 10.5506 0.0792263 6.38267 0.0792262 52.2124 -8.0593 6.38267 -8.05932 -56.2854 GPRESSAVG: 8068000 10.7343 -0.137 6.25349 0.127786 52.2071 -7.8579 6.25525 -8.29923 -56.5565 TIMING: 8068000 CPU: 20980.1, 0.00256369/step Wall: 20980.1, 0.00256369/step, 1.37585 hours remaining, 211.535156 MB of memory in use. ENERGY: 8068000 606.8024 1792.0050 1750.5139 108.9937 -212460.4876 18215.9890 0.0000 0.0000 34415.3870 -155570.7967 298.4681 -189986.1837 -155478.4376 298.7268 -38.9707 -4.1616 560763.7812 2.1592 2.1283 LDB: ============= START OF LOAD BALANCING ============== 20984.1 LDB: ============== END OF LOAD BALANCING =============== 20984.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20984.1 LDB: ============= START OF LOAD BALANCING ============== 20984.4 LDB: Largest compute 5841 load 0.023926 is 20.1% of average load 0.119204 LDB: Average compute 0.001345 is 1.1% of average load 0.119204 LDB: TIME 20984.4 LOAD: AVG 0.119204 MAX 0.166585 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.82 MB LDB: TIME 20984.4 LOAD: AVG 0.119204 MAX 0.166585 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.023 MB LDB: TIME 20984.4 LOAD: AVG 0.119204 MAX 0.166585 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.023 MB LDB: ============== END OF LOAD BALANCING =============== 20984.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20984.4 PRESSURE: 8069000 -185.303 -57.557 47.2763 -57.5577 -109.669 90.1484 47.2778 90.149 -86.9899 GPRESSURE: 8069000 -181.709 -40.927 -43.2683 -30.6313 -67.6452 104.059 133.28 117.649 -48.2064 PRESSAVG: 8069000 -9.84783 -9.78602 -12.2254 -9.78603 14.2508 38.0615 -12.2254 38.0615 -32.0674 GPRESSAVG: 8069000 -9.93217 -10.0998 -11.8826 -9.55318 14.4837 38.0999 -12.4195 38.3171 -32.1496 TIMING: 8069000 CPU: 20982.7, 0.00258119/step Wall: 20982.7, 0.00258119/step, 1.38452 hours remaining, 211.738281 MB of memory in use. ENERGY: 8069000 595.4919 1829.1558 1759.0914 106.7896 -212027.5198 17975.2345 0.0000 0.0000 34354.3611 -155407.3955 297.9388 -189761.7566 -155311.8636 298.7587 -127.3205 -99.1870 560661.5760 -9.2215 -9.1994 WRITING COORDINATES TO DCD FILE MD.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: 8070000 -416.296 149.123 63.8742 149.123 -286.972 -9.77356 63.8754 -9.77275 -156.85 GPRESSURE: 8070000 -363.42 153.445 125.576 122.314 -282.399 61.6054 37.1519 -108.38 -132.766 PRESSAVG: 8070000 2.0122 9.27402 16.9891 9.27405 -1.68037 8.69907 16.9891 8.69904 21.4445 GPRESSAVG: 8070000 1.83473 9.18037 16.8029 8.80114 -1.63061 8.54665 17.2361 8.99091 21.8252 TIMING: 8070000 CPU: 20985.2, 0.0025895/step Wall: 20985.2, 0.0025895/step, 1.38826 hours remaining, 211.941406 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: 8070000 646.3389 1781.6896 1720.1023 83.5209 -211961.3544 17835.5543 0.0000 0.0000 34291.7728 -155602.3757 297.3960 -189894.1485 -155517.2412 298.9177 -286.7059 -259.5282 562721.3498 7.2588 7.3431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8070000 PRESSURE: 8071000 -122.644 18.7735 -50.0963 18.7736 209.922 43.7452 -50.0959 43.7447 39.6822 GPRESSURE: 8071000 -93.9618 13.0518 -101.064 64.3205 263.388 8.06412 -8.07183 90.1632 59.9728 PRESSAVG: 8071000 -26.4108 0.057216 1.75897 0.0572086 15.3198 -9.19249 1.75894 -9.19243 5.72734 GPRESSAVG: 8071000 -26.423 0.884956 2.11035 -0.0155021 15.1238 -8.81894 1.81256 -9.74186 5.62505 TIMING: 8071000 CPU: 20987.8, 0.00257589/step Wall: 20987.8, 0.00257589/step, 1.38025 hours remaining, 211.941406 MB of memory in use. ENERGY: 8071000 648.4325 1811.7173 1764.9067 107.2749 -212646.1330 18523.5618 0.0000 0.0000 34382.1749 -155408.0651 298.1801 -189790.2399 -155313.3515 299.3402 42.3200 76.4665 561833.6824 -1.7879 -1.8914 PRESSURE: 8072000 -245.92 5.17256 8.84022 5.17262 -144.582 -50.6731 8.84177 -50.6739 -68.797 GPRESSURE: 8072000 -122.186 -5.59055 45.4299 -50.3604 -190.998 -4.41646 -16.0126 -21.0651 -47.3993 PRESSAVG: 8072000 13.8153 -13.6328 -1.33095 -13.6328 -29.7836 0.791286 -1.33093 0.791248 18.8359 GPRESSAVG: 8072000 13.803 -13.8946 -1.26486 -13.6358 -29.7554 0.313565 -1.74672 1.30846 18.7263 TIMING: 8072000 CPU: 20990.4, 0.0025702/step Wall: 20990.4, 0.00257021/step, 1.37649 hours remaining, 211.941406 MB of memory in use. ENERGY: 8072000 599.6770 1741.8678 1737.6916 104.0140 -212334.4943 17903.8746 0.0000 0.0000 34529.1265 -155718.2428 299.4545 -190247.3693 -155630.2860 298.9925 -153.0997 -120.1944 560483.9047 0.9559 0.9246 LDB: ============= START OF LOAD BALANCING ============== 20994.4 LDB: ============== END OF LOAD BALANCING =============== 20994.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20994.4 LDB: ============= START OF LOAD BALANCING ============== 20994.7 LDB: Largest compute 5829 load 0.023249 is 19.5% of average load 0.119104 LDB: Average compute 0.001342 is 1.1% of average load 0.119104 LDB: TIME 20994.7 LOAD: AVG 0.119104 MAX 0.167562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 20994.7 LOAD: AVG 0.119104 MAX 0.167562 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 20994.7 LOAD: AVG 0.119104 MAX 0.167562 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: ============== END OF LOAD BALANCING =============== 20994.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20994.7 PRESSURE: 8073000 -266.809 72.501 -33.0791 72.5018 -21.2989 -67.474 -33.0793 -67.4731 -129.948 GPRESSURE: 8073000 -198.455 -18.9154 -75.0753 169.658 -31.933 -2.33004 -35.2815 -64.1894 -100.483 PRESSAVG: 8073000 40.144 -34.8103 -8.1374 -34.8103 -8.3988 15.1334 -8.13737 15.1334 -40.8483 GPRESSAVG: 8073000 40.2406 -34.5868 -9.03076 -35.2809 -8.2554 15.5007 -7.72942 14.4329 -40.83 TIMING: 8073000 CPU: 20993, 0.00259318/step Wall: 20993, 0.00259318/step, 1.38807 hours remaining, 210.976562 MB of memory in use. ENERGY: 8073000 621.5742 1869.1220 1739.6883 88.9184 -212171.1399 18058.7451 0.0000 0.0000 34481.9010 -155311.1910 299.0449 -189793.0920 -155221.8699 298.9334 -139.3521 -110.2902 562021.4744 -3.0344 -2.9483 PRESSURE: 8074000 -335.367 -49.9343 -103.006 -49.9344 -113.76 91.6118 -103.006 91.612 -111.606 GPRESSURE: 8074000 -300.635 -60.8587 -87.8867 -55.279 -75.6038 45.3295 -129.875 105.773 -94.486 PRESSAVG: 8074000 -39.0339 -0.794352 3.81682 -0.794367 13.8633 -8.02191 3.81678 -8.02195 18.0274 GPRESSAVG: 8074000 -39.024 -0.470738 4.15624 -0.885818 13.4931 -8.10524 3.40909 -7.65937 18.2331 TIMING: 8074000 CPU: 20995.6, 0.00256594/step Wall: 20995.6, 0.00256594/step, 1.37278 hours remaining, 210.976562 MB of memory in use. ENERGY: 8074000 605.6970 1774.1173 1750.6748 108.9795 -212482.1553 18177.5058 0.0000 0.0000 34665.4943 -155399.6866 300.6371 -190065.1808 -155297.6215 299.0645 -186.9109 -156.9082 563249.3647 -2.3811 -2.4326 PRESSURE: 8075000 12.4831 -1.6143 -119.135 -1.61488 -219.861 -77.585 -119.136 -77.5848 -61.5175 GPRESSURE: 8075000 63.5137 40.64 -107.581 -27.4255 -195.525 -23.1981 -122.783 -150.327 -34.2348 PRESSAVG: 8075000 8.43628 1.79676 -3.19553 1.79682 13.6439 1.62871 -3.19553 1.62874 -32.3314 GPRESSAVG: 8075000 8.36405 1.18935 -2.94788 2.48468 14.0206 2.35403 -3.32052 1.14538 -32.5309 TIMING: 8075000 CPU: 20998.1, 0.00256943/step Wall: 20998.1, 0.00256943/step, 1.37393 hours remaining, 210.976562 MB of memory in use. ENERGY: 8075000 608.5827 1716.7709 1744.6079 118.3510 -212311.7242 18340.5795 0.0000 0.0000 34253.1237 -155529.7083 297.0609 -189782.8320 -155431.3949 298.8103 -89.6320 -55.4155 562745.8762 -3.4171 -3.3821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8075000 WRITING COORDINATES TO DCD FILE MD.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 314.539 71.3068 9.2028 71.3081 -4.48811 -71.4139 9.20217 -71.4137 -40.476 GPRESSURE: 8076000 339.762 50.4303 30.1645 131.825 25.3025 -82.861 -118.589 -58.3949 -2.46429 PRESSAVG: 8076000 33.6395 41.6677 -12.5152 41.6676 0.114562 -6.26581 -12.5152 -6.26584 -34.3291 GPRESSAVG: 8076000 33.9073 42.0081 -12.7533 41.6045 0.0800432 -7.2352 -12.5069 -5.68736 -34.5996 TIMING: 8076000 CPU: 21000.7, 0.00258585/step Wall: 21000.7, 0.00258585/step, 1.38199 hours remaining, 210.976562 MB of memory in use. ENERGY: 8076000 587.8364 1832.8575 1751.9073 93.6350 -212610.4003 18375.3169 0.0000 0.0000 34369.6573 -155599.1898 298.0715 -189968.8471 -155508.9846 298.4318 89.8583 120.8666 561191.2408 -0.1917 -0.2041 LDB: ============= START OF LOAD BALANCING ============== 21004.7 LDB: ============== END OF LOAD BALANCING =============== 21004.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21004.7 LDB: ============= START OF LOAD BALANCING ============== 21005 LDB: Largest compute 5841 load 0.023824 is 20.0% of average load 0.119173 LDB: Average compute 0.001339 is 1.1% of average load 0.119173 LDB: TIME 21005 LOAD: AVG 0.119173 MAX 0.168 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.031 MB LDB: TIME 21005 LOAD: AVG 0.119173 MAX 0.168 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.102 MB LDB: TIME 21005 LOAD: AVG 0.119173 MAX 0.168 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21005 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21005 PRESSURE: 8077000 253.015 218.405 129.669 218.405 135.818 -165.024 129.669 -165.024 294.481 GPRESSURE: 8077000 300.912 231.215 143.736 203.802 158.298 -157.395 132.22 -146.657 333.704 PRESSAVG: 8077000 11.9852 3.94163 -10.4005 3.94164 -16.9945 16.5288 -10.4004 16.5288 17.8397 GPRESSAVG: 8077000 11.7096 4.05477 -10.6729 3.46013 -17.2136 17.0936 -10.2051 16.1775 18.1315 TIMING: 8077000 CPU: 21003.3, 0.00258658/step Wall: 21003.3, 0.00258658/step, 1.38166 hours remaining, 210.843750 MB of memory in use. ENERGY: 8077000 586.8318 1790.6198 1756.7410 90.4163 -212696.0904 18497.5427 0.0000 0.0000 34535.4681 -155438.4706 299.5095 -189973.9387 -155352.1132 299.0026 227.7714 264.3047 560296.5382 4.2768 4.2092 PRESSURE: 8078000 156.131 -148.275 -98.5568 -148.275 168.429 61.1656 -98.5561 61.1652 331.078 GPRESSURE: 8078000 145.975 -127.339 -4.37575 -156.51 201.417 3.80431 -155.052 54.8083 402.959 PRESSAVG: 8078000 -21.572 -7.97879 -31.8704 -7.97883 1.30018 -2.01181 -31.8704 -2.01184 19.1839 GPRESSAVG: 8078000 -21.3618 -8.30841 -31.7199 -7.59441 1.42595 -1.78727 -32.2039 -2.22397 18.9441 TIMING: 8078000 CPU: 21005.9, 0.00256947/step Wall: 21005.9, 0.00256947/step, 1.37181 hours remaining, 210.843750 MB of memory in use. ENERGY: 8078000 574.7068 1797.2016 1752.3181 107.3647 -212691.3561 18583.9048 0.0000 0.0000 34373.4562 -155502.4039 298.1044 -189875.8601 -155408.8377 299.1498 218.5457 250.1169 562281.0982 -0.3627 -0.3306 PRESSURE: 8079000 0.742409 58.3021 36.5893 58.3015 -52.3865 83.8822 36.589 83.8835 36.3926 GPRESSURE: 8079000 -6.07398 40.0937 -5.44875 -25.1164 59.1248 149.526 42.0749 -19.1944 36.6586 PRESSAVG: 8079000 -30.0986 -52.5701 20.7215 -52.5701 15.4808 -8.34172 20.7216 -8.34175 5.81938 GPRESSAVG: 8079000 -30.2363 -52.9604 20.8489 -52.3634 15.5513 -8.59482 20.6149 -8.13051 5.88056 TIMING: 8079000 CPU: 21008.4, 0.00256745/step Wall: 21008.4, 0.00256745/step, 1.37002 hours remaining, 210.843750 MB of memory in use. ENERGY: 8079000 633.4935 1821.2205 1723.4719 101.0558 -212198.2778 18076.4787 0.0000 0.0000 34414.9699 -155427.5875 298.4645 -189842.5573 -155337.0231 299.4796 -5.0838 29.9031 561337.8416 -2.9328 -2.9348 PRESSURE: 8080000 -49.4996 -98.0691 43.9282 -98.0691 -23.7016 -172.789 43.9286 -172.789 -173.928 GPRESSURE: 8080000 3.03037 -86.6799 -8.75729 -128.309 29.3061 -93.8367 79.8934 -174.951 -171.664 PRESSAVG: 8080000 46.9022 -13.7982 -0.134976 -13.7982 -11.3288 -10.6559 -0.134959 -10.6559 -27.0616 GPRESSAVG: 8080000 46.9227 -13.5394 -0.00646207 -14.2628 -11.2583 -10.9821 -0.0923167 -10.5145 -27.1054 TIMING: 8080000 CPU: 21011, 0.00257485/step Wall: 21011, 0.00257485/step, 1.37326 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: 8080000 599.5334 1845.6127 1728.2430 110.6318 -212360.0094 18041.4166 0.0000 0.0000 34430.3621 -155604.2097 298.5980 -190034.5718 -155512.5915 299.0285 -82.3764 -46.4424 560879.8411 2.8373 2.8530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8080000 WRITING COORDINATES TO DCD FILE MD.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 ============== 21015.1 LDB: ============== END OF LOAD BALANCING =============== 21015.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21015.2 LDB: ============= START OF LOAD BALANCING ============== 21015.4 LDB: Largest compute 5841 load 0.025113 is 21.1% of average load 0.119203 LDB: Average compute 0.001343 is 1.1% of average load 0.119203 LDB: TIME 21015.4 LOAD: AVG 0.119203 MAX 0.167484 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 21015.4 LOAD: AVG 0.119203 MAX 0.167484 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 21015.4 LOAD: AVG 0.119203 MAX 0.167484 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 21015.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21015.4 PRESSURE: 8081000 -334.314 -64.8702 87.5203 -64.8699 -327.241 -130.669 87.5219 -130.669 -122.477 GPRESSURE: 8081000 -338.672 -19.503 55.8115 -170.853 -304.436 -160.83 194.707 -103.249 -47.2874 PRESSAVG: 8081000 45.5425 2.36655 -11.16 2.36649 -42.4516 -4.04049 -11.16 -4.04048 -0.163746 GPRESSAVG: 8081000 45.4372 2.12626 -11.2102 2.45409 -42.4908 -3.90942 -10.7783 -4.03399 -0.149503 TIMING: 8081000 CPU: 21013.7, 0.00269193/step Wall: 21013.7, 0.00269193/step, 1.43495 hours remaining, 211.554688 MB of memory in use. ENERGY: 8081000 619.8293 1795.9731 1728.7319 112.8902 -212291.0897 17924.5616 0.0000 0.0000 34453.6428 -155655.4608 298.7999 -190109.1037 -155557.4054 298.6615 -261.3440 -230.1318 562326.1155 0.9757 0.9323 PRESSURE: 8082000 -118.991 -34.0551 0.506264 -34.0552 -205.877 50.2632 0.506194 50.2635 -50.5909 GPRESSURE: 8082000 -59.2736 19.3335 1.22323 -75.0523 -173.825 29.4791 37.3871 30.5941 -40.5562 PRESSAVG: 8082000 28.6992 -8.91877 3.74986 -8.91871 -2.6894 -23.6274 3.74986 -23.6274 -18.0676 GPRESSAVG: 8082000 29.07 -8.80885 3.55367 -9.07487 -2.97873 -23.8112 3.68771 -23.8922 -18.1643 TIMING: 8082000 CPU: 21016.3, 0.00257193/step Wall: 21016.3, 0.00257193/step, 1.37027 hours remaining, 211.554688 MB of memory in use. ENERGY: 8082000 576.9957 1777.0806 1724.2123 105.5072 -212305.9329 18038.4642 0.0000 0.0000 34434.7482 -155648.9248 298.6360 -190083.6730 -155552.9275 298.1440 -125.1529 -91.2184 561774.0823 2.6474 2.6423 PRESSURE: 8083000 -2.52613 -35.9139 35.3167 -35.9134 -147.994 -81.235 35.3158 -81.2343 25.0621 GPRESSURE: 8083000 15.8576 -30.2679 -8.63487 -60.4123 -58.724 -150.506 13.2279 3.91717 14.954 PRESSAVG: 8083000 -46.3952 -9.37208 12.2217 -9.37211 39.0964 -31.1635 12.2218 -31.1635 -3.86338 GPRESSAVG: 8083000 -46.6476 -9.73878 12.1721 -9.23393 39.3302 -31.3566 12.3076 -30.9044 -3.77914 TIMING: 8083000 CPU: 21018.8, 0.00257634/step Wall: 21018.8, 0.00257634/step, 1.3719 hours remaining, 211.554688 MB of memory in use. ENERGY: 8083000 594.9961 1765.5973 1722.1824 86.1126 -212440.0515 18193.1096 0.0000 0.0000 34416.8229 -155661.2306 298.4805 -190078.0535 -155554.2369 298.6447 -41.8192 -9.3041 560925.2770 -3.7207 -3.6988 PRESSURE: 8084000 29.0482 -34.8149 80.2353 -34.815 75.3592 -60.1068 80.2352 -60.1065 -162.248 GPRESSURE: 8084000 71.2323 -115.304 76.9431 66.8405 79.7036 -61.74 112.374 -86.7533 -112.673 PRESSAVG: 8084000 -21.0262 21.2293 5.3799 21.2293 -4.35214 -14.2935 5.37987 -14.2935 14.1861 GPRESSAVG: 8084000 -20.7558 21.4777 4.96824 21.3627 -4.46863 -14.0847 5.33702 -15.0652 14.1587 TIMING: 8084000 CPU: 21021.4, 0.00257525/step Wall: 21021.4, 0.00257525/step, 1.3706 hours remaining, 211.554688 MB of memory in use. ENERGY: 8084000 574.0400 1811.8738 1737.9395 100.6560 -212540.9125 18284.5497 0.0000 0.0000 34522.5079 -155509.3455 299.3971 -190031.8534 -155415.2060 298.5068 -19.2802 12.7542 561901.2998 -3.7307 -3.6886 LDB: ============= START OF LOAD BALANCING ============== 21025.5 LDB: ============== END OF LOAD BALANCING =============== 21025.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21025.5 LDB: ============= START OF LOAD BALANCING ============== 21025.7 LDB: Largest compute 5829 load 0.023866 is 20.0% of average load 0.119143 LDB: Average compute 0.001341 is 1.1% of average load 0.119143 LDB: TIME 21025.7 LOAD: AVG 0.119143 MAX 0.170043 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.871 MB LDB: TIME 21025.7 LOAD: AVG 0.119143 MAX 0.170043 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: TIME 21025.7 LOAD: AVG 0.119143 MAX 0.170043 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: ============== END OF LOAD BALANCING =============== 21025.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21025.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8085000 WRITING COORDINATES TO RESTART FILE AT STEP 8085000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8085000 -177.366 -47.7168 -59.4383 -47.7152 197.98 -0.806159 -59.4378 -0.805743 -102.904 GPRESSURE: 8085000 -91.5683 -60.0583 -49.1863 -79.459 214.755 -31.9458 -128.653 91.9149 -100.649 PRESSAVG: 8085000 -40.2141 -1.85732 -8.77588 -1.85733 12.6794 7.71331 -8.77589 7.71329 21.3581 GPRESSAVG: 8085000 -40.3368 -1.78475 -8.36456 -1.78283 12.8971 7.79666 -9.27149 8.32734 21.3619 TIMING: 8085000 CPU: 21024, 0.00260271/step Wall: 21024, 0.00260271/step, 1.3845 hours remaining, 210.074219 MB of memory in use. ENERGY: 8085000 622.0886 1765.3957 1774.0183 98.9808 -211991.6650 18066.1958 0.0000 0.0000 34372.7835 -155292.2022 298.0986 -189664.9858 -155199.8850 298.9819 -27.4299 7.5125 561173.1556 -2.0589 -2.0259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8085000 WRITING VELOCITIES TO RESTART FILE AT STEP 8085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8086000 -215.087 140.004 -78.2119 140.003 -15.3683 -260.875 -78.2117 -260.875 -76.3489 GPRESSURE: 8086000 -199.408 87.283 -114.622 118.335 52.194 -191.081 -17.1874 -195.201 -62.9596 PRESSAVG: 8086000 14.07 1.26124 -0.337683 1.26118 4.29072 -21.4899 -0.337653 -21.4899 -10.8923 GPRESSAVG: 8086000 14.2352 0.890107 -0.0897753 0.900538 4.28021 -21.682 0.0682752 -21.4434 -10.9896 TIMING: 8086000 CPU: 21026.6, 0.00258455/step Wall: 21026.6, 0.00258455/step, 1.37412 hours remaining, 210.074219 MB of memory in use. ENERGY: 8086000 630.2002 1735.9800 1722.3270 108.7407 -212293.4994 18124.1125 0.0000 0.0000 34401.9495 -155570.1895 298.3515 -189972.1390 -155477.3627 298.7400 -102.2682 -70.0578 561124.4184 2.4895 2.5086 PRESSURE: 8087000 -173.064 -126.525 166.878 -126.524 122.816 103.222 166.878 103.222 -124.146 GPRESSURE: 8087000 -157.344 -135.086 191.036 -183.972 154.552 151.114 149.639 194.189 -73.9194 PRESSAVG: 8087000 4.49529 7.27229 -8.61642 7.27228 52.5707 6.49278 -8.61646 6.49281 -27.1339 GPRESSAVG: 8087000 4.57686 7.06509 -8.37864 7.49403 52.2818 6.42335 -9.20559 6.691 -26.9977 TIMING: 8087000 CPU: 21029.2, 0.002568/step Wall: 21029.2, 0.002568/step, 1.36461 hours remaining, 210.074219 MB of memory in use. ENERGY: 8087000 587.3484 1712.9554 1736.4110 110.6373 -212325.2559 18227.1302 0.0000 0.0000 34481.4007 -155469.3730 299.0406 -189950.7737 -155377.5539 298.9143 -58.1309 -25.5706 561294.1858 9.9774 9.9537 PRESSURE: 8088000 104.916 64.0091 56.6835 64.0098 -99.0234 3.74856 56.6825 3.7482 -269.523 GPRESSURE: 8088000 132.295 107.092 69.7577 26.6238 -19.5034 -53.5749 45.6794 -38.7686 -287.363 PRESSAVG: 8088000 -55.0901 11.3972 -26.9295 11.3972 30.6409 -8.36443 -26.9294 -8.36441 21.5007 GPRESSAVG: 8088000 -55.0847 11.8549 -27.3645 11.5739 31.0653 -8.28269 -26.5957 -8.68583 21.443 TIMING: 8088000 CPU: 21031.7, 0.00256382/step Wall: 21031.7, 0.00256382/step, 1.36167 hours remaining, 210.074219 MB of memory in use. ENERGY: 8088000 615.2401 1786.3632 1741.1948 115.3174 -212537.1983 18215.7317 0.0000 0.0000 34524.0066 -155539.3444 299.4101 -190063.3511 -155446.8328 298.7400 -87.8766 -58.1905 561370.2133 -0.9828 -0.8588 LDB: ============= START OF LOAD BALANCING ============== 21035.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21035.8 LDB: =============== DONE WITH MIGRATION ================ 21035.8 LDB: ============= START OF LOAD BALANCING ============== 21036 LDB: Largest compute 5841 load 0.024734 is 20.8% of average load 0.119160 LDB: Average compute 0.001339 is 1.1% of average load 0.119160 LDB: TIME 21036 LOAD: AVG 0.11916 MAX 0.171371 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 21036 LOAD: AVG 0.11916 MAX 0.171371 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: TIME 21036 LOAD: AVG 0.11916 MAX 0.171371 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: ============== END OF LOAD BALANCING =============== 21036 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21036 PRESSURE: 8089000 59.5585 148.074 39.7944 148.073 185.695 -122.229 39.7947 -122.23 54.935 GPRESSURE: 8089000 150.503 143.715 71.4894 101.851 183.092 -147.32 35.9637 -55.8018 67.9169 PRESSAVG: 8089000 -25.6425 4.20569 -11.9375 4.20569 7.53658 10.879 -11.9375 10.8789 7.06007 GPRESSAVG: 8089000 -25.6623 4.12243 -12.2541 4.14286 7.56201 10.737 -11.9061 11.3599 7.08285 TIMING: 8089000 CPU: 21034.3, 0.00257911/step Wall: 21034.3, 0.00257911/step, 1.36908 hours remaining, 212.128906 MB of memory in use. ENERGY: 8089000 650.4923 1789.6823 1753.4845 101.5182 -212442.4899 18351.9253 0.0000 0.0000 34661.6382 -155133.7492 300.6037 -189795.3874 -155042.4474 299.2599 100.0629 133.8372 560303.0217 -3.6820 -3.6725 PRESSURE: 8090000 -215.063 164.476 168.897 164.476 85.0802 -28.5436 168.898 -28.5464 82.248 GPRESSURE: 8090000 -130.269 91.7274 226.488 98.2472 122.312 -40.3439 138.77 -42.5261 64.9484 PRESSAVG: 8090000 -21.6661 29.6542 11.8595 29.6542 4.96301 7.76156 11.8595 7.76149 41.2948 GPRESSAVG: 8090000 -21.595 29.6763 12.1021 29.0944 4.99083 7.76058 11.8289 7.48913 41.2898 TIMING: 8090000 CPU: 21036.9, 0.00256338/step Wall: 21036.9, 0.00256338/step, 1.36001 hours remaining, 212.332031 MB of memory 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 607.8002 1701.0839 1749.9874 107.4066 -212066.3663 18210.4243 0.0000 0.0000 34396.1221 -155293.5418 298.3010 -189689.6639 -155192.3470 299.7785 -15.9116 18.9974 561605.6057 8.1972 8.2285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8090000 WRITING COORDINATES TO DCD FILE MD.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 265.535 -59.8224 8.6023 -59.8227 135.411 41.7199 8.60201 41.7202 -284.347 GPRESSURE: 8091000 267.129 -82.9253 6.28817 -53.4607 242.032 24.868 3.98691 50.6884 -283.517 PRESSAVG: 8091000 7.58981 12.366 17.5408 12.366 -1.28221 11.3721 17.5408 11.3721 0.768641 GPRESSAVG: 8091000 7.64231 11.7995 17.7807 13.1903 -1.05193 11.5066 17.5616 11.5251 0.615419 TIMING: 8091000 CPU: 21039.9, 0.00300217/step Wall: 21039.9, 0.00300217/step, 1.59199 hours remaining, 212.332031 MB of memory in use. ENERGY: 8091000 579.9425 1807.5348 1717.9446 95.0540 -212342.8566 18236.6672 0.0000 0.0000 34443.5956 -155462.1179 298.7127 -189905.7135 -155365.0663 298.8518 38.8662 75.2147 562625.9507 2.3587 2.4019 PRESSURE: 8092000 -17.9336 85.1767 -14.8924 85.1766 11.5596 -67.3002 -14.8923 -67.2993 0.542565 GPRESSURE: 8092000 14.8098 32.2687 -6.61799 59.9192 36.3174 -61.8376 28.8263 -8.10483 40.8903 PRESSAVG: 8092000 10.4291 22.1223 17.471 22.1223 8.81515 -2.18279 17.4709 -2.18278 -16.6058 GPRESSAVG: 8092000 10.5554 22.5081 17.4591 21.8954 8.80955 -2.33541 17.0082 -2.07349 -16.6507 TIMING: 8092000 CPU: 21042.5, 0.00258065/step Wall: 21042.5, 0.00258065/step, 1.36775 hours remaining, 212.332031 MB of memory in use. ENERGY: 8092000 620.4229 1774.8043 1704.4208 94.5518 -212409.7721 18376.3158 0.0000 0.0000 34480.4952 -155358.7613 299.0327 -189839.2564 -155269.9272 299.1986 -1.9438 30.6725 561502.5733 0.8795 0.9047 LDB: ============= START OF LOAD BALANCING ============== 21046.5 LDB: ============== END OF LOAD BALANCING =============== 21046.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21046.5 LDB: ============= START OF LOAD BALANCING ============== 21046.8 LDB: Largest compute 5841 load 0.025366 is 21.3% of average load 0.119140 LDB: Average compute 0.001341 is 1.1% of average load 0.119140 LDB: TIME 21046.8 LOAD: AVG 0.11914 MAX 0.167371 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.648 MB LDB: TIME 21046.8 LOAD: AVG 0.11914 MAX 0.167371 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: TIME 21046.8 LOAD: AVG 0.11914 MAX 0.167371 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21046.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21046.8 PRESSURE: 8093000 169.126 -98.6355 -37.2115 -98.6357 201.995 -99.0623 -37.2112 -99.0619 128.441 GPRESSURE: 8093000 172.947 -56.668 -1.4994 -124.778 242.696 -168.316 -14.0047 -76.4319 178.447 PRESSAVG: 8093000 -32.6754 -1.28058 14.7297 -1.28058 27.7007 13.432 14.7297 13.432 18.9049 GPRESSAVG: 8093000 -32.5776 -1.03731 14.3543 -1.39972 27.8532 13.2087 14.6805 13.3474 18.9771 TIMING: 8093000 CPU: 21045, 0.00258327/step Wall: 21045, 0.00258327/step, 1.36842 hours remaining, 211.484375 MB of memory in use. ENERGY: 8093000 613.8743 1819.7037 1738.8419 91.0387 -212437.3874 18444.4580 0.0000 0.0000 34347.1274 -155382.3433 297.8761 -189729.4708 -155289.5367 299.3632 166.5209 198.0302 559404.2173 4.6434 4.7509 PRESSURE: 8094000 45.9069 -105.636 -78.2027 -105.636 143.86 -146.736 -78.2028 -146.737 -9.98576 GPRESSURE: 8094000 102.818 -66.9495 -142.632 -24.1204 164.822 -167.189 33.1173 -185.899 -0.629487 PRESSAVG: 8094000 3.17257 -9.35295 -15.4671 -9.35296 0.684605 27.3972 -15.467 27.3972 -3.18865 GPRESSAVG: 8094000 2.89611 -9.56337 -15.5118 -9.32188 0.538793 27.5541 -14.8146 27.6141 -2.97417 TIMING: 8094000 CPU: 21047.6, 0.0025652/step Wall: 21047.6, 0.0025652/step, 1.35813 hours remaining, 211.621094 MB of memory in use. ENERGY: 8094000 591.4336 1789.0563 1739.3314 94.4266 -212613.7196 18418.9703 0.0000 0.0000 34554.9077 -155425.5939 299.6781 -189980.5015 -155333.6584 298.6141 59.9270 89.0034 562493.2994 0.2228 0.1536 PRESSURE: 8095000 -31.1662 38.4314 85.8129 38.4307 -222.163 -41.9294 85.8133 -41.9298 -245.631 GPRESSURE: 8095000 -14.9503 37.9995 104.119 59.3839 -159.887 57.5771 98.7697 -21.7484 -225.606 PRESSAVG: 8095000 14.4735 3.63789 -4.95829 3.63792 -13.155 -19.6301 -4.95832 -19.63 -14.604 GPRESSAVG: 8095000 14.3096 3.87016 -4.63534 4.03567 -13.0359 -19.6557 -5.11245 -19.8929 -14.6325 TIMING: 8095000 CPU: 21050.2, 0.00256194/step Wall: 21050.2, 0.00256194/step, 1.35569 hours remaining, 211.621094 MB of memory in use. ENERGY: 8095000 582.0295 1724.9269 1741.0674 94.1578 -211603.3592 17919.5892 0.0000 0.0000 34480.1143 -155061.4743 299.0294 -189541.5886 -154965.4907 299.2666 -166.3201 -133.4811 562030.2149 -4.4285 -4.4529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8095000 WRITING COORDINATES TO DCD FILE MD.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 285.945 -55.051 15.1422 -55.0509 245.562 21.1589 15.1399 21.1592 -222.833 GPRESSURE: 8096000 357.531 34.9921 -1.51952 -95.3157 223.42 -23.8848 -6.87027 -11.184 -173.387 PRESSAVG: 8096000 32.6309 -23.8085 -4.34803 -23.8085 -20.4838 -17.656 -4.34805 -17.6559 -7.88858 GPRESSAVG: 8096000 32.7144 -24.2297 -4.67224 -24.2925 -20.5558 -17.7711 -4.6392 -17.2822 -7.73579 TIMING: 8096000 CPU: 21052.8, 0.00263953/step Wall: 21052.8, 0.00263953/step, 1.39602 hours remaining, 211.621094 MB of memory in use. ENERGY: 8096000 622.7070 1764.7564 1732.5036 93.2690 -212195.0671 18300.0086 0.0000 0.0000 34408.9276 -155272.8949 298.4121 -189681.8225 -155179.4907 299.5530 102.8913 135.8544 561877.5386 1.4195 1.4743 LDB: ============= START OF LOAD BALANCING ============== 21056.9 LDB: ============== END OF LOAD BALANCING =============== 21056.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21056.9 LDB: ============= START OF LOAD BALANCING ============== 21057.1 LDB: Largest compute 5841 load 0.025002 is 21.0% of average load 0.119176 LDB: Average compute 0.001341 is 1.1% of average load 0.119176 LDB: TIME 21057.1 LOAD: AVG 0.119176 MAX 0.167985 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 21057.1 LOAD: AVG 0.119176 MAX 0.167985 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 21057.1 LOAD: AVG 0.119176 MAX 0.167985 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21057.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21057.1 PRESSURE: 8097000 -2.26099 -63.5575 37.6925 -63.5579 -40.7012 171.34 37.6928 171.342 16.4646 GPRESSURE: 8097000 83.1235 -77.3773 -26.2391 28.8756 -1.57426 187.812 46.7026 138.806 -11.2837 PRESSAVG: 8097000 41.1838 -12.4799 -26.593 -12.48 33.3737 13.8995 -26.593 13.8995 -68.7742 GPRESSAVG: 8097000 41.0539 -11.9432 -26.7552 -12.527 33.5283 13.7583 -26.7509 13.6651 -69.1272 TIMING: 8097000 CPU: 21055.4, 0.00259018/step Wall: 21055.4, 0.00259018/step, 1.3692 hours remaining, 210.785156 MB of memory in use. ENERGY: 8097000 607.6206 1763.5279 1727.4696 91.6794 -212301.7596 18170.7614 0.0000 0.0000 34498.1907 -155442.5100 299.1862 -189940.7008 -155353.8027 298.7846 -8.8325 23.4218 561136.9683 1.9278 1.8183 PRESSURE: 8098000 -235.7 -77.5592 -91.3043 -77.5604 -140.474 129.476 -91.3038 129.475 -141.21 GPRESSURE: 8098000 -247.684 -57.0551 -161 -60.1344 -74.6926 137.596 -78.8709 44.0802 -100.549 PRESSAVG: 8098000 26.973 5.13516 17.8444 5.13518 -7.15405 20.3508 17.8444 20.3507 -10.7531 GPRESSAVG: 8098000 27.1698 4.98532 18.3921 5.20304 -7.32007 20.6247 17.7294 20.3285 -10.878 TIMING: 8098000 CPU: 21058, 0.00257923/step Wall: 21058, 0.00257923/step, 1.36269 hours remaining, 210.785156 MB of memory in use. ENERGY: 8098000 597.4928 1767.2522 1739.2002 92.5893 -211921.1794 17931.0503 0.0000 0.0000 34692.5843 -155101.0102 300.8721 -189793.5945 -155001.0325 299.4476 -172.4614 -140.9754 561267.7696 3.0219 2.9906 PRESSURE: 8099000 -97.9673 -56.007 50.0948 -56.0074 327.831 63.893 50.0947 63.8929 228.359 GPRESSURE: 8099000 2.20717 -88.2034 91.6904 -72.8793 346.004 40.3046 59.0097 116.723 213.163 PRESSAVG: 8099000 0.292366 -11.5249 32.5378 -11.5249 2.95652 17.1998 32.5379 17.1998 -5.7015 GPRESSAVG: 8099000 0.481958 -11.1022 31.8712 -11.8596 3.016 16.801 32.7142 17.1786 -5.75473 TIMING: 8099000 CPU: 21060.6, 0.00257158/step Wall: 21060.6, 0.00257158/step, 1.35794 hours remaining, 210.785156 MB of memory in use. ENERGY: 8099000 595.1814 1786.3344 1725.0787 100.3074 -212184.5853 18418.5301 0.0000 0.0000 34478.9938 -155080.1595 299.0197 -189559.1533 -154985.9871 299.6827 152.7410 187.1247 560590.6844 -0.8175 -0.7523 PRESSURE: 8100000 -114.653 -134.904 -69.9392 -134.903 -181.2 -188.788 -69.9404 -188.788 254.363 GPRESSURE: 8100000 -136.145 -125.794 -48.2866 -126.137 -125.567 -127.69 -132.737 -166.006 312.645 PRESSAVG: 8100000 -0.309407 -25.4411 27.1764 -25.4411 -16.4283 0.670389 27.1764 0.670397 12.5799 GPRESSAVG: 8100000 -0.433186 -25.6093 27.0317 -25.0556 -16.3166 0.461889 27.4135 0.385015 12.7666 TIMING: 8100000 CPU: 21063.1, 0.00257077/step Wall: 21063.1, 0.00257077/step, 1.35679 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: 8100000 593.8398 1768.0232 1734.1967 103.3678 -212129.9702 18253.7108 0.0000 0.0000 34783.8455 -154892.9864 301.6635 -189676.8319 -154803.2814 300.0588 -13.8300 16.9778 562527.9043 -1.3859 -1.3277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8100000 WRITING VELOCITIES TO RESTART FILE AT STEP 8100000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8100000 WRITING COORDINATES TO RESTART FILE AT STEP 8100000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 21067.2 LDB: ============== END OF LOAD BALANCING =============== 21067.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21067.2 LDB: ============= START OF LOAD BALANCING ============== 21067.4 LDB: Largest compute 5841 load 0.025667 is 21.5% of average load 0.119215 LDB: Average compute 0.001341 is 1.1% of average load 0.119215 LDB: TIME 21067.4 LOAD: AVG 0.119215 MAX 0.168382 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 21067.4 LOAD: AVG 0.119215 MAX 0.168382 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: TIME 21067.4 LOAD: AVG 0.119215 MAX 0.168382 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: ============== END OF LOAD BALANCING =============== 21067.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21067.4 PRESSURE: 8101000 133.27 167.507 59.8675 167.509 5.2104 -274.633 59.8677 -274.633 -198.104 GPRESSURE: 8101000 138.441 189.542 65.3875 133.391 37.7669 -301.347 19.7848 -274.137 -145.142 PRESSAVG: 8101000 1.09753 -16.7664 8.1446 -16.7664 -7.65957 17.1849 8.1446 17.1849 9.1265 GPRESSAVG: 8101000 0.777541 -16.778 8.45563 -16.9193 -7.6277 17.2233 7.74939 17.1527 9.16317 TIMING: 8101000 CPU: 21065.7, 0.00259951/step Wall: 21065.7, 0.00259951/step, 1.37124 hours remaining, 211.554688 MB of memory in use. ENERGY: 8101000 603.1310 1772.0928 1735.0394 98.7580 -211820.5133 18059.8343 0.0000 0.0000 34507.3666 -155044.2911 299.2658 -189551.6578 -154954.6819 299.6851 -19.8745 10.3552 563543.2417 0.8548 0.7710 PRESSURE: 8102000 186.93 -15.9114 -3.31223 -15.9111 57.9033 32.3099 -3.31282 32.31 -21.0243 GPRESSURE: 8102000 267.366 -96.9506 11.7738 -0.10399 46.4805 43.9809 -53.6058 -12.2606 9.30504 PRESSAVG: 8102000 -7.60096 36.017 -19.3162 36.017 2.36028 -14.0331 -19.3162 -14.0331 26.1985 GPRESSAVG: 8102000 -7.56152 35.7365 -19.5831 36.0986 2.1745 -13.7687 -18.9651 -13.932 26.3986 TIMING: 8102000 CPU: 21068.3, 0.00257002/step Wall: 21068.3, 0.00257002/step, 1.35497 hours remaining, 211.757812 MB of memory in use. ENERGY: 8102000 590.5376 1793.3306 1741.9831 94.0855 -212500.2774 18317.4986 0.0000 0.0000 34519.5898 -155443.2523 299.3718 -189962.8420 -155355.7268 299.1487 74.6031 107.7172 560147.1815 6.9860 7.0038 PRESSURE: 8103000 -122.781 -182.558 58.1279 -182.558 -94.7525 105.714 58.128 105.714 -63.5887 GPRESSURE: 8103000 -92.4539 -155.952 140.373 -246.443 -60.1975 127.323 43.3328 18.7437 -28.2925 PRESSAVG: 8103000 -5.12887 -17.7015 11.0156 -17.7015 14.9731 3.13306 11.0156 3.13309 -14.7342 GPRESSAVG: 8103000 -5.11684 -17.0733 10.9411 -17.9119 14.9082 2.99877 11.1468 3.32412 -14.8774 TIMING: 8103000 CPU: 21070.9, 0.00257195/step Wall: 21070.9, 0.00257195/step, 1.35527 hours remaining, 211.757812 MB of memory in use. ENERGY: 8103000 617.6629 1765.8527 1755.3306 104.6164 -212340.4788 18182.5421 0.0000 0.0000 34455.9556 -155458.5186 298.8199 -189914.4742 -155362.1718 299.2616 -93.7074 -60.3146 560620.6747 -1.6300 -1.6953 PRESSURE: 8104000 183.591 146.875 -112.437 146.873 173.635 -150.582 -112.438 -150.582 53.387 GPRESSURE: 8104000 209.839 182.448 -57.7482 153.086 188.017 -173.932 -84.1725 -126.858 123.201 PRESSAVG: 8104000 10.0139 -27.2196 5.40532 -27.2196 -1.4695 9.61526 5.40531 9.61525 -1.87169 GPRESSAVG: 8104000 10.2152 -27.5384 5.21519 -27.1495 -1.44949 9.96703 5.21733 9.90641 -2.0517 TIMING: 8104000 CPU: 21073.4, 0.00257423/step Wall: 21073.4, 0.00257423/step, 1.35576 hours remaining, 211.757812 MB of memory in use. ENERGY: 8104000 601.9342 1746.2973 1736.2660 93.8006 -212513.4677 18299.8796 0.0000 0.0000 34452.8658 -155582.4243 298.7931 -190035.2901 -155489.8712 298.8607 136.8711 173.6856 560363.6231 2.2242 2.2380 LDB: ============= START OF LOAD BALANCING ============== 21077.5 LDB: ============== END OF LOAD BALANCING =============== 21077.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21077.5 LDB: ============= START OF LOAD BALANCING ============== 21077.7 LDB: Largest compute 5841 load 0.025693 is 21.6% of average load 0.119107 LDB: Average compute 0.001343 is 1.1% of average load 0.119107 LDB: TIME 21077.7 LOAD: AVG 0.119107 MAX 0.168615 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.758 MB LDB: TIME 21077.7 LOAD: AVG 0.119107 MAX 0.168615 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: TIME 21077.7 LOAD: AVG 0.119107 MAX 0.168615 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21077.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21077.7 PRESSURE: 8105000 -120.777 50.5182 75.3463 50.5181 -85.9033 109.641 75.3465 109.64 130.597 GPRESSURE: 8105000 -43.3358 90.4694 63.2584 66.1315 -100.6 57.273 122.884 144.117 172.184 PRESSAVG: 8105000 -7.49524 -8.35988 3.13347 -8.3599 -1.36724 13.0448 3.13349 13.0449 -3.28718 GPRESSAVG: 8105000 -8.11721 -8.26046 3.23586 -8.46889 -1.28699 12.8708 3.1828 12.7719 -2.91818 TIMING: 8105000 CPU: 21076, 0.00258631/step Wall: 21076, 0.00258631/step, 1.36141 hours remaining, 212.066406 MB of memory in use. ENERGY: 8105000 621.5515 1750.2645 1749.1997 99.2109 -212663.7273 18243.3069 0.0000 0.0000 34654.5316 -155545.6622 300.5421 -190200.1938 -155457.1894 298.7024 -25.3612 9.4160 561195.9095 -4.0499 -4.1075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8105000 WRITING COORDINATES TO DCD FILE MD.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: 8106000 72.5522 86.0538 149.097 86.0531 -488.894 -153.182 149.097 -153.185 110.107 GPRESSURE: 8106000 93.0054 28.1648 185.478 88.3672 -437.304 -195.517 126.576 -116.574 135.999 PRESSAVG: 8106000 1.64834 -0.0134035 -0.507911 -0.0134225 -20.1053 13.3801 -0.507902 13.3801 12.1548 GPRESSAVG: 8106000 2.0764 0.142836 -0.319429 0.264504 -20.2347 13.0999 -0.478734 13.4652 11.7568 TIMING: 8106000 CPU: 21079, 0.00300215/step Wall: 21079, 0.00300215/step, 1.57947 hours remaining, 212.265625 MB of memory in use. ENERGY: 8106000 626.2647 1785.8051 1757.6480 102.8303 -212453.8673 18236.4477 0.0000 0.0000 34436.0024 -155508.8691 298.6469 -189944.8715 -155408.3995 298.7892 -102.0783 -69.4330 562138.2476 -2.1007 -2.1339 PRESSURE: 8107000 3.01169 120.514 -15.0153 120.515 275.174 18.5123 -15.0151 18.5137 111.753 GPRESSURE: 8107000 32.766 36.7742 1.74209 129.813 283.929 60.1314 -43.7279 22.2893 177.441 PRESSAVG: 8107000 25.0247 -7.63858 2.91556 -7.63853 -27.8648 27.7885 2.91557 27.7885 23.1962 GPRESSAVG: 8107000 24.9314 -7.97461 2.79543 -7.8572 -27.9147 28.3504 3.05273 27.3884 23.203 TIMING: 8107000 CPU: 21081.6, 0.00257254/step Wall: 21081.6, 0.00257254/step, 1.35273 hours remaining, 212.265625 MB of memory in use. ENERGY: 8107000 577.0209 1784.9747 1747.4856 111.0510 -212258.0690 18326.3734 0.0000 0.0000 34341.2941 -155369.8694 297.8255 -189711.1635 -155278.9002 299.0841 129.9794 164.7119 560487.5605 6.7854 6.7399 PRESSURE: 8108000 -364.935 55.118 -63.863 55.1181 -22.6082 134.794 -63.8627 134.796 -54.9246 GPRESSURE: 8108000 -286.413 27.1016 -143.554 161.87 13.2693 102.875 -36.3411 145.834 -66.7667 PRESSAVG: 8108000 -7.85974 -35.1167 28.0288 -35.1167 -46.7593 28.7124 28.0288 28.7123 35.1344 GPRESSAVG: 8108000 -8.07308 -35.137 28.0346 -34.4285 -46.7979 28.4063 27.9667 29.1041 35.2638 TIMING: 8108000 CPU: 21084.2, 0.00256398/step Wall: 21084.2, 0.00256398/step, 1.34752 hours remaining, 212.265625 MB of memory in use. ENERGY: 8108000 597.5955 1749.5713 1726.9327 100.6461 -212256.4260 18147.4767 0.0000 0.0000 34465.2237 -155468.9800 298.9003 -189934.2037 -155379.7469 298.9166 -147.4892 -113.3036 563608.6326 -6.4949 -6.5357 LDB: ============= START OF LOAD BALANCING ============== 21088.2 LDB: ============== END OF LOAD BALANCING =============== 21088.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21088.2 LDB: ============= START OF LOAD BALANCING ============== 21088.5 LDB: Largest compute 5841 load 0.023654 is 19.8% of average load 0.119210 LDB: Average compute 0.001348 is 1.1% of average load 0.119210 LDB: TIME 21088.5 LOAD: AVG 0.11921 MAX 0.167678 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 21088.5 LOAD: AVG 0.11921 MAX 0.167678 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 21088.5 LOAD: AVG 0.11921 MAX 0.167678 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: ============== END OF LOAD BALANCING =============== 21088.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21088.5 PRESSURE: 8109000 -65.6276 -6.96486 54.741 -6.96362 53.4075 1.00741 54.7407 1.00762 223.48 GPRESSURE: 8109000 -53.6029 21.4706 120.467 -47.4747 133.387 -10.7261 40.8949 18.8677 238.371 PRESSAVG: 8109000 -22.3989 -2.74401 34.9991 -2.74407 -6.48277 24.3767 34.9991 24.3767 12.1808 GPRESSAVG: 8109000 -22.4429 -2.8195 34.8852 -2.7853 -6.38121 24.4523 34.9503 24.5732 12.1299 TIMING: 8109000 CPU: 21086.8, 0.00258697/step Wall: 21086.8, 0.00258697/step, 1.35888 hours remaining, 212.640625 MB of memory in use. ENERGY: 8109000 612.4772 1753.6787 1772.2745 107.3121 -212354.3519 18358.0382 0.0000 0.0000 34423.0132 -155327.5580 298.5342 -189750.5712 -155229.6204 299.0916 70.4200 106.0518 561696.8489 -5.5670 -5.5647 PRESSURE: 8110000 -16.9923 16.3349 -89.4329 16.3339 -108.595 -278.588 -89.4329 -278.587 -199.727 GPRESSURE: 8110000 -3.3299 -77.3492 -85.0044 135.354 -93.4346 -230.032 -114.106 -256.031 -131.256 PRESSAVG: 8110000 -10.0232 7.54511 20.0018 7.54512 -25.8914 -2.13837 20.0017 -2.13836 31.3317 GPRESSAVG: 8110000 -9.90088 7.04515 20.6023 8.00679 -26.1561 -2.24843 19.1237 -2.24548 31.3538 TIMING: 8110000 CPU: 21089.3, 0.00257221/step Wall: 21089.3, 0.00257221/step, 1.35041 hours remaining, 212.843750 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: 8110000 573.4703 1785.6614 1754.5254 96.7190 -211962.0651 17910.4185 0.0000 0.0000 34401.9035 -155439.3672 298.3511 -189841.2707 -155351.1166 299.5635 -108.4382 -76.0068 560302.7778 -1.5276 -1.5677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8110000 WRITING COORDINATES TO DCD FILE MD.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 -353.213 -32.8559 130.401 -32.8565 -76.9106 11.0156 130.399 11.015 140.718 GPRESSURE: 8111000 -320.004 8.19605 103.006 -114.228 -4.9765 -27.5257 164.609 2.4305 137.513 PRESSAVG: 8111000 -9.11701 -6.17475 6.88507 -6.17476 -24.8137 18.5151 6.88502 18.515 12.9752 GPRESSAVG: 8111000 -9.20466 -5.48717 5.94745 -7.1963 -24.7226 18.2663 8.12438 18.6662 13.2564 TIMING: 8111000 CPU: 21092, 0.00271713/step Wall: 21092, 0.00271713/step, 1.42574 hours remaining, 212.843750 MB of memory in use. ENERGY: 8111000 628.2615 1737.8701 1748.5729 91.6759 -212535.6661 18330.8517 0.0000 0.0000 34572.2187 -155426.2153 299.8282 -189998.4340 -155339.5330 298.8305 -96.4687 -62.4892 562288.4095 -6.9852 -6.8903 PRESSURE: 8112000 -62.15 -104.871 106.967 -104.872 -33.9614 -63.3507 106.966 -63.3507 -11.7295 GPRESSURE: 8112000 -20.0104 -51.1994 131.591 -181.721 5.0718 -153.341 76.6867 -29.3648 12.6126 PRESSAVG: 8112000 -19.2953 -11.3354 29.0262 -11.3354 17.437 23.1241 29.0262 23.124 10.8984 GPRESSAVG: 8112000 -19.1696 -11.5402 29.3306 -11.0024 17.5954 22.9166 28.3549 23.0739 10.9007 TIMING: 8112000 CPU: 21094.6, 0.00257186/step Wall: 21094.6, 0.00257186/step, 1.3488 hours remaining, 212.843750 MB of memory in use. ENERGY: 8112000 619.8589 1760.5331 1734.1790 95.0286 -212497.1426 18187.2897 0.0000 0.0000 34343.2287 -155757.0244 297.8423 -190100.2532 -155655.9364 298.6778 -35.9470 -0.7753 561072.6909 3.0134 3.1088 LDB: ============= START OF LOAD BALANCING ============== 21098.6 LDB: ============== END OF LOAD BALANCING =============== 21098.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21098.7 LDB: ============= START OF LOAD BALANCING ============== 21098.9 LDB: Largest compute 5841 load 0.024882 is 20.9% of average load 0.119160 LDB: Average compute 0.001344 is 1.1% of average load 0.119160 LDB: TIME 21098.9 LOAD: AVG 0.11916 MAX 0.166173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.418 MB LDB: TIME 21098.9 LOAD: AVG 0.11916 MAX 0.166173 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 21098.9 LOAD: AVG 0.11916 MAX 0.166173 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21098.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21098.9 PRESSURE: 8113000 -169.698 -35.3254 89.4268 -35.3245 -149.318 -114.582 89.4271 -114.582 42.0838 GPRESSURE: 8113000 -154.787 6.0156 175.329 -60.0794 -86.9184 -74.8685 8.20394 -134.118 69.7315 PRESSAVG: 8113000 4.65883 -31.9407 -9.35779 -31.9407 -12.0406 5.66548 -9.35777 5.66549 8.12614 GPRESSAVG: 8113000 4.65078 -31.741 -9.14556 -31.9306 -12.1593 5.79214 -9.44745 5.31352 8.00646 TIMING: 8113000 CPU: 21097.2, 0.00257447/step Wall: 21097.2, 0.00257447/step, 1.34945 hours remaining, 210.648438 MB of memory in use. ENERGY: 8113000 628.9147 1778.6180 1735.8867 105.7219 -212384.3683 18152.0510 0.0000 0.0000 34405.5553 -155577.6207 298.3828 -189983.1760 -155483.5238 298.2901 -92.3108 -57.3247 563127.6757 0.2481 0.1660 PRESSURE: 8114000 130.955 -53.3469 38.8558 -53.3464 -23.3223 45.5791 38.8564 45.5775 2.44701 GPRESSURE: 8114000 166.749 -36.1672 128.386 1.5135 45.8789 21.2539 23.2419 -13.8518 1.62802 PRESSAVG: 8114000 14.2765 -12.7898 -28.31 -12.7898 -14.689 -25.5006 -28.31 -25.5006 4.1797 GPRESSAVG: 8114000 14.5115 -13.0729 -28.4224 -12.3804 -14.7325 -25.752 -27.7582 -24.9607 3.93688 TIMING: 8114000 CPU: 21099.8, 0.00257319/step Wall: 21099.8, 0.00257319/step, 1.34807 hours remaining, 210.847656 MB of memory in use. ENERGY: 8114000 577.0107 1724.6062 1727.9633 95.1483 -212402.9573 18215.1807 0.0000 0.0000 34315.0502 -155747.9980 297.5979 -190063.0482 -155661.6919 297.8618 36.6934 71.4188 559995.3454 1.2557 1.2386 WRITING VELOCITIES TO RESTART FILE AT STEP 8115000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8115000 WRITING COORDINATES TO RESTART FILE AT STEP 8115000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8115000 -56.3855 -58.0178 -24.6411 -58.0185 -214.709 125.697 -24.6411 125.698 -68.0271 GPRESSURE: 8115000 -10.2592 -79.1061 -16.2779 -109.17 -145.819 161.318 -24.9309 148.194 -70.0399 PRESSAVG: 8115000 19.2098 25.457 22.4231 25.4569 -33.7907 -13.4939 22.4231 -13.4939 18.465 GPRESSAVG: 8115000 18.986 25.7126 22.5684 24.8113 -33.7408 -13.3977 21.7873 -13.666 18.6379 TIMING: 8115000 CPU: 21102.3, 0.002585/step Wall: 21102.3, 0.002585/step, 1.35353 hours remaining, 210.976562 MB of memory in use. ENERGY: 8115000 593.0002 1788.6381 1751.8211 110.4229 -212358.3293 18082.9423 0.0000 0.0000 34444.1358 -155587.3690 298.7174 -190031.5048 -155489.5223 298.5263 -113.0404 -75.3727 561466.2664 1.2947 1.2944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8115000 PRESSURE: 8116000 -45.0683 -53.4537 2.0826 -53.4528 -177.762 16.2824 2.08401 16.2838 18.8248 GPRESSURE: 8116000 -14.1802 -35.0286 63.3248 -39.527 -76.3757 57.4994 -31.5123 -12.8011 -12.9495 PRESSAVG: 8116000 -22.961 -30.6806 25.5941 -30.6806 16.9896 -20.3948 25.5942 -20.3948 10.0686 GPRESSAVG: 8116000 -22.6211 -30.7241 25.1931 -30.5445 17.0726 -20.3444 26.2021 -20.6292 9.71444 TIMING: 8116000 CPU: 21104.9, 0.00257188/step Wall: 21104.9, 0.00257188/step, 1.34595 hours remaining, 210.976562 MB of memory in use. ENERGY: 8116000 585.3064 1736.6975 1754.5222 108.8883 -211844.2613 18054.8514 0.0000 0.0000 34544.3806 -155059.6149 299.5868 -189603.9955 -154969.0084 298.9981 -68.0018 -34.5018 561254.9530 1.3657 1.3887 LDB: ============= START OF LOAD BALANCING ============== 21109 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21109 LDB: =============== DONE WITH MIGRATION ================ 21109 LDB: ============= START OF LOAD BALANCING ============== 21109.2 LDB: Largest compute 5841 load 0.023538 is 19.7% of average load 0.119273 LDB: Average compute 0.001336 is 1.1% of average load 0.119273 LDB: TIME 21109.2 LOAD: AVG 0.119273 MAX 0.165219 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.441 MB LDB: TIME 21109.2 LOAD: AVG 0.119273 MAX 0.165219 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.641 MB LDB: TIME 21109.2 LOAD: AVG 0.119273 MAX 0.165219 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.641 MB LDB: ============== END OF LOAD BALANCING =============== 21109.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21109.2 PRESSURE: 8117000 -3.2112 -96.5063 35.5755 -96.5077 221.073 173.39 35.5764 173.39 -66.1663 GPRESSURE: 8117000 -3.17051 -69.2429 40.3961 -56.9289 222.569 196.031 97.7434 189.834 45.3329 PRESSAVG: 8117000 10.6083 -8.20193 -10.0862 -8.202 -29.9651 -1.7249 -10.0861 -1.72491 14.4314 GPRESSAVG: 8117000 10.4152 -8.88602 -10.1324 -7.80333 -29.8827 -1.88456 -10.4772 -1.45364 14.8211 TIMING: 8117000 CPU: 21107.5, 0.00258434/step Wall: 21107.5, 0.00258434/step, 1.35175 hours remaining, 212.066406 MB of memory in use. ENERGY: 8117000 594.9244 1702.5294 1758.8116 91.3803 -211793.1276 18258.1278 0.0000 0.0000 34548.9418 -154838.4123 299.6263 -189387.3541 -154743.8901 300.9671 50.5652 88.2440 562704.9437 -1.6418 -1.5488 PRESSURE: 8118000 47.0394 -140.251 42.0823 -140.251 -196.485 7.11235 42.0825 7.11231 135.834 GPRESSURE: 8118000 124.513 -187.399 64.1838 -145.914 -193.202 74 116.972 -46.5144 157.807 PRESSAVG: 8118000 -1.97352 -7.39388 -3.9033 -7.39387 -20.7338 24.4461 -3.90328 24.4461 20.2918 GPRESSAVG: 8118000 -1.99204 -6.94705 -3.69231 -7.68364 -20.86 24.9625 -3.82365 23.8111 20.4786 TIMING: 8118000 CPU: 21110.1, 0.00257456/step Wall: 21110.1, 0.00257456/step, 1.34592 hours remaining, 212.066406 MB of memory in use. ENERGY: 8118000 609.6876 1798.9168 1741.7718 92.6846 -212515.0448 18351.2863 0.0000 0.0000 34689.8622 -155230.8355 300.8485 -189920.6977 -155142.4335 300.2903 -4.5370 29.7060 562113.9613 -0.8052 -0.7911 PRESSURE: 8119000 180.194 -65.7226 -18.8432 -65.7224 -17.7588 3.59915 -18.8428 3.5988 -117.045 GPRESSURE: 8119000 214.255 -66.9001 -26.4604 -81.9691 56.1996 -76.846 70.7972 -2.64098 -112.52 PRESSAVG: 8119000 25.2135 -15.1694 1.56072 -15.1694 -46.6405 12.2107 1.56071 12.2106 40.2188 GPRESSAVG: 8119000 25.08 -15.0539 1.65126 -15.6044 -46.5295 11.6511 1.14428 12.5108 39.9282 TIMING: 8119000 CPU: 21112.6, 0.00256782/step Wall: 21112.6, 0.00256782/step, 1.34169 hours remaining, 212.066406 MB of memory in use. ENERGY: 8119000 619.0436 1753.2753 1734.9185 112.2887 -212520.7657 18330.8330 0.0000 0.0000 34488.7037 -155481.7030 299.1039 -189970.4067 -155394.6691 299.2594 15.1302 52.6450 561994.6666 6.2640 6.1596 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8120000 WRITING COORDINATES TO RESTART FILE AT STEP 8120000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8120000 99.563 62.8334 54.3742 62.8333 56.4877 23.1709 54.3731 23.1712 26.2115 GPRESSURE: 8120000 126.433 3.18722 6.13236 152.363 134.155 22.11 38.8041 -45.0035 18.5543 PRESSAVG: 8120000 7.11873 8.75511 6.39484 8.75515 30.5162 -29.2467 6.39482 -29.2467 -26.7401 GPRESSAVG: 8120000 7.15814 8.70403 6.74901 8.83246 30.7692 -29.2011 6.64104 -29.13 -26.9134 TIMING: 8120000 CPU: 21115.2, 0.00257964/step Wall: 21115.2, 0.00257964/step, 1.34715 hours remaining, 212.066406 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: 8120000 632.5464 1806.9933 1738.0122 104.4734 -212738.2918 18435.1768 0.0000 0.0000 34563.9075 -155457.1822 299.7561 -190021.0897 -155371.9031 299.2462 60.7541 93.0474 561739.6001 3.6316 3.6713 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 ============== 21119.3 LDB: ============== END OF LOAD BALANCING =============== 21119.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21119.3 LDB: ============= START OF LOAD BALANCING ============== 21119.5 LDB: Largest compute 5841 load 0.024068 is 20.2% of average load 0.119165 LDB: Average compute 0.001330 is 1.1% of average load 0.119165 LDB: TIME 21119.5 LOAD: AVG 0.119165 MAX 0.170136 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.902 MB LDB: TIME 21119.5 LOAD: AVG 0.119165 MAX 0.170136 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: TIME 21119.5 LOAD: AVG 0.119165 MAX 0.170136 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.902 MB LDB: ============== END OF LOAD BALANCING =============== 21119.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21119.5 PRESSURE: 8121000 -67.8019 -85.0085 24.5733 -85.0077 -141.231 72.0309 24.5735 72.0299 -186.26 GPRESSURE: 8121000 -70.3627 -56.6445 34.9965 -100.324 -85.6511 -6.24996 84.6453 155.555 -142.409 PRESSAVG: 8121000 1.88063 -15.5426 -13.986 -15.5426 13.9119 5.10632 -13.986 5.10631 -8.29198 GPRESSAVG: 8121000 1.55278 -15.5837 -14.1568 -15.9295 13.6664 5.03395 -13.9597 5.11654 -7.77081 TIMING: 8121000 CPU: 21117.8, 0.00258868/step Wall: 21117.8, 0.00258868/step, 1.35115 hours remaining, 211.808594 MB of memory in use. ENERGY: 8121000 614.7215 1771.7803 1759.4004 96.7345 -212034.3486 18016.7841 0.0000 0.0000 34198.4718 -155576.4561 296.5869 -189774.9278 -155481.6017 298.6414 -131.7645 -99.4742 561546.2515 2.5002 2.4828 PRESSURE: 8122000 -4.54545 -112.549 9.37235 -112.549 70.3667 14.0953 9.37137 14.0966 -163.644 GPRESSURE: 8122000 16.5356 -199.072 20.1791 -106.407 65.4873 38.1431 55.0007 -30.885 -70.7261 PRESSAVG: 8122000 1.42583 26.4202 3.03707 26.4202 -13.4442 -15.8543 3.03705 -15.8543 16.4149 GPRESSAVG: 8122000 1.66073 26.3718 3.50339 26.6505 -13.4132 -15.462 2.66145 -15.9787 16.1247 TIMING: 8122000 CPU: 21120.4, 0.00258232/step Wall: 21120.4, 0.00258232/step, 1.34711 hours remaining, 212.011719 MB of memory in use. ENERGY: 8122000 596.6625 1779.5819 1735.6816 104.0388 -212580.9134 18357.9464 0.0000 0.0000 34358.4393 -155648.5629 297.9742 -190007.0022 -155559.1995 297.8677 -32.6076 3.7656 562521.4559 1.4655 1.4574 PRESSURE: 8123000 -25.7828 -124.207 -51.3769 -124.206 28.2126 -126.943 -51.3774 -126.942 -234.552 GPRESSURE: 8123000 -63.8747 -183.75 -85.4744 -88.3301 74.5271 -96.2234 -59.48 -109.899 -144.714 PRESSAVG: 8123000 5.70738 -34.2301 12.9313 -34.23 -20.4239 26.157 12.9313 26.157 4.15331 GPRESSAVG: 8123000 5.56218 -34.0929 12.5851 -34.4349 -20.4136 25.5385 13.1473 26.4647 4.28448 TIMING: 8123000 CPU: 21123, 0.00256976/step Wall: 21123, 0.00256976/step, 1.33985 hours remaining, 212.011719 MB of memory in use. ENERGY: 8123000 637.1587 1845.9239 1745.2237 101.5471 -212307.7168 18108.1741 0.0000 0.0000 34287.6015 -155582.0879 297.3599 -189869.6894 -155490.5220 298.2146 -77.3741 -44.6871 561426.2915 -3.5211 -3.5223 PRESSURE: 8124000 132.534 34.4501 122.332 34.4491 85.9317 151.737 122.331 151.738 79.3474 GPRESSURE: 8124000 105.636 11.3423 123.422 87.0318 145.946 141.06 59.8345 166.173 129.297 PRESSAVG: 8124000 -1.65539 -21.3726 -32.2112 -21.3726 32.2561 1.92279 -32.2112 1.9228 -14.826 GPRESSAVG: 8124000 -1.62028 -21.5734 -32.0113 -20.9106 32.071 2.41165 -32.488 1.52477 -14.9034 TIMING: 8124000 CPU: 21125.5, 0.00256924/step Wall: 21125.5, 0.00256924/step, 1.33886 hours remaining, 212.011719 MB of memory in use. ENERGY: 8124000 616.8230 1799.0684 1750.8835 89.0788 -212795.8963 18522.5730 0.0000 0.0000 34586.7468 -155430.7229 299.9542 -190017.4696 -155339.7446 299.1728 99.2710 126.9597 561053.7638 5.2582 5.1824 LDB: ============= START OF LOAD BALANCING ============== 21129.6 LDB: ============== END OF LOAD BALANCING =============== 21129.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21129.6 LDB: ============= START OF LOAD BALANCING ============== 21129.8 LDB: Largest compute 5841 load 0.025064 is 21.0% of average load 0.119164 LDB: Average compute 0.001338 is 1.1% of average load 0.119164 LDB: TIME 21129.8 LOAD: AVG 0.119164 MAX 0.166546 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 21129.8 LOAD: AVG 0.119164 MAX 0.166546 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 21129.8 LOAD: AVG 0.119164 MAX 0.166546 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: ============== END OF LOAD BALANCING =============== 21129.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21129.8 PRESSURE: 8125000 -210.943 13.617 37.5082 13.617 -158.099 -115.471 37.5076 -115.472 -62.6629 GPRESSURE: 8125000 -173.247 106.068 -12.9235 -161.896 -93.1854 -212.498 -20.6428 -58.1204 -62.9953 PRESSAVG: 8125000 11.8914 -5.60803 -1.01804 -5.60807 -3.74369 -6.28709 -1.01805 -6.28714 -2.53826 GPRESSAVG: 8125000 11.9088 -5.12863 -1.24061 -5.95843 -3.98407 -6.35208 -0.915338 -6.32123 -2.52319 TIMING: 8125000 CPU: 21128.1, 0.00259345/step Wall: 21128.1, 0.00259345/step, 1.35075 hours remaining, 212.835938 MB of memory in use. ENERGY: 8125000 614.6177 1823.9597 1744.7867 98.9235 -212450.1161 18154.7515 0.0000 0.0000 34474.8933 -155538.1837 298.9842 -190013.0770 -155447.9443 299.2095 -143.9016 -109.8092 561025.7377 1.8698 1.8005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8125000 WRITING COORDINATES TO DCD FILE MD.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 -210.699 -55.7049 136.708 -55.7046 -147.411 -70.3714 136.709 -70.3718 18.6421 GPRESSURE: 8126000 -187.054 -133.048 162.036 -23.7495 -82.2068 -30.1869 97.403 -68.77 28.5466 PRESSAVG: 8126000 -38.8987 15.1696 26.4915 15.1696 9.27927 19.9393 26.4915 19.9393 35.384 GPRESSAVG: 8126000 -38.9035 14.8218 26.753 15.3229 9.32644 20.4014 26.3804 20.012 35.2162 TIMING: 8126000 CPU: 21130.8, 0.00265798/step Wall: 21130.8, 0.00265798/step, 1.38363 hours remaining, 213.039062 MB of memory in use. ENERGY: 8126000 612.2486 1786.9167 1753.9783 90.7412 -212306.4079 18096.7160 0.0000 0.0000 34596.3920 -155369.4152 300.0379 -189965.8071 -155273.3024 299.3761 -113.1558 -80.2381 561280.2795 1.9215 1.8797 PRESSURE: 8127000 10.0922 121.146 9.23191 121.147 -60.2141 -90.0104 9.2329 -90.0116 53.5665 GPRESSURE: 8127000 81.7267 110.883 -67.7886 47.5722 -17.872 -15.4208 -2.67533 -97.1044 48.2937 PRESSAVG: 8127000 -16.0852 -5.12238 -5.41638 -5.12238 13.173 13.7069 -5.41638 13.707 26.5343 GPRESSAVG: 8127000 -15.9774 -5.07593 -5.5251 -5.11676 13.1449 13.2553 -5.53208 14.1698 26.5652 TIMING: 8127000 CPU: 21133.4, 0.00256255/step Wall: 21133.4, 0.00256255/step, 1.33324 hours remaining, 213.039062 MB of memory in use. ENERGY: 8127000 594.7943 1804.4130 1714.1802 91.6015 -212344.4806 18283.3833 0.0000 0.0000 34233.3429 -155622.7654 296.8893 -189856.1083 -155532.7033 298.8688 1.1482 37.3828 561617.7870 7.8740 7.9109 PRESSURE: 8128000 48.8057 51.9572 103.095 51.957 -60.8966 55.2899 103.095 55.2912 83.1618 GPRESSURE: 8128000 116.993 69.1994 133.592 79.5746 -28.9173 126.863 98.5921 8.40421 56.6723 PRESSAVG: 8128000 -0.719082 -11.7465 -5.04987 -11.7465 2.47991 9.96157 -5.04985 9.96164 4.02178 GPRESSAVG: 8128000 -0.807875 -12.2203 -5.24802 -11.6585 2.40271 10.5702 -4.73342 9.76313 4.18804 TIMING: 8128000 CPU: 21135.9, 0.00256904/step Wall: 21135.9, 0.00256904/step, 1.3359 hours remaining, 213.039062 MB of memory in use. ENERGY: 8128000 583.5873 1800.4405 1759.4882 96.8071 -212734.6839 18487.5285 0.0000 0.0000 34394.3100 -155612.5223 298.2853 -190006.8323 -155514.4194 298.1232 23.6903 48.2494 563356.0361 1.9275 1.9276 LDB: ============= START OF LOAD BALANCING ============== 21140 LDB: ============== END OF LOAD BALANCING =============== 21140 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21140 LDB: ============= START OF LOAD BALANCING ============== 21140.2 LDB: Largest compute 5841 load 0.025741 is 21.6% of average load 0.119113 LDB: Average compute 0.001340 is 1.1% of average load 0.119113 LDB: TIME 21140.2 LOAD: AVG 0.119113 MAX 0.16603 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.84 MB LDB: TIME 21140.2 LOAD: AVG 0.119113 MAX 0.16603 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.91 MB LDB: TIME 21140.2 LOAD: AVG 0.119113 MAX 0.16603 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21140.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21140.2 PRESSURE: 8129000 280.74 -21.0622 -5.47869 -21.0622 -46.7284 37.8168 -5.47842 37.8167 -161.245 GPRESSURE: 8129000 330.643 -72.5847 32.4331 -65.5895 -32.6068 56.6979 -68.3393 -36.3012 -126.888 PRESSAVG: 8129000 -0.781396 27.082 7.76564 27.0821 7.54407 -13.8591 7.76564 -13.8591 -2.41609 GPRESSAVG: 8129000 -0.613256 27.3884 8.15502 26.8037 7.62958 -14.0561 7.12932 -14.2823 -2.57375 TIMING: 8129000 CPU: 21138.5, 0.00258472/step Wall: 21138.5, 0.00258472/step, 1.34334 hours remaining, 211.296875 MB of memory in use. ENERGY: 8129000 650.7523 1764.2125 1701.8977 94.5274 -212997.6200 18501.3739 0.0000 0.0000 34292.2977 -155992.5585 297.4006 -190284.8562 -155895.7118 298.2420 24.2557 57.0493 559525.9259 1.4489 1.4809 PRESSURE: 8130000 -117.768 37.5198 142.865 37.5186 -44.0252 -244.803 142.865 -244.803 152.51 GPRESSURE: 8130000 -110.16 65.7498 230.335 8.09105 -2.94923 -289.793 60.3754 -324.313 194.09 PRESSAVG: 8130000 -6.25179 -7.61307 44.7574 -7.61307 -2.41879 -17.4926 44.7575 -17.4927 2.09966 GPRESSAVG: 8130000 -6.31956 -7.66159 44.9318 -7.41465 -2.40373 -17.9534 45.1512 -16.9457 2.29076 TIMING: 8130000 CPU: 21141.1, 0.00258046/step Wall: 21141.1, 0.00258046/step, 1.34041 hours remaining, 211.296875 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: 8130000 573.0694 1788.5036 1742.6772 97.4262 -212719.4521 18368.1389 0.0000 0.0000 34373.5703 -155776.0665 298.1054 -190149.6368 -155677.8534 297.7577 -3.0943 26.9936 561184.4141 -2.1903 -2.1442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8130000 WRITING COORDINATES TO DCD FILE MD.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 -208.003 1.89396 60.6447 1.89545 -58.644 -116.071 60.6449 -116.07 -137.619 GPRESSURE: 8131000 -211.867 26.9026 38.7386 102.201 -14.6236 -65.361 -8.23992 -67.1388 -78.5376 PRESSAVG: 8131000 36.4792 -19.487 9.77069 -19.4869 -34.677 -16.0003 9.77067 -16.0002 9.27938 GPRESSAVG: 8131000 36.4303 -19.3843 9.7779 -19.5607 -34.5123 -15.5865 9.7316 -16.0383 9.48284 TIMING: 8131000 CPU: 21143.7, 0.00260917/step Wall: 21143.7, 0.00260917/step, 1.35459 hours remaining, 211.296875 MB of memory in use. ENERGY: 8131000 617.9318 1774.4552 1727.7168 91.1383 -212480.3201 18126.6137 0.0000 0.0000 34589.9372 -155552.5271 299.9819 -190142.4643 -155455.2428 298.5018 -134.7551 -101.6760 561100.7709 3.6938 3.8003 PRESSURE: 8132000 67.1942 175.685 -13.856 175.685 143.14 102.776 -13.8558 102.777 304.957 GPRESSURE: 8132000 143.008 181.951 45.498 172.207 116.347 96.9297 -37.8736 161.642 348.364 PRESSAVG: 8132000 -21.0826 25.0635 2.60147 25.0635 8.12784 -10.3073 2.60149 -10.3073 25.4684 GPRESSAVG: 8132000 -20.9757 25.2126 2.78771 25.0408 7.89936 -10.3283 2.56536 -10.3467 25.4642 TIMING: 8132000 CPU: 21146.3, 0.00257305/step Wall: 21146.3, 0.00257305/step, 1.33513 hours remaining, 211.296875 MB of memory in use. ENERGY: 8132000 580.8008 1780.6219 1729.8500 91.3730 -212645.4872 18596.2436 0.0000 0.0000 34410.9710 -155455.6267 298.4298 -189866.5977 -155366.7601 299.0083 171.7638 202.5731 561807.7110 4.1712 4.1293 LDB: ============= START OF LOAD BALANCING ============== 21150.3 LDB: ============== END OF LOAD BALANCING =============== 21150.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21150.3 LDB: ============= START OF LOAD BALANCING ============== 21150.6 LDB: Largest compute 5841 load 0.026460 is 22.2% of average load 0.119170 LDB: Average compute 0.001343 is 1.1% of average load 0.119170 LDB: TIME 21150.6 LOAD: AVG 0.11917 MAX 0.165659 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.578 MB LDB: TIME 21150.6 LOAD: AVG 0.11917 MAX 0.165659 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.656 MB LDB: TIME 21150.6 LOAD: AVG 0.11917 MAX 0.165659 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.656 MB LDB: ============== END OF LOAD BALANCING =============== 21150.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21150.6 PRESSURE: 8133000 -146.263 -17.2013 -52.4963 -17.2003 -18.6416 53.2831 -52.4964 53.2849 -18.6208 GPRESSURE: 8133000 -129.099 -36.8146 -112.273 16.8833 -15.5393 104.396 16.0937 36.2232 50.6257 PRESSAVG: 8133000 -12.2296 -10.173 -1.41059 -10.173 21.5862 -13.0855 -1.41056 -13.0856 3.19451 GPRESSAVG: 8133000 -12.2706 -10.0952 -1.6509 -9.88899 21.4702 -12.8578 -1.29985 -13.0685 3.30837 TIMING: 8133000 CPU: 21148.9, 0.00258406/step Wall: 21148.9, 0.00258406/step, 1.34012 hours remaining, 211.351562 MB of memory in use. ENERGY: 8133000 623.8593 1808.4519 1737.2375 96.2397 -212597.4065 18178.3600 0.0000 0.0000 34665.0079 -155488.2502 300.6329 -190153.2581 -155396.8516 298.9803 -61.1752 -31.3376 560008.8808 4.1837 4.1693 PRESSURE: 8134000 -284.107 44.7203 -118.747 44.7194 -230.677 -97.8998 -118.746 -97.899 23.4897 GPRESSURE: 8134000 -260.2 -6.92185 -102.363 26.1751 -172.624 -59.1622 -110.747 -85.2253 34.4863 PRESSAVG: 8134000 9.02221 0.713938 -3.06732 0.713952 -0.956314 -15.0691 -3.06733 -15.0691 0.0820236 GPRESSAVG: 8134000 8.74678 0.864451 -2.61884 0.662381 -0.86181 -15.6203 -3.18017 -14.9164 -0.037374 TIMING: 8134000 CPU: 21151.4, 0.00257191/step Wall: 21151.4, 0.00257191/step, 1.33311 hours remaining, 211.351562 MB of memory in use. ENERGY: 8134000 584.6578 1811.8730 1741.7978 97.9428 -212163.0699 18035.5604 0.0000 0.0000 34377.6914 -155513.5466 298.1412 -189891.2381 -155428.4645 298.9853 -163.7648 -132.7794 563255.0573 2.7160 2.6159 PRESSURE: 8135000 -39.0348 253.768 -82.3559 253.769 -106.015 26.0689 -82.3547 26.0699 81.7036 GPRESSURE: 8135000 -22.6797 304.219 -46.0393 280.981 -32.0882 46.7984 -37.9149 -15.5844 77.6178 PRESSAVG: 8135000 -25.9905 -1.5043 -27.6815 -1.50428 8.14145 27.9718 -27.6815 27.9718 24.0402 GPRESSAVG: 8135000 -25.9622 -1.75839 -27.9254 -1.49738 8.30434 28.202 -27.6674 27.8416 23.772 TIMING: 8135000 CPU: 21154, 0.00257003/step Wall: 21154, 0.00257003/step, 1.33142 hours remaining, 211.351562 MB of memory in use. ENERGY: 8135000 630.1675 1759.8761 1797.4030 107.6496 -212885.6627 18416.7644 0.0000 0.0000 34629.9470 -155543.8551 300.3289 -190173.8021 -155445.2031 298.7070 -21.1155 7.6166 560564.5126 2.0637 2.0380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8135000 WRITING COORDINATES TO DCD FILE MD.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: 8136000 -32.3067 7.55406 12.76 7.55376 -136.804 -63.168 12.76 -63.1668 -230.422 GPRESSURE: 8136000 13.1954 62.9915 -13.169 79.3716 -106.005 -117.806 11.3921 -1.44586 -209.322 PRESSAVG: 8136000 -1.10371 -3.16795 -14.5115 -3.16798 14.4368 -32.3729 -14.5115 -32.373 -22.9745 GPRESSAVG: 8136000 -1.15278 -3.14761 -14.5653 -3.57481 14.4029 -32.5566 -14.6429 -32.4094 -22.7293 TIMING: 8136000 CPU: 21156.6, 0.00257721/step Wall: 21156.6, 0.00257721/step, 1.33442 hours remaining, 211.351562 MB of memory in use. ENERGY: 8136000 647.9634 1822.1188 1705.8084 97.9224 -212602.2365 18287.5031 0.0000 0.0000 34536.6059 -155504.3145 299.5194 -190040.9204 -155416.1840 298.7300 -133.1777 -100.7107 562307.2982 -3.2138 -3.1598 LDB: ============= START OF LOAD BALANCING ============== 21160.6 LDB: ============== END OF LOAD BALANCING =============== 21160.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21160.6 LDB: ============= START OF LOAD BALANCING ============== 21160.9 LDB: Largest compute 5841 load 0.024103 is 20.2% of average load 0.119197 LDB: Average compute 0.001329 is 1.1% of average load 0.119197 LDB: TIME 21160.9 LOAD: AVG 0.119197 MAX 0.164322 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.414 MB LDB: TIME 21160.9 LOAD: AVG 0.119197 MAX 0.164322 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.488 MB LDB: TIME 21160.9 LOAD: AVG 0.119197 MAX 0.164322 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21160.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21160.9 PRESSURE: 8137000 -44.2686 34.2996 -101.588 34.2994 -264.585 23.8191 -101.589 23.8187 -5.68837 GPRESSURE: 8137000 -14.6812 -24.6115 -195.843 30.5436 -248.711 -18.1331 7.17574 6.78919 54.393 PRESSAVG: 8137000 34.6131 -13.8303 31.6427 -13.8304 -0.27772 -8.20261 31.6428 -8.20262 -9.28506 GPRESSAVG: 8137000 34.4982 -13.7008 31.7699 -13.5339 -0.294028 -8.11649 31.7084 -8.4119 -9.02231 TIMING: 8137000 CPU: 21159.1, 0.00257962/step Wall: 21159.1, 0.00257962/step, 1.33495 hours remaining, 210.273438 MB of memory in use. ENERGY: 8137000 597.5923 1842.3724 1744.1366 102.3696 -212601.0616 18213.2430 0.0000 0.0000 34736.0349 -155365.3128 301.2489 -190101.3477 -155266.2437 299.6395 -104.8475 -69.6664 560767.7346 8.3501 8.3940 PRESSURE: 8138000 101.379 -33.7812 6.29922 -33.7805 -115.922 -70.4724 6.2991 -70.4719 -184.905 GPRESSURE: 8138000 87.0791 52.8765 28.2163 -115.906 -66.6176 -58.466 -5.86461 -40.5624 -118.294 PRESSAVG: 8138000 3.60252 7.84893 29.964 7.84899 6.66309 -20.8133 29.964 -20.8133 -20.1092 GPRESSAVG: 8138000 3.80646 7.87832 29.7847 8.03776 6.64321 -21.016 29.8843 -20.6357 -20.2784 TIMING: 8138000 CPU: 21161.7, 0.00257154/step Wall: 21161.7, 0.00257154/step, 1.33006 hours remaining, 210.273438 MB of memory in use. ENERGY: 8138000 661.6754 1790.3989 1741.0493 95.0583 -212444.7739 18356.1787 0.0000 0.0000 34213.4375 -155586.9759 296.7167 -189800.4134 -155502.1157 298.4308 -66.4823 -32.6107 563626.9311 -3.2812 -3.2762 PRESSURE: 8139000 -340.598 -43.1354 143.197 -43.1354 -104.851 112.875 143.197 112.876 -354.091 GPRESSURE: 8139000 -339.975 -36.6463 140.148 -50.4747 -96.8359 125.543 183.296 116.101 -267.934 PRESSAVG: 8139000 -18.0417 -21.9052 26.0721 -21.9052 19.1444 -40.1982 26.0721 -40.1982 12.0391 GPRESSAVG: 8139000 -17.9114 -22.1661 25.8766 -21.9447 19.1907 -39.8347 26.036 -40.6347 11.9643 TIMING: 8139000 CPU: 21164.3, 0.00256947/step Wall: 21164.3, 0.00256947/step, 1.32827 hours remaining, 210.273438 MB of memory in use. ENERGY: 8139000 589.4070 1830.6445 1731.3115 101.8391 -211944.2668 17724.7882 0.0000 0.0000 34382.2273 -155584.0491 298.1805 -189966.2764 -155489.4254 298.8041 -266.5133 -234.9152 562021.5767 4.3806 4.4145 PRESSURE: 8140000 370.474 19.6197 72.5164 19.6212 148.644 13.999 72.5167 14 143.331 GPRESSURE: 8140000 419.078 -23.9893 35.7685 79.9796 130.123 90.4412 21.4221 1.6164 193.259 PRESSAVG: 8140000 13.0343 -37.2514 8.72232 -37.2514 -15.5671 -22.5711 8.72236 -22.5711 14.3414 GPRESSAVG: 8140000 13.079 -37.1576 8.78297 -37.279 -15.7768 -22.7219 8.63024 -22.0818 14.3551 TIMING: 8140000 CPU: 21166.9, 0.00258621/step Wall: 21166.9, 0.00258621/step, 1.33621 hours remaining, 210.273438 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: 8140000 607.2737 1812.4254 1739.9048 94.0787 -213142.1383 18670.5608 0.0000 0.0000 34442.2738 -155775.6211 298.7013 -190217.8949 -155686.6164 297.9990 220.8165 247.4869 560679.5334 3.9362 3.8857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8140000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8140000 WRITING COORDINATES TO RESTART FILE AT STEP 8140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21171.1 LDB: ============== END OF LOAD BALANCING =============== 21171.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21171.1 LDB: ============= START OF LOAD BALANCING ============== 21171.3 LDB: Largest compute 5841 load 0.025520 is 21.4% of average load 0.119230 LDB: Average compute 0.001336 is 1.1% of average load 0.119230 LDB: TIME 21171.3 LOAD: AVG 0.11923 MAX 0.168641 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 21171.3 LOAD: AVG 0.11923 MAX 0.168641 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 21171.3 LOAD: AVG 0.11923 MAX 0.168641 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 21171.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21171.3 PRESSURE: 8141000 -200.231 207.491 -16.0699 207.49 76.6665 -147.602 -16.0696 -147.602 -2.95173 GPRESSURE: 8141000 -182.379 96.9028 -98.6996 183.079 135.871 -33.89 7.52902 -257.828 12.2206 PRESSAVG: 8141000 25.3287 6.46034 11.7329 6.46034 -24.4613 -27.0884 11.7329 -27.0884 1.10503 GPRESSAVG: 8141000 25.4757 6.17483 11.9883 6.66594 -24.4834 -27.3741 11.5079 -27.6782 0.991295 TIMING: 8141000 CPU: 21169.6, 0.00274544/step Wall: 21169.6, 0.00274544/step, 1.41771 hours remaining, 211.042969 MB of memory in use. ENERGY: 8141000 650.1177 1789.3184 1719.1645 104.3197 -212548.7824 18207.4159 0.0000 0.0000 34530.3411 -155548.1053 299.4650 -190078.4464 -155452.5765 298.7788 -42.1721 -11.4291 560160.6787 0.6575 0.6612 PRESSURE: 8142000 52.6118 127.119 42.806 127.12 -127.93 199.529 42.8057 199.529 98.4205 GPRESSURE: 8142000 92.1828 195.553 90.8376 99.8164 -93.1836 114.387 35.034 102.587 132.419 PRESSAVG: 8142000 -12.6829 13.6197 1.09577 13.6198 28.0692 -18.6929 1.0958 -18.6929 -20.9092 GPRESSAVG: 8142000 -13.045 13.6934 0.97684 13.6678 28.437 -18.8566 1.46363 -18.3251 -20.9554 TIMING: 8142000 CPU: 21172.2, 0.00256676/step Wall: 21172.2, 0.00256676/step, 1.32474 hours remaining, 211.042969 MB of memory in use. ENERGY: 8142000 589.8562 1767.8277 1751.2555 93.9278 -212227.7925 18173.4572 0.0000 0.0000 34625.4809 -155225.9872 300.2901 -189851.4681 -155132.5187 299.6025 7.7007 43.8062 561761.9978 -1.8410 -1.8545 PRESSURE: 8143000 -247.162 124.745 -115.573 124.744 -101.387 129.475 -115.571 129.475 -118.126 GPRESSURE: 8143000 -217.254 150.382 -145.669 94.1728 -73.0018 59.6411 -128.715 172.21 -68.2711 PRESSAVG: 8143000 5.50685 -29.1464 22.2066 -29.1464 39.5141 -12.7455 22.2067 -12.7455 -42.9191 GPRESSAVG: 8143000 5.87661 -28.7432 22.2052 -29.2177 39.3106 -12.2503 21.8975 -13.1537 -42.7857 TIMING: 8143000 CPU: 21174.8, 0.00257347/step Wall: 21174.8, 0.00257347/step, 1.32748 hours remaining, 211.042969 MB of memory in use. ENERGY: 8143000 633.8012 1824.2949 1746.2505 103.0403 -212117.7853 17992.5851 0.0000 0.0000 34552.2454 -155265.5678 299.6550 -189817.8132 -155174.6243 299.1299 -155.5584 -119.5091 563656.4510 0.7006 0.8005 PRESSURE: 8144000 -167.265 -60.2231 53.5643 -60.2232 109.605 74.7306 53.5645 74.7309 90.4742 GPRESSURE: 8144000 -75.2086 -5.78582 62.493 -93.494 94.5959 -4.31692 79.5022 114.12 112.396 PRESSAVG: 8144000 7.65137 -5.65231 -28.3023 -5.6523 -38.1239 2.97139 -28.3023 2.97143 31.4306 GPRESSAVG: 8144000 7.89561 -5.58001 -28.0618 -6.20486 -38.3002 3.14803 -28.4903 2.86566 31.258 TIMING: 8144000 CPU: 21177.3, 0.00256866/step Wall: 21177.3, 0.00256866/step, 1.32429 hours remaining, 211.042969 MB of memory in use. ENERGY: 8144000 588.7871 1729.0520 1749.4390 104.8067 -212766.4374 18446.5090 0.0000 0.0000 34594.1791 -155553.6644 300.0187 -190147.8435 -155457.7718 298.2861 10.9381 43.9279 562255.6548 0.3194 0.2845 LDB: ============= START OF LOAD BALANCING ============== 21181.4 LDB: ============== END OF LOAD BALANCING =============== 21181.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21181.4 LDB: ============= START OF LOAD BALANCING ============== 21181.6 LDB: Largest compute 5841 load 0.026268 is 22.0% of average load 0.119135 LDB: Average compute 0.001343 is 1.1% of average load 0.119135 LDB: TIME 21181.6 LOAD: AVG 0.119135 MAX 0.165916 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.609 MB LDB: TIME 21181.6 LOAD: AVG 0.119135 MAX 0.165916 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: TIME 21181.6 LOAD: AVG 0.119135 MAX 0.165916 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21181.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21181.6 PRESSURE: 8145000 -249.456 -111.892 -54.7082 -111.893 -90.9688 83.5116 -54.7077 83.5113 24.1716 GPRESSURE: 8145000 -216.939 -77.7183 -78.8306 -65.8914 -82.3857 70.0283 -44.7514 40.7041 73.2511 PRESSAVG: 8145000 7.85148 6.70634 8.90117 6.70634 5.86467 3.38139 8.90116 3.3814 -11.5849 GPRESSAVG: 8145000 7.93483 6.55945 8.69463 7.05491 5.85349 3.22291 9.18513 3.57771 -11.5813 TIMING: 8145000 CPU: 21179.9, 0.00258159/step Wall: 21179.9, 0.00258159/step, 1.33024 hours remaining, 213.667969 MB of memory in use. ENERGY: 8145000 591.8522 1783.8206 1732.5616 94.5725 -212293.5828 18161.6234 0.0000 0.0000 34484.6699 -155444.4826 299.0689 -189929.1526 -155356.4358 298.6084 -105.4176 -75.3579 562485.4563 0.7104 0.7357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8145000 WRITING COORDINATES TO DCD FILE MD.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 -187.82 96.8242 99.7366 96.8238 28.9608 -107.331 99.7358 -107.331 -354.925 GPRESSURE: 8146000 -217.237 53.3457 100.569 90.7569 88.4735 -132.504 76.7772 -47.7561 -296.552 PRESSAVG: 8146000 -13.7949 3.59979 -8.43863 3.59981 6.8695 10.8856 -8.43862 10.8856 4.39273 GPRESSAVG: 8146000 -14.0739 3.16985 -8.07014 3.87462 7.08259 11.2986 -8.16367 10.564 4.47296 TIMING: 8146000 CPU: 21182.5, 0.00259485/step Wall: 21182.5, 0.00259485/step, 1.33635 hours remaining, 213.871094 MB of memory in use. ENERGY: 8146000 602.5652 1762.5647 1768.8510 106.4964 -211911.7906 18058.0747 0.0000 0.0000 34354.4399 -155258.7987 297.9395 -189613.2386 -155163.1104 298.3356 -171.2612 -141.7719 564101.3009 -0.8442 -0.8394 PRESSURE: 8147000 -232.984 12.4783 48.2718 12.4788 -196.864 -3.52218 48.2716 -3.52257 -311.447 GPRESSURE: 8147000 -133.194 10.4677 -30.9295 10.0467 -216.486 4.81526 23.7429 -9.4308 -290.495 PRESSAVG: 8147000 19.534 21.4684 -13.3783 21.4684 -1.17394 7.84575 -13.3783 7.84574 -15.3446 GPRESSAVG: 8147000 19.6078 21.694 -13.5864 21.1258 -1.03084 7.74796 -13.1118 8.28291 -15.4742 TIMING: 8147000 CPU: 21185.1, 0.00257061/step Wall: 21185.1, 0.00257061/step, 1.32315 hours remaining, 213.871094 MB of memory in use. ENERGY: 8147000 607.4897 1820.0087 1726.6112 95.7705 -211648.1421 17801.7838 0.0000 0.0000 34304.7448 -155291.7334 297.5085 -189596.4781 -155197.7281 299.5215 -247.0983 -213.3919 561241.6352 1.0052 1.0342 PRESSURE: 8148000 71.1929 -113.912 177.33 -113.911 189.314 -40.7445 177.332 -40.7427 328.288 GPRESSURE: 8148000 109.082 -34.653 81.6031 -185.312 250.763 -10.5437 168.293 15.6258 332.049 PRESSAVG: 8148000 -27.5843 -17.94 -13.4014 -17.94 30.8145 -29.0368 -13.4014 -29.0368 -14.2391 GPRESSAVG: 8148000 -27.8715 -18.0207 -13.474 -18.1499 30.5272 -29.1583 -13.753 -28.8298 -14.0406 TIMING: 8148000 CPU: 21187.7, 0.0025766/step Wall: 21187.7, 0.0025766/step, 1.32552 hours remaining, 213.871094 MB of memory in use. ENERGY: 8148000 587.4471 1849.3287 1726.9324 92.5379 -212747.7449 18698.3453 0.0000 0.0000 34601.2691 -155191.8844 300.0801 -189793.1536 -155108.2459 299.4342 196.2650 230.6315 561340.5580 -3.6697 -3.7950 LDB: ============= START OF LOAD BALANCING ============== 21191.7 LDB: ============== END OF LOAD BALANCING =============== 21191.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21191.7 LDB: ============= START OF LOAD BALANCING ============== 21191.9 LDB: Largest compute 5841 load 0.025415 is 21.3% of average load 0.119161 LDB: Average compute 0.001343 is 1.1% of average load 0.119161 LDB: TIME 21192 LOAD: AVG 0.119161 MAX 0.16422 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 21192 LOAD: AVG 0.119161 MAX 0.16422 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 21192 LOAD: AVG 0.119161 MAX 0.16422 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21192 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21192 PRESSURE: 8149000 189.427 -63.3922 30.7946 -63.3921 -65.5549 -50.5121 30.7954 -50.5129 -39.5388 GPRESSURE: 8149000 173.958 -119.624 47.428 38.2643 -3.62602 -51.7935 -22.2505 -8.10944 8.8567 PRESSAVG: 8149000 -21.8724 -15.9928 -11.6363 -15.9929 20.4184 12.7266 -11.6363 12.7266 3.88868 GPRESSAVG: 8149000 -21.7632 -15.8825 -10.9976 -15.3237 20.7595 12.5544 -11.9476 12.6375 3.75955 TIMING: 8149000 CPU: 21190.2, 0.00257883/step Wall: 21190.2, 0.00257883/step, 1.32595 hours remaining, 210.898438 MB of memory in use. ENERGY: 8149000 590.5495 1797.8692 1744.7087 108.4615 -212500.4062 18401.2419 0.0000 0.0000 34438.4343 -155419.1411 298.6680 -189857.5754 -155327.3906 299.8139 28.1112 59.7295 560983.5378 0.8116 0.9186 PRESSURE: 8150000 152.439 -33.1038 22.5103 -33.1046 -164.33 3.57623 22.5106 3.57674 -33.2257 GPRESSURE: 8150000 182.459 -116.387 1.38409 49.6846 -130.392 8.40088 19.6842 5.24204 7.41829 PRESSAVG: 8150000 2.51788 -13.9504 -5.29114 -13.9504 -28.4981 -22.9184 -5.29112 -22.9184 38.1586 GPRESSAVG: 8150000 2.57559 -14.0878 -5.31795 -14.2028 -28.6303 -22.6453 -5.38358 -22.8476 38.3994 TIMING: 8150000 CPU: 21192.8, 0.00256793/step Wall: 21192.8, 0.00256793/step, 1.31963 hours remaining, 211.097656 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: 8150000 593.0637 1783.9827 1760.1592 105.7345 -212082.6851 18052.4696 0.0000 0.0000 34621.5942 -155165.6811 300.2564 -189787.2753 -155071.6706 299.4647 -15.0388 19.8286 561809.2521 4.0595 4.1149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8150000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8150000 WRITING COORDINATES TO RESTART FILE AT STEP 8150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8151000 -158.455 -188.209 61.6384 -188.21 -9.3374 -93.1806 61.6391 -93.1821 -51.5648 GPRESSURE: 8151000 -112.759 -218.853 65.0711 -199.917 28.7901 -92.8906 34.7941 -64.5589 -31.8272 PRESSAVG: 8151000 -14.6562 -37.9856 -4.70303 -37.9855 3.93456 -15.1541 -4.70305 -15.154 11.7881 GPRESSAVG: 8151000 -14.5851 -37.9965 -4.87605 -37.7433 4.01084 -15.3759 -4.45637 -15.5477 11.7226 TIMING: 8151000 CPU: 21195.4, 0.00257535/step Wall: 21195.4, 0.00257535/step, 1.32273 hours remaining, 211.097656 MB of memory in use. ENERGY: 8151000 608.9573 1807.3768 1749.7307 108.6710 -211819.3406 17917.6082 0.0000 0.0000 34519.5304 -155107.4663 299.3713 -189626.9966 -155011.7572 300.3674 -73.1189 -38.5988 560991.8508 0.3555 0.3828 PRESSURE: 8152000 121.518 104.549 -235.041 104.549 -2.2873 112.831 -235.04 112.832 -126.933 GPRESSURE: 8152000 193.583 107.992 -140.743 69.1994 -0.950302 37.8062 -248.42 133.073 -109.738 PRESSAVG: 8152000 -4.84847 -36.8024 18.6835 -36.8024 -18.0605 14.9954 18.6835 14.9954 17.8158 GPRESSAVG: 8152000 -4.88767 -36.7961 18.3481 -36.7622 -18.2237 15.459 18.8719 14.7743 17.7689 TIMING: 8152000 CPU: 21197.9, 0.0025559/step Wall: 21197.9, 0.0025559/step, 1.31203 hours remaining, 211.097656 MB of memory in use. ENERGY: 8152000 633.0427 1836.9265 1753.1517 98.1675 -212638.9005 18507.5853 0.0000 0.0000 34398.1454 -155411.8816 298.3186 -189810.0269 -155320.7933 299.6970 -2.5677 27.6314 562900.7240 -1.6977 -1.7808 LDB: ============= START OF LOAD BALANCING ============== 21202 LDB: ============== END OF LOAD BALANCING =============== 21202 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21202 LDB: ============= START OF LOAD BALANCING ============== 21202.2 LDB: Largest compute 5841 load 0.024370 is 20.5% of average load 0.119161 LDB: Average compute 0.001340 is 1.1% of average load 0.119161 LDB: TIME 21202.2 LOAD: AVG 0.119161 MAX 0.164099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 21202.2 LOAD: AVG 0.119161 MAX 0.164099 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.66 MB LDB: TIME 21202.2 LOAD: AVG 0.119161 MAX 0.164099 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.66 MB LDB: ============== END OF LOAD BALANCING =============== 21202.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21202.2 PRESSURE: 8153000 75.3076 -73.6181 -64.2761 -73.6187 -90.4424 -52.3822 -64.2751 -52.3809 103.633 GPRESSURE: 8153000 169.983 -65.8142 -110.661 -138.751 -69.3892 -47.7853 -124.764 -76.8917 102.379 PRESSAVG: 8153000 -17.0804 -8.80817 22.198 -8.80821 -22.4165 9.64315 22.198 9.6432 40.6761 GPRESSAVG: 8153000 -16.8126 -8.91234 22.0366 -9.33391 -22.5705 9.63366 22.3645 10.1113 40.6375 TIMING: 8153000 CPU: 21200.5, 0.00257463/step Wall: 21200.5, 0.00257463/step, 1.32093 hours remaining, 210.070312 MB of memory in use. ENERGY: 8153000 607.0947 1771.2319 1750.4283 109.7553 -212575.6434 18496.1232 0.0000 0.0000 34576.0109 -155264.9990 299.8611 -189841.0099 -155163.1728 299.4335 29.4995 67.6576 563776.4287 0.3930 0.4181 PRESSURE: 8154000 -112.836 33.3616 142.371 33.3617 104.756 -122.515 142.371 -122.514 50.6674 GPRESSURE: 8154000 -130.059 -3.05592 77.6655 9.56043 191.781 -191.03 137.416 -61.7843 74.9939 PRESSAVG: 8154000 -7.71523 -18.8621 -15.9096 -18.8621 9.80644 14.6239 -15.9096 14.6239 7.41878 GPRESSAVG: 8154000 -7.93178 -18.4468 -15.6956 -18.6826 9.86086 14.6041 -16.4108 14.9305 7.82288 TIMING: 8154000 CPU: 21203.1, 0.00256479/step Wall: 21203.1, 0.00256479/step, 1.31517 hours remaining, 210.070312 MB of memory in use. ENERGY: 8154000 619.6751 1830.8950 1742.6873 111.6415 -212392.8124 18323.6183 0.0000 0.0000 34724.4488 -155039.8465 301.1484 -189764.2953 -154945.9419 299.7296 14.1959 45.5722 560802.9443 3.1700 3.2507 PRESSURE: 8155000 -48.4496 142.51 -187.018 142.511 169.78 -73.8766 -187.019 -73.8768 29.5631 GPRESSURE: 8155000 -12.2003 171.746 -176.819 78.3713 147.86 -34.2952 -256.075 -115.25 116.2 PRESSAVG: 8155000 -17.0264 20.8378 -10.619 20.8378 -3.39242 -9.77207 -10.6189 -9.77207 7.74508 GPRESSAVG: 8155000 -16.8431 20.2612 -10.2917 21.0872 -3.47016 -9.62205 -10.1603 -10.0282 7.71826 TIMING: 8155000 CPU: 21205.6, 0.00256339/step Wall: 21205.6, 0.00256339/step, 1.31374 hours remaining, 210.070312 MB of memory in use. ENERGY: 8155000 572.0958 1790.8744 1737.5305 94.5738 -212164.5008 18087.4439 0.0000 0.0000 34694.5831 -155187.3995 300.8894 -189881.9825 -155094.7581 300.4170 50.2980 83.9533 560598.9575 -4.2246 -4.1983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8155000 WRITING COORDINATES TO DCD FILE MD.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 -265.663 70.3787 -103.871 70.3806 -220.432 -53.3982 -103.871 -53.3988 -390.498 GPRESSURE: 8156000 -275.615 60.0444 -73.532 154.444 -186.99 -104.778 -44.8934 4.45222 -316.51 PRESSAVG: 8156000 36.8101 27.1255 1.13857 27.1255 -22.0364 5.44352 1.13858 5.4435 5.99047 GPRESSAVG: 8156000 36.7498 27.4987 1.12185 27.2905 -21.9464 5.02342 0.936388 5.55103 5.91759 TIMING: 8156000 CPU: 21208.3, 0.00262638/step Wall: 21208.3, 0.00262638/step, 1.34529 hours remaining, 210.195312 MB of memory in use. ENERGY: 8156000 615.8752 1838.7577 1736.6952 104.0593 -212270.1592 17998.8760 0.0000 0.0000 34600.0373 -155375.8586 300.0695 -189975.8958 -155278.8884 299.5114 -292.1975 -259.7052 562938.1856 6.9214 6.9070 LDB: ============= START OF LOAD BALANCING ============== 21212.3 LDB: ============== END OF LOAD BALANCING =============== 21212.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21212.3 LDB: ============= START OF LOAD BALANCING ============== 21212.6 LDB: Largest compute 5841 load 0.023788 is 20.0% of average load 0.119170 LDB: Average compute 0.001342 is 1.1% of average load 0.119170 LDB: TIME 21212.6 LOAD: AVG 0.11917 MAX 0.161495 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 21212.6 LOAD: AVG 0.11917 MAX 0.161495 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 21212.6 LOAD: AVG 0.11917 MAX 0.161495 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 21212.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21212.6 PRESSURE: 8157000 -145.261 -18.8158 136.972 -18.8151 23.9276 -76.2223 136.973 -76.2228 -193.533 GPRESSURE: 8157000 -112.991 -71.5884 76.0182 43.2295 32.7554 -66.6545 247.561 -125.966 -131.943 PRESSAVG: 8157000 -13.1381 -1.19888 5.63093 -1.19886 -4.7016 5.59568 5.63096 5.59566 7.21751 GPRESSAVG: 8157000 -13.2812 -1.2445 5.54659 -1.43907 -4.65257 5.76809 5.74412 5.36163 7.407 TIMING: 8157000 CPU: 21210.8, 0.00258481/step Wall: 21210.8, 0.00258481/step, 1.32328 hours remaining, 210.785156 MB of memory in use. ENERGY: 8157000 583.2037 1812.1142 1752.2381 96.2172 -211867.1634 17901.7695 0.0000 0.0000 34458.6222 -155262.9986 298.8430 -189721.6208 -155163.2140 300.0022 -104.9555 -70.7262 562164.6255 -3.5407 -3.5089 PRESSURE: 8158000 -91.6593 -27.3784 49.7266 -27.3787 29.3138 -197.473 49.7262 -197.474 -315.14 GPRESSURE: 8158000 -43.1944 66.0761 1.23843 -52.1358 100.814 -152.363 102.452 -152.19 -338.663 PRESSAVG: 8158000 22.8438 3.83872 5.99877 3.83874 22.6284 3.09691 5.99877 3.09687 -35.2665 GPRESSAVG: 8158000 23.0195 4.00085 5.78201 3.41844 22.7293 3.47262 6.07156 3.01744 -35.35 TIMING: 8158000 CPU: 21213.4, 0.00256338/step Wall: 21213.4, 0.00256338/step, 1.3116 hours remaining, 211.042969 MB of memory in use. ENERGY: 8158000 617.7615 1829.5453 1724.1429 100.8511 -212450.2386 18037.9510 0.0000 0.0000 34621.2582 -155518.7286 300.2535 -190139.9868 -155423.3117 299.2285 -125.8285 -93.6813 560989.2238 3.4019 3.4663 PRESSURE: 8159000 -64.5837 110.906 77.4371 110.906 0.226479 9.51411 77.4379 9.51215 247.652 GPRESSURE: 8159000 40.7816 176.626 113.14 19.3634 -30.2524 -44.5083 63.9292 17.8931 261.221 PRESSAVG: 8159000 5.63755 17.22 29.6526 17.2199 -0.311875 -0.544664 29.6526 -0.544655 -15.5856 GPRESSAVG: 8159000 5.30887 17.5137 30.0584 17.3311 -0.18826 -1.06553 29.1487 -0.209896 -15.6206 TIMING: 8159000 CPU: 21216, 0.00256712/step Wall: 21216, 0.00256712/step, 1.3128 hours remaining, 211.042969 MB of memory in use. ENERGY: 8159000 636.0000 1799.4329 1745.3869 118.3734 -212538.9348 18501.4879 0.0000 0.0000 34313.5156 -155424.7381 297.5846 -189738.2536 -155339.4937 298.6954 61.0982 90.5834 561831.0578 -3.4200 -3.5000 PRESSURE: 8160000 354.359 26.1703 124.612 26.1693 85.9344 -11.8176 124.611 -11.8171 -316.443 GPRESSURE: 8160000 386.341 30.1298 132.597 -19.709 139.95 45.3591 111.177 24.4436 -312.325 PRESSAVG: 8160000 2.5205 19.1321 -12.1048 19.132 -8.05836 5.41439 -12.1048 5.41438 23.2512 GPRESSAVG: 8160000 2.91092 18.661 -12.3381 19.5419 -8.54667 5.58175 -11.9096 5.39093 23.1782 TIMING: 8160000 CPU: 21218.5, 0.00256663/step Wall: 21218.5, 0.00256663/step, 1.31184 hours remaining, 211.042969 MB of memory 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 572.6311 1821.9035 1720.8243 97.0485 -212393.7933 18344.0451 0.0000 0.0000 34385.2928 -155452.0480 298.2071 -189837.3408 -155358.7960 298.6992 41.2834 71.3220 561447.7672 5.9044 5.8475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8160000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8160000 WRITING COORDINATES TO RESTART FILE AT STEP 8160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21222.6 LDB: ============== END OF LOAD BALANCING =============== 21222.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21222.6 LDB: ============= START OF LOAD BALANCING ============== 21222.9 LDB: Largest compute 5842 load 0.024387 is 20.5% of average load 0.119141 LDB: Average compute 0.001343 is 1.1% of average load 0.119141 LDB: TIME 21222.9 LOAD: AVG 0.119141 MAX 0.162596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 21222.9 LOAD: AVG 0.119141 MAX 0.162596 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 21222.9 LOAD: AVG 0.119141 MAX 0.162596 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21222.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21222.9 PRESSURE: 8161000 -167.547 -253.207 68.4122 -253.207 -246.885 -178.41 68.4122 -178.411 -31.5601 GPRESSURE: 8161000 -133.255 -261.728 57.954 -280.948 -209.119 -72.1631 219.16 -206.624 -3.99734 PRESSAVG: 8161000 29.472 -4.75328 -5.77751 -4.75326 -10.3643 8.46933 -5.77753 8.4693 -21.5559 GPRESSAVG: 8161000 29.2791 -4.59025 -5.54767 -5.31232 -10.2101 8.37535 -5.78824 8.3022 -21.6084 TIMING: 8161000 CPU: 21221.2, 0.00261819/step Wall: 21221.2, 0.00261819/step, 1.33746 hours remaining, 212.066406 MB of memory in use. ENERGY: 8161000 599.4561 1780.1352 1750.5682 96.1963 -212139.8164 18023.0321 0.0000 0.0000 34457.3116 -155433.1168 298.8317 -189890.4284 -155337.9037 299.0074 -148.6640 -115.4573 562870.2305 -0.8161 -0.8465 PRESSURE: 8162000 0.240708 64.488 131.299 64.4873 -140.662 36.4066 131.298 36.406 -13.965 GPRESSURE: 8162000 65.2792 -13.5288 86.8026 64.7389 -119.517 128.505 193.563 -39.9344 4.05577 PRESSAVG: 8162000 24.3873 -8.20795 37.5638 -8.20792 -6.38516 10.7742 37.5638 10.7742 6.23661 GPRESSAVG: 8162000 24.5944 -8.15825 37.8696 -8.14191 -6.42871 10.7847 37.4801 10.8657 6.26853 TIMING: 8162000 CPU: 21223.7, 0.00256392/step Wall: 21223.7, 0.00256392/step, 1.30903 hours remaining, 212.136719 MB of memory in use. ENERGY: 8162000 584.3869 1770.7149 1716.5876 113.6622 -212302.5441 18272.8265 0.0000 0.0000 34228.0234 -155616.3426 296.8432 -189844.3660 -155524.4104 298.8668 -51.4621 -16.7274 561639.4349 8.0796 8.1448 PRESSURE: 8163000 -307.756 218.785 70.359 218.787 -61.2307 2.13425 70.3583 2.13496 -365.68 GPRESSURE: 8163000 -271.245 195.759 68.538 172.305 -71.0997 31.6442 11.8672 -104.525 -304.202 PRESSAVG: 8163000 9.22535 -18.1873 27.1899 -18.1873 3.90002 19.1407 27.1899 19.1406 -11.2995 GPRESSAVG: 8163000 9.1918 -18.3625 27.0986 -18.117 3.96903 19.7833 27.379 18.6422 -11.522 TIMING: 8163000 CPU: 21226.3, 0.00255725/step Wall: 21226.3, 0.00255725/step, 1.30491 hours remaining, 212.136719 MB of memory in use. ENERGY: 8163000 602.0260 1847.0340 1733.1717 92.8159 -211935.4062 17878.5010 0.0000 0.0000 34212.0582 -155569.7993 296.7047 -189781.8575 -155480.0322 297.9020 -244.8889 -215.5155 563814.4057 0.6086 0.5463 PRESSURE: 8164000 -231.863 39.273 26.0947 39.2734 65.9804 -24.2964 26.0947 -24.2978 -74.1276 GPRESSURE: 8164000 -178.34 17.3169 -41.0033 24.0508 103.98 -4.83458 52.1316 -51.1626 -73.3114 PRESSAVG: 8164000 10.3815 15.2983 -5.51473 15.2983 -5.7202 0.529121 -5.51476 0.529126 2.43066 GPRESSAVG: 8164000 10.4523 15.2908 -5.66001 15.4169 -5.81658 0.139701 -5.85046 0.862772 2.53285 TIMING: 8164000 CPU: 21228.8, 0.00256021/step Wall: 21228.8, 0.00256021/step, 1.30571 hours remaining, 212.136719 MB of memory in use. ENERGY: 8164000 596.5255 1765.8737 1727.6991 91.9007 -212264.6374 18202.6185 0.0000 0.0000 34394.3353 -155485.6846 298.2855 -189880.0198 -155395.1733 298.7527 -80.0034 -49.2237 562623.4601 2.3640 2.3895 LDB: ============= START OF LOAD BALANCING ============== 21232.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21232.9 LDB: =============== DONE WITH MIGRATION ================ 21232.9 LDB: ============= START OF LOAD BALANCING ============== 21233.1 LDB: Largest compute 5841 load 0.024927 is 20.9% of average load 0.119173 LDB: Average compute 0.001344 is 1.1% of average load 0.119173 LDB: TIME 21233.1 LOAD: AVG 0.119173 MAX 0.162239 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 21233.1 LOAD: AVG 0.119173 MAX 0.162239 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 21233.1 LOAD: AVG 0.119173 MAX 0.162239 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: ============== END OF LOAD BALANCING =============== 21233.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21233.2 PRESSURE: 8165000 -139.225 2.59531 55.9195 2.59555 9.00975 122.781 55.92 122.781 249.241 GPRESSURE: 8165000 -133.367 -78.4748 -16.5514 40.93 16.0164 82.0221 78.0652 84.4817 326.133 PRESSAVG: 8165000 57.8312 2.02458 -0.393462 2.02459 -32.8121 28.3218 -0.393433 28.3219 -21.9206 GPRESSAVG: 8165000 58.0029 2.07109 -0.651172 1.94329 -33.2639 28.529 -0.230825 27.9373 -21.6481 TIMING: 8165000 CPU: 21231.4, 0.00259001/step Wall: 21231.4, 0.00259001/step, 1.32019 hours remaining, 211.351562 MB of memory in use. ENERGY: 8165000 567.8045 1733.7162 1729.0051 93.4936 -212462.1172 18452.2863 0.0000 0.0000 34502.9051 -155382.9063 299.2271 -189885.8114 -155282.5751 299.2454 39.6751 69.5941 562106.1548 1.0328 1.0303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8165000 WRITING COORDINATES TO DCD FILE MD.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: 8166000 63.5813 54.6397 27.7664 54.6395 -9.61365 -132.733 27.7665 -132.733 108.184 GPRESSURE: 8166000 103.055 118.149 -55.0146 -8.91759 37.6863 -157.807 52.5531 -91.9626 117.313 PRESSAVG: 8166000 9.89943 -15.7897 -12.1679 -15.7897 0.470389 9.14201 -12.1679 9.14196 -6.3553 GPRESSAVG: 8166000 9.81104 -15.4604 -12.2121 -16.154 0.473278 9.12096 -11.9909 9.69018 -6.37111 TIMING: 8166000 CPU: 21234, 0.00259066/step Wall: 21234, 0.00259066/step, 1.3198 hours remaining, 211.421875 MB of memory in use. ENERGY: 8166000 613.9186 1797.8208 1713.7685 100.3666 -212115.6188 18257.7889 0.0000 0.0000 34303.7382 -155328.2172 297.4998 -189631.9554 -155238.0584 298.9984 54.0505 86.0183 562127.1837 1.3382 1.3044 PRESSURE: 8167000 -59.7507 81.4805 -123.252 81.4784 -77.733 1.29138 -123.253 1.2904 -113.417 GPRESSURE: 8167000 -0.608138 90.0117 -98.2737 20.2734 -31.6499 64.4595 -152.991 15.2614 -115.685 PRESSAVG: 8167000 22.9127 -1.90209 -19.7721 -1.90213 -32.3415 19.7075 -19.7721 19.7075 16.7739 GPRESSAVG: 8167000 23.2281 -2.10815 -19.6432 -1.56111 -32.4851 19.6127 -19.7773 20.2384 16.48 TIMING: 8167000 CPU: 21236.6, 0.00256258/step Wall: 21236.6, 0.00256258/step, 1.30478 hours remaining, 211.421875 MB of memory in use. ENERGY: 8167000 627.8504 1745.9482 1716.2196 107.4563 -212618.2311 18154.1091 0.0000 0.0000 34373.2422 -155893.4053 298.1026 -190266.6475 -155799.3638 298.9430 -83.6337 -49.3144 560039.3553 2.4484 2.4077 PRESSURE: 8168000 -158.42 -143.593 67.5183 -143.593 -5.16851 82.2612 67.5178 82.2615 -154.732 GPRESSURE: 8168000 -150.404 -200.456 83.0097 -158.405 68.6284 51.5023 100.412 67.166 -141.656 PRESSAVG: 8168000 14.3721 -18.0192 30.9981 -18.0192 3.48071 9.89342 30.9981 9.89341 -15.1045 GPRESSAVG: 8168000 13.8846 -18.2965 30.742 -18.109 3.70048 10.175 31.172 9.71704 -15.0542 TIMING: 8168000 CPU: 21239.1, 0.00255926/step Wall: 21239.1, 0.00255926/step, 1.30238 hours remaining, 211.421875 MB of memory in use. ENERGY: 8168000 589.0096 1779.9044 1722.6238 104.5286 -212104.2039 18074.3967 0.0000 0.0000 34306.4001 -155527.3406 297.5229 -189833.7408 -155436.9610 298.9316 -106.1067 -74.4774 561318.3867 0.9161 0.8436 LDB: ============= START OF LOAD BALANCING ============== 21243.2 LDB: ============== END OF LOAD BALANCING =============== 21243.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21243.2 LDB: ============= START OF LOAD BALANCING ============== 21243.4 LDB: Largest compute 5841 load 0.024673 is 20.7% of average load 0.119270 LDB: Average compute 0.001338 is 1.1% of average load 0.119270 LDB: TIME 21243.4 LOAD: AVG 0.11927 MAX 0.162694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.41 MB LDB: TIME 21243.4 LOAD: AVG 0.11927 MAX 0.162694 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 21243.4 LOAD: AVG 0.11927 MAX 0.162694 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: ============== END OF LOAD BALANCING =============== 21243.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21243.5 PRESSURE: 8169000 174.003 -34.3466 148.639 -34.347 83.0435 23.3896 148.638 23.3899 335.129 GPRESSURE: 8169000 236.652 -42.2671 77.6793 -105.204 138.302 -7.08216 75.733 31.5237 320.843 PRESSAVG: 8169000 4.72995 -27.9211 -1.64056 -27.9211 9.82511 -22.8491 -1.64055 -22.8492 -10.9105 GPRESSAVG: 8169000 5.04671 -28.2289 -2.04166 -27.6808 9.61841 -22.8231 -1.60874 -22.7478 -11.1199 TIMING: 8169000 CPU: 21241.7, 0.00258208/step Wall: 21241.7, 0.00258208/step, 1.31327 hours remaining, 210.585938 MB of memory in use. ENERGY: 8169000 608.6825 1759.1562 1741.6539 98.8936 -212759.3555 18590.5977 0.0000 0.0000 34491.4040 -155468.9677 299.1273 -189960.3717 -155379.7945 299.0665 197.3918 231.9322 559721.2998 1.2149 1.1817 WRITING COORDINATES TO DCD FILE MD.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: 8170000 -43.2212 90.2033 -48.7664 90.2028 31.3272 -157.261 -48.7651 -157.262 81.6809 GPRESSURE: 8170000 -13.3741 35.6088 -66.3453 104.485 100.549 -165.438 -0.392713 -105.991 82.8869 PRESSAVG: 8170000 12.4769 14.8197 -14.5161 14.8197 13.1148 32.6838 -14.5161 32.6838 -20.5721 GPRESSAVG: 8170000 12.3983 15.2209 -14.0109 14.6604 13.0342 32.3027 -14.7853 33.0198 -20.4508 TIMING: 8170000 CPU: 21244.4, 0.00263584/step Wall: 21244.4, 0.00263584/step, 1.33989 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: 8170000 592.0037 1824.6428 1726.6387 99.0577 -212313.7671 18235.6730 0.0000 0.0000 34501.5333 -155334.2179 299.2152 -189835.7512 -155235.8511 298.1478 23.2623 56.6871 562327.5545 1.6732 1.6605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8170000 PRESSURE: 8171000 -44.6789 12.0422 -194.41 12.0413 -323.702 -5.89193 -194.409 -5.89344 -146.785 GPRESSURE: 8171000 -25.677 70.29 -152.709 46.1128 -311.583 -78.0104 -36.5625 54.5885 -70.0923 PRESSAVG: 8171000 21.9231 13.6376 6.01311 13.6376 6.93446 -7.51242 6.0131 -7.51241 2.62659 GPRESSAVG: 8171000 21.6965 13.3267 5.878 13.8008 7.17334 -7.29404 6.40995 -7.9435 2.71917 TIMING: 8171000 CPU: 21246.9, 0.00257591/step Wall: 21246.9, 0.00257591/step, 1.30871 hours remaining, 210.785156 MB of memory in use. ENERGY: 8171000 604.6241 1808.3031 1729.4228 108.3773 -212207.6955 17976.3090 0.0000 0.0000 34737.1799 -155243.4793 301.2588 -189980.6592 -155144.5371 299.6033 -171.7220 -135.7842 560910.6386 10.4947 10.5297 PRESSURE: 8172000 -207.542 64.2665 -26.5757 64.2664 -63.0397 106.313 -26.5757 106.313 -50.6169 GPRESSURE: 8172000 -174.72 120.787 -14.0977 -63.7656 -47.9137 49.485 -88.1721 150.386 2.56661 PRESSAVG: 8172000 -49.9863 -9.08935 8.0105 -9.08936 15.2364 -3.1753 8.0105 -3.17525 35.2887 GPRESSAVG: 8172000 -50.0528 -8.60311 7.91046 -9.39972 15.143 -3.21351 7.59613 -3.49059 35.3705 TIMING: 8172000 CPU: 21249.5, 0.00257322/step Wall: 21249.5, 0.00257322/step, 1.30662 hours remaining, 210.785156 MB of memory in use. ENERGY: 8172000 615.3873 1800.8246 1729.7131 107.9262 -212112.2716 17862.5365 0.0000 0.0000 34805.6314 -155190.2525 301.8525 -189995.8839 -155091.8151 300.0148 -107.0662 -73.3555 560216.3989 0.1796 0.1536 LDB: ============= START OF LOAD BALANCING ============== 21253.6 LDB: ============== END OF LOAD BALANCING =============== 21253.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21253.6 LDB: ============= START OF LOAD BALANCING ============== 21253.8 LDB: Largest compute 5841 load 0.024226 is 20.3% of average load 0.119213 LDB: Average compute 0.001334 is 1.1% of average load 0.119213 LDB: TIME 21253.8 LOAD: AVG 0.119213 MAX 0.165008 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 21253.8 LOAD: AVG 0.119213 MAX 0.165008 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 21253.8 LOAD: AVG 0.119213 MAX 0.165008 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 21253.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21253.8 PRESSURE: 8173000 -123.642 125.406 62.0552 125.405 -10.6134 25.9856 62.0546 25.9867 14.8549 GPRESSURE: 8173000 -56.3056 175.736 22.4206 123.762 14.7486 -69.089 78.0318 78.2191 35.6394 PRESSAVG: 8173000 -9.58778 8.49419 -3.97093 8.49422 5.62465 -22.3979 -3.97091 -22.3979 6.52171 GPRESSAVG: 8173000 -9.5714 8.49399 -4.02005 8.53846 5.85492 -22.5636 -3.99717 -22.3413 6.18162 TIMING: 8173000 CPU: 21252.1, 0.00258165/step Wall: 21252.1, 0.00258165/step, 1.31018 hours remaining, 210.644531 MB of memory in use. ENERGY: 8173000 577.2282 1800.8297 1739.5796 107.5685 -211970.0040 18058.2328 0.0000 0.0000 34622.5762 -155063.9890 300.2649 -189686.5652 -154972.9481 300.2234 -39.8001 -1.9726 561254.0885 0.8529 0.8217 PRESSURE: 8174000 12.3551 -70.1769 168.567 -70.1767 36.9835 73.0211 168.567 73.0185 84.3483 GPRESSURE: 8174000 53.0725 -85.2921 183.479 -6.21671 87.4273 -38.885 92.4701 119.593 92.9742 PRESSAVG: 8174000 21.9387 -12.1678 10.1794 -12.1679 -22.7044 -35.1277 10.1795 -35.1278 1.20512 GPRESSAVG: 8174000 21.9126 -12.4339 10.3311 -11.8901 -22.7361 -35.0089 10.1256 -35.2076 1.1986 TIMING: 8174000 CPU: 21254.7, 0.00257184/step Wall: 21254.7, 0.00257184/step, 1.3045 hours remaining, 210.843750 MB of memory in use. ENERGY: 8174000 618.7526 1762.9378 1737.5408 109.8870 -212097.6540 18259.8154 0.0000 0.0000 34605.2648 -155003.4557 300.1148 -189608.7205 -154910.5007 300.1934 44.5623 77.8247 563099.1175 0.1465 0.1250 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8175000 WRITING COORDINATES TO RESTART FILE AT STEP 8175000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8175000 -185.807 11.3716 144.137 11.3723 -66.4843 -204.328 144.137 -204.327 -150.925 GPRESSURE: 8175000 -162.843 -0.308565 75.2689 -41.6303 -12.6641 -126.198 177.819 -224.686 -129.88 PRESSAVG: 8175000 28.1779 -29.07 33.6617 -29.07 -22.7504 -15.6097 33.6618 -15.6096 -8.35181 GPRESSAVG: 8175000 28.1526 -29.0458 33.4109 -28.9969 -23.0195 -15.7814 34.1023 -15.1827 -8.43124 TIMING: 8175000 CPU: 21257.4, 0.00275928/step Wall: 21257.4, 0.00275928/step, 1.3988 hours remaining, 210.843750 MB of memory in use. ENERGY: 8175000 610.4943 1730.6437 1724.8867 99.8497 -211800.1599 18074.4206 0.0000 0.0000 34467.7565 -155092.1084 298.9223 -189559.8649 -154997.2365 299.8068 -134.4054 -101.7959 563372.0426 -0.9748 -1.0994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8175000 WRITING VELOCITIES TO RESTART FILE AT STEP 8175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8176000 -2.88551 128.367 -3.17332 128.368 -25.1595 -7.90906 -3.1748 -7.90876 -148.101 GPRESSURE: 8176000 21.9233 126.733 -27.6408 157.863 1.68325 -51.3916 -93.6919 -13.8546 -104.741 PRESSAVG: 8176000 39.6576 -1.01348 10.1023 -1.01346 -2.02407 14.9629 10.1023 14.9628 -27.7685 GPRESSAVG: 8176000 39.686 -1.00693 10.4306 -1.07656 -2.18398 15.4224 9.31861 14.3298 -27.7295 TIMING: 8176000 CPU: 21260, 0.00257684/step Wall: 21260, 0.00257684/step, 1.3056 hours remaining, 210.843750 MB of memory in use. ENERGY: 8176000 557.6878 1794.9368 1768.0472 102.5730 -212075.6215 18145.2746 0.0000 0.0000 34461.7223 -155245.3798 298.8699 -189707.1021 -155151.7564 299.4335 -58.7153 -27.0447 563097.9363 3.2884 3.2575 LDB: ============= START OF LOAD BALANCING ============== 21264 LDB: ============== END OF LOAD BALANCING =============== 21264 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21264 LDB: ============= START OF LOAD BALANCING ============== 21264.3 LDB: Largest compute 5841 load 0.024044 is 20.2% of average load 0.119211 LDB: Average compute 0.001336 is 1.1% of average load 0.119211 LDB: TIME 21264.3 LOAD: AVG 0.119211 MAX 0.166321 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 21264.3 LOAD: AVG 0.119211 MAX 0.166321 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.367 MB LDB: TIME 21264.3 LOAD: AVG 0.119211 MAX 0.166321 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.367 MB LDB: ============== END OF LOAD BALANCING =============== 21264.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21264.3 PRESSURE: 8177000 198.408 17.1302 -108.304 17.1311 -349.826 45.3267 -108.304 45.3272 -43.082 GPRESSURE: 8177000 223.385 42.6118 -69.0605 -1.9861 -296.764 109.969 -34.9373 123.802 -14.8018 PRESSAVG: 8177000 -17.8907 23.3085 -20.7791 23.3085 5.85485 10.696 -20.7791 10.696 11.6961 GPRESSAVG: 8177000 -17.9819 23.83 -20.9564 23.0142 5.91672 10.5151 -20.192 10.8561 11.5868 TIMING: 8177000 CPU: 21262.6, 0.00257976/step Wall: 21262.6, 0.00257976/step, 1.30636 hours remaining, 212.898438 MB of memory in use. ENERGY: 8177000 623.8569 1772.6292 1754.3489 112.3061 -212335.8438 18196.6216 0.0000 0.0000 34395.9682 -155480.1129 298.2997 -189876.0811 -155388.4971 298.8540 -64.8332 -29.3936 561172.6570 -0.1132 -0.1595 PRESSURE: 8178000 -163.387 -7.58497 78.285 -7.58543 84.36 84.0452 78.2846 84.0461 164.688 GPRESSURE: 8178000 -167.253 -16.4756 137.923 89.2885 109.955 75.0975 40.6268 96.2175 235.366 PRESSAVG: 8178000 -21.4342 -5.28416 -3.17602 -5.28413 23.1403 26.0608 -3.17607 26.0608 9.95228 GPRESSAVG: 8178000 -21.2361 -5.4602 -3.26318 -5.14883 22.9425 26.0964 -3.71984 25.9026 9.75092 TIMING: 8178000 CPU: 21265.2, 0.00257289/step Wall: 21265.2, 0.00257289/step, 1.30217 hours remaining, 213.097656 MB of memory in use. ENERGY: 8178000 612.0304 1794.7868 1758.5237 99.4052 -212659.0386 18473.5599 0.0000 0.0000 34661.4568 -155259.2757 300.6021 -189920.7325 -155159.4948 300.0235 28.5535 59.3562 560939.8972 3.8861 3.8191 PRESSURE: 8179000 -153.503 -29.8578 -151.651 -29.8571 99.9806 68.8446 -151.651 68.845 139.846 GPRESSURE: 8179000 -114.308 -32.4676 -59.7557 -102.011 163.856 122.598 -127.938 18.9758 140.797 PRESSAVG: 8179000 -12.0026 2.48007 10.4308 2.48003 6.23327 27.9755 10.4308 27.9755 20.9559 GPRESSAVG: 8179000 -12.1021 2.98913 10.064 2.33851 6.46223 27.87 10.6991 28.3796 20.8658 TIMING: 8179000 CPU: 21267.7, 0.00256195/step Wall: 21267.7, 0.00256195/step, 1.29592 hours remaining, 213.097656 MB of memory in use. ENERGY: 8179000 599.6406 1788.6523 1751.4054 123.1012 -212388.2106 18303.4624 0.0000 0.0000 34194.6110 -155627.3376 296.5534 -189821.9486 -155537.7977 299.0392 28.7746 63.4485 561887.1791 5.0622 5.0753 PRESSURE: 8180000 77.0774 137.231 -0.121673 137.231 -258.302 -52.928 -0.121838 -52.9287 -58.0298 GPRESSURE: 8180000 115.768 135.384 86.7964 123.549 -197.488 -92.7395 13.2346 -59.5065 -49.1444 PRESSAVG: 8180000 2.58785 7.13042 -18.6488 7.13043 11.6218 8.78134 -18.6488 8.78135 1.49785 GPRESSAVG: 8180000 2.79244 6.33662 -18.4094 7.583 11.5921 8.37896 -18.8523 8.39485 1.44045 TIMING: 8180000 CPU: 21270.3, 0.00256964/step Wall: 21270.3, 0.00256964/step, 1.29909 hours remaining, 213.097656 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: 8180000 633.5386 1795.4193 1757.5494 105.7312 -212649.2737 18248.4410 0.0000 0.0000 34461.4364 -155647.1578 298.8674 -190108.5942 -155559.3073 298.5434 -79.7516 -43.6216 562242.0689 5.2358 5.2750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8180000 WRITING COORDINATES TO DCD FILE MD.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 ============== 21274.3 LDB: ============== END OF LOAD BALANCING =============== 21274.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21274.3 LDB: ============= START OF LOAD BALANCING ============== 21274.6 LDB: Largest compute 5841 load 0.024987 is 21.0% of average load 0.119208 LDB: Average compute 0.001331 is 1.1% of average load 0.119208 LDB: TIME 21274.6 LOAD: AVG 0.119208 MAX 0.167541 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 21274.6 LOAD: AVG 0.119208 MAX 0.167541 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 21274.6 LOAD: AVG 0.119208 MAX 0.167541 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 21274.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21274.6 PRESSURE: 8181000 291.252 64.9908 25.1885 64.9915 -0.428915 90.7478 25.1886 90.7474 -193.472 GPRESSURE: 8181000 293.171 56.5212 71.848 29.5581 18.1109 6.24331 39.9487 215.548 -105.762 PRESSAVG: 8181000 -5.40354 17.5836 -0.423811 17.5836 -13.3573 -7.09726 -0.423762 -7.09718 13.4607 GPRESSAVG: 8181000 -5.50718 17.8108 0.0367939 16.9703 -13.376 -7.18226 -0.566611 -6.8912 13.5518 TIMING: 8181000 CPU: 21272.9, 0.00259996/step Wall: 21272.9, 0.00259996/step, 1.3137 hours remaining, 211.359375 MB of memory in use. ENERGY: 8181000 615.0962 1840.9887 1730.7368 91.4029 -212897.4633 18452.8907 0.0000 0.0000 34451.8269 -155714.5211 298.7841 -190166.3480 -155619.5492 298.5230 32.4505 68.5066 561440.9149 -1.7667 -1.7771 PRESSURE: 8182000 186.429 71.9935 120.336 71.9942 78.4529 42.2792 120.336 42.2795 26.4067 GPRESSURE: 8182000 210.912 115.564 48.9722 134.102 136.975 22.3903 218.183 42.7461 49.8458 PRESSAVG: 8182000 28.9134 -5.05575 9.38741 -5.05572 10.5144 -22.2088 9.3874 -22.2088 -39.3281 GPRESSAVG: 8182000 29.1353 -5.21304 9.0126 -4.70937 10.3974 -21.6246 9.73203 -22.674 -39.2345 TIMING: 8182000 CPU: 21275.5, 0.00256824/step Wall: 21275.5, 0.00256824/step, 1.29696 hours remaining, 211.359375 MB of memory in use. ENERGY: 8182000 627.5080 1832.8738 1730.8629 99.0691 -212968.7819 18537.7199 0.0000 0.0000 34487.5611 -155653.1871 299.0940 -190140.7482 -155564.8708 298.4575 97.0963 132.5777 559789.6893 0.0332 0.0994 PRESSURE: 8183000 -157.81 102.424 -37.1049 102.423 45.8044 -219.946 -37.1036 -219.946 -80.4695 GPRESSURE: 8183000 -92.9111 104.068 -72.1123 52.3739 75.1087 -211.896 11.6426 -166.286 -79.0975 PRESSAVG: 8183000 62.9956 -7.94844 5.44885 -7.94843 -37.6727 7.9025 5.44887 7.90249 -3.05491 GPRESSAVG: 8183000 62.9114 -8.10583 5.58643 -7.74459 -37.4746 7.62354 5.73499 8.26662 -3.06295 TIMING: 8183000 CPU: 21278, 0.00256759/step Wall: 21278, 0.00256759/step, 1.29592 hours remaining, 211.359375 MB of memory in use. ENERGY: 8183000 612.3524 1777.2872 1713.0173 101.6843 -212206.7752 18111.3763 0.0000 0.0000 34527.5566 -155363.5011 299.4409 -189891.0577 -155272.7048 299.1139 -64.1584 -32.3000 562137.0029 7.4227 7.4580 PRESSURE: 8184000 71.8536 -68.4733 -21.3993 -68.4738 109.479 -4.11921 -21.4 -4.11983 230.142 GPRESSURE: 8184000 138.635 29.7242 14.0264 -59.3757 153.151 -18.4263 1.75727 46.9949 229.901 PRESSAVG: 8184000 2.05582 -17.8033 -10.2697 -17.8033 7.17127 -15.3779 -10.2698 -15.3779 0.791001 GPRESSAVG: 8184000 2.07508 -17.2075 -9.83743 -18.2602 6.97912 -14.8583 -10.8021 -15.7392 0.814486 TIMING: 8184000 CPU: 21280.6, 0.00256179/step Wall: 21280.6, 0.00256179/step, 1.29228 hours remaining, 211.359375 MB of memory in use. ENERGY: 8184000 591.2886 1778.3916 1722.1327 103.4267 -212417.4504 18430.7866 0.0000 0.0000 34583.9107 -155207.5135 299.9296 -189791.4242 -155113.5228 299.2039 137.1583 173.8960 561133.6055 3.3394 3.2896 LDB: ============= START OF LOAD BALANCING ============== 21284.6 LDB: ============== END OF LOAD BALANCING =============== 21284.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21284.6 LDB: ============= START OF LOAD BALANCING ============== 21284.9 LDB: Largest compute 5841 load 0.025231 is 21.2% of average load 0.119191 LDB: Average compute 0.001332 is 1.1% of average load 0.119191 LDB: TIME 21284.9 LOAD: AVG 0.119191 MAX 0.164297 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.328 MB LDB: TIME 21284.9 LOAD: AVG 0.119191 MAX 0.164297 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: TIME 21284.9 LOAD: AVG 0.119191 MAX 0.164297 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21284.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21284.9 WRITING COORDINATES TO DCD FILE MD.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: 8185000 78.9722 -96.7938 166.793 -96.7936 210.26 86.8326 166.792 86.8338 80.2252 GPRESSURE: 8185000 89.7509 -138.828 75.5951 -98.025 320.801 23.6949 141.746 134.198 62.6657 PRESSAVG: 8185000 -3.61494 -9.37298 19.3713 -9.37299 23.3376 16.6518 19.3713 16.6519 -10.6665 GPRESSAVG: 8185000 -3.53323 -9.77741 19.0546 -9.19457 23.1422 16.5088 19.3696 17.0866 -10.6647 TIMING: 8185000 CPU: 21284.6, 0.00405751/step Wall: 21284.6, 0.00405751/step, 2.04566 hours remaining, 213.035156 MB of memory in use. ENERGY: 8185000 603.0789 1790.9212 1721.5029 101.6997 -212392.7525 18476.6468 0.0000 0.0000 34605.2618 -155093.6413 300.1148 -189698.9031 -155002.3297 299.6355 123.1525 157.7392 563222.1318 3.0187 2.9814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8185000 PRESSURE: 8186000 -183.522 -46.0653 105.897 -46.066 119.157 126.678 105.897 126.678 -7.08001 GPRESSURE: 8186000 -175.205 -51.8778 46.2537 -15.3011 166.03 130.428 175.812 63.24 48.1116 PRESSAVG: 8186000 28.5074 -5.6478 -0.750465 -5.6478 4.35281 -32.7044 -0.750456 -32.7044 -21.8717 GPRESSAVG: 8186000 28.4208 -5.2719 -0.801368 -5.86103 4.45875 -32.5967 -0.674205 -32.5863 -21.7504 TIMING: 8186000 CPU: 21287.2, 0.00256973/step Wall: 21287.2, 0.00256973/step, 1.29486 hours remaining, 213.035156 MB of memory in use. ENERGY: 8186000 576.4429 1752.1157 1772.1634 113.9211 -212227.0279 18126.5206 0.0000 0.0000 34703.9495 -155181.9147 300.9706 -189885.8642 -155089.3805 299.6744 -23.8152 12.9791 560759.0649 3.6628 3.7097 PRESSURE: 8187000 -208.721 147.601 53.1496 147.602 90.4069 -2.22492 53.1501 -2.22395 115.708 GPRESSURE: 8187000 -153.341 93.2661 -22.7403 107.374 50.5415 -34.358 126.203 -45.4885 203.975 PRESSAVG: 8187000 18.0771 -2.75843 7.3167 -2.7584 -5.93801 10.7986 7.31671 10.7985 -7.25064 GPRESSAVG: 8187000 18.366 -2.7075 7.41543 -2.64471 -5.94709 10.6429 7.31213 11.1791 -7.27812 TIMING: 8187000 CPU: 21289.8, 0.00256515/step Wall: 21289.8, 0.00256515/step, 1.29184 hours remaining, 213.035156 MB of memory in use. ENERGY: 8187000 645.3076 1799.2665 1750.8637 105.2146 -212328.4520 18201.5850 0.0000 0.0000 34375.7056 -155450.5090 298.1239 -189826.2146 -155360.1141 299.8535 -0.8687 33.7253 561563.4012 1.6295 1.7136 PRESSURE: 8188000 246.139 37.0103 -25.4314 37.011 -92.315 -17.9324 -25.4323 -17.9321 -172.432 GPRESSURE: 8188000 292.057 121.47 -64.4904 39.4224 -87.8485 -11.2565 -63.4146 -3.96461 -121.249 PRESSAVG: 8188000 28.3755 -1.755 1.27503 -1.75499 -31.2497 -39.1477 1.27507 -39.1477 16.9618 GPRESSAVG: 8188000 28.0919 -2.22675 0.981547 -1.73366 -31.0547 -38.8036 1.64259 -39.5091 17.1317 TIMING: 8188000 CPU: 21292.4, 0.00257735/step Wall: 21292.4, 0.00257735/step, 1.29727 hours remaining, 213.035156 MB of memory in use. ENERGY: 8188000 585.8776 1792.8015 1759.1403 104.8743 -212229.9084 18300.4119 0.0000 0.0000 34287.8911 -155398.9117 297.3624 -189686.8028 -155301.7114 298.6026 -6.2029 27.6533 561695.5231 4.6959 4.7230 LDB: ============= START OF LOAD BALANCING ============== 21296.4 LDB: ============== END OF LOAD BALANCING =============== 21296.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21296.4 LDB: ============= START OF LOAD BALANCING ============== 21296.6 LDB: Largest compute 5841 load 0.024971 is 21.0% of average load 0.119092 LDB: Average compute 0.001340 is 1.1% of average load 0.119092 LDB: TIME 21296.7 LOAD: AVG 0.119092 MAX 0.165873 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.613 MB LDB: TIME 21296.7 LOAD: AVG 0.119092 MAX 0.165873 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.812 MB LDB: TIME 21296.7 LOAD: AVG 0.119092 MAX 0.165873 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21296.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21296.7 PRESSURE: 8189000 11.6946 -28.028 -37.1977 -28.0275 -216.81 -68.8405 -37.1972 -68.8392 134.52 GPRESSURE: 8189000 27.3827 -59.819 -72.5083 -29.1478 -176.945 -41.8008 -34.3488 -9.9506 169.828 PRESSAVG: 8189000 4.23508 -9.43273 20.679 -9.43278 1.08736 -10.4949 20.679 -10.4949 1.58713 GPRESSAVG: 8189000 4.25034 -9.23128 20.7727 -9.49447 1.24557 -10.6445 20.6435 -10.3934 1.26964 TIMING: 8189000 CPU: 21294.9, 0.0025812/step Wall: 21294.9, 0.0025812/step, 1.29848 hours remaining, 212.250000 MB of memory in use. ENERGY: 8189000 582.6697 1777.2738 1740.7085 117.6253 -212161.8298 18194.7426 0.0000 0.0000 34666.4286 -155082.3813 300.6452 -189748.8099 -154986.1403 299.5142 -23.5319 6.7549 561773.4201 2.3032 2.2552 PRESSURE: 8190000 39.6802 165.254 129.939 165.253 -103.667 -37.2815 129.94 -37.2818 -35.0938 GPRESSURE: 8190000 64.3899 113.36 103.204 126.685 -25.1097 -61.5857 184.367 -8.24355 -21.7354 PRESSAVG: 8190000 -9.41741 7.94351 15.856 7.94351 10.5742 19.7024 15.856 19.7024 10.2309 GPRESSAVG: 8190000 -9.07784 7.75451 15.83 7.5772 10.52 19.7724 16.222 19.6216 10.3736 TIMING: 8190000 CPU: 21297.5, 0.00256946/step Wall: 21297.5, 0.00256946/step, 1.29187 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: 8190000 607.2471 1814.6941 1734.1407 102.9605 -211969.1071 18159.0169 0.0000 0.0000 34519.6666 -155031.3812 299.3724 -189551.0478 -154945.0007 299.8186 -33.0269 5.8482 562701.0194 3.7959 3.9386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8190000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8190000 WRITING COORDINATES TO RESTART FILE AT STEP 8190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8191000 247.568 -56.4252 -124.129 -56.4259 286.476 -91.8988 -124.129 -91.8982 -34.1898 GPRESSURE: 8191000 296.708 -45.5335 -96.7645 -68.888 299.149 -55.9048 -130.402 -102.816 -12.0838 PRESSAVG: 8191000 4.99945 27.0129 1.22395 27.0129 -9.44913 22.5049 1.22393 22.5049 -5.78328 GPRESSAVG: 8191000 4.86613 27.3957 1.24714 27.1807 -9.35936 22.4164 1.46936 22.8533 -5.70552 TIMING: 8191000 CPU: 21300.1, 0.00259502/step Wall: 21300.1, 0.00259502/step, 1.304 hours remaining, 212.250000 MB of memory in use. ENERGY: 8191000 595.8527 1799.7295 1726.9858 111.1813 -212693.2874 18669.6287 0.0000 0.0000 34363.9266 -155425.9828 298.0218 -189789.9094 -155330.1443 299.7508 166.6181 194.5913 563059.2605 -3.4110 -3.3996 PRESSURE: 8192000 7.05911 -74.097 97.5078 -74.0976 95.3871 -236.231 97.5078 -236.229 13.801 GPRESSURE: 8192000 63.2591 -141.092 122.584 -8.47458 112.064 -284.413 105.971 -181.42 57.8455 PRESSAVG: 8192000 31.4322 -4.73644 10.149 -4.73642 -7.77296 -29.5463 10.149 -29.5463 -26.2411 GPRESSAVG: 8192000 31.4103 -4.97041 10.4392 -4.63951 -7.83134 -29.326 9.98726 -29.4085 -26.3606 TIMING: 8192000 CPU: 21302.7, 0.00257427/step Wall: 21302.7, 0.00257427/step, 1.29286 hours remaining, 212.250000 MB of memory in use. ENERGY: 8192000 573.1842 1756.6576 1739.2431 111.6762 -212694.1866 18337.4762 0.0000 0.0000 34437.5563 -155738.3931 298.6603 -190175.9494 -155647.4237 298.6203 38.7491 77.7229 561006.0218 -0.8606 -0.9272 LDB: ============= START OF LOAD BALANCING ============== 21306.7 LDB: ============== END OF LOAD BALANCING =============== 21306.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21306.7 LDB: ============= START OF LOAD BALANCING ============== 21307 LDB: Largest compute 5841 load 0.025775 is 21.6% of average load 0.119154 LDB: Average compute 0.001344 is 1.1% of average load 0.119154 LDB: TIME 21307 LOAD: AVG 0.119154 MAX 0.164516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.215 MB LDB: TIME 21307 LOAD: AVG 0.119154 MAX 0.164516 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: TIME 21307 LOAD: AVG 0.119154 MAX 0.164516 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21307 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21307 PRESSURE: 8193000 -1.36996 -56.0998 -93.1772 -56.1007 -36.3079 -120.807 -93.1772 -120.807 106.163 GPRESSURE: 8193000 85.4632 -70.7285 -12.6518 -7.51703 -81.0892 -146.604 -107.933 -22.9331 170.429 PRESSAVG: 8193000 34.8079 -14.46 2.62097 -14.46 -1.74279 -4.9828 2.62098 -4.98285 -22.3238 GPRESSAVG: 8193000 34.8078 -13.9952 2.37235 -14.9474 -2.01195 -4.88119 2.58576 -4.78408 -22.0353 TIMING: 8193000 CPU: 21305.3, 0.00258794/step Wall: 21305.3, 0.00258794/step, 1.299 hours remaining, 211.156250 MB of memory in use. ENERGY: 8193000 582.6424 1728.4004 1755.9435 105.2675 -212355.9884 18091.7350 0.0000 0.0000 34743.7592 -155348.2404 301.3159 -190091.9996 -155260.1606 298.9533 22.8285 58.2678 560650.7154 3.5804 3.5868 PRESSURE: 8194000 -20.1965 -33.0318 18.939 -33.0327 223.198 33.5354 18.9394 33.536 9.22387 GPRESSURE: 8194000 -2.88041 -46.0615 -50.0227 -87.8338 255.623 116.756 17.6204 4.09095 65.558 PRESSAVG: 8194000 15.5221 22.7336 6.34698 22.7336 -40.4515 18.1886 6.34699 18.1886 22.853 GPRESSAVG: 8194000 15.5704 22.5927 6.12485 23.0095 -40.4344 18.4192 6.61325 18.0855 22.7986 TIMING: 8194000 CPU: 21307.8, 0.00257005/step Wall: 21307.8, 0.00257005/step, 1.28931 hours remaining, 211.156250 MB of memory in use. ENERGY: 8194000 615.4623 1767.8481 1701.4815 84.2132 -212297.0884 18236.9117 0.0000 0.0000 34463.6279 -155427.5437 298.8865 -189891.1716 -155333.3064 299.5479 70.7418 106.1002 560513.6020 -0.6921 -0.6884 PRESSURE: 8195000 -224.291 -195.581 -190.397 -195.582 -166.027 -41.4106 -190.398 -41.4114 -199.586 GPRESSURE: 8195000 -162.967 -256.771 -216.683 -174.389 -125.376 -4.10218 -187.475 -50.3762 -201.908 PRESSAVG: 8195000 23.6865 17.4632 24.9483 17.4632 -3.92225 36.4516 24.9483 36.4516 12.0703 GPRESSAVG: 8195000 23.6992 17.337 25.1198 17.6884 -3.96965 36.1321 24.6074 36.252 12.2299 TIMING: 8195000 CPU: 21310.4, 0.00257242/step Wall: 21310.4, 0.00257242/step, 1.28978 hours remaining, 211.156250 MB of memory in use. ENERGY: 8195000 615.4594 1795.9957 1730.0750 104.1848 -211642.1455 17965.4978 0.0000 0.0000 34420.4263 -155010.5066 298.5118 -189430.9329 -154913.3855 299.4307 -196.6347 -163.4171 563537.7607 10.6115 10.6532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8195000 WRITING COORDINATES TO DCD FILE MD.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 -107.231 -8.02144 -106.338 -8.0214 146.57 -26.2114 -106.339 -26.2125 -275.331 GPRESSURE: 8196000 -71.5881 40.2256 -116.363 -42.3521 189.97 -76.8851 -64.7823 -7.68599 -253.222 PRESSAVG: 8196000 23.5859 -4.467 -16.2775 -4.467 3.23706 9.86062 -16.2775 9.86058 -5.8461 GPRESSAVG: 8196000 23.6033 -4.63426 -15.8835 -4.73671 3.24517 9.87438 -16.1831 9.7945 -5.80989 TIMING: 8196000 CPU: 21313, 0.00259556/step Wall: 21313, 0.00259556/step, 1.30066 hours remaining, 211.156250 MB of memory in use. ENERGY: 8196000 600.6103 1802.3588 1724.8133 91.8348 -212065.5250 18231.5239 0.0000 0.0000 34698.4496 -154915.9344 300.9229 -189614.3840 -154815.9542 300.7076 -78.6639 -44.9467 563802.5868 6.9923 7.0128 LDB: ============= START OF LOAD BALANCING ============== 21317 LDB: ============== END OF LOAD BALANCING =============== 21317 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21317 LDB: ============= START OF LOAD BALANCING ============== 21317.3 LDB: Largest compute 5841 load 0.024664 is 20.7% of average load 0.119181 LDB: Average compute 0.001338 is 1.1% of average load 0.119181 LDB: TIME 21317.3 LOAD: AVG 0.119181 MAX 0.166211 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.676 MB LDB: TIME 21317.3 LOAD: AVG 0.119181 MAX 0.166211 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: TIME 21317.3 LOAD: AVG 0.119181 MAX 0.166211 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21317.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21317.3 PRESSURE: 8197000 -115.431 -19.5877 114.302 -19.5867 112.408 73.8156 114.302 73.8174 -63.845 GPRESSURE: 8197000 -49.9117 14.0315 29.3232 -14.1606 102.766 84.0971 106.896 27.1886 -9.81425 PRESSAVG: 8197000 -20.9587 -29.8963 -15.0058 -29.8962 -22.5797 34.854 -15.0058 34.854 29.3739 GPRESSAVG: 8197000 -20.8558 -30.282 -14.5968 -29.1876 -22.4402 34.8093 -15.48 34.8613 29.1481 TIMING: 8197000 CPU: 21315.6, 0.00258795/step Wall: 21315.6, 0.00258795/step, 1.29613 hours remaining, 211.156250 MB of memory in use. ENERGY: 8197000 629.7306 1730.0825 1713.8052 99.2714 -212357.6598 18271.5900 0.0000 0.0000 34627.0133 -155286.1669 300.3034 -189913.1802 -155189.5254 300.0245 -22.2894 14.3468 561912.0494 -4.7215 -4.7160 PRESSURE: 8198000 -0.528405 46.1685 -39.6954 46.1696 318.971 -55.0784 -39.6942 -55.0778 -87.781 GPRESSURE: 8198000 52.659 46.0451 -47.3323 44.975 315.464 54.09 -143.316 -41.6543 -41.6254 PRESSAVG: 8198000 -8.90331 29.0973 22.1476 29.0973 -18.1775 12.5883 22.1477 12.5883 11.9665 GPRESSAVG: 8198000 -8.94367 29.3272 21.1546 28.4772 -18.1943 12.717 22.8302 12.5582 11.9248 TIMING: 8198000 CPU: 21318.2, 0.00256487/step Wall: 21318.2, 0.00256487/step, 1.28386 hours remaining, 211.359375 MB of memory in use. ENERGY: 8198000 593.4571 1818.9432 1700.5301 100.0559 -212886.1571 18533.1571 0.0000 0.0000 34574.5874 -155565.4263 299.8488 -190140.0137 -155463.8903 299.2519 76.8873 108.8324 561499.2746 -5.0381 -5.0710 PRESSURE: 8199000 -196.322 -39.8378 96.1318 -39.8376 -11.5541 -18.5437 96.1313 -18.5433 -199.46 GPRESSURE: 8199000 -189.411 -62.2794 76.4197 -40.146 71.9384 -33.2212 79.8852 -31.9719 -175.334 PRESSAVG: 8199000 40.211 15.3793 -0.532576 15.3793 -31.7011 21.3436 -0.532542 21.3437 -8.11391 GPRESSAVG: 8199000 39.9721 15.7454 0.142177 15.3872 -31.56 21.1819 -0.783708 21.5967 -8.02843 TIMING: 8199000 CPU: 21320.7, 0.00255893/step Wall: 21320.7, 0.00255893/step, 1.28018 hours remaining, 211.359375 MB of memory in use. ENERGY: 8199000 600.6286 1789.0080 1744.2206 92.8810 -212589.3955 18126.3766 0.0000 0.0000 34726.6864 -155509.5943 301.1678 -190236.2807 -155415.4012 299.2802 -135.7787 -97.6022 560163.9448 0.1320 0.1279 PRESSURE: 8200000 142.828 -39.9622 -119.459 -39.9616 -235.065 114.893 -119.459 114.892 -136.6 GPRESSURE: 8200000 159.926 -31.1244 -101.596 37.9553 -183.8 62.9141 -175.572 80.472 -116.043 PRESSAVG: 8200000 -13.3996 2.06419 2.45064 2.06423 25.7417 21.6293 2.45058 21.6293 -12.8619 GPRESSAVG: 8200000 -13.5437 1.94675 2.23821 2.66764 25.6965 21.7601 2.59546 21.2706 -12.7052 TIMING: 8200000 CPU: 21323.3, 0.00256311/step Wall: 21323.3, 0.00256311/step, 1.28156 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: 8200000 627.3965 1802.8342 1721.8345 115.1276 -212278.6235 18147.7189 0.0000 0.0000 34419.9179 -155443.7937 298.5074 -189863.7117 -155350.9392 299.3204 -76.2792 -46.6390 560517.4984 -0.1733 -0.1841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8200000 WRITING COORDINATES TO DCD FILE MD.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 ============== 21327.4 LDB: ============== END OF LOAD BALANCING =============== 21327.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21327.4 LDB: ============= START OF LOAD BALANCING ============== 21327.7 LDB: Largest compute 5841 load 0.024834 is 20.8% of average load 0.119161 LDB: Average compute 0.001341 is 1.1% of average load 0.119161 LDB: TIME 21327.7 LOAD: AVG 0.119161 MAX 0.162967 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.414 MB LDB: TIME 21327.7 LOAD: AVG 0.119161 MAX 0.162967 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: TIME 21327.7 LOAD: AVG 0.119161 MAX 0.162967 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: ============== END OF LOAD BALANCING =============== 21327.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21327.7 PRESSURE: 8201000 -86.8362 -80.5026 37.7554 -80.5031 98.9353 -14.4 37.7561 -14.3996 201.29 GPRESSURE: 8201000 -64.2262 -38.5964 55.3565 -123.763 153.205 19.7212 -8.1029 45.0728 227.641 PRESSAVG: 8201000 -4.95987 -8.62752 -13.6171 -8.62753 5.70182 12.6102 -13.6171 12.6102 3.97496 GPRESSAVG: 8201000 -4.98266 -8.8644 -13.5739 -8.38885 5.60864 12.3529 -13.8429 12.8839 3.97098 TIMING: 8201000 CPU: 21326, 0.00269665/step Wall: 21326, 0.00269665/step, 1.34757 hours remaining, 212.699219 MB of memory in use. ENERGY: 8201000 592.7227 1778.3302 1746.6632 102.3693 -212564.2865 18336.3786 0.0000 0.0000 34421.8957 -155585.9267 298.5245 -190007.8224 -155497.4833 298.8622 71.1298 105.5399 560834.1005 1.5723 1.5323 PRESSURE: 8202000 -145.909 121.677 -6.77631 121.675 -86.831 73.5768 -6.77698 73.5775 -323.215 GPRESSURE: 8202000 -101.535 131.06 52.2963 109.013 -106.312 43.8161 26.4328 87.2862 -254.213 PRESSAVG: 8202000 4.78224 -17.8148 4.95693 -17.8148 2.97544 12.4972 4.95694 12.4972 -15.5668 GPRESSAVG: 8202000 4.84281 -17.7825 5.10379 -18.0763 2.89133 12.2334 5.26989 12.3484 -15.6111 TIMING: 8202000 CPU: 21328.5, 0.00256274/step Wall: 21328.5, 0.00256274/step, 1.27995 hours remaining, 212.769531 MB of memory in use. ENERGY: 8202000 612.4667 1804.7630 1744.1183 94.1509 -211883.4125 18113.6392 0.0000 0.0000 34518.0085 -154996.2659 299.3581 -189514.2744 -154905.0499 299.7036 -185.3183 -154.0197 562967.5589 -2.6030 -2.6256 PRESSURE: 8203000 2.59613 -194.372 -23.7337 -194.373 -178.068 105.162 -23.7316 105.161 203.869 GPRESSURE: 8203000 14.5445 -224.835 -14.7968 -252.707 -103.865 91.9817 -3.66824 109.695 212.198 PRESSAVG: 8203000 -0.807044 -24.7563 3.91328 -24.7563 17.7258 13.4257 3.91329 13.4257 -14.7184 GPRESSAVG: 8203000 -0.582751 -25.2226 3.68847 -24.3963 17.728 13.9709 3.84203 12.8522 -15.0502 TIMING: 8203000 CPU: 21331.1, 0.00255828/step Wall: 21331.1, 0.00255828/step, 1.27701 hours remaining, 212.769531 MB of memory in use. ENERGY: 8203000 609.3096 1793.0780 1739.0727 94.0111 -212091.4471 18227.6779 0.0000 0.0000 34570.4534 -155057.8444 299.8129 -189628.2978 -154959.3260 300.6903 9.4655 40.9592 562054.0253 0.7335 0.6983 PRESSURE: 8204000 158.673 82.0458 171.98 82.0465 126.827 -49.5148 171.981 -49.5146 269.571 GPRESSURE: 8204000 180.969 93.4463 169.135 81.2403 250.935 -63.9983 183.873 -93.5613 210.224 PRESSAVG: 8204000 14.0853 -18.685 -1.43078 -18.685 10.7954 5.13345 -1.43081 5.13343 -0.885136 GPRESSAVG: 8204000 13.7646 -18.5372 -1.18086 -18.8362 11.179 5.60566 -1.57617 5.30047 -0.8937 TIMING: 8204000 CPU: 21333.7, 0.00257711/step Wall: 21333.7, 0.00257711/step, 1.28569 hours remaining, 212.769531 MB of memory in use. ENERGY: 8204000 585.8128 1782.4943 1728.0665 105.7495 -212533.2547 18486.2669 0.0000 0.0000 34420.0295 -155424.8352 298.5083 -189844.8647 -155333.0971 299.0911 185.0234 214.0428 562721.3106 7.9985 8.0167 LDB: ============= START OF LOAD BALANCING ============== 21337.7 LDB: ============== END OF LOAD BALANCING =============== 21337.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21337.7 LDB: ============= START OF LOAD BALANCING ============== 21338 LDB: Largest compute 5841 load 0.023063 is 19.4% of average load 0.119126 LDB: Average compute 0.001336 is 1.1% of average load 0.119126 LDB: TIME 21338 LOAD: AVG 0.119126 MAX 0.166479 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 21338 LOAD: AVG 0.119126 MAX 0.166479 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 21338 LOAD: AVG 0.119126 MAX 0.166479 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: ============== END OF LOAD BALANCING =============== 21338 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21338 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8205000 WRITING COORDINATES TO RESTART FILE AT STEP 8205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8205000 -119.623 -162.802 167.592 -162.801 -32.6748 -76.5384 167.591 -76.5385 -92.9232 GPRESSURE: 8205000 -78.8897 -216.632 180.216 -201.371 15.5362 8.71567 188.39 -100.965 -73.1127 PRESSAVG: 8205000 21.0952 -24.9557 17.2959 -24.9557 -7.4219 13.175 17.2959 13.175 -14.0167 GPRESSAVG: 8205000 21.216 -25.0855 17.2394 -24.9826 -7.48912 12.5467 17.4337 13.4066 -13.8572 TIMING: 8205000 CPU: 21336.3, 0.00261627/step Wall: 21336.3, 0.00261627/step, 1.3045 hours remaining, 213.093750 MB of memory in use. ENERGY: 8205000 588.4347 1762.5422 1741.6027 105.7788 -212613.6065 18197.5270 0.0000 0.0000 34275.3814 -155942.3398 297.2539 -190217.7212 -155843.8033 298.7646 -81.7404 -45.4887 561426.7392 -0.1144 -0.0434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8205000 PRESSURE: 8206000 -40.1565 95.1396 -99.189 95.1399 293.553 -168.879 -99.1888 -168.879 -4.03882 GPRESSURE: 8206000 -15.4776 61.902 -78.1295 43.078 285.813 -130.338 -50.9917 -215.209 76.055 PRESSAVG: 8206000 46.5901 0.0333813 32.8294 0.0333855 -47.4539 -10.0372 32.8294 -10.0372 17.4427 GPRESSAVG: 8206000 46.6124 -0.111194 33.0344 -0.268751 -47.8016 -9.6955 33.2289 -10.0335 17.3848 TIMING: 8206000 CPU: 21338.9, 0.00257214/step Wall: 21338.9, 0.00257214/step, 1.28178 hours remaining, 213.093750 MB of memory in use. ENERGY: 8206000 614.9441 1810.8917 1705.2979 105.4261 -212846.5623 18475.3025 0.0000 0.0000 34510.0880 -155624.6119 299.2894 -190134.7000 -155534.5295 298.4092 83.1191 115.4634 561591.4713 5.5263 5.3985 PRESSURE: 8207000 -203.205 153.618 -97.1951 153.618 -116.308 34.0538 -97.1947 34.0541 174.874 GPRESSURE: 8207000 -154.794 184.714 -52.3847 137.505 -24.6613 -57.0286 -120.596 149.906 146.043 PRESSAVG: 8207000 -8.58017 -14.2656 37.7166 -14.2656 11.2256 -23.9466 37.7166 -23.9466 25.3638 GPRESSAVG: 8207000 -8.62802 -14.1192 37.2467 -14.2099 11.4365 -23.9364 37.2473 -23.8625 25.2148 TIMING: 8207000 CPU: 21341.4, 0.0025721/step Wall: 21341.4, 0.0025721/step, 1.28105 hours remaining, 213.093750 MB of memory in use. ENERGY: 8207000 597.7374 1781.5263 1716.0509 104.7493 -212390.1377 18202.4622 0.0000 0.0000 34441.7896 -155545.8221 298.6971 -189987.6117 -155451.7216 298.8550 -48.2127 -11.1374 562362.8315 9.3364 9.3411 PRESSURE: 8208000 -31.9873 -74.0332 -50.357 -74.0318 99.1814 60.6893 -50.3573 60.6889 104.08 GPRESSURE: 8208000 -9.57339 6.80372 -33.5208 -169.708 126.652 66.1253 -42.0447 139.933 152.748 PRESSAVG: 8208000 24.9181 -1.30166 7.61942 -1.3017 5.31071 15.3317 7.61944 15.3317 -22.8526 GPRESSAVG: 8208000 24.7123 -1.23986 8.08701 -1.48239 5.31852 15.3324 7.70633 15.493 -22.6203 TIMING: 8208000 CPU: 21344, 0.00256289/step Wall: 21344, 0.00256289/step, 1.27575 hours remaining, 213.093750 MB of memory in use. ENERGY: 8208000 587.0098 1734.4796 1740.8263 106.2842 -212361.5985 18314.9749 0.0000 0.0000 34240.2099 -155637.8138 296.9489 -189878.0237 -155540.9579 298.4954 57.0914 89.9424 561321.3195 2.4587 2.4702 LDB: ============= START OF LOAD BALANCING ============== 21348 LDB: ============== END OF LOAD BALANCING =============== 21348 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21348 LDB: ============= START OF LOAD BALANCING ============== 21348.3 LDB: Largest compute 5841 load 0.024210 is 20.3% of average load 0.119103 LDB: Average compute 0.001339 is 1.1% of average load 0.119103 LDB: TIME 21348.3 LOAD: AVG 0.119103 MAX 0.163033 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.918 MB LDB: TIME 21348.3 LOAD: AVG 0.119103 MAX 0.163033 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: TIME 21348.3 LOAD: AVG 0.119103 MAX 0.163033 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: ============== END OF LOAD BALANCING =============== 21348.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21348.3 PRESSURE: 8209000 49.3082 -19.6616 48.6025 -19.6623 83.2653 -84.7158 48.6023 -84.7152 -40.5908 GPRESSURE: 8209000 59.1339 8.26948 -24.8239 -30.4309 118.477 -30.9144 113.136 -166.345 4.93305 PRESSAVG: 8209000 -6.7825 3.28144 -2.42881 3.28142 15.6837 -45.0833 -2.4288 -45.0834 8.06672 GPRESSAVG: 8209000 -6.98271 3.49326 -2.71855 3.43936 16.0325 -45.3761 -2.70999 -45.2324 7.9133 TIMING: 8209000 CPU: 21346.6, 0.00258248/step Wall: 21346.6, 0.00258248/step, 1.28479 hours remaining, 211.156250 MB of memory in use. ENERGY: 8209000 586.1058 1786.4632 1720.7422 107.0424 -212350.5148 18309.8433 0.0000 0.0000 34275.9031 -155564.4148 297.2584 -189840.3179 -155466.8175 298.8048 30.6609 60.8480 561191.3074 5.6560 5.6544 PRESSURE: 8210000 -225.295 -22.5183 24.7391 -22.5179 -49.2009 50.6296 24.739 50.6287 -54.7525 GPRESSURE: 8210000 -225.236 -17.4269 45.1877 -32.6599 30.4646 38.7234 -9.14608 46.5349 -23.877 PRESSAVG: 8210000 5.17648 -38.7261 9.29407 -38.726 2.82437 14.289 9.29408 14.2891 8.65384 GPRESSAVG: 8210000 5.2203 -39.3215 9.16537 -38.4587 2.41071 14.9614 9.55514 14.0088 8.84797 TIMING: 8210000 CPU: 21349.2, 0.00257547/step Wall: 21349.2, 0.00257547/step, 1.28058 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: 8210000 583.2162 1760.3734 1739.8856 85.1755 -212431.7155 18269.2751 0.0000 0.0000 34572.7971 -155420.9926 299.8332 -189993.7897 -155323.8736 298.7963 -109.7495 -72.8830 562138.4289 5.5516 5.4930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8210000 WRITING COORDINATES TO DCD FILE MD.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: 8211000 129.802 91.1771 29.6961 91.1763 -319.547 54.3547 29.6953 54.354 -197.228 GPRESSURE: 8211000 171.449 99.4928 43.924 39.049 -246.014 91.0904 52.4975 6.29302 -209.641 PRESSAVG: 8211000 38.3564 10.5187 -13.9888 10.5187 -10.5638 -30.0388 -13.9888 -30.0388 -30.2861 GPRESSAVG: 8211000 38.3155 11.2823 -14.0222 10.0508 -10.5577 -30.5279 -13.9183 -29.8523 -30.4809 TIMING: 8211000 CPU: 21351.7, 0.00257993/step Wall: 21351.7, 0.00257993/step, 1.28208 hours remaining, 211.359375 MB of memory in use. ENERGY: 8211000 615.8010 1805.6095 1782.1738 116.2584 -212577.2106 18305.4890 0.0000 0.0000 34504.0533 -155447.8256 299.2370 -189951.8789 -155349.5027 298.9851 -128.9913 -94.7353 563002.8184 -0.8312 -0.9077 PRESSURE: 8212000 98.7215 186.888 132.94 186.887 -61.2538 42.8095 132.94 42.8089 -38.1672 GPRESSURE: 8212000 91.4475 231.452 149.479 149.151 29.9444 -43.0765 134.125 128.518 -26.5727 PRESSAVG: 8212000 35.1104 -19.2747 -6.167 -19.2747 -50.1487 -0.249379 -6.16702 -0.249402 17.5089 GPRESSAVG: 8212000 34.9898 -19.3325 -6.15475 -19.0107 -50.1253 0.353029 -6.39269 -0.0524649 17.6303 TIMING: 8212000 CPU: 21354.3, 0.00256896/step Wall: 21354.3, 0.00256896/step, 1.27592 hours remaining, 211.359375 MB of memory in use. ENERGY: 8212000 635.5895 1746.8363 1724.6223 109.5419 -212397.9827 18249.9042 0.0000 0.0000 34559.3177 -155372.1708 299.7163 -189931.4885 -155276.0441 298.9698 -0.2332 31.6064 561902.2163 0.8235 0.8316 LDB: ============= START OF LOAD BALANCING ============== 21358.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21358.3 LDB: =============== DONE WITH MIGRATION ================ 21358.3 LDB: ============= START OF LOAD BALANCING ============== 21358.6 LDB: Largest compute 5841 load 0.025086 is 21.0% of average load 0.119234 LDB: Average compute 0.001341 is 1.1% of average load 0.119234 LDB: TIME 21358.6 LOAD: AVG 0.119234 MAX 0.165313 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.387 MB LDB: TIME 21358.6 LOAD: AVG 0.119234 MAX 0.165313 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.406 MB LDB: TIME 21358.6 LOAD: AVG 0.119234 MAX 0.165313 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21358.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21358.6 PRESSURE: 8213000 -212.481 11.5001 -53.3581 11.4998 -326.969 -54.6705 -53.3596 -54.6701 -191.188 GPRESSURE: 8213000 -168.053 27.5659 -65.9588 -40.4299 -288.29 -105.714 4.02462 65.3425 -171.482 PRESSAVG: 8213000 39.4056 -12.0659 -5.665 -12.0658 -42.9956 2.44091 -5.66499 2.44092 -1.62249 GPRESSAVG: 8213000 39.4746 -12.1392 -5.60975 -12.1562 -43.3074 2.36261 -5.80837 2.26893 -1.56288 TIMING: 8213000 CPU: 21356.9, 0.0025745/step Wall: 21356.9, 0.0025745/step, 1.27795 hours remaining, 211.867188 MB of memory in use. ENERGY: 8213000 602.4804 1733.6336 1764.5264 99.3743 -211671.5003 17753.4198 0.0000 0.0000 34401.3212 -155316.7446 298.3461 -189718.0658 -155230.4232 299.1786 -243.5459 -209.2752 563152.7259 -1.7375 -1.7985 PRESSURE: 8214000 263.668 113.39 27.1403 113.39 228.601 82.54 27.1406 82.5396 -12.367 GPRESSURE: 8214000 277.269 134.961 23.9618 60.9353 230.468 111.641 97.6738 48.1556 70.1206 PRESSAVG: 8214000 26.7392 18.0224 -12.4446 18.0224 -3.62281 6.59244 -12.4446 6.5924 -3.46071 GPRESSAVG: 8214000 26.6112 17.7145 -12.3838 18.1602 -3.63207 6.25964 -12.4252 6.69869 -3.6827 TIMING: 8214000 CPU: 21359.4, 0.00256252/step Wall: 21359.4, 0.00256252/step, 1.2713 hours remaining, 211.867188 MB of memory in use. ENERGY: 8214000 608.8502 1773.4482 1760.7893 88.1122 -212834.7001 18551.0992 0.0000 0.0000 34485.8351 -155566.5661 299.0790 -190052.4011 -155472.2739 299.0859 159.9672 192.6192 560461.4405 6.5519 6.4321 WRITING VELOCITIES TO RESTART FILE AT STEP 8215000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8215000 WRITING COORDINATES TO RESTART FILE AT STEP 8215000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8215000 296.964 -4.31194 -33.31 -4.31165 136.591 -123.924 -33.3104 -123.923 239.969 GPRESSURE: 8215000 367.587 91.5207 36.8107 -82.1475 168.51 -116.865 -38.7217 -185.634 233.365 PRESSAVG: 8215000 -14.8025 -18.3885 7.03888 -18.3885 47.2209 -5.79305 7.03887 -5.79307 -39.3537 GPRESSAVG: 8215000 -14.7238 -18.2344 6.60948 -18.5637 47.0162 -5.90932 7.35964 -5.53394 -39.0315 TIMING: 8215000 CPU: 21362.1, 0.00263484/step Wall: 21362.1, 0.00263484/step, 1.30644 hours remaining, 211.992188 MB of memory in use. ENERGY: 8215000 570.8214 1779.9899 1745.1528 97.6276 -212672.5906 18537.5224 0.0000 0.0000 34366.0883 -155575.3881 298.0405 -189941.4765 -155476.2100 299.1394 224.5080 256.4874 561105.3500 -2.3118 -2.2464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8215000 PRESSURE: 8216000 -5.75583 -102.086 -48.7746 -102.085 -212.053 38.8192 -48.773 38.8195 -82.5933 GPRESSURE: 8216000 105.507 -107.965 -24.4333 -121.898 -236.757 3.73524 -73.6333 23.4238 -65.0096 PRESSAVG: 8216000 -1.59425 10.1881 -21.5567 10.1881 21.4212 -6.92096 -21.5566 -6.92091 -15.5187 GPRESSAVG: 8216000 -1.70409 10.1131 -21.2533 10.0864 21.5679 -6.82748 -21.553 -7.02014 -15.7015 TIMING: 8216000 CPU: 21364.6, 0.00257029/step Wall: 21364.6, 0.00257029/step, 1.27372 hours remaining, 211.992188 MB of memory in use. ENERGY: 8216000 594.2701 1759.0698 1745.6371 87.4541 -212248.3733 18161.2612 0.0000 0.0000 34380.3772 -155520.3038 298.1645 -189900.6810 -155434.5247 298.8211 -100.1340 -65.4199 562499.3207 1.4361 1.3875 LDB: ============= START OF LOAD BALANCING ============== 21368.7 LDB: ============== END OF LOAD BALANCING =============== 21368.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21368.7 LDB: ============= START OF LOAD BALANCING ============== 21368.9 LDB: Largest compute 5841 load 0.024405 is 20.5% of average load 0.119098 LDB: Average compute 0.001352 is 1.1% of average load 0.119098 LDB: TIME 21368.9 LOAD: AVG 0.119098 MAX 0.163738 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.152 MB LDB: TIME 21368.9 LOAD: AVG 0.119098 MAX 0.163738 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 21368.9 LOAD: AVG 0.119098 MAX 0.163738 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: ============== END OF LOAD BALANCING =============== 21368.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21368.9 PRESSURE: 8217000 -371.898 43.13 21.2816 43.1294 -59.3615 67.4422 21.2822 67.4425 -187.712 GPRESSURE: 8217000 -321.899 39.7453 5.76931 57.2254 -29.5012 -23.7054 -13.6429 115.471 -168.054 PRESSAVG: 8217000 -2.50659 -11.2196 -8.81771 -11.2197 32.4832 3.07472 -8.81773 3.0747 -3.7322 GPRESSAVG: 8217000 -2.62255 -10.5513 -8.50269 -11.5219 32.4515 2.9863 -9.33708 2.95684 -3.5495 TIMING: 8217000 CPU: 21367.2, 0.00257921/step Wall: 21367.2, 0.00257921/step, 1.27743 hours remaining, 211.925781 MB of memory in use. ENERGY: 8217000 610.3444 1792.1475 1752.7691 87.6093 -211868.9749 17967.4271 0.0000 0.0000 34745.7075 -154912.9700 301.3328 -189658.6775 -154821.8767 299.6107 -206.3236 -173.1512 563611.9195 8.7481 8.7598 PRESSURE: 8218000 -80.7417 55.4778 24.4452 55.4776 -220.95 202.611 24.4452 202.61 -407.006 GPRESSURE: 8218000 -113.665 24.1897 56.482 61.36 -149.884 207.656 31.8464 157.962 -339.115 PRESSAVG: 8218000 33.6179 0.463653 18.8946 0.463646 -23.7266 19.5872 18.8946 19.5872 -5.38993 GPRESSAVG: 8218000 33.7021 0.377874 18.2506 0.573539 -23.6828 20.0373 19.2046 19.5196 -5.38543 TIMING: 8218000 CPU: 21369.8, 0.00256852/step Wall: 21369.8, 0.00256852/step, 1.27142 hours remaining, 212.125000 MB of memory in use. ENERGY: 8218000 627.7112 1811.5682 1752.5300 98.0405 -211749.7654 17938.7035 0.0000 0.0000 34619.1656 -154902.0463 300.2354 -189521.2120 -154804.3269 300.3877 -236.2323 -200.8879 563392.2519 1.5004 1.5446 PRESSURE: 8219000 -94.8379 78.7292 -70.2718 78.727 155.438 -29.3026 -70.2727 -29.3013 10.7194 GPRESSURE: 8219000 -25.7155 64.0685 -137.878 51.4692 143.354 -47.6523 -69.2203 -26.6864 66.0065 PRESSAVG: 8219000 40.3619 -35.8401 -31.774 -35.8401 2.76409 -13.5811 -31.774 -13.5811 -21.1355 GPRESSAVG: 8219000 40.3958 -35.6497 -32.1107 -36.1452 2.74838 -13.1585 -31.772 -13.8671 -21.086 TIMING: 8219000 CPU: 21372.4, 0.00257023/step Wall: 21372.4, 0.00257023/step, 1.27155 hours remaining, 212.125000 MB of memory in use. ENERGY: 8219000 599.1313 1796.6508 1701.6442 97.7391 -212178.4400 18256.1322 0.0000 0.0000 34637.9789 -155089.1635 300.3985 -189727.1424 -154986.8335 300.2231 23.7732 61.2149 564260.6745 7.3302 7.3527 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8220000 WRITING COORDINATES TO RESTART FILE AT STEP 8220000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8220000 -25.8834 33.2652 14.4913 33.2652 -78.7504 48.2688 14.4918 48.2697 91.4397 GPRESSURE: 8220000 -14.8709 9.67272 -0.049764 4.20878 -26.2218 17.226 -23.3449 13.0971 116.406 PRESSAVG: 8220000 18.1701 -2.75297 -17.3477 -2.75296 2.12608 2.39533 -17.3477 2.39532 1.57537 GPRESSAVG: 8220000 17.985 -2.98848 -17.236 -2.01437 2.38183 2.21416 -17.4719 2.59954 1.31377 TIMING: 8220000 CPU: 21375, 0.00260426/step Wall: 21375, 0.00260426/step, 1.28766 hours remaining, 212.125000 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: 8220000 574.3308 1831.3870 1732.6237 96.5023 -211996.4671 18141.6650 0.0000 0.0000 34202.5365 -155417.4219 296.6221 -189619.9584 -155329.1606 299.6919 -4.3980 25.1046 562241.1030 7.2905 7.2269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8220000 WRITING VELOCITIES TO RESTART FILE AT STEP 8220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21379 LDB: ============== END OF LOAD BALANCING =============== 21379 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21379 LDB: ============= START OF LOAD BALANCING ============== 21379.3 LDB: Largest compute 5841 load 0.023786 is 20.0% of average load 0.119138 LDB: Average compute 0.001350 is 1.1% of average load 0.119138 LDB: TIME 21379.3 LOAD: AVG 0.119138 MAX 0.163196 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.441 MB LDB: TIME 21379.3 LOAD: AVG 0.119138 MAX 0.163196 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: TIME 21379.3 LOAD: AVG 0.119138 MAX 0.163196 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.641 MB LDB: ============== END OF LOAD BALANCING =============== 21379.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21379.3 PRESSURE: 8221000 302.764 35.2995 174.084 35.2983 176.297 -1.02644 174.085 -1.02822 -6.88433 GPRESSURE: 8221000 345.301 44.282 207.102 -1.74756 234.293 73.3205 138.676 -30.4444 0.536542 PRESSAVG: 8221000 18.8163 24.1099 5.29208 24.1098 2.21454 0.235328 5.29206 0.235327 9.70942 GPRESSAVG: 8221000 18.7749 24.0932 5.21923 24.0691 1.98305 0.418948 4.93759 0.00105053 9.8108 TIMING: 8221000 CPU: 21377.6, 0.0025912/step Wall: 21377.6, 0.0025912/step, 1.28049 hours remaining, 212.187500 MB of memory in use. ENERGY: 8221000 603.1032 1788.5517 1739.9070 100.5250 -212455.4933 18400.1327 0.0000 0.0000 34504.5489 -155318.7249 299.2413 -189823.2737 -155226.8500 298.8447 157.3924 193.3770 560858.5712 10.2468 10.1896 PRESSURE: 8222000 -60.2531 22.3122 -108.346 22.3114 84.386 -96.7531 -108.344 -96.7519 -226.502 GPRESSURE: 8222000 -55.7962 21.0621 -72.6863 -23.8597 139.239 -38.5526 -136.042 -31.404 -164.579 PRESSAVG: 8222000 -0.436291 27.7155 0.480739 27.7155 -12.7918 9.05041 0.480727 9.05042 5.36924 GPRESSAVG: 8222000 -0.509308 27.922 0.455632 27.3863 -12.3769 8.52174 1.42684 9.37958 5.0485 TIMING: 8222000 CPU: 21380.1, 0.00256556/step Wall: 21380.1, 0.00256556/step, 1.2671 hours remaining, 212.390625 MB of memory in use. ENERGY: 8222000 638.4110 1795.5284 1730.1892 92.0031 -212179.9591 18130.3121 0.0000 0.0000 34706.0561 -155087.4592 300.9889 -189793.5153 -154996.1897 299.4999 -67.4563 -27.0451 562651.5830 -2.6196 -2.6126 PRESSURE: 8223000 -264.593 150.042 177.544 150.042 73.7065 80.2578 177.544 80.2572 72.8451 GPRESSURE: 8223000 -192.282 128.657 166.238 84.4733 113.365 16.9411 171.941 113.142 76.0891 PRESSAVG: 8223000 -25.7224 -2.42226 5.75306 -2.42227 11.3219 11.1763 5.75305 11.1763 2.3226 GPRESSAVG: 8223000 -25.4978 -2.4819 5.84508 -2.28062 11.1377 10.9911 5.45428 11.487 2.46648 TIMING: 8223000 CPU: 21382.7, 0.00256163/step Wall: 21382.7, 0.00256163/step, 1.26445 hours remaining, 212.390625 MB of memory in use. ENERGY: 8223000 594.7404 1763.0232 1754.8521 101.9602 -212339.2015 18192.6676 0.0000 0.0000 34544.5213 -155387.4368 299.5880 -189931.9581 -155295.4882 299.6127 -39.3471 -0.9426 561515.7508 -4.0260 -3.9645 PRESSURE: 8224000 128.248 -11.3316 4.05836 -11.3321 -100.908 -48.1303 4.05849 -48.1304 -112.4 GPRESSURE: 8224000 115.741 19.8224 93.4576 -32.075 -42.5854 -16.2858 -17.5155 -42.5677 -67.218 PRESSAVG: 8224000 -3.40328 16.4289 -2.52713 16.4288 18.7197 14.8824 -2.52716 14.8824 -4.5352 GPRESSAVG: 8224000 -3.51814 16.5067 -2.35312 16.6331 18.8996 15.2759 -2.44014 14.2707 -4.71113 TIMING: 8224000 CPU: 21385.2, 0.00255533/step Wall: 21385.2, 0.00255533/step, 1.26063 hours remaining, 212.390625 MB of memory in use. ENERGY: 8224000 606.1795 1813.2225 1740.1237 108.6289 -212230.8015 18146.2343 0.0000 0.0000 34703.2415 -155113.1710 300.9645 -189816.4125 -155021.7303 299.6394 -28.3532 1.9793 560716.6808 3.5937 3.5568 LDB: ============= START OF LOAD BALANCING ============== 21389.3 LDB: ============== END OF LOAD BALANCING =============== 21389.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21389.3 LDB: ============= START OF LOAD BALANCING ============== 21389.5 LDB: Largest compute 5841 load 0.024137 is 20.2% of average load 0.119217 LDB: Average compute 0.001347 is 1.1% of average load 0.119217 LDB: TIME 21389.5 LOAD: AVG 0.119217 MAX 0.162155 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.836 MB LDB: TIME 21389.5 LOAD: AVG 0.119217 MAX 0.162155 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.906 MB LDB: TIME 21389.5 LOAD: AVG 0.119217 MAX 0.162155 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.906 MB LDB: ============== END OF LOAD BALANCING =============== 21389.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21389.5 PRESSURE: 8225000 -291.304 -154.533 5.64345 -154.532 -201.545 129.386 5.64283 129.386 -237.994 GPRESSURE: 8225000 -275.686 -122.173 103.747 -219.589 -176.899 70.4471 -36.0386 151.571 -184.08 PRESSAVG: 8225000 32.2436 -0.0499458 30.0436 -0.0499246 -36.5176 5.21028 30.0436 5.21025 4.77194 GPRESSAVG: 8225000 32.2797 -0.00477216 30.1271 -0.40361 -36.6023 5.27888 30.1065 5.03823 5.04579 TIMING: 8225000 CPU: 21387.8, 0.00257695/step Wall: 21387.8, 0.00257695/step, 1.27058 hours remaining, 212.257812 MB of memory in use. ENERGY: 8225000 621.1031 1756.8786 1723.6020 103.8061 -211888.4276 18002.8531 0.0000 0.0000 34532.2755 -155147.9093 299.4818 -189680.1848 -155058.6057 299.4111 -243.6141 -212.2216 563559.9161 0.1660 0.2410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8225000 WRITING COORDINATES TO DCD FILE MD.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 109.359 104.996 52.487 104.997 184.973 111.401 52.4878 111.402 -19.2154 GPRESSURE: 8226000 185.926 72.125 35.0018 163.646 218.363 43.6753 193.665 185.526 -37.2834 PRESSAVG: 8226000 10.1979 -9.64529 7.74981 -9.64529 -18.8184 -0.525736 7.74975 -0.525671 7.57754 GPRESSAVG: 8226000 10.3691 -9.61563 7.403 -9.63463 -18.9129 -0.559228 7.71586 0.115171 7.56287 TIMING: 8226000 CPU: 21390.4, 0.00257825/step Wall: 21390.4, 0.00257826/step, 1.27051 hours remaining, 212.460938 MB of memory in use. ENERGY: 8226000 561.5985 1787.8448 1721.6293 108.3936 -212377.8423 18328.5239 0.0000 0.0000 34513.0899 -155356.7622 299.3154 -189869.8522 -155262.2264 299.2473 91.7055 122.3353 562011.9236 -0.3477 -0.3270 PRESSURE: 8227000 97.6963 64.8106 138.452 64.8098 -131.867 142.641 138.451 142.639 65.2445 GPRESSURE: 8227000 101.041 8.73455 200.923 27.4053 -73.0318 191.64 75.2313 40.9255 104.944 PRESSAVG: 8227000 -23.1062 -20.0305 -21.6782 -20.0306 -6.10865 6.72775 -21.6782 6.72777 6.44007 GPRESSAVG: 8227000 -23.432 -20.157 -21.851 -20.1322 -5.69999 7.04679 -21.3846 6.69616 6.38695 TIMING: 8227000 CPU: 21392.9, 0.00255499/step Wall: 21392.9, 0.00255499/step, 1.25833 hours remaining, 212.460938 MB of memory in use. ENERGY: 8227000 594.9505 1807.8943 1722.4645 99.4739 -212239.9648 18313.3570 0.0000 0.0000 34399.6323 -155302.1924 298.3315 -189701.8247 -155209.1135 299.3799 10.3579 44.3179 562997.5660 -7.5916 -7.5817 PRESSURE: 8228000 -284.463 43.8987 136.518 43.8985 129.313 14.8102 136.517 14.8097 17.2387 GPRESSURE: 8228000 -278.705 121.938 112.345 112.983 155.676 -25.7076 46.6642 22.9525 75.4388 PRESSAVG: 8228000 -9.55326 -9.40414 8.77052 -9.40417 6.04033 15.0284 8.77052 15.0284 16.5838 GPRESSAVG: 8228000 -9.50321 -9.22768 8.36804 -9.49295 6.08944 15.2415 8.26819 15.2091 16.3625 TIMING: 8228000 CPU: 21395.5, 0.00256101/step Wall: 21395.5, 0.00256101/step, 1.26058 hours remaining, 212.460938 MB of memory in use. ENERGY: 8228000 620.2828 1868.0413 1739.8320 87.7962 -212202.2110 18049.3079 0.0000 0.0000 34637.9344 -155199.0164 300.3981 -189836.9507 -155110.3444 299.9226 -45.9706 -15.8636 560116.0292 4.3570 4.3162 LDB: ============= START OF LOAD BALANCING ============== 21399.5 LDB: ============== END OF LOAD BALANCING =============== 21399.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21399.5 LDB: ============= START OF LOAD BALANCING ============== 21399.8 LDB: Largest compute 5842 load 0.025474 is 21.4% of average load 0.119150 LDB: Average compute 0.001346 is 1.1% of average load 0.119150 LDB: TIME 21399.8 LOAD: AVG 0.11915 MAX 0.164534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 21399.8 LOAD: AVG 0.11915 MAX 0.164534 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: TIME 21399.8 LOAD: AVG 0.11915 MAX 0.164534 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: ============== END OF LOAD BALANCING =============== 21399.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21399.8 PRESSURE: 8229000 77.904 -80.0601 -10.5786 -80.0587 -223.303 -164.355 -10.5788 -164.354 7.08871 GPRESSURE: 8229000 122.968 -83.2458 6.17521 -62.5882 -176.437 -95.6201 -25.4245 -160.702 14.4079 PRESSAVG: 8229000 -1.53081 11.4718 11.2247 11.4717 14.1286 -9.45153 11.2248 -9.45154 -9.63251 GPRESSAVG: 8229000 -1.59322 11.5078 11.7935 11.7189 13.8945 -10.0184 11.5901 -9.47184 -9.27587 TIMING: 8229000 CPU: 21398.1, 0.00258019/step Wall: 21398.1, 0.00258019/step, 1.26931 hours remaining, 211.808594 MB of memory in use. ENERGY: 8229000 611.3107 1764.2118 1740.3938 96.4658 -212318.0315 18298.6979 0.0000 0.0000 34525.4817 -155281.4697 299.4229 -189806.9514 -155190.4180 299.6350 -46.1034 -13.0205 563310.1158 0.9884 1.0085 PRESSURE: 8230000 27.6073 70.6762 -31.7518 70.6764 -137.775 49.9359 -31.7507 49.9358 -200.741 GPRESSURE: 8230000 12.9628 144.16 -39.814 28.3788 -99.9299 21.2979 -65.4677 37.4775 -119.95 PRESSAVG: 8230000 -2.56926 16.3022 -29.396 16.3022 -13.336 -27.5534 -29.3959 -27.5533 26.4423 GPRESSAVG: 8230000 -2.54317 16.9789 -29.2215 15.4476 -13.1989 -27.7285 -29.6946 -27.7077 26.1082 TIMING: 8230000 CPU: 21400.7, 0.00256799/step Wall: 21400.7, 0.00256799/step, 1.26259 hours remaining, 212.011719 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: 8230000 632.8592 1804.8077 1737.3642 95.5713 -212015.1429 18016.5928 0.0000 0.0000 34616.8977 -155111.0501 300.2157 -189727.9478 -155022.4026 300.0242 -103.6362 -68.9725 561291.1158 3.5124 3.4554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8230000 WRITING COORDINATES TO DCD FILE MD.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 11.221 -65.2207 27.8681 -65.2201 70.6319 -165.887 27.8682 -165.886 -33.965 GPRESSURE: 8231000 64.775 -99.0079 -1.04886 -32.724 119.719 -92.8007 23.8498 -225.326 -31.903 PRESSAVG: 8231000 1.17826 -4.98059 -5.86501 -4.98063 -5.10531 -14.4026 -5.865 -14.4026 0.656636 GPRESSAVG: 8231000 1.38949 -5.44137 -5.47135 -4.77823 -5.22128 -13.6939 -5.63922 -14.1516 0.660373 TIMING: 8231000 CPU: 21403.4, 0.00269801/step Wall: 21403.4, 0.00269801/step, 1.32577 hours remaining, 212.011719 MB of memory in use. ENERGY: 8231000 595.7074 1774.6012 1729.9336 98.6230 -212211.7585 18362.5660 0.0000 0.0000 34512.6668 -155137.6606 299.3117 -189650.3274 -155048.0996 299.6032 15.9627 50.8636 562409.5695 -1.0901 -1.0571 PRESSURE: 8232000 -81.8329 -34.6328 27.3079 -34.6328 -116.744 155.857 27.3076 155.856 -99.0738 GPRESSURE: 8232000 -77.2914 -47.4074 33.4737 -15.4735 -62.4483 173.09 56.3018 203.333 -50.9088 PRESSAVG: 8232000 -44.0792 -1.64028 -10.0777 -1.64027 11.5784 -16.4186 -10.0778 -16.4186 23.3153 GPRESSAVG: 8232000 -44.3259 -1.47722 -10.9592 -1.81431 11.7832 -17.0453 -9.72206 -16.1505 23.1629 TIMING: 8232000 CPU: 21405.9, 0.00255981/step Wall: 21405.9, 0.00255981/step, 1.25715 hours remaining, 212.011719 MB of memory in use. ENERGY: 8232000 601.2850 1783.9919 1730.2137 90.6308 -212424.2882 18257.5408 0.0000 0.0000 34288.7455 -155671.8805 297.3698 -189960.6259 -155574.1167 299.1509 -99.2167 -63.5495 561643.5228 -3.0618 -3.1266 LDB: ============= START OF LOAD BALANCING ============== 21410 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21410 LDB: =============== DONE WITH MIGRATION ================ 21410 LDB: ============= START OF LOAD BALANCING ============== 21410.2 LDB: Largest compute 5841 load 0.025255 is 21.2% of average load 0.119163 LDB: Average compute 0.001345 is 1.1% of average load 0.119163 LDB: TIME 21410.2 LOAD: AVG 0.119163 MAX 0.162934 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 21410.2 LOAD: AVG 0.119163 MAX 0.162933 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 21410.2 LOAD: AVG 0.119163 MAX 0.162933 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: ============== END OF LOAD BALANCING =============== 21410.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21410.2 PRESSURE: 8233000 -110.304 34.332 124.516 34.3336 -48.544 207.76 124.516 207.759 -73.6919 GPRESSURE: 8233000 -145.989 49.8934 77.5231 82.382 12.47 201.301 135.556 158.448 -1.75738 PRESSAVG: 8233000 36.2143 -18.5311 -0.628538 -18.5312 1.88221 16.0868 -0.62851 16.0867 -47.1736 GPRESSAVG: 8233000 35.9253 -18.3533 -0.601165 -18.4257 1.55393 16.8074 -0.733565 15.7997 -46.5575 TIMING: 8233000 CPU: 21408.5, 0.00257799/step Wall: 21408.5, 0.00257799/step, 1.26536 hours remaining, 212.898438 MB of memory in use. ENERGY: 8233000 619.4809 1797.8904 1739.3536 104.6095 -212757.5299 18382.0746 0.0000 0.0000 34434.7583 -155679.3625 298.6361 -190114.1208 -155587.3950 298.4850 -77.5133 -45.0922 563425.8006 -3.0257 -3.0261 PRESSURE: 8234000 -298.736 8.44095 66.5635 8.44057 20.0797 -32.3599 66.5641 -32.3604 -254.404 GPRESSURE: 8234000 -293.603 38.0395 47.4489 -40.555 105.355 101.144 99.3134 -67.8164 -248.313 PRESSAVG: 8234000 -11.3246 18.006 -29.7421 18.006 21.3848 5.43238 -29.7421 5.43237 -12.0335 GPRESSAVG: 8234000 -11.2168 17.9672 -29.2309 17.9638 21.2853 5.06979 -30.0357 5.431 -12.2104 TIMING: 8234000 CPU: 21411.1, 0.00256659/step Wall: 21411.1, 0.00256659/step, 1.25905 hours remaining, 213.101562 MB of memory in use. ENERGY: 8234000 617.8258 1785.2165 1708.1090 100.6758 -212359.5100 18119.5932 0.0000 0.0000 34418.8122 -155609.2776 298.4978 -190028.0898 -155520.0222 298.4144 -177.6870 -145.5204 561993.6867 -0.6577 -0.7139 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8235000 WRITING COORDINATES TO RESTART FILE AT STEP 8235000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8235000 -168.841 11.8918 -132.615 11.8906 -89.0256 120.325 -132.615 120.325 -34.6827 GPRESSURE: 8235000 -96.499 41.5608 -61.8245 46.3782 -88.099 53.9253 -202.489 129.268 -13.2894 PRESSAVG: 8235000 -3.44721 -2.72157 -26.1418 -2.7216 -10.7663 -13.2544 -26.1417 -13.2544 19.8838 GPRESSAVG: 8235000 -3.64854 -2.60973 -25.976 -3.06431 -10.2551 -13.6759 -26.3241 -13.3399 19.792 TIMING: 8235000 CPU: 21413.7, 0.00259513/step Wall: 21413.7, 0.00259513/step, 1.27233 hours remaining, 213.101562 MB of memory in use. ENERGY: 8235000 615.4369 1730.5635 1724.5331 108.9402 -212490.9989 18183.4362 0.0000 0.0000 34324.6020 -155803.4869 297.6807 -190128.0889 -155707.6069 298.5277 -97.5163 -65.9625 562283.9877 1.8901 1.9628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8235000 WRITING VELOCITIES TO RESTART FILE AT STEP 8235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8236000 -0.0805441 26.501 18.3076 26.5008 -3.93567 13.4412 18.3079 13.4421 -12.5449 GPRESSURE: 8236000 24.2803 -39.9649 -36.1244 31.2371 41.6462 -42.823 31.0221 56.7903 15.0277 PRESSAVG: 8236000 1.36208 -23.7827 14.3352 -23.7827 -6.30118 -24.3112 14.3352 -24.3112 19.4331 GPRESSAVG: 8236000 1.48478 -24.2386 13.9291 -23.5674 -6.28483 -24.1105 14.6635 -23.6045 18.9585 TIMING: 8236000 CPU: 21416.2, 0.00257972/step Wall: 21416.2, 0.00257972/step, 1.26406 hours remaining, 213.101562 MB of memory in use. ENERGY: 8236000 606.6052 1764.6029 1721.0859 101.4512 -212750.5265 18341.5899 0.0000 0.0000 34258.0962 -155957.0953 297.1040 -190215.1915 -155865.0872 298.1052 -5.5204 26.9848 561802.1358 4.8313 4.7195 LDB: ============= START OF LOAD BALANCING ============== 21420.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21420.3 LDB: =============== DONE WITH MIGRATION ================ 21420.3 LDB: ============= START OF LOAD BALANCING ============== 21420.5 LDB: Largest compute 5841 load 0.024201 is 20.3% of average load 0.119162 LDB: Average compute 0.001345 is 1.1% of average load 0.119162 LDB: TIME 21420.5 LOAD: AVG 0.119162 MAX 0.16439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.977 MB LDB: TIME 21420.5 LOAD: AVG 0.119162 MAX 0.16439 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.176 MB LDB: TIME 21420.5 LOAD: AVG 0.119162 MAX 0.16439 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.176 MB LDB: ============== END OF LOAD BALANCING =============== 21420.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21420.5 PRESSURE: 8237000 -20.7355 -0.361589 -8.01016 -0.361456 13.4462 -134.57 -8.00938 -134.568 35.9041 GPRESSURE: 8237000 60.1697 13.932 -123.293 -6.69835 1.78465 -45.756 96.8532 -174.571 50.8187 PRESSAVG: 8237000 22.7294 25.7224 18.5889 25.7223 1.42957 10.7247 18.5889 10.7247 -21.7095 GPRESSAVG: 8237000 22.7187 25.7711 18.4672 25.7517 1.09349 10.7174 18.5714 10.2454 -21.4266 TIMING: 8237000 CPU: 21418.8, 0.00259632/step Wall: 21418.8, 0.00259632/step, 1.27148 hours remaining, 210.718750 MB of memory in use. ENERGY: 8237000 596.7074 1808.7406 1706.0367 84.8036 -212603.0930 18340.1207 0.0000 0.0000 34411.3478 -155655.3363 298.4331 -190066.6841 -155562.7730 297.9104 9.5382 37.5910 561620.7366 0.8165 0.7952 PRESSURE: 8238000 -151.895 65.2497 145.372 65.2508 -170.784 18.1293 145.372 18.1285 -39.7492 GPRESSURE: 8238000 -129.843 56.2146 211.238 117.732 -133.879 60.9642 147.331 56.176 0.879705 PRESSAVG: 8238000 14.6939 48.5308 29.4888 48.5308 9.62952 -11.2481 29.4888 -11.2481 -12.9929 GPRESSAVG: 8238000 14.5888 48.8236 29.5392 48.0505 9.92673 -11.4076 29.4454 -11.299 -13.2536 TIMING: 8238000 CPU: 21421.4, 0.00257905/step Wall: 21421.4, 0.00257905/step, 1.2623 hours remaining, 210.921875 MB of memory in use. ENERGY: 8238000 623.4441 1808.7295 1703.8498 119.9936 -212301.6712 18238.8328 0.0000 0.0000 34338.5989 -155468.2224 297.8021 -189806.8213 -155380.3937 298.9922 -120.8095 -87.6143 562201.5169 3.7768 3.7540 PRESSURE: 8239000 -4.7436 -45.2348 -47.4574 -45.2349 109.855 26.5686 -47.4601 26.5691 120.635 GPRESSURE: 8239000 -10.1957 53.4039 -64.1713 -101.791 150.116 -31.317 -110.018 24.6181 191.326 PRESSAVG: 8239000 1.01801 4.91538 23.9264 4.91539 15.453 21.2633 23.9264 21.2633 -13.5415 GPRESSAVG: 8239000 0.945725 4.58129 23.9113 5.04268 15.3601 20.8135 23.7014 21.5183 -13.2686 TIMING: 8239000 CPU: 21424, 0.00257215/step Wall: 21424, 0.00257215/step, 1.25821 hours remaining, 210.921875 MB of memory in use. ENERGY: 8239000 615.8245 1775.3191 1716.4953 97.5601 -212573.4270 18433.1076 0.0000 0.0000 34253.6948 -155681.4257 297.0658 -189935.1205 -155585.5228 299.1120 75.2486 110.4154 560802.9147 0.9765 1.0124 PRESSURE: 8240000 -319.597 -91.7588 9.533 -91.7592 -253.948 -202.313 9.53298 -202.313 -372.5 GPRESSURE: 8240000 -274.869 -104.818 -57.3844 -77.353 -233.757 -237.468 46.8109 -184.89 -319.973 PRESSAVG: 8240000 17.732 -4.38495 -18.8563 -4.38495 -21.3743 -5.36748 -18.8563 -5.36746 3.13758 GPRESSAVG: 8240000 17.6153 -4.32832 -18.8436 -4.17212 -21.256 -4.29497 -18.3567 -6.05292 3.09606 TIMING: 8240000 CPU: 21426.6, 0.00257427/step Wall: 21426.6, 0.00257427/step, 1.25853 hours remaining, 210.921875 MB of memory 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 627.2852 1802.3119 1705.9475 96.1381 -212374.6449 18064.5993 0.0000 0.0000 34398.5169 -155679.8460 298.3218 -190078.3629 -155584.9422 298.0318 -315.3484 -276.1994 563828.6283 -0.1682 -0.1815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8240000 WRITING COORDINATES TO DCD FILE MD.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 ============== 21430.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21430.6 LDB: =============== DONE WITH MIGRATION ================ 21430.6 LDB: ============= START OF LOAD BALANCING ============== 21430.9 LDB: Largest compute 5841 load 0.026154 is 21.9% of average load 0.119164 LDB: Average compute 0.001339 is 1.1% of average load 0.119164 LDB: TIME 21430.9 LOAD: AVG 0.119164 MAX 0.163432 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.258 MB LDB: TIME 21430.9 LOAD: AVG 0.119164 MAX 0.163432 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.461 MB LDB: TIME 21430.9 LOAD: AVG 0.119164 MAX 0.163432 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21430.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21430.9 PRESSURE: 8241000 -181.024 -208.239 -2.54496 -208.239 61.0768 -35.6848 -2.54423 -35.6855 -311.495 GPRESSURE: 8241000 -136.521 -236.667 -30.0379 -161.984 83.2189 -64.1338 39.3772 -54.9744 -279.227 PRESSAVG: 8241000 26.0575 -6.6568 -19.3804 -6.65682 12.9653 -4.64623 -19.3804 -4.64627 -43.059 GPRESSAVG: 8241000 26.0814 -7.19292 -19.453 -6.80325 12.8907 -5.08532 -19.1138 -4.41165 -43.0152 TIMING: 8241000 CPU: 21429.2, 0.00259981/step Wall: 21429.2, 0.00259981/step, 1.2703 hours remaining, 210.070312 MB of memory in use. ENERGY: 8241000 645.3564 1770.7216 1740.5672 111.3065 -212448.3996 18177.6002 0.0000 0.0000 34413.9336 -155588.9141 298.4555 -190002.8477 -155495.8351 298.3198 -143.8139 -110.8432 562314.0968 -1.3454 -1.3477 PRESSURE: 8242000 -47.3858 125.393 160.649 125.394 -194.62 119.51 160.65 119.511 226.548 GPRESSURE: 8242000 35.2763 94.2058 140.984 179.926 -121.584 -3.28617 80.3589 185.817 163.505 PRESSAVG: 8242000 11.6415 -9.33714 -1.09386 -9.33715 -0.432831 35.9216 -1.09388 35.9215 -4.78126 GPRESSAVG: 8242000 11.4414 -8.69326 -0.803355 -9.3787 -0.487592 35.3642 -1.67238 35.9333 -4.57804 TIMING: 8242000 CPU: 21431.7, 0.00257586/step Wall: 21431.7, 0.00257586/step, 1.25788 hours remaining, 210.070312 MB of memory in use. ENERGY: 8242000 601.3637 1739.8245 1716.0829 96.2233 -212733.7733 18514.9642 0.0000 0.0000 34425.1821 -155640.1327 298.5530 -190065.3148 -155540.6613 298.4486 -5.1527 25.7324 562966.2898 2.1425 2.1252 PRESSURE: 8243000 -372.495 12.4846 91.1993 12.4846 -259.882 -135.188 91.1982 -135.189 -575.836 GPRESSURE: 8243000 -363.057 11.9709 78.1799 20.3413 -242.12 -157.723 98.2796 -179.171 -498.834 PRESSAVG: 8243000 -7.50489 -38.609 -11.0694 -38.6089 -13.4551 15.7396 -11.0694 15.7396 14.2998 GPRESSAVG: 8243000 -7.49531 -38.9202 -10.8691 -38.4132 -13.6392 16.2018 -10.9729 15.8188 14.5041 TIMING: 8243000 CPU: 21434.3, 0.00256957/step Wall: 21434.3, 0.00256957/step, 1.25409 hours remaining, 210.070312 MB of memory in use. ENERGY: 8243000 629.9668 1834.5030 1716.7060 95.9954 -211841.8808 17563.5234 0.0000 0.0000 34266.6192 -155734.5669 297.1779 -190001.1861 -155643.2492 298.1190 -402.7375 -368.0036 562587.0873 -2.2201 -2.2101 PRESSURE: 8244000 85.9335 211.982 -124.194 211.981 -291.586 143.678 -124.195 143.677 -37.1865 GPRESSURE: 8244000 83.2217 178.357 -101.39 170.32 -330.162 89.4007 -119.331 173.796 91.6744 PRESSAVG: 8244000 3.49989 -18.9429 29.606 -18.9429 -27.9171 -3.64705 29.6061 -3.64707 24.336 GPRESSAVG: 8244000 3.43208 -18.689 29.2451 -19.9267 -28.1081 -4.24946 29.5036 -3.22211 24.0272 TIMING: 8244000 CPU: 21436.9, 0.00256584/step Wall: 21436.9, 0.00256584/step, 1.25156 hours remaining, 210.070312 MB of memory in use. ENERGY: 8244000 602.6455 1789.6652 1717.4483 97.6318 -212088.5872 18142.3025 0.0000 0.0000 34286.1076 -155452.7863 297.3469 -189738.8939 -155359.2639 298.1342 -80.9462 -51.7553 563191.6539 -0.0271 -0.2163 LDB: ============= START OF LOAD BALANCING ============== 21440.9 LDB: ============== END OF LOAD BALANCING =============== 21440.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21440.9 LDB: ============= START OF LOAD BALANCING ============== 21441.2 LDB: Largest compute 5841 load 0.025710 is 21.6% of average load 0.119113 LDB: Average compute 0.001342 is 1.1% of average load 0.119113 LDB: TIME 21441.2 LOAD: AVG 0.119113 MAX 0.162113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.387 MB LDB: TIME 21441.2 LOAD: AVG 0.119113 MAX 0.162113 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.387 MB LDB: TIME 21441.2 LOAD: AVG 0.119113 MAX 0.162113 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.387 MB LDB: ============== END OF LOAD BALANCING =============== 21441.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21441.2 WRITING COORDINATES TO DCD FILE MD.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: 8245000 -10.9598 60.1808 102.533 60.1808 382.941 47.6219 102.534 47.6233 254.363 GPRESSURE: 8245000 86.2973 63.7727 164.419 -3.39256 411.378 7.72085 93.0655 105.372 227.919 PRESSAVG: 8245000 -6.41208 -2.11594 11.5599 -2.11597 1.97977 23.5438 11.5599 23.5437 5.4571 GPRESSAVG: 8245000 -6.59476 -1.98428 11.6111 -1.78831 2.16588 23.8777 11.4722 23.1225 5.27191 TIMING: 8245000 CPU: 21439.8, 0.00291344/step Wall: 21439.8, 0.00291344/step, 1.4203 hours remaining, 210.785156 MB of memory in use. ENERGY: 8245000 593.3653 1780.6454 1702.9212 102.1316 -212441.5189 18544.7232 0.0000 0.0000 34683.7922 -155033.9401 300.7958 -189717.7323 -154942.2926 299.0950 208.7815 241.8647 560946.3592 0.3416 0.2810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8245000 PRESSURE: 8246000 -123.633 -63.9477 94.7956 -63.947 -243.54 124.454 94.7942 124.453 13.5019 GPRESSURE: 8246000 -110.857 -40.4558 68.0705 7.19051 -211.851 155.246 119.066 135.637 66.5403 PRESSAVG: 8246000 -9.42798 -5.21161 7.91113 -5.21165 -9.18549 20.6123 7.91116 20.6123 38.3012 GPRESSAVG: 8246000 -9.28566 -5.18248 7.87758 -5.03383 -9.39919 20.6801 7.97628 20.3805 38.4392 TIMING: 8246000 CPU: 21442.4, 0.00257772/step Wall: 21442.4, 0.00257772/step, 1.25592 hours remaining, 210.785156 MB of memory in use. ENERGY: 8246000 605.1292 1810.3926 1714.0394 100.2855 -211820.1002 18031.4748 0.0000 0.0000 34621.6062 -154937.1726 300.2565 -189558.7788 -154846.9835 300.2736 -117.8904 -85.3892 561238.4677 6.5626 6.5848 PRESSURE: 8247000 69.8499 83.6629 -6.49326 83.664 -72.9123 85.4562 -6.49328 85.4565 -303.584 GPRESSURE: 8247000 118.942 82.9522 65.7152 58.4036 -51.6313 98.1243 -66.9022 94.7746 -279.677 PRESSAVG: 8247000 42.936 -10.4121 19.3908 -10.4122 -7.89397 21.9961 19.3908 21.9962 -27.7744 GPRESSAVG: 8247000 42.7216 -10.3931 19.0119 -10.5357 -7.6045 21.825 19.53 22.0558 -27.8188 TIMING: 8247000 CPU: 21444.9, 0.00256751/step Wall: 21444.9, 0.00256751/step, 1.25023 hours remaining, 210.785156 MB of memory in use. ENERGY: 8247000 614.1363 1769.1364 1750.2862 93.7218 -211913.6191 18056.4422 0.0000 0.0000 34541.5068 -155088.3895 299.5619 -189629.8963 -155000.5987 300.5665 -102.2155 -70.7886 562300.9846 2.4226 2.4328 PRESSURE: 8248000 -195.212 52.9552 60.4512 52.9558 -159.804 -48.8174 60.451 -48.818 -152.448 GPRESSURE: 8248000 -150.939 26.5678 108.678 25.6945 -170.747 -110.795 60.5063 -19.0537 -79.0069 PRESSAVG: 8248000 -29.7102 -25.3197 27.1907 -25.3197 28.5434 16.4764 27.1906 16.4765 4.02553 GPRESSAVG: 8248000 -29.5221 -25.6216 27.752 -25.1604 28.3595 16.316 26.9925 16.819 4.2623 TIMING: 8248000 CPU: 21447.5, 0.00256524/step Wall: 21447.5, 0.00256524/step, 1.24842 hours remaining, 210.785156 MB of memory in use. ENERGY: 8248000 619.6392 1783.7598 1716.4868 105.5308 -212047.4473 18016.2866 0.0000 0.0000 34491.1772 -155314.5669 299.1254 -189805.7441 -155222.6411 299.6245 -169.1545 -133.5645 561523.6486 0.9529 1.0332 LDB: ============= START OF LOAD BALANCING ============== 21451.5 LDB: ============== END OF LOAD BALANCING =============== 21451.5 LDB: =============== DONE WITH MIGRATION ================ 21451.5 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21451.8 LDB: Largest compute 5841 load 0.026478 is 22.2% of average load 0.119174 LDB: Average compute 0.001341 is 1.1% of average load 0.119174 LDB: TIME 21451.8 LOAD: AVG 0.119174 MAX 0.161298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.578 MB LDB: TIME 21451.8 LOAD: AVG 0.119174 MAX 0.161298 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.578 MB LDB: TIME 21451.8 LOAD: AVG 0.119174 MAX 0.161298 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21451.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21451.8 PRESSURE: 8249000 -196.428 21.3261 -157.92 21.3271 -268.839 -0.152965 -157.919 -0.153659 -71.7585 GPRESSURE: 8249000 -156.01 126.378 -107.62 -44.6389 -250.971 -121.275 -170.396 -76.8078 -27.1456 PRESSAVG: 8249000 9.72429 11.5763 -18.0995 11.5763 18.3217 -17.6843 -18.0994 -17.6843 -12.1769 GPRESSAVG: 8249000 9.91684 11.7666 -17.7665 11.4619 18.7104 -17.5774 -18.3815 -18.041 -12.6979 TIMING: 8249000 CPU: 21450.1, 0.00257827/step Wall: 21450.1, 0.00257827/step, 1.25404 hours remaining, 212.640625 MB of memory in use. ENERGY: 8249000 604.3030 1784.9893 1732.1835 92.8855 -211811.4421 17897.8901 0.0000 0.0000 34529.7196 -155169.4711 299.4596 -189699.1907 -155080.7144 299.4036 -179.0086 -144.7088 562295.5152 5.2897 5.3098 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8250000 WRITING COORDINATES TO RESTART FILE AT STEP 8250000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8250000 155.215 34.3221 62.0901 34.3201 -22.8382 46.4927 62.0901 46.4934 -35.9858 GPRESSURE: 8250000 215.794 3.02376 89.9868 -39.5936 1.78654 -5.63628 83.3627 70.1411 -5.46954 PRESSAVG: 8250000 32.3857 5.0103 10.4978 5.01031 -20.3303 -7.00904 10.4978 -7.00904 -4.65073 GPRESSAVG: 8250000 32.3314 4.81509 10.3945 5.30464 -20.7589 -6.84184 10.9712 -7.19949 -4.40094 TIMING: 8250000 CPU: 21452.7, 0.00259347/step Wall: 21452.7, 0.00259347/step, 1.26072 hours remaining, 212.898438 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: 8250000 600.2779 1786.2868 1700.8819 87.2356 -212684.5408 18510.6432 0.0000 0.0000 34639.7456 -155359.4700 300.4138 -189999.2156 -155264.0348 300.0301 32.1302 70.7035 563177.2583 2.4682 2.3905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8250000 WRITING VELOCITIES TO RESTART FILE AT STEP 8250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8251000 65.4345 -59.4812 -212.618 -59.4816 86.7072 -98.4581 -212.617 -98.4579 -16.331 GPRESSURE: 8251000 48.2829 -21.6877 -167.472 -5.93772 142.598 -55.4946 -167.208 -190.276 39.8071 PRESSAVG: 8251000 0.119429 4.58662 -3.39167 4.58661 -37.8904 31.2041 -3.39164 31.2041 41.6652 GPRESSAVG: 8251000 0.121269 4.65443 -3.07476 4.58643 -37.878 31.0256 -3.54011 31.16 41.8339 TIMING: 8251000 CPU: 21455.2, 0.00257336/step Wall: 21455.2, 0.00257336/step, 1.25022 hours remaining, 212.898438 MB of memory in use. ENERGY: 8251000 607.9263 1815.4099 1713.0327 103.3780 -212603.9422 18569.0463 0.0000 0.0000 34429.9513 -155365.1977 298.5944 -189795.1490 -155276.8237 299.0781 45.2702 76.8960 562517.6761 1.2981 1.3591 PRESSURE: 8252000 -64.8718 78.4309 -10.7412 78.4305 -90.9458 -116.165 -10.7426 -116.165 -407.421 GPRESSURE: 8252000 -4.55702 160.403 76.1761 25.7681 -39.392 -164.844 -44.33 -72.9728 -423.508 PRESSAVG: 8252000 46.9316 -13.1547 9.88969 -13.1547 -16.7404 -22.0301 9.8897 -22.0301 -35.8282 GPRESSAVG: 8252000 47.0673 -13.3125 9.6282 -13.3435 -16.9895 -21.9716 10.2919 -22.1471 -35.7485 TIMING: 8252000 CPU: 21457.8, 0.0025608/step Wall: 21457.8, 0.0025608/step, 1.24341 hours remaining, 212.898438 MB of memory in use. ENERGY: 8252000 630.3242 1781.2247 1723.7410 111.5636 -212198.9556 18095.0890 0.0000 0.0000 34494.4558 -155362.5575 299.1538 -189857.0132 -155265.2645 299.0647 -187.7462 -155.8190 562570.2823 -1.8790 -1.8902 LDB: ============= START OF LOAD BALANCING ============== 21461.8 LDB: ============== END OF LOAD BALANCING =============== 21461.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21461.8 LDB: ============= START OF LOAD BALANCING ============== 21462.1 LDB: Largest compute 5841 load 0.026330 is 22.1% of average load 0.119164 LDB: Average compute 0.001346 is 1.1% of average load 0.119164 LDB: TIME 21462.1 LOAD: AVG 0.119164 MAX 0.164828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 21462.1 LOAD: AVG 0.119164 MAX 0.164828 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.887 MB LDB: TIME 21462.1 LOAD: AVG 0.119164 MAX 0.164828 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21462.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21462.1 PRESSURE: 8253000 -28.7682 184.37 12.7162 184.37 223.698 -73.7598 12.7163 -73.7596 124.65 GPRESSURE: 8253000 8.55415 119.613 -103.779 148.083 268.857 -72.2619 61.3329 -72.4182 141.162 PRESSAVG: 8253000 19.6985 -26.0022 -19.0893 -26.0021 -16.6868 -15.1814 -19.0893 -15.1814 15.6679 GPRESSAVG: 8253000 19.5099 -26.2764 -18.9903 -26.0726 -16.1565 -14.9324 -19.4558 -15.1035 15.5165 TIMING: 8253000 CPU: 21460.4, 0.00257855/step Wall: 21460.4, 0.00257855/step, 1.25131 hours remaining, 210.785156 MB of memory in use. ENERGY: 8253000 635.7962 1820.5415 1740.1298 97.2496 -212702.8919 18439.9658 0.0000 0.0000 34354.3185 -155614.8904 297.9385 -189969.2089 -155518.7011 298.5655 106.5267 139.5242 561081.2353 6.2266 6.2900 PRESSURE: 8254000 249.057 -77.1134 70.7904 -77.1158 -136.837 65.3692 70.7903 65.3689 230.495 GPRESSURE: 8254000 316.14 -74.1445 -32.7617 -26.0023 -62.7265 82.6549 53.0072 101.852 174.023 PRESSAVG: 8254000 -5.10422 -7.10853 4.43259 -7.10855 -20.3036 11.6847 4.43261 11.6847 39.0805 GPRESSAVG: 8254000 -4.92128 -6.52414 4.35561 -7.12203 -20.2487 11.6543 4.72286 11.7837 38.9165 TIMING: 8254000 CPU: 21462.9, 0.00256571/step Wall: 21462.9, 0.00256571/step, 1.24437 hours remaining, 210.785156 MB of memory in use. ENERGY: 8254000 584.6439 1786.1318 1743.0837 100.9738 -212695.4447 18503.4660 0.0000 0.0000 34365.8313 -155611.3143 298.0383 -189977.1456 -155517.6308 298.4714 114.2383 142.4791 561441.7103 4.5576 4.5822 PRESSURE: 8255000 -90.6859 101.771 162.106 101.773 -70.2573 32.0121 162.107 32.0136 -193.782 GPRESSURE: 8255000 -81.3802 106.088 144.832 161.322 -10.0001 -31.5286 181.861 9.02455 -173.094 PRESSAVG: 8255000 -26.7224 28.5424 20.4186 28.5424 8.98701 -18.2731 20.4186 -18.2731 4.5044 GPRESSAVG: 8255000 -26.8079 28.9442 20.6172 28.2887 8.78221 -18.3663 20.6194 -17.791 4.81543 TIMING: 8255000 CPU: 21465.5, 0.00258009/step Wall: 21465.5, 0.00258009/step, 1.25063 hours remaining, 210.785156 MB of memory in use. ENERGY: 8255000 609.0608 1776.4098 1722.7764 95.8624 -212246.6347 18247.8897 0.0000 0.0000 34520.1544 -155274.4812 299.3767 -189794.6356 -155186.4796 298.9838 -118.2416 -88.1583 563587.7668 -4.4103 -4.4034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8255000 WRITING COORDINATES TO DCD FILE MD.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 -8.41847 -141.839 -14.7206 -141.838 -57.6099 -75.1435 -14.7192 -75.1439 146.355 GPRESSURE: 8256000 -14.6024 -35.2549 57.3857 -184.107 33.5368 -107.424 -28.6208 -96.4053 156.7 PRESSAVG: 8256000 -8.07613 20.1372 17.9702 20.1372 17.7014 21.6469 17.9702 21.6469 12.926 GPRESSAVG: 8256000 -8.00113 19.881 18.3709 20.2021 17.8027 21.5967 18.1048 21.1499 12.9574 TIMING: 8256000 CPU: 21468.1, 0.0025879/step Wall: 21468.1, 0.0025879/step, 1.25369 hours remaining, 210.910156 MB of memory in use. ENERGY: 8256000 609.3836 1795.8594 1728.7755 109.0599 -212408.3115 18022.2288 0.0000 0.0000 34566.5174 -155576.4870 299.7788 -190143.0044 -155478.5943 298.9909 26.7756 58.5448 559728.4208 7.5171 7.5863 LDB: ============= START OF LOAD BALANCING ============== 21472.1 LDB: ============== END OF LOAD BALANCING =============== 21472.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21472.1 LDB: ============= START OF LOAD BALANCING ============== 21472.4 LDB: Largest compute 5841 load 0.027536 is 23.1% of average load 0.119196 LDB: Average compute 0.001349 is 1.1% of average load 0.119196 LDB: TIME 21472.4 LOAD: AVG 0.119196 MAX 0.164758 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 21472.4 LOAD: AVG 0.119196 MAX 0.164758 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 21472.4 LOAD: AVG 0.119196 MAX 0.164758 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21472.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21472.4 PRESSURE: 8257000 -223.777 -54.3368 -243.968 -54.3378 -18.0328 -89.3607 -243.968 -89.3596 -192.997 GPRESSURE: 8257000 -184.514 -100.675 -160.104 -44.6942 2.03304 -46.5851 -279.624 -157.746 -161.806 PRESSAVG: 8257000 38.847 41.4534 -10.8815 41.4534 23.702 -5.32536 -10.8815 -5.32534 -50.2385 GPRESSAVG: 8257000 38.4435 40.921 -11.4122 41.7382 23.7999 -5.22444 -11.0217 -5.41749 -50.1148 TIMING: 8257000 CPU: 21470.7, 0.00258636/step Wall: 21470.7, 0.00258636/step, 1.25223 hours remaining, 211.093750 MB of memory in use. ENERGY: 8257000 594.8937 1847.0457 1742.6086 87.5003 -212133.5106 18098.5543 0.0000 0.0000 34443.5125 -155319.3954 298.7120 -189762.9079 -155223.6476 298.9867 -144.9356 -114.7625 562777.2320 4.1035 4.0429 PRESSURE: 8258000 -166.903 167.249 -76.504 167.249 147.484 -186.227 -76.5032 -186.227 -82.7334 GPRESSURE: 8258000 -153.446 114.987 -142.635 75.3321 205.269 -183.091 -181.536 -116.825 -48.2256 PRESSAVG: 8258000 1.46121 20.8694 -13.8755 20.8694 2.12703 22.8198 -13.8754 22.8198 -2.54103 GPRESSAVG: 8258000 1.53696 20.7499 -13.5615 20.6827 2.06439 22.7447 -13.8617 23.1571 -2.65864 TIMING: 8258000 CPU: 21473.3, 0.00256177/step Wall: 21473.3, 0.00256177/step, 1.23961 hours remaining, 211.296875 MB of memory in use. ENERGY: 8258000 586.7320 1888.5664 1699.9133 104.6387 -212694.3761 18294.9339 0.0000 0.0000 34578.3404 -155541.2515 299.8813 -190119.5919 -155446.0621 299.2648 -34.0509 1.1991 562733.6326 0.3491 0.3142 PRESSURE: 8259000 -174.726 124.6 16.1555 124.6 -104.87 -150.992 16.1559 -150.993 -72.641 GPRESSURE: 8259000 -218.861 83.5122 11.985 217.11 4.07598 -151.74 19.64 -150.108 -33.8942 PRESSAVG: 8259000 15.4089 -10.7912 2.76314 -10.7912 -3.38366 -18.203 2.76312 -18.203 6.1591 GPRESSAVG: 8259000 15.4155 -10.9128 2.37331 -10.8901 -3.39679 -17.8556 2.95565 -18.5962 6.25718 TIMING: 8259000 CPU: 21475.8, 0.00256965/step Wall: 21475.8, 0.00256965/step, 1.24271 hours remaining, 211.296875 MB of memory in use. ENERGY: 8259000 594.1098 1798.4593 1706.2717 108.3050 -212423.1948 18236.6520 0.0000 0.0000 34323.8238 -155655.5732 297.6740 -189979.3969 -155561.7935 298.8303 -117.4121 -82.8930 560927.9118 6.0614 6.0920 PRESSURE: 8260000 57.9079 -13.0874 92.0078 -13.0873 -123.775 -30.5241 92.0077 -30.5241 -82.2069 GPRESSURE: 8260000 69.0775 -2.43779 162.035 -45.8471 -53.6965 -22.0764 27.4798 -9.13197 -65.6195 PRESSAVG: 8260000 16.95 -23.0826 45.657 -23.0826 -22.2382 15.5715 45.657 15.5715 12.933 GPRESSAVG: 8260000 17.1908 -23.2732 45.3448 -23.1689 -22.5393 14.9834 45.4091 15.8843 13.0585 TIMING: 8260000 CPU: 21478.4, 0.00256889/step Wall: 21478.4, 0.00256889/step, 1.24163 hours remaining, 211.296875 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: 8260000 640.2230 1745.4110 1700.1971 87.4367 -212407.4384 18238.5154 0.0000 0.0000 34456.2981 -155539.3571 298.8229 -189995.6553 -155444.8596 298.2257 -49.3580 -16.7461 560480.2248 2.5483 2.5700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8260000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8260000 WRITING COORDINATES TO RESTART FILE AT STEP 8260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21482.7 LDB: ============== END OF LOAD BALANCING =============== 21482.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21482.7 LDB: ============= START OF LOAD BALANCING ============== 21483 LDB: Largest compute 5841 load 0.025690 is 21.6% of average load 0.119152 LDB: Average compute 0.001349 is 1.1% of average load 0.119152 LDB: TIME 21483 LOAD: AVG 0.119152 MAX 0.165217 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 21483 LOAD: AVG 0.119152 MAX 0.165217 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: TIME 21483 LOAD: AVG 0.119152 MAX 0.165217 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: ============== END OF LOAD BALANCING =============== 21483 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21483 PRESSURE: 8261000 -30.4636 -27.4753 -78.2799 -27.4753 -132.363 86.1367 -78.2812 86.1385 -259.104 GPRESSURE: 8261000 -11.1201 -115.946 -9.44829 44.3712 -40.1876 179.976 -152.458 78.356 -267.918 PRESSAVG: 8261000 16.7608 -5.25476 -11.6108 -5.25477 8.65787 17.4122 -11.6108 17.4122 -9.54664 GPRESSAVG: 8261000 16.9203 -4.97217 -11.6946 -5.39678 9.00059 18.1721 -11.639 17.5213 -9.60796 TIMING: 8261000 CPU: 21481.2, 0.00283746/step Wall: 21481.2, 0.00283746/step, 1.37065 hours remaining, 212.382812 MB of memory in use. ENERGY: 8261000 632.7028 1733.4745 1717.9843 103.6158 -212170.5601 18241.1104 0.0000 0.0000 34512.8941 -155228.7781 299.3137 -189741.6722 -155133.4472 299.1787 -140.6433 -106.4086 562271.5892 5.2907 5.4376 PRESSURE: 8262000 -20.3031 98.9507 -13.2844 98.9501 7.25012 9.22907 -13.2851 9.22834 48.8675 GPRESSURE: 8262000 25.5359 88.006 -36.05 20.2154 2.93345 -62.6292 70.0187 41.9353 112.657 PRESSAVG: 8262000 15.2751 -3.29053 6.86219 -3.29053 -32.0471 13.228 6.86217 13.228 10.2495 GPRESSAVG: 8262000 15.266 -3.08965 6.75828 -3.13291 -32.2099 13.3292 6.94263 13.1087 10.241 TIMING: 8262000 CPU: 21483.8, 0.00255876/step Wall: 21483.8, 0.00255876/step, 1.23531 hours remaining, 212.382812 MB of memory in use. ENERGY: 8262000 618.9371 1793.6368 1723.5064 107.7377 -212516.1626 18362.2075 0.0000 0.0000 34613.0508 -155297.0862 300.1823 -189910.1370 -155209.8890 299.8760 11.9382 47.0423 562324.5370 -2.1742 -2.2343 PRESSURE: 8263000 -179.181 78.3431 88.6561 78.3436 -167.006 -113.823 88.6557 -113.823 -23.1593 GPRESSURE: 8263000 -183.844 59.5877 12.1332 36.3343 -105.695 -141.071 137.589 -122.333 14.6842 PRESSAVG: 8263000 -9.90023 15.7474 -10.8293 15.7474 3.82995 -0.00657614 -10.8294 -0.00659167 4.50142 GPRESSAVG: 8263000 -10.1297 15.4726 -11.1176 15.8189 3.63914 -0.342551 -10.8482 0.0312444 4.82019 TIMING: 8263000 CPU: 21486.4, 0.00256754/step Wall: 21486.4, 0.00256754/step, 1.23884 hours remaining, 212.382812 MB of memory in use. ENERGY: 8263000 593.6854 1779.4717 1705.9937 102.8462 -212151.6203 18091.9667 0.0000 0.0000 34452.4579 -155425.1988 298.7896 -189877.6567 -155326.9573 299.6542 -123.1156 -91.6182 562238.1349 -0.5230 -0.5568 PRESSURE: 8264000 -276.061 -168.226 -12.0695 -168.226 18.3438 109.533 -12.0697 109.534 -35.0669 GPRESSURE: 8264000 -239.417 -75.0255 48.0467 -210.04 71.7018 37.4407 -109.268 137.361 -23.9683 PRESSAVG: 8264000 -38.7151 -17.2331 -25.5757 -17.233 33.9502 6.46134 -25.5757 6.46138 5.82325 GPRESSAVG: 8264000 -38.6634 -17.3468 -25.156 -16.9085 34.0868 6.42865 -26.0091 6.63366 5.73573 TIMING: 8264000 CPU: 21488.9, 0.00256268/step Wall: 21488.9, 0.00256268/step, 1.23578 hours remaining, 212.382812 MB of memory in use. ENERGY: 8264000 591.8026 1750.5265 1734.4520 122.6792 -212253.2690 18219.2160 0.0000 0.0000 34688.1483 -155146.4444 300.8336 -189834.5927 -155052.6339 300.4467 -97.5948 -63.8945 560697.3722 0.3528 0.3864 LDB: ============= START OF LOAD BALANCING ============== 21493 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21493 LDB: =============== DONE WITH MIGRATION ================ 21493 LDB: ============= START OF LOAD BALANCING ============== 21493.2 LDB: Largest compute 5842 load 0.024459 is 20.5% of average load 0.119158 LDB: Average compute 0.001352 is 1.1% of average load 0.119158 LDB: TIME 21493.2 LOAD: AVG 0.119158 MAX 0.16301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 21493.2 LOAD: AVG 0.119158 MAX 0.16301 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 21493.2 LOAD: AVG 0.119158 MAX 0.16301 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: ============== END OF LOAD BALANCING =============== 21493.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 21493.2 Info: useSync: 0 useProxySync: 0 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8265000 WRITING COORDINATES TO RESTART FILE AT STEP 8265000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8265000 -280.795 -6.80261 -58.3668 -6.80273 -30.5516 -91.8789 -58.3676 -91.8771 -101.774 GPRESSURE: 8265000 -190.832 -45.0947 -60.8854 -1.71094 -28.5389 5.80136 -38.6575 -138.658 -99.0729 PRESSAVG: 8265000 -3.20984 -11.4457 -13.4314 -11.4457 -12.9676 -12.577 -13.4314 -12.577 29.6613 GPRESSAVG: 8265000 -3.28234 -11.1611 -13.6695 -11.5385 -13.1113 -12.0837 -13.064 -12.7553 29.946 TIMING: 8265000 CPU: 21491.5, 0.00261655/step Wall: 21491.5, 0.00261655/step, 1.26103 hours remaining, 211.359375 MB of memory in use. ENERGY: 8265000 589.0632 1805.8511 1725.8122 91.1141 -211784.8824 17953.8579 0.0000 0.0000 34438.1599 -155181.0242 298.6656 -189619.1840 -155085.6109 300.3596 -137.7070 -106.1481 562900.9431 4.4946 4.5174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8265000 WRITING VELOCITIES TO RESTART FILE AT STEP 8265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8266000 149.648 -15.5156 18.1063 -15.5153 -332.843 -30.2284 18.1064 -30.2287 275.668 GPRESSURE: 8266000 206.571 -29.7214 -28.2922 23.9455 -268.969 -26.2517 71.4078 -3.25718 261.355 PRESSAVG: 8266000 -21.7576 -7.70373 7.9849 -7.70368 -17.2264 -27.1035 7.9849 -27.1034 28.5094 GPRESSAVG: 8266000 -21.4881 -7.82796 8.05683 -7.6855 -17.143 -27.2136 8.06352 -27.2503 28.3402 TIMING: 8266000 CPU: 21494.1, 0.00257187/step Wall: 21494.1, 0.00257187/step, 1.23878 hours remaining, 211.359375 MB of memory in use. ENERGY: 8266000 637.0220 1749.0244 1746.1781 99.1270 -212284.5618 18365.9082 0.0000 0.0000 34679.0126 -155008.2894 300.7544 -189687.3020 -154917.0559 299.9722 30.8242 66.3191 563354.7897 -3.4915 -3.4303 PRESSURE: 8267000 -187.216 -28.8054 -85.5104 -28.8058 -231.242 132.105 -85.5089 132.103 -248.318 GPRESSURE: 8267000 -136.433 -25.1515 -141.196 72.3216 -200.367 94.1997 -1.23956 130.474 -243.005 PRESSAVG: 8267000 -13.8978 -16.4017 4.09994 -16.4017 -10.3894 -23.6236 4.09995 -23.6236 24.3785 GPRESSAVG: 8267000 -13.9365 -16.7098 4.5689 -16.3136 -10.4527 -23.9481 4.0405 -23.3496 24.6406 TIMING: 8267000 CPU: 21496.7, 0.00256715/step Wall: 21496.7, 0.00256715/step, 1.2358 hours remaining, 211.359375 MB of memory in use. ENERGY: 8267000 590.9651 1806.0543 1733.4717 104.4268 -211508.1787 17743.3363 0.0000 0.0000 34690.0314 -154839.8930 300.8499 -189529.9244 -154740.9631 301.0388 -222.2584 -193.2683 563735.9447 0.0304 0.0838 PRESSURE: 8268000 2.06669 1.25238 -45.2513 1.252 65.6201 17.0208 -45.2517 17.0209 -31.4985 GPRESSURE: 8268000 -4.43067 26.384 -50.8626 -78.8012 127.315 -74.1953 34.1415 32.5289 5.14926 PRESSAVG: 8268000 -8.8546 11.1447 18.8287 11.1447 7.76095 18.6622 18.8287 18.6622 -29.3563 GPRESSAVG: 8268000 -8.76923 10.955 18.4673 10.8287 7.80314 19.0759 18.7566 18.4274 -29.4152 TIMING: 8268000 CPU: 21499.2, 0.00256885/step Wall: 21499.2, 0.00256885/step, 1.2359 hours remaining, 211.359375 MB of memory in use. ENERGY: 8268000 620.0088 1847.6768 1690.2246 101.1636 -212162.6496 18234.1895 0.0000 0.0000 34737.2750 -154932.1113 301.2597 -189669.3863 -154837.0268 300.4048 12.0628 42.6779 561702.2390 -10.1500 -10.1271 LDB: ============= START OF LOAD BALANCING ============== 21503.3 LDB: ============== END OF LOAD BALANCING =============== 21503.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21503.3 LDB: ============= START OF LOAD BALANCING ============== 21503.5 LDB: Largest compute 5842 load 0.025537 is 21.4% of average load 0.119123 LDB: Average compute 0.001343 is 1.1% of average load 0.119123 LDB: TIME 21503.5 LOAD: AVG 0.119123 MAX 0.164722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.898 MB LDB: TIME 21503.5 LOAD: AVG 0.119123 MAX 0.164722 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.043 MB LDB: TIME 21503.5 LOAD: AVG 0.119123 MAX 0.164722 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.043 MB LDB: ============== END OF LOAD BALANCING =============== 21503.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21503.6 PRESSURE: 8269000 12.072 58.4345 53.3118 58.4338 -10.5761 -60.4224 53.3115 -60.4255 -150.452 GPRESSURE: 8269000 65.2295 -11.8631 46.5645 27.5426 12.4463 -42.7688 2.58627 -28.2896 -128.925 PRESSAVG: 8269000 12.1891 3.69066 -3.71449 3.69063 23.6916 19.935 -3.71446 19.935 -20.6422 GPRESSAVG: 8269000 12.1755 3.8713 -3.7628 4.33121 23.8636 19.8838 -3.75357 20.4147 -20.4965 TIMING: 8269000 CPU: 21501.8, 0.00258695/step Wall: 21501.8, 0.00258695/step, 1.24389 hours remaining, 212.574219 MB of memory in use. ENERGY: 8269000 581.6536 1813.4053 1720.2178 96.1854 -212517.2429 18456.7810 0.0000 0.0000 34285.4028 -155563.5971 297.3408 -189848.9999 -155470.6480 299.6348 -49.6518 -17.0831 563557.0192 5.0795 5.1808 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8270000 WRITING COORDINATES TO RESTART FILE AT STEP 8270000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8270000 -108.256 -192.089 -0.711089 -192.089 -137.65 1.59625 -0.71125 1.5969 -8.94804 GPRESSURE: 8270000 -127.14 -125.749 -110.628 -120.133 -71.3289 66.3902 41.1722 -36.7365 37.5428 PRESSAVG: 8270000 -16.4679 -15.8469 -21.473 -15.847 -14.4006 10.2286 -21.473 10.2286 25.5305 GPRESSAVG: 8270000 -16.5761 -15.5936 -21.2407 -16.196 -14.0675 10.4108 -21.7182 9.89546 25.334 TIMING: 8270000 CPU: 21504.4, 0.00257693/step Wall: 21504.4, 0.00257693/step, 1.23836 hours remaining, 212.898438 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: 8270000 621.3349 1794.3835 1728.7703 102.5201 -212379.1350 18193.0219 0.0000 0.0000 34268.8022 -155670.3021 297.1968 -189939.1042 -155571.7012 298.5345 -84.9513 -53.6419 561712.8448 -1.7793 -1.7699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8270000 WRITING VELOCITIES TO RESTART FILE AT STEP 8270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8271000 19.2282 -105.501 84.9727 -105.502 -10.3893 160.686 84.9738 160.687 182.213 GPRESSURE: 8271000 9.96233 -99.6018 111.049 -132.913 25.2345 178.353 154.609 90.8983 256.768 PRESSAVG: 8271000 -7.89861 16.2889 -7.21478 16.2889 0.35744 28.5357 -7.21479 28.5357 19.5918 GPRESSAVG: 8271000 -7.79178 16.4228 -7.39485 16.2605 0.0913413 28.3177 -6.77349 28.6794 19.8792 TIMING: 8271000 CPU: 21507, 0.00257489/step Wall: 21507, 0.00257489/step, 1.23666 hours remaining, 212.898438 MB of memory in use. ENERGY: 8271000 602.9549 1734.8150 1724.5273 99.1375 -212522.4152 18365.7325 0.0000 0.0000 34491.1614 -155504.0866 299.1252 -189995.2480 -155415.9979 298.3116 63.6838 97.3216 561832.8218 4.0169 4.0596 PRESSURE: 8272000 -230.06 146.69 52.5699 146.689 -91.5912 15.1029 52.5706 15.1026 139.177 GPRESSURE: 8272000 -210.465 129.599 126.319 135.477 -16.9965 -16.867 18.7877 91.9613 143.667 PRESSAVG: 8272000 -28.0397 19.536 -10.27 19.536 -1.58833 -2.69893 -10.27 -2.69896 37.5948 GPRESSAVG: 8272000 -27.9246 19.3469 -9.92492 19.6147 -1.57964 -2.47465 -10.5788 -2.82582 37.6117 TIMING: 8272000 CPU: 21509.6, 0.002567/step Wall: 21509.6, 0.002567/step, 1.23216 hours remaining, 212.898438 MB of memory in use. ENERGY: 8272000 568.5021 1797.6410 1719.6019 114.5792 -212213.4537 18047.5538 0.0000 0.0000 34660.3222 -155305.2536 300.5923 -189965.5758 -155210.1448 299.0340 -60.8249 -27.9314 561850.0052 2.6556 2.7025 LDB: ============= START OF LOAD BALANCING ============== 21513.6 LDB: ============== END OF LOAD BALANCING =============== 21513.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21513.6 LDB: ============= START OF LOAD BALANCING ============== 21513.9 LDB: Largest compute 5841 load 0.026740 is 22.4% of average load 0.119139 LDB: Average compute 0.001347 is 1.1% of average load 0.119139 LDB: TIME 21513.9 LOAD: AVG 0.119139 MAX 0.163255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 21513.9 LOAD: AVG 0.119139 MAX 0.163255 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 21513.9 LOAD: AVG 0.119139 MAX 0.163255 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: ============== END OF LOAD BALANCING =============== 21513.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21513.9 PRESSURE: 8273000 -67.4681 -100.02 -78.5531 -100.021 -110.296 91.6603 -78.5529 91.6594 -201.89 GPRESSURE: 8273000 -38.7632 -64.4304 -34.0766 -78.8364 -70.937 157.272 -112.277 12.0116 -176.279 PRESSAVG: 8273000 -22.4535 -13.8462 15.9316 -13.8462 12.8738 -9.08227 15.9316 -9.08229 18.8632 GPRESSAVG: 8273000 -22.8581 -13.9952 15.8062 -13.4767 12.9387 -9.59957 16.1488 -8.75772 18.9367 TIMING: 8273000 CPU: 21512.1, 0.00259152/step Wall: 21512.1, 0.00259152/step, 1.24321 hours remaining, 211.035156 MB of memory in use. ENERGY: 8273000 652.6207 1854.4324 1694.9744 111.9778 -212246.2215 18180.0441 0.0000 0.0000 34442.7549 -155309.4173 298.7054 -189752.1722 -155221.3414 299.2518 -126.5511 -95.3264 562525.9025 3.0945 3.0058 PRESSURE: 8274000 68.1476 24.4065 90.0729 24.4071 203.429 -23.9432 90.0739 -23.942 -28.4038 GPRESSURE: 8274000 85.3795 16.2273 164.863 -14.5323 214.086 -77.549 40.3919 10.1599 32.0195 PRESSAVG: 8274000 14.7279 -8.52004 -12.6041 -8.52004 -45.5927 9.54621 -12.6041 9.54623 22.2421 GPRESSAVG: 8274000 14.622 -8.38426 -12.6618 -8.37697 -45.5291 9.95446 -12.7008 9.09291 22.2182 TIMING: 8274000 CPU: 21514.7, 0.00258031/step Wall: 21514.7, 0.00258031/step, 1.23711 hours remaining, 211.035156 MB of memory in use. ENERGY: 8274000 593.8404 1801.3363 1725.8027 109.9637 -212528.1250 18460.0556 0.0000 0.0000 34642.4338 -155194.6924 300.4372 -189837.1263 -155099.6539 299.5976 81.0575 110.4950 562311.8993 -2.8742 -2.8963 WRITING COORDINATES TO DCD FILE MD.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: 8275000 63.6086 14.6033 12.3372 14.6032 64.8577 -79.0088 12.337 -79.0075 -141.8 GPRESSURE: 8275000 151.191 -39.0517 27.0601 9.61958 16.3023 -51.3227 -11.5857 -124.505 -82.551 PRESSAVG: 8275000 25.9217 -2.1406 14.427 -2.14061 -4.4782 -14.4001 14.427 -14.4002 1.82632 GPRESSAVG: 8275000 26.0862 -1.87426 14.3012 -2.38362 -4.63121 -14.4152 14.1226 -14.5181 1.75412 TIMING: 8275000 CPU: 21517.4, 0.00263695/step Wall: 21517.4, 0.00263695/step, 1.26354 hours remaining, 211.164062 MB of memory in use. ENERGY: 8275000 591.5839 1807.6624 1711.8719 99.7184 -212248.4952 18318.6939 0.0000 0.0000 34475.4996 -155243.4651 298.9894 -189718.9647 -155156.6257 298.8895 -4.4447 28.3141 562204.5733 7.7566 7.7364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8275000 PRESSURE: 8276000 257.026 41.2706 -212.894 41.2728 20.7513 -13.8159 -212.894 -13.8151 242.685 GPRESSURE: 8276000 255.239 101.765 -259.038 -32.2261 107.339 -9.04154 -102.499 -76.6957 266.118 PRESSAVG: 8276000 -14.9781 10.5269 -29.8268 10.5268 1.12507 -12.1804 -29.8268 -12.1804 19.6389 GPRESSAVG: 8276000 -15.0695 10.3796 -29.9676 10.9101 1.35392 -12.0711 -29.8816 -12.0534 19.524 TIMING: 8276000 CPU: 21519.9, 0.00257317/step Wall: 21519.9, 0.00257317/step, 1.23226 hours remaining, 211.164062 MB of memory in use. ENERGY: 8276000 586.9439 1776.6404 1704.3321 109.5889 -212776.8821 18645.7431 0.0000 0.0000 34515.2064 -155438.4274 299.3338 -189953.6338 -155346.3310 299.1277 173.4875 209.5655 562407.4647 1.9286 1.9361 LDB: ============= START OF LOAD BALANCING ============== 21524 LDB: ============== END OF LOAD BALANCING =============== 21524 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21524 LDB: ============= START OF LOAD BALANCING ============== 21524.2 LDB: Largest compute 5841 load 0.025404 is 21.3% of average load 0.119123 LDB: Average compute 0.001347 is 1.1% of average load 0.119123 LDB: TIME 21524.2 LOAD: AVG 0.119123 MAX 0.161149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.832 MB LDB: TIME 21524.2 LOAD: AVG 0.119123 MAX 0.161149 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.832 MB LDB: TIME 21524.2 LOAD: AVG 0.119123 MAX 0.161149 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21524.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21524.2 PRESSURE: 8277000 -211.149 -176.681 -118.265 -176.681 81.3376 209.34 -118.264 209.34 20.2839 GPRESSURE: 8277000 -112.972 -147.132 -126.362 -220.982 145.633 247.748 -109.565 143.114 -28.9062 PRESSAVG: 8277000 13.5512 18.6529 9.16989 18.6529 13.7757 1.86844 9.16989 1.86846 -14.8263 GPRESSAVG: 8277000 13.6931 19.0929 9.52618 18.5397 13.7372 1.66453 9.1321 1.76626 -14.9272 TIMING: 8277000 CPU: 21522.5, 0.00258798/step Wall: 21522.5, 0.00258798/step, 1.23864 hours remaining, 210.199219 MB of memory in use. ENERGY: 8277000 570.3099 1771.0373 1718.8458 100.2092 -212313.4000 18091.3492 0.0000 0.0000 34491.2688 -155570.3798 299.1262 -190061.6486 -155474.5297 298.9791 -36.5090 1.2515 560189.2615 4.1669 4.1677 PRESSURE: 8278000 22.198 -47.8095 5.46927 -47.8095 -201.276 -78.9828 5.47071 -78.982 6.28275 GPRESSURE: 8278000 63.801 -40.7672 -31.5302 -37.0857 -201.07 -105.906 37.8489 -111.362 58.7507 PRESSAVG: 8278000 20.3936 -9.38304 -6.92131 -9.38305 -40.7744 0.762855 -6.92134 0.762881 16.4734 GPRESSAVG: 8278000 20.3498 -9.78899 -6.98045 -9.23885 -40.5041 1.03398 -6.80575 0.519357 16.2509 TIMING: 8278000 CPU: 21525.1, 0.0025654/step Wall: 21525.1, 0.0025654/step, 1.22712 hours remaining, 210.199219 MB of memory in use. ENERGY: 8278000 630.0892 1765.4153 1729.2998 98.5294 -212667.0899 18400.8615 0.0000 0.0000 34407.8184 -155635.0764 298.4024 -190042.8948 -155545.4085 298.5494 -57.5985 -26.1726 562146.6780 -1.3025 -1.3011 PRESSURE: 8279000 -38.1605 71.634 83.43 71.6337 -27.2635 53.3239 83.4292 53.3239 27.8858 GPRESSURE: 8279000 -59.3438 52.0465 35.8338 120.699 15.6266 68.489 110.142 -44.381 103.862 PRESSAVG: 8279000 3.27802 11.1977 -11.8087 11.1977 -14.0424 -21.0287 -11.8087 -21.0287 11.718 GPRESSAVG: 8279000 3.1246 11.4438 -11.9876 11.1392 -14.1702 -21.3473 -11.8364 -20.745 11.9845 TIMING: 8279000 CPU: 21527.7, 0.00258166/step Wall: 21527.7, 0.00258166/step, 1.23418 hours remaining, 210.199219 MB of memory in use. ENERGY: 8279000 634.5996 1825.0774 1700.1619 99.0250 -212248.0538 18162.4436 0.0000 0.0000 34557.3781 -155269.3681 299.6995 -189826.7462 -155186.2303 299.4716 -12.5127 20.0483 562648.7793 0.3179 0.3130 WRITING COORDINATES TO DCD FILE MD.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 59.7817 35.0411 212.718 35.041 -42.0886 -84.5888 212.719 -84.5896 18.3294 GPRESSURE: 8280000 106.997 46.4264 264.396 -8.93006 11.6596 -163.807 164.789 -43.2699 28.1884 PRESSAVG: 8280000 -2.85523 -9.54706 8.31429 -9.54701 0.87639 -6.93481 8.3143 -6.93489 -8.62953 GPRESSAVG: 8280000 -2.79786 -9.24264 8.30613 -9.68452 0.791791 -6.93362 8.1658 -6.75954 -8.45208 TIMING: 8280000 CPU: 21530.3, 0.00261716/step Wall: 21530.3, 0.00261716/step, 1.25042 hours remaining, 210.199219 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: 8280000 620.5075 1795.9630 1687.6990 91.9917 -212414.4032 18298.6734 0.0000 0.0000 34629.7025 -155289.8660 300.3267 -189919.5685 -155198.4196 299.5712 12.0075 48.9482 562090.9898 -3.5361 -3.4860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8280000 LDB: ============= START OF LOAD BALANCING ============== 21534.3 LDB: ============== END OF LOAD BALANCING =============== 21534.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21534.3 LDB: ============= START OF LOAD BALANCING ============== 21534.6 LDB: Largest compute 5841 load 0.025466 is 21.4% of average load 0.119173 LDB: Average compute 0.001345 is 1.1% of average load 0.119173 LDB: TIME 21534.6 LOAD: AVG 0.119173 MAX 0.165532 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 21534.6 LOAD: AVG 0.119173 MAX 0.165532 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.996 MB LDB: TIME 21534.6 LOAD: AVG 0.119173 MAX 0.165532 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.996 MB LDB: ============== END OF LOAD BALANCING =============== 21534.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21534.6 PRESSURE: 8281000 -16.5634 -81.6166 203.992 -81.6169 -257.001 50.1037 203.992 50.1043 -52.1317 GPRESSURE: 8281000 61.6945 -56.4536 218.231 -100.38 -206.691 65.5396 116.367 83.6725 -80.0497 PRESSAVG: 8281000 3.93352 10.2183 8.37553 10.2183 -17.3211 -5.30281 8.37555 -5.30282 25.0889 GPRESSAVG: 8281000 4.09254 10.0206 8.19142 10.1666 -17.0843 -5.43314 8.45144 -5.63778 24.8121 TIMING: 8281000 CPU: 21532.9, 0.00258412/step Wall: 21532.9, 0.00258412/step, 1.23392 hours remaining, 211.804688 MB of memory in use. ENERGY: 8281000 634.2610 1774.9445 1713.2553 87.8735 -212367.6379 18048.5804 0.0000 0.0000 34438.7774 -155669.9458 298.6709 -190108.7232 -155580.3547 298.8081 -108.5654 -75.0153 561276.9379 3.9004 3.9401 PRESSURE: 8282000 65.7344 -35.4245 12.5438 -35.4244 -103.888 34.0344 12.5441 34.0335 3.16849 GPRESSURE: 8282000 105.257 -58.2203 76.7287 -30.1139 -54.3311 -35.0276 61.7342 88.8893 8.37611 PRESSAVG: 8282000 15.0608 13.456 -0.64658 13.456 -26.73 -6.21599 -0.646548 -6.21599 17.6037 GPRESSAVG: 8282000 14.8944 13.257 -0.314824 13.5247 -26.6873 -5.93867 -0.85532 -6.17369 17.5674 TIMING: 8282000 CPU: 21535.4, 0.00256875/step Wall: 21535.4, 0.00256875/step, 1.22586 hours remaining, 211.875000 MB of memory in use. ENERGY: 8282000 633.2797 1787.9471 1700.0612 104.1507 -212066.1139 18181.4437 0.0000 0.0000 34353.1580 -155306.0733 297.9284 -189659.2313 -155208.4257 298.7455 -11.6617 19.7672 561501.7559 1.9782 1.9248 PRESSURE: 8283000 -109.143 -105.355 53.9664 -105.356 48.1423 -98.4948 53.9657 -98.4945 32.232 GPRESSURE: 8283000 -103.954 -65.7707 37.6267 -100.636 126.017 -114.583 50.3287 -157.59 51.172 PRESSAVG: 8283000 54.8371 21.0424 0.201895 21.0423 -26.1376 -31.0491 0.20189 -31.0491 -11.2323 GPRESSAVG: 8283000 54.6761 21.0922 -0.396555 21.0021 -26.1103 -30.7349 0.56073 -31.6426 -11.1872 TIMING: 8283000 CPU: 21538, 0.00256616/step Wall: 21538, 0.00256616/step, 1.22392 hours remaining, 211.875000 MB of memory in use. ENERGY: 8283000 603.8095 1764.2364 1706.3080 112.6943 -212701.9616 18265.9976 0.0000 0.0000 34482.5091 -155766.4067 299.0502 -190248.9158 -155670.7224 298.9921 -9.5895 24.4117 561296.0870 5.8224 5.7929 PRESSURE: 8284000 -98.6383 -63.8965 52.6384 -63.8975 -117.897 45.0135 52.6386 45.0145 74.2517 GPRESSURE: 8284000 -132.849 -67.7681 -23.7937 -43.4691 -27.1582 -49.4848 -30.816 160.072 115.601 PRESSAVG: 8284000 5.40218 33.4753 -8.45191 33.4753 -28.0688 -20.6688 -8.45191 -20.6688 25.3174 GPRESSAVG: 8284000 5.42598 33.4895 -8.28304 33.2195 -28.3993 -20.9304 -8.63464 -19.9605 25.437 TIMING: 8284000 CPU: 21540.6, 0.00256262/step Wall: 21540.6, 0.00256262/step, 1.22151 hours remaining, 211.875000 MB of memory in use. ENERGY: 8284000 570.8608 1838.6141 1747.4484 100.5589 -212651.8535 18245.8573 0.0000 0.0000 34380.0924 -155768.4216 298.1620 -190148.5140 -155679.3651 298.1049 -47.4279 -14.8023 562919.7789 0.8836 0.8213 LDB: ============= START OF LOAD BALANCING ============== 21544.6 LDB: ============== END OF LOAD BALANCING =============== 21544.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21544.6 LDB: ============= START OF LOAD BALANCING ============== 21544.9 LDB: Largest compute 5841 load 0.026674 is 22.4% of average load 0.119128 LDB: Average compute 0.001341 is 1.1% of average load 0.119128 LDB: TIME 21544.9 LOAD: AVG 0.119128 MAX 0.165007 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.316 MB LDB: TIME 21544.9 LOAD: AVG 0.119128 MAX 0.165007 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.52 MB LDB: TIME 21544.9 LOAD: AVG 0.119128 MAX 0.165007 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.52 MB LDB: ============== END OF LOAD BALANCING =============== 21544.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21544.9 WRITING COORDINATES TO DCD FILE MD.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: 8285000 5.52044 -50.2886 106.088 -50.2884 49.6486 -62.5859 106.088 -62.5862 77.329 GPRESSURE: 8285000 -20.6601 -2.12111 52.5879 -2.77652 114.527 -99.0814 140.637 -19.4071 143.764 PRESSAVG: 8285000 -2.62947 16.9393 31.9689 16.9393 3.1093 -0.600144 31.9689 -0.600135 9.22346 GPRESSAVG: 8285000 -2.67822 16.9949 32.38 17.4254 3.05979 -0.587358 31.7318 -0.831984 9.3063 TIMING: 8285000 CPU: 21543.2, 0.00259443/step Wall: 21543.2, 0.00259443/step, 1.23596 hours remaining, 210.847656 MB of memory in use. ENERGY: 8285000 600.4162 1792.9101 1717.4117 95.7547 -212837.7840 18512.2861 0.0000 0.0000 34401.3441 -155717.6610 298.3463 -190119.0051 -155624.3989 298.7888 44.1660 79.2102 561739.7172 3.2344 3.2293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8285000 PRESSURE: 8286000 -172.465 57.0087 58.2969 57.0085 13.0304 -61.4952 58.2976 -61.4953 -285.328 GPRESSURE: 8286000 -149.87 3.50387 26.8047 54.9401 41.478 -29.4525 -8.45354 -81.7239 -253.69 PRESSAVG: 8286000 -14.8138 9.37903 -5.60948 9.37906 4.67813 -6.7546 -5.60953 -6.75465 5.93825 GPRESSAVG: 8286000 -14.9965 9.61795 -5.81181 9.16721 4.57944 -6.78195 -5.63611 -6.48301 5.8237 TIMING: 8286000 CPU: 21545.7, 0.00258043/step Wall: 21545.7, 0.00258043/step, 1.22857 hours remaining, 210.847656 MB of memory in use. ENERGY: 8286000 628.6328 1780.3310 1730.4074 104.7963 -212301.5188 18205.2782 0.0000 0.0000 34303.3687 -155548.7044 297.4966 -189852.0731 -155461.5346 299.0316 -148.2544 -120.6940 561938.5030 -1.3991 -1.5311 PRESSURE: 8287000 -118.749 -29.894 51.1618 -29.8933 -249.532 37.3362 51.1619 37.3346 -303.076 GPRESSURE: 8287000 -147.251 -25.7215 58.3483 -45.8163 -191.449 72.4684 -14.4092 -7.69968 -234.374 PRESSAVG: 8287000 -2.1186 4.46569 -8.70412 4.4657 41.9815 -15.7439 -8.70418 -15.7439 -41.4833 GPRESSAVG: 8287000 -2.32412 4.36615 -8.85295 4.15553 42.0405 -15.6834 -8.71109 -16.2284 -41.3952 TIMING: 8287000 CPU: 21548.3, 0.00257845/step Wall: 21548.3, 0.00257845/step, 1.22691 hours remaining, 210.847656 MB of memory in use. ENERGY: 8287000 600.1187 1773.2620 1718.8105 90.5470 -211773.4796 17777.2804 0.0000 0.0000 34297.6034 -155515.8576 297.4466 -189813.4610 -155420.7270 298.1720 -223.7856 -191.0247 561086.6768 -0.5401 -0.5596 PRESSURE: 8288000 -214.297 73.4645 -143.881 73.4643 52.3171 28.0387 -143.881 28.0397 235.848 GPRESSURE: 8288000 -216.748 127.781 -121.569 114.579 73.445 54.9378 -148.99 -78.0808 301.686 PRESSAVG: 8288000 4.34078 -7.4055 -30.5213 -7.40552 -9.04026 10.1654 -30.5213 10.1654 14.0721 GPRESSAVG: 8288000 4.31793 -7.44767 -30.6398 -7.1501 -9.14364 10.4197 -30.37 9.91504 13.955 TIMING: 8288000 CPU: 21550.9, 0.00257011/step Wall: 21550.9, 0.00257011/step, 1.22223 hours remaining, 210.847656 MB of memory in use. ENERGY: 8288000 617.9570 1765.6675 1705.7681 94.0558 -212419.8414 18319.3032 0.0000 0.0000 34546.8874 -155370.2022 299.6085 -189917.0897 -155279.4857 299.0815 24.6228 52.7942 561001.6659 3.1242 3.0431 LDB: ============= START OF LOAD BALANCING ============== 21554.9 LDB: ============== END OF LOAD BALANCING =============== 21554.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21554.9 LDB: ============= START OF LOAD BALANCING ============== 21555.2 LDB: Largest compute 5841 load 0.025084 is 21.0% of average load 0.119188 LDB: Average compute 0.001346 is 1.1% of average load 0.119188 LDB: TIME 21555.2 LOAD: AVG 0.119188 MAX 0.16437 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 21555.2 LOAD: AVG 0.119188 MAX 0.16437 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 21555.2 LOAD: AVG 0.119188 MAX 0.16437 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 21555.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21555.2 PRESSURE: 8289000 -111.227 -96.5499 4.57658 -96.5515 28.9134 -87.038 4.57526 -87.0366 127.239 GPRESSURE: 8289000 -120.559 6.70007 65.5863 -143.757 21.3054 -126.635 25.3686 -132.781 248.085 PRESSAVG: 8289000 -14.4349 31.4828 -1.92676 31.4828 20.6643 -6.53395 -1.92678 -6.53398 -8.71001 GPRESSAVG: 8289000 -14.5607 31.7091 -1.82463 31.3776 20.6316 -6.69262 -1.61016 -6.14461 -8.50995 TIMING: 8289000 CPU: 21553.5, 0.00257798/step Wall: 21553.5, 0.00257798/step, 1.22526 hours remaining, 211.296875 MB of memory in use. ENERGY: 8289000 597.9985 1765.7877 1720.5519 94.1450 -212230.5753 18213.8190 0.0000 0.0000 34300.9507 -155537.3225 297.4756 -189838.2732 -155441.6264 299.0050 14.9752 49.6106 561095.4251 -0.8269 -0.8130 PRESSURE: 8290000 -427.474 -51.9454 -146.24 -51.9459 -302.511 -80.9653 -146.24 -80.9656 -316.614 GPRESSURE: 8290000 -328.769 -31.7926 -75.762 -44.6 -328.465 0.0563487 -189.68 -77.6827 -283.12 PRESSAVG: 8290000 5.98893 13.136 24.7544 13.136 11.021 -4.9992 24.7544 -4.99918 -18.4441 GPRESSAVG: 8290000 5.84467 12.857 24.4375 13.2611 11.0296 -4.9973 24.4351 -5.33529 -18.3947 TIMING: 8290000 CPU: 21556, 0.00256393/step Wall: 21556, 0.00256393/step, 1.21787 hours remaining, 211.496094 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: 8290000 576.0116 1781.1616 1719.5720 99.8583 -211740.1317 17767.0113 0.0000 0.0000 34339.5375 -155456.9793 297.8103 -189796.5168 -155362.8418 298.9696 -348.8659 -313.4510 563844.2259 -0.4781 -0.5068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8290000 WRITING COORDINATES TO DCD FILE MD.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 -11.1448 -63.8624 -74.1768 -63.8616 -71.1387 -214.31 -74.1779 -214.312 169.368 GPRESSURE: 8291000 36.8607 -85.1029 -25.8202 -24.145 -44.8388 -194.949 -68.9202 -132.231 204.395 PRESSAVG: 8291000 -23.3198 -11.2443 5.99176 -11.2443 0.950373 -4.98221 5.99171 -4.98225 23.1617 GPRESSAVG: 8291000 -22.6464 -11.3756 6.26401 -11.2221 0.682718 -5.28322 5.84804 -4.93377 22.9846 TIMING: 8291000 CPU: 21558.7, 0.00266002/step Wall: 21558.7, 0.00266002/step, 1.26277 hours remaining, 211.496094 MB of memory in use. ENERGY: 8291000 581.9275 1749.1444 1707.3212 103.4609 -212467.1986 18282.8035 0.0000 0.0000 34469.1685 -155573.3726 298.9345 -190042.5411 -155480.4101 298.7972 29.0280 65.4724 560656.0536 0.2641 0.3403 PRESSURE: 8292000 -60.2021 237.84 134.885 237.84 8.63689 52.6883 134.886 52.6891 -145.015 GPRESSURE: 8292000 -1.13893 204.817 92.3445 190.914 63.2141 67.3291 191.007 97.9863 -168.358 PRESSAVG: 8292000 37.8486 22.5301 -34.1551 22.5301 -20.0995 -8.38844 -34.1551 -8.3885 -13.8503 GPRESSAVG: 8292000 37.1971 22.7351 -34.1749 22.5126 -19.4389 -8.12128 -34.468 -8.59276 -13.9487 TIMING: 8292000 CPU: 21561.3, 0.00256317/step Wall: 21561.3, 0.00256317/step, 1.21608 hours remaining, 211.496094 MB of memory in use. ENERGY: 8292000 594.5843 1703.0802 1706.8534 99.7697 -212500.4876 18370.7754 0.0000 0.0000 34457.6689 -155567.7558 298.8348 -190025.4247 -155478.2697 298.0384 -65.5266 -35.4275 562372.6203 1.2996 1.2698 LDB: ============= START OF LOAD BALANCING ============== 21565.3 LDB: ============== END OF LOAD BALANCING =============== 21565.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21565.3 LDB: ============= START OF LOAD BALANCING ============== 21565.6 LDB: Largest compute 5841 load 0.024697 is 20.7% of average load 0.119166 LDB: Average compute 0.001341 is 1.1% of average load 0.119166 LDB: TIME 21565.6 LOAD: AVG 0.119166 MAX 0.164013 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.324 MB LDB: TIME 21565.6 LOAD: AVG 0.119166 MAX 0.164013 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: TIME 21565.6 LOAD: AVG 0.119166 MAX 0.164013 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: ============== END OF LOAD BALANCING =============== 21565.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21565.6 PRESSURE: 8293000 73.5443 -55.3529 30.4596 -55.353 -163.768 -21.348 30.4595 -21.349 147.583 GPRESSURE: 8293000 43.0931 -15.9908 49.7516 -16.8272 -53.1383 -92.4765 -58.0065 51.9959 164.975 PRESSAVG: 8293000 5.64606 19.4354 19.0216 19.4354 32.7894 46.2936 19.0216 46.2936 -30.642 GPRESSAVG: 8293000 5.88892 19.3271 19.0833 19.6676 32.704 45.8387 19.2171 46.9886 -30.8454 TIMING: 8293000 CPU: 21563.8, 0.00257909/step Wall: 21563.8, 0.00257909/step, 1.22292 hours remaining, 213.093750 MB of memory in use. ENERGY: 8293000 568.3548 1785.7407 1721.4290 103.8095 -212502.9550 18383.4412 0.0000 0.0000 34692.8838 -155247.2960 300.8747 -189940.1799 -155149.8711 298.9720 19.1197 51.6433 562214.7912 2.5978 2.5825 PRESSURE: 8294000 -215.85 180 -64.4061 179.999 -274.253 -17.3682 -64.4063 -17.3696 -123.35 GPRESSURE: 8294000 -181.566 170.538 -50.3647 97.7579 -238.255 29.9764 -133.328 -24.2008 -90.5844 PRESSAVG: 8294000 7.7801 0.919233 -17.4666 0.919197 0.892982 -6.20079 -17.4666 -6.20077 -13.0985 GPRESSAVG: 8294000 7.49884 0.712343 -17.6743 1.05476 0.711996 -5.59457 -17.2218 -7.00124 -13.0438 TIMING: 8294000 CPU: 21566.4, 0.00257586/step Wall: 21566.4, 0.00257586/step, 1.22067 hours remaining, 213.093750 MB of memory in use. ENERGY: 8294000 618.2370 1789.4190 1690.9517 108.5660 -212644.1156 18051.3483 0.0000 0.0000 34759.9104 -155625.6832 301.4560 -190385.5936 -155538.2974 299.0801 -204.4843 -170.1351 560959.7548 -1.4752 -1.6110 WRITING COORDINATES TO DCD FILE MD.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: 8295000 -140.646 -145.355 198.567 -145.355 296.916 154.324 198.567 154.323 -173.196 GPRESSURE: 8295000 -66.9028 -150.847 192.463 -76.0419 265.565 239.921 229.341 53.0369 -120.979 PRESSAVG: 8295000 4.25523 8.59463 6.16502 8.59463 10.2996 20.623 6.16507 20.6231 -11.8976 GPRESSAVG: 8295000 4.10571 8.54288 6.12464 8.66347 10.4097 20.5138 5.7563 20.8562 -11.8504 TIMING: 8295000 CPU: 21569, 0.00260816/step Wall: 21569, 0.00260816/step, 1.23525 hours remaining, 213.093750 MB of memory in use. ENERGY: 8295000 628.0532 1808.4068 1757.2017 105.1994 -212579.6016 18158.2124 0.0000 0.0000 34562.0481 -155560.4799 299.7400 -190122.5280 -155473.5245 299.2994 -5.6421 25.8945 560071.0243 0.8857 0.8884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8295000 PRESSURE: 8296000 -56.8395 -7.70852 -63.7897 -7.70747 172.073 31.8335 -63.7904 31.8349 193.997 GPRESSURE: 8296000 55.7797 -19.9578 -128.033 14.6686 184.344 6.41684 0.713922 144.273 180.901 PRESSAVG: 8296000 6.19614 12.4759 -0.256683 12.4759 -13.3048 -0.37925 -0.256695 -0.379219 17.0761 GPRESSAVG: 8296000 6.60941 12.8042 -0.403497 12.1138 -13.7295 -0.032553 -0.187736 -0.311239 16.9567 TIMING: 8296000 CPU: 21571.6, 0.0025762/step Wall: 21571.6, 0.0025762/step, 1.2194 hours remaining, 213.093750 MB of memory in use. ENERGY: 8296000 594.9675 1797.3373 1731.0940 104.4482 -212691.0981 18427.6886 0.0000 0.0000 34572.8138 -155462.7487 299.8334 -190035.5625 -155368.4159 299.1716 103.0768 140.3415 560849.1906 3.3225 3.2789 LDB: ============= START OF LOAD BALANCING ============== 21575.6 LDB: ============== END OF LOAD BALANCING =============== 21575.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21575.6 LDB: ============= START OF LOAD BALANCING ============== 21575.9 LDB: Largest compute 5841 load 0.024259 is 20.3% of average load 0.119213 LDB: Average compute 0.001340 is 1.1% of average load 0.119213 LDB: TIME 21575.9 LOAD: AVG 0.119213 MAX 0.163195 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.449 MB LDB: TIME 21575.9 LOAD: AVG 0.119213 MAX 0.163195 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: TIME 21575.9 LOAD: AVG 0.119213 MAX 0.163195 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: ============== END OF LOAD BALANCING =============== 21575.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21575.9 PRESSURE: 8297000 -100.278 -53.8511 -75.787 -53.8504 -150.944 -195.266 -75.7863 -195.268 -66.2163 GPRESSURE: 8297000 -88.8787 80.279 -8.75567 -199.872 -109.168 -175.231 -48.7197 -139.849 -16.7533 PRESSAVG: 8297000 7.33534 -22.1338 27.0366 -22.1338 -1.48945 0.650898 27.0366 0.650856 -6.94611 GPRESSAVG: 8297000 7.37797 -22.1973 27.211 -22.1664 -1.58614 0.721207 27.1941 0.517273 -6.98376 TIMING: 8297000 CPU: 21574.2, 0.00257133/step Wall: 21574.2, 0.00257133/step, 1.21638 hours remaining, 213.023438 MB of memory in use. ENERGY: 8297000 604.1023 1819.5305 1704.4512 109.6285 -212377.2793 18040.0363 0.0000 0.0000 34556.8776 -155542.6529 299.6952 -190099.5305 -155448.1876 298.9523 -105.8128 -71.6000 563283.5193 -0.3667 -0.3973 PRESSURE: 8298000 69.3339 -3.21193 52.1273 -3.21174 -57.0698 -84.906 52.1275 -84.9049 -151.636 GPRESSURE: 8298000 107.947 -18.7453 45.1692 -37.6164 -39.4294 -67.601 83.0992 -70.5267 -113.273 PRESSAVG: 8298000 5.84051 20.933 -10.2749 20.933 -6.25545 -9.97313 -10.2749 -9.97307 -20.2128 GPRESSAVG: 8298000 5.84203 21.2488 -10.0443 20.7253 -6.17516 -10.176 -10.5612 -9.36059 -20.2799 TIMING: 8298000 CPU: 21576.7, 0.00256896/step Wall: 21576.7, 0.00256896/step, 1.21455 hours remaining, 213.093750 MB of memory in use. ENERGY: 8298000 581.2300 1747.5198 1724.3816 98.1359 -212713.1178 18439.3923 0.0000 0.0000 34456.7619 -155665.6964 298.8269 -190122.4583 -155572.1921 297.9369 -46.4572 -14.9187 562716.9379 -6.8759 -6.8710 PRESSURE: 8299000 -135.779 15.9652 36.7848 15.9649 -97.0928 89.3882 36.7844 89.3888 160.871 GPRESSURE: 8299000 -114.493 22.8209 59.3622 -47.9815 -63.5486 20.4757 52.9449 159.171 213.288 PRESSAVG: 8299000 8.60852 7.96581 -11.1263 7.96584 -37.0173 -3.31705 -11.1263 -3.31706 13.3485 GPRESSAVG: 8299000 8.69169 8.17622 -11.2934 8.33477 -37.0919 -3.26807 -10.6841 -3.1426 13.2792 TIMING: 8299000 CPU: 21579.3, 0.00256918/step Wall: 21579.3, 0.00256918/step, 1.21394 hours remaining, 213.093750 MB of memory in use. ENERGY: 8299000 599.1301 1781.3854 1741.5279 107.6503 -212693.6940 18301.7094 0.0000 0.0000 34486.8235 -155675.4675 299.0876 -190162.2910 -155585.0917 298.1999 -24.0002 11.7489 559764.9998 -5.0201 -5.0403 PRESSURE: 8300000 -93.3988 -96.1568 4.347 -96.1566 -101.318 90.9444 4.34773 90.9454 113.904 GPRESSURE: 8300000 -92.3108 9.3856 -8.08809 -117.452 -63.0712 75.4326 6.49949 68.1169 175.37 PRESSAVG: 8300000 11.9632 -2.14827 -11.2447 -2.1483 -14.8739 -16.5772 -11.2447 -16.5772 20.8009 GPRESSAVG: 8300000 11.7574 -2.56422 -11.6493 -2.12368 -14.686 -16.4846 -11.2215 -17.0963 20.802 TIMING: 8300000 CPU: 21581.9, 0.00256847/step Wall: 21581.9, 0.00256847/step, 1.21289 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: 8300000 634.9864 1762.4991 1722.4425 113.4351 -212714.9132 18268.7365 0.0000 0.0000 34442.0409 -155770.7727 298.6992 -190212.8135 -155673.6268 298.9448 -26.9378 6.6627 560227.9613 5.9634 5.9578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8300000 WRITING COORDINATES TO DCD FILE MD.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 ============== 21586 LDB: ============== END OF LOAD BALANCING =============== 21586 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21586 LDB: ============= START OF LOAD BALANCING ============== 21586.3 LDB: Largest compute 5841 load 0.025990 is 21.8% of average load 0.119172 LDB: Average compute 0.001343 is 1.1% of average load 0.119172 LDB: TIME 21586.3 LOAD: AVG 0.119172 MAX 0.169221 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.539 MB LDB: TIME 21586.3 LOAD: AVG 0.119172 MAX 0.169221 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: TIME 21586.3 LOAD: AVG 0.119172 MAX 0.169221 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21586.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21586.3 PRESSURE: 8301000 -155.678 -115.49 3.58297 -115.49 -126.75 -113.634 3.58279 -113.634 100.188 GPRESSURE: 8301000 -94.6579 -60 -14.2292 -126.871 -67.8057 -117.16 30.2584 -139.375 74.6234 PRESSAVG: 8301000 -1.26684 1.3494 9.8699 1.34947 10.7761 -10.1396 9.86991 -10.1396 -2.34776 GPRESSAVG: 8301000 -1.16645 1.43101 10.216 1.06963 10.8111 -10.1971 9.39422 -9.961 -2.33635 TIMING: 8301000 CPU: 21584.6, 0.00270229/step Wall: 21584.6, 0.00270229/step, 1.27533 hours remaining, 213.929688 MB of memory in use. ENERGY: 8301000 548.1277 1735.0462 1720.4128 105.5963 -212382.3929 18110.2201 0.0000 0.0000 34665.3746 -155497.6152 300.6361 -190162.9898 -155403.1898 298.8025 -60.7468 -29.2800 561259.9322 2.3872 2.4361 PRESSURE: 8302000 -48.6624 112.215 -53.7908 112.215 140.076 13.3153 -53.7918 13.3145 -109.086 GPRESSURE: 8302000 22.4446 74.1953 -52.4023 34.6631 214.785 -2.26087 -51.9751 35.2418 -151.484 PRESSAVG: 8302000 31.268 8.46819 -21.3315 8.46824 -37.1594 2.75675 -21.3315 2.75668 4.67146 GPRESSAVG: 8302000 31.291 8.32358 -21.2094 8.80801 -37.0635 3.08175 -21.2043 2.92616 4.71468 TIMING: 8302000 CPU: 21587.2, 0.00257704/step Wall: 21587.2, 0.00257704/step, 1.2155 hours remaining, 213.937500 MB of memory in use. ENERGY: 8302000 607.4394 1738.3657 1732.4932 95.6021 -212305.1275 18201.2070 0.0000 0.0000 34256.2650 -155673.7551 297.0881 -189930.0201 -155584.2660 297.8278 -5.8909 28.5818 561989.8633 -0.4067 -0.3526 PRESSURE: 8303000 -45.1219 -56.8763 106.765 -56.8761 -63.2248 20.6617 106.763 20.6606 -282.517 GPRESSURE: 8303000 8.14128 -92.2165 76.356 -47.008 -92.2801 21.6308 138.527 10.1281 -208.476 PRESSAVG: 8303000 14.6187 11.8901 -10.5161 11.8901 -14.689 -10.7994 -10.5161 -10.7994 10.006 GPRESSAVG: 8303000 14.7422 11.8084 -10.7444 11.2988 -14.9113 -10.9546 -10.5962 -11.1996 10.0481 TIMING: 8303000 CPU: 21589.7, 0.00257721/step Wall: 21589.7, 0.00257721/step, 1.21487 hours remaining, 213.937500 MB of memory in use. ENERGY: 8303000 617.9912 1759.9412 1735.0893 103.5446 -211692.8293 17850.7041 0.0000 0.0000 34433.3946 -155192.1644 298.6243 -189625.5589 -155100.4683 299.0094 -130.2880 -97.5381 561769.2319 3.3119 3.2930 PRESSURE: 8304000 -127.233 -99.2831 33.4848 -99.2829 -24.9645 136.734 33.4845 136.734 106.381 GPRESSURE: 8304000 -34.3221 42.8276 10.9711 -83.1863 0.623131 103.843 83.1659 45.7113 97.4094 PRESSAVG: 8304000 11.2618 -10.9948 -21.1261 -10.9949 26.9364 -9.5417 -21.1261 -9.5417 -43.8659 GPRESSAVG: 8304000 11.2846 -10.5802 -20.6943 -10.7178 27.1841 -9.66333 -20.9757 -9.09345 -44.0464 TIMING: 8304000 CPU: 21592.3, 0.00257002/step Wall: 21592.3, 0.00257002/step, 1.21076 hours remaining, 213.937500 MB of memory in use. ENERGY: 8304000 606.2439 1808.0699 1686.3249 89.3004 -211831.6268 18046.8365 0.0000 0.0000 34256.2437 -155338.6075 297.0879 -189594.8512 -155237.7203 298.9875 -15.2723 21.2368 561139.4115 -1.8892 -1.8593 LDB: ============= START OF LOAD BALANCING ============== 21596.3 LDB: ============== END OF LOAD BALANCING =============== 21596.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21596.3 LDB: ============= START OF LOAD BALANCING ============== 21596.6 LDB: Largest compute 5841 load 0.026233 is 22.0% of average load 0.119128 LDB: Average compute 0.001338 is 1.1% of average load 0.119128 LDB: TIME 21596.6 LOAD: AVG 0.119128 MAX 0.166521 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.703 MB LDB: TIME 21596.6 LOAD: AVG 0.119128 MAX 0.166521 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.703 MB LDB: TIME 21596.6 LOAD: AVG 0.119128 MAX 0.166521 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.703 MB LDB: ============== END OF LOAD BALANCING =============== 21596.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21596.6 WRITING VELOCITIES TO RESTART FILE AT STEP 8305000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8305000 WRITING COORDINATES TO RESTART FILE AT STEP 8305000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8305000 95.1738 69.1741 -128.244 69.1723 -67.9995 194.533 -128.243 194.534 -266.04 GPRESSURE: 8305000 159.571 122.021 -162.371 44.7368 -79.9046 156.106 3.34968 146.563 -212.112 PRESSAVG: 8305000 36.5006 -6.27149 -9.95336 -6.27153 6.15164 -23.0219 -9.95337 -23.022 -40.5497 GPRESSAVG: 8305000 36.3449 -6.53083 -10.5483 -6.55806 5.61121 -22.4647 -9.41322 -23.806 -39.9889 TIMING: 8305000 CPU: 21594.9, 0.0026175/step Wall: 21594.9, 0.0026175/step, 1.23241 hours remaining, 211.351562 MB of memory in use. ENERGY: 8305000 622.4387 1771.3142 1704.8734 101.3660 -212170.8724 18101.5867 0.0000 0.0000 34685.3820 -155183.9114 300.8096 -189869.2934 -155086.1598 299.2965 -79.6218 -44.1483 561402.4722 0.7008 0.6557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8305000 PRESSURE: 8306000 4.05692 72.1911 -24.146 72.1913 99.6102 9.82268 -24.1465 9.8221 65.2947 GPRESSURE: 8306000 125.093 106.798 -17.8375 64.7321 97.0642 -18.091 -45.5533 68.249 51.8804 PRESSAVG: 8306000 2.57008 24.5348 -24.3341 24.5348 5.92812 20.1381 -24.3341 20.1381 -17.8216 GPRESSAVG: 8306000 2.51026 24.568 -23.9145 24.8644 6.25905 19.8744 -25.0961 20.6945 -17.878 TIMING: 8306000 CPU: 21597.5, 0.00256882/step Wall: 21597.5, 0.00256882/step, 1.20877 hours remaining, 211.351562 MB of memory in use. ENERGY: 8306000 586.7962 1831.4228 1719.6756 100.3808 -212234.1200 18340.3451 0.0000 0.0000 34904.0546 -154751.4449 302.7061 -189655.4996 -154658.2748 300.1796 56.3206 91.3458 561706.2948 -3.1078 -3.0362 PRESSURE: 8307000 -126.758 -53.3633 -31.1442 -53.3618 56.5863 -144.021 -31.1446 -144.021 117.6 GPRESSURE: 8307000 -53.1869 -16.9108 -116.755 -48.6625 99.3116 -128.463 -45.332 -105.929 97.3013 PRESSAVG: 8307000 30.0191 -8.99147 -31.9405 -8.99147 5.81706 -16.8789 -31.9406 -16.8789 -42.4598 GPRESSAVG: 8307000 30.129 -9.16174 -31.7538 -9.04787 5.74595 -16.3804 -31.5968 -17.1859 -42.4873 TIMING: 8307000 CPU: 21600.1, 0.00257745/step Wall: 21600.1, 0.00257745/step, 1.21212 hours remaining, 211.351562 MB of memory in use. ENERGY: 8307000 620.5499 1731.4826 1714.3387 96.4874 -211894.5588 18192.7197 0.0000 0.0000 34557.6999 -154981.2805 299.7023 -189538.9804 -154888.0875 300.7397 15.8094 47.8087 561258.7992 -2.2079 -2.2041 PRESSURE: 8308000 -202.717 -16.4424 -288.688 -16.4419 -117.219 -127.482 -288.688 -127.482 -23.4119 GPRESSURE: 8308000 -143.547 67.2871 -286.833 7.525 -139.082 -128.305 -229.697 -141.582 30.1543 PRESSAVG: 8308000 -11.2376 10.9217 -6.27195 10.9217 23.4106 7.13566 -6.27195 7.13566 -2.22257 GPRESSAVG: 8308000 -11.2744 11.197 -6.73883 11.1015 23.3032 7.13454 -5.93229 6.804 -2.0586 TIMING: 8308000 CPU: 21602.6, 0.00256547/step Wall: 21602.6, 0.00256547/step, 1.20577 hours remaining, 211.351562 MB of memory in use. ENERGY: 8308000 613.1384 1757.4438 1701.5536 106.4657 -212092.5134 18129.2638 0.0000 0.0000 34599.0218 -155185.6262 300.0607 -189784.6480 -155096.8366 299.5273 -114.4491 -84.1582 562219.3928 3.3168 3.3234 LDB: ============= START OF LOAD BALANCING ============== 21606.7 LDB: ============== END OF LOAD BALANCING =============== 21606.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21606.7 LDB: ============= START OF LOAD BALANCING ============== 21606.9 LDB: Largest compute 5841 load 0.025390 is 21.3% of average load 0.119161 LDB: Average compute 0.001334 is 1.1% of average load 0.119161 LDB: TIME 21606.9 LOAD: AVG 0.119161 MAX 0.166649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.184 MB LDB: TIME 21606.9 LOAD: AVG 0.119161 MAX 0.166649 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.387 MB LDB: TIME 21606.9 LOAD: AVG 0.119161 MAX 0.166649 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21606.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21606.9 PRESSURE: 8309000 -181.37 -65.8181 -33.0934 -65.8186 128.947 -9.70205 -33.093 -9.70231 -232.224 GPRESSURE: 8309000 -109.11 -160.669 -9.27745 -21.8932 107.572 -8.79439 -27.7443 -35.7232 -180.239 PRESSAVG: 8309000 1.58419 -29.4158 -15.8416 -29.4157 2.47357 -7.55066 -15.8416 -7.55061 10.2019 GPRESSAVG: 8309000 1.55894 -29.648 -15.6601 -29.5306 2.63811 -7.58093 -16.3405 -7.51922 9.90661 TIMING: 8309000 CPU: 21605.2, 0.00257609/step Wall: 21605.2, 0.00257609/step, 1.21005 hours remaining, 211.613281 MB of memory in use. ENERGY: 8309000 604.6552 1853.9509 1722.3011 98.1507 -212219.5441 18145.1839 0.0000 0.0000 34639.1567 -155156.1455 300.4087 -189795.3022 -155055.0885 299.7424 -94.8821 -60.5925 561543.7402 4.7532 4.7012 WRITING COORDINATES TO DCD FILE MD.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: 8310000 -109.375 24.9383 151.421 24.9394 -43.8463 59.0863 151.421 59.0875 -232.431 GPRESSURE: 8310000 -79.1962 -3.35025 102.636 40.1873 30.0115 51.6982 135.62 107.525 -235.24 PRESSAVG: 8310000 -6.4044 -0.0364528 4.07787 -0.0364835 62.444 -15.8254 4.07786 -15.8254 -49.0326 GPRESSAVG: 8310000 -6.24811 0.0290734 3.88292 -0.0267745 62.2603 -15.6969 3.91262 -15.8291 -49.0706 TIMING: 8310000 CPU: 21607.8, 0.00259779/step Wall: 21607.8, 0.00259779/step, 1.21952 hours remaining, 211.816406 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 568.6859 1786.5282 1745.1433 94.4970 -212209.2583 18131.4274 0.0000 0.0000 34719.0492 -155163.9273 301.1016 -189882.9765 -155064.8328 299.8896 -128.5510 -94.8081 562375.3012 2.3357 2.3139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8310000 PRESSURE: 8311000 30.5368 155.863 -139.472 155.863 2.33734 -127.713 -139.471 -127.714 33.2453 GPRESSURE: 8311000 82.5095 131.255 -186.848 110.494 13.2509 -118.974 -54.2087 -70.634 59.0081 PRESSAVG: 8311000 25.0224 -2.22234 44.4625 -2.22234 -9.75758 -13.9801 44.4624 -13.98 -2.42108 GPRESSAVG: 8311000 24.63 -2.16936 44.4761 -2.18696 -9.8076 -14.0791 44.883 -13.7753 -2.12455 TIMING: 8311000 CPU: 21610.4, 0.0025677/step Wall: 21610.4, 0.0025677/step, 1.20468 hours remaining, 211.816406 MB of memory in use. ENERGY: 8311000 570.6175 1738.9313 1726.3551 107.6055 -212761.5830 18458.0214 0.0000 0.0000 34750.0177 -155410.0346 301.3702 -190160.0523 -155310.3793 299.5512 22.0398 51.5895 561637.8931 4.2813 4.2326 PRESSURE: 8312000 -194.868 48.3064 -71.1236 48.3058 -120.283 0.254757 -71.1244 0.255555 -23.5232 GPRESSURE: 8312000 -146.268 9.54782 -99.7679 60.9289 -36.0064 -29.7406 -57.82 56.7989 -57.8961 PRESSAVG: 8312000 -4.81308 2.97481 -15.0285 2.9748 -20.5057 -34.7499 -15.0284 -34.7499 26.8039 GPRESSAVG: 8312000 -4.66222 2.69247 -15.0371 3.61216 -20.17 -34.4894 -15.0661 -34.9739 26.5342 TIMING: 8312000 CPU: 21612.9, 0.00256719/step Wall: 21612.9, 0.00256719/step, 1.20373 hours remaining, 211.816406 MB of memory in use. ENERGY: 8312000 649.5439 1814.6939 1762.3992 92.3049 -212373.0126 18212.9221 0.0000 0.0000 34295.5481 -155545.6005 297.4288 -189841.1485 -155453.2666 298.2268 -112.8914 -80.0568 561890.1790 0.4951 0.5673 LDB: ============= START OF LOAD BALANCING ============== 21617 LDB: ============== END OF LOAD BALANCING =============== 21617 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21617 LDB: ============= START OF LOAD BALANCING ============== 21617.2 LDB: Largest compute 5841 load 0.024914 is 20.9% of average load 0.119166 LDB: Average compute 0.001339 is 1.1% of average load 0.119166 LDB: TIME 21617.2 LOAD: AVG 0.119166 MAX 0.168385 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.156 MB LDB: TIME 21617.2 LOAD: AVG 0.119166 MAX 0.168385 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: TIME 21617.2 LOAD: AVG 0.119166 MAX 0.168385 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: ============== END OF LOAD BALANCING =============== 21617.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21617.2 PRESSURE: 8313000 159.58 48.498 -8.71426 48.4977 26.1976 62.7507 -8.71444 62.7494 147.973 GPRESSURE: 8313000 178.633 9.56645 29.2421 114.69 78.7164 53.2271 -44.2692 74.7209 178.139 PRESSAVG: 8313000 -13.8 -5.56923 -43.7867 -5.5692 -12.6408 17.1947 -43.7867 17.1947 12.533 GPRESSAVG: 8313000 -13.5208 -5.31413 -43.795 -5.75096 -12.9582 16.637 -43.8252 17.023 12.599 TIMING: 8313000 CPU: 21615.5, 0.00257233/step Wall: 21615.5, 0.00257233/step, 1.20542 hours remaining, 210.910156 MB of memory in use. ENERGY: 8313000 614.5761 1798.4357 1707.8719 105.4375 -212597.2383 18506.1004 0.0000 0.0000 34457.3646 -155407.4521 298.8321 -189864.8166 -155316.9356 298.5735 111.2501 145.1630 560494.7640 -4.6359 -4.6267 PRESSURE: 8314000 118.395 -56.2455 47.5895 -56.2461 377.056 -28.4091 47.5897 -28.409 -83.5156 GPRESSURE: 8314000 129.493 -50.464 118.697 -39.2115 433.951 6.84761 33.3021 19.2052 -61.1017 PRESSAVG: 8314000 -24.0428 -7.38571 3.0811 -7.38571 23.7608 3.80463 3.0811 3.80458 5.33294 GPRESSAVG: 8314000 -24.3035 -7.45887 2.94227 -7.32652 23.9654 3.93017 2.64251 4.20965 5.58068 TIMING: 8314000 CPU: 21618.1, 0.0025628/step Wall: 21618.1, 0.0025628/step, 1.20024 hours remaining, 211.113281 MB of memory in use. ENERGY: 8314000 604.0256 1801.0587 1676.9520 98.5057 -212764.3111 18596.6860 0.0000 0.0000 34558.7802 -155428.3030 299.7117 -189987.0833 -155335.2763 299.5164 137.3117 167.4472 561169.6177 1.6836 1.7475 PRESSURE: 8315000 -107.318 34.0214 118.713 34.0204 68.1064 -202.097 118.714 -202.096 -39.2544 GPRESSURE: 8315000 -32.1426 15.7398 96.3427 13.4829 81.3299 -98.6624 130.04 -253.111 -33.2665 PRESSAVG: 8315000 7.64261 20.4026 -6.07974 20.4026 11.6796 -44.5127 -6.07975 -44.5127 -16.9286 GPRESSAVG: 8315000 7.53742 20.5141 -6.25105 19.6342 11.6755 -43.7942 -6.15246 -44.825 -17.0273 TIMING: 8315000 CPU: 21620.6, 0.00256328/step Wall: 21620.6, 0.00256328/step, 1.19976 hours remaining, 211.113281 MB of memory in use. ENERGY: 8315000 608.0995 1756.6927 1720.4737 107.0651 -212462.4276 18407.5081 0.0000 0.0000 34610.9686 -155251.6198 300.1643 -189862.5884 -155160.5872 299.4722 -26.1554 5.3069 562790.6982 0.7979 0.7285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8315000 WRITING COORDINATES TO DCD FILE MD.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 -218.484 -4.72904 -231.047 -4.72839 -164.41 -87.296 -231.047 -87.2955 -146.221 GPRESSURE: 8316000 -137.506 -94.5888 -209.868 56.5103 -103.977 -82.4967 -250.954 -12.3821 -194.119 PRESSAVG: 8316000 20.8583 12.3049 -18.8507 12.3049 -14.4664 7.13283 -18.8507 7.13285 -7.35335 GPRESSAVG: 8316000 20.8529 12.5095 -18.5835 12.7537 -14.2036 7.00985 -19.0439 6.97301 -7.43049 TIMING: 8316000 CPU: 21623.2, 0.00258777/step Wall: 21623.2, 0.00258777/step, 1.2105 hours remaining, 211.113281 MB of memory in use. ENERGY: 8316000 623.0829 1768.0931 1737.0923 99.7851 -212341.6003 18207.1960 0.0000 0.0000 34351.8951 -155554.4558 297.9174 -189906.3508 -155461.6385 299.2151 -176.3715 -145.2005 562500.0946 -0.3205 -0.2604 LDB: ============= START OF LOAD BALANCING ============== 21627.3 LDB: ============== END OF LOAD BALANCING =============== 21627.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21627.3 LDB: ============= START OF LOAD BALANCING ============== 21627.5 LDB: Largest compute 5841 load 0.023514 is 19.7% of average load 0.119182 LDB: Average compute 0.001337 is 1.1% of average load 0.119182 LDB: TIME 21627.5 LOAD: AVG 0.119182 MAX 0.166834 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.848 MB LDB: TIME 21627.5 LOAD: AVG 0.119182 MAX 0.166834 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 21627.5 LOAD: AVG 0.119182 MAX 0.166834 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: ============== END OF LOAD BALANCING =============== 21627.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21627.5 PRESSURE: 8317000 124.386 -97.6245 -29.8032 -97.625 -4.61909 -4.93877 -29.8027 -4.9381 78.1997 GPRESSURE: 8317000 149.103 -68.0126 -77.0846 -24.8503 36.4995 69.0707 67.6682 -10.8989 96.0535 PRESSAVG: 8317000 2.30638 3.03148 -15.6165 3.03149 -13.8375 -53.1512 -15.6165 -53.1513 11.795 GPRESSAVG: 8317000 2.37118 2.9951 -15.4327 3.14753 -14.0663 -53.2936 -15.1829 -53.0321 11.681 TIMING: 8317000 CPU: 21625.8, 0.00257346/step Wall: 21625.8, 0.00257346/step, 1.20309 hours remaining, 210.785156 MB of memory in use. ENERGY: 8317000 588.7248 1819.7409 1733.3559 106.1926 -211895.4127 18054.1670 0.0000 0.0000 34362.4647 -155230.7668 298.0091 -189593.2315 -155134.0747 298.8647 65.9890 93.8854 562070.1920 0.0880 -0.0047 PRESSURE: 8318000 49.9803 171.168 -37.3305 171.168 -159.215 -230.752 -37.3315 -230.753 8.39697 GPRESSURE: 8318000 -12.2617 211.054 44.8423 205.701 -71.8077 -264.115 -43.3869 -190.112 82.7664 PRESSAVG: 8318000 -3.05871 20.805 11.8797 20.805 -4.18882 -24.0147 11.8797 -24.0147 0.0898028 GPRESSAVG: 8318000 -3.12329 20.4789 12.265 20.5542 -3.81687 -23.9868 11.0609 -24.2222 0.258888 TIMING: 8318000 CPU: 21628.4, 0.00257063/step Wall: 21628.4, 0.00257063/step, 1.20105 hours remaining, 210.785156 MB of memory in use. ENERGY: 8318000 631.0485 1725.6474 1736.9682 106.8770 -212228.8270 18258.2374 0.0000 0.0000 34677.1840 -155092.8646 300.7385 -189770.0486 -154991.8799 299.3146 -33.6125 -0.4343 563054.3534 -2.3859 -2.2271 PRESSURE: 8319000 -48.1544 105.975 40.603 105.975 27.9048 -161.338 40.6032 -161.338 -109.131 GPRESSURE: 8319000 -9.36385 163.423 32.8239 138.887 30.604 -159.038 50.7099 -205.133 -50.9401 PRESSAVG: 8319000 9.30598 7.58426 -25.4362 7.58424 12.7939 7.57801 -25.4361 7.57801 -38.9138 GPRESSAVG: 8319000 9.41627 7.80976 -26.2684 7.46215 12.717 7.51782 -24.8227 7.55916 -39.0741 TIMING: 8319000 CPU: 21630.9, 0.00256178/step Wall: 21630.9, 0.00256178/step, 1.19621 hours remaining, 210.785156 MB of memory in use. ENERGY: 8319000 618.5032 1764.7018 1704.9429 106.5120 -212493.9190 18319.5560 0.0000 0.0000 34518.8227 -155460.8803 299.3651 -189979.7030 -155366.4156 299.5242 -43.1269 -9.9000 560316.5056 -5.6046 -5.6469 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8320000 WRITING COORDINATES TO RESTART FILE AT STEP 8320000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8320000 62.2266 50.5636 73.1024 50.5636 26.8632 106.532 73.1022 106.533 160.258 GPRESSURE: 8320000 13.9297 -29.8973 126.587 120.013 107.285 95.3972 75.7237 26.6383 207.092 PRESSAVG: 8320000 16.3513 26.8545 -5.76734 26.8545 25.4859 11.0852 -5.76735 11.0852 -31.1884 GPRESSAVG: 8320000 16.3096 26.8505 -5.66795 27.1491 25.5558 11.2172 -5.88268 11.148 -31.2646 TIMING: 8320000 CPU: 21634.4, 0.0035105/step Wall: 21634.4, 0.0035105/step, 1.63823 hours remaining, 210.910156 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: 8320000 569.6560 1791.8224 1724.8560 88.8177 -212820.3568 18420.9827 0.0000 0.0000 34602.3290 -155621.8931 300.0893 -190224.2221 -155523.9699 298.8914 83.1159 109.4355 561075.8913 3.5496 3.5336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8320000 WRITING VELOCITIES TO RESTART FILE AT STEP 8320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21638.5 LDB: ============== END OF LOAD BALANCING =============== 21638.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21638.5 LDB: ============= START OF LOAD BALANCING ============== 21638.7 LDB: Largest compute 5841 load 0.024997 is 21.0% of average load 0.119192 LDB: Average compute 0.001333 is 1.1% of average load 0.119192 LDB: TIME 21638.7 LOAD: AVG 0.119192 MAX 0.165515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 21638.7 LOAD: AVG 0.119192 MAX 0.165515 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 21638.7 LOAD: AVG 0.119192 MAX 0.165515 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 21638.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21638.8 PRESSURE: 8321000 248.507 75.3539 -69.5411 75.3532 119.844 -75.3557 -69.5432 -75.355 103.583 GPRESSURE: 8321000 271.915 40.6545 -93.4928 92.2005 146.039 -104.49 43.8191 -29.5753 158.237 PRESSAVG: 8321000 -23.422 12.8923 -11.7542 12.8922 11.6121 3.50856 -11.7542 3.50858 17.1779 GPRESSAVG: 8321000 -23.3821 12.9297 -11.4131 12.8562 11.7077 3.23171 -11.5927 3.4264 17.1978 TIMING: 8321000 CPU: 21637, 0.00258803/step Wall: 21637, 0.00258803/step, 1.20703 hours remaining, 211.925781 MB of memory in use. ENERGY: 8321000 588.8102 1770.9951 1709.6148 110.3084 -212489.8502 18478.0089 0.0000 0.0000 34425.1317 -155406.9810 298.5526 -189832.1127 -155313.5726 299.2130 157.3112 192.0636 562621.3908 1.7893 1.8411 PRESSURE: 8322000 -237.147 58.7301 -36.9729 58.7298 68.1178 59.3923 -36.9712 59.3919 59.7068 GPRESSURE: 8322000 -173.405 4.94076 5.29646 93.8063 95.8916 1.20993 -104.361 94.6434 73.8671 PRESSAVG: 8322000 -4.7461 28.8584 -26.3557 28.8583 33.432 31.3311 -26.3558 31.3312 -30.2884 GPRESSAVG: 8322000 -4.49466 28.5056 -26.6313 28.9541 33.3548 31.7453 -26.7785 31.4792 -30.5682 TIMING: 8322000 CPU: 21639.6, 0.00256075/step Wall: 21639.6, 0.00256075/step, 1.19359 hours remaining, 212.125000 MB of memory in use. ENERGY: 8322000 610.6615 1750.9250 1726.6434 103.2580 -211842.8327 18045.7900 0.0000 0.0000 34457.9818 -155147.5730 298.8375 -189605.5548 -155052.6150 299.0658 -36.4407 -1.2154 562163.6694 -0.5342 -0.5693 PRESSURE: 8323000 -33.5166 -12.2591 44.7235 -12.2606 -42.1156 -3.3245 44.7235 -3.32512 46.2171 GPRESSURE: 8323000 90.5366 -51.1236 1.29429 90.865 -49.0358 33.4621 47.3715 -47.7141 29.3014 PRESSAVG: 8323000 -7.03687 -3.40626 -16.4271 -3.40627 48.8811 -5.61798 -16.427 -5.618 -43.4111 GPRESSAVG: 8323000 -7.00072 -3.07567 -16.1341 -3.06553 48.8209 -5.97382 -16.3231 -5.76859 -43.0871 TIMING: 8323000 CPU: 21642.2, 0.00257054/step Wall: 21642.2, 0.00257054/step, 1.19744 hours remaining, 212.125000 MB of memory in use. ENERGY: 8323000 579.0155 1750.1404 1703.3379 88.2743 -211994.8352 18147.7460 0.0000 0.0000 34756.8623 -154969.4589 301.4295 -189726.3212 -154881.1113 300.2386 -9.8050 23.6007 562079.3068 -0.5223 -0.4223 PRESSURE: 8324000 -4.09518 135.639 -141.12 135.64 -65.1972 102.476 -141.121 102.475 -49.1598 GPRESSURE: 8324000 27.5102 187.352 -21.2229 69.2233 -14.9286 20.9195 -195.482 138.241 -22.2236 PRESSAVG: 8324000 -1.88613 15.2316 18.8854 15.2315 16.7259 -11.2105 18.8853 -11.2104 -9.78481 GPRESSAVG: 8324000 -2.0909 15.4955 18.9156 14.8773 16.997 -10.8869 18.9744 -10.8665 -9.91754 TIMING: 8324000 CPU: 21644.7, 0.00255525/step Wall: 21644.7, 0.00255525/step, 1.18961 hours remaining, 212.125000 MB of memory in use. ENERGY: 8324000 576.8015 1750.8818 1716.3186 102.9588 -212326.0721 18285.8265 0.0000 0.0000 34796.9117 -155096.3732 301.7769 -189893.2849 -155005.2357 300.5342 -39.4840 -3.2140 563639.5374 1.6850 1.6629 LDB: ============= START OF LOAD BALANCING ============== 21648.7 LDB: ============== END OF LOAD BALANCING =============== 21648.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21648.8 LDB: ============= START OF LOAD BALANCING ============== 21649 LDB: Largest compute 5841 load 0.025871 is 21.7% of average load 0.119190 LDB: Average compute 0.001335 is 1.1% of average load 0.119190 LDB: TIME 21649 LOAD: AVG 0.11919 MAX 0.166132 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.699 MB LDB: TIME 21649 LOAD: AVG 0.11919 MAX 0.166132 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.699 MB LDB: TIME 21649 LOAD: AVG 0.11919 MAX 0.166132 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.699 MB LDB: ============== END OF LOAD BALANCING =============== 21649 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21649 WRITING COORDINATES TO DCD FILE MD.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: 8325000 -94.3414 -70.5067 77.8498 -70.5065 88.4415 -53.866 77.8503 -53.8651 36.6191 GPRESSURE: 8325000 -70.6171 -83.7438 138.996 -84.692 94.1575 -63.9981 120.845 -47.3034 99.8558 PRESSAVG: 8325000 21.1274 45.7559 2.24028 45.7559 9.40931 16.4507 2.24028 16.4507 -34.2418 GPRESSAVG: 8325000 21.0821 45.1124 1.94527 45.7767 9.26331 16.2176 2.58204 16.5265 -34.2543 TIMING: 8325000 CPU: 21647.3, 0.00261292/step Wall: 21647.3, 0.00261292/step, 1.21573 hours remaining, 212.953125 MB of memory in use. ENERGY: 8325000 591.1594 1784.3555 1737.9133 103.3953 -211761.7613 17949.9258 0.0000 0.0000 34685.0944 -154909.9177 300.8071 -189595.0120 -154810.1776 300.1801 10.2397 41.1320 562181.0302 -1.2350 -1.3030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8325000 PRESSURE: 8326000 -64.3871 39.1235 137.842 39.1245 -93.3605 -82.2982 137.843 -82.2973 -250.691 GPRESSURE: 8326000 -29.2275 22.2428 171.272 64.1682 -44.2916 -26.4085 145.724 -64.1988 -244.725 PRESSAVG: 8326000 -29.4354 7.84187 33.909 7.84188 15.1811 -2.75964 33.909 -2.7596 28.5722 GPRESSAVG: 8326000 -29.6824 8.16522 33.7397 8.0652 15.1921 -2.78859 33.5459 -3.24256 28.833 TIMING: 8326000 CPU: 21649.9, 0.00256947/step Wall: 21649.9, 0.00256947/step, 1.1948 hours remaining, 212.953125 MB of memory in use. ENERGY: 8326000 570.6169 1832.8737 1706.2781 91.0040 -211700.6075 17753.6726 0.0000 0.0000 34307.8208 -155438.3415 297.5352 -189746.1622 -155339.4281 299.4218 -136.1462 -106.0813 561026.2292 4.7726 4.7809 PRESSURE: 8327000 -110.242 -60.1523 -48.0841 -60.1515 130.991 5.36588 -48.0852 5.36545 -101.978 GPRESSURE: 8327000 -101.954 -94.6359 -45.9086 -84.422 177.368 49.1498 -38.0588 85.9644 -58.4427 PRESSAVG: 8327000 2.86637 10.944 1.58519 10.9439 25.3019 26.6081 1.5852 26.6081 -10.6062 GPRESSAVG: 8327000 2.99614 10.9222 1.97309 11.1365 25.1341 26.4691 1.66125 26.7266 -10.7781 TIMING: 8327000 CPU: 21652.5, 0.00256349/step Wall: 21652.5, 0.00256349/step, 1.19131 hours remaining, 212.953125 MB of memory in use. ENERGY: 8327000 608.8001 1748.8835 1729.6169 92.2755 -212202.1313 18178.3930 0.0000 0.0000 34331.9042 -155512.2581 297.7441 -189844.1623 -155417.1750 298.8672 -27.0764 5.6573 560706.0525 5.8540 5.7840 PRESSURE: 8328000 -32.0297 40.4396 71.5203 40.4405 -70.9079 -54.7797 71.52 -54.7799 -25.3747 GPRESSURE: 8328000 26.0077 -0.240877 23.4913 9.59216 -36.1336 -3.57301 80.8409 27.6867 -23.4103 PRESSAVG: 8328000 19.3563 -31.3527 12.2687 -31.3527 -2.44599 2.12089 12.2687 2.12087 -4.43401 GPRESSAVG: 8328000 19.3427 -31.5989 12.0895 -31.7613 -2.42513 2.66419 12.2052 2.13646 -4.40278 TIMING: 8328000 CPU: 21655, 0.00256833/step Wall: 21655, 0.00256833/step, 1.19285 hours remaining, 212.953125 MB of memory in use. ENERGY: 8328000 611.0872 1817.5851 1717.2278 102.4624 -212447.8069 18185.6706 0.0000 0.0000 34551.7421 -155462.0317 299.6506 -190013.7738 -155371.9547 299.4591 -42.7708 -11.1787 562115.8826 4.1588 4.1716 LDB: ============= START OF LOAD BALANCING ============== 21659.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21659.1 LDB: =============== DONE WITH MIGRATION ================ 21659.1 LDB: ============= START OF LOAD BALANCING ============== 21659.3 LDB: Largest compute 5841 load 0.025644 is 21.5% of average load 0.119192 LDB: Average compute 0.001331 is 1.1% of average load 0.119192 LDB: TIME 21659.3 LOAD: AVG 0.119192 MAX 0.169698 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.566 MB LDB: TIME 21659.3 LOAD: AVG 0.119192 MAX 0.169698 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: TIME 21659.3 LOAD: AVG 0.119192 MAX 0.169698 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.566 MB LDB: ============== END OF LOAD BALANCING =============== 21659.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21659.3 PRESSURE: 8329000 -104.951 117.685 -7.50249 117.685 -257.685 55.0953 -7.5026 55.095 -67.969 GPRESSURE: 8329000 -44.1503 130.878 23.4509 135.285 -276.221 33.2267 -40.1482 14.6018 -10.3711 PRESSAVG: 8329000 18.068 25.7132 -38.4002 25.7132 -7.13367 -10.5711 -38.4002 -10.5711 -0.365714 GPRESSAVG: 8329000 18.1941 26.0688 -38.1927 25.9445 -6.96516 -11.2037 -38.84 -10.2335 -0.386382 TIMING: 8329000 CPU: 21657.6, 0.00258182/step Wall: 21657.6, 0.00258182/step, 1.19839 hours remaining, 209.621094 MB of memory in use. ENERGY: 8329000 590.0818 1839.9146 1714.2465 100.8533 -212309.6058 18075.1069 0.0000 0.0000 34551.8558 -155437.5470 299.6516 -189989.4028 -155335.2098 298.9052 -143.5350 -110.2475 562880.5259 3.5229 3.6142 WRITING COORDINATES TO DCD FILE MD.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: 8330000 -51.3628 25.9736 -8.27456 25.974 -261.94 53.5772 -8.27381 53.5776 46.6673 GPRESSURE: 8330000 -7.71026 35.2079 0.161027 -16.5038 -256.682 115.686 41.1506 39.6195 92.8694 PRESSAVG: 8330000 24.325 15.7328 22.0459 15.7329 -9.1569 -1.06317 22.0459 -1.06319 -16.0902 GPRESSAVG: 8330000 24.2491 15.4771 21.5603 15.2063 -9.21066 -0.806892 22.3782 -1.3047 -15.9348 TIMING: 8330000 CPU: 21660.2, 0.00257832/step Wall: 21660.2, 0.00257832/step, 1.19605 hours remaining, 209.621094 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: 8330000 634.3337 1782.6813 1723.0260 93.5097 -212847.6010 18503.5019 0.0000 0.0000 34456.8155 -155653.7328 298.8274 -190110.5484 -155561.7515 299.3782 -88.8785 -57.1743 562423.8587 -0.3074 -0.2988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8330000 PRESSURE: 8331000 -84.2733 229.071 2.50655 229.07 80.2233 -125.908 2.50637 -125.907 -207.904 GPRESSURE: 8331000 -46.789 175.361 3.11187 242.967 121.622 -96.4633 58.9467 -148.579 -181.163 PRESSAVG: 8331000 7.06471 11.7705 -10.0758 11.7705 -3.93304 -1.4144 -10.0758 -1.41434 -10.7415 GPRESSAVG: 8331000 6.88208 12.3224 -9.62332 12.0924 -3.60555 -1.86984 -10.0547 -0.986837 -10.6053 TIMING: 8331000 CPU: 21662.8, 0.00256305/step Wall: 21662.8, 0.00256305/step, 1.18826 hours remaining, 209.621094 MB of memory in use. ENERGY: 8331000 626.2778 1808.4725 1687.7546 109.3054 -212937.4352 18449.9153 0.0000 0.0000 34551.2383 -155704.4713 299.6463 -190255.7096 -155608.2468 298.6247 -70.6514 -35.4433 561874.7804 -2.5366 -2.4429 PRESSURE: 8332000 -36.5251 -26.4053 -149.685 -26.4057 158.79 -61.4544 -149.684 -61.4536 150.188 GPRESSURE: 8332000 10.5106 -22.7682 -33.006 60.2468 154.929 -69.5211 -168.083 22.1117 204.606 PRESSAVG: 8332000 6.15595 3.90516 2.36674 3.90515 -3.53218 3.35575 2.36672 3.35574 7.07506 GPRESSAVG: 8332000 6.28611 3.72173 2.29585 3.79698 -3.54992 3.18342 2.76315 3.41256 7.12295 TIMING: 8332000 CPU: 21665.3, 0.00256098/step Wall: 21665.3, 0.00256098/step, 1.18659 hours remaining, 209.621094 MB of memory in use. ENERGY: 8332000 592.2076 1792.3885 1716.5452 86.6571 -212702.1536 18520.3047 0.0000 0.0000 34515.5490 -155478.5014 299.3367 -189994.0504 -155385.3393 298.3036 90.8176 123.3484 563180.4843 3.2329 3.2864 LDB: ============= START OF LOAD BALANCING ============== 21669.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21669.3 LDB: =============== DONE WITH MIGRATION ================ 21669.3 LDB: ============= START OF LOAD BALANCING ============== 21669.6 LDB: Largest compute 5841 load 0.022367 is 18.8% of average load 0.119227 LDB: Average compute 0.001335 is 1.1% of average load 0.119227 LDB: TIME 21669.6 LOAD: AVG 0.119227 MAX 0.16441 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.93 MB LDB: TIME 21669.6 LOAD: AVG 0.119227 MAX 0.16441 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: TIME 21669.6 LOAD: AVG 0.119227 MAX 0.16441 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21669.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21669.6 PRESSURE: 8333000 212.096 28.6518 -59.1215 28.6516 86.4578 83.8739 -59.1207 83.874 -183.565 GPRESSURE: 8333000 208.81 67.1144 -54.7444 -11.635 140.972 -22.8743 35.0548 34.3552 -135.915 PRESSAVG: 8333000 -6.34732 -33.1463 -1.64865 -33.1463 -4.61532 12.1537 -1.64868 12.1537 10.1114 GPRESSAVG: 8333000 -6.03897 -33.3306 -1.75436 -32.9575 -4.94839 12.8136 -2.10738 11.8705 10.1984 TIMING: 8333000 CPU: 21667.9, 0.00257234/step Wall: 21667.9, 0.00257234/step, 1.19113 hours remaining, 212.242188 MB of memory in use. ENERGY: 8333000 603.6366 1789.5219 1719.5913 108.4251 -212446.9491 18443.9222 0.0000 0.0000 34662.4257 -155119.4262 300.6105 -189781.8518 -155025.8695 299.5087 38.3296 71.2887 562541.2608 -0.2838 -0.2630 PRESSURE: 8334000 -43.8137 87.8001 -71.6661 87.7995 -144.943 -116.024 -71.6659 -116.023 -6.92574 GPRESSURE: 8334000 -16.5372 129.183 -41.0965 52.4384 -94.878 -113.284 7.16463 -84.01 19.1588 PRESSAVG: 8334000 26.7032 -4.12686 3.13442 -4.12682 0.44942 -14.2432 3.13438 -14.2432 -19.7761 GPRESSAVG: 8334000 26.5719 -3.50219 3.60163 -4.38422 0.822252 -14.295 3.5999 -14.322 -19.8334 TIMING: 8334000 CPU: 21670.5, 0.00256709/step Wall: 21670.5, 0.00256709/step, 1.18799 hours remaining, 212.441406 MB of memory in use. ENERGY: 8334000 591.9701 1824.8370 1710.0087 102.1478 -212136.0880 18118.0930 0.0000 0.0000 34316.7325 -155472.2989 297.6125 -189789.0314 -155379.4515 299.3536 -65.2275 -30.7521 562093.5904 2.4588 2.5202 PRESSURE: 8335000 -123.644 232.399 -61.2193 232.399 -132.607 -41.0524 -61.2203 -41.0529 -351.864 GPRESSURE: 8335000 -92.8012 275.68 -45.7874 139.258 -67.1379 -128.047 -135.118 72.9852 -338.764 PRESSAVG: 8335000 -20.4725 -11.6834 -7.51247 -11.6834 -9.23394 -14.5441 -7.51247 -14.5441 26.5894 GPRESSAVG: 8335000 -20.2665 -11.8766 -7.75639 -11.4571 -9.0863 -14.8955 -8.14327 -14.4063 26.3724 TIMING: 8335000 CPU: 21673, 0.00255787/step Wall: 21673, 0.00255787/step, 1.18301 hours remaining, 212.441406 MB of memory in use. ENERGY: 8335000 608.0013 1770.8649 1710.5685 106.4245 -212087.0456 17941.3084 0.0000 0.0000 34615.7310 -155334.1470 300.2056 -189949.8780 -155243.8216 299.0054 -202.7053 -166.2343 561883.2496 -1.0390 -0.9935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8335000 WRITING COORDINATES TO DCD FILE MD.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 11.8476 -211.401 -175.839 -211.401 83.3437 -70.2038 -175.839 -70.2043 -58.7472 GPRESSURE: 8336000 32.1449 -208.198 -170.841 -185.72 112.658 -111.52 -109.401 44.9251 -8.99728 PRESSAVG: 8336000 -22.6784 29.8464 5.32576 29.8465 8.05345 -4.19163 5.32578 -4.19166 17.8074 GPRESSAVG: 8336000 -22.8299 29.5916 4.68769 30.202 7.81103 -4.28399 5.86123 -4.0091 17.9604 TIMING: 8336000 CPU: 21675.8, 0.00281689/step Wall: 21675.8, 0.00281689/step, 1.30203 hours remaining, 212.566406 MB of memory in use. ENERGY: 8336000 588.6266 1838.7878 1722.2473 92.9965 -212727.7537 18514.8757 0.0000 0.0000 34551.3838 -155418.8360 299.6475 -189970.2199 -155323.7505 298.8410 12.1480 45.2686 562011.2877 1.0608 0.9805 LDB: ============= START OF LOAD BALANCING ============== 21679.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21679.9 LDB: =============== DONE WITH MIGRATION ================ 21679.9 LDB: ============= START OF LOAD BALANCING ============== 21680.1 LDB: Largest compute 5841 load 0.023673 is 19.9% of average load 0.119222 LDB: Average compute 0.001335 is 1.1% of average load 0.119222 LDB: TIME 21680.1 LOAD: AVG 0.119222 MAX 0.168558 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.215 MB LDB: TIME 21680.1 LOAD: AVG 0.119222 MAX 0.168558 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 21680.1 LOAD: AVG 0.119222 MAX 0.168558 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21680.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21680.1 PRESSURE: 8337000 3.26998 97.2075 21.8292 97.2066 -48.4034 -54.7251 21.8295 -54.7264 23.1122 GPRESSURE: 8337000 54.2143 91.2359 34.5415 27.2771 -16.7175 18.7068 -11.226 -42.9098 27.228 PRESSAVG: 8337000 19.3789 -11.9689 -7.93632 -11.9689 -18.0667 1.11589 -7.93629 1.1159 1.83053 GPRESSAVG: 8337000 19.4422 -11.9879 -7.71829 -11.933 -17.8796 1.29522 -8.06389 1.19204 1.76762 TIMING: 8337000 CPU: 21678.4, 0.00257961/step Wall: 21678.4, 0.00257961/step, 1.19164 hours remaining, 211.296875 MB of memory in use. ENERGY: 8337000 587.6623 1782.7874 1726.6200 106.4571 -212449.7135 18219.2264 0.0000 0.0000 34406.0636 -155620.8967 298.3872 -190026.9603 -155530.2949 298.3943 -7.3404 21.5749 561673.7125 1.0476 1.1101 PRESSURE: 8338000 89.6687 -55.0035 -153.529 -55.0054 -157.688 177.692 -153.529 177.693 124.531 GPRESSURE: 8338000 122.855 -94.7177 -125.006 -95.6459 -106.191 164.628 -173.738 160.09 123.208 PRESSAVG: 8338000 8.24078 -1.29992 -6.51511 -1.29992 29.2401 -4.47732 -6.51515 -4.47728 -27.8915 GPRESSAVG: 8338000 8.19936 -0.347495 -6.42399 -2.1026 29.3265 -4.33489 -6.49959 -4.71956 -27.7749 TIMING: 8338000 CPU: 21681, 0.00256652/step Wall: 21681, 0.00256652/step, 1.18488 hours remaining, 211.500000 MB of memory in use. ENERGY: 8338000 594.4115 1799.2862 1710.4932 101.3783 -212144.2624 18201.4354 0.0000 0.0000 34565.2421 -155172.0158 299.7677 -189737.2579 -155081.2671 298.7860 18.8372 46.6241 561545.9706 3.1964 3.2503 PRESSURE: 8339000 43.187 -79.2895 117.482 -79.2893 -149.433 94.0131 117.482 94.0124 -236.06 GPRESSURE: 8339000 78.1937 -172.754 77.4135 -63.233 -129.186 97.8046 157.633 74.8331 -193.146 PRESSAVG: 8339000 47.7032 -5.39398 10.7243 -5.39395 -22.7669 -0.0203587 10.7243 -0.02035 -25.932 GPRESSAVG: 8339000 47.7202 -5.84678 10.5074 -5.11371 -22.8293 -0.485466 10.6463 0.0638837 -26.1489 TIMING: 8339000 CPU: 21683.5, 0.00256475/step Wall: 21683.5, 0.00256475/step, 1.18335 hours remaining, 211.500000 MB of memory in use. ENERGY: 8339000 623.0632 1777.7501 1702.4503 110.6860 -212017.8432 17978.9861 0.0000 0.0000 34567.6960 -155257.2115 299.7890 -189824.9075 -155161.1153 299.6608 -114.1019 -81.3794 562416.0686 -0.3319 -0.4193 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8340000 WRITING COORDINATES TO RESTART FILE AT STEP 8340000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8340000 -147.831 -70.1287 42.9426 -70.1298 -175.382 -43.2909 42.9432 -43.292 -18.3089 GPRESSURE: 8340000 -107.274 -115.569 35.9164 -118.399 -143.426 -0.167543 65.8477 -64.7995 6.088 PRESSAVG: 8340000 6.62125 -18.1833 23.0857 -18.1833 -8.26288 27.6621 23.0858 27.6621 7.88495 GPRESSAVG: 8340000 6.80651 -18.3947 23.5715 -18.0264 -8.60024 28.1784 22.6545 27.9304 8.26041 TIMING: 8340000 CPU: 21686.2, 0.00261823/step Wall: 21686.2, 0.00261823/step, 1.2073 hours remaining, 211.500000 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: 8340000 654.3263 1765.1287 1706.0583 94.1375 -212598.9703 18303.8099 0.0000 0.0000 34385.9526 -155689.5570 298.2128 -190075.5097 -155596.4746 299.1388 -113.8405 -81.5374 563165.7033 2.0811 2.1556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8340000 WRITING VELOCITIES TO RESTART FILE AT STEP 8340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21690.2 LDB: ============== END OF LOAD BALANCING =============== 21690.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21690.2 LDB: ============= START OF LOAD BALANCING ============== 21690.5 LDB: Largest compute 5841 load 0.025149 is 21.1% of average load 0.119132 LDB: Average compute 0.001343 is 1.1% of average load 0.119132 LDB: TIME 21690.5 LOAD: AVG 0.119132 MAX 0.163685 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 21690.5 LOAD: AVG 0.119132 MAX 0.163685 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 21690.5 LOAD: AVG 0.119132 MAX 0.163685 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21690.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21690.5 PRESSURE: 8341000 -213.49 92.3017 -71.673 92.3013 -403.785 46.9372 -71.6722 46.9374 -342.254 GPRESSURE: 8341000 -188.786 15.6706 -128.304 137.227 -349.804 152.296 -1.87163 -49.7419 -322.267 PRESSAVG: 8341000 26.8353 13.7512 19.7256 13.7513 6.12117 -13.4097 19.7256 -13.4098 -17.8117 GPRESSAVG: 8341000 26.7643 13.897 19.5338 14.0323 6.34792 -13.454 20.1083 -14.0067 -18.156 TIMING: 8341000 CPU: 21688.7, 0.00258489/step Wall: 21688.7, 0.00258489/step, 1.19121 hours remaining, 210.785156 MB of memory in use. ENERGY: 8341000 649.7362 1787.2921 1682.7419 95.2198 -212094.3053 18052.6337 0.0000 0.0000 34065.4074 -155761.2742 295.4329 -189826.6816 -155672.2057 298.4332 -319.8430 -286.9526 562338.3382 5.0483 4.9854 PRESSURE: 8342000 -77.1604 -84.1938 -11.9656 -84.1943 -12.9343 -187.571 -11.9643 -187.573 29.4527 GPRESSURE: 8342000 -51.1591 -109.646 -99.1585 -120.045 53.4723 -251.659 78.7915 -117.468 35.4551 PRESSAVG: 8342000 -4.08347 32.5038 -16.8248 32.5039 5.18792 8.19584 -16.8248 8.19585 1.21566 GPRESSAVG: 8342000 -3.83052 32.542 -16.8032 32.0918 4.88036 8.14421 -16.7016 8.60763 1.50969 TIMING: 8342000 CPU: 21691.3, 0.00256533/step Wall: 21691.3, 0.00256533/step, 1.18148 hours remaining, 210.988281 MB of memory in use. ENERGY: 8342000 578.7575 1773.6408 1719.2493 105.3275 -211780.4603 18045.5843 0.0000 0.0000 34482.0915 -155075.8095 299.0466 -189557.9010 -154986.9908 298.6647 -20.2140 12.5894 561874.2129 0.7734 0.8532 PRESSURE: 8343000 138.295 -97.6359 -4.6513 -97.6352 -22.7704 -17.9934 -4.65184 -17.9934 -55.3915 GPRESSURE: 8343000 201.797 -23.9028 -52.0366 -152.677 12.885 -87.1693 107.38 69.7451 -51.02 PRESSAVG: 8343000 4.56109 24.0416 42.5103 24.0416 24.8421 -39.3091 42.5103 -39.309 -25.2762 GPRESSAVG: 8343000 4.16229 24.1129 42.202 24.2889 24.985 -39.2945 42.4099 -39.3567 -25.1075 TIMING: 8343000 CPU: 21693.9, 0.0025656/step Wall: 21693.9, 0.0025656/step, 1.18089 hours remaining, 210.988281 MB of memory in use. ENERGY: 8343000 592.0264 1784.1499 1719.2652 100.5428 -212098.2275 18406.4423 0.0000 0.0000 34629.1692 -154866.6317 300.3221 -189495.8009 -154775.2378 300.1729 20.0443 54.5539 563997.4798 1.3757 1.3466 PRESSURE: 8344000 -100.555 -133.615 -53.8916 -133.615 -161.636 -79.0062 -53.8916 -79.0062 87.8353 GPRESSURE: 8344000 -27.0857 -69.5203 8.17394 -87.2641 -133.673 -169.1 -134.384 6.31797 74.5527 PRESSAVG: 8344000 30.1693 5.07048 -2.43372 5.07046 -21.714 24.5551 -2.43375 24.5551 6.0158 GPRESSAVG: 8344000 30.3746 4.74455 -2.39465 4.93038 -21.9836 24.4666 -2.4627 24.3615 5.86539 TIMING: 8344000 CPU: 21696.4, 0.00256802/step Wall: 21696.4, 0.00256802/step, 1.18129 hours remaining, 210.988281 MB of memory in use. ENERGY: 8344000 578.7285 1753.2506 1735.6644 101.0785 -212056.6752 18071.2895 0.0000 0.0000 34759.2372 -155057.4264 301.4501 -189816.6636 -154967.9277 300.0303 -58.1189 -28.7353 562735.6799 4.8237 4.7521 LDB: ============= START OF LOAD BALANCING ============== 21700.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21700.5 LDB: =============== DONE WITH MIGRATION ================ 21700.5 LDB: ============= START OF LOAD BALANCING ============== 21700.7 LDB: Largest compute 5829 load 0.023254 is 19.5% of average load 0.119181 LDB: Average compute 0.001336 is 1.1% of average load 0.119181 LDB: TIME 21700.7 LOAD: AVG 0.119181 MAX 0.165369 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 21700.7 LOAD: AVG 0.119181 MAX 0.165369 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 21700.7 LOAD: AVG 0.119181 MAX 0.165369 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: ============== END OF LOAD BALANCING =============== 21700.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21700.7 PRESSURE: 8345000 -208.614 -150.183 -49.4233 -150.184 -26.7928 172.059 -49.4231 172.061 -84.2714 GPRESSURE: 8345000 -139.737 -87.6552 -17.0397 -55.3902 -33.5638 79.8249 -46.3067 298.903 -47.0209 PRESSAVG: 8345000 -0.016005 15.1235 -18.1646 15.1235 -4.04898 2.77105 -18.1645 2.77101 -4.01778 GPRESSAVG: 8345000 0.0547991 15.2635 -18.1876 15.3485 -4.02738 3.11761 -18.0734 3.00518 -4.23815 TIMING: 8345000 CPU: 21699, 0.00257009/step Wall: 21699, 0.00257009/step, 1.18153 hours remaining, 211.554688 MB of memory in use. ENERGY: 8345000 613.2179 1784.9224 1708.2302 111.5802 -212131.1457 18102.5623 0.0000 0.0000 34648.0910 -155162.5417 300.4862 -189810.6327 -155068.6238 299.6699 -106.5594 -73.4406 562814.7687 -2.6943 -2.7369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8345000 WRITING COORDINATES TO DCD FILE MD.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 -119.296 -141.886 110.168 -141.885 -195.083 -55.6788 110.168 -55.6782 -272.384 GPRESSURE: 8346000 -53.4325 11.9686 208.568 -186.47 -171.975 32.8455 34.6022 -22.0397 -255.813 PRESSAVG: 8346000 10.8583 -3.63717 12.9984 -3.63721 3.45142 14.9136 12.9985 14.9136 -9.26018 GPRESSAVG: 8346000 10.8338 -3.69302 13.2276 -4.20094 3.7013 14.8726 12.892 14.9923 -9.27388 TIMING: 8346000 CPU: 21701.6, 0.00258652/step Wall: 21701.6, 0.00258652/step, 1.18836 hours remaining, 211.679688 MB of memory in use. ENERGY: 8346000 582.5497 1827.9606 1731.3593 109.6474 -211979.1286 17889.1112 0.0000 0.0000 34744.7790 -155093.7213 301.3247 -189838.5003 -155005.7122 299.7785 -195.5876 -160.4071 563350.7542 1.6832 1.7537 PRESSURE: 8347000 -326.999 78.5391 71.7848 78.5403 -106.231 -37.6397 71.7867 -37.6393 -273.526 GPRESSURE: 8347000 -280.518 87.6169 24.7643 6.65048 -87.2697 -34.046 27.1373 -36.4537 -242.257 PRESSAVG: 8347000 -45.9954 38.4221 -13.0549 38.4221 22.3784 2.34167 -13.0548 2.34164 30.0399 GPRESSAVG: 8347000 -46.2606 39.0143 -13.0549 38.5659 22.242 2.43421 -12.7817 2.3283 30.107 TIMING: 8347000 CPU: 21704.2, 0.00256675/step Wall: 21704.2, 0.00256675/step, 1.17857 hours remaining, 211.679688 MB of memory in use. ENERGY: 8347000 605.2147 1831.5843 1722.5047 103.5995 -211668.4800 17854.1439 0.0000 0.0000 34548.1447 -155003.2882 299.6194 -189551.4329 -154913.4245 299.9487 -235.5851 -203.3484 562178.0268 2.1410 2.0294 PRESSURE: 8348000 30.1755 16.7004 -109.701 16.7001 99.2962 -55.473 -109.7 -55.4732 11.8819 GPRESSURE: 8348000 139.874 47.2603 -105.565 19.4836 104.481 -129.447 -78.9734 -0.384137 -8.66182 PRESSAVG: 8348000 -25.3368 -15.7867 -15.8037 -15.7868 12.8509 8.83939 -15.8037 8.8394 32.5798 GPRESSAVG: 8348000 -25.1455 -16.3916 -15.4484 -15.5849 12.9139 8.40883 -16.0287 9.06248 32.356 TIMING: 8348000 CPU: 21706.7, 0.00257137/step Wall: 21706.7, 0.00257137/step, 1.17997 hours remaining, 211.679688 MB of memory in use. ENERGY: 8348000 621.7611 1833.3628 1734.5428 98.3522 -212004.1396 18185.4478 0.0000 0.0000 34582.4807 -154948.1921 299.9172 -189530.6728 -154863.6211 300.5168 47.1179 78.5645 561333.8657 6.6980 6.7082 LDB: ============= START OF LOAD BALANCING ============== 21710.8 LDB: ============== END OF LOAD BALANCING =============== 21710.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21710.8 LDB: ============= START OF LOAD BALANCING ============== 21711 LDB: Largest compute 5841 load 0.024791 is 20.8% of average load 0.119164 LDB: Average compute 0.001339 is 1.1% of average load 0.119164 LDB: TIME 21711 LOAD: AVG 0.119164 MAX 0.16481 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.738 MB LDB: TIME 21711 LOAD: AVG 0.119164 MAX 0.16481 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.738 MB LDB: TIME 21711 LOAD: AVG 0.119164 MAX 0.16481 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.738 MB LDB: ============== END OF LOAD BALANCING =============== 21711 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21711 PRESSURE: 8349000 259.147 -196.657 -68.2615 -196.658 -62.2268 157.896 -68.2625 157.896 -108.648 GPRESSURE: 8349000 247.558 -242.542 -54.979 -191.719 40.7375 126.072 -87.989 112.815 -97.8053 PRESSAVG: 8349000 15.1623 15.4389 1.33973 15.4389 -8.73356 -8.63982 1.33974 -8.6399 5.27254 GPRESSAVG: 8349000 14.9829 15.5162 1.17121 15.4144 -8.79076 -8.31925 1.55242 -8.93651 5.32773 TIMING: 8349000 CPU: 21709.3, 0.00258452/step Wall: 21709.3, 0.00258452/step, 1.18529 hours remaining, 211.296875 MB of memory in use. ENERGY: 8349000 583.1554 1750.7288 1710.1145 96.0701 -212185.4154 18088.7455 0.0000 0.0000 34743.0421 -155213.5590 301.3097 -189956.6011 -155123.3893 300.0273 29.4243 63.4967 560526.4854 3.9004 3.8400 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8350000 WRITING COORDINATES TO RESTART FILE AT STEP 8350000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8350000 -61.4378 134.709 -96.3875 134.708 -117.674 24.0876 -96.3874 24.0893 -265.033 GPRESSURE: 8350000 -33.6026 175.723 -93.4617 34.8419 -37.9403 69.7396 -123.649 79.0027 -286.029 PRESSAVG: 8350000 -7.22963 3.86147 32.864 3.86152 23.2638 13.4945 32.8639 13.4946 -18.8933 GPRESSAVG: 8350000 -7.01586 3.72957 33.1986 4.02391 23.3079 12.8265 32.849 14.0245 -18.9264 TIMING: 8350000 CPU: 21712, 0.00263076/step Wall: 21712, 0.00263076/step, 1.20577 hours remaining, 211.500000 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: 8350000 581.6495 1772.4191 1720.4425 104.3762 -212251.7413 17900.3075 0.0000 0.0000 34610.5505 -155561.9960 300.1606 -190172.5465 -155464.0740 298.9284 -148.0483 -119.1906 561377.0893 -0.9530 -0.8781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8350000 WRITING VELOCITIES TO RESTART FILE AT STEP 8350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8351000 -6.7103 111.78 83.2693 111.78 -20.8794 176.61 83.2683 176.611 -37.4285 GPRESSURE: 8351000 70.178 118.115 -27.8125 110.897 13.3392 173.422 47.5063 176.89 -47.142 PRESSAVG: 8351000 7.03327 24.8719 26.0402 24.8719 47.6264 6.01087 26.0402 6.01085 -23.9415 GPRESSAVG: 8351000 6.99082 25.3289 26.065 24.8448 47.572 6.46326 25.8913 5.96486 -23.9975 TIMING: 8351000 CPU: 21714.5, 0.00257097/step Wall: 21714.5, 0.00257097/step, 1.17765 hours remaining, 211.500000 MB of memory in use. ENERGY: 8351000 588.5407 1840.7549 1692.3017 109.4999 -212268.8551 18180.2491 0.0000 0.0000 34761.4427 -155096.0661 301.4693 -189857.5088 -155000.5231 299.3515 -21.6727 12.1251 561108.1068 10.2394 10.1885 PRESSURE: 8352000 -98.3757 -43.3243 19.2219 -43.324 18.9644 202.537 19.2224 202.537 160.087 GPRESSURE: 8352000 -97.6499 54.7812 36.0072 -67.1094 128.728 161.598 104.077 156.918 140.286 PRESSAVG: 8352000 13.4929 23.1758 15.7632 23.1759 6.66377 13.2888 15.7632 13.2888 -9.78589 GPRESSAVG: 8352000 13.4832 23.193 15.9111 23.3026 6.95749 12.9381 15.8009 12.8731 -10.0758 TIMING: 8352000 CPU: 21717.1, 0.00257067/step Wall: 21717.1, 0.00257067/step, 1.1768 hours remaining, 211.500000 MB of memory in use. ENERGY: 8352000 653.7749 1828.5174 1717.6381 105.4832 -212527.6743 18300.7554 0.0000 0.0000 34546.2520 -155375.2534 299.6030 -189921.5054 -155286.1291 299.3564 26.8918 57.1213 560264.8252 3.4569 3.4550 LDB: ============= START OF LOAD BALANCING ============== 21721.1 LDB: ============== END OF LOAD BALANCING =============== 21721.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21721.1 LDB: ============= START OF LOAD BALANCING ============== 21721.4 LDB: Largest compute 5829 load 0.023429 is 19.7% of average load 0.119211 LDB: Average compute 0.001338 is 1.1% of average load 0.119211 LDB: TIME 21721.4 LOAD: AVG 0.119211 MAX 0.168958 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 21721.4 LOAD: AVG 0.119211 MAX 0.168958 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: TIME 21721.4 LOAD: AVG 0.119211 MAX 0.168958 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21721.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21721.4 PRESSURE: 8353000 -71.8863 43.9465 -51.259 43.9467 -157.135 0.48876 -51.2593 0.487919 -138.528 GPRESSURE: 8353000 24.1805 37.1023 -71.1563 53.0324 -134.63 -59.6642 -15.7548 19.9698 -166.056 PRESSAVG: 8353000 22.5678 6.59326 -4.40243 6.59329 -1.386 7.76305 -4.4024 7.76307 -8.85863 GPRESSAVG: 8353000 22.5121 6.53724 -4.54438 6.71266 -1.8158 7.91964 -4.42791 7.80224 -8.51516 TIMING: 8353000 CPU: 21719.7, 0.00259327/step Wall: 21719.7, 0.00259327/step, 1.18642 hours remaining, 214.640625 MB of memory in use. ENERGY: 8353000 561.8767 1807.1779 1718.7397 106.6709 -212132.9178 18074.4321 0.0000 0.0000 34620.2100 -155243.8104 300.2444 -189864.0204 -155158.3560 299.5694 -122.5166 -92.1684 562309.5960 4.1077 4.0604 PRESSURE: 8354000 -268.906 -19.3171 -63.745 -19.3183 -29.0652 15.1839 -63.7451 15.1824 -78.9683 GPRESSURE: 8354000 -221.227 6.14966 -8.75942 46.8362 11.1479 36.6463 -66.7666 -39.8011 -60.1673 PRESSAVG: 8354000 13.654 -25.0268 30.4655 -25.0268 -17.9742 17.3652 30.4655 17.3652 8.23747 GPRESSAVG: 8354000 13.656 -24.9161 30.1727 -24.7947 -17.9362 16.8997 30.8852 17.6083 8.15945 TIMING: 8354000 CPU: 21722.3, 0.00257538/step Wall: 21722.3, 0.00257538/step, 1.17752 hours remaining, 214.710938 MB of memory in use. ENERGY: 8354000 605.2174 1813.7664 1708.7248 103.8161 -212022.3628 18152.2189 0.0000 0.0000 34605.5543 -155033.0649 300.1173 -189638.6192 -154945.6987 299.4804 -125.6465 -90.0822 561689.2114 1.3058 1.2931 PRESSURE: 8355000 210.707 8.647 33.6062 8.64585 70.4831 -37.464 33.6059 -37.4634 58.2411 GPRESSURE: 8355000 253.787 43.143 7.74548 8.04373 124.139 -39.7972 109.789 -46.0361 71.5636 PRESSAVG: 8355000 1.79084 -22.2839 -2.32637 -22.2839 6.72358 -3.4976 -2.32638 -3.49756 1.22771 GPRESSAVG: 8355000 1.91413 -22.1176 -2.54376 -22.7361 6.73917 -3.32125 -2.03886 -3.50684 1.19044 TIMING: 8355000 CPU: 21724.8, 0.0025709/step Wall: 21724.8, 0.0025709/step, 1.17476 hours remaining, 214.710938 MB of memory in use. ENERGY: 8355000 666.2119 1807.6380 1704.7225 103.9865 -212318.1397 18578.1471 0.0000 0.0000 34290.4727 -155166.9611 297.3848 -189457.4338 -155077.5904 299.2229 113.1439 149.8296 560778.7372 3.2474 3.2812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8355000 WRITING COORDINATES TO DCD FILE MD.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 -204.009 -70.4034 58.2689 -70.4021 -366.28 82.7238 58.2682 82.7241 -167.807 GPRESSURE: 8356000 -113.067 -80.6036 40.6148 -111.907 -348.511 -16.5795 71.1499 135.092 -184.394 PRESSAVG: 8356000 -32.8109 -12.6059 4.1484 -12.6059 15.4781 13.3488 4.14841 13.3488 18.2126 GPRESSAVG: 8356000 -32.8072 -12.4608 4.2509 -12.4709 15.1832 13.8594 3.46639 12.9138 18.2303 TIMING: 8356000 CPU: 21727.5, 0.00263852/step Wall: 21727.5, 0.00263852/step, 1.20492 hours remaining, 214.835938 MB of memory in use. ENERGY: 8356000 638.4969 1776.3271 1735.0503 93.9301 -212122.5063 17989.3845 0.0000 0.0000 34463.1100 -155426.2073 298.8820 -189889.3173 -155333.5138 299.4320 -246.0321 -215.3244 562773.5903 0.2933 0.2021 LDB: ============= START OF LOAD BALANCING ============== 21731.5 LDB: ============== END OF LOAD BALANCING =============== 21731.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21731.5 LDB: ============= START OF LOAD BALANCING ============== 21731.8 LDB: Largest compute 5841 load 0.026154 is 21.9% of average load 0.119166 LDB: Average compute 0.001346 is 1.1% of average load 0.119166 LDB: TIME 21731.8 LOAD: AVG 0.119166 MAX 0.164492 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.383 MB LDB: TIME 21731.8 LOAD: AVG 0.119166 MAX 0.164492 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.582 MB LDB: TIME 21731.8 LOAD: AVG 0.119166 MAX 0.164492 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.582 MB LDB: ============== END OF LOAD BALANCING =============== 21731.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21731.8 PRESSURE: 8357000 52.6082 41.755 -12.7666 41.7551 156.928 19.1481 -12.766 19.1463 -30.3892 GPRESSURE: 8357000 64.5714 88.4913 -80.523 -4.36981 236.453 130.437 0.48557 -85.8189 -25.9476 PRESSAVG: 8357000 -5.37062 2.86481 -0.950928 2.86477 17.2856 2.92702 -0.950934 2.92697 -2.9878 GPRESSAVG: 8357000 -5.466 2.94945 -0.638656 2.90932 17.378 2.62227 -0.693594 2.69572 -2.84937 TIMING: 8357000 CPU: 21730.1, 0.00258022/step Wall: 21730.1, 0.00258022/step, 1.17758 hours remaining, 213.097656 MB of memory in use. ENERGY: 8357000 584.1306 1743.5434 1715.7381 90.8176 -212082.9187 18255.7884 0.0000 0.0000 34571.2825 -155121.6181 299.8201 -189692.9006 -155031.9989 298.7853 59.7157 91.6922 563290.9837 2.9757 3.0209 PRESSURE: 8358000 38.0516 159.638 95.087 159.637 -74.6026 16.4371 95.087 16.4355 39.6915 GPRESSURE: 8358000 21.6076 246.527 38.7563 107.008 14.154 7.35127 91.3741 8.32419 73.176 PRESSAVG: 8358000 -2.8663 -0.740889 12.2361 -0.740912 -23.0016 14.1357 12.2361 14.1357 14.193 GPRESSAVG: 8358000 -2.68487 -0.876065 12.2155 -0.903807 -23.0356 13.9694 12.1806 14.1845 13.8426 TIMING: 8358000 CPU: 21732.6, 0.00256482/step Wall: 21732.6, 0.00256482/step, 1.16984 hours remaining, 213.097656 MB of memory in use. ENERGY: 8358000 616.1632 1794.6695 1752.3311 110.0210 -212027.5666 18132.5274 0.0000 0.0000 34464.4276 -155157.4269 298.8934 -189621.8545 -155065.9567 299.6155 1.0468 36.3125 561636.7682 -3.8916 -3.9593 PRESSURE: 8359000 18.828 29.621 90.8055 29.6195 216.881 250.481 90.8043 250.482 -400.997 GPRESSURE: 8359000 0.33092 49.0324 -3.45278 35.5637 271.428 138.537 63.1322 341.37 -335.162 PRESSAVG: 8359000 -17.536 -20.4771 -30.2656 -20.4771 19.476 6.81528 -30.2656 6.81527 -5.40571 GPRESSAVG: 8359000 -17.7452 -20.9372 -30.2421 -20.215 19.4191 6.94026 -29.8558 6.68729 -5.11979 TIMING: 8359000 CPU: 21735.2, 0.00256765/step Wall: 21735.2, 0.00256765/step, 1.17042 hours remaining, 213.097656 MB of memory in use. ENERGY: 8359000 624.0978 1779.3316 1704.3012 97.7351 -212095.2720 18265.1445 0.0000 0.0000 34565.5668 -155059.0949 299.7705 -189624.6617 -154968.0360 300.0448 -55.0959 -21.1343 561646.6503 -1.1552 -1.1486 PRESSURE: 8360000 -230.409 20.8317 97.4216 20.8308 -149.018 71.7679 97.4225 71.7671 -1.27404 GPRESSURE: 8360000 -206.562 52.0846 248.831 42.1604 -121.176 -52.9828 7.71682 129.358 48.3554 PRESSAVG: 8360000 24.5395 17.2656 -23.5243 17.2656 -16.0739 -16.0398 -23.5244 -16.0398 -24.6362 GPRESSAVG: 8360000 24.573 17.3241 -23.6287 17.652 -16.1747 -16.4046 -23.5779 -16.0446 -24.6192 TIMING: 8360000 CPU: 21737.8, 0.0025753/step Wall: 21737.8, 0.0025753/step, 1.17319 hours remaining, 213.097656 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: 8360000 622.6672 1771.1179 1721.4298 102.1968 -211846.2366 18062.7924 0.0000 0.0000 34731.0332 -154834.9992 301.2055 -189566.0325 -154742.7272 300.4108 -126.9006 -93.1278 562321.4160 -5.3902 -5.4070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8360000 WRITING VELOCITIES TO RESTART FILE AT STEP 8360000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8360000 WRITING COORDINATES TO RESTART FILE AT STEP 8360000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 21741.8 LDB: ============== END OF LOAD BALANCING =============== 21741.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21741.8 LDB: ============= START OF LOAD BALANCING ============== 21742.1 LDB: Largest compute 5841 load 0.024503 is 20.6% of average load 0.119174 LDB: Average compute 0.001346 is 1.1% of average load 0.119174 LDB: TIME 21742.1 LOAD: AVG 0.119174 MAX 0.161267 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.191 MB LDB: TIME 21742.1 LOAD: AVG 0.119174 MAX 0.161267 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.191 MB LDB: TIME 21742.1 LOAD: AVG 0.119174 MAX 0.161267 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.191 MB LDB: ============== END OF LOAD BALANCING =============== 21742.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21742.1 PRESSURE: 8361000 66.3708 -21.7894 -101.677 -21.7892 -269.835 82.5609 -101.677 82.5616 -70.1009 GPRESSURE: 8361000 45.5653 -28.3786 -132.56 -51.0622 -201.381 87.6309 -36.2255 100.841 -14.8753 PRESSAVG: 8361000 19.8977 -3.78601 -13.7373 -3.78599 -32.5831 23.315 -13.7373 23.3151 4.69281 GPRESSAVG: 8361000 20.1304 -4.1253 -13.8318 -3.70726 -32.5321 23.4758 -13.1983 23.1133 4.55073 TIMING: 8361000 CPU: 21740.4, 0.00259584/step Wall: 21740.4, 0.00259584/step, 1.18183 hours remaining, 211.042969 MB of memory in use. ENERGY: 8361000 601.7419 1788.9889 1730.5571 117.4821 -211997.3032 17952.3472 0.0000 0.0000 34556.8659 -155249.3201 299.6951 -189806.1860 -155161.5576 299.9594 -91.1885 -56.8971 561992.9004 -2.6642 -2.6170 PRESSURE: 8362000 -141.148 29.8588 78.8465 29.8583 -69.5496 56.3175 78.8471 56.3166 182.329 GPRESSURE: 8362000 -24.5861 -23.7816 -18.2117 11.1056 -17.6136 119.295 78.3147 9.92402 112.439 PRESSAVG: 8362000 8.93752 -12.9282 12.1286 -12.9282 -1.55589 -7.85769 12.1286 -7.85767 -14.6193 GPRESSAVG: 8362000 8.77232 -12.2034 12.0863 -13.192 -1.46635 -7.94003 11.8025 -7.97706 -14.7291 TIMING: 8362000 CPU: 21742.9, 0.00256203/step Wall: 21742.9, 0.00256203/step, 1.16572 hours remaining, 211.113281 MB of memory in use. ENERGY: 8362000 637.7572 1827.6324 1717.3849 109.9510 -212823.3755 18349.2744 0.0000 0.0000 34860.0574 -155321.3181 302.3245 -190181.3755 -155232.0944 299.2884 -9.4562 23.4131 561189.3719 -2.4126 -2.4744 PRESSURE: 8363000 137.896 -84.8167 36.4001 -84.8166 163.338 -77.3367 36.4001 -77.3376 -117.4 GPRESSURE: 8363000 158.606 -63.5381 8.17757 -54.6974 180.981 -24.0764 62.7299 -112.342 -50.2286 PRESSAVG: 8363000 -4.57847 42.2602 -1.52286 42.2602 22.542 -34.2376 -1.52288 -34.2376 -18.4477 GPRESSAVG: 8363000 -4.37615 41.9797 -1.50031 42.6608 22.2083 -34.104 -1.79079 -33.9911 -18.3452 TIMING: 8363000 CPU: 21745.5, 0.0025692/step Wall: 21745.5, 0.0025692/step, 1.16827 hours remaining, 211.113281 MB of memory in use. ENERGY: 8363000 626.2908 1757.1489 1721.3741 105.2866 -212445.7268 18454.0069 0.0000 0.0000 34422.0323 -155359.5872 298.5257 -189781.6195 -155269.3905 298.6232 61.2776 96.4530 561965.1276 -0.1614 -0.1710 PRESSURE: 8364000 46.41 -119.835 -76.57 -119.835 65.3864 52.6293 -76.5697 52.6298 254.664 GPRESSURE: 8364000 120.369 -199.938 11.2481 -49.7327 97.5606 51.8178 14.0219 11.0954 242.298 PRESSAVG: 8364000 -3.92147 -9.78943 23.4576 -9.78945 19.6188 -29.1002 23.4576 -29.1002 -12.9274 GPRESSAVG: 8364000 -3.99685 -9.33535 23.9524 -9.96066 19.4781 -29.0878 23.5355 -29.1498 -12.7757 TIMING: 8364000 CPU: 21748.1, 0.0025663/step Wall: 21748.1, 0.0025663/step, 1.16624 hours remaining, 211.113281 MB of memory in use. ENERGY: 8364000 633.6096 1833.0080 1715.9374 105.5829 -212718.8723 18586.3328 0.0000 0.0000 34504.2578 -155340.1439 299.2388 -189844.4016 -155249.5893 298.8890 122.1536 153.4091 561095.8223 0.9233 0.9018 LDB: ============= START OF LOAD BALANCING ============== 21752.1 LDB: ============== END OF LOAD BALANCING =============== 21752.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21752.1 LDB: ============= START OF LOAD BALANCING ============== 21752.4 LDB: Largest compute 5841 load 0.024395 is 20.5% of average load 0.119192 LDB: Average compute 0.001342 is 1.1% of average load 0.119192 LDB: TIME 21752.4 LOAD: AVG 0.119192 MAX 0.16612 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.973 MB LDB: TIME 21752.4 LOAD: AVG 0.119192 MAX 0.16612 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.977 MB LDB: TIME 21752.4 LOAD: AVG 0.119192 MAX 0.16612 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.977 MB LDB: ============== END OF LOAD BALANCING =============== 21752.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21752.4 PRESSURE: 8365000 3.88216 232.233 26.2283 232.232 189.255 28.369 26.2278 28.3707 -70.1073 GPRESSURE: 8365000 39.7366 142.001 -33.4916 302.717 170.248 34.7778 -8.08973 50.9423 17.3259 PRESSAVG: 8365000 -2.8542 -4.27747 12.1936 -4.2775 23.318 -14.1553 12.1936 -14.1553 -20.1395 GPRESSAVG: 8365000 -3.11351 -4.56224 11.8402 -4.43175 23.6429 -14.0174 12.224 -14.0419 -20.1806 TIMING: 8365000 CPU: 21750.6, 0.00258174/step Wall: 21750.6, 0.00258174/step, 1.17254 hours remaining, 211.484375 MB of memory in use. ENERGY: 8365000 636.5543 1791.3663 1723.1304 90.5810 -212727.4122 18353.9829 0.0000 0.0000 34509.4643 -155622.3330 299.2840 -190131.7973 -155525.0242 298.7239 41.0100 75.7700 561475.2052 0.1081 0.1163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8365000 WRITING COORDINATES TO DCD FILE MD.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 -46.2272 -40.0024 182.36 -40.0023 -65.0081 41.9401 182.359 41.9397 -171.124 GPRESSURE: 8366000 -51.2369 -42.3362 248.247 -32.6589 -18.2918 34.6718 93.3334 21.0457 -98.4121 PRESSAVG: 8366000 1.70195 6.6581 12.8123 6.65809 -27.9622 -10.2167 12.8123 -10.2167 24.5808 GPRESSAVG: 8366000 1.54998 7.04815 13.0264 6.1767 -27.9875 -10.6317 12.9345 -10.2563 24.7575 TIMING: 8366000 CPU: 21753.3, 0.00262436/step Wall: 21753.3, 0.00262436/step, 1.19117 hours remaining, 211.554688 MB of memory in use. ENERGY: 8366000 610.3622 1781.7192 1746.5694 109.4372 -212318.1989 18080.1048 0.0000 0.0000 34300.7880 -155689.2182 297.4742 -189990.0062 -155602.1397 298.2732 -94.1197 -55.9803 560197.3888 -0.5598 -0.5600 PRESSURE: 8367000 143.641 46.8737 6.26191 46.8744 -250.962 -82.6279 6.26054 -82.6276 167.903 GPRESSURE: 8367000 221.258 46.9408 -42.2254 70.0005 -208.085 -81.7553 -31.9489 -11.2412 153.31 PRESSAVG: 8367000 39.2734 -13.4461 0.389782 -13.4461 -0.281459 -16.3703 0.389793 -16.3704 -20.1774 GPRESSAVG: 8367000 39.5637 -13.6147 -0.25605 -13.3406 -0.325517 -16.3803 0.696842 -16.2711 -20.3762 TIMING: 8367000 CPU: 21755.8, 0.00257509/step Wall: 21755.8, 0.00257509/step, 1.16809 hours remaining, 211.554688 MB of memory in use. ENERGY: 8367000 603.1445 1727.1571 1745.8329 108.4560 -212956.4071 18441.0240 0.0000 0.0000 34180.3583 -156150.4342 296.4298 -190330.7925 -156054.8574 297.5978 20.1943 55.4946 560107.4239 6.2715 6.2873 PRESSURE: 8368000 -137.981 -44.1589 34.5777 -44.1594 27.5531 -10.9133 34.5792 -10.9132 19.6594 GPRESSURE: 8368000 -73.8962 -23.7678 12.9246 -44.1842 49.7881 38.8765 91.342 3.82329 43.332 PRESSAVG: 8368000 12.005 5.17801 -30.0054 5.17803 -0.091667 8.16286 -30.0054 8.16283 2.00079 GPRESSAVG: 8368000 12.014 4.68927 -29.3842 5.51655 -0.157129 8.35051 -30.2528 8.44951 1.94497 TIMING: 8368000 CPU: 21758.4, 0.00256383/step Wall: 21758.4, 0.00256383/step, 1.16227 hours remaining, 211.554688 MB of memory in use. ENERGY: 8368000 600.5069 1782.1563 1765.7042 105.3836 -212871.7466 18375.2965 0.0000 0.0000 34418.3407 -155824.3584 298.4937 -190242.6991 -155733.0699 297.7866 -30.2563 6.4080 560470.7218 4.6381 4.6006 LDB: ============= START OF LOAD BALANCING ============== 21762.4 LDB: ============== END OF LOAD BALANCING =============== 21762.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21762.4 LDB: ============= START OF LOAD BALANCING ============== 21762.7 LDB: Largest compute 5829 load 0.025264 is 21.2% of average load 0.119208 LDB: Average compute 0.001346 is 1.1% of average load 0.119208 LDB: TIME 21762.7 LOAD: AVG 0.119208 MAX 0.164562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 21762.7 LOAD: AVG 0.119208 MAX 0.164562 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 21762.7 LOAD: AVG 0.119208 MAX 0.164562 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21762.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21762.7 PRESSURE: 8369000 -109.861 -81.7505 -60.0876 -81.7493 -196.414 -64.0307 -60.0872 -64.028 -46.6681 GPRESSURE: 8369000 -119.583 -72.2682 47.3374 -40.9515 -96.2655 -32.0976 -33.1057 -54.8454 -37.2798 PRESSAVG: 8369000 47.9015 -11.4182 24.0445 -11.4182 -31.5877 28.9302 24.0445 28.9302 -15.0291 GPRESSAVG: 8369000 47.7435 -10.9535 23.8458 -11.5641 -31.5107 28.869 23.9364 28.9925 -14.8747 TIMING: 8369000 CPU: 21761, 0.00258424/step Wall: 21761, 0.00258424/step, 1.17081 hours remaining, 212.765625 MB of memory in use. ENERGY: 8369000 626.3261 1759.9102 1764.6504 97.3539 -212033.1619 18131.9013 0.0000 0.0000 34199.8939 -155453.1261 296.5992 -189653.0200 -155365.0504 298.5439 -117.6476 -84.3759 563008.8139 0.4283 0.4527 PRESSURE: 8370000 169.131 206.651 10.939 206.651 260.847 115.815 10.939 115.816 222.074 GPRESSURE: 8370000 153.49 248.755 -75.1346 184.931 272.293 65.0473 42.9031 144.517 318.989 PRESSAVG: 8370000 -10.8573 -4.30504 15.6428 -4.3051 -28.5289 0.499369 15.6428 0.499394 29.5956 GPRESSAVG: 8370000 -10.8636 -4.414 15.6018 -3.93281 -28.4508 0.54828 15.8538 0.405107 29.5275 TIMING: 8370000 CPU: 21763.6, 0.00257153/step Wall: 21763.6, 0.00257153/step, 1.16433 hours remaining, 212.964844 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: 8370000 618.7757 1758.6963 1748.3095 95.3259 -212893.0694 18488.4977 0.0000 0.0000 34560.3609 -155623.1034 299.7254 -190183.4643 -155527.7107 298.6710 217.3507 248.2573 560131.8810 -3.2636 -3.2623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8370000 WRITING COORDINATES TO DCD FILE MD.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 -85.5806 1.78033 -211.667 1.78044 44.1799 11.897 -211.668 11.8962 -137.094 GPRESSURE: 8371000 1.51349 41.2848 -245.55 -17.9874 42.1297 -49.9242 -134.785 102.141 -121.534 PRESSAVG: 8371000 12.8082 -19.9733 1.56045 -19.9734 -11.5184 -4.93231 1.56046 -4.93223 9.79396 GPRESSAVG: 8371000 12.2958 -20.0685 1.54302 -19.999 -11.4649 -4.8054 1.42133 -5.1972 9.86743 TIMING: 8371000 CPU: 21766.2, 0.00259762/step Wall: 21766.2, 0.00259762/step, 1.17542 hours remaining, 212.964844 MB of memory in use. ENERGY: 8371000 624.3447 1771.3097 1746.0793 97.0221 -212686.5906 18452.4679 0.0000 0.0000 34307.3563 -155688.0105 297.5312 -189995.3669 -155595.8337 298.2188 -59.4983 -25.9638 562972.3561 3.6946 3.5661 PRESSURE: 8372000 95.9848 98.3644 -229.331 98.3648 -73.9427 93.8652 -229.332 93.8655 33.2993 GPRESSURE: 8372000 110.2 97.962 -147.022 154.637 -11.2365 129.818 -239.095 92.17 57.5611 PRESSAVG: 8372000 -25.9082 -14.2133 -7.9032 -14.2133 42.1009 9.68447 -7.9032 9.68449 -18.7181 GPRESSAVG: 8372000 -25.3743 -14.417 -8.09371 -14.5791 41.7741 9.49217 -7.7715 10.0425 -19.0303 TIMING: 8372000 CPU: 21768.7, 0.00257201/step Wall: 21768.7, 0.00257201/step, 1.16312 hours remaining, 212.964844 MB of memory in use. ENERGY: 8372000 600.6713 1836.9562 1751.8791 93.8576 -212542.8106 18355.5560 0.0000 0.0000 34547.4719 -155356.4183 299.6136 -189903.8902 -155258.3092 299.2572 18.4471 52.1750 561779.2130 -0.8418 -0.8768 LDB: ============= START OF LOAD BALANCING ============== 21772.8 LDB: ============== END OF LOAD BALANCING =============== 21772.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21772.8 LDB: ============= START OF LOAD BALANCING ============== 21773 LDB: Largest compute 5829 load 0.025685 is 21.6% of average load 0.119145 LDB: Average compute 0.001344 is 1.1% of average load 0.119145 LDB: TIME 21773 LOAD: AVG 0.119145 MAX 0.163789 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.664 MB LDB: TIME 21773 LOAD: AVG 0.119145 MAX 0.163789 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.684 MB LDB: TIME 21773 LOAD: AVG 0.119145 MAX 0.163789 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21773 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21773 PRESSURE: 8373000 -120.321 -78.2718 -59.2172 -78.2717 -250.819 -14.7367 -59.2171 -14.7368 -201.087 GPRESSURE: 8373000 -69.4438 -76.1295 25.6839 -48.9812 -244.999 -77.8538 -77.4012 -11.9316 -161.281 PRESSAVG: 8373000 -2.56947 -31.2964 -10.8065 -31.2964 7.85999 11.6735 -10.8066 11.6736 19.1245 GPRESSAVG: 8373000 -2.85174 -30.7387 -10.7136 -31.3545 8.09121 11.8539 -11.0255 11.4262 19.2596 TIMING: 8373000 CPU: 21771.3, 0.00258136/step Wall: 21771.3, 0.00258136/step, 1.16663 hours remaining, 209.761719 MB of memory in use. ENERGY: 8373000 554.6178 1799.4535 1732.1027 101.7232 -212052.1498 17911.5292 0.0000 0.0000 34529.7459 -155422.9774 299.4599 -189952.7233 -155325.0637 298.9125 -190.7422 -158.5747 562381.8075 8.1383 8.1664 PRESSURE: 8374000 5.75007 -40.6151 21.2667 -40.615 -9.84129 0.281584 21.2664 0.28185 -240.208 GPRESSURE: 8374000 36.7682 16.4491 45.3226 -35.5857 65.9276 23.8864 -10.7534 22.7445 -246.551 PRESSAVG: 8374000 -0.941129 16.1825 -22.8839 16.1825 11.8996 -7.89858 -22.8839 -7.89859 -2.45561 GPRESSAVG: 8374000 -0.932056 15.8965 -23.0706 16.5254 11.7373 -7.55986 -22.871 -7.76066 -2.13597 TIMING: 8374000 CPU: 21773.9, 0.00256521/step Wall: 21773.9, 0.00256521/step, 1.15862 hours remaining, 209.761719 MB of memory in use. ENERGY: 8374000 560.2239 1835.8277 1735.6721 117.9280 -212243.0799 18213.9902 0.0000 0.0000 34366.1418 -155413.2961 298.0410 -189779.4379 -155321.7585 298.8302 -81.4332 -47.9517 563094.6144 2.8343 2.8898 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8375000 WRITING COORDINATES TO RESTART FILE AT STEP 8375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8375000 -113.882 114.477 22.2763 114.476 -127.28 -114.453 22.2762 -114.452 -125.865 GPRESSURE: 8375000 -106.431 154.794 -100.71 45.1866 -131.845 -90.9947 -5.74011 -184.889 -25.674 PRESSAVG: 8375000 -17.4247 -7.45461 7.23644 -7.45459 60.8524 -13.9094 7.23646 -13.9094 -29.4977 GPRESSAVG: 8375000 -17.5495 -7.51356 6.83426 -7.29935 60.8013 -14.0891 7.57753 -13.8552 -29.2288 TIMING: 8375000 CPU: 21776.4, 0.00257738/step Wall: 21776.4, 0.00257738/step, 1.1634 hours remaining, 209.761719 MB of memory in use. ENERGY: 8375000 618.9061 1725.9346 1716.4202 92.8979 -212205.9147 18085.4833 0.0000 0.0000 34344.0732 -155622.1995 297.8496 -189966.2727 -155527.9234 298.3853 -122.3422 -87.9832 560515.2209 4.6433 4.6743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8375000 WRITING VELOCITIES TO RESTART FILE AT STEP 8375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8376000 96.1853 89.3706 73.6649 89.371 -14.406 -12.6831 73.6645 -12.6823 40.8508 GPRESSURE: 8376000 152.393 135.414 88.6245 45.884 62.0256 34.8522 61.8818 -65.9611 11.2617 PRESSAVG: 8376000 2.7312 20.2183 26.9182 20.2183 3.70731 -13.2241 26.9182 -13.2241 19.0994 GPRESSAVG: 8376000 2.76319 20.5704 27.0209 19.4771 3.8973 -13.2843 26.9702 -13.1978 18.7979 TIMING: 8376000 CPU: 21779, 0.00257762/step Wall: 21779, 0.00257762/step, 1.16279 hours remaining, 209.761719 MB of memory in use. ENERGY: 8376000 588.8302 1812.8755 1745.4111 104.7338 -212693.9096 18309.6950 0.0000 0.0000 34555.9063 -155576.4577 299.6867 -190132.3640 -155480.1649 298.6557 40.8767 75.2267 561230.9742 8.5127 8.4861 LDB: ============= START OF LOAD BALANCING ============== 21783.1 LDB: ============== END OF LOAD BALANCING =============== 21783.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21783.1 LDB: ============= START OF LOAD BALANCING ============== 21783.3 LDB: Largest compute 5829 load 0.026578 is 22.3% of average load 0.119182 LDB: Average compute 0.001345 is 1.1% of average load 0.119182 LDB: TIME 21783.3 LOAD: AVG 0.119182 MAX 0.166566 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.578 MB LDB: TIME 21783.3 LOAD: AVG 0.119182 MAX 0.166566 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.652 MB LDB: TIME 21783.3 LOAD: AVG 0.119182 MAX 0.166566 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.652 MB LDB: ============== END OF LOAD BALANCING =============== 21783.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21783.3 PRESSURE: 8377000 -16.202 134.919 13.6218 134.919 -249.227 -1.86303 13.6228 -1.86372 -199.097 GPRESSURE: 8377000 -61.143 129.154 82.3942 39.1584 -148.908 -8.0063 -20.1512 -59.2447 -160.995 PRESSAVG: 8377000 22.064 10.889 -8.01087 10.8889 -3.39512 -50.6383 -8.01081 -50.6383 -6.98922 GPRESSAVG: 8377000 22.0255 10.4479 -7.82309 11.4581 -3.37309 -50.4916 -8.53957 -50.248 -6.91951 TIMING: 8377000 CPU: 21781.6, 0.00258109/step Wall: 21781.6, 0.00258109/step, 1.16364 hours remaining, 210.785156 MB of memory in use. ENERGY: 8377000 612.3123 1776.1177 1737.7227 109.7216 -212433.7460 18043.6233 0.0000 0.0000 34447.8682 -155706.3804 298.7498 -190154.2485 -155617.1332 298.6020 -154.8418 -123.6821 559977.5926 3.8932 3.9110 PRESSURE: 8378000 1.3098 127.257 3.36945 127.257 39.6277 172.545 3.36844 172.545 -0.63149 GPRESSURE: 8378000 21.1621 174.611 42.3006 117.812 31.3203 179.227 33.283 160.262 91.1163 PRESSAVG: 8378000 12.8859 0.529052 16.5668 0.529005 -10.9053 -32.8608 16.5668 -32.8608 -15.1317 GPRESSAVG: 8378000 13.184 0.82056 16.3963 0.0489838 -10.9246 -32.6064 16.7613 -33.0475 -15.1941 TIMING: 8378000 CPU: 21784.2, 0.00255466/step Wall: 21784.2, 0.00255466/step, 1.15102 hours remaining, 210.785156 MB of memory in use. ENERGY: 8378000 580.6875 1800.7041 1748.6444 100.4444 -212429.8230 18137.0194 0.0000 0.0000 34285.8361 -155776.4871 297.3446 -190062.3232 -155682.0060 297.8184 13.4353 47.8662 561058.9951 -4.3837 -4.3116 PRESSURE: 8379000 18.6228 -23.4107 -101.925 -23.4105 185.382 19.5908 -101.925 19.593 91.1235 GPRESSURE: 8379000 102.316 -13.9611 -122.763 -35.5881 156.393 32.4442 -105.359 -17.1738 137.648 PRESSAVG: 8379000 -9.07117 -9.33136 -4.87239 -9.33136 19.6852 1.32304 -4.87237 1.32305 -11.5774 GPRESSAVG: 8379000 -9.07871 -9.07288 -4.87671 -8.84546 19.777 1.50667 -4.83481 1.04548 -11.5089 TIMING: 8379000 CPU: 21786.7, 0.00256442/step Wall: 21786.7, 0.00256442/step, 1.1547 hours remaining, 210.785156 MB of memory in use. ENERGY: 8379000 602.5723 1784.1811 1725.2133 97.8330 -212745.4781 18316.4875 0.0000 0.0000 34716.2434 -155502.9476 301.0773 -190219.1910 -155410.5577 298.9109 98.3763 132.1189 559024.2422 -0.3211 -0.2702 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8380000 WRITING COORDINATES TO RESTART FILE AT STEP 8380000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8380000 -59.6267 -218.959 -23.9051 -218.958 73.8153 144.09 -23.9056 144.088 0.120018 GPRESSURE: 8380000 56.9531 -199.341 -48.7656 -253.151 41.7757 74.4376 -53.1014 158.886 25.5154 PRESSAVG: 8380000 -20.4682 -33.8941 -38.4101 -33.8941 -4.61868 1.52431 -38.4101 1.52432 36.5816 GPRESSAVG: 8380000 -20.4303 -33.6734 -38.4223 -34.1234 -4.39627 1.22321 -38.6018 1.86851 36.3874 TIMING: 8380000 CPU: 21789.4, 0.00272007/step Wall: 21789.4, 0.00272007/step, 1.22403 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: 8380000 627.5305 1754.1106 1749.1413 90.8094 -212597.2218 18271.5563 0.0000 0.0000 34546.9503 -155557.1234 299.6091 -190104.0737 -155476.2290 298.7932 4.7695 41.4147 560677.0730 3.8316 3.8536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8380000 WRITING VELOCITIES TO RESTART FILE AT STEP 8380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21793.5 LDB: ============== END OF LOAD BALANCING =============== 21793.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21793.5 LDB: ============= START OF LOAD BALANCING ============== 21793.7 LDB: Largest compute 5829 load 0.025976 is 21.8% of average load 0.119177 LDB: Average compute 0.001345 is 1.1% of average load 0.119177 LDB: TIME 21793.8 LOAD: AVG 0.119177 MAX 0.165948 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 21793.8 LOAD: AVG 0.119177 MAX 0.165948 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: TIME 21793.8 LOAD: AVG 0.119177 MAX 0.165948 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: ============== END OF LOAD BALANCING =============== 21793.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21793.8 PRESSURE: 8381000 -223.416 127.57 -73.9848 127.57 -237.96 243.656 -73.9857 243.656 -425.832 GPRESSURE: 8381000 -174.321 54.4706 -15.269 65.8168 -227.532 183.506 -142.802 144.662 -367.318 PRESSAVG: 8381000 -7.99404 -7.98126 -26.1947 -7.98124 8.31236 2.48991 -26.1947 2.48991 -4.70543 GPRESSAVG: 8381000 -7.77516 -8.51121 -26.2853 -7.83853 8.07799 2.49555 -26.3841 2.51291 -4.64037 TIMING: 8381000 CPU: 21792, 0.0025892/step Wall: 21792, 0.0025892/step, 1.16442 hours remaining, 210.839844 MB of memory in use. ENERGY: 8381000 593.7579 1742.1722 1750.8074 112.0918 -211701.7880 17724.2038 0.0000 0.0000 34483.8701 -155294.8849 299.0620 -189778.7549 -155198.6659 298.9723 -295.7358 -256.3904 562491.3810 -1.4624 -1.4458 PRESSURE: 8382000 28.3856 -116.081 -58.2559 -116.081 -71.5957 187.27 -58.256 187.27 -24.2359 GPRESSURE: 8382000 56.5964 -101.38 -81.6243 -74.1409 -14.0021 218.915 -102.792 169.573 -8.80672 PRESSAVG: 8382000 -2.90677 6.3813 -7.09768 6.38132 7.11676 -13.7898 -7.09769 -13.7897 -25.3616 GPRESSAVG: 8382000 -2.96726 6.19495 -7.03825 6.26222 7.3898 -14.0028 -6.96587 -13.8735 -25.5382 TIMING: 8382000 CPU: 21794.6, 0.00256254/step Wall: 21794.6, 0.00256254/step, 1.15172 hours remaining, 210.839844 MB of memory in use. ENERGY: 8382000 598.1210 1776.8532 1735.6189 104.1651 -212367.4296 18333.8114 0.0000 0.0000 34368.8399 -155450.0202 298.0644 -189818.8600 -155358.1119 299.3893 -22.4820 11.2625 561906.1309 -7.0505 -7.0386 PRESSURE: 8383000 -55.7026 107.966 -21.803 107.966 78.1224 -68.5976 -21.8033 -68.5962 -112.667 GPRESSURE: 8383000 -13.0633 168.262 93.8905 2.71991 106.279 -98.0389 -77.9564 -54.3832 -87.0692 PRESSAVG: 8383000 -0.823306 24.7391 4.74353 24.7391 -5.39297 -21.9697 4.74352 -21.9698 28.2357 GPRESSAVG: 8383000 -0.812012 25.2631 4.52027 24.8392 -5.57653 -21.6469 4.90127 -22.2537 27.9432 TIMING: 8383000 CPU: 21797.2, 0.00256218/step Wall: 21797.2, 0.00256218/step, 1.15085 hours remaining, 210.839844 MB of memory in use. ENERGY: 8383000 615.9190 1758.1276 1747.1739 98.3940 -212579.3883 18343.9601 0.0000 0.0000 34341.6193 -155674.1946 297.8283 -190015.8138 -155578.3841 299.0366 -30.0824 2.0489 561200.6753 7.3398 7.1849 PRESSURE: 8384000 -44.4568 57.8023 87.4991 57.8031 16.3608 -59.3405 87.4976 -59.3415 -65.5564 GPRESSURE: 8384000 11.6793 50.1002 143.972 56.7418 87.0741 -25.6424 18.3684 -72.1927 -87.3988 PRESSAVG: 8384000 -18.2321 -17.9807 -23.5606 -17.9807 27.4851 -20.7663 -23.5605 -20.7663 -1.14627 GPRESSAVG: 8384000 -18.3481 -18.6812 -23.6982 -18.0377 27.6819 -21.1901 -23.2992 -20.8015 -1.18246 TIMING: 8384000 CPU: 21799.7, 0.00256352/step Wall: 21799.7, 0.00256352/step, 1.15074 hours remaining, 210.839844 MB of memory in use. ENERGY: 8384000 592.8234 1800.1808 1711.1074 94.2148 -212504.0367 18354.9798 0.0000 0.0000 34345.7912 -155604.9393 297.8645 -189950.7305 -155516.1916 298.4422 -31.2175 3.7849 562167.1944 2.7022 2.7171 LDB: ============= START OF LOAD BALANCING ============== 21803.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21803.8 LDB: =============== DONE WITH MIGRATION ================ 21803.8 LDB: ============= START OF LOAD BALANCING ============== 21804 LDB: Largest compute 5841 load 0.024401 is 20.5% of average load 0.119106 LDB: Average compute 0.001345 is 1.1% of average load 0.119106 LDB: TIME 21804 LOAD: AVG 0.119106 MAX 0.16539 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.926 MB LDB: TIME 21804 LOAD: AVG 0.119106 MAX 0.16539 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: TIME 21804 LOAD: AVG 0.119106 MAX 0.16539 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: ============== END OF LOAD BALANCING =============== 21804 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21804 WRITING COORDINATES TO DCD FILE MD.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: 8385000 49.3324 160.499 -43.1723 160.497 -303.931 -10.3493 -43.1722 -10.3504 -104.961 GPRESSURE: 8385000 63.5738 87.969 -25.3266 149.483 -287.53 61.0428 -79.37 -63.0818 -31.2657 PRESSAVG: 8385000 27.1798 15.7696 -12.4085 15.7695 -23.4912 -2.29939 -12.4085 -2.29939 -22.1048 GPRESSAVG: 8385000 27.1467 16.0234 -12.5117 15.7209 -23.5468 -2.61688 -12.507 -2.37078 -21.9035 TIMING: 8385000 CPU: 21802.3, 0.00260729/step Wall: 21802.3, 0.00260729/step, 1.16966 hours remaining, 211.671875 MB of memory in use. ENERGY: 8385000 623.6953 1792.8588 1740.9794 94.2977 -212590.6072 18264.7031 0.0000 0.0000 34419.6654 -155654.4074 298.5052 -190074.0729 -155562.8817 298.2749 -119.8534 -85.0740 561671.6741 -6.1387 -6.1012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8385000 PRESSURE: 8386000 -426.037 -24.2594 123.234 -24.2591 -110.078 66.745 123.235 66.7462 -152.418 GPRESSURE: 8386000 -373.081 -10.2421 84.8473 -29.0952 -102.204 88.834 130.789 83.3577 -126.756 PRESSAVG: 8386000 13.3401 31.9919 -6.18048 31.9919 -10.8426 -1.4487 -6.18048 -1.44867 14.3981 GPRESSAVG: 8386000 13.5319 32.1466 -6.16358 32.1291 -10.8953 -1.14563 -6.13049 -1.5847 14.1486 TIMING: 8386000 CPU: 21804.9, 0.00257373/step Wall: 21804.9, 0.00257373/step, 1.15389 hours remaining, 211.671875 MB of memory in use. ENERGY: 8386000 581.9548 1753.2311 1739.9195 100.0235 -212011.3567 17804.3631 0.0000 0.0000 34521.0314 -155510.8332 299.3843 -190031.8646 -155412.2210 298.7182 -229.5108 -200.6803 561576.8897 5.6319 5.5951 PRESSURE: 8387000 174.509 -81.6157 107.398 -81.6169 -116.163 -28.7072 107.397 -28.7078 170.446 GPRESSURE: 8387000 204.772 53.0739 153.666 -131.767 -69.0689 -62.2759 101.235 -29.2609 190.271 PRESSAVG: 8387000 7.05926 10.6707 13.2316 10.6707 30.417 11.7481 13.2316 11.7481 -22.6902 GPRESSAVG: 8387000 7.22316 10.8416 13.3154 10.8062 30.4562 11.3176 13.2539 12.3443 -22.66 TIMING: 8387000 CPU: 21807.5, 0.00255528/step Wall: 21807.5, 0.00255528/step, 1.14491 hours remaining, 211.671875 MB of memory in use. ENERGY: 8387000 621.2505 1762.6057 1720.4744 93.6421 -212458.5337 18239.7572 0.0000 0.0000 34550.3868 -155470.4171 299.6389 -190020.8039 -155369.8267 298.5620 76.2637 108.6584 561053.8418 4.9287 5.0065 PRESSURE: 8388000 -390.765 76.944 -128.193 76.9438 73.0172 -105.021 -128.192 -105.021 -254.566 GPRESSURE: 8388000 -314.522 170.054 -168.92 97.2049 76.5931 -114.677 -140.598 -121.922 -234.405 PRESSAVG: 8388000 7.08733 7.58875 5.02303 7.58877 16.4706 -4.79928 5.02303 -4.79932 -16.9417 GPRESSAVG: 8388000 7.27045 7.772 4.25033 7.41649 16.5595 -4.47208 5.06389 -4.8466 -17.1685 TIMING: 8388000 CPU: 21810, 0.00255821/step Wall: 21810, 0.00255821/step, 1.14551 hours remaining, 211.671875 MB of memory in use. ENERGY: 8388000 582.6489 1791.6842 1737.1833 97.2797 -212583.3010 18186.7967 0.0000 0.0000 34418.4272 -155769.2808 298.4945 -190187.7081 -155672.6587 298.2194 -190.7713 -157.4446 561930.1825 2.2054 2.2205 LDB: ============= START OF LOAD BALANCING ============== 21814.1 LDB: ============== END OF LOAD BALANCING =============== 21814.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21814.1 LDB: ============= START OF LOAD BALANCING ============== 21814.3 LDB: Largest compute 5829 load 0.024951 is 20.9% of average load 0.119207 LDB: Average compute 0.001344 is 1.1% of average load 0.119207 LDB: TIME 21814.3 LOAD: AVG 0.119207 MAX 0.165835 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.312 MB LDB: TIME 21814.3 LOAD: AVG 0.119207 MAX 0.165835 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.512 MB LDB: TIME 21814.3 LOAD: AVG 0.119207 MAX 0.165835 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21814.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21814.3 PRESSURE: 8389000 18.5898 52.5533 55.0127 52.5519 53.7251 124.328 55.0122 124.328 30.3389 GPRESSURE: 8389000 88.7402 79.7092 122.848 110.709 13.1099 135.529 -70.6462 112.078 96.3906 PRESSAVG: 8389000 -5.1558 23.4718 9.66483 23.4717 -28.1533 0.611896 9.66481 0.611928 15.2969 GPRESSAVG: 8389000 -5.27997 23.5902 10.4565 23.7656 -28.1382 0.810375 9.39045 0.673402 15.1145 TIMING: 8389000 CPU: 21812.6, 0.00257484/step Wall: 21812.6, 0.00257484/step, 1.15224 hours remaining, 210.644531 MB of memory in use. ENERGY: 8389000 598.0177 1834.5356 1697.5751 86.1729 -212501.4739 18467.0395 0.0000 0.0000 34335.5556 -155482.5775 297.7757 -189818.1331 -155387.1838 298.7228 34.2179 66.0802 561934.9252 -6.0041 -6.1012 PRESSURE: 8390000 91.2723 -96.1054 -61.7778 -96.1056 177.344 -104.215 -61.7762 -104.216 -138.014 GPRESSURE: 8390000 138.535 -26.1239 -38.1503 -94.6489 210.031 -192.333 -19.921 -78.5185 -106.82 PRESSAVG: 8390000 9.70059 -11.48 -21.1351 -11.48 3.38058 6.32172 -21.1351 6.32175 -9.29183 GPRESSAVG: 8390000 9.4943 -11.7355 -21.3439 -11.8725 3.33972 5.84831 -20.7406 6.65018 -8.88128 TIMING: 8390000 CPU: 21815.2, 0.0025601/step Wall: 21815.2, 0.0025601/step, 1.14493 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: 8390000 591.6946 1778.3537 1751.3343 99.0286 -212538.9820 18450.8854 0.0000 0.0000 34447.8238 -155419.8616 298.7494 -189867.6855 -155325.9604 299.0601 43.5341 80.5820 562478.3367 1.2631 1.3176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8390000 WRITING COORDINATES TO DCD FILE MD.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 208.89 -156.444 -141.612 -156.442 -256.597 208.022 -141.611 208.02 -45.6231 GPRESSURE: 8391000 274.912 -138.96 -78.9183 -110.526 -255.034 198.787 -106.949 228.232 -9.96587 PRESSAVG: 8391000 35.6065 -8.78824 4.12069 -8.78829 12.8382 -2.68674 4.12067 -2.68675 -61.1018 GPRESSAVG: 8391000 35.6319 -8.76955 4.12934 -8.57271 13.0469 -2.6025 4.24061 -2.80657 -61.2646 TIMING: 8391000 CPU: 21817.7, 0.002588/step Wall: 21817.7, 0.002588/step, 1.15669 hours remaining, 210.644531 MB of memory in use. ENERGY: 8391000 612.5882 1754.8005 1720.8585 100.3292 -212241.6002 18111.0368 0.0000 0.0000 34407.3658 -155534.6213 298.3985 -189941.9871 -155438.5405 298.7597 -31.1101 3.3040 561340.5519 -4.2191 -4.1953 PRESSURE: 8392000 30.6424 -129.078 215.305 -129.077 -36.7941 86.1172 215.304 86.1157 -97.2619 GPRESSURE: 8392000 79.2435 -114.138 90.1365 -159.738 -45.6237 73.5683 258.903 23.5096 -37.0311 PRESSAVG: 8392000 4.49676 -5.30191 6.08685 -5.30192 -4.90323 12.7559 6.08681 12.7559 7.96964 GPRESSAVG: 8392000 4.54722 -5.67981 6.18978 -5.09456 -4.95369 12.9652 5.92685 12.4375 8.0196 TIMING: 8392000 CPU: 21820.3, 0.00256114/step Wall: 21820.3, 0.00256114/step, 1.14397 hours remaining, 210.644531 MB of memory in use. ENERGY: 8392000 607.9687 1746.2811 1724.8308 106.6017 -212514.2563 18210.3751 0.0000 0.0000 34325.8230 -155792.3759 297.6913 -190118.1989 -155703.2645 298.2616 -34.4712 -1.1371 561522.2987 2.5211 2.5377 LDB: ============= START OF LOAD BALANCING ============== 21824.3 LDB: ============== END OF LOAD BALANCING =============== 21824.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21824.3 LDB: ============= START OF LOAD BALANCING ============== 21824.6 LDB: Largest compute 5829 load 0.025085 is 21.1% of average load 0.119164 LDB: Average compute 0.001344 is 1.1% of average load 0.119164 LDB: TIME 21824.6 LOAD: AVG 0.119164 MAX 0.16534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.699 MB LDB: TIME 21824.6 LOAD: AVG 0.119164 MAX 0.16534 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.898 MB LDB: TIME 21824.6 LOAD: AVG 0.119164 MAX 0.16534 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.898 MB LDB: ============== END OF LOAD BALANCING =============== 21824.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21824.6 PRESSURE: 8393000 -83.7456 165.632 -116.122 165.633 -63.6217 9.99581 -116.121 9.99556 -49.7537 GPRESSURE: 8393000 -29.1364 167.102 5.2715 103.095 -53.8478 -6.73813 -133.558 26.3521 -28.8305 PRESSAVG: 8393000 -8.87443 -3.36747 -15.2079 -3.36747 34.2704 -13.6938 -15.2079 -13.6938 -18.021 GPRESSAVG: 8393000 -8.79962 -3.3221 -15.1402 -3.60264 34.2088 -13.6716 -15.2941 -13.3625 -18.0185 TIMING: 8393000 CPU: 21822.9, 0.00257968/step Wall: 21822.9, 0.00257968/step, 1.15154 hours remaining, 210.644531 MB of memory in use. ENERGY: 8393000 564.9575 1795.3278 1750.9521 110.3901 -212320.9398 18115.2961 0.0000 0.0000 34501.8845 -155482.1317 299.2182 -189984.0162 -155383.4523 298.5894 -65.7070 -37.2716 560468.5262 2.4583 2.4636 PRESSURE: 8394000 -165.088 -16.6445 -17.9053 -16.6444 40.2221 -7.09468 -17.9036 -7.09574 -70.0228 GPRESSURE: 8394000 -112.732 21.7865 54.9874 -0.279144 68.0105 -101.037 -144.26 118.16 -55.5572 PRESSAVG: 8394000 2.76101 11.7234 0.518443 11.7234 14.7475 -16.7012 0.518436 -16.7011 -18.3152 GPRESSAVG: 8394000 2.79013 12.1151 0.458966 11.825 14.7795 -16.9867 0.678934 -16.4461 -18.338 TIMING: 8394000 CPU: 21825.4, 0.00256281/step Wall: 21825.4, 0.00256281/step, 1.1433 hours remaining, 210.644531 MB of memory in use. ENERGY: 8394000 586.6013 1711.8014 1708.7180 93.9197 -212497.9693 18240.7684 0.0000 0.0000 34467.1290 -155689.0315 298.9168 -190156.1605 -155596.7545 298.1316 -64.9629 -33.4262 560725.9499 -0.2689 -0.2561 WRITING VELOCITIES TO RESTART FILE AT STEP 8395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8395000 207.53 26.7885 -32.5917 26.7887 145.445 -177.804 -32.5919 -177.804 -33.8028 GPRESSURE: 8395000 241.525 15.4948 64.9174 41.3375 199.713 -140.697 -59.9092 -256.041 -32.8536 PRESSAVG: 8395000 2.43393 -18.4677 19.9803 -18.4677 -5.57147 -42.1475 19.9803 -42.1475 20.4476 GPRESSAVG: 8395000 1.91929 -18.6633 20.1002 -18.7447 -5.18149 -42.0818 19.9531 -42.496 20.6177 TIMING: 8395000 CPU: 21828, 0.00257175/step Wall: 21828, 0.00257175/step, 1.14657 hours remaining, 210.644531 MB of memory in use. ENERGY: 8395000 596.4103 1782.0104 1724.2059 94.0499 -212414.9669 18378.3367 0.0000 0.0000 34424.0581 -155415.8955 298.5433 -189839.9536 -155326.4817 298.2940 106.3907 136.1282 560829.5865 5.7700 5.7852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8395000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8395000 WRITING COORDINATES TO RESTART FILE AT STEP 8395000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8396000 33.6611 113.057 -110.367 113.056 -133.513 120.792 -110.368 120.793 -106.372 GPRESSURE: 8396000 92.4241 107.178 -160.694 157.062 -118.356 116.472 -57.0267 93.3797 -76.2345 PRESSAVG: 8396000 34.4442 -6.53746 15.5219 -6.53747 -1.32626 -2.41368 15.5219 -2.4137 -21.5516 GPRESSAVG: 8396000 35.281 -6.43371 15.6006 -6.09293 -1.82045 -2.63701 15.5391 -2.3571 -21.7883 TIMING: 8396000 CPU: 21830.7, 0.00263586/step Wall: 21830.7, 0.00263586/step, 1.17442 hours remaining, 210.644531 MB of memory in use. ENERGY: 8396000 576.7165 1804.8212 1705.2096 95.7346 -211918.8657 17943.1924 0.0000 0.0000 34453.9322 -155339.2592 298.8024 -189793.1914 -155239.3703 298.5046 -68.7413 -34.0554 561716.2664 3.8555 3.8908 LDB: ============= START OF LOAD BALANCING ============== 21834.7 LDB: ============== END OF LOAD BALANCING =============== 21834.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21834.7 LDB: ============= START OF LOAD BALANCING ============== 21834.9 LDB: Largest compute 5829 load 0.025245 is 21.2% of average load 0.119187 LDB: Average compute 0.001343 is 1.1% of average load 0.119187 LDB: TIME 21834.9 LOAD: AVG 0.119187 MAX 0.162858 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.188 MB LDB: TIME 21834.9 LOAD: AVG 0.119187 MAX 0.162858 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.191 MB LDB: TIME 21834.9 LOAD: AVG 0.119187 MAX 0.162858 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.191 MB LDB: ============== END OF LOAD BALANCING =============== 21835 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21835 PRESSURE: 8397000 149.682 -158.619 100.433 -158.621 18.8429 -15.4438 100.434 -15.443 65.5658 GPRESSURE: 8397000 170.953 -203.881 87.7902 -100.753 59.2833 53.6851 60.7522 -15.7062 104.426 PRESSAVG: 8397000 -7.4179 -15.602 9.56033 -15.602 9.50664 -17.9295 9.56032 -17.9295 6.52357 GPRESSAVG: 8397000 -7.46916 -15.6397 9.24974 -15.8907 9.59321 -17.9413 9.78924 -17.2985 6.5368 TIMING: 8397000 CPU: 21833.2, 0.00256916/step Wall: 21833.2, 0.00256916/step, 1.14399 hours remaining, 210.074219 MB of memory in use. ENERGY: 8397000 586.5600 1776.2095 1733.5476 101.7372 -212389.4895 18316.0581 0.0000 0.0000 34561.1799 -155314.1971 299.7325 -189875.3770 -155220.1269 299.4244 78.0301 111.5543 560805.1369 2.8708 2.8869 PRESSURE: 8398000 108.81 -35.3867 157.343 -35.3868 -232.187 51.5644 157.344 51.5642 274.611 GPRESSURE: 8398000 173.321 -63.127 128.258 -66.5515 -168.024 82.6197 201.201 98.6551 252.746 PRESSAVG: 8398000 -23.2096 3.1185 -9.50357 3.11849 -19.7122 -16.5053 -9.50359 -16.5053 48.7004 GPRESSAVG: 8398000 -23.2738 2.81969 -9.77779 3.19378 -19.7638 -16.1336 -9.11201 -16.7759 48.9335 TIMING: 8398000 CPU: 21835.8, 0.00255697/step Wall: 21835.8, 0.00255697/step, 1.13785 hours remaining, 210.074219 MB of memory in use. ENERGY: 8398000 601.7223 1828.2759 1719.0677 103.2431 -212434.0393 18363.3000 0.0000 0.0000 34562.2524 -155256.1779 299.7418 -189818.4303 -155164.3173 299.6072 50.4112 86.0142 562023.8594 1.9262 1.9653 PRESSURE: 8399000 -63.7879 69.9102 5.4745 69.9099 -257.339 -54.3449 5.47471 -54.3453 66.9998 GPRESSURE: 8399000 -36.6545 15.4553 91.4939 227.484 -266.266 -52.4224 8.91344 -82.1102 140.847 PRESSAVG: 8399000 -21.0333 -5.34077 13.3781 -5.34077 -5.25041 8.39727 13.378 8.39729 11.7384 GPRESSAVG: 8399000 -20.9389 -4.71586 13.6007 -5.23218 -5.11177 8.36941 12.5209 8.24376 11.7187 TIMING: 8399000 CPU: 21838.3, 0.00256449/step Wall: 21838.3, 0.00256449/step, 1.14049 hours remaining, 210.074219 MB of memory in use. ENERGY: 8399000 636.5888 1797.4328 1724.5850 116.3221 -212165.2024 18119.8276 0.0000 0.0000 34600.2598 -155170.1862 300.0714 -189770.4460 -155075.1037 299.4635 -84.7089 -54.0246 561125.9389 -4.8484 -4.7773 PRESSURE: 8400000 -21.4243 88.7182 117.812 88.7175 -2.75666 91.4088 117.811 91.4089 -99.0542 GPRESSURE: 8400000 62.941 75.3845 62.0395 91.1684 5.15986 93.0624 123.436 64.3006 -84.4418 PRESSAVG: 8400000 16.3821 -5.78995 -17.8698 -5.78995 -22.0018 -13.9011 -17.8698 -13.9011 14.7688 GPRESSAVG: 8400000 16.2168 -5.96489 -17.9904 -5.86252 -21.7784 -14.0213 -17.1496 -13.6307 14.5914 TIMING: 8400000 CPU: 21840.9, 0.00256114/step Wall: 21840.9, 0.00256114/step, 1.13829 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: 8400000 608.7760 1828.7573 1708.8371 103.0159 -212742.3764 18297.6929 0.0000 0.0000 34909.1837 -155286.1135 302.7505 -190195.2971 -155189.6407 299.8329 -41.0784 -5.4470 561418.1893 3.0497 3.0099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8400000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8400000 WRITING COORDINATES TO RESTART FILE AT STEP 8400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21845.5 LDB: ============== END OF LOAD BALANCING =============== 21845.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21845.5 LDB: ============= START OF LOAD BALANCING ============== 21845.8 LDB: Largest compute 5829 load 0.024821 is 20.8% of average load 0.119142 LDB: Average compute 0.001349 is 1.1% of average load 0.119142 LDB: TIME 21845.8 LOAD: AVG 0.119142 MAX 0.16473 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 21845.8 LOAD: AVG 0.119142 MAX 0.16473 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: TIME 21845.8 LOAD: AVG 0.119142 MAX 0.16473 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.133 MB LDB: ============== END OF LOAD BALANCING =============== 21845.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21845.8 PRESSURE: 8401000 -219.467 -92.3183 -81.3782 -92.3182 -147.549 -31.1861 -81.3775 -31.186 133.068 GPRESSURE: 8401000 -146.435 -90.2867 -46.3576 -110.334 -101.568 -51.2521 -99.5527 -23.2674 117.586 PRESSAVG: 8401000 -0.503303 -10.5121 -3.66482 -10.5122 -9.63908 14.4714 -3.66485 14.4714 5.82806 GPRESSAVG: 8401000 -0.113238 -10.6205 -3.62326 -10.7021 -9.94395 14.4243 -4.02139 14.2044 5.89325 TIMING: 8401000 CPU: 21844.1, 0.003181/step Wall: 21844.1, 0.003181/step, 1.4129 hours remaining, 211.355469 MB of memory in use. ENERGY: 8401000 632.2338 1789.5096 1727.0614 104.0425 -211941.8935 18212.8074 0.0000 0.0000 34426.7995 -155049.4392 298.5671 -189476.2387 -154961.0446 300.0904 -77.9825 -43.4721 562603.0267 -1.4381 -1.3880 PRESSURE: 8402000 162.792 107.971 -92.5229 107.972 -95.2403 12.0946 -92.5244 12.0931 -65.3484 GPRESSURE: 8402000 118.618 89.6086 -33.703 4.45547 -10.7633 -25.8928 -133.962 80.8741 -17.5777 PRESSAVG: 8402000 -2.89102 -23.2772 16.2439 -23.2772 -3.61473 15.8595 16.2439 15.8595 -0.0445888 GPRESSAVG: 8402000 -3.04066 -23.2997 16.5022 -23.1085 -3.26272 15.9759 16.2088 15.6314 -0.0149939 TIMING: 8402000 CPU: 21846.7, 0.00256719/step Wall: 21846.7, 0.00256719/step, 1.13955 hours remaining, 211.355469 MB of memory in use. ENERGY: 8402000 585.7395 1707.4119 1702.4768 109.3385 -211982.9688 18175.0012 0.0000 0.0000 34431.7949 -155271.2060 298.6104 -189703.0009 -155172.1011 299.6707 0.7344 30.0922 562228.7384 -2.1834 -2.1061 PRESSURE: 8403000 -104.083 23.1983 -148.116 23.1993 302.32 -26.5639 -148.116 -26.5637 -100.129 GPRESSURE: 8403000 -56.5239 -48.6608 -110.908 27.3351 338.766 61.0408 -102.529 -44.5428 -86.4781 PRESSAVG: 8403000 27.069 21.7999 5.07387 21.7999 2.9634 -3.91958 5.07381 -3.91961 -27.2201 GPRESSAVG: 8403000 26.9506 21.8741 5.16662 21.2397 2.98412 -3.94758 5.02647 -3.92392 -27.1721 TIMING: 8403000 CPU: 21849.2, 0.00256283/step Wall: 21849.2, 0.00256283/step, 1.1369 hours remaining, 211.355469 MB of memory in use. ENERGY: 8403000 564.7577 1765.6082 1721.3054 97.6779 -212320.4223 18226.8749 0.0000 0.0000 34496.7455 -155447.4526 299.1737 -189944.1982 -155359.6020 299.0707 32.7024 65.2547 562619.7544 0.9374 0.9209 PRESSURE: 8404000 -257.491 3.14099 21.4312 3.13976 -6.25896 -55.4194 21.4311 -55.4202 -61.5554 GPRESSURE: 8404000 -246.762 4.9756 32.5427 -3.00576 48.9311 -124.128 -25.488 0.75593 -42.1551 PRESSAVG: 8404000 -0.529687 9.22634 -33.056 9.22634 -4.83481 -18.3909 -33.0559 -18.3909 7.56525 GPRESSAVG: 8404000 -0.0989029 9.31951 -33.7602 10.0244 -4.89691 -17.9451 -32.8471 -18.6761 7.50117 TIMING: 8404000 CPU: 21851.8, 0.00255814/step Wall: 21851.8, 0.00255814/step, 1.13411 hours remaining, 211.355469 MB of memory in use. ENERGY: 8404000 585.9791 1773.8482 1719.0172 92.2256 -211796.0821 17880.2871 0.0000 0.0000 34736.7237 -155008.0012 301.2549 -189744.7249 -154913.2484 299.2564 -108.4353 -79.9954 562512.6308 0.7336 0.8351 LDB: ============= START OF LOAD BALANCING ============== 21855.8 LDB: ============== END OF LOAD BALANCING =============== 21855.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21855.8 LDB: ============= START OF LOAD BALANCING ============== 21856.1 LDB: Largest compute 5829 load 0.025741 is 21.6% of average load 0.119192 LDB: Average compute 0.001341 is 1.1% of average load 0.119192 LDB: TIME 21856.1 LOAD: AVG 0.119192 MAX 0.163082 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 21856.1 LOAD: AVG 0.119192 MAX 0.163082 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.387 MB LDB: TIME 21856.1 LOAD: AVG 0.119192 MAX 0.163082 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21856.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21856.1 PRESSURE: 8405000 71.2639 70.3795 -23.6787 70.3793 154.989 68.8371 -23.6792 68.8375 -157.998 GPRESSURE: 8405000 98.963 61.5556 -21.9339 82.3941 155.813 54.7546 -101.195 133.87 -93.4784 PRESSAVG: 8405000 -10.884 -7.02953 16.1598 -7.02955 1.68993 -2.1086 16.1598 -2.10862 5.11382 GPRESSAVG: 8405000 -10.7929 -7.53668 16.4687 -6.74231 1.9797 -1.98342 16.0477 -1.87508 5.04981 TIMING: 8405000 CPU: 21854.4, 0.00258346/step Wall: 21854.4, 0.00258346/step, 1.14462 hours remaining, 211.925781 MB of memory in use. ENERGY: 8405000 621.5561 1797.1474 1737.2201 105.5947 -212247.6147 18303.6746 0.0000 0.0000 34613.1942 -155069.2274 300.1836 -189682.4217 -154982.7872 300.2570 22.7518 53.7660 562338.6101 -1.3601 -1.2545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8405000 WRITING COORDINATES TO DCD FILE MD.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: 8406000 163.243 -87.7553 7.36249 -87.7556 -44.9685 -31.9623 7.36194 -31.9612 -33.9483 GPRESSURE: 8406000 199.29 -102.084 -26.857 -57.8149 -41.6052 -14.7469 -11.7311 -48.0203 27.8053 PRESSAVG: 8406000 0.297447 7.44912 -27.1559 7.44908 17.2348 -5.72637 -27.1559 -5.72638 2.28465 GPRESSAVG: 8406000 0.354729 7.47879 -26.8389 7.19257 17.0382 -6.52707 -27.2578 -5.67933 2.19914 TIMING: 8406000 CPU: 21857.5, 0.00309467/step Wall: 21857.5, 0.00309467/step, 1.37025 hours remaining, 211.925781 MB of memory in use. ENERGY: 8406000 609.0833 1757.5152 1736.4626 94.3097 -212327.8323 18234.6204 0.0000 0.0000 34731.4459 -155164.3951 301.2091 -189895.8410 -155066.1541 299.6661 28.1086 61.8301 561021.2247 6.6056 6.5307 PRESSURE: 8407000 66.6303 45.419 98.0764 45.4197 18.4297 -50.0532 98.0781 -50.0527 153.945 GPRESSURE: 8407000 90.3668 20.521 107.537 89.0505 30.2488 -140.024 156.095 -38.4239 211.361 PRESSAVG: 8407000 49.7078 -0.554663 9.38922 -0.55467 -11.1365 -1.75997 9.38923 -1.76002 -31.8513 GPRESSAVG: 8407000 49.7531 -0.524552 9.34928 -0.764396 -11.2039 -1.64802 9.53052 -2.13177 -31.8922 TIMING: 8407000 CPU: 21860, 0.00257054/step Wall: 21860, 0.00257054/step, 1.13746 hours remaining, 211.925781 MB of memory in use. ENERGY: 8407000 618.7855 1820.8975 1740.8311 108.1723 -212299.4529 18323.1081 0.0000 0.0000 34550.8642 -155136.7941 299.6430 -189687.6583 -155048.1856 299.7168 79.6684 110.6588 561388.5640 2.2400 2.2190 PRESSURE: 8408000 -90.1919 -66.5644 -191.022 -66.5651 -119.143 43.9679 -191.023 43.9682 85.6092 GPRESSURE: 8408000 -79.1059 -134.137 -267.626 -75.5942 -55.6012 104.838 -129.248 -22.345 113.397 PRESSAVG: 8408000 -16.1691 1.70557 22.6746 1.70559 13.5953 13.6242 22.6746 13.6242 16.9056 GPRESSAVG: 8408000 -16.0691 1.71752 22.4201 2.1131 13.4745 13.8291 22.7037 13.981 16.943 TIMING: 8408000 CPU: 21862.6, 0.00256491/step Wall: 21862.6, 0.00256491/step, 1.13426 hours remaining, 211.925781 MB of memory in use. ENERGY: 8408000 600.6167 1771.0703 1716.2029 101.3406 -212234.2203 18293.2889 0.0000 0.0000 34533.1052 -155218.5957 299.4890 -189751.7008 -155124.4951 299.6101 -41.2418 -7.1032 561123.5414 4.7773 4.7828 LDB: ============= START OF LOAD BALANCING ============== 21866.6 LDB: ============== END OF LOAD BALANCING =============== 21866.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21866.6 LDB: ============= START OF LOAD BALANCING ============== 21866.9 LDB: Largest compute 5829 load 0.025316 is 21.3% of average load 0.119110 LDB: Average compute 0.001340 is 1.1% of average load 0.119110 LDB: TIME 21866.9 LOAD: AVG 0.11911 MAX 0.164262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.129 MB LDB: TIME 21866.9 LOAD: AVG 0.11911 MAX 0.164262 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: TIME 21866.9 LOAD: AVG 0.11911 MAX 0.164262 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: ============== END OF LOAD BALANCING =============== 21866.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21866.9 PRESSURE: 8409000 -177.703 135.407 126.345 135.407 -330.478 8.1977 126.344 8.19861 -89.9459 GPRESSURE: 8409000 -172.858 111.321 103.67 64.5565 -289.281 28.6919 116.093 4.97623 -32.3407 PRESSAVG: 8409000 33.116 11.1854 -3.94919 11.1854 -41.2471 1.03354 -3.94921 1.03352 36.7967 GPRESSAVG: 8409000 33.0656 11.3876 -3.95473 10.8989 -41.3553 0.847149 -4.22145 0.813217 36.9113 TIMING: 8409000 CPU: 21865.2, 0.00258678/step Wall: 21865.2, 0.00258678/step, 1.14321 hours remaining, 210.070312 MB of memory in use. ENERGY: 8409000 619.3082 1772.7823 1740.2699 102.2787 -212236.4537 18044.5165 0.0000 0.0000 34497.0452 -155460.2529 299.1763 -189957.2981 -155366.5467 298.9418 -199.3755 -164.8264 562099.7473 9.5552 9.5405 WRITING COORDINATES TO DCD FILE MD.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: 8410000 286.565 -182.619 -64.1166 -182.619 -25.0857 149.027 -64.1164 149.025 -42.1793 GPRESSURE: 8410000 327.273 -117.452 -103.998 -197.21 21.4243 136.194 23.061 62.3387 -28.8882 PRESSAVG: 8410000 2.74029 25.2251 -15.6851 25.2251 11.2403 -11.1375 -15.6851 -11.1376 -9.44511 GPRESSAVG: 8410000 2.65546 25.1128 -15.56 25.6045 11.5078 -10.8997 -15.7871 -11.6332 -9.71359 TIMING: 8410000 CPU: 21867.9, 0.00276843/step Wall: 21867.9, 0.00276843/step, 1.22273 hours remaining, 210.070312 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: 8410000 589.3438 1770.0993 1738.8361 94.8849 -212417.2187 18447.2998 0.0000 0.0000 34482.0898 -155294.6649 299.0466 -189776.7547 -155204.4540 299.2030 73.0998 106.6031 562262.2790 1.5118 1.4832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8410000 PRESSURE: 8411000 236.629 61.524 18.7842 61.5238 -51.802 7.96545 18.784 7.96618 124.279 GPRESSURE: 8411000 261.497 131.101 48.8561 24.722 -23.5834 40.5019 41.3543 21.7093 167.347 PRESSAVG: 8411000 9.47425 -10.4458 -26.3544 -10.4458 -28.6837 14.6956 -26.3544 14.6956 30.8536 GPRESSAVG: 8411000 9.29955 -10.3566 -26.2004 -10.9845 -28.8173 14.7579 -26.1886 15.1026 30.9309 TIMING: 8411000 CPU: 21870.5, 0.00260294/step Wall: 21870.5, 0.00260294/step, 1.14891 hours remaining, 210.070312 MB of memory in use. ENERGY: 8411000 623.7719 1785.1297 1732.0734 99.3529 -212608.3404 18618.2200 0.0000 0.0000 34433.1760 -155316.6165 298.6224 -189749.7925 -155224.9765 299.2175 103.0353 135.0870 562285.9904 3.8814 3.8044 PRESSURE: 8412000 -195.806 21.2215 139.54 21.221 62.1149 94.3541 139.54 94.3542 200.311 GPRESSURE: 8412000 -204.67 -9.44384 144.164 -26.9288 139.752 128.206 143.266 108.924 233.068 PRESSAVG: 8412000 2.03739 -5.14133 26.3268 -5.14131 25.9947 -22.0154 26.3268 -22.0154 -22.4705 GPRESSAVG: 8412000 1.82679 -4.96076 26.299 -5.0574 26.012 -22.4376 26.2693 -22.1314 -22.3438 TIMING: 8412000 CPU: 21873.1, 0.00256764/step Wall: 21873.1, 0.00256764/step, 1.13262 hours remaining, 210.070312 MB of memory in use. ENERGY: 8412000 639.2104 1763.7588 1717.2757 105.1388 -212645.5196 18486.1044 0.0000 0.0000 34581.9432 -155352.0885 299.9125 -189934.0316 -155256.0748 299.4900 22.2067 56.0502 563114.9789 1.8539 1.8317 LDB: ============= START OF LOAD BALANCING ============== 21877.1 LDB: ============== END OF LOAD BALANCING =============== 21877.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21877.1 LDB: ============= START OF LOAD BALANCING ============== 21877.4 LDB: Largest compute 5841 load 0.024706 is 20.7% of average load 0.119152 LDB: Average compute 0.001341 is 1.1% of average load 0.119152 LDB: TIME 21877.4 LOAD: AVG 0.119152 MAX 0.166437 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.863 MB LDB: TIME 21877.4 LOAD: AVG 0.119152 MAX 0.166437 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: TIME 21877.4 LOAD: AVG 0.119152 MAX 0.166437 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21877.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21877.4 PRESSURE: 8413000 25.996 -20.7253 91.1646 -20.7264 -210.353 -109.395 91.1634 -109.396 -72.1703 GPRESSURE: 8413000 60.6903 -21.9598 31.6212 -52.137 -141.338 -135.787 151.376 -134.597 -69.338 PRESSAVG: 8413000 26.6044 -15.4623 1.06529 -15.4623 -36.1131 23.2705 1.06529 23.2704 12.8483 GPRESSAVG: 8413000 26.7469 -15.7941 0.862763 -15.5279 -35.9236 23.3052 0.848777 23.4281 12.6305 TIMING: 8413000 CPU: 21875.7, 0.00257694/step Wall: 21875.7, 0.00257694/step, 1.136 hours remaining, 210.070312 MB of memory in use. ENERGY: 8413000 599.6914 1795.4905 1720.8011 101.5116 -212618.6105 18317.4658 0.0000 0.0000 34312.5423 -155771.1078 297.5762 -190083.6501 -155685.0491 298.3852 -85.5092 -49.9953 562175.1052 1.1132 1.1513 PRESSURE: 8414000 52.7578 -170.745 -23.6756 -170.746 93.6812 -67.2319 -23.6761 -67.2324 -143.194 GPRESSURE: 8414000 75.8457 -143.466 47.6195 -227.488 93.4656 -28.1834 -78.9056 -111.555 -67.0683 PRESSAVG: 8414000 20.9838 6.75584 -9.67961 6.75584 -2.34154 15.3911 -9.6796 15.3911 0.0282113 GPRESSAVG: 8414000 21.0107 7.06954 -8.97605 6.62229 -2.60143 15.3824 -9.78241 15.7986 0.288417 TIMING: 8414000 CPU: 21878.3, 0.00256945/step Wall: 21878.3, 0.00256945/step, 1.13199 hours remaining, 210.070312 MB of memory in use. ENERGY: 8414000 606.1961 1788.4993 1728.2903 96.4896 -212777.9456 18417.6077 0.0000 0.0000 34343.6204 -155797.2422 297.8457 -190140.8626 -155708.2821 298.1294 1.0816 34.0810 561799.7971 6.2235 6.2326 PRESSURE: 8415000 97.1627 17.6553 52.8417 17.655 -138.922 -182.853 52.8426 -182.852 -89.7973 GPRESSURE: 8415000 90.1923 69.5728 64.9746 1.15292 -124.797 -156.577 38.6104 -192.011 0.0483634 PRESSAVG: 8415000 11.3609 21.24 -21.4148 21.24 -9.50105 -16.8271 -21.4148 -16.8271 -4.01784 GPRESSAVG: 8415000 11.6942 21.4749 -22.0111 21.5269 -9.93651 -16.4509 -21.1975 -17.3281 -3.89031 TIMING: 8415000 CPU: 21880.8, 0.00256322/step Wall: 21880.8, 0.00256322/step, 1.12853 hours remaining, 210.070312 MB of memory in use. ENERGY: 8415000 605.1094 1756.4317 1726.6969 116.2853 -212537.6905 18215.6660 0.0000 0.0000 34373.3745 -155744.1266 298.1037 -190117.5011 -155657.6230 298.4156 -43.8523 -11.5189 560648.9330 -0.7193 -0.7109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8415000 WRITING COORDINATES TO DCD FILE MD.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 69.8903 183.314 103.86 183.314 -274.897 -158.411 103.861 -158.411 17.9033 GPRESSURE: 8416000 94.5799 124.628 74.3829 203.482 -149.851 -194.049 47.1555 -157.406 -18.243 PRESSAVG: 8416000 28.227 -5.57573 35.9952 -5.57575 -9.46583 -37.0783 35.9952 -37.0783 -7.15345 GPRESSAVG: 8416000 27.9456 -5.91404 36.3957 -5.6119 -9.00293 -37.426 35.881 -36.9757 -7.24048 TIMING: 8416000 CPU: 21883.9, 0.00311705/step Wall: 21883.9, 0.00311705/step, 1.3715 hours remaining, 210.070312 MB of memory in use. ENERGY: 8416000 617.7540 1761.3356 1713.7686 105.1527 -212542.7772 18384.3538 0.0000 0.0000 34585.5284 -155374.8841 299.9436 -189960.4124 -155286.9881 299.0136 -62.3678 -24.5048 563163.4782 3.8692 3.9007 LDB: ============= START OF LOAD BALANCING ============== 21888 LDB: ============== END OF LOAD BALANCING =============== 21888 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21888 LDB: ============= START OF LOAD BALANCING ============== 21888.2 LDB: Largest compute 5829 load 0.025110 is 21.1% of average load 0.119160 LDB: Average compute 0.001347 is 1.1% of average load 0.119160 LDB: TIME 21888.2 LOAD: AVG 0.11916 MAX 0.167092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.379 MB LDB: TIME 21888.2 LOAD: AVG 0.11916 MAX 0.167092 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.582 MB LDB: TIME 21888.2 LOAD: AVG 0.11916 MAX 0.167092 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.582 MB LDB: ============== END OF LOAD BALANCING =============== 21888.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21888.2 PRESSURE: 8417000 192.02 81.2863 -100.365 81.2869 -35.1705 120.618 -100.366 120.617 40.1653 GPRESSURE: 8417000 196.981 37.5575 -121.468 108.344 64.6873 90.4362 -132.817 105.787 29.3364 PRESSAVG: 8417000 40.1821 -10.1779 -21.4855 -10.1779 -39.573 1.75697 -21.4855 1.75696 -4.2624 GPRESSAVG: 8417000 40.3865 -10.0644 -21.4023 -10.4665 -39.6404 2.09563 -21.5853 1.7978 -4.58093 TIMING: 8417000 CPU: 21886.5, 0.00258149/step Wall: 21886.5, 0.00258149/step, 1.13514 hours remaining, 210.585938 MB of memory in use. ENERGY: 8417000 591.2585 1825.0262 1722.3456 101.2153 -212307.8970 18461.7139 0.0000 0.0000 34528.4582 -155077.8795 299.4487 -189606.3376 -154979.5415 299.0264 65.6715 97.0015 563029.9451 -1.2178 -1.2783 PRESSURE: 8418000 -38.3298 61.8427 -120.529 61.8432 -235.4 137.396 -120.53 137.395 -316.686 GPRESSURE: 8418000 -36.8071 20.3398 -62.8664 41.1983 -153.39 170.827 -214.865 139.995 -304.936 PRESSAVG: 8418000 14.9193 -17.2038 -1.5977 -17.2037 -15.0806 12.9245 -1.59766 12.9245 -1.08617 GPRESSAVG: 8418000 14.89 -17.2757 -1.76233 -16.8142 -15.079 13.0728 -1.38956 12.8144 -0.731813 TIMING: 8418000 CPU: 21889.1, 0.00256524/step Wall: 21889.1, 0.00256524/step, 1.12728 hours remaining, 210.785156 MB of memory in use. ENERGY: 8418000 598.6755 1778.9248 1708.6978 90.3324 -211457.2056 17736.1198 0.0000 0.0000 34776.2887 -154768.1665 301.5980 -189544.4552 -154679.5557 300.1742 -196.8053 -165.0446 562817.9023 -0.4158 -0.3070 PRESSURE: 8419000 41.8948 38.2742 17.7178 38.2737 -116.597 -1.26763 17.7179 -1.2673 52.6336 GPRESSURE: 8419000 106.252 67.7709 42.1312 37.1578 -67.4197 -15.0378 52.1796 -32.0885 39.5247 PRESSAVG: 8419000 8.63846 -43.5882 -14.1557 -43.5882 0.998208 52.11 -14.1557 52.11 5.04325 GPRESSAVG: 8419000 8.53517 -43.7846 -14.2148 -43.2268 1.16875 51.8129 -13.9853 52.5235 4.79167 TIMING: 8419000 CPU: 21891.7, 0.00256555/step Wall: 21891.7, 0.00256555/step, 1.1267 hours remaining, 210.785156 MB of memory in use. ENERGY: 8419000 612.7677 1701.4306 1738.4000 104.4320 -211974.6646 18213.2059 0.0000 0.0000 34426.7496 -155177.6788 298.5666 -189604.4284 -155088.3244 299.8765 -7.3562 26.1191 562828.5522 4.8933 4.8319 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 8420000 -6.39158 -46.577 -243.529 -46.5791 -287.111 -70.3367 -243.529 -70.3379 -242.624 GPRESSURE: 8420000 -22.6533 -74.1706 -181.599 -43.6419 -220.946 -18.3177 -213.32 -179.686 -182.645 PRESSAVG: 8420000 12.2445 1.26105 15.491 1.26105 7.94631 -20.3596 15.491 -20.3596 -12.0251 GPRESSAVG: 8420000 12.3796 1.26824 16.0794 0.732025 7.84289 -20.4152 15.4469 -20.6602 -11.933 TIMING: 8420000 CPU: 21894.4, 0.00271488/step Wall: 21894.4, 0.00271488/step, 1.19153 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: 8420000 582.5827 1797.1653 1726.2738 105.6805 -211930.8174 18027.7343 0.0000 0.0000 34511.4365 -155179.9443 299.3011 -189691.3808 -155085.3875 299.8299 -178.7090 -142.0815 564133.9536 2.7219 2.7632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8420000 LDB: ============= START OF LOAD BALANCING ============== 21898.5 LDB: ============== END OF LOAD BALANCING =============== 21898.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21898.5 LDB: ============= START OF LOAD BALANCING ============== 21898.8 LDB: Largest compute 5829 load 0.023825 is 20.0% of average load 0.119105 LDB: Average compute 0.001342 is 1.1% of average load 0.119105 LDB: TIME 21898.8 LOAD: AVG 0.119105 MAX 0.166793 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 21898.8 LOAD: AVG 0.119105 MAX 0.166793 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: TIME 21898.8 LOAD: AVG 0.119105 MAX 0.166793 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: ============== END OF LOAD BALANCING =============== 21898.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21898.8 PRESSURE: 8421000 -44.7512 30.6604 56.9267 30.6602 -3.36626 45.6061 56.9267 45.6056 -172.583 GPRESSURE: 8421000 -23.5291 76.4022 76.5904 35.1155 51.26 -58.3594 73.0079 40.7924 -139.135 PRESSAVG: 8421000 15.8643 1.38546 -6.94689 1.38544 -18.8034 -17.0432 -6.94692 -17.0432 24.169 GPRESSAVG: 8421000 15.7474 1.66661 -7.35918 1.42658 -18.5683 -17.5477 -6.6988 -16.6696 23.9634 TIMING: 8421000 CPU: 21897, 0.00267286/step Wall: 21897, 0.00267286/step, 1.17235 hours remaining, 212.066406 MB of memory in use. ENERGY: 8421000 636.8669 1810.5484 1727.8701 111.4845 -212469.7897 18254.9622 0.0000 0.0000 34600.3755 -155327.6821 300.0724 -189928.0576 -155238.0995 299.5826 -73.5667 -37.1347 561285.9485 7.0766 7.0475 PRESSURE: 8422000 47.9748 -212.55 -191.81 -212.55 -98.7987 -84.6089 -191.81 -84.608 -119.873 GPRESSURE: 8422000 103.474 -282.585 -178.852 -160.663 -91.853 -52.1278 -118.502 -3.1645 -89.4054 PRESSAVG: 8422000 -13.6334 -2.68098 -15.2324 -2.68097 24.0451 -0.58037 -15.2324 -0.580334 -11.8192 GPRESSAVG: 8422000 -13.7318 -2.56843 -15.1966 -2.66348 24.1299 -0.378621 -15.4543 -0.84079 -11.7829 TIMING: 8422000 CPU: 21899.6, 0.00256577/step Wall: 21899.6, 0.00256577/step, 1.12466 hours remaining, 212.269531 MB of memory in use. ENERGY: 8422000 576.2722 1753.1318 1725.3643 122.2734 -212211.5854 18067.3324 0.0000 0.0000 34643.7539 -155323.4575 300.4486 -189967.2114 -155228.3200 298.7619 -56.8989 -25.9282 562307.8646 -0.4692 -0.4616 PRESSURE: 8423000 -155.017 22.6037 -130.589 22.6034 -252.028 84.8639 -130.589 84.8644 18.82 GPRESSURE: 8423000 -131.026 69.1991 -150.698 -14.4091 -155.087 107.326 -188.012 62.6264 -0.957607 PRESSAVG: 8423000 -16.3342 -29.9472 -2.45931 -29.9473 11.1452 19.502 -2.45929 19.502 14.5217 GPRESSAVG: 8423000 -16.598 -29.9774 -2.30102 -30.1062 11.1139 19.7391 -2.4826 19.5351 14.7311 TIMING: 8423000 CPU: 21902.2, 0.00255905/step Wall: 21902.2, 0.00255905/step, 1.121 hours remaining, 212.269531 MB of memory in use. ENERGY: 8423000 593.8005 1819.5555 1719.3503 107.5149 -212151.2273 18154.3623 0.0000 0.0000 34564.6982 -155191.9457 299.7630 -189756.6439 -155093.7247 299.3818 -129.4084 -95.6901 563928.0219 3.1109 3.0823 PRESSURE: 8424000 -112.184 -162.696 117.315 -162.694 196.465 -56.5232 117.315 -56.523 -21.4483 GPRESSURE: 8424000 -81.7645 -71.455 150.676 -207.837 194.279 -80.6493 157.96 38.2008 36.4943 PRESSAVG: 8424000 -1.68083 -21.1727 20.251 -21.1726 -8.77267 1.1198 20.251 1.11982 2.0408 GPRESSAVG: 8424000 -1.54319 -21.5064 19.6663 -20.9828 -8.99181 1.10943 20.896 1.05081 1.98617 TIMING: 8424000 CPU: 21904.7, 0.00256578/step Wall: 21904.7, 0.00256578/step, 1.12324 hours remaining, 212.269531 MB of memory in use. ENERGY: 8424000 625.5431 1796.1545 1696.9736 91.9404 -212507.3293 18254.0518 0.0000 0.0000 34231.9615 -155810.7044 296.8773 -190042.6659 -155717.0805 298.9956 20.9442 49.6698 561899.4301 -2.8042 -2.8496 LDB: ============= START OF LOAD BALANCING ============== 21908.8 LDB: ============== END OF LOAD BALANCING =============== 21908.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21908.8 LDB: ============= START OF LOAD BALANCING ============== 21909 LDB: Largest compute 5829 load 0.024788 is 20.8% of average load 0.119150 LDB: Average compute 0.001343 is 1.1% of average load 0.119150 LDB: TIME 21909 LOAD: AVG 0.11915 MAX 0.166593 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 21909 LOAD: AVG 0.11915 MAX 0.166593 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 21909 LOAD: AVG 0.11915 MAX 0.166593 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21909 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21909 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8425000 WRITING COORDINATES TO RESTART FILE AT STEP 8425000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8425000 59.9969 1.24569 142.846 1.24582 -45.4787 -19.9461 142.847 -19.945 -165.073 GPRESSURE: 8425000 71.882 -75.9066 198.246 23.6834 17.8695 31.8429 130.589 -7.67443 -131.31 PRESSAVG: 8425000 -20.2071 8.37576 34.6601 8.37581 36.5499 -21.1415 34.6601 -21.1415 -30.6991 GPRESSAVG: 8425000 -19.9176 8.89595 35.182 7.64349 36.5747 -21.6318 34.5405 -20.8921 -31.059 TIMING: 8425000 CPU: 21907.4, 0.00264957/step Wall: 21907.4, 0.00264957/step, 1.15919 hours remaining, 210.785156 MB of memory in use. ENERGY: 8425000 595.5363 1739.7014 1764.6262 92.7455 -212040.7357 18156.2049 0.0000 0.0000 34362.3037 -155329.6177 298.0077 -189691.9214 -155236.4965 298.7219 -50.1850 -13.8529 561547.6416 -4.7854 -4.8006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8425000 WRITING VELOCITIES TO RESTART FILE AT STEP 8425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8426000 169.391 -53.4794 56.9282 -53.4796 -64.8641 83.8547 56.9282 83.8544 -180.67 GPRESSURE: 8426000 178.793 -75.0262 94.1329 13.1047 2.16015 152.362 116.655 95.6616 -163.451 PRESSAVG: 8426000 1.11332 4.69134 -20.1411 4.69134 -4.40476 -26.4214 -20.1411 -26.4214 -8.51332 GPRESSAVG: 8426000 0.773017 4.26448 -20.204 5.35413 -4.42274 -26.5668 -20.3981 -26.3771 -8.19627 TIMING: 8426000 CPU: 21910, 0.0025747/step Wall: 21910, 0.0025747/step, 1.12571 hours remaining, 210.785156 MB of memory in use. ENERGY: 8426000 595.7360 1783.6537 1710.2336 101.0498 -212368.5899 18244.1191 0.0000 0.0000 34360.3171 -155573.4806 297.9905 -189933.7977 -155475.6150 299.3826 -25.3809 5.8341 563642.1308 -3.9349 -3.9487 PRESSURE: 8427000 21.0346 5.71857 -155.379 5.71843 22.0012 -53.6189 -155.38 -53.6197 0.202795 GPRESSURE: 8427000 90.7292 57.3646 -133.322 -11.3454 34.0509 -60.8271 -194.761 -33.0217 12.3628 PRESSAVG: 8427000 -20.7232 3.71082 -32.9745 3.71078 13.1291 -6.48788 -32.9745 -6.4879 1.83623 GPRESSAVG: 8427000 -20.6221 3.88534 -32.9734 3.47452 13.1691 -6.3052 -32.992 -6.8663 1.79466 TIMING: 8427000 CPU: 21912.5, 0.00256145/step Wall: 21912.5, 0.00256145/step, 1.11921 hours remaining, 210.785156 MB of memory in use. ENERGY: 8427000 604.6882 1763.5046 1744.9481 104.0644 -212108.6766 18037.9228 0.0000 0.0000 34557.1022 -155296.4462 299.6971 -189853.5485 -155204.2233 298.8649 14.4129 45.7143 559981.5001 -1.9193 -1.8861 PRESSURE: 8428000 123.624 117.927 58.0873 117.926 -2.62889 -23.836 58.0868 -23.8364 146.179 GPRESSURE: 8428000 74.0478 128.959 -51.9396 106.454 124.905 -21.0278 87.7528 -13.5996 175.204 PRESSAVG: 8428000 -16.8453 9.8679 -14.7532 9.86789 33.3403 -13.5174 -14.7533 -13.5175 -4.86186 GPRESSAVG: 8428000 -16.8271 9.83075 -15.068 9.48431 33.3931 -13.4819 -14.6126 -13.7861 -4.74138 TIMING: 8428000 CPU: 21915.1, 0.00256959/step Wall: 21915.1, 0.00256959/step, 1.12206 hours remaining, 210.785156 MB of memory in use. ENERGY: 8428000 596.3968 1770.0927 1734.3075 106.6851 -212852.9416 18517.8916 0.0000 0.0000 34634.3825 -155493.1854 300.3673 -190127.5679 -155401.8105 298.6841 89.0579 124.7190 561628.3273 3.8777 3.9416 LDB: ============= START OF LOAD BALANCING ============== 21919.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21919.1 LDB: =============== DONE WITH MIGRATION ================ 21919.1 LDB: ============= START OF LOAD BALANCING ============== 21919.4 LDB: Largest compute 5829 load 0.025332 is 21.3% of average load 0.119187 LDB: Average compute 0.001338 is 1.1% of average load 0.119187 LDB: TIME 21919.4 LOAD: AVG 0.119187 MAX 0.164746 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.836 MB LDB: TIME 21919.4 LOAD: AVG 0.119187 MAX 0.164746 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.836 MB LDB: TIME 21919.4 LOAD: AVG 0.119187 MAX 0.164746 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21919.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21919.4 PRESSURE: 8429000 -153.274 -54.6369 -87.1709 -54.6378 -162.89 -17.8991 -87.1712 -17.8986 225.883 GPRESSURE: 8429000 -130.757 -35.2098 -118.43 -58.5147 -156.413 -80.2515 -116.044 41.8629 297.824 PRESSAVG: 8429000 -3.60665 15.7402 -24.6989 15.7403 10.2148 12.0046 -24.699 12.0046 4.78527 GPRESSAVG: 8429000 -3.76481 15.967 -24.5353 15.8565 10.158 11.9859 -24.6984 12.3656 4.84066 TIMING: 8429000 CPU: 21917.7, 0.0025778/step Wall: 21917.7, 0.0025778/step, 1.12492 hours remaining, 210.382812 MB of memory in use. ENERGY: 8429000 606.1849 1718.3108 1722.8120 90.8781 -212438.8705 18259.5854 0.0000 0.0000 34448.4470 -155592.6522 298.7548 -190041.0992 -155493.8312 298.6261 -30.0937 3.5513 561528.0120 3.7978 3.7446 PRESSURE: 8430000 -279.649 47.2812 -48.8253 47.2807 -30.492 -73.3763 -48.8242 -73.376 244.621 GPRESSURE: 8430000 -272.202 75.3561 17.4443 54.4915 44.8426 -83.0329 30.3773 -43.6183 260.067 PRESSAVG: 8430000 -15.0207 6.3579 -8.73188 6.35791 6.41422 -11.4077 -8.73191 -11.4078 19.2717 GPRESSAVG: 8430000 -15.2458 5.92289 -8.45466 6.61439 6.58496 -11.4775 -8.69429 -11.3375 19.1472 TIMING: 8430000 CPU: 21920.2, 0.00256521/step Wall: 21920.2, 0.00256521/step, 1.11872 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: 8430000 559.0298 1775.8326 1740.3483 100.7478 -212719.2569 18362.8563 0.0000 0.0000 34429.2539 -155751.1883 298.5883 -190180.4421 -155653.4138 298.0345 -21.8399 10.9024 561186.0000 3.5551 3.4954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8430000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8430000 WRITING COORDINATES TO RESTART FILE AT STEP 8430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8431000 142.069 -148.414 77.8485 -148.412 20.9943 91.3024 77.8485 91.3022 -136.39 GPRESSURE: 8431000 120.089 -149.86 114.945 -185.524 94.9934 57.9782 49.1579 73.4447 -77.9103 PRESSAVG: 8431000 -58.8809 6.15731 7.16154 6.15732 13.1806 -6.3694 7.16159 -6.3695 45.1239 GPRESSAVG: 8431000 -58.9017 6.15422 6.89408 6.58187 13.1509 -6.45894 6.95822 -6.29042 45.2322 TIMING: 8431000 CPU: 21922.8, 0.00258289/step Wall: 21922.8, 0.00258289/step, 1.12571 hours remaining, 210.382812 MB of memory in use. ENERGY: 8431000 584.6578 1796.3442 1711.1777 86.5826 -212658.0416 18314.5839 0.0000 0.0000 34380.8330 -155783.8625 298.1684 -190164.6955 -155692.7139 297.9892 8.8911 45.7240 560836.9670 -0.1921 -0.1728 PRESSURE: 8432000 -272.468 64.9438 -28.0606 64.9439 -102.529 -171.26 -28.0604 -171.261 59.9909 GPRESSURE: 8432000 -229.687 63.8823 -40.2933 20.8526 -77.8874 -131.029 32.3136 -195.259 105.526 PRESSAVG: 8432000 -4.68454 -4.93853 -4.0741 -4.93855 6.6631 6.68112 -4.07411 6.68112 -5.53729 GPRESSAVG: 8432000 -4.47116 -4.70149 -4.4 -5.31547 6.34981 6.7345 -3.78885 6.49532 -5.69612 TIMING: 8432000 CPU: 21925.4, 0.00256581/step Wall: 21925.4, 0.00256581/step, 1.11755 hours remaining, 210.382812 MB of memory in use. ENERGY: 8432000 571.7774 1750.6458 1726.5719 100.4280 -211990.3358 18202.0157 0.0000 0.0000 34198.9241 -155439.9730 296.5908 -189638.8971 -155345.2998 298.5848 -105.0019 -67.3495 562527.6252 -1.1862 -1.2725 LDB: ============= START OF LOAD BALANCING ============== 21929.4 LDB: ============== END OF LOAD BALANCING =============== 21929.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21929.4 LDB: ============= START OF LOAD BALANCING ============== 21929.7 LDB: Largest compute 5829 load 0.025412 is 21.3% of average load 0.119171 LDB: Average compute 0.001339 is 1.1% of average load 0.119171 LDB: TIME 21929.7 LOAD: AVG 0.119171 MAX 0.166289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.668 MB LDB: TIME 21929.7 LOAD: AVG 0.119171 MAX 0.166289 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: TIME 21929.7 LOAD: AVG 0.119171 MAX 0.166289 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21929.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21929.7 PRESSURE: 8433000 -44.3996 -40.168 46.5868 -40.1681 232.89 125.376 46.5879 125.376 246.48 GPRESSURE: 8433000 34.1377 14.5241 47.6213 -33.5363 231.491 181.235 -22.7249 135.954 264.948 PRESSAVG: 8433000 -12.3554 22.8605 -0.422067 22.8605 16.2947 -2.9271 -0.422008 -2.92712 17.2284 GPRESSAVG: 8433000 -12.2698 22.9268 -0.310724 22.8051 16.2502 -2.70569 -0.281138 -3.25636 17.0488 TIMING: 8433000 CPU: 21928, 0.00258216/step Wall: 21928, 0.00258216/step, 1.12396 hours remaining, 213.144531 MB of memory in use. ENERGY: 8433000 612.3755 1787.0464 1721.3635 94.4419 -213021.0971 18467.0875 0.0000 0.0000 34432.7417 -155906.0405 298.6186 -190338.7822 -155813.4877 298.4179 144.9902 176.8591 559785.2941 7.0559 7.0097 PRESSURE: 8434000 146.866 -59.405 114.976 -59.4055 -179.623 116.793 114.977 116.793 -223.314 GPRESSURE: 8434000 166.949 -17.0401 63.8773 -135.855 -159.557 83.2081 120.835 109.817 -179.896 PRESSAVG: 8434000 -4.16911 9.86305 25.8725 9.86303 22.3897 15.1466 25.8725 15.1466 -2.4933 GPRESSAVG: 8434000 -4.41207 9.89393 25.7841 9.86348 22.6157 14.7552 25.7581 15.7058 -2.73691 TIMING: 8434000 CPU: 21930.5, 0.0025623/step Wall: 21930.5, 0.0025623/step, 1.1146 hours remaining, 213.214844 MB of memory in use. ENERGY: 8434000 649.5007 1733.4723 1714.1255 97.9851 -212569.2509 18380.8691 0.0000 0.0000 34464.4502 -155528.8481 298.8936 -189993.2983 -155440.9741 298.0404 -85.3569 -57.5013 561550.1773 5.2424 5.1556 PRESSURE: 8435000 -61.1859 5.33595 77.3447 5.33639 -250.72 43.2473 77.3447 43.2474 -129.708 GPRESSURE: 8435000 -53.1286 -23.6727 134.152 -9.63948 -203.265 111.611 71.3795 -26.019 -87.7705 PRESSAVG: 8435000 8.22603 11.3801 22.9943 11.3801 -15.7423 -0.542699 22.9943 -0.542681 16.7487 GPRESSAVG: 8435000 8.26155 11.0164 22.8973 11.5187 -16.0522 -0.478851 23.1104 -0.438952 16.9322 TIMING: 8435000 CPU: 21933.1, 0.00256598/step Wall: 21933.1, 0.00256598/step, 1.11549 hours remaining, 213.214844 MB of memory in use. ENERGY: 8435000 586.6239 1770.6319 1729.6466 95.0784 -212129.9471 17883.6522 0.0000 0.0000 34712.7451 -155351.5689 301.0469 -190064.3140 -155261.2468 298.7679 -147.2046 -114.7212 560856.4289 3.0775 3.0472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8435000 WRITING COORDINATES TO DCD FILE MD.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 104.87 -42.1646 55.3655 -42.1641 -394.636 -60.2534 55.3661 -60.2533 -91.9792 GPRESSURE: 8436000 118.485 44.3644 85.7851 -77.5218 -298.198 -120.325 92.1673 -48.4539 -100.188 PRESSAVG: 8436000 -25.0157 -3.73866 1.18366 -3.73868 37.6423 34.3362 1.18367 34.3363 -21.0019 GPRESSAVG: 8436000 -24.9516 -3.66683 1.13578 -3.45746 37.608 34.7056 1.0939 34.2216 -20.9671 TIMING: 8436000 CPU: 21935.7, 0.00258057/step Wall: 21935.7, 0.00258057/step, 1.12111 hours remaining, 213.214844 MB of memory in use. ENERGY: 8436000 606.4180 1805.8105 1743.5879 95.1568 -211980.9721 18131.7780 0.0000 0.0000 34235.7269 -155362.4940 296.9100 -189598.2209 -155273.2743 299.2350 -127.2485 -93.3003 562458.0736 -2.7918 -2.7703 LDB: ============= START OF LOAD BALANCING ============== 21939.7 LDB: ============== END OF LOAD BALANCING =============== 21939.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21939.7 LDB: ============= START OF LOAD BALANCING ============== 21940 LDB: Largest compute 5829 load 0.025272 is 21.2% of average load 0.119195 LDB: Average compute 0.001333 is 1.1% of average load 0.119195 LDB: TIME 21940 LOAD: AVG 0.119195 MAX 0.166371 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.41 MB LDB: TIME 21940 LOAD: AVG 0.119195 MAX 0.166371 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 21940 LOAD: AVG 0.119195 MAX 0.166371 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21940 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21940 PRESSURE: 8437000 61.3189 -62.5881 -101.996 -62.5877 -199.302 147.28 -101.997 147.279 -25.0802 GPRESSURE: 8437000 63.6129 -153.021 -21.6097 4.64694 -159.801 157.33 -48.0795 105.56 32.1842 PRESSAVG: 8437000 -37.3056 8.31187 -11.5178 8.31185 12.0867 29.0079 -11.5177 29.0079 16.2842 GPRESSAVG: 8437000 -37.205 8.4463 -11.1822 8.09219 12.221 28.93 -11.6544 29.0653 16.2313 TIMING: 8437000 CPU: 21938.2, 0.00258031/step Wall: 21938.2, 0.00258031/step, 1.12028 hours remaining, 211.921875 MB of memory in use. ENERGY: 8437000 612.0146 1798.9758 1726.8231 102.3829 -212624.9842 18286.7895 0.0000 0.0000 34627.0094 -155470.9889 300.3034 -190097.9983 -155374.9759 298.8644 -54.3544 -21.3346 560890.7821 -2.9783 -2.9176 PRESSURE: 8438000 -103.223 27.055 -125.033 27.0552 187.02 -30.7421 -125.034 -30.7425 -7.64266 GPRESSURE: 8438000 -102.725 61.1157 -167.255 -48.2555 229.191 -120.685 -81.6773 -116.613 58.955 PRESSAVG: 8438000 -0.841558 -18.1692 -4.71472 -18.1692 12.8579 -21.0444 -4.71475 -21.0444 -2.48564 GPRESSAVG: 8438000 -0.955504 -18.1083 -4.68062 -18.7349 12.861 -21.1369 -4.52982 -20.9308 -2.63846 TIMING: 8438000 CPU: 21940.8, 0.00256243/step Wall: 21940.8, 0.00256243/step, 1.11181 hours remaining, 212.121094 MB of memory in use. ENERGY: 8438000 604.6676 1781.7380 1731.0333 102.8168 -212150.8996 18200.1028 0.0000 0.0000 34405.4851 -155325.0559 298.3822 -189730.5410 -155231.3976 299.0695 25.3847 61.8069 561251.3385 3.1769 3.0890 PRESSURE: 8439000 -138.041 -55.4375 -138 -55.4381 -70.0646 -48.8034 -138 -48.8039 -157.049 GPRESSURE: 8439000 -90.5466 -48.2292 -88.6344 -82.3193 -94.642 -93.6866 -58.4335 -53.7262 -87.611 PRESSAVG: 8439000 -53.6249 -0.265536 -20.5976 -0.26553 -11.9595 14.808 -20.5976 14.808 53.4908 GPRESSAVG: 8439000 -53.6447 -0.145323 -20.3715 -0.0712158 -12.0686 14.9802 -20.6682 14.6923 53.5629 TIMING: 8439000 CPU: 21943.4, 0.00256179/step Wall: 21943.4, 0.00256179/step, 1.11082 hours remaining, 212.121094 MB of memory in use. ENERGY: 8439000 600.3095 1771.7860 1764.1722 95.3947 -212467.4423 18154.3171 0.0000 0.0000 34660.0650 -155421.3979 300.5901 -190081.4629 -155327.1528 299.2728 -121.7181 -90.9332 561683.3220 -4.0312 -4.0501 PRESSURE: 8440000 -83.8295 -3.7891 35.629 -3.78891 -1.50913 65.0067 35.6286 65.0071 204.274 GPRESSURE: 8440000 -105.651 18.6808 31.4848 -10.637 59.9539 157.197 27.0437 -33.9992 261.275 PRESSAVG: 8440000 19.8356 -9.14823 -7.44122 -9.14827 2.78356 4.76786 -7.44118 4.76788 -1.3659 GPRESSAVG: 8440000 19.7155 -9.2779 -7.97299 -9.04811 2.99772 4.95241 -7.42 4.67073 -1.48761 TIMING: 8440000 CPU: 21945.9, 0.00257382/step Wall: 21945.9, 0.00257382/step, 1.11532 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: 8440000 613.5961 1802.0523 1718.4764 95.6481 -212901.4436 18395.7455 0.0000 0.0000 34598.1343 -155677.7909 300.0530 -190275.9253 -155585.1726 298.9810 39.6451 71.8592 561420.6578 7.0844 7.0752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8440000 WRITING COORDINATES TO DCD FILE MD.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 ============== 21950.1 LDB: ============== END OF LOAD BALANCING =============== 21950.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21950.1 LDB: ============= START OF LOAD BALANCING ============== 21950.3 LDB: Largest compute 5829 load 0.024687 is 20.7% of average load 0.119192 LDB: Average compute 0.001332 is 1.1% of average load 0.119192 LDB: TIME 21950.3 LOAD: AVG 0.119192 MAX 0.166647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.316 MB LDB: TIME 21950.3 LOAD: AVG 0.119192 MAX 0.166647 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.316 MB LDB: TIME 21950.3 LOAD: AVG 0.119192 MAX 0.166647 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.316 MB LDB: ============== END OF LOAD BALANCING =============== 21950.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21950.3 PRESSURE: 8441000 -13.4093 10.0197 -1.82193 10.0205 -55.129 -50.4148 -1.82241 -50.4141 111.554 GPRESSURE: 8441000 -4.20616 46.1987 49.1796 -8.25153 30.3281 -94.8826 14.3068 -44.5476 133.151 PRESSAVG: 8441000 40.1843 2.20422 2.9892 2.20426 5.24244 0.434791 2.98923 0.434752 -17.184 GPRESSAVG: 8441000 40.3314 2.65001 2.90387 2.2531 5.05095 -0.0650853 2.93175 0.707782 -17.0388 TIMING: 8441000 CPU: 21948.6, 0.00267246/step Wall: 21948.6, 0.00267246/step, 1.15732 hours remaining, 210.785156 MB of memory in use. ENERGY: 8441000 577.0973 1768.0647 1713.3234 96.5423 -212197.6295 18251.7396 0.0000 0.0000 34427.4450 -155363.4172 298.5727 -189790.8622 -155268.3898 299.0318 14.3385 53.0909 560908.7388 9.4143 9.4478 PRESSURE: 8442000 -45.8513 -53.0693 -121.591 -53.0688 -298.074 -157.997 -121.59 -157.999 -183.355 GPRESSURE: 8442000 -57.4204 -37.9585 -137.297 -110.272 -213.389 -100.149 -124.95 -98.9033 -158.209 PRESSAVG: 8442000 21.1873 31.3715 -43.1667 31.3715 -2.80825 -28.2782 -43.1667 -28.2781 -33.6407 GPRESSAVG: 8442000 21.2606 31.1144 -43.0873 31.6021 -2.79336 -27.9087 -43.2424 -28.6087 -33.5058 TIMING: 8442000 CPU: 21951.2, 0.00256792/step Wall: 21951.2, 0.00256792/step, 1.11134 hours remaining, 210.988281 MB of memory in use. ENERGY: 8442000 600.7726 1759.2190 1722.6166 96.3905 -212266.0399 18204.8003 0.0000 0.0000 34219.1565 -155663.0844 296.7663 -189882.2409 -155572.4233 298.8274 -175.7599 -143.0060 561196.8302 -5.0872 -5.0129 PRESSURE: 8443000 -195.287 -173.424 113.432 -173.424 -184.002 -44.6249 113.43 -44.6229 134.614 GPRESSURE: 8443000 -196.189 -194.412 75.9056 -153.507 -138.129 -25.4279 69.9167 -52.144 186.903 PRESSAVG: 8443000 -6.13438 -12.4047 -8.80432 -12.4046 5.12237 -28.1054 -8.80435 -28.1054 17.9754 GPRESSAVG: 8443000 -6.22509 -12.335 -8.79225 -12.5211 5.02712 -27.9013 -8.8086 -27.9639 18.0052 TIMING: 8443000 CPU: 21953.8, 0.00256736/step Wall: 21953.8, 0.00256736/step, 1.11038 hours remaining, 210.988281 MB of memory in use. ENERGY: 8443000 583.5335 1778.8712 1729.3005 99.9624 -212235.2625 18147.8290 0.0000 0.0000 34486.9222 -155408.8436 299.0885 -189895.7658 -155318.7213 298.3158 -81.5583 -49.1383 561867.9486 5.6545 5.6024 PRESSURE: 8444000 142.629 -109.502 -179.611 -109.503 243.619 -34.8484 -179.611 -34.8486 -83.4301 GPRESSURE: 8444000 186.703 -62.3096 -153.873 -161.894 249.509 -34.0593 -147.704 -76.1 -40.4524 PRESSAVG: 8444000 53.9154 -11.2179 17.9502 -11.2179 -23.33 -16.5575 17.9503 -16.5575 -19.9792 GPRESSAVG: 8444000 54.054 -11.4309 17.9841 -11.1588 -23.395 -16.9276 17.6887 -16.5917 -20.1781 TIMING: 8444000 CPU: 21956.3, 0.00256908/step Wall: 21956.3, 0.00256908/step, 1.11041 hours remaining, 210.988281 MB of memory in use. ENERGY: 8444000 593.6674 1811.7396 1734.2883 110.8627 -212626.9447 18553.2658 0.0000 0.0000 34456.8858 -155366.2351 298.8280 -189823.1209 -155277.4799 299.5490 100.9391 131.9196 562031.1860 3.5354 3.4936 LDB: ============= START OF LOAD BALANCING ============== 21960.4 LDB: ============== END OF LOAD BALANCING =============== 21960.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21960.4 LDB: ============= START OF LOAD BALANCING ============== 21960.6 LDB: Largest compute 5829 load 0.026032 is 21.8% of average load 0.119299 LDB: Average compute 0.001328 is 1.1% of average load 0.119299 LDB: TIME 21960.6 LOAD: AVG 0.119299 MAX 0.165047 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.328 MB LDB: TIME 21960.6 LOAD: AVG 0.119299 MAX 0.165047 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 21960.6 LOAD: AVG 0.119299 MAX 0.165047 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21960.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21960.6 PRESSURE: 8445000 63.114 -148.259 63.0496 -148.258 -247.013 60.5766 63.0495 60.5787 0.951461 GPRESSURE: 8445000 76.411 -141.675 18.7085 -181.142 -177.585 71.9227 74.3362 39.4334 28.9942 PRESSAVG: 8445000 30.9546 -12.5264 -5.7617 -12.5264 -23.0622 -23.3499 -5.7617 -23.3498 0.957384 GPRESSAVG: 8445000 31.1894 -12.1729 -6.1652 -12.8045 -23.0369 -23.3065 -5.47693 -23.4725 0.988915 TIMING: 8445000 CPU: 21958.9, 0.00258027/step Wall: 21958.9, 0.00258027/step, 1.11453 hours remaining, 211.097656 MB of memory in use. ENERGY: 8445000 592.0361 1774.6833 1740.1301 105.1970 -212110.6054 18240.8294 0.0000 0.0000 34716.2008 -154941.5285 301.0769 -189657.7294 -154849.0226 300.2768 -60.9825 -24.0600 564743.1778 2.9499 3.0471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8445000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8445000 WRITING COORDINATES TO RESTART FILE AT STEP 8445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8446000 -73.3933 81.6614 -92.1614 81.6616 -2.99097 -51.6597 -92.1617 -51.6606 -124.132 GPRESSURE: 8446000 -12.2997 99.1407 -131.299 115.885 -4.74738 -57.8694 -112.843 -11.1014 -77.8426 PRESSAVG: 8446000 2.14045 -3.39242 4.6934 -3.39246 -17.6572 -6.13452 4.6934 -6.13452 0.864535 GPRESSAVG: 8446000 2.08548 -3.43857 4.72255 -3.21111 -17.5949 -6.50122 4.50433 -6.02418 0.959426 TIMING: 8446000 CPU: 21961.5, 0.00257259/step Wall: 21961.5, 0.00257259/step, 1.1105 hours remaining, 211.296875 MB of memory in use. ENERGY: 8446000 610.4707 1776.9321 1755.5720 116.9197 -211734.7292 17991.5085 0.0000 0.0000 34603.1782 -154880.1479 300.0967 -189483.3261 -154783.1454 300.4447 -66.8389 -31.6299 563335.1737 -4.8841 -4.8500 PRESSURE: 8447000 -85.1238 -6.92633 232.757 -6.92528 -54.1267 -28.5889 232.757 -28.5885 -16.4675 GPRESSURE: 8447000 -76.0355 10.2093 227.898 -2.25361 -77.5469 -59.1025 220.025 -18.3559 87.725 PRESSAVG: 8447000 4.3027 24.4417 9.52102 24.4417 -10.7655 2.31566 9.52099 2.31569 5.78944 GPRESSAVG: 8447000 4.35264 24.4024 8.90372 24.0719 -10.8985 2.74197 10.0751 2.25146 5.91284 TIMING: 8447000 CPU: 21964, 0.00256041/step Wall: 21964, 0.00256041/step, 1.10453 hours remaining, 211.296875 MB of memory in use. ENERGY: 8447000 618.2914 1743.5561 1740.8929 107.2909 -212112.6420 18218.3221 0.0000 0.0000 34525.5285 -155158.7602 299.4233 -189684.2886 -155062.7426 299.8525 -51.9060 -21.9525 563610.2950 -0.2245 -0.2110 PRESSURE: 8448000 181.814 6.81128 38.5193 6.81185 -252.822 25.5758 38.5187 25.5755 -148.093 GPRESSURE: 8448000 214.908 46.1277 67.8234 -73.1741 -227.365 38.7803 21.7835 84.5926 -110.776 PRESSAVG: 8448000 3.64875 6.63 -12.7074 6.62997 -19.5137 12.5942 -12.7074 12.5942 10.5179 GPRESSAVG: 8448000 3.48879 6.07012 -12.491 6.922 -19.3775 13.4378 -12.8989 12.4526 10.7199 TIMING: 8448000 CPU: 21966.6, 0.00256194/step Wall: 21966.6, 0.00256194/step, 1.10448 hours remaining, 211.296875 MB of memory in use. ENERGY: 8448000 585.6252 1783.1751 1726.1715 101.2613 -211888.7587 18022.5989 0.0000 0.0000 34561.6748 -155108.2518 299.7368 -189669.9267 -155011.3366 300.1555 -73.0338 -41.0777 562510.1453 -1.7823 -1.7229 LDB: ============= START OF LOAD BALANCING ============== 21970.6 LDB: ============== END OF LOAD BALANCING =============== 21970.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21970.6 LDB: ============= START OF LOAD BALANCING ============== 21970.9 LDB: Largest compute 5829 load 0.025810 is 21.7% of average load 0.119209 LDB: Average compute 0.001337 is 1.1% of average load 0.119209 LDB: TIME 21970.9 LOAD: AVG 0.119209 MAX 0.163403 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.324 MB LDB: TIME 21970.9 LOAD: AVG 0.119209 MAX 0.163403 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.383 MB LDB: TIME 21970.9 LOAD: AVG 0.119209 MAX 0.163403 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21970.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21970.9 PRESSURE: 8449000 -249.725 108.131 -26.6937 108.132 -10.0143 29.6181 -26.6954 29.6197 -111.72 GPRESSURE: 8449000 -190.937 82.7537 -67.8684 111.301 59.5869 -30.0861 7.74861 20.3422 -141.041 PRESSAVG: 8449000 2.27608 -0.421142 -29.5751 -0.421108 11.3402 8.66346 -29.5752 8.66345 -6.88795 GPRESSAVG: 8449000 2.48868 -0.643573 -29.1498 -0.679221 11.4931 7.56507 -29.6273 9.02877 -7.05613 TIMING: 8449000 CPU: 21969.2, 0.00257474/step Wall: 21969.2, 0.00257474/step, 1.10928 hours remaining, 211.808594 MB of memory in use. ENERGY: 8449000 613.0505 1739.9643 1730.6019 112.5390 -212100.5908 18012.3319 0.0000 0.0000 34722.4135 -155169.6897 301.1308 -189892.1032 -155078.7583 299.1875 -123.8199 -90.7969 563611.8245 2.2428 2.3086 PRESSURE: 8450000 205.207 -14.9654 -63.0879 -14.9653 52.7843 -173.672 -63.0896 -173.672 6.61656 GPRESSURE: 8450000 260.182 40.9814 -92.0971 9.75965 63.9158 -134.933 19.9162 -174.317 35.2079 PRESSAVG: 8450000 9.87456 -8.61518 -12.736 -8.61518 -9.83594 18.0844 -12.736 18.0844 12.4349 GPRESSAVG: 8450000 9.93443 -8.21609 -12.9607 -8.81897 -9.99514 18.7118 -12.8584 17.9544 12.6588 TIMING: 8450000 CPU: 21971.7, 0.00256495/step Wall: 21971.7, 0.00256495/step, 1.10435 hours remaining, 211.808594 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: 8450000 629.4487 1833.9852 1722.4944 89.7664 -212708.0724 18542.1171 0.0000 0.0000 34829.8093 -155060.4514 302.0622 -189890.2607 -154970.4541 300.4996 88.2027 119.7686 560913.7237 4.1578 4.1994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8450000 WRITING COORDINATES TO DCD FILE MD.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 -76.2613 -157.383 -46.0205 -157.383 -80.0194 -96.5919 -46.0205 -96.5919 169.95 GPRESSURE: 8451000 -42.2653 -67.5169 -5.95132 -85.4392 -76.1185 -103.681 -78.7559 -91.2343 222.636 PRESSAVG: 8451000 6.61274 17.1472 -9.12981 17.1472 8.7071 22.5929 -9.12987 22.5929 -4.28227 GPRESSAVG: 8451000 6.89262 17.2617 -8.95313 17.4268 8.59815 22.666 -9.65963 22.5514 -4.08425 TIMING: 8451000 CPU: 21974.3, 0.0025816/step Wall: 21974.3, 0.0025816/step, 1.11081 hours remaining, 211.808594 MB of memory in use. ENERGY: 8451000 586.3832 1807.2299 1763.4945 106.7909 -212215.2621 18252.2163 0.0000 0.0000 34638.6032 -155060.5441 300.4039 -189699.1473 -154964.9373 300.4494 4.5566 34.7507 561867.9746 3.6792 3.8022 PRESSURE: 8452000 207.584 -33.1647 59.0076 -33.1652 162.048 112.858 59.0073 112.858 -91.9834 GPRESSURE: 8452000 178.427 -44.1015 53.2685 -54.3661 243.248 98.1733 16.5732 142.957 -61.1843 PRESSAVG: 8452000 22.5289 17.2629 15.0424 17.2629 -55.1187 -24.2164 15.0424 -24.2164 33.8606 GPRESSAVG: 8452000 22.4632 17.2649 14.2496 17.6962 -54.8383 -24.2298 15.3813 -24.0387 33.7061 TIMING: 8452000 CPU: 21976.9, 0.00255883/step Wall: 21976.9, 0.00255883/step, 1.1003 hours remaining, 211.808594 MB of memory in use. ENERGY: 8452000 616.8351 1827.0529 1751.4972 89.2911 -212781.2384 18667.6345 0.0000 0.0000 34395.4645 -155433.4632 298.2953 -189828.9277 -155346.7917 299.9066 92.5494 120.1636 562432.1216 0.4236 0.4436 LDB: ============= START OF LOAD BALANCING ============== 21980.9 LDB: ============== END OF LOAD BALANCING =============== 21980.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21980.9 LDB: ============= START OF LOAD BALANCING ============== 21981.2 LDB: Largest compute 5829 load 0.024727 is 20.8% of average load 0.119160 LDB: Average compute 0.001339 is 1.1% of average load 0.119160 LDB: TIME 21981.2 LOAD: AVG 0.11916 MAX 0.165057 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 21981.2 LOAD: AVG 0.11916 MAX 0.165057 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: TIME 21981.2 LOAD: AVG 0.11916 MAX 0.165057 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: ============== END OF LOAD BALANCING =============== 21981.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21981.2 PRESSURE: 8453000 149.396 -53.4987 4.6394 -53.4987 263.028 -16.9636 4.63888 -16.9635 -106.365 GPRESSURE: 8453000 200.303 -84.0469 59.9685 -72.0943 298.687 4.79649 2.86386 -42.1362 -99.771 PRESSAVG: 8453000 7.35701 -4.6335 11.5446 -4.63351 -30.3735 9.64464 11.5446 9.64465 24.5093 GPRESSAVG: 8453000 7.46807 -4.89603 12.0497 -4.86902 -30.3502 9.66801 11.7601 9.68753 24.6455 TIMING: 8453000 CPU: 21979.4, 0.00256937/step Wall: 21979.4, 0.00256937/step, 1.10411 hours remaining, 211.480469 MB of memory in use. ENERGY: 8453000 588.9370 1762.7579 1724.3333 103.9565 -212668.0448 18438.2456 0.0000 0.0000 34513.7904 -155536.0241 299.3215 -190049.8145 -155449.7381 298.7550 102.0194 133.0730 560310.3789 0.4976 0.5878 PRESSURE: 8454000 -86.8486 29.6429 11.5891 29.6426 30.7568 81.2946 11.5887 81.2935 1.61498 GPRESSURE: 8454000 -52.3801 8.8715 -113.497 9.62823 78.8034 36.1625 18.5539 91.7259 15.2555 PRESSAVG: 8454000 0.187466 -18.2021 10.3895 -18.2021 0.231214 -7.82647 10.3895 -7.82641 -1.04422 GPRESSAVG: 8454000 0.110156 -18.1706 10.0518 -17.931 -0.119842 -8.08161 10.4109 -8.26178 -0.910303 TIMING: 8454000 CPU: 21982, 0.00255741/step Wall: 21982, 0.00255741/step, 1.09827 hours remaining, 211.480469 MB of memory in use. ENERGY: 8454000 582.8754 1729.5930 1728.9012 94.4643 -212511.4767 18422.7963 0.0000 0.0000 34474.5228 -155478.3237 298.9809 -189952.8464 -155393.3523 298.9728 -18.1589 13.8929 561845.2995 -0.2085 -0.3067 PRESSURE: 8455000 151.892 -165.314 4.97187 -165.314 72.7279 166.575 4.97127 166.575 -83.6411 GPRESSURE: 8455000 207.389 -104.89 2.26652 -275.715 102.65 196.149 54.7945 108.944 -67.6051 PRESSAVG: 8455000 2.55515 -10.6189 -21.2052 -10.6189 -6.68399 -4.01893 -21.2052 -4.01887 -0.142235 GPRESSAVG: 8455000 2.55379 -10.4856 -20.9557 -10.8202 -6.55656 -3.78073 -21.3509 -4.07441 -0.283298 TIMING: 8455000 CPU: 21984.6, 0.00256593/step Wall: 21984.6, 0.00256593/step, 1.10121 hours remaining, 211.480469 MB of memory in use. ENERGY: 8455000 597.4083 1749.4658 1721.0512 98.8480 -212206.2820 18080.4841 0.0000 0.0000 34551.9085 -155407.1161 299.6521 -189959.0245 -155313.5174 298.4402 46.9929 80.8114 560800.7839 -1.4237 -1.4287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8455000 WRITING COORDINATES TO DCD FILE MD.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 5.92186 133.843 -49.0975 133.844 -46.412 41.1671 -49.0972 41.1673 86.7648 GPRESSURE: 8456000 -4.04563 89.5315 -31.4324 120.668 5.61587 -12.5235 -100.8 43.6085 143.045 PRESSAVG: 8456000 18.6501 -25.2614 -3.59826 -25.2614 -8.72155 8.24721 -3.59823 8.24721 -3.37492 GPRESSAVG: 8456000 18.6972 -25.8779 -3.7286 -25.1123 -8.89928 8.37862 -3.7259 8.64451 -3.60359 TIMING: 8456000 CPU: 21988.3, 0.00369592/step Wall: 21988.3, 0.00369592/step, 1.58514 hours remaining, 211.480469 MB of memory in use. ENERGY: 8456000 605.1162 1805.2346 1739.7330 107.9258 -212455.5106 18230.5652 0.0000 0.0000 34658.9209 -155308.0149 300.5801 -189966.9358 -155209.6280 299.3505 15.4249 48.2050 561344.5288 2.1845 2.0648 LDB: ============= START OF LOAD BALANCING ============== 21992.3 LDB: ============== END OF LOAD BALANCING =============== 21992.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21992.3 LDB: ============= START OF LOAD BALANCING ============== 21992.6 LDB: Largest compute 5829 load 0.025851 is 21.7% of average load 0.119166 LDB: Average compute 0.001343 is 1.1% of average load 0.119166 LDB: TIME 21992.6 LOAD: AVG 0.119166 MAX 0.165334 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 21992.6 LOAD: AVG 0.119166 MAX 0.165334 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 21992.6 LOAD: AVG 0.119166 MAX 0.165334 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 21992.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21992.6 PRESSURE: 8457000 -60.3518 116.861 66.2445 116.862 25.1365 192.11 66.2436 192.11 -78.3755 GPRESSURE: 8457000 -28.0783 113.623 96.7815 112.138 43.4487 175.638 87.36 147.803 -27.0594 PRESSAVG: 8457000 5.04366 10.4743 0.21711 10.4743 7.55041 12.3909 0.217123 12.3909 1.45506 GPRESSAVG: 8457000 4.88078 10.9299 0.0485598 10.4027 7.35804 12.2061 0.563553 12.637 1.6796 TIMING: 8457000 CPU: 21990.9, 0.00259003/step Wall: 21990.9, 0.00259003/step, 1.11012 hours remaining, 211.296875 MB of memory in use. ENERGY: 8457000 593.4955 1797.4876 1759.0192 98.8682 -212199.7135 18170.8158 0.0000 0.0000 34632.5795 -155147.4477 300.3517 -189780.0272 -155062.5625 299.7534 -37.8636 -3.8964 561893.5067 4.6830 4.6395 PRESSURE: 8458000 33.1859 46.6646 66.9103 46.664 28.3492 -65.5694 66.91 -65.5676 -75.6463 GPRESSURE: 8458000 25.6785 103.494 79.9796 -27.57 58.3066 -112.053 101.369 -9.85679 -4.92387 PRESSAVG: 8458000 46.5899 11.2823 -2.16642 11.2823 -5.12053 23.7899 -2.16641 23.7898 -47.0579 GPRESSAVG: 8458000 46.8547 10.8557 -1.88927 10.6803 -5.11565 23.9119 -2.30062 23.5075 -47.0986 TIMING: 8458000 CPU: 21993.4, 0.00256901/step Wall: 21993.4, 0.00256901/step, 1.10039 hours remaining, 211.496094 MB of memory in use. ENERGY: 8458000 586.5516 1812.3863 1760.5662 99.8581 -212333.5461 18229.4482 0.0000 0.0000 34688.8226 -155155.9130 300.8395 -189844.7356 -155059.1703 299.6355 -4.7037 26.3537 561007.6567 -1.8629 -1.7865 PRESSURE: 8459000 -76.9029 -9.88617 11.1164 -9.8867 -125.568 4.75313 11.1171 4.75187 26.3507 GPRESSURE: 8459000 -86.6355 151.702 -68.8696 -75.9677 -105.074 66.2745 -62.2017 -33.315 121.712 PRESSAVG: 8459000 10.1206 5.42265 -7.26007 5.42264 -14.8861 -5.93552 -7.26006 -5.93554 3.40444 GPRESSAVG: 8459000 10.2455 5.21713 -7.08257 5.47727 -14.938 -6.01125 -7.34066 -5.6061 3.40173 TIMING: 8459000 CPU: 21996, 0.002568/step Wall: 21996, 0.002568/step, 1.09925 hours remaining, 211.496094 MB of memory in use. ENERGY: 8459000 624.0533 1779.7095 1728.3235 99.3236 -212345.7621 18234.9102 0.0000 0.0000 34667.0465 -155212.3956 300.6506 -189879.4421 -155117.2063 299.6131 -58.7068 -23.3323 562009.3682 -0.4537 -0.4303 PRESSURE: 8460000 74.4119 203.404 -54.8125 203.405 -66.6423 135.681 -54.8129 135.682 -259.853 GPRESSURE: 8460000 52.8591 163.532 -14.5533 183.238 -45.519 73.7917 -88.8928 144.817 -166.246 PRESSAVG: 8460000 14.2125 9.39762 10.4309 9.39759 23.2471 -10.8172 10.4309 -10.8173 -27.3882 GPRESSAVG: 8460000 14.1576 9.72745 10.5135 9.25559 23.5667 -10.8773 10.2515 -11.1395 -27.2207 TIMING: 8460000 CPU: 21998.6, 0.00256322/step Wall: 21998.6, 0.00256322/step, 1.09649 hours remaining, 211.496094 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: 8460000 609.7251 1809.8612 1728.8041 102.4808 -212537.3051 18249.3832 0.0000 0.0000 34562.7515 -155474.2993 299.7461 -190037.0507 -155386.8606 299.3489 -84.0277 -52.9687 562597.3255 3.3571 3.5012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8460000 WRITING COORDINATES TO DCD FILE MD.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 ============== 22002.6 LDB: ============== END OF LOAD BALANCING =============== 22002.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22002.6 LDB: ============= START OF LOAD BALANCING ============== 22002.9 LDB: Largest compute 5829 load 0.025490 is 21.4% of average load 0.119229 LDB: Average compute 0.001345 is 1.1% of average load 0.119229 LDB: TIME 22002.9 LOAD: AVG 0.119229 MAX 0.162971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 22002.9 LOAD: AVG 0.119229 MAX 0.162971 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 22002.9 LOAD: AVG 0.119229 MAX 0.162971 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 22002.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22002.9 PRESSURE: 8461000 -231.851 19.9074 5.03741 19.9081 -179.632 77.424 5.0375 77.423 206.12 GPRESSURE: 8461000 -123.768 -1.51054 15.849 20.7849 -196.866 37.5157 32.5866 47.1828 217.461 PRESSAVG: 8461000 -14.7214 43.4132 -1.63587 43.4132 -5.62012 -15.5789 -1.63589 -15.5788 17.158 GPRESSAVG: 8461000 -14.7481 43.0929 -1.76282 43.6687 -5.514 -15.9097 -1.61213 -15.6192 17.3398 TIMING: 8461000 CPU: 22001.2, 0.00259638/step Wall: 22001.2, 0.00259638/step, 1.10995 hours remaining, 211.093750 MB of memory in use. ENERGY: 8461000 568.6705 1803.3514 1729.3197 97.7896 -212191.3007 18077.7117 0.0000 0.0000 34552.9121 -155361.5457 299.6608 -189914.4578 -155260.0087 298.8653 -68.4544 -34.3912 562360.5434 -1.0612 -0.9741 PRESSURE: 8462000 -183.446 4.03175 -122.413 4.03238 -72.3869 206.708 -122.414 206.707 -148.59 GPRESSURE: 8462000 -186.227 98.3081 -181.098 -68.5215 -6.28567 101.688 -69.941 239.715 -101.533 PRESSAVG: 8462000 -5.71227 -15.1378 -9.01325 -15.1378 3.81432 -15.4322 -9.01327 -15.4322 24.2726 GPRESSAVG: 8462000 -5.69625 -15.0425 -9.48128 -15.2485 3.84805 -16.0334 -8.59348 -15.4224 24.2372 TIMING: 8462000 CPU: 22003.7, 0.00257524/step Wall: 22003.7, 0.00257524/step, 1.1002 hours remaining, 211.093750 MB of memory in use. ENERGY: 8462000 585.5162 1747.3955 1708.4399 97.2237 -212190.4862 18012.6133 0.0000 0.0000 34464.9787 -155574.3188 298.8982 -190039.2975 -155480.3415 299.2460 -134.8076 -98.0152 562752.2048 7.4582 7.4630 PRESSURE: 8463000 85.5165 77.4105 72.3209 77.41 -129.77 -94.8555 72.3212 -94.8572 20.5836 GPRESSURE: 8463000 141.583 146.169 61.8121 78.4588 -98.5896 -89.1186 89.5969 -88.6163 40.9388 PRESSAVG: 8463000 -17.26 -12.665 11.0522 -12.665 13.7253 -14.672 11.0523 -14.672 18.5601 GPRESSAVG: 8463000 -17.315 -12.5638 11.4284 -12.4461 13.5639 -13.7658 10.6301 -14.6538 18.716 TIMING: 8463000 CPU: 22006.3, 0.00256814/step Wall: 22006.3, 0.00256814/step, 1.09645 hours remaining, 211.093750 MB of memory in use. ENERGY: 8463000 598.7021 1767.8441 1705.3917 102.6193 -212831.5240 18433.2996 0.0000 0.0000 34542.8799 -155680.7872 299.5738 -190223.6671 -155591.4141 298.8867 -7.8899 27.9774 562226.5165 5.0084 4.9883 PRESSURE: 8464000 273.985 4.94079 38.6486 4.94182 44.9666 -132.801 38.6472 -132.803 -67.8718 GPRESSURE: 8464000 249.816 -80.5907 32.8596 108.816 131.78 -152.086 75.7383 -131.07 -34.1131 PRESSAVG: 8464000 -18.8431 6.06423 1.56889 6.06423 -9.79786 -17.3184 1.56886 -17.3185 15.7301 GPRESSAVG: 8464000 -18.6279 5.90467 1.56119 6.32717 -9.63051 -17.6063 1.53593 -17.0582 15.3872 TIMING: 8464000 CPU: 22008.9, 0.00255716/step Wall: 22008.9, 0.00255716/step, 1.09106 hours remaining, 211.093750 MB of memory in use. ENERGY: 8464000 579.6899 1764.1180 1717.8050 96.9475 -212433.2658 18320.1274 0.0000 0.0000 34465.2846 -155489.2935 298.9008 -189954.5781 -155396.3128 298.7588 83.6932 115.8279 562473.0331 -4.3036 -4.2904 LDB: ============= START OF LOAD BALANCING ============== 22012.9 LDB: ============== END OF LOAD BALANCING =============== 22012.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22012.9 LDB: ============= START OF LOAD BALANCING ============== 22013.1 LDB: Largest compute 5841 load 0.024868 is 20.9% of average load 0.119205 LDB: Average compute 0.001344 is 1.1% of average load 0.119205 LDB: TIME 22013.2 LOAD: AVG 0.119205 MAX 0.164599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 22013.2 LOAD: AVG 0.119205 MAX 0.164599 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: TIME 22013.2 LOAD: AVG 0.119205 MAX 0.164599 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: ============== END OF LOAD BALANCING =============== 22013.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22013.2 PRESSURE: 8465000 54.9801 12.6549 -72.6664 12.655 28.5974 47.4557 -72.6657 47.4556 -144.338 GPRESSURE: 8465000 79.5597 45.2656 -57.0963 4.12453 72.0415 70.8091 -44.095 41.4892 -111.021 PRESSAVG: 8465000 -19.237 12.9438 16.7007 12.9437 40.9497 5.45829 16.7007 5.45829 -12.5115 GPRESSAVG: 8465000 -19.1669 13.1877 16.2238 12.4708 40.9006 5.77445 16.7999 5.58496 -12.4711 TIMING: 8465000 CPU: 22011.4, 0.00258347/step Wall: 22011.4, 0.00258347/step, 1.10156 hours remaining, 210.640625 MB of memory in use. ENERGY: 8465000 599.7140 1761.8005 1733.0955 108.2067 -212449.2883 18234.6395 0.0000 0.0000 34637.7434 -155374.0887 300.3965 -190011.8322 -155277.3473 298.7411 -20.2534 13.5268 561278.8059 3.0671 3.0875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8465000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8465000 WRITING COORDINATES TO RESTART FILE AT STEP 8465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8466000 -100.855 60.4407 -2.08855 60.4407 14.2264 160.576 -2.08798 160.577 95.8949 GPRESSURE: 8466000 -52.8765 73.4548 44.8435 -10.0901 45.2649 145.167 -64.1303 189.052 103.882 PRESSAVG: 8466000 41.1442 20.9767 4.25286 20.9767 -9.25523 3.16363 4.25285 3.16362 -20.1176 GPRESSAVG: 8466000 41.0963 21.1547 4.69374 21.0495 -9.2879 2.63994 4.26228 3.01522 -19.8557 TIMING: 8466000 CPU: 22014, 0.00258682/step Wall: 22014, 0.00258682/step, 1.10227 hours remaining, 210.968750 MB of memory in use. ENERGY: 8466000 590.7561 1789.6978 1755.0441 99.5138 -211784.4776 18056.7985 0.0000 0.0000 34595.7548 -154896.9125 300.0323 -189492.6673 -154799.5651 300.0365 3.0888 32.0902 562265.3596 3.9238 3.9842 PRESSURE: 8467000 142.278 95.9675 -95.8426 95.9676 63.7518 101.848 -95.8437 101.848 -81.318 GPRESSURE: 8467000 168.424 93.0868 -47.213 47.4165 143.213 103.202 -44.7817 98.0692 -88.3228 PRESSAVG: 8467000 -18.7986 -4.23354 -0.0338695 -4.23354 -32.8758 5.32413 -0.0338528 5.32414 24.0976 GPRESSAVG: 8467000 -18.5145 -4.54486 -0.0855579 -3.91343 -33.0697 5.49003 -0.254834 5.09408 23.7513 TIMING: 8467000 CPU: 22016.6, 0.0025687/step Wall: 22016.6, 0.0025687/step, 1.09384 hours remaining, 210.968750 MB of memory in use. ENERGY: 8467000 604.5583 1799.1696 1714.0004 95.3759 -212106.2827 18213.4687 0.0000 0.0000 34516.8747 -155162.8351 299.3482 -189679.7097 -155073.0137 299.8371 41.5706 74.4379 562619.8127 -9.1923 -9.2776 PRESSURE: 8468000 -344.565 225.587 155.642 225.589 225.42 -56.1942 155.642 -56.1923 -32.7689 GPRESSURE: 8468000 -251.465 166.053 78.5814 135.683 247.773 -32.6092 127.051 -49.8883 -54.758 PRESSAVG: 8468000 -18.8767 -9.89077 -14.6549 -9.89078 1.58959 16.7753 -14.6549 16.7753 10.7589 GPRESSAVG: 8468000 -18.8439 -10.0339 -14.5943 -10.0539 1.49742 16.8961 -15.0152 16.9064 10.9709 TIMING: 8468000 CPU: 22019.2, 0.00255808/step Wall: 22019.2, 0.00255808/step, 1.08861 hours remaining, 210.968750 MB of memory in use. ENERGY: 8468000 596.1775 1773.4232 1721.7278 112.5983 -212120.1647 18096.0109 0.0000 0.0000 34346.4077 -155473.8192 297.8699 -189820.2269 -155376.9663 298.7319 -50.6378 -19.4833 560747.4831 -2.1761 -2.1252 LDB: ============= START OF LOAD BALANCING ============== 22023.2 LDB: ============== END OF LOAD BALANCING =============== 22023.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22023.2 LDB: ============= START OF LOAD BALANCING ============== 22023.4 LDB: Largest compute 5829 load 0.025093 is 21.1% of average load 0.119172 LDB: Average compute 0.001340 is 1.1% of average load 0.119172 LDB: TIME 22023.4 LOAD: AVG 0.119172 MAX 0.165087 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 22023.4 LOAD: AVG 0.119172 MAX 0.165087 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: TIME 22023.4 LOAD: AVG 0.119172 MAX 0.165087 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22023.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22023.5 PRESSURE: 8469000 -177.142 -4.323 15.3082 -4.32366 53.3307 -13.8765 15.3077 -13.8759 -1.37048 GPRESSURE: 8469000 -112.61 13.279 -23.4163 -53.2425 71.3376 -34.0269 85.2894 -22.5056 22.7819 PRESSAVG: 8469000 -30.217 5.05287 14.0572 5.05284 13.2473 -24.8532 14.0573 -24.8533 24.5939 GPRESSAVG: 8469000 -30.1723 5.15121 14.1166 4.855 13.2603 -24.9418 14.0285 -24.9942 24.3698 TIMING: 8469000 CPU: 22021.7, 0.00257567/step Wall: 22021.7, 0.00257567/step, 1.09538 hours remaining, 211.093750 MB of memory in use. ENERGY: 8469000 619.0350 1832.3211 1726.5954 108.2202 -212344.7157 18248.6446 0.0000 0.0000 34411.2203 -155398.6793 298.4319 -189809.8996 -155310.4914 298.8354 -41.7273 -6.1635 561599.3951 2.5414 2.4859 WRITING COORDINATES TO DCD FILE MD.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: 8470000 -77.6557 139.192 -15.0021 139.191 -163.438 -55.5433 -15.0018 -55.5441 70.7635 GPRESSURE: 8470000 -53.0554 113.767 46.2762 93.3608 -99.5795 -54.8531 -31.3105 -46.6708 89.7129 PRESSAVG: 8470000 -26.6224 -7.40319 -11.7962 -7.4032 30.7019 -22.8778 -11.7962 -22.8779 0.279348 GPRESSAVG: 8470000 -26.6325 -7.15948 -12.071 -7.48746 30.4293 -23.0007 -11.484 -23.0035 0.729852 TIMING: 8470000 CPU: 22024.5, 0.00272434/step Wall: 22024.5, 0.00272434/step, 1.15784 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: 8470000 596.7086 1810.2136 1726.3310 106.3144 -212216.2878 18065.2000 0.0000 0.0000 34490.2906 -155421.2296 299.1177 -189911.5202 -155327.0684 298.6417 -56.7766 -20.9740 561317.0521 1.4530 1.5089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8470000 PRESSURE: 8471000 33.9975 -77.0518 66.2573 -77.052 -202.425 -210.619 66.2566 -210.622 -84.4207 GPRESSURE: 8471000 73.2285 -59.4529 91.0175 -96.5777 -163.834 -195.845 -73.0296 -200.922 -62.2798 PRESSAVG: 8471000 10.2826 -18.3811 -3.26357 -18.3811 -14.2406 -2.67406 -3.26356 -2.67406 4.80788 GPRESSAVG: 8471000 10.4898 -18.6812 -3.21406 -18.2281 -14.0758 -2.77152 -3.566 -2.71537 4.37235 TIMING: 8471000 CPU: 22027, 0.00256736/step Wall: 22027, 0.00256736/step, 1.09041 hours remaining, 211.292969 MB of memory in use. ENERGY: 8471000 601.3211 1831.1237 1737.8677 94.0834 -211765.9834 17922.5951 0.0000 0.0000 34619.0506 -154959.9417 300.2344 -189578.9924 -154869.6554 299.2423 -84.2826 -50.9618 559894.5848 0.2833 0.2621 PRESSURE: 8472000 -180.51 -200.575 113.545 -200.574 -13.7705 -55.15 113.547 -55.1495 -103.36 GPRESSURE: 8472000 -94.1186 -104.664 109.18 -224.361 -41.3093 -60.7577 178.005 -95.9493 -68.0563 PRESSAVG: 8472000 -36.8604 -3.12016 3.73213 -3.12013 34.1775 -11.5462 3.73215 -11.5462 9.7437 GPRESSAVG: 8472000 -36.7412 -3.28963 3.39517 -2.70557 33.8654 -11.8404 3.93158 -11.4385 9.79628 TIMING: 8472000 CPU: 22029.6, 0.0025747/step Wall: 22029.6, 0.0025747/step, 1.09282 hours remaining, 211.292969 MB of memory in use. ENERGY: 8472000 596.1752 1783.0994 1754.4218 102.4008 -211870.0612 18020.7576 0.0000 0.0000 34746.5542 -154866.6521 301.3401 -189613.2063 -154768.6503 300.6920 -99.2133 -67.8281 561983.3730 2.3536 2.3068 LDB: ============= START OF LOAD BALANCING ============== 22033.6 LDB: ============== END OF LOAD BALANCING =============== 22033.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22033.6 LDB: ============= START OF LOAD BALANCING ============== 22033.9 LDB: Largest compute 5829 load 0.024682 is 20.7% of average load 0.119138 LDB: Average compute 0.001338 is 1.1% of average load 0.119138 LDB: TIME 22033.9 LOAD: AVG 0.119138 MAX 0.162842 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.613 MB LDB: TIME 22033.9 LOAD: AVG 0.119138 MAX 0.162842 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: TIME 22033.9 LOAD: AVG 0.119138 MAX 0.162842 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22033.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22033.9 PRESSURE: 8473000 54.9431 -23.3498 -50.8269 -23.3495 -174.89 -117.72 -50.8267 -117.72 -269.167 GPRESSURE: 8473000 44.1015 -42.056 -52.6617 -15.7783 -110.277 -179.768 -32.1062 -72.7729 -229.824 PRESSAVG: 8473000 -6.70604 23.4323 2.01393 23.4323 13.9164 -28.9867 2.01396 -28.9868 -17.6948 GPRESSAVG: 8473000 -7.01449 23.7029 2.09487 23.3494 14.2224 -29.0829 1.8329 -28.8173 -17.8598 TIMING: 8473000 CPU: 22032.2, 0.00256603/step Wall: 22032.2, 0.00256603/step, 1.08842 hours remaining, 213.097656 MB of memory in use. ENERGY: 8473000 608.6537 1756.8917 1724.0454 97.4759 -211897.9236 18034.1259 0.0000 0.0000 34525.5651 -155151.1658 299.4236 -189676.7310 -155062.2068 300.1667 -129.7045 -98.6663 561417.3008 -3.4948 -3.5506 PRESSURE: 8474000 -359.108 56.9928 -54.628 56.9918 -8.10236 -40.9002 -54.6269 -40.9004 -153.716 GPRESSURE: 8474000 -348.83 132.037 -24.4663 3.22442 53.2184 -17.7233 67.825 19.3906 -120.372 PRESSAVG: 8474000 26.5442 -0.394619 22.9846 -0.394647 8.5734 -18.7604 22.9845 -18.7604 -36.7353 GPRESSAVG: 8474000 26.4495 -0.271878 23.0484 -0.763549 8.72037 -18.7868 23.2483 -18.8311 -36.471 TIMING: 8474000 CPU: 22034.7, 0.00256665/step Wall: 22034.7, 0.00256665/step, 1.08798 hours remaining, 213.167969 MB of memory in use. ENERGY: 8474000 634.8700 1795.0986 1717.3416 96.2894 -212415.3145 18325.3367 0.0000 0.0000 34300.0353 -155546.3430 297.4677 -189846.3783 -155460.2552 299.4737 -173.6420 -138.6611 563519.6273 -0.5392 -0.4337 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8475000 WRITING COORDINATES TO RESTART FILE AT STEP 8475000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8475000 -201.905 -192.855 -112.539 -192.855 -223.926 -147.791 -112.539 -147.79 -6.39023 GPRESSURE: 8475000 -170.819 -198.062 -115.912 -169.124 -206.683 -134.69 -64.3726 -87.2543 33.099 PRESSAVG: 8475000 -18.1997 -7.00193 -9.79997 -7.00191 -18.8172 2.57908 -9.79993 2.57909 35.849 GPRESSAVG: 8475000 -17.9273 -6.85894 -9.9084 -6.55263 -18.8633 2.60927 -9.91759 3.10322 35.7569 TIMING: 8475000 CPU: 22037.3, 0.00257639/step Wall: 22037.3, 0.00257639/step, 1.09139 hours remaining, 213.167969 MB of memory in use. ENERGY: 8475000 602.6454 1731.0354 1741.1484 97.4568 -212439.7124 18189.7501 0.0000 0.0000 34608.4159 -155469.2603 300.1421 -190077.6762 -155377.9282 299.1727 -144.0740 -114.8009 561836.7011 -0.3893 -0.3445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8475000 WRITING VELOCITIES TO RESTART FILE AT STEP 8475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8476000 -203.34 109.092 -19.8397 109.093 -104.378 -4.7242 -19.8397 -4.72399 -168.645 GPRESSURE: 8476000 -153.573 36.0669 -106.984 35.9606 -85.5038 9.56307 20.9983 25.9988 -145.367 PRESSAVG: 8476000 -23.7117 -18.3038 11.2797 -18.3038 0.217099 13.5008 11.2797 13.5007 17.8542 GPRESSAVG: 8476000 -23.4653 -18.507 11.5044 -18.5226 0.248558 13.6371 11.4333 13.4238 17.7877 TIMING: 8476000 CPU: 22039.9, 0.00257208/step Wall: 22039.9, 0.00257208/step, 1.08885 hours remaining, 213.167969 MB of memory in use. ENERGY: 8476000 602.5805 1793.4810 1725.6353 118.8592 -212241.3878 17965.9511 0.0000 0.0000 34636.5645 -155398.3162 300.3862 -190034.8807 -155308.8474 298.4523 -158.7876 -128.1479 560937.8391 -1.8801 -1.8097 LDB: ============= START OF LOAD BALANCING ============== 22043.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22043.9 LDB: =============== DONE WITH MIGRATION ================ 22043.9 LDB: ============= START OF LOAD BALANCING ============== 22044.2 LDB: Largest compute 5829 load 0.025101 is 21.1% of average load 0.119175 LDB: Average compute 0.001336 is 1.1% of average load 0.119175 LDB: TIME 22044.2 LOAD: AVG 0.119175 MAX 0.163055 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.164 MB LDB: TIME 22044.2 LOAD: AVG 0.119175 MAX 0.163055 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.242 MB LDB: TIME 22044.2 LOAD: AVG 0.119175 MAX 0.163055 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22044.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 22044.2 Info: useSync: 0 useProxySync: 0 PRESSURE: 8477000 -34.7938 142.155 -19.6981 142.155 -316.817 -2.1626 -19.6973 -2.16226 -195.261 GPRESSURE: 8477000 26.1296 198.901 32.2908 73.8888 -267.116 -6.86793 41.4074 -2.77909 -212.354 PRESSAVG: 8477000 -5.07597 8.11741 10.196 8.11737 15.441 25.3665 10.196 25.3666 -23.8235 GPRESSAVG: 8477000 -5.3104 8.39263 10.254 7.86064 15.1605 25.6521 9.92053 25.4692 -23.5351 TIMING: 8477000 CPU: 22042.4, 0.00257618/step Wall: 22042.4, 0.00257618/step, 1.08987 hours remaining, 212.066406 MB of memory in use. ENERGY: 8477000 640.7826 1833.6306 1750.3371 110.9358 -212428.0300 18184.1699 0.0000 0.0000 34360.0526 -155548.1214 297.9882 -189908.1740 -155451.3738 299.1727 -182.2905 -151.1135 562451.9756 -4.4861 -4.5617 PRESSURE: 8478000 -65.6289 -79.9294 -56.2388 -79.9305 231.732 28.2871 -56.2383 28.2872 12.501 GPRESSURE: 8478000 -24.9905 -110.035 -38.318 -78.9318 309.818 45.7427 -168.586 10.223 0.719933 PRESSAVG: 8478000 -10.0909 -13.7887 -7.91895 -13.7887 1.05396 -3.86909 -7.91894 -3.86906 -17.775 GPRESSAVG: 8478000 -10.1277 -14.0386 -8.00755 -13.6339 1.34779 -3.53889 -8.0062 -4.2259 -17.9895 TIMING: 8478000 CPU: 22045, 0.0025682/step Wall: 22045, 0.0025682/step, 1.08578 hours remaining, 212.066406 MB of memory in use. ENERGY: 8478000 632.6695 1790.7119 1713.4907 107.8577 -212123.3759 18382.3744 0.0000 0.0000 34157.3557 -155338.9160 296.2303 -189496.2717 -155250.6104 299.1379 59.5346 95.1825 562252.3133 -8.9373 -8.9231 PRESSURE: 8479000 0.804599 -27.4807 114.529 -27.4806 174.943 -21.0181 114.53 -21.019 -43.0132 GPRESSURE: 8479000 34.3929 21.6375 187.241 -80.6021 192.491 -17.8892 150.384 43.7948 17.0004 PRESSAVG: 8479000 -6.63482 -7.21088 -8.13783 -7.21086 -10.8903 -27.3809 -8.13783 -27.3809 8.42637 GPRESSAVG: 8479000 -6.51349 -7.33555 -8.32631 -6.76909 -10.869 -27.8909 -7.77169 -27.2971 8.41754 TIMING: 8479000 CPU: 22047.6, 0.00256861/step Wall: 22047.6, 0.00256861/step, 1.08524 hours remaining, 212.066406 MB of memory in use. ENERGY: 8479000 570.9272 1786.3914 1725.6366 99.1307 -212316.4081 18207.6243 0.0000 0.0000 34454.9860 -155471.7118 298.8115 -189926.6978 -155379.9184 298.9021 44.2448 81.2947 560675.9343 -3.0329 -2.9883 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8480000 WRITING COORDINATES TO RESTART FILE AT STEP 8480000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8480000 330.353 45.9149 142.17 45.9132 -54.4439 -18.7435 142.169 -18.744 257.591 GPRESSURE: 8480000 360.588 -54.8232 191.079 26.3998 -15.7508 -60.6616 41.2047 -1.79329 276.924 PRESSAVG: 8480000 8.74539 -8.37255 11.4434 -8.37252 -5.95863 6.31808 11.4434 6.31806 -7.44961 GPRESSAVG: 8480000 8.84902 -8.48388 11.649 -8.79627 -6.10882 6.44437 11.5398 6.36868 -7.56085 TIMING: 8480000 CPU: 22050.2, 0.00257586/step Wall: 22050.2, 0.00257586/step, 1.08759 hours remaining, 212.191406 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: 8480000 629.7985 1831.1545 1714.7095 94.2186 -212662.4457 18628.7545 0.0000 0.0000 34280.1171 -155483.6930 297.2950 -189763.8101 -155387.9964 298.6680 177.8334 207.2538 562041.1096 -1.5543 -1.6069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8480000 WRITING VELOCITIES TO RESTART FILE AT STEP 8480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22054.2 LDB: ============== END OF LOAD BALANCING =============== 22054.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22054.2 LDB: ============= START OF LOAD BALANCING ============== 22054.5 LDB: Largest compute 5842 load 0.024125 is 20.2% of average load 0.119171 LDB: Average compute 0.001340 is 1.1% of average load 0.119171 LDB: TIME 22054.5 LOAD: AVG 0.119171 MAX 0.163304 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.613 MB LDB: TIME 22054.5 LOAD: AVG 0.119171 MAX 0.163304 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.812 MB LDB: TIME 22054.5 LOAD: AVG 0.119171 MAX 0.163304 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.812 MB LDB: ============== END OF LOAD BALANCING =============== 22054.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22054.5 PRESSURE: 8481000 -61.6955 -24.0843 119.66 -24.0835 -162.014 -30.2746 119.659 -30.2759 46.5192 GPRESSURE: 8481000 -2.74671 -35.0725 28.5254 -5.67598 -90.1527 -25.9385 100.515 -20.1102 21.2868 PRESSAVG: 8481000 0.167431 16.7408 50.469 16.7408 -25.9057 36.2725 50.469 36.2724 31.9317 GPRESSAVG: 8481000 0.0857628 16.9996 50.8331 16.9748 -25.8176 36.5231 50.344 36.0826 31.8893 TIMING: 8481000 CPU: 22052.8, 0.00259225/step Wall: 22052.8, 0.00259225/step, 1.09379 hours remaining, 212.578125 MB of memory in use. ENERGY: 8481000 633.8256 1773.3674 1746.2144 102.3691 -212738.5414 18330.6923 0.0000 0.0000 34863.3460 -155288.7267 302.3530 -190152.0726 -155192.0999 299.8742 -59.0634 -23.8709 560858.2672 2.0645 2.0525 PRESSURE: 8482000 -175.065 -120.237 -0.154537 -120.237 -290.896 85.5414 -0.153837 85.5426 -84.7076 GPRESSURE: 8482000 -124.659 -138.65 -10.153 -113.505 -229.842 0.0599256 -39.1697 130.013 -103.551 PRESSAVG: 8482000 -16.6776 -2.28227 7.29755 -2.28225 -32.9617 33.6168 7.29756 33.6168 41.562 GPRESSAVG: 8482000 -16.6619 -2.28498 7.02183 -2.54467 -32.7523 32.9857 7.24062 33.6402 41.5555 TIMING: 8482000 CPU: 22055.3, 0.00257399/step Wall: 22055.3, 0.00257399/step, 1.08537 hours remaining, 212.648438 MB of memory in use. ENERGY: 8482000 610.9222 1815.6274 1709.8220 99.4836 -212061.1213 17833.2381 0.0000 0.0000 34640.7271 -155351.3007 300.4223 -189992.0278 -155262.5920 299.6784 -183.5561 -152.6840 562138.7665 -2.6924 -2.6196 PRESSURE: 8483000 -24.1631 0.692636 51.3532 0.692127 -69.7205 123.917 51.353 123.917 -70.4955 GPRESSURE: 8483000 -14.3879 80.3141 55.773 1.77645 6.75438 165.979 6.59783 129.222 -53.8624 PRESSAVG: 8483000 -2.11755 -1.45165 -12.5014 -1.45165 3.60795 8.6156 -12.5014 8.61559 8.56541 GPRESSAVG: 8483000 -2.38454 -1.42711 -12.5977 -1.31512 3.4926 8.85036 -12.0456 8.20132 8.84683 TIMING: 8483000 CPU: 22057.9, 0.00257145/step Wall: 22057.9, 0.00257145/step, 1.08358 hours remaining, 212.648438 MB of memory in use. ENERGY: 8483000 596.5576 1796.2838 1750.9004 110.2995 -212446.1879 18110.5005 0.0000 0.0000 34668.9087 -155412.7373 300.6668 -190081.6460 -155321.9511 299.2638 -54.7930 -20.4986 561295.6386 3.3519 3.3183 PRESSURE: 8484000 76.2612 138.442 8.09711 138.442 33.4666 -54.1176 8.09717 -54.1175 69.0336 GPRESSURE: 8484000 91.831 65.0086 24.8676 135.626 108.228 -15.9984 -58.39 20.2687 74.5681 PRESSAVG: 8484000 -5.35759 -0.252923 -0.605156 -0.25291 14.1032 -22.2067 -0.605158 -22.2066 5.51337 GPRESSAVG: 8484000 -5.3085 -0.35985 -0.551357 -0.478804 14.084 -22.3205 -0.744379 -21.625 5.53736 TIMING: 8484000 CPU: 22060.5, 0.00256533/step Wall: 22060.5, 0.00256533/step, 1.08029 hours remaining, 212.648438 MB of memory in use. ENERGY: 8484000 599.0809 1766.3023 1739.5911 83.0080 -212412.4592 18351.3923 0.0000 0.0000 34501.2383 -155371.8463 299.2126 -189873.0846 -155285.2094 298.9780 59.5871 91.5422 560453.2586 4.7530 4.7709 LDB: ============= START OF LOAD BALANCING ============== 22064.5 LDB: ============== END OF LOAD BALANCING =============== 22064.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22064.5 LDB: ============= START OF LOAD BALANCING ============== 22064.8 LDB: Largest compute 5841 load 0.023761 is 19.9% of average load 0.119141 LDB: Average compute 0.001339 is 1.1% of average load 0.119141 LDB: TIME 22064.8 LOAD: AVG 0.119141 MAX 0.164376 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.281 MB LDB: TIME 22064.8 LOAD: AVG 0.119141 MAX 0.164376 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: TIME 22064.8 LOAD: AVG 0.119141 MAX 0.164376 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22064.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22064.8 PRESSURE: 8485000 -242.91 106.699 2.91964 106.699 219.155 -31.9972 2.9194 -31.9965 -2.59408 GPRESSURE: 8485000 -156.244 184.984 -10.2596 27.3605 256.673 -67.9888 24.6263 20.4228 -29.1704 PRESSAVG: 8485000 -14.4339 -16.7324 -27.451 -16.7324 18.6729 -8.19419 -27.451 -8.19422 -0.247945 GPRESSAVG: 8485000 -14.4338 -16.6928 -27.6123 -16.5874 18.5236 -7.75034 -27.193 -8.48322 -0.243382 TIMING: 8485000 CPU: 22063.1, 0.0025871/step Wall: 22063.1, 0.0025871/step, 1.08874 hours remaining, 213.394531 MB of memory in use. ENERGY: 8485000 587.9819 1785.6849 1727.9839 93.5625 -211810.4317 18020.2394 0.0000 0.0000 34518.4717 -155076.5073 299.3621 -189594.9791 -154973.9356 299.7164 -8.7831 23.7529 561718.0072 1.3304 1.2821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8485000 WRITING COORDINATES TO DCD FILE MD.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 17.5048 29.0001 -11.2699 29.0003 46.8769 -14.734 -11.2713 -14.7348 163.256 GPRESSURE: 8486000 108.666 52.4637 -18.8507 6.26627 86.1736 16.9606 17.818 -19.0448 128.594 PRESSAVG: 8486000 24.4261 12.441 23.9703 12.441 -12.895 3.80411 23.9703 3.80415 -0.864676 GPRESSAVG: 8486000 24.3229 12.3688 24.0475 12.4419 -12.678 3.55453 23.826 3.56803 -0.846161 TIMING: 8486000 CPU: 22065.8, 0.00272371/step Wall: 22065.8, 0.00272371/step, 1.14547 hours remaining, 213.593750 MB of memory in use. ENERGY: 8486000 602.4882 1847.8008 1726.4240 102.5443 -212002.4485 18093.3726 0.0000 0.0000 34487.0334 -155142.7853 299.0894 -189629.8187 -155046.4533 300.0521 75.8791 107.8112 560064.8289 3.5555 3.5996 PRESSURE: 8487000 233.604 13.7947 -127.847 13.7959 331.184 35.8644 -127.846 35.8649 -22.9568 GPRESSURE: 8487000 274.343 31.7366 -68.9947 -63.7274 314.412 -24.7006 -56.8812 60.0356 50.9453 PRESSAVG: 8487000 14.7377 17.7748 20.7645 17.7748 -0.488355 -5.07139 20.7645 -5.07136 -10.5858 GPRESSAVG: 8487000 14.6547 17.8943 21 18.3057 -0.760142 -5.52371 20.4859 -4.99797 -10.5573 TIMING: 8487000 CPU: 22068.4, 0.00257695/step Wall: 22068.4, 0.00257695/step, 1.08304 hours remaining, 213.593750 MB of memory in use. ENERGY: 8487000 633.6037 1748.1675 1773.3639 100.4607 -212380.4441 18438.4626 0.0000 0.0000 34970.6418 -154715.7440 303.2835 -189686.3858 -154621.8644 300.6119 180.6103 213.2333 559805.4239 1.2212 1.1124 PRESSURE: 8488000 -199.757 -45.9758 -65.0656 -45.9749 -17.5619 124.966 -65.0659 124.965 5.38788 GPRESSURE: 8488000 -166.629 4.86614 -22.7999 -65.0002 23.1967 143.444 -162.094 172.06 24.4845 PRESSAVG: 8488000 -25.5011 -0.793464 15.5658 -0.793471 26.2954 -14.6589 15.5657 -14.6589 -1.47029 GPRESSAVG: 8488000 -25.5538 -0.654659 15.5352 -1.69086 26.2693 -14.2799 15.6053 -14.7553 -1.48956 TIMING: 8488000 CPU: 22070.9, 0.00257292/step Wall: 22070.9, 0.00257292/step, 1.08063 hours remaining, 213.593750 MB of memory in use. ENERGY: 8488000 623.0403 1740.6498 1760.1478 93.8217 -211777.1038 17984.7381 0.0000 0.0000 34941.0525 -154633.6536 303.0269 -189574.7060 -154531.0205 301.1194 -70.6438 -39.6494 560754.5411 -0.2253 -0.2580 LDB: ============= START OF LOAD BALANCING ============== 22075 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22075 LDB: =============== DONE WITH MIGRATION ================ 22075 LDB: ============= START OF LOAD BALANCING ============== 22075.2 LDB: Largest compute 5842 load 0.024460 is 20.5% of average load 0.119113 LDB: Average compute 0.001338 is 1.1% of average load 0.119113 LDB: TIME 22075.2 LOAD: AVG 0.119113 MAX 0.163648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.504 MB LDB: TIME 22075.2 LOAD: AVG 0.119113 MAX 0.163648 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: TIME 22075.2 LOAD: AVG 0.119113 MAX 0.163648 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: ============== END OF LOAD BALANCING =============== 22075.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22075.2 PRESSURE: 8489000 -317.931 -121.154 191.562 -121.155 -189.847 13.2459 191.563 13.2454 -181.618 GPRESSURE: 8489000 -309.363 -5.30547 122.046 -131.55 -84.408 69.8436 258.144 36.1024 -181.574 PRESSAVG: 8489000 -39.0892 10.4762 -20.4076 10.4762 31.1001 -23.45 -20.4076 -23.45 32.3625 GPRESSAVG: 8489000 -39.1444 10.7202 -20.4821 10.5991 31.079 -23.1717 -19.8621 -23.0802 32.1671 TIMING: 8489000 CPU: 22073.5, 0.00258663/step Wall: 22073.5, 0.00258663/step, 1.08567 hours remaining, 210.070312 MB of memory in use. ENERGY: 8489000 626.9763 1799.6305 1711.0313 96.6056 -211668.2799 17856.2280 0.0000 0.0000 34506.3867 -155071.4215 299.2573 -189577.8082 -154974.6053 300.7529 -229.7988 -191.7817 562206.5627 8.1245 8.0339 WRITING COORDINATES TO DCD FILE MD.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: 8490000 81.4186 7.34795 156.311 7.34772 -129.849 12.938 156.311 12.9383 182.306 GPRESSURE: 8490000 133.615 -10.7792 157.23 7.76928 -73.4174 -34.0665 151.746 -21.1586 168.28 PRESSAVG: 8490000 2.09334 -6.39865 15.7602 -6.39865 12.0468 -3.75688 15.7602 -3.75686 15.5643 GPRESSAVG: 8490000 2.15338 -6.59973 15.6417 -6.2628 12.3939 -4.5565 15.652 -3.89695 15.3271 TIMING: 8490000 CPU: 22076.3, 0.00282881/step Wall: 22076.3, 0.00282881/step, 1.18653 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: 8490000 595.3887 1793.5840 1744.2810 105.6747 -212233.5793 18210.0570 0.0000 0.0000 34614.0755 -155170.5184 300.1912 -189784.5939 -155077.2549 299.8929 44.6252 76.1592 562196.5804 9.9015 9.9581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8490000 PRESSURE: 8491000 -7.56032 -37.7237 212.138 -37.7242 303.658 29.0169 212.139 29.0174 -88.2287 GPRESSURE: 8491000 42.8624 -122.194 176.307 -23.5546 331.647 13.0552 211.442 -4.78386 -50.5654 PRESSAVG: 8491000 20.2864 9.08999 10.7358 9.08997 -21.6853 24.4263 10.7358 24.4263 0.0216772 GPRESSAVG: 8491000 20.1902 8.7826 10.9182 9.6115 -21.6883 24.4685 10.4833 24.8541 0.0125269 TIMING: 8491000 CPU: 22079, 0.00264535/step Wall: 22079, 0.00264535/step, 1.10884 hours remaining, 210.269531 MB of memory in use. ENERGY: 8491000 595.3548 1805.5816 1714.7373 100.1744 -212242.0955 18234.4435 0.0000 0.0000 34664.6682 -155127.1359 300.6300 -189791.8040 -155031.8024 299.9953 69.2897 107.9812 561374.5280 -0.4591 -0.4952 PRESSURE: 8492000 -183.842 -1.85115 -66.3738 -1.8518 -234.815 -11.452 -66.3731 -11.4524 -292.762 GPRESSURE: 8492000 -150.92 -4.43599 0.978535 -42.9438 -178.434 10.0306 -129.858 58.0287 -282.138 PRESSAVG: 8492000 -18.2205 -9.62105 4.63305 -9.62103 -4.40489 -28.0079 4.63306 -28.0079 -4.17978 GPRESSAVG: 8492000 -18.5718 -9.63746 4.43942 -9.83516 -4.46541 -27.6778 4.74307 -28.2945 -3.84283 TIMING: 8492000 CPU: 22081.5, 0.00255701/step Wall: 22081.5, 0.00255701/step, 1.0711 hours remaining, 210.269531 MB of memory in use. ENERGY: 8492000 626.8453 1846.8881 1739.0759 108.4920 -212018.1533 17970.9767 0.0000 0.0000 34553.7847 -155172.0905 299.6683 -189725.8752 -155079.8936 299.8372 -237.1401 -203.8308 562936.0123 -8.9351 -8.9600 LDB: ============= START OF LOAD BALANCING ============== 22085.6 LDB: ============== END OF LOAD BALANCING =============== 22085.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22085.6 LDB: ============= START OF LOAD BALANCING ============== 22085.8 LDB: Largest compute 5842 load 0.024823 is 20.8% of average load 0.119194 LDB: Average compute 0.001340 is 1.1% of average load 0.119194 LDB: TIME 22085.8 LOAD: AVG 0.119194 MAX 0.163368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.863 MB LDB: TIME 22085.8 LOAD: AVG 0.119194 MAX 0.163368 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: TIME 22085.8 LOAD: AVG 0.119194 MAX 0.163368 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.863 MB LDB: ============== END OF LOAD BALANCING =============== 22085.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22085.9 PRESSURE: 8493000 -84.6062 -24.5038 -185.036 -24.5048 -14.3144 -73.2237 -185.037 -73.2226 47.1415 GPRESSURE: 8493000 -14.4516 -64.2861 -199.477 69.4205 -44.3853 -61.4237 -184.259 -17.0722 129.374 PRESSAVG: 8493000 4.10017 25.3645 29.9689 25.3645 -20.2089 -18.652 29.9689 -18.6519 -8.34879 GPRESSAVG: 8493000 4.35867 25.6366 30.163 25.047 -20.2522 -18.7229 30.13 -18.4596 -8.37807 TIMING: 8493000 CPU: 22084.1, 0.00258319/step Wall: 22084.1, 0.00258319/step, 1.08135 hours remaining, 211.410156 MB of memory in use. ENERGY: 8493000 625.8078 1781.7907 1755.8147 91.6440 -212557.4584 18325.1180 0.0000 0.0000 34752.7736 -155224.5096 301.3941 -189977.2832 -155139.7758 300.2686 -17.2597 23.5122 560969.7265 -8.1525 -8.0905 PRESSURE: 8494000 -169.742 -0.548395 -7.85301 -0.548085 -272.207 54.6151 -7.85287 54.6142 -309.175 GPRESSURE: 8494000 -157.257 52.3641 -37.7183 -21.2443 -230.771 85.0363 34.4644 40.0597 -261.029 PRESSAVG: 8494000 -1.97204 -14.9358 11.3389 -14.9358 0.655121 -2.57169 11.3389 -2.57168 3.4429 GPRESSAVG: 8494000 -2.1442 -14.9044 11.6034 -15.2117 0.542293 -2.65365 11.0773 -2.53336 3.68625 TIMING: 8494000 CPU: 22086.7, 0.00256691/step Wall: 22086.7, 0.00256691/step, 1.07382 hours remaining, 211.410156 MB of memory in use. ENERGY: 8494000 623.5370 1768.1939 1737.9720 90.7919 -211798.9535 17813.6141 0.0000 0.0000 34490.7826 -155274.0619 299.1220 -189764.8446 -155173.5701 299.3299 -250.3744 -216.3524 562842.2930 0.7087 0.6948 PRESSURE: 8495000 -251.92 106.506 10.9718 106.506 -139.729 -15.3033 10.9719 -15.3027 108.522 GPRESSURE: 8495000 -186.153 153.527 42.5125 38.992 -75.0551 -31.3096 21.4665 -68.1838 64.6029 PRESSAVG: 8495000 -24.1511 2.58947 13.5181 2.58947 -3.29469 5.03212 13.5181 5.03215 27.1026 GPRESSAVG: 8495000 -24.1481 2.10862 13.5847 2.64491 -2.98616 4.93425 13.5412 4.93782 26.9193 TIMING: 8495000 CPU: 22089.3, 0.00257814/step Wall: 22089.3, 0.00257814/step, 1.0778 hours remaining, 211.410156 MB of memory in use. ENERGY: 8495000 610.9138 1755.1565 1703.2466 94.8165 -211944.1546 17953.0193 0.0000 0.0000 34552.0551 -155274.9468 299.6533 -189827.0019 -155180.4901 299.3127 -94.3756 -65.5349 561689.6248 -0.1144 -0.0716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8495000 WRITING VELOCITIES TO RESTART FILE AT STEP 8495000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8495000 WRITING COORDINATES TO RESTART FILE AT STEP 8495000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8496000 335.588 -74.6144 33.513 -74.615 86.8351 157.399 33.5111 157.399 -205.29 GPRESSURE: 8496000 363.724 -131.761 111.648 -17.8817 83.9873 160.539 -70.8089 89.9811 -118.099 PRESSAVG: 8496000 9.60956 12.9144 12.0558 12.9144 -12.9789 20.0697 12.0558 20.0697 1.93881 GPRESSAVG: 8496000 9.47902 12.9251 12.0158 12.6545 -12.979 20.1021 11.9501 20.1176 2.06586 TIMING: 8496000 CPU: 22094.8, 0.005541/step Wall: 22094.8, 0.005541/step, 2.31491 hours remaining, 211.410156 MB of memory in use. ENERGY: 8496000 599.6217 1812.2670 1757.1591 98.8378 -212415.1908 18395.5706 0.0000 0.0000 34629.0414 -155122.6932 300.3210 -189751.7346 -155031.2228 299.7618 72.3777 109.8708 564563.2307 -0.4768 -0.4780 LDB: ============= START OF LOAD BALANCING ============== 22098.9 LDB: ============== END OF LOAD BALANCING =============== 22098.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22098.9 LDB: ============= START OF LOAD BALANCING ============== 22099.1 LDB: Largest compute 5842 load 0.025266 is 21.2% of average load 0.119117 LDB: Average compute 0.001339 is 1.1% of average load 0.119117 LDB: TIME 22099.1 LOAD: AVG 0.119117 MAX 0.163611 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.641 MB LDB: TIME 22099.1 LOAD: AVG 0.119117 MAX 0.163611 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 22099.1 LOAD: AVG 0.119117 MAX 0.163611 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 22099.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22099.1 PRESSURE: 8497000 -200.707 -9.68292 -162.161 -9.68261 -135.162 -87.378 -162.163 -87.379 -284.715 GPRESSURE: 8497000 -143.609 -10.0994 -189.618 -4.34852 -102.195 -60.2538 -185.129 -113.052 -268.495 PRESSAVG: 8497000 1.06402 -23.8865 -8.38201 -23.8864 14.4261 5.83667 -8.38201 5.83665 -22.7601 GPRESSAVG: 8497000 1.06452 -23.4965 -8.61342 -23.5903 14.4585 5.82693 -8.44049 5.77491 -22.8148 TIMING: 8497000 CPU: 22097.4, 0.00259018/step Wall: 22097.4, 0.00259018/step, 1.0814 hours remaining, 212.242188 MB of memory in use. ENERGY: 8497000 585.4971 1716.8451 1719.4553 122.4259 -211588.5455 17852.8069 0.0000 0.0000 34290.0693 -155301.4459 297.3813 -189591.5152 -155203.4827 299.7347 -206.8612 -171.4330 562965.4202 -2.4233 -2.4306 PRESSURE: 8498000 -25.3204 13.8417 -66.8156 13.8418 -95.6276 96.7696 -66.8156 96.7689 -29.7788 GPRESSURE: 8498000 12.7673 21.7519 -42.708 -40.7951 -58.1381 132.175 4.46928 20.5809 -13.6324 PRESSAVG: 8498000 -24.3845 2.07246 5.56933 2.0725 11.776 10.0395 5.56936 10.0395 17.8417 GPRESSAVG: 8498000 -24.323 1.9147 5.41741 1.69408 11.7589 10.1124 5.81432 9.88965 17.7362 TIMING: 8498000 CPU: 22100, 0.00258403/step Wall: 22100, 0.00258403/step, 1.07812 hours remaining, 212.312500 MB of memory in use. ENERGY: 8498000 600.4267 1809.0750 1709.8707 101.5193 -211988.6349 18068.7265 0.0000 0.0000 34406.1964 -155292.8203 298.3884 -189699.0167 -155192.5121 298.7559 -50.2423 -19.6678 562124.8440 1.7444 1.7240 PRESSURE: 8499000 -178.821 -30.8376 52.7461 -30.838 -183.009 -116.049 52.7456 -116.049 -293.033 GPRESSURE: 8499000 -50.5052 -1.58508 16.3574 -73.1801 -193.86 -78.3719 127.245 -95.5824 -310.419 PRESSAVG: 8499000 26.2139 36.8394 2.82895 36.8394 -20.2895 15.1554 2.82896 15.1555 -26.7108 GPRESSAVG: 8499000 26.2277 37.0839 2.96422 36.7042 -20.4154 15.3362 2.47126 14.9184 -26.686 TIMING: 8499000 CPU: 22102.6, 0.00258776/step Wall: 22102.6, 0.00258776/step, 1.07895 hours remaining, 212.312500 MB of memory in use. ENERGY: 8499000 581.9714 1766.7348 1717.5036 100.3175 -211932.4595 17991.8890 0.0000 0.0000 34430.3806 -155343.6626 298.5981 -189774.0432 -155260.0345 298.6839 -218.2876 -184.9280 563081.6220 -6.9288 -6.9579 PRESSURE: 8500000 -15.0472 150.191 84.0498 150.19 -4.83528 -32.2022 84.0501 -32.202 -133.564 GPRESSURE: 8500000 12.2514 111.339 105.525 167.03 -7.79919 44.9697 74.7049 -56.5632 -77.1624 PRESSAVG: 8500000 -4.88982 27.3376 -25.419 27.3376 -4.37645 -15.7769 -25.4189 -15.7769 2.39099 GPRESSAVG: 8500000 -4.86883 26.9803 -25.227 27.6662 -3.98877 -16.1394 -25.5187 -15.3263 2.38595 TIMING: 8500000 CPU: 22105.1, 0.0025738/step Wall: 22105.1, 0.0025738/step, 1.07242 hours remaining, 212.312500 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: 8500000 599.0344 1782.7478 1715.5039 107.8214 -212461.9819 18378.3301 0.0000 0.0000 34591.1795 -155287.3648 299.9926 -189878.5443 -155196.7492 299.2280 -51.1488 -24.2367 563989.4740 -2.2918 -2.1572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500000 WRITING COORDINATES TO DCD FILE MD.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 ============== 22109.3 LDB: ============== END OF LOAD BALANCING =============== 22109.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22109.3 LDB: ============= START OF LOAD BALANCING ============== 22109.5 LDB: Largest compute 5842 load 0.026034 is 21.8% of average load 0.119191 LDB: Average compute 0.001336 is 1.1% of average load 0.119191 LDB: TIME 22109.5 LOAD: AVG 0.119191 MAX 0.164255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 22109.5 LOAD: AVG 0.119191 MAX 0.164255 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 22109.6 LOAD: AVG 0.119191 MAX 0.164255 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: ============== END OF LOAD BALANCING =============== 22109.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22109.6 PRESSURE: 8501000 278.447 148.103 -283.516 148.103 427.12 74.3157 -283.516 74.3138 -146.328 GPRESSURE: 8501000 219.217 114.528 -234.372 194.373 435.888 105.962 -223.883 40.5533 -6.09833 PRESSAVG: 8501000 18.0604 14.2664 0.793096 14.2664 -29.2194 -13.4145 0.793135 -13.4145 6.00048 GPRESSAVG: 8501000 17.7443 14.81 0.400159 14.0633 -29.1276 -12.7485 0.655423 -13.6299 6.05058 TIMING: 8501000 CPU: 22107.8, 0.00268587/step Wall: 22107.8, 0.00268587/step, 1.11837 hours remaining, 211.093750 MB of memory in use. ENERGY: 8501000 583.0939 1793.9768 1720.0623 96.4146 -212631.8530 18522.0158 0.0000 0.0000 34483.9182 -155432.3715 299.0624 -189916.2897 -155335.5428 299.4670 186.4128 216.3355 562077.5456 -1.7195 -1.7776 PRESSURE: 8502000 127.835 -37.2657 29.0263 -37.2661 72.4408 146.329 29.0261 146.328 -109.215 GPRESSURE: 8502000 144.89 28.7708 49.5091 -91.168 129.411 122.948 16.4957 43.4744 -88.2552 PRESSAVG: 8502000 26.1524 9.03836 -9.51706 9.03832 -3.45509 12.3312 -9.51708 12.3312 -13.2366 GPRESSAVG: 8502000 26.5961 8.89513 -9.33096 9.22847 -3.55017 11.7947 -9.27138 12.5303 -13.3917 TIMING: 8502000 CPU: 22110.4, 0.00257886/step Wall: 22110.4, 0.00257886/step, 1.07309 hours remaining, 211.093750 MB of memory in use. ENERGY: 8502000 599.3315 1776.9330 1733.3174 94.0498 -212374.3309 18339.9605 0.0000 0.0000 34429.9956 -155400.7431 298.5948 -189830.7387 -155307.5196 299.2879 30.3537 62.0152 561916.7820 3.1536 3.2181 PRESSURE: 8503000 139.883 97.5039 90.3846 97.5032 -58.9005 -22.3931 90.3848 -22.3942 341.842 GPRESSURE: 8503000 155.493 32.1225 14.7948 112.07 -28.042 -24.676 204.44 -10.4487 388.803 PRESSAVG: 8503000 16.0607 20.5188 4.79463 20.5188 -13.2193 7.84098 4.7946 7.84098 8.67168 GPRESSAVG: 8503000 15.7034 20.2863 4.61853 20.3596 -13.0381 8.20118 4.6315 7.63422 8.7813 TIMING: 8503000 CPU: 22113, 0.0025614/step Wall: 22113, 0.0025614/step, 1.06511 hours remaining, 211.093750 MB of memory in use. ENERGY: 8503000 575.2469 1769.9663 1752.1099 99.3778 -212384.1692 18473.6855 0.0000 0.0000 34332.2425 -155381.5403 297.7470 -189713.7827 -155292.4799 298.7985 140.9416 172.0845 562303.6724 3.8377 3.8156 PRESSURE: 8504000 189.96 6.64007 97.733 6.63975 147.666 15.4057 97.7336 15.4061 -39.4326 GPRESSURE: 8504000 227.368 -23.1243 78.5081 -31.2758 242.108 134.014 76.1227 54.7216 -68.8717 PRESSAVG: 8504000 16.7617 2.8891 -12.558 2.88906 0.0756773 10.5506 -12.558 10.5506 -20.1233 GPRESSAVG: 8504000 16.983 3.14214 -12.7568 2.88462 0.126045 10.3708 -12.3923 10.6419 -20.145 TIMING: 8504000 CPU: 22115.5, 0.00256422/step Wall: 22115.5, 0.00256422/step, 1.06558 hours remaining, 211.093750 MB of memory in use. ENERGY: 8504000 571.8639 1792.1044 1731.2749 108.6368 -212623.3874 18578.6155 0.0000 0.0000 34432.5682 -155408.3238 298.6171 -189840.8920 -155311.6363 298.8583 99.3977 133.5347 563556.3623 -1.0953 -1.0120 LDB: ============= START OF LOAD BALANCING ============== 22119.6 LDB: ============== END OF LOAD BALANCING =============== 22119.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22119.6 LDB: ============= START OF LOAD BALANCING ============== 22119.8 LDB: Largest compute 5842 load 0.024438 is 20.5% of average load 0.119168 LDB: Average compute 0.001336 is 1.1% of average load 0.119168 LDB: TIME 22119.8 LOAD: AVG 0.119168 MAX 0.164844 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.613 MB LDB: TIME 22119.8 LOAD: AVG 0.119168 MAX 0.164844 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: TIME 22119.8 LOAD: AVG 0.119168 MAX 0.164844 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22119.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22119.8 PRESSURE: 8505000 30.5361 -139.238 115.213 -139.238 46.3054 56.5234 115.214 56.5229 250.164 GPRESSURE: 8505000 63.8935 -168.54 147.988 -115.732 62.4564 8.18724 141.603 104.348 293.691 PRESSAVG: 8505000 4.47196 -15.3748 -3.92611 -15.3747 28.4368 -24.102 -3.92611 -24.102 -26.7741 GPRESSAVG: 8505000 4.65941 -15.4277 -3.79925 -15.1188 28.1782 -23.8884 -4.17231 -23.8472 -26.8217 TIMING: 8505000 CPU: 22118.1, 0.00258696/step Wall: 22118.1, 0.00258696/step, 1.07431 hours remaining, 210.839844 MB of memory in use. ENERGY: 8505000 587.3578 1792.7910 1732.2815 99.9449 -212944.5438 18508.5912 0.0000 0.0000 34696.1028 -155527.4746 300.9026 -190223.5774 -155432.3390 299.5783 109.0019 140.0136 561382.2625 2.0449 2.0053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8505000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8505000 WRITING COORDINATES TO RESTART FILE AT STEP 8505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8506000 -97.6139 43.9981 -71.7914 43.9987 38.4401 76.045 -71.7918 76.044 -126.282 GPRESSURE: 8506000 -92.2361 69.5947 -120.674 1.57878 74.1413 144.167 16.0533 22.1643 -75.8828 PRESSAVG: 8506000 -29.1196 -24.8451 -34.591 -24.8451 3.2152 -9.78107 -34.591 -9.78105 30.3901 GPRESSAVG: 8506000 -29.113 -24.8183 -34.7581 -24.9466 3.21341 -9.90836 -34.2771 -9.77523 30.3926 TIMING: 8506000 CPU: 22121, 0.0028379/step Wall: 22121, 0.0028379/step, 1.17773 hours remaining, 210.910156 MB of memory in use. ENERGY: 8506000 612.6368 1833.1452 1721.8956 100.5057 -211852.9138 18009.9259 0.0000 0.0000 34469.8132 -155104.9914 298.9401 -189574.8047 -155017.7398 299.4761 -61.8186 -31.3258 560788.2569 1.4952 1.4977 PRESSURE: 8507000 -174.812 -143.669 69.1982 -143.671 -59.2184 99.0962 69.1981 99.0963 -80.4532 GPRESSURE: 8507000 -143.936 -71.9315 79.2078 -216.201 -44.9003 161.104 75.2309 109.017 -25.3115 PRESSAVG: 8507000 3.00988 -2.48253 -6.52534 -2.48253 -24.497 -14.5202 -6.5253 -14.5202 27.7595 GPRESSAVG: 8507000 2.98771 -2.44602 -6.54974 -2.54925 -24.2857 -14.1714 -6.69098 -14.8324 27.8176 TIMING: 8507000 CPU: 22123.6, 0.00259252/step Wall: 22123.6, 0.00259252/step, 1.07518 hours remaining, 210.910156 MB of memory in use. ENERGY: 8507000 598.6268 1787.0541 1746.7132 104.7558 -211859.7915 18034.2986 0.0000 0.0000 34726.1485 -154862.1946 301.1632 -189588.3431 -154778.0476 300.0356 -104.8279 -71.3827 562484.8209 2.0908 2.1732 PRESSURE: 8508000 63.9279 -5.70022 62.3251 -5.69997 188.611 -98.125 62.3254 -98.1264 124.539 GPRESSURE: 8508000 27.4989 38.9031 166.404 -16.5829 243.397 7.59807 -48.6269 -24.5999 209.056 PRESSAVG: 8508000 -22.0262 -4.12821 -23.6732 -4.12819 36.9209 -19.2545 -23.6733 -19.2545 -25.6885 GPRESSAVG: 8508000 -21.7819 -4.09328 -23.1504 -3.99607 36.6917 -19.1558 -23.8159 -19.2479 -25.5451 TIMING: 8508000 CPU: 22126.1, 0.00258701/step Wall: 22126.1, 0.00258701/step, 1.07217 hours remaining, 210.910156 MB of memory in use. ENERGY: 8508000 584.3315 1810.4589 1747.4665 103.2518 -212578.9809 18435.7272 0.0000 0.0000 34557.7456 -155339.9994 299.7027 -189897.7450 -155251.2692 299.6958 125.6927 159.9840 561692.1422 -3.5979 -3.5451 LDB: ============= START OF LOAD BALANCING ============== 22130.2 LDB: ============== END OF LOAD BALANCING =============== 22130.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22130.2 LDB: ============= START OF LOAD BALANCING ============== 22130.4 LDB: Largest compute 5842 load 0.026462 is 22.2% of average load 0.119291 LDB: Average compute 0.001334 is 1.1% of average load 0.119291 LDB: TIME 22130.4 LOAD: AVG 0.119291 MAX 0.165289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.891 MB LDB: TIME 22130.4 LOAD: AVG 0.119291 MAX 0.165289 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 22130.4 LOAD: AVG 0.119291 MAX 0.165289 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22130.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22130.5 PRESSURE: 8509000 6.82572 -29.5426 185.483 -29.5428 76.5511 43.4171 185.483 43.4182 32.8588 GPRESSURE: 8509000 -21.9876 -7.92245 249.223 -106.916 164.587 17.5964 121.183 86.4645 78.1101 PRESSAVG: 8509000 3.20311 -0.861415 -26.9574 -0.861439 10.8255 0.014476 -26.9574 0.0144946 13.9583 GPRESSAVG: 8509000 3.39808 -1.40896 -26.7367 -0.687818 10.9357 -0.208264 -27.1805 0.0307974 13.7645 TIMING: 8509000 CPU: 22128.7, 0.00259279/step Wall: 22128.7, 0.00259279/step, 1.07385 hours remaining, 211.613281 MB of memory in use. ENERGY: 8509000 570.6575 1859.2477 1723.2068 99.4187 -212552.9624 18332.6716 0.0000 0.0000 34457.4883 -155510.2718 298.8332 -189967.7601 -155420.4778 299.2158 38.7452 73.5700 561820.5185 9.3289 9.3661 WRITING COORDINATES TO DCD FILE MD.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: 8510000 -163.448 90.2917 -79.2212 90.2915 43.3386 163.099 -79.2214 163.098 -76.0039 GPRESSURE: 8510000 -99.1636 140.299 -83.5714 91.0559 53.4507 75.7851 -154.117 167.064 -44.8259 PRESSAVG: 8510000 -23.5464 5.87391 -18.462 5.87393 20.1872 -25.8695 -18.4619 -25.8695 24.82 GPRESSAVG: 8510000 -23.8658 6.14122 -18.4816 6.06793 20.2151 -26.1111 -18.5192 -25.8484 24.9758 TIMING: 8510000 CPU: 22131.3, 0.00259385/step Wall: 22131.3, 0.00259385/step, 1.07357 hours remaining, 211.613281 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: 8510000 610.4429 1802.6773 1730.0099 106.3124 -212604.2386 18284.3658 0.0000 0.0000 34450.6491 -155619.7812 298.7739 -190070.4302 -155532.4508 298.7465 -65.3709 -30.1796 560838.7390 7.1536 7.1084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8510000 PRESSURE: 8511000 63.2579 -199.872 117.81 -199.872 -141.033 -111.84 117.809 -111.84 -48.4822 GPRESSURE: 8511000 106.068 -155.375 65.4864 -223.564 -88.9149 -84.7109 184.486 -74.2266 -48.8298 PRESSAVG: 8511000 -40.6377 -32.7144 -18.4003 -32.7143 41.3528 -2.28757 -18.4003 -2.28753 5.9495 GPRESSAVG: 8511000 -40.1944 -32.6818 -18.9033 -33.2092 41.3937 -2.14953 -18.0345 -2.10517 5.65876 TIMING: 8511000 CPU: 22133.9, 0.00257495/step Wall: 22133.9, 0.00257495/step, 1.06503 hours remaining, 211.613281 MB of memory in use. ENERGY: 8511000 608.7247 1817.0168 1719.7996 99.9038 -212463.1536 18222.3471 0.0000 0.0000 34530.3540 -155465.0077 299.4651 -189995.3617 -155376.1415 298.7566 -42.0857 -10.5591 562868.2898 2.2215 2.2860 PRESSURE: 8512000 -197.272 149.604 -1.94302 149.607 -101.25 46.4584 -1.94318 46.4592 -292.134 GPRESSURE: 8512000 -143.049 175.99 -16.246 156.297 -113.516 131.808 -62.1531 23.2568 -237.518 PRESSAVG: 8512000 -9.07315 -19.3594 -12.2998 -19.3594 11.2458 -14.1948 -12.2998 -14.1948 -10.0044 GPRESSAVG: 8512000 -9.04591 -19.6171 -12.0304 -19.2509 11.0695 -14.2475 -12.0668 -14.6326 -9.92987 TIMING: 8512000 CPU: 22136.5, 0.00257174/step Wall: 22136.5, 0.00257174/step, 1.06299 hours remaining, 211.613281 MB of memory in use. ENERGY: 8512000 660.4331 1828.9678 1738.4061 97.2689 -212597.9158 18133.7833 0.0000 0.0000 34461.0027 -155678.0538 298.8637 -190139.0566 -155579.3255 298.5922 -196.8855 -164.6943 562666.3875 -2.6106 -2.6354 LDB: ============= START OF LOAD BALANCING ============== 22140.5 LDB: ============== END OF LOAD BALANCING =============== 22140.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22140.5 LDB: ============= START OF LOAD BALANCING ============== 22140.8 LDB: Largest compute 5842 load 0.026420 is 22.2% of average load 0.119171 LDB: Average compute 0.001338 is 1.1% of average load 0.119171 LDB: TIME 22140.8 LOAD: AVG 0.119171 MAX 0.163952 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 22140.8 LOAD: AVG 0.119171 MAX 0.163952 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 22140.8 LOAD: AVG 0.119171 MAX 0.163952 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 22140.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22140.8 PRESSURE: 8513000 -108.12 22.7614 -43.7301 22.7625 164.687 -16.3875 -43.7294 -16.3875 90.4007 GPRESSURE: 8513000 -125.772 -25.0151 33.3556 41.6377 235.553 -47.9596 -75.1616 48.9605 133.345 PRESSAVG: 8513000 2.28476 0.233088 12.2953 0.233088 15.2904 -9.73809 12.2953 -9.73807 -3.36604 GPRESSAVG: 8513000 2.05686 0.406126 12.5538 0.596867 15.4754 -10.0956 11.8703 -9.34542 -3.36018 TIMING: 8513000 CPU: 22139, 0.00256944/step Wall: 22139, 0.00256944/step, 1.06132 hours remaining, 212.324219 MB of memory in use. ENERGY: 8513000 616.4872 1846.1313 1758.7560 100.3685 -212668.4506 18507.5652 0.0000 0.0000 34420.0475 -155419.0948 298.5085 -189839.1424 -155327.1946 299.0999 48.9892 81.0422 560916.8151 4.7364 4.7240 PRESSURE: 8514000 2.25113 261.397 45.5262 261.396 86.2586 108.962 45.5258 108.962 -53.8564 GPRESSURE: 8514000 56.0763 149.96 -10.869 241.551 132.59 196.534 69.4534 74.9592 -58.1504 PRESSAVG: 8514000 -14.3094 15.989 5.30578 15.989 6.91276 -11.1649 5.30582 -11.1648 1.42004 GPRESSAVG: 8514000 -14.1252 15.8428 5.2853 15.6114 6.90264 -10.8713 5.2758 -11.5943 1.26221 TIMING: 8514000 CPU: 22141.6, 0.00256442/step Wall: 22141.6, 0.00256442/step, 1.05854 hours remaining, 212.394531 MB of memory in use. ENERGY: 8514000 605.2388 1767.8534 1754.9597 99.8518 -212553.9613 18345.8638 0.0000 0.0000 34500.2043 -155479.9894 299.2037 -189980.1938 -155386.1100 299.0407 11.5511 43.5054 562874.1344 -1.9922 -1.9868 PRESSURE: 8515000 -199.636 176.516 -72.1 176.516 -10.469 49.9125 -72.1001 49.9134 -134.092 GPRESSURE: 8515000 -196.856 70.1846 -70.2978 229.474 69.7074 -13.5626 -136.55 199.691 -114.076 PRESSAVG: 8515000 7.31733 -0.147474 -9.50516 -0.147535 24.9142 0.678521 -9.50518 0.678517 -18.8961 GPRESSAVG: 8515000 7.37128 0.23311 -9.89113 -0.272221 24.9535 0.101939 -9.13092 1.20138 -18.7508 TIMING: 8515000 CPU: 22144.2, 0.00257093/step Wall: 22144.2, 0.00257093/step, 1.06051 hours remaining, 212.394531 MB of memory in use. ENERGY: 8515000 615.3623 1768.6649 1714.3560 104.0177 -212374.5324 18194.1014 0.0000 0.0000 34413.4752 -155564.5549 298.4515 -189978.0301 -155463.4282 298.8864 -114.7325 -80.4082 562267.3641 4.4451 4.5246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8515000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8515000 WRITING COORDINATES TO RESTART FILE AT STEP 8515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8516000 1.13512 -32.1568 -27.7015 -32.158 -7.59694 51.2745 -27.7009 51.2737 -25.3231 GPRESSURE: 8516000 82.4098 -124.297 -9.95104 -38.4572 -18.9087 0.910985 -47.5746 103.32 7.99464 PRESSAVG: 8516000 6.96713 -1.46889 -7.70771 -1.46889 -5.59783 41.9528 -7.70769 41.9528 -13.4276 GPRESSAVG: 8516000 6.90289 -1.56304 -7.96064 -1.21736 -5.6629 41.9963 -7.44057 41.8765 -13.4419 TIMING: 8516000 CPU: 22146.9, 0.00274801/step Wall: 22146.9, 0.00274801/step, 1.13279 hours remaining, 212.394531 MB of memory in use. ENERGY: 8516000 576.9716 1794.9551 1704.7790 96.6478 -212416.6353 18200.5183 0.0000 0.0000 34488.7875 -155553.9759 299.1047 -190042.7634 -155458.0020 298.2319 -10.5950 23.8319 560732.9893 -4.0194 -4.0673 LDB: ============= START OF LOAD BALANCING ============== 22151 LDB: ============== END OF LOAD BALANCING =============== 22151 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22151 LDB: ============= START OF LOAD BALANCING ============== 22151.2 LDB: Largest compute 5842 load 0.027143 is 22.8% of average load 0.119168 LDB: Average compute 0.001341 is 1.1% of average load 0.119168 LDB: TIME 22151.2 LOAD: AVG 0.119168 MAX 0.165938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.188 MB LDB: TIME 22151.2 LOAD: AVG 0.119168 MAX 0.165938 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.203 MB LDB: TIME 22151.2 LOAD: AVG 0.119168 MAX 0.165938 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.203 MB LDB: ============== END OF LOAD BALANCING =============== 22151.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22151.2 PRESSURE: 8517000 -247.182 -49.6576 179.581 -49.6588 -121.684 68.6467 179.581 68.6459 -292.085 GPRESSURE: 8517000 -193.801 13.2784 151.335 -45.9678 -116.744 33.8923 113.692 39.5528 -254.58 PRESSAVG: 8517000 0.499446 17.3938 10.6746 17.3937 18.9545 17.7236 10.6746 17.7236 -15.0043 GPRESSAVG: 8517000 0.50086 17.6151 11.0903 17.0347 18.5766 17.9627 10.4834 17.8883 -14.9137 TIMING: 8517000 CPU: 22149.5, 0.00258741/step Wall: 22149.5, 0.00258741/step, 1.06587 hours remaining, 211.554688 MB of memory in use. ENERGY: 8517000 598.1511 1766.3964 1720.9455 103.4329 -212367.0188 18098.4736 0.0000 0.0000 34458.3167 -155621.3027 298.8404 -190079.6193 -155531.8689 298.4762 -220.3172 -188.3752 562468.2455 1.4832 1.3879 PRESSURE: 8518000 85.989 19.5566 -30.3307 19.5572 -62.2254 35.5561 -30.33 35.556 214.753 GPRESSURE: 8518000 148.813 97.0956 37.1077 -68.9206 -22.9297 45.5194 -56.3378 51.404 213.125 PRESSAVG: 8518000 -23.0617 -33.4658 4.81439 -33.4658 1.83213 9.699 4.8144 9.69894 1.17653 GPRESSAVG: 8518000 -23.3666 -33.5155 5.05021 -33.4582 2.22271 9.66935 4.09783 9.46083 1.08304 TIMING: 8518000 CPU: 22152.1, 0.00257157/step Wall: 22152.1, 0.00257157/step, 1.05863 hours remaining, 211.554688 MB of memory in use. ENERGY: 8518000 599.5807 1773.1763 1736.9586 97.8700 -212249.3852 18280.8238 0.0000 0.0000 34499.3187 -155261.6572 299.1960 -189760.9758 -155163.4382 299.6371 79.5054 113.0026 560763.6954 -6.6844 -6.6870 PRESSURE: 8519000 -181.253 -27.1654 -124.171 -27.1662 69.1871 -13.8936 -124.17 -13.8942 36.6247 GPRESSURE: 8519000 -112.805 -103.888 -91.3013 58.8463 60.9781 25.164 -105.795 30.7305 76.6535 PRESSAVG: 8519000 -34.7604 21.2572 -5.20733 21.2572 44.2619 13.6331 -5.2073 13.633 -9.27583 GPRESSAVG: 8519000 -34.9217 20.9127 -4.8957 21.5619 44.0435 13.4515 -4.93984 13.9914 -9.16841 TIMING: 8519000 CPU: 22154.7, 0.00256444/step Wall: 22154.7, 0.00256444/step, 1.05498 hours remaining, 211.554688 MB of memory in use. ENERGY: 8519000 601.0622 1784.3075 1727.5395 103.7177 -211905.9112 18045.7982 0.0000 0.0000 34363.0470 -155280.4391 298.0142 -189643.4861 -155193.8967 299.5794 -25.1471 8.2754 562474.2558 0.0752 -0.0155 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8520000 WRITING COORDINATES TO RESTART FILE AT STEP 8520000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8520000 86.3845 -62.8402 -31.9999 -62.84 30.6974 5.82899 -31.9999 5.82937 -107.19 GPRESSURE: 8520000 132.612 -76.2206 -124.251 11.7318 50.1345 12.6593 64.155 -50.7482 -76.7611 PRESSAVG: 8520000 -26.7022 -0.395397 -6.78836 -0.395414 -7.54946 14.4151 -6.78842 14.415 35.8178 GPRESSAVG: 8520000 -26.6288 -0.387648 -6.97737 -0.888683 -7.52193 14.5718 -6.78292 14.0651 35.8428 TIMING: 8520000 CPU: 22157.2, 0.00258524/step Wall: 22157.2, 0.00258524/step, 1.06282 hours remaining, 211.554688 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: 8520000 630.8537 1782.2562 1709.3596 105.2394 -212167.1485 18250.7107 0.0000 0.0000 34470.6538 -155218.0751 298.9474 -189688.7289 -155127.8577 299.8649 3.2975 35.3286 561412.5792 0.5221 0.5640 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 ============== 22161.3 LDB: ============== END OF LOAD BALANCING =============== 22161.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22161.3 LDB: ============= START OF LOAD BALANCING ============== 22161.5 LDB: Largest compute 5842 load 0.025257 is 21.2% of average load 0.119164 LDB: Average compute 0.001340 is 1.1% of average load 0.119164 LDB: TIME 22161.5 LOAD: AVG 0.119164 MAX 0.165265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.094 MB LDB: TIME 22161.5 LOAD: AVG 0.119164 MAX 0.165265 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.113 MB LDB: TIME 22161.5 LOAD: AVG 0.119164 MAX 0.165265 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22161.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22161.5 PRESSURE: 8521000 -326.383 -80.2507 -162.892 -80.2513 -83.6079 83.2261 -162.891 83.2276 -214.506 GPRESSURE: 8521000 -292.273 45.142 -184.376 -159.719 -47.0835 174.102 -139.14 77.5627 -190.922 PRESSAVG: 8521000 -18.6482 -26.4765 20.1521 -26.4764 14.9592 -30.1306 20.152 -30.1306 11.9923 GPRESSAVG: 8521000 -18.7006 -26.5061 20.2364 -26.5742 15.1785 -30.2962 19.8954 -29.8305 11.8578 TIMING: 8521000 CPU: 22159.8, 0.00258294/step Wall: 22159.8, 0.00258294/step, 1.06116 hours remaining, 210.714844 MB of memory in use. ENERGY: 8521000 621.9818 1795.9871 1733.0248 115.1192 -212248.6495 17980.5528 0.0000 0.0000 34238.2830 -155763.7008 296.9321 -190001.9838 -155664.0783 298.8965 -208.1655 -176.7595 562062.2317 2.7678 2.7786 PRESSURE: 8522000 -79.1745 -12.5603 33.7887 -12.562 -96.9888 98.3721 33.7878 98.3714 163.678 GPRESSURE: 8522000 -62.4712 -8.55897 61.6323 -32.608 -32.8921 182.271 103.366 36.0212 181.782 PRESSAVG: 8522000 0.869762 -5.50017 4.21052 -5.50018 3.50203 -34.5494 4.21054 -34.5494 -8.56344 GPRESSAVG: 8522000 1.16743 -5.37831 4.031 -5.46449 3.527 -34.3384 4.14354 -34.7541 -8.45925 TIMING: 8522000 CPU: 22162.4, 0.00256735/step Wall: 22162.4, 0.00256735/step, 1.05404 hours remaining, 210.917969 MB of memory in use. ENERGY: 8522000 597.9825 1738.4264 1708.0436 98.2677 -212560.3282 18311.5944 0.0000 0.0000 34442.8535 -155663.1601 298.7063 -190106.0136 -155570.5219 297.8883 -4.1617 28.8063 561409.2351 -1.3972 -1.2549 PRESSURE: 8523000 -53.09 -149 60.5226 -149 87.5778 -95.6151 60.522 -95.6141 -159.527 GPRESSURE: 8523000 17.3274 -164.707 48.1289 -128.787 81.0152 -101.959 116.335 -105.83 -129.321 PRESSAVG: 8523000 16.5402 14.8919 -17.7771 14.8919 -5.18653 -20.7616 -17.7771 -20.7616 8.39036 GPRESSAVG: 8523000 16.4016 14.2741 -18.2251 15.2675 -5.33319 -21.2642 -17.3871 -20.4947 8.68739 TIMING: 8523000 CPU: 22165, 0.0025658/step Wall: 22165, 0.0025658/step, 1.05269 hours remaining, 210.917969 MB of memory in use. ENERGY: 8523000 582.4565 1795.5228 1739.5667 101.7979 -212448.1741 18219.1922 0.0000 0.0000 34468.5238 -155541.1142 298.9289 -190009.6381 -155449.4429 298.7626 -41.6797 -10.3263 562727.0346 6.5813 6.5853 PRESSURE: 8524000 -104.11 -141.199 -68.7659 -141.201 1.00652 6.2762 -68.766 6.27573 -88.0518 GPRESSURE: 8524000 -25.2845 -133.829 -81.6719 -125.753 32.2396 28.2208 -116.8 -17.3501 -105.22 PRESSAVG: 8524000 -3.21921 -22.1679 14.0664 -22.168 38.0235 5.06887 14.0664 5.06887 -19.7233 GPRESSAVG: 8524000 -3.06407 -21.55 13.876 -22.4317 38.2276 5.71726 13.7504 4.81935 -19.9668 TIMING: 8524000 CPU: 22167.5, 0.00257205/step Wall: 22167.5, 0.00257205/step, 1.05454 hours remaining, 210.917969 MB of memory in use. ENERGY: 8524000 615.1853 1832.6633 1710.8399 112.4779 -212377.6968 18135.8526 0.0000 0.0000 34555.2991 -155415.3787 299.6815 -189970.6777 -155319.7740 299.2385 -63.7183 -32.7550 562241.5287 5.0270 5.0656 LDB: ============= START OF LOAD BALANCING ============== 22171.6 LDB: ============== END OF LOAD BALANCING =============== 22171.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22171.6 LDB: ============= START OF LOAD BALANCING ============== 22171.8 LDB: Largest compute 5842 load 0.026096 is 21.9% of average load 0.119153 LDB: Average compute 0.001341 is 1.1% of average load 0.119153 LDB: TIME 22171.8 LOAD: AVG 0.119153 MAX 0.166248 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 22171.8 LOAD: AVG 0.119153 MAX 0.166248 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: TIME 22171.8 LOAD: AVG 0.119153 MAX 0.166248 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22171.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22171.8 PRESSURE: 8525000 -219.389 -69.2719 56.8616 -69.2714 -114.871 170.369 56.862 170.37 -53.7127 GPRESSURE: 8525000 -219.143 -14.6978 113.268 -121.048 -49.9616 125.677 67.0543 209.443 -26.8136 PRESSAVG: 8525000 -9.62522 -16.5937 10.3341 -16.5937 -16.9282 -13.4837 10.3341 -13.4838 22.7851 GPRESSAVG: 8525000 -9.50808 -16.384 10.8005 -16.7361 -17.0805 -13.5603 10.3866 -13.4737 22.999 TIMING: 8525000 CPU: 22170.1, 0.00258526/step Wall: 22170.1, 0.00258526/step, 1.05924 hours remaining, 210.773438 MB of memory in use. ENERGY: 8525000 590.8308 1789.9580 1733.4180 106.3693 -212326.8460 18206.7146 0.0000 0.0000 34377.4936 -155522.0617 298.1395 -189899.5553 -155427.1031 298.8182 -129.3244 -98.6394 562462.1969 -1.2561 -1.1965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8525000 WRITING VELOCITIES TO RESTART FILE AT STEP 8525000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8525000 WRITING COORDINATES TO RESTART FILE AT STEP 8525000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8526000 -4.59334 14.7195 79.7084 14.7196 -181.543 59.2171 79.7086 59.2164 -44.6638 GPRESSURE: 8526000 42.4439 -5.14326 62.4852 -56.6306 -115.682 66.0484 63.7731 83.2424 -49.3952 PRESSAVG: 8526000 -12.2251 -13.0883 -2.74964 -13.0882 4.68172 -33.2544 -2.74963 -33.2544 -3.33757 GPRESSAVG: 8526000 -12.6062 -13.3814 -3.17567 -12.9518 4.89629 -33.3563 -2.45726 -32.7987 -2.94401 TIMING: 8526000 CPU: 22172.7, 0.00258052/step Wall: 22172.7, 0.00258052/step, 1.05658 hours remaining, 210.773438 MB of memory in use. ENERGY: 8526000 562.9558 1790.1982 1730.8240 96.9420 -212589.6473 18346.2497 0.0000 0.0000 34531.3720 -155531.1057 299.4740 -190062.4777 -155440.9646 298.8592 -76.9333 -40.8776 562072.2464 -3.6270 -3.5513 PRESSURE: 8527000 -73.5065 -12.9179 -16.6683 -12.919 118.663 136.005 -16.6687 136.006 8.76423 GPRESSURE: 8527000 -64.1867 74.5244 18.8447 -87.4512 132.864 92.5414 -45.0699 210.618 76.3759 PRESSAVG: 8527000 -3.85525 -8.68604 -15.8381 -8.68608 3.40343 19.5289 -15.8381 19.5289 -7.95809 GPRESSAVG: 8527000 -3.90304 -9.0236 -15.3397 -8.35935 3.5622 19.5912 -16.4764 19.49 -7.95546 TIMING: 8527000 CPU: 22175.3, 0.00256765/step Wall: 22175.3, 0.00256765/step, 1.0506 hours remaining, 210.773438 MB of memory in use. ENERGY: 8527000 639.4956 1760.6300 1717.5556 98.0954 -212512.8761 18328.5058 0.0000 0.0000 34484.0169 -155484.5768 299.0633 -189968.5937 -155392.4421 298.9466 17.9736 48.3511 562864.8003 -2.8033 -2.7654 PRESSURE: 8528000 -215.186 96.4389 -154.379 96.4399 -200.768 -0.956928 -154.381 -0.956472 33.8985 GPRESSURE: 8528000 -172.528 99.7549 -96.0814 123.067 -180.967 -73.4922 -156.944 19.504 69.0346 PRESSAVG: 8528000 -19.9243 -9.34862 -4.44132 -9.34865 -20.8225 -1.47169 -4.4413 -1.47169 57.1065 GPRESSAVG: 8528000 -19.8772 -9.69364 -4.87252 -9.29966 -20.9248 -1.59246 -3.92541 -1.39526 56.9414 TIMING: 8528000 CPU: 22177.8, 0.00256455/step Wall: 22177.8, 0.00256455/step, 1.04862 hours remaining, 210.773438 MB of memory in use. ENERGY: 8528000 641.4794 1807.1613 1704.0425 96.7029 -212593.4309 18265.3926 0.0000 0.0000 34646.6274 -155432.0248 300.4735 -190078.6522 -155335.4487 299.4605 -127.3519 -94.8201 560841.3873 5.4532 5.3798 LDB: ============= START OF LOAD BALANCING ============== 22181.9 LDB: ============== END OF LOAD BALANCING =============== 22181.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22181.9 LDB: ============= START OF LOAD BALANCING ============== 22182.1 LDB: Largest compute 5842 load 0.025998 is 21.8% of average load 0.119168 LDB: Average compute 0.001340 is 1.1% of average load 0.119168 LDB: TIME 22182.1 LOAD: AVG 0.119168 MAX 0.166944 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.824 MB LDB: TIME 22182.1 LOAD: AVG 0.119168 MAX 0.166944 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.895 MB LDB: TIME 22182.1 LOAD: AVG 0.119168 MAX 0.166944 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22182.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22182.1 PRESSURE: 8529000 -279.131 182.068 62.0893 182.068 -281.516 -57.7243 62.0904 -57.7224 -473.059 GPRESSURE: 8529000 -234.032 30.8373 115.187 183.391 -309.21 -105.851 62.4237 -45.5209 -392.473 PRESSAVG: 8529000 15.3374 17.3961 8.62635 17.3961 -13.5019 -42.9695 8.62635 -42.9695 1.51292 GPRESSAVG: 8529000 15.2139 17.3723 8.58026 17.2197 -13.6272 -42.5804 8.32548 -43.3738 1.71539 TIMING: 8529000 CPU: 22180.4, 0.00257915/step Wall: 22180.4, 0.00257915/step, 1.05387 hours remaining, 213.531250 MB of memory in use. ENERGY: 8529000 593.9042 1751.4504 1721.0847 98.5537 -211598.2985 17563.0609 0.0000 0.0000 34610.5085 -155259.7360 300.1603 -189870.2446 -155163.2328 299.3174 -344.5687 -311.9052 561024.0210 1.1162 1.1007 PRESSURE: 8530000 -98.5843 -36.7608 -16.301 -36.7612 -123.766 25.2987 -16.3008 25.2989 -310.908 GPRESSURE: 8530000 -71.2085 -22.807 5.69339 -7.91721 -53.8367 -26.2523 12.0499 40.7034 -309.542 PRESSAVG: 8530000 4.89164 -11.8383 -8.86508 -11.8383 -3.35426 2.73507 -8.86507 2.73507 4.86743 GPRESSAVG: 8530000 4.69285 -11.6807 -8.76961 -12.0797 -3.36418 2.52456 -8.8319 2.80508 4.74001 TIMING: 8530000 CPU: 22183, 0.00255799/step Wall: 22183, 0.00255799/step, 1.04451 hours remaining, 213.531250 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: 8530000 578.4401 1773.7419 1726.8883 101.7167 -211577.5035 17964.1646 0.0000 0.0000 34444.1109 -154988.4410 298.7172 -189432.5519 -154897.3929 299.7450 -177.7528 -144.8622 563386.6738 2.1349 2.0229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8530000 WRITING COORDINATES TO DCD FILE MD.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 215.922 51.0337 130.452 51.0337 99.0983 -162.938 130.451 -162.938 -112.539 GPRESSURE: 8531000 293.919 8.97671 86.5615 78.759 162.948 -179.169 92.0169 -150.288 -151.879 PRESSAVG: 8531000 -34.6076 -17.2284 -17.7223 -17.2284 14.441 14.9315 -17.7223 14.9314 12.7433 GPRESSAVG: 8531000 -34.5413 -17.0698 -17.7628 -17.0111 14.6571 14.8472 -17.7397 14.5882 12.5772 TIMING: 8531000 CPU: 22185.6, 0.00263117/step Wall: 22185.6, 0.00263117/step, 1.07366 hours remaining, 213.531250 MB of memory in use. ENERGY: 8531000 570.6900 1758.9802 1745.8452 89.3927 -212081.7027 18557.9625 0.0000 0.0000 34548.3233 -154810.5088 299.6210 -189358.8321 -154716.0512 299.8867 67.4936 101.6626 565063.7922 -2.4744 -2.4357 PRESSURE: 8532000 -96.5478 -164.741 109.908 -164.74 -205.87 -36.4105 109.908 -36.4133 -40.3215 GPRESSURE: 8532000 -56.7418 -75.9674 171.627 -177.614 -175.164 16.4399 29.2716 -52.9404 -8.59417 PRESSAVG: 8532000 41.1677 -3.70872 -10.1739 -3.70868 4.39734 -1.48276 -10.1739 -1.48277 -15.55 GPRESSAVG: 8532000 41.3439 -3.98538 -10.1106 -4.13358 4.39321 -1.24075 -9.85535 -1.38826 -15.5901 TIMING: 8532000 CPU: 22188.2, 0.00257008/step Wall: 22188.2, 0.00257008/step, 1.04802 hours remaining, 213.531250 MB of memory in use. ENERGY: 8532000 610.2643 1803.4913 1727.7587 92.3514 -211576.4746 17982.1169 0.0000 0.0000 34821.2280 -154539.2642 301.9877 -189360.4922 -154442.0324 301.3696 -114.2463 -80.1666 563257.4263 10.0050 10.0490 LDB: ============= START OF LOAD BALANCING ============== 22192.2 LDB: ============== END OF LOAD BALANCING =============== 22192.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22192.2 LDB: ============= START OF LOAD BALANCING ============== 22192.5 LDB: Largest compute 5842 load 0.026905 is 22.6% of average load 0.119252 LDB: Average compute 0.001345 is 1.1% of average load 0.119252 LDB: TIME 22192.5 LOAD: AVG 0.119252 MAX 0.165508 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.578 MB LDB: TIME 22192.5 LOAD: AVG 0.119252 MAX 0.165508 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.656 MB LDB: TIME 22192.5 LOAD: AVG 0.119252 MAX 0.165508 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22192.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22192.5 PRESSURE: 8533000 21.5147 224.914 41.1862 224.914 105.124 -6.40479 41.1868 -6.40484 -91.938 GPRESSURE: 8533000 41.6868 171.44 96.2599 269.251 108.695 42.76 -4.12732 -4.80859 -10.5455 PRESSAVG: 8533000 34.6909 -9.90523 11.6902 -9.90527 -13.6616 -36.6918 11.6903 -36.6918 -26.0126 GPRESSAVG: 8533000 34.807 -9.79857 12.0403 -9.71439 -13.8717 -36.7858 11.127 -36.2034 -25.7117 TIMING: 8533000 CPU: 22190.7, 0.00258651/step Wall: 22190.7, 0.00258651/step, 1.054 hours remaining, 210.070312 MB of memory in use. ENERGY: 8533000 606.7352 1748.9802 1747.3733 89.9740 -212007.2841 18158.7505 0.0000 0.0000 34794.8168 -154860.6540 301.7587 -189655.4708 -154770.6232 300.9098 11.5670 46.6122 562368.8323 -1.6611 -1.5921 PRESSURE: 8534000 15.1758 93.9382 156.605 93.9366 89.616 62.1385 156.605 62.1377 50.071 GPRESSURE: 8534000 49.5979 52.3096 196.988 58.9826 151.136 67.7779 170.282 108.115 42.9612 PRESSAVG: 8534000 -16.7086 -6.23824 -1.01152 -6.23827 22.2553 3.81136 -1.01153 3.81133 1.34153 GPRESSAVG: 8534000 -16.3917 -6.27784 -1.27002 -5.88178 21.9755 3.3138 -0.919987 3.51809 1.38622 TIMING: 8534000 CPU: 22193.3, 0.00257118/step Wall: 22193.3, 0.00257118/step, 1.04704 hours remaining, 210.070312 MB of memory in use. ENERGY: 8534000 646.6469 1797.0866 1732.6815 90.0018 -212597.4623 18481.2953 0.0000 0.0000 34607.7767 -155241.9736 300.1366 -189849.7503 -155154.7198 300.7281 51.6209 81.2316 561336.3000 2.2961 2.3234 PRESSURE: 8535000 67.3877 63.4678 69.5412 63.4682 -42.9768 27.2368 69.5396 27.2369 144.757 GPRESSURE: 8535000 94.7958 61.2755 181.228 88.0554 -11.1479 65.8681 -12.4469 -39.2853 181.69 PRESSAVG: 8535000 50.163 -16.7646 -13.752 -16.7646 3.92322 -25.5009 -13.752 -25.501 -56.8216 GPRESSAVG: 8535000 50.1332 -17.0621 -13.8718 -16.3872 3.96783 -25.3652 -13.79 -25.3453 -56.791 TIMING: 8535000 CPU: 22195.9, 0.00256923/step Wall: 22195.9, 0.00256923/step, 1.04553 hours remaining, 210.070312 MB of memory in use. ENERGY: 8535000 607.4173 1781.0222 1750.7911 88.8584 -212520.6053 18297.7543 0.0000 0.0000 34577.8252 -155416.9369 299.8768 -189994.7621 -155325.7475 299.7599 56.3893 88.4459 560894.5533 -0.9118 -0.8967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8535000 WRITING COORDINATES TO DCD FILE MD.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 -192.005 -41.3536 -46.3268 -41.3532 -150.432 -33.2064 -46.3277 -33.208 -117.212 GPRESSURE: 8536000 -143.881 1.89227 -51.2137 -88.5348 -141.47 -72.2688 -74.6413 11.6071 -73.4296 PRESSAVG: 8536000 35.5267 18.1001 -14.4481 18.1001 9.60664 -6.54545 -14.4481 -6.54544 -12.394 GPRESSAVG: 8536000 35.5775 18.3785 -14.6868 17.2724 9.55073 -6.25085 -14.2913 -6.65649 -12.2966 TIMING: 8536000 CPU: 22198.8, 0.00293151/step Wall: 22198.8, 0.00293151/step, 1.19215 hours remaining, 210.070312 MB of memory in use. ENERGY: 8536000 647.1461 1788.0770 1723.4973 91.4160 -212099.9295 18069.0359 0.0000 0.0000 34349.3624 -155431.3947 297.8955 -189780.7571 -155343.1217 299.5844 -153.2166 -119.5935 562785.2119 10.9131 10.9439 LDB: ============= START OF LOAD BALANCING ============== 22202.9 LDB: ============== END OF LOAD BALANCING =============== 22202.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22202.9 LDB: ============= START OF LOAD BALANCING ============== 22203.1 LDB: Largest compute 5842 load 0.024909 is 20.9% of average load 0.119208 LDB: Average compute 0.001342 is 1.1% of average load 0.119208 LDB: TIME 22203.1 LOAD: AVG 0.119208 MAX 0.164748 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 22203.1 LOAD: AVG 0.119208 MAX 0.164748 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.168 MB LDB: TIME 22203.1 LOAD: AVG 0.119208 MAX 0.164748 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22203.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22203.1 PRESSURE: 8537000 36.2752 20.5474 -129.319 20.5489 35.2235 3.72839 -129.319 3.72704 -75.5691 GPRESSURE: 8537000 64.2046 11.4488 -90.4327 39.3676 14.1587 9.80247 -108.828 65.0595 13.1109 PRESSAVG: 8537000 12.3597 -7.97373 -29.3662 -7.97372 17.2052 4.8988 -29.3662 4.89875 -29.0979 GPRESSAVG: 8537000 12.3475 -7.93728 -29.1554 -7.55378 17.2591 4.39082 -30.0327 4.81067 -29.1563 TIMING: 8537000 CPU: 22201.4, 0.00258935/step Wall: 22201.4, 0.00258935/step, 1.05228 hours remaining, 210.332031 MB of memory in use. ENERGY: 8537000 594.0154 1830.0599 1725.3676 99.2686 -212415.3740 18221.8861 0.0000 0.0000 34466.7277 -155478.0487 298.9133 -189944.7764 -155381.0676 299.0674 -1.3568 30.4914 562935.1084 0.1557 0.1501 PRESSURE: 8538000 8.14246 -66.076 -44.8142 -66.076 -83.1779 -82.3856 -44.8123 -82.385 116.028 GPRESSURE: 8538000 43.1922 -58.6557 -71.0087 -113.083 -50.4656 -197.877 -97.687 21.991 137.311 PRESSAVG: 8538000 -1.47772 -17.792 2.61385 -17.7919 -5.03416 10.2354 2.61387 10.2354 -4.05777 GPRESSAVG: 8538000 -1.19129 -18.3903 2.07743 -17.7147 -5.22354 10.1387 2.7443 10.1271 -3.98547 TIMING: 8538000 CPU: 22204, 0.00256853/step Wall: 22204, 0.00256853/step, 1.04311 hours remaining, 210.332031 MB of memory in use. ENERGY: 8538000 599.0267 1780.0480 1760.2692 98.4184 -212226.8335 18216.0588 0.0000 0.0000 34376.9870 -155396.0253 298.1351 -189773.0123 -155304.0956 299.6043 13.6644 43.3460 560920.6832 -3.5232 -3.4668 PRESSURE: 8539000 374.549 -44.322 -73.9212 -44.3219 249.232 -43.3547 -73.9202 -43.3561 84.043 GPRESSURE: 8539000 371.874 -34.7122 -50.9376 -61.1463 295.765 -48.8095 -79.2743 -16.7015 124.573 PRESSAVG: 8539000 11.7735 -3.57872 23.3439 -3.5787 38.7528 3.42823 23.3439 3.42829 -51.3563 GPRESSAVG: 8539000 11.4038 -3.41584 23.2691 -3.5967 39.12 3.53433 23.8034 3.49074 -51.6865 TIMING: 8539000 CPU: 22206.6, 0.00257372/step Wall: 22206.6, 0.00257372/step, 1.0445 hours remaining, 210.332031 MB of memory in use. ENERGY: 8539000 570.9259 1781.6941 1731.5795 95.4645 -212635.1669 18556.1806 0.0000 0.0000 34180.5247 -155718.7976 296.4312 -189899.3223 -155632.6338 299.1523 235.9414 264.0707 561056.5644 -0.2767 -0.3876 PRESSURE: 8540000 -2.10886 -190.616 44.0244 -190.617 -293.317 -69.2853 44.0257 -69.2845 -167.369 GPRESSURE: 8540000 -31.5333 -190.09 -35.2537 -133.359 -251.997 -157.654 95.9573 -57.8348 -79.3134 PRESSAVG: 8540000 3.59101 -5.938 11.9638 -5.93802 36.7895 -13.0262 11.9637 -13.0263 -20.9781 GPRESSAVG: 8540000 3.69816 -5.36481 12.2236 -6.19871 36.3137 -13.2854 12.2882 -12.5232 -20.8365 TIMING: 8540000 CPU: 22209.1, 0.00256935/step Wall: 22209.1, 0.00256935/step, 1.04201 hours remaining, 210.332031 MB of memory 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 579.3196 1807.7396 1723.7527 96.9591 -212492.5340 18087.3550 0.0000 0.0000 34460.9771 -155736.4308 298.8635 -190197.4079 -155647.3554 298.3452 -154.2650 -120.9477 562044.7121 6.4675 6.3918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8540000 WRITING COORDINATES TO DCD FILE MD.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 ============== 22213.2 LDB: ============== END OF LOAD BALANCING =============== 22213.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22213.2 LDB: ============= START OF LOAD BALANCING ============== 22213.4 LDB: Largest compute 5842 load 0.026529 is 22.3% of average load 0.119232 LDB: Average compute 0.001345 is 1.1% of average load 0.119232 LDB: TIME 22213.4 LOAD: AVG 0.119232 MAX 0.162793 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 22213.4 LOAD: AVG 0.119232 MAX 0.162793 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 22213.4 LOAD: AVG 0.119232 MAX 0.162793 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22213.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22213.4 PRESSURE: 8541000 -164.906 -93.0523 8.38872 -93.0515 -247.53 16.562 8.38869 16.5612 -281.432 GPRESSURE: 8541000 -111.151 -108.409 82.3171 -39.8414 -245.858 41.5361 -2.05628 -1.03164 -234.756 PRESSAVG: 8541000 12.189 -3.81199 -4.41595 -3.81199 -12.1611 1.05913 -4.41595 1.05917 7.49626 GPRESSAVG: 8541000 11.9009 -4.21573 -3.79926 -3.70022 -11.8927 1.74733 -5.11479 0.385746 7.32042 TIMING: 8541000 CPU: 22211.7, 0.00260363/step Wall: 22211.7, 0.00260363/step, 1.05519 hours remaining, 211.671875 MB of memory in use. ENERGY: 8541000 577.7541 1810.0411 1720.8590 105.1871 -212385.8241 18003.1184 0.0000 0.0000 34639.5003 -155529.3641 300.4117 -190168.8644 -155435.7033 299.1067 -231.2893 -197.2554 561397.7143 2.5080 2.4429 PRESSURE: 8542000 -65.7499 -204.065 35.9794 -204.063 130.74 -38.255 35.9795 -38.254 69.7899 GPRESSURE: 8542000 -40.0266 -125.607 98.2427 -240.171 187.488 -20.0589 10.3223 77.9779 97.6265 PRESSAVG: 8542000 -3.93122 12.6933 5.12605 12.6934 17.3387 3.65076 5.12603 3.6508 -27.352 GPRESSAVG: 8542000 -3.69294 12.6366 5.08309 12.4273 17.1825 3.50746 5.31902 3.61226 -27.2929 TIMING: 8542000 CPU: 22214.3, 0.00256746/step Wall: 22214.3, 0.00256746/step, 1.03982 hours remaining, 211.671875 MB of memory in use. ENERGY: 8542000 587.9254 1781.2464 1736.9043 104.4832 -212309.8456 18244.4887 0.0000 0.0000 34456.7369 -155398.0606 298.8267 -189854.7976 -155299.3012 298.9764 44.9267 81.6958 560722.1425 -4.6482 -4.6011 PRESSURE: 8543000 97.4547 -163.071 115.9 -163.071 -80.718 51.5538 115.901 51.5513 8.95917 GPRESSURE: 8543000 122.06 -133.796 73.8929 -179.395 -54.1742 98.2008 124.582 71.3304 58.5347 PRESSAVG: 8543000 3.2321 -18.7148 17.9012 -18.7148 -20.6983 16.565 17.9012 16.565 19.9453 GPRESSAVG: 8543000 3.0569 -18.2785 17.7587 -18.4363 -20.5689 16.7561 18.4537 17.0744 20.2056 TIMING: 8543000 CPU: 22216.9, 0.00255728/step Wall: 22216.9, 0.00255728/step, 1.03499 hours remaining, 211.671875 MB of memory in use. ENERGY: 8543000 632.3194 1729.3499 1751.6114 100.2372 -212459.2811 18226.2630 0.0000 0.0000 34567.9198 -155451.5804 299.7909 -190019.5002 -155359.9189 298.7429 8.5653 42.1401 560486.4123 0.8264 0.8979 PRESSURE: 8544000 102.528 40.9979 46.9801 40.9978 49.605 0.0916039 46.9805 0.09264 180.315 GPRESSURE: 8544000 129.96 -4.93949 -31.2033 37.1052 86.2232 -23.3643 103.478 63.5849 217.462 PRESSAVG: 8544000 -22.4383 -7.8894 6.64442 -7.88944 12.384 -16.4284 6.6444 -16.4284 -3.61401 GPRESSAVG: 8544000 -22.1111 -8.34467 7.08689 -8.02526 12.286 -16.3687 6.17772 -17.2179 -3.68107 TIMING: 8544000 CPU: 22219.4, 0.00256596/step Wall: 22219.4, 0.00256596/step, 1.03779 hours remaining, 211.671875 MB of memory in use. ENERGY: 8544000 624.2111 1764.6628 1730.0174 99.2882 -212279.3333 18294.9512 0.0000 0.0000 34557.7168 -155208.4857 299.7024 -189766.2026 -155110.3679 299.5823 110.8160 144.5483 559465.5856 -4.5561 -4.5021 LDB: ============= START OF LOAD BALANCING ============== 22223.5 LDB: ============== END OF LOAD BALANCING =============== 22223.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22223.5 LDB: ============= START OF LOAD BALANCING ============== 22223.7 LDB: Largest compute 5842 load 0.026400 is 22.1% of average load 0.119216 LDB: Average compute 0.001343 is 1.1% of average load 0.119216 LDB: TIME 22223.7 LOAD: AVG 0.119216 MAX 0.165085 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 22223.7 LOAD: AVG 0.119216 MAX 0.165085 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: TIME 22223.7 LOAD: AVG 0.119216 MAX 0.165085 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22223.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22223.7 PRESSURE: 8545000 -207.474 281.078 -20.3144 281.078 -106.505 -89.6119 -20.3139 -89.6121 -359.497 GPRESSURE: 8545000 -161.428 337.07 -27.203 255.198 -82.5214 -14.9319 -27.5576 -119.28 -330.168 PRESSAVG: 8545000 24.215 17.2753 14.4871 17.2753 -40.1625 1.81584 14.487 1.81584 18.0818 GPRESSAVG: 8545000 23.9339 17.4685 14.3375 17.2472 -40.0964 1.43506 14.7085 2.09329 18.08 TIMING: 8545000 CPU: 22222, 0.00257158/step Wall: 22222, 0.00257158/step, 1.03935 hours remaining, 211.296875 MB of memory in use. ENERGY: 8545000 635.0472 1758.9791 1730.5226 94.9460 -211623.5713 17878.8661 0.0000 0.0000 34578.1828 -154947.0275 299.8799 -189525.2103 -154855.1450 299.9652 -224.4922 -191.3722 562940.8893 0.7114 0.6392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8545000 WRITING COORDINATES TO DCD FILE MD.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 115.979 -123.761 223.51 -123.761 -237.646 194.106 223.51 194.106 -139.877 GPRESSURE: 8546000 127.566 -86.194 232.093 -131.47 -213.62 179.323 202.216 260.862 -74.0888 PRESSAVG: 8546000 -2.28567 37.8174 21.6268 37.8174 3.33936 -14.9915 21.6267 -14.9914 -23.0985 GPRESSAVG: 8546000 -1.90664 37.556 21.4519 37.507 3.36087 -15.1323 21.1233 -14.7752 -23.3466 TIMING: 8546000 CPU: 22224.8, 0.00281778/step Wall: 22224.8, 0.00281778/step, 1.13807 hours remaining, 211.296875 MB of memory in use. ENERGY: 8546000 602.2385 1761.2113 1752.2728 109.1956 -211862.9232 18106.0221 0.0000 0.0000 34586.1383 -154945.8446 299.9489 -189531.9829 -154850.7184 300.4070 -87.1815 -53.3810 561772.6778 -7.3483 -7.2975 PRESSURE: 8547000 -74.1394 11.7253 -211.759 11.7271 -84.7084 -156.92 -211.759 -156.92 -173.017 GPRESSURE: 8547000 -15.9911 -54.2401 -117.733 59.1363 -115.783 -182.476 -286.156 -100.928 -94.8828 PRESSAVG: 8547000 16.9961 12.0879 17.2822 12.0879 9.2214 -8.73204 17.2823 -8.73205 -12.0919 GPRESSAVG: 8547000 16.8306 12.1318 17.3888 12.2355 9.07884 -8.57633 17.5896 -8.73739 -11.5975 TIMING: 8547000 CPU: 22227.4, 0.00255536/step Wall: 22227.4, 0.00255536/step, 1.03137 hours remaining, 211.296875 MB of memory in use. ENERGY: 8547000 606.8771 1785.9916 1713.2354 110.3619 -212401.5778 18170.4963 0.0000 0.0000 34535.8532 -155478.7623 299.5128 -190014.6155 -155388.5639 300.0180 -110.6216 -75.5522 562416.4234 4.7085 4.7707 PRESSURE: 8548000 -201.007 -82.4929 95.9117 -82.4916 16.7285 124.841 95.9116 124.84 -203.116 GPRESSURE: 8548000 -213.858 -63.4396 170.515 -35.569 10.1941 115.781 103.388 139.428 -77.546 PRESSAVG: 8548000 1.25142 -2.52656 31.5392 -2.52657 4.02411 17.4688 31.5391 17.4688 -4.51939 GPRESSAVG: 8548000 1.2417 -2.39394 31.435 -2.52036 3.99429 17.3368 32.2043 17.7219 -4.56832 TIMING: 8548000 CPU: 22229.9, 0.00257058/step Wall: 22229.9, 0.00257058/step, 1.0368 hours remaining, 211.296875 MB of memory in use. ENERGY: 8548000 631.1543 1800.8188 1741.7405 107.5741 -212372.8209 18354.6489 0.0000 0.0000 34434.1724 -155302.7119 298.6310 -189736.8843 -155209.5173 298.8078 -129.1316 -93.7367 562634.2581 0.2520 0.2226 LDB: ============= START OF LOAD BALANCING ============== 22234 LDB: ============== END OF LOAD BALANCING =============== 22234 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22234 LDB: ============= START OF LOAD BALANCING ============== 22234.2 LDB: Largest compute 5842 load 0.025586 is 21.5% of average load 0.119233 LDB: Average compute 0.001340 is 1.1% of average load 0.119233 LDB: TIME 22234.2 LOAD: AVG 0.119233 MAX 0.162595 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 22234.2 LOAD: AVG 0.119233 MAX 0.162595 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: TIME 22234.2 LOAD: AVG 0.119233 MAX 0.162595 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: ============== END OF LOAD BALANCING =============== 22234.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22234.2 PRESSURE: 8549000 132.034 35.7896 -49.5725 35.7884 -267.879 -112.624 -49.5739 -112.622 96.2082 GPRESSURE: 8549000 132.791 75.7688 -60.5387 43.2711 -209 -156.263 -91.9403 -158.048 128.979 PRESSAVG: 8549000 -8.21652 -32.3625 -11.5449 -32.3625 12.8507 4.62175 -11.5449 4.62174 28.4946 GPRESSAVG: 8549000 -8.40044 -32.6612 -11.2336 -32.6234 12.8376 5.01913 -11.6509 4.11324 28.4505 TIMING: 8549000 CPU: 22232.5, 0.00257746/step Wall: 22232.5, 0.00257746/step, 1.03886 hours remaining, 210.785156 MB of memory in use. ENERGY: 8549000 616.8509 1786.3280 1731.5458 96.6311 -212948.7840 18483.5516 0.0000 0.0000 34498.4242 -155735.4524 299.1882 -190233.8766 -155646.5500 299.4162 -13.2123 17.5902 561925.4898 11.0429 10.9626 PRESSURE: 8550000 59.4033 214.932 -61.8293 214.934 97.7669 -32.9348 -61.8284 -32.9348 -215.981 GPRESSURE: 8550000 82.3596 157.475 -96.2505 176.617 128.515 -11.6869 -52.7139 -54.8992 -158.83 PRESSAVG: 8550000 -21.9545 -6.9603 0.51853 -6.96028 25.2943 26.0936 0.518516 26.0936 -6.61866 GPRESSAVG: 8550000 -21.4856 -7.08802 0.269869 -6.55949 24.9692 25.8256 0.34689 26.0201 -6.78392 TIMING: 8550000 CPU: 22235.1, 0.00256074/step Wall: 22235.1, 0.00256074/step, 1.03141 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: 8550000 568.9364 1839.2808 1707.6743 122.9526 -212905.6599 18420.9464 0.0000 0.0000 34336.5131 -155909.3563 297.7840 -190245.8694 -155815.7239 297.3465 -19.6038 17.3482 561710.7244 -1.0929 -1.1001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8550000 WRITING VELOCITIES TO RESTART FILE AT STEP 8550000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8550000 WRITING COORDINATES TO RESTART FILE AT STEP 8550000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8551000 99.2972 25.4146 10.1521 25.4127 58.6976 63.6127 10.1512 63.6126 54.6378 GPRESSURE: 8551000 106.78 25.132 72.4944 46.9721 63.6572 2.81961 17.6445 100.464 142.189 PRESSAVG: 8551000 -7.30433 13.9707 5.85964 13.9707 -30.2916 13.825 5.85962 13.825 23.2802 GPRESSAVG: 8551000 -7.54726 14.1058 5.79241 14.1132 -29.9432 13.9654 6.20001 14.0659 23.4356 TIMING: 8551000 CPU: 22237.8, 0.00272317/step Wall: 22237.8, 0.00272317/step, 1.09608 hours remaining, 210.785156 MB of memory in use. ENERGY: 8551000 598.3918 1746.5039 1736.6147 95.6403 -212747.9638 18501.0543 0.0000 0.0000 34491.1345 -155578.6243 299.1250 -190069.7588 -155487.1613 297.7828 70.8776 104.2088 561297.3791 -4.7719 -4.6850 PRESSURE: 8552000 -105.15 126.003 79.2212 126.003 231.101 202.209 79.2208 202.208 -115.107 GPRESSURE: 8552000 -91.9977 96.9861 69.7165 130.344 298.936 196.279 63.132 222.385 -104.668 PRESSAVG: 8552000 13.5343 -17.1961 8.7831 -17.1962 1.54229 -21.0985 8.78314 -21.0985 5.0035 GPRESSAVG: 8552000 13.6941 -17.4401 8.50697 -17.8031 1.22291 -21.0921 8.85549 -21.322 4.90319 TIMING: 8552000 CPU: 22240.4, 0.00257247/step Wall: 22240.4, 0.00257247/step, 1.03471 hours remaining, 210.785156 MB of memory in use. ENERGY: 8552000 626.8972 1712.7648 1705.7063 103.7209 -212278.6973 18330.5508 0.0000 0.0000 34390.9591 -155408.0983 298.2562 -189799.0574 -155305.5777 298.8396 3.6147 34.0901 562633.9552 6.6934 6.6067 LDB: ============= START OF LOAD BALANCING ============== 22244.4 LDB: ============== END OF LOAD BALANCING =============== 22244.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22244.4 LDB: ============= START OF LOAD BALANCING ============== 22244.7 LDB: Largest compute 5842 load 0.025558 is 21.5% of average load 0.119145 LDB: Average compute 0.001342 is 1.1% of average load 0.119145 LDB: TIME 22244.7 LOAD: AVG 0.119145 MAX 0.162356 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 22244.7 LOAD: AVG 0.119145 MAX 0.162356 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: TIME 22244.7 LOAD: AVG 0.119145 MAX 0.162356 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22244.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22244.7 PRESSURE: 8553000 -131.142 39.576 -64.0161 39.5765 -97.8626 5.96518 -64.016 5.96522 -295.739 GPRESSURE: 8553000 -89.2135 118.155 -52.2616 58.4897 -75.3374 63.444 -21.5983 -47.9679 -266.666 PRESSAVG: 8553000 -33.9931 4.77095 1.77025 4.77096 57.1798 3.24379 1.77022 3.24379 -5.93278 GPRESSAVG: 8553000 -34.3591 4.45585 1.97079 5.36948 57.4043 2.71492 1.51425 3.45399 -5.84876 TIMING: 8553000 CPU: 22242.9, 0.00257939/step Wall: 22242.9, 0.00257939/step, 1.03677 hours remaining, 211.554688 MB of memory in use. ENERGY: 8553000 588.4958 1792.4662 1698.5377 105.9188 -212265.2591 17951.7617 0.0000 0.0000 34534.8922 -155593.1865 299.5045 -190128.0788 -155506.0992 299.0605 -174.9146 -143.7388 561120.3536 5.7513 5.7322 PRESSURE: 8554000 -52.4973 48.1517 33.4855 48.1507 -260.709 -50.516 33.4859 -50.5176 -150.168 GPRESSURE: 8554000 -51.4713 70.8936 42.395 -20.3176 -192.92 -74.0891 121.816 -38.4242 -134.911 PRESSAVG: 8554000 35.5454 11.8512 -32.3046 11.8512 -22.1189 1.65159 -32.3046 1.65161 8.66057 GPRESSAVG: 8554000 35.7885 12.4423 -32.2052 11.8318 -22.1315 2.14965 -32.2095 1.51915 8.53159 TIMING: 8554000 CPU: 22245.5, 0.00255981/step Wall: 22245.5, 0.00255981/step, 1.02819 hours remaining, 211.554688 MB of memory in use. ENERGY: 8554000 606.4768 1797.1684 1732.3518 99.9615 -212229.9593 18097.7193 0.0000 0.0000 34582.8022 -155313.4792 299.9200 -189896.2814 -155223.1775 299.1685 -154.4581 -126.4338 562903.6533 7.3624 7.3962 PRESSURE: 8555000 28.9112 163.071 -5.69402 163.069 -179.255 93.4365 -5.69476 93.4362 -167.715 GPRESSURE: 8555000 65.7847 123.586 23.7848 161.85 -204.198 74.9978 -65.6317 112.166 -81.2939 PRESSAVG: 8555000 19.9699 8.91483 0.582606 8.91483 -1.11083 -13.7447 0.58262 -13.7447 -21.6611 GPRESSAVG: 8555000 20.31 9.02153 0.526471 8.5566 -1.10334 -14.1318 -0.10206 -13.5242 -21.9747 TIMING: 8555000 CPU: 22248.1, 0.00256671/step Wall: 22248.1, 0.00256671/step, 1.03025 hours remaining, 211.554688 MB of memory in use. ENERGY: 8555000 598.9582 1764.5895 1716.7875 96.6900 -212154.1706 18071.5579 0.0000 0.0000 34558.7636 -155346.8239 299.7115 -189905.5875 -155247.2078 299.6827 -106.0194 -73.2356 560914.5310 -0.9340 -0.9227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8555000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8555000 WRITING COORDINATES TO RESTART FILE AT STEP 8555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8556000 5.76928 225.139 39.0488 225.139 -72.4434 -102.538 39.0486 -102.539 168.914 GPRESSURE: 8556000 -14.3387 301.263 21.4965 195.58 46.2838 -218.584 111.045 41.9776 184.941 PRESSAVG: 8556000 -28.0401 -21.0734 9.47104 -21.0734 1.62772 -6.40847 9.47102 -6.40849 21.4951 GPRESSAVG: 8556000 -28.4831 -21.6082 9.24099 -20.3297 1.85544 -6.34211 10.0352 -6.93024 21.5853 TIMING: 8556000 CPU: 22250.7, 0.00257999/step Wall: 22250.7, 0.00257999/step, 1.03486 hours remaining, 211.554688 MB of memory in use. ENERGY: 8556000 580.7896 1755.4388 1741.1150 92.2276 -212668.5690 18481.1228 0.0000 0.0000 34568.2011 -155449.6741 299.7934 -190017.8752 -155352.4627 299.5060 34.0800 72.2954 561784.1592 -1.6391 -1.6808 LDB: ============= START OF LOAD BALANCING ============== 22254.7 LDB: ============== END OF LOAD BALANCING =============== 22254.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22254.7 LDB: ============= START OF LOAD BALANCING ============== 22254.9 LDB: Largest compute 5842 load 0.026557 is 22.3% of average load 0.119136 LDB: Average compute 0.001341 is 1.1% of average load 0.119136 LDB: TIME 22255 LOAD: AVG 0.119136 MAX 0.16504 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.398 MB LDB: TIME 22255 LOAD: AVG 0.119136 MAX 0.16504 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.402 MB LDB: TIME 22255 LOAD: AVG 0.119136 MAX 0.16504 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.402 MB LDB: ============== END OF LOAD BALANCING =============== 22255 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22255 PRESSURE: 8557000 27.7983 -8.73498 200.988 -8.73523 -144.925 186.566 200.988 186.567 132.033 GPRESSURE: 8557000 44.6401 31.2934 167.885 -48.11 -89.7383 182.749 237.371 251.65 145.802 PRESSAVG: 8557000 -4.05469 38.8695 31.4481 38.8695 -10.1406 11.9838 31.4482 11.9838 43.2198 GPRESSAVG: 8557000 -3.5422 39.4874 31.4546 38.4488 -10.4207 11.6799 31.727 12.5626 42.9855 TIMING: 8557000 CPU: 22253.2, 0.00258577/step Wall: 22253.2, 0.00258577/step, 1.03646 hours remaining, 211.410156 MB of memory in use. ENERGY: 8557000 568.6753 1762.5693 1740.6662 101.4710 -212177.0872 18021.8749 0.0000 0.0000 34290.6385 -155691.1919 297.3862 -189981.8304 -155593.6401 298.0318 4.9687 33.5680 560316.5661 9.6748 9.6742 PRESSURE: 8558000 -56.323 67.6722 -14.3736 67.6725 -21.6117 89.9151 -14.3736 89.9146 -136.645 GPRESSURE: 8558000 -2.25036 90.1667 29.1056 65.208 32.67 100.353 56.5698 50.3088 -140.064 PRESSAVG: 8558000 -11.2321 4.09992 10.1093 4.09991 -32.861 19.3581 10.1093 19.358 24.1105 GPRESSAVG: 8558000 -11.2724 3.67244 10.3878 4.15735 -32.6345 19.6712 9.59824 19.273 24.2773 TIMING: 8558000 CPU: 22255.8, 0.00256867/step Wall: 22255.8, 0.00256867/step, 1.02889 hours remaining, 211.410156 MB of memory in use. ENERGY: 8558000 626.3519 1710.4605 1712.4012 108.7008 -212313.0087 18194.0414 0.0000 0.0000 34254.7803 -155706.2726 297.0752 -189961.0529 -155605.0697 298.5380 -71.5267 -36.5482 561077.5047 -6.6609 -6.5432 PRESSURE: 8559000 93.2829 -89.1758 115.19 -89.1729 12.1476 0.778631 115.19 0.777025 43.6509 GPRESSURE: 8559000 113.437 -96.0231 147.033 -75.9236 61.5328 5.9183 182.744 37.8594 80.2608 PRESSAVG: 8559000 35.6038 13.1843 14.7277 13.1843 -7.11132 2.75963 14.7276 2.75964 -11.097 GPRESSAVG: 8559000 35.5024 13.0896 14.4344 13.0016 -7.12296 2.80341 15.0184 2.51187 -11.1279 TIMING: 8559000 CPU: 22258.4, 0.00256524/step Wall: 22258.4, 0.00256524/step, 1.02681 hours remaining, 211.410156 MB of memory in use. ENERGY: 8559000 578.5971 1808.6250 1767.3722 104.7947 -212512.1682 18371.1030 0.0000 0.0000 34364.7384 -155516.9378 298.0288 -189881.6762 -155425.4641 298.6466 49.6938 85.0769 560261.7856 5.7985 5.7505 PRESSURE: 8560000 -127.406 -82.6556 20.1706 -82.6565 -174.773 -219.118 20.171 -219.119 17.0477 GPRESSURE: 8560000 -106.915 -1.47995 9.73765 -140.805 -98.0768 -277.659 105.81 -194.175 14.0676 PRESSAVG: 8560000 20.6079 -20.8635 33.8767 -20.8635 2.82031 -15.3222 33.8767 -15.3222 -16.493 GPRESSAVG: 8560000 20.6383 -20.8543 34.1176 -20.9321 3.15504 -15.7698 33.9146 -15.4684 -16.4533 TIMING: 8560000 CPU: 22260.9, 0.00256685/step Wall: 22260.9, 0.00256685/step, 1.02674 hours remaining, 211.410156 MB of memory 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 653.4291 1787.4059 1719.0316 98.0678 -212147.4399 18140.0810 0.0000 0.0000 34784.6219 -154964.8026 301.6703 -189749.4245 -154869.0579 299.7137 -95.0439 -63.6413 561880.9967 2.3117 2.4467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8560000 WRITING COORDINATES TO DCD FILE MD.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 ============== 22265 LDB: ============== END OF LOAD BALANCING =============== 22265 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22265 LDB: ============= START OF LOAD BALANCING ============== 22265.3 LDB: Largest compute 5842 load 0.025354 is 21.3% of average load 0.119240 LDB: Average compute 0.001340 is 1.1% of average load 0.119240 LDB: TIME 22265.3 LOAD: AVG 0.11924 MAX 0.164959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.5 MB LDB: TIME 22265.3 LOAD: AVG 0.11924 MAX 0.164959 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.703 MB LDB: TIME 22265.3 LOAD: AVG 0.11924 MAX 0.164959 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.703 MB LDB: ============== END OF LOAD BALANCING =============== 22265.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22265.3 PRESSURE: 8561000 -37.6308 43.9006 67.0112 43.9009 89.1531 69.3692 67.0122 69.3698 200.191 GPRESSURE: 8561000 -24.9204 15.8 38.7363 148.6 111.414 90.5383 114.235 78.8671 270.355 PRESSAVG: 8561000 16.5586 25.2312 12.3153 25.2312 6.53845 1.32032 12.3153 1.32031 -26.8662 GPRESSAVG: 8561000 16.6859 25.156 12.0245 25.1568 6.49494 1.58386 12.1604 1.12411 -26.9351 TIMING: 8561000 CPU: 22263.6, 0.00263361/step Wall: 22263.6, 0.00263361/step, 1.05271 hours remaining, 211.359375 MB of memory in use. ENERGY: 8561000 610.4917 1820.1686 1746.6536 99.0216 -211841.2641 18087.0090 0.0000 0.0000 34497.8275 -154980.0922 299.1830 -189477.9196 -154889.6412 299.9465 83.9043 118.9494 560372.8384 -1.2564 -1.2514 PRESSURE: 8562000 -193.86 -62.2231 -48.9048 -62.2236 -210.287 -7.86315 -48.9039 -7.8633 -271.148 GPRESSURE: 8562000 -190.54 -61.6499 -122.554 -109.765 -131.928 11.7706 43.3623 -60.4409 -254.083 PRESSAVG: 8562000 -16.0497 7.83265 -4.11804 7.83267 23.9318 -1.32783 -4.11803 -1.32783 12.8616 GPRESSAVG: 8562000 -16.2196 7.75936 -3.86095 8.06587 23.8296 -1.37854 -3.82266 -1.22791 13.0075 TIMING: 8562000 CPU: 22266.1, 0.00256488/step Wall: 22266.1, 0.00256488/step, 1.02453 hours remaining, 211.562500 MB of memory in use. ENERGY: 8562000 615.2623 1818.6368 1705.4732 94.9693 -212653.9116 18130.9811 0.0000 0.0000 34724.8624 -155563.7266 301.1520 -190288.5890 -155468.7901 299.7891 -225.0983 -192.1839 563446.8630 6.9146 6.8725 PRESSURE: 8563000 -195.213 128.939 17.3546 128.938 -98.4235 0.596365 17.3547 0.595348 -233.811 GPRESSURE: 8563000 -151.678 202.701 15.1056 162.49 -60.1274 51.6274 0.618074 -26.767 -224.819 PRESSAVG: 8563000 33.7685 9.11204 18.5272 9.11202 7.50801 2.32021 18.5273 2.32021 -21.6579 GPRESSAVG: 8563000 34.2008 9.09451 18.4404 9.58775 7.77393 2.23064 18.4014 2.5294 -21.895 TIMING: 8563000 CPU: 22268.7, 0.00256175/step Wall: 22268.7, 0.00256175/step, 1.02256 hours remaining, 211.562500 MB of memory in use. ENERGY: 8563000 594.2195 1813.5830 1764.0671 106.0991 -211759.8754 17903.1050 0.0000 0.0000 34501.6193 -155077.1824 299.2159 -189578.8017 -154987.1979 299.0667 -175.8158 -145.5418 562384.3163 6.5396 6.6932 PRESSURE: 8564000 98.9326 -177.106 -37.8223 -177.106 -20.1629 60.4287 -37.8222 60.427 -41.9469 GPRESSURE: 8564000 142.888 -193.018 -66.1878 -70.1952 21.7242 66.7868 -81.7367 45.1539 -34.9502 PRESSAVG: 8564000 -29.7263 -14.6334 -9.91648 -14.6334 -11.8989 3.88485 -9.91648 3.88487 33.8163 GPRESSAVG: 8564000 -29.7165 -14.2647 -9.82194 -14.9092 -12.0381 3.39929 -10.3687 4.13263 34.2265 TIMING: 8564000 CPU: 22271.3, 0.00255837/step Wall: 22271.3, 0.00255837/step, 1.0205 hours remaining, 211.562500 MB of memory in use. ENERGY: 8564000 597.1543 1738.6782 1750.2444 97.9539 -212002.4139 18075.3494 0.0000 0.0000 34611.2427 -155131.7910 300.1666 -189743.0337 -155037.5422 299.5703 12.2743 43.2208 561574.3760 -2.6030 -2.5094 LDB: ============= START OF LOAD BALANCING ============== 22275.3 LDB: ============== END OF LOAD BALANCING =============== 22275.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22275.3 LDB: ============= START OF LOAD BALANCING ============== 22275.6 LDB: Largest compute 5842 load 0.026031 is 21.8% of average load 0.119218 LDB: Average compute 0.001341 is 1.1% of average load 0.119218 LDB: TIME 22275.6 LOAD: AVG 0.119218 MAX 0.166139 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 22275.6 LOAD: AVG 0.119218 MAX 0.166139 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 22275.6 LOAD: AVG 0.119218 MAX 0.166139 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22275.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22275.6 PRESSURE: 8565000 472.781 -48.2536 22.6886 -48.2543 119.193 -164.36 22.6894 -164.36 154.277 GPRESSURE: 8565000 516.284 41.04 -23.8424 -132.91 126.741 -185.087 41.0053 -133.127 190.236 PRESSAVG: 8565000 37.0857 -44.8106 -12.1686 -44.8106 -33.4858 -19.224 -12.1686 -19.2241 -10.0705 GPRESSAVG: 8565000 37.1821 -44.9716 -12.4031 -45.2522 -33.3862 -19.2296 -11.9654 -19.159 -10.2293 TIMING: 8565000 CPU: 22273.8, 0.00258565/step Wall: 22273.8, 0.00258565/step, 1.03067 hours remaining, 211.296875 MB of memory in use. ENERGY: 8565000 591.3801 1762.4469 1742.9675 104.2098 -212842.2180 18699.2239 0.0000 0.0000 34488.0660 -155453.9239 299.0984 -189941.9899 -155355.3129 298.9925 248.7503 277.7535 561976.9977 -2.1568 -2.1445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8565000 WRITING COORDINATES TO DCD FILE MD.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 -171.181 -133.962 25.0535 -133.963 -87.3226 8.53531 25.0529 8.53416 -78.0308 GPRESSURE: 8566000 -126.263 -137.022 -66.448 -158.813 -48.1339 -34.5127 80.1377 -10.865 -59.8492 PRESSAVG: 8566000 -1.19883 14.5274 20.1793 14.5275 15.2398 -1.92253 20.1793 -1.92253 -12.3045 GPRESSAVG: 8566000 -1.23246 14.8559 20.0689 14.9032 15.0773 -1.6893 20.3246 -2.36384 -12.2134 TIMING: 8566000 CPU: 22276.4, 0.00259923/step Wall: 22276.4, 0.00259923/step, 1.03536 hours remaining, 211.296875 MB of memory in use. ENERGY: 8566000 592.3946 1770.6062 1772.0728 100.3752 -211997.1019 18088.4767 0.0000 0.0000 34465.5317 -155207.6447 298.9030 -189673.1764 -155120.4674 299.2328 -112.1781 -78.0821 563237.0196 0.5788 0.5438 PRESSURE: 8567000 -112.666 16.5572 65.3599 16.5587 146.949 -7.56567 65.3593 -7.56403 -101.914 GPRESSURE: 8567000 -122.366 87.2824 74.5009 97.4183 201.973 9.46901 29.6752 -2.57065 -48.5041 PRESSAVG: 8567000 7.6121 36.5161 13.3448 36.5161 -15.6085 14.9829 13.3448 14.9829 7.31227 GPRESSAVG: 8567000 7.5487 36.1331 13.8792 36.8147 -15.327 15.1358 13.2054 15.1727 7.30267 TIMING: 8567000 CPU: 22279, 0.00256418/step Wall: 22279, 0.00256418/step, 1.02069 hours remaining, 211.296875 MB of memory in use. ENERGY: 8567000 559.6222 1768.3222 1715.7258 89.2879 -211751.7005 18089.7883 0.0000 0.0000 34444.7049 -155084.2491 298.7223 -189528.9540 -154989.8773 299.4264 -22.5439 10.3677 562525.4631 -0.2280 -0.1586 PRESSURE: 8568000 -168.008 25.7825 73.1518 25.7819 32.7372 -0.296056 73.1521 -0.296266 -271.641 GPRESSURE: 8568000 -138.377 103.509 61.8164 45.0605 52.4625 -15.3677 33.1073 4.21599 -222.938 PRESSAVG: 8568000 12.2414 -0.636334 -26.8384 -0.636339 33.5684 1.07142 -26.8384 1.07143 -28.6675 GPRESSAVG: 8568000 12.3918 -0.127464 -27.4303 -0.815653 33.5256 0.563897 -26.9489 1.26038 -28.6064 TIMING: 8568000 CPU: 22281.6, 0.0025665/step Wall: 22281.6, 0.0025665/step, 1.0209 hours remaining, 211.296875 MB of memory in use. ENERGY: 8568000 603.5325 1758.1245 1730.5066 97.4204 -212012.2465 18098.2935 0.0000 0.0000 34721.7026 -155002.6664 301.1246 -189724.3690 -154908.2056 299.9416 -135.6372 -102.9511 562440.6882 5.7141 5.7704 LDB: ============= START OF LOAD BALANCING ============== 22285.6 LDB: ============== END OF LOAD BALANCING =============== 22285.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22285.6 LDB: ============= START OF LOAD BALANCING ============== 22285.9 LDB: Largest compute 5842 load 0.024518 is 20.6% of average load 0.119214 LDB: Average compute 0.001341 is 1.1% of average load 0.119214 LDB: TIME 22285.9 LOAD: AVG 0.119214 MAX 0.164058 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 22285.9 LOAD: AVG 0.119214 MAX 0.164058 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 22285.9 LOAD: AVG 0.119214 MAX 0.164058 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 22285.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22285.9 PRESSURE: 8569000 174.182 -18.1036 65.5488 -18.1037 38.4944 -122.751 65.5477 -122.751 -133.109 GPRESSURE: 8569000 81.7452 65.1173 73.0822 -3.75292 121.44 -152.383 56.5052 -117.476 -22.7183 PRESSAVG: 8569000 19.5436 37.2328 -13.2978 37.2329 -23.1508 -0.00767974 -13.2978 -0.0077071 -1.36234 GPRESSAVG: 8569000 19.2057 36.8974 -13.3792 37.1493 -22.8634 0.120386 -13.0163 0.0334937 -1.36087 TIMING: 8569000 CPU: 22284.2, 0.0025835/step Wall: 22284.2, 0.0025835/step, 1.02694 hours remaining, 210.382812 MB of memory in use. ENERGY: 8569000 590.4874 1736.7717 1724.8644 96.8060 -211844.8010 18283.9003 0.0000 0.0000 34327.4148 -155084.5563 297.7051 -189411.9711 -154992.2159 299.8135 26.5223 60.1558 563987.2814 -1.6565 -1.6729 PRESSURE: 8570000 104.653 77.3239 69.4532 77.324 29.7031 -22.8132 69.4522 -22.8148 338.53 GPRESSURE: 8570000 97.4384 34.5266 73.5666 36.5976 63.3919 -0.924418 6.26363 15.621 405.847 PRESSAVG: 8570000 11.5747 -7.06171 -13.2134 -7.06174 -26.4417 -11.2475 -13.2134 -11.2475 22.2343 GPRESSAVG: 8570000 11.6793 -6.96633 -13.0838 -7.11783 -26.9375 -11.1167 -13.2841 -11.6758 22.4409 TIMING: 8570000 CPU: 22286.7, 0.0025678/step Wall: 22286.7, 0.0025678/step, 1.01999 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: 8570000 561.7554 1795.6634 1705.9234 105.9854 -212127.3176 18333.1563 0.0000 0.0000 34572.0308 -155052.8029 299.8266 -189624.8337 -154964.7432 299.9207 157.6287 188.8925 561768.4531 2.4558 2.3943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8570000 WRITING COORDINATES TO DCD FILE MD.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 44.2354 -31.6014 -176.205 -31.6003 -124.313 -70.5894 -176.205 -70.5881 86.3013 GPRESSURE: 8571000 109.09 5.05059 -250.623 -32.4995 -108.11 -59.0094 -193.702 -29.7452 110.946 PRESSAVG: 8571000 -29.013 3.42769 -27.297 3.42771 18.0286 11.4263 -27.297 11.4264 13.3678 GPRESSAVG: 8571000 -28.9314 3.33898 -27.0896 3.51377 18.0378 11.1922 -27.4866 11.5385 13.2327 TIMING: 8571000 CPU: 22289.3, 0.0025894/step Wall: 22289.3, 0.0025894/step, 1.02785 hours remaining, 210.382812 MB of memory in use. ENERGY: 8571000 609.7556 1774.8055 1725.8450 98.4709 -212017.4290 18135.6534 0.0000 0.0000 34375.8656 -155297.0330 298.1253 -189672.8986 -155205.0352 299.1829 2.0744 37.3088 562151.9508 0.7945 0.7797 PRESSURE: 8572000 196.998 35.8677 110.72 35.8665 -37.7937 -117.269 110.721 -117.269 108.2 GPRESSURE: 8572000 196.727 73.0984 78.011 -46.983 -0.694072 -95.7333 116.709 -141.458 171.007 PRESSAVG: 8572000 -13.1984 10.7835 -17.3905 10.7835 11.5012 16.303 -17.3905 16.303 18.546 GPRESSAVG: 8572000 -12.963 10.8311 -17.6754 10.788 11.4362 16.4326 -17.4763 15.9422 18.4379 TIMING: 8572000 CPU: 22291.9, 0.00257767/step Wall: 22291.9, 0.00257767/step, 1.02247 hours remaining, 210.382812 MB of memory in use. ENERGY: 8572000 573.9477 1756.7463 1757.8381 89.5194 -212592.4453 18538.2541 0.0000 0.0000 34404.0155 -155472.1242 298.3695 -189876.1396 -155384.9936 298.7146 89.1348 122.3468 562197.7443 5.6162 5.6371 LDB: ============= START OF LOAD BALANCING ============== 22295.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22295.9 LDB: =============== DONE WITH MIGRATION ================ 22295.9 LDB: ============= START OF LOAD BALANCING ============== 22296.2 LDB: Largest compute 5842 load 0.025126 is 21.1% of average load 0.119183 LDB: Average compute 0.001338 is 1.1% of average load 0.119183 LDB: TIME 22296.2 LOAD: AVG 0.119183 MAX 0.167414 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.434 MB LDB: TIME 22296.2 LOAD: AVG 0.119183 MAX 0.167414 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.633 MB LDB: TIME 22296.2 LOAD: AVG 0.119183 MAX 0.167414 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22296.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22296.2 PRESSURE: 8573000 -180.665 -61.5714 112.382 -61.5717 -126.253 7.20454 112.383 7.20487 -335.316 GPRESSURE: 8573000 -99.3182 -73.1748 199.737 -33.4403 -116.951 50.1253 108.664 -7.13585 -333.204 PRESSAVG: 8573000 -6.81299 -0.144341 -4.71319 -0.144353 7.59255 -9.39967 -4.71323 -9.39974 -7.19427 GPRESSAVG: 8573000 -6.96905 -0.182993 -4.36005 -0.287316 7.66152 -9.32302 -4.65627 -9.28473 -7.36103 TIMING: 8573000 CPU: 22294.5, 0.00258364/step Wall: 22294.5, 0.00258364/step, 1.02413 hours remaining, 210.890625 MB of memory in use. ENERGY: 8573000 605.4895 1848.7721 1730.5880 103.4362 -211994.8518 17976.0925 0.0000 0.0000 34385.8620 -155344.6115 298.2120 -189730.4734 -155255.7399 299.1327 -214.0779 -183.1577 563133.2010 -2.1382 -2.2229 PRESSURE: 8574000 166.485 -44.2289 24.1794 -44.2287 57.0161 -116.764 24.1796 -116.765 158.003 GPRESSURE: 8574000 215.551 -48.4786 129.41 -47.5694 91.2804 -132.057 30.2525 -141.06 158.234 PRESSAVG: 8574000 8.79869 -8.07727 -13.6769 -8.07726 18.1947 -14.7839 -13.677 -14.7838 -22.1492 GPRESSAVG: 8574000 9.00553 -8.31802 -13.5168 -7.77249 17.9478 -15.0293 -14.034 -14.6694 -22.1986 TIMING: 8574000 CPU: 22297, 0.00257068/step Wall: 22297, 0.00257068/step, 1.01828 hours remaining, 211.089844 MB of memory in use. ENERGY: 8574000 584.5111 1762.8554 1725.7659 111.2917 -213171.4501 18601.8815 0.0000 0.0000 34589.9187 -155795.2258 299.9817 -190385.1445 -155701.8878 298.3114 127.1681 155.0217 561494.1413 1.6147 1.5849 PRESSURE: 8575000 -267.364 -96.3644 -84.1353 -96.3638 -50.1529 -32.133 -84.1358 -32.1326 -107.651 GPRESSURE: 8575000 -251.906 -29.2699 -121.131 -106.626 31.9901 -69.3329 -65.8998 24.3666 -115.512 PRESSAVG: 8575000 3.28711 -25.4515 -31.2819 -25.4515 -25.1111 -4.02726 -31.2819 -4.02726 25.2762 GPRESSAVG: 8575000 2.88271 -25.1762 -31.4443 -25.2821 -24.8805 -3.98001 -31.2681 -3.76967 25.616 TIMING: 8575000 CPU: 22299.6, 0.00257098/step Wall: 22299.6, 0.00257098/step, 1.01768 hours remaining, 211.089844 MB of memory in use. ENERGY: 8575000 615.7618 1804.7300 1730.4183 84.3569 -212698.2258 18340.1425 0.0000 0.0000 34446.5459 -155676.2705 298.7383 -190122.8163 -155582.2617 297.6881 -141.7228 -111.8095 562789.6352 1.1507 1.2061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8575000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8575000 WRITING COORDINATES TO RESTART FILE AT STEP 8575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8576000 -300.145 22.8629 -155.339 22.8619 -131.916 -41.8842 -155.339 -41.8839 -173.769 GPRESSURE: 8576000 -261.776 114.511 -255.708 -96.8876 -115.387 15.013 -92.1302 -56.3934 -124.513 PRESSAVG: 8576000 -27.5522 -12.122 -1.93476 -12.122 22.7005 -4.98012 -1.93476 -4.98014 22.4416 GPRESSAVG: 8576000 -27.4007 -12.2459 -2.53582 -12.3667 22.6718 -5.12044 -1.41879 -5.04409 22.281 TIMING: 8576000 CPU: 22302.3, 0.00264107/step Wall: 22302.3, 0.00264107/step, 1.04469 hours remaining, 211.214844 MB of memory in use. ENERGY: 8576000 626.0919 1756.2138 1734.3778 95.9451 -212717.4316 18278.1177 0.0000 0.0000 34219.1238 -156007.5615 296.7660 -190226.6854 -155915.1914 297.8038 -201.9436 -167.2253 561284.9902 5.8633 5.8507 LDB: ============= START OF LOAD BALANCING ============== 22306.3 LDB: ============== END OF LOAD BALANCING =============== 22306.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22306.3 LDB: ============= START OF LOAD BALANCING ============== 22306.6 LDB: Largest compute 5842 load 0.025576 is 21.5% of average load 0.119194 LDB: Average compute 0.001338 is 1.1% of average load 0.119194 LDB: TIME 22306.6 LOAD: AVG 0.119194 MAX 0.164738 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.922 MB LDB: TIME 22306.6 LOAD: AVG 0.119194 MAX 0.164738 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.926 MB LDB: TIME 22306.6 LOAD: AVG 0.119194 MAX 0.164738 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22306.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22306.6 PRESSURE: 8577000 -43.9732 -46.0882 113.305 -46.0872 -36.7068 -157.764 113.305 -157.762 119.655 GPRESSURE: 8577000 -24.0718 -79.4681 121.663 -109.04 29.4972 -173.885 70.9605 -41.5991 138.902 PRESSAVG: 8577000 3.71531 5.72269 16.0319 5.72273 -0.737091 -6.27972 16.0319 -6.27968 2.60217 GPRESSAVG: 8577000 3.7513 5.64594 16.0637 5.78519 -0.69182 -6.11394 16.0781 -6.71926 2.58469 TIMING: 8577000 CPU: 22304.8, 0.00258499/step Wall: 22304.8, 0.00258499/step, 1.02179 hours remaining, 213.335938 MB of memory in use. ENERGY: 8577000 609.0837 1821.5605 1745.4488 102.1404 -212721.2783 18291.9274 0.0000 0.0000 34537.4002 -155613.7174 299.5262 -190151.1175 -155522.2706 298.3012 12.9915 48.1092 560983.2859 1.8601 1.8814 PRESSURE: 8578000 -117.755 87.6954 196.269 87.6959 59.5955 37.7408 196.269 37.7393 43.5758 GPRESSURE: 8578000 -58.0116 -10.7715 226.847 126.24 85.8714 1.60244 258.729 55.6583 68.3837 PRESSAVG: 8578000 -35.2931 -4.2286 19.0715 -4.22859 -3.64189 -6.2435 19.0715 -6.24349 27.8986 GPRESSAVG: 8578000 -35.3146 -4.24901 19.3154 -4.36445 -3.61066 -6.44191 18.4665 -6.03986 27.8256 TIMING: 8578000 CPU: 22307.4, 0.0025698/step Wall: 22307.4, 0.0025698/step, 1.01507 hours remaining, 213.476562 MB of memory in use. ENERGY: 8578000 588.1345 1772.5320 1733.3051 100.7395 -212272.0589 18307.3042 0.0000 0.0000 34458.5103 -155311.5332 298.8421 -189770.0436 -155217.4719 299.0513 -4.8612 32.0812 561390.9749 -3.6788 -3.6999 PRESSURE: 8579000 -234.067 -66.2676 42.5522 -66.266 2.25547 59.6657 42.5515 59.6668 98.9628 GPRESSURE: 8579000 -202.485 -70.6189 5.57076 -95.3983 41.7699 26.2785 25.6616 20.7337 123.134 PRESSAVG: 8579000 -39.6591 -8.17229 3.69647 -8.1723 2.33383 9.8835 3.69645 9.88349 36.8186 GPRESSAVG: 8579000 -40.1726 -8.38898 3.39493 -8.5912 2.3325 9.90564 3.83214 10.0761 37.1638 TIMING: 8579000 CPU: 22310, 0.00257519/step Wall: 22310, 0.00257519/step, 1.01649 hours remaining, 213.476562 MB of memory in use. ENERGY: 8579000 570.8857 1796.4616 1723.5980 87.5430 -212281.6876 18115.0644 0.0000 0.0000 34611.6054 -155376.5295 300.1698 -189988.1349 -155294.2727 298.4585 -44.2828 -12.5272 561236.7846 -0.1689 -0.2254 PRESSURE: 8580000 -20.184 -75.1619 119.786 -75.1626 -227.957 -193.587 119.786 -193.586 -5.16663 GPRESSURE: 8580000 -27.6222 -129.607 38.2569 -11.7305 -208.093 -258.08 107.281 -195.43 74.0364 PRESSAVG: 8580000 13.3435 -29.7417 -1.91111 -29.7417 18.4291 -7.04698 -1.91114 -7.04693 -14.4381 GPRESSAVG: 8580000 13.3196 -29.7247 -1.90376 -29.4599 18.6105 -6.83354 -2.54398 -7.05942 -14.7279 TIMING: 8580000 CPU: 22312.6, 0.00257116/step Wall: 22312.6, 0.00257116/step, 1.01418 hours remaining, 213.476562 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: 8580000 610.4757 1757.1574 1752.6192 93.8869 -212118.1233 18157.9292 0.0000 0.0000 34574.8085 -155171.2464 299.8507 -189746.0549 -155077.5238 299.3677 -84.4359 -53.8929 562958.4948 5.7782 5.7341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8580000 WRITING COORDINATES TO DCD FILE MD.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 ============== 22316.6 LDB: ============== END OF LOAD BALANCING =============== 22316.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22316.6 LDB: ============= START OF LOAD BALANCING ============== 22316.9 LDB: Largest compute 5842 load 0.025758 is 21.6% of average load 0.119102 LDB: Average compute 0.001336 is 1.1% of average load 0.119102 LDB: TIME 22316.9 LOAD: AVG 0.119102 MAX 0.165487 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.676 MB LDB: TIME 22316.9 LOAD: AVG 0.119102 MAX 0.165487 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.695 MB LDB: TIME 22316.9 LOAD: AVG 0.119102 MAX 0.165487 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22316.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22316.9 PRESSURE: 8581000 37.6135 21.5935 -9.37418 21.5939 223.012 104.409 -9.37314 104.408 250.372 GPRESSURE: 8581000 96.3932 -53.831 -26.6694 -15.5126 233.752 21.3064 -19.7306 100.575 268.985 PRESSAVG: 8581000 7.04496 -31.1302 12.0157 -31.1302 -4.74939 11.752 12.0158 11.752 20.3816 GPRESSAVG: 8581000 6.94338 -31.5974 12.099 -31.4114 -4.51016 11.3972 12.82 11.7745 20.2453 TIMING: 8581000 CPU: 22315.2, 0.00263362/step Wall: 22315.2, 0.00263362/step, 1.03809 hours remaining, 211.042969 MB of memory in use. ENERGY: 8581000 569.4480 1773.0807 1764.7095 96.6582 -212387.4901 18500.2407 0.0000 0.0000 34439.8118 -155243.5412 298.6799 -189683.3530 -155140.3692 299.3738 170.3325 199.7099 561524.4107 7.5590 7.5595 PRESSURE: 8582000 -112.67 207.671 -43.1013 207.671 -468.494 42.9351 -43.1022 42.9355 -98.6605 GPRESSURE: 8582000 -86.4798 216.092 -49.5513 155.327 -421.926 76.8102 -104.882 7.78489 -85.406 PRESSAVG: 8582000 2.20046 4.44965 -1.08884 4.44968 -7.20412 12.2274 -1.08885 12.2274 -2.87765 GPRESSAVG: 8582000 2.74035 4.76464 -0.934613 4.51764 -7.58377 12.3593 -1.74834 11.9554 -3.00013 TIMING: 8582000 CPU: 22317.8, 0.00257019/step Wall: 22317.8, 0.00257019/step, 1.01237 hours remaining, 211.042969 MB of memory in use. ENERGY: 8582000 646.4119 1707.4307 1753.1158 105.0475 -211988.2998 17922.3281 0.0000 0.0000 34482.9891 -155370.9767 299.0544 -189853.9658 -155275.9110 299.0266 -226.6084 -197.9372 563465.9392 -2.6271 -2.6145 PRESSURE: 8583000 -213.808 -37.46 -83.7284 -37.4611 -483.926 -104.9 -83.7287 -104.899 -289.979 GPRESSURE: 8583000 -222.799 -50.6903 -115.74 -10.086 -380.247 -79.1409 -122.654 -119.761 -282.008 PRESSAVG: 8583000 5.32957 13.4733 -8.91473 13.4733 23.7993 1.03741 -8.91474 1.03742 -32.3925 GPRESSAVG: 8583000 5.21661 12.9279 -9.09333 13.4947 24.1309 1.31136 -8.79098 0.967519 -32.3159 TIMING: 8583000 CPU: 22320.3, 0.0025704/step Wall: 22320.3, 0.0025704/step, 1.01174 hours remaining, 211.042969 MB of memory in use. ENERGY: 8583000 641.3819 1716.0427 1739.3606 104.5184 -211818.0610 17805.7791 0.0000 0.0000 34662.1141 -155148.8642 300.6078 -189810.9783 -155057.1231 299.0005 -329.2377 -295.0180 562620.1564 -1.0879 -0.9895 PRESSURE: 8584000 -541.29 -5.11782 -22.3081 -5.11837 -88.2457 40.8135 -22.3088 40.8129 -328.278 GPRESSURE: 8584000 -493.057 25.7442 19.0211 -104.038 -61.2606 16.314 12.7586 33.8145 -308.378 PRESSAVG: 8584000 8.18945 -31.1725 0.789096 -31.1725 25.9036 1.60566 0.789109 1.60563 -38.6278 GPRESSAVG: 8584000 8.12121 -30.549 0.574894 -31.1964 25.8549 1.30006 0.5076 1.8934 -38.5688 TIMING: 8584000 CPU: 22322.9, 0.00256671/step Wall: 22322.9, 0.00256671/step, 1.00957 hours remaining, 211.042969 MB of memory in use. ENERGY: 8584000 617.9614 1810.4843 1749.8807 100.5086 -211704.0966 17700.0508 0.0000 0.0000 34443.3535 -155281.8573 298.7106 -189725.2108 -155189.6858 300.2512 -319.2711 -287.5652 562940.2522 -1.5116 -1.5309 LDB: ============= START OF LOAD BALANCING ============== 22326.9 LDB: ============== END OF LOAD BALANCING =============== 22326.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22326.9 LDB: ============= START OF LOAD BALANCING ============== 22327.2 LDB: Largest compute 5842 load 0.025896 is 21.7% of average load 0.119095 LDB: Average compute 0.001334 is 1.1% of average load 0.119095 LDB: TIME 22327.2 LOAD: AVG 0.119095 MAX 0.16749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.637 MB LDB: TIME 22327.2 LOAD: AVG 0.119095 MAX 0.16749 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.652 MB LDB: TIME 22327.2 LOAD: AVG 0.119095 MAX 0.16749 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.652 MB LDB: ============== END OF LOAD BALANCING =============== 22327.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22327.2 PRESSURE: 8585000 -112.779 -132.085 -32.5874 -132.084 -154.571 -8.89392 -32.5875 -8.89504 37.3075 GPRESSURE: 8585000 -40.1614 -70.5914 66.7717 -144.217 -152.882 -14.5515 -35.9386 20.8602 70.1267 PRESSAVG: 8585000 -16.404 -14.028 13.9576 -14.028 13.8656 -1.64017 13.9576 -1.6402 26.5974 GPRESSAVG: 8585000 -16.2357 -13.7122 14.019 -14.4554 13.9396 -1.78882 14.3071 -1.57898 26.45 TIMING: 8585000 CPU: 22325.5, 0.00258811/step Wall: 22325.5, 0.00258811/step, 1.01727 hours remaining, 211.042969 MB of memory in use. ENERGY: 8585000 592.9567 1786.6872 1772.2458 92.7169 -212025.8178 17950.1104 0.0000 0.0000 34490.7028 -155340.3980 299.1213 -189831.1008 -155247.9590 299.6022 -76.6811 -40.9721 561422.4098 8.0197 8.0513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8585000 WRITING COORDINATES TO DCD FILE MD.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 -327.661 -32.7133 52.0782 -32.7125 -3.49715 10.4358 52.0785 10.4366 42.9715 GPRESSURE: 8586000 -310.737 24.0323 59.544 -90.1523 8.14337 -33.0801 124.359 -0.034265 113.266 PRESSAVG: 8586000 6.35462 -15.0531 -14.9392 -15.0531 9.49146 -34.0222 -14.9392 -34.0222 -6.82992 GPRESSAVG: 8586000 6.03546 -15.1104 -15.227 -14.9707 9.60972 -33.8057 -14.9044 -34.0456 -6.74594 TIMING: 8586000 CPU: 22328.1, 0.0025922/step Wall: 22328.1, 0.0025922/step, 1.01816 hours remaining, 211.242188 MB of memory in use. ENERGY: 8586000 614.3616 1813.6956 1743.6143 94.7939 -212159.6546 18135.3319 0.0000 0.0000 34648.4363 -155109.4209 300.4892 -189757.8572 -155019.1409 299.4753 -96.0623 -63.1089 562762.7651 3.0054 2.9664 PRESSURE: 8587000 -14.5187 -252.489 106.875 -252.488 -142.4 -120.289 106.875 -120.288 -393.032 GPRESSURE: 8587000 15.5545 -206.931 59.048 -230.721 -143.074 -74.9261 151.988 -128.692 -341.74 PRESSAVG: 8587000 27.0191 -2.9124 -3.77618 -2.91236 -3.15373 -8.78163 -3.77612 -8.78168 -16.7382 GPRESSAVG: 8587000 27.1374 -3.37173 -3.66948 -2.45387 -3.39387 -8.56891 -3.57953 -8.91059 -16.5463 TIMING: 8587000 CPU: 22330.7, 0.00257152/step Wall: 22330.7, 0.00257152/step, 1.00932 hours remaining, 211.242188 MB of memory in use. ENERGY: 8587000 610.9868 1835.3249 1751.2272 103.4925 -212000.0507 17926.5709 0.0000 0.0000 34559.8870 -155212.5614 299.7213 -189772.4484 -155131.5620 299.7897 -183.3170 -156.4200 563030.9139 2.3757 2.3991 PRESSURE: 8588000 -51.5731 41.7606 -36.5634 41.7614 -98.072 88.2877 -36.5642 88.2867 187.912 GPRESSURE: 8588000 -0.893599 -19.399 -62.1354 63.7283 -87.9413 86.6235 -22.5419 33.4026 231.432 PRESSAVG: 8588000 8.02484 21.6408 -4.37918 21.6408 12.7562 13.1017 -4.37919 13.1018 -8.60638 GPRESSAVG: 8588000 8.11114 22.0383 -4.04176 20.9772 12.7649 12.9655 -4.79008 13.2999 -8.87669 TIMING: 8588000 CPU: 22333.2, 0.00256664/step Wall: 22333.2, 0.00256664/step, 1.00669 hours remaining, 211.242188 MB of memory in use. ENERGY: 8588000 600.7591 1756.3963 1714.4071 93.2017 -211912.4325 18155.1988 0.0000 0.0000 34468.8281 -155123.6414 298.9316 -189592.4695 -155038.7001 299.9988 12.7556 47.5324 561007.1737 4.0582 3.9998 LDB: ============= START OF LOAD BALANCING ============== 22337.3 LDB: ============== END OF LOAD BALANCING =============== 22337.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22337.3 LDB: ============= START OF LOAD BALANCING ============== 22337.5 LDB: Largest compute 5842 load 0.024793 is 20.8% of average load 0.119237 LDB: Average compute 0.001329 is 1.1% of average load 0.119237 LDB: TIME 22337.5 LOAD: AVG 0.119237 MAX 0.16588 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.906 MB LDB: TIME 22337.5 LOAD: AVG 0.119237 MAX 0.16588 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.109 MB LDB: TIME 22337.5 LOAD: AVG 0.119237 MAX 0.16588 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22337.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22337.5 PRESSURE: 8589000 36.622 63.8095 -46.0131 63.8087 335.492 84.6623 -46.0139 84.6632 -207.473 GPRESSURE: 8589000 -14.5311 3.12938 -65.1599 70.6915 453.7 109.308 -56.1759 66.3081 -164.82 PRESSAVG: 8589000 -28.8089 -0.737191 -21.6386 -0.737164 17.5742 37.8536 -21.6386 37.8536 11.6733 GPRESSAVG: 8589000 -28.6407 -1.38244 -21.5703 -0.364919 17.5389 37.962 -21.9803 37.769 11.7148 TIMING: 8589000 CPU: 22335.8, 0.00258064/step Wall: 22335.8, 0.00258064/step, 1.01147 hours remaining, 214.640625 MB of memory in use. ENERGY: 8589000 603.4803 1725.4765 1739.7711 105.9815 -212082.1142 18156.4123 0.0000 0.0000 34439.3663 -155311.6263 298.6760 -189750.9925 -155225.3807 299.8270 54.8804 91.4497 560407.0945 0.1462 0.2043 WRITING VELOCITIES TO RESTART FILE AT STEP 8590000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8590000 WRITING COORDINATES TO RESTART FILE AT STEP 8590000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8590000 -109.284 -180.696 -82 -180.697 -34.5597 -60.9177 -82.0001 -60.9173 -41.6888 GPRESSURE: 8590000 -47.0673 -193.447 -85.1844 -162.156 -28.2849 -121.452 -38.0318 -109.157 -9.91739 PRESSAVG: 8590000 -10.8234 -30.9505 -1.90801 -30.9505 38.0459 -39.4291 -1.90803 -39.4291 -33.9451 GPRESSAVG: 8590000 -10.7764 -30.9295 -2.28902 -31.2644 37.9824 -39.1315 -1.54286 -39.8186 -33.8108 TIMING: 8590000 CPU: 22338.5, 0.00271487/step Wall: 22338.5, 0.00271487/step, 1.06332 hours remaining, 214.765625 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: 8590000 610.3979 1777.4346 1722.1909 104.2623 -211921.6930 18092.7747 0.0000 0.0000 34578.0684 -155036.5643 299.8789 -189614.6327 -154949.3034 299.9320 -61.8443 -28.4232 561179.0858 -2.2409 -2.2016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8590000 PRESSURE: 8591000 -208.223 -50.0525 -52.8801 -50.0525 -229.387 100.592 -52.8808 100.592 -180.949 GPRESSURE: 8591000 -185.964 -61.2518 -5.86746 -64.7817 -162.227 90.8936 -26.2714 123.988 -177.324 PRESSAVG: 8591000 -12.4191 -14.7127 -9.99872 -14.7127 50.1436 12.4025 -9.99872 12.4025 -23.5463 GPRESSAVG: 8591000 -12.6392 -14.2352 -10.1931 -14.439 50.1886 12.1025 -9.858 12.3773 -23.4454 TIMING: 8591000 CPU: 22341.1, 0.00257494/step Wall: 22341.1, 0.00257494/step, 1.0078 hours remaining, 214.765625 MB of memory in use. ENERGY: 8591000 628.3440 1744.1923 1744.2880 98.0056 -211827.8971 17919.7827 0.0000 0.0000 34670.2288 -155023.0557 300.6782 -189693.2845 -154925.9797 300.1981 -206.1861 -175.1720 560328.8040 4.7260 4.7013 PRESSURE: 8592000 -262.848 -111.58 37.0416 -111.58 -26.7855 -80.2005 37.0429 -80.1998 -51.4752 GPRESSURE: 8592000 -229.767 -99.5287 -31.0895 -143.157 36.1234 -72.5713 62.3187 -130.505 -47.4421 PRESSAVG: 8592000 22.3407 -10.5282 -14.496 -10.5282 -33.4715 14.774 -14.496 14.774 26.9273 GPRESSAVG: 8592000 22.4223 -10.5361 -14.3243 -10.3912 -33.4888 14.7101 -14.6713 14.9949 26.7775 TIMING: 8592000 CPU: 22343.7, 0.00256968/step Wall: 22343.7, 0.00256968/step, 1.00503 hours remaining, 214.765625 MB of memory in use. ENERGY: 8592000 612.9355 1793.4354 1746.1217 91.5597 -212367.3552 18071.8990 0.0000 0.0000 35015.9062 -155035.4977 303.6761 -190051.4038 -154935.0419 300.8219 -113.7029 -80.3618 561539.5109 5.2655 5.2370 LDB: ============= START OF LOAD BALANCING ============== 22347.7 LDB: ============== END OF LOAD BALANCING =============== 22347.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22347.7 LDB: ============= START OF LOAD BALANCING ============== 22348 LDB: Largest compute 5842 load 0.023771 is 19.9% of average load 0.119156 LDB: Average compute 0.001332 is 1.1% of average load 0.119156 LDB: TIME 22348 LOAD: AVG 0.119156 MAX 0.164434 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.164 MB LDB: TIME 22348 LOAD: AVG 0.119156 MAX 0.164434 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.164 MB LDB: TIME 22348 LOAD: AVG 0.119156 MAX 0.164434 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22348 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22348 PRESSURE: 8593000 274.082 -102.525 -20.1014 -102.526 61.7628 108.178 -20.1015 108.179 154.356 GPRESSURE: 8593000 382.937 -115.036 90.7695 -110.778 67.1787 152.58 -74.9827 91.0999 126.698 PRESSAVG: 8593000 7.39596 29.5155 37.7935 29.5156 -13.9787 32.2349 37.7935 32.2349 9.02655 GPRESSAVG: 8593000 7.18085 29.4911 38.5851 29.103 -13.899 31.9081 37.6365 32.7633 9.12875 TIMING: 8593000 CPU: 22346.2, 0.00258586/step Wall: 22346.2, 0.00258586/step, 1.01064 hours remaining, 211.410156 MB of memory in use. ENERGY: 8593000 647.0577 1839.8356 1768.8586 110.4885 -212638.8332 18563.7601 0.0000 0.0000 34656.2267 -155052.6060 300.5568 -189708.8327 -154961.7015 300.1700 163.4003 192.2709 560437.0393 0.8146 0.8035 PRESSURE: 8594000 -85.452 1.82067 129.998 1.82202 -206.82 148.67 129.998 148.669 -206.419 GPRESSURE: 8594000 -105.885 -35.4967 137.008 79.8923 -167.865 68.6624 105.703 137.174 -123.417 PRESSAVG: 8594000 -22.9279 20.9853 22.1489 20.9853 33.935 40.9792 22.1488 40.9791 -9.15813 GPRESSAVG: 8594000 -22.9549 20.4885 21.3916 20.9938 33.8343 41.4886 22.3313 40.4116 -9.21098 TIMING: 8594000 CPU: 22348.8, 0.00257454/step Wall: 22348.8, 0.00257454/step, 1.0055 hours remaining, 211.609375 MB of memory in use. ENERGY: 8594000 623.9629 1777.4466 1731.0019 108.6169 -212322.0177 18204.7101 0.0000 0.0000 34471.5602 -155404.7192 298.9552 -189876.2794 -155305.4581 299.3447 -166.2303 -132.3893 563199.1872 0.6163 0.5562 PRESSURE: 8595000 -104.759 -128.624 24.9131 -128.623 -90.2251 12.695 24.9142 12.6951 -148.743 GPRESSURE: 8595000 -46.0358 -225.547 -25.2789 -96.2447 -70.1473 -25.7818 -4.60291 -20.3069 -133.628 PRESSAVG: 8595000 -20.4003 -17.4662 17.4931 -17.4662 10.4657 -4.35957 17.4931 -4.35951 9.35303 GPRESSAVG: 8595000 -20.2633 -17.1437 17.5466 -17.426 10.6023 -4.67788 17.6635 -4.49847 9.35598 TIMING: 8595000 CPU: 22351.4, 0.00257691/step Wall: 22351.4, 0.00257691/step, 1.00571 hours remaining, 211.609375 MB of memory in use. ENERGY: 8595000 623.0385 1781.3626 1752.7509 103.0481 -212173.6564 18028.4404 0.0000 0.0000 34269.9387 -155615.0772 297.2067 -189885.0159 -155518.5261 299.0945 -114.5758 -83.2704 560728.1644 -0.1938 -0.1017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8595000 WRITING COORDINATES TO DCD FILE MD.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: 8596000 285.856 33.7631 82.0427 33.7634 128.325 68.1254 82.0421 68.1264 143.448 GPRESSURE: 8596000 322.014 47.4246 59.0816 18.4206 186.222 51.9266 57.5379 95.6968 147.706 PRESSAVG: 8596000 5.69218 1.12685 16.9174 1.12686 -0.761732 -14.1902 16.9174 -14.1902 20.4121 GPRESSAVG: 8596000 5.70189 0.810478 16.8984 0.995195 -0.806857 -13.9843 17.138 -14.0404 20.5534 TIMING: 8596000 CPU: 22354.3, 0.00287775/step Wall: 22354.3, 0.00287775/step, 1.12232 hours remaining, 211.609375 MB of memory in use. ENERGY: 8596000 595.4742 1775.6239 1738.0395 87.7640 -212585.2037 18509.7363 0.0000 0.0000 34534.8367 -155343.7292 299.5040 -189878.5658 -155245.8564 298.8417 185.8761 218.6472 561006.4482 8.4475 8.4828 LDB: ============= START OF LOAD BALANCING ============== 22358.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22358.3 LDB: =============== DONE WITH MIGRATION ================ 22358.3 LDB: ============= START OF LOAD BALANCING ============== 22358.6 LDB: Largest compute 5842 load 0.024562 is 20.6% of average load 0.119176 LDB: Average compute 0.001340 is 1.1% of average load 0.119176 LDB: TIME 22358.6 LOAD: AVG 0.119176 MAX 0.163494 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.965 MB LDB: TIME 22358.6 LOAD: AVG 0.119176 MAX 0.163493 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: TIME 22358.6 LOAD: AVG 0.119176 MAX 0.163493 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.965 MB LDB: ============== END OF LOAD BALANCING =============== 22358.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22358.6 PRESSURE: 8597000 28.124 173.394 -140.148 173.394 48.2973 17.1157 -140.147 17.1151 -16.9931 GPRESSURE: 8597000 76.3663 150.33 -159.154 158.375 77.9927 -29.5446 -72.0542 38.4394 7.96783 PRESSAVG: 8597000 -39.0298 18.2356 22.949 18.2356 -15.5776 -0.0292727 22.949 -0.0293061 38.2267 GPRESSAVG: 8597000 -39.1274 18.4136 22.9991 18.1419 -15.6902 0.164538 22.3662 -0.508568 38.3593 TIMING: 8597000 CPU: 22356.9, 0.0025885/step Wall: 22356.9, 0.0025885/step, 1.0088 hours remaining, 212.753906 MB of memory in use. ENERGY: 8597000 602.8439 1755.9294 1751.5620 89.2565 -212515.7223 18355.1617 0.0000 0.0000 34399.0656 -155561.9031 298.3265 -189960.9687 -155461.2005 298.6328 19.8094 54.1089 561271.5579 -5.4602 -5.4861 PRESSURE: 8598000 -70.6832 5.90592 -167.145 5.90512 -313.242 27.7114 -167.144 27.7114 104.415 GPRESSURE: 8598000 -34.3949 72.2158 -138.639 -90.4701 -305.554 -23.0312 -122.961 20.5101 149.154 PRESSAVG: 8598000 36.6445 10.1564 18.2408 10.1564 -41.1971 -5.50432 18.2408 -5.50436 15.6516 GPRESSAVG: 8598000 36.3294 10.0763 18.2795 10.4295 -40.8802 -5.78494 18.1786 -4.83696 15.7852 TIMING: 8598000 CPU: 22359.4, 0.00256832/step Wall: 22359.4, 0.00256832/step, 1.00022 hours remaining, 212.765625 MB of memory in use. ENERGY: 8598000 625.7049 1784.2303 1712.1854 109.3672 -212576.1183 18305.0793 0.0000 0.0000 34267.7416 -155771.8095 297.1876 -190039.5511 -155680.9008 298.6633 -93.1701 -63.5983 561776.7370 3.6997 3.7448 PRESSURE: 8599000 -6.56288 -112.07 20.2698 -112.07 -301.32 -26.8227 20.2703 -26.8234 -26.0764 GPRESSURE: 8599000 17.2292 -96.5763 62.8546 -202.86 -270.222 -92.0578 -31.6939 79.5375 0.489222 PRESSAVG: 8599000 32.2833 2.11015 12.2535 2.11014 -14.4535 6.31963 12.2535 6.31961 5.31305 GPRESSAVG: 8599000 32.4915 1.86222 12.1799 1.95688 -14.6593 6.20076 12.2814 6.09276 5.22794 TIMING: 8599000 CPU: 22362, 0.00257112/step Wall: 22362, 0.00257112/step, 1.00059 hours remaining, 212.765625 MB of memory in use. ENERGY: 8599000 595.1543 1795.2198 1742.6952 98.0814 -212580.3494 18312.9526 0.0000 0.0000 34589.3520 -155446.8941 299.9768 -190036.2461 -155346.1445 299.1294 -111.3197 -84.1678 562787.5663 7.7143 7.6867 WRITING VELOCITIES TO RESTART FILE AT STEP 8600000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8600000 WRITING COORDINATES TO RESTART FILE AT STEP 8600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8600000 258.251 89.8844 115.794 89.8858 42.4154 -9.05409 115.794 -9.05291 61.5556 GPRESSURE: 8600000 243.857 141.178 202.254 128.856 59.6623 8.1155 33.108 -46.882 165.205 PRESSAVG: 8600000 -29.6369 17.5058 3.75637 17.5058 3.54366 -12.8378 3.75637 -12.8377 20.5288 GPRESSAVG: 8600000 -29.5429 17.26 3.68859 17.6223 3.50367 -12.3476 3.95059 -12.6147 20.5246 TIMING: 8600000 CPU: 22364.6, 0.00260409/step Wall: 22364.6, 0.00260409/step, 1.0127 hours remaining, 212.765625 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 584.5845 1820.1495 1749.6184 100.6059 -212169.8275 18280.0977 0.0000 0.0000 34596.8563 -155037.9152 300.0419 -189634.7715 -154943.6309 299.6290 120.7407 156.2415 561520.7062 -1.8548 -1.8382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8600000 LDB: ============= START OF LOAD BALANCING ============== 22368.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22368.7 LDB: =============== DONE WITH MIGRATION ================ 22368.7 LDB: ============= START OF LOAD BALANCING ============== 22368.9 LDB: Largest compute 5842 load 0.025261 is 21.2% of average load 0.119220 LDB: Average compute 0.001341 is 1.1% of average load 0.119220 LDB: TIME 22368.9 LOAD: AVG 0.11922 MAX 0.164843 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 22368.9 LOAD: AVG 0.11922 MAX 0.164843 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 22368.9 LOAD: AVG 0.11922 MAX 0.164843 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22368.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22368.9 PRESSURE: 8601000 125.405 -221.026 64.8114 -221.024 94.6875 -21.8794 64.8104 -21.8799 -50.9811 GPRESSURE: 8601000 159.869 -63.3662 -27.6024 -271.767 103.338 -73.1134 89.4672 -28.9554 0.880557 PRESSAVG: 8601000 3.02391 12.5176 40.2064 12.5177 24.0035 7.98619 40.2064 7.98617 -13.0379 GPRESSAVG: 8601000 3.09218 12.9924 40.346 12.6059 24.3435 7.80752 40.1092 8.11461 -13.3979 TIMING: 8601000 CPU: 22367.2, 0.00259521/step Wall: 22367.2, 0.00259521/step, 1.00853 hours remaining, 212.121094 MB of memory in use. ENERGY: 8601000 621.2455 1768.6033 1739.5054 97.5245 -212299.6809 18429.6195 0.0000 0.0000 34437.0096 -155206.1731 298.6556 -189643.1827 -155114.7847 300.0048 56.3706 88.0291 561494.1088 4.6632 4.6793 PRESSURE: 8602000 -323.013 -46.3563 14.2423 -46.357 -252.064 219.672 14.2425 219.672 55.3308 GPRESSURE: 8602000 -282.219 -9.12736 28.8232 -35.8585 -220.346 156.338 44.5758 287.739 85.8406 PRESSAVG: 8602000 5.68161 11.8824 2.73115 11.8825 -30.4608 -15.5691 2.73112 -15.5691 -8.84941 GPRESSAVG: 8602000 5.56578 11.5807 2.80529 11.9217 -30.344 -15.5363 2.97725 -15.2557 -8.60713 TIMING: 8602000 CPU: 22369.8, 0.00257802/step Wall: 22369.8, 0.00257802/step, 1.00113 hours remaining, 212.121094 MB of memory in use. ENERGY: 8602000 657.7744 1763.2412 1763.1448 86.0373 -212434.3922 18184.1088 0.0000 0.0000 34636.9936 -155343.0922 300.3900 -189980.0858 -155243.6165 299.6666 -173.2486 -138.9080 563052.0201 -11.2095 -11.1284 PRESSURE: 8603000 34.0753 26.089 176.711 26.0878 -368.232 112.777 176.711 112.778 -216.606 GPRESSURE: 8603000 73.7509 -5.25847 115.69 55.0723 -279.591 106.559 288.483 174.854 -242.955 PRESSAVG: 8603000 1.79034 -20.0282 1.55964 -20.0283 4.62739 33.9709 1.55962 33.9708 -4.40805 GPRESSAVG: 8603000 1.78396 -20.1071 1.26168 -20.295 4.61661 33.7115 1.69183 33.6202 -4.25263 TIMING: 8603000 CPU: 22372.4, 0.00257261/step Wall: 22372.4, 0.00257261/step, 0.998317 hours remaining, 212.121094 MB of memory in use. ENERGY: 8603000 592.5267 1762.9193 1750.2394 92.2598 -212027.9580 17903.3284 0.0000 0.0000 34629.8390 -155296.8454 300.3279 -189926.6844 -155194.8225 299.4323 -183.5877 -149.5983 562754.7576 0.6699 0.7160 PRESSURE: 8604000 -145.779 7.23677 -27.7221 7.23526 -46.4689 -45.4281 -27.7224 -45.4287 -409.309 GPRESSURE: 8604000 -52.6806 68.6951 -29.7715 39.8133 -49.8587 -104.809 -21.1934 -35.4573 -404.557 PRESSAVG: 8604000 11.9966 -13.8877 -7.9448 -13.8877 13.9835 15.2437 -7.94479 15.2437 -37.0267 GPRESSAVG: 8604000 12.2025 -13.6636 -7.31179 -13.9763 14.0737 15.1426 -8.15251 15.3663 -37.5009 TIMING: 8604000 CPU: 22374.9, 0.00257426/step Wall: 22374.9, 0.00257426/step, 0.998242 hours remaining, 212.121094 MB of memory in use. ENERGY: 8604000 619.2810 1760.5636 1749.3990 108.2445 -212349.4827 18009.9267 0.0000 0.0000 34676.9544 -155425.1136 300.7365 -190102.0680 -155333.1528 299.4363 -200.5190 -169.0320 562205.9064 -3.6822 -3.7415 LDB: ============= START OF LOAD BALANCING ============== 22379 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22379 LDB: =============== DONE WITH MIGRATION ================ 22379 LDB: ============= START OF LOAD BALANCING ============== 22379.2 LDB: Largest compute 5842 load 0.024869 is 20.9% of average load 0.119272 LDB: Average compute 0.001334 is 1.1% of average load 0.119272 LDB: TIME 22379.2 LOAD: AVG 0.119272 MAX 0.164436 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.184 MB LDB: TIME 22379.2 LOAD: AVG 0.119272 MAX 0.164436 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.184 MB LDB: TIME 22379.2 LOAD: AVG 0.119272 MAX 0.164436 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22379.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22379.2 PRESSURE: 8605000 25.769 259.963 90.3181 259.963 40.8969 -160.063 90.3174 -160.061 82.7092 GPRESSURE: 8605000 74.8774 155.266 56.2476 344.908 70.0691 -74.9596 8.72983 -181.311 115.851 PRESSAVG: 8605000 -17.9716 -1.09224 36.8128 -1.09226 -13.4798 29.9191 36.8128 29.9191 16.6206 GPRESSAVG: 8605000 -17.9244 -0.947657 36.5234 -1.0277 -13.6305 30.2501 36.6683 29.8793 16.6017 TIMING: 8605000 CPU: 22377.5, 0.00259004/step Wall: 22377.5, 0.00259004/step, 1.00364 hours remaining, 210.902344 MB of memory in use. ENERGY: 8605000 650.0382 1798.1886 1755.1883 95.4263 -213150.7777 18783.0381 0.0000 0.0000 34470.6612 -155598.2370 298.9474 -190068.8982 -155507.4575 298.6377 49.7917 86.9325 562265.8570 -4.9436 -4.9844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8605000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8605000 WRITING COORDINATES TO RESTART FILE AT STEP 8605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8606000 152.223 -80.2032 98.4354 -80.2024 -144.305 118.081 98.4351 118.08 -18.6616 GPRESSURE: 8606000 228.405 -37.8711 92.1973 -54.6043 -109.776 122.869 13.7273 137.224 -28.5871 PRESSAVG: 8606000 -26.2285 -9.7162 30.8014 -9.71621 27.3696 3.64567 30.8014 3.64568 11.5385 GPRESSAVG: 8606000 -26.441 -10.3249 30.6936 -9.88177 27.4783 3.61498 31.1066 3.35405 11.619 TIMING: 8606000 CPU: 22380.1, 0.00262408/step Wall: 22380.1, 0.00262408/step, 1.0161 hours remaining, 211.226562 MB of memory in use. ENERGY: 8606000 614.4666 1747.1349 1735.8573 110.1102 -212319.1810 18214.4057 0.0000 0.0000 34286.5273 -155610.6790 297.3505 -189897.2063 -155513.2714 298.7217 -3.5812 30.0141 561584.4332 4.2265 4.2188 PRESSURE: 8607000 -116.697 -99.1029 -27.9649 -99.1028 214.234 19.5299 -27.9658 19.5295 -5.31958 GPRESSURE: 8607000 -94.4173 -10.1031 -12.9564 -205.342 233.44 108.497 -79.1925 -61.5278 73.2589 PRESSAVG: 8607000 12.0503 10.6967 -4.28811 10.6967 -42.6809 -30.1655 -4.28805 -30.1655 40.3544 GPRESSAVG: 8607000 12.1526 10.748 -4.23548 10.6905 -42.6726 -30.3552 -4.63809 -30.2496 40.0408 TIMING: 8607000 CPU: 22382.7, 0.00256279/step Wall: 22382.7, 0.00256279/step, 0.991658 hours remaining, 211.226562 MB of memory in use. ENERGY: 8607000 597.8246 1756.6773 1759.6112 90.6913 -212312.9481 18325.8392 0.0000 0.0000 34363.0527 -155419.2519 298.0142 -189782.3046 -155327.2131 298.9461 30.7391 70.7604 562738.8466 3.2412 3.1736 PRESSURE: 8608000 -70.5542 -85.3533 53.4627 -85.3512 -10.3337 -53.0348 53.464 -53.035 274.303 GPRESSURE: 8608000 -33.7738 -120.484 51.0096 -94.1021 59.8486 -83.4193 28.6886 -94.8509 263.099 PRESSAVG: 8608000 -1.63389 -16.719 -11.3225 -16.7191 -13.5552 -21.9416 -11.3225 -21.9415 21.4013 GPRESSAVG: 8608000 -1.92249 -16.777 -11.5917 -16.987 -13.3136 -22.0197 -11.0888 -21.8936 21.4417 TIMING: 8608000 CPU: 22385.3, 0.00255876/step Wall: 22385.3, 0.00255876/step, 0.989388 hours remaining, 211.226562 MB of memory in use. ENERGY: 8608000 587.5074 1767.8256 1730.3469 93.3440 -212614.8326 18258.3891 0.0000 0.0000 34315.8269 -155861.5927 297.6046 -190177.4196 -155767.4362 298.3666 64.4719 96.3913 562041.0285 2.0707 2.0685 LDB: ============= START OF LOAD BALANCING ============== 22389.3 LDB: ============== END OF LOAD BALANCING =============== 22389.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22389.3 LDB: ============= START OF LOAD BALANCING ============== 22389.6 LDB: Largest compute 5842 load 0.024632 is 20.7% of average load 0.119245 LDB: Average compute 0.001340 is 1.1% of average load 0.119245 LDB: TIME 22389.6 LOAD: AVG 0.119245 MAX 0.16255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.93 MB LDB: TIME 22389.6 LOAD: AVG 0.119245 MAX 0.16255 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: TIME 22389.6 LOAD: AVG 0.119245 MAX 0.16255 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: ============== END OF LOAD BALANCING =============== 22389.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22389.6 PRESSURE: 8609000 3.08824 23.2276 -33.6965 23.2269 41.6238 -46.7643 -33.6956 -46.7644 -90.8781 GPRESSURE: 8609000 7.00585 -52.8595 -172.42 43.1343 83.5742 48.949 44.5136 23.6571 -29.7332 PRESSAVG: 8609000 -47.4352 -51.5514 -13.2609 -51.5514 25.984 14.4925 -13.2609 14.4925 10.5269 GPRESSAVG: 8609000 -47.4547 -51.6394 -13.796 -51.3933 26.2004 14.8033 -12.9658 15.0715 10.3719 TIMING: 8609000 CPU: 22387.8, 0.00258354/step Wall: 22387.8, 0.00258354/step, 0.998252 hours remaining, 211.808594 MB of memory in use. ENERGY: 8609000 581.8125 1776.7687 1749.4965 105.9394 -213076.2355 18344.4388 0.0000 0.0000 34750.2276 -155767.5520 301.3720 -190517.7795 -155673.5587 298.0105 -15.3887 20.2823 560456.5727 -3.6414 -3.6275 WRITING COORDINATES TO DCD FILE MD.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: 8610000 39.4934 -69.0001 47.5681 -69.0005 -86.5131 67.3021 47.568 67.3012 92.0116 GPRESSURE: 8610000 47.0893 27.2212 -8.58251 -88.0114 13.5925 18.8406 103.227 129.892 74.1977 PRESSAVG: 8610000 9.59892 -1.86823 -27.5685 -1.86824 10.7522 5.72114 -27.5685 5.72116 -25.621 GPRESSAVG: 8610000 9.78465 -1.82816 -26.7691 -1.62006 10.5002 5.98044 -28.1534 5.01763 -25.5312 TIMING: 8610000 CPU: 22390.4, 0.00259874/step Wall: 22390.4, 0.00259874/step, 1.0034 hours remaining, 211.933594 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: 8610000 593.1498 1795.8898 1728.8862 100.6559 -212609.5560 18243.3776 0.0000 0.0000 34641.6648 -155505.9319 300.4305 -190147.5966 -155411.7740 298.2715 14.9973 44.9598 560839.5467 -1.7566 -1.7488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8610000 PRESSURE: 8611000 -23.2868 -31.5353 49.808 -31.5353 -135.272 128.272 49.8084 128.271 -75.5332 GPRESSURE: 8611000 32.0268 -61.8776 44.1754 6.42583 -74.8076 111.232 32.3469 164.541 -81.9701 PRESSAVG: 8611000 21.7826 -3.83542 -9.32755 -3.83545 -21.2615 -0.0527148 -9.32759 -0.0527165 -1.40178 GPRESSAVG: 8611000 21.2686 -4.11461 -9.30089 -3.9647 -21.09 -0.0686642 -9.51788 0.0453475 -1.1133 TIMING: 8611000 CPU: 22393, 0.00256679/step Wall: 22393, 0.00256679/step, 0.990351 hours remaining, 211.933594 MB of memory in use. ENERGY: 8611000 578.9148 1801.7605 1739.0422 106.6540 -212231.7172 18069.8108 0.0000 0.0000 34403.4251 -155532.1099 298.3643 -189935.5349 -155442.4270 298.1742 -78.0308 -41.5836 563503.4897 -0.2936 -0.3115 PRESSURE: 8612000 247.964 -10.7467 -62.3216 -10.7471 63.5191 -87.1345 -62.3223 -87.1348 -164.26 GPRESSURE: 8612000 266.037 -10.2136 -7.80937 -35.1885 46.2762 -110.873 -43.7435 -28.9477 -62.8452 PRESSAVG: 8612000 -24.7541 22.6781 1.24897 22.6781 17.4136 34.0126 1.24902 34.0125 0.299531 GPRESSAVG: 8612000 -24.5699 22.4695 0.730605 22.939 17.581 33.7034 1.93683 34.2896 0.194941 TIMING: 8612000 CPU: 22395.6, 0.00257441/step Wall: 22395.6, 0.00257441/step, 0.992579 hours remaining, 211.933594 MB of memory in use. ENERGY: 8612000 599.7009 1784.2679 1750.6899 107.9023 -212342.6461 18187.2590 0.0000 0.0000 34645.5908 -155267.2353 300.4645 -189912.8261 -155175.3113 298.8910 49.0744 83.1561 561264.6838 -2.3470 -2.2647 LDB: ============= START OF LOAD BALANCING ============== 22399.6 LDB: ============== END OF LOAD BALANCING =============== 22399.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22399.6 LDB: ============= START OF LOAD BALANCING ============== 22399.9 LDB: Largest compute 5842 load 0.025504 is 21.4% of average load 0.119154 LDB: Average compute 0.001337 is 1.1% of average load 0.119154 LDB: TIME 22399.9 LOAD: AVG 0.119154 MAX 0.163712 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 22399.9 LOAD: AVG 0.119154 MAX 0.163712 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: TIME 22399.9 LOAD: AVG 0.119154 MAX 0.163712 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22399.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22399.9 PRESSURE: 8613000 -148.647 -84.1885 75.2478 -84.1873 -36.7372 186.996 75.2472 186.998 108.233 GPRESSURE: 8613000 -106.391 -115.208 31.0535 -70.7324 8.89808 135.139 29.5755 181.469 122.569 PRESSAVG: 8613000 30.9307 -0.617905 -24.1382 -0.617858 4.98254 4.66853 -24.1382 4.66854 -50.0362 GPRESSAVG: 8613000 30.8822 -0.262047 -24.2739 -1.32625 4.82015 4.73809 -24.0374 4.82281 -49.9796 TIMING: 8613000 CPU: 22398.2, 0.00257509/step Wall: 22398.2, 0.00257509/step, 0.992124 hours remaining, 212.058594 MB of memory in use. ENERGY: 8613000 590.0286 1785.9474 1713.1127 90.4485 -212501.3523 18330.2616 0.0000 0.0000 34645.9587 -155345.5947 300.4677 -189991.5534 -155250.0356 299.1611 -25.7168 8.3589 560979.8555 -4.7077 -4.7591 PRESSURE: 8614000 161.232 -79.6655 76.3013 -79.665 46.2672 -18.3586 76.3003 -18.3586 49.83 GPRESSURE: 8614000 196.612 -137.426 61.8202 -41.0491 83.8319 37.7172 137.281 -102.457 74.0937 PRESSAVG: 8614000 8.04573 -26.0132 20.8924 -26.0131 3.53776 -2.1107 20.8924 -2.11074 4.63467 GPRESSAVG: 8614000 8.01105 -26.0273 21.1479 -25.3263 3.74652 -2.20987 20.9304 -2.45822 4.43465 TIMING: 8614000 CPU: 22400.7, 0.00257185/step Wall: 22400.7, 0.00257185/step, 0.990161 hours remaining, 212.257812 MB of memory in use. ENERGY: 8614000 560.1494 1755.0276 1725.8925 97.6381 -211882.1074 18186.8428 0.0000 0.0000 34431.1540 -155125.4030 298.6048 -189556.5569 -155042.8605 299.1804 85.7763 118.1791 562237.9730 5.4061 5.3974 PRESSURE: 8615000 68.9862 107.574 -145.326 107.574 -200.789 -47.2462 -145.327 -47.247 -22.1075 GPRESSURE: 8615000 78.8952 21.676 -105.289 192.009 -149.631 -45.4907 -107.869 -106.682 10.2576 PRESSAVG: 8615000 21.7635 -13.7083 -27.0509 -13.7083 -25.726 -34.2713 -27.0509 -34.2713 -12.6397 GPRESSAVG: 8615000 21.661 -13.8256 -27.2564 -13.8215 -25.6562 -33.8482 -27.1986 -34.2083 -12.4028 TIMING: 8615000 CPU: 22403.3, 0.00256719/step Wall: 22403.3, 0.00256719/step, 0.987656 hours remaining, 212.257812 MB of memory in use. ENERGY: 8615000 564.0110 1807.8437 1725.9106 103.6024 -211874.1346 18135.6309 0.0000 0.0000 34517.0606 -155020.0754 299.3498 -189537.1360 -154928.7363 299.6119 -51.3033 -20.1593 561989.6932 -5.5341 -5.4660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8615000 WRITING COORDINATES TO DCD FILE MD.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 171.521 156.43 -128.084 156.431 25.7472 -78.204 -128.083 -78.2023 -201.556 GPRESSURE: 8616000 233.399 131.565 -58.247 159.822 24.2466 19.0886 -177.964 -153.312 -162.306 PRESSAVG: 8616000 -19.1399 -21.8313 34.101 -21.8313 10.1194 -20.3854 34.101 -20.3854 -0.0837146 GPRESSAVG: 8616000 -18.984 -22.2371 34.1105 -21.7725 10.0025 -20.415 34.2228 -20.2253 0.033679 TIMING: 8616000 CPU: 22405.9, 0.00258485/step Wall: 22405.9, 0.00258485/step, 0.993731 hours remaining, 212.257812 MB of memory in use. ENERGY: 8616000 594.7396 1780.9517 1730.5544 108.9949 -211965.3242 18201.3699 0.0000 0.0000 34722.7214 -154825.9922 301.1334 -189548.7136 -154733.7596 300.3925 -1.4292 31.7799 563664.1112 -3.0347 -2.9826 LDB: ============= START OF LOAD BALANCING ============== 22409.9 LDB: ============== END OF LOAD BALANCING =============== 22409.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22409.9 LDB: ============= START OF LOAD BALANCING ============== 22410.2 LDB: Largest compute 5842 load 0.024653 is 20.7% of average load 0.119123 LDB: Average compute 0.001333 is 1.1% of average load 0.119123 LDB: TIME 22410.2 LOAD: AVG 0.119123 MAX 0.163857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.871 MB LDB: TIME 22410.2 LOAD: AVG 0.119123 MAX 0.163857 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.895 MB LDB: TIME 22410.2 LOAD: AVG 0.119123 MAX 0.163857 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22410.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22410.2 PRESSURE: 8617000 62.2913 -134.166 155.771 -134.166 -96.316 58.245 155.771 58.2434 -122.915 GPRESSURE: 8617000 79.6566 -149.565 169.849 -198.183 -66.8808 81.7778 162.949 63.6688 -71.8681 PRESSAVG: 8617000 9.45315 -17.971 -11.8341 -17.971 15.1759 14.6918 -11.8341 14.6918 -12.9302 GPRESSAVG: 8617000 9.09888 -17.4732 -11.8235 -18.0989 15.5378 14.3975 -11.955 14.4835 -13.0228 TIMING: 8617000 CPU: 22408.5, 0.00258694/step Wall: 22408.5, 0.00258694/step, 0.993818 hours remaining, 211.296875 MB of memory in use. ENERGY: 8617000 596.0573 1738.8543 1730.4956 100.1380 -211861.8832 17992.3510 0.0000 0.0000 34590.1299 -155113.8572 299.9835 -189703.9871 -155020.2154 300.3266 -52.3131 -19.6975 561788.9582 3.8996 3.8713 PRESSURE: 8618000 -39.6175 94.6314 123.332 94.6321 102.95 31.566 123.332 31.567 126.348 GPRESSURE: 8618000 0.348377 60.639 126.657 86.0737 132.619 55.3462 99.5166 -24.0925 145.797 PRESSAVG: 8618000 0.269869 -1.36973 0.063457 -1.36972 -6.62735 7.46834 0.0634348 7.46833 -15.5847 GPRESSAVG: 8618000 0.0963576 -1.51502 -0.204273 -1.2122 -6.43158 7.53483 -0.181516 7.42052 -15.7875 TIMING: 8618000 CPU: 22411, 0.00256845/step Wall: 22411, 0.00256845/step, 0.985998 hours remaining, 211.296875 MB of memory in use. ENERGY: 8618000 596.3127 1736.5918 1705.3772 96.5757 -211846.4243 18240.5734 0.0000 0.0000 34480.6419 -154990.3516 299.0340 -189470.9935 -154895.1217 299.5138 63.2270 92.9216 562660.9076 -7.3140 -7.3743 PRESSURE: 8619000 -83.1789 -11.8747 -44.2279 -11.8749 -136.945 -14.8899 -44.2275 -14.8903 -32.2612 GPRESSURE: 8619000 -73.1985 -137.409 -21.0063 50.9645 -55.9328 -5.09208 -87.0277 -62.3376 -20.1459 PRESSAVG: 8619000 -1.17055 14.133 -21.9682 14.133 -4.3983 -7.8743 -21.9682 -7.87424 11.7446 GPRESSAVG: 8619000 -1.1922 14.1809 -21.9821 14.1402 -4.68422 -7.85017 -21.7979 -7.76653 11.4625 TIMING: 8619000 CPU: 22413.6, 0.00257155/step Wall: 22413.6, 0.00257155/step, 0.986475 hours remaining, 211.296875 MB of memory in use. ENERGY: 8619000 614.4531 1809.0139 1727.5479 97.2701 -212165.3635 18110.6529 0.0000 0.0000 34666.7191 -155139.7065 300.6478 -189806.4256 -155043.6620 299.8172 -84.1283 -49.7591 563016.4238 2.0586 1.8620 PRESSURE: 8620000 -88.9574 228.904 63.906 228.903 -39.0699 -26.0357 63.9057 -26.0372 -99.3602 GPRESSURE: 8620000 -89.788 183.677 67.2591 252.636 -23.1881 -86.1044 -19.315 -50.6215 -18.0174 PRESSAVG: 8620000 -10.6207 31.7474 -4.08933 31.7474 10.4903 -16.6807 -4.08934 -16.6807 -2.89715 GPRESSAVG: 8620000 -10.4958 31.8499 -3.84846 31.8956 10.2482 -16.1449 -4.04905 -17.0476 -2.63698 TIMING: 8620000 CPU: 22416.2, 0.00257773/step Wall: 22416.2, 0.00257773/step, 0.98813 hours remaining, 211.296875 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: 8620000 584.7241 1785.4730 1761.1805 97.0787 -212115.7113 18174.5325 0.0000 0.0000 34594.6090 -155118.1135 300.0224 -189712.7226 -155026.2097 299.6721 -75.7958 -43.6645 563059.5570 -1.0092 -0.9615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8620000 WRITING VELOCITIES TO RESTART FILE AT STEP 8620000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8620000 WRITING COORDINATES TO RESTART FILE AT STEP 8620000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 22420.6 LDB: ============== END OF LOAD BALANCING =============== 22420.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22420.6 LDB: ============= START OF LOAD BALANCING ============== 22420.9 LDB: Largest compute 5842 load 0.026004 is 21.8% of average load 0.119112 LDB: Average compute 0.001339 is 1.1% of average load 0.119112 LDB: TIME 22420.9 LOAD: AVG 0.119112 MAX 0.161659 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 22420.9 LOAD: AVG 0.119112 MAX 0.161659 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 22420.9 LOAD: AVG 0.119112 MAX 0.161659 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22420.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22420.9 PRESSURE: 8621000 -25.1722 -53.6093 -97.1286 -53.6082 -101.465 26.5743 -97.1287 26.5758 113.54 GPRESSURE: 8621000 36.2952 -73.1265 -69.3364 -154.887 -30.8031 61.6343 7.39901 -49.5944 76.083 PRESSAVG: 8621000 -1.69027 6.12272 14.5973 6.12271 -16.9612 -3.17978 14.5973 -3.17977 28.83 GPRESSAVG: 8621000 -1.93327 5.80797 14.3994 5.98247 -16.486 -3.1567 14.989 -2.60019 28.5968 TIMING: 8621000 CPU: 22419.1, 0.00295081/step Wall: 22419.1, 0.00295081/step, 1.13032 hours remaining, 211.808594 MB of memory in use. ENERGY: 8621000 602.0849 1763.9673 1768.5969 99.6919 -212521.4524 18363.9280 0.0000 0.0000 34624.6162 -155298.5672 300.2826 -189923.1835 -155205.7967 299.5050 -4.3654 27.1917 560052.7972 3.3929 3.3925 PRESSURE: 8622000 -71.5528 128.904 -74.1746 128.905 -115.12 -137.691 -74.1751 -137.691 -172.943 GPRESSURE: 8622000 -42.6083 114.615 -22.6347 95.9459 -73.4398 -61.7518 -63.1442 -187.17 -154.932 PRESSAVG: 8622000 1.69521 -3.58648 -3.58234 -3.58649 13.106 -25.0765 -3.58237 -25.0765 -0.839299 GPRESSAVG: 8622000 1.51589 -3.01058 -3.22357 -4.11675 13.205 -25.374 -4.27187 -25.6476 -0.67958 TIMING: 8622000 CPU: 22421.7, 0.00256702/step Wall: 22421.7, 0.00256702/step, 0.982596 hours remaining, 211.808594 MB of memory in use. ENERGY: 8622000 599.5740 1761.9567 1747.4331 106.6969 -212242.1195 17978.6043 0.0000 0.0000 34638.3765 -155409.4779 300.4020 -190047.8545 -155312.8964 299.3003 -119.8721 -90.3268 560644.6749 4.6540 4.6804 PRESSURE: 8623000 14.0888 50.5959 -67.5268 50.5964 168.742 65.6965 -67.5265 65.6971 123.767 GPRESSURE: 8623000 80.6622 45.7883 -39.188 62.5561 245.482 52.9213 -63.1608 26.0028 80.0088 PRESSAVG: 8623000 -12.6603 -4.09611 -15.1651 -4.0961 12.2471 -6.40481 -15.1651 -6.40485 -32.5987 GPRESSAVG: 8623000 -12.6763 -4.28546 -15.2055 -4.02621 11.913 -6.18194 -15.2288 -6.20603 -32.4133 TIMING: 8623000 CPU: 22424.3, 0.00256441/step Wall: 22424.3, 0.00256441/step, 0.980885 hours remaining, 211.808594 MB of memory in use. ENERGY: 8623000 606.1099 1780.0489 1728.2772 101.3653 -212954.2673 18376.4439 0.0000 0.0000 34719.0042 -155643.0179 301.1012 -190362.0221 -155546.2818 298.9354 102.1995 135.3842 558464.4630 -11.0040 -11.0589 PRESSURE: 8624000 15.0428 -58.1487 67.0051 -58.148 -130.311 -105.579 67.0058 -105.579 136.807 GPRESSURE: 8624000 65.2428 -33.24 124.521 -28.4803 -93.3202 -114.826 29.06 -41.3933 141.983 PRESSAVG: 8624000 -29.9713 -23.1783 -9.70058 -23.1783 13.8277 -4.76381 -9.70063 -4.76378 41.2342 GPRESSAVG: 8624000 -29.8925 -23.1008 -9.74252 -22.6141 13.9682 -4.86634 -9.5998 -4.33397 41.1015 TIMING: 8624000 CPU: 22426.8, 0.00256737/step Wall: 22426.8, 0.00256737/step, 0.981305 hours remaining, 211.808594 MB of memory in use. ENERGY: 8624000 601.7865 1769.5112 1746.6627 101.1111 -212562.8277 18330.2967 0.0000 0.0000 34414.8802 -155598.5793 298.4637 -190013.4596 -155512.5609 298.7034 7.1795 37.9685 561952.9197 8.3635 8.3924 LDB: ============= START OF LOAD BALANCING ============== 22430.9 LDB: ============== END OF LOAD BALANCING =============== 22430.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22430.9 LDB: ============= START OF LOAD BALANCING ============== 22431.1 LDB: Largest compute 5842 load 0.022573 is 18.9% of average load 0.119250 LDB: Average compute 0.001340 is 1.1% of average load 0.119250 LDB: TIME 22431.1 LOAD: AVG 0.11925 MAX 0.166335 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.578 MB LDB: TIME 22431.1 LOAD: AVG 0.11925 MAX 0.166335 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.777 MB LDB: TIME 22431.1 LOAD: AVG 0.11925 MAX 0.166335 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22431.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22431.1 PRESSURE: 8625000 -222.351 21.3184 -51.6784 21.3187 -121.742 53.6662 -51.6771 53.6667 -10.6373 GPRESSURE: 8625000 -142.796 61.731 -96.4072 -16.9884 -101.18 -6.85132 -18.0895 98.6241 -1.89261 PRESSAVG: 8625000 -3.54747 -17.246 -32.3971 -17.246 -31.9054 -15.2486 -32.3971 -15.2486 36.4934 GPRESSAVG: 8625000 -3.31929 -17.6714 -32.3031 -16.8639 -31.8621 -14.7623 -32.679 -15.4765 36.3094 TIMING: 8625000 CPU: 22429.4, 0.00258421/step Wall: 22429.4, 0.00258421/step, 0.987025 hours remaining, 210.382812 MB of memory in use. ENERGY: 8625000 581.1000 1776.9640 1768.1506 114.7210 -212498.9950 18067.1936 0.0000 0.0000 34652.1140 -155538.7518 300.5211 -190190.8658 -155445.4224 298.4276 -118.2433 -81.9563 559909.9369 0.3469 0.3760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8625000 WRITING COORDINATES TO DCD FILE MD.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 -21.6913 7.10673 47.8098 7.10595 -40.5058 -66.7819 47.8098 -66.7821 -119.548 GPRESSURE: 8626000 -9.72156 56.201 -26.5187 1.08966 28.611 -111.603 65.0344 -108.446 -105.505 PRESSAVG: 8626000 15.7172 -25.572 18.9081 -25.572 14.9898 -2.54886 18.9081 -2.5488 -29.7347 GPRESSAVG: 8626000 15.5975 -25.1939 18.9649 -25.6658 14.9417 -2.72673 19.4247 -2.68728 -29.3537 TIMING: 8626000 CPU: 22432.3, 0.00290768/step Wall: 22432.3, 0.00290768/step, 1.10976 hours remaining, 210.382812 MB of memory in use. ENERGY: 8626000 589.8998 1767.2494 1780.9722 97.5824 -212509.7890 18327.2979 0.0000 0.0000 34296.7284 -155650.0590 297.4390 -189946.7874 -155559.9483 298.0679 -60.5818 -28.8719 561479.5173 0.3241 0.3952 PRESSURE: 8627000 -64.2426 0.808582 -59.1814 0.80912 150.959 35.0328 -59.1819 35.0321 -257.838 GPRESSURE: 8627000 26.6125 -31.1647 17.6 -60.0784 166.672 42.6476 -114.763 -3.48693 -272.389 PRESSAVG: 8627000 -2.73532 -7.08745 -11.3982 -7.08743 7.92751 5.93145 -11.3982 5.93144 2.69548 GPRESSAVG: 8627000 -2.64737 -7.14706 -11.7094 -7.16802 8.07309 6.04736 -11.3743 6.13789 2.60322 TIMING: 8627000 CPU: 22434.9, 0.0025764/step Wall: 22434.9, 0.0025764/step, 0.982611 hours remaining, 210.382812 MB of memory in use. ENERGY: 8627000 560.3887 1718.0657 1764.5239 104.9770 -212424.6364 18288.3647 0.0000 0.0000 34623.3783 -155364.9381 300.2719 -189988.3165 -155273.1431 298.8686 -57.0404 -26.3681 562542.9109 2.6292 2.6763 PRESSURE: 8628000 -41.7152 -75.9902 -67.9319 -75.99 16.0314 -48.966 -67.9313 -48.9649 -2.04527 GPRESSURE: 8628000 11.0231 -78.7539 -44.4681 -73.514 0.143714 -49.4315 -43.7945 -69.7647 73.4991 PRESSAVG: 8628000 11.7898 -13.4475 10.7043 -13.4475 -21.3454 -9.47084 10.7043 -9.47084 -10.9205 GPRESSAVG: 8628000 11.9634 -13.3109 10.8695 -13.2321 -21.4617 -9.60692 11.0518 -9.4794 -10.9577 TIMING: 8628000 CPU: 22437.5, 0.00256798/step Wall: 22437.5, 0.00256798/step, 0.978685 hours remaining, 210.382812 MB of memory in use. ENERGY: 8628000 614.5180 1760.8846 1715.8721 98.9357 -212888.6474 18373.6557 0.0000 0.0000 34558.7375 -155766.0437 299.7113 -190324.7812 -155671.0994 298.3304 -9.2430 28.2220 561708.6843 -6.8254 -6.8187 LDB: ============= START OF LOAD BALANCING ============== 22441.5 LDB: ============== END OF LOAD BALANCING =============== 22441.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22441.5 LDB: ============= START OF LOAD BALANCING ============== 22441.8 LDB: Largest compute 5842 load 0.024027 is 20.2% of average load 0.119131 LDB: Average compute 0.001337 is 1.1% of average load 0.119131 LDB: TIME 22441.8 LOAD: AVG 0.119131 MAX 0.163312 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.156 MB LDB: TIME 22441.8 LOAD: AVG 0.119131 MAX 0.163312 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: TIME 22441.8 LOAD: AVG 0.119131 MAX 0.163312 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22441.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22441.8 PRESSURE: 8629000 -105.695 -131.237 -61.6828 -131.237 -323.918 5.87663 -61.683 5.87526 111.914 GPRESSURE: 8629000 -76.6718 -136.296 -104.49 -202.354 -244.104 -14.4512 -97.4311 -118.372 108.595 PRESSAVG: 8629000 21.5056 -13.6034 -5.37702 -13.6034 -31.6089 3.3314 -5.37704 3.33134 8.07883 GPRESSAVG: 8629000 21.5331 -14.3106 -5.02209 -13.4041 -31.8605 3.50691 -5.56454 3.36679 7.97276 TIMING: 8629000 CPU: 22440.1, 0.00257838/step Wall: 22440.1, 0.00257838/step, 0.981934 hours remaining, 212.894531 MB of memory in use. ENERGY: 8629000 596.0883 1762.8272 1739.0126 111.2368 -212265.0533 18090.8920 0.0000 0.0000 34407.7785 -155557.2180 298.4021 -189964.9965 -155459.3498 298.5056 -105.8994 -70.7267 563349.5303 -0.6748 -0.7849 WRITING COORDINATES TO DCD FILE MD.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 215.461 -21.2842 -29.0378 -21.2849 -196.304 -59.1659 -29.0369 -59.1656 -226.591 GPRESSURE: 8630000 250.081 -65.1721 -100.808 -26.716 -148.952 -139.652 0.15614 2.02083 -205.617 PRESSAVG: 8630000 0.958391 -18.4747 11.202 -18.4747 -6.6638 1.92531 11.202 1.92532 8.11453 GPRESSAVG: 8630000 0.726073 -18.4967 10.5596 -18.3433 -6.60227 1.80706 11.1577 1.93575 8.2102 TIMING: 8630000 CPU: 22442.8, 0.00279477/step Wall: 22442.8, 0.00279477/step, 1.06357 hours remaining, 213.097656 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: 8630000 616.7519 1737.5113 1745.0324 109.2895 -212307.3692 18325.0595 0.0000 0.0000 34348.2744 -155425.4503 297.8860 -189773.7247 -155336.4322 298.8161 -69.1448 -34.8292 562867.8471 0.8030 0.7780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8630000 PRESSURE: 8631000 -23.6151 90.74 -106.282 90.74 -116.017 -83.5265 -106.283 -83.5267 131.77 GPRESSURE: 8631000 -22.1226 7.30337 -97.8849 74.6536 -31.3507 -120.237 -162.937 -107.069 134.455 PRESSAVG: 8631000 4.02308 1.16175 -20.6702 1.16181 -14.5345 11.3325 -20.6701 11.3325 18.7671 GPRESSAVG: 8631000 3.66621 1.32481 -20.2992 0.884889 -14.3882 11.0882 -21.0685 11.2748 18.6752 TIMING: 8631000 CPU: 22445.4, 0.00258443/step Wall: 22445.4, 0.00258443/step, 0.982803 hours remaining, 213.097656 MB of memory in use. ENERGY: 8631000 650.3761 1763.7951 1744.4549 101.4857 -212291.3075 18141.2066 0.0000 0.0000 34362.3950 -155527.5941 298.0085 -189889.9891 -155434.2775 298.6468 -2.6208 26.9939 560455.2236 2.7519 2.6511 PRESSURE: 8632000 210.134 -167.184 229.276 -167.184 175.693 199.171 229.276 199.172 107.418 GPRESSURE: 8632000 218.719 -171.089 226.479 -188.306 257.261 139.194 203.195 140.059 105.292 PRESSAVG: 8632000 -17.4937 -21.864 31.4117 -21.864 10.0601 12.2768 31.4118 12.2768 15.8415 GPRESSAVG: 8632000 -17.2698 -22.0601 31.4243 -21.8141 9.83843 12.2263 31.6005 12.0195 15.5621 TIMING: 8632000 CPU: 22448, 0.00257355/step Wall: 22448, 0.00257355/step, 0.97795 hours remaining, 213.097656 MB of memory in use. ENERGY: 8632000 588.5604 1801.9536 1734.0074 103.0250 -212364.1552 18471.2139 0.0000 0.0000 34236.3718 -155429.0231 296.9156 -189665.3948 -155329.1214 299.2045 164.4150 193.7575 560444.3229 2.8026 2.7102 LDB: ============= START OF LOAD BALANCING ============== 22452 LDB: ============== END OF LOAD BALANCING =============== 22452 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22452 LDB: ============= START OF LOAD BALANCING ============== 22452.3 LDB: Largest compute 5842 load 0.023012 is 19.3% of average load 0.119232 LDB: Average compute 0.001338 is 1.1% of average load 0.119232 LDB: TIME 22452.3 LOAD: AVG 0.119232 MAX 0.163935 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 22452.3 LOAD: AVG 0.119232 MAX 0.163935 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 22452.3 LOAD: AVG 0.119232 MAX 0.163935 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: ============== END OF LOAD BALANCING =============== 22452.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22452.3 PRESSURE: 8633000 -148.685 85.1983 40.4452 85.1986 -73.6727 144.605 40.4449 144.606 -74.0993 GPRESSURE: 8633000 -107.589 135.224 76.3687 148.317 -28.3573 173.175 -24.7102 184.146 -61.4891 PRESSAVG: 8633000 12.2789 -24.3625 5.86382 -24.3625 10.6996 -1.03909 5.86386 -1.03912 -7.68633 GPRESSAVG: 8633000 12.7018 -24.8222 5.59068 -23.9864 10.8068 -0.901574 5.96112 -0.998709 -7.99991 TIMING: 8633000 CPU: 22450.6, 0.00258235/step Wall: 22450.6, 0.00258235/step, 0.980576 hours remaining, 210.785156 MB of memory in use. ENERGY: 8633000 615.9382 1756.3555 1751.4807 106.7577 -211996.8482 18045.9539 0.0000 0.0000 34371.4758 -155348.8865 298.0873 -189720.3623 -155254.6509 298.8571 -98.8189 -65.8119 562521.0716 5.0974 5.1696 PRESSURE: 8634000 -38.1933 171.469 -127.122 171.469 81.5721 96.1591 -127.122 96.1587 256.83 GPRESSURE: 8634000 -14.6801 166.898 -50.0011 167.189 166.694 112.453 -110.939 -44.2564 257.684 PRESSAVG: 8634000 17.5648 10.1462 -5.83719 10.1463 -11.0345 16.7589 -5.83724 16.7589 -2.18979 GPRESSAVG: 8634000 17.2366 10.4466 -5.70994 9.96435 -11.148 16.692 -5.78294 16.6847 -1.66709 TIMING: 8634000 CPU: 22453.2, 0.00256833/step Wall: 22453.2, 0.00256833/step, 0.974538 hours remaining, 210.785156 MB of memory in use. ENERGY: 8634000 590.0912 1714.3252 1708.5203 103.9733 -212224.1484 18451.5564 0.0000 0.0000 34503.6485 -155152.0334 299.2335 -189655.6819 -155057.8197 300.4496 100.0695 136.5659 561940.7939 1.4469 1.4738 WRITING COORDINATES TO DCD FILE MD.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: 8635000 -79.8277 133.949 -54.2606 133.949 -48.1359 -182.477 -54.2601 -182.475 -248.298 GPRESSURE: 8635000 -30.448 133.269 75.1882 104.612 -65.8057 -183.829 -127.848 -185.341 -184.521 PRESSAVG: 8635000 -31.3687 6.46237 9.19567 6.46236 29.2911 0.401995 9.1957 0.40195 20.1524 GPRESSAVG: 8635000 -31.6738 6.76221 8.97634 6.1945 29.5253 0.0566408 9.10343 0.289153 20.2284 TIMING: 8635000 CPU: 22455.8, 0.00265639/step Wall: 22455.8, 0.00265639/step, 1.00722 hours remaining, 210.785156 MB of memory in use. ENERGY: 8635000 606.9903 1766.2452 1743.9264 99.5018 -211521.9435 17969.8210 0.0000 0.0000 34533.7449 -154801.7139 299.4945 -189335.4588 -154703.5835 299.9110 -125.4206 -93.5916 563472.0406 6.0249 6.0266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8635000 PRESSURE: 8636000 -65.3842 25.2523 -158.71 25.2535 -339.369 51.5785 -158.71 51.5776 -200.468 GPRESSURE: 8636000 -64.4424 -2.83328 -147.749 74.3789 -255.046 112.382 -186.969 0.0703665 -172.744 PRESSAVG: 8636000 -26.8342 38.3727 -0.368232 38.3727 20.8527 -16.1772 -0.368203 -16.1772 2.98055 GPRESSAVG: 8636000 -26.7306 38.0843 -0.235837 38.621 20.9987 -16.0108 -0.344524 -16.3411 3.058 TIMING: 8636000 CPU: 22458.4, 0.00257316/step Wall: 22458.4, 0.00257316/step, 0.974942 hours remaining, 210.785156 MB of memory in use. ENERGY: 8636000 593.5172 1731.1498 1735.1145 107.6740 -211982.7682 18051.4761 0.0000 0.0000 34601.7880 -155162.0486 300.0846 -189763.8365 -155064.7595 299.3264 -201.7403 -164.0775 562742.7105 -1.0003 -0.8913 LDB: ============= START OF LOAD BALANCING ============== 22462.4 LDB: ============== END OF LOAD BALANCING =============== 22462.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22462.4 LDB: ============= START OF LOAD BALANCING ============== 22462.7 LDB: Largest compute 5841 load 0.022532 is 18.9% of average load 0.119104 LDB: Average compute 0.001341 is 1.1% of average load 0.119104 LDB: TIME 22462.7 LOAD: AVG 0.119104 MAX 0.165739 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 22462.7 LOAD: AVG 0.119104 MAX 0.165739 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 22462.7 LOAD: AVG 0.119104 MAX 0.165739 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 22462.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22462.7 PRESSURE: 8637000 -55.3475 43.261 33.3651 43.2604 -70.6674 -202.493 33.3653 -202.492 128.648 GPRESSURE: 8637000 -12.8821 38.7279 63.9054 83.1 -64.5737 -141.807 21.5339 -250.413 170.779 PRESSAVG: 8637000 15.2846 35.8908 -8.4972 35.8908 -46.6826 -44.3131 -8.49721 -44.3131 45.3027 GPRESSAVG: 8637000 15.6246 36.051 -8.56204 35.2796 -46.664 -44.0565 -8.42467 -44.4199 45.1055 TIMING: 8637000 CPU: 22461, 0.00258687/step Wall: 22461, 0.00258687/step, 0.979418 hours remaining, 212.121094 MB of memory in use. ENERGY: 8637000 612.4137 1771.4309 1713.1377 101.8957 -212358.2598 18276.7867 0.0000 0.0000 34515.9929 -155366.6023 299.3406 -189882.5952 -155274.9369 299.3876 0.8778 31.1077 560687.7901 4.6349 4.6887 PRESSURE: 8638000 -77.6179 -139.699 100.552 -139.699 -146.538 8.1856 100.552 8.18541 32.8472 GPRESSURE: 8638000 -27.7744 -121.179 116.504 -102.02 -114.655 -6.7802 66.2837 19.5632 61.4487 PRESSAVG: 8638000 -0.0415915 4.97195 8.91938 4.97198 -34.4084 26.9506 8.91936 26.9506 45.4292 GPRESSAVG: 8638000 0.0630373 5.13087 9.20961 5.26234 -34.5958 26.8852 8.75473 27.1351 45.4876 TIMING: 8638000 CPU: 22463.5, 0.00256486/step Wall: 22463.5, 0.00256486/step, 0.970373 hours remaining, 212.320312 MB of memory in use. ENERGY: 8638000 602.6991 1722.5452 1739.9437 94.1993 -212486.8047 18385.9623 0.0000 0.0000 34325.3054 -155616.1496 297.6868 -189941.4550 -155518.7422 299.0671 -63.7695 -26.9934 562554.5041 3.6598 3.6516 PRESSURE: 8639000 94.3877 21.6418 112.535 21.6418 102.03 -162.938 112.536 -162.938 281.273 GPRESSURE: 8639000 174.301 121.247 144.943 -88.4909 179.154 -179.282 4.62753 -122.955 239.225 PRESSAVG: 8639000 -25.7492 18.9648 30.666 18.9648 -2.81558 21.6448 30.666 21.6448 12.626 GPRESSAVG: 8639000 -25.6158 18.6967 30.5857 18.9665 -2.60578 21.7737 30.5271 21.5318 12.351 TIMING: 8639000 CPU: 22466.1, 0.00257765/step Wall: 22466.1, 0.00257765/step, 0.974494 hours remaining, 212.320312 MB of memory in use. ENERGY: 8639000 599.6315 1792.2814 1744.6982 107.0987 -212629.5840 18427.5135 0.0000 0.0000 34657.6071 -155300.7536 300.5687 -189958.3607 -155212.9818 298.7435 159.2300 197.5600 560848.2570 -5.3129 -5.2902 PRESSURE: 8640000 204.055 95.6644 127.073 95.6631 159.724 38.1756 127.073 38.1754 25.6411 GPRESSURE: 8640000 266.746 3.93234 251.187 216.578 175.519 128.139 77.256 -31.4553 28.9559 PRESSAVG: 8640000 8.32005 14.4022 -9.0797 14.4022 24.8976 -15.819 -9.07974 -15.819 -27.2668 GPRESSAVG: 8640000 8.38372 14.4679 -8.70815 14.4859 24.6263 -15.8028 -9.341 -15.6499 -27.0141 TIMING: 8640000 CPU: 22468.7, 0.00257065/step Wall: 22468.7, 0.00257065/step, 0.971136 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: 8640000 603.2918 1767.1616 1751.0292 101.6681 -212488.7219 18421.6992 0.0000 0.0000 34681.3585 -155162.5135 300.7747 -189843.8720 -155066.3647 300.1642 129.8068 157.0738 561965.6198 1.9836 1.9986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8640000 WRITING COORDINATES TO DCD FILE MD.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 ============== 22473.1 LDB: ============== END OF LOAD BALANCING =============== 22473.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22473.1 LDB: ============= START OF LOAD BALANCING ============== 22473.3 LDB: Largest compute 5841 load 0.022596 is 19.0% of average load 0.119215 LDB: Average compute 0.001342 is 1.1% of average load 0.119215 LDB: TIME 22473.3 LOAD: AVG 0.119215 MAX 0.165262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 22473.3 LOAD: AVG 0.119215 MAX 0.165262 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 22473.3 LOAD: AVG 0.119215 MAX 0.165262 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22473.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22473.3 PRESSURE: 8641000 -150.36 -57.8652 -133.17 -57.8645 -191.982 93.6076 -133.17 93.6093 -43.6724 GPRESSURE: 8641000 -139.349 10.7445 -136.977 -138.264 -130.489 92.0155 -183.077 153.767 -10.7809 PRESSAVG: 8641000 -26.2963 9.93179 -26.959 9.9318 24.3561 23.1661 -26.959 23.1661 -13.9838 GPRESSAVG: 8641000 -26.2564 9.783 -27.1418 10.3219 24.0537 23.0741 -27.0153 23.215 -13.5645 TIMING: 8641000 CPU: 22471.6, 0.00293686/step Wall: 22471.6, 0.00293686/step, 1.10866 hours remaining, 212.257812 MB of memory in use. ENERGY: 8641000 623.5775 1742.9776 1740.3521 111.9043 -211824.7421 17913.5220 0.0000 0.0000 34833.8508 -154858.5578 302.0972 -189692.4085 -154761.0526 300.8515 -128.6714 -93.5397 561678.0859 -5.3080 -5.2557 PRESSURE: 8642000 -259.374 -79.6444 -2.04647 -79.6455 58.6727 9.52019 -2.04611 9.52076 -240.482 GPRESSURE: 8642000 -234.383 48.7991 18.2074 -187.188 115.549 51.3253 39.5131 -29.5025 -209.673 PRESSAVG: 8642000 14.7472 -21.8842 8.39216 -21.8842 -23.0674 10.5406 8.39217 10.5406 12.1471 GPRESSAVG: 8642000 14.799 -21.761 7.632 -22.0385 -22.8552 10.4293 8.7848 10.3358 11.8357 TIMING: 8642000 CPU: 22474.2, 0.00256759/step Wall: 22474.2, 0.00256759/step, 0.96855 hours remaining, 212.460938 MB of memory in use. ENERGY: 8642000 600.5123 1800.8362 1723.7960 106.7055 -211810.0029 17843.6642 0.0000 0.0000 34769.4686 -154965.0201 301.5389 -189734.4887 -154875.9877 300.0266 -147.0612 -109.5024 561512.2768 1.2756 1.2598 PRESSURE: 8643000 -152.513 -24.2457 33.8645 -24.2461 -46.8595 122.312 33.8648 122.313 92.6165 GPRESSURE: 8643000 -126.122 -53.6918 17.0631 -33.0933 -37.0049 92.4092 53.1919 129.9 151.271 PRESSAVG: 8643000 -10.7815 -31.941 2.03435 -31.941 -10.4343 5.25258 2.03435 5.25259 8.97783 GPRESSAVG: 8643000 -10.8304 -31.9505 2.47945 -32.0921 -10.4624 5.21211 1.86825 5.32935 8.93309 TIMING: 8643000 CPU: 22476.8, 0.00256132/step Wall: 22476.8, 0.00256132/step, 0.965475 hours remaining, 212.460938 MB of memory in use. ENERGY: 8643000 629.8935 1814.5673 1747.7126 86.0898 -211856.8617 18108.3507 0.0000 0.0000 34294.5104 -155175.7374 297.4198 -189470.2478 -155089.0297 300.1962 -35.5853 -3.9521 560012.8301 -4.0793 -4.1199 PRESSURE: 8644000 4.51448 12.9451 -24.197 12.9455 -61.0465 -180.754 -24.1972 -180.755 197.194 GPRESSURE: 8644000 50.417 24.7088 -17.9305 -2.10431 -52.8989 -200.542 -12.3541 -255.43 235.503 PRESSAVG: 8644000 14.1917 -0.882457 11.0269 -0.882439 -8.28393 9.41596 11.0269 9.41602 -11.1669 GPRESSAVG: 8644000 14.2606 -0.849602 10.9004 -1.29567 -8.4361 9.47187 10.9035 9.49525 -11.3816 TIMING: 8644000 CPU: 22479.3, 0.00255679/step Wall: 22479.3, 0.00255679/step, 0.963057 hours remaining, 212.460938 MB of memory in use. ENERGY: 8644000 603.1905 1775.1241 1758.6755 105.5301 -212368.5629 18347.1473 0.0000 0.0000 34495.2956 -155283.5998 299.1611 -189778.8954 -155187.8431 299.4908 46.8875 77.6737 561798.4174 -1.7531 -1.8524 LDB: ============= START OF LOAD BALANCING ============== 22483.3 LDB: ============== END OF LOAD BALANCING =============== 22483.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22483.3 LDB: ============= START OF LOAD BALANCING ============== 22483.6 LDB: Largest compute 5841 load 0.022985 is 19.3% of average load 0.119164 LDB: Average compute 0.001342 is 1.1% of average load 0.119164 LDB: TIME 22483.6 LOAD: AVG 0.119164 MAX 0.168065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 22483.6 LOAD: AVG 0.119164 MAX 0.168065 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212 MB LDB: TIME 22483.6 LOAD: AVG 0.119164 MAX 0.168065 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22483.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22483.6 PRESSURE: 8645000 -360.663 18.6101 -16.1826 18.6095 -194.591 -45.1377 -16.1824 -45.1381 -277.711 GPRESSURE: 8645000 -310.922 62.2619 -60.8309 0.535857 -201.685 -52.0242 34.6657 -28.8204 -206.273 PRESSAVG: 8645000 1.18298 22.6371 20.1569 22.6371 22.1575 -47.5153 20.1569 -47.5152 -30.8568 GPRESSAVG: 8645000 0.962857 22.4262 20.1312 23.2573 21.9931 -47.3638 20.706 -47.9635 -30.6593 TIMING: 8645000 CPU: 22481.9, 0.00258497/step Wall: 22481.9, 0.00258497/step, 0.972954 hours remaining, 211.996094 MB of memory in use. ENERGY: 8645000 600.4860 1747.9352 1752.1678 114.6644 -211647.3463 17729.9662 0.0000 0.0000 34598.0262 -155104.1005 300.0520 -189702.1267 -155009.8760 299.3344 -277.6546 -239.6267 563071.9819 -2.5054 -2.5678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8645000 WRITING COORDINATES TO DCD FILE MD.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 -45.742 90.961 -10.5553 90.9611 121.794 99.7979 -10.5563 99.797 339.592 GPRESSURE: 8646000 -14.6796 -16.0451 12.664 102.417 131.347 65.3226 136.826 21.1597 373.556 PRESSAVG: 8646000 12.8269 10.1923 18.7004 10.1923 -9.32125 12.9729 18.7004 12.9728 -0.357766 GPRESSAVG: 8646000 12.4263 10.2156 18.4914 9.82365 -9.12481 13.3377 18.2147 13.2823 -0.322311 TIMING: 8646000 CPU: 22484.5, 0.00258426/step Wall: 22484.5, 0.00258426/step, 0.971969 hours remaining, 212.121094 MB of memory in use. ENERGY: 8646000 584.8995 1768.0450 1751.7759 102.4202 -212535.0680 18407.9824 0.0000 0.0000 34670.4648 -155249.4802 300.6803 -189919.9450 -155156.1226 299.6519 138.5479 163.4076 561141.1706 1.0493 0.9931 PRESSURE: 8647000 -115.204 84.5572 99.7051 84.5576 142.713 -138.153 99.7035 -138.153 35.7428 GPRESSURE: 8647000 -76.7101 69.8098 137.542 62.2757 151.048 -179.91 146.086 -50.2521 81.6378 PRESSAVG: 8647000 -3.82262 6.4387 3.89263 6.43869 20.9522 11.624 3.89263 11.624 -11.9652 GPRESSAVG: 8647000 -3.43788 6.5425 3.79939 6.79711 20.8958 11.329 4.2284 11.6859 -11.9978 TIMING: 8647000 CPU: 22487, 0.00256301/step Wall: 22487, 0.00256301/step, 0.963266 hours remaining, 212.121094 MB of memory in use. ENERGY: 8647000 590.6745 1806.4229 1764.1624 107.8625 -212430.4213 18363.5678 0.0000 0.0000 34582.5038 -155215.2274 299.9174 -189797.7312 -155121.1914 299.8771 21.0841 51.9919 561599.7168 1.7215 1.8201 PRESSURE: 8648000 298.671 39.9747 73.4364 39.9756 395.091 -174.702 73.4367 -174.701 -249.029 GPRESSURE: 8648000 280.863 50.5079 29.9016 18.2309 437.809 -130.037 64.2418 -160.326 -177.81 PRESSAVG: 8648000 12.5361 -13.121 30.6702 -13.1209 17.0741 -24.0957 30.6702 -24.0957 -9.25106 GPRESSAVG: 8648000 12.7713 -12.6733 31.1389 -13.5755 17.0129 -23.8779 30.7044 -23.9553 -9.33108 TIMING: 8648000 CPU: 22489.6, 0.00256234/step Wall: 22489.6, 0.00256234/step, 0.962301 hours remaining, 212.121094 MB of memory in use. ENERGY: 8648000 608.7667 1802.3580 1759.5658 112.6975 -212655.0886 18439.0759 0.0000 0.0000 34591.3475 -155341.2772 299.9941 -189932.6247 -155248.0120 299.3991 148.2445 180.2872 560883.7106 6.7864 6.8177 LDB: ============= START OF LOAD BALANCING ============== 22493.6 LDB: ============== END OF LOAD BALANCING =============== 22493.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22493.6 LDB: ============= START OF LOAD BALANCING ============== 22493.9 LDB: Largest compute 5841 load 0.022707 is 19.1% of average load 0.119184 LDB: Average compute 0.001339 is 1.1% of average load 0.119184 LDB: TIME 22493.9 LOAD: AVG 0.119184 MAX 0.166379 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 22493.9 LOAD: AVG 0.119184 MAX 0.166379 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 22493.9 LOAD: AVG 0.119184 MAX 0.166379 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22493.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22493.9 PRESSURE: 8649000 72.1497 -26.5399 136.569 -26.54 204.395 43.924 136.568 43.923 309.52 GPRESSURE: 8649000 142.862 -30.9508 190.911 -30.8619 140.344 66.2085 105.434 109.882 404.765 PRESSAVG: 8649000 11.4335 2.75625 -16.635 2.75623 42.6696 -12.5101 -16.635 -12.5101 -51.3897 GPRESSAVG: 8649000 11.3809 1.78359 -16.6511 3.18965 42.6594 -12.4299 -16.6312 -12.8721 -51.518 TIMING: 8649000 CPU: 22492.2, 0.00257827/step Wall: 22492.2, 0.00257827/step, 0.967568 hours remaining, 210.843750 MB of memory in use. ENERGY: 8649000 582.0912 1825.2473 1733.5255 110.7981 -212053.3749 18324.4892 0.0000 0.0000 34330.6901 -155146.5336 297.7335 -189477.2237 -155055.7808 299.6555 195.3549 229.3233 561514.0183 0.9044 0.8408 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8650000 WRITING COORDINATES TO RESTART FILE AT STEP 8650000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8650000 -150.28 -18.1089 -77.3007 -18.1099 -85.1027 -58.3077 -77.3008 -58.3059 -279.239 GPRESSURE: 8650000 -110.795 -9.84494 -24.2616 -23.5359 -87.5004 -54.5903 -25.4276 -21.7117 -228.648 PRESSAVG: 8650000 1.27546 -5.10898 16.7788 -5.109 21.8264 11.5329 16.7788 11.5329 -30.236 GPRESSAVG: 8650000 1.02379 -4.57312 16.3415 -5.17741 21.958 10.9473 16.794 11.6095 -30.2754 TIMING: 8650000 CPU: 22494.8, 0.00262231/step Wall: 22494.8, 0.00262231/step, 0.983365 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: 8650000 584.8772 1755.9594 1731.1307 99.5862 -212082.7455 18101.9336 0.0000 0.0000 34435.2658 -155373.9926 298.6405 -189809.2583 -155279.6326 299.5641 -171.5406 -142.3143 564537.8635 -2.3781 -2.4312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8650000 WRITING VELOCITIES TO RESTART FILE AT STEP 8650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8651000 -48.3576 22.6806 37.021 22.6808 247.385 -96.7075 37.022 -96.7076 161.057 GPRESSURE: 8651000 -13.5995 63.393 51.6662 5.22879 301.679 -149.285 86.9408 -63.342 163.763 PRESSAVG: 8651000 -23.1295 -5.80573 -4.03353 -5.80573 22.9797 -9.8346 -4.03356 -9.83452 16.9285 GPRESSAVG: 8651000 -22.9145 -6.22278 -4.03486 -5.47912 23.0146 -9.33168 -3.85784 -10.0536 16.8268 TIMING: 8651000 CPU: 22497.4, 0.00257033/step Wall: 22497.4, 0.00257033/step, 0.96316 hours remaining, 210.843750 MB of memory in use. ENERGY: 8651000 583.7920 1784.4848 1766.1708 104.4193 -212271.2982 18245.6041 0.0000 0.0000 34653.6602 -155133.1670 300.5345 -189786.8272 -155030.3364 299.6484 120.0281 150.6144 561300.3328 5.5929 5.6423 PRESSURE: 8652000 -41.233 58.2708 -47.3244 58.2704 40.5153 24.8797 -47.3249 24.8786 28.9264 GPRESSURE: 8652000 70.4513 -9.83516 -83.2427 95.3226 8.23415 71.2365 -46.8011 -18.8932 51.357 PRESSAVG: 8652000 -10.7199 28.8832 5.59969 28.8832 33.5971 -4.71958 5.59973 -4.7196 7.60895 GPRESSAVG: 8652000 -10.9069 29.4355 6.1213 28.5914 33.515 -4.46362 5.44982 -5.07624 7.92857 TIMING: 8652000 CPU: 22499.9, 0.00255784/step Wall: 22499.9, 0.00255784/step, 0.95777 hours remaining, 210.843750 MB of memory in use. ENERGY: 8652000 607.7785 1816.3976 1727.7668 103.6378 -212354.9386 18190.0626 0.0000 0.0000 34560.1948 -155349.1006 299.7239 -189909.2954 -155253.0548 299.7879 9.4029 43.3475 561313.6938 10.1620 10.1789 LDB: ============= START OF LOAD BALANCING ============== 22504 LDB: ============== END OF LOAD BALANCING =============== 22504 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22504 LDB: ============= START OF LOAD BALANCING ============== 22504.2 LDB: Largest compute 5841 load 0.022655 is 19.0% of average load 0.119086 LDB: Average compute 0.001338 is 1.1% of average load 0.119086 LDB: TIME 22504.2 LOAD: AVG 0.119086 MAX 0.166497 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.383 MB LDB: TIME 22504.2 LOAD: AVG 0.119086 MAX 0.166497 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.453 MB LDB: TIME 22504.2 LOAD: AVG 0.119086 MAX 0.166497 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22504.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22504.2 PRESSURE: 8653000 -221.185 14.0491 372.724 14.0496 -147.961 -89.1584 372.721 -89.1576 -219.326 GPRESSURE: 8653000 -185.133 34.9499 309.284 23.5707 -152.866 -60.484 393.718 -89.9928 -156.876 PRESSAVG: 8653000 42.5109 -38.5837 -0.972872 -38.5836 -31.6361 -29.9555 -0.972874 -29.9555 -8.89469 GPRESSAVG: 8653000 42.6103 -38.858 -1.1762 -38.4694 -31.9545 -30.3262 -1.01657 -29.7145 -8.64348 TIMING: 8653000 CPU: 22502.5, 0.00258047/step Wall: 22502.5, 0.00258047/step, 0.965525 hours remaining, 211.984375 MB of memory in use. ENERGY: 8653000 572.4600 1807.6933 1756.2211 111.9729 -212117.0565 18145.4307 0.0000 0.0000 34512.3011 -155210.9776 299.3086 -189723.2786 -155114.1467 299.1377 -196.1571 -164.9585 563810.1823 0.6600 0.6708 PRESSURE: 8654000 -40.2769 95.7303 16.5545 95.7313 -231.561 -99.7577 16.5519 -99.7578 -80.2279 GPRESSURE: 8654000 -98.8377 52.3629 -18.8884 104.827 -142.153 -80.4828 72.2531 -65.5584 -17.9005 PRESSAVG: 8654000 3.48721 -9.91561 -3.26131 -9.91561 -6.50056 -4.2206 -3.2613 -4.22063 8.21938 GPRESSAVG: 8654000 3.39855 -9.56679 -3.38828 -10.0519 -6.02877 -4.02807 -3.13168 -4.52159 7.88736 TIMING: 8654000 CPU: 22505.1, 0.00256378/step Wall: 22505.1, 0.00256378/step, 0.958571 hours remaining, 211.984375 MB of memory in use. ENERGY: 8654000 655.7899 1814.6646 1749.8135 106.0180 -212142.0561 17995.5071 0.0000 0.0000 34624.4127 -155195.8503 300.2809 -189820.2630 -155101.2746 298.9701 -117.3551 -86.2971 562255.5675 1.7353 1.7524 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8655000 WRITING COORDINATES TO RESTART FILE AT STEP 8655000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8655000 3.8307 -24.2376 -73.6675 -24.237 47.6076 -200.814 -73.6662 -200.815 92.1806 GPRESSURE: 8655000 80.631 -31.2706 -121.222 -62.5745 115.352 -197.481 -87.8498 -150.858 47.6028 PRESSAVG: 8655000 11.9717 11.1202 -32.9436 11.1202 -3.18652 2.00661 -32.9436 2.00659 -18.0439 GPRESSAVG: 8655000 12.1667 10.6138 -32.9391 11.0398 -3.57089 1.73254 -33.2195 2.50473 -17.7448 TIMING: 8655000 CPU: 22507.7, 0.00261234/step Wall: 22507.7, 0.00261234/step, 0.976 hours remaining, 212.109375 MB of memory in use. ENERGY: 8655000 577.8972 1783.8374 1727.7637 103.0486 -212593.9374 18253.5346 0.0000 0.0000 34449.3199 -155698.5360 298.7624 -190147.8559 -155610.7103 299.2971 47.8729 81.1953 559734.9378 -3.0863 -3.0496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8655000 WRITING VELOCITIES TO RESTART FILE AT STEP 8655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8656000 -459.861 30.997 44.1764 30.9978 -258.36 53.5229 44.1761 53.5232 -202.9 GPRESSURE: 8656000 -371.117 43.2626 77.4598 -87.4526 -298.186 23.9863 114.018 52.9213 -155.823 PRESSAVG: 8656000 23.5104 -3.00257 10.0467 -3.00258 -14.4274 -4.01264 10.0467 -4.01264 -23.5445 GPRESSAVG: 8656000 23.5511 -2.96171 9.11802 -3.02049 -14.4961 -3.60076 10.5505 -4.00354 -23.7616 TIMING: 8656000 CPU: 22510.3, 0.00256422/step Wall: 22510.3, 0.00256422/step, 0.957309 hours remaining, 212.109375 MB of memory in use. ENERGY: 8656000 608.0781 1742.6758 1761.6648 100.6469 -212331.6477 17764.6636 0.0000 0.0000 34459.7263 -155894.1923 298.8526 -190353.9186 -155797.4303 298.1815 -307.0405 -275.0420 560224.5909 -4.8205 -4.9022 LDB: ============= START OF LOAD BALANCING ============== 22514.3 LDB: ============== END OF LOAD BALANCING =============== 22514.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22514.3 LDB: ============= START OF LOAD BALANCING ============== 22514.5 LDB: Largest compute 5841 load 0.022853 is 19.2% of average load 0.119137 LDB: Average compute 0.001337 is 1.1% of average load 0.119137 LDB: TIME 22514.5 LOAD: AVG 0.119137 MAX 0.165513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.34 MB LDB: TIME 22514.5 LOAD: AVG 0.119137 MAX 0.165513 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: TIME 22514.5 LOAD: AVG 0.119137 MAX 0.165513 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22514.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22514.6 PRESSURE: 8657000 82.0702 -121.732 -132.129 -121.73 -191.459 -68.5712 -132.129 -68.5719 -190.119 GPRESSURE: 8657000 117.424 -94.0428 -93.846 -111.835 -147.785 -14.5118 -131.725 -133.342 -163.384 PRESSAVG: 8657000 18.6534 -27.496 -5.67381 -27.496 4.04805 -29.2189 -5.67378 -29.2189 -14.2631 GPRESSAVG: 8657000 18.4503 -27.0667 -5.01381 -27.5377 4.26223 -29.3302 -6.00749 -29.5472 -14.2043 TIMING: 8657000 CPU: 22512.8, 0.00258513/step Wall: 22512.8, 0.00258513/step, 0.964398 hours remaining, 211.539062 MB of memory in use. ENERGY: 8657000 623.9700 1750.1645 1722.5317 103.2306 -212054.5893 17991.3088 0.0000 0.0000 34251.5778 -155611.8059 297.0474 -189863.3837 -155516.7110 297.5584 -99.8359 -64.5816 561248.9840 2.8128 2.8361 PRESSURE: 8658000 155.318 165.574 -38.031 165.576 127.158 -11.2992 -38.031 -11.2975 201.099 GPRESSURE: 8658000 223.472 168.852 -27.2919 94.0346 100.056 6.58863 -4.92873 -23.1838 260.111 PRESSAVG: 8658000 -3.18036 7.4141 0.0269859 7.41413 -3.44787 2.85449 0.0269775 2.85451 17.9937 GPRESSAVG: 8658000 -3.25898 7.07757 -0.0692863 7.62356 -3.36878 2.60869 0.384604 3.5037 17.974 TIMING: 8658000 CPU: 22515.4, 0.00257586/step Wall: 22515.4, 0.00257586/step, 0.960222 hours remaining, 211.738281 MB of memory in use. ENERGY: 8658000 629.8571 1792.4509 1744.9626 102.7466 -213178.4046 18667.8411 0.0000 0.0000 34389.3038 -155851.2425 298.2419 -190240.5463 -155764.2004 298.1840 161.1917 194.5463 560631.7557 3.7885 3.7821 PRESSURE: 8659000 44.0642 -60.266 15.6325 -60.2668 77.1184 35.6871 15.632 35.6874 -241.825 GPRESSURE: 8659000 54.8528 -52.3371 60.5254 -95.248 143.327 51.8232 8.16977 87.2847 -228.126 PRESSAVG: 8659000 -0.554945 -1.92237 -23.9704 -1.92234 33.964 7.97397 -23.9704 7.97404 -37.3715 GPRESSAVG: 8659000 -0.444221 -1.88484 -23.8993 -1.43249 34.1756 8.48653 -24.3992 7.62083 -37.6809 TIMING: 8659000 CPU: 22518, 0.00256889/step Wall: 22518, 0.00256889/step, 0.956911 hours remaining, 211.738281 MB of memory in use. ENERGY: 8659000 633.5487 1814.8042 1722.2720 115.7303 -213053.0432 18487.0943 0.0000 0.0000 34576.4624 -155703.1313 299.8650 -190279.5937 -155612.2700 297.9347 -40.2140 -9.9822 560143.3632 -1.3208 -1.3165 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 8660000 69.5673 4.75718 -105.584 4.75679 158.138 41.0396 -105.583 41.0393 -212.568 GPRESSURE: 8660000 75.0143 -11.2144 -134.274 -0.625754 179.157 53.1533 -122.978 107.355 -138.995 PRESSAVG: 8660000 7.47163 -5.71073 22.8936 -5.71073 -0.150484 20.6246 22.8936 20.6246 7.97597 GPRESSAVG: 8660000 7.69879 -5.60769 22.6088 -6.05096 -0.521772 20.4272 23.1276 20.59 8.01102 TIMING: 8660000 CPU: 22520.6, 0.00259627/step Wall: 22520.6, 0.00259627/step, 0.966388 hours remaining, 211.867188 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: 8660000 574.0009 1790.9687 1710.8168 100.0578 -212570.6896 18220.6484 0.0000 0.0000 34433.3495 -155740.8475 298.6239 -190174.1970 -155647.9617 298.4536 5.0458 38.3921 560732.5996 5.0990 5.0627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8660000 LDB: ============= START OF LOAD BALANCING ============== 22524.6 LDB: ============== END OF LOAD BALANCING =============== 22524.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22524.6 LDB: ============= START OF LOAD BALANCING ============== 22524.9 LDB: Largest compute 5841 load 0.023031 is 19.3% of average load 0.119171 LDB: Average compute 0.001342 is 1.1% of average load 0.119171 LDB: TIME 22524.9 LOAD: AVG 0.119171 MAX 0.163664 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 22524.9 LOAD: AVG 0.119171 MAX 0.163664 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.855 MB LDB: TIME 22524.9 LOAD: AVG 0.119171 MAX 0.163664 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.855 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22524.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22524.9 PRESSURE: 8661000 -32.1555 -60.539 -33.7531 -60.5379 -89.0947 16.7415 -33.7543 16.7402 283.988 GPRESSURE: 8661000 -40.4538 -117.568 -27.2628 -85.06 2.58261 90.1036 -42.9289 -32.7941 297.742 PRESSAVG: 8661000 -38.1401 34.2554 -12.813 34.2554 -4.86023 6.38884 -12.813 6.38884 41.5723 GPRESSAVG: 8661000 -38.1998 34.0227 -12.7054 34.2843 -4.67005 6.46328 -12.8148 6.28516 41.4249 TIMING: 8661000 CPU: 22523.2, 0.00259304/step Wall: 22523.2, 0.00259304/step, 0.964466 hours remaining, 210.785156 MB of memory in use. ENERGY: 8661000 567.2704 1778.9858 1741.9774 101.4511 -212860.6657 18475.2046 0.0000 0.0000 34552.6789 -155643.0974 299.6588 -190195.7764 -155551.0751 298.4443 54.2461 86.6235 562182.6613 -0.4760 -0.4816 PRESSURE: 8662000 161.575 -44.8095 38.1712 -44.809 -367.185 15.8535 38.1702 15.8524 -7.10924 GPRESSURE: 8662000 173.369 -69.7747 -5.48825 7.83952 -319.089 -16.7589 6.8328 133.754 39.1319 PRESSAVG: 8662000 44.3126 8.55106 15.2238 8.55103 -1.29579 -19.5867 15.2238 -19.5867 -27.3786 GPRESSAVG: 8662000 44.3116 9.06771 15.2227 8.30165 -1.27883 -19.6427 15.0748 -19.9444 -27.4021 TIMING: 8662000 CPU: 22525.7, 0.00257432/step Wall: 22525.7, 0.00257432/step, 0.95679 hours remaining, 210.785156 MB of memory in use. ENERGY: 8662000 597.3805 1764.9073 1718.3942 89.6670 -213020.4761 18510.0790 0.0000 0.0000 34227.5969 -156112.4511 296.8395 -190340.0480 -156014.6415 297.8067 -70.9063 -35.5294 561532.8275 5.2127 5.2102 PRESSURE: 8663000 62.0954 76.4937 -87.6343 76.4936 225.174 15.3034 -87.6346 15.3054 137.554 GPRESSURE: 8663000 75.7122 147.961 -154.958 46.804 265.144 21.5967 -77.0046 -1.96912 196.636 PRESSAVG: 8663000 30.3291 -11.9641 16.2598 -11.9641 -30.0644 7.06779 16.2598 7.0678 12.9998 GPRESSAVG: 8663000 30.3039 -12.1948 16.4825 -12.0792 -30.0501 7.24139 15.645 6.79291 13.0109 TIMING: 8663000 CPU: 22528.3, 0.0025757/step Wall: 22528.3, 0.0025757/step, 0.956587 hours remaining, 210.785156 MB of memory in use. ENERGY: 8663000 555.0942 1721.6119 1765.1572 99.0633 -212841.8350 18491.9828 0.0000 0.0000 34517.6597 -155691.2658 299.3550 -190208.9256 -155598.2167 298.1218 141.6079 179.1642 560618.8174 4.4215 4.4216 PRESSURE: 8664000 -326.931 -48.1302 25.7449 -48.1308 -338.109 7.01995 25.7441 7.01979 -66.4826 GPRESSURE: 8664000 -291.59 -70.0633 -16.4168 -91.4061 -332.51 49.0466 26.0748 -69.7496 -7.13239 PRESSAVG: 8664000 20.6678 25.6534 18.7783 25.6534 -15.5256 33.8387 18.7784 33.8386 -6.66505 GPRESSAVG: 8664000 20.8607 25.6068 18.7948 25.5542 -15.4746 33.7292 19.278 34.1189 -6.87409 TIMING: 8664000 CPU: 22530.9, 0.00257421/step Wall: 22530.9, 0.00257421/step, 0.955318 hours remaining, 210.785156 MB of memory in use. ENERGY: 8664000 609.2738 1754.6381 1742.6229 98.5915 -212068.4437 17915.7782 0.0000 0.0000 34573.4977 -155374.0415 299.8393 -189947.5392 -155274.7277 298.2720 -243.8408 -210.4108 562773.6116 -0.5076 -0.4960 LDB: ============= START OF LOAD BALANCING ============== 22534.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22534.9 LDB: =============== DONE WITH MIGRATION ================ 22534.9 LDB: ============= START OF LOAD BALANCING ============== 22535.2 LDB: Largest compute 5841 load 0.023032 is 19.3% of average load 0.119182 LDB: Average compute 0.001340 is 1.1% of average load 0.119182 LDB: TIME 22535.2 LOAD: AVG 0.119182 MAX 0.163513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 22535.2 LOAD: AVG 0.119182 MAX 0.163513 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: TIME 22535.2 LOAD: AVG 0.119182 MAX 0.163513 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: ============== END OF LOAD BALANCING =============== 22535.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22535.2 WRITING COORDINATES TO DCD FILE MD.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: 8665000 -42.8568 54.5803 17.7417 54.5809 -0.532848 70.5914 17.7423 70.5915 150.378 GPRESSURE: 8665000 -66.7345 85.4409 61.969 74.2625 81.8089 108.936 25.6587 18.1393 195.797 PRESSAVG: 8665000 -0.325311 6.5824 -0.891234 6.58238 21.0727 18.9322 -0.891253 18.9322 -23.6996 GPRESSAVG: 8665000 -0.285047 6.75097 -1.16702 7.45717 21.054 18.7363 -1.05967 18.8208 -23.4724 TIMING: 8665000 CPU: 22533.5, 0.00264708/step Wall: 22533.5, 0.00264708/step, 0.981626 hours remaining, 211.042969 MB of memory in use. ENERGY: 8665000 566.8104 1777.2952 1724.5682 95.2210 -212483.9732 18213.5766 0.0000 0.0000 34764.6297 -155341.8721 301.4969 -190106.5017 -155250.0687 299.3968 35.6626 70.2906 560619.9808 -0.9841 -0.9011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8665000 PRESSURE: 8666000 102.528 -88.9268 13.9263 -88.9258 38.5199 -143.099 13.927 -143.099 -428.173 GPRESSURE: 8666000 104.861 -74.9105 -9.15296 -121.59 114.165 -169.733 -51.8987 -186.055 -405.641 PRESSAVG: 8666000 -10.0622 -4.47946 -3.68609 -4.47946 -6.74609 -13.4012 -3.68611 -13.4012 8.5811 GPRESSAVG: 8666000 -9.76924 -4.37893 -3.66258 -5.10504 -7.01224 -13.5024 -3.54443 -13.2698 8.7349 TIMING: 8666000 CPU: 22536.1, 0.00257288/step Wall: 22536.1, 0.00257288/step, 0.953397 hours remaining, 211.042969 MB of memory in use. ENERGY: 8666000 627.7015 1820.4859 1763.7841 105.6652 -212629.8556 18351.9918 0.0000 0.0000 34600.7939 -155359.4331 300.0760 -189960.2270 -155269.3931 299.3828 -95.7084 -62.2051 563727.4750 -2.7424 -2.6822 PRESSURE: 8667000 0.360888 -24.5903 13.3145 -24.5903 -52.896 -22.6719 13.3142 -22.6704 10.5434 GPRESSURE: 8667000 -3.77014 59.8506 -22.6032 7.81635 15.8458 -53.1225 17.6192 54.6973 40.7003 PRESSAVG: 8667000 12.1876 2.8828 32.0132 2.8828 -21.6088 4.81873 32.0132 4.81874 -6.97033 GPRESSAVG: 8667000 12.0702 2.80496 32.149 2.96272 -21.4213 5.01027 31.9097 5.00043 -7.27226 TIMING: 8667000 CPU: 22538.7, 0.00257763/step Wall: 22538.7, 0.00257763/step, 0.95444 hours remaining, 211.042969 MB of memory in use. ENERGY: 8667000 586.8567 1870.2113 1727.3318 90.6363 -212531.9908 18317.6633 0.0000 0.0000 34372.6200 -155566.6713 298.0972 -189939.2913 -155473.2448 298.7263 -13.9973 17.5920 562895.3648 -5.4639 -5.5411 PRESSURE: 8668000 -271.116 -74.6557 28.1376 -74.6559 27.0895 154.727 28.1383 154.729 -208.782 GPRESSURE: 8668000 -185.879 4.99973 -65.4383 -151.538 51.0839 136.957 69.2707 161.217 -220.984 PRESSAVG: 8668000 30.8743 -21.1444 15.8691 -21.1444 -72.7751 -29.3765 15.869 -29.3765 50.3416 GPRESSAVG: 8668000 30.7909 -21.2567 15.8563 -20.799 -72.8615 -29.3104 15.8698 -29.3642 50.3573 TIMING: 8668000 CPU: 22541.3, 0.00257839/step Wall: 22541.3, 0.00257839/step, 0.954003 hours remaining, 211.042969 MB of memory in use. ENERGY: 8668000 651.1290 1757.5663 1738.8400 92.1958 -212556.3268 18111.6769 0.0000 0.0000 34187.8031 -156017.1158 296.4944 -190204.9189 -155926.5615 297.7378 -150.9361 -118.5931 560852.1893 2.8136 2.7622 LDB: ============= START OF LOAD BALANCING ============== 22545.3 LDB: ============== END OF LOAD BALANCING =============== 22545.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22545.3 LDB: ============= START OF LOAD BALANCING ============== 22545.6 LDB: Largest compute 5842 load 0.022864 is 19.2% of average load 0.119188 LDB: Average compute 0.001337 is 1.1% of average load 0.119188 LDB: TIME 22545.6 LOAD: AVG 0.119188 MAX 0.164982 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 22545.6 LOAD: AVG 0.119188 MAX 0.164982 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: TIME 22545.6 LOAD: AVG 0.119188 MAX 0.164982 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: ============== END OF LOAD BALANCING =============== 22545.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22545.6 PRESSURE: 8669000 33.4162 97.2895 214.916 97.2878 -113.383 -45.4204 214.916 -45.4205 -179.76 GPRESSURE: 8669000 -25.0105 59.8895 123.537 178.301 -12.3728 -115.897 210.328 15.8019 -118.711 PRESSAVG: 8669000 3.80721 -0.395381 -52.9744 -0.395357 16.8154 -27.2142 -52.9744 -27.2141 -5.78801 GPRESSAVG: 8669000 4.09398 -0.371636 -53.1341 -0.208357 16.5156 -27.3462 -52.4172 -26.8341 -5.56746 TIMING: 8669000 CPU: 22543.9, 0.00258873/step Wall: 22543.9, 0.00258873/step, 0.957112 hours remaining, 211.101562 MB of memory in use. ENERGY: 8669000 564.8056 1727.2910 1740.3377 103.5128 -212694.6626 18198.1492 0.0000 0.0000 34448.8527 -155911.7137 298.7583 -190360.5664 -155819.5332 297.5201 -86.5758 -52.0316 562171.3935 4.9449 5.0141 WRITING COORDINATES TO DCD FILE MD.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: 8670000 37.5074 3.88244 4.18609 3.88233 148.243 -124.8 4.1874 -124.8 54.1675 GPRESSURE: 8670000 25.142 -81.0714 60.8436 27.5868 224.155 -114.109 -71.6136 -51.8342 94.4876 PRESSAVG: 8670000 29.2965 -30.8897 19.0842 -30.8897 -0.974522 13.8052 19.0842 13.8052 -39.8539 GPRESSAVG: 8670000 29.1252 -31.1613 19.2978 -30.8451 -0.8008 14.1173 18.7568 13.2824 -39.9449 TIMING: 8670000 CPU: 22547.7, 0.00381429/step Wall: 22547.7, 0.00381429/step, 1.40917 hours remaining, 211.101562 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: 8670000 594.2701 1818.2390 1744.7046 105.9974 -212486.3977 18523.9041 0.0000 0.0000 34349.1568 -155350.1257 297.8937 -189699.2825 -155265.7268 298.7023 79.9726 114.5948 563131.0866 -3.8440 -3.8735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8670000 PRESSURE: 8671000 401.453 -108.144 49.1884 -108.143 -42.1265 -41.0621 49.1894 -41.0606 346.134 GPRESSURE: 8671000 421.214 -43.084 -38.2799 -126.332 -20.5907 -74.3747 130.317 19.1896 400.115 PRESSAVG: 8671000 24.1375 -0.879687 -6.30586 -0.879691 -43.3504 5.78142 -6.30585 5.78139 8.40909 GPRESSAVG: 8671000 24.1192 -0.716716 -6.3834 -1.07322 -43.4256 5.52938 -6.41336 5.8067 8.2915 TIMING: 8671000 CPU: 22550.2, 0.00256467/step Wall: 22550.2, 0.00256467/step, 0.94679 hours remaining, 211.101562 MB of memory in use. ENERGY: 8671000 626.0472 1747.0596 1750.8926 103.7104 -212594.6481 18672.0923 0.0000 0.0000 34447.9502 -155246.8957 298.7505 -189694.8459 -155147.0997 299.7697 235.1535 266.9130 561357.4629 -3.6013 -3.6716 PRESSURE: 8672000 68.3691 88.623 -10.5394 88.6233 -22.9531 66.5404 -10.5392 66.5416 325.036 GPRESSURE: 8672000 111.995 134.953 -10.6943 5.15474 19.0182 115.466 -47.4416 5.13204 343.79 PRESSAVG: 8672000 -0.0850931 14.9379 9.30455 14.9379 -18.7017 29.7893 9.30456 29.7893 23.6565 GPRESSAVG: 8672000 -0.275881 14.9957 9.41068 15.2464 -18.3282 29.3527 9.37668 29.8315 23.4192 TIMING: 8672000 CPU: 22552.8, 0.0025654/step Wall: 22552.8, 0.0025654/step, 0.946346 hours remaining, 211.101562 MB of memory in use. ENERGY: 8672000 574.7098 1764.0488 1735.8411 102.6399 -212849.4844 18484.5645 0.0000 0.0000 34810.4216 -155377.2588 301.8940 -190187.6804 -155281.6695 299.3884 123.4841 158.2678 561254.0889 1.6232 1.6051 LDB: ============= START OF LOAD BALANCING ============== 22556.8 LDB: ============== END OF LOAD BALANCING =============== 22556.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22556.8 LDB: ============= START OF LOAD BALANCING ============== 22557.1 LDB: Largest compute 5840 load 0.022740 is 19.1% of average load 0.119179 LDB: Average compute 0.001335 is 1.1% of average load 0.119179 LDB: TIME 22557.1 LOAD: AVG 0.119179 MAX 0.164984 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 22557.1 LOAD: AVG 0.119179 MAX 0.164984 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: TIME 22557.1 LOAD: AVG 0.119179 MAX 0.164984 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: ============== END OF LOAD BALANCING =============== 22557.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22557.1 PRESSURE: 8673000 95.3906 69.6537 196.372 69.6553 -46.0912 214.919 196.372 214.921 84.4335 GPRESSURE: 8673000 114.221 63.1796 100.172 51.1252 13.3003 129.33 351.407 230.37 98.4158 PRESSAVG: 8673000 9.85101 21.0416 15.9868 21.0416 -10.8858 39.3186 15.9868 39.3185 0.348015 GPRESSAVG: 8673000 10.0134 21.4131 15.6416 20.0488 -11.04 39.3962 16.142 39.1592 0.380059 TIMING: 8673000 CPU: 22555.4, 0.00258981/step Wall: 22555.4, 0.00258981/step, 0.954631 hours remaining, 211.617188 MB of memory in use. ENERGY: 8673000 603.0475 1761.7338 1725.0830 106.4610 -211982.4465 18087.4899 0.0000 0.0000 34452.1555 -155246.4758 298.7870 -189698.6313 -155157.3158 299.0403 44.5777 75.3123 559763.8388 -0.2289 -0.2155 PRESSURE: 8674000 207.038 65.3848 23.5008 65.3833 -149.612 31.5389 23.502 31.5383 56.8394 GPRESSURE: 8674000 219.446 14.2431 -8.42042 74.3179 -94.9552 46.7862 -25.0204 -27.3246 92.2574 PRESSAVG: 8674000 -25.1706 0.499799 12.608 0.499756 -1.41911 10.8291 12.608 10.8292 25.4205 GPRESSAVG: 8674000 -25.0345 0.312436 12.2593 1.03521 -1.41838 10.9479 12.6042 10.8302 25.3102 TIMING: 8674000 CPU: 22558, 0.00256993/step Wall: 22558, 0.00256993/step, 0.94659 hours remaining, 211.617188 MB of memory in use. ENERGY: 8674000 574.5440 1749.9450 1729.0253 95.8869 -212399.2990 18352.4338 0.0000 0.0000 34686.4574 -155211.0067 300.8189 -189897.4641 -155114.3911 299.5346 38.0885 72.2495 561179.7099 -0.3897 -0.3809 PRESSURE: 8675000 -182.06 174.342 22.5774 174.343 -88.1034 -102.562 22.5769 -102.562 22.1279 GPRESSURE: 8675000 -154.443 298.087 5.05004 111.351 -30.5339 -88.3183 -13.0594 -113.16 50.2841 PRESSAVG: 8675000 8.84145 9.72391 -7.38671 9.72393 -9.39807 -16.933 -7.38671 -16.9331 12.3614 GPRESSAVG: 8675000 8.47679 9.38637 -7.08154 10.0828 -9.15886 -17.092 -7.59451 -16.8012 12.3754 TIMING: 8675000 CPU: 22560.5, 0.00257709/step Wall: 22560.5, 0.00257709/step, 0.948512 hours remaining, 211.617188 MB of memory in use. ENERGY: 8675000 614.7173 1765.4529 1730.8852 109.0411 -212094.5067 18196.4462 0.0000 0.0000 34484.1273 -155193.8367 299.0642 -189677.9640 -155089.3776 299.9930 -82.6787 -44.8975 564532.3469 3.9349 3.8978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8675000 WRITING COORDINATES TO DCD FILE MD.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 -81.3447 52.0883 24.9674 52.0889 -155.325 -140.193 24.9667 -140.194 -102.483 GPRESSURE: 8676000 -91.4866 90.8274 -86.5965 32.2079 -58.4565 -70.366 69.9385 -146.974 -81.4451 PRESSAVG: 8676000 -33.6771 29.9358 -30.2189 29.9358 2.19631 -10.2724 -30.2189 -10.2725 29.7168 GPRESSAVG: 8676000 -33.5819 29.9175 -30.8235 29.7137 2.37215 -10.1707 -30.0959 -10.7222 29.7324 TIMING: 8676000 CPU: 22563.1, 0.00258974/step Wall: 22563.1, 0.00258974/step, 0.952448 hours remaining, 211.617188 MB of memory in use. ENERGY: 8676000 591.3478 1776.3612 1722.6517 116.6757 -212228.1661 18234.4659 0.0000 0.0000 34760.1929 -155026.4709 301.4584 -189786.6638 -154930.2987 300.1254 -113.0510 -77.1294 563226.4410 -0.5880 -0.4925 LDB: ============= START OF LOAD BALANCING ============== 22567.2 LDB: ============== END OF LOAD BALANCING =============== 22567.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22567.2 LDB: ============= START OF LOAD BALANCING ============== 22567.4 LDB: Largest compute 5841 load 0.024003 is 20.1% of average load 0.119192 LDB: Average compute 0.001335 is 1.1% of average load 0.119192 LDB: TIME 22567.4 LOAD: AVG 0.119192 MAX 0.169171 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.352 MB LDB: TIME 22567.4 LOAD: AVG 0.119192 MAX 0.169171 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 22567.4 LOAD: AVG 0.119192 MAX 0.169171 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22567.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22567.4 PRESSURE: 8677000 -11.0159 3.39885 87.3445 3.39843 35.9895 11.1129 87.3447 11.1143 145.134 GPRESSURE: 8677000 51.4745 -78.282 87.8187 101.723 36.802 -93.0737 182.569 42.0372 164.881 PRESSAVG: 8677000 -54.501 18.1989 -12.0725 18.1989 53.1974 -11.4251 -12.0724 -11.4251 9.50506 GPRESSAVG: 8677000 -54.4546 18.3432 -11.1477 18.3871 52.9797 -11.4753 -12.0822 -11.176 9.69465 TIMING: 8677000 CPU: 22565.7, 0.00259469/step Wall: 22565.7, 0.00259469/step, 0.953548 hours remaining, 211.152344 MB of memory in use. ENERGY: 8677000 579.7333 1831.9462 1737.6163 103.9466 -212530.6249 18456.3718 0.0000 0.0000 34415.8955 -155405.1152 298.4725 -189821.0106 -155315.0498 299.8144 56.7025 84.3859 561732.6158 2.7338 2.7399 PRESSURE: 8678000 -93.9435 -120.855 155.883 -120.856 -241.795 -8.92182 155.884 -8.92261 -83.2332 GPRESSURE: 8678000 -107.818 -109.427 203.181 -105.764 -152.449 -127.116 135.681 82.9508 -64.7689 PRESSAVG: 8678000 0.851793 20.4301 -1.39899 20.4301 -9.58858 -4.878 -1.39898 -4.87801 13.7963 GPRESSAVG: 8678000 1.04121 20.3435 -2.11355 20.1955 -9.51974 -4.94675 -1.52882 -4.69777 13.6675 TIMING: 8678000 CPU: 22568.3, 0.00257903/step Wall: 22568.3, 0.00257903/step, 0.947077 hours remaining, 211.152344 MB of memory in use. ENERGY: 8678000 599.8996 1811.7755 1740.1449 95.8372 -212499.2036 18157.2579 0.0000 0.0000 34522.6827 -155571.6057 299.3986 -190094.2884 -155479.4134 298.8016 -139.6572 -108.3455 562502.7671 1.6865 1.7297 PRESSURE: 8679000 80.2791 -110.343 -94.5592 -110.341 -191.028 181.03 -94.5595 181.03 30.132 GPRESSURE: 8679000 81.3159 -30.7578 -89.5865 -113.662 -90.4296 192.583 -40.9985 210.02 25.3781 PRESSAVG: 8679000 26.8298 -14.0705 -7.15672 -14.0705 1.2676 18.8667 -7.15674 18.8667 -10.7243 GPRESSAVG: 8679000 26.545 -13.8955 -6.59937 -13.7748 1.67835 19.3303 -6.80919 18.3429 -10.679 TIMING: 8679000 CPU: 22570.9, 0.00258481/step Wall: 22570.9, 0.00258481/step, 0.948481 hours remaining, 211.152344 MB of memory in use. ENERGY: 8679000 586.7688 1738.8216 1746.3378 92.1546 -212481.2223 18311.5548 0.0000 0.0000 34236.8403 -155768.7444 296.9196 -190005.5847 -155678.9887 298.2710 -26.8722 5.4215 562460.3206 5.7910 5.8481 PRESSURE: 8680000 186.865 24.4598 178.416 24.4595 23.4482 -72.5378 178.416 -72.5377 5.50731 GPRESSURE: 8680000 236.01 -2.49634 110.11 7.47118 56.9798 36.1199 210.518 -142.606 24.8144 PRESSAVG: 8680000 8.05754 4.22302 -7.89953 4.22305 24.8785 22.5498 -7.89952 22.5498 -2.24941 GPRESSAVG: 8680000 8.1479 4.16041 -8.13729 3.77513 24.8268 21.6807 -8.15896 23.1144 -2.1809 TIMING: 8680000 CPU: 22573.5, 0.00258566/step Wall: 22573.5, 0.00258566/step, 0.948074 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: 8680000 655.2925 1695.1997 1733.1637 96.3028 -212575.3630 18471.6783 0.0000 0.0000 34519.3804 -155404.3457 299.3700 -189923.7261 -155309.2904 298.6643 71.9403 105.9346 560460.6889 10.2289 10.2646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8680000 WRITING COORDINATES TO DCD FILE MD.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 ============== 22577.6 LDB: ============== END OF LOAD BALANCING =============== 22577.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22577.6 LDB: ============= START OF LOAD BALANCING ============== 22577.8 LDB: Largest compute 5841 load 0.025404 is 21.3% of average load 0.119229 LDB: Average compute 0.001336 is 1.1% of average load 0.119229 LDB: TIME 22577.8 LOAD: AVG 0.119229 MAX 0.167513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.215 MB LDB: TIME 22577.8 LOAD: AVG 0.119229 MAX 0.167513 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: TIME 22577.8 LOAD: AVG 0.119229 MAX 0.167513 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: ============== END OF LOAD BALANCING =============== 22577.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22577.8 PRESSURE: 8681000 -130.1 -86.1259 -33.0602 -86.1268 62.3912 8.61473 -33.0598 8.61301 -32.6528 GPRESSURE: 8681000 -65.3364 -5.87206 -9.90717 -150.804 57.4763 61.5507 -8.82875 16.2544 -9.64888 PRESSAVG: 8681000 33.5144 -13.8218 0.87892 -13.8218 -11.625 7.48499 0.878935 7.485 -18.5082 GPRESSAVG: 8681000 33.2443 -14.0366 1.04138 -13.3777 -11.6342 8.00736 0.909911 7.08682 -18.2522 TIMING: 8681000 CPU: 22576.1, 0.00263181/step Wall: 22576.1, 0.00263181/step, 0.964267 hours remaining, 212.957031 MB of memory in use. ENERGY: 8681000 608.8760 1771.0313 1745.8408 93.1539 -212205.2921 18161.5497 0.0000 0.0000 34482.1902 -155342.6501 299.0474 -189824.8403 -155258.2388 298.3705 -33.4538 -5.8363 563118.3461 1.1270 1.1193 PRESSURE: 8682000 6.79605 -28.1773 22.3718 -28.1767 -15.089 12.2788 22.3726 12.2801 91.9774 GPRESSURE: 8682000 -0.271577 -22.2435 69.5484 -132.051 0.0370034 -41.3869 -24.7467 73.2132 170.654 PRESSAVG: 8682000 11.4646 -5.40578 3.33009 -5.40575 0.253248 -3.13466 3.3301 -3.13466 -0.356905 GPRESSAVG: 8682000 11.3554 -5.56807 3.70764 -5.17543 0.505218 -3.32031 2.74503 -3.0101 -0.487632 TIMING: 8682000 CPU: 22578.7, 0.00258047/step Wall: 22578.7, 0.00258047/step, 0.944738 hours remaining, 213.156250 MB of memory in use. ENERGY: 8682000 573.2008 1796.5637 1749.5011 98.5684 -212447.3514 18339.9449 0.0000 0.0000 34309.5379 -155580.0345 297.5501 -189889.5724 -155493.1804 299.0308 27.8948 56.8065 562797.2392 3.7870 3.7910 PRESSURE: 8683000 150.444 -108.052 150.209 -108.051 220.576 136.399 150.209 136.399 64.9943 GPRESSURE: 8683000 192.373 -152.579 10.434 -152.333 272.684 167.299 234.431 41.4092 68.1385 PRESSAVG: 8683000 32.8998 -1.92776 17.8732 -1.92771 -21.5808 8.68712 17.8732 8.68716 17.1064 GPRESSAVG: 8683000 33.1874 -1.40684 17.2528 -2.35212 -21.9849 9.02281 18.7089 8.73944 17.3143 TIMING: 8683000 CPU: 22581.3, 0.00258123/step Wall: 22581.3, 0.00258123/step, 0.944299 hours remaining, 213.156250 MB of memory in use. ENERGY: 8683000 612.2590 1746.4635 1755.7928 102.9847 -212814.1004 18439.5957 0.0000 0.0000 34574.1610 -155582.8438 299.8451 -190157.0047 -155484.3584 298.8311 145.3381 177.7319 561400.8810 9.4751 9.5056 PRESSURE: 8684000 -140.39 -36.711 -35.1828 -36.7111 54.1303 5.88213 -35.1819 5.88281 68.7225 GPRESSURE: 8684000 -62.6705 -127.945 -98.3138 5.1998 71.1663 -74.8261 -8.94477 95.2548 74.7952 PRESSAVG: 8684000 2.05154 -27.3189 19.6725 -27.3189 16.6548 -19.635 19.6725 -19.635 -15.025 GPRESSAVG: 8684000 2.0057 -27.5829 19.7439 -27.3606 16.8549 -19.5665 19.3874 -19.8029 -14.9335 TIMING: 8684000 CPU: 22583.8, 0.00257724/step Wall: 22583.8, 0.00257724/step, 0.942123 hours remaining, 213.156250 MB of memory in use. ENERGY: 8684000 615.2379 1758.8051 1747.2066 93.0458 -212249.6412 18171.3711 0.0000 0.0000 34476.2284 -155387.7463 298.9957 -189863.9747 -155293.8017 298.8521 -5.8457 27.7637 560963.6043 1.2271 1.3090 LDB: ============= START OF LOAD BALANCING ============== 22587.9 LDB: ============== END OF LOAD BALANCING =============== 22587.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22587.9 LDB: ============= START OF LOAD BALANCING ============== 22588.1 LDB: Largest compute 5841 load 0.024149 is 20.3% of average load 0.119130 LDB: Average compute 0.001335 is 1.1% of average load 0.119130 LDB: TIME 22588.1 LOAD: AVG 0.11913 MAX 0.166772 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.934 MB LDB: TIME 22588.1 LOAD: AVG 0.11913 MAX 0.166772 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.012 MB LDB: TIME 22588.1 LOAD: AVG 0.11913 MAX 0.166772 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.012 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22588.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22588.2 WRITING COORDINATES TO DCD FILE MD.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: 8685000 -310.874 -29.373 142.904 -29.3734 -203.385 130.814 142.905 130.813 -359.146 GPRESSURE: 8685000 -348.94 -43.9234 165.815 -72.7477 -118.804 99.4196 153.223 147.561 -312.12 PRESSAVG: 8685000 -9.21719 -2.51122 3.57999 -2.5112 -29.8565 -17.3104 3.58001 -17.3104 24.5853 GPRESSAVG: 8685000 -8.85715 -2.44192 3.74242 -2.53669 -29.9911 -17.8077 3.18327 -17.5914 24.4589 TIMING: 8685000 CPU: 22586.5, 0.00261433/step Wall: 22586.5, 0.00261433/step, 0.954955 hours remaining, 212.386719 MB of memory in use. ENERGY: 8685000 590.4457 1779.0939 1724.5575 109.1692 -211831.5589 17777.0902 0.0000 0.0000 34465.6890 -155385.5134 298.9043 -189851.2024 -155300.0496 298.8660 -291.1352 -259.9550 561552.4484 -4.8295 -4.7964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8685000 PRESSURE: 8686000 53.3445 -57.2194 2.38458 -57.2202 56.065 -56.0664 2.38532 -56.0662 -92.928 GPRESSURE: 8686000 148.069 -108.085 49.632 -33.2179 69.5645 -30.8554 -56.7698 -38.9746 -88.4973 PRESSAVG: 8686000 32.1805 0.193157 -21.7069 0.193121 -27.5172 -10.7393 -21.7068 -10.7394 -8.01009 GPRESSAVG: 8686000 32.0468 0.463895 -21.9718 0.305967 -27.5234 -10.2512 -21.724 -11.1414 -7.95111 TIMING: 8686000 CPU: 22589, 0.00258156/step Wall: 22589, 0.00258156/step, 0.942271 hours remaining, 212.386719 MB of memory in use. ENERGY: 8686000 587.3754 1743.3318 1760.9385 91.0417 -212616.6622 18384.8731 0.0000 0.0000 34432.6513 -155616.4505 298.6178 -190049.1017 -155517.4080 298.7583 5.4938 43.0455 563051.0393 -1.1156 -1.1426 PRESSURE: 8687000 57.2589 -18.0637 151.973 -18.0652 -129.393 56.0603 151.974 56.0606 -63.9325 GPRESSURE: 8687000 36.361 21.9097 177.895 -85.7743 -53.5111 43.7163 66.6691 4.59704 -29.6544 PRESSAVG: 8687000 0.470802 5.13766 13.1574 5.13766 19.6383 -1.5833 13.1575 -1.58331 -7.01943 GPRESSAVG: 8687000 0.499398 5.16202 13.4701 5.00207 19.3936 -1.65769 13.1681 -1.50367 -6.89377 TIMING: 8687000 CPU: 22591.6, 0.00258875/step Wall: 22591.6, 0.00258875/step, 0.944174 hours remaining, 212.386719 MB of memory in use. ENERGY: 8687000 586.7479 1814.1798 1746.1164 101.1603 -211661.5442 17968.8592 0.0000 0.0000 34454.8130 -154989.6676 298.8100 -189444.4806 -154895.8356 300.1125 -45.3555 -15.6015 562035.5880 4.3632 4.3331 PRESSURE: 8688000 190.979 49.8656 49.4426 49.8657 150.193 141.016 49.4415 141.016 -84.3277 GPRESSURE: 8688000 231.209 29.8506 108.031 -30.9896 187.415 91.5822 86.9152 152.961 -55.4397 PRESSAVG: 8688000 32.165 -10.6297 33.6181 -10.6296 10.0747 -17.7374 33.6181 -17.7373 -27.8873 GPRESSAVG: 8688000 32.0204 -10.5462 34.2205 -10.7174 10.376 -18.0164 33.1788 -17.652 -27.9951 TIMING: 8688000 CPU: 22594.2, 0.00257277/step Wall: 22594.2, 0.00257277/step, 0.937633 hours remaining, 212.386719 MB of memory in use. ENERGY: 8688000 618.2696 1728.5184 1754.0687 96.3890 -212300.1892 18332.0420 0.0000 0.0000 34625.5378 -155145.3636 300.2906 -189770.9014 -155049.3174 299.8007 85.6148 121.0615 559810.4961 4.7841 4.8005 LDB: ============= START OF LOAD BALANCING ============== 22598.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22598.2 LDB: =============== DONE WITH MIGRATION ================ 22598.2 LDB: ============= START OF LOAD BALANCING ============== 22598.5 LDB: Largest compute 5842 load 0.023034 is 19.3% of average load 0.119241 LDB: Average compute 0.001336 is 1.1% of average load 0.119241 LDB: TIME 22598.5 LOAD: AVG 0.119241 MAX 0.166287 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 22598.5 LOAD: AVG 0.119241 MAX 0.166287 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 22598.5 LOAD: AVG 0.119241 MAX 0.166287 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22598.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22598.5 PRESSURE: 8689000 144.532 16.4346 -54.8394 16.435 12.8094 108.484 -54.8405 108.483 -121.456 GPRESSURE: 8689000 177.629 49.5526 -72.2545 -48.5035 62.3592 152.386 -37.7074 209.703 -108.13 PRESSAVG: 8689000 28.33 -0.278263 27.2858 -0.278218 -34.6202 3.23221 27.2858 3.23223 13.9539 GPRESSAVG: 8689000 28.3259 -0.745864 27.1103 0.223412 -34.7616 3.08873 27.4781 3.37941 13.7544 TIMING: 8689000 CPU: 22596.8, 0.00259588/step Wall: 22596.8, 0.00259588/step, 0.945334 hours remaining, 212.320312 MB of memory in use. ENERGY: 8689000 589.8395 1817.8202 1714.2640 109.0802 -212274.6702 18152.5835 0.0000 0.0000 34764.6918 -155126.3909 301.4974 -189891.0827 -155036.0042 300.0577 11.9615 43.9528 561636.3799 2.5546 2.4395 PRESSURE: 8690000 -42.6033 187.141 33.5625 187.14 -174.475 21.1447 33.5623 21.1463 -136.255 GPRESSURE: 8690000 -27.0811 169.807 -2.53889 178.4 -149.346 135.11 75.8891 24.8163 -71.3407 PRESSAVG: 8690000 -22.2463 21.9672 15.6874 21.9672 6.84718 -11.1667 15.6873 -11.1668 28.1164 GPRESSAVG: 8690000 -22.4319 22.1523 15.4611 21.8365 6.74382 -10.8495 15.9469 -11.0921 27.9717 TIMING: 8690000 CPU: 22599.4, 0.00258881/step Wall: 22599.4, 0.00258881/step, 0.942039 hours remaining, 212.519531 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: 8690000 602.8604 1733.8767 1731.5113 95.1153 -212062.5998 18088.7733 0.0000 0.0000 34227.7471 -155582.7157 296.8408 -189810.4628 -155487.5574 299.5705 -117.7776 -82.5892 563511.4673 4.2391 4.0946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8690000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8690000 WRITING COORDINATES TO RESTART FILE AT STEP 8690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8691000 -53.1403 16.8808 -59.0092 16.8812 142.518 -31.9792 -59.0099 -31.9797 263.191 GPRESSURE: 8691000 24.8259 33.8185 -28.7953 -28.1006 121.473 -52.7898 -91.4684 -21.3693 325.644 PRESSAVG: 8691000 14.072 -8.20406 13.159 -8.20408 -9.58547 4.53737 13.159 4.53744 22.8986 GPRESSAVG: 8691000 13.9829 -7.87666 13.3651 -8.19733 -9.58774 4.81637 12.9383 3.91259 23.1585 TIMING: 8691000 CPU: 22602, 0.00260127/step Wall: 22602, 0.00260127/step, 0.945849 hours remaining, 212.519531 MB of memory in use. ENERGY: 8691000 577.0205 1804.5722 1724.7029 110.8836 -212644.6420 18380.9459 0.0000 0.0000 34461.0232 -155585.4938 298.8639 -190046.5169 -155493.1460 298.2174 117.5231 157.3140 560206.9451 9.1284 9.1846 PRESSURE: 8692000 6.69667 2.15352 2.26492 2.15375 -176.672 -177.469 2.26511 -177.468 -187.461 GPRESSURE: 8692000 46.099 77.9055 -40.5122 -14.9696 -162.865 -168.181 64.0385 -121.446 -147.62 PRESSAVG: 8692000 -15.2057 -6.57482 6.44174 -6.57482 9.47697 -5.0747 6.44171 -5.07471 10.9271 GPRESSAVG: 8692000 -15.0884 -6.67914 6.58515 -6.66024 9.43311 -5.4484 6.33944 -4.44024 10.7159 TIMING: 8692000 CPU: 22604.6, 0.00257514/step Wall: 22604.6, 0.00257514/step, 0.935633 hours remaining, 212.519531 MB of memory in use. ENERGY: 8692000 633.5635 1733.6595 1734.4597 110.4177 -212637.8412 18263.8078 0.0000 0.0000 34560.8118 -155601.1211 299.7293 -190161.9329 -155513.3037 298.8138 -119.1454 -88.1286 560370.2809 1.7328 1.6869 LDB: ============= START OF LOAD BALANCING ============== 22608.6 LDB: ============== END OF LOAD BALANCING =============== 22608.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22608.6 LDB: ============= START OF LOAD BALANCING ============== 22608.9 LDB: Largest compute 5842 load 0.024112 is 20.2% of average load 0.119141 LDB: Average compute 0.001337 is 1.1% of average load 0.119141 LDB: TIME 22608.9 LOAD: AVG 0.119141 MAX 0.165804 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 22608.9 LOAD: AVG 0.119141 MAX 0.165804 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.859 MB LDB: TIME 22608.9 LOAD: AVG 0.119141 MAX 0.165804 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.859 MB LDB: ============== END OF LOAD BALANCING =============== 22608.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22608.9 PRESSURE: 8693000 -230.919 -85.2905 -49.3718 -85.291 -210.109 -93.8734 -49.3721 -93.8746 1.70992 GPRESSURE: 8693000 -189.512 -148.753 -15.5272 -49.8006 -145.29 -112.614 -4.86787 -111.149 -1.65141 PRESSAVG: 8693000 38.2211 6.27247 1.94601 6.27243 -24.8447 -19.8535 1.94602 -19.8535 -3.31203 GPRESSAVG: 8693000 38.0947 6.02697 1.8978 6.21417 -24.9525 -19.58 2.45222 -19.9929 -3.24273 TIMING: 8693000 CPU: 22607.2, 0.00259673/step Wall: 22607.2, 0.00259673/step, 0.942756 hours remaining, 212.125000 MB of memory in use. ENERGY: 8693000 605.7332 1751.3239 1753.6986 94.2941 -212349.6623 18232.9715 0.0000 0.0000 34486.4462 -155425.1948 299.0843 -189911.6409 -155333.0792 299.0305 -146.4392 -112.1513 563483.7327 3.3548 3.2998 PRESSURE: 8694000 -200.116 120.171 8.06747 120.171 -179.735 22.9491 8.06859 22.9494 173.148 GPRESSURE: 8694000 -184.085 128.312 56.3409 104.25 -76.2406 -57.3026 -79.6077 65.4196 150.621 PRESSAVG: 8694000 -5.3654 -8.70985 21.5941 -8.70985 -57.2103 17.2959 21.5941 17.296 56.0287 GPRESSAVG: 8694000 -5.43675 -8.42431 21.5333 -8.71792 -57.0977 17.2207 21.4714 17.2813 55.917 TIMING: 8694000 CPU: 22609.7, 0.00256436/step Wall: 22609.7, 0.00256436/step, 0.930294 hours remaining, 212.125000 MB of memory in use. ENERGY: 8694000 576.0152 1714.4890 1762.3475 99.6388 -212390.8167 18120.1607 0.0000 0.0000 34765.9206 -155352.2449 301.5081 -190118.1655 -155265.9805 298.9881 -68.9008 -36.5680 561916.6122 -2.1823 -2.2058 PRESSURE: 8695000 -217.621 -46.8712 -86.4847 -46.8721 -13.0633 19.5706 -86.4838 19.5697 53.8886 GPRESSURE: 8695000 -184.039 -29.5633 -52.3392 -39.8243 40.6569 -30.8963 -103.325 111.357 61.6522 PRESSAVG: 8695000 -7.74094 17.6276 -1.00395 17.6276 -29.5908 8.75922 -1.00393 8.75927 35.1042 GPRESSAVG: 8695000 -7.81151 17.6347 -0.902631 17.6619 -29.7022 8.89578 -0.752788 8.49221 34.9935 TIMING: 8695000 CPU: 22612.3, 0.00257734/step Wall: 22612.3, 0.00257734/step, 0.934286 hours remaining, 212.125000 MB of memory in use. ENERGY: 8695000 611.9043 1779.6468 1758.2464 96.9845 -211973.6628 18021.6515 0.0000 0.0000 34528.7838 -155176.4456 299.4515 -189705.2294 -155079.3986 299.0253 -58.9319 -27.2431 561300.1604 -0.7425 -0.8401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8695000 WRITING COORDINATES TO DCD FILE MD.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 331.491 -10.3637 -161.779 -10.3638 23.5322 45.3104 -161.778 45.31 164.584 GPRESSURE: 8696000 394.212 -12.3855 -164.244 -75.9265 23.4714 84.3691 -195.103 24.8217 191.955 PRESSAVG: 8696000 27.6045 -14.0278 17.8693 -14.0278 -16.8644 -31.8167 17.8693 -31.8167 -4.63168 GPRESSAVG: 8696000 27.867 -13.8094 18.2008 -14.1632 -17.0092 -31.9802 17.456 -31.7784 -4.54339 TIMING: 8696000 CPU: 22615.2, 0.00290516/step Wall: 22615.2, 0.00290516/step, 1.05231 hours remaining, 212.250000 MB of memory in use. ENERGY: 8696000 673.9385 1781.1470 1758.2592 89.4172 -212465.6427 18539.0179 0.0000 0.0000 34620.4210 -155003.4419 300.2462 -189623.8629 -154915.4765 300.1671 173.2022 203.2128 561547.0403 2.0361 2.1048 LDB: ============= START OF LOAD BALANCING ============== 22619.3 LDB: ============== END OF LOAD BALANCING =============== 22619.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22619.3 LDB: ============= START OF LOAD BALANCING ============== 22619.5 LDB: Largest compute 5842 load 0.022812 is 19.1% of average load 0.119139 LDB: Average compute 0.001333 is 1.1% of average load 0.119139 LDB: TIME 22619.5 LOAD: AVG 0.119139 MAX 0.169835 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.383 MB LDB: TIME 22619.5 LOAD: AVG 0.119139 MAX 0.169835 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.383 MB LDB: TIME 22619.5 LOAD: AVG 0.119139 MAX 0.169835 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.383 MB LDB: ============== END OF LOAD BALANCING =============== 22619.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22619.5 PRESSURE: 8697000 -237.018 106.486 62.893 106.486 -34.915 15.4142 62.8927 15.4137 -318.913 GPRESSURE: 8697000 -256.595 24.8152 -30.9228 153.89 33.2382 -39.5978 100.353 14.8835 -264.057 PRESSAVG: 8697000 -9.78599 -26.1037 2.12736 -26.1037 51.3957 -29.4514 2.12732 -29.4515 -30.5801 GPRESSAVG: 8697000 -10.0173 -26.1767 2.16351 -25.8034 51.4283 -29.3182 1.96896 -29.3997 -30.5513 TIMING: 8697000 CPU: 22617.8, 0.00260553/step Wall: 22617.8, 0.00260553/step, 0.943058 hours remaining, 211.671875 MB of memory in use. ENERGY: 8697000 617.1432 1788.8241 1734.3103 104.7408 -211503.9113 17933.4435 0.0000 0.0000 34437.0445 -154888.4049 298.6559 -189325.4494 -154797.9824 300.4129 -196.9484 -162.4715 563179.2919 3.6765 3.6199 PRESSURE: 8698000 118.342 75.8335 71.6748 75.8325 148.773 14.4293 71.6755 14.4295 106.389 GPRESSURE: 8698000 142.443 58.732 59.4508 -50.3045 179.148 21.7238 12.9415 48.0484 140.235 PRESSAVG: 8698000 -5.99297 2.72671 -3.2029 2.72669 44.3574 9.25846 -3.20289 9.2585 -26.6664 GPRESSAVG: 8698000 -5.9203 2.56828 -3.14779 2.71444 44.3134 9.1597 -3.03211 8.97579 -26.6354 TIMING: 8698000 CPU: 22620.4, 0.00258244/step Wall: 22620.4, 0.00258244/step, 0.933984 hours remaining, 211.671875 MB of memory in use. ENERGY: 8698000 601.0510 1817.5873 1728.0335 100.6137 -212531.1116 18469.1864 0.0000 0.0000 34310.1388 -155504.5008 297.5553 -189814.6396 -155414.6672 299.3509 124.5014 153.9418 562227.0501 3.8993 3.9193 PRESSURE: 8699000 -315.447 93.9588 -20.0178 93.9588 -30.2423 -59.4115 -20.0188 -59.4103 58.0666 GPRESSURE: 8699000 -278.039 -29.2983 -57.9747 228.002 16.9572 -135.785 -40.2281 -46.5928 72.498 PRESSAVG: 8699000 -18.316 -0.458455 8.36927 -0.45847 16.3725 5.27482 8.36929 5.2748 18.9142 GPRESSAVG: 8699000 -18.1342 -0.663982 8.38053 -0.589211 16.3317 5.10723 8.36203 5.84384 19.2115 TIMING: 8699000 CPU: 22623, 0.00258093/step Wall: 22623, 0.00258093/step, 0.932721 hours remaining, 211.671875 MB of memory in use. ENERGY: 8699000 593.5500 1747.9478 1741.2836 113.3688 -212317.2533 18208.7179 0.0000 0.0000 34706.7400 -155205.6452 300.9948 -189912.3852 -155116.6323 299.5356 -95.8742 -62.8613 564316.1587 5.6569 5.8030 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8700000 WRITING COORDINATES TO RESTART FILE AT STEP 8700000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8700000 -130.697 -83.5563 -160.743 -83.5558 185.188 -45.1138 -160.744 -45.1138 218.045 GPRESSURE: 8700000 -49.9203 -47.5278 -157.59 -90.976 196.239 -31.863 -163.688 -105.976 236.485 PRESSAVG: 8700000 -12.4891 3.73686 8.1548 3.73683 2.33906 -21.4958 8.15477 -21.4958 6.67591 GPRESSAVG: 8700000 -12.4736 3.9575 8.17288 3.86234 2.39313 -21.4777 8.11384 -22.1173 6.67165 TIMING: 8700000 CPU: 22625.6, 0.00265068/step Wall: 22625.6, 0.00265068/step, 0.95719 hours remaining, 211.796875 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: 8700000 605.6017 1763.1147 1743.7759 102.8004 -212459.5213 18549.2051 0.0000 0.0000 34589.7259 -155105.2976 299.9800 -189695.0234 -155006.2332 299.7636 90.8452 127.6013 562934.2943 -1.1580 -1.1363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8700000 WRITING VELOCITIES TO RESTART FILE AT STEP 8700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22629.8 LDB: ============== END OF LOAD BALANCING =============== 22629.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22629.8 LDB: ============= START OF LOAD BALANCING ============== 22630 LDB: Largest compute 5842 load 0.022151 is 18.6% of average load 0.119185 LDB: Average compute 0.001338 is 1.1% of average load 0.119185 LDB: TIME 22630 LOAD: AVG 0.119185 MAX 0.163959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.879 MB LDB: TIME 22630 LOAD: AVG 0.119185 MAX 0.163959 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.895 MB LDB: TIME 22630 LOAD: AVG 0.119185 MAX 0.163959 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22630 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22630 PRESSURE: 8701000 -440.445 -59.3023 98.3944 -59.3022 -78.8745 -136.299 98.3943 -136.3 -141.987 GPRESSURE: 8701000 -339.675 19.0567 66.9216 -94.0052 -88.9821 -232.865 60.1516 -125.384 -130.707 PRESSAVG: 8701000 -15.6283 -3.38948 10.0652 -3.38949 6.39776 10.1715 10.0652 10.1715 26.3663 GPRESSAVG: 8701000 -15.7906 -3.67282 9.74865 -3.89657 6.34483 9.83825 10.5322 10.5006 26.474 TIMING: 8701000 CPU: 22628.3, 0.00268274/step Wall: 22628.3, 0.00268274/step, 0.968023 hours remaining, 210.699219 MB of memory in use. ENERGY: 8701000 625.2248 1765.3651 1733.1320 95.5236 -211806.6563 17848.0254 0.0000 0.0000 34522.4787 -155216.9067 299.3968 -189739.3854 -155126.7742 299.4574 -220.4354 -186.4549 563010.8559 5.7119 5.6761 PRESSURE: 8702000 12.4217 0.0584897 6.88366 0.0587297 87.032 1.02026 6.8842 1.02033 155.502 GPRESSURE: 8702000 74.2333 24.5711 26.4364 -4.38307 92.589 112.46 15.0959 -98.8764 185.153 PRESSAVG: 8702000 -5.3933 0.136471 14.1893 0.136444 -10.9608 -13.4485 14.1894 -13.4485 14.2997 GPRESSAVG: 8702000 -5.19989 0.260565 14.4669 0.717474 -10.8591 -13.1763 13.6438 -13.7352 13.9409 TIMING: 8702000 CPU: 22630.9, 0.00257603/step Wall: 22630.9, 0.00257603/step, 0.928803 hours remaining, 210.699219 MB of memory in use. ENERGY: 8702000 597.0398 1769.7626 1747.4847 110.2234 -212443.5212 18357.4583 0.0000 0.0000 34504.7855 -155356.7668 299.2434 -189861.5523 -155267.9472 299.5218 84.9854 117.3252 562031.4235 -0.6848 -0.7060 PRESSURE: 8703000 -53.8427 110.791 -31.3416 110.79 75.0073 93.0556 -31.3418 93.0573 64.9752 GPRESSURE: 8703000 -13.367 189.83 9.06934 88.8522 98.0405 108.384 -108.589 26.3693 100.941 PRESSAVG: 8703000 3.64656 51.3159 -7.71771 51.3159 9.7141 -5.64411 -7.71769 -5.64408 4.64383 GPRESSAVG: 8703000 3.69015 51.3155 -7.93099 51.1509 9.46664 -5.84541 -7.80007 -5.64745 4.64889 TIMING: 8703000 CPU: 22633.5, 0.00258358/step Wall: 22633.5, 0.00258358/step, 0.930806 hours remaining, 210.699219 MB of memory in use. ENERGY: 8703000 583.2141 1824.2846 1738.9965 89.4096 -212400.1733 18248.7773 0.0000 0.0000 34656.0389 -155259.4522 300.5551 -189915.4911 -155169.7946 299.3636 28.7133 61.8713 561302.0497 6.0015 5.9352 PRESSURE: 8704000 158.136 134.268 67.3042 134.268 -280.797 128.783 67.3048 128.783 209.687 GPRESSURE: 8704000 224.049 105.346 88.6105 160.633 -301.99 163.556 -8.57121 26.3314 263.575 PRESSAVG: 8704000 23.7973 -4.49115 -8.44986 -4.49117 -8.37005 -13.8032 -8.44989 -13.8032 -14.4579 GPRESSAVG: 8704000 23.279 -4.12762 -7.94063 -4.71016 -8.25092 -13.7591 -8.61085 -13.8523 -14.2487 TIMING: 8704000 CPU: 22636.1, 0.00259548/step Wall: 22636.1, 0.00259548/step, 0.934372 hours remaining, 210.699219 MB of memory in use. ENERGY: 8704000 634.5636 1802.0307 1723.7297 101.6969 -212217.0905 18278.7466 0.0000 0.0000 34642.4368 -155033.8861 300.4372 -189676.3230 -154936.9324 299.5944 29.0085 61.8779 561032.9251 0.3231 0.2598 LDB: ============= START OF LOAD BALANCING ============== 22640.1 LDB: ============== END OF LOAD BALANCING =============== 22640.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22640.1 LDB: ============= START OF LOAD BALANCING ============== 22640.4 LDB: Largest compute 5842 load 0.023275 is 19.5% of average load 0.119219 LDB: Average compute 0.001326 is 1.1% of average load 0.119219 LDB: TIME 22640.4 LOAD: AVG 0.119219 MAX 0.165745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.699 MB LDB: TIME 22640.4 LOAD: AVG 0.119219 MAX 0.165745 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.699 MB LDB: TIME 22640.4 LOAD: AVG 0.119219 MAX 0.165745 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.699 MB LDB: ============== END OF LOAD BALANCING =============== 22640.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22640.4 PRESSURE: 8705000 54.7329 22.4235 -78.3081 22.4227 -154.189 24.7115 -78.3064 24.7122 -122.571 GPRESSURE: 8705000 75.8827 -4.84582 -136.206 22.438 -116.281 71.6133 -49.1043 -70.8605 -92.1466 PRESSAVG: 8705000 34.0098 -30.8076 -6.15454 -30.8076 -50.2851 9.79846 -6.15458 9.79851 -0.823096 GPRESSAVG: 8705000 34.4853 -31.4126 -6.38841 -30.6918 -50.3545 10.3474 -5.75374 9.65786 -1.44414 TIMING: 8705000 CPU: 22638.7, 0.00260063/step Wall: 22638.7, 0.00260063/step, 0.935504 hours remaining, 210.187500 MB of memory in use. ENERGY: 8705000 626.2837 1821.3541 1742.7071 113.6911 -212205.5262 18268.1867 0.0000 0.0000 34329.3739 -155303.9297 297.7221 -189633.3036 -155207.6619 300.1404 -74.0089 -44.1815 562627.3820 -5.6995 -5.7711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8705000 WRITING COORDINATES TO DCD FILE MD.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 -10.279 -8.54603 -105.043 -8.54683 -59.521 -53.385 -105.042 -53.3864 -171.863 GPRESSURE: 8706000 -20.2351 11.5194 -145.978 -9.34583 -11.4845 -37.6401 -13.1706 -94.683 -107.385 PRESSAVG: 8706000 -17.3802 -12.8651 -4.72331 -12.8651 16.1925 15.9447 -4.72329 15.9447 11.9308 GPRESSAVG: 8706000 -17.8109 -12.6279 -4.66782 -12.9028 16.4891 15.4508 -5.11717 16.5106 12.033 TIMING: 8706000 CPU: 22641.3, 0.00261384/step Wall: 22641.3, 0.00261384/step, 0.939531 hours remaining, 210.187500 MB of memory in use. ENERGY: 8706000 615.6835 1779.5730 1744.8937 94.9489 -212499.3351 18139.6017 0.0000 0.0000 34509.6346 -155614.9997 299.2854 -190124.6344 -155520.9856 298.9683 -80.5545 -46.3682 561844.7971 3.5810 3.5704 PRESSURE: 8707000 154.898 3.24672 45.8125 3.2478 -29.7091 28.3181 45.8128 28.3178 -217.112 GPRESSURE: 8707000 123.186 44.5719 16.5672 -25.641 37.2746 99.0254 40.2267 52.7969 -160.314 PRESSAVG: 8707000 14.1697 21.3488 8.77508 21.3487 9.99991 -4.85514 8.77512 -4.85517 -20.4731 GPRESSAVG: 8707000 14.3235 21.3338 8.49525 21.3993 10.0364 -4.3058 8.58115 -5.46617 -20.5222 TIMING: 8707000 CPU: 22643.9, 0.00258076/step Wall: 22643.9, 0.00258076/step, 0.926923 hours remaining, 210.187500 MB of memory in use. ENERGY: 8707000 577.2297 1749.1675 1755.4331 115.5893 -212547.7011 18292.6714 0.0000 0.0000 34524.3317 -155533.2785 299.4129 -190057.6102 -155441.7092 298.9321 -30.6408 0.0487 561779.8708 1.2322 1.2792 PRESSURE: 8708000 -68.365 25.1288 73.6176 25.1287 -61.2184 47.4605 73.618 47.4613 125.065 GPRESSURE: 8708000 16.2589 88.1367 62.6835 -33.6251 -69.9565 43.7492 53.7019 79.0535 148.009 PRESSAVG: 8708000 14.4899 28.8302 21.347 28.8302 -17.652 16.9727 21.3469 16.9726 16.7519 GPRESSAVG: 8708000 14.4546 29.2575 21.7633 28.6181 -17.6262 16.505 21.4926 17.5104 17.0124 TIMING: 8708000 CPU: 22646.4, 0.00257045/step Wall: 22646.4, 0.00257045/step, 0.922507 hours remaining, 210.187500 MB of memory in use. ENERGY: 8708000 615.9201 1787.6703 1725.6916 111.6221 -212754.3723 18372.3546 0.0000 0.0000 34437.1201 -155703.9936 298.6566 -190141.1137 -155606.2749 298.3695 -1.5062 31.4372 561231.0104 4.5299 4.6136 LDB: ============= START OF LOAD BALANCING ============== 22650.5 LDB: ============== END OF LOAD BALANCING =============== 22650.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22650.5 LDB: ============= START OF LOAD BALANCING ============== 22650.7 LDB: Largest compute 5842 load 0.023553 is 19.8% of average load 0.119199 LDB: Average compute 0.001334 is 1.1% of average load 0.119199 LDB: TIME 22650.7 LOAD: AVG 0.119199 MAX 0.167823 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.75 MB LDB: TIME 22650.7 LOAD: AVG 0.119199 MAX 0.167823 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.773 MB LDB: TIME 22650.7 LOAD: AVG 0.119199 MAX 0.167823 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22650.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22650.7 PRESSURE: 8709000 -59.3127 -137.239 -87.0757 -137.239 26.4837 62.5151 -87.0753 62.5167 141.688 GPRESSURE: 8709000 18.0681 -160.373 -106.799 -133.023 37.5676 48.4029 -115.038 63.4597 157.992 PRESSAVG: 8709000 -0.461688 34.9471 -12.5852 34.9471 32.6411 7.72311 -12.5852 7.72305 -35.2982 GPRESSAVG: 8709000 -0.470087 34.9411 -12.9789 35.0275 32.1327 7.66692 -12.4841 7.80862 -34.953 TIMING: 8709000 CPU: 22649, 0.00259243/step Wall: 22649, 0.00259243/step, 0.929675 hours remaining, 211.730469 MB of memory in use. ENERGY: 8709000 591.1470 1730.2172 1727.5602 91.0706 -212316.1316 18254.5606 0.0000 0.0000 34197.9916 -155723.5845 296.5827 -189921.5762 -155634.3230 298.1189 36.2863 71.2091 561277.4635 -1.0396 -1.0968 PRESSURE: 8710000 -352.559 74.5633 138.555 74.5619 -201.403 33.2173 138.556 33.2178 -9.49446 GPRESSURE: 8710000 -292.419 109.558 119.295 68.1241 -165.107 -3.69363 101.33 79.2666 -13.3749 PRESSAVG: 8710000 -32.6553 11.4121 17.1822 11.4121 -6.78532 -0.0160066 17.1822 -0.0160049 30.6512 GPRESSAVG: 8710000 -32.8401 11.1165 17.5256 11.2912 -6.18951 0.0522682 17.1874 -0.427628 30.5017 TIMING: 8710000 CPU: 22651.6, 0.00258491/step Wall: 22651.6, 0.00258491/step, 0.926259 hours remaining, 211.800781 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: 8710000 603.2767 1774.6139 1733.4462 97.1741 -212528.0719 18040.0135 0.0000 0.0000 34243.0317 -156036.5159 296.9733 -190279.5475 -155935.9068 297.8818 -187.8189 -156.9670 560231.6416 -2.9298 -2.8426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8710000 WRITING COORDINATES TO DCD FILE MD.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 82.6556 147.273 175.461 147.274 -101.146 180.378 175.462 180.38 225.707 GPRESSURE: 8711000 133.553 234.916 156.998 105.628 -90.7706 139.434 199.747 138.207 257.782 PRESSAVG: 8711000 -7.70304 17.2546 -16.7944 17.2546 -20.0137 -20.2862 -16.7943 -20.2862 43.0245 GPRESSAVG: 8711000 -7.47695 17.5902 -17.2215 16.9063 -20.212 -20.6051 -16.6205 -19.9204 42.9537 TIMING: 8711000 CPU: 22655.3, 0.00365077/step Wall: 22655.3, 0.00365077/step, 1.30718 hours remaining, 211.800781 MB of memory in use. ENERGY: 8711000 582.6134 1792.3145 1739.3656 107.3007 -212778.8389 18413.2941 0.0000 0.0000 34260.2829 -155883.6676 297.1229 -190143.9505 -155789.9603 297.4071 69.0722 100.1881 561294.0101 5.1026 5.0883 PRESSURE: 8712000 -94.9165 66.9537 58.2011 66.9536 -101.646 -103.434 58.2013 -103.431 -196.365 GPRESSURE: 8712000 -117.659 97.6448 106.471 52.4939 -12.865 -30.5899 -8.83388 -158.092 -156.514 PRESSAVG: 8712000 -4.23149 3.77215 -17.0232 3.77218 20.0182 -25.6429 -17.0232 -25.6429 -11.8889 GPRESSAVG: 8712000 -3.93642 3.85678 -16.7048 4.20636 20.2699 -25.4417 -17.512 -25.608 -12.2869 TIMING: 8712000 CPU: 22657.8, 0.00258492/step Wall: 22657.8, 0.00258492/step, 0.924829 hours remaining, 211.800781 MB of memory in use. ENERGY: 8712000 610.8517 1764.1178 1739.1137 104.9118 -212619.6290 18208.9126 0.0000 0.0000 34258.2914 -155933.4300 297.1057 -190191.7214 -155840.3470 297.7382 -130.9756 -95.6794 562334.5606 1.2993 1.3489 LDB: ============= START OF LOAD BALANCING ============== 22661.9 LDB: ============== END OF LOAD BALANCING =============== 22661.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22661.9 LDB: ============= START OF LOAD BALANCING ============== 22662.1 LDB: Largest compute 5841 load 0.023778 is 19.9% of average load 0.119206 LDB: Average compute 0.001330 is 1.1% of average load 0.119206 LDB: TIME 22662.2 LOAD: AVG 0.119206 MAX 0.167001 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.543 MB LDB: TIME 22662.2 LOAD: AVG 0.119206 MAX 0.167001 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.746 MB LDB: TIME 22662.2 LOAD: AVG 0.119206 MAX 0.167001 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.746 MB LDB: ============== END OF LOAD BALANCING =============== 22662.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22662.2 PRESSURE: 8713000 -138.445 -101.653 -115.989 -101.652 126.418 -67.3899 -115.989 -67.3884 60.4415 GPRESSURE: 8713000 -92.2655 -98.1925 -11.7951 -116.502 177.892 -70.1046 -178.11 3.58617 48.6717 PRESSAVG: 8713000 -40.4059 -12.9821 -3.25494 -12.9821 40.5656 -13.167 -3.25492 -13.167 -15.32 GPRESSAVG: 8713000 -40.8189 -13.3464 -4.0472 -13.0022 40.6888 -12.6987 -2.56595 -13.4014 -15.2106 TIMING: 8713000 CPU: 22660.4, 0.00260045/step Wall: 22660.4, 0.00260045/step, 0.92966 hours remaining, 211.992188 MB of memory in use. ENERGY: 8713000 616.0491 1838.4515 1724.4182 99.7393 -212802.6393 18366.3031 0.0000 0.0000 34509.1078 -155648.5702 299.2809 -190157.6781 -155557.1501 298.4207 16.1381 44.7659 561695.6930 -5.0534 -5.1135 PRESSURE: 8714000 -209.453 -74.2099 -39.8387 -74.2098 -111.348 35.6819 -39.8396 35.6828 46.8377 GPRESSURE: 8714000 -139.85 -149.724 -5.63635 -52.8335 -109.739 -28.1615 -53.7638 57.7007 66.8895 PRESSAVG: 8714000 -2.37016 -2.63373 -8.2162 -2.63371 -19.2518 -1.04939 -8.21622 -1.04943 -2.59095 GPRESSAVG: 8714000 -2.2682 -2.9494 -7.99994 -2.66881 -19.7907 -1.3215 -8.23516 -0.742422 -2.27597 TIMING: 8714000 CPU: 22663, 0.00258742/step Wall: 22663, 0.00258742/step, 0.924283 hours remaining, 211.992188 MB of memory in use. ENERGY: 8714000 600.1609 1805.6466 1766.0035 97.0538 -212972.5562 18198.6974 0.0000 0.0000 34500.2199 -156004.7740 299.2038 -190504.9939 -155917.1208 298.4239 -91.3210 -60.8999 561326.1638 -8.0710 -8.1116 PRESSURE: 8715000 -126.725 133.336 -136.776 133.336 -152.317 -120.582 -136.776 -120.582 21.0761 GPRESSURE: 8715000 -95.3531 145.439 -123.558 107.78 -58.4865 -79.2213 -169.621 -104.124 12.3405 PRESSAVG: 8715000 7.8329 0.435731 4.05401 0.435712 0.382777 -6.57467 4.05402 -6.57465 -10.995 GPRESSAVG: 8715000 7.82298 0.715867 3.96228 0.43066 0.849868 -6.40773 3.71634 -6.67969 -11.2017 TIMING: 8715000 CPU: 22665.6, 0.00258235/step Wall: 22665.6, 0.00258235/step, 0.921754 hours remaining, 211.992188 MB of memory in use. ENERGY: 8715000 613.1175 1770.7463 1734.7363 89.5801 -212748.8447 18219.5158 0.0000 0.0000 34438.2974 -155882.8512 298.6668 -190321.1487 -155794.5801 297.9716 -85.9887 -47.1663 561278.8388 -0.9264 -0.8430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8715000 WRITING COORDINATES TO DCD FILE MD.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 -180.239 -117.26 -17.2682 -117.259 -195.58 -188.126 -17.2683 -188.126 -350.381 GPRESSURE: 8716000 -204.445 -23.5133 -55.8084 -202.674 -125.224 -226.678 -43.835 -97.9881 -295.212 PRESSAVG: 8716000 -0.60645 1.90241 -5.36183 1.90239 13.6465 4.50302 -5.36185 4.50298 -20.6982 GPRESSAVG: 8716000 -0.755565 2.13792 -5.47428 1.73362 13.6871 4.57631 -5.29234 4.61286 -20.5463 TIMING: 8716000 CPU: 22668.2, 0.00261072/step Wall: 22668.2, 0.00261072/step, 0.931158 hours remaining, 211.992188 MB of memory in use. ENERGY: 8716000 595.1692 1806.9163 1755.0966 94.8243 -212686.8113 18001.5512 0.0000 0.0000 34372.9250 -156060.3287 298.0998 -190433.2537 -155959.4484 298.0175 -242.0664 -208.2935 562910.2954 -2.5527 -2.5383 LDB: ============= START OF LOAD BALANCING ============== 22672.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22672.3 LDB: =============== DONE WITH MIGRATION ================ 22672.3 LDB: ============= START OF LOAD BALANCING ============== 22672.5 LDB: Largest compute 5842 load 0.024552 is 20.6% of average load 0.119289 LDB: Average compute 0.001325 is 1.1% of average load 0.119289 LDB: TIME 22672.5 LOAD: AVG 0.119289 MAX 0.166552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.152 MB LDB: TIME 22672.5 LOAD: AVG 0.119289 MAX 0.166552 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.152 MB LDB: TIME 22672.5 LOAD: AVG 0.119289 MAX 0.166552 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.152 MB LDB: ============== END OF LOAD BALANCING =============== 22672.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 22672.5 Info: useSync: 0 useProxySync: 0 PRESSURE: 8717000 -237.133 19.7798 -111.074 19.7804 -170.59 56.1121 -111.074 56.1124 78.9388 GPRESSURE: 8717000 -168.296 5.14083 -152.435 -16.5395 -143.378 87.4536 -97.3772 30.6248 100.464 PRESSAVG: 8717000 -25.8965 24.7587 28.6546 24.7587 -20.934 4.09607 28.6546 4.09609 49.766 GPRESSAVG: 8717000 -25.8173 24.43 29.3278 24.3183 -21.2637 4.42773 28.6408 4.15987 49.8724 TIMING: 8717000 CPU: 22670.8, 0.00259236/step Wall: 22670.8, 0.00259236/step, 0.923888 hours remaining, 210.785156 MB of memory in use. ENERGY: 8717000 616.3930 1789.0364 1729.8792 103.2950 -212474.4475 18183.2921 0.0000 0.0000 34349.4979 -155703.0540 297.8967 -190052.5518 -155608.9545 298.2025 -109.5947 -70.4037 559921.1997 0.9785 0.9305 PRESSURE: 8718000 -98.47 33.2266 -47.5082 33.226 -190.127 22.318 -47.5078 22.3194 -61.9534 GPRESSURE: 8718000 -24.3544 78.6135 -53.7177 61.4539 -225.803 50.643 1.94786 20.8362 10.9861 PRESSAVG: 8718000 14.2302 23.0228 -14.5487 23.0228 -40.9462 -13.814 -14.5487 -13.814 21.5896 GPRESSAVG: 8718000 14.1756 22.9614 -14.8538 23.3745 -40.7042 -14.1444 -14.4838 -13.7456 21.4073 TIMING: 8718000 CPU: 22673.4, 0.00257091/step Wall: 22673.4, 0.00257091/step, 0.91553 hours remaining, 210.785156 MB of memory in use. ENERGY: 8718000 627.6124 1762.3421 1735.4830 97.5234 -212238.3394 18164.6821 0.0000 0.0000 34478.6903 -155372.0062 299.0171 -189850.6965 -155281.5610 299.1343 -116.8502 -79.7236 562300.1344 -1.7088 -1.7071 PRESSURE: 8719000 -99.9359 132.814 -28.3858 132.813 191.253 51.4688 -28.386 51.469 55.3175 GPRESSURE: 8719000 -13.1795 95.1418 -91.0864 148.933 194.903 44.8567 -32.8829 51.6367 65.7612 PRESSAVG: 8719000 14.3582 -2.65864 -13.0988 -2.6586 0.0817021 -7.70288 -13.0989 -7.7029 -22.022 GPRESSAVG: 8719000 14.2189 -2.20645 -13.1149 -3.13029 0.0544412 -7.32962 -13.5577 -7.51997 -22.0737 TIMING: 8719000 CPU: 22676, 0.00257227/step Wall: 22676, 0.00257227/step, 0.915298 hours remaining, 210.785156 MB of memory in use. ENERGY: 8719000 615.0605 1721.6466 1749.0959 99.2288 -212511.6146 18385.0771 0.0000 0.0000 34538.4777 -155403.0279 299.5356 -189941.5057 -155305.0388 299.5538 48.8782 82.4948 561012.5968 -2.5274 -2.6001 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8720000 WRITING COORDINATES TO RESTART FILE AT STEP 8720000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8720000 -215.94 -56.8188 0.985276 -56.8185 -43.249 -0.8707 0.984775 -0.869805 13.6867 GPRESSURE: 8720000 -195.434 60.2744 -10.3387 -149.87 20.3678 -12.4686 -16.3994 -108.218 24.9562 PRESSAVG: 8720000 -6.4611 8.24145 -17.5453 8.24141 23.3111 -4.3699 -17.5453 -4.36991 -20.6631 GPRESSAVG: 8720000 -6.60869 8.20269 -17.6388 8.07028 23.6983 -4.15978 -16.826 -4.54694 -20.8687 TIMING: 8720000 CPU: 22678.7, 0.00277449/step Wall: 22678.7, 0.00277449/step, 0.986485 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: 8720000 605.6045 1807.0931 1753.8582 102.7050 -212212.1384 18101.8841 0.0000 0.0000 34328.4519 -155512.5416 297.7141 -189840.9935 -155411.3060 298.9957 -81.8340 -50.0367 562491.3160 -1.2710 -1.2597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8720000 WRITING VELOCITIES TO RESTART FILE AT STEP 8720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22682.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22682.8 LDB: =============== DONE WITH MIGRATION ================ 22682.8 LDB: ============= START OF LOAD BALANCING ============== 22683.1 LDB: Largest compute 5841 load 0.025196 is 21.1% of average load 0.119238 LDB: Average compute 0.001328 is 1.1% of average load 0.119238 LDB: TIME 22683.1 LOAD: AVG 0.119238 MAX 0.163701 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 22683.1 LOAD: AVG 0.119238 MAX 0.163701 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 22683.1 LOAD: AVG 0.119238 MAX 0.163701 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22683.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22683.1 PRESSURE: 8721000 118.272 -60.0886 293.153 -60.0885 91.819 -27.2593 293.153 -27.2612 102.051 GPRESSURE: 8721000 103.072 -124.366 267.469 18.873 149.88 -10.8973 231.598 -7.68359 151.455 PRESSAVG: 8721000 23.7348 4.8598 28.2586 4.85985 20.1279 36.1311 28.2586 36.1311 -10.6025 GPRESSAVG: 8721000 23.931 4.93533 28.1693 5.38499 19.9191 36.1305 28.2454 36.4856 -10.4447 TIMING: 8721000 CPU: 22681.4, 0.00262315/step Wall: 22681.4, 0.00262315/step, 0.931948 hours remaining, 213.097656 MB of memory in use. ENERGY: 8721000 600.8724 1841.1531 1739.3924 104.1065 -212701.9522 18473.1988 0.0000 0.0000 34316.8945 -155626.3346 297.6139 -189943.2290 -155544.4307 298.9115 104.0475 134.8026 561017.4925 11.0868 11.1351 PRESSURE: 8722000 -99.537 279.155 -41.7806 279.155 -84.403 -91.7775 -41.7826 -91.7756 -246.631 GPRESSURE: 8722000 -105.553 275.775 -18.3152 288.388 -50.3432 -86.4689 -57.5697 -48.8977 -169.408 PRESSAVG: 8722000 -7.89746 58.376 -9.86881 58.376 3.48161 -3.35929 -9.86879 -3.35926 0.374835 GPRESSAVG: 8722000 -7.82209 58.1232 -9.6054 58.121 3.44919 -3.30301 -10.0889 -3.28122 0.461544 TIMING: 8722000 CPU: 22683.9, 0.0025697/step Wall: 22683.9, 0.0025697/step, 0.912244 hours remaining, 213.167969 MB of memory in use. ENERGY: 8722000 604.5114 1775.9748 1739.1081 95.4988 -212549.5100 18326.7634 0.0000 0.0000 34348.6025 -155659.0510 297.8889 -190007.6535 -155562.7084 298.2770 -143.5236 -108.4347 563512.2910 -1.3470 -1.3038 PRESSURE: 8723000 -94.6534 14.6936 -53.3157 14.6943 240.772 -50.1318 -53.3146 -50.132 -128.506 GPRESSURE: 8723000 5.70218 43.937 -55.3131 12.7467 232.193 -20.9518 -37.9036 -41.2637 -120.895 PRESSAVG: 8723000 16.7535 -8.65324 10.9468 -8.65324 -18.621 -19.3688 10.9468 -19.3688 -1.61692 GPRESSAVG: 8723000 16.5534 -8.6512 10.7965 -8.81779 -18.6718 -19.1028 11.4475 -19.5371 -1.39091 TIMING: 8723000 CPU: 22686.5, 0.00256924/step Wall: 22686.5, 0.00256924/step, 0.911368 hours remaining, 213.167969 MB of memory in use. ENERGY: 8723000 569.2093 1768.0665 1751.9150 100.8502 -212192.5004 18203.1306 0.0000 0.0000 34463.0501 -155336.2788 298.8814 -189799.3289 -155248.7440 298.7811 5.8708 39.0000 561703.3438 -1.1615 -1.1698 PRESSURE: 8724000 313.582 154.294 -18.1295 154.294 -43.7292 158.878 -18.129 158.878 -2.34666 GPRESSURE: 8724000 378.625 134.5 -42.1181 164.981 -41.356 128.458 74.0367 175.273 16.7751 PRESSAVG: 8724000 25.3066 25.1613 13.8 25.1613 -64.2391 23.5757 13.8 23.5756 16.9372 GPRESSAVG: 8724000 25.408 25.0315 14.0264 24.9842 -64.5381 23.9033 13.5006 23.1485 17.0036 TIMING: 8724000 CPU: 22689.1, 0.00257412/step Wall: 22689.1, 0.00257412/step, 0.912384 hours remaining, 213.167969 MB of memory in use. ENERGY: 8724000 604.4015 1800.1090 1749.5218 112.4937 -212266.6753 18383.4667 0.0000 0.0000 34706.9665 -154909.7161 300.9968 -189616.6826 -154816.9060 299.7862 89.1688 118.0148 562518.5768 -7.3318 -7.3755 LDB: ============= START OF LOAD BALANCING ============== 22693.1 LDB: ============== END OF LOAD BALANCING =============== 22693.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22693.1 LDB: ============= START OF LOAD BALANCING ============== 22693.4 LDB: Largest compute 5841 load 0.024020 is 20.1% of average load 0.119249 LDB: Average compute 0.001331 is 1.1% of average load 0.119249 LDB: TIME 22693.4 LOAD: AVG 0.119249 MAX 0.166488 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 22693.4 LOAD: AVG 0.119249 MAX 0.166488 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 22693.4 LOAD: AVG 0.119249 MAX 0.166488 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22693.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22693.4 PRESSURE: 8725000 -270.369 -29.3954 -46.7331 -29.3953 -35.7643 -37.746 -46.7325 -37.7463 -200.967 GPRESSURE: 8725000 -234.571 -45.0253 -66.1693 -64.5032 25.1254 -133.307 -38.907 46.0769 -194.765 PRESSAVG: 8725000 43.013 16.9657 6.35248 16.9657 -27.2217 8.47978 6.35251 8.47975 -13.5004 GPRESSAVG: 8725000 42.9701 17.2511 6.07719 16.7585 -26.7851 8.38267 7.16933 8.4135 -13.983 TIMING: 8725000 CPU: 22691.7, 0.00259038/step Wall: 22691.7, 0.00259038/step, 0.917426 hours remaining, 212.324219 MB of memory in use. ENERGY: 8725000 645.7952 1871.3689 1730.6599 88.6560 -211896.9260 17974.2036 0.0000 0.0000 34516.4310 -155069.8114 299.3444 -189586.2424 -154975.3157 300.0170 -169.0335 -134.7368 563662.6719 0.7636 0.7340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8725000 WRITING COORDINATES TO DCD FILE MD.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 -51.1471 22.7007 129.698 22.7 21.7465 -118.019 129.697 -118.018 130.615 GPRESSURE: 8726000 -17.3487 85.8806 192.887 -2.77971 58.0615 -12.4533 53.366 -107.405 151.847 PRESSAVG: 8726000 -22.7754 24.2316 -14.7721 24.2317 20.9279 -12.2264 -14.7721 -12.2264 3.8312 GPRESSAVG: 8726000 -22.9828 23.897 -14.8648 24.4456 20.8046 -12.7618 -14.9099 -11.9773 4.19194 TIMING: 8726000 CPU: 22694.3, 0.0026392/step Wall: 22694.3, 0.0026392/step, 0.933983 hours remaining, 212.523438 MB of memory in use. ENERGY: 8726000 629.2231 1716.9450 1699.0556 93.8455 -212402.8697 18234.2897 0.0000 0.0000 34838.5699 -155190.9410 302.1381 -190029.5109 -155097.6526 299.6179 33.7381 64.1867 560585.6800 0.6612 0.6713 PRESSURE: 8727000 -16.7806 115.061 -115.683 115.061 -250.173 -74.5129 -115.683 -74.514 -397.173 GPRESSURE: 8727000 -16.1373 146.473 -176.839 103.791 -267.756 -27.5577 -92.2685 -23.7299 -303.869 PRESSAVG: 8727000 28.64 -6.46595 -16.156 -6.46592 3.00468 -17.7985 -16.156 -17.7985 -23.7007 GPRESSAVG: 8727000 28.7331 -6.54445 -16.1741 -6.47345 2.92019 -17.5789 -16.1492 -17.6303 -23.9708 TIMING: 8727000 CPU: 22696.9, 0.00257772/step Wall: 22696.9, 0.00257772/step, 0.911511 hours remaining, 212.523438 MB of memory in use. ENERGY: 8727000 567.0880 1736.2225 1741.3875 107.0130 -211745.2539 17749.9636 0.0000 0.0000 34714.7998 -155128.7796 301.0647 -189843.5794 -155033.5682 299.8640 -221.3754 -195.9210 561557.3594 2.6480 2.5608 PRESSURE: 8728000 -136.513 -154.722 -96.259 -154.721 -71.7512 -112.969 -96.2587 -112.968 -184.939 GPRESSURE: 8728000 -96.3802 -202.64 -155.198 -192.242 -74.261 -161.679 -139.833 -128.554 -110.032 PRESSAVG: 8728000 31.5995 -4.21313 -10.4463 -4.21314 -32.467 -19.8874 -10.4463 -19.8874 7.11095 GPRESSAVG: 8728000 31.3684 -4.35557 -10.2228 -4.47664 -32.3146 -19.562 -11.0086 -20.0692 7.28092 TIMING: 8728000 CPU: 22699.5, 0.00257285/step Wall: 22699.5, 0.00257285/step, 0.909074 hours remaining, 212.523438 MB of memory in use. ENERGY: 8728000 590.5487 1754.9190 1759.1516 112.2324 -211952.7956 17934.4611 0.0000 0.0000 34587.1721 -155214.3107 299.9579 -189801.4828 -155121.5983 299.7775 -131.0678 -93.5578 562650.2167 2.0812 2.1116 LDB: ============= START OF LOAD BALANCING ============== 22703.5 LDB: ============== END OF LOAD BALANCING =============== 22703.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22703.5 LDB: ============= START OF LOAD BALANCING ============== 22703.8 LDB: Largest compute 5840 load 0.024556 is 20.6% of average load 0.119154 LDB: Average compute 0.001330 is 1.1% of average load 0.119154 LDB: TIME 22703.8 LOAD: AVG 0.119154 MAX 0.166497 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.773 MB LDB: TIME 22703.8 LOAD: AVG 0.119154 MAX 0.166497 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.773 MB LDB: TIME 22703.8 LOAD: AVG 0.119154 MAX 0.166497 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.773 MB LDB: ============== END OF LOAD BALANCING =============== 22703.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22703.8 PRESSURE: 8729000 153.311 -27.4556 -111.483 -27.4548 132.648 -2.70848 -111.482 -2.70824 102.031 GPRESSURE: 8729000 188.67 -12.5908 -191.991 -18.6917 127.511 41.2363 -51.5946 -82.8766 172.79 PRESSAVG: 8729000 -14.817 -3.41457 -2.23047 -3.41463 17.3865 -33.1024 -2.23046 -33.1024 -0.0962592 GPRESSAVG: 8729000 -14.5783 -2.87709 -2.53717 -3.64932 17.1102 -33.2082 -1.96491 -33.4584 -0.0216703 TIMING: 8729000 CPU: 22702, 0.0025917/step Wall: 22702, 0.0025917/step, 0.915013 hours remaining, 211.093750 MB of memory in use. ENERGY: 8729000 563.1978 1780.4934 1721.5599 92.7723 -212637.9071 18445.0696 0.0000 0.0000 34682.6237 -155352.1905 300.7857 -190034.8142 -155255.4566 299.4615 129.3298 162.9904 561252.3405 0.8244 0.8367 PRESSURE: 8730000 -154.511 -115.828 -47.5509 -115.829 -384.352 93.6533 -47.5513 93.6532 -160.992 GPRESSURE: 8730000 -115.089 -166.952 -77.9415 -61.782 -399.862 72.4832 -44.1237 87.1391 -86.1181 PRESSAVG: 8730000 -22.3372 30.6198 -21.6511 30.6198 8.57292 -2.79301 -21.651 -2.79299 6.53652 GPRESSAVG: 8730000 -22.2245 30.5752 -21.2463 30.5388 8.5924 -3.27943 -21.8044 -2.226 6.32579 TIMING: 8730000 CPU: 22704.6, 0.0025677/step Wall: 22704.6, 0.0025677/step, 0.905828 hours remaining, 211.093750 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: 8730000 624.0931 1744.3135 1733.7499 116.2464 -212204.4380 18001.8474 0.0000 0.0000 34485.3157 -155498.8721 299.0745 -189984.1878 -155402.0474 299.0416 -233.2852 -200.3564 562442.1247 -2.4093 -2.4354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8730000 WRITING COORDINATES TO DCD FILE MD.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 -275.252 -178.886 183.533 -178.885 -86.3625 -93.2398 183.533 -93.2389 111.231 GPRESSURE: 8731000 -206.146 -233.84 156.864 -160.663 -23.8938 -25.5799 221.666 -124.952 81.1041 PRESSAVG: 8731000 36.5225 -9.845 -9.52879 -9.84497 14.9163 -8.30787 -9.52879 -8.30786 -44.2905 GPRESSAVG: 8731000 36.023 -9.85266 -10.0115 -9.43573 15.1139 -7.45716 -9.19935 -8.72207 -44.3151 TIMING: 8731000 CPU: 22707.2, 0.00260707/step Wall: 22707.2, 0.00260707/step, 0.918993 hours remaining, 211.218750 MB of memory in use. ENERGY: 8731000 610.1905 1768.3236 1723.5278 109.9323 -212013.1578 18111.9453 0.0000 0.0000 34508.5467 -155180.6916 299.2760 -189689.2383 -155089.9124 299.0742 -83.4611 -49.6452 562068.0583 2.3828 2.2739 PRESSURE: 8732000 -71.5767 -107.68 40.1492 -107.68 -242.693 -133.508 40.1499 -133.508 81.5708 GPRESSURE: 8732000 -71.2904 -174.525 57.7141 -70.1227 -175.935 -121.761 69.916 -90.0332 111.218 PRESSAVG: 8732000 18.8062 -32.251 1.70644 -32.251 1.61271 -2.2724 1.70646 -2.27242 -22.39 GPRESSAVG: 8732000 18.8173 -32.4763 2.02393 -32.5505 1.64567 -3.03466 1.81616 -1.81876 -22.2066 TIMING: 8732000 CPU: 22709.8, 0.00256473/step Wall: 22709.8, 0.00256473/step, 0.903355 hours remaining, 211.218750 MB of memory in use. ENERGY: 8732000 627.0177 1815.8434 1752.9499 98.8690 -212017.7737 18144.6137 0.0000 0.0000 34612.7470 -154965.7331 300.1797 -189578.4800 -154872.2666 300.5941 -77.5664 -45.3360 561715.5769 -0.6570 -0.5812 LDB: ============= START OF LOAD BALANCING ============== 22713.8 LDB: ============== END OF LOAD BALANCING =============== 22713.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22713.8 LDB: ============= START OF LOAD BALANCING ============== 22714.1 LDB: Largest compute 5841 load 0.023612 is 19.8% of average load 0.119200 LDB: Average compute 0.001335 is 1.1% of average load 0.119200 LDB: TIME 22714.1 LOAD: AVG 0.1192 MAX 0.162971 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 22714.1 LOAD: AVG 0.1192 MAX 0.162971 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 22714.1 LOAD: AVG 0.1192 MAX 0.162971 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22714.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22714.1 PRESSURE: 8733000 -59.2084 -80.1999 37.6934 -80.1997 -47.8597 80.215 37.6928 80.2147 -38.0732 GPRESSURE: 8733000 17.6153 -4.70553 -25.6098 -68.2278 -11.3822 106.145 52.2633 19.1018 -48.3317 PRESSAVG: 8733000 -5.80512 -48.5043 5.62692 -48.5043 -17.0471 -7.55401 5.62691 -7.554 19.1738 GPRESSAVG: 8733000 -5.70972 -48.9031 5.60847 -48.3556 -16.8911 -7.19289 5.55646 -8.19792 18.9749 TIMING: 8733000 CPU: 22712.4, 0.00258231/step Wall: 22712.4, 0.00258231/step, 0.908829 hours remaining, 212.066406 MB of memory in use. ENERGY: 8733000 614.6102 1775.4557 1743.1420 95.1393 -212052.9829 18128.2907 0.0000 0.0000 34582.7098 -155113.6352 299.9192 -189696.3450 -155018.5364 300.2024 -48.3804 -14.0329 561210.8534 -1.2262 -1.2086 PRESSURE: 8734000 7.07036 -53.7269 -60.2963 -53.7255 -34.0313 162.256 -60.2965 162.257 -65.5809 GPRESSURE: 8734000 3.17995 -74.1768 -135.177 -103.553 -13.9584 90.8379 0.13445 165.702 7.02945 PRESSAVG: 8734000 -28.3534 5.77125 6.05017 5.77123 11.9345 -18.3401 6.05016 -18.3401 18.9149 GPRESSAVG: 8734000 -28.406 5.92751 6.14322 6.11192 11.8442 -19.3085 6.1357 -17.2419 19.0244 TIMING: 8734000 CPU: 22714.9, 0.00257444/step Wall: 22714.9, 0.00257444/step, 0.905346 hours remaining, 212.265625 MB of memory in use. ENERGY: 8734000 614.3606 1771.2490 1737.9617 102.6012 -212380.1077 18354.6914 0.0000 0.0000 34363.1789 -155436.0649 298.0153 -189799.2438 -155337.6791 299.4159 -30.8473 -1.2497 562899.1234 0.8320 0.8209 PRESSURE: 8735000 200.526 38.3275 -37.3247 38.3284 -181.885 17.7377 -37.3248 17.7372 -34.2392 GPRESSURE: 8735000 211.182 48.1136 -64.6769 -25.9424 -111.489 82.4676 -10.198 -13.534 -9.26442 PRESSAVG: 8735000 55.1368 -0.340083 12.5903 -0.340095 -29.578 2.86346 12.5903 2.86347 -11.0986 GPRESSAVG: 8735000 55.1562 -0.282011 12.9667 -0.792637 -29.5023 3.34157 12.083 2.43837 -11.2691 TIMING: 8735000 CPU: 22717.5, 0.00256906/step Wall: 22717.5, 0.00256906/step, 0.902741 hours remaining, 212.265625 MB of memory in use. ENERGY: 8735000 595.3247 1692.4266 1723.5117 100.0546 -212204.3286 18117.8833 0.0000 0.0000 34670.7119 -155304.4157 300.6824 -189975.1277 -155203.2494 299.0340 -5.1994 30.1430 562680.7452 4.8201 4.7949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8735000 WRITING COORDINATES TO DCD FILE MD.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 -181.923 3.13611 -96.6882 3.13639 -395.981 119.264 -96.6878 119.265 -96.1376 GPRESSURE: 8736000 -175.312 2.47345 -74.4771 35.969 -324.083 137.576 -206.556 56.1833 -70.2437 PRESSAVG: 8736000 -25.3872 5.27058 -9.23512 5.27063 27.3135 -0.416738 -9.2351 -0.416795 0.744769 GPRESSAVG: 8736000 -25.1026 5.50616 -9.61606 5.34489 27.1231 0.129359 -8.81215 -0.631818 0.92446 TIMING: 8736000 CPU: 22720.1, 0.0025882/step Wall: 22720.1, 0.0025882/step, 0.908746 hours remaining, 212.265625 MB of memory in use. ENERGY: 8736000 602.1751 1770.9997 1708.4093 94.3183 -211919.3417 17978.4352 0.0000 0.0000 34761.1968 -155003.8071 301.4671 -189765.0039 -154918.6610 299.4264 -224.6802 -189.8798 563477.3287 0.8903 0.9817 LDB: ============= START OF LOAD BALANCING ============== 22724.1 LDB: ============== END OF LOAD BALANCING =============== 22724.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22724.1 LDB: ============= START OF LOAD BALANCING ============== 22724.4 LDB: Largest compute 5842 load 0.023335 is 19.6% of average load 0.119199 LDB: Average compute 0.001334 is 1.1% of average load 0.119199 LDB: TIME 22724.4 LOAD: AVG 0.119199 MAX 0.167765 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.457 MB LDB: TIME 22724.4 LOAD: AVG 0.119199 MAX 0.167765 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.461 MB LDB: TIME 22724.4 LOAD: AVG 0.119199 MAX 0.167765 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.461 MB LDB: ============== END OF LOAD BALANCING =============== 22724.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22724.4 PRESSURE: 8737000 -81.1174 102.025 -58.3015 102.026 -58.8621 -87.9323 -58.3018 -87.932 -10.0039 GPRESSURE: 8737000 -35.0142 107.509 -12.9055 92.679 -40.4923 -47.8534 -83.5215 -123.089 28.3513 PRESSAVG: 8737000 -12.3254 -13.798 -4.42087 -13.798 34.3888 -0.514063 -4.42086 -0.514076 -15.2152 GPRESSAVG: 8737000 -12.3816 -13.6553 -4.25422 -14.0835 34.6141 -0.698487 -4.39391 -0.54944 -15.5662 TIMING: 8737000 CPU: 22722.7, 0.00259275/step Wall: 22722.7, 0.00259275/step, 0.909623 hours remaining, 210.785156 MB of memory in use. ENERGY: 8737000 581.5555 1701.8126 1731.5380 97.0268 -212009.7698 18098.3776 0.0000 0.0000 34639.5174 -155159.9418 300.4119 -189799.4593 -155073.6709 300.2264 -49.9945 -15.7184 562234.5391 2.2827 2.2221 PRESSURE: 8738000 -217.592 -167.816 102.798 -167.817 -71.0995 1.38818 102.798 1.388 63.1944 GPRESSURE: 8738000 -156.604 -176.269 154.078 -165.296 -37.9358 12.294 72.2823 -7.74278 50.4491 PRESSAVG: 8738000 -7.18393 -25.347 43.851 -25.347 -9.03603 -30.5788 43.851 -30.5788 21.5619 GPRESSAVG: 8738000 -7.32695 -25.6426 43.8395 -24.8673 -9.01373 -30.6586 43.5501 -30.4659 21.9086 TIMING: 8738000 CPU: 22725.3, 0.00257579/step Wall: 22725.3, 0.00257579/step, 0.902958 hours remaining, 210.785156 MB of memory in use. ENERGY: 8738000 568.1856 1728.8297 1731.9289 101.6147 -212106.1081 18150.9536 0.0000 0.0000 34466.3939 -155358.2017 298.9104 -189824.5956 -155257.7088 299.5720 -75.1657 -48.0303 563462.3270 1.7806 1.8560 PRESSURE: 8739000 -324.642 67.5149 -83.6117 67.5143 10.8349 93.8183 -83.6103 93.8173 94.4257 GPRESSURE: 8739000 -192.55 125.367 -65.6045 37.5835 6.29312 142.115 -81.4622 43.6134 75.7652 PRESSAVG: 8739000 15.6973 -20.9065 29.267 -20.9065 -21.8872 -3.63718 29.2671 -3.63719 -20.2659 GPRESSAVG: 8739000 15.8478 -20.6949 29.0707 -21.0976 -21.6765 -3.43959 29.4814 -3.88258 -20.4792 TIMING: 8739000 CPU: 22727.8, 0.0025762/step Wall: 22727.8, 0.0025762/step, 0.902385 hours remaining, 210.785156 MB of memory in use. ENERGY: 8739000 626.7792 1716.5555 1724.9808 103.8961 -212125.0361 18164.8190 0.0000 0.0000 34487.7913 -155300.2142 299.0960 -189788.0055 -155207.7398 299.2761 -73.1270 -36.8304 562703.3762 -8.8186 -8.7693 WRITING VELOCITIES TO RESTART FILE AT STEP 8740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8740000 245.141 -52.3351 -6.69559 -52.3348 -42.2936 -76.4562 -6.69674 -76.4568 -239.353 GPRESSURE: 8740000 299.629 -85.4781 40.368 -23.0629 -44.6697 -13.9688 -48.4253 -99.7457 -184.793 PRESSAVG: 8740000 24.1316 7.60096 8.1715 7.60098 -7.15007 -3.74744 8.17148 -3.74742 -24.9902 GPRESSAVG: 8740000 24.1469 7.1829 8.0806 7.73881 -7.33554 -4.16341 8.31459 -3.25351 -24.733 TIMING: 8740000 CPU: 22730.4, 0.00257471/step Wall: 22730.4, 0.00257471/step, 0.901149 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: 8740000 629.9378 1739.6324 1748.3261 102.6077 -212281.7475 18199.2759 0.0000 0.0000 34797.3346 -155064.6330 301.7805 -189861.9676 -154963.0997 299.6991 -12.1687 23.3888 561312.5683 -2.6696 -2.6405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8740000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8740000 WRITING COORDINATES TO RESTART FILE AT STEP 8740000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 22734.5 LDB: ============== END OF LOAD BALANCING =============== 22734.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22734.5 LDB: ============= START OF LOAD BALANCING ============== 22734.8 LDB: Largest compute 5842 load 0.024072 is 20.2% of average load 0.119136 LDB: Average compute 0.001331 is 1.1% of average load 0.119136 LDB: TIME 22734.8 LOAD: AVG 0.119136 MAX 0.166032 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 22734.8 LOAD: AVG 0.119136 MAX 0.166032 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 22734.8 LOAD: AVG 0.119136 MAX 0.166032 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22734.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22734.8 PRESSURE: 8741000 -111.112 -141.915 -16.3834 -141.915 -182.596 190.512 -16.3848 190.511 -120.322 GPRESSURE: 8741000 -125.28 -106.246 -40.6344 -176.76 -93.9691 192.771 78.0094 122.241 -113.146 PRESSAVG: 8741000 12.2423 -5.56312 16.5185 -5.56311 17.5567 13.4037 16.5184 13.4037 -25.7596 GPRESSAVG: 8741000 12.3953 -5.55023 16.9974 -5.24173 17.6838 13.4792 16.4296 13.6055 -26.0032 TIMING: 8741000 CPU: 22733.1, 0.00263517/step Wall: 22733.1, 0.00263517/step, 0.921576 hours remaining, 209.871094 MB of memory in use. ENERGY: 8741000 618.1447 1772.2377 1743.0023 95.4089 -212354.6779 18004.0746 0.0000 0.0000 34509.9124 -155611.8973 299.2879 -190121.8097 -155522.2177 299.7790 -138.0101 -110.7981 561074.3749 1.3465 1.3586 PRESSURE: 8742000 -99.7068 100.579 -12.3517 100.579 -88.5124 28.5672 -12.3523 28.5663 -172.901 GPRESSURE: 8742000 -95.6037 89.0861 -46.2674 29.6832 -38.5255 42.4983 18.0996 -69.5775 -136.407 PRESSAVG: 8742000 0.781566 29.9668 17.8557 29.9668 -8.22336 -12.0937 17.8557 -12.0937 3.91554 GPRESSAVG: 8742000 0.792844 29.7545 17.2548 29.4768 -8.5617 -11.8483 18.3284 -13.009 4.22858 TIMING: 8742000 CPU: 22735.6, 0.00256752/step Wall: 22735.6, 0.00256752/step, 0.897205 hours remaining, 210.074219 MB of memory in use. ENERGY: 8742000 599.0956 1825.2764 1735.0600 107.8661 -212429.0808 18131.4718 0.0000 0.0000 34577.3713 -155452.9397 299.8729 -190030.3110 -155357.9762 298.9291 -120.3734 -90.1786 563032.4741 -1.1754 -1.1801 PRESSURE: 8743000 -20.0712 45.8912 -110.048 45.8922 139.739 -110.509 -110.049 -110.508 -101.831 GPRESSURE: 8743000 74.4819 81.6426 -88.3566 -32.0136 149.016 -121.744 -148.356 -65.0731 -108.616 PRESSAVG: 8743000 -8.38027 -2.45132 -44.9352 -2.45128 4.99529 1.19367 -44.9352 1.19371 8.68752 GPRESSAVG: 8743000 -8.36154 -2.3109 -44.7106 -2.12798 5.17264 0.71589 -45.1947 1.96871 8.51342 TIMING: 8743000 CPU: 22738.2, 0.00256545/step Wall: 22738.2, 0.00256545/step, 0.895771 hours remaining, 210.074219 MB of memory in use. ENERGY: 8743000 647.1486 1747.8557 1754.0186 106.4288 -212488.6282 18296.3557 0.0000 0.0000 34286.0069 -155650.8139 297.3460 -189936.8208 -155560.0964 298.8192 5.9455 38.2940 561278.0163 1.7675 1.7748 PRESSURE: 8744000 -115.45 -74.1815 -30.6066 -74.1815 -17.7096 8.46391 -30.6067 8.46482 -196.567 GPRESSURE: 8744000 -115.793 -119.932 -21.4183 -112.942 56.1887 -34.004 -50.1054 73.8432 -187.688 PRESSAVG: 8744000 -6.7456 -26.2665 -16.7919 -26.2665 17.2934 5.75508 -16.7919 5.75513 -5.4441 GPRESSAVG: 8744000 -6.63585 -26.2645 -16.5067 -26.5474 17.3118 5.80284 -16.8686 5.94874 -5.39767 TIMING: 8744000 CPU: 22740.7, 0.00256384/step Wall: 22740.7, 0.00256384/step, 0.894494 hours remaining, 210.074219 MB of memory in use. ENERGY: 8744000 584.7220 1714.9612 1770.2312 100.7320 -212121.0058 18145.6544 0.0000 0.0000 34333.3287 -155471.3764 297.7564 -189804.7051 -155373.7188 298.8268 -109.9085 -82.4308 562738.7735 1.7012 1.7594 LDB: ============= START OF LOAD BALANCING ============== 22744.8 LDB: ============== END OF LOAD BALANCING =============== 22744.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22744.8 LDB: ============= START OF LOAD BALANCING ============== 22745 LDB: Largest compute 5840 load 0.024414 is 20.5% of average load 0.119145 LDB: Average compute 0.001333 is 1.1% of average load 0.119145 LDB: TIME 22745 LOAD: AVG 0.119145 MAX 0.163954 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 22745 LOAD: AVG 0.119145 MAX 0.163954 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.59 MB LDB: TIME 22745 LOAD: AVG 0.119145 MAX 0.163954 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22745 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22745.1 PRESSURE: 8745000 -72.727 -149.662 105.5 -149.663 -33.658 -30.3047 105.5 -30.3036 -167.005 GPRESSURE: 8745000 -58.8579 -97.3601 78.924 -143.289 -16.3129 -33.4124 81.9727 18.7569 -98.1209 PRESSAVG: 8745000 -21.1886 -13.6358 -5.12357 -13.6358 29.604 38.5102 -5.1236 38.5102 -4.47013 GPRESSAVG: 8745000 -21.4514 -13.1128 -5.31056 -13.769 29.729 38.5533 -5.40799 38.3431 -4.5753 TIMING: 8745000 CPU: 22743.3, 0.00258392/step Wall: 22743.3, 0.00258392/step, 0.900783 hours remaining, 213.605469 MB of memory in use. ENERGY: 8745000 610.1771 1727.1840 1747.8334 99.5842 -212565.5480 18280.7287 0.0000 0.0000 34552.1891 -155547.8515 299.6545 -190100.0406 -155452.2711 298.1246 -91.1299 -57.7639 561499.2757 1.3151 1.2341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8745000 WRITING COORDINATES TO DCD FILE MD.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 238.233 -82.0597 -11.1959 -82.0604 7.96237 -221.206 -11.1954 -221.206 231.486 GPRESSURE: 8746000 216.533 -5.30289 6.61657 -116.675 56.2171 -296.42 15.7427 -191.384 284.725 PRESSAVG: 8746000 18.5089 -8.38133 -0.0486708 -8.38136 -9.33365 3.56994 -0.0486393 3.56993 -10.9996 GPRESSAVG: 8746000 18.6978 -8.858 -0.308463 -8.85148 -9.41556 3.2077 0.0317115 3.95092 -10.9588 TIMING: 8746000 CPU: 22745.9, 0.00260255/step Wall: 22745.9, 0.00260255/step, 0.906555 hours remaining, 213.808594 MB of memory in use. ENERGY: 8746000 591.7831 1782.9848 1748.6354 98.7903 -212790.8554 18492.5894 0.0000 0.0000 34705.5768 -155370.4956 300.9848 -190076.0724 -155277.4789 298.6001 159.2272 185.8249 559759.5730 -0.6081 -0.5588 PRESSURE: 8747000 115.355 -177.563 10.5852 -177.563 32.4678 50.1671 10.5855 50.168 44.141 GPRESSURE: 8747000 116.453 -178.657 0.283414 -247.166 114.844 46.9266 -10.6223 57.2995 69.1054 PRESSAVG: 8747000 -2.94074 -25.35 0.11836 -25.35 37.8307 -16.5876 0.118365 -16.5876 -10.773 GPRESSAVG: 8747000 -2.93121 -25.3607 0.344067 -24.8107 37.8176 -15.9512 0.30787 -17.0798 -10.6852 TIMING: 8747000 CPU: 22748.5, 0.00256644/step Wall: 22748.5, 0.00256644/step, 0.893264 hours remaining, 213.808594 MB of memory in use. ENERGY: 8747000 596.8430 1805.9643 1763.5722 96.6756 -212837.4732 18435.6627 0.0000 0.0000 34528.0156 -155610.7398 299.4449 -190138.7554 -155520.3272 299.1269 63.9878 100.1343 560046.6912 8.0390 8.0671 PRESSURE: 8748000 -156.576 118.895 -36.8577 118.895 77.5978 -29.4353 -36.8582 -29.4362 106.428 GPRESSURE: 8748000 -101.334 109.994 -10.7672 180.595 110.539 -3.25673 -40.7915 34.0872 119.304 PRESSAVG: 8748000 -17.9285 17.8637 -10.5753 17.8636 9.24842 -22.3318 -10.5753 -22.3317 26.9632 GPRESSAVG: 8748000 -17.9665 17.7835 -10.6952 17.9343 9.29195 -22.786 -10.6041 -22.4664 26.9531 TIMING: 8748000 CPU: 22751.1, 0.00256548/step Wall: 22751.1, 0.00256548/step, 0.892216 hours remaining, 213.808594 MB of memory in use. ENERGY: 8748000 601.7937 1734.0912 1737.2993 94.4923 -212304.1931 18358.7470 0.0000 0.0000 34245.7620 -155532.0076 296.9970 -189777.7696 -155444.3555 298.4161 9.1499 42.8364 562063.1431 6.0944 6.0928 LDB: ============= START OF LOAD BALANCING ============== 22755.1 LDB: ============== END OF LOAD BALANCING =============== 22755.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22755.1 LDB: ============= START OF LOAD BALANCING ============== 22755.4 LDB: Largest compute 5840 load 0.023940 is 20.1% of average load 0.119202 LDB: Average compute 0.001339 is 1.1% of average load 0.119202 LDB: TIME 22755.4 LOAD: AVG 0.119202 MAX 0.164519 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 22755.4 LOAD: AVG 0.119202 MAX 0.164519 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 22755.4 LOAD: AVG 0.119202 MAX 0.164519 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22755.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22755.4 PRESSURE: 8749000 -318.225 101.872 -147.544 101.872 -72.6543 -33.4659 -147.545 -33.4672 -33.9163 GPRESSURE: 8749000 -246.702 112.324 -205.666 -18.557 -78.4591 -27.8318 -119.371 60.2389 8.31522 PRESSAVG: 8749000 -13.6683 8.93319 -2.56592 8.93316 5.0186 1.70409 -2.56594 1.70406 16.5615 GPRESSAVG: 8749000 -13.484 9.41742 -2.35361 8.18274 5.01428 1.77963 -2.40584 1.45883 16.3862 TIMING: 8749000 CPU: 22753.6, 0.00257994/step Wall: 22753.6, 0.00257994/step, 0.896529 hours remaining, 211.488281 MB of memory in use. ENERGY: 8749000 625.9454 1715.8137 1749.0387 106.7729 -212426.0378 18160.5315 0.0000 0.0000 34554.4127 -155513.5228 299.6738 -190067.9355 -155414.8660 298.7100 -141.5986 -105.6154 560729.6643 2.6373 2.6388 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8750000 WRITING COORDINATES TO RESTART FILE AT STEP 8750000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8750000 -18.9796 -13.2796 -11.1404 -13.2793 115.027 -62.7778 -11.1401 -62.7775 -115.096 GPRESSURE: 8750000 20.7343 84.8319 -35.7448 -8.89231 138.851 -94.9615 -46.6404 -83.6847 -86.4575 PRESSAVG: 8750000 -15.0682 1.4992 23.8856 1.49922 -5.2734 2.19368 23.8857 2.1936 21.2503 GPRESSAVG: 8750000 -14.9841 1.2669 24.1239 1.91317 -5.31489 1.72379 23.9861 3.05809 21.2634 TIMING: 8750000 CPU: 22757.5, 0.0038098/step Wall: 22757.5, 0.0038098/step, 1.32285 hours remaining, 211.691406 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: 8750000 608.0496 1772.8847 1736.2240 97.7327 -212337.9670 18271.8055 0.0000 0.0000 34507.3679 -155343.9026 299.2658 -189851.2705 -155250.8284 299.0668 -6.3497 24.3760 562237.6826 0.3029 0.3215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8750000 WRITING VELOCITIES TO RESTART FILE AT STEP 8750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8751000 -87.8707 -31.0004 5.98154 -31.0006 -32.4598 -105.343 5.97951 -105.344 -164.921 GPRESSURE: 8751000 -98.1624 -8.85529 -35.0872 -54.0073 41.9423 -113.734 -66.8244 -161.063 -128.01 PRESSAVG: 8751000 -18.9889 -7.81132 6.5235 -7.81131 31.6903 -12.4619 6.5235 -12.462 7.60951 GPRESSAVG: 8751000 -19.3234 -8.04288 7.01877 -7.88667 31.5332 -12.217 6.14671 -12.0993 7.96658 TIMING: 8751000 CPU: 22760, 0.00257677/step Wall: 22760, 0.00257677/step, 0.893995 hours remaining, 211.691406 MB of memory in use. ENERGY: 8751000 594.8679 1792.6266 1739.6468 123.9340 -211905.3670 18066.8438 0.0000 0.0000 34405.1331 -155182.3149 298.3792 -189587.4480 -155093.8332 299.2190 -95.0840 -61.4100 562508.9827 6.7703 6.7255 PRESSURE: 8752000 202.434 79.6838 103.161 79.6837 84.9441 -72.9224 103.161 -72.9246 -141.218 GPRESSURE: 8752000 227.963 117.139 124.604 68.0747 138.327 -62.5392 122.167 25.556 -121.017 PRESSAVG: 8752000 -15.0652 1.15769 -29.9596 1.15772 -6.54123 18.4609 -29.9596 18.4609 10.7355 GPRESSAVG: 8752000 -14.9446 1.26339 -30.6995 1.13516 -6.55943 18.78 -29.5611 17.8268 10.8043 TIMING: 8752000 CPU: 22762.6, 0.00257102/step Wall: 22762.6, 0.00257102/step, 0.891286 hours remaining, 211.691406 MB of memory in use. ENERGY: 8752000 597.8808 1731.9271 1748.1712 95.3263 -212275.5438 18386.8660 0.0000 0.0000 34426.5569 -155288.8157 298.5650 -189715.3725 -155196.7778 299.5602 48.7201 81.7578 562284.1008 -3.6237 -3.5666 LDB: ============= START OF LOAD BALANCING ============== 22766.6 LDB: ============== END OF LOAD BALANCING =============== 22766.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22766.6 LDB: ============= START OF LOAD BALANCING ============== 22766.9 LDB: Largest compute 5841 load 0.024710 is 20.7% of average load 0.119130 LDB: Average compute 0.001334 is 1.1% of average load 0.119130 LDB: TIME 22766.9 LOAD: AVG 0.11913 MAX 0.167819 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 22766.9 LOAD: AVG 0.11913 MAX 0.167819 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 22766.9 LOAD: AVG 0.11913 MAX 0.167819 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 22766.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22766.9 PRESSURE: 8753000 -31.0663 -52.5531 -74.9582 -52.5526 -198.335 68.2584 -74.9581 68.258 -229.241 GPRESSURE: 8753000 -30.4405 -10.781 -151.181 -36.7 -202.381 68.2261 29.2807 80.5917 -115.639 PRESSAVG: 8753000 16.7142 -11.5898 20.8352 -11.5898 20.5498 0.210191 20.8352 0.210162 -28.1248 GPRESSAVG: 8753000 16.8426 -11.5065 20.924 -11.7429 20.5375 -0.0516919 20.2615 0.779216 -28.2922 TIMING: 8753000 CPU: 22765.2, 0.00258664/step Wall: 22765.2, 0.00258664/step, 0.895983 hours remaining, 211.921875 MB of memory in use. ENERGY: 8753000 618.9909 1694.8752 1733.7931 119.6312 -211665.8566 17936.6602 0.0000 0.0000 34423.9266 -155137.9794 298.5421 -189561.9061 -155040.1257 299.6118 -152.8808 -116.1535 561685.7482 3.0464 3.0293 PRESSURE: 8754000 317.118 -47.9896 -88.041 -47.9897 145.939 45.8642 -88.0407 45.8645 -104.479 GPRESSURE: 8754000 394.626 -53.2967 -98.7834 6.47218 121.012 10.1037 16.439 -21.1318 -54.4446 PRESSAVG: 8754000 23.7091 20.9306 3.57045 20.9306 15.0517 1.36571 3.57046 1.36571 -49.2274 GPRESSAVG: 8754000 23.6199 20.7242 3.54943 20.901 15.0463 1.40486 4.39756 0.691852 -49.2416 TIMING: 8754000 CPU: 22767.8, 0.00256684/step Wall: 22767.8, 0.00256684/step, 0.888413 hours remaining, 211.992188 MB of memory in use. ENERGY: 8754000 605.5264 1764.2081 1730.2543 117.2051 -212419.2145 18491.5837 0.0000 0.0000 34361.2644 -155349.1725 297.9987 -189710.4369 -155259.1018 299.4880 119.5257 153.7311 561924.3297 -3.4889 -3.5251 PRESSURE: 8755000 289.659 -74.5246 14.213 -74.5252 123.048 93.9916 14.2135 93.9923 -39.077 GPRESSURE: 8755000 268.654 -73.85 52.4929 -22.7768 207.831 58.9021 69.1308 131.855 9.18247 PRESSAVG: 8755000 -0.150348 15.2 31.1063 15.2 9.61018 21.7736 31.1063 21.7737 -3.8822 GPRESSAVG: 8755000 -0.300858 15.385 31.1361 15.3404 9.50528 21.7996 30.6273 22.1068 -3.6363 TIMING: 8755000 CPU: 22770.3, 0.00256596/step Wall: 22770.3, 0.00256596/step, 0.887394 hours remaining, 211.992188 MB of memory in use. ENERGY: 8755000 585.9437 1713.5686 1736.1887 102.1507 -212245.5625 18279.8049 0.0000 0.0000 34621.1743 -155206.7316 300.2528 -189827.9059 -155107.8902 299.1152 124.5432 161.8891 559697.2291 1.8592 1.8560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8755000 WRITING COORDINATES TO DCD FILE MD.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 101.531 -50.4401 56.4588 -50.4397 108.081 126.657 56.4592 126.657 10.4231 GPRESSURE: 8756000 165.105 -35.3393 29.7865 -63.5007 136.395 135.436 54.1804 91.1962 20.3376 PRESSAVG: 8756000 1.18577 4.42173 6.56886 4.42169 -7.99853 18.243 6.56884 18.243 0.513914 GPRESSAVG: 8756000 1.35103 4.20987 6.5174 3.9484 -8.01573 18.215 7.03121 18.3234 0.235462 TIMING: 8756000 CPU: 22773, 0.00265624/step Wall: 22773, 0.00265624/step, 0.91788 hours remaining, 211.992188 MB of memory in use. ENERGY: 8756000 620.6635 1814.2633 1728.9541 116.9816 -212227.3977 18254.0727 0.0000 0.0000 34488.1650 -155204.2975 299.0993 -189692.4626 -155119.9960 300.0008 73.3448 107.2793 561420.7760 -2.0996 -2.1431 LDB: ============= START OF LOAD BALANCING ============== 22777 LDB: ============== END OF LOAD BALANCING =============== 22777 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22777 LDB: ============= START OF LOAD BALANCING ============== 22777.3 LDB: Largest compute 5842 load 0.024420 is 20.5% of average load 0.119226 LDB: Average compute 0.001338 is 1.1% of average load 0.119226 LDB: TIME 22777.3 LOAD: AVG 0.119226 MAX 0.168204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.93 MB LDB: TIME 22777.3 LOAD: AVG 0.119226 MAX 0.168204 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: TIME 22777.3 LOAD: AVG 0.119226 MAX 0.168204 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22777.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22777.3 PRESSURE: 8757000 31.594 -39.6282 0.307144 -39.6287 9.27725 30.4131 0.306946 30.413 -127.342 GPRESSURE: 8757000 121.655 -105.638 90.1697 -22.5551 12.043 40.4414 5.67028 77.94 -110.574 PRESSAVG: 8757000 27.4141 -32.7143 27.2904 -32.7143 -31.1698 4.79098 27.2904 4.79099 6.2897 GPRESSAVG: 8757000 27.7345 -32.7909 27.3952 -32.4374 -31.3743 4.70407 26.8074 4.86881 6.45693 TIMING: 8757000 CPU: 22775.6, 0.00259144/step Wall: 22775.6, 0.00259144/step, 0.894766 hours remaining, 210.445312 MB of memory in use. ENERGY: 8757000 574.4819 1762.1218 1760.0343 113.0412 -212106.9214 18097.1040 0.0000 0.0000 34537.7285 -155262.4096 299.5291 -189800.1381 -155160.9348 299.8338 -28.8237 7.7080 560491.7175 0.8447 0.9390 PRESSURE: 8758000 -49.4377 166.149 186.188 166.149 231.433 31.7679 186.187 31.7678 65.9808 GPRESSURE: 8758000 -69.407 135.75 176.803 120.668 313.939 105.974 172.439 71.1923 115.752 PRESSAVG: 8758000 31.1927 -24.7454 4.70845 -24.7454 -29.5424 15.8301 4.70842 15.8301 -5.42952 GPRESSAVG: 8758000 30.8159 -24.5951 4.53285 -24.6129 -29.3716 15.8206 5.17759 15.8034 -5.25178 TIMING: 8758000 CPU: 22778.1, 0.002566/step Wall: 22778.1, 0.002566/step, 0.885269 hours remaining, 210.648438 MB of memory in use. ENERGY: 8758000 581.9846 1834.7735 1728.3327 94.8310 -212340.0127 18402.0350 0.0000 0.0000 34605.3897 -155092.6663 300.1159 -189698.0560 -155005.8904 299.4936 82.6588 120.0947 562314.3563 -1.2597 -1.2692 PRESSURE: 8759000 -161.173 127.028 149.12 127.028 -60.7065 69.6566 149.12 69.6565 65.8503 GPRESSURE: 8759000 -140.207 55.1431 102.815 153.748 1.32903 64.0072 172.514 83.3542 86.4769 PRESSAVG: 8759000 -14.2272 6.2656 -21.9869 6.26561 19.7598 43.0444 -21.9869 43.0444 16.8384 GPRESSAVG: 8759000 -14.1841 6.19479 -21.721 5.94986 19.7597 43.4282 -22.14 42.9616 16.9692 TIMING: 8759000 CPU: 22780.7, 0.00256295/step Wall: 22780.7, 0.00256295/step, 0.883505 hours remaining, 210.648438 MB of memory in use. ENERGY: 8759000 582.2969 1797.5807 1742.7651 92.5301 -212111.0199 18134.5329 0.0000 0.0000 34569.0808 -155192.2332 299.8010 -189761.3141 -155101.7545 300.1224 -52.0096 -17.4671 562370.5662 7.4570 7.5149 WRITING VELOCITIES TO RESTART FILE AT STEP 8760000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8760000 WRITING COORDINATES TO RESTART FILE AT STEP 8760000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8760000 -85.0641 14.9344 161.615 14.9337 -223.315 -5.754 161.614 -5.75294 66.0165 GPRESSURE: 8760000 -60.2594 47.839 167.955 -25.7802 -192.233 3.37149 159.613 20.7685 113.473 PRESSAVG: 8760000 -0.226531 6.09388 24.5876 6.09388 -19.5256 21.8519 24.5876 21.8519 3.3726 GPRESSAVG: 8760000 -0.099956 5.75335 24.5865 6.34095 -19.5464 21.6902 24.4626 21.7914 3.44812 TIMING: 8760000 CPU: 22783.3, 0.0025973/step Wall: 22783.3, 0.0025973/step, 0.894626 hours remaining, 210.773438 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: 8760000 605.6091 1801.4995 1748.6199 102.9303 -212388.2793 18060.4856 0.0000 0.0000 34513.3834 -155555.7515 299.3180 -190069.1349 -155456.1721 299.1308 -80.7874 -46.3396 560902.9594 -5.4598 -5.3994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8760000 LDB: ============= START OF LOAD BALANCING ============== 22787.3 LDB: ============== END OF LOAD BALANCING =============== 22787.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22787.3 LDB: ============= START OF LOAD BALANCING ============== 22787.6 LDB: Largest compute 5842 load 0.025099 is 21.1% of average load 0.119193 LDB: Average compute 0.001340 is 1.1% of average load 0.119193 LDB: TIME 22787.6 LOAD: AVG 0.119193 MAX 0.167491 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.48 MB LDB: TIME 22787.6 LOAD: AVG 0.119193 MAX 0.167491 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 22787.6 LOAD: AVG 0.119193 MAX 0.167491 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22787.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22787.6 PRESSURE: 8761000 -13.8199 79.0032 52.1975 79.0028 26.6162 67.4499 52.1977 67.4495 4.25793 GPRESSURE: 8761000 40.9391 -32.6885 103.287 63.5831 51.9682 -98.4756 -12.8139 162.897 28.4485 PRESSAVG: 8761000 25.0607 7.07302 36.6096 7.073 -57.7963 -6.9831 36.6095 -6.98309 31.8862 GPRESSAVG: 8761000 25.1309 7.32729 36.3926 7.18541 -57.7861 -7.13957 36.9504 -7.00652 31.6892 TIMING: 8761000 CPU: 22785.9, 0.00258779/step Wall: 22785.9, 0.00258779/step, 0.89063 hours remaining, 210.582031 MB of memory in use. ENERGY: 8761000 574.3599 1779.3279 1725.5853 100.9133 -212614.0135 18277.9428 0.0000 0.0000 34421.7527 -155734.1317 298.5233 -190155.8845 -155641.4401 298.3200 5.6847 40.4520 562182.1196 -0.2831 -0.3220 PRESSURE: 8762000 -288.314 127.019 -93.9713 127.02 132.723 -31.144 -93.9716 -31.1438 124.646 GPRESSURE: 8762000 -212.264 170.563 -54.9631 123.776 62.5824 -38.8241 -144.558 -73.8319 206.018 PRESSAVG: 8762000 1.71599 -2.65096 -17.1575 -2.65094 -3.4117 -3.29801 -17.1575 -3.29799 11.6381 GPRESSAVG: 8762000 1.494 -2.67569 -17.0166 -2.33994 -3.08057 -2.90128 -17.109 -3.15434 11.4881 TIMING: 8762000 CPU: 22788.5, 0.00257246/step Wall: 22788.5, 0.00257246/step, 0.884641 hours remaining, 210.582031 MB of memory in use. ENERGY: 8762000 580.2040 1811.2010 1727.1053 111.6046 -212586.6020 18341.3174 0.0000 0.0000 34611.2933 -155403.8763 300.1671 -190015.1696 -155315.1040 299.0570 -10.3148 18.7788 560878.7528 3.3141 3.3005 PRESSURE: 8763000 -93.4316 -80.4199 -156.15 -80.4194 37.4107 -154.204 -156.15 -154.205 -170.607 GPRESSURE: 8763000 4.34312 -12.9242 -278.662 -88.4842 103.756 -138.03 -79.8201 -156.6 -237.99 PRESSAVG: 8763000 16.861 -20.3654 0.664279 -20.3654 -7.9804 -15.2681 0.664261 -15.2681 -10.8596 GPRESSAVG: 8763000 17.0112 -20.4498 0.644157 -20.46 -8.27859 -15.5255 0.591804 -15.1575 -10.7189 TIMING: 8763000 CPU: 22791, 0.0025653/step Wall: 22791, 0.0025653/step, 0.881465 hours remaining, 210.582031 MB of memory in use. ENERGY: 8763000 621.9823 1762.8195 1737.0479 101.3368 -212131.2993 18193.2067 0.0000 0.0000 34439.7447 -155275.1615 298.6793 -189714.9062 -155184.5264 299.4273 -75.5425 -43.2968 562204.1964 -0.6597 -0.6621 PRESSURE: 8764000 -19.7506 -39.7709 -56.1205 -39.7711 161.073 121.319 -56.1205 121.319 6.91111 GPRESSURE: 8764000 45.2456 -45.6038 -84.5107 -50.5273 187.989 123.379 -121.865 142.792 9.58316 PRESSAVG: 8764000 40.2449 -0.610745 8.92398 -0.610751 -5.00095 -49.2071 8.92399 -49.2071 -27.8776 GPRESSAVG: 8764000 40.1374 -0.232175 9.09462 -1.06742 -4.78808 -48.9339 9.18765 -48.7572 -27.8482 TIMING: 8764000 CPU: 22793.6, 0.00257287/step Wall: 22793.6, 0.00257287/step, 0.883351 hours remaining, 210.582031 MB of memory in use. ENERGY: 8764000 583.1176 1818.1439 1725.4155 95.5207 -211931.6073 18283.6371 0.0000 0.0000 34470.5195 -154955.2530 298.9462 -189425.7724 -154862.2897 299.9098 49.4111 80.9394 563148.8006 2.4555 2.5004 LDB: ============= START OF LOAD BALANCING ============== 22797.6 LDB: ============== END OF LOAD BALANCING =============== 22797.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22797.6 LDB: ============= START OF LOAD BALANCING ============== 22797.9 LDB: Largest compute 5842 load 0.024257 is 20.4% of average load 0.119166 LDB: Average compute 0.001334 is 1.1% of average load 0.119166 LDB: TIME 22797.9 LOAD: AVG 0.119166 MAX 0.169408 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 22797.9 LOAD: AVG 0.119166 MAX 0.169408 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 22797.9 LOAD: AVG 0.119166 MAX 0.169408 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22797.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22797.9 WRITING VELOCITIES TO RESTART FILE AT STEP 8765000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8765000 WRITING COORDINATES TO RESTART FILE AT STEP 8765000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8765000 -104.814 -61.3061 3.58012 -61.3063 -98.0968 9.41223 3.5801 9.41218 -48.516 GPRESSURE: 8765000 9.22121 -67.4659 65.1445 -33.4163 -89.5656 -24.9314 -25.7975 35.282 -82.7641 PRESSAVG: 8765000 -10.2781 5.54899 -0.770203 5.54901 -8.84986 -14.6671 -0.770182 -14.667 36.3772 GPRESSAVG: 8765000 -10.109 5.68214 -1.19888 5.6206 -9.12848 -14.9028 -0.523784 -14.4596 36.2541 TIMING: 8765000 CPU: 22796.2, 0.00259607/step Wall: 22796.2, 0.00259607/step, 0.890597 hours remaining, 212.261719 MB of memory in use. ENERGY: 8765000 572.8654 1789.0599 1738.1104 104.0141 -211727.3770 17965.4352 0.0000 0.0000 34434.5362 -155123.3558 298.6342 -189557.8920 -155027.2105 299.9527 -83.8091 -54.3695 562970.8272 5.7497 5.6722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8765000 PRESSURE: 8766000 6.75077 -6.37951 -99.3459 -6.37936 -354.388 -19.5117 -99.3454 -19.511 -27.4862 GPRESSURE: 8766000 -16.2977 -8.05521 -145.085 51.5356 -315.291 -23.5823 -70.5264 -71.9966 64.9249 PRESSAVG: 8766000 24.1169 -6.88707 -12.6555 -6.88704 -35.4999 -0.405135 -12.6555 -0.405085 7.5914 GPRESSAVG: 8766000 23.7376 -7.20663 -12.3983 -6.82001 -35.2971 -0.0465718 -13.0026 -0.647867 7.76579 TIMING: 8766000 CPU: 22798.8, 0.00257749/step Wall: 22798.8, 0.00257749/step, 0.883505 hours remaining, 212.261719 MB of memory in use. ENERGY: 8766000 575.0347 1804.7440 1749.8988 107.7953 -212030.0143 18046.8499 0.0000 0.0000 34471.8574 -155273.8343 298.9578 -189745.6917 -155184.1432 299.3983 -125.0411 -88.8881 562802.8006 -1.2639 -1.2646 PRESSURE: 8767000 -144.651 7.75155 111.582 7.75158 -73.8171 -20.8171 111.582 -20.8176 -11.8037 GPRESSURE: 8767000 -86.5555 -0.297561 185.109 39.8726 -44.6322 -63.2615 68.534 -40.7193 8.62743 PRESSAVG: 8767000 6.19551 -22.9151 13.122 -22.9151 -5.96434 -18.9171 13.122 -18.9171 0.720508 GPRESSAVG: 8767000 6.25134 -22.6297 13.1201 -22.797 -5.99636 -19.0794 13.0451 -18.9888 0.793131 TIMING: 8767000 CPU: 22801.3, 0.00257239/step Wall: 22801.3, 0.00257239/step, 0.881043 hours remaining, 212.261719 MB of memory in use. ENERGY: 8767000 643.6736 1755.8621 1736.4832 107.8821 -212269.3651 18092.9050 0.0000 0.0000 34582.1960 -155350.3632 299.9147 -189932.5592 -155259.3955 299.1011 -76.7573 -40.8534 560047.4755 0.3172 0.3494 PRESSURE: 8768000 -139.7 6.62833 -170.161 6.62684 -21.5848 -109.406 -170.162 -109.405 33.4274 GPRESSURE: 8768000 -116.861 -63.5858 -174.316 34.7709 21.4743 -96.6464 -102.038 -137.533 65.4688 PRESSAVG: 8768000 35.5098 -8.87632 -14.244 -8.87635 -35.1421 -17.5926 -14.244 -17.5925 7.41516 GPRESSAVG: 8768000 35.6062 -9.30455 -14.2018 -8.94454 -34.9586 -17.5685 -14.3891 -17.5149 7.57463 TIMING: 8768000 CPU: 22803.9, 0.00257629/step Wall: 22803.9, 0.00257629/step, 0.881663 hours remaining, 212.261719 MB of memory in use. ENERGY: 8768000 583.7488 1829.8755 1724.8722 109.7972 -212308.2201 18091.6831 0.0000 0.0000 34566.9411 -155401.3021 299.7824 -189968.2432 -155306.6988 298.9119 -42.6193 -9.9728 561482.2993 2.5943 2.7408 LDB: ============= START OF LOAD BALANCING ============== 22808 LDB: ============== END OF LOAD BALANCING =============== 22808 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22808 LDB: ============= START OF LOAD BALANCING ============== 22808.2 LDB: Largest compute 5842 load 0.024468 is 20.5% of average load 0.119270 LDB: Average compute 0.001338 is 1.1% of average load 0.119270 LDB: TIME 22808.2 LOAD: AVG 0.11927 MAX 0.169318 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 22808.2 LOAD: AVG 0.11927 MAX 0.169318 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 22808.2 LOAD: AVG 0.11927 MAX 0.169318 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22808.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22808.2 PRESSURE: 8769000 -4.27845 35.6478 103.617 35.6488 108.657 -173.729 103.618 -173.728 -19.4134 GPRESSURE: 8769000 28.2547 -22.8019 27.3392 74.5595 150.804 -196.339 157.295 -136.869 2.33819 PRESSAVG: 8769000 11.1845 4.66542 1.61106 4.66547 10.249 12.3965 1.61109 12.3965 -22.1646 GPRESSAVG: 8769000 11.3759 4.42931 1.91682 4.71229 10.3182 12.1193 1.94382 12.4061 -22.3767 TIMING: 8769000 CPU: 22806.5, 0.00258993/step Wall: 22806.5, 0.00258993/step, 0.885612 hours remaining, 213.156250 MB of memory in use. ENERGY: 8769000 619.1663 1764.2589 1714.9521 93.7348 -212545.1773 18445.3573 0.0000 0.0000 34702.8272 -155204.8806 300.9609 -189907.7079 -155112.7336 299.3397 28.3219 60.4655 562343.3638 -0.2437 -0.2275 PRESSURE: 8770000 -64.7675 -11.4771 -109.956 -11.4767 -254.018 27.3414 -109.956 27.3412 -196.927 GPRESSURE: 8770000 22.5901 0.773135 -71.9291 0.863323 -280.584 24.737 -53.2238 9.41658 -159.424 PRESSAVG: 8770000 -16.0462 -27.4435 -1.11566 -27.4435 4.83636 19.7988 -1.1157 19.7988 15.0038 GPRESSAVG: 8770000 -15.8793 -27.4323 -1.13881 -27.3318 4.88811 19.9973 -1.52357 19.7526 14.779 TIMING: 8770000 CPU: 22809.1, 0.00258566/step Wall: 22809.1, 0.00258566/step, 0.883433 hours remaining, 213.359375 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: 8770000 615.1850 1735.7643 1757.5688 97.7352 -211717.0295 17909.3655 0.0000 0.0000 34321.7787 -155279.6319 297.6563 -189601.4106 -155184.0267 299.3255 -171.9043 -139.1393 563755.1871 1.2647 1.2626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8770000 WRITING COORDINATES TO DCD FILE MD.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: 8771000 189.333 -86.9283 41.2082 -86.9284 -256.745 15.218 41.2068 15.2188 29.7581 GPRESSURE: 8771000 208.814 -60.82 74.2377 -113.448 -249.086 1.80358 14.2528 -59.0959 105.66 PRESSAVG: 8771000 6.03867 -24.4244 -10.7659 -24.4244 -4.08966 11.6996 -10.766 11.6996 3.07434 GPRESSAVG: 8771000 5.72697 -24.8087 -10.9401 -24.4139 -3.80721 11.919 -10.5612 11.6016 3.51406 TIMING: 8771000 CPU: 22811.9, 0.00276087/step Wall: 22811.9, 0.00276087/step, 0.942531 hours remaining, 213.359375 MB of memory in use. ENERGY: 8771000 624.0825 1799.6597 1737.3405 109.9556 -211938.2700 18247.8714 0.0000 0.0000 34435.7772 -154983.5831 298.6449 -189419.3603 -154893.0796 299.6089 -12.5514 21.7959 561940.3336 1.6745 1.8113 PRESSURE: 8772000 32.3028 -65.3063 -31.181 -65.3068 -24.9507 5.00673 -31.1802 5.00634 121.696 GPRESSURE: 8772000 64.1732 16.2451 -37.7823 -80.5403 -20.2327 68.0363 -111.524 -46.7148 182.077 PRESSAVG: 8772000 2.77082 32.9208 35.7159 32.9208 12.2811 36.7556 35.7159 36.7556 10.4914 GPRESSAVG: 8772000 2.91176 33.6459 36.0217 32.8483 12.1431 36.5566 35.5959 36.2255 10.6778 TIMING: 8772000 CPU: 22814.4, 0.00257045/step Wall: 22814.4, 0.00257045/step, 0.876809 hours remaining, 213.359375 MB of memory in use. ENERGY: 8772000 641.5037 1806.8970 1737.4916 96.0418 -212792.2140 18478.1196 0.0000 0.0000 34442.8178 -155589.3425 298.7060 -190032.1603 -155494.6810 299.1048 43.0161 75.3393 561844.8199 8.5145 8.5776 LDB: ============= START OF LOAD BALANCING ============== 22818.5 LDB: ============== END OF LOAD BALANCING =============== 22818.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22818.5 LDB: ============= START OF LOAD BALANCING ============== 22818.7 LDB: Largest compute 5841 load 0.024501 is 20.5% of average load 0.119242 LDB: Average compute 0.001338 is 1.1% of average load 0.119242 LDB: TIME 22818.7 LOAD: AVG 0.119242 MAX 0.167804 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.738 MB LDB: TIME 22818.7 LOAD: AVG 0.119242 MAX 0.167804 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.742 MB LDB: TIME 22818.7 LOAD: AVG 0.119242 MAX 0.167804 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.742 MB LDB: ============== END OF LOAD BALANCING =============== 22818.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22818.7 PRESSURE: 8773000 30.0379 28.0108 247.865 28.0106 -331.286 40.2382 247.863 40.2384 -260.214 GPRESSURE: 8773000 21.062 49.5736 251.602 17.8184 -232.407 -5.80698 216.533 -20.7274 -255.761 PRESSAVG: 8773000 -27.2521 6.13363 10.9053 6.13362 25.0886 -1.45428 10.9053 -1.45428 19.1409 GPRESSAVG: 8773000 -27.1918 5.85219 10.4587 6.21761 25.4236 -1.57462 11.1499 -1.04671 18.9565 TIMING: 8773000 CPU: 22817, 0.00257457/step Wall: 22817, 0.00257457/step, 0.877498 hours remaining, 211.808594 MB of memory in use. ENERGY: 8773000 637.9329 1827.5703 1753.8430 109.8899 -212794.6289 18137.3166 0.0000 0.0000 34458.5947 -155869.4814 298.8428 -190328.0761 -155765.7245 298.1933 -187.1538 -155.7022 559651.6625 5.6591 5.7294 PRESSURE: 8774000 -155.596 -20.524 36.3205 -20.5238 -1.68476 -2.98847 36.3214 -2.98675 -31.2222 GPRESSURE: 8774000 -127.078 17.9281 55.6681 -1.90104 46.8686 43.8431 -38.09 25.9129 -0.682393 PRESSAVG: 8774000 -33.5755 18.5982 -5.80261 18.5982 22.286 -29.4658 -5.80261 -29.4658 -24.2556 GPRESSAVG: 8774000 -33.5559 18.8743 -5.13057 18.9324 22.1473 -29.3635 -6.25299 -29.7183 -24.1691 TIMING: 8774000 CPU: 22819.6, 0.0025709/step Wall: 22819.6, 0.0025709/step, 0.875533 hours remaining, 211.808594 MB of memory in use. ENERGY: 8774000 646.3412 1764.0785 1740.9935 90.9415 -212698.5500 18085.5629 0.0000 0.0000 34336.2322 -156034.4002 297.7816 -190370.6324 -155946.9934 298.0820 -62.8343 -26.9638 558556.7763 -11.8484 -11.8593 PRESSURE: 8775000 107.669 87.5343 -41.621 87.534 19.4874 23.4038 -41.6216 23.4033 -274.374 GPRESSURE: 8775000 145.796 152.612 -55.1044 81.9624 76.3655 -38.9069 -96.0737 113.706 -260.929 PRESSAVG: 8775000 31.0535 26.7642 -9.98706 26.7643 1.41941 18.0957 -9.98708 18.0957 -5.22991 GPRESSAVG: 8775000 31.0533 26.6857 -9.96426 26.1585 1.51683 18.1876 -10.0284 18.2452 -5.26571 TIMING: 8775000 CPU: 22822.1, 0.00257447/step Wall: 22822.1, 0.00257447/step, 0.876034 hours remaining, 211.808594 MB of memory in use. ENERGY: 8775000 611.0566 1774.4266 1715.9734 99.2145 -212711.9520 18288.5544 0.0000 0.0000 34348.1411 -155874.5855 297.8849 -190222.7266 -155784.2781 298.2383 -49.0724 -12.9225 559033.0264 9.0810 9.1015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8775000 WRITING COORDINATES TO DCD FILE MD.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 -75.9295 133.995 -132.491 133.995 -17.8915 51.8529 -132.491 51.8534 -32.5662 GPRESSURE: 8776000 -43.9006 119.569 -44.2487 125.188 34.0607 47.5868 -206.186 93.4562 -12.7035 PRESSAVG: 8776000 6.43922 -3.50092 25.798 -3.50092 -24.3113 -8.50203 25.798 -8.50206 17.0605 GPRESSAVG: 8776000 6.39947 -3.13683 25.9803 -3.95952 -24.3023 -8.4217 25.9501 -8.37816 17.1095 TIMING: 8776000 CPU: 22824.7, 0.00260156/step Wall: 22824.7, 0.00260156/step, 0.884531 hours remaining, 211.808594 MB of memory in use. ENERGY: 8776000 607.1845 1766.6470 1732.0762 105.2010 -212235.5792 18139.7298 0.0000 0.0000 34572.8804 -155311.8603 299.8339 -189884.7407 -155223.8284 298.7117 -42.1291 -7.5145 559976.4176 -0.2705 -0.2645 LDB: ============= START OF LOAD BALANCING ============== 22828.8 LDB: ============== END OF LOAD BALANCING =============== 22828.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22828.8 LDB: ============= START OF LOAD BALANCING ============== 22829 LDB: Largest compute 5842 load 0.023876 is 20.0% of average load 0.119185 LDB: Average compute 0.001337 is 1.1% of average load 0.119185 LDB: TIME 22829 LOAD: AVG 0.119185 MAX 0.167901 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 22829 LOAD: AVG 0.119185 MAX 0.167901 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 22829 LOAD: AVG 0.119185 MAX 0.167901 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22829 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22829.1 PRESSURE: 8777000 -225.352 -13.9829 -169.467 -13.9835 -189.61 -42.6589 -169.467 -42.6604 -126.274 GPRESSURE: 8777000 -206.034 -1.03903 -103.807 64.3976 -130.016 -10.5311 -123.602 -78.0905 -99.8238 PRESSAVG: 8777000 26.4557 -28.0629 -0.0926635 -28.063 -4.80643 3.94023 -0.0926548 3.94024 -18.5507 GPRESSAVG: 8777000 26.6418 -28.4883 -0.358795 -27.4893 -4.98539 3.96987 -0.295794 3.90615 -18.6731 TIMING: 8777000 CPU: 22827.3, 0.0025749/step Wall: 22827.3, 0.0025749/step, 0.874752 hours remaining, 211.355469 MB of memory in use. ENERGY: 8777000 628.3569 1750.5419 1744.4103 99.5724 -211982.6680 17959.6710 0.0000 0.0000 34477.9601 -155322.1554 299.0108 -189800.1155 -155226.0187 299.3054 -180.4119 -145.2913 562317.2545 1.0328 0.9944 PRESSURE: 8778000 74.3553 -75.0389 219.957 -75.038 84.718 88.197 219.957 88.1965 7.29287 GPRESSURE: 8778000 61.8633 -54.9329 225.485 -72.4166 137.3 79.1364 97.8521 119.533 59.5659 PRESSAVG: 8778000 7.86878 -4.7384 7.84237 -4.7384 -42.6986 19.6629 7.84234 19.663 12.5135 GPRESSAVG: 8778000 7.92606 -4.72597 7.47949 -4.77801 -42.7681 19.6779 8.17077 19.7335 12.6271 TIMING: 8778000 CPU: 22829.9, 0.00256495/step Wall: 22829.9, 0.00256495/step, 0.870658 hours remaining, 211.425781 MB of memory in use. ENERGY: 8778000 548.2794 1779.0239 1732.2825 95.7471 -212190.4860 18318.7518 0.0000 0.0000 34732.9972 -154983.4042 301.2226 -189716.4013 -154890.7118 299.7650 55.4554 86.2432 562718.3713 -7.4388 -7.4050 PRESSURE: 8779000 -142.774 -172.717 84.3098 -172.718 -277.458 31.6755 84.3094 31.6752 150.262 GPRESSURE: 8779000 -160.704 -78.2157 134.111 -133.208 -238.253 67.6353 41.8703 -49.248 219.446 PRESSAVG: 8779000 -13.1217 -31.9394 1.51501 -31.9395 8.70223 20.6128 1.51501 20.6128 -3.68697 GPRESSAVG: 8779000 -13.198 -31.2292 1.66738 -32.0807 8.75523 20.5183 1.14098 20.6923 -3.88024 TIMING: 8779000 CPU: 22832.5, 0.00256988/step Wall: 22832.5, 0.00256988/step, 0.871619 hours remaining, 211.425781 MB of memory in use. ENERGY: 8779000 591.3101 1756.6775 1731.9959 95.6300 -211850.1604 18058.0261 0.0000 0.0000 34560.3558 -155056.1650 299.7253 -189616.5208 -154958.4620 300.3812 -89.9899 -59.8371 564045.4093 -2.7022 -2.7743 PRESSURE: 8780000 43.1364 -62.0214 -0.884913 -62.0216 -2.95767 -110.585 -0.885218 -110.585 304.681 GPRESSURE: 8780000 114.708 -12.6151 17.5931 -77.0353 15.3246 -107.361 -61.5722 -124.127 313.247 PRESSAVG: 8780000 -11.9914 -0.744681 -15.2631 -0.744711 -2.21688 -10.6036 -15.2632 -10.6036 21.6137 GPRESSAVG: 8780000 -12.0035 -0.865353 -15.2903 -1.27168 -2.21673 -10.7418 -15.0417 -10.5446 21.8529 TIMING: 8780000 CPU: 22835, 0.00256827/step Wall: 22835, 0.00256827/step, 0.870358 hours remaining, 211.425781 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: 8780000 618.0060 1867.2311 1731.2894 101.4334 -212054.9463 18329.1286 0.0000 0.0000 34709.1691 -154698.6886 301.0159 -189407.8577 -154598.3737 300.4568 114.9533 147.7600 561315.0294 2.4685 2.5442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8780000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8780000 WRITING COORDINATES TO RESTART FILE AT STEP 8780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22839.1 LDB: ============== END OF LOAD BALANCING =============== 22839.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22839.1 LDB: ============= START OF LOAD BALANCING ============== 22839.3 LDB: Largest compute 5842 load 0.023522 is 19.7% of average load 0.119220 LDB: Average compute 0.001337 is 1.1% of average load 0.119220 LDB: TIME 22839.3 LOAD: AVG 0.11922 MAX 0.167197 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 22839.3 LOAD: AVG 0.11922 MAX 0.167197 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: TIME 22839.3 LOAD: AVG 0.11922 MAX 0.167197 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22839.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22839.4 PRESSURE: 8781000 -101.739 -149.137 136.589 -149.138 -204.828 147.338 136.589 147.339 57.5194 GPRESSURE: 8781000 -76.5062 -221.317 110.004 -181.189 -152.815 133.184 127.77 96.6808 85.2033 PRESSAVG: 8781000 -10.5606 -19.9831 35.0207 -19.9831 1.76923 6.49161 35.0207 6.49166 6.04399 GPRESSAVG: 8781000 -10.4291 -20.6689 35.2092 -19.6682 1.76308 6.20797 34.7123 6.47268 6.10086 TIMING: 8781000 CPU: 22837.6, 0.0025981/step Wall: 22837.6, 0.0025981/step, 0.879746 hours remaining, 210.183594 MB of memory in use. ENERGY: 8781000 587.6212 1803.3815 1735.1523 95.8972 -211806.9625 18002.4066 0.0000 0.0000 34655.6218 -154926.8818 300.5515 -189582.5037 -154829.8808 300.7343 -83.0158 -48.0394 562267.9046 -0.9158 -0.8551 PRESSURE: 8782000 -206.084 124.908 7.08143 124.907 -151.904 83.4028 7.08109 83.4029 -167.754 GPRESSURE: 8782000 -105.943 10.8799 10.0308 137.564 -131.719 58.7407 -59.1689 91.7695 -181.208 PRESSAVG: 8782000 -18.6354 -2.8044 -18.6629 -2.8044 -27.7121 -16.8948 -18.6629 -16.8948 46.082 GPRESSAVG: 8782000 -18.5519 -2.32834 -18.3733 -2.6513 -27.7386 -16.7253 -18.6972 -17.1057 46.079 TIMING: 8782000 CPU: 22840.2, 0.0025603/step Wall: 22840.2, 0.0025603/step, 0.866235 hours remaining, 210.382812 MB of memory in use. ENERGY: 8782000 601.5234 1812.1838 1742.9758 104.3870 -211481.5144 17754.1828 0.0000 0.0000 34606.0125 -154860.2491 300.1213 -189466.2617 -154763.0155 300.4129 -175.2475 -139.6233 564020.6421 -0.0885 -0.0705 PRESSURE: 8783000 -191.133 66.1837 124.492 66.183 -260.398 183.677 124.492 183.678 -166.264 GPRESSURE: 8783000 -134.417 101.528 62.9274 -4.65867 -264.937 225.333 228.718 108.332 -100.749 PRESSAVG: 8783000 -18.4978 10.6111 -1.58799 10.6112 13.5968 -48.0286 -1.58794 -48.0286 20.8954 GPRESSAVG: 8783000 -18.3287 10.8154 -1.71366 10.031 13.1561 -47.3631 -1.53162 -48.1956 20.9773 TIMING: 8783000 CPU: 22842.8, 0.00256792/step Wall: 22842.8, 0.00256792/step, 0.868101 hours remaining, 210.382812 MB of memory in use. ENERGY: 8783000 570.1096 1763.4845 1746.7767 95.2787 -211893.8046 17959.8555 0.0000 0.0000 34556.7712 -155201.5284 299.6942 -189758.2996 -155109.0082 300.8576 -205.9319 -166.7009 562257.4783 5.3314 5.2682 PRESSURE: 8784000 117.073 159.729 -84.2439 159.73 -114.037 58.1573 -84.2449 58.1593 66.8255 GPRESSURE: 8784000 147.355 149.702 -163.811 129.201 -56.1328 39.3534 -13.5116 58.1146 89.5182 PRESSAVG: 8784000 -15.042 30.7859 4.65795 30.7859 17.2342 -19.3465 4.65798 -19.3465 4.14249 GPRESSAVG: 8784000 -15.178 30.6464 4.26507 30.9841 17.4953 -19.5948 4.54016 -18.9745 3.91186 TIMING: 8784000 CPU: 22845.3, 0.0025702/step Wall: 22845.3, 0.0025702/step, 0.868156 hours remaining, 210.382812 MB of memory in use. ENERGY: 8784000 606.7149 1733.2806 1748.8180 104.1116 -212629.9028 18492.1005 0.0000 0.0000 34585.9132 -155358.9640 299.9470 -189944.8772 -155268.2590 299.5202 23.2872 60.2470 561581.9581 2.1116 2.0764 LDB: ============= START OF LOAD BALANCING ============== 22849.4 LDB: ============== END OF LOAD BALANCING =============== 22849.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22849.4 LDB: ============= START OF LOAD BALANCING ============== 22849.6 LDB: Largest compute 5842 load 0.024556 is 20.6% of average load 0.119120 LDB: Average compute 0.001339 is 1.1% of average load 0.119120 LDB: TIME 22849.6 LOAD: AVG 0.11912 MAX 0.165867 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.902 MB LDB: TIME 22849.6 LOAD: AVG 0.11912 MAX 0.165867 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: TIME 22849.6 LOAD: AVG 0.11912 MAX 0.165867 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22849.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22849.6 PRESSURE: 8785000 -71.7555 -48.1643 141.564 -48.1635 52.1246 8.42183 141.564 8.4243 125.698 GPRESSURE: 8785000 -58.7802 -113.912 128.227 -93.1408 92.2712 -9.70119 212.249 62.1379 173.428 PRESSAVG: 8785000 4.78484 15.2909 -26.3745 15.291 -31.6033 6.29 -26.3745 6.29004 9.37219 GPRESSAVG: 8785000 4.59392 15.4152 -26.0318 15.2272 -31.6165 6.11538 -26.3037 6.08995 9.64531 TIMING: 8785000 CPU: 22847.9, 0.00258272/step Wall: 22847.9, 0.00258272/step, 0.87167 hours remaining, 210.640625 MB of memory in use. ENERGY: 8785000 571.6268 1725.6050 1744.8691 105.1782 -212599.0205 18358.4618 0.0000 0.0000 34415.9382 -155677.3414 298.4729 -190093.2796 -155584.5156 298.6174 35.3558 68.9729 561551.2744 -5.8154 -5.7924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8785000 WRITING VELOCITIES TO RESTART FILE AT STEP 8785000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8785000 WRITING COORDINATES TO RESTART FILE AT STEP 8785000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8786000 -255.937 -2.56527 7.80613 -2.56502 -121.068 13.5637 7.8071 13.5631 72.3703 GPRESSURE: 8786000 -88.3569 -16.4546 36.0407 22.628 -186.828 77.2001 93.2523 10.4401 68.553 PRESSAVG: 8786000 -1.00959 -3.22768 -9.53473 -3.2277 8.15754 -8.94511 -9.53474 -8.94512 8.44684 GPRESSAVG: 8786000 -0.788364 -3.10625 -9.73232 -3.27093 7.94817 -8.57424 -9.39204 -8.93129 8.70663 TIMING: 8786000 CPU: 22850.5, 0.00262033/step Wall: 22850.5, 0.00262033/step, 0.883635 hours remaining, 210.843750 MB of memory in use. ENERGY: 8786000 607.8625 1766.3573 1734.6453 101.3685 -212214.7991 18127.0262 0.0000 0.0000 34653.1131 -155224.4261 300.5298 -189877.5393 -155129.9776 299.1883 -101.5450 -68.8772 563132.4645 5.1983 5.2888 PRESSURE: 8787000 -43.8289 -122.459 -130.075 -122.459 -313.293 -189.244 -130.077 -189.243 -36.7876 GPRESSURE: 8787000 12.9512 -111.572 -76.0187 -158.689 -270.14 -145.529 -74.2377 -200.265 -35.0504 PRESSAVG: 8787000 10.3113 0.322486 2.4255 0.322489 2.71626 -19.4918 2.42553 -19.4918 -22.6306 GPRESSAVG: 8787000 10.1741 0.422258 2.51772 0.867695 2.86574 -20.0565 2.22011 -19.8824 -22.803 TIMING: 8787000 CPU: 22853.1, 0.00256169/step Wall: 22853.1, 0.00256169/step, 0.863148 hours remaining, 210.843750 MB of memory in use. ENERGY: 8787000 622.7591 1819.1079 1727.0130 102.4696 -212425.0240 18203.1820 0.0000 0.0000 34261.6447 -155688.8477 297.1348 -189950.4925 -155591.0073 299.2335 -131.3033 -97.4130 562259.9947 -3.2010 -3.2544 PRESSURE: 8788000 13.6976 -39.591 44.9105 -39.591 -159.787 -34.8504 44.9103 -34.8508 15.0064 GPRESSURE: 8788000 -9.1489 1.50632 70.3157 -77.8575 -62.0513 -32.955 21.7488 17.2653 32.8923 PRESSAVG: 8788000 24.6054 -10.1688 20.319 -10.1688 -31.6558 -35.9521 20.3191 -35.9521 -5.4197 GPRESSAVG: 8788000 24.8369 -10.0448 20.3441 -10.396 -31.6675 -35.6417 20.3519 -35.7845 -5.49139 TIMING: 8788000 CPU: 22855.7, 0.0025684/step Wall: 22855.7, 0.0025684/step, 0.864694 hours remaining, 210.843750 MB of memory in use. ENERGY: 8788000 651.4983 1803.9212 1702.5626 89.6685 -212708.9222 18239.6544 0.0000 0.0000 34435.7814 -155785.8358 298.6450 -190221.6172 -155696.9330 298.1157 -43.6944 -12.7693 559892.0885 -4.1567 -4.1073 LDB: ============= START OF LOAD BALANCING ============== 22859.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22859.7 LDB: =============== DONE WITH MIGRATION ================ 22859.7 LDB: ============= START OF LOAD BALANCING ============== 22859.9 LDB: Largest compute 5842 load 0.025538 is 21.4% of average load 0.119060 LDB: Average compute 0.001334 is 1.1% of average load 0.119060 LDB: TIME 22860 LOAD: AVG 0.11906 MAX 0.168131 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.766 MB LDB: TIME 22860 LOAD: AVG 0.11906 MAX 0.168131 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.789 MB LDB: TIME 22860 LOAD: AVG 0.11906 MAX 0.168131 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22860 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 PRESSURE: 8789000 393.172 13.8641 -13.8795 13.8637 8.08286 -0.59528 -13.8797 -0.596752 53.1442 GPRESSURE: 8789000 410.954 14.6083 -44.9559 -3.7671 52.4934 -18.4286 83.5061 -19.2966 92.7066 PRESSAVG: 8789000 -0.729328 2.79727 8.13097 2.79727 1.31947 -29.0207 8.13103 -29.0207 24.1861 GPRESSAVG: 8789000 -0.979478 2.74302 8.32955 2.67378 1.55476 -29.105 8.21006 -28.9281 24.3416 TIMING: 8789000 CPU: 22858.2, 0.0025861/step Wall: 22858.2, 0.0025861/step, 0.869935 hours remaining, 210.785156 MB of memory in use. ENERGY: 8789000 601.3690 1756.0918 1744.3493 107.1102 -212753.5952 18555.0307 0.0000 0.0000 34191.3408 -155798.3034 296.5250 -189989.6442 -155699.7640 297.6802 151.4665 185.3846 560826.6066 8.2587 8.3056 PRESSURE: 8790000 457.839 -14.4035 -28.5763 -14.4029 145.522 -87.8315 -28.5755 -87.8322 106.66 GPRESSURE: 8790000 474.082 43.6881 -142.972 -27.8002 162.326 -112.087 29.0131 -21.6895 173.899 PRESSAVG: 8790000 11.937 -17.3774 16.3184 -17.3774 -39.7363 -7.0473 16.3184 -7.04735 31.8005 GPRESSAVG: 8790000 12.131 -17.3767 16.5246 -17.0877 -39.5878 -7.06371 16.1461 -6.77397 31.7229 TIMING: 8790000 CPU: 22860.8, 0.00257001/step Wall: 22860.8, 0.00257001/step, 0.863809 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: 8790000 594.4666 1754.2294 1735.6178 109.8054 -212698.4539 18652.5563 0.0000 0.0000 34593.7216 -155258.0567 300.0147 -189851.7784 -155167.3081 298.8637 236.6738 270.1025 560631.8427 1.3337 1.4220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8790000 WRITING COORDINATES TO DCD FILE MD.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 129.92 77.45 91.2205 77.4503 -98.5345 58.981 91.2196 58.9803 -104.264 GPRESSURE: 8791000 126.161 60.7582 109.505 106.042 -57.6262 53.066 111.667 47.4882 -42.3707 PRESSAVG: 8791000 0.378363 4.30359 4.24317 4.3036 8.76122 35.876 4.24315 35.8759 -0.881904 GPRESSAVG: 8791000 0.250689 4.19722 4.1362 3.72373 8.77996 35.8821 4.23989 35.87 -0.841497 TIMING: 8791000 CPU: 22865.6, 0.00482998/step Wall: 22865.6, 0.00482998/step, 1.62207 hours remaining, 210.785156 MB of memory in use. ENERGY: 8791000 589.9500 1812.2231 1730.2066 103.5063 -212463.4162 18512.5650 0.0000 0.0000 34583.3008 -155131.6645 299.9243 -189714.9652 -155036.1168 299.6696 -24.2929 8.7215 563458.2658 2.7526 2.7297 PRESSURE: 8792000 -178.331 58.5786 -4.70762 58.5775 85.0479 1.10887 -4.70784 1.10797 -5.58337 GPRESSURE: 8792000 -148.27 -32.499 -79.7888 91.8184 118.742 6.23837 56.623 -85.6032 35.5236 PRESSAVG: 8792000 -18.3096 2.58476 31.978 2.5848 3.41306 -7.81107 31.9781 -7.81101 25.0724 GPRESSAVG: 8792000 -18.236 2.07675 32.1727 2.8726 3.62189 -7.71794 32.2154 -7.96733 24.948 TIMING: 8792000 CPU: 22868.2, 0.0025682/step Wall: 22868.2, 0.0025682/step, 0.861774 hours remaining, 210.785156 MB of memory in use. ENERGY: 8792000 609.0560 1802.0379 1734.5915 107.7154 -212155.7099 18078.9122 0.0000 0.0000 34507.0621 -155316.3349 299.2631 -189823.3970 -155218.5950 299.4385 -32.9554 1.9986 559694.7394 3.3919 3.4446 LDB: ============= START OF LOAD BALANCING ============== 22872.2 LDB: ============== END OF LOAD BALANCING =============== 22872.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22872.2 LDB: ============= START OF LOAD BALANCING ============== 22872.5 LDB: Largest compute 5842 load 0.025033 is 21.0% of average load 0.119114 LDB: Average compute 0.001332 is 1.1% of average load 0.119114 LDB: TIME 22872.5 LOAD: AVG 0.119114 MAX 0.167412 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 22872.5 LOAD: AVG 0.119114 MAX 0.167412 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 22872.5 LOAD: AVG 0.119114 MAX 0.167412 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 22872.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22872.5 PRESSURE: 8793000 146.897 13.7511 210.47 13.7512 -81.4016 -225.351 210.47 -225.35 39.6964 GPRESSURE: 8793000 175.854 -11.5904 165.044 62.1685 -46.0095 -252.387 151.741 -193.645 64.4259 PRESSAVG: 8793000 1.0082 -38.3223 19.5257 -38.3223 -18.8957 23.3116 19.5257 23.3116 10.037 GPRESSAVG: 8793000 0.883336 -38.3219 19.1586 -38.2259 -18.678 23.1964 19.3848 23.4292 10.0173 TIMING: 8793000 CPU: 22870.8, 0.00258464/step Wall: 22870.8, 0.00258464/step, 0.866572 hours remaining, 212.324219 MB of memory in use. ENERGY: 8793000 621.0719 1855.9861 1735.2771 99.1433 -212410.4596 18491.8925 0.0000 0.0000 34364.1646 -155242.9242 298.0239 -189607.0888 -155153.3042 299.0992 35.0638 64.7570 562005.9187 -2.6168 -2.5924 PRESSURE: 8794000 109.202 -241.062 55.4262 -241.063 -13.5605 -86.5816 55.4256 -86.5797 126.105 GPRESSURE: 8794000 150.689 -218.495 31.4549 -177.977 36.1023 -147.553 9.50728 32.2273 139.144 PRESSAVG: 8794000 2.96708 -35.4076 32.537 -35.4076 33.7532 -29.0492 32.537 -29.0492 -17.3266 GPRESSAVG: 8794000 3.0153 -35.0464 32.579 -35.9649 33.5646 -28.5361 32.2606 -29.3632 -17.1461 TIMING: 8794000 CPU: 22873.4, 0.00257289/step Wall: 22873.4, 0.00257289/step, 0.861917 hours remaining, 212.527344 MB of memory in use. ENERGY: 8794000 588.4316 1805.7336 1735.2544 121.8591 -212334.5589 18360.7582 0.0000 0.0000 34443.6261 -155278.8960 298.7130 -189722.5221 -155187.1245 298.7722 73.9153 108.6451 560982.8891 6.4645 6.4779 WRITING COORDINATES TO DCD FILE MD.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: 8795000 -112.966 56.1407 173.73 56.1417 -42.0583 -169.807 173.729 -169.806 -243.834 GPRESSURE: 8795000 -77.7449 77.8712 145.937 40.9015 -22.4102 -96.1787 130.461 -199.607 -188.718 PRESSAVG: 8795000 6.88458 -11.328 -6.14292 -11.328 -8.47003 -9.744 -6.14292 -9.744 -6.83865 GPRESSAVG: 8795000 6.93222 -11.0868 -6.16973 -11.1395 -8.28254 -9.9896 -5.7568 -9.8866 -7.05793 TIMING: 8795000 CPU: 22875.9, 0.00258367/step Wall: 22875.9, 0.00258367/step, 0.864813 hours remaining, 212.527344 MB of memory in use. ENERGY: 8795000 612.7284 1827.7991 1739.4416 107.3776 -212102.9005 18038.5385 0.0000 0.0000 34566.2711 -155210.7441 299.7766 -189777.0153 -155118.2712 299.5130 -132.9528 -96.2911 561567.5800 -2.8080 -2.8028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8795000 PRESSURE: 8796000 -157.946 9.25834 -11.9016 9.25847 -192.79 -50.7472 -11.9024 -50.7481 -105.544 GPRESSURE: 8796000 -180.886 88.5811 89.5825 5.17656 -133.417 -101.689 -43.2066 -95.463 -50.6045 PRESSAVG: 8796000 45.1058 28.2371 14.7853 28.2371 -15.891 39.5224 14.7853 39.5223 -6.7973 GPRESSAVG: 8796000 44.7088 28.2414 15.3799 28.0949 -15.8145 39.3048 14.2451 39.4539 -6.69648 TIMING: 8796000 CPU: 22878.5, 0.0025648/step Wall: 22878.5, 0.0025648/step, 0.857783 hours remaining, 212.527344 MB of memory in use. ENERGY: 8796000 621.8336 1777.0416 1740.5634 103.0312 -212171.8034 18098.9244 0.0000 0.0000 34442.8730 -155387.5363 298.7065 -189830.4093 -155292.2516 299.6567 -152.0932 -121.6356 561143.5452 7.4725 7.3993 LDB: ============= START OF LOAD BALANCING ============== 22882.6 LDB: ============== END OF LOAD BALANCING =============== 22882.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22882.6 LDB: ============= START OF LOAD BALANCING ============== 22882.8 LDB: Largest compute 5842 load 0.023688 is 19.9% of average load 0.119235 LDB: Average compute 0.001336 is 1.1% of average load 0.119235 LDB: TIME 22882.8 LOAD: AVG 0.119235 MAX 0.164713 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.676 MB LDB: TIME 22882.8 LOAD: AVG 0.119235 MAX 0.164713 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.879 MB LDB: TIME 22882.8 LOAD: AVG 0.119235 MAX 0.164713 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22882.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22882.8 PRESSURE: 8797000 -441.783 87.3551 -75.3329 87.3552 -140.264 -115.409 -75.3335 -115.408 24.8044 GPRESSURE: 8797000 -339.5 39.908 -33.7621 184.004 -130.984 -27.6459 -65.2623 -140.726 7.111 PRESSAVG: 8797000 18.9422 27.3845 12.6192 27.3845 -24.1226 23.9192 12.6192 23.9192 8.47297 GPRESSAVG: 8797000 19.2995 26.8943 12.2778 27.5951 -24.2091 24.0647 12.8147 24.1299 8.39944 TIMING: 8797000 CPU: 22881.1, 0.00258617/step Wall: 22881.1, 0.00258617/step, 0.864213 hours remaining, 211.359375 MB of memory in use. ENERGY: 8797000 597.7420 1716.8393 1759.4034 100.3664 -211856.9540 17894.3558 0.0000 0.0000 34448.0547 -155340.1924 298.7514 -189788.2471 -155245.6273 299.7905 -185.7477 -154.4577 561165.0231 1.0975 1.1633 PRESSURE: 8798000 61.5042 92.3643 156.341 92.3644 305.084 103.385 156.34 103.386 38.7628 GPRESSURE: 8798000 98.7967 32.184 21.5864 125.823 297.001 60.2755 177.611 156.693 113.651 PRESSAVG: 8798000 4.68069 8.18167 -0.0595059 8.18162 1.21561 -18.0108 -0.0594982 -18.0108 6.48457 GPRESSAVG: 8798000 4.78489 8.24954 -0.313669 8.57324 0.887643 -17.826 0.355976 -18.189 6.64265 TIMING: 8798000 CPU: 22883.7, 0.00256316/step Wall: 22883.7, 0.00256316/step, 0.85581 hours remaining, 211.359375 MB of memory in use. ENERGY: 8798000 594.9363 1751.7736 1761.0093 99.1869 -212645.5425 18332.0190 0.0000 0.0000 34520.0656 -155586.5519 299.3759 -190106.6175 -155492.8972 298.7434 135.1171 169.8164 560237.5335 4.1270 4.1051 PRESSURE: 8799000 325.212 87.5364 82.9612 87.5363 -56.3473 32.7746 82.9594 32.7734 -250.708 GPRESSURE: 8799000 314.624 117.043 58.9797 65.7839 -16.1919 89.5997 103.223 -3.86637 -184.941 PRESSAVG: 8799000 -32.2949 17.7248 -0.951083 17.7249 0.301223 17.8572 -0.951075 17.8572 31.7602 GPRESSAVG: 8799000 -32.5416 18.0037 -0.832796 17.1051 0.351745 18.0701 -1.5129 17.8803 31.9575 TIMING: 8799000 CPU: 22886.2, 0.00256768/step Wall: 22886.2, 0.00256768/step, 0.856606 hours remaining, 211.359375 MB of memory in use. ENERGY: 8799000 627.0759 1845.7757 1735.9774 112.1647 -212615.9216 18324.0675 0.0000 0.0000 34424.7131 -155546.1474 298.5490 -189970.8605 -155461.1610 298.7399 6.0520 37.8304 562258.2618 -0.0778 -0.0775 PRESSURE: 8800000 58.9842 -58.6318 -31.6552 -58.6325 -76.4175 -24.9639 -31.6555 -24.9644 -48.9718 GPRESSURE: 8800000 51.0778 -53.7885 -37.4105 -91.2367 -87.1145 36.4121 -56.8888 -6.98757 65.1217 PRESSAVG: 8800000 1.06815 23.4398 3.17876 23.4398 12.5696 -20.8847 3.17873 -20.8847 -14.2644 GPRESSAVG: 8800000 1.05769 23.621 3.05736 23.5911 12.9961 -20.8914 3.03733 -20.8769 -14.5798 TIMING: 8800000 CPU: 22888.8, 0.00256824/step Wall: 22888.8, 0.00256824/step, 0.856081 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: 8800000 614.0234 1777.5001 1735.7793 103.7395 -212657.5980 18350.4531 0.0000 0.0000 34401.4899 -155674.6127 298.3476 -190076.1026 -155581.9916 299.0664 -22.1350 9.6950 561987.5619 -0.2089 -0.1753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8800000 WRITING COORDINATES TO DCD FILE MD.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 ============== 22892.9 LDB: ============== END OF LOAD BALANCING =============== 22892.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22892.9 LDB: ============= START OF LOAD BALANCING ============== 22893.1 LDB: Largest compute 5842 load 0.024431 is 20.5% of average load 0.119204 LDB: Average compute 0.001332 is 1.1% of average load 0.119204 LDB: TIME 22893.1 LOAD: AVG 0.119204 MAX 0.166295 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 22893.1 LOAD: AVG 0.119204 MAX 0.166295 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: TIME 22893.1 LOAD: AVG 0.119204 MAX 0.166295 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22893.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22893.2 PRESSURE: 8801000 -33.2671 214.811 13.5724 214.811 -91.6201 12.0787 13.5727 12.0776 -56.1162 GPRESSURE: 8801000 33.6929 199.282 -37.0227 295.291 -121.722 9.33517 27.4715 81.6574 10.9186 PRESSAVG: 8801000 3.39651 10.7693 -9.81082 10.7693 -6.2927 -1.17964 -9.81084 -1.17966 18.3675 GPRESSAVG: 8801000 3.45433 10.3288 -9.97197 11.0897 -6.41268 -1.41371 -9.79654 -0.984949 18.5332 TIMING: 8801000 CPU: 22891.4, 0.00262953/step Wall: 22891.4, 0.00262953/step, 0.875781 hours remaining, 212.128906 MB of memory in use. ENERGY: 8801000 617.5970 1827.5136 1757.2276 116.4539 -212628.7217 18264.7924 0.0000 0.0000 34423.9078 -155621.2294 298.5420 -190045.1372 -155536.0307 298.4020 -60.3345 -25.7036 561312.4032 5.1571 5.1916 PRESSURE: 8802000 -118.174 206.37 149.257 206.37 -161.254 -74.1643 149.256 -74.164 -106.874 GPRESSURE: 8802000 -91.5308 162.555 178.814 164.777 -92.5605 -111.296 86.3619 -103.053 -105.155 PRESSAVG: 8802000 14.5054 7.65195 6.3942 7.65197 -10.9507 -6.11347 6.39419 -6.11348 -1.12459 GPRESSAVG: 8802000 14.7569 7.70452 6.73206 7.27996 -11.2934 -6.0179 6.7354 -6.7503 -1.23211 TIMING: 8802000 CPU: 22894, 0.00255818/step Wall: 22894, 0.00255818/step, 0.851304 hours remaining, 212.199219 MB of memory in use. ENERGY: 8802000 622.5344 1788.5392 1693.5970 105.1660 -211984.0921 17982.7891 0.0000 0.0000 34472.0402 -155319.4261 298.9594 -189791.4664 -155222.3493 299.0725 -128.7675 -96.4154 561334.7458 0.8101 0.7438 PRESSURE: 8803000 -263.831 64.6304 -133.719 64.6295 -133.644 62.0697 -133.72 62.0701 -99.6821 GPRESSURE: 8803000 -253.661 52.9396 -87.2693 58.2387 -50.893 131.856 -171.919 6.22126 -87.6626 PRESSAVG: 8803000 -2.78984 17.0571 8.90972 17.0571 5.13379 32.9674 8.90972 32.9674 19.3822 GPRESSAVG: 8803000 -3.09486 17.0597 8.66986 17.1801 5.22222 33.1826 8.37 32.7139 19.4354 TIMING: 8803000 CPU: 22896.5, 0.00256051/step Wall: 22896.5, 0.00256051/step, 0.851369 hours remaining, 212.199219 MB of memory in use. ENERGY: 8803000 619.9507 1832.7614 1730.4265 94.1555 -212057.9901 18016.9698 0.0000 0.0000 34472.2095 -155291.5168 298.9609 -189763.7263 -155194.1711 299.6831 -165.7192 -130.7389 562096.2584 7.2420 7.1876 PRESSURE: 8804000 -127.302 109.021 -21.0284 109.022 -142.646 -168.637 -21.028 -168.637 -146.412 GPRESSURE: 8804000 -112.691 265.731 -59.626 -31.6089 -62.6386 -108.806 32.4622 -201.984 -139.035 PRESSAVG: 8804000 13.9671 -4.12581 -24.3498 -4.1258 -20.0094 -2.37856 -24.3498 -2.37858 9.07514 GPRESSAVG: 8804000 13.7983 -3.72353 -24.3454 -4.12334 -20.0214 -2.72197 -24.6806 -2.19648 9.19558 TIMING: 8804000 CPU: 22899.1, 0.00256852/step Wall: 22899.1, 0.00256852/step, 0.853319 hours remaining, 212.199219 MB of memory in use. ENERGY: 8804000 639.7002 1779.7980 1716.7712 101.9895 -212346.0730 18167.7314 0.0000 0.0000 34339.0808 -155601.0019 297.8063 -189940.0826 -155511.7164 299.0242 -138.7868 -104.7881 561529.2592 1.0109 0.9908 LDB: ============= START OF LOAD BALANCING ============== 22903.2 LDB: ============== END OF LOAD BALANCING =============== 22903.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22903.2 LDB: ============= START OF LOAD BALANCING ============== 22903.4 LDB: Largest compute 5840 load 0.024033 is 20.1% of average load 0.119274 LDB: Average compute 0.001334 is 1.1% of average load 0.119274 LDB: TIME 22903.4 LOAD: AVG 0.119274 MAX 0.169782 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.848 MB LDB: TIME 22903.4 LOAD: AVG 0.119274 MAX 0.169782 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 22903.4 LOAD: AVG 0.119274 MAX 0.169782 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22903.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22903.4 WRITING VELOCITIES TO RESTART FILE AT STEP 8805000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8805000 WRITING COORDINATES TO RESTART FILE AT STEP 8805000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8805000 -149.511 -64.028 113.245 -64.0271 91.6999 -20.6416 113.245 -20.6411 -26.1221 GPRESSURE: 8805000 -70.0157 21.4329 75.4253 -150.177 117.156 -46.0312 55.6367 17.6907 -22.471 PRESSAVG: 8805000 1.58719 -3.35893 -2.15353 -3.35894 -3.36961 -44.6535 -2.15354 -44.6535 24.3916 GPRESSAVG: 8805000 1.60125 -3.23656 -2.38485 -3.40532 -3.2492 -44.3932 -1.92775 -44.7791 24.3045 TIMING: 8805000 CPU: 22901.7, 0.00263197/step Wall: 22901.7, 0.00263197/step, 0.873668 hours remaining, 212.777344 MB of memory in use. ENERGY: 8805000 598.9884 1809.6606 1758.7083 106.7523 -212069.5384 18076.3841 0.0000 0.0000 34481.7697 -155237.2750 299.0438 -189719.0447 -155129.2769 299.7475 -27.9778 8.2231 561572.5703 7.5364 7.5522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8805000 PRESSURE: 8806000 -20.2785 -129.506 -202.521 -129.506 210.839 39.0812 -202.521 39.0824 127.727 GPRESSURE: 8806000 -18.2422 -141.376 -192.255 -55.2949 295.923 15.5747 -271.433 14.5469 134.098 PRESSAVG: 8806000 -38.0228 3.59729 -11.927 3.59733 49.7345 -11.6111 -11.9269 -11.6111 5.08072 GPRESSAVG: 8806000 -38.1889 3.4852 -11.9581 3.58494 49.7059 -11.8371 -11.9225 -11.5654 4.99759 TIMING: 8806000 CPU: 22904.3, 0.00256971/step Wall: 22904.3, 0.00256971/step, 0.852286 hours remaining, 212.777344 MB of memory in use. ENERGY: 8806000 606.9222 1792.1153 1737.6477 103.2141 -212822.6892 18577.5638 0.0000 0.0000 34423.7991 -155581.4270 298.5410 -190005.2261 -155491.2148 299.3387 106.0957 137.2599 561919.1468 5.5975 5.5049 PRESSURE: 8807000 163.715 194.73 -181.128 194.729 -108.582 -4.3498 -181.128 -4.35025 7.54415 GPRESSURE: 8807000 227.977 222.602 -224.842 127.671 -98.2196 130.497 -160.848 -134.036 24.8942 PRESSAVG: 8807000 -3.81911 -10.9464 -19.3842 -10.9464 -15.7906 42.8135 -19.3842 42.8135 20.1239 GPRESSAVG: 8807000 -3.68342 -10.675 -19.0831 -11.3363 -15.9528 42.7557 -19.3005 42.3333 20.266 TIMING: 8807000 CPU: 22906.9, 0.0025618/step Wall: 22906.9, 0.0025618/step, 0.848951 hours remaining, 212.777344 MB of memory in use. ENERGY: 8807000 618.3577 1790.2945 1735.0182 90.3147 -212436.3857 18360.7478 0.0000 0.0000 34623.9123 -155217.7405 300.2765 -189841.6529 -155119.1272 299.5802 20.8924 51.5507 562158.4874 0.1714 0.2099 PRESSURE: 8808000 -125.509 -157.764 -7.89495 -157.764 -112.183 -119.936 -7.89514 -119.934 -315.141 GPRESSURE: 8808000 -100.338 -170.395 59.0721 -186.626 -102.44 -70.5418 -22.8885 -128.293 -256.433 PRESSAVG: 8808000 11.3187 3.76835 17.1106 3.76835 -38.8548 -12.1107 17.1107 -12.1106 20.4514 GPRESSAVG: 8808000 11.5685 4.05561 17.1695 4.21171 -39.0749 -12.4231 17.2538 -11.1303 20.5223 TIMING: 8808000 CPU: 22909.4, 0.00255916/step Wall: 22909.4, 0.00255916/step, 0.847368 hours remaining, 212.777344 MB of memory in use. ENERGY: 8808000 596.1708 1771.9304 1737.2051 104.0990 -212042.8604 17934.8308 0.0000 0.0000 34492.1986 -155406.4257 299.1342 -189898.6243 -155310.8313 300.0556 -184.2778 -153.0702 562388.9381 -2.3616 -2.3280 LDB: ============= START OF LOAD BALANCING ============== 22913.5 LDB: ============== END OF LOAD BALANCING =============== 22913.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22913.5 LDB: ============= START OF LOAD BALANCING ============== 22913.7 LDB: Largest compute 5840 load 0.024180 is 20.3% of average load 0.119210 LDB: Average compute 0.001332 is 1.1% of average load 0.119210 LDB: TIME 22913.7 LOAD: AVG 0.11921 MAX 0.168214 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 22913.7 LOAD: AVG 0.11921 MAX 0.168214 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 22913.7 LOAD: AVG 0.11921 MAX 0.168214 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 22913.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22913.7 PRESSURE: 8809000 -240.29 82.0421 -146.786 82.0413 -189.809 4.21313 -146.786 4.21258 -75.592 GPRESSURE: 8809000 -200.842 56.0942 -121.902 170.865 -172.613 59.6714 -201.537 -82.9428 -30.669 PRESSAVG: 8809000 9.89901 13.0884 -21.9385 13.0884 -2.99587 -15.2444 -21.9384 -15.2444 16.0885 GPRESSAVG: 8809000 9.96261 12.48 -21.9346 13.4989 -3.09238 -15.1305 -22.1867 -15.6123 15.8554 TIMING: 8809000 CPU: 22912, 0.00257515/step Wall: 22912, 0.00257515/step, 0.851945 hours remaining, 211.554688 MB of memory in use. ENERGY: 8809000 595.1170 1739.8332 1738.0195 91.0021 -212089.6165 18077.8596 0.0000 0.0000 34395.0043 -155452.7808 298.2913 -189847.7851 -155373.3922 298.6659 -168.5639 -134.7081 561373.5624 7.6639 7.5752 PRESSURE: 8810000 122.818 -27.8672 51.6663 -27.8683 -40.7801 75.5738 51.6672 75.5746 -17.4555 GPRESSURE: 8810000 120.28 60.9927 101.152 -10.9684 -22.304 100.062 44.8084 128.871 69.2034 PRESSAVG: 8810000 25.0274 7.24462 -46.203 7.2446 -20.7518 11.1114 -46.203 11.1114 -19.8909 GPRESSAVG: 8810000 25.11 8.31606 -46.1344 6.4352 -20.8305 11.4005 -46.0563 10.9132 -19.754 TIMING: 8810000 CPU: 22914.6, 0.00257096/step Wall: 22914.6, 0.00257096/step, 0.849846 hours remaining, 211.753906 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: 8810000 616.5581 1748.2138 1726.7004 107.1534 -212732.6551 18442.2043 0.0000 0.0000 34619.3270 -155472.4981 300.2368 -190091.8250 -155368.7296 299.6342 21.5274 55.7266 561884.6289 -5.2051 -5.1582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8810000 WRITING COORDINATES TO DCD FILE MD.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: 8811000 155.156 194.178 38.0201 194.177 -33.2601 102.098 38.0193 102.099 147.768 GPRESSURE: 8811000 171.416 186.372 92.5841 232.759 -5.40857 42.5412 -0.40264 93.4204 207.9 PRESSAVG: 8811000 46.1338 26.701 46.6955 26.7009 -21.6919 36.9557 46.6954 36.9558 -32.5414 GPRESSAVG: 8811000 45.9653 26.1193 46.9441 26.9927 -21.5228 36.8726 46.6886 37.3583 -32.5467 TIMING: 8811000 CPU: 22917.2, 0.00257591/step Wall: 22917.2, 0.00257591/step, 0.850767 hours remaining, 211.753906 MB of memory in use. ENERGY: 8811000 594.9271 1767.4216 1695.5286 96.1424 -212565.9917 18446.2391 0.0000 0.0000 34692.5478 -155273.1851 300.8718 -189965.7328 -155175.5933 299.4236 89.8879 124.6360 561835.5345 -2.6998 -2.7014 PRESSURE: 8812000 -70.8726 -64.3703 151.362 -64.3697 135.001 -7.43254 151.362 -7.43361 -44.6105 GPRESSURE: 8812000 -39.8534 -29.7977 112.945 -139.39 159.258 -36.0191 102.709 17.9698 -1.55108 PRESSAVG: 8812000 32.255 3.66692 -28.2849 3.66689 -39.003 -6.93438 -28.2849 -6.93443 15.6725 GPRESSAVG: 8812000 32.1635 3.74899 -28.346 3.90881 -39.3343 -7.15086 -28.7598 -6.98574 15.5619 TIMING: 8812000 CPU: 22919.7, 0.00256287/step Wall: 22919.7, 0.00256287/step, 0.845746 hours remaining, 211.753906 MB of memory in use. ENERGY: 8812000 568.6273 1800.5180 1726.1477 113.3710 -212684.9804 18410.5894 0.0000 0.0000 34322.6761 -155743.0508 297.6640 -190065.7270 -155654.5206 299.3163 6.5059 39.2845 560344.0419 2.9748 2.7970 LDB: ============= START OF LOAD BALANCING ============== 22923.8 LDB: ============== END OF LOAD BALANCING =============== 22923.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22923.8 LDB: ============= START OF LOAD BALANCING ============== 22924 LDB: Largest compute 5841 load 0.023909 is 20.1% of average load 0.119092 LDB: Average compute 0.001335 is 1.1% of average load 0.119092 LDB: TIME 22924 LOAD: AVG 0.119092 MAX 0.167476 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 22924 LOAD: AVG 0.119092 MAX 0.167476 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 22924 LOAD: AVG 0.119092 MAX 0.167476 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22924 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22924 PRESSURE: 8813000 111.583 -28.3915 -75.1567 -28.3915 -117.198 82.3262 -75.1572 82.3258 27.0709 GPRESSURE: 8813000 119.203 43.0086 -100.298 -46.9433 -63.4561 77.884 -96.1909 131.535 85.0755 PRESSAVG: 8813000 2.57143 6.8131 17.9521 6.81307 -15.2076 -25.8098 17.952 -25.8098 9.54006 GPRESSAVG: 8813000 2.56144 6.79718 17.9005 6.39255 -15.292 -25.7552 18.0699 -26.0942 9.64252 TIMING: 8813000 CPU: 22922.3, 0.00257221/step Wall: 22922.3, 0.00257221/step, 0.848115 hours remaining, 212.128906 MB of memory in use. ENERGY: 8813000 614.9280 1739.3611 1745.4799 100.4125 -212568.2122 18221.8335 0.0000 0.0000 34582.3438 -155563.8534 299.9160 -190146.1972 -155469.8783 298.5377 7.1520 46.9408 559605.6036 -1.0320 -1.0294 PRESSURE: 8814000 23.9418 146.775 -9.8232 146.776 173.524 58.1347 -9.8232 58.136 -159.423 GPRESSURE: 8814000 -9.59431 172.694 36.5737 40.1296 215.956 29.0348 21.1582 116.283 -63.0618 PRESSAVG: 8814000 -26.2358 -5.97406 7.262 -5.97405 18.1444 -5.0225 7.26204 -5.02249 14.2467 GPRESSAVG: 8814000 -26.0161 -6.31294 7.48069 -5.94126 18.0953 -5.09299 7.25497 -4.75894 13.9559 TIMING: 8814000 CPU: 22924.9, 0.00256501/step Wall: 22924.9, 0.00256501/step, 0.84503 hours remaining, 212.128906 MB of memory in use. ENERGY: 8814000 600.4409 1806.3076 1725.6975 92.2807 -212788.0703 18422.4157 0.0000 0.0000 34352.4357 -155788.4921 297.9221 -190140.9278 -155702.0778 298.4615 12.6809 47.7668 561579.0342 2.0517 2.0117 PRESSURE: 8815000 115.53 -80.5671 -4.93084 -80.567 -82.7876 160.723 -4.93035 160.724 -13.7051 GPRESSURE: 8815000 119.52 -28.0814 98.5795 -123.101 12.5171 64.3634 -56.6199 204.207 -24.9433 PRESSAVG: 8815000 2.13718 3.59861 -7.09062 3.59861 33.8571 -0.539678 -7.09061 -0.539626 -23.8283 GPRESSAVG: 8815000 2.1522 4.22017 -6.86601 3.40583 33.9675 -0.140019 -7.28772 -1.0265 -23.7545 TIMING: 8815000 CPU: 22927.4, 0.00257548/step Wall: 22927.4, 0.00257548/step, 0.847763 hours remaining, 212.128906 MB of memory in use. ENERGY: 8815000 587.9410 1782.6016 1725.3146 110.3763 -212929.7461 18276.4286 0.0000 0.0000 34476.0858 -155970.9982 298.9945 -190447.0840 -155877.5455 297.6205 6.3456 35.6980 560766.2821 4.0553 4.1217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8815000 WRITING COORDINATES TO DCD FILE MD.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 127.886 -62.0802 -61.745 -62.0822 -96.9654 -77.9431 -61.7443 -77.943 -55.9231 GPRESSURE: 8816000 130.645 53.3305 -51.7395 -86.8842 -45.4015 -111.587 -104.804 -39.7978 -4.8748 PRESSAVG: 8816000 27.0925 -29.7494 -28.305 -29.7494 -19.0271 24.1552 -28.305 24.1552 -6.8844 GPRESSAVG: 8816000 27.2003 -30.153 -28.3289 -29.4399 -19.1574 24.2208 -28.0543 24.4044 -6.72819 TIMING: 8816000 CPU: 22930.1, 0.00262306/step Wall: 22930.1, 0.00262306/step, 0.862694 hours remaining, 212.128906 MB of memory in use. ENERGY: 8816000 578.8112 1821.1302 1747.7471 98.4418 -212768.9238 18226.9034 0.0000 0.0000 34394.9079 -155900.9823 298.2905 -190295.8901 -155801.6103 297.6246 -8.3341 26.7894 560943.4155 0.3937 0.4382 LDB: ============= START OF LOAD BALANCING ============== 22934.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22934.1 LDB: =============== DONE WITH MIGRATION ================ 22934.1 LDB: ============= START OF LOAD BALANCING ============== 22934.4 LDB: Largest compute 5842 load 0.024135 is 20.3% of average load 0.119178 LDB: Average compute 0.001328 is 1.1% of average load 0.119178 LDB: TIME 22934.4 LOAD: AVG 0.119178 MAX 0.167222 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 22934.4 LOAD: AVG 0.119178 MAX 0.167222 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 22934.4 LOAD: AVG 0.119178 MAX 0.167222 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: ============== END OF LOAD BALANCING =============== 22934.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22934.4 PRESSURE: 8817000 -184.879 -21.6725 -21.1756 -21.6723 274.535 -104.377 -21.1767 -104.376 -99.5622 GPRESSURE: 8817000 -114.536 -46.8867 98.0563 -37.6906 294.038 -167.388 -49.0861 -26.5408 -84.6187 PRESSAVG: 8817000 32.3193 -16.6008 -15.1665 -16.6008 27.9562 -11.7772 -15.1664 -11.7772 -40.0745 GPRESSAVG: 8817000 32.159 -16.6194 -15.033 -16.262 27.9362 -11.7099 -15.3512 -11.8088 -40.114 TIMING: 8817000 CPU: 22932.6, 0.00257777/step Wall: 22932.6, 0.00257777/step, 0.847084 hours remaining, 211.554688 MB of memory in use. ENERGY: 8817000 610.2078 1747.8746 1725.6991 105.7269 -212818.6199 18362.4521 0.0000 0.0000 34462.0008 -155804.6585 298.8723 -190266.6593 -155718.4905 297.7841 -3.3020 31.6277 561838.3098 6.7337 6.6604 PRESSURE: 8818000 -65.2837 124.047 2.97411 124.048 -146.707 21.2364 2.97395 21.2366 -52.6279 GPRESSURE: 8818000 -12.1139 148.524 -2.31998 115.997 -131.358 14.0339 18.9782 39.3992 -23.3931 PRESSAVG: 8818000 25.9174 -7.19109 17.648 -7.19106 21.4765 8.48952 17.648 8.48952 -44.5901 GPRESSAVG: 8818000 25.758 -7.22448 17.7186 -7.20772 21.5899 8.29371 17.6596 8.4479 -44.5871 TIMING: 8818000 CPU: 22935.2, 0.00256716/step Wall: 22935.2, 0.00256716/step, 0.842883 hours remaining, 211.753906 MB of memory in use. ENERGY: 8818000 577.3181 1815.3774 1709.4372 98.0081 -212676.2814 18141.5000 0.0000 0.0000 34382.4947 -155952.1458 298.1828 -190334.6405 -155856.1975 298.0808 -88.2062 -55.6215 560725.4026 0.9346 0.9203 PRESSURE: 8819000 -41.5686 171.191 16.9465 171.192 115.981 129.491 16.9472 129.491 13.3853 GPRESSURE: 8819000 77.8371 134.36 100.042 148.052 118.696 145.58 17.9757 139.169 -5.6442 PRESSAVG: 8819000 16.5911 -37.1687 1.28195 -37.1687 5.17506 22.788 1.28194 22.7879 -4.74189 GPRESSAVG: 8819000 16.723 -37.2404 1.04101 -37.0795 5.21186 22.9672 1.58734 22.8423 -4.58626 TIMING: 8819000 CPU: 22937.8, 0.00256649/step Wall: 22937.8, 0.00256649/step, 0.841951 hours remaining, 211.753906 MB of memory in use. ENERGY: 8819000 593.6984 1752.4503 1733.3388 103.8431 -212777.2493 18420.9216 0.0000 0.0000 34459.6478 -155713.3493 298.8519 -190172.9971 -155628.8594 297.9742 29.2658 63.6298 561997.1564 5.6748 5.7829 PRESSURE: 8820000 -323.58 -72.5356 -5.54388 -72.5358 -113.205 -15.7129 -5.54389 -15.711 84.7234 GPRESSURE: 8820000 -245.47 -57.8141 -42.9657 -53.3601 -85.1771 6.47017 -0.426937 -88.2942 81.3123 PRESSAVG: 8820000 19.7946 -10.3175 6.10518 -10.3176 -26.0801 -21.0641 6.10519 -21.064 16.4338 GPRESSAVG: 8820000 19.9329 -10.509 5.93555 -10.5169 -26.0929 -21.0236 6.27687 -21.2865 16.1833 TIMING: 8820000 CPU: 22940.3, 0.00256512/step Wall: 22940.3, 0.00256512/step, 0.840788 hours remaining, 211.753906 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: 8820000 631.8877 1817.7154 1762.0575 100.0911 -212665.7118 18294.7147 0.0000 0.0000 34547.7979 -155511.4474 299.6164 -190059.2453 -155416.6731 298.2368 -117.3541 -83.1116 560361.9697 3.3828 3.3411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8820000 WRITING COORDINATES TO DCD FILE MD.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 ============== 22944.4 LDB: ============== END OF LOAD BALANCING =============== 22944.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22944.4 LDB: ============= START OF LOAD BALANCING ============== 22944.7 LDB: Largest compute 5842 load 0.023586 is 19.8% of average load 0.119160 LDB: Average compute 0.001334 is 1.1% of average load 0.119160 LDB: TIME 22944.7 LOAD: AVG 0.11916 MAX 0.167396 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.109 MB LDB: TIME 22944.7 LOAD: AVG 0.11916 MAX 0.167396 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.109 MB LDB: TIME 22944.7 LOAD: AVG 0.11916 MAX 0.167396 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.109 MB LDB: ============== END OF LOAD BALANCING =============== 22944.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22944.7 PRESSURE: 8821000 232.82 103.231 150.703 103.231 -32.3316 -33.5651 150.703 -33.5651 130.297 GPRESSURE: 8821000 254.668 76.3329 117.836 56.4132 4.96987 -27.7252 145.316 -29.1412 177.269 PRESSAVG: 8821000 5.19953 11.198 -23.4797 11.198 -32.0447 -4.99538 -23.4798 -4.99543 29.6095 GPRESSAVG: 8821000 5.16239 11.6034 -23.2076 10.906 -31.8141 -5.39638 -23.8811 -4.74382 29.5119 TIMING: 8821000 CPU: 22942.9, 0.00259831/step Wall: 22942.9, 0.00259831/step, 0.850947 hours remaining, 211.554688 MB of memory in use. ENERGY: 8821000 615.0286 1822.0068 1729.2227 99.5640 -212923.5894 18526.4579 0.0000 0.0000 34368.7597 -155762.5496 298.0637 -190131.3093 -155671.5506 298.5699 110.2618 145.6358 560497.5606 0.9214 0.9534 PRESSURE: 8822000 61.9961 87.8126 86.9787 87.8133 -147.053 -8.8695 86.979 -8.87026 -80.3374 GPRESSURE: 8822000 29.4199 68.7413 68.2448 0.60908 -58.3275 -13.3591 70.1594 61.1039 -38.6495 PRESSAVG: 8822000 -21.3665 18.9224 1.75961 18.9224 -22.5928 10.5776 1.75959 10.5776 47.3784 GPRESSAVG: 8822000 -21.2305 18.8501 1.68758 18.8955 -22.9976 10.9046 1.94025 10.1947 47.7172 TIMING: 8822000 CPU: 22945.5, 0.00256686/step Wall: 22945.5, 0.00256686/step, 0.839933 hours remaining, 211.554688 MB of memory in use. ENERGY: 8822000 649.9276 1829.7913 1737.2072 96.0059 -213066.0484 18399.6080 0.0000 0.0000 34748.1850 -155605.3235 301.3543 -190353.5085 -155520.9906 298.5963 -55.1316 -22.5190 561021.9714 1.1397 1.1630 PRESSURE: 8823000 277.935 6.39014 -140.698 6.39011 -104.651 -35.7049 -140.699 -35.7044 -44.3573 GPRESSURE: 8823000 305.869 24.1331 -172.303 -34.7903 -100.407 -38.3213 -123.126 -2.90487 17.7679 PRESSAVG: 8823000 11.7028 -7.49721 -27.8954 -7.4972 9.02669 -42.9926 -27.8954 -42.9926 -17.707 GPRESSAVG: 8823000 11.2362 -7.26098 -27.5251 -7.60002 9.36628 -42.9122 -28.2056 -42.6202 -17.7436 TIMING: 8823000 CPU: 22948.1, 0.00256618/step Wall: 22948.1, 0.00256618/step, 0.839 hours remaining, 211.554688 MB of memory in use. ENERGY: 8823000 586.9298 1843.0061 1741.5652 101.4309 -212367.8464 18314.7184 0.0000 0.0000 34431.5435 -155348.6525 298.6082 -189780.1960 -155264.4054 298.4596 42.9755 74.4101 561421.9037 1.0075 0.9529 PRESSURE: 8824000 -216.653 108.302 -155.52 108.301 59.2679 -141.541 -155.521 -141.542 -114.188 GPRESSURE: 8824000 -264.21 58.9768 -61.4661 163.859 145.897 -87.311 -136.238 -201.503 -67.057 PRESSAVG: 8824000 3.13492 -31.7937 15.9429 -31.7937 40.9891 -2.0664 15.9429 -2.06642 -48.158 GPRESSAVG: 8824000 3.48586 -32.1713 16.0681 -31.7426 40.6854 -2.13231 15.7592 -2.13557 -48.3566 TIMING: 8824000 CPU: 22950.6, 0.00256427/step Wall: 22950.6, 0.00256427/step, 0.837662 hours remaining, 211.554688 MB of memory in use. ENERGY: 8824000 601.9009 1829.2680 1731.6979 98.2695 -212319.4938 18092.9793 0.0000 0.0000 34747.3107 -155218.0674 301.3467 -189965.3781 -155131.4189 300.0826 -90.5244 -61.7900 560383.4004 -1.3447 -1.3951 LDB: ============= START OF LOAD BALANCING ============== 22954.7 LDB: ============== END OF LOAD BALANCING =============== 22954.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22954.7 LDB: ============= START OF LOAD BALANCING ============== 22954.9 LDB: Largest compute 5842 load 0.024421 is 20.5% of average load 0.119211 LDB: Average compute 0.001333 is 1.1% of average load 0.119211 LDB: TIME 22954.9 LOAD: AVG 0.119211 MAX 0.167736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.324 MB LDB: TIME 22954.9 LOAD: AVG 0.119211 MAX 0.167736 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: TIME 22954.9 LOAD: AVG 0.119211 MAX 0.167736 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22954.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22954.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8825000 WRITING COORDINATES TO RESTART FILE AT STEP 8825000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8825000 2.79493 -5.01098 -63.6932 -5.01153 -86.6247 -277.88 -63.6925 -277.881 -16.94 GPRESSURE: 8825000 70.0071 27.5731 -32.1654 -23.731 -56.5287 -252.554 -132.836 -367.149 -20.7582 PRESSAVG: 8825000 -2.13197 5.9021 -30.1475 5.90213 -1.59877 -9.08727 -30.1475 -9.0873 7.21029 GPRESSAVG: 8825000 -2.26955 6.05413 -30.026 6.03996 -1.59328 -9.4178 -29.5938 -8.81013 7.18587 TIMING: 8825000 CPU: 22953.2, 0.00259063/step Wall: 22953.2, 0.00259063/step, 0.845554 hours remaining, 211.101562 MB of memory in use. ENERGY: 8825000 605.3107 1803.8708 1724.5769 100.6170 -212311.8860 18109.7263 0.0000 0.0000 34447.1964 -155520.5881 298.7440 -189967.7845 -155429.5181 299.0424 -33.5899 -2.4266 561385.1643 1.1598 1.1077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8825000 WRITING VELOCITIES TO RESTART FILE AT STEP 8825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8826000 -293.672 17.6393 134.063 17.641 -142.719 -136.816 134.063 -136.816 -95.1379 GPRESSURE: 8826000 -248.821 -18.6276 102.407 70.8882 -155.963 -96.7892 131.749 -42.5571 -17.3276 PRESSAVG: 8826000 24.8255 -8.69623 31.1236 -8.69621 -8.47064 -21.864 31.1236 -21.864 -11.2817 GPRESSAVG: 8826000 25.0464 -8.42851 30.9179 -8.81114 -8.41899 -21.4399 31.3977 -22.2314 -11.3922 TIMING: 8826000 CPU: 22955.8, 0.00258448/step Wall: 22955.8, 0.00258448/step, 0.842828 hours remaining, 211.101562 MB of memory in use. ENERGY: 8826000 590.5226 1772.4208 1724.1299 112.0881 -212133.6711 18011.0296 0.0000 0.0000 34305.6453 -155617.8348 297.5163 -189923.4801 -155528.2785 298.7657 -177.1761 -140.7038 562189.4410 1.6910 1.7450 PRESSURE: 8827000 35.5095 91.7052 101.952 91.7045 -43.0734 182.836 101.952 182.838 -233.85 GPRESSURE: 8827000 69.6382 38.7306 168.666 51.2291 15.6555 77.6927 89.2573 143.925 -227.809 PRESSAVG: 8827000 -40.4913 -20.7222 -12.2194 -20.7221 41.9739 -25.3694 -12.2194 -25.3694 10.6586 GPRESSAVG: 8827000 -40.2573 -21.0369 -11.9995 -20.6308 42.2138 -25.6896 -12.6432 -25.7397 10.3138 TIMING: 8827000 CPU: 22958.4, 0.00255779/step Wall: 22958.4, 0.00255779/step, 0.833412 hours remaining, 211.101562 MB of memory in use. ENERGY: 8827000 606.2742 1872.2311 1723.5071 101.5628 -212354.7324 18148.3005 0.0000 0.0000 34567.5790 -155335.2777 299.7880 -189902.8568 -155245.1437 299.0741 -80.4712 -47.5052 563165.8256 4.0471 4.0901 PRESSURE: 8828000 -39.6606 -116.097 14.9401 -116.098 16.585 3.5556 14.9402 3.55438 236.567 GPRESSURE: 8828000 -29.5763 42.4181 -10.032 -187.549 80.9622 -37.8582 20.5648 -6.1185 258.361 PRESSAVG: 8828000 -10.5162 7.75385 10.9402 7.75383 31.1326 11.0108 10.9402 11.0108 -19.1838 GPRESSAVG: 8828000 -10.6877 7.61227 10.9611 7.98905 30.8053 10.7398 11.1002 11.3786 -19.058 TIMING: 8828000 CPU: 22960.9, 0.00256495/step Wall: 22960.9, 0.00256495/step, 0.835035 hours remaining, 211.101562 MB of memory in use. ENERGY: 8828000 601.3321 1760.5571 1711.1011 96.0318 -212389.5640 18373.3955 0.0000 0.0000 34809.2857 -155037.8608 301.8842 -189847.1464 -154946.6034 300.0613 71.1638 103.2489 561674.8896 0.4776 0.3532 LDB: ============= START OF LOAD BALANCING ============== 22965 LDB: ============== END OF LOAD BALANCING =============== 22965 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22965 LDB: ============= START OF LOAD BALANCING ============== 22965.2 LDB: Largest compute 5842 load 0.025393 is 21.3% of average load 0.119198 LDB: Average compute 0.001334 is 1.1% of average load 0.119198 LDB: TIME 22965.2 LOAD: AVG 0.119198 MAX 0.166997 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.934 MB LDB: TIME 22965.2 LOAD: AVG 0.119198 MAX 0.166997 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.012 MB LDB: TIME 22965.2 LOAD: AVG 0.119198 MAX 0.166997 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.012 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22965.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22965.2 PRESSURE: 8829000 -222.45 68.6913 -18.949 68.6922 -143.179 -84.0325 -18.9497 -84.034 -233.515 GPRESSURE: 8829000 -182.305 67.8276 -43.6941 41.5195 -122.417 -77.7416 -83.3195 -130.86 -199.189 PRESSAVG: 8829000 16.9102 0.681453 5.8943 0.681468 -14.0702 6.38999 5.8943 6.39 1.32162 GPRESSAVG: 8829000 16.7505 0.842636 6.13806 0.3574 -13.8989 6.75652 5.40196 6.45467 1.48369 TIMING: 8829000 CPU: 22963.5, 0.00258355/step Wall: 22963.5, 0.00258355/step, 0.840372 hours remaining, 211.617188 MB of memory in use. ENERGY: 8829000 606.6645 1858.7784 1707.9885 91.8911 -211533.3722 17818.4071 0.0000 0.0000 34305.3416 -155144.3010 297.5137 -189449.6427 -155048.6793 299.7867 -199.7144 -167.9702 561457.2025 1.3872 1.4451 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8830000 WRITING COORDINATES TO RESTART FILE AT STEP 8830000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8830000 244.389 106.88 162.14 106.881 -102.799 7.81883 162.14 7.81922 10.3286 GPRESSURE: 8830000 308.052 64.0042 116.86 118.401 -130.701 -10.9537 171.737 11.1474 74.7897 PRESSAVG: 8830000 0.544012 2.20113 35.1567 2.20114 -2.0563 6.47497 35.1567 6.47493 -5.9885 GPRESSAVG: 8830000 0.444616 2.12621 35.199 2.31919 -2.14681 6.16826 35.4886 6.45524 -6.06275 TIMING: 8830000 CPU: 22967.5, 0.00400676/step Wall: 22967.5, 0.00400676/step, 1.3022 hours remaining, 211.617188 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: 8830000 618.3725 1765.6235 1693.7985 89.8160 -211995.7472 18471.6279 0.0000 0.0000 34611.1247 -154745.3840 300.1656 -189356.5087 -154647.0943 300.4109 50.6394 84.0469 562655.5205 -2.5003 -2.5883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8830000 WRITING VELOCITIES TO RESTART FILE AT STEP 8830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8831000 -177.082 62.9492 147.071 62.9497 147.76 -80.7713 147.071 -80.7722 -291.378 GPRESSURE: 8831000 -150.303 31.5412 58.9412 67.1224 158.121 -126.519 162.899 -19.8714 -226.189 PRESSAVG: 8831000 26.2412 2.0165 -21.1637 2.01654 3.73826 -3.44615 -21.1637 -3.44613 -36.5576 GPRESSAVG: 8831000 26.2702 2.0885 -21.924 1.94995 3.63447 -3.41901 -21.0585 -3.38031 -36.5509 TIMING: 8831000 CPU: 22970.3, 0.00276731/step Wall: 22970.3, 0.00276731/step, 0.898607 hours remaining, 211.617188 MB of memory in use. ENERGY: 8831000 616.1362 1821.7897 1741.4003 89.2024 -212306.5258 18296.7422 0.0000 0.0000 34643.8025 -155097.4524 300.4490 -189741.2549 -155007.4375 300.3486 -106.9000 -72.7901 563021.3227 -2.1927 -2.2154 PRESSURE: 8832000 -133.839 45.9676 -53.7896 45.9679 -160.891 97.6877 -53.7903 97.6884 -77.0464 GPRESSURE: 8832000 -69.0834 33.6905 22.7585 4.68801 -180.889 132.302 -150.345 89.5755 -18.2065 PRESSAVG: 8832000 -12.2335 13.1394 2.00519 13.1393 2.98702 -13.5448 2.00516 -13.5448 26.4829 GPRESSAVG: 8832000 -12.1939 12.7777 2.60539 13.0409 3.01251 -13.5272 1.80995 -14.0656 26.6091 TIMING: 8832000 CPU: 22972.9, 0.00256946/step Wall: 22972.9, 0.00256946/step, 0.833648 hours remaining, 211.617188 MB of memory in use. ENERGY: 8832000 601.2343 1795.8023 1726.8338 98.5607 -211971.8804 17997.0488 0.0000 0.0000 34757.6761 -154994.7243 301.4366 -189752.4004 -154895.7947 300.7071 -123.9254 -89.3928 562883.2815 5.7455 5.8092 LDB: ============= START OF LOAD BALANCING ============== 22976.9 LDB: ============== END OF LOAD BALANCING =============== 22976.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22976.9 LDB: ============= START OF LOAD BALANCING ============== 22977.2 LDB: Largest compute 5842 load 0.025254 is 21.2% of average load 0.119262 LDB: Average compute 0.001335 is 1.1% of average load 0.119262 LDB: TIME 22977.2 LOAD: AVG 0.119262 MAX 0.16838 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.391 MB LDB: TIME 22977.2 LOAD: AVG 0.119262 MAX 0.16838 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.391 MB LDB: TIME 22977.2 LOAD: AVG 0.119262 MAX 0.16838 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22977.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22977.2 PRESSURE: 8833000 97.4299 -9.19424 95.4297 -9.194 -111.919 52.7669 95.4308 52.7645 -122.883 GPRESSURE: 8833000 140.131 70.2244 96.8114 -62.0179 -108.716 80.4451 101.096 59.8594 -71.0172 PRESSAVG: 8833000 -7.4871 4.12853 -8.95203 4.1285 32.4469 7.23068 -8.95203 7.23063 -12.4554 GPRESSAVG: 8833000 -7.33238 4.87271 -9.48772 4.34494 32.2655 7.00742 -8.66458 7.47763 -12.4751 TIMING: 8833000 CPU: 22975.4, 0.00258909/step Wall: 22975.4, 0.00258909/step, 0.839296 hours remaining, 211.472656 MB of memory in use. ENERGY: 8833000 597.0878 1741.3962 1749.1389 109.8459 -211953.8023 18146.4987 0.0000 0.0000 34629.7875 -154980.0472 300.3275 -189609.8348 -154888.6193 300.2391 -45.7909 -13.2007 561603.8872 4.1681 4.1527 PRESSURE: 8834000 147.16 11.6952 28.4613 11.6961 214.44 -31.9192 28.4608 -31.9191 209.733 GPRESSURE: 8834000 148.781 -43.524 5.93837 45.8143 221.211 -36.2546 104.445 -105.987 294.988 PRESSAVG: 8834000 -11.9694 19.5601 3.40961 19.5601 -17.6117 -19.492 3.40961 -19.492 27.5424 GPRESSAVG: 8834000 -12.2263 19.2215 3.89144 20.0603 -17.354 -18.976 3.13175 -19.9195 27.6027 TIMING: 8834000 CPU: 22978, 0.0025701/step Wall: 22978, 0.0025701/step, 0.832427 hours remaining, 211.472656 MB of memory in use. ENERGY: 8834000 638.7017 1845.7435 1736.2749 103.3440 -212455.6671 18444.5388 0.0000 0.0000 34837.4733 -154849.5908 302.1286 -189687.0642 -154756.3365 300.5167 190.4444 221.6598 561970.5624 -0.6795 -0.6592 PRESSURE: 8835000 3.55108 41.7037 -102.681 41.7022 -147.419 92.9914 -102.681 92.9916 -33.2527 GPRESSURE: 8835000 30.0767 28.601 -95.1605 33.356 -97.3665 61.7956 -65.6804 54.3104 -6.28511 PRESSAVG: 8835000 0.698768 7.97841 21.0516 7.97844 -1.98678 -11.1234 21.0516 -11.1234 13.9649 GPRESSAVG: 8835000 0.963608 8.18634 20.6432 7.70901 -2.3727 -11.6147 21.2329 -10.9401 13.8912 TIMING: 8835000 CPU: 22980.6, 0.002567/step Wall: 22980.6, 0.002567/step, 0.830709 hours remaining, 211.472656 MB of memory in use. ENERGY: 8835000 560.7905 1803.1715 1721.2162 105.5850 -212084.6062 18156.3675 0.0000 0.0000 34735.6222 -155001.8533 301.2453 -189737.4755 -154915.5057 300.6245 -59.0402 -24.5249 562702.0022 4.2256 4.1607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8835000 WRITING COORDINATES TO DCD FILE MD.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 -3.36598 111.983 -120.764 111.983 -214.839 -9.29102 -120.762 -9.28934 -135.322 GPRESSURE: 8836000 44.921 124.13 -138.536 86.5184 -189.692 -0.989435 -127.92 -18.8058 -108.074 PRESSAVG: 8836000 19.515 -15.1907 -10.5067 -15.1907 -1.50098 -1.98425 -10.5067 -1.98426 8.11462 GPRESSAVG: 8836000 19.5681 -15.4149 -10.0125 -15.1214 -1.43086 -1.58619 -10.7023 -1.82733 8.00451 TIMING: 8836000 CPU: 22983.2, 0.00258696/step Wall: 22983.2, 0.00258696/step, 0.836449 hours remaining, 211.472656 MB of memory in use. ENERGY: 8836000 612.9021 1781.3791 1737.0660 91.8094 -212378.0830 18121.3453 0.0000 0.0000 34529.1043 -155504.4769 299.4543 -190033.5812 -155404.5799 299.1998 -117.8422 -84.2816 560749.9266 8.7095 8.7139 LDB: ============= START OF LOAD BALANCING ============== 22987.2 LDB: ============== END OF LOAD BALANCING =============== 22987.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22987.2 LDB: ============= START OF LOAD BALANCING ============== 22987.5 LDB: Largest compute 5842 load 0.025786 is 21.6% of average load 0.119193 LDB: Average compute 0.001332 is 1.1% of average load 0.119193 LDB: TIME 22987.5 LOAD: AVG 0.119193 MAX 0.16685 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.344 MB LDB: TIME 22987.5 LOAD: AVG 0.119193 MAX 0.16685 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: TIME 22987.5 LOAD: AVG 0.119193 MAX 0.16685 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22987.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22987.5 PRESSURE: 8837000 -37.0988 92.2131 -156.499 92.2121 121.611 -50.2819 -156.5 -50.2822 -146.881 GPRESSURE: 8837000 -13.5465 -42.4973 -198.754 63.1453 116.469 23.5672 -69.5291 -137.266 -62.649 PRESSAVG: 8837000 -1.29393 3.09963 13.3996 3.09966 -29.8625 9.37019 13.3996 9.37018 9.01284 GPRESSAVG: 8837000 -1.39242 2.68323 13.2496 3.08686 -29.8329 9.51229 13.8599 9.15076 9.20473 TIMING: 8837000 CPU: 22985.8, 0.00258597/step Wall: 22985.8, 0.00258597/step, 0.835411 hours remaining, 210.585938 MB of memory in use. ENERGY: 8837000 607.5117 1756.4173 1712.4580 111.8283 -212687.8721 18396.8261 0.0000 0.0000 34195.6239 -155907.2068 296.5622 -190102.8307 -155812.5915 298.0427 -20.7898 13.4246 560988.1272 -7.3812 -7.3402 PRESSURE: 8838000 -5.79895 -53.4061 19.4093 -53.4048 -212.89 50.5577 19.4097 50.5581 -54.6907 GPRESSURE: 8838000 15.8423 -22.4415 22.5751 12.6173 -187.621 80.3173 74.1719 125.021 11.1118 PRESSAVG: 8838000 -27.012 -10.5789 -9.02062 -10.5789 29.0615 18.4229 -9.0206 18.4229 19.8848 GPRESSAVG: 8838000 -27.251 -10.0559 -9.30244 -10.3636 29.1056 18.0504 -9.42802 18.5282 19.9307 TIMING: 8838000 CPU: 22988.3, 0.00257709/step Wall: 22988.3, 0.00257709/step, 0.831828 hours remaining, 210.789062 MB of memory in use. ENERGY: 8838000 615.0665 1780.0869 1709.2452 101.0540 -212507.5392 18259.8984 0.0000 0.0000 34375.5965 -155666.5916 298.1230 -190042.1881 -155568.5652 298.3116 -91.1266 -53.5557 562756.0434 7.3115 7.2618 PRESSURE: 8839000 63.1415 27.574 -39.9419 27.5738 -13.5376 158.172 -39.9427 158.173 -58.0504 GPRESSURE: 8839000 109.698 85.7126 -76.6025 11.0791 70.2541 69.3423 -114.192 132.882 -81.7566 PRESSAVG: 8839000 -3.84622 1.20174 -7.69417 1.20176 19.1996 -4.57739 -7.69416 -4.57738 0.661834 GPRESSAVG: 8839000 -3.77461 1.16386 -7.61421 0.576837 19.2714 -4.77648 -7.74687 -4.93949 0.518366 TIMING: 8839000 CPU: 22990.9, 0.00258001/step Wall: 22990.9, 0.00258001/step, 0.832055 hours remaining, 210.789062 MB of memory in use. ENERGY: 8839000 609.3406 1772.9672 1712.6455 97.7609 -212498.0369 18298.7508 0.0000 0.0000 34279.8513 -155726.7207 297.2926 -190006.5720 -155636.5413 298.3017 -2.8155 32.7319 561519.4156 5.3384 5.3384 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 8840000 242.895 -71.8834 -162.661 -71.8827 380.792 38.0948 -162.662 38.095 273.241 GPRESSURE: 8840000 308.317 -66.1374 -146.237 -33.681 397.115 102.275 -139.747 62.724 283.068 PRESSAVG: 8840000 -9.62511 -19.2584 22.862 -19.2585 17.7043 -16.5872 22.862 -16.5872 11.5038 GPRESSAVG: 8840000 -9.366 -18.8099 22.8446 -19.2388 17.28 -16.2089 23.0937 -16.364 11.7816 TIMING: 8840000 CPU: 22993.5, 0.00259777/step Wall: 22993.5, 0.00259777/step, 0.837059 hours remaining, 210.789062 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: 8840000 562.3888 1812.9631 1712.8957 91.8344 -213053.2193 18722.3511 0.0000 0.0000 34676.9687 -155473.8176 300.7367 -190150.7863 -155384.0619 298.1688 298.9761 329.4999 562061.6292 6.5277 6.5652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8840000 LDB: ============= START OF LOAD BALANCING ============== 22997.6 LDB: ============== END OF LOAD BALANCING =============== 22997.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22997.6 LDB: ============= START OF LOAD BALANCING ============== 22997.8 LDB: Largest compute 5842 load 0.026104 is 21.9% of average load 0.119151 LDB: Average compute 0.001332 is 1.1% of average load 0.119151 LDB: TIME 22997.8 LOAD: AVG 0.119151 MAX 0.168328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 22997.8 LOAD: AVG 0.119151 MAX 0.168328 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: TIME 22997.8 LOAD: AVG 0.119151 MAX 0.168328 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22997.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22997.8 PRESSURE: 8841000 -248.956 24.1711 -53.8855 24.171 -225.761 -93.2781 -53.8848 -93.2781 -136.229 GPRESSURE: 8841000 -201.028 25.1448 -26.759 44.0042 -232.166 -130.789 -10.1533 -11.1297 -81.6452 PRESSAVG: 8841000 -34.627 -4.19185 -1.96667 -4.19185 19.3228 36.3465 -1.96669 36.3465 -1.2991 GPRESSAVG: 8841000 -34.5822 -4.86647 -2.42087 -3.96489 19.837 36.897 -1.41356 36.3308 -1.53713 TIMING: 8841000 CPU: 22996.1, 0.00259251/step Wall: 22996.1, 0.00259251/step, 0.834644 hours remaining, 213.929688 MB of memory in use. ENERGY: 8841000 617.8694 1785.8166 1733.6927 102.7397 -211892.0620 18003.7237 0.0000 0.0000 34592.7784 -155055.4417 300.0065 -189648.2201 -154964.2728 299.6034 -203.6488 -171.6129 562756.9989 -5.5344 -5.4275 PRESSURE: 8842000 -40.8688 126.559 89.365 126.559 80.3457 -31.9682 89.3629 -31.9685 72.9567 GPRESSURE: 8842000 -6.75169 182.902 71.1676 61.1405 133.265 55.5503 106.142 -88.78 77.3406 PRESSAVG: 8842000 -29.2325 24.4184 1.61286 24.4184 17.5323 1.38292 1.61284 1.38292 2.93141 GPRESSAVG: 8842000 -28.8861 24.9163 2.05114 23.8328 17.28 0.646691 1.2158 1.5399 3.10407 TIMING: 8842000 CPU: 22998.7, 0.00256674/step Wall: 22998.7, 0.00256674/step, 0.825634 hours remaining, 214.128906 MB of memory in use. ENERGY: 8842000 597.7414 1809.4769 1711.3481 110.5015 -212498.6898 18404.7123 0.0000 0.0000 34644.9839 -155219.9256 300.4593 -189864.9095 -155133.9040 299.4500 37.4778 67.9514 562074.1299 -2.9229 -2.8340 PRESSURE: 8843000 -147.049 7.30059 57.7947 7.30045 195.755 -143.568 57.7942 -143.569 -134.105 GPRESSURE: 8843000 -89.2068 59.1643 29.9993 -7.60655 205.804 -205.812 118.654 -124.757 -97.7694 PRESSAVG: 8843000 3.77041 17.602 38.8653 17.602 24.3399 33.5745 38.8654 33.5745 -11.5985 GPRESSAVG: 8843000 3.66563 17.6168 38.8076 18.3653 24.3343 33.9297 39.133 33.6086 -11.4342 TIMING: 8843000 CPU: 23001.2, 0.00257185/step Wall: 23001.2, 0.00257185/step, 0.826563 hours remaining, 214.128906 MB of memory in use. ENERGY: 8843000 586.5238 1787.2550 1730.4425 107.6838 -212297.8111 18042.8329 0.0000 0.0000 34716.5227 -155326.5504 301.0797 -190043.0731 -155229.6597 299.6465 -28.4663 6.2758 561118.2565 5.5039 5.5219 PRESSURE: 8844000 177.238 -3.7163 41.4555 -3.71593 -233.094 6.20357 41.4551 6.20492 123.473 GPRESSURE: 8844000 176.596 -60.7783 96.1999 -7.53331 -195.815 -69.9357 -40.2026 -8.3525 182.673 PRESSAVG: 8844000 -26.4117 -2.30186 -2.76376 -2.30188 22.6253 32.3156 -2.76376 32.3157 1.16345 GPRESSAVG: 8844000 -26.5226 -2.30714 -3.15423 -2.39419 23.0266 32.06 -2.67306 32.1041 1.23942 TIMING: 8844000 CPU: 23003.8, 0.00258119/step Wall: 23003.8, 0.00258119/step, 0.828847 hours remaining, 214.128906 MB of memory in use. ENERGY: 8844000 566.0149 1764.4567 1735.6182 95.7206 -212103.8895 18071.1322 0.0000 0.0000 34428.4301 -155442.5168 298.5812 -189870.9469 -155355.1355 298.6810 22.5390 54.4844 562467.6999 -0.8743 -0.7522 LDB: ============= START OF LOAD BALANCING ============== 23007.9 LDB: ============== END OF LOAD BALANCING =============== 23007.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23007.9 LDB: ============= START OF LOAD BALANCING ============== 23008.1 LDB: Largest compute 5842 load 0.024688 is 20.7% of average load 0.119235 LDB: Average compute 0.001333 is 1.1% of average load 0.119235 LDB: TIME 23008.1 LOAD: AVG 0.119235 MAX 0.167917 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.395 MB LDB: TIME 23008.1 LOAD: AVG 0.119235 MAX 0.167917 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: TIME 23008.1 LOAD: AVG 0.119235 MAX 0.167917 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: ============== END OF LOAD BALANCING =============== 23008.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23008.1 PRESSURE: 8845000 -34.0521 -15.1791 76.3313 -15.1793 -331.814 23.0624 76.3309 23.0622 194.053 GPRESSURE: 8845000 51.1677 54.556 119.75 -5.51931 -286.375 -138.34 -42.4542 101.651 162.131 PRESSAVG: 8845000 -2.11325 -11.8373 1.04752 -11.8372 7.53735 -9.56318 1.04756 -9.56316 1.81969 GPRESSAVG: 8845000 -2.00362 -12.0962 1.01187 -11.9336 7.67779 -9.53944 0.983633 -9.2988 1.60307 TIMING: 8845000 CPU: 23006.4, 0.0025847/step Wall: 23006.4, 0.0025847/step, 0.829259 hours remaining, 212.894531 MB of memory in use. ENERGY: 8845000 594.5847 1725.5727 1756.9281 109.7033 -212181.9453 18158.0994 0.0000 0.0000 34445.4328 -155391.6244 298.7287 -189837.0572 -155298.5006 298.8746 -57.2708 -24.3588 563984.9689 2.4146 2.4257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8845000 WRITING COORDINATES TO DCD FILE MD.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 325.093 90.2479 -116.703 90.2481 304.272 -47.5828 -116.703 -47.5824 67.7343 GPRESSURE: 8846000 353.383 147.197 -103.84 84.4226 312.982 -29.7223 -98.9643 -83.6743 135.576 PRESSAVG: 8846000 0.376048 -22.5648 -10.4578 -22.5648 -11.7911 -12.9837 -10.4578 -12.9837 11.1452 GPRESSAVG: 8846000 0.453792 -22.2273 -10.0585 -22.8481 -11.8047 -12.8158 -10.6455 -13.3656 11.2292 TIMING: 8846000 CPU: 23009, 0.00263359/step Wall: 23009, 0.00263359/step, 0.844213 hours remaining, 213.152344 MB of memory in use. ENERGY: 8846000 599.0637 1799.8837 1723.3068 97.7338 -212630.0385 18684.0264 0.0000 0.0000 34456.9818 -155269.0424 298.8288 -189726.0242 -155174.1768 299.0410 232.3662 267.3137 561587.8158 -0.0900 -0.0406 PRESSURE: 8847000 30.5662 -30.4206 -217.113 -30.4227 8.14006 -153.752 -217.115 -153.751 -49.5227 GPRESSURE: 8847000 118.484 -85.522 -198.504 70.1843 5.64815 -242.415 -225.729 -61.8952 -45.847 PRESSAVG: 8847000 8.50265 -6.10872 19.5696 -6.10867 -4.96118 -10.8838 19.5696 -10.8838 -2.03191 GPRESSAVG: 8847000 8.82543 -6.11393 19.3047 -5.80267 -4.98749 -10.7038 19.6481 -10.7062 -2.27695 TIMING: 8847000 CPU: 23011.6, 0.00257428/step Wall: 23011.6, 0.00257428/step, 0.824485 hours remaining, 213.152344 MB of memory in use. ENERGY: 8847000 576.1976 1837.4518 1704.6913 101.5153 -212714.7422 18372.7923 0.0000 0.0000 34703.2614 -155418.8327 300.9647 -190122.0940 -155331.3866 299.4130 -3.6055 26.0951 561420.7487 0.5032 0.5203 PRESSURE: 8848000 -150.39 -117.985 79.9443 -117.984 -185.972 11.1971 79.9436 11.1972 -66.4551 GPRESSURE: 8848000 -141.584 -101.132 110.723 -106.002 -124.02 53.5989 53.0349 -13.6382 -38.284 PRESSAVG: 8848000 -30.1516 -3.44992 6.0997 -3.44989 -14.0461 -23.9653 6.09972 -23.9653 28.5775 GPRESSAVG: 8848000 -30.4529 -3.21297 6.30496 -3.92634 -14.1705 -23.4801 5.85343 -24.0755 28.8512 TIMING: 8848000 CPU: 23014.2, 0.00257279/step Wall: 23014.2, 0.00257279/step, 0.823294 hours remaining, 213.152344 MB of memory in use. ENERGY: 8848000 609.2418 1787.5401 1755.9984 94.8533 -211943.7670 17925.4867 0.0000 0.0000 34424.9671 -155345.6796 298.5512 -189770.6467 -155251.5574 299.1148 -134.2722 -101.2961 562104.8027 -5.2067 -5.2574 LDB: ============= START OF LOAD BALANCING ============== 23018.2 LDB: ============== END OF LOAD BALANCING =============== 23018.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23018.2 LDB: ============= START OF LOAD BALANCING ============== 23018.5 LDB: Largest compute 5840 load 0.024482 is 20.5% of average load 0.119255 LDB: Average compute 0.001336 is 1.1% of average load 0.119255 LDB: TIME 23018.5 LOAD: AVG 0.119255 MAX 0.167331 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.34 MB LDB: TIME 23018.5 LOAD: AVG 0.119255 MAX 0.167331 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: TIME 23018.5 LOAD: AVG 0.119255 MAX 0.167331 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23018.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23018.5 PRESSURE: 8849000 41.4996 85.5215 101.604 85.5216 -13.3503 69.8894 101.604 69.8872 -195.89 GPRESSURE: 8849000 70.1085 84.6729 40.243 95.3772 -7.26271 104.772 17.5704 17.7515 -133.301 PRESSAVG: 8849000 -20.574 20.475 2.38509 20.4751 8.91824 -42.062 2.38506 -42.062 29.1558 GPRESSAVG: 8849000 -20.2253 19.9417 2.57574 21.0591 8.85534 -42.7482 2.47332 -41.9372 28.7951 TIMING: 8849000 CPU: 23016.8, 0.00258943/step Wall: 23016.8, 0.00258943/step, 0.827898 hours remaining, 211.351562 MB of memory in use. ENERGY: 8849000 612.4597 1773.4520 1768.9530 93.6722 -212255.9598 18033.5904 0.0000 0.0000 34394.5414 -155579.2909 298.2873 -189973.8323 -155484.6460 298.6239 -55.9135 -23.4850 562772.9599 5.8334 5.8084 PRESSURE: 8850000 -77.89 53.4543 59.4969 53.4537 6.20924 -41.5213 59.4965 -41.5222 -222.115 GPRESSURE: 8850000 -57.6685 -42.4873 27.7276 102.28 21.53 -46.0998 39.6423 -44.7405 -150.905 PRESSAVG: 8850000 -15.0943 -12.6085 -10.3778 -12.6085 -25.5866 -29.1699 -10.3778 -29.1699 28.295 GPRESSAVG: 8850000 -14.9763 -12.162 -10.0326 -13.3195 -25.6139 -29.0916 -10.5021 -29.0798 28.3471 TIMING: 8850000 CPU: 23019.4, 0.0025747/step Wall: 23019.4, 0.0025747/step, 0.822473 hours remaining, 211.351562 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: 8850000 614.3086 1783.6835 1742.4670 91.8028 -212645.8930 18279.7506 0.0000 0.0000 34652.2103 -155481.6701 300.5219 -190133.8804 -155387.2746 298.7942 -97.9320 -62.3480 562143.2963 -4.1286 -4.0810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8850000 WRITING COORDINATES TO DCD FILE MD.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 -190.745 -114.487 -47.5784 -114.486 35.1247 46.4062 -47.579 46.4047 -160.273 GPRESSURE: 8851000 -208.475 -72.1633 -235.635 -185.856 100.583 -60.2862 85.2105 -2.3757 -119.765 PRESSAVG: 8851000 1.09308 10.9143 -6.35205 10.9143 13.9921 9.29787 -6.35202 9.29782 6.71189 GPRESSAVG: 8851000 0.604571 10.6402 -6.66117 10.9518 14.1703 9.42529 -6.05872 9.49511 6.86027 TIMING: 8851000 CPU: 23021.9, 0.00258752/step Wall: 23021.9, 0.00258752/step, 0.825851 hours remaining, 211.476562 MB of memory in use. ENERGY: 8851000 611.8202 1769.3661 1716.8738 95.5165 -212581.2541 18199.8473 0.0000 0.0000 34609.2743 -155578.5558 300.1496 -190187.8301 -155481.0195 299.3438 -105.2977 -75.8858 562717.8332 7.2657 7.2117 PRESSURE: 8852000 85.3194 -11.1306 159.042 -11.1309 -151.837 71.6296 159.042 71.63 -69.6128 GPRESSURE: 8852000 70.1687 31.8832 142.374 -55.0153 -127.114 52.5892 156.339 76.8206 16.1138 PRESSAVG: 8852000 -12.0517 6.33861 -5.68667 6.33857 -23.6441 11.8328 -5.68667 11.8327 31.3665 GPRESSAVG: 8852000 -11.6533 6.54721 -5.50202 6.14566 -23.6397 11.8272 -5.90525 11.5306 31.1796 TIMING: 8852000 CPU: 23024.5, 0.00256723/step Wall: 23024.5, 0.00256723/step, 0.818662 hours remaining, 211.476562 MB of memory in use. ENERGY: 8852000 597.9198 1783.4673 1721.1276 107.0442 -212892.6638 18314.9465 0.0000 0.0000 34453.4722 -155914.6861 298.7984 -190368.1583 -155823.7843 298.5997 -45.3767 -13.6107 561118.0854 -1.4431 -1.3711 LDB: ============= START OF LOAD BALANCING ============== 23028.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23028.5 LDB: =============== DONE WITH MIGRATION ================ 23028.5 LDB: ============= START OF LOAD BALANCING ============== 23028.8 LDB: Largest compute 5842 load 0.026017 is 21.8% of average load 0.119147 LDB: Average compute 0.001336 is 1.1% of average load 0.119147 LDB: TIME 23028.8 LOAD: AVG 0.119147 MAX 0.166996 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.762 MB LDB: TIME 23028.8 LOAD: AVG 0.119147 MAX 0.166996 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.762 MB LDB: TIME 23028.8 LOAD: AVG 0.119147 MAX 0.166996 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.762 MB LDB: ============== END OF LOAD BALANCING =============== 23028.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23028.8 PRESSURE: 8853000 18.0308 18.6417 12.4283 18.6413 -2.92536 -133.888 12.4276 -133.888 170.001 GPRESSURE: 8853000 90.9033 59.9026 -47.8257 9.94004 -21.0338 -107.192 77.2472 -104.512 210.093 PRESSAVG: 8853000 23.7578 20.4355 -7.35156 20.4355 -7.6805 -16.8345 -7.35152 -16.8345 11.7701 GPRESSAVG: 8853000 23.74 20.2043 -7.93683 20.5764 -7.74885 -17.1965 -7.14039 -16.8466 12.0996 TIMING: 8853000 CPU: 23027.1, 0.0025889/step Wall: 23027.1, 0.0025889/step, 0.824854 hours remaining, 211.417969 MB of memory in use. ENERGY: 8853000 563.3311 1774.8137 1698.7995 101.5610 -212575.2675 18239.1736 0.0000 0.0000 34403.3218 -155794.2667 298.3634 -190197.5885 -155702.5365 297.4795 61.7021 93.3209 559525.1125 9.2825 9.3636 PRESSURE: 8854000 145.679 -45.4891 -42.5888 -45.4902 -144.562 -25.9379 -42.5884 -25.9379 -190.82 GPRESSURE: 8854000 163.082 -29.0551 -98.0807 -72.1621 -109.081 -5.06538 -26.3377 -43.9879 -152.856 PRESSAVG: 8854000 -13.2255 -7.00432 -1.93902 -7.00435 15.1861 -15.8496 -1.939 -15.8497 -1.81458 GPRESSAVG: 8854000 -13.4251 -7.11161 -1.19929 -6.64753 15.2839 -15.6702 -1.93781 -15.8149 -2.0885 TIMING: 8854000 CPU: 23029.7, 0.00257482/step Wall: 23029.7, 0.00257482/step, 0.819649 hours remaining, 211.488281 MB of memory in use. ENERGY: 8854000 623.3343 1822.7600 1727.9498 103.5470 -212616.4070 18222.1507 0.0000 0.0000 34699.3577 -155417.3073 300.9308 -190116.6650 -155315.5013 299.0036 -63.2345 -32.9516 562075.9624 0.0487 -0.0765 PRESSURE: 8855000 -178.645 81.2212 -42.1951 81.2204 -190.517 85.3558 -42.1954 85.3551 -61.0302 GPRESSURE: 8855000 -142.772 132.367 -106.826 61.1806 -195.289 82.9043 -21.5738 116.501 10.4983 PRESSAVG: 8855000 -14.2954 -23.3396 -1.30016 -23.3396 34.0812 23.5932 -1.30018 23.5932 -16.1895 GPRESSAVG: 8855000 -14.2116 -23.1074 -1.50265 -23.6267 34.265 23.6773 -1.39281 23.388 -16.3644 TIMING: 8855000 CPU: 23032.3, 0.00258097/step Wall: 23032.3, 0.00258097/step, 0.820892 hours remaining, 211.488281 MB of memory in use. ENERGY: 8855000 586.4345 1790.3286 1717.6711 105.6340 -212344.5023 17962.1572 0.0000 0.0000 34588.8521 -155593.4247 299.9725 -190182.2768 -155503.6122 299.0052 -143.3974 -109.1878 560514.6408 1.1988 1.2297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8855000 WRITING COORDINATES TO DCD FILE MD.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 -355.096 67.3126 -188.601 67.3139 -125.207 -150.373 -188.602 -150.373 -66.8564 GPRESSURE: 8856000 -310.309 123.373 -189.793 44.7826 -134.623 -121.284 -150.28 -90.2339 -4.93843 PRESSAVG: 8856000 27.2171 27.258 -0.207744 27.258 -15.2886 -1.9751 -0.207769 -1.97509 -2.93601 GPRESSAVG: 8856000 27.248 27.2163 -0.00189979 27.5313 -15.1962 -1.39344 -0.301302 -1.89826 -2.66225 TIMING: 8856000 CPU: 23034.8, 0.00258873/step Wall: 23034.8, 0.00258873/step, 0.822641 hours remaining, 211.488281 MB of memory in use. ENERGY: 8856000 561.6382 1812.7844 1722.6343 82.2606 -212179.6944 17998.5162 0.0000 0.0000 34426.6608 -155575.2000 298.5659 -190001.8607 -155471.7516 298.7711 -182.3867 -149.9568 561811.4850 2.9975 3.1298 LDB: ============= START OF LOAD BALANCING ============== 23038.9 LDB: ============== END OF LOAD BALANCING =============== 23038.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23038.9 LDB: ============= START OF LOAD BALANCING ============== 23039.1 LDB: Largest compute 5841 load 0.025684 is 21.5% of average load 0.119202 LDB: Average compute 0.001339 is 1.1% of average load 0.119202 LDB: TIME 23039.1 LOAD: AVG 0.119202 MAX 0.166683 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 23039.1 LOAD: AVG 0.119202 MAX 0.166683 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 23039.1 LOAD: AVG 0.119202 MAX 0.166683 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23039.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23039.1 PRESSURE: 8857000 229.041 -127.277 -94.6071 -127.277 145.976 -137.184 -94.6058 -137.185 -287.069 GPRESSURE: 8857000 289.795 -135.832 -81.6308 -127.291 200.959 -89.8083 -53.7548 -109.475 -307.36 PRESSAVG: 8857000 7.12424 28.7083 9.29921 28.7083 25.3762 5.11035 9.29921 5.11034 -40.9094 GPRESSAVG: 8857000 7.44343 28.9096 9.42918 28.2803 25.2128 4.79331 9.37475 5.15248 -40.9159 TIMING: 8857000 CPU: 23037.4, 0.00258862/step Wall: 23037.4, 0.00258862/step, 0.821885 hours remaining, 210.386719 MB of memory in use. ENERGY: 8857000 586.8668 1815.6772 1714.7565 98.0619 -212819.9182 18480.6957 0.0000 0.0000 34455.5911 -155668.2692 298.8168 -190123.8602 -155571.2999 298.9035 29.3160 61.1311 561667.8665 -2.8030 -2.7532 PRESSURE: 8858000 265.264 62.8152 2.07102 62.815 33.525 -148.144 2.07222 -148.144 -61.0785 GPRESSURE: 8858000 221.649 56.2199 -27.2765 110.688 93.4539 -96.2627 55.4642 -119.577 7.47029 PRESSAVG: 8858000 -4.69324 -51.0488 -10.9494 -51.0487 -4.10679 1.66925 -10.9493 1.66922 12.7965 GPRESSAVG: 8858000 -4.99967 -50.945 -11.08 -50.4432 -3.94511 1.44527 -10.8419 1.74733 12.6538 TIMING: 8858000 CPU: 23040, 0.00257826/step Wall: 23040, 0.00257826/step, 0.817882 hours remaining, 210.589844 MB of memory in use. ENERGY: 8858000 603.3744 1758.7775 1710.7818 108.6516 -212790.9349 18565.2188 0.0000 0.0000 34449.0865 -155595.0443 298.7603 -190044.1308 -155502.4438 298.2408 79.2368 107.5245 562635.1509 1.3321 1.2363 PRESSURE: 8859000 -237.985 7.2122 81.6818 7.21359 -207.805 -35.632 81.6817 -35.632 23.821 GPRESSURE: 8859000 -240.178 4.59102 224.48 11.0072 -128.743 -64.1328 89.7761 -24.2317 41.4764 PRESSAVG: 8859000 -22.5136 -11.7443 -10.0661 -11.7443 25.8214 -3.83126 -10.0661 -3.83131 -10.3121 GPRESSAVG: 8859000 -22.415 -11.6163 -10.3689 -12.1404 25.63 -3.8031 -10.1286 -3.55589 -10.3531 TIMING: 8859000 CPU: 23042.6, 0.00257661/step Wall: 23042.6, 0.00257661/step, 0.816641 hours remaining, 210.589844 MB of memory in use. ENERGY: 8859000 595.8108 1805.2209 1718.3786 99.9359 -212190.7022 18129.4625 0.0000 0.0000 34407.2278 -155434.6657 298.3973 -189841.8935 -155338.7402 299.1597 -140.6562 -109.1481 562662.8652 -2.3348 -2.3794 PRESSURE: 8860000 57.9972 3.52584 -33.9559 3.52501 -53.4885 -51.7772 -33.9568 -51.776 43.2669 GPRESSURE: 8860000 145.761 54.7479 15.8981 97.6289 -87.3944 -93.9349 22.4132 52.1113 83.5156 PRESSAVG: 8860000 49.631 -0.0820597 13.5026 -0.0820528 -32.3526 27.9945 13.5026 27.9946 -13.9142 GPRESSAVG: 8860000 49.2974 -0.210356 14.0165 -0.254481 -32.1061 28.0723 13.5852 28.0409 -13.7454 TIMING: 8860000 CPU: 23045.2, 0.00257369/step Wall: 23045.2, 0.00257369/step, 0.815001 hours remaining, 210.589844 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: 8860000 581.9688 1816.8388 1742.4935 99.2361 -212766.9601 18400.1755 0.0000 0.0000 34567.8990 -155558.3484 299.7907 -190126.2474 -155463.8909 299.2638 15.9252 47.2941 561586.1277 1.1214 1.1486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8860000 WRITING COORDINATES TO DCD FILE MD.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 ============== 23049.3 LDB: ============== END OF LOAD BALANCING =============== 23049.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23049.3 LDB: ============= START OF LOAD BALANCING ============== 23049.5 LDB: Largest compute 5842 load 0.025064 is 21.0% of average load 0.119177 LDB: Average compute 0.001335 is 1.1% of average load 0.119177 LDB: TIME 23049.5 LOAD: AVG 0.119177 MAX 0.163162 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.93 MB LDB: TIME 23049.5 LOAD: AVG 0.119177 MAX 0.163162 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: TIME 23049.5 LOAD: AVG 0.119177 MAX 0.163162 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23049.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23049.5 PRESSURE: 8861000 204.449 -14.3415 94.1097 -14.341 288.96 13.6476 94.1094 13.6488 6.33459 GPRESSURE: 8861000 246.288 -46.6534 104.826 -4.24167 311.187 -24.6909 141.001 -79.6867 37.1958 PRESSAVG: 8861000 13.9669 45.8161 -8.80956 45.8162 -7.48967 14.7307 -8.80958 14.7307 -17.7733 GPRESSAVG: 8861000 14.2543 46.085 -8.84255 45.6618 -7.78862 15.0358 -9.49703 14.7049 -17.9372 TIMING: 8861000 CPU: 23047.8, 0.0026379/step Wall: 23047.8, 0.0026379/step, 0.834603 hours remaining, 211.929688 MB of memory in use. ENERGY: 8861000 582.9498 1784.1443 1741.4423 95.2391 -212600.0829 18502.9326 0.0000 0.0000 34466.1614 -155427.2134 298.9084 -189893.3748 -155324.6964 299.2505 166.5812 198.2235 562213.4186 -3.7654 -3.8238 PRESSURE: 8862000 177.928 36.308 63.1895 36.3086 -70.0418 103.06 63.189 103.061 308.652 GPRESSURE: 8862000 206.473 30.9242 40.5134 9.58577 -53.4041 40.5915 32.9948 119.375 353.474 PRESSAVG: 8862000 -7.74231 3.52349 -10.5846 3.5235 16.7627 -8.0088 -10.5846 -8.00878 -9.93609 GPRESSAVG: 8862000 -7.80522 3.51225 -10.7533 3.57006 16.789 -8.11997 -10.1333 -8.12472 -10.104 TIMING: 8862000 CPU: 23050.4, 0.00256682/step Wall: 23050.4, 0.00256682/step, 0.8114 hours remaining, 211.929688 MB of memory in use. ENERGY: 8862000 617.3848 1832.1550 1714.4818 108.7185 -212884.1501 18531.5837 0.0000 0.0000 34575.7434 -155504.0828 299.8588 -190079.8262 -155415.1440 299.4952 138.8459 168.8476 561297.6423 -0.3052 -0.3734 PRESSURE: 8863000 -34.0535 -36.0583 -47.1434 -36.0592 -135.096 -127.827 -47.1431 -127.826 -95.3846 GPRESSURE: 8863000 -5.97515 -122.83 -91.7337 29.2715 -85.6412 -154.372 -60.8162 -99.1323 -64.3891 PRESSAVG: 8863000 4.40765 22.7098 -4.95273 22.7097 7.46829 -17.1774 -4.95268 -17.1774 -5.50415 GPRESSAVG: 8863000 4.2023 22.592 -5.00745 22.653 7.55071 -17.1608 -4.79096 -17.1873 -5.44983 TIMING: 8863000 CPU: 23052.9, 0.00256831/step Wall: 23052.9, 0.00256831/step, 0.811157 hours remaining, 211.929688 MB of memory in use. ENERGY: 8863000 596.8466 1768.8069 1713.9893 91.1097 -211901.0723 17931.1404 0.0000 0.0000 34626.2508 -155172.9286 300.2968 -189799.1794 -155067.1833 299.2952 -88.1781 -52.0018 560853.8738 2.1239 2.1011 PRESSURE: 8864000 -139.596 -27.7572 17.5432 -27.7578 -339.428 166.164 17.5437 166.165 97.3434 GPRESSURE: 8864000 -90.2626 -93.7382 -7.06084 -27.0085 -291.324 242.666 60.6722 122.591 85.9523 PRESSAVG: 8864000 -6.13979 5.30475 -22.2637 5.30478 8.56022 -0.885778 -22.2637 -0.885754 3.54649 GPRESSAVG: 8864000 -5.62536 5.22015 -22.5893 5.05334 8.52295 -0.539854 -22.6115 -0.809422 3.30906 TIMING: 8864000 CPU: 23055.5, 0.00257863/step Wall: 23055.5, 0.00257863/step, 0.8137 hours remaining, 211.929688 MB of memory in use. ENERGY: 8864000 604.5125 1805.8889 1705.7925 110.7535 -212108.7597 18068.4561 0.0000 0.0000 34620.3475 -155193.0087 300.2456 -189813.3562 -155100.3789 299.7420 -127.2271 -98.5449 561554.6960 1.9890 2.0689 LDB: ============= START OF LOAD BALANCING ============== 23059.6 LDB: ============== END OF LOAD BALANCING =============== 23059.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23059.6 LDB: ============= START OF LOAD BALANCING ============== 23059.8 LDB: Largest compute 5841 load 0.025679 is 21.5% of average load 0.119233 LDB: Average compute 0.001331 is 1.1% of average load 0.119233 LDB: TIME 23059.8 LOAD: AVG 0.119233 MAX 0.166557 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.703 MB LDB: TIME 23059.8 LOAD: AVG 0.119233 MAX 0.166557 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: TIME 23059.8 LOAD: AVG 0.119233 MAX 0.166557 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.902 MB LDB: ============== END OF LOAD BALANCING =============== 23059.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23059.8 PRESSURE: 8865000 36.5825 146.309 28.5371 146.309 22.5248 -17.7586 28.5366 -17.7591 -44.8828 GPRESSURE: 8865000 85.0368 95.3751 77.6596 126.111 25.4624 85.1928 -47.1383 -54.5722 7.39879 PRESSAVG: 8865000 40.8112 19.5148 1.48659 19.5148 -44.9288 9.07337 1.48658 9.07344 7.74074 GPRESSAVG: 8865000 40.3652 20.1612 1.89119 19.4214 -44.8816 8.87363 1.42662 9.52283 7.84488 TIMING: 8865000 CPU: 23058.1, 0.002589/step Wall: 23058.1, 0.002589/step, 0.816254 hours remaining, 211.675781 MB of memory in use. ENERGY: 8865000 584.7636 1732.7593 1716.7512 104.1446 -212125.6282 18069.4796 0.0000 0.0000 34515.0650 -155402.6648 299.3325 -189917.7298 -155312.4578 299.4401 4.7415 39.2993 559046.6021 1.2077 1.1095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8865000 WRITING COORDINATES TO DCD FILE MD.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 -210.639 -50.7551 181.8 -50.7555 154.204 42.4628 181.8 42.4637 -252.545 GPRESSURE: 8866000 -172.522 24.0303 186.831 -105.599 140.927 -30.8854 129.39 -72.0388 -174.102 PRESSAVG: 8866000 30.6747 5.95111 -8.50446 5.95108 -12.8843 -12.9482 -8.50446 -12.9482 -3.87497 GPRESSAVG: 8866000 30.7593 5.25555 -8.27226 6.0339 -12.7585 -13.1152 -9.27425 -12.8973 -4.38161 TIMING: 8866000 CPU: 23060.7, 0.00259005/step Wall: 23060.7, 0.00259005/step, 0.815867 hours remaining, 211.675781 MB of memory in use. ENERGY: 8866000 587.6379 1790.6043 1712.3659 109.8840 -212403.7272 18175.0066 0.0000 0.0000 34378.6847 -155649.5437 298.1498 -190028.2284 -155552.6687 298.6369 -102.9935 -68.5658 561766.6941 4.6385 4.5397 PRESSURE: 8867000 131.533 -50.1785 67.5831 -50.1797 -141.682 -25.742 67.5832 -25.7408 -87.0371 GPRESSURE: 8867000 130.203 -52.7401 190.808 -80.7485 -91.524 -38.1585 77.8921 -120.047 -44.1826 PRESSAVG: 8867000 -27.1262 -7.72958 17.8015 -7.72959 70.3862 -1.73895 17.8014 -1.739 -43.1374 GPRESSAVG: 8867000 -27.3188 -7.81618 17.6571 -7.98179 70.345 -1.59743 18.5199 -2.00002 -42.9452 TIMING: 8867000 CPU: 23063.3, 0.002574/step Wall: 23063.3, 0.00257399/step, 0.810093 hours remaining, 211.675781 MB of memory in use. ENERGY: 8867000 607.0966 1757.2842 1743.5675 116.1493 -212035.5313 18214.8196 0.0000 0.0000 34411.1193 -155185.4948 298.4311 -189596.6141 -155089.8851 299.3682 -32.3953 -1.8347 560749.0040 0.0409 0.0270 PRESSURE: 8868000 85.6921 -98.9288 53.0021 -98.9299 170.705 142.902 53.0037 142.903 85.8545 GPRESSURE: 8868000 111.867 -128.234 -2.73583 -123.077 208.128 99.791 104.612 146.198 127.844 PRESSAVG: 8868000 18.0968 -18.3092 -17.9824 -18.3092 17.1119 41.3596 -17.9823 41.3596 -3.69683 GPRESSAVG: 8868000 18.0185 -18.2015 -18.0154 -18.2247 17.0442 41.6037 -18.068 41.3824 -3.84584 TIMING: 8868000 CPU: 23065.8, 0.00257217/step Wall: 23065.8, 0.00257217/step, 0.808803 hours remaining, 211.675781 MB of memory in use. ENERGY: 8868000 580.4401 1769.2050 1711.9860 94.9007 -212424.8242 18460.5336 0.0000 0.0000 34745.7996 -155061.9593 301.3336 -189807.7588 -154968.6980 299.7396 114.0837 149.2798 561645.4919 10.5040 10.4056 LDB: ============= START OF LOAD BALANCING ============== 23069.9 LDB: ============== END OF LOAD BALANCING =============== 23069.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23069.9 LDB: ============= START OF LOAD BALANCING ============== 23070.1 LDB: Largest compute 5841 load 0.026123 is 21.9% of average load 0.119185 LDB: Average compute 0.001339 is 1.1% of average load 0.119185 LDB: TIME 23070.1 LOAD: AVG 0.119185 MAX 0.165643 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.145 MB LDB: TIME 23070.1 LOAD: AVG 0.119185 MAX 0.165643 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: TIME 23070.1 LOAD: AVG 0.119185 MAX 0.165643 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23070.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23070.1 PRESSURE: 8869000 -54.3171 19.0571 -34.0561 19.0581 -134.608 25.568 -34.056 25.5668 105.121 GPRESSURE: 8869000 -45.1302 -39.7767 -81.4021 120.263 -124.99 -74.5749 -50.5616 101.579 177.431 PRESSAVG: 8869000 -12.9169 -22.8778 -19.7001 -22.8778 3.4949 -2.79532 -19.7001 -2.79536 -0.361484 GPRESSAVG: 8869000 -12.9273 -22.8981 -19.6958 -22.629 3.42165 -2.76445 -19.7188 -2.87191 -0.632969 TIMING: 8869000 CPU: 23068.4, 0.00258444/step Wall: 23068.4, 0.00258444/step, 0.811945 hours remaining, 211.726562 MB of memory in use. ENERGY: 8869000 564.6674 1749.2300 1727.4884 94.3318 -212250.2278 18150.0996 0.0000 0.0000 34575.9211 -155388.4895 299.8603 -189964.4106 -155301.3852 299.6424 -27.9348 2.4371 560916.9265 -3.2612 -3.3795 PRESSURE: 8870000 -177.369 -105.635 -124.628 -105.636 -159.926 -99.3195 -124.627 -99.3208 6.80069 GPRESSURE: 8870000 -154.92 -160.284 -104.355 -35.9852 -94.7401 -71.101 -109.775 -141.487 26.6662 PRESSAVG: 8870000 -29.6347 -4.57668 -20.6485 -4.5767 21.261 2.68409 -20.6485 2.68414 26.6197 GPRESSAVG: 8870000 -29.8242 -4.53992 -20.3402 -4.45145 21.5322 2.56163 -21.0534 3.14281 26.7157 TIMING: 8870000 CPU: 23071, 0.0025749/step Wall: 23071, 0.0025749/step, 0.808232 hours remaining, 211.726562 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: 8870000 599.3811 1717.3612 1720.4539 102.9917 -211956.8511 18165.5086 0.0000 0.0000 34226.8391 -155424.3155 296.8329 -189651.1546 -155329.0144 299.8189 -110.1649 -74.3313 562524.9456 6.0820 6.1413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8870000 WRITING VELOCITIES TO RESTART FILE AT STEP 8870000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8870000 WRITING COORDINATES TO RESTART FILE AT STEP 8870000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8871000 55.9343 -176.387 33.5097 -176.387 122.367 -28.25 33.511 -28.2487 -18.7351 GPRESSURE: 8871000 132.33 -80.1071 64.0075 -202.626 100.782 83.8933 46.9055 -41.2872 38.563 PRESSAVG: 8871000 -5.36764 -30.0374 -26.0188 -30.0374 -28.2608 8.69529 -26.0188 8.69528 34.5693 GPRESSAVG: 8871000 -5.11923 -29.935 -26.0974 -29.9978 -28.3772 8.65205 -25.6511 8.79531 34.6416 TIMING: 8871000 CPU: 23073.7, 0.00269018/step Wall: 23073.7, 0.00269018/step, 0.84367 hours remaining, 211.726562 MB of memory in use. ENERGY: 8871000 625.2792 1754.5983 1706.3475 93.9540 -212094.1102 18317.8856 0.0000 0.0000 34468.9942 -155127.0514 298.9330 -189596.0456 -155033.3090 299.7627 53.1887 90.5585 561590.3172 0.3136 0.3817 PRESSURE: 8872000 -166.139 86.3022 -126.04 86.3016 272.89 38.3921 -126.041 38.3923 -110.46 GPRESSURE: 8872000 -169.973 103.108 -216.847 70.0905 298.934 -1.40233 -55.0704 80.1878 -50.7758 PRESSAVG: 8872000 10.9899 -8.81036 8.85042 -8.81033 -2.16113 -9.50823 8.85043 -9.50823 0.735312 GPRESSAVG: 8872000 11.1648 -8.37728 8.78057 -9.13038 -2.36995 -9.83228 8.57248 -9.80675 0.969055 TIMING: 8872000 CPU: 23076.3, 0.00256919/step Wall: 23076.3, 0.00256919/step, 0.805013 hours remaining, 211.726562 MB of memory in use. ENERGY: 8872000 615.5902 1776.2175 1739.9088 101.7078 -212331.6194 18314.6194 0.0000 0.0000 34501.1297 -155282.4460 299.2117 -189783.5757 -155183.2275 300.1114 -1.2363 26.0619 561511.0616 3.1880 3.2546 LDB: ============= START OF LOAD BALANCING ============== 23080.3 LDB: ============== END OF LOAD BALANCING =============== 23080.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23080.3 LDB: ============= START OF LOAD BALANCING ============== 23080.6 LDB: Largest compute 5842 load 0.025693 is 21.6% of average load 0.119211 LDB: Average compute 0.001334 is 1.1% of average load 0.119211 LDB: TIME 23080.6 LOAD: AVG 0.119211 MAX 0.16543 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.969 MB LDB: TIME 23080.6 LOAD: AVG 0.119211 MAX 0.16543 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: TIME 23080.6 LOAD: AVG 0.119211 MAX 0.16543 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23080.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23080.6 PRESSURE: 8873000 -48.9429 47.5901 76.3346 47.591 -12.9429 -5.69237 76.3351 -5.69237 -234.977 GPRESSURE: 8873000 -12.823 -1.20932 91.4041 147.364 -31.2393 -66.4941 96.8095 -20.1494 -168.004 PRESSAVG: 8873000 -17.3834 -18.2664 1.63748 -18.2664 52.0108 7.49007 1.6375 7.49005 -15.8739 GPRESSAVG: 8873000 -17.1509 -19.0482 1.66033 -18.1372 51.8366 7.59149 1.95423 7.24146 -16.0148 TIMING: 8873000 CPU: 23078.8, 0.00258527/step Wall: 23078.8, 0.00258527/step, 0.809334 hours remaining, 213.835938 MB of memory in use. ENERGY: 8873000 629.0742 1755.2828 1738.2571 108.7840 -212328.1098 18277.0775 0.0000 0.0000 34438.4500 -155381.1842 298.6681 -189819.6341 -155283.8388 299.5675 -98.9543 -70.6888 562164.6687 6.2512 6.2237 PRESSURE: 8874000 -158.576 -89.5448 -23.9402 -89.5457 -236.112 -190.685 -23.9397 -190.684 -0.244607 GPRESSURE: 8874000 -100.248 -102.199 9.21472 -55.9313 -211.148 -214.028 -60.6217 -155.212 22.8512 PRESSAVG: 8874000 5.15944 -26.1818 -26.1195 -26.1818 5.71503 41.6149 -26.1195 41.6149 -26.4233 GPRESSAVG: 8874000 4.93265 -25.4254 -26.0022 -26.345 5.85858 41.6356 -26.3092 42.3548 -26.5884 TIMING: 8874000 CPU: 23081.4, 0.00257771/step Wall: 23081.4, 0.00257771/step, 0.806249 hours remaining, 213.835938 MB of memory in use. ENERGY: 8874000 613.8165 1797.9287 1757.3806 105.3870 -212205.7873 18183.4187 0.0000 0.0000 34580.2196 -155167.6364 299.8976 -189747.8560 -155073.8798 299.5041 -131.6439 -96.1818 562006.8740 -5.1830 -5.2657 WRITING COORDINATES TO DCD FILE MD.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: 8875000 251.074 -100.528 89.7135 -100.528 82.6553 -9.57471 89.7126 -9.57551 12.0882 GPRESSURE: 8875000 266.095 -128.806 35.3323 -51.6588 104.989 -45.2219 129.771 -18.6301 81.457 PRESSAVG: 8875000 -2.54725 -22.6834 -8.6265 -22.6834 1.82382 10.1765 -8.62651 10.1765 16.2936 GPRESSAVG: 8875000 -2.75745 -22.8288 -9.00172 -22.9882 1.99175 10.1691 -8.17838 9.78878 16.2827 TIMING: 8875000 CPU: 23084.3, 0.00290998/step Wall: 23084.3, 0.00290998/step, 0.90937 hours remaining, 213.835938 MB of memory in use. ENERGY: 8875000 606.1373 1804.9430 1744.2219 104.8073 -212070.7312 18418.1643 0.0000 0.0000 34478.5659 -154913.8915 299.0160 -189392.4574 -154827.7167 300.1679 115.2725 150.8472 562481.8948 5.1901 5.1723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8875000 PRESSURE: 8876000 113.196 -58.3197 100.476 -58.3193 -91.6531 233.767 100.476 233.766 37.8585 GPRESSURE: 8876000 100.488 28.1586 158.889 -87.9087 5.8794 297.207 15.2175 231.631 49.0744 PRESSAVG: 8876000 13.1888 -28.019 -17.8216 -28.019 0.494075 1.62341 -17.8216 1.62344 -4.88179 GPRESSAVG: 8876000 13.2709 -28.0878 -17.8179 -27.9988 0.577634 1.1572 -17.7006 2.23513 -4.72087 TIMING: 8876000 CPU: 23086.9, 0.00258108/step Wall: 23086.9, 0.00258108/step, 0.80587 hours remaining, 213.835938 MB of memory in use. ENERGY: 8876000 609.3228 1848.5334 1715.2523 105.8930 -212272.3724 18267.1531 0.0000 0.0000 34672.9220 -155053.2957 300.7016 -189726.2177 -154970.7852 300.0264 19.8004 51.8140 562385.7187 2.9337 3.0426 LDB: ============= START OF LOAD BALANCING ============== 23090.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23090.9 LDB: =============== DONE WITH MIGRATION ================ 23090.9 LDB: ============= START OF LOAD BALANCING ============== 23091.2 LDB: Largest compute 5841 load 0.025607 is 21.5% of average load 0.119265 LDB: Average compute 0.001338 is 1.1% of average load 0.119265 LDB: TIME 23091.2 LOAD: AVG 0.119265 MAX 0.165611 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212 MB LDB: TIME 23091.2 LOAD: AVG 0.119265 MAX 0.165611 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212 MB LDB: TIME 23091.2 LOAD: AVG 0.119265 MAX 0.165611 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23091.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23091.2 PRESSURE: 8877000 -72.326 173.613 -139.326 173.613 73.5588 -54.0723 -139.326 -54.0713 46.4661 GPRESSURE: 8877000 -39.0669 127.195 -112.231 155.416 75.3817 -79.7059 -150.884 -0.801856 114.191 PRESSAVG: 8877000 5.78486 -36.6195 -6.37184 -36.6195 -12.492 -10.1431 -6.37181 -10.1431 8.96811 GPRESSAVG: 8877000 5.90225 -36.5191 -5.93003 -36.5649 -12.6456 -9.71677 -7.00777 -10.4721 9.23575 TIMING: 8877000 CPU: 23089.5, 0.00258777/step Wall: 23089.5, 0.00258777/step, 0.80724 hours remaining, 210.839844 MB of memory in use. ENERGY: 8877000 598.9755 1841.5219 1714.6030 93.1184 -212708.1780 18315.2123 0.0000 0.0000 34461.8466 -155682.9003 298.8710 -190144.7469 -155597.4561 299.8822 15.8996 50.1688 560523.7094 0.7536 0.8308 PRESSURE: 8878000 329.414 -58.9251 19.3043 -58.9236 -230.27 37.706 19.3026 37.7042 -204.289 GPRESSURE: 8878000 329.443 -79.2207 -37.6538 -104.189 -216.683 34.1811 41.9805 68.0505 -112.606 PRESSAVG: 8878000 21.0832 2.27076 18.5638 2.27071 -40.2388 33.2248 18.5638 33.2249 12.2317 GPRESSAVG: 8878000 21.2725 2.20429 18.537 2.26502 -40.2865 33.3427 18.7642 32.9835 12.311 TIMING: 8878000 CPU: 23092.1, 0.00257151/step Wall: 23092.1, 0.00257151/step, 0.801455 hours remaining, 210.839844 MB of memory in use. ENERGY: 8878000 565.6086 1766.2368 1735.9999 105.0505 -212403.3165 18374.9468 0.0000 0.0000 34272.8865 -155582.5875 297.2322 -189855.4739 -155490.4507 298.4490 -35.0482 0.0516 562674.6307 -2.3080 -2.2343 PRESSURE: 8879000 -238.318 -121.309 -33.1424 -121.309 -112.183 -200.545 -33.1421 -200.545 -268.9 GPRESSURE: 8879000 -169.381 -151.178 -14.2002 -107.619 -92.1259 -175.984 -2.4295 -252.913 -260.878 PRESSAVG: 8879000 10.1492 -13.6634 19.0366 -13.6634 9.48616 0.851844 19.0366 0.851814 -11.4471 GPRESSAVG: 8879000 10.2172 -13.5926 18.8677 -13.8355 9.17909 0.914962 19.2374 0.895134 -11.4922 TIMING: 8879000 CPU: 23094.6, 0.00256382/step Wall: 23094.6, 0.00256382/step, 0.798345 hours remaining, 210.839844 MB of memory in use. ENERGY: 8879000 554.6197 1804.5068 1737.9525 90.3432 -212100.1145 17796.6063 0.0000 0.0000 34759.9200 -155356.1660 301.4561 -190116.0861 -155258.3889 299.3364 -206.4669 -174.1282 560705.6494 2.7294 2.6347 PRESSURE: 8880000 94.4037 141.836 2.7219 141.835 -233.708 180.881 2.72053 180.881 85.4071 GPRESSURE: 8880000 108.08 136.584 18.5692 171.81 -202.289 80.2749 64.6151 208.462 137.23 PRESSAVG: 8880000 -11.6829 -3.26777 47.0531 -3.26777 39.5315 -2.09025 47.0531 -2.09024 -16.8649 GPRESSAVG: 8880000 -11.7486 -2.95118 46.8813 -3.89797 39.5063 -2.00586 47.0295 -1.8164 -17.1208 TIMING: 8880000 CPU: 23097.2, 0.00256946/step Wall: 23097.2, 0.00256946/step, 0.799387 hours remaining, 210.839844 MB of memory 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 627.0947 1747.0164 1737.1023 98.4022 -212611.4839 18465.9319 0.0000 0.0000 34841.9427 -155093.9937 302.1674 -189935.9364 -155001.1922 299.6057 -17.9658 14.3402 563499.8636 3.6612 3.5456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8880000 WRITING COORDINATES TO DCD FILE MD.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 ============== 23101.3 LDB: ============== END OF LOAD BALANCING =============== 23101.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23101.3 LDB: ============= START OF LOAD BALANCING ============== 23101.5 LDB: Largest compute 5842 load 0.025486 is 21.4% of average load 0.119243 LDB: Average compute 0.001336 is 1.1% of average load 0.119243 LDB: TIME 23101.5 LOAD: AVG 0.119243 MAX 0.165013 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 23101.5 LOAD: AVG 0.119243 MAX 0.165013 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 23101.5 LOAD: AVG 0.119243 MAX 0.165013 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23101.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23101.5 PRESSURE: 8881000 7.79129 -54.5544 59.3142 -54.5542 -59.0851 22.3223 59.3134 22.3222 -68.2852 GPRESSURE: 8881000 60.8916 -34.8771 15.494 -43.7985 -34.4851 -2.01782 89.05 36.2629 -31.6584 PRESSAVG: 8881000 20.8776 -10.2659 -23.2377 -10.2659 43.0858 3.00341 -23.2377 3.00347 -46.6603 GPRESSAVG: 8881000 20.5385 -10.6452 -23.0187 -9.2898 43.2901 2.89471 -23.0247 2.9749 -46.4914 TIMING: 8881000 CPU: 23099.8, 0.00260765/step Wall: 23099.8, 0.00260765/step, 0.810544 hours remaining, 212.894531 MB of memory in use. ENERGY: 8881000 619.0182 1732.3550 1741.5183 93.7162 -212305.4964 18270.3728 0.0000 0.0000 34573.6112 -155274.9047 299.8403 -189848.5158 -155181.9952 300.3378 -39.8597 -1.7506 562594.5217 5.7677 5.7791 PRESSURE: 8882000 -83.3373 -134.166 35.9843 -134.167 -62.2582 59.4566 35.9838 59.4582 39.7322 GPRESSURE: 8882000 -84.1501 -82.5378 54.1282 -137.024 -24.7488 56.1204 -34.3542 89.0883 100.736 PRESSAVG: 8882000 -8.41829 -1.65439 14.3051 -1.6544 -35.8654 -12.167 14.3051 -12.167 13.0834 GPRESSAVG: 8882000 -8.16974 -1.48517 14.5953 -2.16036 -36.0974 -12.134 13.6324 -11.8282 12.9776 TIMING: 8882000 CPU: 23102.4, 0.00256845/step Wall: 23102.4, 0.00256845/step, 0.797646 hours remaining, 212.964844 MB of memory in use. ENERGY: 8882000 609.8610 1823.2306 1707.3831 107.4713 -212349.7110 18305.6813 0.0000 0.0000 34506.2634 -155289.8203 299.2562 -189796.0837 -155190.1082 299.0420 -35.2878 -2.7209 561375.2004 -10.4001 -10.4298 PRESSURE: 8883000 157.799 29.9311 47.8724 29.9306 -28.227 -113.153 47.8718 -113.153 144.863 GPRESSURE: 8883000 137.414 -77.2817 -30.6785 53.4527 45.2513 -186.801 42.5514 -75.837 197.077 PRESSAVG: 8883000 -8.93294 -17.0467 18.7843 -17.0468 0.533078 -1.44617 18.7843 -1.44623 17.8961 GPRESSAVG: 8883000 -8.80948 -17.7235 19.0885 -16.9503 0.496325 -1.31203 18.7233 -1.3733 18.0175 TIMING: 8883000 CPU: 23104.9, 0.002569/step Wall: 23104.9, 0.002569/step, 0.797105 hours remaining, 212.964844 MB of memory in use. ENERGY: 8883000 604.0104 1780.7140 1726.6038 96.2085 -212481.0942 18382.5575 0.0000 0.0000 34587.4695 -155303.5304 299.9605 -189891.0000 -155213.4151 299.8759 91.4782 126.5810 561365.0297 3.1654 3.2348 PRESSURE: 8884000 107.972 -200.215 53.588 -200.215 38.5105 -0.087774 53.5875 -0.0875121 -91.7596 GPRESSURE: 8884000 182.449 -191.349 122.823 -150.575 8.39833 -29.4564 94.0178 -12.4211 -31.4504 PRESSAVG: 8884000 -16.8778 -6.17139 47.8978 -6.17144 32.0875 25.6722 47.8978 25.6722 -12.9002 GPRESSAVG: 8884000 -16.9219 -5.44054 47.724 -6.33081 32.041 25.7269 48.1391 25.4701 -12.7235 TIMING: 8884000 CPU: 23107.5, 0.00256911/step Wall: 23107.5, 0.00256911/step, 0.796425 hours remaining, 212.964844 MB of memory in use. ENERGY: 8884000 583.6340 1747.4566 1743.9807 107.9461 -212065.0596 18289.8925 0.0000 0.0000 34491.2443 -155100.9054 299.1260 -189592.1497 -155015.4670 299.6853 18.2410 53.1322 562156.6722 0.7698 0.7985 LDB: ============= START OF LOAD BALANCING ============== 23111.6 LDB: ============== END OF LOAD BALANCING =============== 23111.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23111.6 LDB: ============= START OF LOAD BALANCING ============== 23111.8 LDB: Largest compute 5841 load 0.026607 is 22.3% of average load 0.119195 LDB: Average compute 0.001341 is 1.1% of average load 0.119195 LDB: TIME 23111.8 LOAD: AVG 0.119195 MAX 0.167032 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 23111.8 LOAD: AVG 0.119195 MAX 0.167032 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: TIME 23111.8 LOAD: AVG 0.119195 MAX 0.167032 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: ============== END OF LOAD BALANCING =============== 23111.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23111.8 PRESSURE: 8885000 -98.7686 -45.2084 -41.1307 -45.2069 -133.042 -63.4655 -41.1319 -63.465 -94.8352 GPRESSURE: 8885000 -23.5288 -47.8777 -22.3777 -52.8492 -190.136 -53.8543 -88.5067 -145.183 -28.876 PRESSAVG: 8885000 10.2052 -15.8884 -7.78011 -15.8884 11.3823 9.88756 -7.78013 9.88754 -7.32032 GPRESSAVG: 8885000 10.1544 -16.3602 -7.90555 -15.7855 11.625 10.234 -7.33965 9.96289 -7.31908 TIMING: 8885000 CPU: 23110.1, 0.00258673/step Wall: 23110.1, 0.00258673/step, 0.801169 hours remaining, 209.761719 MB of memory in use. ENERGY: 8885000 611.8852 1790.8637 1745.6502 98.2615 -211830.1879 18116.1497 0.0000 0.0000 34483.3306 -154984.0470 299.0573 -189467.3776 -154896.7659 300.1316 -108.8819 -80.8469 563260.6853 4.7557 4.8201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8885000 WRITING COORDINATES TO DCD FILE MD.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 -2.81799 51.5899 -100.359 51.5901 -100.096 -104.923 -100.358 -104.924 -224.374 GPRESSURE: 8886000 8.49893 62.8291 -123.385 29.0419 -34.5628 -104.233 -128.3 -98.2756 -203.891 PRESSAVG: 8886000 -21.0196 -10.1426 -14.4738 -10.1427 14.9996 -12.3569 -14.4738 -12.3569 24.8879 GPRESSAVG: 8886000 -20.7912 -10.1055 -14.498 -10.2826 14.7859 -12.7496 -14.9021 -12.4145 24.7767 TIMING: 8886000 CPU: 23112.7, 0.00259349/step Wall: 23112.7, 0.00259349/step, 0.802542 hours remaining, 209.761719 MB of memory in use. ENERGY: 8886000 619.4759 1791.8021 1750.0444 115.7733 -212693.4143 18370.2694 0.0000 0.0000 34594.5760 -155451.4732 300.0221 -190046.0491 -155356.9222 299.5159 -109.0961 -76.6517 561855.5819 6.2893 6.2572 PRESSURE: 8887000 -262.421 105.492 -41.039 105.492 -58.5319 -83.7459 -41.0391 -83.746 -251.045 GPRESSURE: 8887000 -204.388 190.919 -68.0257 25.9783 -19.8606 -152.519 -7.1622 -111.266 -261.733 PRESSAVG: 8887000 25.2644 1.87684 -0.247594 1.87682 14.3745 -22.9627 -0.247618 -22.9627 -25.9899 GPRESSAVG: 8887000 25.2585 1.97321 -0.197746 1.85801 14.1986 -22.9978 -0.29102 -22.8706 -26.0001 TIMING: 8887000 CPU: 23115.3, 0.00256999/step Wall: 23115.3, 0.00256999/step, 0.794556 hours remaining, 209.761719 MB of memory in use. ENERGY: 8887000 655.8360 1772.2220 1739.1647 113.9740 -211899.7697 17866.4713 0.0000 0.0000 34633.8161 -155118.2856 300.3624 -189752.1016 -155029.9471 299.0380 -190.6660 -161.9939 562655.1577 4.5496 4.4857 PRESSURE: 8888000 126.502 -10.6877 3.96682 -10.6876 81.2662 -8.06601 3.96734 -8.0655 -30.2703 GPRESSURE: 8888000 151.175 -36.6929 13.9425 -31.8065 124.413 37.162 29.6197 -53.0757 -13.2176 PRESSAVG: 8888000 -8.6121 -0.990308 -1.07114 -0.990302 -23.8931 -2.00217 -1.07114 -2.00214 32.7808 GPRESSAVG: 8888000 -8.47549 -1.01003 -1.05301 -0.52587 -23.8127 -2.01676 -1.43338 -1.64956 32.4941 TIMING: 8888000 CPU: 23117.8, 0.00256971/step Wall: 23117.8, 0.00256971/step, 0.793754 hours remaining, 209.761719 MB of memory in use. ENERGY: 8888000 635.1244 1762.6916 1703.8803 97.1403 -212137.8594 18154.3671 0.0000 0.0000 34472.3739 -155312.2819 298.9623 -189784.6558 -155236.2113 299.3351 59.1660 87.4569 560889.0789 0.0919 0.0687 LDB: ============= START OF LOAD BALANCING ============== 23121.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23121.9 LDB: =============== DONE WITH MIGRATION ================ 23121.9 LDB: ============= START OF LOAD BALANCING ============== 23122.1 LDB: Largest compute 5841 load 0.027386 is 23.0% of average load 0.119208 LDB: Average compute 0.001342 is 1.1% of average load 0.119208 LDB: TIME 23122.1 LOAD: AVG 0.119208 MAX 0.163046 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 23122.1 LOAD: AVG 0.119208 MAX 0.163046 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.086 MB LDB: TIME 23122.1 LOAD: AVG 0.119208 MAX 0.163046 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.086 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23122.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23122.1 PRESSURE: 8889000 -317.739 34.9475 14.9364 34.9475 -270.357 1.38559 14.9356 1.38705 -111.965 GPRESSURE: 8889000 -277.576 -7.72775 111.847 83.584 -225.016 -50.8389 -2.63834 8.8057 -94.2647 PRESSAVG: 8889000 0.815823 -29.1668 6.60276 -29.1668 21.4865 -1.67924 6.60279 -1.67923 -14.1498 GPRESSAVG: 8889000 0.771889 -29.8574 6.39725 -29.2117 21.4674 -2.05275 6.62577 -1.79279 -13.986 TIMING: 8889000 CPU: 23120.4, 0.0025786/step Wall: 23120.4, 0.0025786/step, 0.795785 hours remaining, 212.636719 MB of memory in use. ENERGY: 8889000 630.6255 1688.2666 1747.5835 96.4538 -212084.2810 17940.1050 0.0000 0.0000 34665.5188 -155315.7279 300.6374 -189981.2467 -155215.9296 299.6245 -233.3538 -198.9523 561425.6154 2.7175 2.7511 PRESSURE: 8890000 -118.621 56.1838 -270.905 56.1833 -177.892 -77.1914 -270.906 -77.1924 -264.042 GPRESSURE: 8890000 -151.717 62.3506 -236.818 -2.3861 -66.7327 -48.0281 -198.787 -166.748 -229.036 PRESSAVG: 8890000 -27.2761 21.9915 -3.76902 21.9914 32.553 -2.31958 -3.76902 -2.31956 14.6792 GPRESSAVG: 8890000 -27.3353 22.1566 -3.83866 21.8074 32.7389 -2.0897 -3.79461 -2.81893 14.4347 TIMING: 8890000 CPU: 23123, 0.00257069/step Wall: 23123, 0.00257069/step, 0.792629 hours remaining, 212.839844 MB of memory 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 574.4387 1777.2903 1735.7462 90.4651 -211955.9336 17821.3417 0.0000 0.0000 34503.3662 -155453.2854 299.2311 -189956.6516 -155364.9286 299.0934 -186.8517 -149.1619 560425.0928 6.6520 6.6128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8890000 WRITING COORDINATES TO DCD FILE MD.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 -119.305 58.9714 11.908 58.9702 202.576 135.424 11.9075 135.422 171.567 GPRESSURE: 8891000 -114.651 63.2474 -10.7176 54.7557 256.382 94.0475 -31.9266 216.961 217.411 PRESSAVG: 8891000 -20.3806 7.80804 -12.8221 7.80804 23.6107 -3.67434 -12.8221 -3.6743 -1.1628 GPRESSAVG: 8891000 -20.387 8.02958 -12.8053 7.70549 23.6292 -3.78922 -12.8362 -3.58 -1.22507 TIMING: 8891000 CPU: 23125.8, 0.00282215/step Wall: 23125.8, 0.00282215/step, 0.86938 hours remaining, 212.839844 MB of memory in use. ENERGY: 8891000 593.1206 1787.5163 1724.9614 102.5632 -212513.5644 18356.1020 0.0000 0.0000 34546.3310 -155402.9699 299.6037 -189949.3009 -155312.2859 299.4772 84.9459 119.7139 561306.6050 0.6891 0.6724 PRESSURE: 8892000 173.772 -103.25 165.592 -103.251 -36.5574 169.435 165.592 169.435 -54.6852 GPRESSURE: 8892000 240.495 -73.5193 158.621 -111.494 23.0384 91.8058 191.632 195.67 -81.2787 PRESSAVG: 8892000 -39.1922 -15.7624 31.7786 -15.7624 20.1838 18.793 31.7786 18.7931 25.3256 GPRESSAVG: 8892000 -39.331 -15.6174 31.7214 -15.6824 20.0347 18.7916 32.038 19.2487 25.6551 TIMING: 8892000 CPU: 23128.4, 0.00256941/step Wall: 23128.4, 0.00256941/step, 0.790806 hours remaining, 212.839844 MB of memory in use. ENERGY: 8892000 586.4371 1797.8277 1721.9822 104.3156 -212174.4666 18279.7073 0.0000 0.0000 34524.6920 -155159.5048 299.4160 -189684.1968 -155068.9665 299.2913 27.5099 60.7515 561948.5474 2.1057 2.1196 LDB: ============= START OF LOAD BALANCING ============== 23132.4 LDB: ============== END OF LOAD BALANCING =============== 23132.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23132.4 LDB: ============= START OF LOAD BALANCING ============== 23132.7 LDB: Largest compute 5841 load 0.026043 is 21.8% of average load 0.119213 LDB: Average compute 0.001339 is 1.1% of average load 0.119213 LDB: TIME 23132.7 LOAD: AVG 0.119213 MAX 0.164506 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 23132.7 LOAD: AVG 0.119213 MAX 0.164506 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 23132.7 LOAD: AVG 0.119213 MAX 0.164506 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: ============== END OF LOAD BALANCING =============== 23132.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23132.7 PRESSURE: 8893000 86.7876 66.3778 109.971 66.3789 -16.7567 118.845 109.97 118.844 231.917 GPRESSURE: 8893000 107.315 59.6626 146.99 33.8604 18.8799 198.331 133.433 71.3051 284.953 PRESSAVG: 8893000 -12.0875 -23.0989 23.1734 -23.0989 -3.90765 14.0119 23.1734 14.0119 29.1261 GPRESSAVG: 8893000 -11.9115 -23.1891 23.3556 -23.3087 -3.87426 14.0199 23.259 13.6396 29.104 TIMING: 8893000 CPU: 23131, 0.00258412/step Wall: 23131, 0.00258412/step, 0.794618 hours remaining, 210.648438 MB of memory in use. ENERGY: 8893000 588.3906 1780.9235 1758.0215 111.5839 -212409.8662 18400.3552 0.0000 0.0000 34524.9938 -155245.5977 299.4187 -189770.5914 -155151.5232 299.2379 100.6492 137.0491 561625.1376 4.3770 4.4394 PRESSURE: 8894000 -239.158 46.9227 67.6489 46.9238 168.473 54.9589 67.6482 54.9604 -57.5644 GPRESSURE: 8894000 -217.69 -6.44509 39.8917 -19.4473 193.219 65.5042 106.674 12.676 -4.05885 PRESSAVG: 8894000 46.043 1.82095 9.97921 1.82091 -19.5047 -7.31881 9.97915 -7.31883 -36.3221 GPRESSAVG: 8894000 45.8631 1.79922 9.57479 1.60001 -19.1321 -7.48807 10.0025 -7.20304 -36.5656 TIMING: 8894000 CPU: 23133.5, 0.00257108/step Wall: 23133.5, 0.00257108/step, 0.789893 hours remaining, 210.648438 MB of memory in use. ENERGY: 8894000 619.3225 1843.1482 1754.1695 123.1401 -212655.3496 18321.7618 0.0000 0.0000 34277.5424 -155716.2650 297.2726 -189993.8074 -155628.8145 298.9782 -42.7498 -9.5098 562005.4308 -3.2613 -3.2782 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8895000 WRITING COORDINATES TO RESTART FILE AT STEP 8895000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8895000 -76.8565 -54.5179 -27.992 -54.5182 43.889 169.427 -27.9922 169.427 191.715 GPRESSURE: 8895000 -77.7368 -82.5309 -127.33 -83.8671 76.8954 145.47 25.486 160.191 254.687 PRESSAVG: 8895000 15.3445 -7.15419 21.2997 -7.15423 -0.707421 -5.36064 21.2998 -5.36061 -5.61731 GPRESSAVG: 8895000 15.4426 -6.83119 21.5465 -6.8848 -0.759792 -5.44165 21.3071 -5.28822 -5.66147 TIMING: 8895000 CPU: 23136.1, 0.0025837/step Wall: 23136.1, 0.0025837/step, 0.793052 hours remaining, 210.773438 MB of memory in use. ENERGY: 8895000 580.3561 1772.7609 1742.8231 95.9839 -212822.3565 18526.7219 0.0000 0.0000 34566.1299 -155537.5807 299.7754 -190103.7106 -155441.9118 298.5763 52.9157 84.6151 562298.0455 3.0066 3.0071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8895000 WRITING VELOCITIES TO RESTART FILE AT STEP 8895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8896000 -260.12 -5.14735 -109.6 -5.14665 20.313 -53.3807 -109.599 -53.3804 22.2192 GPRESSURE: 8896000 -240.532 -47.9704 -161.901 -21.5361 73.4815 -82.6473 -7.01296 -29.1954 44.5173 PRESSAVG: 8896000 -12.937 -25.3047 -6.8742 -25.3048 15.9979 35.1062 -6.87418 35.1062 12.1959 GPRESSAVG: 8896000 -12.9639 -25.7014 -6.76264 -25.09 15.786 35.4969 -7.0724 34.9968 12.4221 TIMING: 8896000 CPU: 23138.7, 0.00257723/step Wall: 23138.7, 0.00257723/step, 0.790349 hours remaining, 210.773438 MB of memory in use. ENERGY: 8896000 622.5601 1790.6283 1732.9843 108.7389 -212281.9010 18213.5998 0.0000 0.0000 34563.4903 -155249.8991 299.7525 -189813.3894 -155155.1216 299.1660 -72.5293 -40.8444 561789.9352 5.0856 5.0814 LDB: ============= START OF LOAD BALANCING ============== 23142.7 LDB: ============== END OF LOAD BALANCING =============== 23142.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23142.7 LDB: ============= START OF LOAD BALANCING ============== 23143 LDB: Largest compute 5841 load 0.023970 is 20.1% of average load 0.119219 LDB: Average compute 0.001334 is 1.1% of average load 0.119219 LDB: TIME 23143 LOAD: AVG 0.119219 MAX 0.165907 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 23143 LOAD: AVG 0.119219 MAX 0.165907 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 23143 LOAD: AVG 0.119219 MAX 0.165907 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: ============== END OF LOAD BALANCING =============== 23143 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23143 PRESSURE: 8897000 91.8993 -31.275 -81.2481 -31.2745 220.8 -159.639 -81.2474 -159.641 -69.7877 GPRESSURE: 8897000 142.851 8.57167 -107.777 -8.09308 278.157 -235.248 -103.074 -141.226 -81.8552 PRESSAVG: 8897000 -11.6205 -2.07939 -6.16535 -2.07937 2.8476 -0.759687 -6.16534 -0.759704 18.7941 GPRESSAVG: 8897000 -11.6547 -1.9935 -6.30269 -2.56775 2.86892 -0.849396 -5.60304 -0.636069 18.8322 TIMING: 8897000 CPU: 23141.3, 0.00258179/step Wall: 23141.3, 0.00258179/step, 0.791031 hours remaining, 212.066406 MB of memory in use. ENERGY: 8897000 593.4431 1756.5849 1749.7607 105.3385 -212295.9309 18420.4584 0.0000 0.0000 34230.5636 -155439.7816 296.8652 -189670.3452 -155347.8752 298.9446 80.9705 113.0509 562368.5601 3.3404 3.3488 PRESSURE: 8898000 -85.2268 -142.39 -55.4084 -142.389 -215.116 158.236 -55.4088 158.237 -268.601 GPRESSURE: 8898000 -77.4355 -113.429 -107.829 -193.104 -155.14 145.932 -37.1269 96.5516 -232.381 PRESSAVG: 8898000 27.7258 -7.68003 -5.78646 -7.68 -23.0612 19.253 -5.78647 19.2529 -5.62821 GPRESSAVG: 8898000 27.7994 -7.9056 -5.94123 -7.4699 -22.9215 19.0661 -6.2167 19.1223 -5.48617 TIMING: 8898000 CPU: 23143.8, 0.00257122/step Wall: 23143.8, 0.00257122/step, 0.787079 hours remaining, 212.269531 MB of memory in use. ENERGY: 8898000 610.5637 1798.2186 1718.9354 96.0187 -212350.2020 18147.1630 0.0000 0.0000 34513.4426 -155465.8600 299.3185 -189979.3027 -155366.3882 298.9425 -189.6478 -154.9856 562876.1426 -0.3212 -0.2028 PRESSURE: 8899000 -202.574 -105.001 -153.692 -105.002 -3.70999 73.5698 -153.693 73.5704 -60.4329 GPRESSURE: 8899000 -202.896 -138.916 -111.48 -57.409 36.6149 136.168 -179.057 19.5749 0.69863 PRESSAVG: 8899000 3.61048 -29.2907 4.691 -29.2907 -5.91414 45.7094 4.69101 45.7094 4.1517 GPRESSAVG: 8899000 3.55506 -29.3173 4.85981 -29.0728 -6.1906 45.6399 4.75651 46.0767 4.22079 TIMING: 8899000 CPU: 23146.4, 0.00257407/step Wall: 23146.4, 0.00257407/step, 0.787237 hours remaining, 212.269531 MB of memory in use. ENERGY: 8899000 593.5989 1801.9481 1719.9698 95.8292 -212472.3643 18150.2236 0.0000 0.0000 34475.7274 -155635.0674 298.9914 -190110.7948 -155547.1812 298.5864 -88.9055 -55.1940 562378.2589 0.6160 0.5284 PRESSURE: 8900000 -76.6962 123.642 -209.487 123.642 21.8438 155.048 -209.486 155.048 -50.9642 GPRESSURE: 8900000 4.98254 114.612 -215.773 86.5856 -3.37835 64.5083 -202.563 167.739 -12.3666 PRESSAVG: 8900000 -32.8356 -2.53241 -20.5574 -2.53241 22.4534 -12.3522 -20.5573 -12.3522 18.3158 GPRESSAVG: 8900000 -32.9545 -2.22841 -20.2488 -2.97567 22.5898 -12.3485 -20.7618 -12.3458 18.5592 TIMING: 8900000 CPU: 23149, 0.00257177/step Wall: 23149, 0.00257177/step, 0.78582 hours remaining, 212.269531 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: 8900000 594.5481 1780.2093 1737.8850 110.3308 -212663.1062 18282.0869 0.0000 0.0000 34289.4285 -155868.6176 297.3757 -190158.0461 -155774.6458 298.0323 -35.2722 -3.5875 560915.6223 2.6446 2.7315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8900000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8900000 WRITING COORDINATES TO RESTART FILE AT STEP 8900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23153 LDB: ============== END OF LOAD BALANCING =============== 23153 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23153 LDB: ============= START OF LOAD BALANCING ============== 23153.3 LDB: Largest compute 5841 load 0.027368 is 23.0% of average load 0.119222 LDB: Average compute 0.001337 is 1.1% of average load 0.119222 LDB: TIME 23153.3 LOAD: AVG 0.119222 MAX 0.166212 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 23153.3 LOAD: AVG 0.119222 MAX 0.166212 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 23153.3 LOAD: AVG 0.119222 MAX 0.166212 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 23153.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23153.3 PRESSURE: 8901000 -140.9 -11.1523 108.499 -11.1523 -235.212 62.864 108.499 62.8633 -174.561 GPRESSURE: 8901000 -77.7301 44.3808 40.5149 -67.3937 -207.884 1.90654 139.34 79.364 -161.031 PRESSAVG: 8901000 -13.3002 12.9183 6.727 12.9183 1.47158 -9.64882 6.72703 -9.64885 6.99708 GPRESSAVG: 8901000 -13.2411 13.3054 6.6412 12.6057 1.4828 -8.98925 6.78656 -9.79041 6.99483 TIMING: 8901000 CPU: 23151.6, 0.00261207/step Wall: 23151.6, 0.00261207/step, 0.797408 hours remaining, 211.996094 MB of memory in use. ENERGY: 8901000 646.8763 1813.4981 1734.7628 103.9893 -212303.5630 18013.8687 0.0000 0.0000 34268.4454 -155722.1224 297.1937 -189990.5678 -155629.8334 297.5155 -183.5575 -148.8815 561247.1499 -1.6105 -1.5878 PRESSURE: 8902000 -69.0043 27.1658 125.717 27.167 122.102 -67.1298 125.717 -67.1291 -14.2719 GPRESSURE: 8902000 28.1644 -33.7504 67.8258 18.8491 119.315 -101.439 148.274 -150.642 -25.5142 PRESSAVG: 8902000 -5.64421 0.824425 32.7529 0.824448 -17.1976 5.20709 32.7528 5.20706 40.9664 GPRESSAVG: 8902000 -5.58265 -0.329967 33.0337 1.1831 -17.0618 4.71509 32.3707 5.01875 40.8741 TIMING: 8902000 CPU: 23154.2, 0.00257323/step Wall: 23154.2, 0.00257323/step, 0.784835 hours remaining, 211.996094 MB of memory in use. ENERGY: 8902000 568.6845 1803.6414 1747.3007 102.2233 -212472.9658 18353.0145 0.0000 0.0000 34459.4442 -155438.6570 298.8502 -189898.1013 -155351.1310 298.8768 12.9418 40.6550 563024.5262 6.0415 6.0766 PRESSURE: 8903000 66.056 -118.781 122.304 -118.782 124.88 101.899 122.303 101.897 107.314 GPRESSURE: 8903000 109.823 -147.076 75.0307 -141.305 178.914 135.866 52.386 -21.4158 121.901 PRESSAVG: 8903000 -14.097 0.363929 -19.8221 0.363927 25.2628 -18.1047 -19.8221 -18.1047 -5.11306 GPRESSAVG: 8903000 -14.2644 0.784284 -19.5041 0.541907 25.106 -17.7492 -19.6224 -18.4449 -4.87698 TIMING: 8903000 CPU: 23156.7, 0.00257174/step Wall: 23156.7, 0.00257174/step, 0.783666 hours remaining, 211.996094 MB of memory in use. ENERGY: 8903000 618.8109 1811.6769 1752.4411 105.2070 -212805.1720 18485.9237 0.0000 0.0000 34674.9633 -155356.1493 300.7193 -190031.1125 -155260.2648 299.2681 99.4167 136.8793 560758.3618 2.0176 1.9882 PRESSURE: 8904000 52.7475 109.687 142.795 109.686 -35.4036 -126.738 142.794 -126.738 274.701 GPRESSURE: 8904000 74.0706 129.77 96.705 80.4034 -23.8602 -76.7249 175.545 -241.708 343.758 PRESSAVG: 8904000 -28.0425 -31.3237 -13.6145 -31.3237 29.5451 10.1343 -13.6145 10.1343 3.10653 GPRESSAVG: 8904000 -27.7199 -31.0619 -13.5373 -31.6752 29.5252 10.3853 -13.6738 10.5007 2.76944 TIMING: 8904000 CPU: 23159.3, 0.00257238/step Wall: 23159.3, 0.00257238/step, 0.783146 hours remaining, 211.996094 MB of memory in use. ENERGY: 8904000 629.1451 1771.7937 1727.7699 99.0564 -212505.4056 18430.7237 0.0000 0.0000 34549.2696 -155297.6472 299.6292 -189846.9168 -155200.9531 299.0068 97.3482 131.3227 561054.3714 1.5364 1.5249 LDB: ============= START OF LOAD BALANCING ============== 23163.4 LDB: ============== END OF LOAD BALANCING =============== 23163.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23163.4 LDB: ============= START OF LOAD BALANCING ============== 23163.6 LDB: Largest compute 5841 load 0.026847 is 22.5% of average load 0.119246 LDB: Average compute 0.001341 is 1.1% of average load 0.119246 LDB: TIME 23163.6 LOAD: AVG 0.119246 MAX 0.162788 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.285 MB LDB: TIME 23163.6 LOAD: AVG 0.119246 MAX 0.162788 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: TIME 23163.6 LOAD: AVG 0.119246 MAX 0.162788 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23163.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23163.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8905000 WRITING COORDINATES TO RESTART FILE AT STEP 8905000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8905000 -182.635 -51.4249 101.125 -51.4253 -38.8983 153.254 101.125 153.255 -21.4466 GPRESSURE: 8905000 -163.79 -20.7764 84.9721 1.36473 1.21226 184.899 73.8041 141.676 14.7124 PRESSAVG: 8905000 36.6511 -2.12201 -21.4511 -2.12206 -7.88233 -16.8399 -21.451 -16.8399 -21.4856 GPRESSAVG: 8905000 36.5907 -1.86334 -21.3224 -2.01988 -7.77893 -17.303 -21.5717 -16.6222 -21.3499 TIMING: 8905000 CPU: 23162, 0.00263665/step Wall: 23162, 0.00263665/step, 0.801982 hours remaining, 211.687500 MB of memory in use. ENERGY: 8905000 611.3651 1758.1497 1726.5593 98.9653 -212157.5007 18236.8164 0.0000 0.0000 34526.7801 -155198.8648 299.4341 -189725.6449 -155104.9618 299.4511 -80.9933 -49.2885 561526.8981 2.4277 2.4873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8905000 WRITING VELOCITIES TO RESTART FILE AT STEP 8905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8906000 -206.126 -27.9771 -124.741 -27.9774 -165.768 -202.029 -124.741 -202.029 -151.654 GPRESSURE: 8906000 -131.999 -45.9807 -165.555 -75.5896 -136.484 -133.795 -156.587 -193.315 -167.297 PRESSAVG: 8906000 28.6346 -30.1505 -16.2143 -30.1505 -26.7338 16.0958 -16.2142 16.0957 -4.64505 GPRESSAVG: 8906000 28.947 -30.228 -16.5984 -30.2365 -27.1441 16.3552 -15.8299 15.7962 -4.48942 TIMING: 8906000 CPU: 23164.5, 0.00257606/step Wall: 23164.5, 0.00257606/step, 0.782836 hours remaining, 211.687500 MB of memory in use. ENERGY: 8906000 606.3734 1765.8372 1759.1777 97.5855 -211708.2026 18005.6146 0.0000 0.0000 34453.8912 -155019.7230 298.8020 -189473.6142 -154928.6007 300.2312 -174.5161 -145.2600 562778.7775 -0.9148 -0.8955 PRESSURE: 8907000 141.585 -223.956 12.363 -223.956 -182.089 -4.426 12.3638 -4.42621 74.0045 GPRESSURE: 8907000 100.53 -226.732 98.7277 -174.33 -120.394 -77.815 -53.0791 -17.9392 153.316 PRESSAVG: 8907000 -30.1032 -11.5598 -11.2836 -11.5598 38.7514 2.03272 -11.2836 2.03271 15.1089 GPRESSAVG: 8907000 -30.614 -11.5698 -11.1802 -11.9561 38.6499 1.751 -11.1019 2.08789 15.2428 TIMING: 8907000 CPU: 23167.1, 0.00256892/step Wall: 23167.1, 0.00256892/step, 0.779954 hours remaining, 211.687500 MB of memory in use. ENERGY: 8907000 625.8538 1811.1901 1739.4022 103.2908 -212385.5431 18221.3103 0.0000 0.0000 34436.4435 -155448.0524 298.6507 -189884.4959 -155362.4929 299.3451 11.1668 44.4843 562324.5353 7.9190 7.7596 PRESSURE: 8908000 -149.62 8.01658 152.431 8.01804 -6.44237 85.9863 152.431 85.986 -173.276 GPRESSURE: 8908000 -125.136 -18.2767 129.051 78.9155 48.2689 43.9386 45.15 67.9006 -150.564 PRESSAVG: 8908000 25.5199 -2.84676 18.1334 -2.84678 -3.77039 14.2472 18.1333 14.2472 14.8173 GPRESSAVG: 8908000 25.8097 -2.70649 17.6963 -2.7208 -3.84947 14.2972 18.367 14.7356 14.7594 TIMING: 8908000 CPU: 23169.7, 0.00257281/step Wall: 23169.7, 0.00257281/step, 0.780418 hours remaining, 211.687500 MB of memory in use. ENERGY: 8908000 615.2875 1801.8686 1747.2499 95.1447 -212555.6233 18219.5541 0.0000 0.0000 34486.3998 -155590.1187 299.0839 -190076.5186 -155496.6997 298.6429 -109.7793 -75.8102 560568.9872 12.1889 12.2399 LDB: ============= START OF LOAD BALANCING ============== 23173.7 LDB: ============== END OF LOAD BALANCING =============== 23173.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23173.7 LDB: ============= START OF LOAD BALANCING ============== 23174 LDB: Largest compute 5841 load 0.026251 is 22.0% of average load 0.119201 LDB: Average compute 0.001339 is 1.1% of average load 0.119201 LDB: TIME 23174 LOAD: AVG 0.119201 MAX 0.16518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 23174 LOAD: AVG 0.119201 MAX 0.16518 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 23174 LOAD: AVG 0.119201 MAX 0.16518 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23174 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23174 PRESSURE: 8909000 -124.715 20.2654 -180.666 20.2653 106.894 98.0275 -180.666 98.0256 120.524 GPRESSURE: 8909000 -107.227 -7.28166 -158.419 72.2859 131.507 153.63 -104.276 109.631 181.626 PRESSAVG: 8909000 -5.20656 14.0905 15.0986 14.0906 0.620439 -0.0500619 15.0987 -0.0500374 5.16776 GPRESSAVG: 8909000 -5.39524 13.9659 15.8121 14.4498 1.03524 0.0461862 14.9156 -0.0867414 5.09568 TIMING: 8909000 CPU: 23172.3, 0.00258169/step Wall: 23172.3, 0.00258169/step, 0.782394 hours remaining, 210.273438 MB of memory in use. ENERGY: 8909000 555.7858 1776.9523 1719.0855 91.5427 -212419.5279 18289.8759 0.0000 0.0000 34318.8737 -155667.4119 297.6311 -189986.2857 -155581.7213 298.4635 34.2343 68.6352 561638.1640 0.1939 0.2452 WRITING COORDINATES TO DCD FILE MD.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: 8910000 -165.965 -8.59065 -80.957 -8.59032 -190.948 -99.9764 -80.9585 -99.9756 -53.9582 GPRESSURE: 8910000 -138.122 -39.8125 -67.4424 -15.055 -135.408 -128.084 -34.3165 -98.8718 -40.3981 PRESSAVG: 8910000 -22.0488 -1.13271 -35.066 -1.13271 13.1392 -7.88365 -35.066 -7.88369 -4.04263 GPRESSAVG: 8910000 -22.2071 -1.3926 -35.4166 -1.42141 12.9282 -7.93133 -35.4391 -7.44106 -3.76545 TIMING: 8910000 CPU: 23174.8, 0.00258053/step Wall: 23174.8, 0.00258053/step, 0.781328 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: 8910000 624.9724 1749.6379 1713.6189 109.0008 -212462.3370 18359.9334 0.0000 0.0000 34370.0077 -155535.1659 298.0745 -189905.1735 -155431.9187 298.1085 -136.9569 -104.6429 563409.0759 -4.3174 -4.3481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8910000 PRESSURE: 8911000 -71.3813 -167.677 43.7077 -167.676 4.2797 56.7309 43.7085 56.7306 30.3448 GPRESSURE: 8911000 -72.0839 -219.502 44.9283 -91.8208 33.5261 129.227 18.5962 -7.7723 103.317 PRESSAVG: 8911000 9.53949 -18.117 0.676973 -18.117 -11.4795 23.4806 0.676953 23.4806 -2.29861 GPRESSAVG: 8911000 9.70587 -17.7905 0.85325 -18.9044 -11.6003 23.7373 0.855226 22.6867 -2.04714 TIMING: 8911000 CPU: 23177.4, 0.00256953/step Wall: 23177.4, 0.00256953/step, 0.777282 hours remaining, 210.472656 MB of memory in use. ENERGY: 8911000 603.7198 1732.1391 1740.0952 93.0395 -211912.6465 18116.8710 0.0000 0.0000 34325.1425 -155301.6394 297.6854 -189626.7819 -155212.7453 299.3403 -12.2523 21.5863 562185.7544 -1.4129 -1.3139 PRESSURE: 8912000 -150.506 10.9629 -179.273 10.9629 -105.143 54.9323 -179.273 54.9341 -37.7997 GPRESSURE: 8912000 -142.437 -28.9877 -114.126 -34.4341 -51.0431 14.5606 -161.113 112.993 -15.95 PRESSAVG: 8912000 19.2508 -29.0857 2.28176 -29.0857 29.2308 -0.730464 2.28177 -0.730456 -32.1788 GPRESSAVG: 8912000 19.4255 -29.3557 2.35328 -28.2374 29.3427 -0.761084 2.65197 -0.514352 -32.4485 TIMING: 8912000 CPU: 23180, 0.00256252/step Wall: 23180, 0.00256252/step, 0.774451 hours remaining, 210.472656 MB of memory in use. ENERGY: 8912000 576.2645 1864.5845 1718.1993 103.7204 -211889.8933 17975.9588 0.0000 0.0000 34696.2886 -154954.8772 300.9042 -189651.1659 -154865.9631 300.1047 -97.8163 -69.8101 562189.8985 5.4342 5.4399 LDB: ============= START OF LOAD BALANCING ============== 23184 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23184 LDB: =============== DONE WITH MIGRATION ================ 23184 LDB: ============= START OF LOAD BALANCING ============== 23184.3 LDB: Largest compute 5842 load 0.025635 is 21.5% of average load 0.119258 LDB: Average compute 0.001341 is 1.1% of average load 0.119258 LDB: TIME 23184.3 LOAD: AVG 0.119258 MAX 0.16825 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 23184.3 LOAD: AVG 0.119258 MAX 0.16825 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 23184.3 LOAD: AVG 0.119258 MAX 0.16825 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23184.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23184.3 PRESSURE: 8913000 -110.792 -87.0845 9.49796 -87.0851 12.332 -133.305 9.49703 -133.305 32.1672 GPRESSURE: 8913000 -61.5845 -168.003 -38.2852 -14.2312 24.9569 -98.3762 -6.77588 -145.261 72.628 PRESSAVG: 8913000 14.2013 15.6975 -3.39523 15.6975 -46.3338 -5.95061 -3.39523 -5.95063 20.879 GPRESSAVG: 8913000 14.4105 15.7725 -3.02736 16.0704 -46.5712 -6.14538 -3.61685 -6.20211 20.8163 TIMING: 8913000 CPU: 23182.6, 0.00259021/step Wall: 23182.6, 0.00259021/step, 0.7821 hours remaining, 212.394531 MB of memory in use. ENERGY: 8913000 608.5579 1770.6388 1757.9424 100.2580 -212585.5753 18388.4332 0.0000 0.0000 34599.2990 -155360.4459 300.0631 -189959.7449 -155273.1759 299.0473 -22.0974 12.0001 563761.1143 -3.7512 -3.7815 PRESSURE: 8914000 -7.09783 88.8789 69.1305 88.8789 -147.534 -34.5849 69.1302 -34.5865 -81.7827 GPRESSURE: 8914000 26.9 131.952 78.4425 49.046 -86.5801 -20.4165 42.652 -20.3287 -79.1065 PRESSAVG: 8914000 -63.1485 -0.25527 48.7614 -0.255249 47.2019 -8.47872 48.7613 -8.47871 20.0614 GPRESSAVG: 8914000 -63.4156 0.110573 48.6674 -0.683403 47.4084 -8.22423 49.2215 -8.6124 20.1624 TIMING: 8914000 CPU: 23185.1, 0.00257234/step Wall: 23185.1, 0.00257234/step, 0.77599 hours remaining, 212.593750 MB of memory in use. ENERGY: 8914000 630.3912 1824.5109 1715.3289 94.3324 -212005.5213 18122.3005 0.0000 0.0000 34463.5928 -155155.0647 298.8861 -189618.6575 -155058.8307 299.8181 -78.8049 -46.2622 562969.9519 1.3716 1.3851 PRESSURE: 8915000 46.8773 -88.5289 18.0603 -88.5282 199.754 -113.06 18.0607 -113.06 157.904 GPRESSURE: 8915000 119.497 -45.1816 10.6936 -60.8114 235.336 -160.059 13.3997 -62.2409 162.346 PRESSAVG: 8915000 23.2808 -21.0751 14.1649 -21.0751 13.5492 -9.3059 14.1649 -9.3059 -16.8497 GPRESSAVG: 8915000 23.3218 -21.1803 14.3311 -21.3455 13.8472 -9.80604 14.2363 -9.23058 -16.7768 TIMING: 8915000 CPU: 23187.7, 0.00256906/step Wall: 23187.7, 0.00256906/step, 0.774286 hours remaining, 212.593750 MB of memory in use. ENERGY: 8915000 617.8726 1738.8968 1720.8405 101.8432 -212811.0073 18570.0577 0.0000 0.0000 34769.0588 -155292.4375 301.5353 -190061.4964 -155202.7537 299.5685 134.8451 172.3932 561113.2867 6.6601 6.7974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8915000 WRITING COORDINATES TO DCD FILE MD.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 -64.826 -53.4384 6.41533 -53.4397 11.479 171.681 6.41512 171.683 55.533 GPRESSURE: 8916000 -55.1144 -27.2613 1.26263 -33.4067 45.1979 151.375 -5.45271 72.2657 119.124 PRESSAVG: 8916000 -16.8486 -2.25174 -18.2091 -2.25178 19.7726 15.408 -18.2091 15.408 16.1572 GPRESSAVG: 8916000 -16.8274 -2.75842 -18.4472 -2.13366 19.5845 15.6571 -18.3787 15.6898 16.2663 TIMING: 8916000 CPU: 23190.3, 0.00258301/step Wall: 23190.3, 0.00258301/step, 0.777772 hours remaining, 212.593750 MB of memory in use. ENERGY: 8916000 587.6092 1780.6340 1730.5972 107.9489 -212092.1643 18265.4595 0.0000 0.0000 34295.9067 -155324.0088 297.4319 -189619.9155 -155227.6075 299.3465 0.7287 36.4026 563663.2832 6.3604 6.3412 LDB: ============= START OF LOAD BALANCING ============== 23194.3 LDB: ============== END OF LOAD BALANCING =============== 23194.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23194.3 LDB: ============= START OF LOAD BALANCING ============== 23194.6 LDB: Largest compute 5842 load 0.026411 is 22.2% of average load 0.119214 LDB: Average compute 0.001342 is 1.1% of average load 0.119214 LDB: TIME 23194.6 LOAD: AVG 0.119214 MAX 0.163529 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 23194.6 LOAD: AVG 0.119214 MAX 0.163529 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: TIME 23194.6 LOAD: AVG 0.119214 MAX 0.163529 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.023 MB LDB: ============== END OF LOAD BALANCING =============== 23194.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23194.6 PRESSURE: 8917000 12.5157 -124.396 82.4029 -124.396 94.6143 -126.538 82.4024 -126.538 90.7339 GPRESSURE: 8917000 76.2164 -161.909 108.737 -91.0994 131.202 -119.182 84.6163 -101.37 101.411 PRESSAVG: 8917000 6.9295 1.41934 0.0379571 1.41933 27.1385 0.0866309 0.0379392 0.0866516 -30.3094 GPRESSAVG: 8917000 7.13006 1.63537 -0.114657 1.77599 27.0429 -0.244172 0.196632 -0.0608449 -30.5311 TIMING: 8917000 CPU: 23192.9, 0.0025742/step Wall: 23192.9, 0.0025742/step, 0.774404 hours remaining, 211.800781 MB of memory in use. ENERGY: 8917000 596.4587 1708.6061 1742.0665 96.0926 -212736.2103 18619.8226 0.0000 0.0000 34745.2941 -155227.8697 301.3292 -189973.1638 -155132.0004 299.7155 65.9546 102.9432 562813.5006 1.2529 1.2140 PRESSURE: 8918000 -2.71869 -4.46876 -82.7092 -4.46909 -42.8067 64.9035 -82.7098 64.9048 157.895 GPRESSURE: 8918000 28.204 -69.3377 -187.931 -4.61935 -34.3093 79.0502 -58.5624 102.003 210.677 PRESSAVG: 8918000 31.7901 14.6506 -19.812 14.6506 -0.37859 3.38134 -19.8121 3.38133 -17.1889 GPRESSAVG: 8918000 31.9504 14.5456 -20.1701 14.4519 -0.414418 4.046 -19.8917 3.40999 -17.1071 TIMING: 8918000 CPU: 23195.4, 0.00256755/step Wall: 23195.4, 0.00256755/step, 0.771692 hours remaining, 211.800781 MB of memory in use. ENERGY: 8918000 591.8466 1739.5522 1726.7131 100.6039 -212462.5538 18329.4088 0.0000 0.0000 34364.8991 -155609.5299 298.0302 -189974.4291 -155516.6418 299.4025 37.4564 68.1907 561134.5396 4.7409 4.8096 PRESSURE: 8919000 -237.973 102.965 98.2527 102.964 -191.539 1.16965 98.2513 1.1697 -128.953 GPRESSURE: 8919000 -167.766 76.9396 75.6995 183.399 -135.546 -25.6577 151.392 76.2042 -154.636 PRESSAVG: 8919000 -1.46876 -12.2274 27.9831 -12.2274 -20.5751 7.86567 27.9831 7.86566 37.7202 GPRESSAVG: 8919000 -1.49503 -12.0789 28.7268 -12.1841 -20.3874 7.41068 27.4835 8.22603 37.7031 TIMING: 8919000 CPU: 23198, 0.0025695/step Wall: 23198, 0.0025695/step, 0.771562 hours remaining, 211.800781 MB of memory in use. ENERGY: 8919000 615.3486 1797.6832 1719.5519 91.7516 -212445.9230 18055.4836 0.0000 0.0000 34392.9838 -155773.1203 298.2738 -190166.1041 -155678.6609 298.2977 -186.1551 -152.6491 560986.8513 5.2255 5.2736 PRESSURE: 8920000 -131.671 -240.399 -73.1772 -240.4 239.482 -139.617 -73.1774 -139.617 53.594 GPRESSURE: 8920000 -99.2867 -267.847 -75.7205 -233.848 212.64 -112.021 -61.5731 -170.429 151.542 PRESSAVG: 8920000 1.83094 19.243 -4.91281 19.243 -1.89615 -0.992304 -4.9128 -0.992298 -4.89628 GPRESSAVG: 8920000 1.79671 19.6051 -5.55439 19.319 -1.80513 -0.954144 -4.48942 -1.01429 -4.90628 TIMING: 8920000 CPU: 23200.6, 0.00257391/step Wall: 23200.6, 0.00257391/step, 0.772174 hours remaining, 211.800781 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: 8920000 610.7550 1753.0436 1724.5670 103.4021 -213015.5941 18515.7720 0.0000 0.0000 34362.5646 -155945.4898 298.0100 -190308.0544 -155848.2416 297.4834 53.8017 88.2984 561258.0568 -1.6538 -1.6382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8920000 WRITING COORDINATES TO DCD FILE MD.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 ============== 23204.7 LDB: ============== END OF LOAD BALANCING =============== 23204.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23204.7 LDB: ============= START OF LOAD BALANCING ============== 23205 LDB: Largest compute 5841 load 0.026221 is 22.0% of average load 0.119131 LDB: Average compute 0.001342 is 1.1% of average load 0.119131 LDB: TIME 23205 LOAD: AVG 0.119131 MAX 0.163647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 23205 LOAD: AVG 0.119131 MAX 0.163647 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: TIME 23205 LOAD: AVG 0.119131 MAX 0.163647 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.574 MB LDB: ============== END OF LOAD BALANCING =============== 23205 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23205 PRESSURE: 8921000 110.071 -37.6681 -179.913 -37.6688 32.0593 -17.5324 -179.913 -17.5336 3.24705 GPRESSURE: 8921000 146.937 -44.3148 -160.467 -7.09247 111.897 40.4095 -91.9179 78.1473 -12.6829 PRESSAVG: 8921000 -14.1276 20.1576 -22.8602 20.1577 5.90202 -6.47459 -22.8602 -6.47454 8.59671 GPRESSAVG: 8921000 -13.9633 20.4961 -22.2511 19.7405 5.81581 -6.11289 -23.108 -6.79765 8.64618 TIMING: 8921000 CPU: 23203.2, 0.00267968/step Wall: 23203.2, 0.00267968/step, 0.803158 hours remaining, 210.785156 MB of memory in use. ENERGY: 8921000 588.8505 1803.2392 1735.9971 113.5181 -212647.6532 18417.1498 0.0000 0.0000 34463.6732 -155525.2251 298.8868 -189988.8984 -155428.2995 298.6038 48.4591 82.0504 562154.5153 0.1237 0.1662 PRESSURE: 8922000 93.1084 7.21048 34.7977 7.20966 -21.932 14.8615 34.7982 14.8609 -82.1567 GPRESSURE: 8922000 127.642 65.7505 52.4856 24.7062 18.1751 69.6888 -25.5542 -57.4746 -66.4637 PRESSAVG: 8922000 -14.1159 -29.7403 23.7744 -29.7403 19.2844 10.3092 23.7745 10.3092 -5.25263 GPRESSAVG: 8922000 -13.9526 -30.1983 23.4208 -29.1804 19.6127 10.4192 24.077 10.3799 -5.59049 TIMING: 8922000 CPU: 23205.8, 0.00256969/step Wall: 23205.8, 0.00256969/step, 0.769479 hours remaining, 210.988281 MB of memory in use. ENERGY: 8922000 591.4204 1845.8045 1742.6052 109.7867 -212040.2532 18160.1116 0.0000 0.0000 34133.8730 -155456.6518 296.0266 -189590.5248 -155363.4681 299.1978 -3.6601 26.4510 562588.2048 -0.0280 0.0232 PRESSURE: 8923000 -506.176 -4.99491 24.5137 -4.99413 -186.95 62.081 24.5135 62.0821 36.4006 GPRESSURE: 8923000 -499.465 42.4008 70.7945 -43.3578 -104.318 66.18 53.2881 82.0337 25.524 PRESSAVG: 8923000 -44.204 -6.19371 -26.6271 -6.19372 22.705 -9.73065 -26.6271 -9.73062 23.6844 GPRESSAVG: 8923000 -44.4112 -6.59439 -26.664 -6.49389 22.7864 -10.0686 -26.2839 -9.5582 23.9495 TIMING: 8923000 CPU: 23208.4, 0.00256202/step Wall: 23208.4, 0.00256202/step, 0.76647 hours remaining, 210.988281 MB of memory in use. ENERGY: 8923000 566.1897 1759.7278 1740.7116 100.9282 -212209.3805 17913.8115 0.0000 0.0000 34860.5206 -155267.4911 302.3285 -190128.0117 -155174.9624 298.9301 -218.9086 -192.7530 561330.7915 0.7285 0.7749 PRESSURE: 8924000 37.5627 -105.778 29.7323 -105.778 -352.187 -181.64 29.7327 -181.639 10.559 GPRESSURE: 8924000 -21.086 -144.39 89.1684 -192.764 -280.7 -188.849 83.3617 -247.783 91.883 PRESSAVG: 8924000 17.0237 8.52831 -8.90807 8.52832 24.4743 9.85071 -8.90807 9.85071 -41.8375 GPRESSAVG: 8924000 17.0093 9.02969 -8.58523 8.54352 24.5648 9.59295 -9.12375 9.86486 -42.0631 TIMING: 8924000 CPU: 23210.9, 0.00256287/step Wall: 23210.9, 0.00256287/step, 0.766013 hours remaining, 210.988281 MB of memory in use. ENERGY: 8924000 606.2578 1806.8378 1744.6425 101.9528 -212446.3863 18250.9242 0.0000 0.0000 34480.6673 -155455.1037 299.0342 -189935.7711 -155365.0596 299.6979 -101.3551 -69.9675 562759.3081 -0.1131 -0.1630 LDB: ============= START OF LOAD BALANCING ============== 23215 LDB: ============== END OF LOAD BALANCING =============== 23215 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23215 LDB: ============= START OF LOAD BALANCING ============== 23215.2 LDB: Largest compute 5841 load 0.025057 is 21.0% of average load 0.119285 LDB: Average compute 0.001341 is 1.1% of average load 0.119285 LDB: TIME 23215.2 LOAD: AVG 0.119285 MAX 0.165257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 23215.2 LOAD: AVG 0.119285 MAX 0.165257 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 23215.2 LOAD: AVG 0.119285 MAX 0.165257 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 23215.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23215.2 PRESSURE: 8925000 126.366 -28.7924 -14.301 -28.7913 -58.727 -42.0296 -14.3003 -42.029 -58.3921 GPRESSURE: 8925000 138.906 16.7056 -62.4198 -54.4823 -46.2063 -37.1264 81.573 -88.0043 16.4333 PRESSAVG: 8925000 -20.0631 11.7477 -3.19019 11.7477 13.8043 -9.6757 -3.19022 -9.67568 5.0005 GPRESSAVG: 8925000 -20.0632 11.3243 -2.80977 12.0232 13.7434 -9.35665 -2.88407 -9.62015 5.06636 TIMING: 8925000 CPU: 23213.5, 0.00257764/step Wall: 23213.5, 0.00257764/step, 0.769711 hours remaining, 212.835938 MB of memory in use. ENERGY: 8925000 550.9063 1784.4824 1733.0562 100.7223 -212048.3126 18218.1961 0.0000 0.0000 34546.1414 -155114.8078 299.6021 -189660.9493 -155027.5719 299.7402 3.0824 36.3775 562932.9128 -0.4194 -0.4178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8925000 WRITING COORDINATES TO DCD FILE MD.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 115.547 -109.575 -32.9046 -109.575 -85.0492 -118.284 -32.9044 -118.285 203.353 GPRESSURE: 8926000 128.9 -123.314 43.6206 -91.0187 -58.2109 -122.631 -59.0105 -95.6266 253.173 PRESSAVG: 8926000 9.58172 -29.2679 -13.143 -29.2679 -0.258645 -20.45 -13.143 -20.4499 -12.7819 GPRESSAVG: 8926000 9.63691 -29.2714 -13.8478 -29.2339 -0.258968 -20.0304 -13.2971 -20.5065 -12.933 TIMING: 8926000 CPU: 23216.2, 0.00268241/step Wall: 23216.2, 0.00268241/step, 0.800253 hours remaining, 213.035156 MB of memory in use. ENERGY: 8926000 661.6377 1760.8189 1762.9998 108.3887 -212717.7136 18480.6143 0.0000 0.0000 34521.7870 -155421.4672 299.3908 -189943.2542 -155332.8280 299.5652 77.9501 107.9540 561144.3858 -1.1529 -1.1850 PRESSURE: 8927000 29.9449 -57.1679 38.3082 -57.1683 -185.205 30.169 38.3087 30.1672 -361.758 GPRESSURE: 8927000 105.668 -66.6781 33.4471 -16.8716 -153.54 25.095 -10.2627 -12.6943 -375.675 PRESSAVG: 8927000 30.9402 33.7818 7.01621 33.7818 -11.734 -6.39272 7.01623 -6.39276 0.415881 GPRESSAVG: 8927000 30.7927 34.0424 7.03602 33.6246 -11.7848 -6.48802 6.87263 -6.56063 0.30992 TIMING: 8927000 CPU: 23218.8, 0.00256224/step Wall: 23218.8, 0.00256224/step, 0.76369 hours remaining, 213.035156 MB of memory in use. ENERGY: 8927000 575.5418 1762.7307 1715.7249 94.4803 -212234.9845 17988.5733 0.0000 0.0000 34479.0677 -155618.8658 299.0204 -190097.9334 -155526.5431 299.3966 -172.3393 -141.1824 562524.9831 6.5407 6.4393 PRESSURE: 8928000 -81.3657 105.171 -45.805 105.17 -143.423 -133.855 -45.8049 -133.853 -10.6806 GPRESSURE: 8928000 -61.6197 123.335 -63.0408 73.3757 -108.681 -160.321 23.9989 -79.7064 37.3195 PRESSAVG: 8928000 -7.7854 -21.2368 -22.5175 -21.2368 -6.9612 18.2792 -22.5175 18.2792 29.7473 GPRESSAVG: 8928000 -7.72474 -21.5559 -22.4073 -21.0532 -7.14411 18.3887 -22.6697 17.9832 29.7461 TIMING: 8928000 CPU: 23221.3, 0.00256639/step Wall: 23221.3, 0.00256639/step, 0.764215 hours remaining, 213.035156 MB of memory in use. ENERGY: 8928000 579.7550 1764.6665 1723.7705 122.4610 -212211.8977 18025.2800 0.0000 0.0000 34528.2685 -155467.6962 299.4471 -189995.9647 -155372.3170 298.4465 -78.4897 -44.3271 560938.9267 5.0002 4.9591 LDB: ============= START OF LOAD BALANCING ============== 23225.4 LDB: ============== END OF LOAD BALANCING =============== 23225.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23225.4 LDB: ============= START OF LOAD BALANCING ============== 23225.6 LDB: Largest compute 5842 load 0.025634 is 21.5% of average load 0.119218 LDB: Average compute 0.001343 is 1.1% of average load 0.119218 LDB: TIME 23225.6 LOAD: AVG 0.119218 MAX 0.166193 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.156 MB LDB: TIME 23225.6 LOAD: AVG 0.119218 MAX 0.166193 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: TIME 23225.6 LOAD: AVG 0.119218 MAX 0.166193 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23225.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23225.6 PRESSURE: 8929000 31.5083 -132.321 16.5311 -132.322 39.3758 -183.175 16.5308 -183.175 25.4798 GPRESSURE: 8929000 85.7193 -192.725 -6.79204 -107.733 72.9205 -204.446 -6.59021 -118.941 30.1487 PRESSAVG: 8929000 -2.47612 5.19935 -15.1846 5.19934 4.68769 -21.4083 -15.1845 -21.4083 -1.89377 GPRESSAVG: 8929000 -2.75071 5.49761 -15.3104 4.55148 4.64251 -21.5261 -14.9861 -20.807 -1.80382 TIMING: 8929000 CPU: 23223.9, 0.00258605/step Wall: 23223.9, 0.00258605/step, 0.769351 hours remaining, 209.871094 MB of memory in use. ENERGY: 8929000 600.2791 1757.6927 1727.0328 96.9421 -212260.4365 18340.2562 0.0000 0.0000 34482.2235 -155256.0101 299.0477 -189738.2336 -155159.6294 299.0338 32.1213 62.9295 562791.5774 0.1059 0.0293 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8930000 WRITING COORDINATES TO RESTART FILE AT STEP 8930000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8930000 -37.6947 -22.7448 -37.2251 -22.7431 -226.27 -91.2071 -37.2242 -91.2056 -214.879 GPRESSURE: 8930000 -55.4411 -19.5283 24.21 -32.1964 -143.256 -155.496 -104.556 -93.0402 -177.594 PRESSAVG: 8930000 -4.36013 -3.17427 -40.7429 -3.17431 -8.48662 -15.4083 -40.7429 -15.4083 7.33557 GPRESSAVG: 8930000 -4.35011 -3.76577 -40.4317 -2.52841 -8.51003 -15.1089 -40.7778 -15.9202 7.11659 TIMING: 8930000 CPU: 23226.5, 0.00257816/step Wall: 23226.5, 0.00257816/step, 0.766286 hours remaining, 210.195312 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: 8930000 609.5681 1784.1806 1757.0107 112.1231 -212217.0268 18042.3635 0.0000 0.0000 34432.3490 -155479.4319 298.6152 -189911.7808 -155391.0779 298.8727 -159.6145 -125.4306 560649.2799 -1.8371 -1.9145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8930000 WRITING VELOCITIES TO RESTART FILE AT STEP 8930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8931000 265.229 -64.9436 -44.41 -64.9432 83.026 -52.9295 -44.4098 -52.9295 -190.202 GPRESSURE: 8931000 349.72 29.4004 73.0818 -100.648 105.999 23.4913 -142.077 -64.0973 -199.146 PRESSAVG: 8931000 16.3334 -6.60998 1.88349 -6.61004 -3.8649 -31.0853 1.88349 -31.0854 -11.7384 GPRESSAVG: 8931000 16.2935 -6.18866 1.90456 -6.94659 -3.62019 -31.597 2.09786 -30.7674 -12.1367 TIMING: 8931000 CPU: 23229.1, 0.00258632/step Wall: 23229.1, 0.00258632/step, 0.767994 hours remaining, 210.195312 MB of memory in use. ENERGY: 8931000 608.1295 1770.9951 1753.3490 109.5465 -212972.5021 18510.3008 0.0000 0.0000 34517.3168 -155702.8644 299.3521 -190220.1811 -155603.7746 298.3337 52.6842 85.5244 559398.1554 0.2433 0.1789 PRESSURE: 8932000 111.286 92.4916 209.038 92.4907 280.829 17.6488 209.038 17.6498 455.854 GPRESSURE: 8932000 127.488 80.943 158.082 137.67 327.666 20.1706 201.979 -5.04957 480.059 PRESSAVG: 8932000 7.0022 -2.83306 -1.85591 -2.83305 0.21809 -28.2067 -1.85591 -28.2067 -11.0454 GPRESSAVG: 8932000 6.92209 -3.13685 -2.25092 -2.55948 0.256757 -28.1488 -1.76856 -28.5275 -10.9537 TIMING: 8932000 CPU: 23231.7, 0.00257606/step Wall: 23231.7, 0.00257606/step, 0.764231 hours remaining, 210.195312 MB of memory in use. ENERGY: 8932000 584.7988 1759.0879 1725.5908 114.9769 -212773.6506 18580.4890 0.0000 0.0000 34530.2396 -155478.4676 299.4641 -190008.7072 -155379.7550 298.6917 282.6567 311.7376 560916.2780 -1.2750 -1.2583 LDB: ============= START OF LOAD BALANCING ============== 23235.7 LDB: ============== END OF LOAD BALANCING =============== 23235.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23235.7 LDB: ============= START OF LOAD BALANCING ============== 23236 LDB: Largest compute 5842 load 0.027018 is 22.7% of average load 0.119105 LDB: Average compute 0.001338 is 1.1% of average load 0.119105 LDB: TIME 23236 LOAD: AVG 0.119105 MAX 0.165672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 23236 LOAD: AVG 0.119105 MAX 0.165672 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: TIME 23236 LOAD: AVG 0.119105 MAX 0.165672 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23236 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23236 PRESSURE: 8933000 97.8537 -9.79825 -20.2386 -9.79899 -96.7872 -92.8799 -20.2384 -92.8797 36.567 GPRESSURE: 8933000 143.195 -53.0922 64.8276 52.6449 -78.9508 -145.924 -40.2283 -148.136 56.5415 PRESSAVG: 8933000 38.4202 47.5707 -13.1244 47.5706 -1.41499 6.49149 -13.1244 6.49154 -18.7259 GPRESSAVG: 8933000 38.5062 47.3147 -12.7554 47.5031 -1.29418 6.46814 -13.1974 6.39576 -18.8659 TIMING: 8933000 CPU: 23234.2, 0.00259071/step Wall: 23234.2, 0.00259071/step, 0.767857 hours remaining, 210.785156 MB of memory in use. ENERGY: 8933000 595.0131 1777.7618 1741.0677 103.6259 -212394.0760 18198.0958 0.0000 0.0000 34431.0761 -155547.4355 298.6041 -189978.5116 -155449.6759 299.1714 12.5445 40.2620 561051.0761 6.0931 6.1154 PRESSURE: 8934000 3.15995 128.883 101.488 128.884 151.273 19.7931 101.488 19.7937 -121.095 GPRESSURE: 8934000 53.2371 155.132 141.96 49.2169 199.938 15.9796 76.926 27.7291 -119.402 PRESSAVG: 8934000 27.2474 26.9755 -9.52898 26.9755 -6.92441 12.9721 -9.52899 12.9722 -29.7862 GPRESSAVG: 8934000 27.2926 27.3051 -9.61375 26.7279 -6.85546 12.9441 -9.8837 13.1997 -29.633 TIMING: 8934000 CPU: 23236.8, 0.00257591/step Wall: 23236.8, 0.00257591/step, 0.762755 hours remaining, 210.785156 MB of memory in use. ENERGY: 8934000 608.3269 1851.5957 1753.3736 94.9008 -212136.4124 18160.0284 0.0000 0.0000 34462.4327 -155205.7542 298.8761 -189668.1869 -155113.2016 298.9373 11.1124 44.5911 561032.9243 -3.1544 -3.0653 PRESSURE: 8935000 -349.197 -63.0859 -20.4406 -63.0861 -57.5073 -113.682 -20.4392 -113.684 -124.113 GPRESSURE: 8935000 -320.079 -41.1844 -13.702 -69.0637 -55.0555 -90.5331 7.27337 -62.808 -52.8273 PRESSAVG: 8935000 -31.3795 26.7589 -9.28424 26.7589 59.5518 9.26335 -9.28425 9.26331 -13.4894 GPRESSAVG: 8935000 -31.3629 26.5687 -9.32251 27.1251 59.5465 9.1736 -8.94812 9.33462 -13.485 TIMING: 8935000 CPU: 23239.4, 0.00257224/step Wall: 23239.4, 0.00257224/step, 0.760954 hours remaining, 210.785156 MB of memory in use. ENERGY: 8935000 597.0973 1753.9712 1741.4355 86.8908 -211959.3450 17982.3141 0.0000 0.0000 34480.7652 -155316.8709 299.0351 -189797.6361 -155222.4454 299.3359 -176.9392 -142.6539 563983.7399 4.8943 4.8995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8935000 WRITING COORDINATES TO DCD FILE MD.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 -28.8423 278.342 10.4858 278.342 24.442 50.8319 10.4856 50.8299 168.029 GPRESSURE: 8936000 -10.9781 229.238 30.433 309.363 60.3187 88.466 -6.53576 53.3436 206.866 PRESSAVG: 8936000 -18.682 4.43323 1.62078 4.43325 35.8518 -12.6055 1.62073 -12.6055 -31.692 GPRESSAVG: 8936000 -18.5754 4.38199 1.60628 4.13795 35.8971 -12.6829 1.76773 -12.651 -31.7448 TIMING: 8936000 CPU: 23242, 0.00264327/step Wall: 23242, 0.00264327/step, 0.781232 hours remaining, 210.785156 MB of memory in use. ENERGY: 8936000 567.7766 1791.5552 1743.5092 99.7496 -212608.6979 18388.2457 0.0000 0.0000 34706.0635 -155311.7982 300.9890 -190017.8617 -155212.3459 299.2239 54.5428 85.4023 562553.0358 -4.8407 -4.8077 LDB: ============= START OF LOAD BALANCING ============== 23246.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23246.1 LDB: =============== DONE WITH MIGRATION ================ 23246.1 LDB: ============= START OF LOAD BALANCING ============== 23246.3 LDB: Largest compute 5842 load 0.026321 is 22.1% of average load 0.119231 LDB: Average compute 0.001346 is 1.1% of average load 0.119231 LDB: TIME 23246.3 LOAD: AVG 0.119231 MAX 0.166072 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 23246.3 LOAD: AVG 0.119231 MAX 0.166072 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 23246.3 LOAD: AVG 0.119231 MAX 0.166072 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 23246.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23246.4 PRESSURE: 8937000 261.474 125.158 -39.5367 125.158 228.55 -117.092 -39.5361 -117.092 -21.2716 GPRESSURE: 8937000 307.168 122.355 -62.2658 41.0758 256.766 -6.40654 -45.7222 -137.033 -11.3192 PRESSAVG: 8937000 -23.7811 25.2169 -9.80134 25.2169 70.697 19.2346 -9.80133 19.2347 -31.3828 GPRESSAVG: 8937000 -23.8729 25.2127 -9.87584 25.3845 70.676 19.6596 -10.044 18.6383 -31.3684 TIMING: 8937000 CPU: 23244.6, 0.00258915/step Wall: 23244.6, 0.00258915/step, 0.764517 hours remaining, 211.042969 MB of memory in use. ENERGY: 8937000 578.4494 1768.0484 1751.6173 103.7504 -212891.9583 18282.8903 0.0000 0.0000 34524.9627 -155882.2397 299.4184 -190407.2024 -155789.2166 298.4311 156.2510 184.2048 559928.5482 5.1777 5.1449 PRESSURE: 8938000 236.524 203.199 -63.6308 203.199 -267.061 33.4162 -63.6305 33.4165 -133.468 GPRESSURE: 8938000 278.573 226.579 -108.131 157.944 -195.851 47.6326 -36.9514 -10.767 -135.323 PRESSAVG: 8938000 6.71375 31.8436 0.501451 31.8436 -24.8259 24.4474 0.501467 24.4475 38.586 GPRESSAVG: 8938000 6.4876 32.0495 0.489885 31.8523 -24.5963 24.2114 0.367274 24.444 38.593 TIMING: 8938000 CPU: 23247.2, 0.00257202/step Wall: 23247.2, 0.00257202/step, 0.758744 hours remaining, 211.042969 MB of memory in use. ENERGY: 8938000 616.2007 1783.7362 1761.8194 104.3898 -212814.3273 18279.8397 0.0000 0.0000 34503.0954 -155765.2460 299.2287 -190268.3414 -155669.7819 298.3221 -54.6681 -17.5336 558995.7646 6.8246 6.8281 PRESSURE: 8939000 -262.551 -25.954 79.9026 -25.9532 -116.519 -78.0612 79.9033 -78.062 -61.2651 GPRESSURE: 8939000 -216.994 -34.1408 36.9902 -32.5542 -49.1787 -68.2492 -1.00508 -9.33547 -69.7473 PRESSAVG: 8939000 6.37375 -3.21527 7.66911 -3.21526 -14.162 22.8256 7.66914 22.8256 -12.6045 GPRESSAVG: 8939000 6.50957 -3.15844 7.66135 -3.17916 -14.2241 22.9394 7.22947 22.9519 -12.6707 TIMING: 8939000 CPU: 23249.8, 0.00257669/step Wall: 23249.8, 0.00257669/step, 0.759407 hours remaining, 211.042969 MB of memory in use. ENERGY: 8939000 578.8161 1789.1672 1751.3511 97.5421 -212243.2446 17963.0158 0.0000 0.0000 34564.7667 -155498.5856 299.7636 -190063.3523 -155400.4334 298.5463 -146.7783 -111.9734 561947.5628 -6.7976 -6.7951 PRESSURE: 8940000 -276.734 108.846 5.91121 108.846 -62.1303 -111.054 5.91019 -111.055 141.162 GPRESSURE: 8940000 -244.77 12.3081 -20.0162 106.692 -24.3801 -71.532 -31.9058 -113.468 175.828 PRESSAVG: 8940000 -7.77752 17.5228 28.4857 17.5228 12.8493 -16.2169 28.4857 -16.2169 -38.9946 GPRESSAVG: 8940000 -7.62367 17.724 28.1967 17.5452 12.6843 -16.4946 28.6703 -15.7408 -39.0372 TIMING: 8940000 CPU: 23252.4, 0.00258147/step Wall: 23252.4, 0.00258147/step, 0.760099 hours remaining, 211.042969 MB of memory 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 607.1750 1783.4813 1736.5028 98.1400 -212096.2201 18032.3652 0.0000 0.0000 34512.1207 -155326.4350 299.3070 -189838.5558 -155232.0672 298.6516 -65.9007 -31.1074 561969.1705 -11.3076 -11.3255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8940000 WRITING COORDINATES TO DCD FILE MD.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 ============== 23256.4 LDB: ============== END OF LOAD BALANCING =============== 23256.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23256.4 LDB: ============= START OF LOAD BALANCING ============== 23256.7 LDB: Largest compute 5842 load 0.026508 is 22.3% of average load 0.119124 LDB: Average compute 0.001339 is 1.1% of average load 0.119124 LDB: TIME 23256.7 LOAD: AVG 0.119124 MAX 0.166791 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 23256.7 LOAD: AVG 0.119124 MAX 0.166791 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.148 MB LDB: TIME 23256.7 LOAD: AVG 0.119124 MAX 0.166791 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23256.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23256.7 PRESSURE: 8941000 -171.034 22.3807 38.5294 22.3803 312.196 -134.899 38.5295 -134.898 -128.364 GPRESSURE: 8941000 -147.169 -42.1773 42.6724 70.6668 338.305 -50.6193 -35.1271 -120.408 -61.756 PRESSAVG: 8941000 3.34532 34.0822 -20.9823 34.0822 44.1572 -30.3939 -20.9823 -30.3939 -29.6036 GPRESSAVG: 8941000 3.48422 34.1622 -21.3708 33.8246 44 -29.8374 -20.6999 -30.3341 -29.7415 TIMING: 8941000 CPU: 23255, 0.00259915/step Wall: 23255, 0.00259915/step, 0.764583 hours remaining, 211.808594 MB of memory in use. ENERGY: 8941000 595.8202 1745.1613 1743.4097 91.6479 -212776.6144 18357.7035 0.0000 0.0000 34649.6227 -155593.2491 300.4995 -190242.8718 -155502.8860 299.6160 4.2661 43.1267 561759.5012 5.9663 5.9142 PRESSURE: 8942000 -133.591 21.3595 -16.0611 21.3585 35.3098 -13.6185 -16.0619 -13.6194 177.638 GPRESSURE: 8942000 -54.3219 4.32087 26.7853 -65.4935 62.2664 11.0567 -112.18 104.575 174.11 PRESSAVG: 8942000 -36.5079 -10.4987 0.120183 -10.4987 51.8026 -15.7467 0.120159 -15.7467 -5.98745 GPRESSAVG: 8942000 -36.5698 -10.4658 0.525491 -10.4751 51.9315 -15.8889 0.0433796 -15.8953 -6.06035 TIMING: 8942000 CPU: 23257.5, 0.00257199/step Wall: 23257.5, 0.00257199/step, 0.755879 hours remaining, 212.007812 MB of memory in use. ENERGY: 8942000 580.3033 1785.0074 1746.0665 105.7432 -212639.8259 18327.6277 0.0000 0.0000 34392.2594 -155702.8184 298.2675 -190095.0779 -155610.6930 298.7278 26.4521 60.6849 561893.4692 3.1024 3.1004 PRESSURE: 8943000 11.3759 57.5655 -32.3201 57.5664 95.2644 -37.1733 -32.321 -37.1734 -124.693 GPRESSURE: 8943000 8.46441 48.9831 -149.366 127.211 140.774 -30.1832 -15.5884 -24.4085 -51.8511 PRESSAVG: 8943000 -22.7005 7.37761 1.84648 7.37762 2.51507 15.6174 1.84649 15.6175 42.0454 GPRESSAVG: 8943000 -22.8492 6.96422 1.19859 7.5647 2.32334 15.5172 2.12582 15.4232 42.2873 TIMING: 8943000 CPU: 23260.1, 0.00257255/step Wall: 23260.1, 0.00257255/step, 0.75533 hours remaining, 212.007812 MB of memory in use. ENERGY: 8943000 631.5019 1749.3783 1738.2035 103.5749 -212695.9670 18414.5770 0.0000 0.0000 34438.5130 -155620.2184 298.6686 -190058.7314 -155522.5450 298.4727 -6.0175 32.4625 562215.6961 7.2867 7.2538 PRESSURE: 8944000 100.513 57.6112 89.5535 57.6115 54.7586 -55.8207 89.5549 -55.8209 182.982 GPRESSURE: 8944000 129.315 115.76 40.2293 35.4812 97.5866 -58.4587 48.972 -129.602 213.865 PRESSAVG: 8944000 -2.9804 31.4005 27.543 31.4005 14.9597 26.9214 27.543 26.9214 -12.0883 GPRESSAVG: 8944000 -3.22906 32.2 28.1091 31.3516 15.3096 26.5592 27.3525 27.0551 -12.1353 TIMING: 8944000 CPU: 23262.7, 0.00257595/step Wall: 23262.7, 0.00257595/step, 0.755611 hours remaining, 212.007812 MB of memory in use. ENERGY: 8944000 642.4434 1722.8367 1732.9681 99.9845 -212687.7789 18650.7768 0.0000 0.0000 34296.7619 -155542.0076 297.4393 -189838.7695 -155450.1781 298.4244 112.7512 146.9222 562280.0694 -0.0363 -0.0182 LDB: ============= START OF LOAD BALANCING ============== 23266.7 LDB: ============== END OF LOAD BALANCING =============== 23266.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23266.7 LDB: ============= START OF LOAD BALANCING ============== 23267 LDB: Largest compute 5842 load 0.025926 is 21.8% of average load 0.119190 LDB: Average compute 0.001338 is 1.1% of average load 0.119190 LDB: TIME 23267 LOAD: AVG 0.11919 MAX 0.169294 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 23267 LOAD: AVG 0.11919 MAX 0.169294 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: TIME 23267 LOAD: AVG 0.11919 MAX 0.169294 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23267 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23267 PRESSURE: 8945000 -329.602 -72.3851 14.5619 -72.3852 256.446 47.6954 14.5624 47.6951 114.197 GPRESSURE: 8945000 -255.24 -80.3017 102.686 -14.4965 251.973 101.52 -15.7418 50.9029 138.942 PRESSAVG: 8945000 -62.6529 22.0382 11.5502 22.0383 20.2346 20.7723 11.5501 20.7723 31.3674 GPRESSAVG: 8945000 -62.6487 21.1892 11.2709 22.2496 20.1316 21.1987 11.0278 20.6728 31.4504 TIMING: 8945000 CPU: 23265.3, 0.00258954/step Wall: 23265.3, 0.00258954/step, 0.75888 hours remaining, 211.554688 MB of memory in use. ENERGY: 8945000 608.3761 1791.4681 1730.3209 97.5606 -212610.4733 18351.2358 0.0000 0.0000 34388.8844 -155642.6274 298.2382 -190031.5118 -155558.6760 298.1655 13.6804 45.2248 560390.4185 -3.6837 -3.6889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8945000 WRITING VELOCITIES TO RESTART FILE AT STEP 8945000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8945000 WRITING COORDINATES TO RESTART FILE AT STEP 8945000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8946000 126.514 57.9914 -4.49768 57.9918 -394.625 96.0337 -4.49847 96.0339 -26.3357 GPRESSURE: 8946000 160.184 90.3946 11.5431 44.7638 -337.18 72.5144 -38.3739 134.579 -9.04612 PRESSAVG: 8946000 -10.0726 10.8031 23.1833 10.803 10.8841 -0.752947 23.1833 -0.752888 2.09347 GPRESSAVG: 8946000 -10.1769 10.8998 23.1062 10.6553 10.6848 -0.522005 23.3246 -0.956906 2.20711 TIMING: 8946000 CPU: 23267.9, 0.00259122/step Wall: 23267.9, 0.00259122/step, 0.758651 hours remaining, 211.554688 MB of memory in use. ENERGY: 8946000 596.0343 1798.3908 1727.9442 104.9703 -211886.7819 18204.5833 0.0000 0.0000 34411.7698 -155043.0892 298.4367 -189454.8590 -154946.7904 299.0608 -98.1488 -62.0139 563488.0412 0.9683 0.9050 PRESSURE: 8947000 -1.7309 -97.2823 76.0214 -97.2827 -31.869 -20.471 76.0218 -20.4719 -60.4673 GPRESSURE: 8947000 50.5045 -79.8202 95.3437 -84.065 -8.73678 4.78301 39.562 33.278 -46.362 PRESSAVG: 8947000 -28.4245 -29.5103 -24.8357 -29.5103 14.6053 15.197 -24.8357 15.197 26.197 GPRESSAVG: 8947000 -28.1509 -29.1829 -24.7129 -29.3948 14.4431 15.1816 -24.6993 15.1584 26.152 TIMING: 8947000 CPU: 23270.4, 0.00257406/step Wall: 23270.4, 0.00257406/step, 0.752911 hours remaining, 211.554688 MB of memory in use. ENERGY: 8947000 633.3682 1741.9070 1761.8710 100.0827 -212007.7406 18251.2209 0.0000 0.0000 34279.4771 -155239.8136 297.2894 -189519.2907 -155138.9464 299.6997 -31.3557 -1.5315 562811.5370 4.1259 4.1481 PRESSURE: 8948000 -144.058 -39.8265 88.1473 -39.8261 -221.741 98.3321 88.1475 98.3312 -125.771 GPRESSURE: 8948000 -98.7721 -86.6834 97.5568 -48.0309 -241.345 2.0494 100.841 138.05 -56.2204 PRESSAVG: 8948000 -12.3283 -10.6657 2.76581 -10.6657 -7.26861 6.05008 2.76578 6.0501 31.4613 GPRESSAVG: 8948000 -12.6291 -10.2929 3.24092 -11.1378 -7.23845 6.05939 2.07659 6.24688 31.6227 TIMING: 8948000 CPU: 23273, 0.00257704/step Wall: 23273, 0.00257704/step, 0.753068 hours remaining, 211.554688 MB of memory in use. ENERGY: 8948000 566.0482 1804.9417 1754.1533 106.5310 -212230.1099 18081.8410 0.0000 0.0000 34482.3087 -155434.2859 299.0485 -189916.5946 -155345.0111 298.7987 -163.8568 -132.1124 562111.6323 3.9548 3.9184 LDB: ============= START OF LOAD BALANCING ============== 23277.1 LDB: ============== END OF LOAD BALANCING =============== 23277.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23277.1 LDB: ============= START OF LOAD BALANCING ============== 23277.3 LDB: Largest compute 5842 load 0.025962 is 21.8% of average load 0.119191 LDB: Average compute 0.001335 is 1.1% of average load 0.119191 LDB: TIME 23277.3 LOAD: AVG 0.119191 MAX 0.168013 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.379 MB LDB: TIME 23277.3 LOAD: AVG 0.119191 MAX 0.168013 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.578 MB LDB: TIME 23277.3 LOAD: AVG 0.119191 MAX 0.168013 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23277.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23277.3 PRESSURE: 8949000 -6.71117 -86.5019 -115.202 -86.5027 98.41 160.078 -115.202 160.078 41.5055 GPRESSURE: 8949000 61.4432 -40.9576 -105.437 -42.4834 135.101 110.597 -132.692 204.304 34.3251 PRESSAVG: 8949000 -35.0475 8.01026 23.2806 8.01024 30.9552 0.700533 23.2806 0.700503 -11.3104 GPRESSAVG: 8949000 -34.8247 7.63215 22.9112 8.27569 30.9777 0.592985 23.813 0.918103 -11.4831 TIMING: 8949000 CPU: 23275.6, 0.0025968/step Wall: 23275.6, 0.0025968/step, 0.758123 hours remaining, 211.359375 MB of memory in use. ENERGY: 8949000 592.0622 1711.6267 1748.0141 120.4639 -212719.7955 18349.0200 0.0000 0.0000 34419.5557 -155779.0529 298.5042 -190198.6086 -155687.2444 299.3069 44.4015 76.9565 560841.7658 -5.1342 -5.1100 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8950000 WRITING COORDINATES TO RESTART FILE AT STEP 8950000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8950000 -257.27 144.007 -62.7827 144.006 -151.597 -34.4368 -62.7822 -34.4372 -105.755 GPRESSURE: 8950000 -269.518 81.1856 -145.207 110.838 -105.047 -51.4562 0.129096 -84.7576 -47.1113 PRESSAVG: 8950000 13.2247 -16.5975 23.4638 -16.5975 -7.09103 -24.0493 23.4638 -24.0493 -4.39851 GPRESSAVG: 8950000 13.3506 -16.3196 23.1834 -16.6818 -7.16245 -24.0715 23.5609 -24.2073 -4.07067 TIMING: 8950000 CPU: 23278.3, 0.00266621/step Wall: 23278.3, 0.00266621/step, 0.777644 hours remaining, 211.562500 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: 8950000 589.6793 1769.4405 1740.4369 105.0291 -212261.5228 18025.5442 0.0000 0.0000 34368.7911 -155662.6017 298.0640 -190031.3928 -155565.0750 297.9443 -171.5408 -140.5588 562682.3704 0.5784 0.7058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8950000 WRITING VELOCITIES TO RESTART FILE AT STEP 8950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8951000 -265.232 -22.8774 68.2403 -22.8773 -188.722 -150.463 68.2412 -150.464 -37.0685 GPRESSURE: 8951000 -244.629 -39.8434 53.7821 -29.2408 -142.818 -84.5926 39.0469 -69.3633 0.390307 PRESSAVG: 8951000 -2.57395 -3.26039 -0.1023 -3.26044 -0.543365 -25.1377 -0.102254 -25.1377 -3.17009 GPRESSAVG: 8951000 -2.40293 -3.64146 0.2292 -3.10471 -0.374417 -24.7666 -0.469092 -25.2007 -3.36979 TIMING: 8951000 CPU: 23280.9, 0.00257896/step Wall: 23280.9, 0.00257896/step, 0.75148 hours remaining, 211.562500 MB of memory in use. ENERGY: 8951000 671.6410 1836.2965 1736.9195 106.0998 -212256.0022 17965.9315 0.0000 0.0000 34452.3684 -155486.7454 298.7888 -189939.1139 -155395.0933 298.5930 -163.6743 -129.0191 561378.3780 -2.0958 -2.0490 PRESSURE: 8952000 -62.4292 -55.0862 -135.282 -55.0865 -85.3517 35.8347 -135.282 35.8356 90.3534 GPRESSURE: 8952000 -35.4199 6.51748 -97.6524 -146.825 -51.2191 71.2016 -199.065 52.077 130.12 PRESSAVG: 8952000 -5.12896 3.75934 -25.5861 3.75932 19.9679 4.81131 -25.5861 4.81131 -29.6435 GPRESSAVG: 8952000 -5.26726 3.90283 -25.2439 3.75267 20.1953 4.3896 -25.5917 4.84071 -29.7506 TIMING: 8952000 CPU: 23283.4, 0.00256666/step Wall: 23283.4, 0.00256666/step, 0.747183 hours remaining, 211.562500 MB of memory in use. ENERGY: 8952000 649.4353 1794.6486 1755.6157 104.7255 -212679.2572 18603.1165 0.0000 0.0000 34405.9678 -155365.7478 298.3864 -189771.7156 -155272.2879 299.0500 -19.1425 14.4937 561384.8997 -4.9349 -4.9408 LDB: ============= START OF LOAD BALANCING ============== 23287.5 LDB: ============== END OF LOAD BALANCING =============== 23287.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23287.5 LDB: ============= START OF LOAD BALANCING ============== 23287.7 LDB: Largest compute 5842 load 0.025300 is 21.2% of average load 0.119226 LDB: Average compute 0.001339 is 1.1% of average load 0.119226 LDB: TIME 23287.7 LOAD: AVG 0.119226 MAX 0.166899 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 23287.7 LOAD: AVG 0.119226 MAX 0.166899 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 23287.7 LOAD: AVG 0.119226 MAX 0.166899 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23287.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23287.7 PRESSURE: 8953000 204.421 125.744 24.2754 125.744 -105.839 -110.395 24.275 -110.395 87.0935 GPRESSURE: 8953000 266.669 118.534 66.661 83.7544 -105.331 -115.021 97.5507 -243.721 122.241 PRESSAVG: 8953000 1.13724 -39.4949 16.3962 -39.4949 -12.8325 -7.06671 16.3962 -7.06673 -3.00771 GPRESSAVG: 8953000 1.06437 -39.5483 16.2009 -39.4816 -13.0122 -6.91204 16.4047 -7.02289 -2.78015 TIMING: 8953000 CPU: 23286, 0.00258694/step Wall: 23286, 0.00258694/step, 0.752367 hours remaining, 210.785156 MB of memory in use. ENERGY: 8953000 620.4496 1774.7007 1710.0348 97.9380 -212846.2632 18509.8548 0.0000 0.0000 34377.8538 -155755.4315 298.1426 -190133.2853 -155657.4353 299.0680 61.8921 94.5267 561932.9171 -4.9010 -4.9093 PRESSURE: 8954000 243.907 -127.407 15.0392 -127.405 149.698 82.7172 15.0401 82.7184 -16.4685 GPRESSURE: 8954000 274.267 -31.2177 -32.7091 -94.7741 166.679 108.089 -15.7598 25.7193 30.5389 PRESSAVG: 8954000 17.9308 -12.7828 13.8889 -12.7828 -2.8708 -20.48 13.8889 -20.48 -7.29588 GPRESSAVG: 8954000 17.6646 -13.4695 13.7836 -11.8904 -3.10592 -20.247 13.9818 -20.3007 -7.12721 TIMING: 8954000 CPU: 23288.6, 0.00257617/step Wall: 23288.6, 0.00257617/step, 0.748519 hours remaining, 210.785156 MB of memory in use. ENERGY: 8954000 578.3549 1767.8741 1747.6741 98.7313 -212896.4895 18612.3463 0.0000 0.0000 34362.0428 -155729.4660 298.0055 -190091.5088 -155632.2065 297.9460 125.7123 157.1617 561267.1842 2.5881 2.4772 PRESSURE: 8955000 -158.949 78.5423 -2.22703 78.5419 65.8107 23.6555 -2.22562 23.6542 -264.528 GPRESSURE: 8955000 -93.1316 27.6176 -35.4573 135.329 81.3424 76.5053 -19.3577 -3.80895 -249.418 PRESSAVG: 8955000 4.76741 14.9953 -19.0924 14.9953 -13.7737 7.2209 -19.0925 7.22091 17.1024 GPRESSAVG: 8955000 4.69732 15.5429 -19.2348 14.4066 -13.3983 6.98262 -19.4178 7.09727 16.7757 TIMING: 8955000 CPU: 23291.2, 0.00257535/step Wall: 23291.2, 0.00257535/step, 0.747566 hours remaining, 210.785156 MB of memory in use. ENERGY: 8955000 593.0175 1822.6786 1749.4464 86.5132 -212602.4511 18126.9081 0.0000 0.0000 34604.3226 -155619.5647 300.1066 -190223.8873 -155525.7743 298.4598 -119.2221 -87.0691 560864.1409 2.6987 2.6916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8955000 WRITING COORDINATES TO DCD FILE MD.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 88.4663 -117.064 -103.57 -117.065 -96.4332 51.3076 -103.57 51.3071 -45.1475 GPRESSURE: 8956000 104.16 -118.386 -57.0793 -44.4719 -51.7877 68.1538 -132.725 -59.8044 1.27347 PRESSAVG: 8956000 7.39871 22.0867 -13.2799 22.0867 -35.346 -27.3489 -13.2799 -27.3489 19.0323 GPRESSAVG: 8956000 7.47768 22.3816 -13.1045 21.6279 -35.1433 -27.4427 -12.87 -27.3897 19.2217 TIMING: 8956000 CPU: 23293.8, 0.0025971/step Wall: 23293.8, 0.0025971/step, 0.753159 hours remaining, 210.785156 MB of memory in use. ENERGY: 8956000 575.7383 1832.4506 1715.8451 107.2696 -212000.4458 18045.3109 0.0000 0.0000 34556.5956 -155167.2356 299.6927 -189723.8312 -155075.6285 299.9101 -17.7048 17.8818 560433.4912 -2.9717 -2.8147 LDB: ============= START OF LOAD BALANCING ============== 23297.8 LDB: ============== END OF LOAD BALANCING =============== 23297.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23297.8 LDB: ============= START OF LOAD BALANCING ============== 23298.1 LDB: Largest compute 5842 load 0.024914 is 20.9% of average load 0.119230 LDB: Average compute 0.001339 is 1.1% of average load 0.119230 LDB: TIME 23298.1 LOAD: AVG 0.11923 MAX 0.168158 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 23298.1 LOAD: AVG 0.11923 MAX 0.168158 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 23298.1 LOAD: AVG 0.11923 MAX 0.168158 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 23298.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23298.1 PRESSURE: 8957000 -199.859 15.2602 279.745 15.2594 -31.3845 -12.4036 279.746 -12.4024 140.777 GPRESSURE: 8957000 -129.648 5.06634 302.875 -37.4911 -5.53684 -91.5367 155.891 33.434 148.329 PRESSAVG: 8957000 19.0158 13.383 1.09716 13.383 -34.4538 3.35328 1.09719 3.35329 29.2339 GPRESSAVG: 8957000 19.2012 13.352 1.15066 13.9568 -34.7084 3.12292 1.22695 3.6269 29.4011 TIMING: 8957000 CPU: 23296.3, 0.00258243/step Wall: 23296.3, 0.00258243/step, 0.748189 hours remaining, 212.835938 MB of memory in use. ENERGY: 8957000 619.5419 1745.2739 1719.8239 113.8513 -212184.2447 18298.3546 0.0000 0.0000 34270.9176 -155416.4816 297.2152 -189687.3992 -155322.6020 299.6806 -30.1556 4.3813 561764.3713 4.5986 4.6313 PRESSURE: 8958000 -159.144 66.4124 -85.5953 66.4136 178.495 -47.0203 -85.5957 -47.0203 -15.8744 GPRESSURE: 8958000 -145.982 81.9579 -51.2532 24.9756 262.338 -124.887 -153.441 -9.68298 -6.09545 PRESSAVG: 8958000 25.2948 13.2757 -9.75941 13.2757 -11.6454 -2.64058 -9.75942 -2.64057 -6.03673 GPRESSAVG: 8958000 25.2156 13.3096 -10.1636 12.8587 -11.2894 -2.4533 -9.79045 -2.99826 -6.02489 TIMING: 8958000 CPU: 23298.9, 0.00258037/step Wall: 23298.9, 0.00258037/step, 0.746874 hours remaining, 213.035156 MB of memory in use. ENERGY: 8958000 589.4886 1758.2326 1711.4584 98.2170 -212582.9181 18272.9682 0.0000 0.0000 34622.8797 -155529.6734 300.2676 -190152.5531 -155433.3600 298.9832 1.1588 36.7534 561764.7922 2.5375 2.6338 PRESSURE: 8959000 -120.848 211.794 -31.4588 211.793 -21.9574 77.8652 -31.4593 77.8655 -336.867 GPRESSURE: 8959000 -50.9505 300.251 1.6906 173.979 -25.0715 166.572 -113.527 51.5004 -317.712 PRESSAVG: 8959000 19.1766 4.98633 14.9586 4.98634 6.29063 24.891 14.9586 24.8909 -4.9546 GPRESSAVG: 8959000 19.4774 4.93688 15.538 4.93109 6.17518 25.0899 14.6699 25.0713 -5.09545 TIMING: 8959000 CPU: 23301.5, 0.00257062/step Wall: 23301.5, 0.00257062/step, 0.743338 hours remaining, 213.035156 MB of memory in use. ENERGY: 8959000 602.6559 1835.5861 1725.6010 94.2119 -212116.4145 18013.6348 0.0000 0.0000 34414.2650 -155430.4597 298.4584 -189844.7248 -155334.3793 298.6575 -159.8906 -131.2446 561711.6180 6.8376 6.8524 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 8960000 -202.215 90.4813 32.1682 90.4822 -88.402 82.1839 32.1677 82.1831 -258.845 GPRESSURE: 8960000 -176.366 38.2798 -14.4801 109.462 -48.4986 120.614 71.0119 54.9227 -216.693 PRESSAVG: 8960000 7.69474 -14.3617 1.79438 -14.3617 -18.2078 19.9337 1.79436 19.9336 9.59664 GPRESSAVG: 8960000 7.62331 -14.2292 1.61575 -14.5525 -17.9775 20.1585 2.16452 19.6884 9.59688 TIMING: 8960000 CPU: 23304.1, 0.00259056/step Wall: 23304.1, 0.00259056/step, 0.748385 hours remaining, 213.035156 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: 8960000 625.5412 1759.9400 1725.4497 116.1026 -212397.5824 18260.6406 0.0000 0.0000 34454.4739 -155455.4346 298.8071 -189909.9084 -155355.8880 298.8615 -183.1541 -147.1857 563168.5483 -0.3055 -0.2524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8960000 LDB: ============= START OF LOAD BALANCING ============== 23308.1 LDB: ============== END OF LOAD BALANCING =============== 23308.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23308.1 LDB: ============= START OF LOAD BALANCING ============== 23308.4 LDB: Largest compute 5842 load 0.025378 is 21.3% of average load 0.119296 LDB: Average compute 0.001338 is 1.1% of average load 0.119296 LDB: TIME 23308.4 LOAD: AVG 0.119296 MAX 0.167345 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.699 MB LDB: TIME 23308.4 LOAD: AVG 0.119296 MAX 0.167345 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.699 MB LDB: TIME 23308.4 LOAD: AVG 0.119296 MAX 0.167345 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.699 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23308.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23308.4 PRESSURE: 8961000 -42.4752 29.3077 -34.0482 29.3076 -60.4969 -63.2852 -34.0485 -63.2837 37.2239 GPRESSURE: 8961000 -58.3863 42.4013 -45.6093 -18.1437 34.9864 -12.6857 64.6025 -105.343 35.3024 PRESSAVG: 8961000 -1.27354 23.7238 -8.17881 23.7238 -27.6234 16.024 -8.17884 16.024 19.5089 GPRESSAVG: 8961000 -1.12247 23.0994 -7.86445 23.792 -28.1066 15.9508 -8.83474 16.0408 19.5412 TIMING: 8961000 CPU: 23306.7, 0.00258687/step Wall: 23306.7, 0.00258687/step, 0.7466 hours remaining, 212.066406 MB of memory in use. ENERGY: 8961000 607.7031 1765.6096 1743.3325 98.1239 -212157.4483 18130.9152 0.0000 0.0000 34376.6920 -155435.0720 298.1325 -189811.7640 -155340.6643 298.8370 -21.9161 3.9675 561276.2140 -3.1293 -3.2293 PRESSURE: 8962000 -93.733 -6.60244 124.146 -6.60288 -238.113 22.4881 124.145 22.4863 100.141 GPRESSURE: 8962000 -29.2635 11.1627 149.294 5.12066 -154.201 47.3685 87.1657 31.5831 54.2259 PRESSAVG: 8962000 14.5869 -13.243 19.7135 -13.243 -26.7652 27.4582 19.7135 27.4582 -7.03578 GPRESSAVG: 8962000 14.5573 -12.7456 19.5018 -12.912 -26.6344 27.7669 20.1144 27.5286 -7.06965 TIMING: 8962000 CPU: 23309.2, 0.00257459/step Wall: 23309.2, 0.00257459/step, 0.742339 hours remaining, 212.066406 MB of memory in use. ENERGY: 8962000 582.5054 1790.0049 1734.8468 102.6641 -212294.0886 18189.9887 0.0000 0.0000 34202.0562 -155692.0225 296.6180 -189894.0787 -155604.6993 298.7772 -77.2352 -43.0796 563445.3971 -6.4047 -6.3823 PRESSURE: 8963000 -178.57 25.8959 -53.102 25.8965 -169.82 39.2123 -53.1011 39.2112 -6.3337 GPRESSURE: 8963000 -174.092 46.4799 -12.8979 86.6262 -108.835 43.485 -22.9178 35.2009 26.5004 PRESSAVG: 8963000 7.83969 -16.2494 33.7917 -16.2493 9.45655 -0.369901 33.7917 -0.369941 -13.04 GPRESSAVG: 8963000 7.83397 -15.6479 34.1492 -17.1092 9.64212 -0.540558 33.3665 -0.515526 -13.1641 TIMING: 8963000 CPU: 23311.8, 0.00256671/step Wall: 23311.8, 0.00256671/step, 0.739354 hours remaining, 212.066406 MB of memory in use. ENERGY: 8963000 614.9295 1792.5607 1742.8728 95.9188 -212740.0324 18322.1778 0.0000 0.0000 34759.3114 -155412.2615 301.4508 -190171.5729 -155316.3561 299.0066 -118.2412 -85.4754 562659.2206 1.4188 1.4373 PRESSURE: 8964000 -142.657 6.99104 -64.9874 6.99164 -164.311 -17.3305 -64.9859 -17.3291 -159.081 GPRESSURE: 8964000 -119.082 -4.2426 -47.6629 73.9815 -111.032 -31.8605 -113.935 -13.1991 -137.279 PRESSAVG: 8964000 -16.6229 -24.7329 -19.7441 -24.7329 -0.425003 7.59199 -19.7441 7.59204 17.9013 GPRESSAVG: 8964000 -16.6863 -25.1871 -19.769 -24.4101 -0.333114 7.40629 -19.4291 7.66189 18.0568 TIMING: 8964000 CPU: 23314.4, 0.00257414/step Wall: 23314.4, 0.00257414/step, 0.740781 hours remaining, 212.066406 MB of memory in use. ENERGY: 8964000 627.9849 1741.4280 1757.6142 103.6800 -212217.6457 18039.0153 0.0000 0.0000 34462.8817 -155485.0415 298.8800 -189947.9233 -155387.0064 298.7425 -155.3496 -122.4645 562194.2134 0.2844 0.3458 LDB: ============= START OF LOAD BALANCING ============== 23318.4 LDB: ============== END OF LOAD BALANCING =============== 23318.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23318.4 LDB: ============= START OF LOAD BALANCING ============== 23318.7 LDB: Largest compute 5842 load 0.024897 is 20.9% of average load 0.119236 LDB: Average compute 0.001335 is 1.1% of average load 0.119236 LDB: TIME 23318.7 LOAD: AVG 0.119236 MAX 0.168187 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 23318.7 LOAD: AVG 0.119236 MAX 0.168187 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: TIME 23318.7 LOAD: AVG 0.119236 MAX 0.168187 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23318.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23318.7 WRITING VELOCITIES TO RESTART FILE AT STEP 8965000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8965000 WRITING COORDINATES TO RESTART FILE AT STEP 8965000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8965000 -135.267 57.0459 -96.6311 57.0465 12.3225 96.7241 -96.6311 96.7241 -269.236 GPRESSURE: 8965000 -165.952 39.5534 -76.9057 -40.8061 69.9688 61.8321 -132.293 139.723 -191.86 PRESSAVG: 8965000 -34.3149 -9.14663 11.2301 -9.14664 42.415 1.26868 11.23 1.26869 -1.15367 GPRESSAVG: 8965000 -34.425 -9.12944 11.2664 -8.96119 42.4447 1.49257 11.4215 1.36588 -0.949468 TIMING: 8965000 CPU: 23318, 0.00366856/step Wall: 23318, 0.00366856/step, 1.05471 hours remaining, 212.136719 MB of memory in use. ENERGY: 8965000 621.2638 1777.9018 1757.6490 98.2081 -212230.3161 18243.4710 0.0000 0.0000 34466.1087 -155265.7137 298.9080 -189731.8224 -155172.1332 299.5948 -130.7267 -95.9477 561287.7395 2.3155 2.3567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8965000 PRESSURE: 8966000 -110.824 67.9469 26.7157 67.9465 -30.2326 64.5788 26.716 64.5778 38.5958 GPRESSURE: 8966000 -60.0151 48.4327 23.1798 45.3431 4.81443 9.97495 33.2625 39.3914 36.7479 PRESSAVG: 8966000 -18.6815 10.5746 15.6115 10.5747 0.316219 5.54786 15.6115 5.54787 21.3455 GPRESSAVG: 8966000 -18.7112 10.5466 15.9106 10.7196 0.195137 5.53447 15.6568 5.33859 21.1452 TIMING: 8966000 CPU: 23320.6, 0.00258191/step Wall: 23320.6, 0.00258191/step, 0.741581 hours remaining, 212.136719 MB of memory in use. ENERGY: 8966000 602.6684 1790.6437 1726.3053 103.9545 -212301.8361 18225.2219 0.0000 0.0000 34564.5672 -155288.4751 299.7619 -189853.0423 -155190.3764 300.1746 -34.1534 -6.1509 561693.2017 0.9934 0.8764 PRESSURE: 8967000 -121.322 -30.3886 117.095 -30.3873 -97.924 3.37951 117.096 3.37819 -258.238 GPRESSURE: 8967000 -85.3202 -106.711 95.524 -10.0268 -49.3123 -20.5506 164.696 85.2281 -239.715 PRESSAVG: 8967000 7.76605 -12.6716 -13.327 -12.6716 -28.5051 7.48979 -13.327 7.4898 26.4278 GPRESSAVG: 8967000 7.71124 -13.198 -13.3875 -12.7008 -28.4211 7.41486 -13.5186 7.66968 26.3699 TIMING: 8967000 CPU: 23323.2, 0.00256958/step Wall: 23323.2, 0.00256958/step, 0.737325 hours remaining, 212.136719 MB of memory in use. ENERGY: 8967000 624.9703 1748.7171 1716.1659 105.5945 -211997.8440 17942.5867 0.0000 0.0000 34708.7493 -155151.0602 301.0123 -189859.8095 -155048.7618 300.3887 -159.1612 -124.7826 561793.1247 1.8963 1.8867 PRESSURE: 8968000 -2.06761 -152.722 -127.485 -152.722 -131.739 123.243 -127.485 123.242 -366.336 GPRESSURE: 8968000 16.898 -230.019 -126.039 -71.3584 -86.676 238.765 -150.286 16.878 -332.528 PRESSAVG: 8968000 20.192 -10.0065 5.48432 -10.0065 4.75521 -7.55778 5.48426 -7.55778 -11.431 GPRESSAVG: 8968000 20.3449 -9.62698 5.46107 -9.81095 4.21117 -7.12802 5.55957 -7.86995 -11.3546 TIMING: 8968000 CPU: 23325.8, 0.00257277/step Wall: 23325.8, 0.00257277/step, 0.737527 hours remaining, 212.136719 MB of memory in use. ENERGY: 8968000 579.5269 1782.3630 1716.5276 91.6762 -212000.3697 17991.2210 0.0000 0.0000 34761.1651 -155077.8898 301.4669 -189839.0550 -154982.7953 300.1279 -166.7142 -134.1019 563585.5499 4.5054 4.4005 LDB: ============= START OF LOAD BALANCING ============== 23329.8 LDB: ============== END OF LOAD BALANCING =============== 23329.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23329.8 LDB: ============= START OF LOAD BALANCING ============== 23330.1 LDB: Largest compute 5841 load 0.024737 is 20.8% of average load 0.119195 LDB: Average compute 0.001337 is 1.1% of average load 0.119195 LDB: TIME 23330.1 LOAD: AVG 0.119195 MAX 0.167754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 23330.1 LOAD: AVG 0.119195 MAX 0.167754 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: TIME 23330.1 LOAD: AVG 0.119195 MAX 0.167754 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23330.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23330.1 PRESSURE: 8969000 -65.6463 -51.6761 -61.9716 -51.6758 70.2961 220.297 -61.972 220.297 104.833 GPRESSURE: 8969000 -32.6746 -78.4479 -63.2432 -50.8795 114.65 149.135 -120.212 234.818 118.526 PRESSAVG: 8969000 17.1532 14.4539 4.67387 14.4539 -47.6333 -9.32028 4.67389 -9.32026 28.2532 GPRESSAVG: 8969000 17.3657 14.8054 4.56838 14.8322 -47.6671 -9.97379 4.61407 -8.72937 28.0813 TIMING: 8969000 CPU: 23328.4, 0.00258736/step Wall: 23328.4, 0.00258736/step, 0.740992 hours remaining, 210.273438 MB of memory in use. ENERGY: 8969000 617.3091 1816.6505 1736.4749 103.5332 -212929.0355 18520.8834 0.0000 0.0000 34554.3140 -155579.8703 299.6729 -190134.1844 -155484.8972 298.8889 36.4942 66.8338 561825.8333 -0.7423 -0.7400 PRESSURE: 8970000 303.318 46.5462 35.0396 46.5463 -92.8077 18.3899 35.04 18.3894 127.612 GPRESSURE: 8970000 319.645 9.9841 -46.7313 -53.0799 -35.9799 -38.0754 89.9935 -21.3787 152.691 PRESSAVG: 8970000 -17.4275 2.28717 10.5051 2.28721 7.52048 5.34651 10.5052 5.34651 -7.12503 GPRESSAVG: 8970000 -17.9306 2.18517 10.3574 1.73293 7.83392 5.98813 10.433 4.85758 -7.07903 TIMING: 8970000 CPU: 23330.9, 0.00256812/step Wall: 23330.9, 0.00256812/step, 0.734768 hours remaining, 210.273438 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: 8970000 618.7988 1757.8055 1738.3125 106.5977 -212797.1727 18542.3331 0.0000 0.0000 34419.7386 -155613.5867 298.5058 -190033.3252 -155526.9239 298.9907 112.7073 145.4521 560405.5047 -5.6773 -5.7252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8970000 WRITING COORDINATES TO DCD FILE MD.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 -30.8816 -53.7798 131.208 -53.7801 -131.21 -84.7629 131.209 -84.7625 169.819 GPRESSURE: 8971000 -26.1918 -17.6735 130.964 -14.9675 -56.6936 -41.9373 103.745 -129.904 189.832 PRESSAVG: 8971000 -8.72498 -17.2829 -8.71543 -17.2829 25.1696 -7.77269 -8.71539 -7.7727 -20.1716 GPRESSAVG: 8971000 -8.24734 -17.472 -8.4783 -17.6023 24.8092 -7.86252 -8.85264 -7.78314 -20.2681 TIMING: 8971000 CPU: 23333.6, 0.00262731/step Wall: 23333.6, 0.00262731/step, 0.750974 hours remaining, 210.273438 MB of memory in use. ENERGY: 8971000 621.1467 1814.1632 1724.3750 102.8355 -212403.5942 18249.4968 0.0000 0.0000 34466.0225 -155425.5545 298.9072 -189891.5770 -155332.3753 299.1305 2.5758 35.6488 562232.3508 -1.2423 -1.2354 PRESSURE: 8972000 -87.5713 48.9696 190.851 48.9699 69.386 297.754 190.851 297.754 221.449 GPRESSURE: 8972000 -51.1748 74.3702 254.391 21.7798 117.046 257.668 161.734 345.151 227.529 PRESSAVG: 8972000 9.57444 40.3165 0.438262 40.3164 0.735143 -4.2557 0.438259 -4.25564 -19.7218 GPRESSAVG: 8972000 9.37032 40.7108 0.223586 40.7551 0.78935 -4.3778 0.698413 -4.2155 -19.5423 TIMING: 8972000 CPU: 23336.1, 0.00257323/step Wall: 23336.1, 0.00257323/step, 0.734799 hours remaining, 210.273438 MB of memory in use. ENERGY: 8972000 578.8331 1744.2037 1758.0411 102.1247 -212716.4468 18410.0775 0.0000 0.0000 34528.2506 -155594.9160 299.4469 -190123.1666 -155495.6154 298.6044 67.7547 97.8002 560056.6048 -3.1374 -3.1275 LDB: ============= START OF LOAD BALANCING ============== 23340.2 LDB: ============== END OF LOAD BALANCING =============== 23340.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23340.2 LDB: ============= START OF LOAD BALANCING ============== 23340.4 LDB: Largest compute 5842 load 0.023513 is 19.7% of average load 0.119198 LDB: Average compute 0.001336 is 1.1% of average load 0.119198 LDB: TIME 23340.4 LOAD: AVG 0.119198 MAX 0.166345 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 23340.4 LOAD: AVG 0.119198 MAX 0.166345 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: TIME 23340.4 LOAD: AVG 0.119198 MAX 0.166345 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23340.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23340.4 PRESSURE: 8973000 -70.6215 72.3982 53.2048 72.397 -136.491 -74.7827 53.2052 -74.782 -228.319 GPRESSURE: 8973000 -47.6811 55.6017 -21.1149 61.9183 -96.1646 -100.319 100.998 -77.3632 -192.669 PRESSAVG: 8973000 -17.8343 -0.710953 2.75133 -0.710945 -6.39511 10.2526 2.75131 10.2527 7.71149 GPRESSAVG: 8973000 -17.87 -1.21294 2.77319 -1.08499 -6.00813 10.1936 2.30625 10.2679 7.41105 TIMING: 8973000 CPU: 23338.7, 0.00258702/step Wall: 23338.7, 0.00258702/step, 0.73802 hours remaining, 211.296875 MB of memory in use. ENERGY: 8973000 622.2954 1772.4885 1733.3040 110.1171 -212160.9446 17998.2494 0.0000 0.0000 34252.7181 -155671.7720 297.0573 -189924.4901 -155582.0765 298.6762 -145.1436 -112.1717 561913.4640 -5.5060 -5.4890 PRESSURE: 8974000 90.465 -90.764 -66.1172 -90.7657 46.3608 -78.6552 -66.1157 -78.6525 116.02 GPRESSURE: 8974000 87.2149 -150.888 50.0973 -30.8568 102.278 -59.3239 -61.0619 11.9225 163.282 PRESSAVG: 8974000 7.21467 22.3796 5.61223 22.3796 13.6182 7.72266 5.61225 7.72262 -20.16 GPRESSAVG: 8974000 7.2866 22.9631 5.87952 22.5433 13.5661 8.35165 5.62922 7.78765 -20.1528 TIMING: 8974000 CPU: 23341.3, 0.00257945/step Wall: 23341.3, 0.00257945/step, 0.735143 hours remaining, 211.296875 MB of memory in use. ENERGY: 8974000 580.9219 1761.7930 1705.2308 107.4686 -212440.7306 18279.9163 0.0000 0.0000 34598.2247 -155407.1754 300.0537 -190005.4001 -155311.1385 298.7004 84.2818 117.5914 561375.8939 0.2243 0.2333 PRESSURE: 8975000 -133.367 69.3752 111.508 69.376 -460.266 128.282 111.508 128.283 -163.987 GPRESSURE: 8975000 -108.095 47.6379 156.571 110.619 -408.344 182.369 126.198 112.009 -120.08 PRESSAVG: 8975000 43.4502 21.9511 -19.1582 21.9511 0.790687 -3.75698 -19.1582 -3.757 -30.7519 GPRESSAVG: 8975000 43.5611 21.7409 -19.208 22.0682 0.765146 -3.97104 -19.1003 -3.83513 -30.6137 TIMING: 8975000 CPU: 23343.9, 0.00257794/step Wall: 23343.9, 0.00257794/step, 0.733997 hours remaining, 211.296875 MB of memory in use. ENERGY: 8975000 587.1548 1814.8408 1748.6679 100.5154 -212035.5074 17929.9451 0.0000 0.0000 34513.2123 -155341.1711 299.3165 -189854.3834 -155242.1317 299.1472 -252.5398 -212.1730 560671.3178 4.4963 4.5709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8975000 WRITING COORDINATES TO DCD FILE MD.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 -50.7122 106.369 111.454 106.369 -344.651 212.407 111.455 212.409 42.8264 GPRESSURE: 8976000 -44.182 90.7259 177.921 147.674 -294.415 252.74 48.2545 170.505 81.2354 PRESSAVG: 8976000 18.2472 19.901 6.82967 19.901 -7.00047 -25.7418 6.82968 -25.7418 -21.5919 GPRESSAVG: 8976000 18.1433 20.0025 6.94492 20.0865 -6.96866 -25.6434 6.63897 -25.4663 -21.5757 TIMING: 8976000 CPU: 23346.5, 0.00258588/step Wall: 23346.5, 0.00258588/step, 0.735538 hours remaining, 211.296875 MB of memory in use. ENERGY: 8976000 624.3627 1767.3206 1725.8461 87.7382 -212663.2649 18264.1718 0.0000 0.0000 34619.6510 -155574.1745 300.2396 -190193.8255 -155484.8813 299.0626 -117.5122 -85.7871 562418.1518 -3.4484 -3.4670 LDB: ============= START OF LOAD BALANCING ============== 23350.5 LDB: ============== END OF LOAD BALANCING =============== 23350.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23350.5 LDB: ============= START OF LOAD BALANCING ============== 23350.8 LDB: Largest compute 5842 load 0.024553 is 20.6% of average load 0.119179 LDB: Average compute 0.001339 is 1.1% of average load 0.119179 LDB: TIME 23350.8 LOAD: AVG 0.119179 MAX 0.167851 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.355 MB LDB: TIME 23350.8 LOAD: AVG 0.119179 MAX 0.167851 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.426 MB LDB: TIME 23350.8 LOAD: AVG 0.119179 MAX 0.167851 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.426 MB LDB: ============== END OF LOAD BALANCING =============== 23350.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23350.8 PRESSURE: 8977000 144.495 50.493 -117.122 50.4934 -209.844 -105.019 -117.123 -105.018 -278.312 GPRESSURE: 8977000 121.492 53.7553 -11.1231 83.4272 -159.342 -125.797 -178.212 -59.3438 -197.052 PRESSAVG: 8977000 -15.4917 -6.06049 5.75684 -6.06049 18.579 34.3822 5.75686 34.3822 -0.289795 GPRESSAVG: 8977000 -15.5144 -6.21643 5.57844 -6.53887 18.4875 34.3358 5.94455 34.2697 0.025769 TIMING: 8977000 CPU: 23349, 0.00258147/step Wall: 23349, 0.00258147/step, 0.733567 hours remaining, 212.832031 MB of memory in use. ENERGY: 8977000 563.7494 1757.4406 1741.8809 100.2628 -212130.1113 18045.2098 0.0000 0.0000 34336.3383 -155585.2294 297.7825 -189921.5677 -155493.5540 298.6066 -114.5540 -78.3004 561249.4615 0.9325 0.9996 PRESSURE: 8978000 -129.103 150.46 0.943306 150.46 -62.1184 79.9375 0.942803 79.9379 -43.4195 GPRESSURE: 8978000 -62.2381 174.218 -29.3154 130.922 -8.03676 117.486 16.3499 46.4617 -62.443 PRESSAVG: 8978000 -19.4676 -0.739282 7.30197 -0.739293 15.5818 5.54492 7.30199 5.54488 16.8915 GPRESSAVG: 8978000 -19.3382 -0.278558 7.55506 -0.497066 15.5724 5.72333 7.00988 5.52657 16.6208 TIMING: 8978000 CPU: 23351.6, 0.00256971/step Wall: 23351.6, 0.00256971/step, 0.729511 hours remaining, 212.832031 MB of memory in use. ENERGY: 8978000 586.8041 1801.6306 1728.9526 94.4900 -211916.2166 17904.6594 0.0000 0.0000 34357.8876 -155441.7923 297.9694 -189799.6800 -155347.7978 298.8292 -78.2138 -44.2393 562987.7637 4.3352 4.2850 PRESSURE: 8979000 160.758 -121.478 -80.8209 -121.477 -132.072 -135.296 -80.8204 -135.297 -5.62324 GPRESSURE: 8979000 159.089 -104.727 -20.6716 -129.977 -48.0523 -20.1065 -112.072 -270.844 3.09791 PRESSAVG: 8979000 4.62191 25.8316 19.0514 25.8315 22.5008 -12.6625 19.0514 -12.6625 -19.6091 GPRESSAVG: 8979000 4.2991 25.9979 18.9799 25.2093 22.9961 -12.8664 19.2866 -12.5015 -19.7898 TIMING: 8979000 CPU: 23354.2, 0.00257324/step Wall: 23354.2, 0.00257324/step, 0.729799 hours remaining, 212.832031 MB of memory in use. ENERGY: 8979000 596.7373 1847.7853 1727.5710 98.6902 -212436.2311 18198.5641 0.0000 0.0000 34596.1568 -155370.7264 300.0358 -189966.8832 -155278.8273 299.2247 7.6874 38.0447 559288.9089 2.5045 2.5018 PRESSURE: 8980000 -11.9136 -93.2056 76.6207 -93.205 -177.513 36.7833 76.6215 36.7823 11.5015 GPRESSURE: 8980000 46.2171 -25.8785 55.8116 -96.352 -130.985 -26.917 55.1797 32.1007 8.81527 PRESSAVG: 8980000 -8.47454 -6.56569 9.86318 -6.56572 30.0622 -5.76219 9.8632 -5.76225 -6.26141 GPRESSAVG: 8980000 -8.40751 -6.71987 10.0753 -6.30464 30.0509 -5.71158 9.73195 -6.10142 -6.26008 TIMING: 8980000 CPU: 23356.8, 0.00257335/step Wall: 23356.8, 0.00257335/step, 0.729117 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: 8980000 623.8209 1820.5425 1729.9918 98.5929 -212242.4781 18281.4527 0.0000 0.0000 34640.3850 -155047.6923 300.4194 -189688.0773 -154944.4673 299.5567 -59.3085 -25.3176 562481.8221 5.1088 5.1278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8980000 WRITING COORDINATES TO DCD FILE MD.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 ============== 23360.9 LDB: ============== END OF LOAD BALANCING =============== 23360.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23360.9 LDB: ============= START OF LOAD BALANCING ============== 23361.1 LDB: Largest compute 5841 load 0.024686 is 20.7% of average load 0.119189 LDB: Average compute 0.001344 is 1.1% of average load 0.119189 LDB: TIME 23361.1 LOAD: AVG 0.119189 MAX 0.166372 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.777 MB LDB: TIME 23361.1 LOAD: AVG 0.119189 MAX 0.166372 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: TIME 23361.1 LOAD: AVG 0.119189 MAX 0.166372 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23361.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23361.1 PRESSURE: 8981000 -252.357 24.5861 163.784 24.5864 -208.787 46.4773 163.784 46.4758 160.62 GPRESSURE: 8981000 -223.061 -57.1968 106.763 89.5689 -152.123 71.3188 230.637 3.41849 166.87 PRESSAVG: 8981000 0.745332 30.6551 11.408 30.6551 35.0812 15.2342 11.4081 15.2342 -37.2268 GPRESSAVG: 8981000 0.557187 30.2319 10.9837 30.7648 35.1195 15.1799 11.3598 15.6123 -37.2266 TIMING: 8981000 CPU: 23359.4, 0.00265099/step Wall: 23359.4, 0.00265099/step, 0.750378 hours remaining, 211.289062 MB of memory in use. ENERGY: 8981000 624.3169 1795.1660 1747.1578 112.0943 -212019.3378 18102.5406 0.0000 0.0000 34330.6501 -155307.4122 297.7332 -189638.0623 -155213.2512 299.8478 -100.1747 -69.4379 563583.5456 -0.4668 -0.5166 PRESSURE: 8982000 21.0764 19.0766 -0.478065 19.076 -165.026 87.8375 -0.477725 87.8376 -163.683 GPRESSURE: 8982000 26.1498 56.5914 -35.5008 50.6279 -103.973 192.367 3.61801 78.1981 -129.413 PRESSAVG: 8982000 -23.2864 12.1944 -4.88106 12.1944 27.24 -4.19779 -4.88107 -4.19785 7.52681 GPRESSAVG: 8982000 -23.2213 12.7694 -4.82234 12.0389 27.0806 -4.22022 -4.49155 -4.44154 7.84528 TIMING: 8982000 CPU: 23362, 0.00257665/step Wall: 23362, 0.00257665/step, 0.72862 hours remaining, 211.488281 MB of memory in use. ENERGY: 8982000 610.0006 1771.6511 1738.2214 106.2994 -212363.9850 18074.2852 0.0000 0.0000 34698.0967 -155365.4306 300.9199 -190063.5273 -155267.2066 299.2160 -102.5441 -69.0787 561975.5266 3.8268 3.9015 PRESSURE: 8983000 -49.4833 -28.6227 -4.97834 -28.6232 248.281 29.6514 -4.9786 29.6513 -151.13 GPRESSURE: 8983000 -3.41134 0.748212 -62.5709 -46.612 277.424 111.892 -39.0143 18.3703 -132.455 PRESSAVG: 8983000 11.2708 -12.4018 -15.6094 -12.4018 15.2203 7.03706 -15.6094 7.03706 -17.0741 GPRESSAVG: 8983000 11.1785 -12.3231 -15.2865 -12.6562 15.3571 6.99256 -15.8764 7.32639 -17.3013 TIMING: 8983000 CPU: 23364.6, 0.00257965/step Wall: 23364.6, 0.00257965/step, 0.728752 hours remaining, 211.488281 MB of memory in use. ENERGY: 8983000 612.1660 1732.5322 1748.2593 101.0441 -212589.9653 18372.2816 0.0000 0.0000 34697.3946 -155326.2874 300.9138 -190023.6820 -155237.4222 299.0573 15.8894 47.1857 563136.9318 3.1390 3.0781 PRESSURE: 8984000 -145.638 -48.0211 77.9806 -48.0215 -159.531 -55.899 77.9803 -55.8992 -357.744 GPRESSURE: 8984000 -107.195 -28.6414 10.5564 -26.0739 -125.689 -21.8505 84.6426 -62.6342 -322.108 PRESSAVG: 8984000 19.3264 -15.6325 -18.7387 -15.6325 -0.0615717 -0.870271 -18.7387 -0.870265 -11.9369 GPRESSAVG: 8984000 19.3073 -15.8534 -18.796 -15.1083 0.232731 -0.560178 -18.4097 -0.699258 -12.0182 TIMING: 8984000 CPU: 23367.1, 0.0025751/step Wall: 23367.1, 0.0025751/step, 0.726751 hours remaining, 211.488281 MB of memory in use. ENERGY: 8984000 598.6387 1751.4425 1747.8946 97.7370 -211828.9711 17869.6993 0.0000 0.0000 34369.8207 -155393.7382 298.0729 -189763.5589 -155301.0946 298.9986 -220.9708 -184.9975 562502.5099 2.4426 2.5073 LDB: ============= START OF LOAD BALANCING ============== 23371.2 LDB: ============== END OF LOAD BALANCING =============== 23371.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23371.2 LDB: ============= START OF LOAD BALANCING ============== 23371.4 LDB: Largest compute 5841 load 0.024322 is 20.4% of average load 0.119209 LDB: Average compute 0.001340 is 1.1% of average load 0.119209 LDB: TIME 23371.4 LOAD: AVG 0.119209 MAX 0.170996 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.777 MB LDB: TIME 23371.4 LOAD: AVG 0.119209 MAX 0.170996 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: TIME 23371.4 LOAD: AVG 0.119209 MAX 0.170996 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: ============== END OF LOAD BALANCING =============== 23371.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23371.4 PRESSURE: 8985000 -127.594 -51.1331 -48.5955 -51.1339 253.262 34.0045 -48.5954 34.0056 -87.5846 GPRESSURE: 8985000 -68.1977 -79.8188 0.420144 19.7121 271.821 86.7705 -95.2332 39.7614 -65.5325 PRESSAVG: 8985000 1.14362 -0.450172 17.9652 -0.450188 33.9011 1.50182 17.9651 1.50188 -13.3544 GPRESSAVG: 8985000 1.16929 -0.441645 18.1726 -0.308596 33.3405 1.6215 17.1576 1.18369 -13.1751 TIMING: 8985000 CPU: 23369.7, 0.00258718/step Wall: 23369.7, 0.00258718/step, 0.72944 hours remaining, 212.890625 MB of memory in use. ENERGY: 8985000 617.1769 1787.4248 1732.9263 121.1511 -212108.8782 18178.8930 0.0000 0.0000 34290.6995 -155380.6065 297.3867 -189671.3061 -155292.4046 299.0770 12.6942 46.0301 560609.4706 7.2301 7.1116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8985000 WRITING COORDINATES TO DCD FILE MD.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 -286.892 -153.384 27.3238 -153.384 -252.433 -99.2638 27.3243 -99.2644 -348.59 GPRESSURE: 8986000 -231.776 -142.317 -13.2182 -140.548 -238.425 -5.6498 48.5259 -40.246 -315.508 PRESSAVG: 8986000 6.90609 -25.9963 11.6496 -25.9963 8.50452 -21.1287 11.6496 -21.1287 -16.2457 GPRESSAVG: 8986000 6.44557 -25.7213 11.6122 -26.0285 8.7899 -20.9575 12.1559 -21.1821 -16.2446 TIMING: 8986000 CPU: 23372.3, 0.00259883/step Wall: 23372.3, 0.00259883/step, 0.732003 hours remaining, 213.093750 MB of memory in use. ENERGY: 8986000 626.7028 1783.3096 1757.3421 94.9189 -212022.8813 17939.8257 0.0000 0.0000 34673.7318 -155147.0503 300.7086 -189820.7822 -155057.8932 298.9489 -295.9714 -261.9032 562468.2346 -0.2784 -0.3364 PRESSURE: 8987000 -226.604 -25.81 232.436 -25.8101 -76.5145 136.093 232.436 136.091 -69.3309 GPRESSURE: 8987000 -202.639 -32.8511 303.581 -36.4467 -40.7237 149.947 270.651 137.111 -52.4563 PRESSAVG: 8987000 -28.1205 9.23415 13.5413 9.23416 42.3575 7.34441 13.5413 7.34444 -6.13334 GPRESSAVG: 8987000 -27.9811 9.26884 13.725 9.03964 42.1611 7.10315 13.3044 7.55751 -6.35425 TIMING: 8987000 CPU: 23374.9, 0.00256861/step Wall: 23374.9, 0.00256861/step, 0.722779 hours remaining, 213.093750 MB of memory in use. ENERGY: 8987000 675.6211 1804.7329 1726.1033 94.3891 -211966.2361 18139.9531 0.0000 0.0000 34305.8270 -155219.6096 297.5179 -189525.4366 -155130.1725 299.6485 -124.1498 -98.6062 562124.0181 2.7012 2.6086 PRESSURE: 8988000 56.7395 -130.737 -21.071 -130.737 -35.6365 -119.243 -21.07 -119.242 -281.404 GPRESSURE: 8988000 131.338 -118.228 36.3129 -101.07 -32.7498 -91.1605 -68.1541 -41.1979 -255.811 PRESSAVG: 8988000 -29.9933 20.8681 4.32103 20.8681 35.8719 10.0106 4.32105 10.0106 3.63903 GPRESSAVG: 8988000 -30.3022 20.7141 3.81358 20.9933 36.1575 10.7403 4.27308 9.66868 3.49237 TIMING: 8988000 CPU: 23377.5, 0.00257046/step Wall: 23377.5, 0.00257046/step, 0.722584 hours remaining, 213.093750 MB of memory in use. ENERGY: 8988000 612.8397 1835.0293 1732.6922 106.8477 -211963.5936 18013.0839 0.0000 0.0000 34521.0959 -155142.0051 299.3848 -189663.1009 -155054.9801 299.6713 -86.7670 -52.4075 561957.3714 3.1725 3.1159 LDB: ============= START OF LOAD BALANCING ============== 23381.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23381.5 LDB: =============== DONE WITH MIGRATION ================ 23381.5 LDB: ============= START OF LOAD BALANCING ============== 23381.8 LDB: Largest compute 5841 load 0.025123 is 21.1% of average load 0.119252 LDB: Average compute 0.001337 is 1.1% of average load 0.119252 LDB: TIME 23381.8 LOAD: AVG 0.119252 MAX 0.16805 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.707 MB LDB: TIME 23381.8 LOAD: AVG 0.119252 MAX 0.16805 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: TIME 23381.8 LOAD: AVG 0.119252 MAX 0.16805 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23381.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23381.8 PRESSURE: 8989000 -52.8597 16.5649 88.0971 16.5644 126.722 74.6924 88.0973 74.6925 -71.0985 GPRESSURE: 8989000 12.9127 -100.623 17.6326 52.7123 163.654 120.247 36.9564 59.917 -62.0362 PRESSAVG: 8989000 11.1908 15.0739 45.1423 15.0739 -26.2462 6.52217 45.1424 6.52221 26.0206 GPRESSAVG: 8989000 11.4217 15.0465 44.8183 15.004 -26.2137 6.06921 45.1435 6.33666 25.8666 TIMING: 8989000 CPU: 23380, 0.00258291/step Wall: 23380, 0.00258291/step, 0.725367 hours remaining, 211.812500 MB of memory in use. ENERGY: 8989000 642.2118 1754.7431 1742.9384 99.7811 -212295.4481 18345.7749 0.0000 0.0000 34289.5020 -155420.4968 297.3763 -189709.9987 -155333.0735 299.6634 0.9214 38.1768 560905.0591 3.6550 3.6915 PRESSURE: 8990000 240.343 -19.4297 101.674 -19.4294 195.816 52.5415 101.675 52.5426 197.197 GPRESSURE: 8990000 232.398 -113.907 132.906 20.9279 286.903 76.8928 147.999 101.211 205.226 PRESSAVG: 8990000 1.25282 1.35563 -21.1475 1.35565 31.0621 14.7504 -21.1475 14.7504 -22.9471 GPRESSAVG: 8990000 1.18911 1.41742 -20.7082 1.44305 30.9255 15.1128 -20.5402 15.0857 -22.7856 TIMING: 8990000 CPU: 23382.6, 0.00257094/step Wall: 23382.6, 0.00257094/step, 0.721292 hours remaining, 212.015625 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: 8990000 564.0142 1792.7713 1724.3159 106.6765 -212963.6078 18590.1222 0.0000 0.0000 34574.0391 -155611.6686 299.8440 -190185.7077 -155527.2739 298.7432 211.1186 241.5089 559002.1703 3.1226 3.1097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8990000 WRITING COORDINATES TO DCD FILE MD.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 -71.1177 -39.8437 117.236 -39.8436 -11.4887 -109.221 117.237 -109.222 -379.378 GPRESSURE: 8991000 -44.3812 -23.5438 172.158 -39.1121 19.5905 25.3925 146.95 -191.691 -335.202 PRESSAVG: 8991000 -14.6172 -15.2627 -17.9033 -15.2627 30.0225 1.87565 -17.9033 1.87569 -0.229786 GPRESSAVG: 8991000 -14.3146 -15.3879 -18.0093 -15.2168 29.9531 1.77037 -18.1338 1.67893 -0.506159 TIMING: 8991000 CPU: 23385.2, 0.00258474/step Wall: 23385.2, 0.00258474/step, 0.724446 hours remaining, 212.074219 MB of memory in use. ENERGY: 8991000 595.6626 1748.4391 1727.2336 98.4386 -211882.7782 18059.7409 0.0000 0.0000 34266.4401 -155386.8233 297.1763 -189653.2634 -155297.5719 298.9771 -153.9949 -119.9976 561754.4185 5.0585 5.0441 PRESSURE: 8992000 128.505 111.429 90.2775 111.429 -121.948 -11.8648 90.2767 -11.8644 111.033 GPRESSURE: 8992000 161.71 111.007 30.552 101.305 -45.4163 29.3592 99.1194 1.98549 104.948 PRESSAVG: 8992000 -7.6815 1.37069 3.98939 1.3707 -7.61894 -27.8525 3.98937 -27.8525 31.0136 GPRESSAVG: 8992000 -7.82796 1.40331 3.88512 1.49828 -7.60494 -28.2288 4.15287 -27.8418 31.0151 TIMING: 8992000 CPU: 23387.8, 0.00256542/step Wall: 23387.8, 0.00256542/step, 0.718318 hours remaining, 212.074219 MB of memory in use. ENERGY: 8992000 561.9926 1786.4463 1734.4374 96.9786 -212180.5203 18366.3838 0.0000 0.0000 34399.5748 -155234.7067 298.3310 -189634.2816 -155146.4225 299.4143 39.1965 73.7470 562741.1062 5.2377 5.1941 LDB: ============= START OF LOAD BALANCING ============== 23391.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23391.8 LDB: =============== DONE WITH MIGRATION ================ 23391.8 LDB: ============= START OF LOAD BALANCING ============== 23392.1 LDB: Largest compute 5841 load 0.024813 is 20.8% of average load 0.119220 LDB: Average compute 0.001335 is 1.1% of average load 0.119220 LDB: TIME 23392.1 LOAD: AVG 0.11922 MAX 0.167207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.516 MB LDB: TIME 23392.1 LOAD: AVG 0.11922 MAX 0.167207 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.535 MB LDB: TIME 23392.1 LOAD: AVG 0.11922 MAX 0.167207 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23392.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23392.1 PRESSURE: 8993000 163.798 -46.2046 22.4874 -46.2047 253.145 38.547 22.4877 38.5459 220.399 GPRESSURE: 8993000 206.09 -49.0601 21.8185 39.1542 272.18 93.8259 27.4789 17.1014 256.26 PRESSAVG: 8993000 -10.5635 -1.92002 -11.7713 -1.92001 -7.14765 -38.6897 -11.7712 -38.6897 4.23236 GPRESSAVG: 8993000 -10.8892 -1.80452 -11.9307 -1.92171 -7.08511 -38.4356 -11.6697 -38.397 4.19113 TIMING: 8993000 CPU: 23390.4, 0.00258108/step Wall: 23390.4, 0.00258108/step, 0.721986 hours remaining, 210.785156 MB of memory in use. ENERGY: 8993000 588.1119 1804.3210 1723.6168 98.8982 -212416.6475 18513.9552 0.0000 0.0000 34425.5950 -155262.1495 298.5566 -189687.7444 -155169.6057 299.7089 212.4474 244.8437 561130.0631 -4.4929 -4.5944 PRESSURE: 8994000 -38.5018 -109.407 116.105 -109.408 -279.212 -155.124 116.105 -155.125 -101.548 GPRESSURE: 8994000 -37.4327 -38.8772 128.48 -142.081 -235.244 -82.7124 81.5957 -167.922 -50.9621 PRESSAVG: 8994000 26.2026 -5.27046 -0.526041 -5.27045 7.14918 -8.86897 -0.526081 -8.86895 -19.6744 GPRESSAVG: 8994000 26.0539 -5.33559 -0.760789 -5.25945 7.12781 -8.93243 -0.235825 -9.09607 -19.5103 TIMING: 8994000 CPU: 23392.9, 0.00257403/step Wall: 23392.9, 0.00257403/step, 0.719297 hours remaining, 210.785156 MB of memory in use. ENERGY: 8994000 630.7470 1744.1366 1741.8980 103.8327 -212255.1367 18117.5381 0.0000 0.0000 34445.1233 -155471.8611 298.7260 -189916.9844 -155382.3008 299.0121 -139.7539 -107.8796 560302.5763 4.5591 4.5571 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 8995000 WRITING COORDINATES TO RESTART FILE AT STEP 8995000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8995000 -149.44 177.721 -1.59039 177.72 -398.584 59.8714 -1.58882 59.8718 -174.347 GPRESSURE: 8995000 -116.292 165.897 60.9268 170.56 -327.096 90.7507 -13.4647 94.364 -173.614 PRESSAVG: 8995000 10.6468 16.7207 4.18742 16.7207 22.1623 -10.4304 4.18742 -10.4304 -26.0903 GPRESSAVG: 8995000 11.0327 16.7551 4.66376 16.4537 22.0763 -10.2478 4.06786 -10.2645 -26.6004 TIMING: 8995000 CPU: 23395.6, 0.00265552/step Wall: 23395.6, 0.00265552/step, 0.741333 hours remaining, 210.785156 MB of memory in use. ENERGY: 8995000 605.9766 1715.4911 1751.5948 97.0683 -212131.6249 17977.4740 0.0000 0.0000 34638.8842 -155345.1358 300.4064 -189984.0200 -155251.1215 299.0097 -240.7902 -205.6674 562589.0632 2.2396 2.1695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8995000 WRITING VELOCITIES TO RESTART FILE AT STEP 8995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8996000 -188.818 -25.3915 16.7347 -25.3903 -104.196 30.1923 16.735 30.1949 9.84277 GPRESSURE: 8996000 -143.796 -129.276 93.9935 30.2071 -41.5083 -37.1763 42.144 112.519 -0.377595 PRESSAVG: 8996000 -41.4112 22.4357 28.7888 22.4357 0.650191 10.1112 28.7888 10.1112 34.957 GPRESSAVG: 8996000 -41.4851 22.4198 28.5695 22.6181 0.794395 9.96917 28.536 9.86002 35.0521 TIMING: 8996000 CPU: 23398.2, 0.00257852/step Wall: 23398.2, 0.00257852/step, 0.719122 hours remaining, 210.785156 MB of memory in use. ENERGY: 8996000 630.0003 1779.2154 1749.9503 96.0502 -212436.1274 18363.2437 0.0000 0.0000 34438.2548 -155379.4128 298.6664 -189817.6676 -155281.9602 298.8607 -94.3903 -61.8940 561990.6509 -1.9347 -1.8795 LDB: ============= START OF LOAD BALANCING ============== 23402.2 LDB: ============== END OF LOAD BALANCING =============== 23402.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23402.2 LDB: ============= START OF LOAD BALANCING ============== 23402.5 LDB: Largest compute 5841 load 0.024582 is 20.6% of average load 0.119229 LDB: Average compute 0.001342 is 1.1% of average load 0.119229 LDB: TIME 23402.5 LOAD: AVG 0.119229 MAX 0.166031 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.836 MB LDB: TIME 23402.5 LOAD: AVG 0.119229 MAX 0.166031 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.836 MB LDB: TIME 23402.5 LOAD: AVG 0.119229 MAX 0.166031 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.836 MB LDB: ============== END OF LOAD BALANCING =============== 23402.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23402.5 PRESSURE: 8997000 129.655 -54.0254 -80.9879 -54.0239 359.521 -48.7738 -80.9879 -48.7729 21.8458 GPRESSURE: 8997000 159.165 -57.5115 -100.795 -33.2672 376.783 -104.342 -76.9028 -22.4779 61.6497 PRESSAVG: 8997000 -21.5595 -34.7121 -0.325248 -34.7121 52.0486 -2.77194 -0.32522 -2.77194 -11.2588 GPRESSAVG: 8997000 -21.6353 -34.7783 -0.30668 -34.1595 51.8989 -2.54937 0.0805438 -2.86201 -11.1701 TIMING: 8997000 CPU: 23400.7, 0.00258834/step Wall: 23400.7, 0.00258834/step, 0.72114 hours remaining, 212.699219 MB of memory in use. ENERGY: 8997000 581.2822 1746.2626 1722.8353 96.4009 -212518.1732 18427.0365 0.0000 0.0000 34575.6589 -155368.6968 299.8580 -189944.3557 -155268.0143 298.9914 170.3407 199.1993 561603.0570 6.4101 6.3645 PRESSURE: 8998000 -194.204 71.6742 24.8275 71.6748 -411.244 -92.2603 24.8266 -92.2609 -144.797 GPRESSURE: 8998000 -154.022 150.505 34.2155 -74.4626 -369.229 -45.6974 13.6917 -93.2266 -138.051 PRESSAVG: 8998000 6.35743 3.30532 -4.73215 3.30537 -28.1907 -1.67805 -4.73218 -1.67803 22.475 GPRESSAVG: 8998000 6.36223 3.47582 -4.51106 2.74154 -28.324 -2.08052 -4.50261 -1.6681 22.5743 TIMING: 8998000 CPU: 23403.3, 0.0025763/step Wall: 23403.3, 0.0025763/step, 0.71707 hours remaining, 212.769531 MB of memory in use. ENERGY: 8998000 593.9261 1830.0167 1721.7647 89.3680 -211887.2064 17787.9081 0.0000 0.0000 34468.5016 -155395.7213 298.9287 -189864.2229 -155294.6936 298.6525 -250.0817 -220.4340 563287.2706 0.2139 0.2042 PRESSURE: 8999000 -47.7124 -40.4547 99.2135 -40.4549 -21.9399 82.2062 99.2126 82.2054 -15.1325 GPRESSURE: 8999000 -10.967 -92.7751 64.9019 68.0469 39.9999 116.43 12.9811 52.1304 -9.41335 PRESSAVG: 8999000 0.766332 1.78842 15.5927 1.78843 -1.49811 1.2151 15.5927 1.21513 -9.57933 GPRESSAVG: 8999000 0.64956 2.19682 15.4768 1.90204 -1.63181 0.846655 15.154 1.61919 -9.43747 TIMING: 8999000 CPU: 23405.9, 0.00257571/step Wall: 23405.9, 0.00257571/step, 0.71619 hours remaining, 212.769531 MB of memory in use. ENERGY: 8999000 616.6124 1829.4879 1734.7914 97.7532 -212284.1154 18409.5654 0.0000 0.0000 34421.5624 -155174.3428 298.5216 -189595.9052 -155077.7878 299.1632 -28.2616 6.5399 562944.0024 -3.4370 -3.4732 PRESSURE: 9000000 -155.083 163.362 -134.976 163.362 -91.8806 98.9339 -134.977 98.9341 261.677 GPRESSURE: 9000000 -122.115 97.5402 -71.7421 171.577 -8.55392 113.134 -124.28 21.2048 223.385 PRESSAVG: 9000000 -20.1769 -19.6856 -28.5966 -19.6856 -15.6641 8.3323 -28.5966 8.33227 37.9484 GPRESSAVG: 9000000 -20.3063 -20.0929 -28.4139 -19.4845 -15.4634 9.09487 -28.634 7.72063 37.8286 TIMING: 9000000 CPU: 23408.5, 0.00258907/step Wall: 23408.5, 0.00258907/step, 0.719187 hours remaining, 212.769531 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: 9000000 595.7418 1716.8782 1737.5713 98.0335 -211871.6661 18014.1657 0.0000 0.0000 34685.2533 -155024.0223 300.8085 -189709.2756 -154932.8503 299.9366 4.9042 30.9054 559440.9672 0.7025 0.6863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000000 WRITING COORDINATES TO DCD FILE MD.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 ============== 23412.6 LDB: ============== END OF LOAD BALANCING =============== 23412.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23412.6 LDB: ============= START OF LOAD BALANCING ============== 23412.8 LDB: Largest compute 5841 load 0.025313 is 21.2% of average load 0.119183 LDB: Average compute 0.001340 is 1.1% of average load 0.119183 LDB: TIME 23412.8 LOAD: AVG 0.119183 MAX 0.168813 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.543 MB LDB: TIME 23412.8 LOAD: AVG 0.119183 MAX 0.168813 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: TIME 23412.8 LOAD: AVG 0.119183 MAX 0.168813 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23412.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23412.8 PRESSURE: 9001000 -227.436 92.2911 -18.181 92.2931 -26.43 -239.842 -18.1812 -239.843 -33.1378 GPRESSURE: 9001000 -203.184 58.5355 -62.3433 73.0371 -0.235199 -188.505 -39.0302 -259.389 1.22457 PRESSAVG: 9001000 -32.5293 -3.91293 -4.8848 -3.91295 -28.6642 -26.0556 -4.88478 -26.0556 68.9064 GPRESSAVG: 9001000 -32.31 -3.92004 -4.86739 -4.08593 -28.5226 -25.528 -4.89344 -25.8462 68.8206 TIMING: 9001000 CPU: 23411.1, 0.00262241/step Wall: 23411.1, 0.00262241/step, 0.72772 hours remaining, 210.847656 MB of memory in use. ENERGY: 9001000 607.9631 1778.9283 1743.8614 97.7362 -211645.5685 17992.0291 0.0000 0.0000 34792.9412 -154632.1093 301.7424 -189425.0504 -154546.9304 301.1404 -95.6679 -67.3982 563134.5433 2.5709 2.6627 PRESSURE: 9002000 -7.7059 -119.973 52.7066 -119.973 175.283 31.3488 52.7066 31.3488 156.237 GPRESSURE: 9002000 -15.2345 -132.018 48.2579 -170.294 210.902 89.8444 41.5 -34.2573 238.377 PRESSAVG: 9002000 -47.1515 -4.4872 -10.3011 -4.48722 0.478834 -3.40753 -10.3011 -3.40746 22.2257 GPRESSAVG: 9002000 -46.9569 -4.36164 -10.6536 -4.48013 0.113774 -3.64107 -10.0333 -3.4811 22.6033 TIMING: 9002000 CPU: 23413.7, 0.00257256/step Wall: 23413.7, 0.00257256/step, 0.71317 hours remaining, 210.847656 MB of memory in use. ENERGY: 9002000 609.7188 1794.1318 1708.7216 102.3527 -212337.6904 18389.4843 0.0000 0.0000 34628.9169 -155104.3643 300.3199 -189733.2813 -155018.4680 300.2938 107.9381 144.6814 561338.1235 -8.1490 -8.0799 PRESSURE: 9003000 -295.226 -40.0233 -57.4277 -40.023 -287.877 -0.300382 -57.4293 -0.301258 -314.157 GPRESSURE: 9003000 -333.066 -37.3983 -33.3328 -132.785 -276.03 -1.08906 -24.4777 -14.7618 -186.885 PRESSAVG: 9003000 6.22231 -7.92039 -33.3044 -7.92038 -15.3443 -11.3388 -33.3044 -11.3388 30.5766 GPRESSAVG: 9003000 5.93324 -8.19231 -33.0755 -7.95605 -14.7056 -11.9172 -33.4021 -11.2701 30.2216 TIMING: 9003000 CPU: 23416.3, 0.00258594/step Wall: 23416.3, 0.00258594/step, 0.716161 hours remaining, 210.847656 MB of memory in use. ENERGY: 9003000 592.5514 1789.1275 1709.8217 95.2069 -211782.4383 17823.5501 0.0000 0.0000 34665.7906 -155106.3902 300.6397 -189772.1808 -155009.7144 299.8500 -299.0871 -265.3267 562941.5379 7.1515 7.1497 PRESSURE: 9004000 -87.8665 35.0968 37.5694 35.0957 34.966 -77.9063 37.569 -77.9067 89.1663 GPRESSURE: 9004000 -74.3256 33.3037 55.2547 20.8929 39.4626 -79.6884 23.5158 -102.11 175.652 PRESSAVG: 9004000 4.28405 -16.6439 8.13408 -16.6439 15.6601 1.55143 8.13404 1.55146 -24.6498 GPRESSAVG: 9004000 4.14635 -16.2998 8.29813 -16.7418 15.6227 1.63125 8.26288 1.17222 -24.3809 TIMING: 9004000 CPU: 23418.8, 0.0025751/step Wall: 23418.8, 0.0025751/step, 0.712445 hours remaining, 210.847656 MB of memory in use. ENERGY: 9004000 643.5311 1797.2695 1744.9082 98.9663 -212343.0272 18131.4564 0.0000 0.0000 34608.9114 -155317.9843 300.1464 -189926.8957 -155228.9838 299.0420 12.0886 46.9296 561738.8090 -1.5686 -1.5373 LDB: ============= START OF LOAD BALANCING ============== 23422.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23422.9 LDB: =============== DONE WITH MIGRATION ================ 23422.9 LDB: ============= START OF LOAD BALANCING ============== 23423.1 LDB: Largest compute 5841 load 0.025123 is 21.1% of average load 0.119167 LDB: Average compute 0.001346 is 1.1% of average load 0.119167 LDB: TIME 23423.1 LOAD: AVG 0.119167 MAX 0.168754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 23423.1 LOAD: AVG 0.119167 MAX 0.168754 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: TIME 23423.1 LOAD: AVG 0.119167 MAX 0.168754 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23423.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23423.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9005000 WRITING COORDINATES TO RESTART FILE AT STEP 9005000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9005000 -168.052 -37.0061 -74.4549 -37.0054 -280.945 31.0395 -74.4551 31.0401 105.626 GPRESSURE: 9005000 -125.918 -106.177 -86.891 -10.5953 -166.823 -21.1784 -90.1596 52.4867 61.6865 PRESSAVG: 9005000 -22.0234 -22.3136 0.954166 -22.3136 2.63608 41.5005 0.954148 41.5005 12.0062 GPRESSAVG: 9005000 -21.9392 -22.4005 1.02043 -22.3592 2.77875 41.5763 0.848549 41.6253 11.9532 TIMING: 9005000 CPU: 23421.4, 0.0026041/step Wall: 23421.4, 0.0026041/step, 0.719746 hours remaining, 211.679688 MB of memory in use. ENERGY: 9005000 621.7223 1791.2286 1731.9954 102.6310 -212500.6987 18292.6164 0.0000 0.0000 34688.6745 -155271.8305 300.8382 -189960.5050 -155178.1807 299.3917 -114.4571 -77.0180 562624.5994 -2.4604 -2.4024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9005000 WRITING VELOCITIES TO RESTART FILE AT STEP 9005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9006000 214.135 99.0576 -95.0734 99.0568 -28.367 95.2732 -95.073 95.2748 -108.95 GPRESSURE: 9006000 220.226 129.044 -91.7825 47.5744 43.2579 64.5691 -90.3771 59.6037 -85.5652 PRESSAVG: 9006000 18.3678 10.7741 -5.595 10.7741 3.75249 1.54299 -5.59501 1.54301 -6.58863 GPRESSAVG: 9006000 18.1576 10.5166 -5.76741 10.989 3.82909 1.64721 -5.07782 1.7453 -6.39258 TIMING: 9006000 CPU: 23424, 0.00258042/step Wall: 23424, 0.00258042/step, 0.712482 hours remaining, 211.679688 MB of memory in use. ENERGY: 9006000 570.8447 1799.7100 1724.3885 92.6481 -212407.9417 18319.3292 0.0000 0.0000 34858.7458 -155042.2752 302.3131 -189901.0210 -154947.5636 300.1250 25.6060 59.3061 563129.0858 5.1772 5.1980 PRESSURE: 9007000 -75.6801 127.111 -55.4845 127.111 -37.5998 -18.3262 -55.484 -18.3245 -35.2969 GPRESSURE: 9007000 -23.1452 58.167 -83.8959 176.812 -19.9391 -54.3067 -78.3807 1.63176 -12.002 PRESSAVG: 9007000 11.8422 23.3027 -19.5682 23.3027 17.8967 18.4103 -19.5682 18.4104 -11.0771 GPRESSAVG: 9007000 11.9861 23.3857 -19.1148 23.3809 17.515 18.7327 -19.8828 18.3423 -11.0611 TIMING: 9007000 CPU: 23426.6, 0.00258191/step Wall: 23426.6, 0.00258191/step, 0.712176 hours remaining, 211.679688 MB of memory in use. ENERGY: 9007000 620.2233 1827.1189 1730.6886 114.1838 -212343.2809 18277.9570 0.0000 0.0000 34700.6341 -155072.4752 300.9419 -189773.1093 -154973.2523 300.0158 -49.5256 -18.3621 561306.6226 6.2206 6.1467 PRESSURE: 9008000 -311.91 25.7751 178.257 25.774 -55.8536 86.1918 178.257 86.192 -80.8587 GPRESSURE: 9008000 -257.82 7.16305 207.639 51.5529 -68.5829 129.529 144.697 89.304 -12.4624 PRESSAVG: 9008000 -30.0986 21.4063 -18.9132 21.4063 6.01991 -11.0454 -18.9132 -11.0453 14.4096 GPRESSAVG: 9008000 -30.2289 21.3886 -19.5224 21.3541 6.13756 -11.4998 -18.4956 -10.6828 14.2633 TIMING: 9008000 CPU: 23429.2, 0.00257965/step Wall: 23429.2, 0.00257965/step, 0.710838 hours remaining, 211.679688 MB of memory in use. ENERGY: 9008000 582.5351 1802.8724 1752.5233 98.2550 -211840.3293 17780.8497 0.0000 0.0000 34581.4856 -155241.8082 299.9086 -189823.2938 -155157.7025 299.9750 -149.5407 -112.9550 560450.6848 -3.2230 -3.2760 LDB: ============= START OF LOAD BALANCING ============== 23433.2 LDB: ============== END OF LOAD BALANCING =============== 23433.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23433.2 LDB: ============= START OF LOAD BALANCING ============== 23433.5 LDB: Largest compute 5842 load 0.025674 is 21.5% of average load 0.119192 LDB: Average compute 0.001348 is 1.1% of average load 0.119192 LDB: TIME 23433.5 LOAD: AVG 0.119192 MAX 0.168865 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.176 MB LDB: TIME 23433.5 LOAD: AVG 0.119192 MAX 0.168865 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.246 MB LDB: TIME 23433.5 LOAD: AVG 0.119192 MAX 0.168865 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23433.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23433.5 PRESSURE: 9009000 -361.403 -121.875 -206.319 -121.875 -104.337 146.895 -206.321 146.895 -128.846 GPRESSURE: 9009000 -279.623 -84.0017 -199.787 -82.9461 -156.5 157.106 -176.941 95.0129 -63.9691 PRESSAVG: 9009000 21.9786 22.5166 3.96081 22.5166 6.76887 30.5493 3.9608 30.5492 -19.4833 GPRESSAVG: 9009000 22.1248 23.0327 4.25577 22.209 6.64969 31.0377 3.63279 30.1222 -19.3614 TIMING: 9009000 CPU: 23431.8, 0.00259252/step Wall: 23431.8, 0.00259252/step, 0.713662 hours remaining, 212.050781 MB of memory in use. ENERGY: 9009000 589.9900 1780.9626 1734.0175 102.7954 -211736.0640 17872.1829 0.0000 0.0000 34427.8662 -155228.2493 298.5763 -189656.1156 -155134.6818 300.0483 -198.1953 -166.6973 563461.4837 3.0881 3.1377 PRESSURE: 9010000 -106.873 67.1101 -108.181 67.1105 -272.575 11.7473 -108.182 11.7475 -41.3681 GPRESSURE: 9010000 -77.8356 41.4068 -128.585 34.4313 -242.44 27.924 -70.9574 42.5802 -8.50661 PRESSAVG: 9010000 -14.3908 17.572 -10.8677 17.572 -30.3847 0.153506 -10.8677 0.153489 42.2398 GPRESSAVG: 9010000 -14.8599 17.0759 -10.9035 17.8062 -30.3578 0.57772 -11.0243 -0.149554 42.3861 TIMING: 9010000 CPU: 23434.4, 0.00257853/step Wall: 23434.4, 0.00257853/step, 0.709096 hours remaining, 212.050781 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: 9010000 601.4714 1796.1163 1731.7314 111.5116 -211977.5338 18002.1379 0.0000 0.0000 34537.8741 -155196.6912 299.5304 -189734.5652 -155110.5046 300.0625 -140.2719 -109.5941 563305.3841 -0.8452 -0.9439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9010000 WRITING COORDINATES TO DCD FILE MD.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 -396.119 56.8645 -115.89 56.8654 -11.6353 -69.3935 -115.89 -69.395 -85.266 GPRESSURE: 9011000 -386.702 100.715 -151.256 -40.4008 9.4954 8.25257 -150.563 -24.1283 -9.5194 PRESSAVG: 9011000 22.0937 12.3301 -24.9119 12.33 -29.5158 16.1445 -24.9119 16.1444 11.5483 GPRESSAVG: 9011000 22.1574 12.5551 -24.9233 12.122 -29.2331 15.702 -24.896 16.6056 11.301 TIMING: 9011000 CPU: 23437, 0.00266896/step Wall: 23437, 0.00266896/step, 0.733224 hours remaining, 212.050781 MB of memory in use. ENERGY: 9011000 587.0380 1803.6007 1730.1012 97.1854 -211933.5030 17994.5248 0.0000 0.0000 34399.7679 -155321.2850 298.3326 -189721.0530 -155234.2034 299.7091 -164.3400 -128.9087 563265.0236 1.3754 1.4085 PRESSURE: 9012000 -127.197 -78.5981 164.145 -78.5976 -203.595 -116.515 164.146 -116.514 -487.844 GPRESSURE: 9012000 -120.828 -10.0195 114.207 -95.1284 -190.041 -60.8512 175.847 -154.757 -395.711 PRESSAVG: 9012000 0.46746 29.6301 26.1506 29.6301 3.91576 20.6579 26.1506 20.6579 -6.87078 GPRESSAVG: 9012000 0.393458 29.284 26.1932 30.3828 3.85124 20.362 26.3607 20.3227 -6.84064 TIMING: 9012000 CPU: 23439.6, 0.00257669/step Wall: 23439.6, 0.00257669/step, 0.707157 hours remaining, 212.050781 MB of memory in use. ENERGY: 9012000 577.4056 1803.1737 1739.7817 94.9786 -211955.5265 17811.8974 0.0000 0.0000 34489.7834 -155438.5061 299.1133 -189928.2895 -155347.2182 299.2295 -272.8789 -235.5265 561291.6970 -0.8292 -0.8653 LDB: ============= START OF LOAD BALANCING ============== 23443.6 LDB: ============== END OF LOAD BALANCING =============== 23443.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23443.6 LDB: ============= START OF LOAD BALANCING ============== 23443.9 LDB: Largest compute 5841 load 0.025896 is 21.7% of average load 0.119172 LDB: Average compute 0.001353 is 1.1% of average load 0.119172 LDB: TIME 23443.9 LOAD: AVG 0.119172 MAX 0.167779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 23443.9 LOAD: AVG 0.119172 MAX 0.167779 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 23443.9 LOAD: AVG 0.119172 MAX 0.167779 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: ============== END OF LOAD BALANCING =============== 23443.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23443.9 PRESSURE: 9013000 119.074 -103.125 -15.24 -103.125 128.441 -95.7742 -15.2409 -95.7736 9.44312 GPRESSURE: 9013000 140.52 -81.1375 -46.4939 -57.0864 186.409 -162.412 39.6548 -55.7195 33.3715 PRESSAVG: 9013000 11.8169 2.76334 10.0558 2.76334 -0.00018638 -16.1801 10.0558 -16.1801 2.93249 GPRESSAVG: 9013000 12.1475 2.98601 10.0481 2.67505 -0.0498177 -15.5419 10.0075 -16.1855 2.86507 TIMING: 9013000 CPU: 23442.2, 0.00258624/step Wall: 23442.2, 0.00258624/step, 0.709061 hours remaining, 211.160156 MB of memory in use. ENERGY: 9013000 600.7278 1728.5757 1720.5835 101.2377 -212680.9552 18373.0261 0.0000 0.0000 34514.7350 -155642.0694 299.3297 -190156.8044 -155553.9748 298.9458 85.6527 120.1002 559007.1963 4.9164 4.9876 PRESSURE: 9014000 -156.671 -11.9632 -96.1022 -11.9635 -335.149 183.668 -96.1016 183.668 -174.47 GPRESSURE: 9014000 -132.765 6.19864 -52.4533 29.9783 -234.837 198.41 -101.718 217.2 -185.984 PRESSAVG: 9014000 2.60228 5.56053 -1.97401 5.56055 -10.8935 -15.6609 -1.97403 -15.6609 28.6046 GPRESSAVG: 9014000 2.66826 5.46255 -2.30869 5.34441 -11.0216 -16.091 -1.83172 -15.1627 28.7088 TIMING: 9014000 CPU: 23444.8, 0.00258539/step Wall: 23444.8, 0.00258539/step, 0.70811 hours remaining, 211.363281 MB of memory in use. ENERGY: 9014000 596.5279 1787.6879 1739.9347 96.8188 -212087.7647 17872.9093 0.0000 0.0000 34503.9312 -155489.9550 299.2360 -189993.8862 -155393.3910 299.0579 -222.0967 -184.5286 561646.7952 6.7711 6.7852 WRITING COORDINATES TO DCD FILE MD.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: 9015000 -45.7956 25.3964 29.2828 25.3963 -133.314 44.4162 29.2828 44.4161 27.571 GPRESSURE: 9015000 -32.8341 28.9148 70.6913 65.4373 -59.9301 -62.9891 -1.16265 123.435 35.1566 PRESSAVG: 9015000 -3.07899 31.7223 26.9396 31.7223 -29.2152 -5.18019 26.9396 -5.18016 41.7284 GPRESSAVG: 9015000 -3.37505 31.8543 26.7574 31.5218 -28.9159 -5.10462 27.2255 -5.38239 41.6299 TIMING: 9015000 CPU: 23447.4, 0.00262482/step Wall: 23447.4, 0.00262482/step, 0.718179 hours remaining, 211.488281 MB of memory in use. ENERGY: 9015000 572.0037 1787.5799 1705.9024 94.9668 -212282.5510 18218.8256 0.0000 0.0000 34376.6650 -155526.6076 298.1323 -189903.2727 -155432.4906 299.0531 -50.5127 -19.2025 564168.0385 3.1447 3.1130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9015000 PRESSURE: 9016000 -179.015 7.39207 -220.7 7.3912 52.7847 -11.5011 -220.699 -11.5013 -53.9145 GPRESSURE: 9016000 -150.412 157.313 -200.522 -95.5058 140.981 4.46834 -221.552 -78.0789 -69.1411 PRESSAVG: 9016000 -11.4717 20.1324 3.03881 20.1324 6.16017 34.9301 3.03881 34.93 17.4919 GPRESSAVG: 9016000 -11.3699 19.7855 3.44557 20.2751 6.32112 35.0067 2.44114 34.209 17.403 TIMING: 9016000 CPU: 23450, 0.0025779/step Wall: 23450, 0.0025779/step, 0.704625 hours remaining, 211.488281 MB of memory in use. ENERGY: 9016000 636.1019 1784.7108 1721.9580 87.2514 -212258.9325 18120.2009 0.0000 0.0000 34627.3031 -155281.4064 300.3059 -189908.7096 -155187.8171 298.8792 -60.0481 -26.1906 560114.2761 4.0601 4.1181 LDB: ============= START OF LOAD BALANCING ============== 23454 LDB: ============== END OF LOAD BALANCING =============== 23454 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23454 LDB: ============= START OF LOAD BALANCING ============== 23454.3 LDB: Largest compute 5841 load 0.024834 is 20.8% of average load 0.119145 LDB: Average compute 0.001352 is 1.1% of average load 0.119145 LDB: TIME 23454.3 LOAD: AVG 0.119145 MAX 0.167692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 23454.3 LOAD: AVG 0.119145 MAX 0.167692 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.945 MB LDB: TIME 23454.3 LOAD: AVG 0.119145 MAX 0.167692 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.945 MB LDB: ============== END OF LOAD BALANCING =============== 23454.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23454.3 PRESSURE: 9017000 116.754 131.068 -45.7628 131.068 208.359 -71.7092 -45.7635 -71.7082 87.4243 GPRESSURE: 9017000 139.774 222.636 -62.736 10.6777 261.7 -68.1531 -90.1396 -135.617 109.643 PRESSAVG: 9017000 -14.4928 31.1454 -5.70766 31.1454 14.307 8.92388 -5.70765 8.9239 -2.31827 GPRESSAVG: 9017000 -14.4237 31.9577 -6.17306 30.7763 13.8969 8.88389 -5.5993 9.35923 -2.1965 TIMING: 9017000 CPU: 23452.6, 0.00258246/step Wall: 23452.6, 0.00258246/step, 0.705155 hours remaining, 210.843750 MB of memory in use. ENERGY: 9017000 580.6969 1753.1270 1742.7238 84.9882 -212431.0522 18423.7854 0.0000 0.0000 34515.8990 -155329.8319 299.3398 -189845.7309 -155242.6602 299.6378 137.5124 170.3725 563264.9022 -0.8347 -0.9078 PRESSURE: 9018000 -352.663 -118.821 -62.1276 -118.822 -183.029 48.5361 -62.1272 48.5377 -446.876 GPRESSURE: 9018000 -280.401 -115.203 -51.1177 -43.4362 -174.585 44.5617 0.290942 49.9648 -434.468 PRESSAVG: 9018000 23.8681 -17.2331 12.7176 -17.2331 -19.6869 5.24688 12.7176 5.24687 -2.70124 GPRESSAVG: 9018000 23.7228 -17.7052 13.1859 -16.7127 -19.4636 5.2899 12.776 5.26131 -2.70171 TIMING: 9018000 CPU: 23455.1, 0.00257073/step Wall: 23455.1, 0.00257073/step, 0.701237 hours remaining, 210.914062 MB of memory in use. ENERGY: 9018000 613.1674 1809.3806 1725.4194 90.8585 -211747.1582 17876.8198 0.0000 0.0000 34516.2188 -155115.2938 299.3425 -189631.5126 -155020.8690 299.5022 -327.5227 -296.4850 565438.7424 0.4933 0.5192 PRESSURE: 9019000 150.361 -136.974 -70.0069 -136.973 -13.507 -78.7242 -70.0069 -78.725 -152.26 GPRESSURE: 9019000 208.134 -147.855 71.5992 -147.014 27.1232 -89.0046 -37.0368 -60.3035 -150.825 PRESSAVG: 9019000 7.81068 -0.395619 22.3634 -0.395619 37.4889 -24.0739 22.3635 -24.0739 -42.1348 GPRESSAVG: 9019000 7.61651 -0.436377 22.3223 -0.526949 37.3078 -24.2088 22.4008 -24.2471 -41.8725 TIMING: 9019000 CPU: 23457.7, 0.00258131/step Wall: 23457.7, 0.00258131/step, 0.703406 hours remaining, 210.914062 MB of memory in use. ENERGY: 9019000 608.8836 1796.3471 1716.1321 107.2260 -212403.9159 18276.6141 0.0000 0.0000 34548.7300 -155349.9829 299.6245 -189898.7129 -155260.1896 299.4334 -5.1351 28.1440 561264.2299 1.0550 1.0173 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9020000 WRITING COORDINATES TO RESTART FILE AT STEP 9020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9020000 217.94 -139.077 37.334 -139.077 415.813 -119.233 37.3351 -119.232 60.9732 GPRESSURE: 9020000 253.013 -128.093 47.6369 -127.009 432.31 -6.23151 -27.3199 -198.96 106.691 PRESSAVG: 9020000 -11.0823 -4.80151 0.357326 -4.80155 -2.00348 -4.75492 0.357343 -4.75493 27.9987 GPRESSAVG: 9020000 -11.1047 -4.83933 0.295817 -4.84601 -1.85529 -4.71327 0.258477 -4.54475 28.0562 TIMING: 9020000 CPU: 23460.3, 0.00259767/step Wall: 23460.3, 0.00259767/step, 0.707143 hours remaining, 210.914062 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: 9020000 592.4628 1822.0160 1736.9143 93.3237 -212866.1727 18526.2627 0.0000 0.0000 34543.7248 -155551.4684 299.5811 -190095.1931 -155459.6407 299.0717 231.5755 264.0045 558470.1088 4.9710 5.0321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9020000 LDB: ============= START OF LOAD BALANCING ============== 23464.4 LDB: ============== END OF LOAD BALANCING =============== 23464.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23464.4 LDB: ============= START OF LOAD BALANCING ============== 23464.6 LDB: Largest compute 5842 load 0.025045 is 21.0% of average load 0.119237 LDB: Average compute 0.001356 is 1.1% of average load 0.119237 LDB: TIME 23464.6 LOAD: AVG 0.119237 MAX 0.168888 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.668 MB LDB: TIME 23464.6 LOAD: AVG 0.119237 MAX 0.168888 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: TIME 23464.6 LOAD: AVG 0.119237 MAX 0.168888 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23464.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23464.6 PRESSURE: 9021000 -226.732 -57.5855 -116.441 -57.5864 -134.467 -30.5267 -116.442 -30.5271 -105.653 GPRESSURE: 9021000 -224.199 -91.3332 -55.0338 -74.8259 -64.0904 -98.6023 -98.9944 -9.84846 -85.6782 PRESSAVG: 9021000 -20.515 -0.499113 16.2209 -0.499154 -12.3154 16.9209 16.2209 16.9209 41.93 GPRESSAVG: 9021000 -20.2171 -0.795527 16.1252 -0.297278 -12.3682 16.9308 15.7282 17.0758 41.6395 TIMING: 9021000 CPU: 23462.9, 0.00260002/step Wall: 23462.9, 0.00260002/step, 0.707062 hours remaining, 211.687500 MB of memory in use. ENERGY: 9021000 601.1936 1817.4023 1744.8646 112.1480 -212103.1538 18040.1910 0.0000 0.0000 34277.0428 -155510.3116 297.2683 -189787.3543 -155420.5588 299.5700 -155.6172 -124.6559 560969.2718 3.0332 3.0181 PRESSURE: 9022000 18.3865 10.2092 -65.807 10.2106 131.803 291.289 -65.8053 291.289 -168.111 GPRESSURE: 9022000 86.8114 -14.6341 0.936956 10.4863 116.214 408.998 -109.563 341.121 -98.9837 PRESSAVG: 9022000 -8.04026 3.2538 7.20858 3.25378 6.80955 -5.09959 7.20858 -5.09963 0.790404 GPRESSAVG: 9022000 -8.19581 3.65777 7.08953 3.31562 6.66008 -5.45932 7.76678 -5.27108 0.736526 TIMING: 9022000 CPU: 23465.5, 0.00258379/step Wall: 23465.5, 0.00258379/step, 0.70193 hours remaining, 211.687500 MB of memory in use. ENERGY: 9022000 602.6219 1809.2428 1719.2156 99.8993 -212617.0361 18327.8031 0.0000 0.0000 34592.2062 -155466.0473 300.0016 -190058.2535 -155378.4744 298.6581 -5.9740 34.6806 562178.3393 -0.1468 -0.2664 PRESSURE: 9023000 -320.254 -78.0236 22.9485 -78.0238 68.0249 57.8239 22.9486 57.8242 -24.9795 GPRESSURE: 9023000 -280.017 -48.415 22.2666 -21.9173 129.962 109.055 37.7434 16.021 -13.3569 PRESSAVG: 9023000 23.4117 8.79629 8.73685 8.79629 17.9239 -1.21974 8.73688 -1.21976 -17.8663 GPRESSAVG: 9023000 23.5218 9.22889 8.50383 8.76977 17.832 -0.834991 8.81305 -1.52898 -17.689 TIMING: 9023000 CPU: 23468.1, 0.00257071/step Wall: 23468.1, 0.00257071/step, 0.697662 hours remaining, 211.687500 MB of memory in use. ENERGY: 9023000 574.8086 1710.9630 1705.4955 114.8585 -212479.6694 18272.2063 0.0000 0.0000 34499.3902 -155601.9473 299.1966 -190101.3375 -155508.3873 298.8467 -92.4030 -54.4705 562177.5062 7.8231 7.8883 PRESSURE: 9024000 51.579 -55.6683 -22.8416 -55.6685 -36.7412 -133.103 -22.8407 -133.103 -65.0191 GPRESSURE: 9024000 102.324 1.72094 15.9612 -34.9801 -31.9606 -140.436 28.6976 -82.1618 -31.2877 PRESSAVG: 9024000 -21.2609 10.3052 7.33079 10.3052 43.159 -33.9677 7.33081 -33.9677 -17.2063 GPRESSAVG: 9024000 -21.094 10.2035 7.3053 9.96407 43.1219 -34.2519 7.08575 -33.091 -17.4117 TIMING: 9024000 CPU: 23470.6, 0.0025789/step Wall: 23470.6, 0.0025789/step, 0.699167 hours remaining, 211.687500 MB of memory in use. ENERGY: 9024000 559.8985 1740.2719 1734.4896 102.5322 -212283.6485 18238.1192 0.0000 0.0000 34499.1411 -155409.1961 299.1944 -189908.3371 -155318.3413 298.7264 -16.7271 13.0254 562359.3695 1.5639 1.5387 LDB: ============= START OF LOAD BALANCING ============== 23474.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23474.7 LDB: =============== DONE WITH MIGRATION ================ 23474.7 LDB: ============= START OF LOAD BALANCING ============== 23474.9 LDB: Largest compute 5842 load 0.025457 is 21.4% of average load 0.119111 LDB: Average compute 0.001348 is 1.1% of average load 0.119111 LDB: TIME 23474.9 LOAD: AVG 0.119111 MAX 0.169649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 23474.9 LOAD: AVG 0.119111 MAX 0.169649 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: TIME 23474.9 LOAD: AVG 0.119111 MAX 0.169649 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23475 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23475 PRESSURE: 9025000 -235.223 14.0566 -1.372 14.0561 254.745 126.76 -1.37195 126.76 -43.6763 GPRESSURE: 9025000 -148.59 81.3781 -111.602 21.8602 209.996 135.261 55.6657 156.554 20.3319 PRESSAVG: 9025000 -32.4195 -4.00652 6.25667 -4.0065 -10.6265 27.6716 6.25667 27.6716 46.6834 GPRESSAVG: 9025000 -32.7013 -4.19095 6.26973 -4.35123 -10.4684 27.4058 6.35493 27.1869 46.75 TIMING: 9025000 CPU: 23473.2, 0.00258585/step Wall: 23473.2, 0.00258585/step, 0.700333 hours remaining, 210.843750 MB of memory in use. ENERGY: 9025000 581.4291 1793.6458 1745.9402 109.1318 -212128.2113 18027.7785 0.0000 0.0000 34457.1065 -155413.1794 298.8299 -189870.2859 -155314.6442 299.1454 -8.0513 27.2458 561022.5577 1.2125 1.1935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9025000 WRITING COORDINATES TO DCD FILE MD.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 -303.149 -11.3429 57.9097 -11.345 -175.181 -30.047 57.9092 -30.0479 -98.4655 GPRESSURE: 9026000 -267.142 -61.4046 31.3282 11.1859 -183.969 12.0298 174.499 -93.8317 -28.213 PRESSAVG: 9026000 6.31173 7.74905 20.184 7.74901 -1.7446 24.1656 20.184 24.1656 -10.3798 GPRESSAVG: 9026000 6.3892 7.81253 20.2057 8.15133 -2.03782 24.1571 20.0847 23.8343 -10.2657 TIMING: 9026000 CPU: 23475.9, 0.00267673/step Wall: 23475.9, 0.00267673/step, 0.724203 hours remaining, 210.843750 MB of memory in use. ENERGY: 9026000 599.6383 1781.3527 1732.0202 103.5705 -211868.5443 17917.5063 0.0000 0.0000 34398.5033 -155335.9529 298.3217 -189734.4563 -155242.6796 299.2815 -192.2650 -159.7747 563357.1767 -1.9376 -1.9714 PRESSURE: 9027000 -97.5577 -85.554 113.288 -85.5553 -269.666 1.10095 113.289 1.10088 -87.4264 GPRESSURE: 9027000 -54.4616 -127.826 58.8387 -112.405 -213.781 24.3149 126.947 -98.2512 -79.5605 PRESSAVG: 9027000 29.3658 20.1019 44.1165 20.1019 -2.30777 -12.0961 44.1166 -12.0961 2.44489 GPRESSAVG: 9027000 29.455 19.8756 44.3043 19.8591 -2.13629 -11.2787 44.1161 -11.9869 2.33635 TIMING: 9027000 CPU: 23478.5, 0.0025751/step Wall: 23478.5, 0.0025751/step, 0.695992 hours remaining, 210.843750 MB of memory in use. ENERGY: 9027000 594.3861 1823.1991 1723.0342 118.5915 -212136.4974 18062.9375 0.0000 0.0000 34682.2788 -155132.0701 300.7827 -189814.3489 -155033.1123 299.4113 -151.5501 -115.9343 560407.6753 9.8343 9.8850 PRESSURE: 9028000 -255.674 22.3708 82.6559 22.3716 -103.568 -1.2531 82.6557 -1.25392 151.587 GPRESSURE: 9028000 -200.378 -12.8238 20.5808 98.1877 -54 44.9947 42.4664 -71.7261 143.567 PRESSAVG: 9028000 -17.4295 -22.4621 -1.29381 -22.4621 35.8205 -18.6491 -1.29379 -18.6491 -19.8927 GPRESSAVG: 9028000 -17.6697 -22.5077 -1.39728 -22.5018 35.771 -19.32 -0.975907 -18.6196 -19.5217 TIMING: 9028000 CPU: 23481.1, 0.00257352/step Wall: 23481.1, 0.00257352/step, 0.694851 hours remaining, 210.843750 MB of memory in use. ENERGY: 9028000 603.8998 1766.2788 1755.6370 107.5425 -212160.4920 18034.3411 0.0000 0.0000 34459.3473 -155433.4455 298.8493 -189892.7928 -155332.6105 300.0225 -69.2184 -36.9371 560603.2330 -0.5006 -0.4735 LDB: ============= START OF LOAD BALANCING ============== 23485.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23485.1 LDB: =============== DONE WITH MIGRATION ================ 23485.1 LDB: ============= START OF LOAD BALANCING ============== 23485.4 LDB: Largest compute 5841 load 0.023355 is 19.6% of average load 0.119232 LDB: Average compute 0.001342 is 1.1% of average load 0.119232 LDB: TIME 23485.4 LOAD: AVG 0.119232 MAX 0.168709 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 23485.4 LOAD: AVG 0.119232 MAX 0.168709 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 23485.4 LOAD: AVG 0.119232 MAX 0.168709 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23485.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23485.4 PRESSURE: 9029000 -268.818 21.6144 -43.3958 21.6156 -136.622 -92.5604 -43.3954 -92.5612 -86.2922 GPRESSURE: 9029000 -221.319 -65.0355 -42.5156 38.8017 -100.71 -67.2254 19.2494 -62.5175 -65.1842 PRESSAVG: 9029000 16.6037 7.4378 -25.2582 7.43777 3.76748 24.0289 -25.2582 24.0289 -15.5767 GPRESSAVG: 9029000 16.5816 7.83886 -25.4684 6.99755 3.64825 24.5738 -25.2054 24.1147 -15.5294 TIMING: 9029000 CPU: 23483.6, 0.00258828/step Wall: 23483.6, 0.00258828/step, 0.698116 hours remaining, 211.554688 MB of memory in use. ENERGY: 9029000 610.6320 1813.6753 1733.7952 97.1735 -212376.7824 18098.9824 0.0000 0.0000 34494.5641 -155527.9600 299.1547 -190022.5241 -155440.1822 299.0840 -163.9107 -129.0710 561388.9824 1.5982 1.5668 WRITING VELOCITIES TO RESTART FILE AT STEP 9030000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9030000 WRITING COORDINATES TO RESTART FILE AT STEP 9030000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9030000 262.506 97.292 60.2743 97.2901 94.3419 26.3564 60.2735 26.3567 -75.7331 GPRESSURE: 9030000 231.175 133.874 93.3188 123.09 109.419 -28.1346 41.4207 73.7372 52.8122 PRESSAVG: 9030000 -10.766 -1.27987 22.0902 -1.27993 4.39699 -2.49173 22.0902 -2.49172 23.4961 GPRESSAVG: 9030000 -10.6416 -1.21734 22.3671 -0.881457 4.46776 -2.86682 21.7706 -2.13539 23.1028 TIMING: 9030000 CPU: 23486.2, 0.00259692/step Wall: 23486.2, 0.00259692/step, 0.699725 hours remaining, 211.878906 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: 9030000 598.3240 1819.0817 1713.6508 97.7638 -212457.5933 18445.2669 0.0000 0.0000 34475.7881 -155307.7180 298.9919 -189783.5061 -155221.6358 298.7277 93.7049 131.1353 561526.8369 5.7090 5.6430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9030000 PRESSURE: 9031000 162.808 -5.82757 116.673 -5.82926 119.942 5.55799 116.673 5.5572 91.6393 GPRESSURE: 9031000 214.171 52.6521 76.782 76.9206 163.074 68.7152 31.4074 -63.9849 96.2679 PRESSAVG: 9031000 -1.30297 -20.1147 20.868 -20.1147 12.6135 29.7527 20.8681 29.7528 -28.2449 GPRESSAVG: 9031000 -1.60022 -20.5172 20.9505 -19.6478 12.6155 29.5173 20.3458 29.8055 -28.1718 TIMING: 9031000 CPU: 23488.8, 0.00257378/step Wall: 23488.8, 0.00257378/step, 0.692775 hours remaining, 211.878906 MB of memory in use. ENERGY: 9031000 594.6894 1805.7748 1736.9605 111.6282 -212469.5203 18425.2925 0.0000 0.0000 34627.2117 -155167.9630 300.3051 -189795.1747 -155070.0445 299.7095 124.7965 157.8379 560026.0250 -5.6448 -5.7188 PRESSURE: 9032000 124.247 70.6557 177.462 70.6563 -73.6058 17.6863 177.462 17.6852 -190.161 GPRESSURE: 9032000 115.901 114.333 208.606 130.678 -2.66621 38.3874 174.713 -25.9132 -137.693 PRESSAVG: 9032000 33.5719 3.43643 24.9323 3.43643 -32.2308 13.3482 24.9324 13.3483 -11.2053 GPRESSAVG: 9032000 33.5673 3.97869 24.8448 2.60897 -32.0161 14.3687 25.6407 12.4444 -11.3345 TIMING: 9032000 CPU: 23491.4, 0.00257071/step Wall: 23491.4, 0.00257071/step, 0.691235 hours remaining, 211.878906 MB of memory in use. ENERGY: 9032000 637.2041 1814.4282 1723.5964 101.3437 -212609.6262 18374.7253 0.0000 0.0000 34404.0227 -155554.3058 298.3695 -189958.3285 -155473.1514 299.1024 -46.5067 -8.1528 561160.7354 -3.2881 -3.2611 LDB: ============= START OF LOAD BALANCING ============== 23495.4 LDB: ============== END OF LOAD BALANCING =============== 23495.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23495.4 LDB: ============= START OF LOAD BALANCING ============== 23495.7 LDB: Largest compute 5842 load 0.026450 is 22.2% of average load 0.119143 LDB: Average compute 0.001349 is 1.1% of average load 0.119143 LDB: TIME 23495.7 LOAD: AVG 0.119143 MAX 0.167144 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 23495.7 LOAD: AVG 0.119143 MAX 0.167144 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: TIME 23495.7 LOAD: AVG 0.119143 MAX 0.167144 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: ============== END OF LOAD BALANCING =============== 23495.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23495.7 PRESSURE: 9033000 -309.752 -59.814 -76.359 -59.8146 -122.37 9.42778 -76.3598 9.4272 -164.254 GPRESSURE: 9033000 -336.387 1.2311 -201.822 -79.901 -89.5795 -28.9764 -82.0657 44.8754 -80.6249 PRESSAVG: 9033000 29.2909 -13.7703 10.7642 -13.7703 8.93727 -3.58152 10.7642 -3.58154 -22.6906 GPRESSAVG: 9033000 29.1379 -13.7305 11.1614 -13.7933 8.67462 -4.13675 10.3 -2.82064 -22.5656 TIMING: 9033000 CPU: 23494, 0.00258766/step Wall: 23494, 0.00258766/step, 0.695073 hours remaining, 210.785156 MB of memory in use. ENERGY: 9033000 590.3421 1815.9558 1732.3843 97.4548 -211935.1018 18041.1397 0.0000 0.0000 34220.2269 -155437.5982 296.7756 -189657.8251 -155348.9142 298.1828 -198.7923 -168.8637 563016.8788 5.1792 5.0823 PRESSURE: 9034000 107.863 -144.899 168.665 -144.899 2.9865 181.353 168.666 181.352 -19.0772 GPRESSURE: 9034000 149.615 -167.953 168.996 -101.614 28.8671 254.529 131.168 172.596 6.70431 PRESSAVG: 9034000 38.4678 27.1548 1.12937 27.1547 -46.1512 1.37652 1.12936 1.37651 -0.28108 GPRESSAVG: 9034000 38.7614 26.8971 1.08784 27.1323 -46.058 1.46328 1.14398 1.68393 -0.609601 TIMING: 9034000 CPU: 23496.5, 0.0025719/step Wall: 23496.5, 0.0025719/step, 0.690125 hours remaining, 210.785156 MB of memory in use. ENERGY: 9034000 568.8032 1756.2202 1729.4717 95.5778 -212620.2325 18426.2233 0.0000 0.0000 34541.1335 -155502.8028 299.5586 -190043.9363 -155414.5192 299.1615 30.5908 61.7288 561300.8141 -2.6548 -2.6354 PRESSURE: 9035000 -12.2735 64.8254 134.55 64.825 154.427 39.9641 134.55 39.9652 216.599 GPRESSURE: 9035000 38.9478 82.2843 156.56 21.6131 173.614 78.1895 76.7087 -21.1071 246.225 PRESSAVG: 9035000 25.6322 -10.8242 -28.7279 -10.8242 -12.733 18.4591 -28.7279 18.4591 8.69455 GPRESSAVG: 9035000 25.564 -10.6174 -28.4231 -10.6895 -12.7545 18.4719 -28.7023 18.4271 8.71452 TIMING: 9035000 CPU: 23499.1, 0.0025857/step Wall: 23499.1, 0.0025857/step, 0.69311 hours remaining, 210.785156 MB of memory in use. ENERGY: 9035000 586.9112 1812.5424 1716.8060 90.0869 -212737.8005 18397.5919 0.0000 0.0000 34519.1010 -155614.7610 299.3675 -190133.8620 -155525.4760 298.5614 119.5844 152.9290 561363.8741 7.1979 7.1747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9035000 WRITING COORDINATES TO DCD FILE MD.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: 9036000 -93.8947 36.3241 -51.8226 36.324 83.3456 4.12042 -51.823 4.12057 -272.561 GPRESSURE: 9036000 -72.4423 -20.0601 -18.0518 82.0727 95.5094 20.9673 -55.67 -72.006 -211.159 PRESSAVG: 9036000 3.7439 15.4535 -2.91527 15.4535 5.03939 -2.97472 -2.91531 -2.97471 7.70546 GPRESSAVG: 9036000 3.69865 15.3268 -2.68294 15.1236 4.82532 -3.01165 -2.88043 -2.95703 7.94912 TIMING: 9036000 CPU: 23501.7, 0.00260743/step Wall: 23501.7, 0.00260743/step, 0.698212 hours remaining, 210.785156 MB of memory in use. ENERGY: 9036000 568.6395 1765.8436 1750.5656 108.9853 -212487.9318 18242.6838 0.0000 0.0000 34291.4963 -155759.7176 297.3936 -190051.2139 -155673.4292 297.2346 -94.3700 -62.6972 562978.5320 5.4962 5.4910 LDB: ============= START OF LOAD BALANCING ============== 23505.8 LDB: ============== END OF LOAD BALANCING =============== 23505.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23505.8 LDB: ============= START OF LOAD BALANCING ============== 23506 LDB: Largest compute 5842 load 0.026441 is 22.2% of average load 0.119128 LDB: Average compute 0.001352 is 1.1% of average load 0.119128 LDB: TIME 23506 LOAD: AVG 0.119128 MAX 0.167488 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 23506 LOAD: AVG 0.119128 MAX 0.167488 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 23506 LOAD: AVG 0.119128 MAX 0.167488 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23506 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23506 PRESSURE: 9037000 68.0171 118.902 -81.3996 118.903 -250.07 -16.9034 -81.4001 -16.9028 -80.9453 GPRESSURE: 9037000 90.2057 12.7784 -112.893 206.68 -249.853 29.882 -73.7367 -3.84359 -2.12176 PRESSAVG: 9037000 15.0868 50.2201 29.9041 50.2201 -13.4285 3.24031 29.904 3.24027 -7.79547 GPRESSAVG: 9037000 14.8254 50.5521 29.451 50.2514 -13.2922 2.93145 29.8387 3.31116 -7.8398 TIMING: 9037000 CPU: 23504.3, 0.00258779/step Wall: 23504.3, 0.00258779/step, 0.692235 hours remaining, 212.390625 MB of memory in use. ENERGY: 9037000 596.8068 1778.2441 1737.4209 97.2897 -211821.8728 17901.9022 0.0000 0.0000 34425.0177 -155285.1912 298.5516 -189710.2090 -155192.1143 298.2348 -87.6660 -53.9229 561470.4440 -2.0457 -2.1022 PRESSURE: 9038000 -30.3753 59.7562 155.776 59.7559 234.7 14.1223 155.776 14.123 78.2475 GPRESSURE: 9038000 59.4028 139.596 181.339 78.4116 236.859 19.6085 209.107 -52.3808 92.3022 PRESSAVG: 9038000 39.5075 10.0112 10.417 10.0113 -10.9445 23.3385 10.417 23.3385 -0.79853 GPRESSAVG: 9038000 39.7456 9.49527 10.3563 10.139 -10.989 23.6404 10.7577 22.9853 -0.840969 TIMING: 9038000 CPU: 23506.9, 0.00256368/step Wall: 23506.9, 0.00256368/step, 0.685073 hours remaining, 212.390625 MB of memory in use. ENERGY: 9038000 627.6900 1765.1225 1744.0049 111.1603 -212293.1008 18331.1326 0.0000 0.0000 34531.8548 -155182.1357 299.4782 -189713.9904 -155085.9687 299.2833 94.1908 129.5213 560609.1607 9.2548 9.3052 PRESSURE: 9039000 -98.5257 -80.323 -36.5479 -80.3236 -81.3392 30.3623 -36.5472 30.3631 -395.831 GPRESSURE: 9039000 -90.9933 -75.3079 -74.7415 -135.629 -16.4577 13.3114 -14.8467 69.2462 -374.438 PRESSAVG: 9039000 51.0574 -19.1225 -19.1988 -19.1225 -35.0227 25.6388 -19.1987 25.6388 -26.9122 GPRESSAVG: 9039000 50.8644 -18.9584 -18.9435 -19.2095 -34.8988 26.0183 -19.422 25.0568 -27.1094 TIMING: 9039000 CPU: 23509.5, 0.00257487/step Wall: 23509.5, 0.00257487/step, 0.687347 hours remaining, 212.390625 MB of memory in use. ENERGY: 9039000 613.0888 1755.6220 1734.1304 104.4854 -211937.0000 17910.5357 0.0000 0.0000 34526.9471 -155292.1907 299.4356 -189819.1377 -155201.1608 299.9789 -191.8987 -160.6295 560899.3657 -3.6259 -3.7146 PRESSURE: 9040000 -142.293 139.723 49.0946 139.722 69.3036 22.6838 49.0934 22.6836 -13.267 GPRESSURE: 9040000 -102.244 42.3581 27.5389 187.501 99.1333 63.5406 82.2813 15.482 22.1108 PRESSAVG: 9040000 22.8743 -27.6872 -11.611 -27.6872 19.2767 29.787 -11.611 29.787 -15.4017 GPRESSAVG: 9040000 23.101 -27.6126 -11.1989 -27.4305 19.1096 29.447 -11.3425 30.259 -15.4584 TIMING: 9040000 CPU: 23512, 0.00257751/step Wall: 23512, 0.00257751/step, 0.687337 hours remaining, 212.390625 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: 9040000 594.9751 1822.8487 1710.7489 112.6175 -212004.2161 18136.4416 0.0000 0.0000 34724.0527 -154902.5317 301.1450 -189626.5843 -154812.2018 300.1075 -28.7521 6.3332 560707.9135 8.9165 8.9174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9040000 WRITING COORDINATES TO DCD FILE MD.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 ============== 23516.1 LDB: ============== END OF LOAD BALANCING =============== 23516.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23516.1 LDB: ============= START OF LOAD BALANCING ============== 23516.4 LDB: Largest compute 5842 load 0.026513 is 22.3% of average load 0.119130 LDB: Average compute 0.001345 is 1.1% of average load 0.119130 LDB: TIME 23516.4 LOAD: AVG 0.11913 MAX 0.169779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 23516.4 LOAD: AVG 0.11913 MAX 0.169779 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 23516.4 LOAD: AVG 0.11913 MAX 0.169779 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: ============== END OF LOAD BALANCING =============== 23516.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23516.4 PRESSURE: 9041000 -105.948 -28.482 -52.8504 -28.4801 133.241 301.58 -52.85 301.58 142.906 GPRESSURE: 9041000 -45.0697 -64.0492 -114.6 10.4693 157.965 192.159 13.0576 285.119 166.413 PRESSAVG: 9041000 0.66487 -3.20751 19.7394 -3.20754 -18.7316 -6.78787 19.7394 -6.78792 20.7123 GPRESSAVG: 9041000 0.644416 -3.54662 19.5648 -3.46522 -18.3709 -6.77173 18.9191 -6.36015 20.5034 TIMING: 9041000 CPU: 23514.7, 0.00265625/step Wall: 23514.7, 0.00265625/step, 0.707596 hours remaining, 212.257812 MB of memory in use. ENERGY: 9041000 616.5092 1775.2262 1752.3690 98.3448 -212513.9803 18286.3145 0.0000 0.0000 34737.0921 -155248.1245 301.2581 -189985.2166 -155153.4466 300.2112 56.7329 93.1029 559906.4196 0.8818 0.9256 PRESSURE: 9042000 -356.389 62.1477 106.136 62.1474 -1.33055 -50.1267 106.136 -50.1263 -111.295 GPRESSURE: 9042000 -291.064 50.0566 183.71 90.9558 44.5719 -106.216 37.7829 -81.2763 -120.316 PRESSAVG: 9042000 -37.4962 -6.77494 -19.2329 -6.77496 -3.99745 15.6465 -19.2329 15.6464 36.985 GPRESSAVG: 9042000 -37.6375 -6.74955 -19.2298 -6.66007 -4.18359 15.3776 -18.6421 15.6132 37.2505 TIMING: 9042000 CPU: 23517.3, 0.00258259/step Wall: 23517.3, 0.00258259/step, 0.687255 hours remaining, 212.460938 MB of memory in use. ENERGY: 9042000 625.8530 1845.7575 1747.4133 111.7797 -212048.9480 18074.9987 0.0000 0.0000 34272.2855 -155370.8603 297.2270 -189643.1458 -155279.0566 299.4386 -156.3380 -122.2692 561575.0862 -1.5029 -1.5235 PRESSURE: 9043000 -39.599 105.588 -44.1983 105.588 -42.8587 -3.63844 -44.1977 -3.63858 56.9836 GPRESSURE: 9043000 -3.19113 7.8914 -131.4 88.5921 -23.4693 -105.411 -16.6703 34.5435 87.1651 PRESSAVG: 9043000 12.6992 23.2394 -8.47166 23.2393 -16.615 -11.3247 -8.47168 -11.3247 28.6827 GPRESSAVG: 9043000 12.6692 23.1102 -8.41635 22.7865 -16.8731 -11.5358 -8.49523 -11.2322 28.8845 TIMING: 9043000 CPU: 23519.9, 0.00257539/step Wall: 23519.9, 0.00257539/step, 0.684625 hours remaining, 212.460938 MB of memory in use. ENERGY: 9043000 592.2803 1724.8129 1741.8334 97.1741 -212476.9878 18230.9679 0.0000 0.0000 34493.1115 -155596.8076 299.1422 -190089.9191 -155505.6100 298.5993 -8.4913 20.1682 560741.6638 8.2556 8.2269 PRESSURE: 9044000 40.9287 -113.133 -46.0468 -113.134 -180.069 17.2384 -46.0465 17.2372 -94.5239 GPRESSURE: 9044000 94.873 -109.655 20.6539 -18.6877 -197.75 -29.6134 -116.886 -77.5845 -32.5682 PRESSAVG: 9044000 17.8819 7.73828 -16.6923 7.73829 -11.0161 13.1571 -16.6923 13.1571 -7.03975 GPRESSAVG: 9044000 17.8714 7.99928 -16.533 8.23903 -10.6208 13.4109 -16.6963 12.7958 -7.17455 TIMING: 9044000 CPU: 23522.4, 0.00257144/step Wall: 23522.4, 0.00257144/step, 0.68286 hours remaining, 212.460938 MB of memory in use. ENERGY: 9044000 578.6002 1825.2925 1756.8385 103.5724 -212561.3885 18219.7181 0.0000 0.0000 34565.8928 -155511.4741 299.7733 -190077.3669 -155415.0309 298.7890 -77.8880 -45.1485 561431.3483 -0.0580 0.0254 LDB: ============= START OF LOAD BALANCING ============== 23526.5 LDB: ============== END OF LOAD BALANCING =============== 23526.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23526.5 LDB: ============= START OF LOAD BALANCING ============== 23526.7 LDB: Largest compute 5842 load 0.025019 is 21.0% of average load 0.119228 LDB: Average compute 0.001348 is 1.1% of average load 0.119228 LDB: TIME 23526.7 LOAD: AVG 0.119228 MAX 0.168482 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.258 MB LDB: TIME 23526.7 LOAD: AVG 0.119228 MAX 0.168482 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.461 MB LDB: TIME 23526.7 LOAD: AVG 0.119228 MAX 0.168482 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.461 MB LDB: ============== END OF LOAD BALANCING =============== 23526.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23526.7 PRESSURE: 9045000 134.406 60.0097 35.7503 60.0097 367.681 -81.6178 35.7501 -81.617 -112.001 GPRESSURE: 9045000 158.457 -38.9712 38.0668 166.29 413.153 -130.131 63.1564 -58.0726 -64.1109 PRESSAVG: 9045000 41.1203 -1.75573 6.42321 -1.75571 -38.2521 -10.2244 6.42322 -10.2244 0.0424706 GPRESSAVG: 9045000 41.0906 -1.97508 6.13511 -2.02572 -38.2178 -9.61212 6.6843 -10.5694 -0.0236792 TIMING: 9045000 CPU: 23525, 0.00259346/step Wall: 23525, 0.00259346/step, 0.687988 hours remaining, 210.074219 MB of memory in use. ENERGY: 9045000 597.7234 1770.9192 1714.1366 98.0038 -212319.8800 18420.0656 0.0000 0.0000 34550.2875 -155168.7438 299.6380 -189719.0313 -155083.4741 299.4013 130.0287 169.1666 560528.4280 0.9702 0.9497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9045000 WRITING COORDINATES TO DCD FILE MD.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 -123.252 -81.8716 -19.4327 -81.8721 -151.137 109.215 -19.4323 109.215 -164.147 GPRESSURE: 9046000 -90.4583 -16.1513 -69.9561 -61.5088 -125.413 128.655 -37.5459 110.06 -130.998 PRESSAVG: 9046000 -11.6047 23.394 -14.8153 23.394 28.271 24.3601 -14.8153 24.3602 -18.766 GPRESSAVG: 9046000 -11.2848 23.5369 -15.2108 23.4332 28.2319 24.0265 -14.5759 24.7779 -18.9481 TIMING: 9046000 CPU: 23527.6, 0.00260806/step Wall: 23527.6, 0.00260806/step, 0.691137 hours remaining, 210.273438 MB of memory in use. ENERGY: 9046000 583.7440 1746.3056 1741.7504 96.2830 -211921.8703 17874.3200 0.0000 0.0000 34421.1743 -155458.2930 298.5183 -189879.4674 -155375.4018 299.4560 -146.1787 -115.6230 562063.6534 -0.6999 -0.6670 PRESSURE: 9047000 -90.9587 37.3413 -30.5093 37.3404 -436.343 -46.9859 -30.5103 -46.9859 -195.209 GPRESSURE: 9047000 -89.483 50.2627 -160.213 22.7851 -399.045 -46.1861 -53.9372 -22.1747 -134.522 PRESSAVG: 9047000 22.2824 -9.29154 11.3997 -9.29157 -24.7325 3.85407 11.3997 3.85406 -2.31016 GPRESSAVG: 9047000 22.3835 -9.82295 11.8721 -9.29595 -24.9909 3.33485 11.3101 3.97373 -2.28066 TIMING: 9047000 CPU: 23530.2, 0.00258335/step Wall: 23530.2, 0.00258335/step, 0.68387 hours remaining, 210.273438 MB of memory in use. ENERGY: 9047000 580.4658 1826.6372 1736.9436 92.9870 -212080.1708 17992.0186 0.0000 0.0000 34518.7408 -155332.3778 299.3644 -189851.1186 -155238.5345 299.0985 -240.8367 -207.6832 562487.4411 -1.5868 -1.6293 PRESSURE: 9048000 -248.709 12.5538 173.763 12.5547 -124.229 -27.8596 173.763 -27.8593 -55.5699 GPRESSURE: 9048000 -185.788 36.2673 197.713 -5.07283 -170.687 3.94036 58.8815 -137.688 36.5712 PRESSAVG: 9048000 23.6236 23.3512 52.2366 23.3512 39.3987 -17.2686 52.2366 -17.2686 -68.8243 GPRESSAVG: 9048000 23.5316 24.0377 52.1203 23.1576 39.5174 -17.1826 51.906 -17.1658 -68.7699 TIMING: 9048000 CPU: 23532.8, 0.00257054/step Wall: 23532.8, 0.00257054/step, 0.679765 hours remaining, 210.273438 MB of memory in use. ENERGY: 9048000 608.4347 1799.2242 1722.2787 97.7529 -212020.4562 18081.9844 0.0000 0.0000 34379.3013 -155331.4800 298.1551 -189710.7813 -155232.1007 298.7067 -142.8360 -106.6347 563767.4693 -1.9340 -1.9070 LDB: ============= START OF LOAD BALANCING ============== 23536.8 LDB: ============== END OF LOAD BALANCING =============== 23536.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23536.8 LDB: ============= START OF LOAD BALANCING ============== 23537.1 LDB: Largest compute 5842 load 0.026493 is 22.2% of average load 0.119100 LDB: Average compute 0.001338 is 1.1% of average load 0.119100 LDB: TIME 23537.1 LOAD: AVG 0.1191 MAX 0.169518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 23537.1 LOAD: AVG 0.1191 MAX 0.169518 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: TIME 23537.1 LOAD: AVG 0.1191 MAX 0.169518 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: ============== END OF LOAD BALANCING =============== 23537.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23537.1 PRESSURE: 9049000 -108.399 -232.924 -101.957 -232.924 -236.39 110.597 -101.956 110.597 -13.4766 GPRESSURE: 9049000 -76.7285 -273.644 -105.761 -192.245 -211.597 113.345 -5.1465 103.193 39.5914 PRESSAVG: 9049000 -13.2053 1.81592 -0.851331 1.81591 9.3436 -4.19373 -0.851294 -4.19373 3.665 GPRESSAVG: 9049000 -13.4123 1.57026 -0.798776 2.02343 9.46879 -4.23184 -0.679307 -3.97955 3.60092 TIMING: 9049000 CPU: 23535.4, 0.00259617/step Wall: 23535.4, 0.00259617/step, 0.685822 hours remaining, 213.097656 MB of memory in use. ENERGY: 9049000 641.9689 1823.5584 1713.4618 98.8933 -212190.5017 18167.8473 0.0000 0.0000 34542.8394 -155201.9327 299.5734 -189744.7721 -155105.8602 299.3291 -119.4218 -82.9116 562881.2454 -0.0656 -0.1142 PRESSURE: 9050000 -61.3578 -182.217 -140.689 -182.216 -80.2 26.2926 -140.688 26.2931 -163.011 GPRESSURE: 9050000 -18.4449 -241.345 -145.961 -138.946 -97.2546 65.0602 -199.627 -13.9772 -98.0854 PRESSAVG: 9050000 1.42112 -16.0584 -12.2093 -16.0583 17.5198 -18.8551 -12.2093 -18.8551 -14.3997 GPRESSAVG: 9050000 1.57084 -16.1707 -12.1971 -15.7878 17.2824 -18.2636 -12.3708 -19.3146 -14.2987 TIMING: 9050000 CPU: 23538, 0.00257785/step Wall: 23538, 0.00257785/step, 0.680266 hours remaining, 213.167969 MB of memory 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 610.9772 1798.3382 1731.7195 101.1169 -212146.2800 18152.4769 0.0000 0.0000 34548.8953 -155202.7559 299.6259 -189751.6512 -155115.6672 299.7107 -101.5228 -71.2616 562862.5034 1.5137 1.5182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9050000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9050000 WRITING COORDINATES TO RESTART FILE AT STEP 9050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9051000 39.5694 11.8805 173.315 11.8805 221.969 75.2479 173.315 75.2483 163.487 GPRESSURE: 9051000 43.0684 0.513923 98.2662 10.0706 237.166 95.9397 168.385 72.2426 243.03 PRESSAVG: 9051000 20.6363 4.17499 24.6162 4.17498 31.5886 -6.33978 24.6162 -6.33978 -36.0756 GPRESSAVG: 9051000 20.5543 4.24822 24.5316 3.79151 31.7562 -6.70689 24.4211 -6.27545 -36.2701 TIMING: 9051000 CPU: 23540.6, 0.00259475/step Wall: 23540.6, 0.00259475/step, 0.684006 hours remaining, 213.167969 MB of memory in use. ENERGY: 9051000 597.3549 1858.7175 1750.7164 96.1491 -212514.5774 18433.8931 0.0000 0.0000 34686.2307 -155091.5157 300.8170 -189777.7464 -155003.3002 299.6651 141.6753 174.4213 560581.3448 5.3831 5.3468 PRESSURE: 9052000 104.75 138.139 77.6114 138.139 123.01 23.5155 77.6107 23.516 -42.0759 GPRESSURE: 9052000 189.992 131.78 49.8964 132.364 122.696 60.5944 58.7538 24.0066 -27.2451 PRESSAVG: 9052000 -14.1272 4.61686 14.1645 4.61683 29.7848 -4.00566 14.1646 -4.00566 -8.6714 GPRESSAVG: 9052000 -14.3378 4.74498 13.8767 4.34592 29.9081 -4.33126 14.0378 -3.6405 -8.51358 TIMING: 9052000 CPU: 23543.1, 0.00258158/step Wall: 23543.1, 0.00258158/step, 0.679817 hours remaining, 213.167969 MB of memory in use. ENERGY: 9052000 620.8944 1761.8368 1737.1894 115.7499 -212344.6123 18365.6597 0.0000 0.0000 34716.2166 -155027.0654 301.0770 -189743.2820 -154940.6689 300.0011 61.8947 95.1474 562037.3402 2.3287 2.3522 LDB: ============= START OF LOAD BALANCING ============== 23547.2 LDB: ============== END OF LOAD BALANCING =============== 23547.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23547.2 LDB: ============= START OF LOAD BALANCING ============== 23547.4 LDB: Largest compute 5842 load 0.025199 is 21.1% of average load 0.119235 LDB: Average compute 0.001338 is 1.1% of average load 0.119235 LDB: TIME 23547.4 LOAD: AVG 0.119235 MAX 0.169554 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.199 MB LDB: TIME 23547.4 LOAD: AVG 0.119235 MAX 0.169554 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: TIME 23547.4 LOAD: AVG 0.119235 MAX 0.169554 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23547.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23547.4 PRESSURE: 9053000 -248.533 19.7231 -99.965 19.7241 -35.5117 -8.43731 -99.9646 -8.43678 -215.365 GPRESSURE: 9053000 -219.032 -38.6559 -42.6264 -64.283 18.5734 -22.6859 -73.3615 -54.8338 -207.369 PRESSAVG: 9053000 -28.9872 16.6257 16.8332 16.6257 15.9038 -17.8367 16.8332 -17.8367 13.6712 GPRESSAVG: 9053000 -28.9327 16.4071 17.1149 17.0333 15.7292 -17.5008 17.0114 -18.243 13.8331 TIMING: 9053000 CPU: 23545.7, 0.00257804/step Wall: 23545.7, 0.00257804/step, 0.678167 hours remaining, 212.324219 MB of memory in use. ENERGY: 9053000 583.7082 1781.4058 1754.7219 102.3363 -212237.7724 18131.6773 0.0000 0.0000 34473.1282 -155410.7948 298.9688 -189883.9229 -155318.3657 300.1396 -166.4700 -135.9427 562979.8449 0.1960 0.2099 PRESSURE: 9054000 -410.579 3.35046 -82.1556 3.35092 8.01754 -84.9909 -82.1553 -84.9908 -88.9655 GPRESSURE: 9054000 -312.126 22.9938 -100.019 -18.6706 32.2584 -141.039 -96.2663 -103.319 -112.058 PRESSAVG: 9054000 -46.4292 46.8774 -27.6012 46.8774 38.4546 -15.835 -27.6012 -15.8349 24.8422 GPRESSAVG: 9054000 -46.4851 47.6158 -27.5012 46.4508 38.2673 -15.4432 -27.6574 -15.935 24.8448 TIMING: 9054000 CPU: 23548.3, 0.00257383/step Wall: 23548.3, 0.00257383/step, 0.676344 hours remaining, 212.324219 MB of memory in use. ENERGY: 9054000 606.9660 1824.4167 1712.7991 103.1902 -212125.9633 18115.6996 0.0000 0.0000 34593.0565 -155169.8352 300.0089 -189762.8918 -155076.2021 299.3754 -163.8423 -130.6419 562122.1499 5.6225 5.5423 WRITING COORDINATES TO DCD FILE MD.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: 9055000 -18.6156 -39.0276 21.4433 -39.0273 31.5028 26.3681 21.4436 26.37 197.051 GPRESSURE: 9055000 63.4386 -6.96338 48.1928 -9.56216 69.5475 51.446 58.9639 113.087 164.762 PRESSAVG: 9055000 -2.6173 9.45728 7.78185 9.45729 4.19149 -30.3655 7.78184 -30.3654 19.4858 GPRESSAVG: 9055000 -2.46534 8.79312 7.81697 9.1466 4.03393 -30.5361 7.78354 -30.202 19.3474 TIMING: 9055000 CPU: 23550.9, 0.00265689/step Wall: 23550.9, 0.00265689/step, 0.697434 hours remaining, 212.324219 MB of memory in use. ENERGY: 9055000 620.9111 1857.7646 1721.4050 106.9431 -212397.9608 18604.8396 0.0000 0.0000 34216.8209 -155269.2766 296.7460 -189486.0975 -155182.9641 300.0468 69.9792 99.2494 562135.1879 7.0200 6.9720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9055000 PRESSURE: 9056000 78.9551 16.2093 -57.5048 16.2101 54.3005 66.8485 -57.5044 66.8481 167.857 GPRESSURE: 9056000 112.692 -57.4611 46.363 27.9944 108.816 67.3964 -87.4511 31.3089 175.454 PRESSAVG: 9056000 -12.6322 -3.36763 -4.31965 -3.36765 21.8579 -11.4866 -4.31961 -11.4865 -3.3216 GPRESSAVG: 9056000 -12.536 -3.24084 -4.24571 -3.5066 21.7733 -11.5492 -4.45387 -11.6081 -3.13541 TIMING: 9056000 CPU: 23553.5, 0.0025788/step Wall: 23553.5, 0.0025788/step, 0.67622 hours remaining, 212.324219 MB of memory in use. ENERGY: 9056000 592.0643 1794.0304 1748.8779 88.3036 -211946.4760 18188.1469 0.0000 0.0000 34498.7052 -155036.3476 299.1907 -189535.0528 -154947.1679 299.2189 100.3710 132.3209 561961.6324 1.9680 2.0340 LDB: ============= START OF LOAD BALANCING ============== 23557.6 LDB: ============== END OF LOAD BALANCING =============== 23557.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23557.6 LDB: ============= START OF LOAD BALANCING ============== 23557.8 LDB: Largest compute 5842 load 0.026809 is 22.5% of average load 0.119183 LDB: Average compute 0.001346 is 1.1% of average load 0.119183 LDB: TIME 23557.8 LOAD: AVG 0.119183 MAX 0.16905 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.387 MB LDB: TIME 23557.8 LOAD: AVG 0.119183 MAX 0.16905 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.391 MB LDB: TIME 23557.8 LOAD: AVG 0.119183 MAX 0.16905 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23557.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23557.8 PRESSURE: 9057000 230.173 -134.474 -16.1499 -134.474 -74.6736 18.1868 -16.1496 18.1867 130.533 GPRESSURE: 9057000 292.1 -105.092 -17.0687 -148.933 -77.2662 16.9969 -54.837 -12.9617 170.325 PRESSAVG: 9057000 42.3883 18.8968 14.5517 18.8968 -35.4939 -8.74864 14.5517 -8.74864 -1.13554 GPRESSAVG: 9057000 42.2463 18.8521 14.9877 18.8881 -35.2592 -8.73113 14.0559 -8.71259 -1.11782 TIMING: 9057000 CPU: 23556.1, 0.00259214/step Wall: 23556.1, 0.00259214/step, 0.678996 hours remaining, 210.273438 MB of memory in use. ENERGY: 9057000 586.6212 1806.7373 1735.4035 93.5637 -212061.4189 18461.8396 0.0000 0.0000 34509.5652 -154867.6884 299.2848 -189377.2535 -154779.5558 300.4075 95.3441 128.3864 562565.4870 1.9196 1.9564 PRESSURE: 9058000 -38.8694 153.573 58.062 153.573 26.2777 9.86519 58.0613 9.86487 125.898 GPRESSURE: 9058000 56.5826 160.158 69.0253 97.1887 36.2995 54.8673 58.3377 -42.4723 122.727 PRESSAVG: 9058000 -12.2842 13.0626 -5.09888 13.0626 -8.07845 0.765165 -5.09888 0.765171 6.07933 GPRESSAVG: 9058000 -12.3054 13.5469 -5.4834 12.7259 -8.0757 0.636035 -4.68559 0.758472 6.03496 TIMING: 9058000 CPU: 23558.7, 0.00257758/step Wall: 23558.7, 0.00257758/step, 0.674467 hours remaining, 210.273438 MB of memory in use. ENERGY: 9058000 606.1120 1815.2249 1752.6519 103.6009 -212403.7698 18310.5730 0.0000 0.0000 34774.5639 -155041.0432 301.5831 -189815.6070 -154949.1919 300.2488 37.7687 71.8697 560860.4505 -4.7611 -4.7820 PRESSURE: 9059000 170.02 20.2917 20.5879 20.2912 68.7548 -15.6187 20.5877 -15.6192 -46.7065 GPRESSURE: 9059000 168.909 10.7887 -21.3808 139.986 94.4166 -19.7936 37.4149 -76.2395 38.2046 PRESSAVG: 9059000 -22.8088 12.4177 27.842 12.4177 39.4802 6.7381 27.842 6.73806 9.60673 GPRESSAVG: 9059000 -22.8178 11.8382 27.6823 12.948 39.6097 6.58876 27.464 6.9171 9.58671 TIMING: 9059000 CPU: 23561.3, 0.00256816/step Wall: 23561.3, 0.00256816/step, 0.671288 hours remaining, 210.273438 MB of memory in use. ENERGY: 9059000 600.1021 1766.8606 1770.0097 99.9659 -212994.9458 18546.7019 0.0000 0.0000 34902.2767 -155309.0290 302.6906 -190211.3057 -155217.3826 299.9314 64.0229 100.5101 560998.7942 8.7594 8.7929 PRESSURE: 9060000 -291.298 236.285 -115.228 236.284 -242.663 -48.0925 -115.228 -48.093 -101.808 GPRESSURE: 9060000 -220.714 200.567 -91.8022 188.614 -196.634 -61.539 -100.728 -89.0004 -122.769 PRESSAVG: 9060000 -13.7495 -11.5709 -29.5717 -11.5709 24.4657 13.1364 -29.5717 13.1364 2.27578 GPRESSAVG: 9060000 -13.9429 -11.4637 -29.0626 -11.814 24.6849 12.871 -29.4327 13.1808 2.18724 TIMING: 9060000 CPU: 23563.8, 0.00257227/step Wall: 23563.8, 0.00257227/step, 0.671649 hours remaining, 210.273438 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: 9060000 583.8290 1772.2115 1730.8174 96.6125 -212220.3174 18026.3212 0.0000 0.0000 34414.6771 -155595.8485 298.4619 -190010.5256 -155497.8922 298.9267 -211.9229 -180.0387 561325.1753 4.3307 4.3098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9060000 WRITING COORDINATES TO DCD FILE MD.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 ============== 23567.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23567.9 LDB: =============== DONE WITH MIGRATION ================ 23567.9 LDB: ============= START OF LOAD BALANCING ============== 23568.2 LDB: Largest compute 5842 load 0.025755 is 21.6% of average load 0.119168 LDB: Average compute 0.001341 is 1.1% of average load 0.119168 LDB: TIME 23568.2 LOAD: AVG 0.119168 MAX 0.169387 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 23568.2 LOAD: AVG 0.119168 MAX 0.169387 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: TIME 23568.2 LOAD: AVG 0.119168 MAX 0.169387 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: ============== END OF LOAD BALANCING =============== 23568.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23568.2 PRESSURE: 9061000 110.812 139.997 29.3698 139.997 150.035 254.887 29.3684 254.886 -347.177 GPRESSURE: 9061000 104.22 89.0019 22.4877 89.6146 195.064 260.428 -6.76185 263.915 -292.65 PRESSAVG: 9061000 18.41 -11.6161 24.1197 -11.6162 -3.43289 12.4383 24.1198 12.4382 -21.2718 GPRESSAVG: 9061000 18.3947 -11.7878 23.6804 -11.6972 -3.44635 12.9481 24.3626 11.9739 -20.9766 TIMING: 9061000 CPU: 23566.5, 0.00262764/step Wall: 23566.5, 0.00262764/step, 0.685377 hours remaining, 211.296875 MB of memory in use. ENERGY: 9061000 613.5827 1787.7815 1740.8046 109.0126 -212396.2107 18091.8729 0.0000 0.0000 34697.5011 -155355.6555 300.9147 -190053.1566 -155261.4015 298.6440 -28.7765 2.2115 560232.2248 -2.0982 -2.0094 PRESSURE: 9062000 75.2688 49.3939 187.621 49.3946 -72.9503 103.689 187.621 103.688 -137.232 GPRESSURE: 9062000 74.2975 13.2428 45.7593 26.8482 -1.13292 106.107 253.48 171.991 -121.096 PRESSAVG: 9062000 -14.5466 -12.3347 -12.1086 -12.3347 -4.19949 15.0701 -12.1086 15.0701 1.89037 GPRESSAVG: 9062000 -14.3562 -11.9871 -12.0196 -12.3806 -4.28972 14.5768 -12.1515 15.4815 1.69181 TIMING: 9062000 CPU: 23569, 0.00256943/step Wall: 23569, 0.00256943/step, 0.669479 hours remaining, 211.296875 MB of memory in use. ENERGY: 9062000 625.9253 1746.4080 1722.4849 98.2079 -212615.5214 18419.1275 0.0000 0.0000 34508.0727 -155495.2951 299.2719 -190003.3678 -155403.7788 299.3108 -44.9713 -15.9773 562281.8267 -5.6186 -5.6514 PRESSURE: 9063000 204.93 122.825 51.6467 122.825 -204.255 176.499 51.6468 176.498 -275.716 GPRESSURE: 9063000 220.65 122.757 -22.0283 120.402 -169.324 159.769 132.966 169.406 -223.493 PRESSAVG: 9063000 -21.4475 -12.336 -9.86227 -12.336 15.1656 9.54303 -9.86229 9.54308 -5.16374 GPRESSAVG: 9063000 -21.6743 -12.1478 -9.55739 -12.5299 15.1123 9.79218 -10.0713 9.44537 -5.01454 TIMING: 9063000 CPU: 23571.6, 0.00257514/step Wall: 23571.6, 0.00257514/step, 0.670251 hours remaining, 211.296875 MB of memory in use. ENERGY: 9063000 632.1571 1793.1696 1714.8048 99.1627 -212078.2995 18117.3021 0.0000 0.0000 34660.8137 -155060.8894 300.5966 -189721.7031 -154962.4146 299.7092 -91.6802 -57.3889 561680.2591 -3.8152 -3.8588 PRESSURE: 9064000 -118.686 -220.055 -145.751 -220.056 -279.893 -93.3518 -145.75 -93.3505 -201.286 GPRESSURE: 9064000 -29.9897 -244.652 -136.376 -216.739 -291.832 -133.15 -126.193 -69.5195 -184.085 PRESSAVG: 9064000 1.90789 -27.4873 7.10934 -27.4873 11.2264 -14.6631 7.10932 -14.6631 -10.9151 GPRESSAVG: 9064000 1.78553 -27.6427 6.40279 -26.8989 11.23 -14.7153 7.12574 -14.699 -10.9137 TIMING: 9064000 CPU: 23574.2, 0.00257751/step Wall: 23574.2, 0.00257751/step, 0.670153 hours remaining, 211.296875 MB of memory in use. ENERGY: 9064000 602.9068 1783.8519 1728.2076 103.9131 -211944.1344 17861.8213 0.0000 0.0000 34579.7767 -155283.6569 299.8938 -189863.4336 -155194.3382 299.7490 -199.9551 -168.6356 560744.1693 0.7397 0.7006 LDB: ============= START OF LOAD BALANCING ============== 23578.2 LDB: ============== END OF LOAD BALANCING =============== 23578.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23578.2 LDB: ============= START OF LOAD BALANCING ============== 23578.5 LDB: Largest compute 5842 load 0.024638 is 20.7% of average load 0.119170 LDB: Average compute 0.001344 is 1.1% of average load 0.119170 LDB: TIME 23578.5 LOAD: AVG 0.11917 MAX 0.169007 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 23578.5 LOAD: AVG 0.11917 MAX 0.169007 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.141 MB LDB: TIME 23578.5 LOAD: AVG 0.11917 MAX 0.169007 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23578.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23578.5 WRITING COORDINATES TO DCD FILE MD.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: 9065000 -5.40063 43.6653 -162.472 43.665 -105.536 -143.332 -162.472 -143.331 -46.1079 GPRESSURE: 9065000 46.0399 101.955 -125.156 14.7977 -43.638 -130.805 -187.736 -155.368 -41.145 PRESSAVG: 9065000 3.74796 -6.89458 -16.4868 -6.89458 -13.4741 -32.3816 -16.4868 -32.3816 -12.9516 GPRESSAVG: 9065000 4.05447 -7.07577 -16.472 -6.95738 -13.5093 -32.3399 -16.2495 -32.6185 -13.1816 TIMING: 9065000 CPU: 23576.8, 0.00260691/step Wall: 23576.8, 0.00260691/step, 0.677073 hours remaining, 212.253906 MB of memory in use. ENERGY: 9065000 547.5378 1801.4878 1732.2653 103.6133 -212226.8684 18211.9028 0.0000 0.0000 34246.4431 -155583.6183 297.0029 -189830.0614 -155493.0373 299.2785 -52.3481 -12.9144 562043.6536 -7.5592 -7.5455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9065000 PRESSURE: 9066000 -35.8078 47.1089 -11.1304 47.1087 -111.323 44.9985 -11.1303 44.9992 -14.2802 GPRESSURE: 9066000 2.49903 71.8279 64.957 98.9191 -102.465 65.4906 -27.1241 54.2836 31.5914 PRESSAVG: 9066000 -19.2835 -5.00721 13.8248 -5.00722 14.6582 -4.62142 13.8248 -4.62138 12.6329 GPRESSAVG: 9066000 -19.4371 -5.11687 13.8183 -5.2398 14.7088 -4.65273 14.0534 -4.88285 12.7547 TIMING: 9066000 CPU: 23579.4, 0.0025712/step Wall: 23579.4, 0.0025712/step, 0.667083 hours remaining, 212.253906 MB of memory in use. ENERGY: 9066000 623.8643 1840.9174 1721.4867 101.3524 -211976.8563 17943.3123 0.0000 0.0000 34542.6779 -155203.2452 299.5720 -189745.9231 -155115.2636 299.0375 -53.8038 -22.7914 560617.7038 2.6692 2.6755 PRESSURE: 9067000 -41.7244 -73.0062 -116.259 -73.0057 159.23 -116.932 -116.261 -116.933 40.5999 GPRESSURE: 9067000 24.6042 -46.0167 -98.3975 -80.8965 156.845 -161.81 -162.932 -167.772 68.7879 PRESSAVG: 9067000 20.8123 0.725082 -6.79639 0.725107 -27.1947 -26.1182 -6.79642 -26.1183 22.9503 GPRESSAVG: 9067000 20.895 0.923844 -6.87928 0.867412 -27.2069 -26.4582 -7.04012 -26.1887 22.9506 TIMING: 9067000 CPU: 23581.9, 0.00257812/step Wall: 23581.9, 0.00257812/step, 0.668164 hours remaining, 212.253906 MB of memory in use. ENERGY: 9067000 623.1422 1745.1432 1723.6603 108.5776 -212413.0446 18392.3633 0.0000 0.0000 34762.6270 -155057.5310 301.4795 -189820.1580 -154958.6556 299.7984 52.7018 83.4124 562552.3663 5.5226 5.5462 PRESSURE: 9068000 144.708 82.9587 -83.9113 82.9588 -223.846 -39.7837 -83.9114 -39.7854 -205.966 GPRESSURE: 9068000 140.322 57.8896 -84.433 56.2042 -236.897 0.243307 -51.8814 -82.6841 -84.259 PRESSAVG: 9068000 -6.76753 -13.9561 13.7524 -13.9561 20.2858 -18.0073 13.7524 -18.0074 -10.4033 GPRESSAVG: 9068000 -6.76991 -14.0336 14.4484 -14.0512 20.1172 -17.9611 13.1788 -17.5186 -10.1482 TIMING: 9068000 CPU: 23584.5, 0.00256543/step Wall: 23584.5, 0.00256543/step, 0.66416 hours remaining, 212.253906 MB of memory in use. ENERGY: 9068000 593.2140 1811.2977 1733.0754 100.7463 -212002.5818 18158.8823 0.0000 0.0000 34448.4081 -155156.9579 298.7545 -189605.3660 -155067.4311 299.4921 -95.0344 -60.2779 562692.6757 1.0383 1.0664 LDB: ============= START OF LOAD BALANCING ============== 23588.5 LDB: ============== END OF LOAD BALANCING =============== 23588.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23588.5 LDB: ============= START OF LOAD BALANCING ============== 23588.8 LDB: Largest compute 5841 load 0.024728 is 20.8% of average load 0.119063 LDB: Average compute 0.001335 is 1.1% of average load 0.119063 LDB: TIME 23588.8 LOAD: AVG 0.119063 MAX 0.167359 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.422 MB LDB: TIME 23588.8 LOAD: AVG 0.119063 MAX 0.167359 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: TIME 23588.8 LOAD: AVG 0.119063 MAX 0.167359 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23588.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23588.8 PRESSURE: 9069000 122.54 124.648 -79.5615 124.648 -187.859 -208.147 -79.5608 -208.147 -183.36 GPRESSURE: 9069000 112.124 108.183 -49.3032 116.137 -97.7436 -213.47 -134.394 -124.875 -157.169 PRESSAVG: 9069000 21.2064 17.0582 24.2631 17.0582 -1.71361 -1.17782 24.2631 -1.17784 -7.23478 GPRESSAVG: 9069000 21.18 17.1252 24.0152 17.0276 -1.62066 -0.819779 23.8669 -1.37738 -7.18707 TIMING: 9069000 CPU: 23587.1, 0.00258688/step Wall: 23587.1, 0.00258688/step, 0.668995 hours remaining, 213.351562 MB of memory in use. ENERGY: 9069000 628.7362 1781.7203 1709.1689 99.8967 -212503.2122 18270.4653 0.0000 0.0000 34568.8689 -155444.3559 299.7992 -190013.2248 -155354.4685 299.2214 -82.8933 -47.5962 561378.5239 4.0860 4.1241 PRESSURE: 9070000 -87.3624 -25.7768 93.2142 -25.7771 -157.326 -17.9913 93.2143 -17.991 57.9382 GPRESSURE: 9070000 -40.4667 28.486 49.7624 -8.24669 -135.098 -147.822 88.7476 15.7523 76.1866 PRESSAVG: 9070000 -18.9845 2.90338 21.2163 2.90343 -1.7733 6.15132 21.2163 6.15131 5.30567 GPRESSAVG: 9070000 -19.0803 2.77747 21.2569 3.01384 -1.66758 5.97987 21.8588 6.45481 5.2751 TIMING: 9070000 CPU: 23589.7, 0.00258087/step Wall: 23589.7, 0.00258087/step, 0.666725 hours remaining, 213.421875 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: 9070000 602.1303 1766.3648 1760.4381 100.3505 -212418.3948 18119.4724 0.0000 0.0000 34782.9588 -155286.6798 301.6559 -190069.6386 -155192.6041 299.3689 -62.2501 -33.1260 561855.0156 -5.1507 -5.1576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9070000 WRITING COORDINATES TO DCD FILE MD.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 88.356 4.15738 295.957 4.15656 59.8796 -37.5738 295.957 -37.5766 242.167 GPRESSURE: 9071000 141.371 27.5974 216.598 -47.9771 74.1841 -39.8953 286.212 -10.7129 277.352 PRESSAVG: 9071000 -0.870077 -5.37888 -0.472781 -5.37889 -10.1993 -13.9513 -0.472774 -13.9514 12.871 GPRESSAVG: 9071000 -0.660239 -5.22333 -0.522641 -5.09807 -10.3597 -14.2643 -0.805156 -13.6288 12.8541 TIMING: 9071000 CPU: 23592.3, 0.00263165/step Wall: 23592.3, 0.00263165/step, 0.679112 hours remaining, 213.421875 MB of memory in use. ENERGY: 9071000 572.2093 1783.1221 1729.8338 108.9600 -212202.4237 18400.9123 0.0000 0.0000 34607.7400 -154999.6462 300.1363 -189607.3862 -154905.6634 299.8122 130.1342 164.3025 561856.2549 0.6005 0.6114 PRESSURE: 9072000 -25.8045 192.797 -44.331 192.797 -257.862 -100.086 -44.3304 -100.086 -28.8603 GPRESSURE: 9072000 20.276 212.444 -80.7117 129.788 -264.85 -103.478 -122.943 -60.3579 29.2221 PRESSAVG: 9072000 20.0944 -18.7766 4.25069 -18.7766 -5.11653 8.6759 4.25065 8.67591 -10.2734 GPRESSAVG: 9072000 19.8646 -18.9228 4.27495 -19.3917 -4.90435 8.67591 4.67472 8.41295 -10.0904 TIMING: 9072000 CPU: 23594.9, 0.00257348/step Wall: 23594.9, 0.00257348/step, 0.663385 hours remaining, 213.421875 MB of memory in use. ENERGY: 9072000 603.6429 1785.4627 1743.8075 109.2080 -212146.1506 18167.8748 0.0000 0.0000 34769.5275 -154966.6273 301.5394 -189736.1548 -154878.5614 300.2923 -104.1754 -71.7841 563282.9546 1.5681 1.6233 LDB: ============= START OF LOAD BALANCING ============== 23598.9 LDB: ============== END OF LOAD BALANCING =============== 23598.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23598.9 LDB: ============= START OF LOAD BALANCING ============== 23599.2 LDB: Largest compute 5841 load 0.022712 is 19.0% of average load 0.119242 LDB: Average compute 0.001344 is 1.1% of average load 0.119242 LDB: TIME 23599.2 LOAD: AVG 0.119242 MAX 0.167028 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 23599.2 LOAD: AVG 0.119242 MAX 0.167028 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.504 MB LDB: TIME 23599.2 LOAD: AVG 0.119242 MAX 0.167028 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.504 MB LDB: ============== END OF LOAD BALANCING =============== 23599.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23599.2 PRESSURE: 9073000 -108.054 -47.1694 -27.1487 -47.1699 -223.437 -60.764 -27.1489 -60.7626 -118.187 GPRESSURE: 9073000 -90.4215 -40.6509 -9.05032 -61.7012 -193.092 -59.3879 -41.2947 -128.54 -61.6483 PRESSAVG: 9073000 53.6866 -3.69706 -10.0788 -3.69703 -10.8598 -20.8954 -10.0788 -20.8953 -25.6593 GPRESSAVG: 9073000 53.6163 -4.11052 -10.3946 -3.10304 -10.9959 -20.8379 -9.72732 -21.3358 -25.5219 TIMING: 9073000 CPU: 23597.5, 0.0025852/step Wall: 23597.5, 0.0025852/step, 0.665688 hours remaining, 212.578125 MB of memory in use. ENERGY: 9073000 604.3550 1743.2554 1724.2249 94.8852 -212267.9767 18353.5131 0.0000 0.0000 34551.4552 -155196.2879 299.6481 -189747.7431 -155098.7425 300.0107 -149.8926 -115.0538 563274.2195 5.7225 5.6995 PRESSURE: 9074000 2.39647 26.9055 -71.7514 26.9056 91.6843 -39.5035 -71.7506 -39.504 30.7307 GPRESSURE: 9074000 61.6711 11.3548 -1.56363 66.5741 109.491 -16.8352 -42.0405 -28.2001 38.5346 PRESSAVG: 9074000 26.8907 17.3108 13.618 17.3108 -19.4751 13.963 13.6179 13.963 -6.87395 GPRESSAVG: 9074000 26.8058 17.4907 13.7376 16.9527 -19.6563 13.9899 12.8809 13.9348 -6.63734 TIMING: 9074000 CPU: 23600, 0.00256367/step Wall: 23600, 0.00256367/step, 0.659433 hours remaining, 212.648438 MB of memory in use. ENERGY: 9074000 611.0511 1770.1996 1738.3732 95.9770 -212263.3052 18062.0868 0.0000 0.0000 34633.7475 -155351.8700 300.3618 -189985.6175 -155262.1138 299.6190 41.6038 69.8988 559386.2676 0.1806 0.1707 PRESSURE: 9075000 155.917 -64.06 170.625 -64.0598 -36.1583 -204.911 170.625 -204.911 -84.0381 GPRESSURE: 9075000 110.104 -23.6911 120.53 -68.3147 6.90478 -58.3694 117.662 -249.076 16.4451 PRESSAVG: 9075000 16.7792 4.5137 -4.02881 4.51369 -34.8488 20.753 -4.02878 20.753 8.7528 GPRESSAVG: 9075000 16.7731 4.48141 -4.49541 4.47623 -34.8228 20.4963 -3.81036 20.9906 8.73687 TIMING: 9075000 CPU: 23602.6, 0.0025692/step Wall: 23602.6, 0.0025692/step, 0.660141 hours remaining, 212.648438 MB of memory in use. ENERGY: 9075000 616.6277 1833.7769 1715.0433 93.8940 -211932.1289 18122.7165 0.0000 0.0000 34486.1454 -155063.9252 299.0817 -189550.0706 -154968.0570 300.2874 11.9068 44.4845 561274.6229 -3.1056 -3.1043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9075000 WRITING COORDINATES TO DCD FILE MD.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 -20.2608 -65.7932 -78.16 -65.7919 87.0543 26.339 -78.1621 26.3393 200.855 GPRESSURE: 9076000 14.996 -77.4248 -92.0676 -53.9316 134.118 64.0384 -41.0471 36.5845 222.105 PRESSAVG: 9076000 22.0402 32.296 -18.1287 32.296 -34.2664 31.1703 -18.1287 31.1702 15.2389 GPRESSAVG: 9076000 21.9611 32.7287 -17.6167 32.146 -34.1386 31.4294 -18.1987 31.3089 14.9928 TIMING: 9076000 CPU: 23606.2, 0.00359532/step Wall: 23606.2, 0.00359532/step, 0.9228 hours remaining, 212.773438 MB of memory in use. ENERGY: 9076000 565.1984 1831.2755 1729.0354 102.3819 -212170.4513 18383.4735 0.0000 0.0000 34621.7172 -154937.3693 300.2575 -189559.0866 -154843.7649 299.7733 89.2160 123.7394 562300.0366 1.0042 0.9385 LDB: ============= START OF LOAD BALANCING ============== 23610.2 LDB: ============== END OF LOAD BALANCING =============== 23610.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23610.2 LDB: ============= START OF LOAD BALANCING ============== 23610.5 LDB: Largest compute 5842 load 0.023029 is 19.3% of average load 0.119164 LDB: Average compute 0.001335 is 1.1% of average load 0.119164 LDB: TIME 23610.5 LOAD: AVG 0.119164 MAX 0.170888 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.336 MB LDB: TIME 23610.5 LOAD: AVG 0.119164 MAX 0.170888 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.336 MB LDB: TIME 23610.5 LOAD: AVG 0.119164 MAX 0.170888 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.336 MB LDB: ============== END OF LOAD BALANCING =============== 23610.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23610.5 PRESSURE: 9077000 -352.044 186.67 -13.6496 186.671 -386.524 2.30422 -13.6483 2.30476 -48.5703 GPRESSURE: 9077000 -305.83 66.0892 -74.1073 130.106 -322.18 35.8987 54.1208 17.5922 -50.2277 PRESSAVG: 9077000 -16.9524 -15.9687 18.4941 -15.9687 11.8241 -5.63295 18.4941 -5.63294 4.96772 GPRESSAVG: 9077000 -17.0935 -16.4988 18.0886 -15.6381 12.0028 -5.54542 18.5732 -5.51298 5.12862 TIMING: 9077000 CPU: 23608.8, 0.00258811/step Wall: 23608.8, 0.00258811/step, 0.663562 hours remaining, 211.554688 MB of memory in use. ENERGY: 9077000 591.8260 1735.3308 1748.7944 100.5199 -212188.7134 18041.5470 0.0000 0.0000 34527.5300 -155443.1652 299.4406 -189970.6952 -155351.0899 299.6142 -262.3793 -226.0791 563834.7033 -0.0535 0.0126 PRESSURE: 9078000 -231.905 -67.519 -131.772 -67.5194 224.669 44.5801 -131.772 44.5811 89.7306 GPRESSURE: 9078000 -177.77 -65.9616 -98.0121 -85.0226 279.239 -8.71979 -194.687 -18.5686 80.0575 PRESSAVG: 9078000 -22.36 -14.2735 3.34565 -14.2735 14.5478 -6.60421 3.34565 -6.60424 -0.857473 GPRESSAVG: 9078000 -22.4367 -13.9992 3.2935 -14.2374 14.7364 -6.42308 3.26389 -6.95627 -1.18919 TIMING: 9078000 CPU: 23611.4, 0.0025768/step Wall: 23611.4, 0.0025768/step, 0.659947 hours remaining, 211.554688 MB of memory in use. ENERGY: 9078000 629.5105 1802.0269 1744.4666 91.4697 -211971.3419 18282.9690 0.0000 0.0000 34462.5039 -154958.3953 298.8767 -189420.8992 -154871.5348 299.3964 27.4982 60.5088 562656.7133 -2.8899 -2.9632 PRESSURE: 9079000 -182.694 -122.245 97.1418 -122.245 81.7013 117.692 97.142 117.692 -18.6547 GPRESSURE: 9079000 -188.696 -159.284 66.7217 -9.36153 124.35 27.9206 5.01015 154.586 30.9866 PRESSAVG: 9079000 -12.7906 -5.59252 -7.64934 -5.59253 23.226 29.0638 -7.64934 29.0638 -6.62135 GPRESSAVG: 9079000 -12.73 -5.34633 -7.91287 -5.60946 23.1221 29.3263 -7.25161 29.2493 -6.53607 TIMING: 9079000 CPU: 23613.9, 0.00257577/step Wall: 23613.9, 0.00257577/step, 0.658968 hours remaining, 211.554688 MB of memory in use. ENERGY: 9079000 643.2900 1815.4967 1722.6984 97.5350 -212282.9674 18240.9470 0.0000 0.0000 34644.5906 -155118.4099 300.4559 -189763.0005 -155024.7322 300.0014 -39.8823 -11.1198 562795.8926 1.2714 1.2853 PRESSURE: 9080000 211.584 -77.3004 15.7092 -77.3006 125.853 96.029 15.7082 96.0298 39.2522 GPRESSURE: 9080000 250.063 -83.1965 -92.3601 -13.2035 145.631 98.601 59.4802 30.1325 76.6731 PRESSAVG: 9080000 -33.9952 9.13692 9.38205 9.13691 8.47505 9.25533 9.38201 9.25535 43.7248 GPRESSAVG: 9080000 -33.921 9.18701 9.52561 8.70348 8.55107 8.71005 9.42969 9.49229 43.6989 TIMING: 9080000 CPU: 23616.5, 0.00256606/step Wall: 23616.5, 0.00256606/step, 0.655771 hours remaining, 211.554688 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: 9080000 579.0046 1776.3586 1734.0582 107.0768 -211838.8449 18082.7288 0.0000 0.0000 34482.3148 -155077.3031 299.0485 -189559.6179 -154982.4696 300.2809 125.5632 157.4557 560566.4461 6.0682 6.1097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9080000 WRITING COORDINATES TO DCD FILE MD.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 ============== 23620.6 LDB: ============== END OF LOAD BALANCING =============== 23620.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23620.6 LDB: ============= START OF LOAD BALANCING ============== 23620.8 LDB: Largest compute 5841 load 0.024144 is 20.3% of average load 0.119151 LDB: Average compute 0.001339 is 1.1% of average load 0.119151 LDB: TIME 23620.8 LOAD: AVG 0.119151 MAX 0.168269 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 23620.8 LOAD: AVG 0.119151 MAX 0.168269 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: TIME 23620.8 LOAD: AVG 0.119151 MAX 0.168269 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: ============== END OF LOAD BALANCING =============== 23620.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23620.8 PRESSURE: 9081000 -158.717 90.8632 -4.5459 90.8639 116.127 -91.1521 -4.54656 -91.1531 92.0807 GPRESSURE: 9081000 -34.8945 -98.3719 74.1468 213.873 129.111 -80.651 -76.9861 -137.481 47.6843 PRESSAVG: 9081000 -9.92924 -8.59299 27.8843 -8.59302 12.4229 7.7453 27.8843 7.74526 -6.97977 GPRESSAVG: 9081000 -9.76294 -8.68033 27.9973 -8.39312 12.0434 7.92072 27.6381 7.93414 -6.88092 TIMING: 9081000 CPU: 23619.1, 0.0026073/step Wall: 23619.1, 0.0026073/step, 0.665585 hours remaining, 211.167969 MB of memory in use. ENERGY: 9081000 595.3325 1850.2099 1751.4796 95.0775 -212432.3605 18268.2997 0.0000 0.0000 34598.3493 -155273.6121 300.0548 -189871.9614 -155185.7005 299.7848 16.4970 47.3003 562221.4587 -1.4954 -1.5335 PRESSURE: 9082000 -5.69482 -41.5729 -122.677 -41.5742 -159.515 -204.926 -122.678 -204.926 -93.9527 GPRESSURE: 9082000 74.1334 47.7528 -162.578 -40.3639 -159.73 -300.14 21.5689 -153.4 -75.5566 PRESSAVG: 9082000 -2.75683 -18.0567 -25.3264 -18.0567 4.26867 -5.46438 -25.3264 -5.46439 9.95863 GPRESSAVG: 9082000 -2.94594 -18.3444 -25.1282 -17.973 4.56075 -5.66237 -25.4217 -5.25546 9.75056 TIMING: 9082000 CPU: 23621.7, 0.00256637/step Wall: 23621.7, 0.00256637/step, 0.654425 hours remaining, 211.167969 MB of memory in use. ENERGY: 9082000 615.6933 1792.5094 1736.6024 103.7040 -212117.7373 18086.2622 0.0000 0.0000 34449.3398 -155333.6262 298.7625 -189782.9660 -155240.8366 299.1637 -86.3877 -53.7176 561839.6743 3.8235 3.7885 PRESSURE: 9083000 -215.925 -159.069 16.3199 -159.069 -202.592 98.7429 16.3191 98.7427 -275.112 GPRESSURE: 9083000 -142.454 -177.838 59.361 -145.079 -213.413 34.1345 11.3719 75.6462 -237.518 PRESSAVG: 9083000 -2.73267 -1.76208 -17.5005 -1.76205 30.9078 -0.802238 -17.5004 -0.802242 -44.4701 GPRESSAVG: 9083000 -2.73052 -1.7522 -17.6196 -1.96148 30.5076 -0.882319 -17.5409 -1.16864 -44.2424 TIMING: 9083000 CPU: 23624.2, 0.00256356/step Wall: 23624.2, 0.00256356/step, 0.652995 hours remaining, 211.167969 MB of memory in use. ENERGY: 9083000 613.0241 1803.4924 1722.4633 91.4714 -211937.4254 18001.4646 0.0000 0.0000 34719.4496 -154986.0599 301.1051 -189705.5095 -154893.0758 300.0863 -231.2097 -197.7952 562317.6981 -5.4317 -5.4884 PRESSURE: 9084000 -182.643 24.8225 46.4524 24.8223 -23.4895 10.7379 46.4518 10.7369 -280.177 GPRESSURE: 9084000 -129.456 30.2349 3.5655 31.3548 26.9147 16.0506 153.653 -126.154 -284.029 PRESSAVG: 9084000 -12.0793 25.3442 6.37724 25.3442 -12.7439 -13.6359 6.37728 -13.6359 1.71064 GPRESSAVG: 9084000 -11.8996 25.3847 6.53022 25.233 -12.4647 -13.6961 6.40328 -13.3887 1.47492 TIMING: 9084000 CPU: 23626.8, 0.0025725/step Wall: 23626.8, 0.0025725/step, 0.654558 hours remaining, 211.167969 MB of memory in use. ENERGY: 9084000 637.2626 1793.7507 1751.9670 90.2584 -211876.5306 18093.7056 0.0000 0.0000 34585.7948 -154923.7915 299.9459 -189509.5864 -154834.4914 300.8194 -162.1032 -128.8570 564238.2631 -7.7042 -7.6298 LDB: ============= START OF LOAD BALANCING ============== 23630.8 LDB: ============== END OF LOAD BALANCING =============== 23630.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23630.8 LDB: ============= START OF LOAD BALANCING ============== 23631.1 LDB: Largest compute 5841 load 0.024172 is 20.3% of average load 0.119120 LDB: Average compute 0.001341 is 1.1% of average load 0.119120 LDB: TIME 23631.1 LOAD: AVG 0.11912 MAX 0.170341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.156 MB LDB: TIME 23631.1 LOAD: AVG 0.11912 MAX 0.170341 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.363 MB LDB: TIME 23631.1 LOAD: AVG 0.11912 MAX 0.170341 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23631.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23631.1 PRESSURE: 9085000 216.864 -11.2706 63.6837 -11.27 31.237 40.9696 63.684 40.9697 -84.5916 GPRESSURE: 9085000 194.424 -31.7591 68.9686 -40.5014 81.0654 40.6247 146.726 54.2273 -14.658 PRESSAVG: 9085000 -10.0427 -5.08077 26.2347 -5.08077 -13.4074 21.7026 26.2347 21.7026 14.4052 GPRESSAVG: 9085000 -10.1378 -4.75421 26.1968 -5.11462 -13.3829 21.8413 26.2911 21.2231 14.4487 TIMING: 9085000 CPU: 23629.4, 0.00259384/step Wall: 23629.4, 0.00259384/step, 0.659267 hours remaining, 211.734375 MB of memory in use. ENERGY: 9085000 611.4517 1757.4553 1763.0006 87.4967 -212487.7750 18238.3772 0.0000 0.0000 34651.1647 -155378.8288 300.5129 -190029.9935 -155282.4222 299.8335 54.5032 86.9437 560470.1797 -3.0150 -3.0240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9085000 WRITING VELOCITIES TO RESTART FILE AT STEP 9085000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9085000 WRITING COORDINATES TO RESTART FILE AT STEP 9085000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9086000 150.839 79.5469 -5.31298 79.5467 -174.363 39.7245 -5.31139 39.7249 224.621 GPRESSURE: 9086000 186.932 137.413 5.60227 -10.5651 -146.938 -18.9658 -31.5994 -7.85421 261.487 PRESSAVG: 9086000 -51.0386 1.33668 1.88777 1.33669 45.0477 -14.2905 1.88775 -14.2906 19.306 GPRESSAVG: 9086000 -51.0602 1.16914 1.4971 1.26301 44.6738 -13.9039 2.28327 -14.5503 19.4139 TIMING: 9086000 CPU: 23632, 0.00264259/step Wall: 23632, 0.00264259/step, 0.670923 hours remaining, 212.003906 MB of memory in use. ENERGY: 9086000 596.6661 1760.1114 1760.2398 95.7260 -212653.8017 18503.9329 0.0000 0.0000 34679.4498 -155257.6757 300.7582 -189937.1255 -155161.5310 299.5350 67.0320 100.4934 562219.2673 4.4384 4.3425 PRESSURE: 9087000 -149.632 -89.2011 -188.106 -89.2027 -12.0942 18.3222 -188.105 18.3218 -18.598 GPRESSURE: 9087000 -57.2011 -30.1531 -168.337 -95.7566 -13.7187 22.3802 -173.155 -5.60633 -19.2671 PRESSAVG: 9087000 -13.7756 -10.8768 -8.42614 -10.8768 -13.6595 -5.35575 -8.42615 -5.35577 24.8327 GPRESSAVG: 9087000 -13.8334 -10.3824 -8.26023 -10.783 -13.4494 -5.49374 -8.46064 -4.86522 24.7367 TIMING: 9087000 CPU: 23634.6, 0.002573/step Wall: 23634.6, 0.002573/step, 0.65254 hours remaining, 212.003906 MB of memory in use. ENERGY: 9087000 587.5778 1770.3999 1741.3414 99.0123 -212334.8326 18235.8368 0.0000 0.0000 34533.7746 -155366.8898 299.4948 -189900.6644 -155270.2172 298.8912 -60.1082 -30.0623 563375.2151 -0.8674 -0.8487 PRESSURE: 9088000 -258.258 29.1178 15.3237 29.119 105.165 -24.1186 15.3229 -24.1188 -201.516 GPRESSURE: 9088000 -203.736 92.6439 51.0057 74.2564 113.028 -13.3304 -38.661 -54.514 -165.727 PRESSAVG: 9088000 -24.7855 -6.85744 7.67613 -6.85745 6.89936 38.8918 7.67611 38.8918 35.7728 GPRESSAVG: 9088000 -24.6838 -7.22428 8.13968 -6.81062 6.62831 39.0879 7.15327 38.6402 35.8218 TIMING: 9088000 CPU: 23637.2, 0.002583/step Wall: 23637.2, 0.002583/step, 0.654361 hours remaining, 212.003906 MB of memory in use. ENERGY: 9088000 621.6377 1745.7963 1718.7341 99.1391 -212012.7784 18055.5659 0.0000 0.0000 34550.0069 -155221.8984 299.6356 -189771.9053 -155128.2754 299.8312 -118.2033 -85.4784 561854.8577 5.9622 5.9221 LDB: ============= START OF LOAD BALANCING ============== 23641.2 LDB: ============== END OF LOAD BALANCING =============== 23641.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23641.2 LDB: ============= START OF LOAD BALANCING ============== 23641.5 LDB: Largest compute 5841 load 0.024695 is 20.7% of average load 0.119122 LDB: Average compute 0.001340 is 1.1% of average load 0.119122 LDB: TIME 23641.5 LOAD: AVG 0.119122 MAX 0.168718 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.727 MB LDB: TIME 23641.5 LOAD: AVG 0.119122 MAX 0.168718 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.926 MB LDB: TIME 23641.5 LOAD: AVG 0.119122 MAX 0.168718 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.926 MB LDB: ============== END OF LOAD BALANCING =============== 23641.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23641.5 PRESSURE: 9089000 -277.178 22.2891 -101.138 22.2894 122.025 -76.9289 -101.138 -76.9288 -141.836 GPRESSURE: 9089000 -225.326 56.05 -115.241 13.9465 124.795 -32.8167 -92.5512 -39.991 -93.4256 PRESSAVG: 9089000 -12.3404 19.8181 -13.3307 19.8181 41.2878 29.4541 -13.3307 29.4541 -20.8012 GPRESSAVG: 9089000 -12.2049 19.476 -13.7365 20.0519 41.5761 29.5222 -12.8935 29.2448 -20.8762 TIMING: 9089000 CPU: 23639.8, 0.00259027/step Wall: 23639.8, 0.00259027/step, 0.655482 hours remaining, 211.476562 MB of memory in use. ENERGY: 9089000 577.2207 1747.5190 1723.8533 99.0417 -211787.9145 18138.7617 0.0000 0.0000 34460.8974 -155040.6206 298.8628 -189501.5180 -154955.3975 299.5679 -98.9964 -64.6521 563734.8912 2.7154 2.8317 PRESSURE: 9090000 157.321 -90.4514 -121.44 -90.451 -293.459 -98.4766 -121.44 -98.4762 72.338 GPRESSURE: 9090000 193.185 -74.005 0.792931 -137.533 -267.025 -105.555 -228.719 -52.5221 106.743 PRESSAVG: 9090000 -2.28086 -1.11972 -10.2585 -1.11973 2.31924 12.1981 -10.2585 12.1981 12.8241 GPRESSAVG: 9090000 -2.66885 -0.95531 -10.0662 -1.499 2.06314 11.9226 -10.7156 12.9219 13.4043 TIMING: 9090000 CPU: 23642.4, 0.00258429/step Wall: 23642.4, 0.00258429/step, 0.653252 hours remaining, 211.679688 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: 9090000 594.3374 1808.4238 1727.7989 101.2626 -211943.1694 18068.0387 0.0000 0.0000 34537.9879 -155105.3201 299.5313 -189643.3081 -155010.0379 299.3160 -21.2666 10.9678 561632.7480 4.2875 4.2662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9090000 WRITING COORDINATES TO DCD FILE MD.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 112.578 -161.069 -243.331 -161.069 66.2502 187.204 -243.332 187.202 -77.4011 GPRESSURE: 9091000 134.346 -224.249 -189.652 -148.596 73.1095 200.649 -167.349 169.412 8.86804 PRESSAVG: 9091000 -10.4078 -17.3583 -4.45526 -17.3584 0.384576 16.7719 -4.45531 16.7719 9.46826 GPRESSAVG: 9091000 -10.4292 -17.307 -4.70348 -17.2289 0.629397 17.074 -3.98216 16.1342 9.48228 TIMING: 9091000 CPU: 23645, 0.00261079/step Wall: 23645, 0.00261079/step, 0.659223 hours remaining, 211.679688 MB of memory in use. ENERGY: 9091000 585.2994 1758.8941 1734.0806 85.3764 -212270.2490 18371.4191 0.0000 0.0000 34474.8566 -155260.3227 298.9838 -189735.1793 -155170.6617 298.8166 33.8089 72.1079 562839.1293 -0.1850 -0.1058 PRESSURE: 9092000 122.457 -131.25 -6.57506 -131.25 -76.7886 9.05884 -6.57551 9.05928 -211.733 GPRESSURE: 9092000 103.214 -129.358 -45.7912 -89.1848 -43.9555 -47.611 74.8792 18.5386 -129.155 PRESSAVG: 9092000 11.4957 -32.7448 12.4955 -32.7449 0.262898 -4.91351 12.4955 -4.91347 -11.0729 GPRESSAVG: 9092000 11.6524 -32.9191 12.7474 -32.9863 0.438267 -4.67085 12.3144 -4.84927 -11.6253 TIMING: 9092000 CPU: 23647.6, 0.00257926/step Wall: 23647.6, 0.00257926/step, 0.650545 hours remaining, 211.679688 MB of memory in use. ENERGY: 9092000 603.7274 1866.1139 1742.8592 107.5736 -211984.1593 18130.4139 0.0000 0.0000 34551.9386 -154981.5327 299.6523 -189533.4713 -154896.2317 299.0533 -55.3549 -23.2988 562294.4439 0.2286 0.1551 LDB: ============= START OF LOAD BALANCING ============== 23651.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23651.6 LDB: =============== DONE WITH MIGRATION ================ 23651.6 LDB: ============= START OF LOAD BALANCING ============== 23651.9 LDB: Largest compute 5842 load 0.024090 is 20.2% of average load 0.119181 LDB: Average compute 0.001344 is 1.1% of average load 0.119181 LDB: TIME 23651.9 LOAD: AVG 0.119181 MAX 0.1714 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.758 MB LDB: TIME 23651.9 LOAD: AVG 0.119181 MAX 0.1714 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.758 MB LDB: TIME 23651.9 LOAD: AVG 0.119181 MAX 0.1714 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.758 MB LDB: ============== END OF LOAD BALANCING =============== 23651.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23651.9 PRESSURE: 9093000 -13.8836 -21.4067 98.0412 -21.4069 266.75 153.338 98.0411 153.337 11.278 GPRESSURE: 9093000 63.7619 8.1125 56.1329 -18.3848 240.437 106.435 143.385 178.695 53.2274 PRESSAVG: 9093000 -0.565161 -37.2519 5.49225 -37.2519 -6.25346 -6.35097 5.49221 -6.35099 12.0212 GPRESSAVG: 9093000 -0.971404 -36.9481 5.18558 -37.369 -6.22686 -6.45047 5.68063 -6.24805 12.4169 TIMING: 9093000 CPU: 23650.2, 0.0025889/step Wall: 23650.2, 0.0025889/step, 0.652258 hours remaining, 212.046875 MB of memory in use. ENERGY: 9093000 616.1575 1796.3398 1730.5982 97.7508 -212344.5911 18473.6380 0.0000 0.0000 34677.6582 -154952.4486 300.7426 -189630.1068 -154854.3463 300.2218 88.0480 119.1421 563200.6785 1.7342 1.7395 PRESSURE: 9094000 -26.3985 57.8829 161.08 57.8822 -237.258 230.163 161.079 230.165 -190.108 GPRESSURE: 9094000 -26.302 48.6356 162.098 111.544 -188.047 187.573 167.097 210.562 -141.069 PRESSAVG: 9094000 16.5598 11.4723 -6.53587 11.4723 -35.4635 24.3843 -6.53591 24.3843 18.4723 GPRESSAVG: 9094000 16.7585 10.955 -6.37246 11.8611 -35.255 24.5674 -6.72422 24.2735 18.0612 TIMING: 9094000 CPU: 23652.7, 0.00258321/step Wall: 23652.7, 0.00258321/step, 0.650107 hours remaining, 212.246094 MB of memory in use. ENERGY: 9094000 603.8091 1853.9841 1726.8539 99.3971 -211845.3532 18038.1061 0.0000 0.0000 34669.7746 -154853.4282 300.6743 -189523.2029 -154761.2754 300.4472 -151.2546 -118.4729 562424.8150 -0.1438 -0.1451 PRESSURE: 9095000 -240.625 -39.3623 5.89863 -39.3622 -95.5971 71.6847 5.89782 71.6848 -81.7755 GPRESSURE: 9095000 -180.444 -69.3981 16.6049 -19.9311 -77.4774 53.4234 36.9616 120.003 -55.7943 PRESSAVG: 9095000 2.81704 6.20413 10.2013 6.20418 -10.6951 20.7945 10.2013 20.7945 4.84437 GPRESSAVG: 9095000 2.70109 6.21063 10.3591 6.46241 -11.1558 20.7223 10.4431 20.4609 5.12199 TIMING: 9095000 CPU: 23655.3, 0.00258029/step Wall: 23655.3, 0.00258029/step, 0.648657 hours remaining, 212.246094 MB of memory in use. ENERGY: 9095000 585.4404 1790.3442 1734.0102 95.1915 -211573.0183 17826.5531 0.0000 0.0000 34733.2796 -154808.1992 301.2250 -189541.4788 -154714.5254 300.6562 -139.3325 -104.5719 563512.6847 -1.0112 -1.1109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9095000 WRITING COORDINATES TO DCD FILE MD.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: 9096000 182.384 -115.434 15.2836 -115.434 260.053 -20.3366 15.2838 -20.3368 -187.878 GPRESSURE: 9096000 175.776 -66.4211 36.3719 -206.996 286.074 -21.8306 21.6546 -20.3038 -123.332 PRESSAVG: 9096000 -44.3301 22.604 -46.6065 22.6039 32.1453 23.4424 -46.6065 23.4424 21.4156 GPRESSAVG: 9096000 -44.4799 23.1676 -46.8464 22.0087 32.556 22.9398 -46.9773 23.6915 21.2643 TIMING: 9096000 CPU: 23657.9, 0.00260546/step Wall: 23657.9, 0.00260546/step, 0.654261 hours remaining, 212.246094 MB of memory in use. ENERGY: 9096000 598.2967 1827.3456 1722.6589 102.2870 -212213.8155 18366.5222 0.0000 0.0000 34611.8247 -154984.8804 300.1717 -189596.7050 -154890.3857 300.9912 84.8529 112.8393 563795.9571 3.0769 3.1135 LDB: ============= START OF LOAD BALANCING ============== 23662 LDB: ============== END OF LOAD BALANCING =============== 23662 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23662 LDB: ============= START OF LOAD BALANCING ============== 23662.2 LDB: Largest compute 5842 load 0.024359 is 20.4% of average load 0.119173 LDB: Average compute 0.001335 is 1.1% of average load 0.119173 LDB: TIME 23662.2 LOAD: AVG 0.119173 MAX 0.16991 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.379 MB LDB: TIME 23662.2 LOAD: AVG 0.119173 MAX 0.16991 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.379 MB LDB: TIME 23662.2 LOAD: AVG 0.119173 MAX 0.16991 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.379 MB LDB: ============== END OF LOAD BALANCING =============== 23662.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23662.2 PRESSURE: 9097000 -221.524 -52.1288 -22.1791 -52.1287 -32.6356 53.518 -22.1789 53.5175 -138.169 GPRESSURE: 9097000 -182.584 30.762 -58.1611 -138.254 -22.2255 15.7528 -68.7828 123.822 -99.8183 PRESSAVG: 9097000 -36.7932 25.1491 -23.0742 25.1491 14.1596 27.0002 -23.0742 27.0002 21.402 GPRESSAVG: 9097000 -36.7907 25.2373 -22.6648 25.365 14.1274 27.5729 -23.0351 26.5707 21.3324 TIMING: 9097000 CPU: 23660.5, 0.00258408/step Wall: 23660.5, 0.00258408/step, 0.648173 hours remaining, 212.066406 MB of memory in use. ENERGY: 9097000 623.6967 1796.2179 1706.2642 101.7974 -212187.7516 18146.1263 0.0000 0.0000 34420.3758 -155393.2733 298.5113 -189813.6491 -155300.0063 299.4658 -130.7763 -101.5426 560686.0341 -0.4105 -0.4436 PRESSURE: 9098000 -289.928 47.571 141.39 47.5719 -4.00257 -37.975 141.39 -37.9753 -160.247 GPRESSURE: 9098000 -228.511 69.6841 131.667 67.8272 15.1945 -92.1652 135.343 5.25457 -137.532 PRESSAVG: 9098000 -15.2648 23.6152 0.376444 23.6152 3.60138 9.79622 0.376487 9.79622 16.0829 GPRESSAVG: 9098000 -15.4226 22.8604 0.189973 23.854 3.54659 9.44722 0.0946215 9.80425 16.4215 TIMING: 9098000 CPU: 23663.1, 0.00257517/step Wall: 23663.1, 0.00257517/step, 0.645224 hours remaining, 212.066406 MB of memory in use. ENERGY: 9098000 562.5084 1776.0444 1725.1137 109.1625 -211862.4803 17919.4254 0.0000 0.0000 34444.9685 -155325.2575 298.7246 -189770.2260 -155216.5285 299.8803 -151.3925 -116.9495 562739.2225 1.4732 1.5151 PRESSURE: 9099000 -305.308 48.0583 -7.35709 48.0575 80.7935 6.74198 -7.35783 6.74217 137.86 GPRESSURE: 9099000 -283.801 30.2816 -47.0342 111.599 74.7543 -20.9066 48.8036 48.6845 206.551 PRESSAVG: 9099000 -4.21579 22.4833 28.9325 22.4834 25.5136 -3.07427 28.9325 -3.07425 -17.636 GPRESSAVG: 9099000 -3.99346 21.9188 29.1682 22.6116 25.5055 -2.85953 28.9023 -3.05109 -17.9752 TIMING: 9099000 CPU: 23665.7, 0.00257837/step Wall: 23665.7, 0.00257837/step, 0.645308 hours remaining, 212.066406 MB of memory in use. ENERGY: 9099000 628.0716 1768.0412 1735.7631 101.2260 -212647.2719 18319.1885 0.0000 0.0000 34796.4123 -155298.5692 301.7725 -190094.9815 -155204.5794 299.4121 -28.8848 -0.8319 561970.5737 1.2206 1.1790 WRITING VELOCITIES TO RESTART FILE AT STEP 9100000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9100000 WRITING COORDINATES TO RESTART FILE AT STEP 9100000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9100000 33.681 105.59 -11.8884 105.591 1.64162 12.0684 -11.8883 12.0697 -264.057 GPRESSURE: 9100000 -1.61704 175.2 -25.0822 93.23 103.899 -66.0823 -40.8563 156.019 -231.39 PRESSAVG: 9100000 3.60211 16.9372 22.1582 16.9372 -0.0352325 5.82934 22.1582 5.82926 -12.6413 GPRESSAVG: 9100000 3.27941 17.6235 21.7197 16.8318 0.180481 5.49167 22.1645 5.97419 -12.5325 TIMING: 9100000 CPU: 23668.3, 0.00266382/step Wall: 23668.3, 0.00266382/step, 0.665954 hours remaining, 212.066406 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: 9100000 565.0549 1732.0172 1728.1327 100.3469 -212352.8420 18242.8494 0.0000 0.0000 34460.5775 -155523.8633 298.8600 -189984.4408 -155426.2947 298.9238 -76.2447 -43.0362 562909.2495 -3.0248 -3.0242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9100000 LDB: ============= START OF LOAD BALANCING ============== 23672.4 LDB: ============== END OF LOAD BALANCING =============== 23672.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23672.4 LDB: ============= START OF LOAD BALANCING ============== 23672.6 LDB: Largest compute 5842 load 0.024407 is 20.5% of average load 0.119140 LDB: Average compute 0.001334 is 1.1% of average load 0.119140 LDB: TIME 23672.6 LOAD: AVG 0.11914 MAX 0.170091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.324 MB LDB: TIME 23672.6 LOAD: AVG 0.11914 MAX 0.170091 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: TIME 23672.6 LOAD: AVG 0.11914 MAX 0.170091 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: ============== END OF LOAD BALANCING =============== 23672.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23672.6 PRESSURE: 9101000 74.965 -71.0079 43.3635 -71.009 -143.543 50.8305 43.364 50.8313 116.428 GPRESSURE: 9101000 124.61 19.8084 10.8876 -111.763 -94.8979 17.9476 -5.33666 31.6955 126.542 PRESSAVG: 9101000 -16.361 17.524 -0.562397 17.5241 -5.46097 14.4893 -0.562393 14.4894 19.5858 GPRESSAVG: 9101000 -16.3731 17.3519 -0.496382 17.6853 -5.52024 14.8252 -0.584878 14.3286 19.8846 TIMING: 9101000 CPU: 23670.9, 0.0025962/step Wall: 23670.9, 0.0025962/step, 0.648328 hours remaining, 212.058594 MB of memory in use. ENERGY: 9101000 586.4777 1869.7194 1728.0251 104.8160 -212392.6852 18196.4430 0.0000 0.0000 34593.9344 -155313.2697 300.0165 -189907.2041 -155227.4377 299.3700 15.9501 52.0846 560525.8341 -0.7454 -0.6696 PRESSURE: 9102000 -82.1517 -41.3255 55.2495 -41.3252 -140.215 20.7886 55.2496 20.7875 -172.623 GPRESSURE: 9102000 -29.1161 -40.1192 99.6912 -30.5624 -157.17 5.23521 64.1207 -41.9156 -111.81 PRESSAVG: 9102000 24.556 -26.6908 -13.8709 -26.6908 -29.5235 -4.03447 -13.8709 -4.03449 12.0345 GPRESSAVG: 9102000 24.5988 -26.7268 -13.8692 -26.4951 -29.4458 -3.76761 -14.0859 -4.34009 11.92 TIMING: 9102000 CPU: 23673.5, 0.00258151/step Wall: 23673.5, 0.00258151/step, 0.643942 hours remaining, 212.128906 MB of memory in use. ENERGY: 9102000 614.6679 1851.3021 1733.0141 100.2422 -212310.3899 18084.2638 0.0000 0.0000 34789.7840 -155137.1158 301.7150 -189926.8998 -155043.0427 300.5140 -131.6631 -99.3653 561069.9633 2.3557 2.3577 PRESSURE: 9103000 -185.262 -136.72 -195.862 -136.721 -91.4738 -119.331 -195.863 -119.332 125.982 GPRESSURE: 9103000 -125.883 -127.304 -139.784 -78.3956 -87.8844 -65.1283 -213.376 -119.961 174.343 PRESSAVG: 9103000 13.4187 12.6676 -6.64566 12.6675 1.2055 36.432 -6.64567 36.4321 -7.29962 GPRESSAVG: 9103000 13.3131 12.302 -6.57259 12.7724 1.20411 36.1657 -6.39822 36.212 -7.30473 TIMING: 9103000 CPU: 23676.1, 0.00257667/step Wall: 23676.1, 0.00257667/step, 0.642021 hours remaining, 212.128906 MB of memory in use. ENERGY: 9103000 620.5087 1752.9373 1744.9431 101.7681 -212161.1459 18109.0742 0.0000 0.0000 34733.0054 -155098.9091 301.2226 -189831.9144 -155002.2047 300.5659 -50.2512 -13.1412 560724.8299 2.4415 2.4042 PRESSURE: 9104000 -131.958 -94.6586 58.1166 -94.6583 -8.51459 16.2959 58.1164 16.2971 65.9441 GPRESSURE: 9104000 -96.683 -152.353 2.97868 -30.0138 61.1269 55.3176 135.364 7.96339 61.8516 PRESSAVG: 9104000 5.37275 -0.431161 32.0234 -0.431137 -17.6374 5.94865 32.0234 5.94865 23.3595 GPRESSAVG: 9104000 5.51973 -0.0438224 32.2229 -0.7771 -17.8718 5.91588 31.8511 6.23971 23.2393 TIMING: 9104000 CPU: 23678.7, 0.00258357/step Wall: 23678.7, 0.00258357/step, 0.643021 hours remaining, 212.128906 MB of memory in use. ENERGY: 9104000 615.2679 1869.9166 1727.8628 101.0629 -212285.6118 18167.5408 0.0000 0.0000 34559.9503 -155244.0106 299.7218 -189803.9609 -155146.5553 300.0012 -24.8430 8.7652 561569.4823 3.6983 3.6291 LDB: ============= START OF LOAD BALANCING ============== 23682.7 LDB: ============== END OF LOAD BALANCING =============== 23682.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23682.7 LDB: ============= START OF LOAD BALANCING ============== 23683 LDB: Largest compute 5842 load 0.025221 is 21.2% of average load 0.119196 LDB: Average compute 0.001342 is 1.1% of average load 0.119196 LDB: TIME 23683 LOAD: AVG 0.119196 MAX 0.169921 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.871 MB LDB: TIME 23683 LOAD: AVG 0.119196 MAX 0.169921 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: TIME 23683 LOAD: AVG 0.119196 MAX 0.169921 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: ============== END OF LOAD BALANCING =============== 23683 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23683 WRITING COORDINATES TO DCD FILE MD.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: 9105000 143.33 34.1432 96.2432 34.1416 -111.519 129.525 96.2434 129.524 -11.2246 GPRESSURE: 9105000 185.977 -12.3971 65.436 21.754 -125.176 41.2289 139.223 161.13 49.9197 PRESSAVG: 9105000 16.3899 -6.0631 26.1794 -6.06306 -32.2649 2.06326 26.1794 2.06322 15.2626 GPRESSAVG: 9105000 16.3822 -6.28758 26.1355 -5.46833 -32.1653 1.53296 26.5378 2.50222 15.1482 TIMING: 9105000 CPU: 23681.3, 0.00262847/step Wall: 23681.3, 0.00262847/step, 0.653466 hours remaining, 211.691406 MB of memory in use. ENERGY: 9105000 592.7202 1760.1281 1766.5376 106.0711 -212226.5692 18227.1239 0.0000 0.0000 34448.5568 -155325.4314 298.7557 -189773.9882 -155230.5187 299.7276 6.8624 36.9070 562088.3589 -0.2041 -0.2116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9105000 PRESSURE: 9106000 -103.864 53.3073 -144.154 53.307 96.5618 2.29831 -144.154 2.29861 22.7817 GPRESSURE: 9106000 -48.4709 8.29691 -212.077 15.5729 104.971 -13.9696 -127.329 40.3755 57.3433 PRESSAVG: 9106000 32.1664 -1.66099 -1.05205 -1.66107 -42.0429 -1.61403 -1.05205 -1.61402 8.3937 GPRESSAVG: 9106000 32.2739 -1.7158 -0.955515 -1.98667 -42.1541 -1.54985 -1.07329 -1.85046 8.53845 TIMING: 9106000 CPU: 23683.9, 0.0025724/step Wall: 23683.9, 0.0025724/step, 0.638813 hours remaining, 211.691406 MB of memory in use. ENERGY: 9106000 615.3593 1821.1630 1733.2721 108.2680 -212250.6997 18208.0758 0.0000 0.0000 34576.7715 -155187.7899 299.8677 -189764.5614 -155092.4488 299.5978 5.1598 37.9477 561675.2417 -0.4943 -0.4473 PRESSURE: 9107000 -4.60139 -15.7557 -131.642 -15.7561 -109.722 108.933 -131.642 108.933 -64.2804 GPRESSURE: 9107000 35.6435 49.985 -128.849 -64.1662 -70.5877 4.50859 -182.554 213.106 -48.1718 PRESSAVG: 9107000 -14.6954 -6.68723 -32.8813 -6.68719 28.4545 8.09066 -32.8814 8.09069 19.2837 GPRESSAVG: 9107000 -14.3426 -6.33849 -33.031 -6.81241 28.322 8.84647 -33.3605 8.05964 19.226 TIMING: 9107000 CPU: 23686.4, 0.00256863/step Wall: 23686.4, 0.00256863/step, 0.637163 hours remaining, 211.691406 MB of memory in use. ENERGY: 9107000 584.6615 1772.1449 1756.4860 110.0322 -212201.9713 18235.5692 0.0000 0.0000 34466.4394 -155276.6381 298.9108 -189743.0775 -155182.7827 299.7226 -59.5347 -27.7053 562605.8234 11.0143 11.0685 PRESSURE: 9108000 -53.6847 29.1369 -157.663 29.1369 -306.301 180.243 -157.663 180.242 11.676 GPRESSURE: 9108000 -64.3072 42.8814 -168.114 33.0333 -284.785 192.871 -70.4089 148.615 101.719 PRESSAVG: 9108000 25.1643 7.57146 -5.24839 7.57145 15.8097 3.41263 -5.2484 3.41268 -22.4413 GPRESSAVG: 9108000 24.8377 7.3235 -5.79971 7.54287 15.9896 3.38478 -4.38293 3.40968 -22.4367 TIMING: 9108000 CPU: 23689, 0.00257503/step Wall: 23689, 0.00257503/step, 0.638034 hours remaining, 211.691406 MB of memory in use. ENERGY: 9108000 603.4330 1735.3153 1756.6303 108.7270 -212299.9927 18191.5628 0.0000 0.0000 34593.7807 -155310.5436 300.0152 -189904.3243 -155222.2417 299.3616 -116.1034 -82.4576 561808.9782 6.1776 6.1302 LDB: ============= START OF LOAD BALANCING ============== 23693 LDB: ============== END OF LOAD BALANCING =============== 23693 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23693 LDB: ============= START OF LOAD BALANCING ============== 23693.3 LDB: Largest compute 5841 load 0.025058 is 21.0% of average load 0.119251 LDB: Average compute 0.001342 is 1.1% of average load 0.119251 LDB: TIME 23693.3 LOAD: AVG 0.119251 MAX 0.16924 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 23693.3 LOAD: AVG 0.119251 MAX 0.16924 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.012 MB LDB: TIME 23693.3 LOAD: AVG 0.119251 MAX 0.16924 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.012 MB LDB: ============== END OF LOAD BALANCING =============== 23693.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23693.3 PRESSURE: 9109000 -272.912 -57.7543 -23.1957 -57.7548 -139.679 35.6307 -23.1956 35.6284 2.18041 GPRESSURE: 9109000 -247.417 31.7712 -107.257 -118.396 -60.5867 -24.7335 26.8945 40.2739 -27.1255 PRESSAVG: 9109000 -2.69009 -1.48285 6.89548 -1.48285 -3.29443 3.86512 6.89552 3.86511 0.349185 GPRESSAVG: 9109000 -2.94195 -1.22796 7.48323 -1.4627 -3.37064 3.05479 6.2892 4.44297 0.513518 TIMING: 9109000 CPU: 23691.6, 0.00258677/step Wall: 23691.6, 0.00258677/step, 0.640225 hours remaining, 212.328125 MB of memory in use. ENERGY: 9109000 614.8770 1789.0043 1729.1492 96.7068 -211957.2199 18014.4471 0.0000 0.0000 34576.3993 -155136.6362 299.8645 -189713.0355 -155042.2005 299.3714 -136.8035 -111.7097 563169.7639 -1.8784 -1.9330 PRESSURE: 9110000 -188.25 80.3543 4.40442 80.3541 -118.459 -19.75 4.40385 -19.7498 16.4609 GPRESSURE: 9110000 -110.5 49.6141 -72.6835 55.155 -126.704 -107.912 71.0316 138.195 47.6601 PRESSAVG: 9110000 17.4735 -19.7671 14.6865 -19.767 -2.62499 -8.77453 14.6865 -8.77458 -14.5974 GPRESSAVG: 9110000 17.6735 -20.0729 14.5564 -19.5892 -2.72028 -8.30538 14.7449 -9.27254 -14.4777 TIMING: 9110000 CPU: 23694.2, 0.00257356/step Wall: 23694.2, 0.00257356/step, 0.636241 hours remaining, 212.328125 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: 9110000 615.4521 1769.8538 1732.3737 96.3525 -212627.6969 18140.0529 0.0000 0.0000 34485.6550 -155787.9569 299.0775 -190273.6119 -155691.1222 298.6741 -96.7493 -63.1813 561855.6102 0.0837 0.1585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9110000 WRITING COORDINATES TO DCD FILE MD.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: 9111000 4.3646 -91.7831 47.4011 -91.7835 407.104 -169.894 47.4006 -169.894 139.274 GPRESSURE: 9111000 50.4463 -137.826 111.119 -50.7025 446.72 -150.116 15.2814 -151.417 157.562 PRESSAVG: 9111000 5.85221 18.1655 20.257 18.1655 -8.38473 -16.991 20.257 -16.9909 7.90546 GPRESSAVG: 9111000 5.75237 18.6091 20.2223 17.7266 -8.12941 -17.3847 20.5313 -16.9203 7.81304 TIMING: 9111000 CPU: 23696.7, 0.00258218/step Wall: 23696.7, 0.00258218/step, 0.637655 hours remaining, 212.328125 MB of memory in use. ENERGY: 9111000 607.9602 1828.4412 1725.9039 100.7672 -212920.3935 18578.4685 0.0000 0.0000 34358.3015 -155720.5510 297.9730 -190078.8525 -155624.5751 298.7665 183.5808 218.2429 560533.0720 1.7910 1.8120 PRESSURE: 9112000 -260.072 -229.689 48.2117 -229.69 -182.479 -22.6963 48.2122 -22.695 -4.98312 GPRESSURE: 9112000 -223.572 -158.346 7.05412 -232.582 -155.102 -91.8561 7.70233 20.8511 16.4772 PRESSAVG: 9112000 -16.2357 2.23686 5.82509 2.23687 30.0455 10.9657 5.82509 10.9657 -3.29451 GPRESSAVG: 9112000 -16.6624 2.04651 5.56392 2.30189 30.3449 11.5691 5.73424 10.4556 -3.11797 TIMING: 9112000 CPU: 23699.3, 0.00257962/step Wall: 23699.3, 0.00257962/step, 0.636306 hours remaining, 212.328125 MB of memory in use. ENERGY: 9112000 588.8714 1739.1728 1727.7358 101.1483 -212164.7949 18024.0717 0.0000 0.0000 34684.8940 -155298.9010 300.8054 -189983.7950 -155206.5195 299.0139 -149.1780 -120.7324 562662.1203 3.5051 3.5215 LDB: ============= START OF LOAD BALANCING ============== 23703.4 LDB: ============== END OF LOAD BALANCING =============== 23703.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23703.4 LDB: ============= START OF LOAD BALANCING ============== 23703.6 LDB: Largest compute 5842 load 0.024254 is 20.3% of average load 0.119184 LDB: Average compute 0.001345 is 1.1% of average load 0.119184 LDB: TIME 23703.6 LOAD: AVG 0.119184 MAX 0.168747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 23703.6 LOAD: AVG 0.119184 MAX 0.168747 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: TIME 23703.6 LOAD: AVG 0.119184 MAX 0.168747 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: ============== END OF LOAD BALANCING =============== 23703.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23703.6 PRESSURE: 9113000 -24.8015 -85.0636 98.3848 -85.0627 -32.0943 -73.3203 98.3845 -73.3203 -125.749 GPRESSURE: 9113000 1.86676 -112.511 66.4481 -83.4633 19.8422 -55.3365 80.5503 44.9749 -114.02 PRESSAVG: 9113000 -4.28306 -2.54673 1.77325 -2.54679 12.0784 -22.9322 1.77326 -22.9322 -8.66814 GPRESSAVG: 9113000 -3.63839 -2.74783 1.73668 -2.23764 12.0937 -23.3044 1.70841 -22.9102 -9.2506 TIMING: 9113000 CPU: 23701.9, 0.00259082/step Wall: 23701.9, 0.00259082/step, 0.63835 hours remaining, 210.644531 MB of memory in use. ENERGY: 9113000 658.9094 1776.5441 1731.6730 95.4618 -212443.8229 18260.7051 0.0000 0.0000 34573.9954 -155346.5341 299.8436 -189920.5295 -155250.9453 299.2249 -60.8814 -30.7702 562400.2823 -0.2909 -0.2651 PRESSURE: 9114000 -124.125 48.6105 -41.9302 48.6117 1.03259 -93.9242 -41.9308 -93.9254 -30.3235 GPRESSURE: 9114000 -119.931 28.3647 -62.2398 109.789 52.169 -125.716 -9.27832 -68.2447 15.0267 PRESSAVG: 9114000 1.3371 -21.5569 -23.1815 -21.5569 1.24034 -16.5153 -23.1816 -16.5152 8.0573 GPRESSAVG: 9114000 0.790463 -21.5632 -23.1168 -21.8073 1.17337 -16.6309 -23.3943 -15.8422 8.52995 TIMING: 9114000 CPU: 23704.5, 0.00257544/step Wall: 23704.5, 0.00257544/step, 0.633843 hours remaining, 210.644531 MB of memory in use. ENERGY: 9114000 632.2057 1773.2852 1739.2380 95.1323 -212132.8056 18136.9147 0.0000 0.0000 34452.8256 -155303.2042 298.7928 -189756.0298 -155210.0546 299.0557 -51.1385 -17.5783 561896.0905 3.5449 3.4979 PRESSURE: 9115000 -219.888 -42.8195 -47.3881 -42.8186 -158.234 -67.2517 -47.3885 -67.2504 26.6757 GPRESSURE: 9115000 -175.561 -16.3032 -129.454 -112.208 -166.335 -58.846 -13.4214 -74.9715 89.7561 PRESSAVG: 9115000 -20.9129 -17.0737 1.42373 -17.0737 20.6381 -31.3763 1.42369 -31.3762 -17.8731 GPRESSAVG: 9115000 -20.5538 -16.9905 1.65532 -17.2415 20.5518 -31.3934 1.17201 -31.5308 -17.7979 TIMING: 9115000 CPU: 23707.1, 0.00257013/step Wall: 23707.1, 0.00257013/step, 0.631823 hours remaining, 210.644531 MB of memory in use. ENERGY: 9115000 608.2607 1752.7057 1723.4679 95.6881 -212593.6090 18267.4628 0.0000 0.0000 34466.8139 -155679.2098 298.9141 -190146.0237 -155589.5624 298.6683 -117.1489 -84.0466 561855.5322 -6.0493 -5.9333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9115000 WRITING COORDINATES TO DCD FILE MD.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 -169.249 -4.48678 -60.5784 -4.48711 -289.758 45.7258 -60.5778 45.7256 -102.154 GPRESSURE: 9116000 -181.057 -36.9765 -88.4708 35.1401 -227.716 72.8556 -92.8401 11.923 -45.8492 PRESSAVG: 9116000 1.83967 23.3234 -6.59257 23.3235 0.0703748 5.05446 -6.59256 5.0544 3.95478 GPRESSAVG: 9116000 1.76487 23.3747 -6.60841 23.9204 0.298534 5.28752 -6.36401 4.44177 4.04933 TIMING: 9116000 CPU: 23709.7, 0.00266001/step Wall: 23709.7, 0.00266001/step, 0.653181 hours remaining, 210.644531 MB of memory in use. ENERGY: 9116000 623.2812 1791.1042 1716.0974 99.9163 -211896.2870 18009.1889 0.0000 0.0000 34213.8004 -155442.8986 296.7198 -189656.6990 -155345.2143 298.7327 -187.0536 -151.5408 563557.8668 1.9549 2.0376 LDB: ============= START OF LOAD BALANCING ============== 23713.8 LDB: ============== END OF LOAD BALANCING =============== 23713.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23713.8 LDB: ============= START OF LOAD BALANCING ============== 23714 LDB: Largest compute 5842 load 0.026912 is 22.6% of average load 0.119191 LDB: Average compute 0.001342 is 1.1% of average load 0.119191 LDB: TIME 23714 LOAD: AVG 0.119191 MAX 0.168827 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.418 MB LDB: TIME 23714 LOAD: AVG 0.119191 MAX 0.168827 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: TIME 23714 LOAD: AVG 0.119191 MAX 0.168827 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: ============== END OF LOAD BALANCING =============== 23714 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23714 PRESSURE: 9117000 -287.462 126.031 18.141 126.032 -140.954 -151.769 18.1409 -151.769 -32.9086 GPRESSURE: 9117000 -236.111 71.0246 31.0344 130.683 -114.326 -131.791 50.333 -206.769 -12.8138 PRESSAVG: 9117000 9.66748 1.14602 -10.8458 1.146 17.3136 16.2246 -10.8458 16.2245 -24.6048 GPRESSAVG: 9117000 9.65114 1.0206 -10.776 0.931163 17.5557 16.3443 -10.9432 16.2332 -24.4912 TIMING: 9117000 CPU: 23712.3, 0.002599/step Wall: 23712.3, 0.002599/step, 0.637478 hours remaining, 210.785156 MB of memory in use. ENERGY: 9117000 609.2454 1823.3848 1748.6523 97.1561 -212165.7218 18067.5680 0.0000 0.0000 34561.8216 -155257.8936 299.7380 -189819.7153 -155164.5016 299.2081 -153.7749 -121.0835 562569.0722 0.7921 0.9052 PRESSURE: 9118000 6.33239 -104.378 -105.086 -104.379 -99.8693 -83.2193 -105.086 -83.2197 -330.352 GPRESSURE: 9118000 -30.7852 -120.67 -86.7146 -150.621 -36.6052 -13.1095 -150.256 -100.445 -272.093 PRESSAVG: 9118000 10.2943 -1.10382 -3.55967 -1.1038 31.493 3.95711 -3.55965 3.95712 -28.1804 GPRESSAVG: 9118000 10.188 -1.36291 -3.41418 -0.909132 31.3247 3.6987 -3.33558 4.10546 -27.8404 TIMING: 9118000 CPU: 23714.9, 0.00257664/step Wall: 23714.9, 0.00257664/step, 0.631277 hours remaining, 210.785156 MB of memory in use. ENERGY: 9118000 602.1017 1774.1994 1728.1591 99.7199 -212226.4930 18054.0642 0.0000 0.0000 34555.0193 -155413.2292 299.6790 -189968.2486 -155313.0969 299.6243 -141.2962 -113.1611 562609.2217 4.5356 4.5574 PRESSURE: 9119000 -103.382 -87.2452 118.767 -87.2451 -53.0981 -182.902 118.766 -182.905 203.418 GPRESSURE: 9119000 -11.921 -77.1202 112.896 -77.3223 -49.4416 -154.105 166.832 -241.859 203.747 PRESSAVG: 9119000 -19.8262 -9.99311 0.526518 -9.99313 34.769 -2.25766 0.526518 -2.25766 0.180713 GPRESSAVG: 9119000 -19.4807 -9.40101 0.0891143 -10.0486 34.6732 -2.18144 0.145697 -2.54043 -0.14868 TIMING: 9119000 CPU: 23717.5, 0.00258505/step Wall: 23717.5, 0.00258505/step, 0.632619 hours remaining, 210.785156 MB of memory in use. ENERGY: 9119000 596.1409 1790.7882 1731.0918 100.8678 -212559.8818 18179.8857 0.0000 0.0000 34495.4701 -155665.6373 299.1626 -190161.1073 -155573.0672 298.7589 15.6459 47.4613 559749.2690 5.0412 5.0146 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 9120000 -224.842 13.5971 41.4988 13.5978 -21.0295 138.86 41.4993 138.861 -476.144 GPRESSURE: 9120000 -172.727 83.3985 -5.48587 -58.6235 3.39533 184.829 66.4521 54.5387 -450.371 PRESSAVG: 9120000 -26.1027 4.08608 -23.3745 4.08611 36.2037 -4.95348 -23.3745 -4.95347 -5.10447 GPRESSAVG: 9120000 -26.3438 4.27224 -23.2682 3.37174 36.3543 -4.6281 -23.2557 -5.46311 -4.94598 TIMING: 9120000 CPU: 23720.1, 0.00261376/step Wall: 23720.1, 0.00261376/step, 0.638918 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: 9120000 621.3568 1854.1043 1740.9240 92.9141 -212315.4402 18084.8632 0.0000 0.0000 34177.4145 -155743.8632 296.4043 -189921.2777 -155648.8173 298.4417 -240.6716 -206.5675 563995.9526 1.6655 1.6882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9120000 LDB: ============= START OF LOAD BALANCING ============== 23724.1 LDB: ============== END OF LOAD BALANCING =============== 23724.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23724.1 LDB: ============= START OF LOAD BALANCING ============== 23724.4 LDB: Largest compute 5842 load 0.026116 is 21.9% of average load 0.119253 LDB: Average compute 0.001345 is 1.1% of average load 0.119253 LDB: TIME 23724.4 LOAD: AVG 0.119253 MAX 0.169052 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.328 MB LDB: TIME 23724.4 LOAD: AVG 0.119253 MAX 0.169052 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.527 MB LDB: TIME 23724.4 LOAD: AVG 0.119253 MAX 0.169052 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23724.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23724.4 PRESSURE: 9121000 -110.416 -49.2632 -79.6746 -49.2622 144.993 -79.6382 -79.6743 -79.6384 222.503 GPRESSURE: 9121000 -75.3079 -96.1968 -106.845 -24.8505 154.399 -76.5753 -19.9806 -134.423 281.191 PRESSAVG: 9121000 5.41724 10.6289 11.8978 10.6289 0.118838 -18.8712 11.8978 -18.8712 -3.29489 GPRESSAVG: 9121000 5.58745 10.4658 11.7391 10.9452 -0.0578387 -19.015 12.3597 -18.236 -3.23389 TIMING: 9121000 CPU: 23722.7, 0.00260203/step Wall: 23722.7, 0.00260203/step, 0.63533 hours remaining, 209.761719 MB of memory in use. ENERGY: 9121000 585.2563 1782.3135 1736.1132 106.8459 -213044.7023 18386.6836 0.0000 0.0000 34479.8360 -155967.6539 299.0270 -190447.4899 -155873.9220 298.2568 85.6934 120.0941 560619.5687 0.7471 0.7652 PRESSURE: 9122000 -248.42 -169.404 72.8983 -169.404 182.026 -1.09468 72.8981 -1.0929 -141.027 GPRESSURE: 9122000 -207.229 -156.395 16.7986 -313.154 215.7 23.4406 6.47607 -70.9239 -113.657 PRESSAVG: 9122000 -33.0837 7.86434 -1.04417 7.86437 3.57583 -16.7725 -1.04412 -16.7725 27.0085 GPRESSAVG: 9122000 -33.0383 8.04825 -0.418225 7.52659 3.68116 -16.6961 -1.78968 -16.9808 26.8055 TIMING: 9122000 CPU: 23725.3, 0.00258396/step Wall: 23725.3, 0.00258396/step, 0.630198 hours remaining, 209.761719 MB of memory in use. ENERGY: 9122000 576.5250 1779.7125 1729.2491 96.7455 -212569.3873 18111.7160 0.0000 0.0000 34613.0634 -155662.3758 300.1824 -190275.4391 -155566.2389 298.0486 -69.1404 -35.0618 560020.2009 -0.8331 -0.8506 PRESSURE: 9123000 -144.131 61.1776 159.342 61.1761 99.3941 47.2459 159.343 47.2454 32.754 GPRESSURE: 9123000 -75.1925 57.4157 165.92 75.7336 69.8829 119.323 181.259 116.936 82.5764 PRESSAVG: 9123000 7.8192 -20.1217 19.3975 -20.1217 8.04876 9.10156 19.3975 9.10156 -5.86924 GPRESSAVG: 9123000 7.92342 -19.9977 19.0398 -20.2311 8.15604 9.13295 19.92 9.22005 -6.05177 TIMING: 9123000 CPU: 23727.9, 0.00258375/step Wall: 23727.9, 0.00258375/step, 0.62943 hours remaining, 209.761719 MB of memory in use. ENERGY: 9123000 619.3506 1833.0308 1742.0520 98.7476 -212619.4014 18492.4231 0.0000 0.0000 34490.3238 -155343.4736 299.1180 -189833.7974 -155249.8123 298.4880 -3.9941 25.7556 561587.1790 3.3329 3.3426 PRESSURE: 9124000 -151.61 -30.0963 111.946 -30.0967 -41.7488 107.54 111.947 107.54 265.481 GPRESSURE: 9124000 -112.995 9.17747 185.793 -8.73054 24.082 94.3897 118.267 156.904 260.583 PRESSAVG: 9124000 -26.812 11.1662 4.74616 11.1662 10.0959 11.7806 4.74615 11.7806 37.252 GPRESSAVG: 9124000 -27.1454 11.3598 4.74389 10.8633 10.0258 11.4473 4.62902 11.5621 37.401 TIMING: 9124000 CPU: 23730.4, 0.0025746/step Wall: 23730.4, 0.0025746/step, 0.626487 hours remaining, 209.761719 MB of memory in use. ENERGY: 9124000 635.7017 1829.1679 1743.2140 93.4217 -212961.1468 18498.0355 0.0000 0.0000 34635.0769 -155526.5291 300.3733 -190161.6060 -155436.1536 299.2495 24.0406 57.2235 561980.8159 6.8453 6.7605 LDB: ============= START OF LOAD BALANCING ============== 23734.5 LDB: ============== END OF LOAD BALANCING =============== 23734.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23734.5 LDB: ============= START OF LOAD BALANCING ============== 23734.7 LDB: Largest compute 5842 load 0.027654 is 23.2% of average load 0.119162 LDB: Average compute 0.001342 is 1.1% of average load 0.119162 LDB: TIME 23734.7 LOAD: AVG 0.119162 MAX 0.16782 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 23734.7 LOAD: AVG 0.119162 MAX 0.16782 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.012 MB LDB: TIME 23734.7 LOAD: AVG 0.119162 MAX 0.16782 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.012 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23734.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23734.8 PRESSURE: 9125000 176.748 -114.26 58.7634 -114.259 210.51 -23.1766 58.7639 -23.179 36.0616 GPRESSURE: 9125000 162.996 -115.911 73.0255 -164.489 222.714 -45.8775 -42.1832 17.248 128.46 PRESSAVG: 9125000 20.2092 -18.7898 -11.9165 -18.7898 -10.6541 15.8369 -11.9165 15.8369 -0.160777 GPRESSAVG: 9125000 20.271 -18.9792 -11.5153 -18.5566 -10.5941 15.6764 -11.8682 15.6093 -0.277691 TIMING: 9125000 CPU: 23733, 0.00258844/step Wall: 23733, 0.00258844/step, 0.629134 hours remaining, 212.066406 MB of memory in use. ENERGY: 9125000 599.1402 1737.2318 1731.6143 104.0580 -212902.0907 18714.3339 0.0000 0.0000 34368.3606 -155647.3520 298.0602 -190015.7125 -155548.1891 298.5375 141.1067 171.3897 562488.2969 3.1314 3.1331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9125000 WRITING COORDINATES TO DCD FILE MD.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: 9126000 59.1105 57.1318 -48.5601 57.1312 30.7067 13.5072 -48.5614 13.5079 96.5112 GPRESSURE: 9126000 106.793 20.2069 1.18574 27.6878 58.6819 46.5875 -141.955 18.7564 118.723 PRESSAVG: 9126000 -12.3533 42.8341 2.70781 42.8341 23.6229 -12.9728 2.70781 -12.9728 1.33576 GPRESSAVG: 9126000 -12.4517 43.0363 2.43682 42.3753 23.4933 -13.001 2.64811 -13.1244 1.48033 TIMING: 9126000 CPU: 23735.6, 0.00259055/step Wall: 23735.6, 0.00259055/step, 0.628928 hours remaining, 212.265625 MB of memory in use. ENERGY: 9126000 583.6550 1725.4794 1750.2468 97.5512 -212297.1380 18178.9963 0.0000 0.0000 34367.3682 -155593.8412 298.0516 -189961.2094 -155499.1079 298.5368 62.1094 94.7327 561567.1840 4.2018 4.1740 PRESSURE: 9127000 -260.451 120.054 101.956 120.055 5.49513 25.7586 101.956 25.7582 52.9327 GPRESSURE: 9127000 -193.711 85.4908 135.473 124.39 21.0487 24.8863 77.1349 18.9721 56.1287 PRESSAVG: 9127000 -6.45255 27.4017 7.85861 27.4018 -1.89726 -13.6199 7.85865 -13.6199 -18.9347 GPRESSAVG: 9127000 -6.38997 27.3585 7.61729 27.5751 -1.7565 -13.5187 7.68657 -13.445 -19.0843 TIMING: 9127000 CPU: 23738.2, 0.00256632/step Wall: 23738.2, 0.00256632/step, 0.622332 hours remaining, 212.265625 MB of memory in use. ENERGY: 9127000 610.4687 1740.8043 1715.6168 104.4892 -212361.7515 18232.5682 0.0000 0.0000 34433.4646 -155524.3397 298.6249 -189957.8043 -155433.8776 298.3906 -67.3410 -38.8446 562768.7366 -9.0948 -9.0769 PRESSURE: 9128000 -174.055 52.895 6.66477 52.8956 120.957 -45.3021 6.6652 -45.3026 74.0628 GPRESSURE: 9128000 -160.49 23.8765 61.8683 45.1481 203.638 26.3133 -12.4069 -22.832 93.1427 PRESSAVG: 9128000 28.653 31.7336 -8.56496 31.7336 -13.9226 18.7763 -8.56496 18.7762 -5.8903 GPRESSAVG: 9128000 28.72 31.5478 -8.24457 31.5661 -13.8523 19.0629 -8.4404 18.6745 -5.97357 TIMING: 9128000 CPU: 23740.8, 0.00257006/step Wall: 23740.8, 0.00257006/step, 0.622526 hours remaining, 212.265625 MB of memory in use. ENERGY: 9128000 586.4577 1749.4195 1711.2748 95.2988 -212549.9626 18311.4599 0.0000 0.0000 34501.2730 -155594.7789 299.2129 -190096.0519 -155504.5151 298.7825 6.9884 45.4301 561793.0459 2.9467 2.9647 LDB: ============= START OF LOAD BALANCING ============== 23744.8 LDB: ============== END OF LOAD BALANCING =============== 23744.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23744.8 LDB: ============= START OF LOAD BALANCING ============== 23745.1 LDB: Largest compute 5842 load 0.027031 is 22.7% of average load 0.119119 LDB: Average compute 0.001340 is 1.1% of average load 0.119119 LDB: TIME 23745.1 LOAD: AVG 0.119119 MAX 0.170122 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 23745.1 LOAD: AVG 0.119119 MAX 0.170122 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: TIME 23745.1 LOAD: AVG 0.119119 MAX 0.170122 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: ============== END OF LOAD BALANCING =============== 23745.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23745.1 PRESSURE: 9129000 204.061 -62.4057 110.011 -62.4073 66.8519 36.6032 110.012 36.6039 181.758 GPRESSURE: 9129000 208.501 -107.848 74.7717 -80.0978 105.594 165.681 66.0703 16.2134 243.436 PRESSAVG: 9129000 -3.72466 -23.6667 -0.865704 -23.6667 -10.696 1.99381 -0.865724 1.99381 7.19868 GPRESSAVG: 9129000 -3.43443 -23.8212 -0.743037 -23.3749 -10.9525 2.04148 -0.974575 1.92757 7.08871 TIMING: 9129000 CPU: 23743.3, 0.00258809/step Wall: 23743.3, 0.00258809/step, 0.626174 hours remaining, 212.066406 MB of memory in use. ENERGY: 9129000 582.7595 1740.5313 1711.9829 103.0145 -212144.9621 18321.8881 0.0000 0.0000 34429.7420 -155255.0438 298.5926 -189684.7858 -155166.1266 299.5375 150.8903 185.8436 560995.1684 -2.4073 -2.4327 PRESSURE: 9130000 -342.651 -17.334 32.2245 -17.3338 62.4558 115.803 32.2249 115.803 -177.829 GPRESSURE: 9130000 -301.208 -24.9724 89.2134 -66.8072 97.9124 73.2818 17.4528 190.606 -144.668 PRESSAVG: 9130000 23.9845 -33.0886 2.99359 -33.0886 21.3813 -8.39588 2.99362 -8.39585 -43.1497 GPRESSAVG: 9130000 24.0271 -32.9664 2.8582 -33.0503 21.4699 -8.4782 3.30973 -8.1767 -43.1239 TIMING: 9130000 CPU: 23745.9, 0.00258265/step Wall: 23745.9, 0.00258265/step, 0.62414 hours remaining, 212.136719 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: 9130000 632.5987 1794.6891 1716.4670 98.5366 -212212.8493 18183.5748 0.0000 0.0000 34579.4165 -155207.5666 299.8906 -189786.9830 -155119.0929 299.5566 -152.6746 -115.9880 562003.2364 0.7387 0.7910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9130000 WRITING VELOCITIES TO RESTART FILE AT STEP 9130000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9130000 WRITING COORDINATES TO RESTART FILE AT STEP 9130000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9131000 -242.814 5.09859 -102.802 5.0984 -220.953 -75.9362 -102.802 -75.9361 -236.076 GPRESSURE: 9131000 -171.914 -0.364266 -93.0924 32.5612 -209.897 -69.2459 -171.981 -63.8548 -203.971 PRESSAVG: 9131000 -13.3948 2.02146 -4.1463 2.02147 50.2634 -31.5949 -4.14632 -31.5949 -32.6641 GPRESSAVG: 9131000 -13.571 1.77873 -3.89838 2.13083 50.199 -31.9575 -4.36357 -31.0224 -32.6055 TIMING: 9131000 CPU: 23748.6, 0.00269012/step Wall: 23748.6, 0.00269012/step, 0.649365 hours remaining, 212.136719 MB of memory in use. ENERGY: 9131000 628.9404 1771.2805 1727.1803 101.9021 -212024.3857 17823.8219 0.0000 0.0000 34664.6221 -155306.6385 300.6296 -189971.2606 -155209.7574 299.4730 -233.2809 -195.2606 563726.8358 1.4015 1.3408 PRESSURE: 9132000 -66.362 -90.4855 -36.7103 -90.4862 65.4713 21.2958 -36.7094 21.2954 -109.708 GPRESSURE: 9132000 18.3178 -121.015 40.9132 -66.6464 105.919 -20.3026 -54.2031 -13.5034 -123.701 PRESSAVG: 9132000 -7.46359 22.6848 19.0348 22.6848 28.4483 -12.5183 19.0348 -12.5182 8.05955 GPRESSAVG: 9132000 -7.41769 22.9684 18.9203 22.4523 28.5754 -12.9411 18.9606 -12.3996 8.06145 TIMING: 9132000 CPU: 23751.2, 0.00258854/step Wall: 23751.2, 0.00258854/step, 0.624127 hours remaining, 212.136719 MB of memory in use. ENERGY: 9132000 613.3525 1755.5422 1728.1385 99.3990 -212420.8863 18263.2623 0.0000 0.0000 34463.7131 -155497.4786 298.8872 -189961.1917 -155403.8932 299.3743 -36.8664 0.1786 560206.6045 9.6814 9.7397 LDB: ============= START OF LOAD BALANCING ============== 23755.3 LDB: ============== END OF LOAD BALANCING =============== 23755.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23755.3 LDB: ============= START OF LOAD BALANCING ============== 23755.5 LDB: Largest compute 5842 load 0.026687 is 22.4% of average load 0.119291 LDB: Average compute 0.001344 is 1.1% of average load 0.119291 LDB: TIME 23755.5 LOAD: AVG 0.119291 MAX 0.170809 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 23755.5 LOAD: AVG 0.119291 MAX 0.170809 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: TIME 23755.5 LOAD: AVG 0.119291 MAX 0.170809 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23755.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23755.5 PRESSURE: 9133000 -48.4378 -41.5953 -219.944 -41.5952 -5.24018 -195.069 -219.945 -195.069 -37.0289 GPRESSURE: 9133000 13.5802 -56.8234 -158.788 41.8306 -37.5635 -161.282 -307.053 -241.474 18.4457 PRESSAVG: 9133000 -0.220948 26.6243 -25.9229 26.6243 13.5095 -4.09372 -25.9229 -4.09371 -10.0259 GPRESSAVG: 9133000 -0.435066 25.8523 -26.0867 26.8819 13.6012 -3.46203 -25.6949 -4.25752 -10.0053 TIMING: 9133000 CPU: 23753.8, 0.002599/step Wall: 23753.8, 0.002599/step, 0.625925 hours remaining, 212.703125 MB of memory in use. ENERGY: 9133000 645.9019 1780.5058 1738.9914 98.1780 -212481.8145 18164.1678 0.0000 0.0000 34488.0070 -155566.0626 299.0979 -190054.0696 -155480.9598 298.5598 -30.2356 -1.8459 561497.2678 1.0876 1.0536 PRESSURE: 9134000 -1.55516 -229.307 -48.9095 -229.306 322.584 -11.4186 -48.9098 -11.4196 6.61498 GPRESSURE: 9134000 58.9561 -149.721 2.18444 -322.617 322.386 -30.6374 -75.1821 59.7958 29.3783 PRESSAVG: 9134000 -28.5845 -0.0302157 -22.0372 -0.030214 31.8041 -16.5954 -22.0372 -16.5955 -4.60806 GPRESSAVG: 9134000 -28.7249 0.321731 -21.2807 0.197556 31.7914 -17.0695 -22.6917 -16.134 -4.40465 TIMING: 9134000 CPU: 23756.4, 0.00258472/step Wall: 23756.4, 0.00258472/step, 0.621768 hours remaining, 212.703125 MB of memory in use. ENERGY: 9134000 589.5010 1728.4912 1736.2750 111.0573 -212930.9887 18399.6176 0.0000 0.0000 34593.2928 -155772.7538 300.0110 -190366.0466 -155686.3794 298.3676 109.2147 136.9069 561214.1900 -0.4628 -0.4460 PRESSURE: 9135000 -26.1789 -75.322 105.578 -75.322 202.2 50.9294 105.577 50.9297 254.389 GPRESSURE: 9135000 -10.2102 -4.94062 178.86 -158.411 282.385 -5.24439 82.2525 30.1057 258.99 PRESSAVG: 9135000 -1.99594 11.1621 -24.6458 11.1621 19.3616 -22.7554 -24.6458 -22.7554 -11.4534 GPRESSAVG: 9135000 -1.68062 11.1458 -25.2414 10.5067 19.1679 -22.8877 -23.988 -23.3408 -11.4873 TIMING: 9135000 CPU: 23759, 0.00258832/step Wall: 23759, 0.00258832/step, 0.621915 hours remaining, 212.703125 MB of memory in use. ENERGY: 9135000 597.5523 1785.0432 1734.0776 101.0168 -212939.6777 18537.5583 0.0000 0.0000 34224.2530 -155960.1765 296.8105 -190184.4295 -155867.7691 297.8418 143.4698 177.0550 560944.3089 1.9707 2.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9135000 WRITING COORDINATES TO DCD FILE MD.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 -91.2402 79.2266 -31.3972 79.2258 -47.9995 91.0504 -31.3976 91.0515 -32.2492 GPRESSURE: 9136000 -82.8121 59.2044 72.9669 90.56 -24.2361 106.226 -132.368 103.287 33.8504 PRESSAVG: 9136000 24.0999 3.94129 19.3968 3.94131 -38.7317 8.37746 19.3968 8.37746 -4.69573 GPRESSAVG: 9136000 24.1772 3.77378 19.2017 3.96736 -38.5843 8.51245 18.831 8.63514 -4.74788 TIMING: 9136000 CPU: 23761.6, 0.002641/step Wall: 23761.6, 0.002641/step, 0.633841 hours remaining, 212.703125 MB of memory in use. ENERGY: 9136000 605.8618 1780.5088 1728.6871 97.3615 -212676.8304 18365.4882 0.0000 0.0000 34376.9945 -155721.9285 298.1351 -190098.9230 -155633.2158 298.2174 -57.1630 -24.3992 561255.2571 -6.4425 -6.3850 LDB: ============= START OF LOAD BALANCING ============== 23765.7 LDB: ============== END OF LOAD BALANCING =============== 23765.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23765.7 LDB: ============= START OF LOAD BALANCING ============== 23765.9 LDB: Largest compute 5842 load 0.028056 is 23.6% of average load 0.119123 LDB: Average compute 0.001345 is 1.1% of average load 0.119123 LDB: TIME 23765.9 LOAD: AVG 0.119123 MAX 0.17083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.848 MB LDB: TIME 23765.9 LOAD: AVG 0.119123 MAX 0.17083 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 23765.9 LOAD: AVG 0.119123 MAX 0.17083 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23765.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23765.9 PRESSURE: 9137000 156.739 -139.414 4.84107 -139.414 79.304 139.973 4.84168 139.972 91.2547 GPRESSURE: 9137000 169.107 -75.1363 -41.8987 -126.917 132.494 172.305 72.562 71.1846 125.776 PRESSAVG: 9137000 41.5857 6.33448 -26.935 6.33442 -16.7249 13.7777 -26.9351 13.7776 -14.7034 GPRESSAVG: 9137000 41.3736 6.19712 -27.0366 6.67183 -16.6539 13.7953 -26.4335 13.5548 -14.7003 TIMING: 9137000 CPU: 23764.2, 0.0025929/step Wall: 23764.2, 0.0025929/step, 0.621576 hours remaining, 211.296875 MB of memory in use. ENERGY: 9137000 582.9847 1810.5121 1703.1148 90.7845 -212710.8194 18391.5227 0.0000 0.0000 34557.9147 -155573.9858 299.7042 -190131.9005 -155476.5106 298.1039 109.0992 142.4590 560820.1726 3.3858 3.3398 PRESSURE: 9138000 325.255 13.463 14.4299 13.4638 -63.504 -13.2403 14.4299 -13.239 9.4697 GPRESSURE: 9138000 336.208 -12.3507 15.3859 25.272 -26.5367 -73.4898 -1.6067 40.7509 53.5649 PRESSAVG: 9138000 7.53832 -19.5407 10.7398 -19.5407 16.9711 25.9629 10.7398 25.963 -26.3582 GPRESSAVG: 9138000 7.60744 -19.0942 10.7938 -19.4391 16.7792 25.6661 10.7675 26.1458 -26.4196 TIMING: 9138000 CPU: 23766.8, 0.0025691/step Wall: 23766.8, 0.0025691/step, 0.615156 hours remaining, 211.296875 MB of memory in use. ENERGY: 9138000 631.4184 1804.5439 1727.0589 102.5792 -212237.9159 18281.9761 0.0000 0.0000 34475.0952 -155215.2442 298.9859 -189690.3394 -155119.6810 299.1633 90.4069 121.0789 559859.7712 -0.6163 -0.6777 PRESSURE: 9139000 101.32 41.7301 -34.8088 41.7296 -161.503 -9.50786 -34.8088 -9.5078 -3.2839 GPRESSURE: 9139000 126.907 -30.5968 -44.1918 95.3619 -135.686 -69.5049 -17.2695 24.6394 48.8972 PRESSAVG: 9139000 30.3259 -21.4456 -16.3545 -21.4456 -35.0967 11.3414 -16.3545 11.3415 5.85581 GPRESSAVG: 9139000 30.2333 -21.8237 -16.1056 -21.4725 -34.9148 11.1993 -16.538 11.0515 5.69702 TIMING: 9139000 CPU: 23769.4, 0.00257482/step Wall: 23769.4, 0.00257482/step, 0.615812 hours remaining, 211.296875 MB of memory in use. ENERGY: 9139000 618.2024 1778.0362 1719.8214 109.2280 -212347.1443 18372.4665 0.0000 0.0000 34745.1648 -155004.2251 301.3281 -189749.3899 -154907.0321 299.6966 -21.1554 13.3728 561822.9217 0.3617 0.3385 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9140000 WRITING COORDINATES TO RESTART FILE AT STEP 9140000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9140000 -24.0671 -105.636 68.6129 -105.636 67.3772 45.7418 68.6128 45.7424 -22.1474 GPRESSURE: 9140000 79.2837 -167.206 -64.2199 -53.7657 50.1275 141.44 87.1484 -44.9578 -7.73351 PRESSAVG: 9140000 15.514 0.393214 6.31826 0.393207 -52.0581 1.6458 6.31828 1.64579 35.4564 GPRESSAVG: 9140000 15.6926 0.465458 5.85743 0.680239 -52.3317 1.26473 6.37716 2.32958 35.4025 TIMING: 9140000 CPU: 23772, 0.00259274/step Wall: 23772, 0.00259274/step, 0.619376 hours remaining, 211.296875 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: 9140000 623.0285 1869.6701 1714.5233 100.1962 -212248.6756 18234.8424 0.0000 0.0000 34528.1866 -155178.2285 299.4463 -189706.4151 -155073.0037 299.8670 7.0542 40.5592 561652.4925 -0.3626 -0.4122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9140000 WRITING VELOCITIES TO RESTART FILE AT STEP 9140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23776 LDB: ============== END OF LOAD BALANCING =============== 23776 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23776 LDB: ============= START OF LOAD BALANCING ============== 23776.3 LDB: Largest compute 5842 load 0.027419 is 23.0% of average load 0.119149 LDB: Average compute 0.001346 is 1.1% of average load 0.119149 LDB: TIME 23776.3 LOAD: AVG 0.119149 MAX 0.166488 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 23776.3 LOAD: AVG 0.119149 MAX 0.166488 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: TIME 23776.3 LOAD: AVG 0.119149 MAX 0.166488 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23776.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23776.3 PRESSURE: 9141000 -150.631 172.886 47.9238 172.886 21.4665 -102.386 47.9235 -102.386 -9.18596 GPRESSURE: 9141000 -95.2731 207.891 -21.0868 132.284 97.7773 -112.43 136.664 -65.8086 -27.6251 PRESSAVG: 9141000 -7.16128 -0.960336 17.3571 -0.960339 -4.11997 -1.05166 17.3572 -1.05167 19.5899 GPRESSAVG: 9141000 -7.20005 -1.57093 17.989 -0.948458 -3.87742 -1.42751 16.6909 -1.381 19.4949 TIMING: 9141000 CPU: 23774.5, 0.00259748/step Wall: 23774.5, 0.00259748/step, 0.619788 hours remaining, 211.554688 MB of memory in use. ENERGY: 9141000 576.0192 1778.5535 1725.9761 94.1521 -212126.6129 18198.2952 0.0000 0.0000 34601.9647 -155151.6520 300.0862 -189753.6167 -155055.6827 299.6100 -46.1167 -8.3737 561617.2591 2.7696 2.8058 PRESSURE: 9142000 74.8909 -67.3587 18.4601 -67.3578 22.3103 26.5814 18.4587 26.5813 14.0187 GPRESSURE: 9142000 129.009 -42.7059 -58.8426 -60.0312 44.3033 78.094 136.451 8.91943 51.3889 PRESSAVG: 9142000 10.5221 -5.63045 22.2805 -5.6304 9.75204 -4.86842 22.2805 -4.86841 -19.9634 GPRESSAVG: 9142000 10.352 -5.33941 21.8919 -5.78467 9.72618 -4.38515 22.6148 -4.57429 -19.6796 TIMING: 9142000 CPU: 23777.1, 0.00257473/step Wall: 23777.1, 0.00257473/step, 0.613644 hours remaining, 211.625000 MB of memory in use. ENERGY: 9142000 596.5157 1749.6841 1702.6247 98.4425 -212570.2112 18398.8269 0.0000 0.0000 34287.8218 -155736.2955 297.3618 -190024.1173 -155645.9049 298.6587 37.0733 74.9003 562152.4620 0.1036 0.1329 PRESSURE: 9143000 33.7818 2.42407 -140.242 2.4234 -6.94992 -10.9051 -140.242 -10.9062 -46.7989 GPRESSURE: 9143000 138.633 56.5327 -46.9045 5.58286 9.59147 -12.3488 -195.292 -45.6358 -65.072 PRESSAVG: 9143000 -18.6721 -13.5732 -0.441445 -13.5732 16.6238 -8.39699 -0.441456 -8.39694 30.4041 GPRESSAVG: 9143000 -18.5038 -13.7473 -0.0486018 -13.1627 16.8993 -8.04797 0.0380082 -8.56845 30.0609 TIMING: 9143000 CPU: 23779.7, 0.00257008/step Wall: 23779.7, 0.00257008/step, 0.611822 hours remaining, 211.625000 MB of memory in use. ENERGY: 9143000 622.2690 1790.3952 1733.7032 83.8423 -211964.6849 18223.8817 0.0000 0.0000 34387.3398 -155123.2538 298.2248 -189510.5936 -155028.0790 298.9653 -6.6557 27.7176 561743.4038 9.4519 9.4855 PRESSURE: 9144000 316.638 66.1867 39.4699 66.1872 78.5381 67.8584 39.4703 67.8573 106.706 GPRESSURE: 9144000 329.177 69.0518 63.0072 68.3301 99.1738 155.251 29.9371 66.0532 164.029 PRESSAVG: 9144000 -3.52222 32.1145 21.4038 32.1145 -12.6567 -0.151946 21.4038 -0.151943 14.7333 GPRESSAVG: 9144000 -3.80671 31.9427 21.2319 31.6267 -12.7069 -0.297116 20.8353 -0.210879 14.8508 TIMING: 9144000 CPU: 23782.3, 0.00257025/step Wall: 23782.3, 0.00257025/step, 0.611149 hours remaining, 211.625000 MB of memory in use. ENERGY: 9144000 623.6574 1773.6121 1702.4332 106.4599 -212314.6353 18461.8407 0.0000 0.0000 34434.4822 -155212.1498 298.6337 -189646.6319 -155117.1044 300.2207 167.2941 197.4599 561153.2561 -0.4819 -0.5543 LDB: ============= START OF LOAD BALANCING ============== 23786.3 LDB: ============== END OF LOAD BALANCING =============== 23786.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23786.3 LDB: ============= START OF LOAD BALANCING ============== 23786.6 LDB: Largest compute 5842 load 0.026341 is 22.1% of average load 0.119034 LDB: Average compute 0.001349 is 1.1% of average load 0.119034 LDB: TIME 23786.6 LOAD: AVG 0.119034 MAX 0.168117 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 23786.6 LOAD: AVG 0.119034 MAX 0.168117 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.863 MB LDB: TIME 23786.6 LOAD: AVG 0.119034 MAX 0.168117 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23786.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23786.6 PRESSURE: 9145000 -171.892 85.3309 -48.6657 85.33 134.654 59.0238 -48.6653 59.0247 -418.066 GPRESSURE: 9145000 -140.264 116.519 -62.4226 24.9254 142.764 57.7675 -31.3215 51.3138 -361.677 PRESSAVG: 9145000 -4.40325 -8.75534 27.4259 -8.75537 29.7277 2.07992 27.4259 2.07989 -20.8893 GPRESSAVG: 9145000 -4.32379 -9.10685 27.1977 -8.4888 29.6054 2.28502 27.5831 2.09676 -20.9674 TIMING: 9145000 CPU: 23784.8, 0.00258606/step Wall: 23784.8, 0.00258606/step, 0.614188 hours remaining, 212.707031 MB of memory in use. ENERGY: 9145000 616.8254 1834.5644 1724.2754 103.5301 -212257.6226 18171.5724 0.0000 0.0000 34468.6679 -155338.1870 298.9302 -189806.8549 -155250.9487 299.2155 -151.7680 -119.7259 561035.3034 1.4784 1.4381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9145000 WRITING COORDINATES TO DCD FILE MD.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 141.939 26.3225 -56.4814 26.3224 57.274 -11.9303 -56.4819 -11.9303 62.7344 GPRESSURE: 9146000 123.743 58.4428 -71.7997 73.4332 123.055 -2.03629 -34.3927 -43.4816 105.146 PRESSAVG: 9146000 -26.4841 -19.1282 11.9215 -19.1281 48.4403 -5.16344 11.9215 -5.16342 -3.89014 GPRESSAVG: 9146000 -27.0144 -18.5946 11.7263 -19.6329 48.5103 -5.08383 12.2214 -5.13902 -3.75391 TIMING: 9146000 CPU: 23787.6, 0.00276396/step Wall: 23787.6, 0.00276396/step, 0.655672 hours remaining, 212.707031 MB of memory in use. ENERGY: 9146000 588.5091 1724.2944 1723.5020 97.9110 -212226.5845 18287.8118 0.0000 0.0000 34604.3824 -155200.1740 300.1071 -189804.5564 -155104.1651 299.4607 87.3157 117.3147 561629.3226 6.0220 5.9140 PRESSURE: 9147000 66.1105 70.8989 -106.774 70.8988 424.376 55.7243 -106.773 55.7242 37.1231 GPRESSURE: 9147000 90.5539 41.9335 -125.497 45.225 492.168 29.3875 -116.859 105.681 48.2245 PRESSAVG: 9147000 23.8807 30.8827 -16.2343 30.8827 -4.65718 17.6 -16.2342 17.6001 -21.0276 GPRESSAVG: 9147000 24.3909 30.3638 -15.6896 31.1664 -5.00305 17.6306 -16.7889 17.5344 -21.1154 TIMING: 9147000 CPU: 23790.2, 0.00258077/step Wall: 23790.2, 0.00258077/step, 0.611498 hours remaining, 212.707031 MB of memory in use. ENERGY: 9147000 605.5145 1740.1427 1694.7920 95.1736 -212965.2924 18691.5152 0.0000 0.0000 34745.4173 -155392.7373 301.3303 -190138.1545 -155305.5144 299.7693 175.8699 210.3154 559840.4016 -0.6014 -0.5759 PRESSURE: 9148000 88.9266 2.42079 -88.4605 2.42175 126.111 -75.4407 -88.4607 -75.4393 -20.4501 GPRESSURE: 9148000 98.4526 -22.7382 -96.8308 31.9675 163.098 -71.1204 -81.2551 -102.509 35.9037 PRESSAVG: 9148000 -19.6852 29.1008 -4.11319 29.1007 18.3631 -24.371 -4.1132 -24.371 15.6432 GPRESSAVG: 9148000 -19.9461 29.2027 -4.71813 29.4356 18.3161 -25.0669 -3.75417 -24.2845 15.7058 TIMING: 9148000 CPU: 23792.8, 0.00258471/step Wall: 23792.8, 0.00258471/step, 0.611715 hours remaining, 212.707031 MB of memory in use. ENERGY: 9148000 578.9103 1767.9585 1719.2911 102.2478 -212197.4530 18329.1633 0.0000 0.0000 34375.2425 -155324.6395 298.1199 -189699.8820 -155233.2726 299.3768 64.8624 99.1513 560965.9806 4.7737 4.6919 LDB: ============= START OF LOAD BALANCING ============== 23796.8 LDB: ============== END OF LOAD BALANCING =============== 23796.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23796.8 LDB: ============= START OF LOAD BALANCING ============== 23797.1 LDB: Largest compute 5842 load 0.027404 is 23.0% of average load 0.119078 LDB: Average compute 0.001345 is 1.1% of average load 0.119078 LDB: TIME 23797.1 LOAD: AVG 0.119078 MAX 0.170822 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 23797.1 LOAD: AVG 0.119078 MAX 0.170822 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 23797.1 LOAD: AVG 0.119078 MAX 0.170822 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 23797.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23797.1 PRESSURE: 9149000 -164.932 63.6617 67.5166 63.6616 -160.714 -105.223 67.5175 -105.223 229.505 GPRESSURE: 9149000 -92.5683 82.8033 46.3339 87.6598 -97.5417 -67.3458 128.079 -88.4829 183.427 PRESSAVG: 9149000 32.1928 6.93281 -8.55364 6.93279 2.50001 -32.8096 -8.55363 -32.8096 -16.525 GPRESSAVG: 9149000 32.1781 6.95885 -8.01764 7.09591 2.67834 -32.4301 -8.62748 -32.9123 -16.6406 TIMING: 9149000 CPU: 23795.4, 0.00258968/step Wall: 23795.4, 0.00258968/step, 0.612172 hours remaining, 211.875000 MB of memory in use. ENERGY: 9149000 588.6034 1787.7197 1705.7142 91.9597 -211983.7451 17955.8049 0.0000 0.0000 34633.6032 -155220.3400 300.3606 -189853.9432 -155124.6251 299.3190 -32.0471 -2.2276 561483.5037 6.0559 6.0719 WRITING COORDINATES TO DCD FILE MD.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: 9150000 49.6123 -60.0799 -4.39046 -60.078 -228.18 -76.1582 -4.39109 -76.1594 -55.6197 GPRESSURE: 9150000 93.777 -51.3087 -11.1438 -100.642 -243 -58.6885 43.5513 -46.4105 9.41341 PRESSAVG: 9150000 23.7818 26.3723 -0.944796 26.3723 -14.8746 -14.7897 -0.944777 -14.7897 13.0089 GPRESSAVG: 9150000 23.7285 26.1708 -1.10466 26.2363 -14.748 -15.1562 -1.23797 -14.4745 13.122 TIMING: 9150000 CPU: 23798.8, 0.00341458/step Wall: 23798.8, 0.00341458/step, 0.80622 hours remaining, 211.941406 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: 9150000 619.1293 1809.4230 1690.0963 99.0357 -212230.5431 18163.5480 0.0000 0.0000 34595.0644 -155254.2463 300.0263 -189849.3107 -155162.3067 300.1179 -78.0625 -46.6032 561611.7918 7.3053 7.3675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9150000 PRESSURE: 9151000 45.0546 55.9586 -23.2333 55.959 79.9548 215.713 -23.233 215.713 -327.669 GPRESSURE: 9151000 83.9275 112.064 -1.58168 123.539 98.7923 206.622 50.3035 169.023 -276.41 PRESSAVG: 9151000 -4.57977 -4.61015 6.14933 -4.61019 -11.8376 -3.38507 6.14931 -3.38507 4.85629 GPRESSAVG: 9151000 -4.59414 -4.72204 6.11035 -4.45133 -11.8609 -3.62154 6.44248 -3.50714 5.31006 TIMING: 9151000 CPU: 23801.4, 0.00258209/step Wall: 23801.4, 0.00258209/step, 0.608943 hours remaining, 211.941406 MB of memory in use. ENERGY: 9151000 603.1999 1785.9305 1722.0369 99.3472 -212027.4699 18058.1895 0.0000 0.0000 34390.5107 -155368.2553 298.2523 -189758.7660 -155272.5604 298.8797 -67.5533 -31.2299 560799.8828 -3.8537 -3.7150 PRESSURE: 9152000 -84.2928 171.534 -46.8622 171.534 -142.347 -63.0133 -46.8617 -63.0135 426.055 GPRESSURE: 9152000 -21.9954 193.871 15.3192 128.424 -148.501 -20.279 -120.196 -83.3659 451.968 PRESSAVG: 9152000 1.104 -0.658475 -5.34753 -0.658483 -6.32366 1.14066 -5.34753 1.14064 13.266 GPRESSAVG: 9152000 1.16968 -0.0714635 -5.42306 -1.07045 -6.21517 1.55722 -5.07468 0.861445 13.0896 TIMING: 9152000 CPU: 23803.9, 0.00257323/step Wall: 23803.9, 0.00257323/step, 0.606139 hours remaining, 211.941406 MB of memory in use. ENERGY: 9152000 562.1679 1778.7916 1723.8949 91.8945 -212189.1476 18210.3389 0.0000 0.0000 34604.9427 -155217.1171 300.1120 -189822.0598 -155124.0059 299.0325 66.4717 93.8237 561407.3131 2.6821 2.6814 LDB: ============= START OF LOAD BALANCING ============== 23808 LDB: ============== END OF LOAD BALANCING =============== 23808 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23808 LDB: ============= START OF LOAD BALANCING ============== 23808.2 LDB: Largest compute 5842 load 0.027649 is 23.2% of average load 0.119185 LDB: Average compute 0.001347 is 1.1% of average load 0.119185 LDB: TIME 23808.2 LOAD: AVG 0.119185 MAX 0.167787 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 23808.2 LOAD: AVG 0.119185 MAX 0.167787 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 23808.2 LOAD: AVG 0.119185 MAX 0.167787 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23808.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23808.2 PRESSURE: 9153000 24.9212 101.592 73.8526 101.592 46.4197 -8.48607 73.8535 -8.48571 39.8371 GPRESSURE: 9153000 86.7608 62.9333 99.7366 152.142 9.92679 76.2034 -12.6945 -10.6415 110.394 PRESSAVG: 9153000 9.45029 23.2841 1.14366 23.2841 -15.456 20.1201 1.14366 20.1201 11.3058 GPRESSAVG: 9153000 9.55743 23.0678 1.37282 23.4644 -15.6117 20.1021 0.854937 20.3819 11.3792 TIMING: 9153000 CPU: 23806.5, 0.00259146/step Wall: 23806.5, 0.00259146/step, 0.609714 hours remaining, 211.296875 MB of memory in use. ENERGY: 9153000 603.0352 1792.6317 1746.2758 106.9685 -212552.6118 18501.8445 0.0000 0.0000 34336.7615 -155465.0946 297.7862 -189801.8561 -155369.7530 298.9376 37.0593 69.0273 564857.9923 1.7667 1.7750 PRESSURE: 9154000 -257.594 88.0966 -53.0776 88.0972 -345.467 -80.7479 -53.0764 -80.7479 -78.5952 GPRESSURE: 9154000 -213.635 -25.9525 -32.8378 195.819 -264.55 -23.8058 -106.917 -98.1076 -92.4468 PRESSAVG: 9154000 -18.2319 11.8602 23.8206 11.8602 17.5139 -1.69551 23.8206 -1.69551 -1.84391 GPRESSAVG: 9154000 -18.3272 11.8141 23.5497 11.596 17.8876 -1.45693 24.3382 -2.07611 -2.20216 TIMING: 9154000 CPU: 23809.1, 0.00257353/step Wall: 23809.1, 0.00257353/step, 0.604779 hours remaining, 211.296875 MB of memory in use. ENERGY: 9154000 591.9592 1769.9303 1714.0836 120.4320 -211927.2840 17924.9143 0.0000 0.0000 34468.9136 -155337.0510 298.9323 -189805.9646 -155239.3488 299.6283 -227.2186 -190.2109 561863.0809 -0.8540 -0.8806 PRESSURE: 9155000 64.2778 6.95505 -166.403 6.95617 -4.57155 83.4812 -166.404 83.4815 194.432 GPRESSURE: 9155000 36.3895 63.705 -158.379 -2.65069 125.435 121.613 -223.452 96.611 198.545 PRESSAVG: 9155000 -54.3373 0.854694 3.7109 0.854699 4.50548 14.8793 3.71088 14.8793 46.016 GPRESSAVG: 9155000 -54.2815 1.39003 4.41452 0.369588 4.24395 14.327 3.03102 15.2444 46.2314 TIMING: 9155000 CPU: 23811.7, 0.00257332/step Wall: 23811.7, 0.00257332/step, 0.604014 hours remaining, 211.296875 MB of memory in use. ENERGY: 9155000 613.3236 1783.6820 1720.4641 97.6834 -212217.6132 18320.3717 0.0000 0.0000 34514.0944 -155167.9940 299.3241 -189682.0883 -155074.2029 299.6873 84.7127 120.1232 561389.4406 -1.2720 -1.2687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9155000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9155000 WRITING COORDINATES TO RESTART FILE AT STEP 9155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9156000 -16.404 -95.0657 77.1405 -95.0655 -75.2875 99.8784 77.1407 99.8789 163.36 GPRESSURE: 9156000 -21.8474 -95.1408 29.4914 -185.071 -75.3977 117.183 116.749 65.9093 271.264 PRESSAVG: 9156000 -18.1752 3.92533 19.8835 3.92528 4.47458 8.39942 19.8835 8.39947 6.19457 GPRESSAVG: 9156000 -18.351 3.19656 19.5569 4.08877 4.4488 8.27863 20.034 8.28576 6.28505 TIMING: 9156000 CPU: 23814.3, 0.00259505/step Wall: 23814.3, 0.00259505/step, 0.608396 hours remaining, 211.296875 MB of memory in use. ENERGY: 9156000 589.0000 1755.4663 1707.2141 94.6061 -212226.9640 18351.6617 0.0000 0.0000 34379.0191 -155349.9968 298.1527 -189729.0158 -155253.1657 299.8614 23.8896 58.0062 560725.2663 -2.5020 -2.5391 LDB: ============= START OF LOAD BALANCING ============== 23818.3 LDB: ============== END OF LOAD BALANCING =============== 23818.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23818.3 LDB: ============= START OF LOAD BALANCING ============== 23818.6 LDB: Largest compute 5842 load 0.027019 is 22.7% of average load 0.119180 LDB: Average compute 0.001343 is 1.1% of average load 0.119180 LDB: TIME 23818.6 LOAD: AVG 0.11918 MAX 0.167449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 23818.6 LOAD: AVG 0.11918 MAX 0.167449 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 23818.6 LOAD: AVG 0.11918 MAX 0.167449 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 23818.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23818.6 PRESSURE: 9157000 37.0179 39.875 97.7734 39.8767 -30.4476 78.6848 97.7726 78.6859 -43.6488 GPRESSURE: 9157000 94.972 46.3701 41.1513 74.9853 22.102 58.5282 129.458 45.2089 -65.6172 PRESSAVG: 9157000 14.3727 -11.26 -13.7303 -11.26 -24.9857 29.3632 -13.7303 29.3632 1.74511 GPRESSAVG: 9157000 14.4948 -11.4277 -13.7072 -10.7247 -25.0852 29.7236 -13.8292 28.935 1.71556 TIMING: 9157000 CPU: 23816.9, 0.0025928/step Wall: 23816.9, 0.0025928/step, 0.607147 hours remaining, 210.785156 MB of memory in use. ENERGY: 9157000 582.4062 1835.2681 1775.8241 105.7759 -212044.2232 18053.1777 0.0000 0.0000 34394.9193 -155296.8518 298.2906 -189691.7712 -155203.6181 299.2856 -12.3595 17.1523 561630.7979 -2.9560 -2.9583 PRESSURE: 9158000 127.794 -101.98 -116.039 -101.981 34.7375 19.4922 -116.04 19.4919 197.615 GPRESSURE: 9158000 176.254 -142.035 -89.4983 -122.981 62.9153 -73.3105 -103.74 45.2573 211.372 PRESSAVG: 9158000 -17.2847 25.3759 -11.7094 25.376 -10.9645 13.8281 -11.7094 13.828 25.9372 GPRESSAVG: 9158000 -17.0088 25.4643 -11.867 25.5292 -11.1924 13.7255 -11.1693 14.1174 26.0336 TIMING: 9158000 CPU: 23819.4, 0.00257402/step Wall: 23819.4, 0.00257402/step, 0.602035 hours remaining, 210.785156 MB of memory in use. ENERGY: 9158000 593.8592 1768.5582 1722.6645 104.1281 -212217.5906 18392.5374 0.0000 0.0000 34656.8760 -154978.9671 300.5624 -189635.8431 -154881.3340 299.3668 120.0488 150.1804 561911.1871 -0.7707 -0.7225 PRESSURE: 9159000 237.685 199.131 -14.9429 199.13 54.0631 30.6153 -14.9428 30.6162 -217.515 GPRESSURE: 9159000 291.66 152.706 77.6108 209.819 74.5553 53.6921 -104 -7.60708 -186.759 PRESSAVG: 9159000 5.38207 -8.05865 21.8009 -8.05865 27.1301 36.5257 21.8009 36.5258 -18.7984 GPRESSAVG: 9159000 5.36717 -7.70256 21.5544 -8.34102 26.8197 36.5975 21.257 36.3471 -18.8433 TIMING: 9159000 CPU: 23822, 0.00257404/step Wall: 23822, 0.00257404/step, 0.601324 hours remaining, 210.785156 MB of memory in use. ENERGY: 9159000 607.9996 1811.8392 1725.0929 104.4950 -212062.8835 18251.9905 0.0000 0.0000 34595.6181 -154965.8482 300.0311 -189561.4662 -154875.8163 300.4233 24.7442 59.8187 561356.0186 4.5713 4.4479 PRESSURE: 9160000 288.804 4.79383 -0.607009 4.79538 4.67599 50.6478 -0.606723 50.6474 57.1654 GPRESSURE: 9160000 285.259 25.6443 134.012 43.6708 66.0621 71.57 -37.2357 20.1457 90.2937 PRESSAVG: 9160000 41.4556 -0.435023 -22.2037 -0.435008 -33.9356 13.1797 -22.2037 13.1797 0.136352 GPRESSAVG: 9160000 41.4304 -0.589412 -21.9303 -0.30926 -33.8764 13.1405 -21.8745 13.3896 0.0282389 TIMING: 9160000 CPU: 23824.6, 0.00257217/step Wall: 23824.6, 0.00257217/step, 0.600173 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: 9160000 590.3526 1774.8979 1697.2357 114.2353 -212033.9628 18224.5639 0.0000 0.0000 34384.1245 -155248.5528 298.1970 -189632.6773 -155157.1939 299.8374 116.8819 147.2049 560551.5500 2.5521 2.5274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9160000 WRITING COORDINATES TO DCD FILE MD.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 ============== 23828.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23828.8 LDB: =============== DONE WITH MIGRATION ================ 23828.8 LDB: ============= START OF LOAD BALANCING ============== 23829.1 LDB: Largest compute 5842 load 0.028497 is 23.9% of average load 0.119139 LDB: Average compute 0.001341 is 1.1% of average load 0.119139 LDB: TIME 23829.1 LOAD: AVG 0.119139 MAX 0.167955 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 23829.1 LOAD: AVG 0.119139 MAX 0.167955 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 23829.1 LOAD: AVG 0.119139 MAX 0.167955 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: ============== END OF LOAD BALANCING =============== 23829.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23829.1 PRESSURE: 9161000 -85.5461 -74.4541 -275.245 -74.4549 -73.2189 54.4073 -275.245 54.4087 70.9091 GPRESSURE: 9161000 -103.389 -55.9325 -290.249 -118.258 5.60199 51.1766 -220.471 116.252 107.494 PRESSAVG: 9161000 19.6408 -3.50603 -34.217 -3.50603 -23.8844 24.6912 -34.217 24.6912 -9.45197 GPRESSAVG: 9161000 19.6073 -3.40046 -34.7763 -3.33921 -23.7706 24.7588 -34.1453 24.4127 -9.42926 TIMING: 9161000 CPU: 23827.3, 0.00276409/step Wall: 23827.3, 0.00276409/step, 0.644187 hours remaining, 211.296875 MB of memory in use. ENERGY: 9161000 610.8003 1782.5197 1721.8579 105.5379 -212132.9295 18175.7319 0.0000 0.0000 34510.5246 -155225.9572 299.2932 -189736.4818 -155131.4864 299.7593 -29.2853 3.2358 563036.7278 -4.5652 -4.5309 PRESSURE: 9162000 115.802 -222.732 23.6283 -222.733 52.0478 80.4811 23.6286 80.4815 80.9386 GPRESSURE: 9162000 148.255 -209.295 108.584 -131.596 93.064 70.0919 8.28338 142.085 107.43 PRESSAVG: 9162000 -24.4252 1.4713 4.96486 1.47133 52.0361 -13.3998 4.96484 -13.3998 -19.2028 GPRESSAVG: 9162000 -24.3877 1.43388 5.47182 1.1778 51.9513 -13.7021 4.65218 -12.9378 -19.2428 TIMING: 9162000 CPU: 23829.9, 0.00257477/step Wall: 23829.9, 0.00257477/step, 0.599348 hours remaining, 211.296875 MB of memory in use. ENERGY: 9162000 602.5220 1822.2605 1713.4935 101.9412 -212209.4999 18261.5457 0.0000 0.0000 34480.5904 -155227.1466 299.0336 -189707.7369 -155133.4691 299.4133 82.9296 116.2495 561013.6983 2.8027 2.7736 PRESSURE: 9163000 -49.8852 -49.4442 -64.1319 -49.4439 -39.2985 -76.4815 -64.1302 -76.4817 107.203 GPRESSURE: 9163000 -16.1928 31.3351 -51.9622 -56.0491 23.0965 -57.4154 -44.0172 -114.204 101.595 PRESSAVG: 9163000 1.29362 -9.38966 -25.6502 -9.38966 -73.6169 8.68031 -25.6502 8.68035 71.5858 GPRESSAVG: 9163000 1.0867 -9.18979 -26.3146 -9.43267 -73.5223 8.57335 -25.5522 8.73043 71.6756 TIMING: 9163000 CPU: 23832.5, 0.00256944/step Wall: 23832.5, 0.00256944/step, 0.597395 hours remaining, 211.296875 MB of memory in use. ENERGY: 9163000 613.2876 1859.8383 1744.0077 108.1174 -212471.9074 18287.5920 0.0000 0.0000 34537.0560 -155322.0085 299.5233 -189859.0644 -155231.5366 299.6478 6.0064 36.1663 562325.0664 -0.2458 -0.2533 PRESSURE: 9164000 102.493 165.138 105.983 165.138 14.5403 28.364 105.982 28.3638 -77.5667 GPRESSURE: 9164000 168.788 235.177 151.388 106.15 -29.7789 39.4525 91.2527 35.1239 1.395 PRESSAVG: 9164000 -24.9921 -19.0939 36.2499 -19.0939 8.05582 -12.9687 36.2498 -12.9687 28.9669 GPRESSAVG: 9164000 -24.7784 -19.0512 36.2824 -19.4137 7.70056 -12.6077 36.3249 -12.9939 28.7113 TIMING: 9164000 CPU: 23835.1, 0.00256933/step Wall: 23835.1, 0.00256933/step, 0.596656 hours remaining, 211.296875 MB of memory in use. ENERGY: 9164000 600.4774 1821.9466 1745.9060 97.9083 -212652.3886 18383.3617 0.0000 0.0000 34638.4818 -155364.3068 300.4029 -190002.7887 -155264.7563 299.1888 13.1556 46.8013 561558.5460 4.0102 3.8778 LDB: ============= START OF LOAD BALANCING ============== 23839.1 LDB: ============== END OF LOAD BALANCING =============== 23839.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23839.1 LDB: ============= START OF LOAD BALANCING ============== 23839.4 LDB: Largest compute 5842 load 0.027725 is 23.2% of average load 0.119252 LDB: Average compute 0.001345 is 1.1% of average load 0.119252 LDB: TIME 23839.4 LOAD: AVG 0.119252 MAX 0.168505 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 23839.4 LOAD: AVG 0.119252 MAX 0.168505 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 23839.4 LOAD: AVG 0.119252 MAX 0.168505 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23839.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23839.4 PRESSURE: 9165000 137.728 -130.209 4.39258 -130.209 -49.1535 -100.088 4.39299 -100.087 -137.41 GPRESSURE: 9165000 127.288 -84.1915 -4.82207 -110.906 16.4798 -67.2979 82.3277 -85.8426 -103.843 PRESSAVG: 9165000 -6.21755 -9.861 5.29018 -9.86096 -4.30204 8.12349 5.29017 8.1235 16.9283 GPRESSAVG: 9165000 -6.41059 -9.78409 5.68661 -9.56136 -4.51698 7.93078 4.44366 7.92256 17.0632 TIMING: 9165000 CPU: 23837.7, 0.00259036/step Wall: 23837.7, 0.00259036/step, 0.600819 hours remaining, 210.785156 MB of memory in use. ENERGY: 9165000 617.3457 1786.0674 1755.6624 98.0665 -212494.0523 18286.7729 0.0000 0.0000 34414.4092 -155535.7281 298.4596 -189950.1373 -155443.8687 298.2229 -16.2785 13.3082 562650.1391 2.1362 2.0452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9165000 WRITING COORDINATES TO DCD FILE MD.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 15.7645 36.4329 -36.6478 36.4327 -48.3874 42.0604 -36.6479 42.059 -203.871 GPRESSURE: 9166000 0.356317 28.0039 -12.5734 61.8416 -1.28001 85.6574 -146.549 5.25369 -146.863 PRESSAVG: 9166000 16.9388 -2.02772 -12.99 -2.02775 -5.47715 31.1986 -12.9901 31.1986 -7.62922 GPRESSAVG: 9166000 16.5046 -1.95704 -13.4295 -1.989 -5.11187 31.1811 -12.4457 31.0461 -7.69749 TIMING: 9166000 CPU: 23840.6, 0.00297412/step Wall: 23840.6, 0.00297412/step, 0.689004 hours remaining, 210.785156 MB of memory in use. ENERGY: 9166000 573.0500 1742.0259 1740.3150 108.3769 -212604.7821 18201.4867 0.0000 0.0000 34531.3188 -155708.2089 299.4735 -190239.5277 -155617.8548 298.3098 -78.8313 -49.2622 561394.7902 1.2775 1.2318 PRESSURE: 9167000 -0.468664 78.4321 66.0662 78.4311 -109.672 72.2049 66.0659 72.2039 -103.969 GPRESSURE: 9167000 57.1046 111.661 73.6326 -2.31943 -89.8074 147.464 80.8186 15.2001 -62.4854 PRESSAVG: 9167000 16.4653 14.3793 7.412 14.3794 -16.8813 10.5667 7.412 10.5667 9.79948 GPRESSAVG: 9167000 16.6367 14.1806 8.15009 14.9783 -16.9819 10.6332 7.16182 10.6791 9.90591 TIMING: 9167000 CPU: 23843.2, 0.00257573/step Wall: 23843.2, 0.00257573/step, 0.595995 hours remaining, 210.785156 MB of memory in use. ENERGY: 9167000 597.3842 1822.3431 1730.1745 94.4205 -212484.1450 18122.6335 0.0000 0.0000 34260.1331 -155857.0561 297.1216 -190117.1893 -155767.5293 297.5839 -71.3697 -31.7294 559169.6254 3.1278 3.1869 PRESSURE: 9168000 -73.8296 70.2572 23.428 70.2583 -237.438 -122.448 23.427 -122.448 149.096 GPRESSURE: 9168000 -47.5 59.9769 35.8983 59.2508 -142.857 -86.8681 -53.4002 -159.867 135.441 PRESSAVG: 9168000 -7.28004 -6.16095 -10.9925 -6.16097 -26.3223 -5.69547 -10.9925 -5.6955 42.3666 GPRESSAVG: 9168000 -7.30785 -5.7336 -11.1928 -6.7316 -26.0873 -5.56627 -10.8469 -5.84152 42.2444 TIMING: 9168000 CPU: 23845.8, 0.00257979/step Wall: 23845.8, 0.00257979/step, 0.596217 hours remaining, 210.785156 MB of memory in use. ENERGY: 9168000 600.2134 1812.6827 1738.1433 103.9067 -212221.1784 18300.6229 0.0000 0.0000 34364.4724 -155301.1371 298.0265 -189665.6095 -155211.6542 298.6628 -54.0572 -18.3053 561122.9820 2.9214 2.9498 LDB: ============= START OF LOAD BALANCING ============== 23849.8 LDB: ============== END OF LOAD BALANCING =============== 23849.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23849.8 LDB: ============= START OF LOAD BALANCING ============== 23850.1 LDB: Largest compute 5842 load 0.027047 is 22.7% of average load 0.119196 LDB: Average compute 0.001342 is 1.1% of average load 0.119196 LDB: TIME 23850.1 LOAD: AVG 0.119196 MAX 0.167805 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 23850.1 LOAD: AVG 0.119196 MAX 0.167805 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 23850.1 LOAD: AVG 0.119196 MAX 0.167805 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23850.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23850.1 PRESSURE: 9169000 -164.334 62.5374 60.3488 62.5369 -208.02 121.93 60.3487 121.931 -175.109 GPRESSURE: 9169000 -95.305 138.112 135.074 21.9971 -196.221 148.658 -13.9097 121.39 -152.053 PRESSAVG: 9169000 -24.9593 28.4889 12.5862 28.4889 18.1465 8.69977 12.5862 8.69976 -12.0868 GPRESSAVG: 9169000 -25.4504 28.2829 12.3509 28.4488 18.2247 8.6765 12.4675 9.26411 -11.8685 TIMING: 9169000 CPU: 23848.4, 0.00258572/step Wall: 23848.4, 0.00258572/step, 0.596871 hours remaining, 210.785156 MB of memory in use. ENERGY: 9169000 600.4616 1809.2169 1720.5010 102.0096 -212216.1619 18110.9544 0.0000 0.0000 34430.3538 -155442.6645 298.5979 -189873.0183 -155350.7241 299.1039 -182.4877 -147.8597 563745.6642 -6.2999 -6.3647 WRITING COORDINATES TO DCD FILE MD.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: 9170000 191.042 108.03 1.32665 108.03 61.9615 -69.7842 1.32589 -69.7848 38.9992 GPRESSURE: 9170000 238.834 168.433 39.1101 35.1596 89.9575 -64.1875 -6.58095 -102.783 53.9502 PRESSAVG: 9170000 5.69106 6.94256 52.6298 6.94254 -2.29094 47.9616 52.6298 47.9616 -4.41319 GPRESSAVG: 9170000 6.42671 6.86372 52.6849 6.91122 -2.65114 47.9856 52.9893 47.8891 -4.80027 TIMING: 9170000 CPU: 23851, 0.00259759/step Wall: 23851, 0.00259759/step, 0.598889 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: 9170000 596.7715 1809.1424 1728.5525 103.2866 -212152.6540 18236.1764 0.0000 0.0000 34219.1868 -155459.5377 296.7665 -189678.7245 -155364.0562 298.9219 97.3343 127.5806 561113.7558 -0.3377 -0.3416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9170000 PRESSURE: 9171000 24.7458 81.6662 -26.5469 81.6677 22.2835 -23.7516 -26.5475 -23.7543 -76.9282 GPRESSURE: 9171000 57.1108 101.77 20.3552 90.37 27.0211 -29.7201 -56.3401 -28.2027 -24.5802 PRESSAVG: 9171000 29.2259 -7.41137 -3.00091 -7.41137 -31.1248 8.90985 -3.00094 8.90979 12.5196 GPRESSAVG: 9171000 28.9073 -7.46963 -3.22439 -7.03418 -31.2038 8.51077 -3.41872 8.96318 12.8796 TIMING: 9171000 CPU: 23853.5, 0.00258038/step Wall: 23853.5, 0.00258038/step, 0.594205 hours remaining, 210.785156 MB of memory in use. ENERGY: 9171000 588.3579 1802.2869 1744.1230 105.1572 -212137.9441 18096.6601 0.0000 0.0000 34295.5228 -155505.8363 297.4286 -189801.3591 -155412.1304 298.7031 -9.9663 19.8506 560223.3312 3.5402 3.5277 PRESSURE: 9172000 61.5664 0.937954 69.2712 0.937894 179.29 -77.0557 69.2712 -77.0551 177.174 GPRESSURE: 9172000 90.197 18.6641 104.27 -61.2362 186.708 -38.1355 -27.286 -85.9496 233.296 PRESSAVG: 9172000 3.06905 3.63087 10.8727 3.63087 15.8407 14.1007 10.8726 14.1007 -16.8399 GPRESSAVG: 9172000 3.14077 3.61005 10.9513 3.51945 16.0395 14.6871 10.8646 13.5797 -17.1094 TIMING: 9172000 CPU: 23856.1, 0.00257642/step Wall: 23856.1, 0.00257642/step, 0.592577 hours remaining, 210.785156 MB of memory in use. ENERGY: 9172000 578.0530 1844.2050 1724.1296 90.4137 -212315.9333 18445.8094 0.0000 0.0000 34371.0154 -155262.3073 298.0833 -189633.3227 -155173.1578 298.7330 139.3435 170.0669 561047.5892 0.6900 0.6903 LDB: ============= START OF LOAD BALANCING ============== 23860.2 LDB: ============== END OF LOAD BALANCING =============== 23860.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23860.2 LDB: ============= START OF LOAD BALANCING ============== 23860.4 LDB: Largest compute 5841 load 0.026313 is 22.1% of average load 0.119216 LDB: Average compute 0.001339 is 1.1% of average load 0.119216 LDB: TIME 23860.4 LOAD: AVG 0.119216 MAX 0.166656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 23860.4 LOAD: AVG 0.119216 MAX 0.166656 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 23860.4 LOAD: AVG 0.119216 MAX 0.166656 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23860.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23860.4 PRESSURE: 9173000 138.747 -49.1102 -78.7691 -49.1102 83.4536 -20.2098 -78.7688 -20.2092 -192.843 GPRESSURE: 9173000 103.85 -41.0278 -74.8289 -86.5476 133.958 23.3512 -127.851 -58.5445 -94.3808 PRESSAVG: 9173000 11.7715 17.3655 15.6831 17.3655 -20.4267 -7.09796 15.6832 -7.09793 16.1898 GPRESSAVG: 9173000 11.6797 17.2071 15.9948 16.9698 -20.2022 -7.26699 15.3195 -7.00144 16.2131 TIMING: 9173000 CPU: 23858.7, 0.00259099/step Wall: 23858.7, 0.00259099/step, 0.595207 hours remaining, 211.554688 MB of memory in use. ENERGY: 9173000 591.3132 1828.0710 1711.3992 92.4081 -212422.9765 18283.4396 0.0000 0.0000 34468.0302 -155448.3152 298.9246 -189916.3453 -155357.6449 299.2250 9.7858 47.8092 561384.1260 2.5115 2.5635 PRESSURE: 9174000 20.8337 -49.9813 58.8078 -49.9809 15.9931 132.11 58.8077 132.11 -81.3171 GPRESSURE: 9174000 42.5358 -12.7561 208.437 -83.6371 -11.6903 114.592 -54.7644 195.394 16.9689 PRESSAVG: 9174000 12.9919 -0.884008 -20.9971 -0.884029 4.5454 -13.069 -20.9971 -13.069 -13.7632 GPRESSAVG: 9174000 13.0629 -0.853354 -21.2134 -0.670131 4.38154 -12.6948 -20.8351 -12.9818 -13.6748 TIMING: 9174000 CPU: 23861.3, 0.0025753/step Wall: 23861.3, 0.0025753/step, 0.590889 hours remaining, 211.625000 MB of memory in use. ENERGY: 9174000 585.2899 1785.4827 1725.6768 111.3691 -212572.8943 18264.3548 0.0000 0.0000 34352.5640 -155748.1570 297.9232 -190100.7209 -155651.3743 298.5234 -14.8301 15.9381 561495.2094 1.2581 1.2565 PRESSURE: 9175000 -198.94 118.103 73.5103 118.104 -164.278 20.7424 73.5095 20.7413 -121.958 GPRESSURE: 9175000 -81.3081 102.371 15.9101 92.0969 -173.879 -30.5513 141.356 -26.6049 -129.974 PRESSAVG: 9175000 -24.6163 -15.5404 -3.88874 -15.5404 49.5778 35.9187 -3.88877 35.9187 -15.3985 GPRESSAVG: 9175000 -24.2885 -15.2136 -4.08308 -15.7619 49.5224 35.1576 -3.76687 35.7139 -15.4763 TIMING: 9175000 CPU: 23863.9, 0.00258081/step Wall: 23863.9, 0.00258081/step, 0.591435 hours remaining, 211.625000 MB of memory in use. ENERGY: 9175000 585.3630 1835.5961 1675.1445 102.1374 -212412.2459 18041.6184 0.0000 0.0000 34467.8746 -155704.5120 298.9233 -190172.3866 -155604.8090 298.2708 -161.7256 -128.3871 561885.1947 3.1877 3.2525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9175000 WRITING COORDINATES TO DCD FILE MD.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 179.909 -116.787 202.518 -116.787 8.88987 -101.619 202.516 -101.618 -79.9705 GPRESSURE: 9176000 185.842 -55.4454 127.041 -161.178 19.1284 -109.03 250.262 -64.9624 9.62973 PRESSAVG: 9176000 -3.7883 3.12699 -40.6096 3.12703 27.1974 -2.96715 -40.6096 -2.96713 -8.29179 GPRESSAVG: 9176000 -4.16873 2.88489 -40.4884 3.3374 27.4131 -2.71957 -40.586 -2.72843 -8.12307 TIMING: 9176000 CPU: 23866.5, 0.00263931/step Wall: 23866.5, 0.00263931/step, 0.604108 hours remaining, 211.625000 MB of memory in use. ENERGY: 9176000 607.6761 1751.1790 1704.4688 94.7295 -212127.7947 18274.9683 0.0000 0.0000 34383.7603 -155311.0127 298.1938 -189694.7730 -155215.1181 299.2334 36.2760 71.5335 561196.2324 5.0391 5.0404 LDB: ============= START OF LOAD BALANCING ============== 23870.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23870.5 LDB: =============== DONE WITH MIGRATION ================ 23870.5 LDB: ============= START OF LOAD BALANCING ============== 23870.8 LDB: Largest compute 5841 load 0.025823 is 21.7% of average load 0.119198 LDB: Average compute 0.001335 is 1.1% of average load 0.119198 LDB: TIME 23870.8 LOAD: AVG 0.119198 MAX 0.171101 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 23870.8 LOAD: AVG 0.119198 MAX 0.171101 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: TIME 23870.8 LOAD: AVG 0.119198 MAX 0.171101 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: ============== END OF LOAD BALANCING =============== 23870.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23870.8 PRESSURE: 9177000 -355.264 -131.842 -35.5279 -131.841 -248.163 -30.5781 -35.5281 -30.5771 -30.7245 GPRESSURE: 9177000 -329.869 -179.523 -54.7781 17.9676 -217.761 -96.4851 -27.5085 -14.242 7.97258 PRESSAVG: 9177000 12.0597 -4.7643 4.24627 -4.76427 26.9335 7.03667 4.2463 7.0367 -31.5594 GPRESSAVG: 9177000 12.1907 -4.98419 3.92 -4.62689 26.6911 6.99933 4.53036 7.09853 -31.5723 TIMING: 9177000 CPU: 23869.1, 0.00258401/step Wall: 23869.1, 0.00258401/step, 0.590734 hours remaining, 211.093750 MB of memory in use. ENERGY: 9177000 646.3524 1864.3516 1722.3911 90.3191 -211704.5175 17918.1001 0.0000 0.0000 34390.9877 -155072.0155 298.2565 -189463.0032 -154981.7376 299.7960 -211.3840 -179.8859 563797.1168 2.4779 2.4365 PRESSURE: 9178000 -60.7149 -154.868 -8.18431 -154.868 -34.6172 -27.2357 -8.1835 -27.236 -43.8225 GPRESSURE: 9178000 -30.4547 -45.8573 83.0512 -262.798 37.9286 16.3795 -64.8972 -91.0354 -45.4498 PRESSAVG: 9178000 -0.177601 -20.9069 28.8184 -20.9069 7.73151 -7.64721 28.8184 -7.64721 -11.2625 GPRESSAVG: 9178000 0.00792229 -20.5477 29.0858 -21.4895 7.89865 -7.41436 28.7144 -8.24206 -11.4958 TIMING: 9178000 CPU: 23871.7, 0.00257982/step Wall: 23871.7, 0.00257982/step, 0.589058 hours remaining, 211.292969 MB of memory in use. ENERGY: 9178000 599.1382 1836.3270 1736.6639 88.1940 -211811.3241 18072.2312 0.0000 0.0000 34449.2749 -155029.4949 298.7620 -189478.7699 -154930.7696 300.3091 -46.3849 -12.6586 562373.6663 -1.2362 -1.1964 PRESSURE: 9179000 -208.15 -125.175 -157.412 -125.177 -26.6437 -70.3362 -157.413 -70.3367 434.203 GPRESSURE: 9179000 -183.898 -53.6881 -178.093 -174.57 37.959 -93.5133 -74.5297 1.37933 453.793 PRESSAVG: 9179000 25.9582 23.5175 -21.8815 23.5175 -50.3368 6.81603 -21.8815 6.816 31.6977 GPRESSAVG: 9179000 25.9773 23.7979 -21.725 23.3299 -50.3515 6.79798 -22.0099 6.71017 31.7215 TIMING: 9179000 CPU: 23874.2, 0.00257475/step Wall: 23874.2, 0.00257475/step, 0.587187 hours remaining, 211.292969 MB of memory in use. ENERGY: 9179000 619.6674 1824.4604 1737.7804 105.5302 -213081.9565 18562.3700 0.0000 0.0000 34565.0306 -155667.1173 299.7659 -190232.1480 -155561.3487 299.4354 66.4699 102.6179 560599.7653 2.4397 2.4491 WRITING VELOCITIES TO RESTART FILE AT STEP 9180000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9180000 WRITING COORDINATES TO RESTART FILE AT STEP 9180000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9180000 -197.515 4.56539 234.314 4.56531 -87.2137 82.5519 234.315 82.5523 -72.7802 GPRESSURE: 9180000 -166.596 -34.731 273.873 44.0246 2.23614 69.6789 244.571 28.8635 -90.4498 PRESSAVG: 9180000 17.7188 -4.40392 -1.32988 -4.40393 -16.8659 16.9705 -1.32991 16.9705 -8.4125 GPRESSAVG: 9180000 17.4248 -5.37277 -1.35765 -3.6185 -16.3598 16.8479 -1.33318 17.0916 -8.69873 TIMING: 9180000 CPU: 23876.9, 0.00260602/step Wall: 23876.9, 0.00260602/step, 0.593594 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: 9180000 611.2372 1869.7842 1705.3070 92.7010 -211813.5418 18181.4099 0.0000 0.0000 34373.4550 -154979.6477 298.1044 -189353.1026 -154883.6276 299.4554 -119.1697 -84.9364 563224.6159 -2.5199 -2.5446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9180000 LDB: ============= START OF LOAD BALANCING ============== 23880.9 LDB: ============== END OF LOAD BALANCING =============== 23880.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23880.9 LDB: ============= START OF LOAD BALANCING ============== 23881.2 LDB: Largest compute 5841 load 0.026788 is 22.5% of average load 0.119141 LDB: Average compute 0.001333 is 1.1% of average load 0.119141 LDB: TIME 23881.2 LOAD: AVG 0.119141 MAX 0.170943 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 23881.2 LOAD: AVG 0.119141 MAX 0.170943 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: TIME 23881.2 LOAD: AVG 0.119141 MAX 0.170943 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23881.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23881.2 PRESSURE: 9181000 141.463 -100.334 -82.6082 -100.336 -188.689 91.48 -82.6078 91.4799 36.6151 GPRESSURE: 9181000 115.63 -45.851 -60.4534 -114.209 -107.118 81.7344 -67.1324 109.463 86.8153 PRESSAVG: 9181000 -5.20533 -28.8388 7.53607 -28.8388 -12.3731 -9.02997 7.53605 -9.02997 31.8153 GPRESSAVG: 9181000 -4.96137 -28.1146 7.5752 -29.3051 -12.8467 -8.55503 7.45021 -9.09977 32.2036 TIMING: 9181000 CPU: 23879.4, 0.00258993/step Wall: 23879.4, 0.00258993/step, 0.589209 hours remaining, 211.097656 MB of memory in use. ENERGY: 9181000 553.1583 1815.2767 1708.9413 99.5130 -212281.5120 18086.7533 0.0000 0.0000 34538.2508 -155479.6187 299.5336 -190017.8694 -155389.1268 299.9458 -3.5372 31.7758 560296.8104 4.7456 4.7985 PRESSURE: 9182000 39.1137 129.181 -72.506 129.179 -28.9789 142.316 -72.5064 142.317 -134.97 GPRESSURE: 9182000 68.6718 157.971 -76.3787 100.347 8.14706 170.962 -99.7778 143.446 -98.8935 PRESSAVG: 9182000 11.1922 10.4775 0.520235 10.4775 -8.11052 -1.96629 0.520181 -1.96636 3.20412 GPRESSAVG: 9182000 11.0124 10.6373 0.612785 10.4073 -7.77179 -2.55545 0.764586 -1.27094 3.07334 TIMING: 9182000 CPU: 23882, 0.0025698/step Wall: 23882, 0.0025698/step, 0.583916 hours remaining, 211.300781 MB of memory in use. ENERGY: 9182000 576.8623 1767.9740 1732.4713 109.5211 -212142.0199 18048.1070 0.0000 0.0000 34444.3885 -155462.6958 298.7196 -189907.0843 -155366.9241 299.0636 -41.6116 -7.3582 561476.6806 2.0953 2.1046 PRESSURE: 9183000 48.1678 -11.9552 49.2811 -11.9564 26.0876 156.789 49.2801 156.789 106.458 GPRESSURE: 9183000 133.383 -64.0392 146.941 49.4926 22.3454 188.296 -26.8449 154.249 120.458 PRESSAVG: 9183000 39.1201 -48.7682 5.14599 -48.7681 -9.89007 -6.39113 5.14601 -6.39116 -24.4502 GPRESSAVG: 9183000 39.0954 -48.6156 5.01789 -48.9351 -9.89579 -6.18115 4.81399 -6.69312 -24.4948 TIMING: 9183000 CPU: 23884.6, 0.00257733/step Wall: 23884.6, 0.00257733/step, 0.58491 hours remaining, 211.300781 MB of memory in use. ENERGY: 9183000 617.6136 1780.6860 1739.9359 94.1823 -212844.3695 18572.0972 0.0000 0.0000 34521.2393 -155518.6150 299.3861 -190039.8544 -155422.8684 298.8935 60.2378 92.0622 560717.3928 1.5933 1.5683 PRESSURE: 9184000 -160.042 -96.6916 76.6712 -96.691 -132.704 -16.1725 76.6713 -16.171 -243.128 GPRESSURE: 9184000 -119.575 -153.03 60.7536 -85.4408 -119.088 30.1691 112.044 -19.5213 -203.9 PRESSAVG: 9184000 11.5681 -10.9432 -0.00402567 -10.9432 -4.45199 -0.723687 -0.00400917 -0.723698 -13.813 GPRESSAVG: 9184000 11.6489 -10.8177 0.051383 -10.7479 -4.41832 -0.350818 0.165107 -1.18998 -14.0617 TIMING: 9184000 CPU: 23887.2, 0.00257975/step Wall: 23887.2, 0.00257975/step, 0.584743 hours remaining, 211.300781 MB of memory in use. ENERGY: 9184000 599.4232 1742.4428 1738.1171 92.0621 -212247.1359 17996.7577 0.0000 0.0000 34424.0571 -155654.2759 298.5433 -190078.3330 -155566.6925 298.4916 -178.6246 -147.5209 560222.5568 -2.2323 -2.2770 LDB: ============= START OF LOAD BALANCING ============== 23891.2 LDB: ============== END OF LOAD BALANCING =============== 23891.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23891.2 LDB: ============= START OF LOAD BALANCING ============== 23891.5 LDB: Largest compute 5841 load 0.025146 is 21.1% of average load 0.119267 LDB: Average compute 0.001330 is 1.1% of average load 0.119267 LDB: TIME 23891.5 LOAD: AVG 0.119267 MAX 0.170771 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 23891.5 LOAD: AVG 0.119267 MAX 0.170771 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.66 MB LDB: TIME 23891.5 LOAD: AVG 0.119267 MAX 0.170771 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23891.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23891.5 WRITING COORDINATES TO DCD FILE MD.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: 9185000 77.5736 -187.325 -92.31 -187.326 -102.033 10.3173 -92.3096 10.3172 103.808 GPRESSURE: 9185000 69.7031 -262.731 -181.209 -200.486 -58.7704 28.1236 -90.4499 -50.3298 153.7 PRESSAVG: 9185000 -2.04887 12.4094 -2.98016 12.4094 35.0288 20.5865 -2.98019 20.5865 -30.8301 GPRESSAVG: 9185000 -2.27774 12.1803 -3.18082 12.304 35.2633 20.7333 -2.34929 20.9948 -30.8702 TIMING: 9185000 CPU: 23889.8, 0.00261124/step Wall: 23889.8, 0.00261124/step, 0.591155 hours remaining, 212.253906 MB of memory in use. ENERGY: 9185000 587.7715 1757.1935 1711.6506 106.0602 -212871.9763 18414.7819 0.0000 0.0000 34419.7663 -155874.7522 298.5061 -190294.5185 -155777.1290 297.8048 26.4494 54.8776 561903.2816 0.7166 0.7051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9185000 PRESSURE: 9186000 -45.9445 7.08073 -183.442 7.08008 38.8851 105.487 -183.441 105.487 34.1525 GPRESSURE: 9186000 -38.5941 35.9558 -206.027 29.1575 168.73 77.6446 -161.541 93.0372 -7.9345 PRESSAVG: 9186000 -9.62576 24.0379 -37.0459 24.0379 -13.0744 8.06238 -37.0459 8.06236 29.1248 GPRESSAVG: 9186000 -9.63824 24.1742 -37.3751 23.9996 -13.4254 7.54072 -37.2856 8.30451 29.4129 TIMING: 9186000 CPU: 23892.4, 0.00258577/step Wall: 23892.4, 0.00258577/step, 0.584672 hours remaining, 212.253906 MB of memory in use. ENERGY: 9186000 639.1411 1856.0547 1724.7341 99.6838 -212351.8631 18310.6135 0.0000 0.0000 34331.2293 -155390.4067 297.7382 -189721.6359 -155297.1694 298.0508 9.0310 40.7337 562406.8783 2.1416 2.1164 PRESSURE: 9187000 17.4222 41.9906 -3.5888 41.9907 -8.91703 178.257 -3.58912 178.257 -98.1042 GPRESSURE: 9187000 41.9818 55.8571 121.322 -6.63737 21.791 149.461 -62.4445 255.052 -62.7863 PRESSAVG: 9187000 6.11774 10.0307 -34.0413 10.0306 -6.8019 12.7934 -34.0413 12.7934 3.5805 GPRESSAVG: 9187000 6.05263 9.96578 -33.3929 9.8525 -6.45869 13.4428 -34.1559 11.8956 3.27258 TIMING: 9187000 CPU: 23894.9, 0.00257548/step Wall: 23894.9, 0.00257548/step, 0.581629 hours remaining, 212.253906 MB of memory in use. ENERGY: 9187000 587.9380 1795.2699 1707.1700 93.6472 -212325.4015 18183.9996 0.0000 0.0000 34566.4107 -155390.9660 299.7778 -189957.3767 -155299.4957 299.5316 -29.8663 0.3288 562795.3412 0.9654 0.9555 PRESSURE: 9188000 105.53 -70.1814 -73.0696 -70.1805 275.789 -55.8519 -73.0691 -55.8515 94.2137 GPRESSURE: 9188000 156.392 -160.906 -53.0671 -6.54958 271.404 -35.1023 -67.6237 -77.5922 149.559 PRESSAVG: 9188000 -25.1684 -0.858966 1.77555 -0.85896 20.6739 36.3378 1.77559 36.3378 3.65664 GPRESSAVG: 9188000 -25.2823 -0.904241 1.45422 -0.802893 20.6856 36.3544 1.56504 36.2446 3.81237 TIMING: 9188000 CPU: 23897.5, 0.00257235/step Wall: 23897.5, 0.00257235/step, 0.580208 hours remaining, 212.253906 MB of memory in use. ENERGY: 9188000 600.8579 1751.7400 1703.7468 88.7473 -212261.2939 18349.4431 0.0000 0.0000 34396.7453 -155370.0136 298.3064 -189766.7589 -155268.9248 299.8365 158.5112 192.4518 560304.3014 -0.2793 -0.2614 LDB: ============= START OF LOAD BALANCING ============== 23901.6 LDB: ============== END OF LOAD BALANCING =============== 23901.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23901.6 LDB: ============= START OF LOAD BALANCING ============== 23901.8 LDB: Largest compute 5841 load 0.024416 is 20.5% of average load 0.119213 LDB: Average compute 0.001339 is 1.1% of average load 0.119213 LDB: TIME 23901.8 LOAD: AVG 0.119213 MAX 0.170967 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.418 MB LDB: TIME 23901.8 LOAD: AVG 0.119213 MAX 0.170967 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: TIME 23901.8 LOAD: AVG 0.119213 MAX 0.170967 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23901.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23901.8 PRESSURE: 9189000 42.1381 193.348 -20.9023 193.348 92.7552 63.0436 -20.9028 63.0434 -94.8497 GPRESSURE: 9189000 47.3999 122.374 -72.5047 217.664 133.607 81.0915 -6.69211 158.259 -41.7328 PRESSAVG: 9189000 -23.6798 -17.1947 -1.40136 -17.1947 -2.55307 2.96397 -1.40139 2.96393 38.7987 GPRESSAVG: 9189000 -23.4268 -17.1586 -1.82756 -17.2843 -2.67755 2.60519 -0.953863 3.57749 38.6052 TIMING: 9189000 CPU: 23900.1, 0.00258809/step Wall: 23900.1, 0.00258809/step, 0.583039 hours remaining, 212.066406 MB of memory in use. ENERGY: 9189000 612.5531 1825.0331 1720.6065 90.7058 -212156.1112 18201.2665 0.0000 0.0000 34418.7730 -155287.1732 298.4974 -189705.9462 -155195.2621 299.1423 13.3478 46.4246 562424.6758 4.1886 4.1669 PRESSURE: 9190000 77.3526 -161.681 12.1584 -161.682 -93.9326 -38.5297 12.1574 -38.5291 242.212 GPRESSURE: 9190000 88.1209 -239.303 -25.0373 -95.1285 -58.6756 -86.1589 17.0898 51.4976 301.984 PRESSAVG: 9190000 1.89701 20.3549 -6.89235 20.3549 -24.6996 23.8908 -6.89237 23.8908 15.3993 GPRESSAVG: 9190000 1.47013 20.538 -6.33296 20.0978 -24.6665 24.081 -7.33363 23.7967 15.6011 TIMING: 9190000 CPU: 23902.7, 0.00256941/step Wall: 23902.7, 0.00256941/step, 0.578117 hours remaining, 212.269531 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: 9190000 597.6093 1781.9813 1723.5294 107.2953 -212787.1194 18504.2519 0.0000 0.0000 34573.3215 -155499.1308 299.8378 -190072.4523 -155406.7810 299.1633 75.2105 110.4766 561564.2847 -2.4678 -2.5318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9190000 WRITING COORDINATES TO DCD FILE MD.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 204.029 -197.66 -45.3234 -197.66 -126.648 58.9656 -45.3228 58.9668 4.51864 GPRESSURE: 9191000 281.673 -205.722 -82.3667 -171.566 -115.452 119.841 -26.9793 126.148 -2.96153 PRESSAVG: 9191000 10.208 35.6617 -5.80923 35.6618 7.20708 -0.916618 -5.80921 -0.916625 -18.0808 GPRESSAVG: 9191000 10.4485 35.6965 -6.25164 35.5384 7.39659 -1.01837 -5.66128 -0.663095 -18.4637 TIMING: 9191000 CPU: 23905.3, 0.00262304/step Wall: 23905.3, 0.00262304/step, 0.589455 hours remaining, 212.269531 MB of memory in use. ENERGY: 9191000 608.1887 1804.9764 1714.0468 97.4394 -212756.0068 18486.5825 0.0000 0.0000 34475.0414 -155569.7316 298.9854 -190044.7730 -155486.9800 298.7454 27.2997 54.4200 561607.3823 -0.2219 -0.2062 PRESSURE: 9192000 -263.972 1.24359 87.8774 1.24287 -112.652 152.624 87.8771 152.624 -263.091 GPRESSURE: 9192000 -246.187 60.0733 34.2803 -75.5934 -62.715 238.304 119.793 35.1651 -230.471 PRESSAVG: 9192000 15.8358 -11.7974 -48.1931 -11.7974 -34.567 10.6503 -48.1931 10.6503 6.62811 GPRESSAVG: 9192000 15.5608 -11.6335 -48.1097 -11.358 -34.7208 10.7494 -48.6661 10.8425 6.85216 TIMING: 9192000 CPU: 23907.9, 0.00257085/step Wall: 23907.9, 0.00257085/step, 0.577012 hours remaining, 212.269531 MB of memory in use. ENERGY: 9192000 590.9668 1794.8115 1740.3212 109.6604 -212394.3657 17983.7666 0.0000 0.0000 34558.1558 -155616.6834 299.7062 -190174.8392 -155521.7609 298.4370 -213.2382 -179.7909 562116.8319 -4.0344 -4.1026 LDB: ============= START OF LOAD BALANCING ============== 23911.9 LDB: ============== END OF LOAD BALANCING =============== 23911.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23911.9 LDB: ============= START OF LOAD BALANCING ============== 23912.2 LDB: Largest compute 5842 load 0.027928 is 23.4% of average load 0.119219 LDB: Average compute 0.001339 is 1.1% of average load 0.119219 LDB: TIME 23912.2 LOAD: AVG 0.119219 MAX 0.167742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 23912.2 LOAD: AVG 0.119219 MAX 0.167742 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: TIME 23912.2 LOAD: AVG 0.119219 MAX 0.167742 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.227 MB LDB: ============== END OF LOAD BALANCING =============== 23912.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23912.2 PRESSURE: 9193000 -8.81044 16.6387 -32.9765 16.6379 -120.511 102.117 -32.9756 102.117 -47.9898 GPRESSURE: 9193000 33.6269 50.7769 -21.0614 -17.5953 -73.7525 136.564 -41.8603 72.7148 -52.0379 PRESSAVG: 9193000 -12.348 6.37792 -8.08008 6.37792 -1.287 -8.34233 -8.08007 -8.34234 19.1149 GPRESSAVG: 9193000 -12.1299 6.49979 -8.21216 6.0251 -1.31969 -8.87366 -7.81272 -8.52992 18.8189 TIMING: 9193000 CPU: 23910.5, 0.00258701/step Wall: 23910.5, 0.00258701/step, 0.579921 hours remaining, 210.312500 MB of memory in use. ENERGY: 9193000 626.7170 1736.6380 1743.6118 91.4749 -212908.8508 18405.6041 0.0000 0.0000 34663.3446 -155641.4604 300.6185 -190304.8049 -155547.6256 298.9699 -59.1038 -30.7212 560874.6952 1.8267 1.7898 PRESSURE: 9194000 -207.835 127.752 71.3409 127.753 -332.753 38.1277 71.3409 38.1273 -294.738 GPRESSURE: 9194000 -148.369 140.877 -2.62337 118.41 -320.266 62.4334 19.0205 41.0875 -265.454 PRESSAVG: 9194000 -34.1589 22.5579 11.2124 22.5579 15.9917 19.7061 11.2124 19.7061 38.8597 GPRESSAVG: 9194000 -34.2395 21.8189 11.2108 23.0593 15.9938 19.9281 11.1335 19.9275 38.9983 TIMING: 9194000 CPU: 23913, 0.00257085/step Wall: 23913, 0.00257085/step, 0.575585 hours remaining, 210.312500 MB of memory in use. ENERGY: 9194000 596.6000 1775.0357 1730.9723 104.0863 -211824.8789 17921.0144 0.0000 0.0000 34722.7691 -154974.4010 301.1339 -189697.1702 -154875.4097 299.6430 -278.4422 -244.6965 563120.6034 6.8975 6.9175 PRESSURE: 9195000 -4.50372 -160.491 220.675 -160.49 -14.8718 -68.5628 220.676 -68.5641 -54.1672 GPRESSURE: 9195000 53.9193 -154.488 121.082 -110.253 40.8296 -56.8233 244.323 -80.188 -61.1731 PRESSAVG: 9195000 -11.4379 8.49812 -6.36572 8.49809 -8.45439 -7.33519 -6.36571 -7.33524 14.501 GPRESSAVG: 9195000 -11.3935 9.05886 -6.5008 8.42669 -8.35745 -7.5368 -6.17021 -7.40105 14.3858 TIMING: 9195000 CPU: 23915.6, 0.00258129/step Wall: 23915.6, 0.00258129/step, 0.577206 hours remaining, 210.312500 MB of memory in use. ENERGY: 9195000 610.9816 1826.8012 1731.6199 103.4249 -212149.4511 18204.7271 0.0000 0.0000 34339.4978 -155332.3985 297.8099 -189671.8963 -155243.4733 299.7189 -24.5142 11.1919 562374.0516 -1.7971 -1.7884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9195000 WRITING COORDINATES TO DCD FILE MD.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 111.13 46.2523 -29.2384 46.2518 -14.1263 -7.18616 -29.2393 -7.18821 208.487 GPRESSURE: 9196000 186.878 54.795 -124.493 -13.0692 -27.2478 -35.642 -41.9856 20.6427 262.409 PRESSAVG: 9196000 15.7461 -18.169 26.1224 -18.1689 -5.21329 17.8767 26.1224 17.8767 3.98896 GPRESSAVG: 9196000 15.6608 -18.1938 26.1255 -18.1606 -5.3139 18.0778 26.4835 18.0318 4.47645 TIMING: 9196000 CPU: 23918.2, 0.00262577/step Wall: 23918.2, 0.00262577/step, 0.586423 hours remaining, 210.312500 MB of memory in use. ENERGY: 9196000 613.3926 1774.0133 1732.1696 108.6994 -212543.0254 18436.1195 0.0000 0.0000 34584.1865 -155294.4444 299.9320 -189878.6309 -155213.1236 299.0432 101.8301 140.6794 561476.1106 4.8406 4.9411 LDB: ============= START OF LOAD BALANCING ============== 23922.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23922.3 LDB: =============== DONE WITH MIGRATION ================ 23922.3 LDB: ============= START OF LOAD BALANCING ============== 23922.5 LDB: Largest compute 5841 load 0.025831 is 21.7% of average load 0.119183 LDB: Average compute 0.001337 is 1.1% of average load 0.119183 LDB: TIME 23922.5 LOAD: AVG 0.119183 MAX 0.171526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.344 MB LDB: TIME 23922.5 LOAD: AVG 0.119183 MAX 0.171526 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: TIME 23922.5 LOAD: AVG 0.119183 MAX 0.171526 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23922.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23922.5 PRESSURE: 9197000 -158.597 31.3391 208.574 31.3396 -112.158 13.147 208.575 13.1474 -28.4497 GPRESSURE: 9197000 -128.414 -99.5451 232.472 124.716 -68.4946 135.789 166.639 4.00553 -8.04529 PRESSAVG: 9197000 3.92137 13.7947 12.4119 13.7947 -25.766 17.7487 12.4119 17.7488 10.4927 GPRESSAVG: 9197000 3.80617 13.8142 12.4219 13.4225 -25.5953 17.8887 12.2731 17.5333 10.2868 TIMING: 9197000 CPU: 23920.8, 0.00258971/step Wall: 23920.8, 0.00258971/step, 0.57765 hours remaining, 210.312500 MB of memory in use. ENERGY: 9197000 619.8604 1772.1375 1743.1865 104.2803 -212180.7414 18019.8831 0.0000 0.0000 34628.1032 -155293.2903 300.3129 -189921.3935 -155205.2769 299.1384 -99.7350 -68.3181 560271.5935 -3.7840 -3.8341 PRESSURE: 9198000 114.792 -23.5214 73.9776 -23.5219 -318.389 -147.225 73.978 -147.225 201.233 GPRESSURE: 9198000 139.279 -35.5742 52.0592 -66.0028 -287.654 -181.194 43.9277 -124.933 244.204 PRESSAVG: 9198000 37.882 -2.8159 6.27123 -2.81588 -35.8554 -11.59 6.27125 -11.59 15.727 GPRESSAVG: 9198000 37.9807 -2.45997 6.44145 -3.47531 -35.917 -11.814 6.08635 -11.434 15.614 TIMING: 9198000 CPU: 23923.4, 0.00258398/step Wall: 23923.4, 0.00258398/step, 0.575654 hours remaining, 210.511719 MB of memory in use. ENERGY: 9198000 589.7183 1797.7322 1705.7753 91.3422 -212544.6121 18312.0470 0.0000 0.0000 34614.5781 -155433.4189 300.1956 -190047.9970 -155335.6776 299.2415 -0.7881 31.9429 562770.3016 5.9179 5.8926 PRESSURE: 9199000 48.0372 81.7073 -145.905 81.7061 416.332 -6.76691 -145.905 -6.7673 240.003 GPRESSURE: 9199000 50.4859 36.545 -179.597 122.079 489.003 -15.3856 -155.918 -54.4848 267.825 PRESSAVG: 9199000 27.4783 22.4853 -1.81264 22.4853 3.08264 -12.1942 -1.81265 -12.1941 -9.95411 GPRESSAVG: 9199000 27.3385 22.095 -1.6926 23.138 3.30713 -12.1675 -1.58839 -12.5658 -10.0345 TIMING: 9199000 CPU: 23926, 0.00258345/step Wall: 23926, 0.00258345/step, 0.574817 hours remaining, 210.511719 MB of memory in use. ENERGY: 9199000 606.6076 1787.9623 1720.0610 112.9570 -212913.2036 18679.5831 0.0000 0.0000 34555.7169 -155450.3158 299.6851 -190006.0327 -155357.0104 299.2040 234.7906 269.1049 561814.0824 6.8689 6.8704 PRESSURE: 9200000 116.404 -78.856 54.0429 -78.8559 175.052 18.5495 54.0422 18.5497 45.4364 GPRESSURE: 9200000 167.919 -21.8002 127.322 -44.0523 190.299 52.0302 -7.69087 29.5566 75.8387 PRESSAVG: 9200000 -4.93089 0.143666 -14.3047 0.143666 -20.8871 20.2099 -14.3047 20.2098 22.1036 GPRESSAVG: 9200000 -4.8427 -0.277826 -14.4971 0.0259183 -21.2378 20.2188 -14.3836 20.4264 22.0441 TIMING: 9200000 CPU: 23928.6, 0.00257733/step Wall: 23928.6, 0.00257733/step, 0.572739 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: 9200000 575.2244 1761.9315 1720.4891 95.7925 -212540.1292 18370.9748 0.0000 0.0000 34359.5851 -155656.1319 297.9841 -190015.7169 -155565.7240 299.1948 112.2976 144.6852 562005.7528 -1.2381 -1.3455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9200000 WRITING COORDINATES TO DCD FILE MD.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 ============== 23932.6 LDB: ============== END OF LOAD BALANCING =============== 23932.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23932.6 LDB: ============= START OF LOAD BALANCING ============== 23932.9 LDB: Largest compute 5841 load 0.026705 is 22.4% of average load 0.119136 LDB: Average compute 0.001340 is 1.1% of average load 0.119136 LDB: TIME 23932.9 LOAD: AVG 0.119136 MAX 0.168857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.719 MB LDB: TIME 23932.9 LOAD: AVG 0.119136 MAX 0.168857 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.922 MB LDB: TIME 23932.9 LOAD: AVG 0.119136 MAX 0.168857 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.922 MB LDB: ============== END OF LOAD BALANCING =============== 23932.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23932.9 PRESSURE: 9201000 153.316 176.708 -42.3852 176.708 19.4637 4.93256 -42.3852 4.93216 44.0827 GPRESSURE: 9201000 197.553 191.541 -34.6576 103.007 61.181 -42.728 13.9942 64.251 64.1135 PRESSAVG: 9201000 13.5381 -34.4833 -12.6339 -34.4833 -21.3752 -2.68085 -12.6338 -2.68088 24.9463 GPRESSAVG: 9201000 13.4885 -34.6478 -12.5939 -34.4954 -21.2512 -2.66757 -12.7908 -2.78859 24.8531 TIMING: 9201000 CPU: 23931.2, 0.00261102/step Wall: 23931.2, 0.00261102/step, 0.579501 hours remaining, 211.148438 MB of memory in use. ENERGY: 9201000 595.5126 1790.4409 1726.7940 100.3924 -212265.8259 18289.7892 0.0000 0.0000 34536.1791 -155226.7176 299.5157 -189762.8967 -155141.0248 299.1996 72.2874 107.6159 561861.9954 5.7031 5.6968 PRESSURE: 9202000 -31.3105 -115.96 14.4973 -115.96 -255.342 0.617196 14.4972 0.616116 -93.8079 GPRESSURE: 9202000 -29.0885 -126.494 3.03068 -101.374 -218.176 81.1181 -77.1965 -21.9614 -24.4104 PRESSAVG: 9202000 8.27198 9.57744 -19.2574 9.57745 -11.6129 17.3728 -19.2574 17.3727 8.33362 GPRESSAVG: 9202000 8.29449 9.59346 -19.3365 9.41033 -11.5934 17.4295 -19.1843 17.6641 8.17447 TIMING: 9202000 CPU: 23933.8, 0.00258023/step Wall: 23933.8, 0.00258023/step, 0.571951 hours remaining, 211.218750 MB of memory in use. ENERGY: 9202000 586.0808 1787.1208 1753.7775 98.3469 -212331.8073 17999.0996 0.0000 0.0000 34684.5821 -155422.7995 300.8027 -190107.3816 -155325.9479 299.3311 -126.8200 -90.5584 561050.3199 1.6642 1.6252 PRESSURE: 9203000 -267.67 131.542 -10.7259 131.542 -12.2642 122.247 -10.726 122.248 -145.33 GPRESSURE: 9203000 -194.719 135.503 -3.94757 142.906 25.8009 116.176 10.1895 43.8111 -156.998 PRESSAVG: 9203000 16.1768 26.7367 -10.0915 26.7367 -11.6757 2.60236 -10.0915 2.6024 -19.003 GPRESSAVG: 9203000 16.158 27.3703 -10.2812 27.038 -11.7518 2.81538 -9.8097 2.16027 -18.7723 TIMING: 9203000 CPU: 23936.3, 0.00258075/step Wall: 23936.3, 0.00258075/step, 0.571348 hours remaining, 211.218750 MB of memory in use. ENERGY: 9203000 592.1899 1768.3483 1725.4766 94.6751 -212047.2571 17849.3738 0.0000 0.0000 34540.8679 -155476.3254 299.5563 -190017.1933 -155372.4514 299.2018 -141.7546 -108.6387 560937.3452 -4.8340 -4.7887 PRESSURE: 9204000 26.443 102.062 -39.4448 102.063 -8.16272 2.43618 -39.4433 2.43733 60.74 GPRESSURE: 9204000 49.0643 84.9101 -99.6188 120.048 35.5084 1.35215 -26.3256 -66.8879 85.2565 PRESSAVG: 9204000 -15.4204 -21.8185 -17.9217 -21.8185 13.3543 8.11677 -17.9217 8.1168 11.3779 GPRESSAVG: 9204000 -15.2187 -21.7384 -18.0508 -21.8665 13.2482 7.96478 -17.9238 8.41771 11.2332 TIMING: 9204000 CPU: 23938.9, 0.00257148/step Wall: 23938.9, 0.00257148/step, 0.568584 hours remaining, 211.218750 MB of memory in use. ENERGY: 9204000 595.3689 1751.8239 1737.7001 104.8584 -213018.9051 18525.8936 0.0000 0.0000 34437.6251 -155865.6350 298.6609 -190303.2601 -155770.1487 298.4421 26.3401 56.6098 560198.7428 3.1039 3.0876 LDB: ============= START OF LOAD BALANCING ============== 23942.9 LDB: ============== END OF LOAD BALANCING =============== 23942.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23942.9 LDB: ============= START OF LOAD BALANCING ============== 23943.2 LDB: Largest compute 5841 load 0.024830 is 20.8% of average load 0.119106 LDB: Average compute 0.001339 is 1.1% of average load 0.119106 LDB: TIME 23943.2 LOAD: AVG 0.119106 MAX 0.173311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.953 MB LDB: TIME 23943.2 LOAD: AVG 0.119106 MAX 0.173311 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: TIME 23943.2 LOAD: AVG 0.119106 MAX 0.173311 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.156 MB LDB: ============== END OF LOAD BALANCING =============== 23943.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23943.2 PRESSURE: 9205000 -85.4998 -99.6354 65.1126 -99.637 -66.6711 51.9259 65.1117 51.9249 -269.996 GPRESSURE: 9205000 -27.1009 -20.3001 -7.21911 -19.5356 -63.5796 78.6513 74.18 46.8184 -245.988 PRESSAVG: 9205000 -14.9592 5.28043 -11.2741 5.28043 -26.0189 -20.2182 -11.2741 -20.2182 57.4143 GPRESSAVG: 9205000 -15.3332 5.05714 -10.5029 5.45727 -25.7351 -20.0374 -11.6735 -20.0954 57.2821 TIMING: 9205000 CPU: 23941.5, 0.00258832/step Wall: 23941.5, 0.00258832/step, 0.571588 hours remaining, 211.988281 MB of memory in use. ENERGY: 9205000 632.7958 1785.6607 1740.1596 90.2700 -212426.4110 18131.5992 0.0000 0.0000 34666.0197 -155379.9060 300.6417 -190045.9257 -155296.8885 298.7228 -140.7222 -112.2228 561516.3734 5.4787 5.4046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9205000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9205000 WRITING COORDINATES TO RESTART FILE AT STEP 9205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9206000 157.413 145.048 126.398 145.047 171.196 -86.0806 126.399 -86.0798 212.068 GPRESSURE: 9206000 241.536 117.363 113.543 142.972 195.63 -75.9365 111.752 -92.9826 208.556 PRESSAVG: 9206000 -28.504 -18.0451 -3.3715 -18.045 27.5371 3.76559 -3.37151 3.7656 16.0596 GPRESSAVG: 9206000 -28.206 -18.3926 -3.68677 -18.2545 27.1384 3.78832 -3.17069 3.98291 15.8656 TIMING: 9206000 CPU: 23944.2, 0.00267542/step Wall: 23944.2, 0.00267542/step, 0.59008 hours remaining, 212.113281 MB of memory in use. ENERGY: 9206000 595.9756 1791.6879 1753.1046 94.6499 -212799.6543 18715.2580 0.0000 0.0000 34539.6096 -155309.3686 299.5454 -189848.9782 -155217.0563 299.4003 180.2259 215.2405 562026.3871 5.0309 4.9327 PRESSURE: 9207000 -161.255 -129.688 149.999 -129.687 -396.599 19.8653 149.999 19.8661 -391.842 GPRESSURE: 9207000 -136.968 -135.38 137.022 -103.097 -384.648 86.9855 123.722 -10.7596 -339.071 PRESSAVG: 9207000 3.77904 9.58871 -0.59575 9.58874 -13.2982 -9.80625 -0.595728 -9.80624 7.72771 GPRESSAVG: 9207000 3.69423 9.62284 -0.599204 9.98307 -13.1406 -9.9477 -0.753509 -9.8148 7.66592 TIMING: 9207000 CPU: 23946.8, 0.00258/step Wall: 23946.8, 0.00258/step, 0.568316 hours remaining, 212.113281 MB of memory in use. ENERGY: 9207000 606.1775 1769.0452 1751.3046 117.6801 -211438.3188 17633.7811 0.0000 0.0000 34482.8669 -155077.4634 299.0533 -189560.3303 -154985.4572 300.0325 -316.5651 -286.8956 562741.0009 -0.5971 -0.5935 PRESSURE: 9208000 -7.89715 48.3449 25.5919 48.3443 -21.0647 47.9643 25.5918 47.9642 -250.935 GPRESSURE: 9208000 9.75729 19.781 61.1883 36.3492 -7.84159 46.2364 -11.0465 137.029 -191.731 PRESSAVG: 9208000 7.29186 -17.7176 1.64962 -17.7176 -10.5226 6.46877 1.64959 6.46875 5.41366 GPRESSAVG: 9208000 7.11838 -17.7284 1.53059 -17.6975 -10.5834 5.9547 1.65385 6.36243 5.65323 TIMING: 9208000 CPU: 23949.3, 0.00257611/step Wall: 23949.3, 0.00257611/step, 0.566745 hours remaining, 212.113281 MB of memory in use. ENERGY: 9208000 624.2936 1790.4448 1713.4427 99.4087 -212087.6201 18069.1247 0.0000 0.0000 34641.6908 -155149.2148 300.4307 -189790.9057 -155056.8769 299.6651 -93.2989 -63.2718 562900.9301 0.7276 0.7294 LDB: ============= START OF LOAD BALANCING ============== 23953.4 LDB: ============== END OF LOAD BALANCING =============== 23953.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23953.4 LDB: ============= START OF LOAD BALANCING ============== 23953.6 LDB: Largest compute 5841 load 0.024893 is 20.9% of average load 0.119161 LDB: Average compute 0.001339 is 1.1% of average load 0.119161 LDB: TIME 23953.6 LOAD: AVG 0.119161 MAX 0.1706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.605 MB LDB: TIME 23953.6 LOAD: AVG 0.119161 MAX 0.1706 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: TIME 23953.6 LOAD: AVG 0.119161 MAX 0.1706 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.609 MB LDB: ============== END OF LOAD BALANCING =============== 23953.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23953.6 PRESSURE: 9209000 -73.2065 -39.2969 -98.4519 -39.297 -115.706 43.4146 -98.4507 43.4144 207.621 GPRESSURE: 9209000 6.65303 -41.4408 -80.1094 -52.0777 -141.73 11.7945 -114.602 -62.0766 237.318 PRESSAVG: 9209000 -2.11244 -7.05308 -14.7704 -7.0531 13.1751 -13.1938 -14.7704 -13.1938 -11.2078 GPRESSAVG: 9209000 -1.96621 -6.91619 -14.8373 -7.13721 13.6404 -13 -14.9046 -12.7744 -11.5403 TIMING: 9209000 CPU: 23951.9, 0.00258265/step Wall: 23951.9, 0.00258265/step, 0.567465 hours remaining, 212.578125 MB of memory in use. ENERGY: 9209000 600.7636 1760.0653 1729.0435 99.9812 -212536.1457 18337.5000 0.0000 0.0000 34522.2630 -155486.5291 299.3950 -190008.7921 -155394.4635 299.0854 6.2364 34.0802 562668.4741 -0.0484 0.0446 WRITING COORDINATES TO DCD FILE MD.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: 9210000 -258.3 -83.4159 190.507 -83.416 -73.5496 -83.8253 190.506 -83.8237 63.9368 GPRESSURE: 9210000 -263.334 -77.2929 181.336 -100.771 58.3604 -95.5844 216.447 -85.6928 45.9466 PRESSAVG: 9210000 -12.911 -12.2135 -8.8126 -12.2135 26.9381 -17.849 -8.81258 -17.849 -17.054 GPRESSAVG: 9210000 -13.0321 -12.5156 -9.00603 -12.0315 26.6844 -18.0553 -8.46884 -18.5808 -16.6538 TIMING: 9210000 CPU: 23954.5, 0.00260755/step Wall: 23954.5, 0.00260755/step, 0.572213 hours remaining, 212.777344 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: 9210000 555.2937 1767.1539 1695.8107 102.9746 -211786.2587 18094.4268 0.0000 0.0000 34376.1264 -155194.4726 298.1276 -189570.5990 -155091.7101 298.8981 -89.3044 -53.0089 564694.5226 -1.0090 -1.0005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9210000 PRESSURE: 9211000 -102.695 -86.4981 -65.2742 -86.4974 -203.37 39.987 -65.2749 39.9878 -7.16167 GPRESSURE: 9211000 -34.1029 -135.728 -1.22417 -95.0696 -174.135 25.1113 -137.49 -6.15721 -11.3423 PRESSAVG: 9211000 -14.1784 -18.7475 -5.66318 -18.7475 19.7752 -6.9984 -5.66318 -6.99846 5.18354 GPRESSAVG: 9211000 -14.2618 -18.8926 -5.09955 -19.1318 19.9433 -6.84388 -5.85061 -6.65719 5.06742 TIMING: 9211000 CPU: 23957.1, 0.00258231/step Wall: 23957.1, 0.00258231/step, 0.565956 hours remaining, 212.777344 MB of memory in use. ENERGY: 9211000 612.0616 1847.6968 1726.3679 97.1067 -212243.7969 18283.1955 0.0000 0.0000 34475.2405 -155202.1280 298.9872 -189677.3685 -155115.1084 299.3345 -104.4089 -73.1933 563543.0968 3.5934 3.5830 PRESSURE: 9212000 -57.225 -24.5674 92.4685 -24.5684 -18.9736 18.6482 92.4663 18.6494 -198.302 GPRESSURE: 9212000 -51.1126 24.1016 -23.508 14.2809 35.8367 44.0409 111.969 45.5781 -156.756 PRESSAVG: 9212000 4.93157 -30.8908 17.9115 -30.8908 3.43806 -11.5962 17.9114 -11.5962 -5.85013 GPRESSAVG: 9212000 5.0125 -30.8865 17.411 -30.339 3.07061 -11.3499 18.1711 -11.3571 -5.79042 TIMING: 9212000 CPU: 23959.7, 0.00257691/step Wall: 23959.7, 0.00257691/step, 0.564058 hours remaining, 212.777344 MB of memory in use. ENERGY: 9212000 620.8074 1785.2813 1708.0178 104.9227 -212320.0825 18436.3557 0.0000 0.0000 34463.9017 -155200.7958 298.8888 -189664.6975 -155108.1561 299.7241 -91.5001 -57.3439 563257.6620 0.8398 0.7642 LDB: ============= START OF LOAD BALANCING ============== 23963.7 LDB: ============== END OF LOAD BALANCING =============== 23963.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23963.7 LDB: ============= START OF LOAD BALANCING ============== 23964 LDB: Largest compute 5841 load 0.026630 is 22.4% of average load 0.119133 LDB: Average compute 0.001344 is 1.1% of average load 0.119133 LDB: TIME 23964 LOAD: AVG 0.119133 MAX 0.172199 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 23964 LOAD: AVG 0.119133 MAX 0.172199 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 23964 LOAD: AVG 0.119133 MAX 0.172199 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23964 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23964 PRESSURE: 9213000 -8.48044 -74.7331 -52.3444 -74.7337 -321.557 -3.82018 -52.3459 -3.82038 -60.6072 GPRESSURE: 9213000 -2.6046 -161.522 22.2138 -92.7114 -276.703 -106.358 -20.7395 43.3852 -12.7249 PRESSAVG: 9213000 32.0248 12.7603 18.1172 12.7603 13.9172 -16.1726 18.1172 -16.1726 -24.9395 GPRESSAVG: 9213000 31.9369 13.0623 18.5626 12.7709 13.849 -16.1208 17.9382 -16.3074 -24.8578 TIMING: 9213000 CPU: 23962.3, 0.0025882/step Wall: 23962.3, 0.0025882/step, 0.56581 hours remaining, 211.410156 MB of memory in use. ENERGY: 9213000 608.8445 1812.8643 1686.7110 89.4161 -212025.7363 17975.7087 0.0000 0.0000 34552.2454 -155299.9464 299.6550 -189852.1918 -155206.0595 299.2557 -130.2150 -97.3443 563341.9323 7.0008 6.9760 PRESSURE: 9214000 -235.141 -131.839 38.5235 -131.838 -17.4437 9.63528 38.5234 9.63542 -150.583 GPRESSURE: 9214000 -173.382 -120.218 201.989 -172.322 -8.11107 42.6457 -85.2501 22.4833 -120.54 PRESSAVG: 9214000 8.21071 -5.55438 -28.264 -5.55439 -8.40721 6.19795 -28.2639 6.19795 -0.268877 GPRESSAVG: 9214000 8.15739 -5.70724 -28.3519 -5.8364 -8.14476 5.72002 -28.6227 6.54262 -0.489455 TIMING: 9214000 CPU: 23964.9, 0.0025866/step Wall: 23964.9, 0.0025866/step, 0.56474 hours remaining, 211.550781 MB of memory in use. ENERGY: 9214000 612.2160 1879.4162 1685.2541 91.5105 -212138.5858 18008.9670 0.0000 0.0000 34500.9416 -155360.2804 299.2101 -189861.2220 -155269.9468 299.7233 -134.3890 -100.6778 561466.4618 -0.1551 -0.1589 WRITING COORDINATES TO DCD FILE MD.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: 9215000 -20.5513 136.392 -32.8462 136.392 144.496 132.346 -32.8452 132.344 291.23 GPRESSURE: 9215000 18.0335 68.2686 -37.0654 132.838 227.957 48.1628 -76.3498 135.156 266.42 PRESSAVG: 9215000 -12.76 2.90365 18.3035 2.90365 12.3199 14.2813 18.3035 14.2813 3.49468 GPRESSAVG: 9215000 -12.7651 2.886 18.1194 3.31548 12.421 14.3008 18.0103 14.5002 3.70729 TIMING: 9215000 CPU: 23967.6, 0.00275148/step Wall: 23967.6, 0.00275148/step, 0.599976 hours remaining, 211.550781 MB of memory in use. ENERGY: 9215000 602.7169 1819.6751 1725.8739 96.5977 -212727.0138 18698.2666 0.0000 0.0000 34471.5400 -155312.3436 298.9551 -189783.8836 -155222.7956 299.7259 138.3914 170.8033 561858.7369 1.0182 1.1211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9215000 PRESSURE: 9216000 88.7472 -70.9522 98.1915 -70.9517 278.87 34.8153 98.1912 34.8161 -53.4537 GPRESSURE: 9216000 54.4551 -90.228 7.08978 -83.7698 348.009 75.7473 102.322 -69.4161 7.82391 PRESSAVG: 9216000 18.785 -18.9447 -2.93082 -18.9446 14.0224 13.0606 -2.93079 13.0606 -16.6935 GPRESSAVG: 9216000 18.8401 -18.8148 -3.21636 -19.4137 13.9309 13.6591 -2.24323 12.7324 -16.6567 TIMING: 9216000 CPU: 23970.2, 0.00258409/step Wall: 23970.2, 0.00258409/step, 0.562756 hours remaining, 211.550781 MB of memory in use. ENERGY: 9216000 603.1897 1777.6406 1730.8639 92.0077 -212581.4609 18442.2375 0.0000 0.0000 34691.2130 -155244.3084 300.8602 -189935.5214 -155155.3090 300.0491 104.7211 136.7626 561048.8125 5.3713 5.3714 LDB: ============= START OF LOAD BALANCING ============== 23974.2 LDB: ============== END OF LOAD BALANCING =============== 23974.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23974.2 LDB: ============= START OF LOAD BALANCING ============== 23974.5 LDB: Largest compute 5841 load 0.025754 is 21.6% of average load 0.119142 LDB: Average compute 0.001340 is 1.1% of average load 0.119142 LDB: TIME 23974.5 LOAD: AVG 0.119142 MAX 0.171186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.422 MB LDB: TIME 23974.5 LOAD: AVG 0.119142 MAX 0.171186 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: TIME 23974.5 LOAD: AVG 0.119142 MAX 0.171186 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23974.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23974.5 PRESSURE: 9217000 108.221 -70.5488 41.0895 -70.5487 -235.787 234.129 41.0891 234.129 -158.966 GPRESSURE: 9217000 85.297 -77.4012 -25.4326 -35.7764 -198.568 186.951 23.3837 219.112 -77.5006 PRESSAVG: 9217000 -17.8446 -6.78112 -6.29709 -6.78111 -7.5235 5.61887 -6.29708 5.61887 22.2039 GPRESSAVG: 9217000 -17.7735 -6.92834 -6.33554 -6.3724 -7.80899 5.16609 -6.19661 5.84651 22.467 TIMING: 9217000 CPU: 23972.8, 0.00259329/step Wall: 23972.8, 0.00259329/step, 0.56404 hours remaining, 211.871094 MB of memory in use. ENERGY: 9217000 619.3392 1779.4952 1731.1719 98.1892 -212043.9397 18149.1510 0.0000 0.0000 34362.8951 -155303.6981 298.0128 -189666.5932 -155214.4907 298.8723 -95.5108 -63.5905 562245.1298 -1.0547 -1.0385 PRESSURE: 9218000 -138.038 68.272 94.3075 68.2713 -96.0653 91.8413 94.3073 91.8418 99.5351 GPRESSURE: 9218000 -69.6893 14.7122 58.3957 100.025 -95.7048 158.684 121.987 46.9046 123.501 PRESSAVG: 9218000 32.8121 8.70625 -12.729 8.70627 -59.9304 4.27143 -12.729 4.27148 8.14198 GPRESSAVG: 9218000 32.4719 9.39552 -12.7761 8.3435 -59.7551 4.24842 -13.0096 4.14089 8.19122 TIMING: 9218000 CPU: 23975.4, 0.00257813/step Wall: 23975.4, 0.00257813/step, 0.560026 hours remaining, 211.871094 MB of memory in use. ENERGY: 9218000 605.3229 1798.4948 1718.4683 105.9670 -211949.0491 18162.9241 0.0000 0.0000 34574.9590 -154982.9129 299.8520 -189557.8719 -154893.2981 299.8017 -44.8561 -13.9645 561746.5048 -6.3254 -6.3640 PRESSURE: 9219000 -479.05 51.1294 134.266 51.1302 -134.244 -30.2686 134.266 -30.2678 -174.888 GPRESSURE: 9219000 -435.275 79.3916 172.369 -43.9322 -124.56 -60.2923 148.79 -93.1948 -132.918 PRESSAVG: 9219000 -37.1091 18.4308 9.29318 18.4308 38.9004 23.7133 9.29317 23.7133 24.869 GPRESSAVG: 9219000 -36.7847 18.0821 8.98866 18.3658 38.9112 24.0054 9.37548 23.4102 24.5022 TIMING: 9219000 CPU: 23977.9, 0.00257103/step Wall: 23977.9, 0.00257103/step, 0.55777 hours remaining, 211.871094 MB of memory in use. ENERGY: 9219000 614.3730 1806.4897 1711.7869 93.2483 -211915.8528 17801.0929 0.0000 0.0000 34491.5016 -155397.3605 299.1282 -189888.8621 -155298.0127 299.5789 -262.7271 -230.9177 563385.1762 8.8868 8.8762 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9220000 WRITING COORDINATES TO RESTART FILE AT STEP 9220000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9220000 -378.588 -154.432 50.0832 -154.432 -85.7397 -10.3037 50.0827 -10.3037 197.59 GPRESSURE: 9220000 -307.038 -136.641 128.454 -135.812 -37.407 5.20129 5.9256 -92.826 181.192 PRESSAVG: 9220000 -22.0286 -4.04965 0.371779 -4.04966 32.6938 15.3897 0.371814 15.3897 -2.47618 GPRESSAVG: 9220000 -21.9814 -4.10394 0.586749 -3.41891 32.7144 15.509 0.280512 15.2633 -2.39623 TIMING: 9220000 CPU: 23980.8, 0.00283536/step Wall: 23980.8, 0.00283536/step, 0.614329 hours remaining, 211.871094 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: 9220000 616.7665 1785.8778 1726.6158 103.2734 -212108.1669 18024.9925 0.0000 0.0000 34411.0585 -155439.5824 298.4305 -189850.6409 -155336.4091 299.1922 -88.9127 -54.4179 562205.0615 2.7297 2.7789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9220000 WRITING VELOCITIES TO RESTART FILE AT STEP 9220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23984.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23984.8 LDB: =============== DONE WITH MIGRATION ================ 23984.8 LDB: ============= START OF LOAD BALANCING ============== 23985.1 LDB: Largest compute 5841 load 0.024454 is 20.5% of average load 0.119070 LDB: Average compute 0.001338 is 1.1% of average load 0.119070 LDB: TIME 23985.1 LOAD: AVG 0.11907 MAX 0.170733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.625 MB LDB: TIME 23985.1 LOAD: AVG 0.11907 MAX 0.170733 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.828 MB LDB: TIME 23985.1 LOAD: AVG 0.11907 MAX 0.170733 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.828 MB LDB: ============== END OF LOAD BALANCING =============== 23985.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23985.1 PRESSURE: 9221000 30.3381 32.9331 -19.2572 32.9334 -144.773 9.74385 -19.2587 9.74609 -305.703 GPRESSURE: 9221000 36.993 -86.8013 -55.6996 73.087 -144.893 -83.8322 -34.265 -29.3441 -209.896 PRESSAVG: 9221000 14.3684 -3.03924 -10.8833 -3.03922 -25.5081 14.7536 -10.8832 14.7536 14.7494 GPRESSAVG: 9221000 14.1578 -3.01038 -11.1429 -3.2959 -25.6216 14.0511 -10.6026 14.9554 15.1305 TIMING: 9221000 CPU: 23983.4, 0.00259968/step Wall: 23983.4, 0.00259968/step, 0.562543 hours remaining, 211.101562 MB of memory in use. ENERGY: 9221000 619.8843 1812.4399 1705.5694 105.9818 -212239.2308 18043.7720 0.0000 0.0000 34243.1900 -155708.3934 296.9747 -189951.5835 -155615.1553 298.9291 -140.0459 -105.9321 561081.1952 1.2033 1.2222 PRESSURE: 9222000 -173.987 -2.95779 21.2468 -2.95871 -55.347 -46.448 21.2454 -46.4482 -2.69001 GPRESSURE: 9222000 -118.214 16.5821 -3.40246 -50.3637 -27.8643 -44.2268 18.6678 -137.994 15.4469 PRESSAVG: 9222000 13.655 -8.69399 -32.1965 -8.69397 -7.30557 19.858 -32.1964 19.858 11.5191 GPRESSAVG: 9222000 13.9 -8.35235 -31.8446 -9.23972 -7.25684 20.4734 -32.4117 19.497 11.2018 TIMING: 9222000 CPU: 23985.9, 0.00257589/step Wall: 23985.9, 0.00257589/step, 0.556678 hours remaining, 211.101562 MB of memory in use. ENERGY: 9222000 609.9918 1816.7011 1730.9911 102.6592 -212799.4074 18302.0682 0.0000 0.0000 34297.7933 -155939.2027 297.4483 -190236.9960 -155854.6825 297.9923 -77.3415 -43.5437 562045.1176 5.9562 5.9483 PRESSURE: 9223000 16.1376 -112.185 40.582 -112.185 136.083 8.83542 40.5817 8.83609 141.817 GPRESSURE: 9223000 38.213 -130.79 57.731 -1.86847 196.071 49.5949 42.6854 -37.9289 156.56 PRESSAVG: 9223000 -20.2467 -13.0275 -19.5007 -13.0275 81.4181 16.4527 -19.5007 16.4528 -38.4971 GPRESSAVG: 9223000 -20.4817 -13.3735 -19.4483 -12.3209 81.5179 16.11 -19.3708 16.8174 -38.2469 TIMING: 9223000 CPU: 23988.5, 0.00258237/step Wall: 23988.5, 0.00258237/step, 0.557362 hours remaining, 211.101562 MB of memory in use. ENERGY: 9223000 587.3563 1822.3874 1732.5927 96.8306 -212572.5166 18359.0864 0.0000 0.0000 34456.5084 -155517.7548 298.8247 -189974.2632 -155429.2411 298.0864 98.0125 130.2813 561862.0978 7.5581 7.5964 PRESSURE: 9224000 109.576 191.708 -59.4649 191.707 142.248 -78.401 -59.4667 -78.4017 -56.5283 GPRESSURE: 9224000 182.418 248.741 -51.7502 131.81 133.637 -102.805 -85.2372 -128.913 -27.0276 PRESSAVG: 9224000 11.6631 -0.602878 -5.1333 -0.602866 14.8496 19.3745 -5.13331 19.3746 -6.43011 GPRESSAVG: 9224000 11.6387 -0.746543 -4.95061 -0.877586 15.008 19.9954 -5.02905 19.0163 -6.49344 TIMING: 9224000 CPU: 23991.1, 0.00257757/step Wall: 23991.1, 0.00257757/step, 0.55561 hours remaining, 211.101562 MB of memory in use. ENERGY: 9224000 592.8778 1819.8889 1696.4980 91.9728 -212462.1076 18416.0325 0.0000 0.0000 34293.6792 -155551.1585 297.4126 -189844.8378 -155459.0998 299.0018 65.0987 96.3425 560175.7889 6.6942 6.7178 LDB: ============= START OF LOAD BALANCING ============== 23995.1 LDB: ============== END OF LOAD BALANCING =============== 23995.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23995.1 LDB: ============= START OF LOAD BALANCING ============== 23995.4 LDB: Largest compute 5841 load 0.025133 is 21.1% of average load 0.119255 LDB: Average compute 0.001340 is 1.1% of average load 0.119255 LDB: TIME 23995.4 LOAD: AVG 0.119255 MAX 0.171499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.348 MB LDB: TIME 23995.4 LOAD: AVG 0.119255 MAX 0.171499 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 23995.4 LOAD: AVG 0.119255 MAX 0.171499 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: ============== END OF LOAD BALANCING =============== 23995.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23995.4 PRESSURE: 9225000 -4.81921 -124.782 2.61231 -124.782 -371.867 -2.50036 2.61192 -2.50038 -95.4531 GPRESSURE: 9225000 0.846924 -141.606 -52.3985 -26.8807 -313.801 -14.5891 53.785 -66.0291 -63.1322 PRESSAVG: 9225000 2.27892 17.5976 29.4145 17.5975 -22.4764 6.26436 29.4145 6.26437 20.1028 GPRESSAVG: 9225000 2.45045 17.3807 29.2452 17.8173 -22.5008 6.22794 29.619 6.56528 20.2417 TIMING: 9225000 CPU: 23993.7, 0.00260255/step Wall: 23993.7, 0.00260255/step, 0.56027 hours remaining, 211.042969 MB of memory in use. ENERGY: 9225000 633.4739 1804.5557 1694.1144 100.1375 -211883.7163 18000.9131 0.0000 0.0000 34473.6536 -155176.8681 298.9734 -189650.5217 -155087.1765 298.9560 -157.3797 -125.3621 561642.6607 -0.0316 0.0638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9225000 WRITING COORDINATES TO DCD FILE MD.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 222.736 61.6032 -14.2322 61.6027 127.9 -40.5589 -14.2308 -40.5594 -85.2718 GPRESSURE: 9226000 218.911 101.175 42.9059 39.4498 198.8 -28.5214 -77.3869 -46.089 -47.385 PRESSAVG: 9226000 30.2104 7.49811 -14.3685 7.49805 -21.9253 -4.96062 -14.3685 -4.96066 -7.10876 GPRESSAVG: 9226000 30.3801 7.77628 -13.8699 7.12037 -22.2592 -4.8683 -14.7163 -5.49867 -6.86273 TIMING: 9226000 CPU: 23996.3, 0.00262443/step Wall: 23996.3, 0.00262443/step, 0.564253 hours remaining, 211.167969 MB of memory in use. ENERGY: 9226000 569.6113 1775.3698 1748.6542 92.6343 -212533.8927 18449.8682 0.0000 0.0000 34696.1259 -155201.6289 300.9028 -189897.7548 -155111.0951 299.3849 88.4548 123.4420 563214.2217 0.3921 0.4194 PRESSURE: 9227000 -135.291 31.8237 -29.9829 31.8232 -161.94 -8.04894 -29.9849 -8.04766 -40.3659 GPRESSURE: 9227000 -37.9371 71.206 -11.4035 -46.153 -157.297 -38.3503 -3.11544 -44.4802 -34.3936 PRESSAVG: 9227000 -3.85644 7.28188 5.52693 7.28192 -18.3789 9.16941 5.52691 9.16947 5.03016 GPRESSAVG: 9227000 -4.00317 7.26841 5.14084 7.46279 -18.3492 8.98756 5.45554 9.79356 5.14309 TIMING: 9227000 CPU: 23998.9, 0.00258168/step Wall: 23998.9, 0.00258168/step, 0.554344 hours remaining, 211.167969 MB of memory in use. ENERGY: 9227000 604.5260 1750.4481 1736.5595 96.8652 -211951.1451 18019.1670 0.0000 0.0000 34511.4692 -155232.1102 299.3014 -189743.5793 -155140.5776 299.3994 -112.5324 -76.5426 561180.2029 -5.7351 -5.7364 PRESSURE: 9228000 -98.139 107.605 -3.6981 107.605 115.68 -3.03237 -3.69805 -3.03161 -305.373 GPRESSURE: 9228000 -24.8774 234.071 -34.5832 67.1059 127.867 -50.9062 -67.8752 45.0048 -285.474 PRESSAVG: 9228000 33.0436 -18.1413 -1.57252 -18.1413 10.6388 6.05126 -1.5725 6.05125 -51.1083 GPRESSAVG: 9228000 33.2314 -18.0495 -1.32327 -18.0793 10.57 5.8088 -1.68377 6.27009 -50.9956 TIMING: 9228000 CPU: 24001.5, 0.00258985/step Wall: 24001.5, 0.00258985/step, 0.555379 hours remaining, 211.167969 MB of memory in use. ENERGY: 9228000 637.1699 1771.7518 1728.8545 106.5303 -212498.7084 18276.1149 0.0000 0.0000 34278.3282 -155699.9587 297.2794 -189978.2870 -155605.1500 298.8902 -95.9441 -60.8281 561015.4676 -2.4753 -2.3981 LDB: ============= START OF LOAD BALANCING ============== 24005.5 LDB: ============== END OF LOAD BALANCING =============== 24005.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24005.5 LDB: ============= START OF LOAD BALANCING ============== 24005.8 LDB: Largest compute 5841 load 0.024974 is 21.0% of average load 0.119087 LDB: Average compute 0.001342 is 1.1% of average load 0.119087 LDB: TIME 24005.8 LOAD: AVG 0.119087 MAX 0.168444 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.637 MB LDB: TIME 24005.8 LOAD: AVG 0.119087 MAX 0.168444 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.84 MB LDB: TIME 24005.8 LOAD: AVG 0.119087 MAX 0.168444 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.84 MB LDB: ============== END OF LOAD BALANCING =============== 24005.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24005.8 PRESSURE: 9229000 162.219 53.0777 140.39 53.078 -189.619 111.003 140.391 111.003 -365.442 GPRESSURE: 9229000 168.565 62.1297 166.475 157.903 -144.263 43.8754 103.632 138.362 -316.172 PRESSAVG: 9229000 5.91786 15.7415 -1.19998 15.7415 -7.17431 3.93769 -1.19997 3.93773 -6.79798 GPRESSAVG: 9229000 5.82886 15.5738 -1.01183 15.5495 -7.22798 4.37054 -1.08002 3.51658 -6.80223 TIMING: 9229000 CPU: 24004.1, 0.00261035/step Wall: 24004.1, 0.00261035/step, 0.55905 hours remaining, 210.972656 MB of memory in use. ENERGY: 9229000 587.2296 1800.3712 1706.3158 105.6065 -212394.1082 18090.9085 0.0000 0.0000 34308.3410 -155795.3357 297.5397 -190103.6767 -155696.8410 298.2618 -130.9475 -97.2899 561760.2140 -2.6848 -2.7338 PRESSURE: 9230000 -228.004 -18.0854 10.5783 -18.0859 -137.165 19.7146 10.5782 19.7145 -63.6615 GPRESSURE: 9230000 -167.916 44.134 -13.794 10.2399 -69.548 136.4 50.1274 20.723 -90.649 PRESSAVG: 9230000 2.46034 14.2705 -31.0081 14.2705 5.5002 -22.1456 -31.008 -22.1456 -9.3314 GPRESSAVG: 9230000 2.60238 14.6906 -31.037 14.3164 5.4858 -22.47 -31.2059 -21.9531 -9.52001 TIMING: 9230000 CPU: 24006.7, 0.00260032/step Wall: 24006.7, 0.00260032/step, 0.55618 hours remaining, 210.972656 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: 9230000 635.0357 1789.5452 1724.8144 96.8568 -212347.9226 18108.8482 0.0000 0.0000 34266.7385 -155726.0838 297.1789 -189992.8224 -155634.0820 297.6917 -142.9434 -109.3709 563519.0449 -0.4570 -0.4773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9230000 WRITING VELOCITIES TO RESTART FILE AT STEP 9230000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9230000 WRITING COORDINATES TO RESTART FILE AT STEP 9230000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9231000 -179.374 16.9045 76.0956 16.9052 -20.9965 -100.791 76.0959 -100.79 -74.4252 GPRESSURE: 9231000 -132.801 5.62587 86.574 58.1932 -7.31173 -72.8559 14.7319 12.572 -40.4188 PRESSAVG: 9231000 6.11794 2.06187 24.4397 2.06193 -13.468 13.5635 24.4397 13.5635 6.734 GPRESSAVG: 9231000 6.15481 1.5659 24.2034 2.40947 -13.3734 13.4505 24.5994 13.2898 6.71024 TIMING: 9231000 CPU: 24009.3, 0.00261502/step Wall: 24009.3, 0.00261502/step, 0.558597 hours remaining, 210.972656 MB of memory in use. ENERGY: 9231000 570.7837 1782.0987 1723.3975 96.6806 -212128.4629 17926.9222 0.0000 0.0000 34449.0149 -155579.5653 298.7597 -190028.5801 -155475.4787 298.8894 -91.5984 -60.1772 560021.2771 -0.2054 -0.1695 PRESSURE: 9232000 -164.152 80.2595 59.7992 80.2597 -83.0639 -70.709 59.7985 -70.7075 -324.432 GPRESSURE: 9232000 -119.486 32.605 91.3573 174.245 -63.2071 -107.553 63.4929 -84.5465 -306.474 PRESSAVG: 9232000 -18.6651 -2.897 19.0624 -2.89702 13.688 -7.31986 19.0624 -7.31985 10.3893 GPRESSAVG: 9232000 -18.8619 -3.1977 18.9228 -2.97547 13.665 -7.55054 19.1076 -6.93023 10.6818 TIMING: 9232000 CPU: 24011.9, 0.00259708/step Wall: 24011.9, 0.00259708/step, 0.554043 hours remaining, 210.972656 MB of memory in use. ENERGY: 9232000 578.6309 1780.1963 1730.7225 103.2511 -212166.4333 17905.0242 0.0000 0.0000 34412.2706 -155656.3376 298.4411 -190068.6082 -155562.5760 298.6948 -190.5495 -163.0557 561999.3765 1.8040 1.8283 LDB: ============= START OF LOAD BALANCING ============== 24016 LDB: ============== END OF LOAD BALANCING =============== 24016 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24016 LDB: ============= START OF LOAD BALANCING ============== 24016.2 LDB: Largest compute 5841 load 0.024711 is 20.7% of average load 0.119153 LDB: Average compute 0.001338 is 1.1% of average load 0.119153 LDB: TIME 24016.2 LOAD: AVG 0.119153 MAX 0.169409 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 24016.2 LOAD: AVG 0.119153 MAX 0.169409 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 24016.2 LOAD: AVG 0.119153 MAX 0.169409 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: ============== END OF LOAD BALANCING =============== 24016.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24016.2 PRESSURE: 9233000 193.004 127.564 -30.0185 127.564 -173.643 98.3894 -30.0186 98.39 -225.574 GPRESSURE: 9233000 212.864 95.103 -30.5453 206.335 -139.793 196.461 -18.4878 72.6212 -184.631 PRESSAVG: 9233000 25.9351 -15.7532 15.5726 -15.7532 -1.72817 15.8331 15.5726 15.8331 -7.09195 GPRESSAVG: 9233000 25.8483 -15.2456 16.1024 -15.9118 -1.77386 15.9087 15.593 15.9367 -7.12675 TIMING: 9233000 CPU: 24014.5, 0.00260605/step Wall: 24014.5, 0.00260605/step, 0.555234 hours remaining, 211.148438 MB of memory in use. ENERGY: 9233000 597.9429 1830.2823 1734.4385 98.7365 -212210.9889 18191.6101 0.0000 0.0000 34450.4063 -155307.5723 298.7718 -189757.9787 -155220.5527 298.2119 -68.7379 -37.1870 560779.8109 5.7050 5.6492 PRESSURE: 9234000 290.069 6.22371 -89.6199 6.2237 330.534 -142.72 -89.6197 -142.722 238.367 GPRESSURE: 9234000 291.835 -2.65551 -26.4923 -40.486 358.451 -176.425 -159.533 -143.838 311.997 PRESSAVG: 9234000 -49.7563 -8.82876 -5.39842 -8.82877 19.3735 1.76307 -5.39845 1.7631 42.5826 GPRESSAVG: 9234000 -49.9813 -9.04984 -5.29863 -8.87284 19.5317 1.724 -5.45304 1.58746 42.6704 TIMING: 9234000 CPU: 24017.1, 0.00259989/step Wall: 24017.1, 0.00259989/step, 0.553199 hours remaining, 211.351562 MB of memory in use. ENERGY: 9234000 591.0847 1783.2941 1729.2761 90.3805 -212824.3466 18804.2109 0.0000 0.0000 34328.2560 -155497.8443 297.7124 -189826.1002 -155404.5059 298.8416 286.3234 320.7607 560968.8186 4.0666 4.0736 PRESSURE: 9235000 51.5933 -198.481 -10.4307 -198.482 -149.275 54.1192 -10.4303 54.1192 154.089 GPRESSURE: 9235000 45.7482 -76.5695 -89.1357 -234.8 -46.8915 57.516 144.632 32.7116 167.273 PRESSAVG: 9235000 24.1805 28.0953 6.59623 28.0953 -34.4494 3.74719 6.59622 3.74718 16.5051 GPRESSAVG: 9235000 24.525 27.9856 5.88138 28.1281 -34.7099 3.63444 6.4971 4.01093 16.2578 TIMING: 9235000 CPU: 24019.7, 0.0026019/step Wall: 24019.7, 0.0026019/step, 0.552904 hours remaining, 211.351562 MB of memory in use. ENERGY: 9235000 576.8218 1830.8294 1707.4557 97.8664 -212209.6693 18355.7492 0.0000 0.0000 34318.6761 -155322.2707 297.6294 -189640.9467 -155237.5736 299.0885 18.8024 55.3766 562385.2523 2.0788 2.0243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9235000 WRITING COORDINATES TO DCD FILE MD.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 60.1918 -170.941 81.2148 -170.941 183.467 -11.1354 81.2155 -11.1348 26.1904 GPRESSURE: 9236000 76.4779 -141.564 48.4777 -134.221 229.57 22.9784 41.5919 -76.1178 80.9731 PRESSAVG: 9236000 -25.2367 9.97042 -0.447727 9.97041 14.565 -3.30374 -0.447748 -3.30373 18.8917 GPRESSAVG: 9236000 -25.2256 9.66447 0.00260244 9.99869 14.5782 -2.85808 -0.361359 -3.69319 19.1042 TIMING: 9236000 CPU: 24022.4, 0.00264683/step Wall: 24022.4, 0.00264683/step, 0.561717 hours remaining, 211.351562 MB of memory in use. ENERGY: 9236000 582.2140 1805.4181 1690.6862 89.2161 -212627.7288 18518.0955 0.0000 0.0000 34326.5356 -155615.5633 297.6975 -189942.0989 -155512.1214 298.9134 89.9498 129.0071 561319.6398 2.7400 2.8190 LDB: ============= START OF LOAD BALANCING ============== 24026.4 LDB: ============== END OF LOAD BALANCING =============== 24026.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24026.4 LDB: ============= START OF LOAD BALANCING ============== 24026.7 LDB: Largest compute 5841 load 0.025832 is 21.7% of average load 0.119169 LDB: Average compute 0.001335 is 1.1% of average load 0.119169 LDB: TIME 24026.7 LOAD: AVG 0.119169 MAX 0.171378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 24026.7 LOAD: AVG 0.119169 MAX 0.171378 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: TIME 24026.7 LOAD: AVG 0.119169 MAX 0.171378 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24026.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24026.7 PRESSURE: 9237000 -112.161 -42.7707 132.741 -42.7695 20.7074 -213.413 132.741 -213.413 -2.36408 GPRESSURE: 9237000 -74.9566 -98.4432 149.873 36.7234 51.0442 -263.421 126.756 -232.148 21.7693 PRESSAVG: 9237000 -10.5405 -4.09449 15.9188 -4.09445 20.5919 -27.569 15.9189 -27.569 1.89307 GPRESSAVG: 9237000 -10.6609 -3.57743 16.1044 -4.46616 20.7268 -27.4719 16.0725 -26.9477 1.6536 TIMING: 9237000 CPU: 24025, 0.00260629/step Wall: 24025, 0.00260629/step, 0.552388 hours remaining, 211.355469 MB of memory in use. ENERGY: 9237000 639.8901 1797.7583 1733.5645 111.6899 -212420.1225 18175.6877 0.0000 0.0000 34312.0922 -155649.4398 297.5723 -189961.5320 -155560.8750 298.6368 -31.2724 -0.7143 559153.7081 3.9815 3.9065 PRESSURE: 9238000 -5.144 -68.4677 87.1984 -68.4666 79.594 131.578 87.1976 131.578 257.906 GPRESSURE: 9238000 94.4696 -7.42394 72.3577 -49.3987 131.358 155.402 1.90389 133.221 209.889 PRESSAVG: 9238000 8.4045 -1.64989 24.6346 -1.64992 24.8709 2.6462 24.6346 2.64624 -29.5328 GPRESSAVG: 9238000 8.56481 -2.15649 24.425 -0.970048 24.787 2.60511 24.0337 2.3974 -29.7048 TIMING: 9238000 CPU: 24027.6, 0.00258808/step Wall: 24027.6, 0.00258808/step, 0.54781 hours remaining, 211.425781 MB of memory in use. ENERGY: 9238000 609.0316 1791.4329 1705.9621 101.1977 -212914.0944 18601.3020 0.0000 0.0000 34402.0649 -155703.1032 298.3525 -190105.1681 -155612.7381 298.0838 110.7855 145.2389 560850.9951 1.2475 1.2157 PRESSURE: 9239000 73.6928 67.8464 25.1667 67.8454 177.54 59.3848 25.1659 59.3845 173.083 GPRESSURE: 9239000 128.748 97.9725 -13.315 124.53 209.453 103.828 67.8066 51.4528 183.865 PRESSAVG: 9239000 -12.6062 22.7075 22.3665 22.7075 -30.3128 -7.3717 22.3665 -7.37174 56.2897 GPRESSAVG: 9239000 -12.7763 23.3622 22.4654 22.0612 -30.3481 -7.10841 22.7529 -7.2413 56.5427 TIMING: 9239000 CPU: 24030.2, 0.00259152/step Wall: 24030.2, 0.00259152/step, 0.547819 hours remaining, 211.425781 MB of memory in use. ENERGY: 9239000 587.7741 1802.1769 1712.2852 106.1186 -212548.2646 18495.7445 0.0000 0.0000 34379.9459 -155464.2195 298.1607 -189844.1654 -155362.8498 298.1588 141.4385 174.0222 561392.1296 4.4569 4.4728 PRESSURE: 9240000 228.862 60.9385 62.406 60.9375 110.614 83.7969 62.406 83.7983 116.524 GPRESSURE: 9240000 281.959 49.7865 32.3717 21.933 173.299 21.8236 79.1855 21.4571 101.727 PRESSAVG: 9240000 2.30513 14.5224 9.12083 14.5224 -27.1124 33.5866 9.12084 33.5866 5.43743 GPRESSAVG: 9240000 2.48849 14.5501 9.11355 14.705 -26.8821 33.3444 9.21203 33.8804 5.42737 TIMING: 9240000 CPU: 24032.8, 0.00259139/step Wall: 24032.8, 0.00259139/step, 0.547071 hours remaining, 211.425781 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: 9240000 602.9131 1775.4836 1693.6342 95.7623 -212899.9852 18678.6922 0.0000 0.0000 34513.4358 -155540.0640 299.3184 -190053.4999 -155450.2144 299.0242 152.0000 185.6614 560360.2350 -6.4566 -6.3221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9240000 WRITING COORDINATES TO DCD FILE MD.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 ============== 24036.8 LDB: ============== END OF LOAD BALANCING =============== 24036.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24036.8 LDB: ============= START OF LOAD BALANCING ============== 24037.1 LDB: Largest compute 5841 load 0.026000 is 21.8% of average load 0.119169 LDB: Average compute 0.001327 is 1.1% of average load 0.119169 LDB: TIME 24037.1 LOAD: AVG 0.119169 MAX 0.176665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.25 MB LDB: TIME 24037.1 LOAD: AVG 0.119169 MAX 0.176665 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.434 MB LDB: TIME 24037.1 LOAD: AVG 0.119169 MAX 0.176665 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24037.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24037.1 PRESSURE: 9241000 241.221 6.7002 181.571 6.69961 286.686 -202.501 181.572 -202.503 -51.9834 GPRESSURE: 9241000 233.773 -62.5511 231.504 -38.5535 374.862 -203.36 74.9429 -109.643 -27.5126 PRESSAVG: 9241000 6.10211 -20.823 7.32989 -20.823 9.72573 -1.5183 7.32987 -1.51832 -5.92261 GPRESSAVG: 9241000 5.86789 -21.2208 6.95857 -20.8474 9.94936 -1.68817 7.36888 -1.57001 -5.73078 TIMING: 9241000 CPU: 24035.4, 0.00261863/step Wall: 24035.4, 0.00261863/step, 0.552095 hours remaining, 211.929688 MB of memory in use. ENERGY: 9241000 629.9134 1804.6272 1748.2779 98.4432 -212554.8788 18550.6213 0.0000 0.0000 34448.9218 -155274.0739 298.7589 -189722.9957 -155179.5858 299.0216 158.6412 193.7076 561594.4782 3.3017 3.3622 PRESSURE: 9242000 -63.395 41.0786 -137.52 41.0783 -95.4548 -162.383 -137.52 -162.383 54.1253 GPRESSURE: 9242000 -30.0015 48.6025 -168.815 78.8177 -55.3673 -103.369 -131.743 -241.366 66.2575 PRESSAVG: 9242000 10.066 -9.7531 3.66011 -9.75308 -48.4424 -13.7194 3.6601 -13.7193 20.1982 GPRESSAVG: 9242000 9.82709 -10.1872 3.6445 -9.79655 -48.5774 -13.7063 3.95594 -14.3648 20.2416 TIMING: 9242000 CPU: 24038, 0.00258224/step Wall: 24038, 0.00258224/step, 0.543705 hours remaining, 211.929688 MB of memory in use. ENERGY: 9242000 581.1393 1825.3217 1735.2983 98.0342 -212039.9733 18053.3122 0.0000 0.0000 34400.2377 -155346.6300 298.3367 -189746.8677 -155251.0953 299.6802 -34.9082 -6.3704 560855.9640 -6.0594 -6.1696 PRESSURE: 9243000 96.7399 35.0914 -123.247 35.0916 -136.492 75.8958 -123.248 75.8971 -20.013 GPRESSURE: 9243000 110.494 -35.2075 -125.825 88.0503 -64.9181 83.3968 -168.893 44.9487 -7.82157 PRESSAVG: 9243000 8.19057 13.256 -23.19 13.2559 -0.811527 -3.55877 -23.19 -3.55881 3.18487 GPRESSAVG: 9243000 8.18718 13.6239 -22.6078 13.2292 -0.591049 -3.50923 -23.5496 -3.39673 2.90714 TIMING: 9243000 CPU: 24040.5, 0.00258169/step Wall: 24040.5, 0.00258169/step, 0.542873 hours remaining, 211.929688 MB of memory in use. ENERGY: 9243000 598.6404 1783.9584 1714.6881 96.1462 -211977.9912 18010.8201 0.0000 0.0000 34723.8130 -155049.9251 301.1429 -189773.7381 -154959.0246 300.0582 -19.9217 12.5848 561601.9094 3.5213 3.5011 PRESSURE: 9244000 -60.8939 187.092 -37.6142 187.091 -42.6253 -38.8068 -37.6139 -38.8063 44.4337 GPRESSURE: 9244000 -28.6794 114.658 -1.26199 262.679 23.2756 -33.2665 -31.0987 -30.7175 47.5579 PRESSAVG: 9244000 -6.99348 4.00199 -4.29488 4.002 9.5163 14.0461 -4.29489 14.0461 -9.51493 GPRESSAVG: 9244000 -7.26387 3.83889 -4.71744 4.00784 9.86004 14.1064 -4.258 14.1705 -9.2798 TIMING: 9244000 CPU: 24043.1, 0.00257682/step Wall: 24043.1, 0.00257682/step, 0.541131 hours remaining, 211.929688 MB of memory in use. ENERGY: 9244000 605.0253 1845.8243 1716.1663 91.9546 -212343.8919 18208.9786 0.0000 0.0000 34437.1814 -155438.7614 298.6571 -189875.9427 -155347.2576 299.5435 -19.6951 14.0514 561157.7580 -2.3307 -2.2279 LDB: ============= START OF LOAD BALANCING ============== 24047.2 LDB: ============== END OF LOAD BALANCING =============== 24047.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24047.2 LDB: ============= START OF LOAD BALANCING ============== 24047.4 LDB: Largest compute 5841 load 0.026456 is 22.2% of average load 0.119149 LDB: Average compute 0.001337 is 1.1% of average load 0.119149 LDB: TIME 24047.4 LOAD: AVG 0.119149 MAX 0.168496 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.926 MB LDB: TIME 24047.4 LOAD: AVG 0.119149 MAX 0.168496 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.926 MB LDB: TIME 24047.4 LOAD: AVG 0.119149 MAX 0.168496 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.926 MB LDB: ============== END OF LOAD BALANCING =============== 24047.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24047.4 PRESSURE: 9245000 224.884 -27.8675 -117.654 -27.8683 205.571 31.7627 -117.653 31.764 -15.1771 GPRESSURE: 9245000 258.852 -41.8794 -124.49 65.4444 240.801 89.3764 -79.0775 -27.0249 16.1172 PRESSAVG: 9245000 11.7171 -18.0198 -5.45116 -18.0199 26.9776 -1.1913 -5.45116 -1.19127 -33.4512 GPRESSAVG: 9245000 11.7235 -18.27 -5.28075 -17.8989 26.6866 -0.964357 -5.926 -1.35923 -33.3556 TIMING: 9245000 CPU: 24045.7, 0.00259524/step Wall: 24045.7, 0.00259524/step, 0.54428 hours remaining, 211.925781 MB of memory in use. ENERGY: 9245000 606.8145 1824.5079 1699.7816 96.0174 -212791.2262 18466.1949 0.0000 0.0000 34656.4875 -155441.4224 300.5590 -190097.9099 -155348.5788 299.3240 138.4259 171.9232 559464.3401 1.7478 1.6848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9245000 WRITING COORDINATES TO DCD FILE MD.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: 9246000 -101.717 103.67 -54.6195 103.67 -4.13923 -214.544 -54.6184 -214.544 -162.945 GPRESSURE: 9246000 -82.8233 38.6316 -43.1315 143.635 78.1599 -310.363 -56.095 -163.697 -166.432 PRESSAVG: 9246000 -4.24938 8.40537 -11.166 8.40535 25.9909 3.96062 -11.166 3.96058 -23.8587 GPRESSAVG: 9246000 -4.39792 8.56457 -11.5023 8.4071 26.0963 3.55417 -10.2326 4.04784 -23.7812 TIMING: 9246000 CPU: 24048.3, 0.00259597/step Wall: 24048.3, 0.00259597/step, 0.543712 hours remaining, 212.128906 MB of memory in use. ENERGY: 9246000 593.1529 1715.9450 1720.5225 115.6488 -212357.6585 18263.3362 0.0000 0.0000 34404.1185 -155544.9347 298.3704 -189949.0532 -155452.4931 298.6230 -89.6002 -57.0316 560771.9338 -0.7057 -0.6943 PRESSURE: 9247000 212.308 31.4326 -66.8165 31.4326 241.193 173.614 -66.8168 173.614 -184.673 GPRESSURE: 9247000 213.617 -56.3687 -67.5216 106.285 255.147 125.869 -35.1276 162.712 -100.215 PRESSAVG: 9247000 -32.461 36.3958 -24.436 36.3959 14.7802 -14.6307 -24.436 -14.6307 4.63209 GPRESSAVG: 9247000 -32.2661 36.6507 -24.2384 36.2022 14.3896 -14.2426 -24.9735 -14.9527 4.76364 TIMING: 9247000 CPU: 24050.9, 0.00258615/step Wall: 24050.9, 0.00258615/step, 0.540936 hours remaining, 212.128906 MB of memory in use. ENERGY: 9247000 667.4089 1822.7867 1744.7115 99.6252 -212413.2804 18287.3237 0.0000 0.0000 34425.8819 -155365.5425 298.5591 -189791.4244 -155279.5585 298.9299 89.6094 122.8497 560320.5630 -4.3496 -4.3709 PRESSURE: 9248000 27.9699 -39.6594 71.1953 -39.6592 -86.7708 -165.511 71.1956 -165.51 77.5398 GPRESSURE: 9248000 73.6048 -111.289 52.123 66.1544 -21.2077 -116.072 79.6171 -178.627 66.3778 PRESSAVG: 9248000 -6.5869 4.71305 24.9431 4.71305 14.6101 -4.30904 24.9431 -4.30904 -8.39725 GPRESSAVG: 9248000 -6.94086 4.26477 24.9877 4.94116 14.7699 -4.21775 25.151 -5.10526 -8.43273 TIMING: 9248000 CPU: 24053.5, 0.00258047/step Wall: 24053.5, 0.00258047/step, 0.539031 hours remaining, 212.128906 MB of memory in use. ENERGY: 9248000 641.7489 1805.1688 1707.3578 103.0221 -212505.2757 18458.0022 0.0000 0.0000 34372.3331 -155417.6428 298.0947 -189789.9759 -155329.8348 299.3603 6.2463 39.5916 562233.0928 -0.1247 -0.2012 LDB: ============= START OF LOAD BALANCING ============== 24057.5 LDB: ============== END OF LOAD BALANCING =============== 24057.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24057.5 LDB: ============= START OF LOAD BALANCING ============== 24057.8 LDB: Largest compute 5841 load 0.025406 is 21.3% of average load 0.119167 LDB: Average compute 0.001337 is 1.1% of average load 0.119167 LDB: TIME 24057.8 LOAD: AVG 0.119167 MAX 0.174175 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.219 MB LDB: TIME 24057.8 LOAD: AVG 0.119167 MAX 0.174175 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.219 MB LDB: TIME 24057.8 LOAD: AVG 0.119167 MAX 0.174175 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24057.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24057.8 PRESSURE: 9249000 -174.459 53.6622 -252.475 53.6625 -144.412 73.1949 -252.474 73.1944 -133.368 GPRESSURE: 9249000 -96.0688 48.7397 -212.513 8.67621 -90.755 112.895 -213.513 67.6593 -148.493 PRESSAVG: 9249000 22.4979 -14.287 -22.6598 -14.287 6.41167 -23.84 -22.6598 -23.84 -10.381 GPRESSAVG: 9249000 22.5394 -13.9061 -22.7646 -14.4188 6.36673 -24.3366 -23.1121 -23.4711 -10.4414 TIMING: 9249000 CPU: 24056.1, 0.0025941/step Wall: 24056.1, 0.0025941/step, 0.541158 hours remaining, 212.125000 MB of memory in use. ENERGY: 9249000 601.1011 1835.2257 1724.3161 102.6985 -212204.9795 18174.7013 0.0000 0.0000 34242.7772 -155524.1596 296.9711 -189766.9368 -155434.0645 298.9694 -150.7461 -111.7721 562790.7473 6.1762 6.1549 PRESSURE: 9250000 -0.283497 -122.643 -8.97717 -122.644 93.7828 157.323 -8.97799 157.325 56.9165 GPRESSURE: 9250000 40.741 -4.65961 -13.3656 -195.546 106.877 163.037 31.5689 164.37 88.3502 PRESSAVG: 9250000 -0.57555 -8.51115 11.8949 -8.51112 -6.22612 0.800561 11.895 0.800532 -2.253 GPRESSAVG: 9250000 -0.510357 -8.50261 11.5406 -8.32208 -6.19812 1.20058 11.9148 1.19456 -2.28463 TIMING: 9250000 CPU: 24058.6, 0.00258253/step Wall: 24058.6, 0.00258253/step, 0.538028 hours remaining, 212.125000 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: 9250000 565.0016 1816.3350 1690.4908 101.4974 -212798.5485 18397.2991 0.0000 0.0000 34540.1035 -155687.8211 299.5497 -190227.9246 -155598.3916 297.8660 50.1386 78.6561 559542.6427 -3.0182 -2.9977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9250000 WRITING COORDINATES TO DCD FILE MD.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: 9251000 -37.1189 -49.0935 74.0395 -49.0938 -10.846 79.705 74.0402 79.7038 179.12 GPRESSURE: 9251000 24.3253 -85.4039 87.6547 -34.498 19.1176 86.233 -24.8701 -21.8498 183.396 PRESSAVG: 9251000 -0.451593 -7.34016 -34.9714 -7.34011 -3.60486 10.9501 -34.9713 10.9501 15.1883 GPRESSAVG: 9251000 -0.523504 -7.77247 -34.8639 -7.85184 -3.95993 10.4702 -34.7215 10.8496 15.4087 TIMING: 9251000 CPU: 24061.9, 0.00328062/step Wall: 24061.9, 0.00328062/step, 0.682551 hours remaining, 212.125000 MB of memory in use. ENERGY: 9251000 623.6878 1847.9795 1737.1007 100.2977 -212648.0990 18294.7002 0.0000 0.0000 34546.3614 -155497.9717 299.6040 -190044.3331 -155406.7947 298.8962 43.7185 75.6130 562801.3672 3.7106 3.6418 PRESSURE: 9252000 -9.51425 -36.198 29.6474 -36.198 -96.5885 -72.274 29.6486 -72.2736 -253.681 GPRESSURE: 9252000 66.1731 -165.684 42.1898 -2.57129 -46.0148 -14.6167 -10.003 -116.006 -284.257 PRESSAVG: 9252000 -38.8011 2.05878 40.7668 2.05882 22.4442 0.654457 40.7668 0.65448 14.7753 GPRESSAVG: 9252000 -38.7037 2.30936 40.7753 2.17139 22.5675 0.889568 40.5744 0.571233 14.4915 TIMING: 9252000 CPU: 24064.5, 0.00257466/step Wall: 24064.5, 0.00257466/step, 0.534956 hours remaining, 212.125000 MB of memory in use. ENERGY: 9252000 626.0840 1772.0719 1706.3105 112.7551 -211771.4939 18046.7348 0.0000 0.0000 34488.1093 -155019.4283 299.0988 -189507.5377 -154931.9777 299.1471 -119.9279 -88.0329 561820.3328 -0.5272 -0.5482 LDB: ============= START OF LOAD BALANCING ============== 24068.5 LDB: ============== END OF LOAD BALANCING =============== 24068.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24068.5 LDB: ============= START OF LOAD BALANCING ============== 24068.8 LDB: Largest compute 5841 load 0.024674 is 20.7% of average load 0.119145 LDB: Average compute 0.001335 is 1.1% of average load 0.119145 LDB: TIME 24068.8 LOAD: AVG 0.119145 MAX 0.171077 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.426 MB LDB: TIME 24068.8 LOAD: AVG 0.119145 MAX 0.171077 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: TIME 24068.8 LOAD: AVG 0.119145 MAX 0.171077 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.426 MB LDB: ============== END OF LOAD BALANCING =============== 24068.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24068.8 PRESSURE: 9253000 -306.962 113.854 -65.9869 113.854 -92.1633 72.4658 -65.9872 72.4667 33.0957 GPRESSURE: 9253000 -262.417 45.3357 -121.502 160.854 -36.7764 91.9067 -45.299 50.1924 35.3063 PRESSAVG: 9253000 13.2149 -5.33055 -17.1991 -5.33054 25.6016 4.22424 -17.1992 4.22418 -34.7668 GPRESSAVG: 9253000 12.9257 -5.62186 -17.1988 -5.33393 25.6637 4.81551 -16.7145 4.05558 -34.8027 TIMING: 9253000 CPU: 24067.1, 0.00259609/step Wall: 24067.1, 0.00259609/step, 0.538688 hours remaining, 211.667969 MB of memory in use. ENERGY: 9253000 609.3347 1784.9014 1722.7942 102.9990 -212094.8716 18180.3376 0.0000 0.0000 34514.6271 -155179.8776 299.3287 -189694.5048 -155085.0728 299.5932 -122.0097 -87.9624 562790.4143 1.3499 1.2622 PRESSURE: 9254000 157.967 17.626 40.8487 17.6264 57.6929 67.4491 40.8492 67.4489 43.7186 GPRESSURE: 9254000 242.615 148.438 54.632 6.29985 71.2222 85.1662 49.6544 48.8623 52.4001 PRESSAVG: 9254000 -12.3854 6.48984 -2.83166 6.48988 -6.27301 31.2176 -2.83169 31.2176 16.468 GPRESSAVG: 9254000 -12.2137 6.62508 -2.43571 6.27312 -6.35112 31.2104 -3.02921 31.2033 16.5004 TIMING: 9254000 CPU: 24069.7, 0.00258207/step Wall: 24069.7, 0.00258207/step, 0.535063 hours remaining, 211.667969 MB of memory in use. ENERGY: 9254000 607.8100 1802.5427 1691.2330 96.1946 -212241.8266 18360.1853 0.0000 0.0000 34513.8650 -155169.9960 299.3221 -189683.8610 -155076.6301 299.6811 86.4595 122.0790 562039.3274 -0.7301 -0.6882 WRITING VELOCITIES TO RESTART FILE AT STEP 9255000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9255000 WRITING COORDINATES TO RESTART FILE AT STEP 9255000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9255000 -245.349 50.644 -49.5161 50.6442 -74.3613 188.166 -49.5175 188.166 159.84 GPRESSURE: 9255000 -245.122 50.2478 -25.7271 -24.478 -20.5114 273.331 -128.596 254.766 185.506 PRESSAVG: 9255000 3.64784 -12.3818 39.1749 -12.3818 -27.5029 18.5042 39.1749 18.5041 17.6214 GPRESSAVG: 9255000 3.66368 -12.0287 39.0379 -12.4604 -27.3617 18.3029 39.3813 18.5749 17.3611 TIMING: 9255000 CPU: 24072.3, 0.00260111/step Wall: 24072.3, 0.00260111/step, 0.538286 hours remaining, 211.792969 MB of memory in use. ENERGY: 9255000 591.1426 1832.2205 1714.2143 91.9199 -212536.3884 18184.3193 0.0000 0.0000 34403.0295 -155719.5423 298.3609 -190122.5718 -155627.9967 299.2066 -53.2900 -26.7092 561589.9126 -2.0779 -2.1123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9255000 PRESSURE: 9256000 -428.859 -45.7045 -85.9035 -45.7035 38.2723 -12.4006 -85.903 -12.4005 -298.624 GPRESSURE: 9256000 -424.953 -37.554 -52.0455 -23.4588 27.3628 -43.3614 -63.3752 55.5327 -202.439 PRESSAVG: 9256000 -1.74556 -13.2249 -8.79381 -13.2248 -4.57003 -1.09671 -8.79377 -1.09671 14.9057 GPRESSAVG: 9256000 -1.76742 -13.7335 -9.06241 -12.826 -4.48327 -1.4184 -8.9438 -0.744299 15.1242 TIMING: 9256000 CPU: 24074.9, 0.00259004/step Wall: 24074.9, 0.00259004/step, 0.535276 hours remaining, 211.792969 MB of memory in use. ENERGY: 9256000 616.5816 1799.5003 1702.7223 109.7279 -212324.7657 17998.2137 0.0000 0.0000 34345.5814 -155752.4385 297.8627 -190098.0199 -155659.0702 298.0059 -229.7370 -200.0099 563413.1655 2.8634 2.9578 LDB: ============= START OF LOAD BALANCING ============== 24078.9 LDB: ============== END OF LOAD BALANCING =============== 24078.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24078.9 LDB: ============= START OF LOAD BALANCING ============== 24079.2 LDB: Largest compute 5841 load 0.024181 is 20.3% of average load 0.119219 LDB: Average compute 0.001335 is 1.1% of average load 0.119219 LDB: TIME 24079.2 LOAD: AVG 0.119219 MAX 0.17208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.668 MB LDB: TIME 24079.2 LOAD: AVG 0.119219 MAX 0.17208 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.812 MB LDB: TIME 24079.2 LOAD: AVG 0.119219 MAX 0.17208 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.812 MB LDB: ============== END OF LOAD BALANCING =============== 24079.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24079.2 PRESSURE: 9257000 -140.443 -53.2087 30.6692 -53.2084 -45.3615 36.6553 30.6696 36.6546 -16.018 GPRESSURE: 9257000 -92.3753 -98.0451 39.1879 -42.1528 -75.4309 -13.9879 153.497 91.8217 60.1384 PRESSAVG: 9257000 -13.4949 -12.7221 18.1971 -12.7221 -6.74532 -18.2711 18.1972 -18.2711 29.9707 GPRESSAVG: 9257000 -13.5866 -12.4157 18.2571 -13.5577 -6.58615 -18.0035 18.7647 -18.5749 30.0185 TIMING: 9257000 CPU: 24077.5, 0.00259913/step Wall: 24077.5, 0.00259913/step, 0.536431 hours remaining, 213.156250 MB of memory in use. ENERGY: 9257000 596.4148 1816.4099 1722.8949 94.4064 -212420.1783 18153.6252 0.0000 0.0000 34343.1007 -155693.3266 297.8412 -190036.4272 -155603.0019 298.6468 -67.2741 -35.8893 561009.7741 3.2435 3.2819 PRESSURE: 9258000 -188.863 -95.3326 78.0427 -95.3331 -357.686 -55.7034 78.042 -55.7041 -2.82716 GPRESSURE: 9258000 -158.678 -106.387 164.469 -112.451 -308.632 -35.2079 -48.4375 -26.1901 19.3939 PRESSAVG: 9258000 -4.41323 -16.7174 10.1978 -16.7174 -11.9637 -7.67194 10.1977 -7.67188 12.9215 GPRESSAVG: 9258000 -4.38131 -17.0574 10.0779 -16.1553 -11.9122 -7.84904 9.79733 -7.57939 12.6724 TIMING: 9258000 CPU: 24080.1, 0.0025823/step Wall: 24080.1, 0.0025823/step, 0.532241 hours remaining, 213.355469 MB of memory in use. ENERGY: 9258000 596.8915 1849.7969 1697.6122 100.9305 -212080.7000 17938.2846 0.0000 0.0000 34245.8270 -155651.3573 296.9976 -189897.1843 -155563.4771 298.7250 -183.1255 -149.3052 562516.0107 -1.1518 -1.2070 PRESSURE: 9259000 7.55587 -33.8222 -32.8611 -33.8221 -106.791 -12.8104 -32.862 -12.8106 -208.444 GPRESSURE: 9259000 27.9424 -68.0031 -55.0928 -20.4393 -84.3458 -10.6594 -13.875 -63.2745 -149.763 PRESSAVG: 9259000 14.8509 -22.6782 -23.5248 -22.6782 -20.7209 5.23425 -23.5248 5.23422 22.5427 GPRESSAVG: 9259000 14.6307 -22.7302 -23.6297 -22.9366 -20.5934 5.20342 -24.009 5.16928 22.5748 TIMING: 9259000 CPU: 24082.6, 0.00258029/step Wall: 24082.6, 0.00258029/step, 0.53111 hours remaining, 213.355469 MB of memory in use. ENERGY: 9259000 597.9038 1746.6161 1725.5272 93.9744 -212295.8647 17937.7629 0.0000 0.0000 34473.5608 -155720.5195 298.9726 -190194.0804 -155631.3868 298.7235 -102.5600 -68.7223 560857.6077 5.5576 5.5373 PRESSURE: 9260000 -173.483 14.053 -61.2038 14.053 -61.5196 42.3688 -61.2037 42.3676 50.8431 GPRESSURE: 9260000 -108.9 -28.0329 -81.6739 120.073 -84.4633 -9.59583 -22.9579 31.865 95.1124 PRESSAVG: 9260000 -6.07188 -1.91034 -27.3885 -1.91036 -8.94261 17.8646 -27.3885 17.8647 13.0453 GPRESSAVG: 9260000 -5.90968 -1.93148 -27.4058 -2.19885 -9.2477 18.8011 -27.4286 17.5615 13.0565 TIMING: 9260000 CPU: 24085.2, 0.00260021/step Wall: 24085.2, 0.00260021/step, 0.534489 hours remaining, 213.355469 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: 9260000 604.4503 1820.9757 1731.3438 108.8597 -212082.3750 18124.5666 0.0000 0.0000 34495.0513 -155197.1275 299.1590 -189692.1788 -155106.0962 298.7576 -61.3866 -32.7502 563542.8779 -0.6564 -0.7003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9260000 WRITING COORDINATES TO DCD FILE MD.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 ============== 24089.3 LDB: ============== END OF LOAD BALANCING =============== 24089.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24089.3 LDB: ============= START OF LOAD BALANCING ============== 24089.6 LDB: Largest compute 5841 load 0.025752 is 21.6% of average load 0.119204 LDB: Average compute 0.001341 is 1.1% of average load 0.119204 LDB: TIME 24089.6 LOAD: AVG 0.119204 MAX 0.17234 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.281 MB LDB: TIME 24089.6 LOAD: AVG 0.119204 MAX 0.17234 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.285 MB LDB: TIME 24089.6 LOAD: AVG 0.119204 MAX 0.17234 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.285 MB LDB: ============== END OF LOAD BALANCING =============== 24089.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24089.6 PRESSURE: 9261000 -191.158 -62.7495 134.226 -62.7499 -138.14 -130.487 134.227 -130.487 -305.903 GPRESSURE: 9261000 -133.051 -37.6997 78.8086 -75.3081 -62.1816 -180.249 167.436 -107.202 -343.178 PRESSAVG: 9261000 34.8515 14.3421 28.4939 14.3421 -16.5262 6.86199 28.4939 6.862 -6.53606 GPRESSAVG: 9261000 34.843 14.6688 29.1415 14.4657 -16.4595 6.34462 28.5114 7.00824 -6.6226 TIMING: 9261000 CPU: 24087.9, 0.00262051/step Wall: 24087.9, 0.00262051/step, 0.537933 hours remaining, 211.796875 MB of memory in use. ENERGY: 9261000 605.9587 1797.8710 1726.6331 102.2356 -212182.2960 18059.7798 0.0000 0.0000 34418.0047 -155471.8131 298.4908 -189889.8178 -155369.9973 299.1138 -211.7337 -179.4702 561124.4467 3.9297 3.9203 PRESSURE: 9262000 272.033 -28.3731 137.493 -28.3736 96.4393 40.7606 137.493 40.7594 110.658 GPRESSURE: 9262000 279.619 -50.7678 33.7091 62.0641 114.314 77.26 143.823 -10.6182 186.85 PRESSAVG: 9262000 -22.2922 -36.9427 -18.2001 -36.9427 11.7157 -2.84113 -18.2001 -2.84107 -5.27361 GPRESSAVG: 9262000 -22.4556 -37.8536 -19.0649 -36.5409 11.6766 -2.83531 -17.3926 -2.99551 -5.2148 TIMING: 9262000 CPU: 24090.4, 0.00258525/step Wall: 24090.4, 0.00258525/step, 0.529977 hours remaining, 211.796875 MB of memory in use. ENERGY: 9262000 621.9271 1832.1958 1740.7692 105.7444 -212563.4328 18516.9680 0.0000 0.0000 34710.1868 -155035.6416 301.0247 -189745.8283 -154934.6988 300.0461 159.7101 193.5946 561371.7574 -5.2833 -5.3313 PRESSURE: 9263000 15.8333 -47.8717 4.70672 -47.8708 305.654 97.064 4.70822 97.0641 -34.7474 GPRESSURE: 9263000 79.3639 -100.931 124.967 9.76761 345.494 65.5986 -36.5932 110.951 -28.9606 PRESSAVG: 9263000 -16.0765 -26.9547 -30.7427 -26.9547 9.22094 15.1451 -30.7427 15.1451 -7.0743 GPRESSAVG: 9263000 -16.0172 -26.5192 -30.3003 -26.9719 9.51145 15.2749 -31.3499 15.0896 -7.25944 TIMING: 9263000 CPU: 24093, 0.0025864/step Wall: 24093, 0.0025864/step, 0.529493 hours remaining, 211.796875 MB of memory in use. ENERGY: 9263000 583.7395 1790.0970 1733.6113 107.2822 -212147.9699 18249.5568 0.0000 0.0000 34510.6537 -155173.0294 299.2943 -189683.6831 -155072.8283 299.7399 95.5799 131.9657 562006.8756 -4.6433 -4.5884 PRESSURE: 9264000 13.3034 59.7144 90.0235 59.7157 -175.509 76.539 90.0235 76.5396 -181.441 GPRESSURE: 9264000 114.45 -3.96047 35.782 84.3633 -226.998 14.4901 156.014 40.7882 -146.051 PRESSAVG: 9264000 21.4668 35.1549 -20.8027 35.1549 -20.4895 25.8618 -20.8027 25.8618 3.44747 GPRESSAVG: 9264000 21.6057 35.3547 -21.1699 34.5226 -20.6765 25.6485 -20.8791 25.6686 3.50189 TIMING: 9264000 CPU: 24095.6, 0.00258501/step Wall: 24095.6, 0.00258501/step, 0.528492 hours remaining, 211.796875 MB of memory in use. ENERGY: 9264000 606.8423 1811.5191 1728.3243 105.5674 -212286.2079 18088.8997 0.0000 0.0000 34842.3415 -155102.7137 302.1709 -189945.0552 -155015.4813 299.6915 -114.5488 -86.1998 563538.3097 1.4749 1.4770 LDB: ============= START OF LOAD BALANCING ============== 24099.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24099.7 LDB: =============== DONE WITH MIGRATION ================ 24099.7 LDB: ============= START OF LOAD BALANCING ============== 24099.9 LDB: Largest compute 5841 load 0.026660 is 22.4% of average load 0.119173 LDB: Average compute 0.001340 is 1.1% of average load 0.119173 LDB: TIME 24099.9 LOAD: AVG 0.119173 MAX 0.173037 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 24099.9 LOAD: AVG 0.119173 MAX 0.173037 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 24099.9 LOAD: AVG 0.119173 MAX 0.173037 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 24099.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24099.9 PRESSURE: 9265000 -77.8358 10.6421 79.9999 10.6419 122.592 132.862 79.9998 132.862 -63.4719 GPRESSURE: 9265000 -57.2939 90.3145 104.761 -11.4978 149.697 125.053 87.5469 147.322 -5.72065 PRESSAVG: 9265000 15.2415 38.5837 -2.69765 38.5837 16.8841 12.8521 -2.69765 12.8522 -21.9652 GPRESSAVG: 9265000 15.2275 39.0411 -2.2121 38.7137 16.8087 12.7133 -2.98154 13.0751 -21.7613 TIMING: 9265000 CPU: 24098.2, 0.00260048/step Wall: 24098.2, 0.00260048/step, 0.530932 hours remaining, 212.578125 MB of memory in use. ENERGY: 9265000 601.8093 1761.6540 1708.3859 110.4355 -212213.0769 18337.3748 0.0000 0.0000 34338.5515 -155354.8658 297.8017 -189693.4173 -155258.2669 299.7525 -6.2385 28.8940 562585.9272 3.3868 3.4250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9265000 WRITING COORDINATES TO DCD FILE MD.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 47.1312 199.083 144.673 199.084 -17.0543 128.736 144.674 128.737 72.7761 GPRESSURE: 9266000 90.875 180.208 77.0131 260.615 14.4075 243.359 153.145 79.772 87.8951 PRESSAVG: 9266000 40.4111 20.6571 -0.0148074 20.6572 7.10399 16.1323 -0.0148103 16.1323 -20.2291 GPRESSAVG: 9266000 40.3916 20.3289 -0.1685 21.1846 7.18626 16.8315 0.410651 15.9748 -20.2457 TIMING: 9266000 CPU: 24100.9, 0.00266268/step Wall: 24100.9, 0.00266268/step, 0.54289 hours remaining, 212.902344 MB of memory in use. ENERGY: 9266000 603.4831 1823.4930 1728.4005 104.0359 -212672.4080 18367.8461 0.0000 0.0000 34273.3908 -155771.7585 297.2366 -190045.1493 -155672.5546 298.3748 34.2843 64.3925 560819.9986 9.0953 9.1107 PRESSURE: 9267000 12.7081 -88.4745 -108.255 -88.4746 154.662 -178.708 -108.255 -178.71 0.263542 GPRESSURE: 9267000 32.4488 -83.0887 25.857 -82.3346 166.181 -119.356 -160.325 -197.066 59.5609 PRESSAVG: 9267000 -8.18889 15.3584 -25.3739 15.3584 2.62286 20.0719 -25.3739 20.0719 -1.28699 GPRESSAVG: 9267000 -8.2384 15.2682 -25.3122 15.2979 2.5561 19.57 -25.5501 20.4978 -1.19156 TIMING: 9267000 CPU: 24103.5, 0.002577/step Wall: 24103.5, 0.002577/step, 0.524706 hours remaining, 212.902344 MB of memory in use. ENERGY: 9267000 590.2632 1803.7393 1705.0551 97.0271 -212514.8941 18294.8795 0.0000 0.0000 34253.9224 -155770.0075 297.0678 -190023.9299 -155678.2039 298.5794 55.8778 86.0635 561364.1516 -2.2843 -2.2913 PRESSURE: 9268000 -89.739 -68.1194 110.159 -68.1202 -119.101 54.3462 110.159 54.3466 93.489 GPRESSURE: 9268000 -19.2267 27.8979 127.396 -64.051 -154.73 95.9081 47.8457 28.7723 164.709 PRESSAVG: 9268000 -10.1564 -29.3943 -14.2488 -29.3944 -3.60236 -6.28038 -14.2488 -6.28041 2.47977 GPRESSAVG: 9268000 -9.89201 -29.2384 -14.3816 -29.4164 -3.41219 -6.07239 -14.4655 -6.36224 2.15375 TIMING: 9268000 CPU: 24106, 0.00257946/step Wall: 24106, 0.00257946/step, 0.524489 hours remaining, 212.902344 MB of memory in use. ENERGY: 9268000 629.2393 1782.0260 1729.6896 112.5171 -212705.4310 18482.3033 0.0000 0.0000 34440.9641 -155528.6916 298.6899 -189969.6557 -155430.5232 298.3084 -38.4504 -3.0827 562336.4627 -3.7597 -3.7168 LDB: ============= START OF LOAD BALANCING ============== 24110.1 LDB: ============== END OF LOAD BALANCING =============== 24110.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24110.1 LDB: ============= START OF LOAD BALANCING ============== 24110.3 LDB: Largest compute 5841 load 0.026148 is 21.9% of average load 0.119217 LDB: Average compute 0.001344 is 1.1% of average load 0.119217 LDB: TIME 24110.3 LOAD: AVG 0.119217 MAX 0.169515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.191 MB LDB: TIME 24110.3 LOAD: AVG 0.119217 MAX 0.169515 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: TIME 24110.3 LOAD: AVG 0.119217 MAX 0.169515 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24110.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24110.3 PRESSURE: 9269000 -202.423 28.1599 -138.831 28.161 -82.9668 2.68324 -138.831 2.68319 -425.167 GPRESSURE: 9269000 -170.143 -22.4143 -118.435 59.6923 -102.433 -3.74547 -67.8428 -61.4927 -332.47 PRESSAVG: 9269000 -2.92951 -6.61055 -8.91154 -6.6106 -21.3232 22.4808 -8.91155 22.4808 23.4523 GPRESSAVG: 9269000 -3.13012 -6.85644 -8.7629 -6.52745 -21.5084 22.1012 -9.01811 22.5583 23.8803 TIMING: 9269000 CPU: 24108.6, 0.00259212/step Wall: 24108.6, 0.00259212/step, 0.526345 hours remaining, 210.777344 MB of memory in use. ENERGY: 9269000 601.8926 1815.6546 1721.7489 108.0861 -211689.6101 17841.2475 0.0000 0.0000 34310.9210 -155290.0595 297.5621 -189600.9805 -155196.8841 298.7077 -236.8522 -201.6818 562759.4489 -0.2668 -0.2527 PRESSURE: 9270000 218.467 -73.9132 -39.411 -73.9129 59.1386 -110.024 -39.4117 -110.026 -71.9552 GPRESSURE: 9270000 221.281 -122.185 -13.1778 -57.1305 104.345 -92.6133 -77.1614 -119.584 -17.1674 PRESSAVG: 9270000 37.2988 -6.45789 6.37501 -6.45791 -43.4764 0.706187 6.37501 0.706156 10.0785 GPRESSAVG: 9270000 37.2499 -6.66892 6.34612 -6.43385 -43.3585 1.07091 6.14353 0.349014 9.64625 TIMING: 9270000 CPU: 24111.2, 0.00257757/step Wall: 24111.2, 0.00257757/step, 0.522674 hours remaining, 210.980469 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: 9270000 606.5412 1741.2913 1753.1980 109.1890 -212270.6593 18328.8043 0.0000 0.0000 34533.8019 -155197.8336 299.4950 -189731.6355 -155103.0280 299.2445 68.5502 102.8195 560818.7848 1.3003 1.1792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9270000 WRITING VELOCITIES TO RESTART FILE AT STEP 9270000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9270000 WRITING COORDINATES TO RESTART FILE AT STEP 9270000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9271000 248.197 -61.7241 -68.5713 -61.7235 126.183 -149.827 -68.5713 -149.827 50.631 GPRESSURE: 9271000 319.452 -5.18839 -76.5901 -81.873 107.096 -178.056 -99.0216 -96.6266 100.985 PRESSAVG: 9271000 44.3821 -25.0643 7.90734 -25.0643 8.91434 -24.7139 7.90734 -24.7139 -40.2665 GPRESSAVG: 9271000 44.6908 -25.0818 7.35078 -25.0005 8.67618 -24.9974 8.41871 -24.234 -40.4164 TIMING: 9271000 CPU: 24113.8, 0.00260049/step Wall: 24113.8, 0.00260049/step, 0.5266 hours remaining, 210.980469 MB of memory in use. ENERGY: 9271000 563.6326 1764.0202 1745.5168 114.1448 -212150.8439 18401.7979 0.0000 0.0000 34583.7216 -154978.0100 299.9280 -189561.7316 -154880.8273 300.2489 141.6705 175.8441 560559.7003 4.3433 4.3169 PRESSURE: 9272000 73.1936 -12.3897 -116.365 -12.3909 45.1408 68.1691 -116.365 68.1695 -345.011 GPRESSURE: 9272000 29.0461 -0.272054 -71.9794 -69.8326 109.542 129.782 -74.3329 105.909 -261.873 PRESSAVG: 9272000 53.1445 21.2124 -40.0358 21.2125 -8.85236 -14.5861 -40.0358 -14.5861 -20.4262 GPRESSAVG: 9272000 52.8694 21.5014 -39.6558 20.8844 -8.72278 -14.5451 -40.1001 -15.0227 -20.393 TIMING: 9272000 CPU: 24116.4, 0.00257744/step Wall: 24116.4, 0.00257744/step, 0.521215 hours remaining, 210.980469 MB of memory in use. ENERGY: 9272000 574.9755 1775.4840 1713.8126 97.1530 -211753.0675 18015.7479 0.0000 0.0000 34571.3690 -155004.5254 299.8208 -189575.8944 -154903.2558 300.1492 -75.5588 -41.0948 563833.0777 7.9553 7.9179 LDB: ============= START OF LOAD BALANCING ============== 24120.4 LDB: ============== END OF LOAD BALANCING =============== 24120.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24120.4 LDB: ============= START OF LOAD BALANCING ============== 24120.7 LDB: Largest compute 5842 load 0.026058 is 21.9% of average load 0.119128 LDB: Average compute 0.001346 is 1.1% of average load 0.119128 LDB: TIME 24120.7 LOAD: AVG 0.119128 MAX 0.171362 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.719 MB LDB: TIME 24120.7 LOAD: AVG 0.119128 MAX 0.171362 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: TIME 24120.7 LOAD: AVG 0.119128 MAX 0.171362 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: ============== END OF LOAD BALANCING =============== 24120.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24120.7 PRESSURE: 9273000 61.9134 36.446 33.0736 36.4458 -79.6518 -95.5586 33.074 -95.5588 -256.438 GPRESSURE: 9273000 82.3196 95.1037 -77.0765 -11.4948 -51.8922 -25.4354 109.401 -17.6019 -210.783 PRESSAVG: 9273000 -2.38384 5.47311 -4.53786 5.47311 3.64211 10.6556 -4.53788 10.6556 -6.88257 GPRESSAVG: 9273000 -2.62569 5.39551 -5.01232 5.77037 3.69665 10.4269 -4.546 10.8667 -6.68539 TIMING: 9273000 CPU: 24119, 0.00259325/step Wall: 24119, 0.00259325/step, 0.523693 hours remaining, 210.785156 MB of memory in use. ENERGY: 9273000 570.8367 1761.2302 1729.3429 114.7086 -211928.6536 17949.1095 0.0000 0.0000 34489.8327 -155313.5931 299.1137 -189803.4258 -155224.4948 299.3690 -91.3921 -60.1186 560768.4389 -1.8748 -1.8715 PRESSURE: 9274000 186.297 102.588 24.7457 102.588 -32.5477 -127.113 24.7454 -127.113 -120.695 GPRESSURE: 9274000 173.121 57.6271 86.6047 132.062 4.06217 -123.253 26.1376 -111.043 -55.588 PRESSAVG: 9274000 17.2137 3.38461 -31.6569 3.3846 4.73446 -24.6557 -31.6569 -24.6557 -12.9407 GPRESSAVG: 9274000 17.0376 3.42711 -31.178 3.26258 4.55456 -24.1796 -31.8224 -25.2357 -12.8492 TIMING: 9274000 CPU: 24121.6, 0.00258005/step Wall: 24121.6, 0.00258005/step, 0.520311 hours remaining, 210.785156 MB of memory in use. ENERGY: 9274000 592.7487 1741.6756 1743.2218 109.8637 -212646.4037 18354.8857 0.0000 0.0000 34578.3715 -155525.6367 299.8816 -190104.0082 -155436.6496 299.2412 11.0181 40.5317 562139.4445 3.0025 2.9143 WRITING COORDINATES TO DCD FILE MD.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: 9275000 -55.579 0.676269 31.9333 0.677253 -5.5983 -128.338 31.9341 -128.338 12.2548 GPRESSURE: 9275000 -16.2496 70.6299 -11.3011 27.0711 54.501 -53.8451 74.1388 -120.134 7.50474 PRESSAVG: 9275000 -20.7667 17.9447 19.477 17.9447 -14.8171 -43.2733 19.477 -43.2733 39.2845 GPRESSAVG: 9275000 -20.6938 17.6938 19.4202 18.1297 -15.2168 -43.1493 19.6778 -43.6676 39.2243 TIMING: 9275000 CPU: 24124.2, 0.00259726/step Wall: 24124.2, 0.00259726/step, 0.523059 hours remaining, 210.785156 MB of memory in use. ENERGY: 9275000 616.9700 1771.8570 1705.4247 110.8367 -212459.9132 18199.3752 0.0000 0.0000 34438.8676 -155616.5821 298.6717 -190055.4497 -155524.6442 298.8758 -16.3075 15.2520 560210.2642 1.2336 1.1046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9275000 PRESSURE: 9276000 -226.921 125.989 -86.9345 125.989 -62.2142 21.795 -86.9356 21.7961 -337.227 GPRESSURE: 9276000 -200.415 128.472 -75.9282 70.4471 -30.5252 -25.992 -125.948 18.0609 -316.015 PRESSAVG: 9276000 -32.7223 7.98226 -10.0031 7.98222 50.5795 5.16071 -10.0031 5.16073 -18.4215 GPRESSAVG: 9276000 -32.7442 8.33325 -9.90052 7.69246 50.8004 5.05658 -10.6466 5.87049 -18.8408 TIMING: 9276000 CPU: 24126.7, 0.0025812/step Wall: 24126.7, 0.0025812/step, 0.519107 hours remaining, 210.785156 MB of memory in use. ENERGY: 9276000 615.7681 1796.4523 1714.3957 94.9704 -212434.2236 17971.5401 0.0000 0.0000 34479.4113 -155761.6856 299.0233 -190241.0970 -155664.8980 298.7506 -208.7872 -182.3183 561196.1183 -0.1881 -0.2615 LDB: ============= START OF LOAD BALANCING ============== 24130.8 LDB: ============== END OF LOAD BALANCING =============== 24130.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24130.8 LDB: ============= START OF LOAD BALANCING ============== 24131 LDB: Largest compute 5842 load 0.025267 is 21.2% of average load 0.119091 LDB: Average compute 0.001341 is 1.1% of average load 0.119091 LDB: TIME 24131 LOAD: AVG 0.119091 MAX 0.170596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 24131 LOAD: AVG 0.119091 MAX 0.170596 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 24131 LOAD: AVG 0.119091 MAX 0.170596 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24131 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24131 PRESSURE: 9277000 -35.9598 160.57 -6.27702 160.571 6.26473 109.908 -6.27673 109.908 -170.182 GPRESSURE: 9277000 -99.7999 162.697 -23.3112 123.029 63.1817 114.368 -24.0445 118.841 -66.8424 PRESSAVG: 9277000 13.2673 10.58 -1.34958 10.58 8.92314 15.5926 -1.34953 15.5926 -4.29453 GPRESSAVG: 9277000 13.4679 10.3797 -1.68295 10.8366 8.83516 15.8297 -0.549928 15.2472 -4.20412 TIMING: 9277000 CPU: 24129.3, 0.00259744/step Wall: 24129.3, 0.00259744/step, 0.521652 hours remaining, 212.968750 MB of memory in use. ENERGY: 9277000 619.7595 1759.0919 1720.3030 98.1741 -212508.6075 18286.0572 0.0000 0.0000 34443.1208 -155582.1008 298.7086 -190025.2217 -155487.8991 298.6069 -66.6259 -34.4868 562232.7955 5.9653 6.0330 PRESSURE: 9278000 -175.729 114.626 34.9589 114.625 -150.903 90.4678 34.9587 90.4671 -145.025 GPRESSURE: 9278000 -191.614 75.7593 22.4327 85.8451 -51.4204 60.7368 62.7093 227.899 -119.669 PRESSAVG: 9278000 -6.26254 24.2805 -22.2955 24.2805 31.0289 26.4641 -22.2955 26.4641 -2.58896 GPRESSAVG: 9278000 -6.47963 24.4628 -21.7372 23.8969 31.0221 25.7645 -22.4163 26.5111 -2.56338 TIMING: 9278000 CPU: 24131.9, 0.00258209/step Wall: 24131.9, 0.00258209/step, 0.517853 hours remaining, 213.226562 MB of memory in use. ENERGY: 9278000 586.2058 1786.3133 1741.6016 101.1240 -211819.7991 17877.5245 0.0000 0.0000 34452.7116 -155274.3183 298.7918 -189727.0299 -155178.0339 298.8447 -157.2190 -120.9012 562230.3135 7.3925 7.3263 PRESSURE: 9279000 -21.1938 178.592 -46.5408 178.592 71.5826 -170.327 -46.5413 -170.326 74.0616 GPRESSURE: 9279000 -20.3668 207.566 -113.937 46.2919 138.075 -156.233 -44.8982 -176.026 115.293 PRESSAVG: 9279000 5.40895 12.1817 9.2966 12.1817 9.27791 9.69793 9.29661 9.69799 -19.2564 GPRESSAVG: 9279000 5.59628 11.9327 9.18146 12.2967 9.27005 10.2897 9.25028 9.83813 -19.2511 TIMING: 9279000 CPU: 24134.5, 0.0025776/step Wall: 24134.5, 0.0025776/step, 0.516235 hours remaining, 213.226562 MB of memory in use. ENERGY: 9279000 587.3258 1748.9629 1720.4843 86.0712 -212319.4082 18319.0794 0.0000 0.0000 34398.6605 -155458.8241 298.3230 -189857.4846 -155359.9864 299.5081 41.4834 77.6669 561412.9628 -1.5232 -1.4616 WRITING COORDINATES TO DCD FILE MD.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 -207.818 16.8082 -36.5873 16.8087 -79.5841 22.6302 -36.5859 22.632 -61.985 GPRESSURE: 9280000 -216.944 59.3559 -60.746 -17.4796 -10.373 -17.9665 35.4263 -12.399 -20.4053 PRESSAVG: 9280000 -18.7216 -15.5316 1.24681 -15.5316 32.096 -4.37701 1.2468 -4.37704 -18.0018 GPRESSAVG: 9280000 -18.8516 -15.2107 1.46901 -15.0799 32.3086 -4.49732 1.2496 -4.37472 -18.0376 TIMING: 9280000 CPU: 24137.1, 0.00262957/step Wall: 24137.1, 0.00262957/step, 0.525914 hours remaining, 213.351562 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: 9280000 585.7164 1766.7083 1725.5601 100.5929 -212376.4361 18088.4701 0.0000 0.0000 34353.0474 -155756.3410 297.9274 -190109.3884 -155659.0178 298.5222 -116.4624 -82.5741 560536.9832 -1.5425 -1.5269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9280000 LDB: ============= START OF LOAD BALANCING ============== 24141.2 LDB: ============== END OF LOAD BALANCING =============== 24141.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24141.2 LDB: ============= START OF LOAD BALANCING ============== 24141.4 LDB: Largest compute 5842 load 0.025846 is 21.7% of average load 0.119251 LDB: Average compute 0.001344 is 1.1% of average load 0.119251 LDB: TIME 24141.4 LOAD: AVG 0.119251 MAX 0.16864 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.625 MB LDB: TIME 24141.4 LOAD: AVG 0.119251 MAX 0.16864 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 24141.4 LOAD: AVG 0.119251 MAX 0.16864 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: ============== END OF LOAD BALANCING =============== 24141.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24141.4 PRESSURE: 9281000 -200.879 33.1684 -90.8571 33.1673 73.3936 -52.7479 -90.8574 -52.7467 64.8864 GPRESSURE: 9281000 -126.376 -7.017 -82.4686 72.8072 33.2147 -87.7 -62.6777 -86.0661 114.88 PRESSAVG: 9281000 -19.3094 -11.7387 -13.5291 -11.7387 14.2571 -18.4216 -13.529 -18.4216 12.3197 GPRESSAVG: 9281000 -19.1569 -11.9815 -13.9362 -12.1887 14.133 -18.2604 -13.1264 -18.9316 12.2916 TIMING: 9281000 CPU: 24139.7, 0.00259265/step Wall: 24139.7, 0.00259265/step, 0.51781 hours remaining, 211.042969 MB of memory in use. ENERGY: 9281000 531.1021 1770.4856 1751.2860 109.2254 -212647.6680 18277.3224 0.0000 0.0000 34381.2015 -155827.0450 298.1716 -190208.2465 -155730.0219 298.2850 -20.8662 7.2395 561603.0048 2.4225 2.4226 PRESSURE: 9282000 -31.6354 36.3869 17.1226 36.3875 -324.39 67.7195 17.123 67.7194 -18.6454 GPRESSURE: 9282000 -22.3057 80.8554 24.5764 88.0916 -257.411 113.387 46.0117 104.937 2.63541 PRESSAVG: 9282000 -24.769 0.642183 8.63384 0.642155 -11.0607 -4.42973 8.63385 -4.42973 54.3497 GPRESSAVG: 9282000 -25.2584 0.521537 9.06302 0.868351 -10.8521 -4.78211 8.63979 -4.13286 54.5677 TIMING: 9282000 CPU: 24142.3, 0.00257178/step Wall: 24142.3, 0.00257178/step, 0.512928 hours remaining, 211.042969 MB of memory in use. ENERGY: 9282000 596.0504 1738.6849 1709.0108 97.1600 -212364.7635 18292.9236 0.0000 0.0000 34149.0241 -155781.9096 296.1580 -189930.9337 -155690.4094 298.3362 -124.8903 -92.3605 562915.8444 6.1733 6.1524 PRESSURE: 9283000 -103.501 -100.109 49.8536 -100.109 -145.978 -233.794 49.8545 -233.795 -181.544 GPRESSURE: 9283000 -139.778 -89.9084 45.6013 -79.3503 -131.558 -257.557 52.965 -253.896 -69.9855 PRESSAVG: 9283000 25.4923 -2.35058 10.6669 -2.35057 -11.2233 -11.2308 10.6669 -11.2309 -26.8237 GPRESSAVG: 9283000 25.6443 -2.04503 10.4822 -2.28428 -11.2696 -11.3867 11.0091 -11.6947 -27.1611 TIMING: 9283000 CPU: 24144.9, 0.00257522/step Wall: 24144.9, 0.00257522/step, 0.512897 hours remaining, 211.042969 MB of memory in use. ENERGY: 9283000 609.8241 1820.1129 1750.0552 103.6281 -212456.4291 18232.7793 0.0000 0.0000 34455.4840 -155484.5455 298.8158 -189940.0295 -155393.8807 298.1513 -143.6742 -113.7738 563380.5501 -4.1849 -4.2621 PRESSURE: 9284000 -28.2873 -106.805 -145.712 -106.807 -62.5762 -115.717 -145.713 -115.718 -282.294 GPRESSURE: 9284000 19.3357 -160.738 -120.078 -41.3384 -22.5278 -162.035 -172.676 -27.0973 -262.09 PRESSAVG: 9284000 33.8575 0.58466 -5.28194 0.584703 -50.4107 -5.01276 -5.28191 -5.01276 12.7493 GPRESSAVG: 9284000 33.7406 0.566932 -5.22959 0.0570546 -50.6222 -5.03275 -5.46876 -4.75488 12.7709 TIMING: 9284000 CPU: 24147.4, 0.00258842/step Wall: 24147.4, 0.00258842/step, 0.514809 hours remaining, 211.042969 MB of memory in use. ENERGY: 9284000 594.6934 1820.3697 1724.3912 95.7923 -212230.4198 17942.1445 0.0000 0.0000 34608.0024 -155445.0263 300.1385 -190053.0287 -155354.0301 299.3157 -124.3859 -88.4274 560789.6593 -1.2680 -1.3702 LDB: ============= START OF LOAD BALANCING ============== 24151.5 LDB: ============== END OF LOAD BALANCING =============== 24151.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24151.5 LDB: ============= START OF LOAD BALANCING ============== 24151.8 LDB: Largest compute 5842 load 0.025884 is 21.7% of average load 0.119204 LDB: Average compute 0.001333 is 1.1% of average load 0.119204 LDB: TIME 24151.8 LOAD: AVG 0.119204 MAX 0.17118 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.359 MB LDB: TIME 24151.8 LOAD: AVG 0.119204 MAX 0.17118 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: TIME 24151.8 LOAD: AVG 0.119204 MAX 0.17118 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24151.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24151.8 PRESSURE: 9285000 87.3969 46.4594 -11.154 46.4589 -163.914 66.1886 -11.1544 66.1886 -209.134 GPRESSURE: 9285000 90.0706 39.9875 7.85458 23.2418 -77.3288 92.303 -70.4491 35.7135 -202.771 PRESSAVG: 9285000 21.179 7.50703 5.74612 7.50704 -18.3679 3.22083 5.74613 3.22082 -4.20732 GPRESSAVG: 9285000 21.3138 7.28603 5.88066 7.79134 -18.4279 3.12909 5.26061 3.21755 -4.09329 TIMING: 9285000 CPU: 24150, 0.00260199/step Wall: 24150, 0.00260199/step, 0.516784 hours remaining, 209.761719 MB of memory in use. ENERGY: 9285000 624.9916 1785.4659 1718.7215 113.1897 -211978.5609 18230.0056 0.0000 0.0000 34561.4380 -154944.7487 299.7347 -189506.1868 -154850.8648 299.6775 -95.2172 -63.3431 563122.6102 -0.4654 -0.4025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9285000 WRITING COORDINATES TO DCD FILE MD.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 -168.754 32.27 72.0783 32.2703 49.8139 -142.199 72.0781 -142.2 18.0914 GPRESSURE: 9286000 -117.385 73.7645 46.476 11.5426 101.156 -116.33 76.0166 -142.027 6.60262 PRESSAVG: 9286000 7.76845 25.9989 -15.5127 25.9989 -17.8754 -3.37607 -15.5127 -3.37609 6.25469 GPRESSAVG: 9286000 7.98493 26.2007 -15.1177 26.238 -17.8665 -3.36606 -15.4214 -3.43058 6.0978 TIMING: 9286000 CPU: 24152.6, 0.00259856/step Wall: 24152.6, 0.00259856/step, 0.51538 hours remaining, 209.761719 MB of memory in use. ENERGY: 9286000 627.4619 1855.6234 1723.8979 101.3663 -211870.4300 18187.9309 0.0000 0.0000 34778.8355 -154595.3141 301.6201 -189374.1496 -154505.3402 300.7572 -33.6164 -3.2089 563643.0595 -1.2841 -1.2612 PRESSURE: 9287000 99.6297 84.2984 38.9372 84.2979 -128.22 -90.5898 38.9377 -90.5916 242.227 GPRESSURE: 9287000 125.84 155.669 -6.83752 170.244 -73.4678 -47.3237 -6.11373 -89.2885 264.738 PRESSAVG: 9287000 11.8526 -19.2114 -12.3975 -19.2114 5.09932 -15.9274 -12.3975 -15.9274 1.45528 GPRESSAVG: 9287000 11.6288 -19.0142 -12.6763 -19.1946 5.24794 -15.5989 -12.3839 -15.5793 1.56047 TIMING: 9287000 CPU: 24155.2, 0.0025889/step Wall: 24155.2, 0.0025889/step, 0.512745 hours remaining, 209.761719 MB of memory in use. ENERGY: 9287000 640.5867 1744.1241 1747.0390 97.7342 -212600.6399 18645.2008 0.0000 0.0000 34667.3905 -155058.5645 300.6536 -189725.9551 -154964.4111 300.7601 71.2122 105.7033 563257.1741 6.1357 6.1457 PRESSURE: 9288000 -10.1703 -57.5413 25.7615 -57.5404 208.059 89.6467 25.7609 89.6475 451.296 GPRESSURE: 9288000 36.7974 6.83993 27.5251 -92.0886 234.004 168.269 48.7541 40.2328 471.34 PRESSAVG: 9288000 4.7056 -12.4849 9.09223 -12.485 7.26672 14.8555 9.09219 14.8555 0.347829 GPRESSAVG: 9288000 4.88297 -12.7314 9.12947 -12.4011 7.11585 14.7615 8.98957 14.6181 0.477127 TIMING: 9288000 CPU: 24157.8, 0.00257757/step Wall: 24157.8, 0.00257757/step, 0.509787 hours remaining, 209.761719 MB of memory in use. ENERGY: 9288000 636.9697 1825.3955 1718.7981 97.5871 -212444.6062 18501.2304 0.0000 0.0000 34524.7143 -155139.9110 299.4162 -189664.6253 -155047.9505 299.8883 216.3950 247.3805 561570.6136 4.1067 4.1587 LDB: ============= START OF LOAD BALANCING ============== 24161.9 LDB: ============== END OF LOAD BALANCING =============== 24161.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24161.9 LDB: ============= START OF LOAD BALANCING ============== 24162.1 LDB: Largest compute 5842 load 0.025146 is 21.1% of average load 0.119181 LDB: Average compute 0.001335 is 1.1% of average load 0.119181 LDB: TIME 24162.1 LOAD: AVG 0.119181 MAX 0.168627 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 24162.1 LOAD: AVG 0.119181 MAX 0.168627 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: TIME 24162.1 LOAD: AVG 0.119181 MAX 0.168627 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.496 MB LDB: ============== END OF LOAD BALANCING =============== 24162.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24162.1 PRESSURE: 9289000 -45.5912 -233.281 65.9212 -233.282 -64.7682 -171.616 65.9204 -171.618 -300.964 GPRESSURE: 9289000 41.9156 -255.212 46.8595 -215.697 -89.4613 -139.494 44.7623 -165.818 -277.414 PRESSAVG: 9289000 -19.761 2.01938 34.8736 2.01939 13.5215 40.1136 34.8736 40.1136 -5.14109 GPRESSAVG: 9289000 -19.4118 1.92914 35.0768 1.64583 13.6787 40.5208 34.6288 40.4041 -5.35474 TIMING: 9289000 CPU: 24160.4, 0.00258508/step Wall: 24160.4, 0.00258508/step, 0.510554 hours remaining, 212.382812 MB of memory in use. ENERGY: 9289000 613.5604 1750.6795 1743.8621 93.6603 -212321.8195 18056.1269 0.0000 0.0000 34761.2554 -155302.6749 301.4676 -190063.9303 -155205.9754 299.5502 -137.1079 -108.3200 562091.8445 -3.7935 -3.6959 PRESSURE: 9290000 -31.7203 228.907 3.00024 228.907 -95.202 -84.2192 3.00007 -84.2217 -13.1795 GPRESSURE: 9290000 17.2208 224.828 2.21649 204.686 -39.0497 -82.0728 18.6515 -109.723 -17.1861 PRESSAVG: 9290000 -21.3538 23.1896 27.6574 23.1896 40.835 15.725 27.6574 15.725 -10.6725 GPRESSAVG: 9290000 -21.3685 23.2932 27.4405 23.3636 40.7912 15.7028 28.1933 15.744 -10.8105 TIMING: 9290000 CPU: 24163, 0.0025767/step Wall: 24163, 0.0025767/step, 0.508182 hours remaining, 212.382812 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: 9290000 606.8837 1836.6817 1728.9467 106.2953 -212540.0191 18425.3767 0.0000 0.0000 34569.9857 -155265.8493 299.8088 -189835.8350 -155169.6033 299.6139 -46.7006 -13.0050 563550.4595 2.9362 2.8707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9290000 WRITING COORDINATES TO DCD FILE MD.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 184.643 33.7131 164.899 33.7127 287.3 -122.94 164.899 -122.941 414.908 GPRESSURE: 9291000 254.579 -24.9428 54.5269 34.7713 259.194 -167.966 130.449 -77.2222 454.508 PRESSAVG: 9291000 18.0479 24.5616 -15.2683 24.5615 1.12655 -39.5786 -15.2683 -39.5786 -18.9343 GPRESSAVG: 9291000 17.8344 24.7563 -15.3173 24.3262 1.02356 -39.5453 -15.0604 -39.6684 -18.641 TIMING: 9291000 CPU: 24165.6, 0.00259614/step Wall: 24165.6, 0.00259614/step, 0.511295 hours remaining, 212.382812 MB of memory in use. ENERGY: 9291000 613.9056 1739.4282 1743.0013 89.8874 -212772.5604 18700.5688 0.0000 0.0000 34614.5073 -155271.2618 300.1950 -189885.7691 -155172.3276 300.1401 295.6173 322.7606 560830.3551 0.0801 0.0723 PRESSURE: 9292000 -119.165 3.1435 -69.2155 3.14229 23.2986 40.6711 -69.2146 40.6719 -75.347 GPRESSURE: 9292000 -42.8258 49.0442 -59.2868 107.629 77.212 63.7025 -123.275 -21.3496 -121.421 PRESSAVG: 9292000 -35.8802 -10.3801 -34.6974 -10.3801 23.1087 -19.5241 -34.6975 -19.5241 23.4044 GPRESSAVG: 9292000 -35.5714 -10.4435 -34.2298 -10.1955 23.2104 -19.5224 -34.8396 -19.5514 23.1079 TIMING: 9292000 CPU: 24168.1, 0.00257675/step Wall: 24168.1, 0.00257675/step, 0.506762 hours remaining, 212.382812 MB of memory in use. ENERGY: 9292000 615.6322 1752.3792 1770.1884 106.3059 -212397.7399 18191.9513 0.0000 0.0000 34676.1411 -155285.1419 300.7295 -189961.2830 -155194.3880 299.6848 -57.0712 -29.0117 561376.4590 3.5443 3.5823 LDB: ============= START OF LOAD BALANCING ============== 24172.2 LDB: ============== END OF LOAD BALANCING =============== 24172.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24172.2 LDB: ============= START OF LOAD BALANCING ============== 24172.4 LDB: Largest compute 5842 load 0.025670 is 21.5% of average load 0.119207 LDB: Average compute 0.001342 is 1.1% of average load 0.119207 LDB: TIME 24172.5 LOAD: AVG 0.119207 MAX 0.167628 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.777 MB LDB: TIME 24172.5 LOAD: AVG 0.119207 MAX 0.167628 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: TIME 24172.5 LOAD: AVG 0.119207 MAX 0.167628 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.777 MB LDB: ============== END OF LOAD BALANCING =============== 24172.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24172.5 PRESSURE: 9293000 28.9779 -43.3345 -14.6932 -43.3348 -153.21 -109.32 -14.6923 -109.32 -55.5222 GPRESSURE: 9293000 69.8684 -55.9773 -15.0676 -130.678 -179.391 -98.0969 11.2852 -139.267 17.3406 PRESSAVG: 9293000 12.3116 5.87727 -10.1962 5.87727 2.24963 9.2707 -10.1962 9.27066 6.97196 GPRESSAVG: 9293000 12.4548 5.82396 -9.84293 5.98277 1.74138 9.11991 -10.5309 9.34087 7.42503 TIMING: 9293000 CPU: 24170.7, 0.0025851/step Wall: 24170.7, 0.0025851/step, 0.507685 hours remaining, 211.296875 MB of memory in use. ENERGY: 9293000 585.2332 1831.2928 1728.8658 107.8598 -212170.4878 18084.2538 0.0000 0.0000 34572.9260 -155260.0564 299.8343 -189832.9823 -155172.8038 299.8874 -59.9180 -30.7273 561138.9728 7.1777 7.2071 PRESSURE: 9294000 -5.49421 55.4455 -82.4503 55.4463 -155.963 -127.321 -82.4505 -127.32 135.753 GPRESSURE: 9294000 20.5828 74.1312 -102.627 96.5597 -99.044 -235.874 -137.693 -121.409 158.536 PRESSAVG: 9294000 -16.5767 -6.77349 22.2581 -6.77347 -0.21997 -3.29459 22.2581 -3.29458 28.9354 GPRESSAVG: 9294000 -16.548 -6.527 21.6123 -6.94405 -0.252007 -2.9245 22.7235 -3.41498 28.7846 TIMING: 9294000 CPU: 24173.3, 0.0025755/step Wall: 24173.3, 0.0025755/step, 0.505085 hours remaining, 211.296875 MB of memory in use. ENERGY: 9294000 637.0956 1834.3258 1727.1885 106.0132 -212838.4743 18328.2644 0.0000 0.0000 34561.4782 -155644.1086 299.7351 -190205.5868 -155547.7998 299.6594 -8.5680 26.6914 560606.1999 4.0463 3.9949 PRESSURE: 9295000 163.379 -183.76 -43.3509 -183.76 87.8929 72.8624 -43.3499 72.8609 272.949 GPRESSURE: 9295000 184.852 -222.022 -46.2015 -131.661 154.486 23.9551 11.1277 93.0461 284.118 PRESSAVG: 9295000 8.08032 5.63168 -25.0399 5.63167 -7.40059 7.14837 -25.0399 7.14836 28.4208 GPRESSAVG: 9295000 8.27848 5.54469 -24.7684 5.24951 -7.55534 7.07575 -25.045 6.85452 28.2954 TIMING: 9295000 CPU: 24175.9, 0.00257375/step Wall: 24175.9, 0.00257375/step, 0.504027 hours remaining, 211.296875 MB of memory in use. ENERGY: 9295000 597.8398 1846.9614 1730.6799 95.6267 -212920.9439 18585.2489 0.0000 0.0000 34551.6888 -155512.8983 299.6502 -190064.5872 -155418.7683 298.5758 174.7402 207.8187 560097.7455 9.7002 9.6728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9295000 WRITING COORDINATES TO DCD FILE MD.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 85.7165 154.866 116.117 154.867 99.6644 69.461 116.118 69.4607 -83.7736 GPRESSURE: 9296000 131.865 112.42 116.452 201.611 79.5938 36.0689 95.8895 52.9136 -14.6148 PRESSAVG: 9296000 -10.909 14.786 -36.0363 14.786 -10.6389 39.2693 -36.0363 39.2693 36.574 GPRESSAVG: 9296000 -10.9358 15.0227 -35.7941 15.2149 -10.2881 39.0786 -36.5408 39.2901 36.2359 TIMING: 9296000 CPU: 24178.5, 0.00263447/step Wall: 24178.5, 0.00263447/step, 0.515185 hours remaining, 211.296875 MB of memory in use. ENERGY: 9296000 620.2382 1830.0367 1765.5395 101.4019 -212818.7600 18359.2758 0.0000 0.0000 34404.7907 -155737.4773 298.3762 -190142.2680 -155646.6707 298.1299 33.8691 65.6147 561862.2356 5.0087 5.0040 LDB: ============= START OF LOAD BALANCING ============== 24182.6 LDB: ============== END OF LOAD BALANCING =============== 24182.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24182.6 LDB: ============= START OF LOAD BALANCING ============== 24182.8 LDB: Largest compute 5842 load 0.025122 is 21.1% of average load 0.119130 LDB: Average compute 0.001331 is 1.1% of average load 0.119130 LDB: TIME 24182.8 LOAD: AVG 0.11913 MAX 0.173822 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 24182.8 LOAD: AVG 0.11913 MAX 0.173822 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 24182.8 LOAD: AVG 0.11913 MAX 0.173822 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24182.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24182.8 PRESSURE: 9297000 -80.3096 -45.5652 -35.7727 -45.566 -356.796 -132.833 -35.7736 -132.834 -375.947 GPRESSURE: 9297000 -91.5153 -130.583 16.6217 33.9457 -354.257 -94.6359 -183.391 -166.438 -272.966 PRESSAVG: 9297000 4.40131 9.94449 1.15403 9.94449 -33.6973 4.04281 1.15403 4.04287 18.8134 GPRESSAVG: 9297000 4.35441 9.59212 0.960065 10.1605 -33.7417 4.3183 1.18168 3.82564 19.0016 TIMING: 9297000 CPU: 24181.1, 0.00258914/step Wall: 24181.1, 0.00258914/step, 0.505602 hours remaining, 211.554688 MB of memory in use. ENERGY: 9297000 580.3002 1765.5987 1737.4731 110.4173 -211679.8543 17744.9250 0.0000 0.0000 34377.7272 -155363.4128 298.1415 -189741.1399 -155258.6724 298.9336 -271.0176 -239.5794 563174.1142 -3.4942 -3.4619 PRESSURE: 9298000 154.988 -98.4995 -107.411 -98.5003 -166.922 -18.9017 -107.413 -18.9023 78.0736 GPRESSURE: 9298000 179.777 -104.606 -86.8686 -94.098 -153.752 -50.8137 -80.047 7.92734 119.966 PRESSAVG: 9298000 27.6838 -8.03931 3.1767 -8.03935 -31.5302 7.64116 3.1767 7.64119 10.4633 GPRESSAVG: 9298000 27.7489 -7.31866 3.11439 -8.21462 -31.5321 7.52727 3.28676 7.77529 10.1183 TIMING: 9298000 CPU: 24183.7, 0.00257007/step Wall: 24183.7, 0.00257007/step, 0.501163 hours remaining, 211.554688 MB of memory in use. ENERGY: 9298000 576.6446 1773.2485 1712.2923 95.3063 -212700.2457 18370.0523 0.0000 0.0000 34445.8590 -155726.8427 298.7324 -190172.7017 -155642.3342 298.5292 22.0466 48.6634 561223.6180 2.2056 2.1117 PRESSURE: 9299000 248.916 11.5896 90.4721 11.5897 88.7756 -126.239 90.4699 -126.24 164.402 GPRESSURE: 9299000 294.799 -18.8402 -13.4151 -53.9613 120.795 -169.799 174.691 -102.477 198.585 PRESSAVG: 9299000 62.1783 11.3672 13.8304 11.3672 -16.5362 -12.0172 13.8303 -12.0172 -20.2977 GPRESSAVG: 9299000 61.8189 10.8966 13.6936 10.9846 -16.4632 -12.1794 13.6277 -11.9723 -20.2175 TIMING: 9299000 CPU: 24186.2, 0.00257091/step Wall: 24186.2, 0.00257091/step, 0.500613 hours remaining, 211.554688 MB of memory in use. ENERGY: 9299000 604.9069 1810.7489 1735.6803 106.0394 -212694.5218 18461.9796 0.0000 0.0000 34646.0758 -155329.0910 300.4687 -189975.1667 -155232.7587 298.5829 167.3644 204.7265 561408.9919 8.4481 8.3794 PRESSURE: 9300000 -63.4418 103.077 -156.616 103.076 -12.1811 -70.5567 -156.616 -70.556 -154.151 GPRESSURE: 9300000 -26.5749 152.198 -208.481 91.5927 -30.0339 -15.243 -93.8912 -124.995 -84.5859 PRESSAVG: 9300000 15.6953 -0.901658 -7.11357 -0.901665 -27.3226 3.36628 -7.1136 3.36633 26.4625 GPRESSAVG: 9300000 15.9135 -0.898148 -6.77507 -0.406289 -27.1143 3.43012 -7.19926 3.21916 25.9082 TIMING: 9300000 CPU: 24188.8, 0.00257874/step Wall: 24188.8, 0.00257874/step, 0.501421 hours remaining, 211.554688 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: 9300000 616.8156 1781.0584 1738.6558 102.4015 -212106.6005 18246.3576 0.0000 0.0000 34416.1502 -155205.1615 298.4747 -189621.3117 -155115.3620 299.2210 -76.5912 -47.0649 562820.2370 4.9451 4.9024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9300000 WRITING COORDINATES TO DCD FILE MD.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 ============== 24192.9 LDB: ============== END OF LOAD BALANCING =============== 24192.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24192.9 LDB: ============= START OF LOAD BALANCING ============== 24193.1 LDB: Largest compute 5842 load 0.025647 is 21.5% of average load 0.119189 LDB: Average compute 0.001337 is 1.1% of average load 0.119189 LDB: TIME 24193.2 LOAD: AVG 0.119189 MAX 0.167478 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 24193.2 LOAD: AVG 0.119189 MAX 0.167478 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: TIME 24193.2 LOAD: AVG 0.119189 MAX 0.167478 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.375 MB LDB: ============== END OF LOAD BALANCING =============== 24193.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24193.2 PRESSURE: 9301000 234.405 81.9622 -81.9044 81.9618 284.944 -102.684 -81.905 -102.685 -13.7168 GPRESSURE: 9301000 314.327 11.0052 -73.0404 115.059 282.85 -54.7176 -96.2857 -83.1474 10.7405 PRESSAVG: 9301000 33.1451 21.2674 -20.0635 21.2674 37.6221 40.4019 -20.0635 40.4019 -52.4304 GPRESSAVG: 9301000 32.8179 21.2932 -20.269 21.3046 37.336 40.2243 -20.1616 40.4511 -52.0464 TIMING: 9301000 CPU: 24191.4, 0.00261393/step Wall: 24191.4, 0.00261393/step, 0.507539 hours remaining, 210.785156 MB of memory in use. ENERGY: 9301000 583.2955 1805.6646 1746.7601 101.6942 -212830.3836 18548.4319 0.0000 0.0000 34558.4933 -155486.0440 299.7092 -190044.5374 -155393.7465 299.8146 168.5442 202.6391 561484.6934 6.1122 6.0358 PRESSURE: 9302000 -7.98263 192.555 217.413 192.554 -43.7398 -27.9607 217.411 -27.9603 -230.462 GPRESSURE: 9302000 -40.3468 154.555 186.912 218.617 0.234161 -32.2981 308.241 -43.1114 -141.558 PRESSAVG: 9302000 17.1253 11.6164 5.37965 11.6164 -3.3917 10.2918 5.37964 10.2918 -17.7552 GPRESSAVG: 9302000 17.2562 11.7103 5.08828 11.8778 -3.57409 10.7403 5.65085 10.4751 -17.7114 TIMING: 9302000 CPU: 24194, 0.00258193/step Wall: 24194, 0.00258193/step, 0.500608 hours remaining, 210.785156 MB of memory in use. ENERGY: 9302000 591.1240 1766.0001 1733.1835 109.7134 -212293.0828 18128.8401 0.0000 0.0000 34217.8141 -155746.4076 296.7546 -189964.2217 -155646.6966 298.7531 -94.0616 -60.5569 561382.3179 -1.3405 -1.3431 PRESSURE: 9303000 109.963 245.747 -218.719 245.747 8.86798 77.8752 -218.719 77.8748 -27.7326 GPRESSURE: 9303000 81.1394 219.605 -196.513 232.941 76.3838 38.6271 -167.187 110.333 20.3085 PRESSAVG: 9303000 5.16644 11.4422 -10.877 11.4422 -26.6422 -15.1418 -10.877 -15.1418 16.4093 GPRESSAVG: 9303000 4.90628 11.2685 -10.3561 11.3359 -26.2035 -15.3935 -11.091 -15.1105 16.2333 TIMING: 9303000 CPU: 24196.6, 0.00257464/step Wall: 24196.6, 0.00257464/step, 0.49848 hours remaining, 210.785156 MB of memory in use. ENERGY: 9303000 605.9593 1770.0776 1722.9670 93.8965 -212859.0527 18428.0182 0.0000 0.0000 34376.3268 -155861.8073 298.1293 -190238.1342 -155763.6391 298.2513 30.3663 59.2773 560051.6908 -1.6888 -1.6880 PRESSURE: 9304000 -38.8561 2.98259 11.9132 2.98269 -171.328 -102.714 11.9143 -102.715 112.377 GPRESSURE: 9304000 -34.6391 -45.4411 -6.22522 -14.6535 -95.9561 -57.6349 -15.9816 -62.3345 127.192 PRESSAVG: 9304000 10.7521 23.7547 -22.5662 23.7547 7.90044 -27.3253 -22.5662 -27.3252 -12.5047 GPRESSAVG: 9304000 10.387 23.7904 -22.513 23.2127 7.99826 -27.4819 -22.3395 -27.5128 -12.4599 TIMING: 9304000 CPU: 24199.2, 0.00257714/step Wall: 24199.2, 0.00257714/step, 0.498247 hours remaining, 210.785156 MB of memory in use. ENERGY: 9304000 595.2283 1784.4484 1744.8073 106.0528 -212530.2191 18225.5796 0.0000 0.0000 34496.2687 -155577.8340 299.1695 -190074.1028 -155483.3682 298.7412 -32.6025 -1.1343 561012.8749 2.0493 1.9751 LDB: ============= START OF LOAD BALANCING ============== 24203.2 LDB: ============== END OF LOAD BALANCING =============== 24203.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24203.2 LDB: ============= START OF LOAD BALANCING ============== 24203.5 LDB: Largest compute 5841 load 0.025387 is 21.3% of average load 0.119246 LDB: Average compute 0.001336 is 1.1% of average load 0.119246 LDB: TIME 24203.5 LOAD: AVG 0.119246 MAX 0.173956 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.836 MB LDB: TIME 24203.5 LOAD: AVG 0.119246 MAX 0.173956 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.035 MB LDB: TIME 24203.5 LOAD: AVG 0.119246 MAX 0.173956 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.035 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24203.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24203.5 PRESSURE: 9305000 -29.5045 40.7751 102.887 40.776 -180.412 -11.5823 102.888 -11.5818 0.498477 GPRESSURE: 9305000 -5.20707 2.97185 168.097 42.6589 -147.048 -30.2994 -20.1704 39.2035 32.6932 PRESSAVG: 9305000 -20.7852 9.12467 13.3663 9.12466 21.2985 16.0167 13.3663 16.0167 -0.391358 GPRESSAVG: 9305000 -20.5137 8.88611 13.1795 10.0605 21.0596 15.9362 13.4883 16.3627 -0.298052 TIMING: 9305000 CPU: 24201.8, 0.00259889/step Wall: 24201.8, 0.00259889/step, 0.50173 hours remaining, 213.355469 MB of memory in use. ENERGY: 9305000 591.8800 1772.4573 1733.5075 97.3458 -212056.4451 18084.8300 0.0000 0.0000 34405.0858 -155371.3386 298.3787 -189776.4244 -155271.0468 299.2569 -69.8061 -39.8539 562118.2764 0.0406 0.0826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9305000 WRITING COORDINATES TO DCD FILE MD.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 -213.427 187.782 -48.4668 187.782 57.5819 -135.447 -48.4664 -135.445 53.8306 GPRESSURE: 9306000 -190.219 215.025 -2.49756 105.941 81.9675 -100.607 -85.5908 -268.39 101.983 PRESSAVG: 9306000 -58.348 -0.687519 28.6398 -0.687525 36.995 -4.05673 28.6398 -4.05673 16.7561 GPRESSAVG: 9306000 -58.3122 -0.266933 28.5015 -1.34876 37.0036 -3.61709 28.8086 -4.36884 16.7292 TIMING: 9306000 CPU: 24204.4, 0.00259299/step Wall: 24204.4, 0.00259299/step, 0.49987 hours remaining, 213.425781 MB of memory in use. ENERGY: 9306000 612.9802 1778.2665 1724.4537 99.5868 -212559.8375 18346.7606 0.0000 0.0000 34486.0336 -155511.7562 299.0808 -189997.7897 -155414.7579 299.0021 -34.0048 -2.0895 561021.5489 -1.5323 -1.5265 PRESSURE: 9307000 -143.959 -15.4632 64.978 -15.463 75.3392 63.4129 64.9781 63.4103 -41.9935 GPRESSURE: 9307000 -123.744 -24.5195 154.765 -30.9743 97.2582 79.3281 5.28489 106.484 18.5581 PRESSAVG: 9307000 -48.9143 13.7049 -3.52064 13.7049 27.3601 -7.65984 -3.52064 -7.65992 13.9192 GPRESSAVG: 9307000 -48.8486 13.5377 -3.23881 14.1831 27.4485 -7.938 -3.27262 -7.25274 13.8874 TIMING: 9307000 CPU: 24206.9, 0.00258045/step Wall: 24206.9, 0.00258045/step, 0.496736 hours remaining, 213.425781 MB of memory in use. ENERGY: 9307000 580.7834 1800.3660 1750.3451 100.6407 -212192.7671 18083.3409 0.0000 0.0000 34563.8913 -155313.3997 299.7560 -189877.2910 -155220.1563 298.8862 -36.8711 -2.6425 561820.3800 -2.5450 -2.5042 PRESSURE: 9308000 -62.2047 35.9141 -20.4068 35.9136 242.783 0.297869 -20.4069 0.298462 79.1162 GPRESSURE: 9308000 -27.487 131.325 31.7931 23.5041 287.094 -53.5267 -38.3726 -40.2718 90.0664 PRESSAVG: 9308000 -51.839 -23.9114 -14.6525 -23.9114 39.121 16.9484 -14.6525 16.9484 15.2766 GPRESSAVG: 9308000 -51.8635 -23.6959 -14.8886 -23.8424 39.3385 17.5207 -14.7324 16.3564 15.0161 TIMING: 9308000 CPU: 24209.5, 0.00258749/step Wall: 24209.5, 0.00258749/step, 0.497372 hours remaining, 213.425781 MB of memory in use. ENERGY: 9308000 615.9900 1793.4033 1716.8366 102.7159 -212255.3328 18322.0714 0.0000 0.0000 34362.7378 -155341.5777 298.0115 -189704.3156 -155247.4732 298.9724 86.5649 116.5579 560123.3326 0.8529 0.8304 LDB: ============= START OF LOAD BALANCING ============== 24213.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24213.6 LDB: =============== DONE WITH MIGRATION ================ 24213.6 LDB: ============= START OF LOAD BALANCING ============== 24213.8 LDB: Largest compute 5841 load 0.024267 is 20.4% of average load 0.119191 LDB: Average compute 0.001339 is 1.1% of average load 0.119191 LDB: TIME 24213.8 LOAD: AVG 0.119191 MAX 0.169925 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.996 MB LDB: TIME 24213.8 LOAD: AVG 0.119191 MAX 0.169925 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.195 MB LDB: TIME 24213.8 LOAD: AVG 0.119191 MAX 0.169925 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24213.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24213.8 PRESSURE: 9309000 -417.947 109.469 12.971 109.468 -8.87764 256.125 12.972 256.125 72.8 GPRESSURE: 9309000 -363.545 83.1273 20.8888 130.685 35.0832 237.188 41.989 156.261 62.0984 PRESSAVG: 9309000 -6.92498 -12.902 0.627005 -12.902 37.0474 -3.48656 0.626959 -3.48655 -24.06 GPRESSAVG: 9309000 -6.98262 -12.8674 0.603969 -13.3667 37.27 -3.99085 0.71073 -3.28052 -24.1056 TIMING: 9309000 CPU: 24212.1, 0.00259455/step Wall: 24212.1, 0.00259455/step, 0.498009 hours remaining, 212.253906 MB of memory in use. ENERGY: 9309000 627.9669 1808.7557 1738.9649 89.2788 -212042.4570 18023.1096 0.0000 0.0000 34446.7001 -155307.6809 298.7396 -189754.3810 -155216.3059 299.3264 -118.0083 -88.7878 561567.4273 2.0208 2.0606 PRESSURE: 9310000 -90.3548 13.5153 -40.5166 13.5146 -439.487 2.76458 -40.5173 2.76479 -13.3661 GPRESSURE: 9310000 -81.3002 79.3909 -39.0374 -38.0725 -395.291 89.2576 -83.6621 -24.9074 23.4562 PRESSAVG: 9310000 -17.7078 7.31345 26.3864 7.31346 -16.868 3.7566 26.3863 3.75659 26.1756 GPRESSAVG: 9310000 -17.7496 7.27213 26.6896 7.6504 -16.9669 3.79567 25.9466 3.56409 26.3914 TIMING: 9310000 CPU: 24214.7, 0.00258092/step Wall: 24214.7, 0.00258092/step, 0.494676 hours remaining, 212.324219 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: 9310000 596.3468 1811.8455 1730.3912 102.6284 -212055.0193 17947.5148 0.0000 0.0000 34393.7887 -155472.5039 298.2808 -189866.2926 -155383.6731 298.7738 -181.0694 -151.0450 562231.0464 -2.8001 -2.7750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9310000 WRITING COORDINATES TO DCD FILE MD.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: 9311000 100.826 312.477 -189.45 312.479 120.358 52.0377 -189.45 52.0374 77.0504 GPRESSURE: 9311000 159.272 338.785 -231.569 191.041 150.448 23.3522 -109.873 9.7503 81.9899 PRESSAVG: 9311000 -1.98779 -4.77403 -8.26731 -4.77401 20.3908 -5.88592 -8.2673 -5.8859 -6.6938 GPRESSAVG: 9311000 -2.12213 -5.01504 -8.86714 -5.03296 20.6901 -6.06372 -7.55402 -5.93302 -6.74179 TIMING: 9311000 CPU: 24217.4, 0.00266071/step Wall: 24217.4, 0.00266071/step, 0.509231 hours remaining, 212.449219 MB of memory in use. ENERGY: 9311000 597.0464 1816.7308 1721.2685 98.9273 -212774.4671 18427.4405 0.0000 0.0000 34455.9807 -155657.0729 298.8201 -190113.0537 -155569.0434 298.8400 99.4113 130.5700 561233.0072 3.9031 3.9421 PRESSURE: 9312000 -18.8868 118.363 35.0319 118.361 -190.958 -102.535 35.0321 -102.534 44.0482 GPRESSURE: 9312000 20.6973 96.8877 109.314 157.677 -176.425 -85.9483 35.0249 -76.4594 93.4167 PRESSAVG: 9312000 -4.30272 -12.7611 -52.9653 -12.7611 10.2086 -1.55014 -52.9653 -1.55016 -0.776577 GPRESSAVG: 9312000 -4.36813 -12.7751 -52.4973 -12.4149 10.1697 -1.52903 -52.9688 -1.0865 -0.751538 TIMING: 9312000 CPU: 24219.9, 0.00257533/step Wall: 24219.9, 0.00257532/step, 0.492173 hours remaining, 212.449219 MB of memory in use. ENERGY: 9312000 596.6506 1843.6120 1716.7289 92.9457 -212323.5925 18159.3138 0.0000 0.0000 34589.0063 -155325.3352 299.9738 -189914.3415 -155235.2425 298.2143 -55.2654 -20.7702 562309.2594 1.7098 1.6833 LDB: ============= START OF LOAD BALANCING ============== 24224 LDB: ============== END OF LOAD BALANCING =============== 24224 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24224 LDB: ============= START OF LOAD BALANCING ============== 24224.2 LDB: Largest compute 5841 load 0.026096 is 21.9% of average load 0.119167 LDB: Average compute 0.001343 is 1.1% of average load 0.119167 LDB: TIME 24224.2 LOAD: AVG 0.119167 MAX 0.169064 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.578 MB LDB: TIME 24224.2 LOAD: AVG 0.119167 MAX 0.169064 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 24224.2 LOAD: AVG 0.119167 MAX 0.169064 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 24224.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24224.3 PRESSURE: 9313000 97.3616 -144.671 125.959 -144.67 -231.185 -30.8799 125.961 -30.8796 99.5345 GPRESSURE: 9313000 118.483 -134.059 135.574 -127.525 -176.767 19.4665 74.2367 -133.637 111.395 PRESSAVG: 9313000 -17.8429 28.9823 1.24896 28.9822 2.74132 27.7572 1.24897 27.7572 1.65036 GPRESSAVG: 9313000 -17.8517 29.4631 0.912494 28.4647 2.97205 28.1994 1.26424 27.1473 1.56781 TIMING: 9313000 CPU: 24222.5, 0.00259097/step Wall: 24222.5, 0.00259097/step, 0.494444 hours remaining, 212.066406 MB of memory in use. ENERGY: 9313000 599.1748 1785.4393 1713.9278 105.4371 -212058.1770 18209.0996 0.0000 0.0000 34377.8955 -155267.2030 298.1429 -189645.0985 -155178.8987 298.9236 -11.4296 17.7037 562657.7303 -4.4837 -4.4373 PRESSURE: 9314000 -29.1058 -124.744 0.386243 -124.744 -118.535 146.872 0.385439 146.872 42.5911 GPRESSURE: 9314000 -35.4861 -135.721 -13.7338 -137.539 -47.3518 104.348 31.2075 168.735 65.8801 PRESSAVG: 9314000 31.0343 -13.3101 37.7786 -13.3101 -28.1352 17.8955 37.7786 17.8954 11.8479 GPRESSAVG: 9314000 31.0003 -13.4187 37.9748 -13.5106 -28.0145 17.6141 37.4245 18.0895 11.7473 TIMING: 9314000 CPU: 24225.1, 0.0025802/step Wall: 24225.1, 0.0025802/step, 0.491672 hours remaining, 212.265625 MB of memory in use. ENERGY: 9314000 619.2508 1804.3343 1704.8430 98.6439 -212588.8996 18284.4627 0.0000 0.0000 34565.8198 -155511.5450 299.7727 -190077.3648 -155413.6805 298.7505 -35.0166 -5.6526 562737.0327 4.9156 4.9110 PRESSURE: 9315000 73.8829 -120.164 8.41058 -120.164 -183.292 73.7291 8.41022 73.7286 22.2459 GPRESSURE: 9315000 109.6 -34.3529 66.4053 -131.427 -114.453 -8.76653 41.3179 135.76 22.1301 PRESSAVG: 9315000 2.52639 -2.32879 2.65835 -2.32879 33.9214 -5.2235 2.65835 -5.22352 -18.2748 GPRESSAVG: 9315000 2.58028 -2.44768 2.72621 -1.97716 34.1318 -5.16973 3.06942 -5.21869 -18.5756 TIMING: 9315000 CPU: 24227.7, 0.00257687/step Wall: 24227.7, 0.00257687/step, 0.49032 hours remaining, 212.265625 MB of memory in use. ENERGY: 9315000 632.6231 1824.9272 1741.6844 97.6559 -212733.4870 18385.1317 0.0000 0.0000 34320.5274 -155730.9373 297.6454 -190051.4647 -155641.0171 298.7714 -29.0543 5.7590 560728.0567 6.0577 6.0455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9315000 WRITING COORDINATES TO DCD FILE MD.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: 9316000 -133.099 15.6703 113.089 15.6696 60.3781 -63.2998 113.088 -63.2988 -147.006 GPRESSURE: 9316000 -117.315 -8.73172 97.0412 46.2882 97.2253 -65.7381 154.642 -82.7276 -106.889 PRESSAVG: 9316000 -5.084 -13.1389 -0.577477 -13.1388 11.078 8.65032 -0.577512 8.6503 28.8418 GPRESSAVG: 9316000 -5.22732 -13.1131 -0.927204 -12.9703 10.8706 8.98602 -0.649222 8.5341 29.0621 TIMING: 9316000 CPU: 24230.3, 0.00259369/step Wall: 24230.3, 0.00259369/step, 0.492802 hours remaining, 212.390625 MB of memory in use. ENERGY: 9316000 646.4119 1730.6766 1725.7762 92.5419 -212685.7725 18334.9942 0.0000 0.0000 34527.7348 -155627.6369 299.4424 -190155.3717 -155537.2860 298.2370 -73.2421 -42.3264 560722.1489 11.6119 11.5685 LDB: ============= START OF LOAD BALANCING ============== 24234.3 LDB: ============== END OF LOAD BALANCING =============== 24234.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24234.3 LDB: ============= START OF LOAD BALANCING ============== 24234.6 LDB: Largest compute 5842 load 0.025627 is 21.5% of average load 0.119070 LDB: Average compute 0.001344 is 1.1% of average load 0.119070 LDB: TIME 24234.6 LOAD: AVG 0.11907 MAX 0.168807 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.625 MB LDB: TIME 24234.6 LOAD: AVG 0.11907 MAX 0.168807 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 24234.6 LOAD: AVG 0.11907 MAX 0.168807 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: ============== END OF LOAD BALANCING =============== 24234.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24234.6 PRESSURE: 9317000 15.5773 46.8031 -3.33529 46.8036 -127.585 -69.0895 -3.33595 -69.0901 -117.096 GPRESSURE: 9317000 71.9759 12.3681 -131.475 77.5452 -104.063 -86.4475 -5.90381 -73.0835 -90.9997 PRESSAVG: 9317000 -6.20329 3.7128 -7.53046 3.71281 12.6237 5.359 -7.53047 5.3591 -0.356062 GPRESSAVG: 9317000 -6.17391 4.06515 -7.39096 3.68804 12.7418 4.94865 -7.53416 5.7163 -0.327075 TIMING: 9317000 CPU: 24232.9, 0.00259837/step Wall: 24232.9, 0.00259837/step, 0.492969 hours remaining, 210.785156 MB of memory in use. ENERGY: 9317000 604.2995 1784.7736 1734.6836 111.4317 -212726.6830 18326.8630 0.0000 0.0000 34605.0076 -155559.6239 300.1126 -190164.6315 -155462.9167 298.4375 -76.3678 -41.0289 562669.8625 2.0214 2.0803 PRESSURE: 9318000 -28.2346 -17.1301 10.5506 -17.1294 125.291 -121.396 10.5499 -121.397 -88.031 GPRESSURE: 9318000 -5.35936 17.5115 -28.342 31.0883 167.438 -68.1552 78.6412 -110.755 -55.5298 PRESSAVG: 9318000 15.0185 18.0806 15.2328 18.0806 -12.8034 15.4381 15.2328 15.4381 4.30854 GPRESSAVG: 9318000 15.1165 18.0471 15.5412 17.9648 -12.9779 15.539 15.0195 15.4055 4.2064 TIMING: 9318000 CPU: 24235.5, 0.0025815/step Wall: 24235.5, 0.0025815/step, 0.489051 hours remaining, 210.785156 MB of memory in use. ENERGY: 9318000 570.4117 1763.7868 1724.5096 104.6315 -212057.5414 18209.7201 0.0000 0.0000 34536.0499 -155148.4318 299.5145 -189684.4818 -155056.6821 299.1923 3.0085 35.5161 561075.7787 2.1745 2.1150 PRESSURE: 9319000 133.735 15.8878 -97.5827 15.8861 -207.944 -49.547 -97.5823 -49.5473 -87.0349 GPRESSURE: 9319000 205.934 -4.5268 -72.1479 99.6643 -217.055 41.6317 -106.855 -77.7148 -52.9305 PRESSAVG: 9319000 9.00084 0.272142 -29.7219 0.272163 -4.75569 -7.04565 -29.7219 -7.04563 9.23994 GPRESSAVG: 9319000 9.01643 -0.0991563 -30.0703 0.415809 -4.72937 -6.87697 -29.4701 -6.8741 9.10854 TIMING: 9319000 CPU: 24238, 0.00258083/step Wall: 24238, 0.00258083/step, 0.488206 hours remaining, 210.785156 MB of memory in use. ENERGY: 9319000 588.7052 1722.4562 1738.7925 108.9411 -212903.9928 18402.7038 0.0000 0.0000 34597.6256 -155744.7684 300.0486 -190342.3940 -155648.7453 298.8277 -53.7481 -21.3505 562457.3497 4.4950 4.4652 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9320000 WRITING COORDINATES TO RESTART FILE AT STEP 9320000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9320000 39.5071 -64.9661 -86.5399 -64.9655 -64.1588 168.562 -86.5402 168.561 363.561 GPRESSURE: 9320000 65.0018 -71.9874 -95.5817 -54.6005 15.0975 215.125 -207.025 208.444 362.755 PRESSAVG: 9320000 16.761 -0.338897 -6.34295 -0.338871 -4.76485 -0.953885 -6.34293 -0.953962 -2.5799 GPRESSAVG: 9320000 16.7727 -0.132269 -6.68397 -0.619169 -4.70608 -1.03163 -6.01729 -1.17707 -2.4291 TIMING: 9320000 CPU: 24241, 0.00295294/step Wall: 24241, 0.00295294/step, 0.557778 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: 9320000 573.2240 1785.8586 1733.5506 106.2622 -212562.9230 18363.7353 0.0000 0.0000 34362.4876 -155637.8047 298.0093 -190000.2923 -155546.1023 298.2275 112.9697 147.6181 562388.1383 3.1387 3.2125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9320000 WRITING VELOCITIES TO RESTART FILE AT STEP 9320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24245.1 LDB: ============== END OF LOAD BALANCING =============== 24245.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24245.1 LDB: ============= START OF LOAD BALANCING ============== 24245.3 LDB: Largest compute 5842 load 0.024638 is 20.7% of average load 0.119144 LDB: Average compute 0.001343 is 1.1% of average load 0.119144 LDB: TIME 24245.3 LOAD: AVG 0.119144 MAX 0.169161 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 24245.3 LOAD: AVG 0.119144 MAX 0.169161 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.277 MB LDB: TIME 24245.3 LOAD: AVG 0.119144 MAX 0.169161 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.277 MB LDB: ============== END OF LOAD BALANCING =============== 24245.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24245.3 PRESSURE: 9321000 -92.916 -39.6225 -15.2413 -39.6237 -148.785 54.1711 -15.2411 54.1725 -89.3096 GPRESSURE: 9321000 -64.2823 -83.1144 30.6763 -52.1816 -94.8723 69.1272 -9.39012 38.4753 -68.5284 PRESSAVG: 9321000 -27.9268 -30.5662 -17.5636 -30.5662 -12.2239 24.3484 -17.5636 24.3484 59.3169 GPRESSAVG: 9321000 -27.9885 -30.6764 -16.8533 -30.4279 -11.853 24.2411 -18.0455 24.3981 59.0701 TIMING: 9321000 CPU: 24243.6, 0.00260357/step Wall: 24243.6, 0.00260357/step, 0.491061 hours remaining, 211.042969 MB of memory in use. ENERGY: 9321000 594.5722 1803.6242 1717.9279 97.9932 -212418.3045 18103.9648 0.0000 0.0000 34643.1282 -155457.0940 300.4432 -190100.2222 -155370.3740 298.7524 -110.3368 -75.8944 562278.5269 6.3888 6.4095 PRESSURE: 9322000 16.9219 32.0181 230.049 32.0197 148.708 95.5225 230.049 95.5222 44.2201 GPRESSURE: 9322000 71.1321 18.7618 234.687 65.5885 199.119 58.4687 297.101 117.139 40.4814 PRESSAVG: 9322000 -36.6534 -29.6999 4.47625 -29.6999 7.82428 -8.92018 4.47623 -8.92019 26.7981 GPRESSAVG: 9322000 -36.5109 -29.7031 4.29201 -29.6716 7.77736 -9.07455 4.15376 -8.83533 26.9853 TIMING: 9322000 CPU: 24246.2, 0.00258214/step Wall: 24246.2, 0.00258214/step, 0.486304 hours remaining, 211.242188 MB of memory in use. ENERGY: 9322000 591.5105 1733.8434 1763.8435 105.1860 -212687.0567 18552.3085 0.0000 0.0000 34393.3383 -155547.0265 298.2769 -189940.3648 -155459.1162 298.6986 69.9499 103.5774 561590.8849 -0.6770 -0.5827 PRESSURE: 9323000 -151.171 53.33 -102.749 53.3301 -49.1773 -31.3809 -102.748 -31.3824 -191.075 GPRESSURE: 9323000 -123.685 61.6656 -16.9073 52.6609 10.026 -63.1072 -134.026 8.39844 -184.277 PRESSAVG: 9323000 17.9576 -0.618464 42.9375 -0.618437 -2.12416 -20.3011 42.9376 -20.3011 -12.2508 GPRESSAVG: 9323000 18.235 -0.334783 43.0958 -0.81298 -2.17301 -20.0901 43.0613 -20.1648 -12.2988 TIMING: 9323000 CPU: 24248.8, 0.00258688/step Wall: 24248.8, 0.00258688/step, 0.486476 hours remaining, 211.242188 MB of memory in use. ENERGY: 9323000 630.7766 1753.0795 1732.6451 95.8941 -212627.2890 18250.8098 0.0000 0.0000 34434.5030 -155729.5809 298.6339 -190164.0839 -155635.5205 298.3414 -130.4746 -99.3117 561682.3088 1.1942 1.2544 PRESSURE: 9324000 22.9254 32.8597 -134.383 32.8597 -43.5679 85.689 -134.383 85.6901 230.136 GPRESSURE: 9324000 8.92371 23.3187 -28.5309 24.2268 22.4006 118.624 -148.386 23.0687 257.834 PRESSAVG: 9324000 14.5379 3.27949 14.6587 3.27944 6.83471 26.8258 14.6587 26.8258 -11.5946 GPRESSAVG: 9324000 14.4681 2.96242 14.2458 3.7963 6.95425 26.4839 14.7738 26.8015 -11.6052 TIMING: 9324000 CPU: 24251.4, 0.0025837/step Wall: 24251.4, 0.0025837/step, 0.485161 hours remaining, 211.242188 MB of memory in use. ENERGY: 9324000 619.8370 1793.9084 1725.9965 100.2709 -212250.5212 18220.1328 0.0000 0.0000 34631.3382 -155159.0374 300.3409 -189790.3756 -155065.7763 298.6546 69.8311 96.3861 561637.3663 3.2593 3.2724 LDB: ============= START OF LOAD BALANCING ============== 24255.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24255.4 LDB: =============== DONE WITH MIGRATION ================ 24255.4 LDB: ============= START OF LOAD BALANCING ============== 24255.7 LDB: Largest compute 5842 load 0.025002 is 21.0% of average load 0.119165 LDB: Average compute 0.001338 is 1.1% of average load 0.119165 LDB: TIME 24255.7 LOAD: AVG 0.119165 MAX 0.172849 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.273 MB LDB: TIME 24255.7 LOAD: AVG 0.119165 MAX 0.172849 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.473 MB LDB: TIME 24255.7 LOAD: AVG 0.119165 MAX 0.172849 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24255.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24255.7 PRESSURE: 9325000 -118.793 165.638 -83.7945 165.639 -57.2981 -30.6092 -83.7943 -30.6065 -123.352 GPRESSURE: 9325000 -81.5047 230.705 -157.02 161.196 -11.3706 -72.6443 -12.6528 84.1123 -109.801 PRESSAVG: 9325000 -10.9083 -7.38733 -20.382 -7.38734 14.1172 -16.0504 -20.3821 -16.0503 17.7103 GPRESSAVG: 9325000 -11.0794 -7.20492 -20.584 -7.57066 14.1049 -15.7653 -20.1383 -15.9631 17.8835 TIMING: 9325000 CPU: 24254, 0.00259842/step Wall: 24254, 0.00259842/step, 0.487205 hours remaining, 212.066406 MB of memory in use. ENERGY: 9325000 590.9182 1740.4735 1719.8829 116.2230 -212113.2036 17888.3521 0.0000 0.0000 34618.3241 -155439.0298 300.2281 -190057.3539 -155350.1886 299.6443 -99.8144 -67.5588 560922.3771 6.9731 6.9697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9325000 WRITING COORDINATES TO DCD FILE MD.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 -15.1027 -10.3069 -74.0707 -10.307 -276.936 21.2684 -74.071 21.2676 -47.5293 GPRESSURE: 9326000 -9.03552 -33.7634 -147.359 19.9218 -246.164 35.3679 -90.6928 52.7442 12.1687 PRESSAVG: 9326000 -0.332202 3.38442 8.3835 3.38445 12.8668 8.58307 8.3835 8.58307 -23.2291 GPRESSAVG: 9326000 -0.15998 3.60084 8.88177 3.47329 12.5511 8.88849 8.50379 8.23429 -23.2847 TIMING: 9326000 CPU: 24256.6, 0.00267932/step Wall: 24256.6, 0.00267932/step, 0.501628 hours remaining, 212.066406 MB of memory in use. ENERGY: 9326000 577.4408 1821.0319 1725.1965 106.1336 -212498.2352 18388.2713 0.0000 0.0000 34438.3057 -155441.8554 298.6668 -189880.1611 -155344.2775 298.2905 -113.1894 -81.0104 562942.4841 -3.5648 -3.6312 PRESSURE: 9327000 175.879 77.4685 -98.7086 77.467 -181.978 -31.5624 -98.7093 -31.5617 -210.247 GPRESSURE: 9327000 189.958 14.2787 -91.8212 62.2045 -130.101 -63.6285 -83.3635 -32.2915 -184.094 PRESSAVG: 9327000 5.54961 -21.2908 -16.164 -21.2908 -8.71996 25.0263 -16.1639 25.0263 17.2399 GPRESSAVG: 9327000 5.55989 -21.3391 -16.4143 -21.5564 -8.39084 25.2501 -16.4357 24.9075 16.9722 TIMING: 9327000 CPU: 24259.2, 0.00258657/step Wall: 24259.2, 0.00258657/step, 0.483545 hours remaining, 212.066406 MB of memory in use. ENERGY: 9327000 654.4758 1765.3820 1673.0675 94.0855 -212295.7713 18220.0067 0.0000 0.0000 34499.0246 -155389.7291 299.1934 -189888.7537 -155297.4587 298.8893 -72.1151 -41.4123 562418.2493 4.6899 4.7138 PRESSURE: 9328000 184.086 53.2274 64.9324 53.2273 115.545 40.7715 64.9319 40.7698 -214.695 GPRESSURE: 9328000 235.367 40.4849 161.99 -21.8105 135.628 130.905 19.6047 19.6452 -185.952 PRESSAVG: 9328000 -31.5865 3.46117 -24.3923 3.46116 19.6431 20.4381 -24.3923 20.4381 16.1658 GPRESSAVG: 9328000 -31.2384 3.42421 -24.6582 3.68093 19.5645 20.3227 -24.1024 20.5867 16.0401 TIMING: 9328000 CPU: 24261.8, 0.00259771/step Wall: 24261.8, 0.00259771/step, 0.484906 hours remaining, 212.066406 MB of memory in use. ENERGY: 9328000 606.0030 1807.6878 1736.3147 105.9883 -212315.8616 18458.7451 0.0000 0.0000 34539.7371 -155061.3857 299.5465 -189601.1227 -154964.3001 299.0848 28.3121 61.6810 563839.5523 1.4074 1.4554 LDB: ============= START OF LOAD BALANCING ============== 24265.9 LDB: ============== END OF LOAD BALANCING =============== 24265.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24265.9 LDB: ============= START OF LOAD BALANCING ============== 24266.1 LDB: Largest compute 5842 load 0.025971 is 21.8% of average load 0.119165 LDB: Average compute 0.001339 is 1.1% of average load 0.119165 LDB: TIME 24266.1 LOAD: AVG 0.119165 MAX 0.170054 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 24266.1 LOAD: AVG 0.119165 MAX 0.170054 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 24266.1 LOAD: AVG 0.119165 MAX 0.170054 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 24266.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24266.1 PRESSURE: 9329000 -136.946 60.3479 60.1774 60.3468 -97.5035 -52.4141 60.1776 -52.4144 -158.35 GPRESSURE: 9329000 -113.609 133.003 100.364 20.4271 -39.7807 -73.7271 54.5967 -62.5446 -137.042 PRESSAVG: 9329000 22.3835 -14.9908 -0.952903 -14.9908 -8.06379 -6.47105 -0.952893 -6.47108 -9.16886 GPRESSAVG: 9329000 22.159 -15.1727 -0.639322 -14.8539 -8.10371 -6.36963 -1.25801 -6.65198 -8.9751 TIMING: 9329000 CPU: 24264.4, 0.00259466/step Wall: 24264.4, 0.00259466/step, 0.483616 hours remaining, 211.296875 MB of memory in use. ENERGY: 9329000 598.5072 1791.3766 1720.1349 100.5522 -211663.2280 17989.1025 0.0000 0.0000 34559.8770 -154903.6776 299.7212 -189463.5546 -154807.1282 300.1635 -130.9333 -96.8105 563837.7957 1.7170 1.6934 PRESSURE: 9330000 -62.9147 -6.88962 140.871 -6.88974 302.169 0.617254 140.871 0.618371 29.9007 GPRESSURE: 9330000 -37.7217 -3.76451 207.172 12.8052 302.123 -7.90861 117.893 -121.616 102.092 PRESSAVG: 9330000 23.2278 5.89282 3.5212 5.89287 -13.5487 -22.9887 3.52122 -22.9887 7.94371 GPRESSAVG: 9330000 22.9821 5.98963 3.33734 5.70779 -13.4105 -23.388 3.84011 -22.8477 8.08057 TIMING: 9330000 CPU: 24267, 0.0025887/step Wall: 24267, 0.0025887/step, 0.481785 hours remaining, 211.296875 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: 9330000 583.1228 1823.4941 1739.5834 97.3515 -212267.2640 18369.3876 0.0000 0.0000 34690.3891 -154963.9354 300.8530 -189654.3245 -154878.8392 300.3798 89.7182 122.1647 563648.7157 5.8743 5.8841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9330000 WRITING COORDINATES TO DCD FILE MD.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 102.867 15.8698 -102.447 15.87 -11.6707 -0.242394 -102.449 -0.242966 -279.96 GPRESSURE: 9331000 194.864 12.7745 -129.391 -59.1029 -12.4992 56.9157 -159.48 -81.7053 -260.605 PRESSAVG: 9331000 -9.77486 -17.0794 3.93424 -17.0794 -16.1396 12.7108 3.93424 12.7107 11.1454 GPRESSAVG: 9331000 -9.46273 -17.1759 4.36864 -17.0786 -15.989 13.0327 3.4387 12.6865 10.908 TIMING: 9331000 CPU: 24269.6, 0.00260377/step Wall: 24269.6, 0.00260377/step, 0.483868 hours remaining, 211.421875 MB of memory in use. ENERGY: 9331000 617.5192 1729.6769 1696.7982 92.9164 -212000.1363 18112.9686 0.0000 0.0000 34743.7440 -155006.5131 301.3158 -189750.2571 -154900.2317 299.7056 -62.9213 -26.0801 563135.8509 -4.9230 -4.8479 PRESSURE: 9332000 -196.367 -97.8376 -21.9099 -97.8376 -218.473 -32.7945 -21.9097 -32.7937 182.122 GPRESSURE: 9332000 -188.434 -122.725 -32.8193 -60.6994 -162.384 -114.021 -22.6254 2.80039 211.564 PRESSAVG: 9332000 2.80961 -12.4786 13.7913 -12.4785 -21.9507 4.96898 13.7914 4.96902 22.6733 GPRESSAVG: 9332000 2.58961 -12.5203 13.3314 -12.2054 -21.7793 4.52853 14.0828 5.13864 22.7911 TIMING: 9332000 CPU: 24272.2, 0.0025821/step Wall: 24272.2, 0.0025821/step, 0.479123 hours remaining, 211.421875 MB of memory in use. ENERGY: 9332000 581.6360 1781.7726 1746.7963 95.2323 -211779.5974 18005.4989 0.0000 0.0000 34345.7477 -155222.9136 297.8641 -189568.6613 -155136.6184 300.0753 -77.5728 -46.4182 561421.7515 1.1774 1.2005 LDB: ============= START OF LOAD BALANCING ============== 24276.2 LDB: ============== END OF LOAD BALANCING =============== 24276.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24276.2 LDB: ============= START OF LOAD BALANCING ============== 24276.5 LDB: Largest compute 5842 load 0.025987 is 21.8% of average load 0.119196 LDB: Average compute 0.001343 is 1.1% of average load 0.119196 LDB: TIME 24276.5 LOAD: AVG 0.119196 MAX 0.170431 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 24276.5 LOAD: AVG 0.119196 MAX 0.17043 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 24276.5 LOAD: AVG 0.119196 MAX 0.17043 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 24276.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24276.5 PRESSURE: 9333000 137.141 -90.8881 -143.366 -90.8883 -167.139 -11.5972 -143.366 -11.597 71.7933 GPRESSURE: 9333000 187.918 -74.4362 -109.016 -135.942 -109.857 -45.3782 -220.979 -35.3725 53.0447 PRESSAVG: 9333000 3.17735 20.8581 -16.8177 20.8582 11.9173 11.8601 -16.8177 11.8601 -12.1607 GPRESSAVG: 9333000 3.15776 20.7705 -16.757 20.9387 11.8167 12.416 -16.9872 11.2902 -12.0225 TIMING: 9333000 CPU: 24274.8, 0.00259559/step Wall: 24274.8, 0.00259559/step, 0.480904 hours remaining, 211.554688 MB of memory in use. ENERGY: 9333000 574.7128 1812.2030 1737.9552 96.4907 -212167.7155 18105.6364 0.0000 0.0000 34699.3851 -155141.3321 300.9311 -189840.7172 -155045.9466 299.8370 13.9318 43.7019 561039.0889 0.9780 0.9840 PRESSURE: 9334000 -166.644 -71.3635 89.2351 -71.365 -110.31 19.8614 89.2355 19.8609 -135.638 GPRESSURE: 9334000 -159.819 -77.3568 72.8311 -16.1257 -64.58 -71.7701 69.2959 68.7881 -100.876 PRESSAVG: 9334000 -8.37223 -2.3296 3.43568 -2.32956 34.1849 6.52602 3.43571 6.526 -12.6161 GPRESSAVG: 9334000 -7.87719 -1.7743 3.57685 -2.60534 33.8924 6.15473 3.82316 7.26064 -12.6415 TIMING: 9334000 CPU: 24277.4, 0.00257581/step Wall: 24277.4, 0.00257581/step, 0.476526 hours remaining, 211.753906 MB of memory in use. ENERGY: 9334000 605.6860 1748.8175 1749.6928 100.1180 -212143.0579 18012.9926 0.0000 0.0000 34622.5932 -155303.1578 300.2651 -189925.7510 -155208.2666 299.4954 -137.5308 -108.4250 563486.1533 4.3988 4.4579 PRESSURE: 9335000 -80.0154 -37.0786 24.886 -37.0784 78.276 -32.9841 24.8853 -32.9844 205.887 GPRESSURE: 9335000 -47.7071 -28.5269 -51.8329 28.006 136.456 -70.3694 51.9821 -75.7255 217.794 PRESSAVG: 9335000 28.1554 -1.23405 -14.7525 -1.23405 17.7159 -28.7476 -14.7524 -28.7476 -43.7129 GPRESSAVG: 9335000 27.6101 -1.64174 -14.719 -1.1456 18.0554 -28.819 -15.3695 -29.287 -43.4951 TIMING: 9335000 CPU: 24279.9, 0.00258219/step Wall: 24279.9, 0.00258219/step, 0.476988 hours remaining, 211.753906 MB of memory in use. ENERGY: 9335000 590.7967 1770.9876 1720.7148 101.1058 -212656.4102 18603.9208 0.0000 0.0000 34630.2259 -155238.6584 300.3313 -189868.8843 -155150.4507 299.5199 68.0491 102.1812 562526.9818 0.7194 0.7235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9335000 WRITING COORDINATES TO DCD FILE MD.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 186.506 -144.633 -74.7748 -144.633 -383.475 85.1185 -74.7747 85.12 167.888 GPRESSURE: 9336000 240.734 -127.215 -52.8029 -153.791 -334.057 72.4005 -45.5536 77.6375 153.985 PRESSAVG: 9336000 45.3037 5.98913 19.0729 5.98912 -65.1998 15.669 19.073 15.669 9.38405 GPRESSAVG: 9336000 45.4389 6.18035 19.1064 5.79948 -65.5713 15.7752 19.2234 15.9204 9.40437 TIMING: 9336000 CPU: 24282.5, 0.00260008/step Wall: 24282.5, 0.00260008/step, 0.479571 hours remaining, 211.753906 MB of memory in use. ENERGY: 9336000 567.8272 1819.8813 1716.5532 102.6339 -212213.8153 18193.1914 0.0000 0.0000 34400.8931 -155412.8352 298.3424 -189813.7283 -155321.0363 299.5436 -9.6937 20.2207 563069.5740 -3.5040 -3.5760 LDB: ============= START OF LOAD BALANCING ============== 24286.6 LDB: ============== END OF LOAD BALANCING =============== 24286.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24286.6 LDB: ============= START OF LOAD BALANCING ============== 24286.8 LDB: Largest compute 5842 load 0.025699 is 21.6% of average load 0.119101 LDB: Average compute 0.001342 is 1.1% of average load 0.119101 LDB: TIME 24286.8 LOAD: AVG 0.119101 MAX 0.17474 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 24286.8 LOAD: AVG 0.119101 MAX 0.17474 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: TIME 24286.8 LOAD: AVG 0.119101 MAX 0.17474 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24286.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24286.9 PRESSURE: 9337000 61.5441 70.0444 99.1904 70.0442 -16.2517 -57.5635 99.1903 -57.5643 135.96 GPRESSURE: 9337000 49.8339 99.3971 169.502 6.99795 32.171 -99.8412 84.636 -83.7802 193.125 PRESSAVG: 9337000 21.8728 -38.7012 30.751 -38.7013 -23.9324 -17.3564 30.7509 -17.3563 15.7356 GPRESSAVG: 9337000 21.5454 -39.1098 30.3498 -38.7607 -23.575 -17.4942 31.0103 -16.9834 15.3627 TIMING: 9337000 CPU: 24285.1, 0.00259273/step Wall: 24285.1, 0.00259273/step, 0.477495 hours remaining, 212.582031 MB of memory in use. ENERGY: 9337000 600.2729 1764.7275 1738.1898 125.3635 -212510.2638 18483.5052 0.0000 0.0000 34634.3609 -155163.8440 300.3671 -189798.2049 -155064.2129 300.0215 60.4174 91.7100 562104.4722 4.5587 4.4444 PRESSURE: 9338000 -122.582 1.54459 -208.41 1.54429 -51.6098 51.9863 -208.41 51.987 -91.3887 GPRESSURE: 9338000 -50.6102 41.8642 -226.887 6.5099 -40.734 87.5936 -170.153 93.1997 -87.8739 PRESSAVG: 9338000 32.8693 -4.54725 32.2621 -4.54723 -4.43596 -25.3802 32.2621 -25.3801 -5.96461 GPRESSAVG: 9338000 32.8969 -4.77764 32.4333 -4.11093 -4.55947 -25.1678 31.7364 -25.4183 -6.01948 TIMING: 9338000 CPU: 24287.7, 0.00258301/step Wall: 24287.7, 0.00258301/step, 0.474987 hours remaining, 212.781250 MB of memory in use. ENERGY: 9338000 595.2928 1790.6528 1738.2667 109.1568 -211833.5034 17911.0058 0.0000 0.0000 34554.7776 -155134.3509 299.6770 -189689.1285 -155042.2858 300.1241 -88.5269 -59.7394 562292.6055 7.4896 7.4393 PRESSURE: 9339000 -155.732 -186.558 120.169 -186.559 17.9011 -84.005 120.169 -84.0042 -82.4099 GPRESSURE: 9339000 -107.592 -150.837 98.6892 -145.667 28.2938 0.846873 136.431 -89.9207 -46.6019 PRESSAVG: 9339000 -7.48643 -9.12027 -0.108494 -9.12028 3.8704 -15.3761 -0.108532 -15.3762 -5.11286 GPRESSAVG: 9339000 -7.67581 -8.3403 -0.656862 -9.39286 4.02866 -15.2788 0.462745 -15.2985 -4.89585 TIMING: 9339000 CPU: 24290.3, 0.00258523/step Wall: 24290.3, 0.00258523/step, 0.474677 hours remaining, 212.781250 MB of memory in use. ENERGY: 9339000 583.0348 1821.5193 1743.9641 111.1989 -211812.1680 17873.3973 0.0000 0.0000 34506.7482 -155172.3055 299.2604 -189679.0537 -155078.0876 299.7022 -73.4137 -41.9665 562694.5529 -2.9096 -2.8477 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9340000 WRITING COORDINATES TO RESTART FILE AT STEP 9340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9340000 97.8111 -30.725 -95.1787 -30.7245 -39.6155 99.822 -95.1771 99.8214 197.366 GPRESSURE: 9340000 189.896 -133.489 -163.05 13.9838 -40.1818 142.119 -74.1239 97.9284 206.738 PRESSAVG: 9340000 5.8715 6.18766 4.56688 6.18766 13.1111 -8.56899 4.56689 -8.56897 -16.7247 GPRESSAVG: 9340000 5.93004 5.79467 4.26037 6.3708 12.9048 -8.42132 4.37382 -8.83979 -16.6507 TIMING: 9340000 CPU: 24293, 0.00267305/step Wall: 24293, 0.00267305/step, 0.49006 hours remaining, 212.906250 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: 9340000 596.9649 1806.6197 1726.5187 106.5264 -212238.1076 18306.9211 0.0000 0.0000 34426.6773 -155267.8794 298.5660 -189694.5567 -155172.9027 299.9444 85.1872 118.8172 560694.6077 0.7526 0.7281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9340000 LDB: ============= START OF LOAD BALANCING ============== 24297 LDB: ============== END OF LOAD BALANCING =============== 24297 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24297 LDB: ============= START OF LOAD BALANCING ============== 24297.3 LDB: Largest compute 5842 load 0.027117 is 22.8% of average load 0.119190 LDB: Average compute 0.001337 is 1.1% of average load 0.119190 LDB: TIME 24297.3 LOAD: AVG 0.11919 MAX 0.173575 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212 MB LDB: TIME 24297.3 LOAD: AVG 0.11919 MAX 0.173575 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.203 MB LDB: TIME 24297.3 LOAD: AVG 0.11919 MAX 0.173575 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.203 MB LDB: ============== END OF LOAD BALANCING =============== 24297.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24297.3 PRESSURE: 9341000 -197.386 -18.0921 37.6458 -18.0914 -11.0983 0.478999 37.6461 0.47885 65.4068 GPRESSURE: 9341000 -215.582 -17.7185 97.8919 -50.7104 135.676 77.3981 45.8768 1.40508 26.137 PRESSAVG: 9341000 20.7217 11.8265 38.2431 11.8265 -14.7585 7.40575 38.2431 7.40572 5.39746 GPRESSAVG: 9341000 20.5762 11.8784 38.6264 11.7087 -14.6866 7.19725 38.1672 7.57119 5.27276 TIMING: 9341000 CPU: 24295.6, 0.00261502/step Wall: 24295.6, 0.00261502/step, 0.478694 hours remaining, 210.785156 MB of memory in use. ENERGY: 9341000 614.8131 1793.6207 1726.8882 99.4889 -211796.4279 18029.7210 0.0000 0.0000 34431.0610 -155100.8349 298.6040 -189531.8959 -155008.7802 298.8680 -47.6924 -17.9228 562060.5120 3.7869 3.7208 PRESSURE: 9342000 37.736 -75.3609 -116.991 -75.3602 35.6794 -90.3917 -116.99 -90.3918 -1.84281 GPRESSURE: 9342000 64.8933 -73.1964 -51.0389 -69.0428 70.5868 -30.7535 -148.828 -116.052 45.3669 PRESSAVG: 9342000 -6.49696 -3.56364 18.2488 -3.56364 -10.0251 1.93606 18.2488 1.93608 17.62 GPRESSAVG: 9342000 -6.87903 -3.10499 18.3433 -3.66991 -9.75496 1.90201 18.3329 1.64412 17.4102 TIMING: 9342000 CPU: 24298.2, 0.00259003/step Wall: 24298.2, 0.00259003/step, 0.4734 hours remaining, 210.785156 MB of memory in use. ENERGY: 9342000 591.3825 1773.8219 1721.8957 102.5410 -211718.5047 18105.0311 0.0000 0.0000 34723.4512 -154700.3813 301.1398 -189423.8324 -154601.2216 300.2089 23.8575 60.2823 560734.9198 0.3660 0.2587 PRESSURE: 9343000 -176.41 -49.5085 -119.969 -49.5088 -173.451 128.009 -119.969 128.009 -196.545 GPRESSURE: 9343000 -142.326 -69.6532 -167.436 9.19194 -166.294 150.849 -15.4981 98.3457 -135.736 PRESSAVG: 9343000 13.5929 -25.5825 -1.88232 -25.5825 -10.6634 15.9504 -1.88235 15.9504 -22.6104 GPRESSAVG: 9343000 14.1701 -26.0192 -2.1495 -25.2061 -10.813 15.7732 -1.91247 16.5416 -22.6548 TIMING: 9343000 CPU: 24300.8, 0.00258641/step Wall: 24300.8, 0.00258641/step, 0.472019 hours remaining, 210.785156 MB of memory in use. ENERGY: 9343000 585.1617 1774.5271 1746.3818 105.1642 -211776.2581 17958.6639 0.0000 0.0000 34527.8659 -155078.4934 299.4436 -189606.3593 -154987.4252 300.2276 -182.1352 -148.1186 563411.9741 -6.5603 -6.4326 PRESSURE: 9344000 -455.424 74.9724 -75.9779 74.9706 -120.658 7.40166 -75.9781 7.40103 -172.154 GPRESSURE: 9344000 -396.588 84.9947 -90.0807 -11.3338 -102.698 -47.9736 -36.3513 82.656 -149.737 PRESSAVG: 9344000 -0.998615 -1.2681 7.79633 -1.26808 34.6838 -1.63277 7.79635 -1.63277 -37.5216 GPRESSAVG: 9344000 -1.3264 -1.15656 7.78245 -1.58511 34.8181 -1.80804 7.85782 -2.01883 -37.3508 TIMING: 9344000 CPU: 24303.4, 0.0025866/step Wall: 24303.4, 0.0025866/step, 0.471336 hours remaining, 210.785156 MB of memory in use. ENERGY: 9344000 624.9022 1776.4629 1729.6924 98.2831 -211659.3707 17879.5717 0.0000 0.0000 34480.9459 -155069.5125 299.0366 -189550.4584 -154980.3872 300.1847 -249.4120 -216.3408 565105.8845 -1.2788 -1.2864 LDB: ============= START OF LOAD BALANCING ============== 24307.4 LDB: ============== END OF LOAD BALANCING =============== 24307.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24307.4 LDB: ============= START OF LOAD BALANCING ============== 24307.7 LDB: Largest compute 5842 load 0.027600 is 23.2% of average load 0.119144 LDB: Average compute 0.001340 is 1.1% of average load 0.119144 LDB: TIME 24307.7 LOAD: AVG 0.119144 MAX 0.17004 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 24307.7 LOAD: AVG 0.119144 MAX 0.17004 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: TIME 24307.7 LOAD: AVG 0.119144 MAX 0.17004 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.984 MB LDB: ============== END OF LOAD BALANCING =============== 24307.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24307.7 PRESSURE: 9345000 13.3233 -8.27998 -47.8579 -8.2802 -249.792 -4.03922 -47.8585 -4.03885 88.4822 GPRESSURE: 9345000 33.8184 -29.7601 -10.9581 57.0239 -185.189 72.8455 -18.93 -1.86851 107.557 PRESSAVG: 9345000 -15.3715 19.2897 -11.412 19.2897 -9.01183 -11.6196 -11.4121 -11.6196 33.9985 GPRESSAVG: 9345000 -15.2872 19.7583 -11.1364 19.4748 -9.02971 -11.4011 -11.3221 -11.5217 33.7624 TIMING: 9345000 CPU: 24305.9, 0.00259472/step Wall: 24305.9, 0.00259472/step, 0.472096 hours remaining, 210.582031 MB of memory in use. ENERGY: 9345000 604.6610 1772.5823 1743.3206 90.0371 -212311.8056 18125.3237 0.0000 0.0000 34396.9819 -155578.8991 298.3085 -189975.8810 -155481.0244 300.3074 -49.3287 -14.6046 560228.9054 3.2051 3.1485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9345000 WRITING COORDINATES TO DCD FILE MD.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 51.2913 -9.09622 17.5631 -9.096 -71.9549 105.686 17.5634 105.685 12.0946 GPRESSURE: 9346000 99.1693 28.6128 -30.0796 -55.918 -7.10314 69.6247 -56.6839 52.4336 -6.03918 PRESSAVG: 9346000 9.90468 1.92156 7.73893 1.92157 -30.315 14.8587 7.73894 14.8587 19.1619 GPRESSAVG: 9346000 9.72745 1.52622 7.73543 2.33584 -30.4015 15.4323 7.68457 14.7211 19.0476 TIMING: 9346000 CPU: 24308.8, 0.00282544/step Wall: 24308.8, 0.00282544/step, 0.513288 hours remaining, 210.707031 MB of memory in use. ENERGY: 9346000 594.2257 1741.7969 1733.8886 95.7547 -212296.8839 18288.5520 0.0000 0.0000 34420.6580 -155422.0079 298.5138 -189842.6660 -155330.8729 298.8130 -2.8563 28.6757 562292.7238 -0.4162 -0.5421 PRESSURE: 9347000 -134.478 11.4127 1.59277 11.4119 -226.624 -164.878 1.59288 -164.877 -239.145 GPRESSURE: 9347000 -157.09 -21.5845 -57.4536 25.946 -180.092 -249.931 1.86693 -102.774 -166.237 PRESSAVG: 9347000 -8.96542 -0.430238 -4.98343 -0.430244 -1.3502 -0.311615 -4.98341 -0.311628 -5.35462 GPRESSAVG: 9347000 -9.07204 -0.771022 -5.0919 -0.393285 -1.39391 -0.722484 -5.15424 -0.0916792 -5.33926 TIMING: 9347000 CPU: 24311.4, 0.00258435/step Wall: 24311.4, 0.00258435/step, 0.468773 hours remaining, 210.707031 MB of memory in use. ENERGY: 9347000 633.6145 1756.4659 1721.0532 100.6484 -212127.0528 17988.7045 0.0000 0.0000 34603.3672 -155323.1992 300.0983 -189926.5663 -155226.6103 299.3284 -200.0823 -167.8064 562472.8141 -5.2234 -5.2684 PRESSURE: 9348000 119.965 -1.03446 -63.1601 -1.03539 16.3148 91.019 -63.1598 91.0197 195.668 GPRESSURE: 9348000 90.2334 21.5196 -118.17 -39.912 78.3583 129.677 10.8231 97.9729 254.984 PRESSAVG: 9348000 -3.01584 -6.8078 -0.218095 -6.80777 -22.5768 8.83869 -0.2181 8.83865 25.4406 GPRESSAVG: 9348000 -3.02659 -6.3257 -0.480503 -6.9278 -22.7172 8.93118 0.160273 8.55708 25.4383 TIMING: 9348000 CPU: 24314, 0.00259424/step Wall: 24314, 0.00259424/step, 0.469846 hours remaining, 210.707031 MB of memory in use. ENERGY: 9348000 583.2778 1815.5850 1744.8667 108.8695 -212590.4353 18343.0394 0.0000 0.0000 34499.3950 -155495.4018 299.1966 -189994.7968 -155404.4868 299.4495 110.6491 141.1918 559841.3031 -0.0507 -0.1018 LDB: ============= START OF LOAD BALANCING ============== 24318 LDB: ============== END OF LOAD BALANCING =============== 24318 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24318 LDB: ============= START OF LOAD BALANCING ============== 24318.3 LDB: Largest compute 5842 load 0.026615 is 22.3% of average load 0.119242 LDB: Average compute 0.001335 is 1.1% of average load 0.119242 LDB: TIME 24318.3 LOAD: AVG 0.119242 MAX 0.170997 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 24318.3 LOAD: AVG 0.119242 MAX 0.170997 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: TIME 24318.3 LOAD: AVG 0.119242 MAX 0.170997 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24318.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24318.3 PRESSURE: 9349000 -63.5857 31.5432 -77.9119 31.5448 -47.0979 -111.556 -77.9119 -111.558 -142.507 GPRESSURE: 9349000 -34.0178 33.8629 -64.3935 10.4176 -1.17564 -141.237 -80.4249 -99.0377 -113.306 PRESSAVG: 9349000 -11.6474 -3.95551 7.52344 -3.9555 -8.17275 30.749 7.52346 30.749 4.2781 GPRESSAVG: 9349000 -11.4099 -3.92875 7.65765 -4.07605 -7.99856 30.2472 7.2452 30.9421 4.00055 TIMING: 9349000 CPU: 24316.6, 0.00260531/step Wall: 24316.6, 0.00260531/step, 0.471127 hours remaining, 212.324219 MB of memory in use. ENERGY: 9349000 621.0296 1827.8006 1713.2716 104.5265 -212445.4593 18250.7143 0.0000 0.0000 34390.6805 -155537.4363 298.2538 -189928.1167 -155451.5181 298.8025 -84.3968 -49.4999 561772.4765 -5.1807 -5.1360 WRITING COORDINATES TO DCD FILE MD.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: 9350000 28.8941 -86.5595 -127.691 -86.5585 55.5455 -16.6193 -127.69 -16.62 152.648 GPRESSURE: 9350000 27.8569 -133.899 -124.987 -135.372 137.506 97.192 -90.2875 -132.964 171.637 PRESSAVG: 9350000 -3.13378 8.37592 22.2509 8.37595 9.4669 -31.2448 22.2509 -31.2448 -14.3945 GPRESSAVG: 9350000 -2.98209 8.04279 22.1786 8.47733 9.11483 -31.1007 22.2232 -31.2456 -14.0815 TIMING: 9350000 CPU: 24319.2, 0.00259553/step Wall: 24319.2, 0.00259553/step, 0.468637 hours remaining, 212.324219 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: 9350000 630.2417 1772.7265 1723.7451 113.3182 -212452.6017 18315.5600 0.0000 0.0000 34386.2713 -155510.7388 298.2156 -189897.0101 -155421.2165 299.0689 79.0294 112.3333 561913.7104 -2.6871 -2.6496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9350000 PRESSURE: 9351000 -5.0183 21.9506 7.35901 21.9511 -268.884 58.0921 7.35859 58.0944 -156.605 GPRESSURE: 9351000 20.8041 104.671 -19.7059 47.2098 -225.446 82.1772 131.99 90.5826 -132.993 PRESSAVG: 9351000 1.403 24.9623 -9.60437 24.9623 10.1919 37.8601 -9.60442 37.8601 -7.59609 GPRESSAVG: 9351000 1.25814 25.0031 -9.59626 24.7266 10.4138 37.6595 -9.20467 37.727 -7.69635 TIMING: 9351000 CPU: 24321.7, 0.00258743/step Wall: 24321.7, 0.00258743/step, 0.466456 hours remaining, 212.324219 MB of memory in use. ENERGY: 9351000 604.2442 1789.9551 1729.4866 102.8721 -212258.1132 18168.0703 0.0000 0.0000 34596.9584 -155266.5264 300.0428 -189863.4848 -155170.5274 299.3199 -143.5024 -112.5452 561810.6177 1.3330 1.3252 PRESSURE: 9352000 86.4266 -202.92 177.215 -202.92 109.359 106.353 177.216 106.354 -149.232 GPRESSURE: 9352000 85.0782 -221.514 138.957 -175.749 136.47 128.455 183.682 67.7408 -74.8816 PRESSAVG: 9352000 -28.8989 -21.7345 34.4969 -21.7345 -11.6922 19.2794 34.4969 19.2794 51.0772 GPRESSAVG: 9352000 -28.6674 -21.339 34.1463 -21.7757 -11.6798 19.2528 34.2829 19.3942 50.7572 TIMING: 9352000 CPU: 24324.3, 0.00258349/step Wall: 24324.3, 0.00258349/step, 0.465028 hours remaining, 212.324219 MB of memory in use. ENERGY: 9352000 622.8676 1810.4784 1736.4142 92.4365 -212272.6997 18093.8529 0.0000 0.0000 34800.6932 -155115.9569 301.8097 -189916.6500 -155022.7458 299.9303 15.5178 48.8889 559595.7754 3.4954 3.4700 LDB: ============= START OF LOAD BALANCING ============== 24328.4 LDB: ============== END OF LOAD BALANCING =============== 24328.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24328.4 LDB: ============= START OF LOAD BALANCING ============== 24328.6 LDB: Largest compute 5842 load 0.025825 is 21.7% of average load 0.119209 LDB: Average compute 0.001340 is 1.1% of average load 0.119209 LDB: TIME 24328.6 LOAD: AVG 0.119209 MAX 0.170497 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.059 MB LDB: TIME 24328.6 LOAD: AVG 0.119209 MAX 0.170497 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.258 MB LDB: TIME 24328.6 LOAD: AVG 0.119209 MAX 0.170497 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24328.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24328.6 PRESSURE: 9353000 146.435 21.1535 177.894 21.1533 163.842 -81.5948 177.893 -81.594 306.498 GPRESSURE: 9353000 237.233 -11.2327 129.099 26.4165 181.659 -157.223 182.278 -18.4907 300.825 PRESSAVG: 9353000 27.2415 -29.6794 -37.5155 -29.6794 22.9751 -9.06921 -37.5155 -9.06914 -19.8215 GPRESSAVG: 9353000 27.1135 -29.6252 -37.1477 -29.27 22.9467 -8.56574 -37.1312 -9.6694 -19.3351 TIMING: 9353000 CPU: 24326.9, 0.00260072/step Wall: 24326.9, 0.00260072/step, 0.467407 hours remaining, 210.835938 MB of memory in use. ENERGY: 9353000 588.3164 1805.2595 1734.4194 96.5052 -212653.5647 18684.6954 0.0000 0.0000 34618.1067 -155126.2620 300.2262 -189744.3688 -155037.6725 300.4103 205.5916 239.9056 560969.3719 10.1317 10.2417 PRESSURE: 9354000 -127.714 -105.729 69.5586 -105.73 -6.74429 13.2719 69.5596 13.2719 41.3376 GPRESSURE: 9354000 -99.4451 -55.5579 117.817 -27.4613 34.0246 1.46991 97.7706 46.0832 83.8526 PRESSAVG: 9354000 17.5035 -5.40297 -10.0948 -5.40295 -29.4574 18.8361 -10.0948 18.8361 5.15775 GPRESSAVG: 9354000 17.357 -5.34083 -9.75369 -5.77358 -29.2441 19.0228 -10.4911 18.6236 4.98787 TIMING: 9354000 CPU: 24329.5, 0.00258635/step Wall: 24329.5, 0.00258635/step, 0.464107 hours remaining, 210.835938 MB of memory in use. ENERGY: 9354000 600.3919 1770.7960 1725.0135 102.4286 -212019.7788 18090.9137 0.0000 0.0000 34432.7020 -155297.5331 298.6182 -189730.2350 -155199.7899 300.4461 -31.0401 6.1440 561076.4279 -2.2654 -2.2998 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9355000 WRITING COORDINATES TO RESTART FILE AT STEP 9355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9355000 81.9373 -52.5636 -145.037 -52.5644 -221.633 24.8499 -145.038 24.8497 -65.2067 GPRESSURE: 9355000 120.321 -41.4752 -154.444 -88.7949 -178.213 95.8924 -151.348 34.1135 -43.0269 PRESSAVG: 9355000 -2.4306 20.806 -13.1842 20.8061 9.37328 6.49429 -13.1841 6.49424 -11.0306 GPRESSAVG: 9355000 -2.45799 20.9958 -13.5932 21.205 9.224 6.20892 -13.049 6.85191 -11.0302 TIMING: 9355000 CPU: 24332.2, 0.00266829/step Wall: 24332.2, 0.00266829/step, 0.478069 hours remaining, 210.835938 MB of memory in use. ENERGY: 9355000 615.2439 1763.9243 1708.8583 100.0962 -212453.3403 18215.6623 0.0000 0.0000 34522.9039 -155526.6515 299.4005 -190049.5554 -155428.5271 298.9613 -68.3009 -33.6397 563372.2795 -1.3626 -1.4214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9355000 PRESSURE: 9356000 -27.1749 24.7108 -33.1976 24.7107 31.6223 9.58339 -33.198 9.5843 -277.943 GPRESSURE: 9356000 34.9023 31.8351 -72.2112 19.6509 50.5056 9.78583 -11.4824 4.35533 -269.769 PRESSAVG: 9356000 42.2252 6.68933 4.80038 6.68936 -38.5166 -9.09288 4.80034 -9.09289 -11.5832 GPRESSAVG: 9356000 42.4168 6.07219 4.7984 5.94224 -38.555 -9.27794 4.70262 -8.94466 -11.9081 TIMING: 9356000 CPU: 24334.8, 0.00258735/step Wall: 24334.8, 0.00258735/step, 0.462849 hours remaining, 210.835938 MB of memory in use. ENERGY: 9356000 588.8970 1774.3055 1731.7709 97.9371 -212289.8432 18076.4537 0.0000 0.0000 34513.5355 -155506.9435 299.3193 -190020.4790 -155410.5437 298.5420 -91.1652 -61.4537 561824.3859 -2.6249 -2.6821 LDB: ============= START OF LOAD BALANCING ============== 24338.8 LDB: ============== END OF LOAD BALANCING =============== 24338.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24338.8 LDB: ============= START OF LOAD BALANCING ============== 24339.1 LDB: Largest compute 5842 load 0.026357 is 22.1% of average load 0.119138 LDB: Average compute 0.001345 is 1.1% of average load 0.119138 LDB: TIME 24339.1 LOAD: AVG 0.119138 MAX 0.168233 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.285 MB LDB: TIME 24339.1 LOAD: AVG 0.119138 MAX 0.168233 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.285 MB LDB: TIME 24339.1 LOAD: AVG 0.119138 MAX 0.168233 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24339.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24339.1 PRESSURE: 9357000 -49.4674 22.5437 -17.0822 22.5443 229.001 -12.1975 -17.0831 -12.1991 321.404 GPRESSURE: 9357000 10.9955 29.3077 -12.2546 -16.7602 264.655 -149.953 -57.2689 12.8805 319.449 PRESSAVG: 9357000 3.11877 12.6651 4.49613 12.6651 50.0901 -7.57214 4.49616 -7.57211 -44.2603 GPRESSAVG: 9357000 3.04916 13.0014 5.09708 12.9679 49.9504 -7.81537 4.36174 -7.20142 -43.89 TIMING: 9357000 CPU: 24337.4, 0.00258958/step Wall: 24337.4, 0.00258958/step, 0.462527 hours remaining, 210.578125 MB of memory in use. ENERGY: 9357000 582.5598 1801.8878 1724.0247 94.0234 -212548.4146 18538.7643 0.0000 0.0000 34434.6193 -155372.5353 298.6349 -189807.1546 -155280.8121 299.7560 166.9792 198.3664 562732.3873 2.9828 3.0365 PRESSURE: 9358000 -7.03176 112.854 -38.2511 112.853 -71.2123 -132.575 -38.2515 -132.575 13.667 GPRESSURE: 9358000 0.55793 -7.06451 -22.6343 91.4407 -32.7946 -107.572 8.84716 -194.88 65.3053 PRESSAVG: 9358000 30.3756 20.5811 10.2923 20.581 -24.4622 -14.7856 10.2923 -14.7856 8.7294 GPRESSAVG: 9358000 30.3902 20.3329 9.83346 20.7119 -24.3439 -14.7642 10.5912 -14.6611 8.45794 TIMING: 9358000 CPU: 24340, 0.00259369/step Wall: 24340, 0.00259369/step, 0.462541 hours remaining, 210.578125 MB of memory in use. ENERGY: 9358000 602.5044 1820.2522 1726.9600 97.6637 -212253.3546 18105.6224 0.0000 0.0000 34372.8157 -155527.5363 298.0989 -189900.3520 -155436.7345 299.2712 -21.5257 11.0229 561888.3262 4.8809 4.8347 PRESSURE: 9359000 38.5555 -99.7908 -105.335 -99.7915 -36.4947 -125.53 -105.335 -125.531 7.5475 GPRESSURE: 9359000 84.3231 -61.2321 -106.81 -90.3897 29.0647 -108.46 -155.18 -191.234 -16.4223 PRESSAVG: 9359000 34.2564 -9.79212 9.77582 -9.79213 9.08035 -0.402649 9.77578 -0.402615 -32.484 GPRESSAVG: 9359000 34.1068 -9.39477 10.106 -10.1954 9.31473 -0.0503306 9.50119 -0.520376 -32.7156 TIMING: 9359000 CPU: 24342.5, 0.00259329/step Wall: 24342.5, 0.00259329/step, 0.46175 hours remaining, 210.578125 MB of memory in use. ENERGY: 9359000 582.4854 1839.6348 1746.2511 108.3365 -212467.7379 18279.6922 0.0000 0.0000 34549.5962 -155361.7416 299.6320 -189911.3378 -155268.6231 298.6377 3.2028 32.3218 561690.3285 3.6176 3.5687 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9360000 WRITING COORDINATES TO RESTART FILE AT STEP 9360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9360000 81.4709 -115.853 16.9419 -115.853 -13.0339 -10.0515 16.9412 -10.0511 73.3712 GPRESSURE: 9360000 106.842 -125.142 -20.4345 -53.4794 60.2275 25.5217 -49.6946 -7.39923 80.3156 PRESSAVG: 9360000 26.915 12.8634 -6.15344 12.8635 3.45828 -19.8053 -6.15345 -19.8053 -33.7905 GPRESSAVG: 9360000 26.535 12.7486 -5.8807 13.2577 3.69695 -19.5239 -5.94119 -19.8027 -33.5738 TIMING: 9360000 CPU: 24345.2, 0.00260817/step Wall: 24345.2, 0.00260817/step, 0.463675 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: 9360000 579.9009 1775.3034 1723.0158 104.0665 -212276.9007 18295.6075 0.0000 0.0000 34481.7042 -155317.3024 299.0432 -189799.0066 -155232.0172 299.2278 47.2694 82.4618 561241.4677 -1.1391 -1.1140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9360000 LDB: ============= START OF LOAD BALANCING ============== 24349.2 LDB: ============== END OF LOAD BALANCING =============== 24349.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24349.2 LDB: ============= START OF LOAD BALANCING ============== 24349.5 LDB: Largest compute 5842 load 0.026041 is 21.8% of average load 0.119213 LDB: Average compute 0.001342 is 1.1% of average load 0.119213 LDB: TIME 24349.5 LOAD: AVG 0.119213 MAX 0.168268 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.848 MB LDB: TIME 24349.5 LOAD: AVG 0.119213 MAX 0.168268 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 24349.5 LOAD: AVG 0.119213 MAX 0.168268 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24349.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24349.5 PRESSURE: 9361000 -36.8501 13.2908 -36.5053 13.2908 -20.8856 30.3228 -36.5049 30.3233 -28.6361 GPRESSURE: 9361000 37.6045 -0.737406 -52.3061 -21.6693 -4.6968 -76.0945 -30.8685 54.5568 -23.898 PRESSAVG: 9361000 -38.5323 -0.541286 40.6295 -0.541266 24.5486 31.1359 40.6295 31.1359 6.58271 GPRESSAVG: 9361000 -38.3538 -0.834822 40.3962 -0.0012423 24.4929 30.9406 41.0529 31.269 6.46867 TIMING: 9361000 CPU: 24347.8, 0.00260705/step Wall: 24347.8, 0.00260705/step, 0.462751 hours remaining, 211.679688 MB of memory in use. ENERGY: 9361000 597.7451 1825.7342 1749.7569 96.0359 -212057.6838 18223.8281 0.0000 0.0000 34443.2175 -155121.3661 298.7094 -189564.5836 -155036.9668 299.7791 -28.7906 3.0032 560951.6562 -2.4670 -2.4641 PRESSURE: 9362000 211.068 -77.643 -55.4691 -77.6437 94.5972 34.2751 -55.4694 34.2751 77.1941 GPRESSURE: 9362000 256.744 -138.69 -104.525 -85.3322 63.0737 -9.52952 -50.2794 45.2593 170.872 PRESSAVG: 9362000 53.67 28.5882 3.91165 28.5882 -16.3747 -1.22415 3.91164 -1.2241 -19.122 GPRESSAVG: 9362000 53.7152 28.4703 3.74154 28.0288 -16.3392 -1.66148 3.68966 -1.1863 -19.2095 TIMING: 9362000 CPU: 24350.3, 0.00258617/step Wall: 24350.3, 0.00258617/step, 0.458327 hours remaining, 211.679688 MB of memory in use. ENERGY: 9362000 599.0375 1809.6245 1748.1072 118.3333 -212609.5825 18416.1943 0.0000 0.0000 34745.0065 -155173.2792 301.3267 -189918.2858 -155073.6932 299.8232 127.6199 163.5631 561825.1073 6.0578 6.0555 PRESSURE: 9363000 -292.313 100.859 -66.7276 100.859 -253.928 -84.1005 -66.7287 -84.1013 -291.382 GPRESSURE: 9363000 -213.55 124.436 -110.341 92.4464 -261.597 -118.911 -11.0197 -11.5986 -249.839 PRESSAVG: 9363000 -3.65751 28.4516 1.3753 28.4515 -6.81657 -4.12703 1.37527 -4.12705 2.43394 GPRESSAVG: 9363000 -3.72806 28.8009 1.47912 28.3893 -6.65828 -3.57537 1.17134 -4.18192 2.48663 TIMING: 9363000 CPU: 24352.9, 0.00258176/step Wall: 24352.9, 0.00258176/step, 0.456828 hours remaining, 211.679688 MB of memory in use. ENERGY: 9363000 590.4562 1765.0916 1751.7702 106.5531 -211823.5971 17825.1830 0.0000 0.0000 34384.5736 -155399.9692 298.2009 -189784.5428 -155305.0115 299.8334 -279.2078 -241.6619 563051.7490 -2.6800 -2.6332 PRESSURE: 9364000 -87.101 65.7645 -150.629 65.764 -157.544 -95.8626 -150.628 -95.8615 -179.369 GPRESSURE: 9364000 -30.9074 25.5512 -178.367 77.3012 -143.172 -18.4374 -191.309 -126.185 -161.233 PRESSAVG: 9364000 -28.6912 9.77927 10.5213 9.77927 -8.27067 -15.4007 10.5213 -15.4007 31.9311 GPRESSAVG: 9364000 -28.8553 9.66212 10.6802 9.67845 -8.00829 -15.6563 10.565 -15.5583 31.8039 TIMING: 9364000 CPU: 24355.5, 0.00258603/step Wall: 24355.5, 0.00258603/step, 0.456864 hours remaining, 211.679688 MB of memory in use. ENERGY: 9364000 595.0231 1809.9568 1703.8316 89.0372 -212008.7400 17997.9829 0.0000 0.0000 34298.8677 -155514.0408 297.4576 -189812.9084 -155420.9132 298.9525 -141.3382 -111.7710 561851.2408 -1.6769 -1.6866 LDB: ============= START OF LOAD BALANCING ============== 24359.6 LDB: ============== END OF LOAD BALANCING =============== 24359.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24359.6 LDB: ============= START OF LOAD BALANCING ============== 24359.8 LDB: Largest compute 5842 load 0.026581 is 22.3% of average load 0.119081 LDB: Average compute 0.001342 is 1.1% of average load 0.119081 LDB: TIME 24359.8 LOAD: AVG 0.119081 MAX 0.167145 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.25 MB LDB: TIME 24359.8 LOAD: AVG 0.119081 MAX 0.167145 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.457 MB LDB: TIME 24359.8 LOAD: AVG 0.119081 MAX 0.167145 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.457 MB LDB: ============== END OF LOAD BALANCING =============== 24359.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24359.8 WRITING COORDINATES TO DCD FILE MD.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: 9365000 -119.236 -129.722 125.583 -129.721 102.564 154.49 125.583 154.491 -37.3261 GPRESSURE: 9365000 -28.1079 -38.9525 94.8746 -160.01 117.334 224.436 183.056 81.8813 -33.1187 PRESSAVG: 9365000 -5.61306 4.76164 3.00817 4.76161 -22.7283 -1.2936 3.00812 -1.29365 32.4576 GPRESSAVG: 9365000 -5.50999 4.77448 2.93254 4.95198 -22.7245 -0.638089 3.14911 -1.73925 32.5473 TIMING: 9365000 CPU: 24358.1, 0.00261408/step Wall: 24358.1, 0.00261408/step, 0.461095 hours remaining, 211.421875 MB of memory in use. ENERGY: 9365000 614.8666 1811.6977 1748.8293 95.5269 -211976.6141 18092.4629 0.0000 0.0000 34377.3031 -155235.9275 298.1378 -189613.2306 -155146.0661 299.1361 -17.9993 18.7024 560178.7799 1.3721 1.4376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9365000 PRESSURE: 9366000 -138.853 10.016 -0.773571 10.016 -60.1593 -28.9105 -0.773202 -28.9097 -232.058 GPRESSURE: 9366000 -95.7512 -17.373 -21.7719 69.0463 -17.1027 -39.0701 -64.6946 18.5446 -217.943 PRESSAVG: 9366000 -9.45751 10.7037 -5.46698 10.7037 -8.77357 -27.0833 -5.46701 -27.0833 16.8393 GPRESSAVG: 9366000 -9.19537 11.1213 -5.1854 10.6035 -9.03723 -27.5368 -5.95856 -26.3522 16.6497 TIMING: 9366000 CPU: 24360.7, 0.00258838/step Wall: 24360.7, 0.00258838/step, 0.455843 hours remaining, 211.421875 MB of memory in use. ENERGY: 9366000 593.1156 1828.0639 1712.0778 95.3066 -212147.3979 18140.8362 0.0000 0.0000 34489.6046 -155288.3932 299.1117 -189777.9978 -155191.5859 299.6489 -143.6903 -110.2655 562930.8410 -0.4639 -0.5276 PRESSURE: 9367000 -220.751 -104.965 -146.337 -104.966 -54.7211 122.21 -146.337 122.21 -31.2382 GPRESSURE: 9367000 -116.169 -112.16 -149.653 -93.3076 -66.5626 137.722 -90.0753 108.044 -22.858 PRESSAVG: 9367000 -18.2946 25.1763 -28.4354 25.1763 -12.6023 -20.5924 -28.4354 -20.5924 34.7778 GPRESSAVG: 9367000 -18.347 25.1896 -28.7338 25.2369 -12.4079 -20.7721 -28.4097 -20.6683 34.547 TIMING: 9367000 CPU: 24363.3, 0.0025853/step Wall: 24363.3, 0.0025853/step, 0.454583 hours remaining, 211.421875 MB of memory in use. ENERGY: 9367000 623.4588 1793.6055 1733.0448 103.7365 -212112.2090 18250.2759 0.0000 0.0000 34631.7223 -154976.3653 300.3443 -189608.0876 -154885.1676 300.1643 -102.2366 -68.5298 562322.1376 1.2937 1.2640 PRESSURE: 9368000 79.0091 -60.1772 59.1428 -60.1759 -229.501 -85.9959 59.1436 -85.9976 99.4447 GPRESSURE: 9368000 152.014 -126.229 126.483 28.1954 -208.08 -95.7658 -4.73751 -20.5079 105.925 PRESSAVG: 9368000 -6.17341 -14.3171 23.2188 -14.3171 -1.66748 -3.93121 23.2188 -3.93119 13.7245 GPRESSAVG: 9368000 -6.18947 -14.4131 22.9529 -14.4225 -1.88743 -3.89167 23.4889 -3.96922 13.9729 TIMING: 9368000 CPU: 24365.9, 0.00258171/step Wall: 24365.9, 0.00258171/step, 0.453234 hours remaining, 211.421875 MB of memory in use. ENERGY: 9368000 594.4268 1750.3916 1736.0310 104.2340 -212879.9016 18473.1419 0.0000 0.0000 35097.9675 -155123.7089 304.3878 -190221.6764 -155024.5568 300.1396 -17.0159 16.6194 563257.7839 1.9612 1.9653 LDB: ============= START OF LOAD BALANCING ============== 24369.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24369.9 LDB: =============== DONE WITH MIGRATION ================ 24369.9 LDB: ============= START OF LOAD BALANCING ============== 24370.2 LDB: Largest compute 5842 load 0.025350 is 21.3% of average load 0.119205 LDB: Average compute 0.001340 is 1.1% of average load 0.119205 LDB: TIME 24370.2 LOAD: AVG 0.119205 MAX 0.169337 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.477 MB LDB: TIME 24370.2 LOAD: AVG 0.119205 MAX 0.169337 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: TIME 24370.2 LOAD: AVG 0.119205 MAX 0.169337 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24370.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24370.2 PRESSURE: 9369000 44.3631 151.582 77.9806 151.582 119.274 -50.5968 77.9805 -50.5973 231.201 GPRESSURE: 9369000 35.5884 185.538 143.593 135.897 180.589 -62.4266 88.0254 -97.5862 289.361 PRESSAVG: 9369000 35.1672 -5.22886 -7.59362 -5.22885 6.60893 31.3472 -7.59362 31.3472 -31.2664 GPRESSAVG: 9369000 35.2524 -5.42685 -7.38292 -5.00908 6.44054 31.5136 -7.79664 31.0705 -31.2477 TIMING: 9369000 CPU: 24368.5, 0.00259338/step Wall: 24368.5, 0.00259338/step, 0.454561 hours remaining, 213.792969 MB of memory in use. ENERGY: 9369000 649.8346 1799.3722 1738.0667 112.6688 -212448.6480 18477.0963 0.0000 0.0000 34642.7442 -155028.8653 300.4398 -189671.6095 -154931.3551 300.6778 131.6128 168.5127 561383.7685 3.5033 3.4817 PRESSURE: 9370000 -93.7844 25.0359 122.869 25.0359 -51.6574 93.5629 122.869 93.5623 -186.225 GPRESSURE: 9370000 -63.2868 83.5239 59.8543 -5.11887 -2.59139 191.39 136.566 31.1008 -158.907 PRESSAVG: 9370000 21.1484 12.6252 11.5184 12.6252 15.3521 -20.0259 11.5184 -20.0259 -43.4484 GPRESSAVG: 9370000 21.1925 12.6576 11.1711 12.6026 15.3373 -20.0262 11.5879 -19.9023 -43.7995 TIMING: 9370000 CPU: 24371.1, 0.00258708/step Wall: 24371.1, 0.00258708/step, 0.452739 hours remaining, 213.792969 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: 9370000 581.4289 1742.9606 1745.7544 106.0187 -212469.7588 18339.1674 0.0000 0.0000 34602.9771 -155351.4518 300.0950 -189954.4289 -155255.1454 299.6138 -110.5557 -74.9283 562256.5754 -2.3160 -2.4232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9370000 WRITING COORDINATES TO DCD FILE MD.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: 9371000 -179.032 48.7484 129.755 48.7487 -151.972 -36.7 129.754 -36.7006 -193.477 GPRESSURE: 9371000 -141.819 10.3058 94.6808 100.924 -133.576 -31.5893 104.672 46.0868 -139.107 PRESSAVG: 9371000 29.2329 -18.7744 -2.79148 -18.7744 -6.92345 7.03212 -2.79145 7.03214 -23.1825 GPRESSAVG: 9371000 29.0202 -18.8534 -2.40103 -18.6197 -6.88116 7.25527 -2.74405 7.16943 -23.2525 TIMING: 9371000 CPU: 24373.7, 0.0026531/step Wall: 24373.7, 0.0026531/step, 0.463555 hours remaining, 213.792969 MB of memory in use. ENERGY: 9371000 596.9928 1841.7646 1725.0006 114.3969 -212036.0385 17969.1656 0.0000 0.0000 34548.2235 -155240.4946 299.6201 -189788.7181 -155145.4321 299.3549 -174.8271 -138.1672 562281.4520 -0.2910 -0.3712 PRESSURE: 9372000 -109.801 -16.9211 67.8323 -16.9219 -123.396 -96.2918 67.8328 -96.2918 130.124 GPRESSURE: 9372000 -116.348 -27.8771 70.5632 10.8915 -39.8163 -111.427 82.7826 3.74037 147.924 PRESSAVG: 9372000 15.6562 -15.8882 1.56327 -15.8882 -12.955 5.48679 1.56324 5.4868 12.4745 GPRESSAVG: 9372000 15.6728 -15.3269 1.55034 -16.2995 -13.0528 5.33264 1.58082 5.78606 12.6623 TIMING: 9372000 CPU: 24376.3, 0.00257788/step Wall: 24376.3, 0.00257788/step, 0.449696 hours remaining, 213.792969 MB of memory in use. ENERGY: 9372000 584.6915 1819.6807 1717.7072 100.4532 -212019.4558 18105.5389 0.0000 0.0000 34464.9331 -155226.4512 298.8978 -189691.3843 -155127.3166 299.7166 -34.3573 -2.7467 562575.1099 5.0586 5.0941 LDB: ============= START OF LOAD BALANCING ============== 24380.3 LDB: ============== END OF LOAD BALANCING =============== 24380.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24380.3 LDB: ============= START OF LOAD BALANCING ============== 24380.6 LDB: Largest compute 5842 load 0.025181 is 21.1% of average load 0.119165 LDB: Average compute 0.001344 is 1.1% of average load 0.119165 LDB: TIME 24380.6 LOAD: AVG 0.119165 MAX 0.165814 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.211 MB LDB: TIME 24380.6 LOAD: AVG 0.119165 MAX 0.165814 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.41 MB LDB: TIME 24380.6 LOAD: AVG 0.119165 MAX 0.165814 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24380.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24380.6 PRESSURE: 9373000 171.474 -43.2142 82.6619 -43.2138 80.9613 21.2446 82.6612 21.2441 77.1358 GPRESSURE: 9373000 228.225 -77.5883 140.602 27.4187 127.855 19.2472 -13.5106 -68.1561 69.3661 PRESSAVG: 9373000 3.75487 39.4363 -24.033 39.4364 18.914 -9.61721 -24.033 -9.61721 -25.7897 GPRESSAVG: 9373000 4.09933 38.81 -24.1003 39.8403 19.0951 -9.37438 -24.2403 -9.99199 -26.1878 TIMING: 9373000 CPU: 24378.9, 0.00258626/step Wall: 24378.9, 0.00258626/step, 0.45044 hours remaining, 210.644531 MB of memory in use. ENERGY: 9373000 579.8844 1809.9853 1720.1227 111.2064 -212225.7949 18266.6155 0.0000 0.0000 34547.2846 -155190.6959 299.6120 -189737.9805 -155096.2376 299.4947 109.8570 141.8156 561035.2591 -1.0403 -0.9978 PRESSURE: 9374000 -134.468 -2.74359 -41.5578 -2.74253 -118.74 -78.8147 -41.5578 -78.8144 82.0458 GPRESSURE: 9374000 -107.104 -38.4119 -119.603 27.0724 -78.0176 -103.782 5.62548 -32.3103 115.73 PRESSAVG: 9374000 2.65316 -20.2464 1.34964 -20.2464 -16.3772 -12.6403 1.34966 -12.6402 14.2047 GPRESSAVG: 9374000 2.75032 -19.7785 1.04297 -20.971 -16.7112 -12.667 1.68111 -12.1627 14.5305 TIMING: 9374000 CPU: 24381.5, 0.00258569/step Wall: 24381.5, 0.00258569/step, 0.449622 hours remaining, 210.843750 MB of memory in use. ENERGY: 9374000 608.3814 1810.8197 1695.8354 100.5717 -212140.4984 18071.7105 0.0000 0.0000 34573.3705 -155279.8090 299.8382 -189853.1796 -155188.4249 299.4871 -57.0542 -23.1306 562382.7027 0.1602 0.1899 WRITING COORDINATES TO DCD FILE MD.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 128.844 74.2206 46.6396 74.2216 -318.584 -39.505 46.6403 -39.5057 -14.4028 GPRESSURE: 9375000 103.222 178.358 1.35882 50.7622 -203.471 -5.08328 72.2354 -50.4677 -7.12215 PRESSAVG: 9375000 2.70496 -2.16368 -2.41065 -2.16372 -8.64486 -9.08035 -2.41064 -9.08031 -0.891506 GPRESSAVG: 9375000 2.45902 -2.50411 -1.91945 -1.60227 -8.45917 -9.03999 -2.19906 -9.65893 -1.05544 TIMING: 9375000 CPU: 24384.1, 0.00261723/step Wall: 24384.1, 0.00261723/step, 0.454381 hours remaining, 210.972656 MB of memory in use. ENERGY: 9375000 617.5501 1781.1058 1711.4957 96.7162 -212454.9050 18345.8249 0.0000 0.0000 34511.7020 -155390.5103 299.3034 -189902.2123 -155303.5778 299.1897 -68.0474 -35.7901 563112.6250 -2.2771 -2.3519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9375000 PRESSURE: 9376000 -147.198 -130.437 -31.4041 -130.437 -270.012 -140.738 -31.404 -140.736 -258.232 GPRESSURE: 9376000 -113.523 -143.949 -97.401 -161.018 -204.785 -120.579 32.8447 -167.334 -243.839 PRESSAVG: 9376000 16.8089 -12.2101 -15.9073 -12.2101 12.4826 -19.6588 -15.9073 -19.6589 -17.8482 GPRESSAVG: 9376000 16.5779 -11.9136 -16.2665 -12.4902 12.367 -19.6453 -16.1129 -19.2569 -17.7349 TIMING: 9376000 CPU: 24386.7, 0.00258387/step Wall: 24386.7, 0.00258387/step, 0.447871 hours remaining, 210.972656 MB of memory in use. ENERGY: 9376000 603.4967 1826.5846 1745.7628 100.0730 -212257.4357 18053.4470 0.0000 0.0000 34672.5745 -155255.4970 300.6985 -189928.0715 -155153.4032 299.4071 -225.1473 -187.3826 562343.5147 3.8144 3.7367 LDB: ============= START OF LOAD BALANCING ============== 24390.7 LDB: ============== END OF LOAD BALANCING =============== 24390.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24390.7 LDB: ============= START OF LOAD BALANCING ============== 24391 LDB: Largest compute 5842 load 0.025651 is 21.5% of average load 0.119161 LDB: Average compute 0.001335 is 1.1% of average load 0.119161 LDB: TIME 24391 LOAD: AVG 0.119161 MAX 0.167216 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 24391 LOAD: AVG 0.119161 MAX 0.167216 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: TIME 24391 LOAD: AVG 0.119161 MAX 0.167216 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24391 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24391 PRESSURE: 9377000 -19.8839 -15.2256 20.3161 -15.2252 11.7158 132.338 20.316 132.337 -6.98982 GPRESSURE: 9377000 86.7952 61.8087 -29.9324 63.5017 -18.7352 185.826 48.9668 19.5984 25.1055 PRESSAVG: 9377000 -35.5059 4.97933 2.89116 4.97934 23.5824 -13.8903 2.89116 -13.8903 2.39005 GPRESSAVG: 9377000 -35.7613 4.92595 3.14951 5.33281 23.6487 -14.1284 2.95893 -14.0158 2.24646 TIMING: 9377000 CPU: 24389.3, 0.00259419/step Wall: 24389.3, 0.00259419/step, 0.448939 hours remaining, 210.582031 MB of memory in use. ENERGY: 9377000 607.1045 1847.3098 1736.4382 92.8541 -212490.4797 18329.3530 0.0000 0.0000 34584.0136 -155293.4065 299.9305 -189877.4201 -155199.2604 299.7257 -5.0527 31.0552 561776.7871 -3.1778 -3.2887 PRESSURE: 9378000 33.8644 16.4423 2.87178 16.4425 -86.2103 116.882 2.87235 116.882 100.68 GPRESSURE: 9378000 55.3715 -9.15931 24.2458 -26.0395 -35.0891 139.035 -99.8548 28.5277 119.008 PRESSAVG: 9378000 17.6464 -7.01542 -13.1257 -7.01543 -14.5195 -44.6967 -13.1257 -44.6967 13.1395 GPRESSAVG: 9378000 17.812 -6.99748 -13.3538 -7.36329 -14.7462 -44.5961 -13.1789 -45.1621 12.8851 TIMING: 9378000 CPU: 24391.9, 0.00259342/step Wall: 24391.9, 0.00259342/step, 0.448086 hours remaining, 210.781250 MB of memory in use. ENERGY: 9378000 593.4679 1771.0423 1735.1616 108.5636 -212777.1229 18359.3628 0.0000 0.0000 34583.4380 -155626.0868 299.9255 -190209.5248 -155529.6162 299.3321 16.1114 46.4300 561769.5862 5.4221 5.3170 PRESSURE: 9379000 72.2376 3.02421 8.34118 3.02376 87.0002 -214.574 8.34177 -214.574 13.2229 GPRESSURE: 9379000 32.0013 1.8931 -14.7093 51.867 157.735 -255.802 -13.4855 -175.114 79.399 PRESSAVG: 9379000 -0.867246 22.1918 28.7814 22.1918 -32.8297 -14.3344 28.7814 -14.3343 31.6598 GPRESSAVG: 9379000 -0.851432 21.8628 28.4306 22.2389 -32.8203 -14.4257 29.3352 -13.8294 31.6461 TIMING: 9379000 CPU: 24394.4, 0.00257889/step Wall: 24394.4, 0.00257889/step, 0.444859 hours remaining, 210.781250 MB of memory in use. ENERGY: 9379000 599.0890 1814.7007 1720.8722 95.9829 -212594.7004 18345.7574 0.0000 0.0000 34824.3311 -155193.9671 302.0147 -190018.2982 -155098.5599 299.0690 57.4869 89.7119 562065.9456 -0.6790 -0.6752 PRESSURE: 9380000 -18.3579 57.7252 -59.5365 57.7247 -7.68475 48.6501 -59.5366 48.6515 -141.054 GPRESSURE: 9380000 56.3193 -1.46722 -66.1232 -50.6268 -14.8777 6.76563 32.1586 148.308 -109.433 PRESSAVG: 9380000 16.2672 -1.59205 5.12783 -1.59208 -40.5343 -30.7695 5.12781 -30.7696 15.6439 GPRESSAVG: 9380000 16.5021 -1.19835 5.7367 -2.05113 -40.7681 -30.4205 4.71852 -31.1117 15.5864 TIMING: 9380000 CPU: 24397, 0.0025828/step Wall: 24397, 0.0025828/step, 0.444815 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: 9380000 603.3479 1774.2083 1739.4485 103.7669 -211975.7529 18070.7128 0.0000 0.0000 34281.8067 -155402.4617 297.3096 -189684.2684 -155312.8176 298.8625 -55.6988 -22.6637 562652.3751 -2.8744 -2.8932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9380000 WRITING COORDINATES TO DCD FILE MD.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 ============== 24401.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24401.1 LDB: =============== DONE WITH MIGRATION ================ 24401.1 LDB: ============= START OF LOAD BALANCING ============== 24401.3 LDB: Largest compute 5842 load 0.027076 is 22.7% of average load 0.119148 LDB: Average compute 0.001340 is 1.1% of average load 0.119148 LDB: TIME 24401.3 LOAD: AVG 0.119148 MAX 0.167254 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 24401.3 LOAD: AVG 0.119148 MAX 0.167254 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 24401.3 LOAD: AVG 0.119148 MAX 0.167254 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24401.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24401.3 PRESSURE: 9381000 -51.8326 95.6604 -47.9222 95.6597 -12.3087 -154.802 -47.9214 -154.803 -194.277 GPRESSURE: 9381000 -60.3417 58.6632 -46.3272 111.065 42.2775 -213.972 -86.659 -156.852 -139.416 PRESSAVG: 9381000 14.3999 -7.18632 -7.04305 -7.18635 -15.9848 -18.0585 -7.04304 -18.0585 8.30964 GPRESSAVG: 9381000 13.9414 -7.46444 -7.6127 -6.54991 -15.4822 -18.0011 -6.75652 -18.1368 8.48679 TIMING: 9381000 CPU: 24399.6, 0.00260959/step Wall: 24399.6, 0.00260959/step, 0.448705 hours remaining, 210.785156 MB of memory in use. ENERGY: 9381000 588.2409 1737.4535 1744.5505 106.5512 -212034.8717 18144.2203 0.0000 0.0000 34421.1955 -155292.6598 298.5185 -189713.8553 -155202.5259 298.3169 -86.1394 -52.4935 563611.0049 2.2416 2.3154 PRESSURE: 9382000 -165.94 -105.375 61.7969 -105.374 -75.5567 17.8982 61.7976 17.8983 -115.294 GPRESSURE: 9382000 -138.602 -62.8126 68.7875 -94.7501 -61.3959 -40.817 -1.473 -6.96699 -57.7963 PRESSAVG: 9382000 -1.09518 -4.54563 0.307858 -4.54568 -5.08194 -16.5202 0.307859 -16.5202 1.26266 GPRESSAVG: 9382000 -0.859699 -4.53627 0.37705 -4.15918 -5.15987 -16.9068 -0.0649675 -16.6738 1.20138 TIMING: 9382000 CPU: 24402.2, 0.00257742/step Wall: 24402.2, 0.00257742/step, 0.442456 hours remaining, 210.785156 MB of memory in use. ENERGY: 9382000 568.9345 1771.6908 1744.2159 94.1083 -212191.6779 18152.2544 0.0000 0.0000 34647.0611 -155213.4129 300.4773 -189860.4740 -155117.0708 299.2465 -118.9303 -85.9313 563523.9123 -1.6382 -1.6061 PRESSURE: 9383000 -192.697 150.533 179.218 150.532 -190.977 136.632 179.218 136.631 -185.305 GPRESSURE: 9383000 -221.102 131.733 226.539 157.607 -135.05 73.4306 121.05 169.428 -119.256 PRESSAVG: 9383000 2.7504 -2.51353 4.32464 -2.51356 -5.47721 11.4023 4.32466 11.4023 7.72713 GPRESSAVG: 9383000 2.87964 -2.35579 4.44435 -3.16165 -5.59981 11.6682 4.44451 11.5968 7.93077 TIMING: 9383000 CPU: 24404.8, 0.00257395/step Wall: 24404.8, 0.00257395/step, 0.441147 hours remaining, 210.785156 MB of memory in use. ENERGY: 9383000 641.5836 1818.4622 1744.8658 101.0460 -212210.6912 18026.3249 0.0000 0.0000 34505.9962 -155372.4126 299.2539 -189878.4088 -155277.0370 299.3960 -189.6598 -158.4692 562123.2456 1.6668 1.7369 PRESSURE: 9384000 -147.996 -29.9201 -140.4 -29.9193 -234.398 4.24107 -140.4 4.24088 84.1372 GPRESSURE: 9384000 -87.9277 -43.8154 -163.808 40.8846 -228.167 -55.6139 -113.681 -18.7904 127.641 PRESSAVG: 9384000 23.9993 -2.32621 3.65172 -2.32623 -2.03823 -0.904706 3.6517 -0.904663 -7.96847 GPRESSAVG: 9384000 23.8797 -2.33495 3.4601 -1.75416 -1.99031 -1.44572 3.71018 -1.06364 -7.99001 TIMING: 9384000 CPU: 24407.4, 0.00257429/step Wall: 24407.4, 0.00257429/step, 0.44049 hours remaining, 210.785156 MB of memory in use. ENERGY: 9384000 617.2572 1820.6780 1719.4170 91.3952 -212112.3852 18100.4999 0.0000 0.0000 34324.5599 -155438.5781 297.6804 -189763.1381 -155347.6711 299.0550 -99.4191 -62.8178 560681.3918 4.6642 4.6331 LDB: ============= START OF LOAD BALANCING ============== 24411.4 LDB: ============== END OF LOAD BALANCING =============== 24411.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24411.4 LDB: ============= START OF LOAD BALANCING ============== 24411.6 LDB: Largest compute 5842 load 0.025532 is 21.4% of average load 0.119188 LDB: Average compute 0.001345 is 1.1% of average load 0.119188 LDB: TIME 24411.7 LOAD: AVG 0.119188 MAX 0.166462 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.609 MB LDB: TIME 24411.7 LOAD: AVG 0.119188 MAX 0.166462 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.68 MB LDB: TIME 24411.7 LOAD: AVG 0.119188 MAX 0.166462 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24411.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24411.7 PRESSURE: 9385000 122.61 -117.7 73.7338 -117.701 -150.178 61.9161 73.7334 61.9175 -80.3205 GPRESSURE: 9385000 155.957 -196.101 34.5766 -106.344 -129.239 71.5069 -14.2276 83.7861 -43.653 PRESSAVG: 9385000 -15.8824 3.83379 5.86283 3.83378 35.5128 3.13084 5.86277 3.1308 -16.5399 GPRESSAVG: 9385000 -15.898 3.50168 6.069 3.35343 35.3924 3.41681 5.80949 3.10966 -16.557 TIMING: 9385000 CPU: 24409.9, 0.00259051/step Wall: 24409.9, 0.00259051/step, 0.442546 hours remaining, 211.554688 MB of memory in use. ENERGY: 9385000 633.9160 1738.4266 1742.8528 99.5669 -212321.2139 18168.4245 0.0000 0.0000 34720.7464 -155217.2807 301.1163 -189938.0271 -155126.3433 299.1191 -35.9627 -5.6451 561249.9591 1.0301 0.9791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9385000 WRITING COORDINATES TO DCD FILE MD.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 20.1614 -23.0396 -165.956 -23.0393 37.0896 -18.5224 -165.956 -18.5232 -14.8495 GPRESSURE: 9386000 79.4675 -5.69945 -196.822 60.0137 44.9224 -1.12864 -153.923 -66.0855 17.8456 PRESSAVG: 9386000 15.7525 -5.06832 27.4868 -5.06829 -18.7197 -15.5493 27.4867 -15.5493 0.771862 GPRESSAVG: 9386000 15.7366 -5.1087 27.3622 -4.62554 -18.6713 -15.2016 27.4422 -15.98 0.873454 TIMING: 9386000 CPU: 24414.2, 0.00427663/step Wall: 24414.2, 0.00427663/step, 0.729403 hours remaining, 211.554688 MB of memory in use. ENERGY: 9386000 635.2838 1757.3919 1734.3912 99.9427 -212373.4898 18298.5415 0.0000 0.0000 34540.7905 -155307.1482 299.5556 -189847.9387 -155218.0397 299.3290 14.1338 47.4118 560435.7858 -0.7318 -0.6871 PRESSURE: 9387000 -380.7 130.808 101.306 130.809 -168.903 -63.841 101.307 -63.8411 -354.545 GPRESSURE: 9387000 -362.444 78.9635 127.99 220.795 -98.3535 -70.4819 37.391 -80.7632 -329.485 PRESSAVG: 9387000 10.0308 -1.92025 -19.5898 -1.92034 -19.427 -10.7917 -19.5898 -10.7916 -1.15426 GPRESSAVG: 9387000 10.0358 -1.88356 -19.2095 -1.79068 -19.4111 -10.9161 -19.4386 -10.6268 -1.11479 TIMING: 9387000 CPU: 24416.8, 0.00258153/step Wall: 24416.8, 0.00258153/step, 0.439576 hours remaining, 211.554688 MB of memory in use. ENERGY: 9387000 632.7128 1777.7090 1761.0911 90.9512 -212135.6959 17945.2686 0.0000 0.0000 34369.6141 -155558.3492 298.0711 -189927.9633 -155464.9720 299.3098 -301.3825 -263.4273 561408.3570 -3.5168 -3.4967 PRESSURE: 9388000 -10.8003 -189.201 -38.8098 -189.2 -160.087 29.8264 -38.8099 29.8257 191.471 GPRESSURE: 9388000 63.5876 -266.703 -138.429 -68.177 -134.737 -1.27795 28.7425 96.0304 198.65 PRESSAVG: 9388000 4.61993 2.26314 29.653 2.26313 31.9269 11.8864 29.6531 11.8864 -21.2318 GPRESSAVG: 9388000 4.45476 2.53901 29.7086 2.31547 31.7054 11.9867 29.5024 12.3374 -21.0314 TIMING: 9388000 CPU: 24419.4, 0.00257981/step Wall: 24419.4, 0.00257981/step, 0.438568 hours remaining, 211.554688 MB of memory in use. ENERGY: 9388000 588.0453 1774.5483 1733.0475 103.7639 -212470.0520 18053.7731 0.0000 0.0000 34731.9654 -155484.9087 301.2136 -190216.8740 -155389.2464 298.7905 6.8612 42.5003 558903.1457 5.1050 5.0429 LDB: ============= START OF LOAD BALANCING ============== 24423.4 LDB: ============== END OF LOAD BALANCING =============== 24423.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24423.4 LDB: ============= START OF LOAD BALANCING ============== 24423.7 LDB: Largest compute 5842 load 0.025319 is 21.3% of average load 0.119117 LDB: Average compute 0.001347 is 1.1% of average load 0.119117 LDB: TIME 24423.7 LOAD: AVG 0.119117 MAX 0.169385 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.387 MB LDB: TIME 24423.7 LOAD: AVG 0.119117 MAX 0.169385 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.406 MB LDB: TIME 24423.7 LOAD: AVG 0.119117 MAX 0.169385 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24423.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24423.7 PRESSURE: 9389000 -26.8727 104.46 202.25 104.459 100.146 -20.032 202.25 -20.0328 -152.022 GPRESSURE: 9389000 -1.18069 100.318 207.415 83.1161 150.423 -96.9225 168.368 2.80258 -141.45 PRESSAVG: 9389000 3.9483 -44.0824 22.5785 -44.0825 -27.7259 21.9679 22.5785 21.968 32.3627 GPRESSAVG: 9389000 3.71584 -43.8985 22.4611 -44.1869 -27.4582 21.2831 22.414 21.8953 32.2971 TIMING: 9389000 CPU: 24422, 0.00259888/step Wall: 24422, 0.00259888/step, 0.441087 hours remaining, 212.644531 MB of memory in use. ENERGY: 9389000 584.7859 1856.4559 1719.0033 92.5321 -211984.3113 17985.4945 0.0000 0.0000 34486.1630 -155259.8766 299.0819 -189746.0396 -155167.3445 298.6204 -26.2496 2.5974 561804.9072 2.8617 2.8516 PRESSURE: 9390000 -218.461 67.8204 -4.71953 67.8196 -146.794 43.0445 -4.72028 43.0439 -149.436 GPRESSURE: 9390000 -166.694 152.691 -58.0119 22.6931 -94.9954 -4.91625 -16.9223 53.022 -170.835 PRESSAVG: 9390000 29.2202 20.627 -25.3564 20.627 -52.8985 0.696039 -25.3563 0.696104 12.6628 GPRESSAVG: 9390000 29.3874 20.9405 -25.8355 20.6177 -52.9933 1.14398 -25.0733 0.534941 12.5021 TIMING: 9390000 CPU: 24424.6, 0.00258261/step Wall: 24424.6, 0.00258261/step, 0.437609 hours remaining, 212.644531 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: 9390000 597.4126 1765.8344 1713.0847 88.4952 -211935.0946 17956.2686 0.0000 0.0000 34430.6093 -155383.3897 298.6001 -189813.9990 -155293.8899 299.5658 -171.5637 -144.1749 562396.4298 -3.6719 -3.7013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9390000 WRITING VELOCITIES TO RESTART FILE AT STEP 9390000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9390000 WRITING COORDINATES TO RESTART FILE AT STEP 9390000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9391000 -24.9795 143.736 7.20313 143.736 -6.68349 -7.45572 7.20342 -7.4565 -1.4161 GPRESSURE: 9391000 52.5733 151.943 -17.1652 143.799 -1.03368 -21.529 -6.69032 50.967 8.388 PRESSAVG: 9391000 -7.7548 -0.0936402 -16.1379 -0.0936331 -1.7394 20.8055 -16.1379 20.8055 20.296 GPRESSAVG: 9391000 -7.77471 -0.228621 -15.4918 -0.066838 -1.95678 20.1002 -15.9399 21.3177 20.3844 TIMING: 9391000 CPU: 24427.2, 0.00261674/step Wall: 24427.2, 0.00261674/step, 0.442665 hours remaining, 212.644531 MB of memory in use. ENERGY: 9391000 609.6676 1762.2725 1714.1769 85.2151 -212704.6585 18348.0713 0.0000 0.0000 34581.5218 -155603.7334 299.9089 -190185.2552 -155506.4180 298.8643 -11.0264 19.9759 561495.5825 3.6006 3.5510 PRESSURE: 9392000 42.3714 93.9117 57.2614 93.9123 179.587 -217.72 57.2605 -217.721 68.2863 GPRESSURE: 9392000 109.72 68.6768 83.7777 146.122 146.431 -206.897 -10.3251 -224.344 129.695 PRESSAVG: 9392000 1.09055 -21.9366 -3.98312 -21.9366 -27.9339 -12.9594 -3.98318 -12.9594 13.8639 GPRESSAVG: 9392000 0.911388 -22.0507 -4.27496 -22.035 -27.8834 -12.2541 -3.9397 -13.8318 13.6743 TIMING: 9392000 CPU: 24429.7, 0.00257202/step Wall: 24429.7, 0.00257202/step, 0.434385 hours remaining, 212.644531 MB of memory in use. ENERGY: 9392000 594.2961 1808.0178 1734.9648 113.2876 -212137.4425 18301.3684 0.0000 0.0000 34406.2009 -155179.3070 298.3884 -189585.5079 -155081.3984 299.0173 96.7484 128.6155 561970.0479 -4.3265 -4.4326 LDB: ============= START OF LOAD BALANCING ============== 24433.8 LDB: ============== END OF LOAD BALANCING =============== 24433.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24433.8 LDB: ============= START OF LOAD BALANCING ============== 24434.1 LDB: Largest compute 5842 load 0.025107 is 21.1% of average load 0.119231 LDB: Average compute 0.001348 is 1.1% of average load 0.119231 LDB: TIME 24434.1 LOAD: AVG 0.119231 MAX 0.171317 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.609 MB LDB: TIME 24434.1 LOAD: AVG 0.119231 MAX 0.171317 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: TIME 24434.1 LOAD: AVG 0.119231 MAX 0.171317 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.625 MB LDB: ============== END OF LOAD BALANCING =============== 24434.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24434.1 PRESSURE: 9393000 -44.427 -130.014 -57.618 -130.014 -136.025 3.71151 -57.6194 3.71165 0.603465 GPRESSURE: 9393000 -7.92687 -106.387 -36.4757 -140.634 -132.404 53.6821 -67.9344 8.30954 52.4664 PRESSAVG: 9393000 -15.0205 28.941 -7.37557 28.9411 -7.47323 -27.4044 -7.37557 -27.4043 18.2134 GPRESSAVG: 9393000 -14.9762 28.8971 -7.31821 28.8898 -7.6116 -27.7303 -7.18461 -26.9697 18.2312 TIMING: 9393000 CPU: 24432.3, 0.00259094/step Wall: 24432.3, 0.00259094/step, 0.436862 hours remaining, 210.203125 MB of memory in use. ENERGY: 9393000 584.0570 1765.1080 1725.2920 108.7468 -212125.8142 18091.9223 0.0000 0.0000 34570.2880 -155280.4001 299.8115 -189850.6880 -155182.4222 298.9954 -59.9497 -29.2881 561366.8706 -1.4268 -1.4522 PRESSURE: 9394000 -62.2703 -142.398 130.906 -142.397 52.9546 -143.048 130.905 -143.047 -41.4612 GPRESSURE: 9394000 14.2233 -127.591 98.685 -94.8345 63.4047 -80.2073 107.182 -188.289 -25.6812 PRESSAVG: 9394000 -14.9198 -11.7846 -16.6039 -11.7846 23.0519 11.1965 -16.6039 11.1966 -16.066 GPRESSAVG: 9394000 -14.8957 -11.4231 -16.5863 -12.0087 23.3127 10.8347 -16.8903 11.3782 -16.0553 TIMING: 9394000 CPU: 24434.9, 0.00258095/step Wall: 24434.9, 0.00258095/step, 0.43446 hours remaining, 210.406250 MB of memory in use. ENERGY: 9394000 643.4387 1852.7757 1742.8681 96.8502 -212271.1832 18391.2831 0.0000 0.0000 34504.4430 -155039.5244 299.2404 -189543.9674 -154955.8987 299.3327 -16.9256 17.3156 563203.1901 -2.6447 -2.5461 PRESSURE: 9395000 -319.856 -131.239 122.672 -131.24 -170.941 -7.00125 122.671 -7.00072 -138.763 GPRESSURE: 9395000 -248.656 -34.7152 68.656 -206.943 -127.525 -83.4171 157.75 -48.5242 -154.601 PRESSAVG: 9395000 -21.9702 10.7613 -10.9298 10.7613 18.9623 1.05649 -10.9298 1.05649 -7.48298 GPRESSAVG: 9395000 -21.9505 10.3791 -10.68 10.9359 19.1532 1.34099 -11.1943 0.937111 -7.60791 TIMING: 9395000 CPU: 24437.5, 0.00259259/step Wall: 24437.5, 0.00259259/step, 0.435699 hours remaining, 210.406250 MB of memory in use. ENERGY: 9395000 605.7924 1801.6669 1741.0113 90.8741 -211974.5908 18004.8070 0.0000 0.0000 34442.8787 -155287.5604 298.7065 -189730.4391 -155190.1356 300.1637 -209.8530 -176.9271 563997.8467 -3.4970 -3.4684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9395000 WRITING COORDINATES TO DCD FILE MD.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 241.46 30.2171 22.3562 30.2173 112.486 198.641 22.3562 198.643 -105.465 GPRESSURE: 9396000 318.415 -51.3432 61.6727 15.116 99.9116 151.157 7.43048 175.664 -63.4024 PRESSAVG: 9396000 8.54777 -4.43389 19.7555 -4.43392 -16.7819 -17.2474 19.7555 -17.2474 10.5145 GPRESSAVG: 9396000 8.72203 -4.54422 19.2538 -4.40718 -17.0557 -17.2341 20.249 -17.3441 10.3329 TIMING: 9396000 CPU: 24440.1, 0.00261099/step Wall: 24440.1, 0.00261099/step, 0.438065 hours remaining, 210.406250 MB of memory in use. ENERGY: 9396000 604.5286 1782.8832 1734.5261 99.0416 -212483.6921 18511.5671 0.0000 0.0000 34608.2365 -155142.9090 300.1406 -189751.1456 -155047.4512 300.1597 82.8271 118.3081 562578.7913 0.7601 0.6664 LDB: ============= START OF LOAD BALANCING ============== 24444.2 LDB: ============== END OF LOAD BALANCING =============== 24444.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24444.2 LDB: ============= START OF LOAD BALANCING ============== 24444.4 LDB: Largest compute 5842 load 0.025920 is 21.7% of average load 0.119269 LDB: Average compute 0.001347 is 1.1% of average load 0.119269 LDB: TIME 24444.4 LOAD: AVG 0.119269 MAX 0.167358 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 24444.4 LOAD: AVG 0.119269 MAX 0.167358 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 24444.4 LOAD: AVG 0.119269 MAX 0.167358 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24444.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24444.4 PRESSURE: 9397000 -114.298 -95.035 163.238 -95.0344 -76.6151 -112.361 163.238 -112.361 -102.717 GPRESSURE: 9397000 -57.3845 -70.5959 146.541 -73.504 -81.9691 -9.95539 144.983 -67.1709 -54.0108 PRESSAVG: 9397000 -13.5934 29.2901 -37.4153 29.2901 -3.53991 48.015 -37.4153 48.015 21.6068 GPRESSAVG: 9397000 -13.6555 29.0199 -36.8367 29.1887 -3.86322 48.223 -37.5674 48.1715 21.9769 TIMING: 9397000 CPU: 24442.7, 0.00260483/step Wall: 24442.7, 0.00260483/step, 0.436309 hours remaining, 210.714844 MB of memory in use. ENERGY: 9397000 658.1061 1762.0377 1744.0128 98.2124 -211992.6097 18175.0525 0.0000 0.0000 34521.6827 -155033.5054 299.3899 -189555.1881 -154945.1515 299.6469 -97.8765 -64.4548 563538.8153 1.4912 1.4860 PRESSURE: 9398000 250.548 -66.9332 -29.5028 -66.9327 152.849 40.1998 -29.5022 40.2002 247.501 GPRESSURE: 9398000 286.916 -87.9206 32.784 -74.5191 174.736 86.6547 -12.2883 77.084 290.515 PRESSAVG: 9398000 28.1915 -20.6882 -11.2765 -20.6882 2.94502 -24.7114 -11.2765 -24.7114 -26.6851 GPRESSAVG: 9398000 28.432 -20.2338 -11.1241 -20.7126 3.07467 -24.5521 -11.5411 -24.2973 -26.9897 TIMING: 9398000 CPU: 24445.3, 0.00258146/step Wall: 24445.3, 0.00258146/step, 0.431678 hours remaining, 210.714844 MB of memory in use. ENERGY: 9398000 599.1672 1723.8045 1729.4687 101.8916 -212561.6269 18633.4233 0.0000 0.0000 34509.7978 -155264.0739 299.2869 -189773.8717 -155168.3814 299.5969 216.9659 250.7221 560462.4032 1.4838 1.5056 PRESSURE: 9399000 -325.637 -153.237 116.973 -153.236 -144.007 -26.0997 116.972 -26.1016 62.7421 GPRESSURE: 9399000 -272.872 -145.71 149.558 -162.005 -109.772 -100.102 137.509 37.3299 77.1474 PRESSAVG: 9399000 4.08252 4.05119 27.0303 4.05122 -0.904055 -27.8294 27.0303 -27.8294 4.32914 GPRESSAVG: 9399000 4.13209 3.93038 26.5461 4.11818 -0.78068 -27.8951 27.0649 -27.8839 4.13036 TIMING: 9399000 CPU: 24447.9, 0.00258256/step Wall: 24447.9, 0.00258256/step, 0.431144 hours remaining, 210.714844 MB of memory in use. ENERGY: 9399000 622.2403 1752.5236 1747.1874 95.0108 -212151.0476 17921.1267 0.0000 0.0000 34337.5879 -155675.3708 297.7934 -190012.9587 -155576.9897 298.8029 -135.6340 -101.8323 559305.4511 2.5025 2.4939 PRESSURE: 9400000 32.166 -81.3168 76.0458 -81.3146 -123.574 200.147 76.0455 200.147 -36.358 GPRESSURE: 9400000 40.75 -120.946 57.0614 -68.4441 -113.232 190.088 55.071 210.046 47.311 PRESSAVG: 9400000 -6.15691 -17.7794 24.0146 -17.7794 -7.53819 3.23257 24.0146 3.23255 25.0065 GPRESSAVG: 9400000 -6.36323 -17.762 23.951 -17.7568 -7.69524 3.18352 24.0994 3.24029 25.0779 TIMING: 9400000 CPU: 24450.5, 0.00258309/step Wall: 24450.5, 0.00258309/step, 0.430516 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: 9400000 604.5113 1760.6442 1747.8915 103.7958 -212412.0107 18239.5294 0.0000 0.0000 34327.7166 -155627.9219 297.7078 -189955.6385 -155529.8442 298.1608 -42.5886 -8.3904 561188.0968 3.7705 3.6732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9400000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9400000 WRITING COORDINATES TO RESTART FILE AT STEP 9400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24454.6 LDB: ============== END OF LOAD BALANCING =============== 24454.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24454.6 LDB: ============= START OF LOAD BALANCING ============== 24454.8 LDB: Largest compute 5842 load 0.024411 is 20.5% of average load 0.119187 LDB: Average compute 0.001347 is 1.1% of average load 0.119187 LDB: TIME 24454.8 LOAD: AVG 0.119187 MAX 0.168449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.227 MB LDB: TIME 24454.8 LOAD: AVG 0.119187 MAX 0.168449 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: TIME 24454.8 LOAD: AVG 0.119187 MAX 0.168449 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.43 MB LDB: ============== END OF LOAD BALANCING =============== 24454.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24454.8 PRESSURE: 9401000 -0.37638 41.2433 -111.278 41.2426 101.489 181.814 -111.279 181.812 7.7428 GPRESSURE: 9401000 64.6375 -9.58067 -61.834 53.5567 78.2766 188.453 -76.1458 147.465 46.6391 PRESSAVG: 9401000 18.5028 -0.230632 -5.79019 -0.230629 -6.29629 3.22986 -5.79021 3.22984 -0.530809 GPRESSAVG: 9401000 18.5081 -0.400041 -5.4386 0.0569339 -6.41887 3.36926 -5.6864 2.85951 -0.646908 TIMING: 9401000 CPU: 24453.1, 0.00264593/step Wall: 24453.1, 0.00264593/step, 0.440254 hours remaining, 212.835938 MB of memory in use. ENERGY: 9401000 587.4830 1782.3936 1721.0379 101.0109 -212639.4042 18438.4603 0.0000 0.0000 34340.9064 -155668.1120 297.8221 -190009.0184 -155578.6321 298.2040 36.2851 63.1844 561968.9591 3.8919 3.8141 PRESSURE: 9402000 3.12698 40.6536 -24.019 40.6532 19.8598 87.899 -24.0186 87.8985 -28.0642 GPRESSURE: 9402000 45.1901 34.1789 38.4558 67.8622 33.3671 30.7701 -76.4503 49.2694 21.6501 PRESSAVG: 9402000 4.30606 3.42868 -21.8112 3.4287 -14.9798 17.5236 -21.8112 17.5236 6.81453 GPRESSAVG: 9402000 4.28299 3.33092 -22.0157 3.40438 -14.7651 17.436 -22.2671 17.8807 6.77452 TIMING: 9402000 CPU: 24455.7, 0.00259163/step Wall: 24455.7, 0.00259163/step, 0.430499 hours remaining, 212.835938 MB of memory in use. ENERGY: 9402000 604.4919 1798.0518 1723.1453 107.4435 -212850.1112 18495.1467 0.0000 0.0000 34421.4130 -155700.4190 298.5203 -190121.8321 -155609.6852 298.0408 -1.6925 33.4024 561811.4555 -1.2864 -1.2359 PRESSURE: 9403000 -177.692 147.23 -13.1899 147.23 -218.237 73.2654 -13.1895 73.2651 -209.425 GPRESSURE: 9403000 -136.09 117.812 38.8453 194.041 -232.665 56.2243 -73.982 32.6445 -148.457 PRESSAVG: 9403000 12.8905 -17.343 -18.2592 -17.343 21.0591 -7.49053 -18.2592 -7.49057 -34.6602 GPRESSAVG: 9403000 12.8288 -17.3071 -18.1359 -17.6038 21.0564 -7.70823 -18.1497 -6.92201 -34.5269 TIMING: 9403000 CPU: 24458.3, 0.0025852/step Wall: 24458.3, 0.0025852/step, 0.428713 hours remaining, 212.835938 MB of memory in use. ENERGY: 9403000 624.1882 1752.7814 1704.9123 102.6846 -212456.8766 18206.2979 0.0000 0.0000 34259.8896 -155806.1227 297.1195 -190066.0123 -155717.5993 298.9143 -201.7847 -172.4042 563171.3131 -0.2368 -0.2139 PRESSURE: 9404000 -170.378 -53.1561 105.03 -53.1556 -116.933 -11.4757 105.03 -11.4753 -16.217 GPRESSURE: 9404000 -77.0734 -21.7611 141.58 -66.1761 -117.303 49.3393 14.6851 -30.1723 -13.9033 PRESSAVG: 9404000 -3.92855 41.1114 6.44107 41.1114 3.37344 3.90353 6.44109 3.90352 0.963346 GPRESSAVG: 9404000 -3.763 41.6578 6.36383 40.9888 3.21563 4.26463 6.95428 3.55241 1.04989 TIMING: 9404000 CPU: 24460.9, 0.00258837/step Wall: 24460.9, 0.00258837/step, 0.428518 hours remaining, 212.835938 MB of memory in use. ENERGY: 9404000 620.2770 1738.1088 1722.8458 98.7049 -212712.0351 18236.6187 0.0000 0.0000 34390.3392 -155905.1407 298.2509 -190295.4799 -155812.1514 297.8919 -101.1761 -69.4266 561052.4549 0.1361 0.1675 LDB: ============= START OF LOAD BALANCING ============== 24464.9 LDB: ============== END OF LOAD BALANCING =============== 24464.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24464.9 LDB: ============= START OF LOAD BALANCING ============== 24465.2 LDB: Largest compute 5842 load 0.024382 is 20.5% of average load 0.119128 LDB: Average compute 0.001344 is 1.1% of average load 0.119128 LDB: TIME 24465.2 LOAD: AVG 0.119128 MAX 0.170737 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.484 MB LDB: TIME 24465.2 LOAD: AVG 0.119128 MAX 0.170737 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: TIME 24465.2 LOAD: AVG 0.119128 MAX 0.170737 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.484 MB LDB: ============== END OF LOAD BALANCING =============== 24465.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24465.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9405000 WRITING COORDINATES TO RESTART FILE AT STEP 9405000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9405000 20.4164 109.763 71.7438 109.764 -99.4936 -42.1438 71.744 -42.1437 -47.1809 GPRESSURE: 9405000 34.8923 43.3049 117.911 61.8181 -52.3724 32.2613 7.90335 -99.9232 -4.41655 PRESSAVG: 9405000 7.56577 17.3931 -1.75948 17.3931 11.0361 -10.1082 -1.75945 -10.1082 -11.8438 GPRESSAVG: 9405000 7.27617 16.8862 -1.56875 17.3557 11.5888 -9.94611 -2.21277 -10.4276 -11.9502 TIMING: 9405000 CPU: 24463.5, 0.00261847/step Wall: 24463.5, 0.00261847/step, 0.432775 hours remaining, 212.523438 MB of memory in use. ENERGY: 9405000 589.6935 1801.3694 1721.4954 103.9732 -212756.5886 18196.8551 0.0000 0.0000 34310.1027 -156033.0992 297.5550 -190343.2020 -155940.0598 297.1667 -42.0860 -7.2989 559445.3856 2.2527 2.3050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9405000 WRITING VELOCITIES TO RESTART FILE AT STEP 9405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9406000 -171.098 62.9554 -26.2479 62.9552 -338.271 23.8586 -26.247 23.8591 -24.6642 GPRESSURE: 9406000 -195.05 43.7267 18.6364 30.0119 -288.859 6.33368 -34.9188 43.0504 34.5438 PRESSAVG: 9406000 9.40976 15.1599 1.58177 15.1599 29.0188 13.6714 1.58173 13.6715 -20.2414 GPRESSAVG: 9406000 9.44099 15.0495 0.956909 15.138 28.6839 13.7043 2.53179 14.0209 -20.3048 TIMING: 9406000 CPU: 24466.1, 0.00259403/step Wall: 24466.1, 0.00259403/step, 0.428015 hours remaining, 212.523438 MB of memory in use. ENERGY: 9406000 614.6377 1802.8512 1759.3868 116.3419 -212545.5180 18135.6295 0.0000 0.0000 34510.4986 -155606.1724 299.2929 -190116.6710 -155511.3871 298.5357 -178.0109 -149.7884 561653.8731 6.0624 5.9400 PRESSURE: 9407000 -96.1597 35.6268 292.728 35.6273 165.266 -38.6515 292.727 -38.6517 203.405 GPRESSURE: 9407000 -62.2315 -46.8093 295.048 65.7576 234.274 -45.83 196.388 -87.0555 189.688 PRESSAVG: 9407000 -15.8983 6.06952 -12.3642 6.06952 36.8017 -13.3037 -12.3641 -13.3037 -23.0792 GPRESSAVG: 9407000 -16.1172 6.23318 -11.8964 6.21312 36.8949 -13.6224 -13.205 -13.113 -22.9795 TIMING: 9407000 CPU: 24468.7, 0.00259313/step Wall: 24468.7, 0.00259313/step, 0.427146 hours remaining, 212.523438 MB of memory in use. ENERGY: 9407000 576.0880 1812.3185 1733.5145 109.3179 -212491.3544 18327.7391 0.0000 0.0000 34197.0114 -155735.3649 296.5742 -189932.3763 -155639.9585 298.0187 90.8371 120.5770 560864.8691 -0.7253 -0.7339 PRESSURE: 9408000 -255.959 65.6272 -81.592 65.6269 -4.59579 -99.698 -81.5937 -99.6985 -299.981 GPRESSURE: 9408000 -219.629 46.4926 -62.8573 15.4232 24.4823 -103.795 -77.7599 -80.75 -271.122 PRESSAVG: 9408000 -11.338 -28.7032 10.1493 -28.7032 -7.14695 -22.9428 10.1492 -22.9428 -4.63195 GPRESSAVG: 9408000 -11.3745 -29.0914 9.92138 -28.4324 -6.98015 -22.6678 10.8599 -23.9027 -4.72019 TIMING: 9408000 CPU: 24471.3, 0.00259877/step Wall: 24471.3, 0.00259877/step, 0.427353 hours remaining, 212.523438 MB of memory in use. ENERGY: 9408000 591.8724 1779.7628 1711.4521 104.7014 -212269.8381 18052.0732 0.0000 0.0000 34352.3581 -155677.6181 297.9215 -190029.9762 -155580.2805 298.3858 -186.8455 -155.4227 562237.5186 -7.7056 -7.6916 LDB: ============= START OF LOAD BALANCING ============== 24475.3 LDB: ============== END OF LOAD BALANCING =============== 24475.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24475.3 LDB: ============= START OF LOAD BALANCING ============== 24475.6 LDB: Largest compute 5842 load 0.024264 is 20.4% of average load 0.119230 LDB: Average compute 0.001339 is 1.1% of average load 0.119230 LDB: TIME 24475.6 LOAD: AVG 0.11923 MAX 0.172162 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 24475.6 LOAD: AVG 0.11923 MAX 0.172162 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.281 MB LDB: TIME 24475.6 LOAD: AVG 0.11923 MAX 0.172162 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.281 MB LDB: ============== END OF LOAD BALANCING =============== 24475.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24475.6 PRESSURE: 9409000 92.3708 -68.3273 90.5576 -68.3273 33.9434 14.546 90.558 14.5464 -173.539 GPRESSURE: 9409000 114.527 -74.7913 145.279 -150.067 104.916 11.0203 70.5449 -58.3891 -154.485 PRESSAVG: 9409000 4.13166 32.0664 -6.40672 32.0665 -8.50936 -1.258 -6.40676 -1.25797 18.5328 GPRESSAVG: 9409000 4.2003 32.2882 -6.77234 32.035 -8.62442 -1.61425 -6.21235 -0.960172 18.4806 TIMING: 9409000 CPU: 24473.9, 0.00260266/step Wall: 24473.9, 0.00260266/step, 0.42727 hours remaining, 210.585938 MB of memory in use. ENERGY: 9409000 616.0795 1815.0316 1737.3042 101.0168 -212518.3383 18361.1494 0.0000 0.0000 34650.1692 -155237.5875 300.5042 -189887.7568 -155147.7408 299.3937 -15.7415 21.6525 562372.4739 4.7184 4.6855 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9410000 WRITING COORDINATES TO RESTART FILE AT STEP 9410000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9410000 -10.2099 33.4612 10.3515 33.4611 279.16 -55.5557 10.3524 -55.5557 -258.599 GPRESSURE: 9410000 50.0987 97.862 7.34348 18.6605 233.434 6.51367 -1.99001 -1.08617 -179.18 PRESSAVG: 9410000 32.7174 -18.2362 14.0476 -18.2362 -14.9631 9.99977 14.0475 9.99978 -5.16045 GPRESSAVG: 9410000 32.8334 -17.7733 14.1294 -18.5976 -15.1025 10.4757 14.023 10.0376 -5.19535 TIMING: 9410000 CPU: 24476.6, 0.00265968/step Wall: 24476.6, 0.00265968/step, 0.435892 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: 9410000 611.8868 1756.4433 1748.2773 108.0683 -212111.0492 18274.2999 0.0000 0.0000 34583.4145 -155028.6590 299.9253 -189612.0735 -154938.2993 299.9557 3.4503 34.7841 563916.2075 4.1980 4.1785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9410000 WRITING VELOCITIES TO RESTART FILE AT STEP 9410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9411000 -87.9689 214.505 -37.2259 214.505 -126.487 75.4198 -37.2258 75.4204 -252.273 GPRESSURE: 9411000 -67.1384 300.731 41.2837 244.394 -68.4287 18.4631 -59.9445 41.4795 -227.537 PRESSAVG: 9411000 13.5604 11.9074 -6.46446 11.9074 -15.3455 -34.7081 -6.46447 -34.7081 -3.59797 GPRESSAVG: 9411000 13.3628 11.2324 -6.50727 12.1035 -15.1588 -34.8712 -6.65246 -34.3574 -3.7885 TIMING: 9411000 CPU: 24479.1, 0.00258667/step Wall: 24479.1, 0.00258667/step, 0.423207 hours remaining, 210.585938 MB of memory in use. ENERGY: 9411000 597.4367 1836.1113 1741.1464 109.1293 -212478.0131 18089.6121 0.0000 0.0000 34331.6188 -155772.9586 297.7416 -190104.5773 -155673.6490 298.9249 -155.5762 -121.0348 563054.3727 -1.7944 -1.8615 PRESSURE: 9412000 -85.0758 -85.4188 36.0778 -85.4195 -97.3584 74.3723 36.0772 74.3731 -47.7569 GPRESSURE: 9412000 -105.855 -169.621 24.9975 -28.1296 -33.3962 93.8322 36.5251 119.985 11.401 PRESSAVG: 9412000 -9.63469 -24.5616 3.75649 -24.5616 21.1212 16.0309 3.75648 16.0309 -7.47062 GPRESSAVG: 9412000 -9.72371 -24.6499 3.28483 -24.4853 21.1398 16.5415 4.12067 15.6715 -7.53785 TIMING: 9412000 CPU: 24481.7, 0.00258272/step Wall: 24481.7, 0.00258272/step, 0.421845 hours remaining, 210.585938 MB of memory in use. ENERGY: 9412000 577.9749 1798.0797 1751.6272 92.0046 -212547.7280 18470.2635 0.0000 0.0000 34364.0733 -155493.7049 298.0231 -189857.7782 -155403.3118 298.4172 -76.7304 -42.6166 564401.1397 1.3386 1.2927 LDB: ============= START OF LOAD BALANCING ============== 24485.8 LDB: ============== END OF LOAD BALANCING =============== 24485.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24485.8 LDB: ============= START OF LOAD BALANCING ============== 24486 LDB: Largest compute 5842 load 0.024499 is 20.6% of average load 0.119165 LDB: Average compute 0.001342 is 1.1% of average load 0.119165 LDB: TIME 24486 LOAD: AVG 0.119165 MAX 0.170339 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 24486 LOAD: AVG 0.119165 MAX 0.170339 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.816 MB LDB: TIME 24486 LOAD: AVG 0.119165 MAX 0.170339 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.816 MB LDB: ============== END OF LOAD BALANCING =============== 24486 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24486 PRESSURE: 9413000 81.4055 65.4141 75.2069 65.4143 55.1879 85.5102 75.2056 85.509 -27.9047 GPRESSURE: 9413000 152.722 46.6964 43.8096 112.488 68.5786 115.911 67.7853 121.518 -12.5311 PRESSAVG: 9413000 11.11 -17.1109 -11.7093 -17.1108 -3.60996 8.93301 -11.7093 8.93303 5.63567 GPRESSAVG: 9413000 11.1955 -17.1227 -11.7949 -17.3686 -3.84931 8.73131 -11.6388 8.76849 5.49837 TIMING: 9413000 CPU: 24484.3, 0.00260475/step Wall: 24484.3, 0.00260475/step, 0.424718 hours remaining, 212.703125 MB of memory in use. ENERGY: 9413000 611.8323 1832.4869 1721.6785 110.3118 -211985.4380 18223.6422 0.0000 0.0000 34546.4556 -154939.0307 299.6048 -189485.4863 -154847.8549 299.5193 36.2296 69.5897 562472.8512 4.3786 4.2815 PRESSURE: 9414000 2.69762 87.1156 31.5423 87.1166 99.2369 -37.743 31.5424 -37.7428 60.316 GPRESSURE: 9414000 35.4657 39.5935 23.5107 178.758 151.75 -97.1812 34.1618 -63.2724 64.6208 PRESSAVG: 9414000 -18.3941 -5.75005 -0.353586 -5.75004 8.75173 -11.5932 -0.35359 -11.5932 13.262 GPRESSAVG: 9414000 -18.1971 -5.36034 -0.141817 -5.97334 8.79053 -11.8944 -0.53448 -11.3643 13.3305 TIMING: 9414000 CPU: 24486.9, 0.0025758/step Wall: 24486.9, 0.0025758/step, 0.419282 hours remaining, 212.773438 MB of memory in use. ENERGY: 9414000 608.1390 1758.8454 1737.2802 93.7492 -212386.2887 18383.3957 0.0000 0.0000 34613.2312 -155191.6480 300.1839 -189804.8793 -155098.3935 300.3768 54.0835 83.9454 563726.7957 1.2066 1.3080 PRESSURE: 9415000 -206.337 -4.30353 129.453 -4.30419 25.7835 -75.2241 129.454 -75.2244 -136.667 GPRESSURE: 9415000 -160.224 -0.925025 126.834 54.8762 77.2813 -19.0804 204.176 -152.093 -144.628 PRESSAVG: 9415000 19.1192 23.0309 34.5371 23.0308 -17.5966 8.13051 34.5371 8.13044 -9.64724 GPRESSAVG: 9415000 18.7218 23.0107 34.3328 23.5291 -17.2644 8.03698 34.7379 8.32725 -9.54325 TIMING: 9415000 CPU: 24489.5, 0.00259232/step Wall: 24489.5, 0.00259232/step, 0.421252 hours remaining, 212.773438 MB of memory in use. ENERGY: 9415000 616.3683 1774.6612 1732.2116 99.0028 -212140.0262 18192.7884 0.0000 0.0000 34327.7614 -155397.2325 297.7081 -189724.9939 -155309.8328 299.5215 -105.7401 -75.8570 563188.7964 -2.7082 -2.6953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9415000 WRITING COORDINATES TO DCD FILE MD.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 -13.555 20.0207 54.6425 20.0205 13.6483 -132.554 54.6431 -132.554 57.8005 GPRESSURE: 9416000 -23.6639 -21.2359 109.981 -31.3896 78.2204 -122.467 23.4241 -204.485 106.705 PRESSAVG: 9416000 -8.18088 8.58233 0.25877 8.58228 12.893 -3.95421 0.258798 -3.95426 -2.27174 GPRESSAVG: 9416000 -8.25323 8.39522 0.888252 8.88395 13.1685 -3.86952 0.0503702 -4.02249 -2.44399 TIMING: 9416000 CPU: 24492.5, 0.00296011/step Wall: 24492.5, 0.00296011/step, 0.480196 hours remaining, 212.773438 MB of memory in use. ENERGY: 9416000 597.0073 1742.8311 1713.8558 92.8543 -212383.3138 18363.0377 0.0000 0.0000 34536.3732 -155337.3544 299.5173 -189873.7276 -155242.4246 299.2947 19.2979 53.7537 562685.9062 0.8135 0.8238 LDB: ============= START OF LOAD BALANCING ============== 24496.5 LDB: ============== END OF LOAD BALANCING =============== 24496.5 LDB: =============== DONE WITH MIGRATION ================ 24496.5 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24496.8 LDB: Largest compute 5842 load 0.023797 is 19.9% of average load 0.119333 LDB: Average compute 0.001335 is 1.1% of average load 0.119333 LDB: TIME 24496.8 LOAD: AVG 0.119333 MAX 0.170096 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.418 MB LDB: TIME 24496.8 LOAD: AVG 0.119333 MAX 0.170096 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.488 MB LDB: TIME 24496.8 LOAD: AVG 0.119333 MAX 0.170096 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.488 MB LDB: ============== END OF LOAD BALANCING =============== 24496.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24496.8 PRESSURE: 9417000 -97.8815 156.29 118.68 156.289 72.3984 20.371 118.68 20.3708 -200.118 GPRESSURE: 9417000 -11.5836 178.964 93.6745 169.223 68.5424 132.812 144.158 -68.6057 -175.475 PRESSAVG: 9417000 -34.474 12.0098 8.02305 12.0097 4.01956 2.12705 8.02308 2.12705 3.03003 GPRESSAVG: 9417000 -34.297 12.0959 7.61128 11.8499 3.86322 2.5108 8.46057 2.17268 3.09688 TIMING: 9417000 CPU: 24495.1, 0.00259547/step Wall: 24495.1, 0.00259547/step, 0.420322 hours remaining, 211.738281 MB of memory in use. ENERGY: 9417000 606.0261 1834.1344 1763.8687 106.8624 -212050.7510 18005.6514 0.0000 0.0000 34391.8326 -155342.3753 298.2638 -189734.2080 -155246.1695 299.4009 -75.2003 -39.5054 561470.2028 -9.1415 -9.1123 PRESSURE: 9418000 27.7074 -37.7445 16.6655 -37.7448 -257.766 -119.331 16.6653 -119.33 -329.13 GPRESSURE: 9418000 -21.9942 -12.7878 82.7336 -64.8777 -209.117 -133.909 -20.0338 -69.8431 -229.617 PRESSAVG: 9418000 -15.1316 -11.3341 -26.6928 -11.334 14.4259 2.72757 -26.6928 2.7276 16.692 GPRESSAVG: 9418000 -15.4282 -11.5991 -26.3417 -11.1646 14.4685 2.57916 -27.0417 2.7656 16.8735 TIMING: 9418000 CPU: 24497.6, 0.00257942/step Wall: 24497.6, 0.00257942/step, 0.417006 hours remaining, 211.808594 MB of memory in use. ENERGY: 9418000 630.6627 1796.8589 1727.3812 95.9692 -212165.9717 17979.2294 0.0000 0.0000 34612.0299 -155323.8404 300.1735 -189935.8703 -155235.2707 299.2041 -186.3962 -153.5760 561674.9254 5.3288 5.3046 PRESSURE: 9419000 -56.9359 156.583 -264.644 156.584 -128.896 -34.071 -264.645 -34.0699 -183.583 GPRESSURE: 9419000 -44.2483 32.4229 -268.814 181.028 -76.9638 -69.9327 -239.821 -72.0289 -148.203 PRESSAVG: 9419000 42.6796 -5.76501 40.0395 -5.76502 -14.169 -33.29 40.0395 -33.29 -19.1095 GPRESSAVG: 9419000 42.7639 -5.29366 39.9939 -5.83942 -14.1079 -33.6336 40.3571 -32.6564 -19.2017 TIMING: 9419000 CPU: 24500.2, 0.0025868/step Wall: 24500.2, 0.0025868/step, 0.417481 hours remaining, 211.808594 MB of memory in use. ENERGY: 9419000 631.1307 1785.4316 1693.6264 99.1223 -211806.2274 17948.1341 0.0000 0.0000 34579.8469 -155068.9354 299.8944 -189648.7823 -154978.4981 299.6575 -123.1383 -89.8052 562371.5402 3.1337 3.1515 PRESSURE: 9420000 133.831 -67.5502 21.6963 -67.5515 -218.784 33.6399 21.6962 33.6401 -5.00861 GPRESSURE: 9420000 168.432 -54.4994 -46.3441 -86.9335 -153.32 17.4813 103.484 41.0879 -24.55 PRESSAVG: 9420000 3.42888 -1.76402 20 -1.76406 -24.1769 16.2271 20 16.2271 32.5592 GPRESSAVG: 9420000 3.20538 -1.44388 20.3892 -1.96127 -24.3451 16.4006 19.8423 16.3233 32.8764 TIMING: 9420000 CPU: 24502.8, 0.00258904/step Wall: 24502.8, 0.00258904/step, 0.417123 hours remaining, 211.808594 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: 9420000 577.1503 1825.6015 1736.6535 102.9953 -212120.0045 18266.0076 0.0000 0.0000 34562.2092 -155049.3872 299.7414 -189611.5964 -154958.2849 299.7729 -29.9872 -3.1460 562848.2453 3.9371 3.9122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9420000 WRITING COORDINATES TO DCD FILE MD.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 ============== 24506.9 LDB: ============== END OF LOAD BALANCING =============== 24506.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24506.9 LDB: ============= START OF LOAD BALANCING ============== 24507.1 LDB: Largest compute 5842 load 0.025549 is 21.4% of average load 0.119212 LDB: Average compute 0.001340 is 1.1% of average load 0.119212 LDB: TIME 24507.1 LOAD: AVG 0.119212 MAX 0.170414 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 24507.1 LOAD: AVG 0.119212 MAX 0.170414 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: TIME 24507.1 LOAD: AVG 0.119212 MAX 0.170414 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24507.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24507.1 PRESSURE: 9421000 -4.30281 117.807 -47.2685 117.807 -160.405 -108.644 -47.2694 -108.642 -43.2175 GPRESSURE: 9421000 38.2984 162.343 -32.9039 64.6356 -103.923 -118.317 -80.5036 -135.382 -42.7054 PRESSAVG: 9421000 4.88989 -10.2188 9.71135 -10.2188 10.5386 -2.36182 9.71136 -2.36182 -17.2298 GPRESSAVG: 9421000 4.97687 -10.3969 9.57896 -9.9152 10.7906 -2.17721 10.0278 -2.9778 -17.3523 TIMING: 9421000 CPU: 24505.4, 0.00262509/step Wall: 24505.4, 0.00262509/step, 0.422202 hours remaining, 211.488281 MB of memory in use. ENERGY: 9421000 637.1567 1763.9975 1699.0929 95.4341 -211912.4109 18127.0721 0.0000 0.0000 34726.4030 -154863.2547 301.1654 -189589.6577 -154767.0745 300.3608 -69.3085 -36.1100 563598.0481 -0.6004 -0.5283 PRESSURE: 9422000 236.977 108.622 63.439 108.623 -54.8853 -72.4841 63.4386 -72.4853 -37.5399 GPRESSURE: 9422000 321.967 81.2106 45.3447 0.249631 -75.9494 -44.2836 115.086 -118.413 -1.6521 PRESSAVG: 9422000 -7.11988 -26.1157 24.8404 -26.1158 32.6759 -33.7644 24.8405 -33.7644 -10.9133 GPRESSAVG: 9422000 -7.10616 -26.2213 24.5458 -26.4986 32.9276 -34.1385 25.1808 -33.7411 -10.8306 TIMING: 9422000 CPU: 24508, 0.00258606/step Wall: 24508, 0.00258606/step, 0.415206 hours remaining, 211.687500 MB of memory in use. ENERGY: 9422000 650.6467 1781.6765 1743.2889 106.1407 -211909.7636 18218.5670 0.0000 0.0000 34443.1887 -154966.2552 298.7092 -189409.4439 -154873.9784 300.2298 48.1839 81.4553 561827.3094 4.8809 4.9970 PRESSURE: 9423000 -187.431 85.8424 -117.749 85.8424 -235.814 98.6236 -117.749 98.6237 -83.1396 GPRESSURE: 9423000 -124.432 105.316 -182.829 139.631 -202.144 92.8581 -22.6139 32.3285 -80.8777 PRESSAVG: 9423000 -11.7851 1.00216 -21.7399 1.00216 7.73563 26.7955 -21.7399 26.7955 -8.7327 GPRESSAVG: 9423000 -11.5585 0.922574 -21.7529 1.0686 7.47878 27.2252 -22.0402 26.8475 -8.92064 TIMING: 9423000 CPU: 24510.6, 0.00258666/step Wall: 24510.6, 0.00258666/step, 0.414584 hours remaining, 211.687500 MB of memory in use. ENERGY: 9423000 600.7157 1841.1686 1732.8867 102.3896 -211832.2547 17889.7225 0.0000 0.0000 34632.5196 -155032.8520 300.3512 -189665.3716 -154938.7089 300.7622 -168.7951 -135.8180 562139.8150 -4.2607 -4.3334 PRESSURE: 9424000 365.354 29.6927 -65.7868 29.6915 -49.4754 -40.624 -65.7874 -40.6245 -144.653 GPRESSURE: 9424000 388.163 13.8482 -131.353 29.9672 -22.2723 -87.0657 -67.1992 2.12855 -84.6024 PRESSAVG: 9424000 9.01989 -15.341 11.5741 -15.341 4.92978 3.56022 11.5741 3.56021 -35.4306 GPRESSAVG: 9424000 8.62585 -15.6798 11.7528 -15.1039 5.21539 3.7027 11.6319 3.20899 -35.4076 TIMING: 9424000 CPU: 24513.2, 0.00258635/step Wall: 24513.2, 0.00258635/step, 0.413817 hours remaining, 211.687500 MB of memory in use. ENERGY: 9424000 650.9794 1779.0928 1744.6370 100.4750 -212507.3857 18396.6392 0.0000 0.0000 34850.1249 -154985.4375 302.2384 -189835.5623 -154891.1557 300.4812 57.0754 93.7627 561323.0842 -7.1603 -7.1888 LDB: ============= START OF LOAD BALANCING ============== 24517.2 LDB: ============== END OF LOAD BALANCING =============== 24517.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24517.2 LDB: ============= START OF LOAD BALANCING ============== 24517.5 LDB: Largest compute 5842 load 0.024294 is 20.4% of average load 0.119271 LDB: Average compute 0.001339 is 1.1% of average load 0.119271 LDB: TIME 24517.5 LOAD: AVG 0.119271 MAX 0.168724 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.746 MB LDB: TIME 24517.5 LOAD: AVG 0.119271 MAX 0.168724 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.949 MB LDB: TIME 24517.5 LOAD: AVG 0.119271 MAX 0.168724 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24517.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24517.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9425000 WRITING COORDINATES TO RESTART FILE AT STEP 9425000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9425000 -13.3606 42.046 25.0351 42.0479 -196.918 120.602 25.0338 120.601 -273.75 GPRESSURE: 9425000 -4.6985 76.2121 6.31749 58.249 -159.673 142.246 26.5945 -12.8956 -225.279 PRESSAVG: 9425000 19.2027 -5.1442 33.0157 -5.14418 1.66016 18.2805 33.0158 18.2806 -35.2141 GPRESSAVG: 9425000 19.327 -4.96649 33.2075 -5.3809 1.61096 17.9207 33.409 18.6731 -35.2743 TIMING: 9425000 CPU: 24516.2, 0.00296354/step Wall: 24516.2, 0.00296354/step, 0.473343 hours remaining, 211.035156 MB of memory in use. ENERGY: 9425000 575.6006 1763.9760 1744.4782 98.8407 -212063.2877 18137.0280 0.0000 0.0000 34768.9513 -154974.4129 301.5344 -189743.3642 -154880.3171 300.1498 -161.3429 -129.8835 563213.2982 -4.7838 -4.7788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9425000 WRITING VELOCITIES TO RESTART FILE AT STEP 9425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9426000 -289.224 -133.001 66.2242 -133 237.18 -104.32 66.225 -104.32 32.27 GPRESSURE: 9426000 -272.131 -139.426 44.9453 -161.024 243.745 -90.9774 48.111 -125.709 117.576 PRESSAVG: 9426000 -7.59834 -17.4607 9.34331 -17.4608 -25.5837 -3.18368 9.34331 -3.18366 59.2802 GPRESSAVG: 9426000 -7.51988 -17.5227 9.44257 -17.467 -25.5715 -3.21952 8.92636 -3.12446 59.2412 TIMING: 9426000 CPU: 24518.9, 0.00275206/step Wall: 24518.9, 0.00275206/step, 0.438801 hours remaining, 211.035156 MB of memory in use. ENERGY: 9426000 587.8475 1687.5672 1715.5950 104.3543 -212163.5758 18168.8091 0.0000 0.0000 34807.3374 -155092.0652 301.8673 -189899.4026 -154998.1883 300.1824 -6.5915 29.7298 560949.8063 8.6994 8.7166 PRESSURE: 9427000 -3.29915 -8.39984 -85.432 -8.401 100.446 -28.2822 -85.4325 -28.2821 12.5551 GPRESSURE: 9427000 -19.7297 -42.5978 -53.4757 19.7578 156.416 -60.3899 -122.713 69.3094 65.1595 PRESSAVG: 9427000 4.94031 -13.9071 2.38781 -13.9071 21.2071 -2.91092 2.38784 -2.91088 -22.027 GPRESSAVG: 9427000 4.73362 -13.7952 2.03481 -13.673 20.9757 -2.9095 2.70619 -2.83377 -21.5578 TIMING: 9427000 CPU: 24521.5, 0.00258563/step Wall: 24521.5, 0.00258563/step, 0.411547 hours remaining, 211.035156 MB of memory in use. ENERGY: 9427000 618.6204 1770.1536 1744.1269 92.9586 -212009.6376 18185.3806 0.0000 0.0000 34508.1001 -155090.2974 299.2721 -189598.3975 -154995.3015 299.9917 36.5674 67.2819 563070.4684 1.3735 1.3838 PRESSURE: 9428000 -206.752 -16.6092 -19.3271 -16.6091 48.1657 -89.0585 -19.3275 -89.0581 -124.972 GPRESSURE: 9428000 -189.397 -40.1096 -30.2424 -42.7054 123.865 -54.9573 30.9504 -102.519 -101.533 PRESSAVG: 9428000 -7.9935 -1.01575 5.81411 -1.01571 17.0982 1.92286 5.81412 1.92288 -33.5563 GPRESSAVG: 9428000 -7.94549 -1.53359 6.17581 -1.37582 17.1068 1.98282 5.48482 2.00382 -33.7721 TIMING: 9428000 CPU: 24524.1, 0.0025881/step Wall: 24524.1, 0.0025881/step, 0.41122 hours remaining, 211.035156 MB of memory in use. ENERGY: 9428000 630.7895 1813.3202 1732.4281 103.4344 -212241.8117 18235.5371 0.0000 0.0000 34516.0537 -155210.2487 299.3411 -189726.3024 -155122.8787 300.1704 -94.5196 -55.6881 562914.0931 -8.1505 -8.2036 LDB: ============= START OF LOAD BALANCING ============== 24528.1 LDB: ============== END OF LOAD BALANCING =============== 24528.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24528.1 LDB: ============= START OF LOAD BALANCING ============== 24528.4 LDB: Largest compute 5842 load 0.023112 is 19.4% of average load 0.119250 LDB: Average compute 0.001343 is 1.1% of average load 0.119250 LDB: TIME 24528.4 LOAD: AVG 0.11925 MAX 0.170607 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.859 MB LDB: TIME 24528.4 LOAD: AVG 0.11925 MAX 0.170607 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.059 MB LDB: TIME 24528.4 LOAD: AVG 0.11925 MAX 0.170607 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24528.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24528.4 PRESSURE: 9429000 -140.728 -18.1741 -24.3914 -18.175 -179.249 -29.8596 -24.3912 -29.8588 -9.99983 GPRESSURE: 9429000 -133.219 -60.3829 -20.6584 33.9805 -159.062 -56.0219 -48.2364 58.0824 54.3871 PRESSAVG: 9429000 21.1626 7.96683 -17.5107 7.96685 -22.4562 -28.3946 -17.5107 -28.3947 15.1035 GPRESSAVG: 9429000 21.2854 8.27466 -17.8031 7.98533 -22.4221 -27.7535 -17.3498 -28.8123 15.0022 TIMING: 9429000 CPU: 24526.7, 0.00260528/step Wall: 24526.7, 0.00260528/step, 0.413226 hours remaining, 211.093750 MB of memory in use. ENERGY: 9429000 611.3206 1753.1904 1728.4661 97.3373 -212281.7465 18191.8366 0.0000 0.0000 34720.4410 -155179.1546 301.1137 -189899.5956 -155083.7792 299.5966 -109.9922 -79.2980 561579.3501 4.6033 4.6219 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9430000 WRITING COORDINATES TO RESTART FILE AT STEP 9430000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9430000 -77.621 -92.2191 131.063 -92.2194 -407.553 137.134 131.062 137.134 68.6158 GPRESSURE: 9430000 -81.5397 -127.26 121.035 -84.2331 -391.853 157.996 132.712 150.134 147.781 PRESSAVG: 9430000 43.8359 -27.997 -2.79139 -27.997 -26.8204 9.68155 -2.79136 9.68157 -21.4694 GPRESSAVG: 9430000 43.8002 -27.9441 -2.31085 -27.7483 -26.7408 8.87332 -2.96962 9.65315 -21.3486 TIMING: 9430000 CPU: 24529.4, 0.00267425/step Wall: 24529.4, 0.00267425/step, 0.423423 hours remaining, 211.421875 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: 9430000 574.2199 1808.0894 1711.2461 96.6173 -212177.7195 18091.2309 0.0000 0.0000 34385.1267 -155511.1892 298.2057 -189896.3158 -155421.2569 299.9070 -138.8526 -108.5373 564012.0328 -1.4847 -1.4297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9430000 WRITING VELOCITIES TO RESTART FILE AT STEP 9430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9431000 89.5545 9.63227 23.6338 9.6322 -179.835 71.0392 23.6335 71.0394 88.5321 GPRESSURE: 9431000 117.304 41.1445 65.7177 -110.083 -129.39 139.951 -54.0771 9.14185 113.954 PRESSAVG: 9431000 -17.9141 -20.9981 24.4112 -20.9981 -17.1714 11.1779 24.4111 11.178 41.955 GPRESSAVG: 9431000 -17.9341 -20.8939 24.0449 -21.2214 -17.2681 11.5515 24.4176 10.9322 41.8985 TIMING: 9431000 CPU: 24532, 0.00259035/step Wall: 24532, 0.00259035/step, 0.409419 hours remaining, 211.421875 MB of memory in use. ENERGY: 9431000 588.7499 1817.7277 1734.3271 98.6558 -212435.8276 18353.1568 0.0000 0.0000 34242.1017 -155601.1084 296.9653 -189843.2101 -155510.1511 298.4549 -0.5829 33.9559 562843.3854 2.2899 2.2321 PRESSURE: 9432000 -163.935 51.8423 -30.6139 51.842 241.405 89.4937 -30.6133 89.4942 60.6391 GPRESSURE: 9432000 -163.566 -70.453 -20.0743 58.9666 301.238 179.859 -75.2331 94.3905 105.976 PRESSAVG: 9432000 38.2268 18.7415 19.9549 18.7415 -32.9794 14.2966 19.955 14.2965 2.94729 GPRESSAVG: 9432000 38.2347 18.7496 19.9928 18.7263 -32.9307 14.2415 20.1335 14.7385 2.94646 TIMING: 9432000 CPU: 24534.5, 0.0025855/step Wall: 24534.5, 0.0025855/step, 0.407934 hours remaining, 211.421875 MB of memory in use. ENERGY: 9432000 586.9973 1717.8202 1734.2311 111.7040 -212534.1292 18319.9038 0.0000 0.0000 34559.8844 -155503.5883 299.7212 -190063.4727 -155412.5971 298.9256 46.0361 81.2160 561702.7468 2.7316 2.7502 LDB: ============= START OF LOAD BALANCING ============== 24538.6 LDB: ============== END OF LOAD BALANCING =============== 24538.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24538.6 LDB: ============= START OF LOAD BALANCING ============== 24538.8 LDB: Largest compute 5842 load 0.023565 is 19.8% of average load 0.119240 LDB: Average compute 0.001341 is 1.1% of average load 0.119240 LDB: TIME 24538.8 LOAD: AVG 0.11924 MAX 0.169017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 24538.8 LOAD: AVG 0.11924 MAX 0.169017 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 24538.8 LOAD: AVG 0.11924 MAX 0.169017 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24538.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24538.8 PRESSURE: 9433000 -62.3927 169.705 127.719 169.705 111 -167.694 127.718 -167.694 -66.6054 GPRESSURE: 9433000 -66.3167 50.2308 144.707 106.98 132.215 -130.446 114.303 -129.448 34.9073 PRESSAVG: 9433000 -20.4855 -6.41803 -2.12727 -6.41801 -0.537765 -30.4028 -2.12728 -30.4028 20.2189 GPRESSAVG: 9433000 -20.1969 -6.65796 -2.41458 -6.12988 -0.921176 -30.3863 -1.67901 -30.4354 20.4717 TIMING: 9433000 CPU: 24537.1, 0.00259137/step Wall: 24537.1, 0.00259137/step, 0.40814 hours remaining, 211.554688 MB of memory in use. ENERGY: 9433000 567.8012 1819.4161 1730.6158 103.6395 -212684.6317 18384.5889 0.0000 0.0000 34440.1546 -155638.4155 298.6829 -190078.5701 -155552.0046 298.5108 -5.9993 33.6020 562554.8008 -0.2681 -0.2154 PRESSURE: 9434000 -11.4134 11.258 15.7504 11.2571 -9.83146 11.7431 15.7511 11.7426 -108.383 GPRESSURE: 9434000 56.9912 79.2865 -10.1405 34.1099 28.7911 92.111 -3.26197 -33.5148 -120.646 PRESSAVG: 9434000 -13.2448 17.3931 -18.6787 17.3931 39.1269 -41.249 -18.6787 -41.249 -8.61995 GPRESSAVG: 9434000 -13.1093 17.5894 -18.1786 17.1022 39.5552 -41.7284 -19.1528 -41.4414 -9.19653 TIMING: 9434000 CPU: 24539.7, 0.00257819/step Wall: 24539.7, 0.00257819/step, 0.405349 hours remaining, 211.554688 MB of memory in use. ENERGY: 9434000 617.2421 1809.9732 1737.3505 91.3287 -212076.0201 18025.1793 0.0000 0.0000 34445.6752 -155349.2710 298.7308 -189794.9462 -155258.9428 299.2843 -43.2092 -11.6212 560487.1691 5.7541 5.7498 PRESSURE: 9435000 40.7337 -68.3752 99.6087 -68.3757 -91.2403 -79.5254 99.6094 -79.5266 1.37978 GPRESSURE: 9435000 86.5888 -30.5339 108.057 -18.1571 -51.4474 -83.367 86.8707 -78.4316 14.5396 PRESSAVG: 9435000 -22.1306 -2.44158 6.85212 -2.44161 -5.29373 -19.5325 6.85211 -19.5325 27.4024 GPRESSAVG: 9435000 -22.2373 -2.62424 6.84622 -1.93878 -5.47494 -19.0152 7.42733 -19.4144 27.5711 TIMING: 9435000 CPU: 24542.3, 0.00257777/step Wall: 24542.3, 0.00257777/step, 0.404566 hours remaining, 211.554688 MB of memory in use. ENERGY: 9435000 573.7325 1782.1402 1739.0638 101.7465 -212383.3072 18231.7940 0.0000 0.0000 34399.2134 -155555.6168 298.3278 -189954.8302 -155465.1823 299.5029 -16.3756 16.5604 561180.8671 -0.0073 -0.0470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9435000 WRITING COORDINATES TO DCD FILE MD.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 113.669 -47.7478 67.7207 -47.7489 -22.6394 -20.0579 67.7206 -20.0579 -30.1962 GPRESSURE: 9436000 138.413 15.4142 45.8801 -84.191 -12.9873 12.1628 -27.8692 -95.2957 29.9523 PRESSAVG: 9436000 3.13879 29.5244 6.86916 29.5244 -6.49416 -4.80461 6.86916 -4.80458 10.7193 GPRESSAVG: 9436000 3.04441 29.5621 6.82107 29.0958 -6.55161 -4.94403 6.64182 -4.99431 10.6927 TIMING: 9436000 CPU: 24544.9, 0.00263664/step Wall: 24544.9, 0.00263664/step, 0.413074 hours remaining, 211.554688 MB of memory in use. ENERGY: 9436000 600.9557 1764.8644 1737.8749 94.1483 -212701.1183 18354.2901 0.0000 0.0000 34597.4947 -155551.4902 300.0474 -190148.9850 -155457.0339 299.0715 20.2777 51.7926 562057.0510 2.4546 2.3952 LDB: ============= START OF LOAD BALANCING ============== 24549 LDB: ============== END OF LOAD BALANCING =============== 24549 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24549 LDB: ============= START OF LOAD BALANCING ============== 24549.2 LDB: Largest compute 5841 load 0.023360 is 19.6% of average load 0.119175 LDB: Average compute 0.001344 is 1.1% of average load 0.119175 LDB: TIME 24549.2 LOAD: AVG 0.119175 MAX 0.1689 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.352 MB LDB: TIME 24549.2 LOAD: AVG 0.119175 MAX 0.1689 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.352 MB LDB: TIME 24549.2 LOAD: AVG 0.119175 MAX 0.1689 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.352 MB LDB: ============== END OF LOAD BALANCING =============== 24549.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24549.2 PRESSURE: 9437000 -208.085 -78.3867 -122.592 -78.3867 -110.659 -117.532 -122.593 -117.531 -19.0751 GPRESSURE: 9437000 -93.121 -76.6172 -91.5162 -82.5949 -181.057 -117.844 -112.409 -84.5805 41.2189 PRESSAVG: 9437000 33.0629 -23.6148 -11.4193 -23.6148 4.91608 7.21837 -11.4193 7.21832 -13.2176 GPRESSAVG: 9437000 33.2342 -23.7184 -10.705 -23.3278 4.70314 7.41858 -11.2469 6.7757 -13.0411 TIMING: 9437000 CPU: 24547.5, 0.00259599/step Wall: 24547.5, 0.00259599/step, 0.405985 hours remaining, 211.214844 MB of memory in use. ENERGY: 9437000 606.5679 1787.7956 1752.2462 113.6059 -212462.7244 18172.0428 0.0000 0.0000 34401.3698 -155629.0963 298.3465 -190030.4660 -155542.5524 298.7760 -112.6064 -77.6531 560252.2815 8.2538 8.2988 PRESSURE: 9438000 -149.442 -42.9807 82.7274 -42.9807 -112.919 95.7025 82.7278 95.7013 317.394 GPRESSURE: 9438000 -60.9696 9.22584 31.1368 -58.1233 -138.422 57.8868 46.6526 24.2921 354.015 PRESSAVG: 9438000 -5.05291 -1.55155 2.13961 -1.55158 9.64095 -24.5332 2.13962 -24.5332 4.60967 GPRESSAVG: 9438000 -5.02763 -1.35054 1.95697 -1.75417 9.70602 -24.6505 2.21011 -24.073 4.56643 TIMING: 9438000 CPU: 24550.1, 0.00257772/step Wall: 24550.1, 0.00257772/step, 0.402411 hours remaining, 211.417969 MB of memory in use. ENERGY: 9438000 573.9947 1802.9065 1767.9451 98.7837 -212615.4516 18235.7767 0.0000 0.0000 34425.6334 -155710.4114 298.5569 -190136.0448 -155617.1930 298.1861 18.3442 51.5412 559937.1887 3.0659 3.0816 PRESSURE: 9439000 -27.6081 -69.7819 81.765 -69.782 -239.01 -109.323 81.7657 -109.322 -100.792 GPRESSURE: 9439000 3.96894 -177.918 27.5656 -123.559 -197.199 -43.4282 28.6603 -54.6178 -73.4644 PRESSAVG: 9439000 -21.4541 -44.619 11.5538 -44.619 4.80997 10.6165 11.5538 10.6165 20.8428 GPRESSAVG: 9439000 -21.5026 -44.6487 11.0518 -44.8094 4.9037 10.6675 11.3309 10.1618 20.8568 TIMING: 9439000 CPU: 24552.7, 0.0025741/step Wall: 24552.7, 0.0025741/step, 0.401131 hours remaining, 211.417969 MB of memory in use. ENERGY: 9439000 646.2801 1779.7507 1744.5438 102.9962 -212474.6182 18245.5759 0.0000 0.0000 34450.3246 -155505.1470 298.7711 -189955.4715 -155409.9073 298.6715 -122.4698 -88.8981 562799.7416 1.3996 1.4193 PRESSURE: 9440000 211.845 -30.6786 36.0408 -30.6772 78.9489 -92.9851 36.0395 -92.9857 74.3112 GPRESSURE: 9440000 190.725 -109.946 76.2036 53.9927 159.011 -104.722 64.6389 14.0534 125.123 PRESSAVG: 9440000 37.1231 -10.3499 22.4176 -10.3499 -44.7149 -2.69973 22.4175 -2.69973 -0.286051 GPRESSAVG: 9440000 37.1787 -10.1317 23.1783 -10.0371 -44.8288 -2.85495 22.108 -2.28553 -0.04653 TIMING: 9440000 CPU: 24555.2, 0.00257012/step Wall: 24555.2, 0.00257012/step, 0.399796 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: 9440000 600.5807 1797.0363 1750.6820 98.7125 -212933.0881 18517.3460 0.0000 0.0000 34573.8110 -155594.9195 299.8420 -190168.7305 -155493.9870 298.9335 121.7018 158.2863 560461.4383 -2.6259 -2.5655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9440000 WRITING COORDINATES TO DCD FILE MD.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 ============== 24559.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24559.5 LDB: =============== DONE WITH MIGRATION ================ 24559.5 LDB: ============= START OF LOAD BALANCING ============== 24559.8 LDB: Largest compute 5842 load 0.022785 is 19.1% of average load 0.119165 LDB: Average compute 0.001334 is 1.1% of average load 0.119165 LDB: TIME 24559.8 LOAD: AVG 0.119165 MAX 0.168933 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 24559.8 LOAD: AVG 0.119165 MAX 0.168933 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 24559.8 LOAD: AVG 0.119165 MAX 0.168933 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24559.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24559.8 PRESSURE: 9441000 -406.716 -84.3775 -6.98109 -84.3773 6.16753 89.8258 -6.98134 89.8256 -185.5 GPRESSURE: 9441000 -376.549 -72.6862 -0.876995 -19.503 63.1673 -39.1966 28.5391 104.293 -186.865 PRESSAVG: 9441000 0.210367 -5.17577 22.5495 -5.1758 -25.0491 37.0637 22.5495 37.0637 34.0092 GPRESSAVG: 9441000 0.133826 -5.39857 22.7431 -4.79853 -25.1482 36.8821 22.8797 37.3805 34.0707 TIMING: 9441000 CPU: 24558, 0.00280994/step Wall: 24558, 0.00280994/step, 0.436321 hours remaining, 211.554688 MB of memory in use. ENERGY: 9441000 606.7228 1776.4019 1750.8065 106.9519 -212392.6042 18115.7118 0.0000 0.0000 34317.9395 -155718.0698 297.6230 -190036.0093 -155619.6507 298.5912 -195.3494 -166.7489 561354.7217 3.0568 3.0188 PRESSURE: 9442000 109.666 -46.9178 71.9063 -46.9169 25.6398 -21.6787 71.9056 -21.6803 -120.025 GPRESSURE: 9442000 178.1 -26.3153 58.0673 -49.4605 46.172 22.9591 97.6696 -40.657 -119.802 PRESSAVG: 9442000 1.98254 -4.72515 22.2205 -4.72514 5.03194 36.8337 22.2205 36.8337 -1.54274 GPRESSAVG: 9442000 2.04755 -4.31589 21.7543 -4.8481 5.16999 37.3708 22.3545 36.2051 -1.81396 TIMING: 9442000 CPU: 24560.6, 0.00258362/step Wall: 24560.6, 0.00258362/step, 0.400461 hours remaining, 211.554688 MB of memory in use. ENERGY: 9442000 595.9038 1739.6448 1747.3617 81.5058 -212444.2953 18220.2779 0.0000 0.0000 34726.1376 -155333.4637 301.1631 -190059.6014 -155239.5932 298.5789 5.0936 34.8233 562258.0738 1.8239 1.8012 PRESSURE: 9443000 -67.5593 -43.5286 68.0977 -43.5283 -53.8925 -106.126 68.0972 -106.126 -160.112 GPRESSURE: 9443000 -49.9132 -12.0102 33.0271 -98.8235 -37.1491 -100.908 58.9885 -145.041 -96.3108 PRESSAVG: 9443000 20.5937 -1.941 45.3954 -1.94101 -8.38486 -21.8781 45.3954 -21.8781 -2.65729 GPRESSAVG: 9443000 20.6276 -2.34073 45.5169 -1.7612 -8.64353 -21.9306 45.4364 -21.8979 -2.29406 TIMING: 9443000 CPU: 24563.2, 0.00257848/step Wall: 24563.2, 0.00257848/step, 0.398948 hours remaining, 211.554688 MB of memory in use. ENERGY: 9443000 604.7944 1744.3552 1726.3619 97.3961 -212525.9433 18254.2620 0.0000 0.0000 34448.3622 -155650.4114 298.7541 -190098.7736 -155556.4029 298.6052 -93.8548 -61.1244 562770.1881 3.1838 3.2300 PRESSURE: 9444000 -172.209 -112.536 52.5359 -112.536 -18.9396 -174.086 52.536 -174.086 140.284 GPRESSURE: 9444000 -131.703 -108.492 21.2066 -81.4997 54.9247 -105.12 148.135 -172.525 140.125 PRESSAVG: 9444000 3.95426 47.5553 13.4187 47.5553 6.53859 -0.32182 13.4187 -0.321786 -15.0306 GPRESSAVG: 9444000 4.01877 47.9454 13.1293 47.2167 6.73993 -0.858637 13.2509 -0.0605395 -15.1827 TIMING: 9444000 CPU: 24565.8, 0.0025755/step Wall: 24565.8, 0.0025755/step, 0.397771 hours remaining, 211.554688 MB of memory in use. ENERGY: 9444000 609.9165 1788.6035 1721.5046 92.9004 -212315.4441 18463.8993 0.0000 0.0000 34443.4709 -155195.1488 298.7116 -189638.6197 -155102.0025 298.6800 -16.9550 21.1155 564292.7093 -1.5126 -1.4747 LDB: ============= START OF LOAD BALANCING ============== 24569.8 LDB: ============== END OF LOAD BALANCING =============== 24569.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24569.8 LDB: ============= START OF LOAD BALANCING ============== 24570.1 LDB: Largest compute 5842 load 0.024177 is 20.3% of average load 0.119136 LDB: Average compute 0.001341 is 1.1% of average load 0.119136 LDB: TIME 24570.1 LOAD: AVG 0.119136 MAX 0.16755 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.578 MB LDB: TIME 24570.1 LOAD: AVG 0.119136 MAX 0.16755 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.578 MB LDB: TIME 24570.1 LOAD: AVG 0.119136 MAX 0.16755 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24570.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24570.1 WRITING COORDINATES TO DCD FILE MD.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: 9445000 -132.01 -39.1125 -101.646 -39.1116 -97.0296 100.861 -101.646 100.861 -0.190939 GPRESSURE: 9445000 -99.5804 93.693 -32.1425 -75.0797 -82.0226 163.585 -84.7546 12.0228 50.9981 PRESSAVG: 9445000 0.213257 -11.7637 1.24897 -11.7637 -14.3063 -14.9261 1.2489 -14.9261 18.7986 GPRESSAVG: 9445000 0.17681 -11.7269 1.42623 -11.6992 -14.6219 -14.4473 1.45528 -14.9322 19.027 TIMING: 9445000 CPU: 24568.7, 0.00294654/step Wall: 24568.7, 0.00294654/step, 0.454258 hours remaining, 211.554688 MB of memory in use. ENERGY: 9445000 607.3334 1777.4653 1728.5263 106.5142 -212040.5344 18186.3650 0.0000 0.0000 34500.0952 -155134.2351 299.2027 -189634.3303 -155047.6140 299.7102 -76.4101 -43.5350 563434.6372 1.5685 1.5273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9445000 PRESSURE: 9446000 -36.7434 -89.3387 58.948 -89.3375 67.494 -125.229 58.9479 -125.229 -180.854 GPRESSURE: 9446000 -24.1736 -152.743 81.9468 -58.5379 130.269 -5.51275 41.2198 -128.618 -144.88 PRESSAVG: 9446000 9.88194 1.80851 6.46675 1.80848 4.65284 -16.5733 6.4668 -16.5733 -4.832 GPRESSAVG: 9446000 9.65045 1.68851 5.92751 2.05033 4.67881 -16.7481 6.47104 -16.7266 -4.77109 TIMING: 9446000 CPU: 24571.3, 0.00258608/step Wall: 24571.3, 0.00258608/step, 0.397969 hours remaining, 211.554688 MB of memory in use. ENERGY: 9446000 593.1975 1788.2333 1724.6860 100.6855 -212355.4645 18252.8090 0.0000 0.0000 34572.6176 -155323.2354 299.8317 -189895.8531 -155230.2717 299.5119 -50.0346 -12.9283 562721.9200 3.2343 3.1861 PRESSURE: 9447000 -54.0141 -19.0489 -24.0718 -19.0492 -126.832 -23.9342 -24.0716 -23.9323 -198.423 GPRESSURE: 9447000 -46.7348 -15.3491 3.73201 8.64103 -82.0707 -113.486 -6.94188 131.207 -151.892 PRESSAVG: 9447000 -20.1995 -15.9767 -12.9103 -15.9767 0.929795 -15.3671 -12.9103 -15.3671 13.0321 GPRESSAVG: 9447000 -20.2688 -15.8135 -12.7758 -16.4965 0.913384 -15.2658 -13.117 -15.0231 12.9846 TIMING: 9447000 CPU: 24573.9, 0.00258264/step Wall: 24573.9, 0.00258264/step, 0.396722 hours remaining, 211.554688 MB of memory in use. ENERGY: 9447000 611.7432 1830.6107 1719.4430 86.3762 -212090.2247 18095.1690 0.0000 0.0000 34485.0324 -155261.8502 299.0721 -189746.8826 -155181.9791 300.4379 -126.4230 -93.5657 561193.4514 -2.0792 -2.1236 PRESSURE: 9448000 -65.0567 88.5096 -161.036 88.5108 129.647 47.4064 -161.036 47.4075 -184.047 GPRESSURE: 9448000 2.10168 22.0146 -125.962 60.8227 163.132 -11.8576 -174.834 125.148 -195.075 PRESSAVG: 9448000 -18.4382 5.96424 31.6687 5.96424 9.77803 21.9491 31.6687 21.9491 23.6291 GPRESSAVG: 9448000 -18.4864 5.29312 32.0025 6.05274 9.95419 21.8642 31.5373 21.6575 23.5575 TIMING: 9448000 CPU: 24576.5, 0.00259023/step Wall: 24576.5, 0.00259023/step, 0.397169 hours remaining, 211.554688 MB of memory in use. ENERGY: 9448000 580.1686 1812.9853 1734.9882 97.6107 -212013.9366 18085.1777 0.0000 0.0000 34575.7114 -155127.2946 299.8585 -189703.0059 -155024.9091 299.7211 -39.8190 -9.9471 560875.3322 4.9896 5.0084 LDB: ============= START OF LOAD BALANCING ============== 24580.5 LDB: ============== END OF LOAD BALANCING =============== 24580.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24580.5 LDB: ============= START OF LOAD BALANCING ============== 24580.8 LDB: Largest compute 5842 load 0.023406 is 19.6% of average load 0.119168 LDB: Average compute 0.001331 is 1.1% of average load 0.119168 LDB: TIME 24580.8 LOAD: AVG 0.119168 MAX 0.169305 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.938 MB LDB: TIME 24580.8 LOAD: AVG 0.119168 MAX 0.169305 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.938 MB LDB: TIME 24580.8 LOAD: AVG 0.119168 MAX 0.169305 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.938 MB LDB: ============== END OF LOAD BALANCING =============== 24580.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24580.8 PRESSURE: 9449000 -5.44537 15.7251 26.4562 15.7253 129.467 -104.173 26.455 -104.173 -84.3522 GPRESSURE: 9449000 61.2664 -3.01048 -30.271 1.15517 163.545 -91.547 44.0887 -154.606 -86.6856 PRESSAVG: 9449000 -12.1616 -1.92309 17.9644 -1.9231 -20.4112 -1.90815 17.9644 -1.90819 15.1201 GPRESSAVG: 9449000 -11.7991 -1.52884 17.5632 -1.36049 -20.3553 -1.59377 17.9383 -1.88409 15.075 TIMING: 9449000 CPU: 24579.1, 0.00260363/step Wall: 24579.1, 0.00260363/step, 0.3985 hours remaining, 209.562500 MB of memory in use. ENERGY: 9449000 573.8010 1794.8462 1742.8887 103.3506 -211948.5963 18043.4209 0.0000 0.0000 34500.6077 -155189.6812 299.2072 -189690.2889 -155085.4344 299.5209 13.2230 46.0420 561215.0378 -5.8176 -5.6931 WRITING COORDINATES TO DCD FILE MD.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: 9450000 -204.931 -12.7242 12.3588 -12.7256 96.6883 -16.9793 12.3586 -16.9784 144.492 GPRESSURE: 9450000 -187.186 -7.99076 26.2888 -73.2084 130.266 -3.53391 -18.238 -74.8589 192.611 PRESSAVG: 9450000 -5.9333 12.021 27.1552 12.021 22.5276 47.9483 27.1552 47.9483 -36.6509 GPRESSAVG: 9450000 -6.34277 12.3792 27.1393 11.6409 22.3849 47.897 27.5044 48.5434 -36.1565 TIMING: 9450000 CPU: 24581.7, 0.00260897/step Wall: 24581.7, 0.00260897/step, 0.398593 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: 9450000 608.1835 1782.1766 1731.6655 99.0719 -212001.3335 18328.3260 0.0000 0.0000 34533.3179 -154918.5921 299.4908 -189451.9100 -154823.7959 300.3910 12.0831 45.2305 563169.8153 -6.6856 -6.7048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9450000 PRESSURE: 9451000 -125.707 -49.5724 85.5868 -49.5722 -11.9352 -39.2279 85.5873 -39.2288 -85.6593 GPRESSURE: 9451000 -106.337 -124.584 44.9933 31.6139 16.2034 -81.9408 42.3343 -69.9824 -25.134 PRESSAVG: 9451000 4.06281 -36.7356 -19.6141 -36.7356 9.95497 -15.7212 -19.6141 -15.7213 -16.7883 GPRESSAVG: 9451000 4.3363 -37.4118 -18.9529 -36.4721 9.75133 -15.8124 -20.1416 -15.6918 -16.7202 TIMING: 9451000 CPU: 24584.3, 0.00258394/step Wall: 24584.3, 0.00258394/step, 0.394051 hours remaining, 209.562500 MB of memory in use. ENERGY: 9451000 622.0607 1776.2771 1752.1577 101.6277 -212006.6426 18344.6188 0.0000 0.0000 34630.6578 -154779.2428 300.3350 -189409.9006 -154689.6693 299.9123 -74.4337 -38.4226 562424.0784 -0.9235 -0.8775 PRESSURE: 9452000 39.6241 -16.3856 -11.5475 -16.3862 55.5419 109.749 -11.5467 109.75 -91.7329 GPRESSURE: 9452000 51.9144 -24.7175 64.0392 -1.60203 94.0972 103.907 -89.4873 82.0952 -45.2164 PRESSAVG: 9452000 -7.21783 -0.853783 8.39444 -0.853758 6.98312 0.601611 8.39442 0.601643 10.6831 GPRESSAVG: 9452000 -7.40785 -0.480288 7.88202 -0.822766 7.27374 0.55701 9.0943 0.492556 10.6381 TIMING: 9452000 CPU: 24586.9, 0.0025798/step Wall: 24586.9, 0.0025798/step, 0.392703 hours remaining, 209.562500 MB of memory in use. ENERGY: 9452000 624.7378 1775.9155 1729.3461 102.3562 -211881.5580 18078.2114 0.0000 0.0000 34883.7156 -154687.2753 302.5297 -189570.9909 -154592.1107 301.2341 1.1444 33.5984 562212.9560 3.4828 3.5013 LDB: ============= START OF LOAD BALANCING ============== 24590.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24590.9 LDB: =============== DONE WITH MIGRATION ================ 24590.9 LDB: ============= START OF LOAD BALANCING ============== 24591.2 LDB: Largest compute 5842 load 0.023958 is 20.1% of average load 0.119252 LDB: Average compute 0.001334 is 1.1% of average load 0.119252 LDB: TIME 24591.2 LOAD: AVG 0.119252 MAX 0.167977 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 24591.2 LOAD: AVG 0.119252 MAX 0.167977 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: TIME 24591.2 LOAD: AVG 0.119252 MAX 0.167977 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24591.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24591.2 PRESSURE: 9453000 -68.2591 21.7869 136.197 21.7871 -278.193 83.5118 136.196 83.5116 -206.449 GPRESSURE: 9453000 -3.98994 12.6861 97.9089 -1.28846 -193.277 15.4028 68.0384 26.6052 -256.451 PRESSAVG: 9453000 -39.1133 26.1147 5.97485 26.1147 9.16894 -42.6332 5.97484 -42.6332 37.7418 GPRESSAVG: 9453000 -39.2621 26.3135 6.12003 26.1119 9.32887 -42.3871 5.77901 -42.7236 37.6335 TIMING: 9453000 CPU: 24589.5, 0.00259928/step Wall: 24589.5, 0.00259928/step, 0.394946 hours remaining, 211.808594 MB of memory in use. ENERGY: 9453000 568.0193 1793.6559 1747.8891 104.0828 -211336.5493 17611.8686 0.0000 0.0000 34583.5962 -154927.4373 299.9269 -189511.0335 -154833.9309 300.2197 -184.3001 -151.2395 561828.8330 2.5992 2.5667 PRESSURE: 9454000 197.135 261.939 -49.4727 261.939 -112.992 -77.5063 -49.4723 -77.5063 65.1539 GPRESSURE: 9454000 245.76 276.379 -78.9164 207.952 -96.2859 35.831 13.9909 -31.9108 102.806 PRESSAVG: 9454000 -5.6551 9.78901 -0.747407 9.78901 4.15446 0.421611 -0.747427 0.421663 -5.72901 GPRESSAVG: 9454000 -5.39735 9.21318 -0.864795 10.3197 4.11843 0.608544 -0.696649 0.657132 -5.88603 TIMING: 9454000 CPU: 24592, 0.00257494/step Wall: 24592, 0.00257494/step, 0.390533 hours remaining, 212.011719 MB of memory in use. ENERGY: 9454000 611.3579 1868.8438 1723.2540 101.2283 -212318.6800 18551.4248 0.0000 0.0000 34586.4932 -154876.0780 299.9520 -189462.5712 -154781.2312 300.8677 49.7657 84.0934 563321.7820 -2.4099 -2.3883 WRITING VELOCITIES TO RESTART FILE AT STEP 9455000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9455000 WRITING COORDINATES TO RESTART FILE AT STEP 9455000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9455000 -37.6952 -179.114 216.914 -179.113 -10.208 34.646 216.914 34.645 -188.058 GPRESSURE: 9455000 -65.6855 -73.1867 167.699 -218.785 59.401 19.9138 172.121 -11.8144 -133.714 PRESSAVG: 9455000 -8.65373 -5.04558 6.25436 -5.04557 22.198 17.836 6.25438 17.8361 0.958246 GPRESSAVG: 9455000 -9.02903 -4.30424 6.60918 -5.7087 22.0648 17.8555 6.12248 17.2768 1.24809 TIMING: 9455000 CPU: 24594.6, 0.00259772/step Wall: 24594.6, 0.00259772/step, 0.393266 hours remaining, 212.011719 MB of memory in use. ENERGY: 9455000 608.4047 1809.9779 1744.5736 101.8836 -212015.3743 18218.1293 0.0000 0.0000 34520.5954 -155011.8098 299.3805 -189532.4052 -154917.2936 300.0033 -78.6539 -46.6663 563122.4214 4.8342 4.7613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9455000 PRESSURE: 9456000 -146.162 83.4708 25.2308 83.4699 -156.971 140.106 25.2317 140.106 -52.4263 GPRESSURE: 9456000 -64.214 189.653 -58.6424 26.5793 -107.687 181.337 31.5255 142.994 -83.4737 PRESSAVG: 9456000 6.12972 -6.01167 -30.2434 -6.01167 -4.81953 13.7262 -30.2434 13.7262 2.36003 GPRESSAVG: 9456000 6.14297 -6.11818 -30.1752 -5.26308 -4.73488 13.703 -30.4005 13.9168 1.98046 TIMING: 9456000 CPU: 24597.2, 0.00258835/step Wall: 24597.2, 0.00258835/step, 0.391129 hours remaining, 212.011719 MB of memory in use. ENERGY: 9456000 617.4172 1740.7570 1714.6679 94.8499 -211926.8413 18014.7866 0.0000 0.0000 34519.1324 -155225.2303 299.3678 -189744.3627 -155134.1841 298.9061 -118.5199 -85.1248 564296.0882 1.2234 1.1295 LDB: ============= START OF LOAD BALANCING ============== 24601.3 LDB: ============== END OF LOAD BALANCING =============== 24601.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24601.3 LDB: ============= START OF LOAD BALANCING ============== 24601.5 LDB: Largest compute 5842 load 0.024240 is 20.3% of average load 0.119196 LDB: Average compute 0.001344 is 1.1% of average load 0.119196 LDB: TIME 24601.5 LOAD: AVG 0.119196 MAX 0.167842 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 24601.5 LOAD: AVG 0.119196 MAX 0.167842 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: TIME 24601.5 LOAD: AVG 0.119196 MAX 0.167842 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.297 MB LDB: ============== END OF LOAD BALANCING =============== 24601.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 24601.5 Info: useSync: 0 useProxySync: 0 PRESSURE: 9457000 -414.212 58.4895 -126.009 58.4895 135.802 -195.397 -126.01 -195.398 -15.4801 GPRESSURE: 9457000 -309.915 -29.1134 -81.5455 78.4263 120.756 -148.049 -135.892 -175.178 -9.74792 PRESSAVG: 9457000 8.05677 -11.6121 -13.0328 -11.6121 4.57792 18.185 -13.0328 18.185 -1.91069 GPRESSAVG: 9457000 8.5088 -11.5436 -12.977 -11.9718 4.32122 18.2348 -13.1733 17.9486 -2.16768 TIMING: 9457000 CPU: 24599.8, 0.0025973/step Wall: 24599.8, 0.0025973/step, 0.39176 hours remaining, 210.644531 MB of memory in use. ENERGY: 9457000 586.3792 1733.7769 1730.9740 102.1969 -212283.2748 18154.8635 0.0000 0.0000 34379.8405 -155595.2437 298.1598 -189975.0842 -155501.8944 298.5315 -97.9632 -66.3023 562996.9827 3.5747 3.5541 PRESSURE: 9458000 206.981 -79.0424 -158.502 -79.0425 322.23 -27.0903 -158.501 -27.0896 287.907 GPRESSURE: 9458000 204.469 -73.1608 -225.322 37.6811 361.759 -84.2658 -110.485 -31.8627 356.521 PRESSAVG: 9458000 -8.82472 -20.5243 -15.5267 -20.5243 33.1361 -0.279605 -15.5267 -0.279585 -6.94845 GPRESSAVG: 9458000 -8.836 -20.4557 -15.8139 -20.6866 33.1075 -0.724773 -15.1094 -0.0918653 -6.6897 TIMING: 9458000 CPU: 24602.4, 0.00258514/step Wall: 24602.4, 0.00258514/step, 0.389207 hours remaining, 210.644531 MB of memory in use. ENERGY: 9458000 579.7296 1757.9999 1723.8188 96.2357 -212878.0019 18822.8659 0.0000 0.0000 34616.8274 -155280.5246 300.2151 -189897.3521 -155195.5365 299.2823 272.3729 307.5830 560549.3368 5.7876 5.8606 PRESSURE: 9459000 -133.284 128.72 -47.6881 128.719 -80.2105 17.885 -47.6876 17.8856 -196.751 GPRESSURE: 9459000 -91.1708 -7.52926 -73.6505 141.271 -44.6924 36.8855 -82.4123 -45.8329 -178.154 PRESSAVG: 9459000 -27.4831 19.301 -3.3867 19.301 35.0048 2.15774 -3.3867 2.15772 2.27341 GPRESSAVG: 9459000 -27.4993 18.8191 -3.45406 19.4861 35.15 2.6479 -3.85357 2.22343 2.36503 TIMING: 9459000 CPU: 24605, 0.00258171/step Wall: 24605, 0.00258171/step, 0.387974 hours remaining, 210.644531 MB of memory in use. ENERGY: 9459000 636.2339 1843.0708 1732.0168 94.3747 -212129.6162 17927.4958 0.0000 0.0000 34417.0049 -155479.4192 298.4821 -189896.4241 -155395.2634 299.4705 -136.7484 -104.6725 562793.2839 3.2651 3.3386 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 9460000 149.174 18.8396 101.951 18.8392 -101.918 -67.8553 101.951 -67.8557 323.597 GPRESSURE: 9460000 166.812 -34.8519 42.0134 16.6713 -82.3633 -54.3538 78.2796 -44.4763 383.639 PRESSAVG: 9460000 31.935 -22.0966 -11.7486 -22.0965 -0.770305 13.7337 -11.7486 13.7337 -5.56374 GPRESSAVG: 9460000 31.6385 -21.7878 -11.0857 -22.1168 -0.654185 13.5145 -11.9055 13.8166 -5.55844 TIMING: 9460000 CPU: 24607.7, 0.00266399/step Wall: 24607.7, 0.00266399/step, 0.399599 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: 9460000 583.9020 1775.8482 1729.7847 101.5751 -212640.5749 18503.0306 0.0000 0.0000 34478.2863 -155468.1479 299.0136 -189946.4343 -155362.1726 299.1098 123.6176 156.0292 562226.1605 8.5337 8.4753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9460000 LDB: ============= START OF LOAD BALANCING ============== 24611.7 LDB: ============== END OF LOAD BALANCING =============== 24611.7 LDB: =============== DONE WITH MIGRATION ================ 24611.7 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24612 LDB: Largest compute 5842 load 0.024909 is 20.9% of average load 0.119221 LDB: Average compute 0.001343 is 1.1% of average load 0.119221 LDB: TIME 24612 LOAD: AVG 0.119221 MAX 0.169493 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 24612 LOAD: AVG 0.119221 MAX 0.169493 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 24612 LOAD: AVG 0.119221 MAX 0.169493 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24612 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 PRESSURE: 9461000 26.6957 2.89759 -131.175 2.89719 42.3801 -162.104 -131.174 -162.104 204.313 GPRESSURE: 9461000 46.2455 30.3575 -124.324 91.8645 87.6992 -195.765 -155.439 -119.488 243.761 PRESSAVG: 9461000 2.00359 -2.69897 13.1709 -2.69895 -34.7563 15.9273 13.1709 15.9273 43.5032 GPRESSAVG: 9461000 2.39898 -2.39193 12.777 -2.76965 -34.8681 15.4833 13.1481 16.3094 43.3669 TIMING: 9461000 CPU: 24610.2, 0.00259232/step Wall: 24610.2, 0.00259232/step, 0.388128 hours remaining, 211.351562 MB of memory in use. ENERGY: 9461000 626.4183 1734.3104 1727.1434 85.5133 -212516.6425 18494.2167 0.0000 0.0000 34491.6490 -155357.3915 299.1295 -189849.0405 -155267.1483 299.4111 91.1297 125.9017 562984.7778 3.5835 3.6326 PRESSURE: 9462000 -98.0572 -48.2021 -156.58 -48.2026 -163.746 73.4377 -156.579 73.4384 -154.709 GPRESSURE: 9462000 -73.183 -58.044 -56.9259 -59.4804 -160.247 33.8203 -108.76 124.716 -88.33 PRESSAVG: 9462000 -29.3627 -7.7458 -14.0567 -7.74582 9.84306 -3.71557 -14.0567 -3.71551 11.817 GPRESSAVG: 9462000 -29.5282 -7.94783 -13.9351 -7.68734 10.0209 -3.31877 -13.9555 -3.74283 11.7984 TIMING: 9462000 CPU: 24612.8, 0.0025905/step Wall: 24612.8, 0.0025905/step, 0.387135 hours remaining, 211.351562 MB of memory in use. ENERGY: 9462000 619.9542 1789.1693 1719.5002 90.2519 -212425.6742 18325.2842 0.0000 0.0000 34622.4114 -155259.1030 300.2635 -189881.5145 -155170.2502 299.4869 -138.8375 -107.2532 562343.8841 -2.5676 -2.5696 PRESSURE: 9463000 241.296 24.4176 140.356 24.4184 275.056 -55.3017 140.355 -55.3019 -9.61036 GPRESSURE: 9463000 244.225 -36.0224 75.5358 -16.1785 299.749 -81.2698 107.429 34.9339 58.0402 PRESSAVG: 9463000 -21.2844 -24.3212 10.3469 -24.3212 20.8083 18.696 10.3469 18.696 18.2725 GPRESSAVG: 9463000 -21.3731 -24.3912 10.1946 -24.0214 21.0838 19.0459 10.0157 18.3458 18.1947 TIMING: 9463000 CPU: 24615.4, 0.00258647/step Wall: 24615.4, 0.00258647/step, 0.385816 hours remaining, 211.351562 MB of memory in use. ENERGY: 9463000 608.9630 1854.4546 1715.4302 112.4901 -212799.7246 18558.7353 0.0000 0.0000 34676.3136 -155273.3378 300.7310 -189949.6514 -155180.7979 300.0927 168.9137 200.6715 561628.1683 5.9321 5.9685 PRESSURE: 9464000 78.7766 119.247 60.9798 119.248 46.0251 -40.4223 60.9811 -40.4233 357.462 GPRESSURE: 9464000 64.6542 71.6135 100.937 84.7245 112.698 -117.655 68.4706 24.8222 399.281 PRESSAVG: 9464000 18.0666 20.2578 3.75988 20.2577 -19.6672 -7.01528 3.75988 -7.01534 10.6056 GPRESSAVG: 9464000 17.978 20.1967 3.78779 20.0193 -19.7837 -7.28831 3.9863 -7.27879 10.7972 TIMING: 9464000 CPU: 24618, 0.00258315/step Wall: 24618, 0.00258315/step, 0.384602 hours remaining, 211.351562 MB of memory in use. ENERGY: 9464000 621.2228 1719.8907 1727.3822 107.1182 -212416.7502 18407.0430 0.0000 0.0000 34499.6640 -155334.4293 299.1990 -189834.0933 -155255.4269 299.5717 160.7545 192.2110 561454.1422 3.0017 2.9971 LDB: ============= START OF LOAD BALANCING ============== 24622.1 LDB: ============== END OF LOAD BALANCING =============== 24622.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24622.1 LDB: ============= START OF LOAD BALANCING ============== 24622.3 LDB: Largest compute 5842 load 0.023028 is 19.3% of average load 0.119241 LDB: Average compute 0.001343 is 1.1% of average load 0.119241 LDB: TIME 24622.3 LOAD: AVG 0.119241 MAX 0.170797 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.078 MB LDB: TIME 24622.3 LOAD: AVG 0.119241 MAX 0.170797 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: TIME 24622.3 LOAD: AVG 0.119241 MAX 0.170797 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24622.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24622.3 PRESSURE: 9465000 118.364 -41.5928 13.7401 -41.5939 -82.6909 71.2024 13.7406 71.2013 -73.8818 GPRESSURE: 9465000 162.206 -48.8386 5.50913 18.5117 -16.7967 153.193 6.52081 20.0546 -83.0266 PRESSAVG: 9465000 -1.37594 -4.53419 -6.18838 -4.53423 -22.7326 -2.20225 -6.18838 -2.20229 22.0131 GPRESSAVG: 9465000 -1.35583 -4.24571 -6.44292 -4.60451 -23.0225 -2.27321 -6.22597 -1.95511 22.1284 TIMING: 9465000 CPU: 24620.6, 0.00260334/step Wall: 24620.6, 0.00260333/step, 0.386884 hours remaining, 211.539062 MB of memory in use. ENERGY: 9465000 595.7039 1778.2163 1744.4946 108.0515 -212229.3009 18113.1335 0.0000 0.0000 34442.6139 -155447.0872 298.7042 -189889.7012 -155356.2039 299.2471 -12.7364 20.7942 560823.6318 -0.6985 -0.7500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9465000 WRITING COORDINATES TO DCD FILE MD.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 187.883 163.25 -69.2523 163.249 -172.021 28.2641 -69.2528 28.266 107.528 GPRESSURE: 9466000 189.502 260.526 -43.5983 25.6009 -128.872 -29.6806 -109.847 19.0636 157.04 PRESSAVG: 9466000 -12.7448 0.954455 -6.33072 0.954435 30.478 38.0648 -6.33071 38.0648 -24.3376 GPRESSAVG: 9466000 -12.5978 0.982257 -6.20674 0.948391 30.6491 38.2954 -5.99637 38.1894 -24.5577 TIMING: 9466000 CPU: 24623.8, 0.00318438/step Wall: 24623.8, 0.00318438/step, 0.47235 hours remaining, 211.539062 MB of memory in use. ENERGY: 9466000 575.1320 1767.8542 1698.0650 92.6872 -212258.7693 18309.7380 0.0000 0.0000 34488.5623 -155326.7306 299.1027 -189815.2929 -155236.8459 299.2149 41.1298 72.5567 560052.3378 -2.2015 -2.1688 PRESSURE: 9467000 181.142 -58.7648 21.5392 -58.7649 -95.987 48.2136 21.5399 48.2146 -140.748 GPRESSURE: 9467000 177.938 -129.789 -67.0619 -24.9947 -59.9559 32.3756 85.5128 83.065 -74.4725 PRESSAVG: 9467000 -0.946571 33.0969 8.26973 33.0969 6.84166 7.6508 8.26972 7.6508 -19.8733 GPRESSAVG: 9467000 -0.878975 32.9413 8.24923 33.4396 6.75052 7.4981 8.02175 8.08408 -19.7525 TIMING: 9467000 CPU: 24626.4, 0.00258801/step Wall: 24626.4, 0.00258801/step, 0.383169 hours remaining, 211.539062 MB of memory in use. ENERGY: 9467000 597.3247 1802.1691 1737.2779 99.0857 -212066.3895 18202.5009 0.0000 0.0000 34631.6322 -154996.3991 300.3435 -189628.0313 -154907.3067 299.3184 -18.5311 14.5033 563319.2424 -4.6594 -4.6270 PRESSURE: 9468000 69.1775 122.132 -41.9454 122.132 82.9166 12.4825 -41.9443 12.4836 -113.15 GPRESSURE: 9468000 106.088 75.4818 -57.3051 31.386 67.2698 -13.0171 22.1875 71.357 -33.6248 PRESSAVG: 9468000 -29.3124 2.42697 -7.90885 2.42699 8.62254 14.609 -7.90885 14.609 0.705473 GPRESSAVG: 9468000 -29.2392 2.51095 -7.91693 2.08181 8.72944 15.079 -8.01406 13.7692 0.777304 TIMING: 9468000 CPU: 24629, 0.00258758/step Wall: 24629, 0.00258758/step, 0.382387 hours remaining, 211.539062 MB of memory in use. ENERGY: 9468000 596.6851 1816.6212 1739.5495 100.5466 -212389.0019 18218.5115 0.0000 0.0000 34457.9653 -155459.1227 298.8373 -189917.0880 -155368.5771 299.4364 12.9815 46.5776 561577.9579 -6.6615 -6.5775 LDB: ============= START OF LOAD BALANCING ============== 24633 LDB: ============== END OF LOAD BALANCING =============== 24633 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24633 LDB: ============= START OF LOAD BALANCING ============== 24633.3 LDB: Largest compute 5842 load 0.024375 is 20.4% of average load 0.119200 LDB: Average compute 0.001343 is 1.1% of average load 0.119200 LDB: TIME 24633.3 LOAD: AVG 0.1192 MAX 0.172389 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.383 MB LDB: TIME 24633.3 LOAD: AVG 0.1192 MAX 0.172389 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.586 MB LDB: TIME 24633.3 LOAD: AVG 0.1192 MAX 0.172389 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.586 MB LDB: ============== END OF LOAD BALANCING =============== 24633.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24633.3 PRESSURE: 9469000 -253.252 15.8841 100.426 15.8836 -119.301 -96.9659 100.426 -96.9644 -128.953 GPRESSURE: 9469000 -169.803 31.9265 104.042 -25.1774 -141.507 -82.3452 105.481 -106.834 -88.0368 PRESSAVG: 9469000 45.0301 -18.2074 -24.881 -18.2074 -12.3959 -7.2124 -24.881 -7.21238 -18.118 GPRESSAVG: 9469000 44.9449 -18.1386 -25.1945 -17.4946 -12.338 -7.38932 -24.9381 -6.58626 -18.0823 TIMING: 9469000 CPU: 24631.6, 0.00259961/step Wall: 24631.6, 0.00259961/step, 0.383442 hours remaining, 211.355469 MB of memory in use. ENERGY: 9469000 593.5664 1743.4494 1743.9846 107.0322 -212121.2004 18151.7699 0.0000 0.0000 34491.4703 -155289.9276 299.1279 -189781.3979 -155195.8399 298.9786 -167.1689 -133.1156 563531.9290 4.8387 4.8415 PRESSURE: 9470000 -38.3618 94.7807 -39.0552 94.7808 -183.318 203.239 -39.0547 203.239 -53.1899 GPRESSURE: 9470000 8.55317 37.7285 -36.9617 130.255 -163.157 180.404 0.92947 210.786 -10.4907 PRESSAVG: 9470000 8.91737 1.68395 -6.78919 1.68393 -14.2808 7.40766 -6.7892 7.4077 1.39007 GPRESSAVG: 9470000 8.90805 2.33108 -7.09517 1.27039 -14.1778 7.46736 -6.7542 7.21221 1.40179 TIMING: 9470000 CPU: 24634.2, 0.00259024/step Wall: 24634.2, 0.00259024/step, 0.38134 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: 9470000 600.0120 1774.9032 1728.7996 104.0351 -212151.0638 18032.8792 0.0000 0.0000 34468.0006 -155442.4342 298.9244 -189910.4348 -155347.0645 299.3725 -91.6232 -55.0316 561855.1497 -1.3245 -1.2893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9470000 WRITING COORDINATES TO DCD FILE MD.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 -136.801 -31.2013 75.4528 -31.2003 -160.646 -89.9659 75.4526 -89.9658 118.403 GPRESSURE: 9471000 -140.644 2.0908 81.5681 -50.2446 -108.463 -117.069 87.7085 -24.31 167.674 PRESSAVG: 9471000 -14.1167 9.34323 -27.5375 9.34327 -5.85158 15.9001 -27.5376 15.9 16.5331 GPRESSAVG: 9471000 -14.2086 8.98387 -27.2962 9.63921 -5.75922 16.1045 -27.4607 15.6432 16.6866 TIMING: 9471000 CPU: 24636.8, 0.00260786/step Wall: 24636.8, 0.00260786/step, 0.38321 hours remaining, 211.355469 MB of memory in use. ENERGY: 9471000 567.4447 1756.3691 1729.1759 104.0538 -212046.7094 18050.8492 0.0000 0.0000 34682.4348 -155156.3820 300.7841 -189838.8167 -155065.5174 299.3028 -59.6814 -27.1442 562916.9070 -1.1451 -1.0938 PRESSURE: 9472000 -86.2105 -69.0179 24.8741 -69.0193 173.04 18.7319 24.8736 18.7328 -141.779 GPRESSURE: 9472000 -44.3666 -104.046 -55.9 -59.307 192.975 24.5785 90.1455 -3.43017 -99.9799 PRESSAVG: 9472000 4.24522 -29.4812 18.2663 -29.4812 3.61006 2.11871 18.2663 2.11873 -7.92282 GPRESSAVG: 9472000 4.30946 -29.5992 18.6531 -29.2774 3.54805 1.62565 17.8685 2.55042 -8.24668 TIMING: 9472000 CPU: 24639.4, 0.00258519/step Wall: 24639.4, 0.00258519/step, 0.379161 hours remaining, 211.355469 MB of memory in use. ENERGY: 9472000 569.5781 1787.7186 1719.9714 99.3566 -212612.3134 18318.3237 0.0000 0.0000 34583.2944 -155534.0706 299.9243 -190117.3650 -155448.6675 299.5149 -18.3165 16.2097 560719.0603 -0.0225 -0.1297 LDB: ============= START OF LOAD BALANCING ============== 24643.4 LDB: ============== END OF LOAD BALANCING =============== 24643.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24643.4 LDB: ============= START OF LOAD BALANCING ============== 24643.7 LDB: Largest compute 5842 load 0.024487 is 20.5% of average load 0.119224 LDB: Average compute 0.001338 is 1.1% of average load 0.119224 LDB: TIME 24643.7 LOAD: AVG 0.119224 MAX 0.172155 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.641 MB LDB: TIME 24643.7 LOAD: AVG 0.119224 MAX 0.172155 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 24643.7 LOAD: AVG 0.119224 MAX 0.172155 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24643.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24643.7 PRESSURE: 9473000 -176.172 -20.9984 41.705 -20.9984 -190.216 -107.517 41.7052 -107.518 -212.364 GPRESSURE: 9473000 -191.652 -85.5054 -14.0066 -70.7393 -115.642 -121.962 27.0387 -90.595 -166.891 PRESSAVG: 9473000 -23.5301 20.5431 16.8724 20.5431 6.03179 -41.7313 16.8724 -41.7313 3.35765 GPRESSAVG: 9473000 -23.3545 20.5681 16.8804 20.3028 6.05184 -41.5049 17.2387 -42.0391 3.39394 TIMING: 9473000 CPU: 24642, 0.00259935/step Wall: 24642, 0.00259935/step, 0.380516 hours remaining, 209.871094 MB of memory in use. ENERGY: 9473000 628.1645 1765.7132 1712.4684 88.9912 -212328.0188 18179.1650 0.0000 0.0000 34571.8268 -155381.6896 299.8248 -189953.5164 -155284.6958 297.8006 -192.9170 -158.0618 563623.9947 -4.7136 -4.6362 PRESSURE: 9474000 -437.298 5.49078 10.0113 5.49003 -53.8938 6.97443 10.0103 6.97555 70.8944 GPRESSURE: 9474000 -398.28 -60.3364 -74.1395 37.9818 -10.7557 -3.07747 39.2686 -35.4529 100.126 PRESSAVG: 9474000 -18.8842 18.7346 -21.6227 18.7345 18.8705 -13.3342 -21.6227 -13.3343 4.42724 GPRESSAVG: 9474000 -18.6691 18.6244 -21.8847 18.5532 18.6576 -13.4557 -21.5881 -13.1706 4.14428 TIMING: 9474000 CPU: 24644.5, 0.00259024/step Wall: 24644.5, 0.00259024/step, 0.378462 hours remaining, 210.070312 MB of memory in use. ENERGY: 9474000 573.0868 1792.3747 1717.8491 91.2051 -212288.0871 18080.2732 0.0000 0.0000 34623.4873 -155409.8110 300.2728 -190033.2983 -155316.6403 299.5234 -140.0992 -102.9698 561873.7175 1.4712 1.3776 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9475000 WRITING COORDINATES TO RESTART FILE AT STEP 9475000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9475000 151.115 140.612 -129.574 140.612 -156.658 176.452 -129.574 176.452 151.843 GPRESSURE: 9475000 188.055 105.917 -256.805 90.9634 -173.898 66.7972 -62.1102 309.532 220.988 PRESSAVG: 9475000 -30.9338 16.1281 -10.1329 16.1281 34.4142 23.9478 -10.1329 23.9479 18.0233 GPRESSAVG: 9475000 -31.1743 16.3451 -10.0668 16.0773 34.5108 24.1007 -10.1706 23.905 18.1182 TIMING: 9475000 CPU: 24647.3, 0.00272795/step Wall: 24647.3, 0.00272795/step, 0.397826 hours remaining, 210.070312 MB of memory in use. ENERGY: 9475000 583.1477 1765.0318 1713.8478 92.8908 -211767.6175 18264.5814 0.0000 0.0000 34532.7776 -154815.3405 299.4862 -189348.1181 -154717.6032 299.8965 48.7664 78.3816 563758.0077 7.1679 7.1516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9475000 WRITING VELOCITIES TO RESTART FILE AT STEP 9475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9476000 140.851 119.447 -48.953 119.446 120.083 -74.4768 -48.9533 -74.4751 222.913 GPRESSURE: 9476000 208.606 137.44 -65.4167 -7.90311 149.549 -90.9887 -69.782 -60.6021 235.153 PRESSAVG: 9476000 1.6079 6.49384 -1.86139 6.49382 20.3554 -6.61523 -1.8614 -6.61517 -33.8791 GPRESSAVG: 9476000 1.67338 6.10053 -1.48455 6.64446 20.2959 -6.81704 -2.04976 -6.91415 -33.9592 TIMING: 9476000 CPU: 24649.9, 0.00258346/step Wall: 24649.9, 0.00258346/step, 0.376036 hours remaining, 210.070312 MB of memory in use. ENERGY: 9476000 621.3942 1800.0752 1744.5769 102.5238 -212376.8139 18522.2020 0.0000 0.0000 34594.9642 -154991.0776 300.0255 -189586.0418 -154901.1924 300.1863 161.2823 197.7691 561361.0172 -3.9719 -3.9966 LDB: ============= START OF LOAD BALANCING ============== 24653.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24653.9 LDB: =============== DONE WITH MIGRATION ================ 24653.9 LDB: ============= START OF LOAD BALANCING ============== 24654.2 LDB: Largest compute 5841 load 0.024581 is 20.6% of average load 0.119198 LDB: Average compute 0.001334 is 1.1% of average load 0.119198 LDB: TIME 24654.2 LOAD: AVG 0.119198 MAX 0.168959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.699 MB LDB: TIME 24654.2 LOAD: AVG 0.119198 MAX 0.168959 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.77 MB LDB: TIME 24654.2 LOAD: AVG 0.119198 MAX 0.168959 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24654.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24654.2 PRESSURE: 9477000 47.2408 85.3272 156.931 85.3277 -20.539 -124.129 156.93 -124.129 88.1402 GPRESSURE: 9477000 63.5345 81.0424 176.342 87.1339 60.0613 -172.829 137.933 -137.213 105.649 PRESSAVG: 9477000 9.99057 3.95312 15.5572 3.95307 26.7364 6.01981 15.5572 6.01982 -2.48043 GPRESSAVG: 9477000 9.66555 4.4773 15.5622 3.54068 26.7753 6.25823 16.0463 6.16391 -2.37059 TIMING: 9477000 CPU: 24652.4, 0.00259292/step Wall: 24652.4, 0.00259292/step, 0.376694 hours remaining, 211.988281 MB of memory in use. ENERGY: 9477000 573.0024 1742.4066 1763.6519 101.6504 -211783.8483 18001.0166 0.0000 0.0000 34650.9422 -154951.1783 300.5109 -189602.1205 -154859.8923 300.2656 38.2807 76.4149 560008.2293 11.4155 11.3568 PRESSURE: 9478000 -242.504 -27.6601 -78.0643 -27.6596 -182.072 -88.771 -78.0644 -88.7699 -215.479 GPRESSURE: 9478000 -207.096 -27.6087 -40.7145 -24.327 -171.875 -44.1379 -71.0041 -144.378 -163.923 PRESSAVG: 9478000 -45.1677 -11.0933 1.01897 -11.0933 80.7398 -4.40953 1.01896 -4.40948 -54.5012 GPRESSAVG: 9478000 -45.1706 -11.3324 1.20028 -11.1215 80.6616 -4.7257 1.00035 -4.10357 -54.6536 TIMING: 9478000 CPU: 24655, 0.00257046/step Wall: 24655, 0.00257046/step, 0.372716 hours remaining, 212.058594 MB of memory in use. ENERGY: 9478000 602.0741 1791.2640 1725.8058 113.5045 -211707.4371 17863.3457 0.0000 0.0000 34684.5688 -154926.8741 300.8026 -189611.4430 -154840.9022 300.5721 -213.3520 -180.9648 563225.1023 -6.3097 -6.3876 PRESSURE: 9479000 -133.921 102.879 -57.3453 102.88 73.1482 -144.51 -57.3452 -144.508 60.5099 GPRESSURE: 9479000 -72.8673 96.7705 -30.7387 74.3797 117.664 -132.58 -10.5882 -148.811 59.8964 PRESSAVG: 9479000 18.6366 22.7197 8.10601 22.7197 16.4901 21.9112 8.10597 21.9113 -8.11985 GPRESSAVG: 9479000 18.7045 22.7137 7.69262 23.0125 16.4185 21.9893 8.22329 21.5181 -8.23704 TIMING: 9479000 CPU: 24657.6, 0.0025817/step Wall: 24657.6, 0.0025817/step, 0.373629 hours remaining, 212.058594 MB of memory in use. ENERGY: 9479000 602.5738 1768.5161 1749.4246 99.8446 -211782.7737 18176.2001 0.0000 0.0000 34617.1388 -154769.0757 300.2178 -189386.2145 -154676.2104 300.2731 -0.0875 34.8975 563404.7507 9.0023 8.9620 PRESSURE: 9480000 173.994 129.161 35.7294 129.162 -62.4065 -50.0635 35.7291 -50.0627 -141.352 GPRESSURE: 9480000 179.547 168.589 49.2498 60.9725 1.46966 -77.582 22.7476 -81.0874 -97.5998 PRESSAVG: 9480000 27.9548 12.8521 22.2883 12.8522 -60.9906 -26.9988 22.2883 -26.9987 17.1584 GPRESSAVG: 9480000 27.8549 13.0772 22.5364 12.9364 -60.885 -26.8982 21.6282 -26.6752 17.2637 TIMING: 9480000 CPU: 24660.2, 0.00258849/step Wall: 24660.2, 0.00258849/step, 0.373894 hours remaining, 212.058594 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: 9480000 577.8932 1768.7126 1750.2438 106.4446 -212104.4627 18159.3954 0.0000 0.0000 34480.7052 -155261.0680 299.0346 -189741.7732 -155167.7397 299.9109 -9.9216 27.8057 562064.9100 -5.2925 -5.2555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9480000 WRITING COORDINATES TO DCD FILE MD.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 ============== 24664.3 LDB: ============== END OF LOAD BALANCING =============== 24664.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24664.3 LDB: ============= START OF LOAD BALANCING ============== 24664.5 LDB: Largest compute 5842 load 0.025351 is 21.2% of average load 0.119306 LDB: Average compute 0.001340 is 1.1% of average load 0.119306 LDB: TIME 24664.5 LOAD: AVG 0.119306 MAX 0.1669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.648 MB LDB: TIME 24664.5 LOAD: AVG 0.119306 MAX 0.1669 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: TIME 24664.5 LOAD: AVG 0.119306 MAX 0.1669 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24664.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24664.5 PRESSURE: 9481000 125.898 -40.6757 -54.2357 -40.6755 49.8646 82.3718 -54.2356 82.3707 107.112 GPRESSURE: 9481000 141.656 59.7814 -89.828 -123.711 113.961 79.1477 -15.6765 51.549 140.353 PRESSAVG: 9481000 36.6663 -4.39584 -9.98033 -4.39581 13.7868 44.2575 -9.98028 44.2575 -50.4043 GPRESSAVG: 9481000 36.5989 -4.79781 -9.54893 -4.36059 13.9403 43.909 -10.1079 44.2949 -50.5182 TIMING: 9481000 CPU: 24662.8, 0.00262968/step Wall: 24662.8, 0.00262968/step, 0.379113 hours remaining, 211.554688 MB of memory in use. ENERGY: 9481000 575.2145 1755.4278 1746.9886 95.6411 -212169.5042 18238.5830 0.0000 0.0000 34516.8840 -155240.7652 299.3483 -189757.6492 -155146.4323 299.6220 94.2918 131.9897 561413.1536 0.0163 0.0070 PRESSURE: 9482000 -141.414 -182.178 -64.9084 -182.179 -259.563 -237.328 -64.908 -237.327 233.484 GPRESSURE: 9482000 -64.9664 -211.184 -69.4126 -170.343 -233.406 -184.14 -86.242 -258.678 224.915 PRESSAVG: 9482000 21.4145 -9.72516 12.6629 -9.72517 3.68399 -5.29197 12.6629 -5.292 -27.1677 GPRESSAVG: 9482000 21.6413 -9.42787 12.5924 -9.94594 3.56427 -4.57124 12.732 -5.36135 -26.9982 TIMING: 9482000 CPU: 24665.4, 0.00258239/step Wall: 24665.4, 0.00258239/step, 0.371578 hours remaining, 211.757812 MB of memory in use. ENERGY: 9482000 611.3919 1729.3110 1731.8216 103.1753 -212583.1621 18179.2903 0.0000 0.0000 34739.9644 -155488.2076 301.2830 -190228.1720 -155390.1394 299.4459 -55.8309 -24.4856 560389.8549 -0.6897 -0.5976 PRESSURE: 9483000 110.067 -25.295 68.2886 -25.2949 12.0782 96.2429 68.2883 96.2435 65.7493 GPRESSURE: 9483000 114.666 -67.1717 87.7631 -46.5818 29.5693 7.10243 43.164 81.7786 136.101 PRESSAVG: 9483000 -11.802 27.5139 -6.24209 27.514 -15.8142 5.92389 -6.24206 5.92385 20.4806 GPRESSAVG: 9483000 -11.9008 27.1255 -6.55117 27.9801 -16.0528 5.26874 -6.02624 5.82714 20.5042 TIMING: 9483000 CPU: 24668, 0.00259575/step Wall: 24668, 0.00259575/step, 0.372779 hours remaining, 211.757812 MB of memory in use. ENERGY: 9483000 610.4719 1795.4388 1732.9946 89.7193 -212284.4670 18383.1818 0.0000 0.0000 34258.6576 -155414.0031 297.1088 -189672.6607 -155319.6382 298.7775 62.6317 93.4454 561602.1641 -2.3785 -2.4831 PRESSURE: 9484000 -11.0271 -96.4609 -58.9019 -96.4608 -158.819 0.0924406 -58.9016 0.0933816 -308.579 GPRESSURE: 9484000 10.8518 -37.3686 -57.0403 -80.318 -121.718 -8.95548 -124.543 -10.1622 -270.761 PRESSAVG: 9484000 34.8031 -25.0925 9.05883 -25.0925 0.940015 -2.45957 9.05884 -2.45959 -16.4528 GPRESSAVG: 9484000 34.4707 -24.6687 9.47856 -25.1635 0.875647 -1.9926 8.72213 -2.80666 -16.1995 TIMING: 9484000 CPU: 24670.6, 0.00259232/step Wall: 24670.6, 0.00259232/step, 0.371566 hours remaining, 211.757812 MB of memory in use. ENERGY: 9484000 598.4845 1789.1585 1729.8632 94.0729 -212085.3575 18116.2527 0.0000 0.0000 34574.3703 -155183.1554 299.8469 -189757.5257 -155092.4796 299.2640 -159.4752 -127.2092 562697.0203 6.4301 6.3823 LDB: ============= START OF LOAD BALANCING ============== 24674.6 LDB: ============== END OF LOAD BALANCING =============== 24674.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24674.6 LDB: ============= START OF LOAD BALANCING ============== 24674.9 LDB: Largest compute 5842 load 0.025302 is 21.2% of average load 0.119218 LDB: Average compute 0.001342 is 1.1% of average load 0.119218 LDB: TIME 24674.9 LOAD: AVG 0.119218 MAX 0.171172 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 24674.9 LOAD: AVG 0.119218 MAX 0.171172 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 24674.9 LOAD: AVG 0.119218 MAX 0.171172 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24674.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24674.9 WRITING COORDINATES TO DCD FILE MD.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 -109.804 14.3391 -95.7816 14.3393 -326.982 80.2522 -95.7823 80.2516 151.07 GPRESSURE: 9485000 -83.3368 18.4373 -81.3614 3.68659 -258.519 110.876 -77.5412 113.816 153.479 PRESSAVG: 9485000 12.5322 -0.41004 8.7244 -0.410028 19.0376 6.81243 8.72441 6.81246 -24.0096 GPRESSAVG: 9485000 12.4961 -0.407893 9.24383 -0.772908 19.0821 6.84864 8.50219 7.5424 -24.0565 TIMING: 9485000 CPU: 24673.2, 0.00261954/step Wall: 24673.2, 0.00261954/step, 0.37474 hours remaining, 212.527344 MB of memory in use. ENERGY: 9485000 623.0770 1826.1328 1726.2869 94.6991 -212315.8943 18185.3210 0.0000 0.0000 34572.4533 -155287.9243 299.8302 -189860.3776 -155194.4456 299.4404 -95.2386 -62.7925 562697.0628 2.5201 2.5073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9485000 PRESSURE: 9486000 91.6049 261.479 -8.58201 261.479 -28.1996 18.4359 -8.58276 18.4351 -206.566 GPRESSURE: 9486000 111.223 168.293 10.7341 190.439 -5.08724 76.3082 -21.5672 -70.06 -158.741 PRESSAVG: 9486000 29.1397 -6.53353 -0.0318574 -6.53357 -26.146 15.9479 -0.0318503 15.9479 -8.84415 GPRESSAVG: 9486000 28.8681 -7.08674 -0.292455 -6.32255 -25.8719 16.3543 0.717535 15.3799 -8.95153 TIMING: 9486000 CPU: 24675.8, 0.00259648/step Wall: 24675.8, 0.00259648/step, 0.37072 hours remaining, 212.527344 MB of memory in use. ENERGY: 9486000 577.8480 1791.2346 1722.9867 100.0736 -212364.8127 18345.7020 0.0000 0.0000 34450.3946 -155376.5733 298.7717 -189826.9679 -155277.8508 298.9359 -47.7203 -17.5348 565154.9618 -1.9501 -1.9851 PRESSURE: 9487000 231.385 -76.2359 -196.368 -76.2357 -152.363 196.03 -196.368 196.032 -88.2718 GPRESSURE: 9487000 301.905 -95.6081 -218.261 -104.505 -141.484 138.179 -165.611 192.802 -59.2604 PRESSAVG: 9487000 0.204084 10.1677 -15.7433 10.1677 -6.61016 -32.859 -15.7433 -32.859 29.9121 GPRESSAVG: 9487000 0.16248 10.718 -16.3346 9.86696 -6.79274 -33.2132 -15.8597 -32.791 30.0095 TIMING: 9487000 CPU: 24678.4, 0.00259205/step Wall: 24678.4, 0.00259205/step, 0.369368 hours remaining, 212.527344 MB of memory in use. ENERGY: 9487000 566.0062 1751.1959 1706.5645 102.9656 -212062.7014 18101.1470 0.0000 0.0000 34262.1987 -155572.6236 297.1396 -189834.8223 -155484.8104 298.4770 -3.0833 33.7203 561287.9214 7.8353 7.7931 PRESSURE: 9488000 -180.875 321.031 -66.0519 321.032 -250.054 29.8376 -66.0525 29.8382 71.0029 GPRESSURE: 9488000 -129.029 352.323 -19.0086 355.622 -190.372 51.0202 -172.179 47.5055 55.2554 PRESSAVG: 9488000 -49.2403 14.934 -10.2247 14.9339 30.9802 -1.38172 -10.2247 -1.38164 42.836 GPRESSAVG: 9488000 -49.3876 15.3567 -10.1501 14.9132 30.7279 -1.153 -10.5699 -1.76156 43.1777 TIMING: 9488000 CPU: 24681, 0.00259132/step Wall: 24681, 0.00259132/step, 0.368543 hours remaining, 212.527344 MB of memory in use. ENERGY: 9488000 619.2424 1775.0500 1732.9189 101.0041 -212581.2681 18208.2917 0.0000 0.0000 34590.1514 -155554.6096 299.9837 -190144.7610 -155459.8717 298.5545 -119.9752 -88.0485 561999.9574 8.1920 8.1727 LDB: ============= START OF LOAD BALANCING ============== 24685 LDB: ============== END OF LOAD BALANCING =============== 24685 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24685 LDB: ============= START OF LOAD BALANCING ============== 24685.3 LDB: Largest compute 5842 load 0.025907 is 21.7% of average load 0.119230 LDB: Average compute 0.001340 is 1.1% of average load 0.119230 LDB: TIME 24685.3 LOAD: AVG 0.11923 MAX 0.170057 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 24685.3 LOAD: AVG 0.11923 MAX 0.170057 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 24685.3 LOAD: AVG 0.11923 MAX 0.170057 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24685.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24685.3 PRESSURE: 9489000 49.7405 28.0366 -71.8964 28.0372 184.494 -124.169 -71.8981 -124.17 41.3767 GPRESSURE: 9489000 71.0347 132.417 -146.849 -11.8325 239.382 -110.494 -23.2346 -90.1145 44.6925 PRESSAVG: 9489000 -31.91 10.8814 -4.58726 10.8814 -1.5178 -12.9043 -4.58727 -12.9044 41.4769 GPRESSAVG: 9489000 -32.1564 10.039 -4.45527 11.6456 -1.21526 -13.3924 -4.31934 -12.2011 41.1025 TIMING: 9489000 CPU: 24683.6, 0.00259726/step Wall: 24683.6, 0.00259726/step, 0.368666 hours remaining, 211.625000 MB of memory in use. ENERGY: 9489000 611.2941 1777.7148 1765.3452 100.6825 -212689.6060 18479.6219 0.0000 0.0000 34377.8354 -155577.1121 298.1424 -189954.9475 -155479.6239 298.7599 91.8704 118.3696 559840.6046 2.6831 2.5769 PRESSURE: 9490000 134.854 -97.9685 196.25 -97.9694 144.028 -65.0459 196.251 -65.0454 304.796 GPRESSURE: 9490000 182.703 -103.049 163.152 -22.4618 152.108 -119.634 92.459 -93.0753 350.009 PRESSAVG: 9490000 -14.6399 -12.9857 23.8462 -12.9857 24.7709 -3.19775 23.8462 -3.19776 -15.7785 GPRESSAVG: 9490000 -14.6043 -13.0961 24.1102 -13.2657 24.9522 -3.00832 24.0927 -3.41622 -15.9217 TIMING: 9490000 CPU: 24686.2, 0.00256886/step Wall: 24686.2, 0.00256886/step, 0.363922 hours remaining, 211.625000 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: 9490000 611.0788 1786.3007 1743.6212 102.5767 -212732.0712 18498.3782 0.0000 0.0000 34474.3981 -155515.7176 298.9799 -189990.1157 -155426.9244 298.5641 194.5591 228.2733 559803.7118 -1.8825 -1.8580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9490000 WRITING COORDINATES TO DCD FILE MD.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 -299.792 83.9746 47.4741 83.9739 -101.187 -28.0301 47.4744 -28.0309 13.2848 GPRESSURE: 9491000 -243.96 -10.2784 82.1233 98.8344 -51.2415 0.206888 86.1332 -0.584971 -0.822546 PRESSAVG: 9491000 -15.196 -10.6739 4.84453 -10.674 41.2547 -5.79963 4.84448 -5.79965 -20.9722 GPRESSAVG: 9491000 -14.788 -10.6207 4.56549 -10.3837 40.9278 -5.71782 4.60936 -5.91001 -21.0763 TIMING: 9491000 CPU: 24689, 0.00285637/step Wall: 24689, 0.00285637/step, 0.403859 hours remaining, 211.625000 MB of memory in use. ENERGY: 9491000 604.0051 1784.7984 1726.0502 94.9811 -212225.1608 18000.6560 0.0000 0.0000 34625.3067 -155389.3634 300.2886 -190014.6701 -155297.8937 299.2280 -129.2314 -98.6746 561988.8233 1.6955 1.6878 PRESSURE: 9492000 -61.1026 -4.05504 -17.4202 -4.05539 -16.9966 32.585 -17.4187 32.5848 137.863 GPRESSURE: 9492000 -26.7988 -48.2076 -76.8745 0.842444 -12.0902 81.9824 -44.7397 -54.7098 200.221 PRESSAVG: 9492000 -11.3499 -26.3369 -12.2352 -26.3369 4.87767 7.82926 -12.2352 7.82927 6.34403 GPRESSAVG: 9492000 -11.4343 -25.8263 -12.0472 -26.3841 4.86227 7.85989 -12.1866 7.59974 6.42728 TIMING: 9492000 CPU: 24691.6, 0.00257795/step Wall: 24691.6, 0.00257795/step, 0.363778 hours remaining, 211.625000 MB of memory in use. ENERGY: 9492000 595.7056 1758.1742 1742.0910 106.6241 -212631.6190 18330.6551 0.0000 0.0000 34310.8934 -155787.4757 297.5619 -190098.3691 -155691.6869 298.7556 19.9211 53.7774 562042.0783 -0.0427 -0.0483 LDB: ============= START OF LOAD BALANCING ============== 24695.6 LDB: ============== END OF LOAD BALANCING =============== 24695.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24695.6 LDB: ============= START OF LOAD BALANCING ============== 24695.9 LDB: Largest compute 5842 load 0.026146 is 21.9% of average load 0.119157 LDB: Average compute 0.001350 is 1.1% of average load 0.119157 LDB: TIME 24695.9 LOAD: AVG 0.119157 MAX 0.166329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.098 MB LDB: TIME 24695.9 LOAD: AVG 0.119157 MAX 0.166329 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.098 MB LDB: TIME 24695.9 LOAD: AVG 0.119157 MAX 0.166329 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.098 MB LDB: ============== END OF LOAD BALANCING =============== 24695.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24695.9 PRESSURE: 9493000 279.939 43.5932 -92.0343 43.5931 9.25845 173.593 -92.0336 173.592 234.855 GPRESSURE: 9493000 332.023 2.80263 -97.3058 114.263 31.8443 189.239 -60.2686 225.011 257.844 PRESSAVG: 9493000 2.68967 -20.9641 -34.5075 -20.9641 -0.540095 3.0332 -34.5075 3.03323 0.436896 GPRESSAVG: 9493000 2.61918 -21.4177 -34.3774 -20.6896 -0.333533 3.44438 -34.7777 3.21482 0.461681 TIMING: 9493000 CPU: 24694.2, 0.00258935/step Wall: 24694.2, 0.00258935/step, 0.364667 hours remaining, 213.667969 MB of memory in use. ENERGY: 9493000 605.2661 1782.4834 1726.1572 98.3740 -212952.4012 18615.3545 0.0000 0.0000 34788.1217 -155336.6442 301.7006 -190124.7659 -155244.3155 298.8859 174.6840 207.2371 560685.7448 0.8622 0.9158 PRESSURE: 9494000 -19.5057 153.082 126.197 153.082 -66.791 -107.674 126.197 -107.675 -28.5971 GPRESSURE: 9494000 6.96763 94.9832 126.948 155.302 4.71191 -24.5216 129.355 -36.0935 -30.137 PRESSAVG: 9494000 17.1029 -3.7725 -44.4117 -3.77248 33.9076 5.41468 -44.4117 5.41465 -29.9524 GPRESSAVG: 9494000 17.1178 -3.71469 -44.3977 -3.73814 34.0673 5.53371 -44.6509 5.61476 -30.0041 TIMING: 9494000 CPU: 24696.8, 0.00258335/step Wall: 24696.8, 0.00258335/step, 0.363104 hours remaining, 213.667969 MB of memory in use. ENERGY: 9494000 563.6564 1817.1716 1723.6271 114.2132 -211852.9863 18029.3176 0.0000 0.0000 34565.1210 -155039.8793 299.7667 -189605.0003 -154939.4479 300.0932 -38.2979 -6.1525 562193.6463 7.0194 7.0603 PRESSURE: 9495000 -64.7378 -67.1614 -18.5601 -67.161 86.8504 101.462 -18.559 101.462 -197.946 GPRESSURE: 9495000 -29.5167 -140.477 23.0708 -86.1263 133.32 147.429 64.8753 3.53567 -180.821 PRESSAVG: 9495000 -13.1869 -13.4234 25.0368 -13.4234 41.0966 -16.7265 25.0368 -16.7265 -19.254 GPRESSAVG: 9495000 -13.1526 -13.6062 24.6929 -13.628 40.7169 -17.1662 25.3177 -16.5266 -18.8088 TIMING: 9495000 CPU: 24699.4, 0.00259805/step Wall: 24699.4, 0.00259805/step, 0.364448 hours remaining, 213.667969 MB of memory in use. ENERGY: 9495000 624.1827 1779.6715 1729.2134 95.3285 -211861.6821 18069.4166 0.0000 0.0000 34504.5631 -155059.3063 299.2415 -189563.8694 -154965.7728 300.5063 -58.6110 -25.6727 562588.1706 2.8852 2.9185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9495000 WRITING COORDINATES TO DCD FILE MD.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 -90.3174 -18.3892 151.677 -18.3893 -100.871 93.1086 151.677 93.109 -3.81493 GPRESSURE: 9496000 -4.33587 -20.0304 71.6966 -15.0082 -72.0511 123.355 117.167 155.027 -36.4747 PRESSAVG: 9496000 14.8965 26.1741 3.48744 26.1741 -12.6116 25.0428 3.48746 25.0427 -6.3746 GPRESSAVG: 9496000 14.7609 26.347 3.36155 25.9436 -12.4988 25.1991 3.6435 25.2039 -6.6795 TIMING: 9496000 CPU: 24702, 0.00262236/step Wall: 24702, 0.00262236/step, 0.36713 hours remaining, 213.667969 MB of memory in use. ENERGY: 9496000 607.2516 1790.4728 1733.3495 96.1328 -211571.2893 17993.0598 0.0000 0.0000 34312.6161 -155038.4069 297.5768 -189351.0230 -154944.4192 299.9737 -65.0012 -37.6205 562384.7099 -1.3632 -1.4725 LDB: ============= START OF LOAD BALANCING ============== 24706 LDB: ============== END OF LOAD BALANCING =============== 24706 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24706 LDB: ============= START OF LOAD BALANCING ============== 24706.3 LDB: Largest compute 5841 load 0.025247 is 21.2% of average load 0.119222 LDB: Average compute 0.001345 is 1.1% of average load 0.119222 LDB: TIME 24706.3 LOAD: AVG 0.119222 MAX 0.166252 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.922 MB LDB: TIME 24706.3 LOAD: AVG 0.119222 MAX 0.166252 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.922 MB LDB: TIME 24706.3 LOAD: AVG 0.119222 MAX 0.166252 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.922 MB LDB: ============== END OF LOAD BALANCING =============== 24706.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24706.3 PRESSURE: 9497000 211.998 41.6675 15.5056 41.6687 -112.21 74.484 15.5066 74.4849 -41.1408 GPRESSURE: 9497000 216.04 110.582 58.1732 67.0347 -83.3821 102.049 32.4434 -23.1272 30.3799 PRESSAVG: 9497000 7.20296 8.23401 25.4427 8.23402 -12.9602 17.2486 25.4427 17.2486 -16.7407 GPRESSAVG: 9497000 7.23275 8.50882 25.2348 8.53134 -13.2604 17.3523 25.8918 17.0947 -16.7913 TIMING: 9497000 CPU: 24704.6, 0.00259665/step Wall: 24704.6, 0.00259665/step, 0.36281 hours remaining, 209.867188 MB of memory in use. ENERGY: 9497000 593.7155 1775.1203 1711.3838 94.3835 -211999.5067 18324.2082 0.0000 0.0000 34373.1663 -155127.5291 298.1019 -189500.6953 -155030.2697 299.6680 19.5492 54.3459 562282.2440 -7.4993 -7.6063 PRESSURE: 9498000 23.7689 -11.009 -182.955 -11.009 -110.397 -0.0809291 -182.954 -0.0816199 58.9386 GPRESSURE: 9498000 62.5481 -91.1336 -155.606 28.9254 -121.664 3.29621 -133.32 -50.486 130.463 PRESSAVG: 9498000 -6.08778 0.109617 12.0959 0.109597 13.0409 16.6326 12.0959 16.6326 12.2623 GPRESSAVG: 9498000 -6.07304 -0.00162144 12.4696 -0.0596986 13.0546 16.515 11.7196 16.6592 12.2607 TIMING: 9498000 CPU: 24707.2, 0.00259028/step Wall: 24707.2, 0.00259028/step, 0.3612 hours remaining, 210.070312 MB of memory in use. ENERGY: 9498000 609.3036 1741.6598 1741.3486 109.8439 -212432.9255 18413.7292 0.0000 0.0000 34403.6419 -155413.3984 298.3662 -189817.0404 -155315.4518 299.4413 -9.2298 23.7823 562320.2727 6.4051 6.4141 PRESSURE: 9499000 115.895 -36.3714 -90.1573 -36.3721 56.5284 -11.198 -90.1581 -11.1987 210.805 GPRESSURE: 9499000 233.735 -5.96131 -80.9662 -66.3166 10.0231 14.9637 -80.5265 65.6193 231.315 PRESSAVG: 9499000 26.6914 3.86605 -9.40068 3.86603 -37.2623 -1.24495 -9.40067 -1.24497 28.3429 GPRESSAVG: 9499000 26.5894 3.50704 -9.12839 4.01233 -37.3002 -1.46184 -9.58368 -0.743141 28.3587 TIMING: 9499000 CPU: 24709.8, 0.00258315/step Wall: 24709.8, 0.00258315/step, 0.359488 hours remaining, 210.070312 MB of memory in use. ENERGY: 9499000 597.6414 1788.9713 1742.8982 111.9522 -212642.6142 18575.5939 0.0000 0.0000 34407.3785 -155418.1787 298.3986 -189825.5572 -155324.2778 299.3327 127.7426 158.3577 561777.9416 5.9240 5.8826 PRESSURE: 9500000 -29.8769 2.50637 -6.69341 2.50627 -168.048 246.394 -6.69227 246.395 -109.85 GPRESSURE: 9500000 31.6142 -54.1357 4.29081 95.3633 -81.0173 189.437 90.7327 209.072 -145.131 PRESSAVG: 9500000 -26.6368 8.4679 23.0829 8.46791 41.9127 -29.8151 23.083 -29.8151 1.85685 GPRESSAVG: 9500000 -26.5699 8.74032 22.7002 8.66697 41.8179 -29.5646 23.4049 -30.0296 2.19014 TIMING: 9500000 CPU: 24712.3, 0.00257251/step Wall: 24712.3, 0.00257251/step, 0.357293 hours remaining, 210.070312 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: 9500000 603.3540 1729.1956 1726.2781 112.7189 -212496.6415 18209.9221 0.0000 0.0000 34349.4848 -155765.6879 297.8965 -190115.1727 -155672.5124 298.5435 -102.5918 -64.8447 561772.1061 5.7109 5.8127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500000 WRITING COORDINATES TO DCD FILE MD.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 ============== 24716.4 LDB: ============== END OF LOAD BALANCING =============== 24716.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24716.4 LDB: ============= START OF LOAD BALANCING ============== 24716.6 LDB: Largest compute 5842 load 0.026219 is 22.0% of average load 0.119201 LDB: Average compute 0.001346 is 1.1% of average load 0.119201 LDB: TIME 24716.6 LOAD: AVG 0.119201 MAX 0.168452 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 24716.7 LOAD: AVG 0.119201 MAX 0.168452 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 24716.7 LOAD: AVG 0.119201 MAX 0.168452 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 24716.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 24716.7 Info: useSync: 0 useProxySync: 0 PRESSURE: 9501000 -89.5057 6.56307 51.6246 6.56352 -73.3515 141.703 51.6238 141.703 136.027 GPRESSURE: 9501000 -74.0936 -35.6972 80.6679 53.2856 -29.7616 91.307 41.891 177.463 174.472 PRESSAVG: 9501000 -5.09981 6.52397 6.3489 6.524 8.94434 0.513228 6.34891 0.513249 1.30346 GPRESSAVG: 9501000 -4.96969 6.20555 6.19984 6.54487 9.26145 0.646609 6.0199 0.607295 1.01832 TIMING: 9501000 CPU: 24714.9, 0.00260983/step Wall: 24714.9, 0.00260983/step, 0.361751 hours remaining, 214.128906 MB of memory in use. ENERGY: 9501000 609.5445 1837.0373 1705.8998 110.6247 -212628.3526 18424.2462 0.0000 0.0000 34227.2153 -155713.7848 296.8362 -189941.0000 -155616.8957 298.2112 -8.9434 23.5388 562731.2894 1.7160 1.7700 PRESSURE: 9502000 68.2163 20.2963 77.9301 20.2957 5.37808 -11.9926 77.9292 -11.9939 2.33916 GPRESSURE: 9502000 98.0158 40.9176 31.9603 117.433 18.4793 -18.6599 96.7266 -24.3268 60.805 PRESSAVG: 9502000 -0.16812 -8.68103 20.411 -8.68108 12.5588 9.38551 20.411 9.38556 -16.8285 GPRESSAVG: 9502000 -0.153294 -9.05592 20.8895 -8.71277 12.2496 8.70824 20.3054 9.38654 -16.7479 TIMING: 9502000 CPU: 24717.5, 0.00257433/step Wall: 24717.5, 0.00257433/step, 0.356116 hours remaining, 214.136719 MB of memory in use. ENERGY: 9502000 605.3506 1791.0058 1729.6630 104.8082 -212363.9159 18320.5476 0.0000 0.0000 34460.1821 -155352.3586 298.8566 -189812.5407 -155261.3466 298.5560 25.3112 59.1000 561536.0088 -1.4793 -1.5505 PRESSURE: 9503000 69.8753 -135.441 -42.41 -135.44 177.787 -17.7101 -42.4103 -17.7098 95.8933 GPRESSURE: 9503000 101.332 -111.321 -39.8965 -63.0229 191.049 -13.7177 -197.07 -39.678 158.033 PRESSAVG: 9503000 10.9024 22.5844 12.7275 22.5844 13.6132 7.81679 12.7275 7.81688 -18.461 GPRESSAVG: 9503000 11.2007 22.8216 12.6081 23.2068 13.5945 8.39298 12.9574 7.80063 -18.3157 TIMING: 9503000 CPU: 24720.1, 0.00258191/step Wall: 24720.1, 0.00258191/step, 0.356447 hours remaining, 214.136719 MB of memory in use. ENERGY: 9503000 591.0841 1800.5106 1755.2885 105.3997 -212072.8022 18181.1382 0.0000 0.0000 34616.9561 -155022.4250 300.2162 -189639.3811 -154924.6335 299.4353 114.5185 150.1377 560807.0747 2.0182 2.1599 PRESSURE: 9504000 -10.4915 -42.3219 -54.5934 -42.3213 6.7123 228.667 -54.5939 228.667 -252.062 GPRESSURE: 9504000 23.4251 -66.3076 7.41229 -45.7484 50.1662 228.963 -88.5054 147.638 -225.392 PRESSAVG: 9504000 -28.9546 19.3373 -28.2969 19.3374 13.3704 25.0534 -28.2968 25.0534 28.8768 GPRESSAVG: 9504000 -29.1107 19.1662 -27.9875 18.5785 13.7705 24.5329 -28.4932 24.8454 28.7655 TIMING: 9504000 CPU: 24722.7, 0.00258156/step Wall: 24722.7, 0.00258156/step, 0.355681 hours remaining, 214.136719 MB of memory in use. ENERGY: 9504000 611.1266 1765.4460 1742.2492 105.2726 -212063.8543 18165.8267 0.0000 0.0000 34574.5853 -155099.3481 299.8487 -189673.9333 -155012.1976 300.6441 -85.2804 -50.6002 562822.2468 4.4308 4.4751 LDB: ============= START OF LOAD BALANCING ============== 24726.7 LDB: ============== END OF LOAD BALANCING =============== 24726.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24726.7 LDB: ============= START OF LOAD BALANCING ============== 24727 LDB: Largest compute 5842 load 0.025330 is 21.2% of average load 0.119215 LDB: Average compute 0.001340 is 1.1% of average load 0.119215 LDB: TIME 24727 LOAD: AVG 0.119215 MAX 0.171886 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.488 MB LDB: TIME 24727 LOAD: AVG 0.119215 MAX 0.171886 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.488 MB LDB: TIME 24727 LOAD: AVG 0.119215 MAX 0.171886 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.488 MB LDB: ============== END OF LOAD BALANCING =============== 24727 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 PRESSURE: 9505000 218.419 -44.3574 104.643 -44.3571 324.301 20.8783 104.644 20.8777 88.1981 GPRESSURE: 9505000 252.478 34.176 140.646 -53.4354 373.987 27.4559 81.2459 -19.3165 96.9443 PRESSAVG: 9505000 -11.3106 -30.4041 17.9377 -30.4041 -22.2841 -8.359 17.9377 -8.35902 11.1929 GPRESSAVG: 9505000 -11.2051 -30.2188 17.9467 -30.3076 -22.4224 -7.52691 17.8793 -8.5206 11.1699 TIMING: 9505000 CPU: 24725.3, 0.00259789/step Wall: 24725.3, 0.00259789/step, 0.357209 hours remaining, 213.867188 MB of memory in use. ENERGY: 9505000 601.3902 1775.4402 1734.4362 103.3058 -212670.0739 18572.8221 0.0000 0.0000 34391.2834 -155491.3961 298.2590 -189882.6794 -155410.7882 298.8660 210.3060 241.1365 561266.3521 -7.4672 -7.4859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9505000 WRITING COORDINATES TO DCD FILE MD.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: 9506000 -354.631 -4.19362 -41.188 -4.19389 145.606 71.5945 -41.1884 71.5954 3.5051 GPRESSURE: 9506000 -310.007 -34.9747 -72.035 -75.2451 198.004 4.16194 -108.145 108.444 12.6868 PRESSAVG: 9506000 1.22342 -18.5907 -20.2407 -18.5908 76.0354 15.7805 -20.2407 15.7805 -79.0194 GPRESSAVG: 9506000 1.04216 -18.9797 -20.2651 -18.1222 75.9189 15.3725 -20.4558 15.8475 -78.9472 TIMING: 9506000 CPU: 24729.3, 0.00399912/step Wall: 24729.3, 0.00399912/step, 0.548768 hours remaining, 214.066406 MB of memory in use. ENERGY: 9506000 619.3410 1830.9156 1696.9286 106.4272 -212138.8869 18204.8829 0.0000 0.0000 34643.5676 -155036.8240 300.4470 -189680.3916 -154954.4134 299.7490 -68.5064 -33.1053 560669.6900 -0.5869 -0.6620 PRESSURE: 9507000 5.60104 -81.91 49.5351 -81.9092 158.706 58.5745 49.5353 58.5751 146.878 GPRESSURE: 9507000 49.6282 -25.4342 49.4036 -123.82 135.392 37.1945 -7.34725 33.9795 227.324 PRESSAVG: 9507000 -32.0476 -26.2191 -45.1161 -26.2191 47.7268 -14.7629 -45.1161 -14.7629 12.0796 GPRESSAVG: 9507000 -31.7042 -26.2651 -45.1411 -26.5848 47.5734 -15.5007 -45.0951 -14.4822 12.0374 TIMING: 9507000 CPU: 24731.9, 0.00258384/step Wall: 24731.9, 0.00258384/step, 0.353842 hours remaining, 214.066406 MB of memory in use. ENERGY: 9507000 631.4521 1800.5864 1733.7297 101.0883 -212718.3085 18479.8675 0.0000 0.0000 34612.8128 -155358.7717 300.1803 -189971.5845 -155266.2818 299.9759 103.7283 137.4483 560221.9569 9.2529 9.3022 PRESSURE: 9508000 -200.847 70.1011 49.7901 70.1016 -127.152 -140.223 49.7896 -140.222 100.698 GPRESSURE: 9508000 -204.418 146.821 13.8092 1.15853 -87.441 -64.1789 19.3814 -133.496 183.361 PRESSAVG: 9508000 -14.0649 -1.74542 15.1368 -1.74543 1.75345 -8.55908 15.1369 -8.55904 9.11653 GPRESSAVG: 9508000 -14.2786 -2.18679 14.7121 -1.69061 1.94661 -7.99036 15.4965 -8.54359 9.14645 TIMING: 9508000 CPU: 24734.4, 0.00258224/step Wall: 24734.4, 0.00258224/step, 0.352906 hours remaining, 214.066406 MB of memory in use. ENERGY: 9508000 594.9775 1852.3772 1722.2622 91.7758 -212219.0304 18028.8066 0.0000 0.0000 34563.2590 -155365.5721 299.7505 -189928.8311 -155268.2317 299.3882 -75.7669 -36.1660 561496.5876 -1.0650 -1.0618 LDB: ============= START OF LOAD BALANCING ============== 24738.5 LDB: ============== END OF LOAD BALANCING =============== 24738.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24738.5 LDB: ============= START OF LOAD BALANCING ============== 24738.7 LDB: Largest compute 5842 load 0.025146 is 21.1% of average load 0.119183 LDB: Average compute 0.001346 is 1.1% of average load 0.119183 LDB: TIME 24738.7 LOAD: AVG 0.119183 MAX 0.170767 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.07 MB LDB: TIME 24738.7 LOAD: AVG 0.119183 MAX 0.170767 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 24738.7 LOAD: AVG 0.119183 MAX 0.170767 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: ============== END OF LOAD BALANCING =============== 24738.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24738.7 PRESSURE: 9509000 -53.1997 69.7359 -57.2794 69.7364 -164.489 17.286 -57.2808 17.2846 -53.2376 GPRESSURE: 9509000 -52.8341 76.4755 -61.0823 10.8481 -142.535 52.1044 -57.6886 65.7351 10.5098 PRESSAVG: 9509000 2.45408 4.33883 -4.00744 4.33886 -3.48204 -1.67328 -4.00744 -1.67326 7.85593 GPRESSAVG: 9509000 2.38147 4.8437 -4.10507 4.30855 -3.36992 -1.55099 -3.88762 -1.77565 7.63301 TIMING: 9509000 CPU: 24737, 0.00258724/step Wall: 24737, 0.00258724/step, 0.352871 hours remaining, 211.296875 MB of memory in use. ENERGY: 9509000 590.9774 1791.8983 1721.2241 103.6328 -212009.5645 18157.3980 0.0000 0.0000 34660.0338 -154984.4001 300.5898 -189644.4339 -154892.9306 299.5480 -90.3088 -61.6197 562270.0802 2.2760 2.2149 PRESSURE: 9510000 -341.752 66.9093 47.3692 66.9087 -269.093 34.3391 47.3682 34.3386 -72.543 GPRESSURE: 9510000 -275.535 22.1636 -59.2199 41.3952 -280.27 143.214 70.6428 51.9618 -26.4704 PRESSAVG: 9510000 -6.64171 5.35264 23.2545 5.35262 -2.27531 -21.6505 23.2545 -21.6505 4.39828 GPRESSAVG: 9510000 -6.53624 5.02229 23.6387 4.84168 -2.3996 -21.7004 22.8465 -21.8911 4.37487 TIMING: 9510000 CPU: 24739.6, 0.00258119/step Wall: 24739.6, 0.00258119/step, 0.351329 hours remaining, 211.296875 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: 9510000 606.8898 1825.7459 1733.0113 98.6719 -212054.6131 17965.0563 0.0000 0.0000 34754.8984 -155070.3396 301.4125 -189825.2380 -154977.5287 300.5171 -227.7959 -194.0919 563451.4318 -1.5062 -1.5203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9510000 WRITING COORDINATES TO DCD FILE MD.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 -220.828 63.8947 -42.3644 63.8956 -66.5239 -48.2015 -42.3637 -48.2003 -223.603 GPRESSURE: 9511000 -193.316 68.6983 -84.7696 -18.734 -54.6869 -75.412 -69.9236 -92.2013 -158.682 PRESSAVG: 9511000 -44.1779 -8.56499 17.6188 -8.56502 69.5719 14.1677 17.6188 14.1677 -34.1011 GPRESSAVG: 9511000 -44.2298 -8.87077 17.8762 -8.06223 69.2122 14.0686 18.1954 14.2421 -33.9405 TIMING: 9511000 CPU: 24742.2, 0.00261692/step Wall: 24742.2, 0.00261692/step, 0.355465 hours remaining, 211.296875 MB of memory in use. ENERGY: 9511000 586.2975 1737.2812 1745.2250 95.2836 -212048.0095 18060.5704 0.0000 0.0000 34571.7095 -155251.6422 299.8238 -189823.3517 -155154.4146 299.6647 -170.3182 -135.5616 564828.2108 -2.9024 -2.9861 PRESSURE: 9512000 -15.9613 -6.21008 -167.928 -6.21082 -161.777 -150.747 -167.928 -150.747 -368.737 GPRESSURE: 9512000 12.4172 -46.3111 -158.039 37.22 -183.112 -195.423 -160.05 -211.61 -283.488 PRESSAVG: 9512000 23.3885 -14.3244 -14.9901 -14.3244 -6.01147 -31.8278 -14.9901 -31.8278 -20.3363 GPRESSAVG: 9512000 23.4469 -13.684 -15.3749 -14.4894 -6.05927 -31.6759 -15.271 -31.9956 -20.2114 TIMING: 9512000 CPU: 24744.8, 0.00257386/step Wall: 24744.8, 0.00257386/step, 0.348901 hours remaining, 211.296875 MB of memory in use. ENERGY: 9512000 576.3334 1784.3899 1701.4859 108.3155 -212157.8626 17782.7240 0.0000 0.0000 34553.1880 -155651.4258 299.6632 -190204.6138 -155558.3686 298.6337 -182.1584 -151.3942 560089.7458 -0.9864 -0.9412 LDB: ============= START OF LOAD BALANCING ============== 24748.8 LDB: ============== END OF LOAD BALANCING =============== 24748.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24748.8 LDB: ============= START OF LOAD BALANCING ============== 24749.1 LDB: Largest compute 5843 load 0.024503 is 20.6% of average load 0.119219 LDB: Average compute 0.001345 is 1.1% of average load 0.119219 LDB: TIME 24749.1 LOAD: AVG 0.119219 MAX 0.171504 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 24749.1 LOAD: AVG 0.119219 MAX 0.171504 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 24749.1 LOAD: AVG 0.119219 MAX 0.171504 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24749.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24749.1 PRESSURE: 9513000 -214.983 120.284 -18.5446 120.283 -130.43 -59.0799 -18.5441 -59.0794 -40.2369 GPRESSURE: 9513000 -195.687 129.427 -102.821 38.36 -84.2985 -3.38897 -28.9459 11.821 -3.52504 PRESSAVG: 9513000 -48.0046 -5.97514 2.93963 -5.97514 15.1817 4.16557 2.93959 4.16559 22.2333 GPRESSAVG: 9513000 -48.0625 -6.35114 3.4708 -5.8345 15.3958 4.01009 2.9059 4.62216 22.1556 TIMING: 9513000 CPU: 24747.4, 0.00260369/step Wall: 24747.4, 0.00260369/step, 0.352222 hours remaining, 212.386719 MB of memory in use. ENERGY: 9513000 589.4936 1750.5258 1705.9149 103.5805 -212339.5659 18038.0995 0.0000 0.0000 34563.8089 -155588.1426 299.7553 -190151.9515 -155485.7948 298.3492 -128.5502 -94.5036 562450.5528 -3.5299 -3.5037 PRESSURE: 9514000 -216.938 -181.984 71.7668 -181.983 -245.29 -43.432 71.7675 -43.4332 -271.319 GPRESSURE: 9514000 -168.925 -44.2023 8.93076 -198.101 -225.125 44.6561 66.1811 -70.0477 -244.209 PRESSAVG: 9514000 -9.57212 -7.46141 -15.9092 -7.46142 10.5512 -21.5591 -15.9092 -21.5591 -8.4828 GPRESSAVG: 9514000 -9.83673 -7.26121 -16.0006 -7.80594 10.5436 -21.705 -16.1119 -22.0953 -8.45635 TIMING: 9514000 CPU: 24750, 0.00258899/step Wall: 24750, 0.00258899/step, 0.349514 hours remaining, 212.386719 MB of memory in use. ENERGY: 9514000 604.3799 1788.6601 1728.3481 104.1980 -212253.3012 18012.9751 0.0000 0.0000 34478.1416 -155536.5985 299.0123 -190014.7400 -155442.7270 298.2763 -244.5158 -212.7531 563142.0761 -2.5013 -2.5832 PRESSURE: 9515000 -102.649 140.104 -106.723 140.104 -239.324 49.6645 -106.722 49.6653 12.9926 GPRESSURE: 9515000 -121.005 -16.1988 -100.385 242.851 -112.241 93.4444 -111.879 -6.23919 -4.10777 PRESSAVG: 9515000 6.66496 1.79361 -24.7756 1.79363 -21.4275 -13.6645 -24.7756 -13.6645 28.2189 GPRESSAVG: 9515000 6.88147 1.45674 -24.5774 2.2211 -21.1746 -13.2614 -24.6296 -13.7712 27.9284 TIMING: 9515000 CPU: 24752.6, 0.00259267/step Wall: 24752.6, 0.00259267/step, 0.349291 hours remaining, 212.386719 MB of memory in use. ENERGY: 9515000 621.0374 1744.5982 1731.3584 105.0036 -212245.7866 18050.6812 0.0000 0.0000 34641.8228 -155351.2849 300.4319 -189993.1078 -155257.4732 298.9043 -109.6599 -79.1179 562394.7896 4.4855 4.5451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9515000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9515000 WRITING COORDINATES TO RESTART FILE AT STEP 9515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9516000 413.325 121.118 -24.724 121.119 11.5218 106.351 -24.7247 106.353 257.231 GPRESSURE: 9516000 449.757 104.026 -10.9522 154.658 71.046 142.653 50.5849 99.5973 253.738 PRESSAVG: 9516000 17.6456 9.12448 -1.28031 9.12447 0.840359 -1.89606 -1.28031 -1.89614 -11.7955 GPRESSAVG: 9516000 17.584 9.52 -1.44896 8.84256 0.92407 -2.25136 -1.23679 -1.12163 -11.7495 TIMING: 9516000 CPU: 24755.2, 0.0026114/step Wall: 24755.2, 0.0026114/step, 0.351089 hours remaining, 212.445312 MB of memory in use. ENERGY: 9516000 600.5846 1781.4247 1718.8184 99.4048 -212845.5739 18634.9103 0.0000 0.0000 34596.8832 -155413.5478 300.0421 -190010.4310 -155322.2324 298.9394 227.3594 258.1805 560530.4335 2.2301 2.2529 LDB: ============= START OF LOAD BALANCING ============== 24759.2 LDB: ============== END OF LOAD BALANCING =============== 24759.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24759.2 LDB: ============= START OF LOAD BALANCING ============== 24759.5 LDB: Largest compute 5843 load 0.025064 is 21.0% of average load 0.119189 LDB: Average compute 0.001345 is 1.1% of average load 0.119189 LDB: TIME 24759.5 LOAD: AVG 0.119189 MAX 0.16896 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.449 MB LDB: TIME 24759.5 LOAD: AVG 0.119189 MAX 0.16896 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: TIME 24759.5 LOAD: AVG 0.119189 MAX 0.16896 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24759.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24759.5 PRESSURE: 9517000 -184.115 -24.9402 -55.6253 -24.9405 -259.089 -95.9723 -55.6248 -95.9721 -130.23 GPRESSURE: 9517000 -161.248 -104.539 -44.5852 3.23454 -228.118 21.454 -84.7002 -105.548 -97.3695 PRESSAVG: 9517000 -5.93705 29.5371 -14.6042 29.5372 7.32584 -11.7023 -14.6042 -11.7023 5.52633 GPRESSAVG: 9517000 -6.02126 29.2664 -14.7203 29.864 6.90567 -11.1081 -14.8759 -12.1082 5.75597 TIMING: 9517000 CPU: 24757.8, 0.00261002/step Wall: 24757.8, 0.00261002/step, 0.350178 hours remaining, 212.058594 MB of memory in use. ENERGY: 9517000 595.9040 1812.7887 1716.4667 101.6401 -211876.1662 17842.6162 0.0000 0.0000 34313.7993 -155492.9512 297.5871 -189806.7505 -155398.1282 298.8678 -191.1448 -162.2453 562029.3334 2.3050 2.2135 PRESSURE: 9518000 -252.351 -102.423 124.447 -102.424 -198.19 -15.4073 124.447 -15.4073 -105.438 GPRESSURE: 9518000 -209.833 -94.9867 74.0588 -156.401 -187.805 -56.7296 117.531 -57.2215 -58.4162 PRESSAVG: 9518000 4.95598 -47.6722 0.811208 -47.6723 -29.3277 -28.1953 0.811233 -28.1953 18.2712 GPRESSAVG: 9518000 5.37187 -47.2665 0.910096 -47.9284 -29.2547 -28.7952 1.10357 -28.486 17.9732 TIMING: 9518000 CPU: 24760.4, 0.00259574/step Wall: 24760.4, 0.00259574/step, 0.347541 hours remaining, 212.316406 MB of memory in use. ENERGY: 9518000 598.7228 1824.4573 1713.9772 114.9656 -212134.3714 18074.0542 0.0000 0.0000 34565.2957 -155242.8985 299.7682 -189808.1942 -155145.4585 298.6189 -185.3261 -152.0178 563402.9214 -2.0335 -1.9699 PRESSURE: 9519000 -237.926 96.0639 42.9603 96.0634 -223.397 53.0073 42.958 53.0084 39.7306 GPRESSURE: 9519000 -210.09 104.005 47.3268 121.684 -138.946 92.35 81.7693 -19.9093 24.9909 PRESSAVG: 9519000 9.2926 -18.8614 -17.6947 -18.8614 8.97612 14.7137 -17.6948 14.7137 -7.77186 GPRESSAVG: 9519000 9.03795 -19.1566 -17.6008 -19.1255 8.9428 14.558 -17.9702 14.8562 -7.68925 TIMING: 9519000 CPU: 24763, 0.00258399/step Wall: 24763, 0.00258399/step, 0.345249 hours remaining, 212.316406 MB of memory in use. ENERGY: 9519000 608.4681 1790.4193 1748.1112 108.7343 -212150.0833 18094.1265 0.0000 0.0000 34710.9763 -155089.2476 301.0316 -189800.2239 -154995.8932 299.8432 -140.5308 -108.0151 562005.9349 3.4990 3.4305 PRESSURE: 9520000 -84.5728 -107.979 -56.4339 -107.979 -138.815 96.7444 -56.4343 96.7446 75.5624 GPRESSURE: 9520000 -22.057 -89.3408 -12.1673 -84.4453 -128.036 106.54 -67.8066 64.3793 93.579 PRESSAVG: 9520000 6.91534 -8.52398 -3.58098 -8.52398 -2.16385 -1.94115 -3.58102 -1.94114 3.70409 GPRESSAVG: 9520000 6.88183 -8.26535 -3.67454 -8.58746 -2.01786 -1.68209 -3.53882 -2.29606 3.90684 TIMING: 9520000 CPU: 24765.6, 0.00258884/step Wall: 24765.6, 0.00258884/step, 0.345179 hours remaining, 212.316406 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: 9520000 581.0134 1785.0851 1731.8511 95.2437 -211943.1402 18048.3786 0.0000 0.0000 34575.9220 -155125.6464 299.8603 -189701.5683 -155033.9589 300.3216 -49.2752 -18.8379 561499.6323 2.8185 2.9236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9520000 WRITING COORDINATES TO DCD FILE MD.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 ============== 24769.7 LDB: ============== END OF LOAD BALANCING =============== 24769.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24769.7 LDB: ============= START OF LOAD BALANCING ============== 24770 LDB: Largest compute 5842 load 0.021853 is 18.3% of average load 0.119189 LDB: Average compute 0.001335 is 1.1% of average load 0.119189 LDB: TIME 24770 LOAD: AVG 0.119189 MAX 0.169176 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.379 MB LDB: TIME 24770 LOAD: AVG 0.119189 MAX 0.169176 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.379 MB LDB: TIME 24770 LOAD: AVG 0.119189 MAX 0.169176 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24770 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24770 PRESSURE: 9521000 153.632 -156.378 -3.04798 -156.377 190.552 1.04703 -3.04843 1.0462 117.171 GPRESSURE: 9521000 207.758 -124.766 53.032 -171.071 172.662 -63.4526 -34.2592 43.6042 186.714 PRESSAVG: 9521000 -0.264149 11.4604 -36.8163 11.4604 1.04147 7.62097 -36.8163 7.62099 1.34828 GPRESSAVG: 9521000 -0.0469934 11.8221 -36.4632 12.0584 1.00974 7.52291 -36.3726 7.84643 1.29127 TIMING: 9521000 CPU: 24768.2, 0.00267069/step Wall: 24768.2, 0.00267069/step, 0.355351 hours remaining, 212.828125 MB of memory in use. ENERGY: 9521000 577.8889 1778.7841 1726.1117 118.8968 -212437.8269 18493.6679 0.0000 0.0000 34615.0570 -155127.4204 300.1997 -189742.4775 -155035.2339 299.6222 153.7849 189.0446 560521.7513 0.7085 0.7513 PRESSURE: 9522000 155.071 26.8614 65.3016 26.8611 30.1286 98.8104 65.302 98.8085 157.44 GPRESSURE: 9522000 173.855 77.0635 123.943 -12.7615 51.0803 77.9424 63.9106 160.664 209.92 PRESSAVG: 9522000 -0.615996 15.9426 3.11783 15.9426 1.36681 15.7345 3.1178 15.7345 -0.966334 GPRESSAVG: 9522000 -0.887403 15.6964 3.02988 15.576 1.49025 15.8801 2.73384 15.3981 -0.942905 TIMING: 9522000 CPU: 24770.8, 0.00258389/step Wall: 24770.8, 0.00258389/step, 0.343083 hours remaining, 212.828125 MB of memory in use. ENERGY: 9522000 623.1054 1693.6020 1740.9270 97.6470 -212330.1287 18523.5583 0.0000 0.0000 34528.9205 -155122.3685 299.4527 -189651.2890 -155024.9700 300.0123 114.2134 144.9518 563293.1787 -0.0718 -0.1134 PRESSURE: 9523000 -134.936 -83.2488 48.5563 -83.2483 40.7407 50.6387 48.5548 50.639 -128.117 GPRESSURE: 9523000 -108.309 -33.2958 27.9848 -96.6729 48.8081 62.666 -17.8263 66.1299 -66.238 PRESSAVG: 9523000 3.33294 1.71906 12.4988 1.71905 8.10628 5.81252 12.4988 5.81254 -12.8319 GPRESSAVG: 9523000 3.25728 1.93654 12.4565 1.6445 8.25026 5.4089 12.1116 6.22394 -12.7337 TIMING: 9523000 CPU: 24773.4, 0.00258565/step Wall: 24773.4, 0.00258565/step, 0.342599 hours remaining, 212.828125 MB of memory in use. ENERGY: 9523000 607.0750 1824.2826 1715.2123 94.0865 -212472.6573 18321.2462 0.0000 0.0000 34529.4955 -155381.2593 299.4577 -189910.7547 -155297.9370 299.2637 -74.1041 -41.9129 562995.3124 -0.4642 -0.4087 PRESSURE: 9524000 -105.538 -6.49723 40.1692 -6.49733 -116.698 179.534 40.1688 179.532 117.003 GPRESSURE: 9524000 -90.2628 -7.95424 7.39487 -133.011 -24.2801 207.771 74.2552 116.585 102.908 PRESSAVG: 9524000 4.60903 18.8328 -10.8047 18.8328 5.39558 12.5549 -10.8047 12.5549 1.35102 GPRESSAVG: 9524000 4.50784 18.8922 -10.5365 19.1998 5.82184 12.632 -10.5825 12.0936 1.32544 TIMING: 9524000 CPU: 24776, 0.00258006/step Wall: 24776, 0.00258006/step, 0.341141 hours remaining, 212.828125 MB of memory in use. ENERGY: 9524000 566.4526 1702.7427 1722.6837 112.2479 -212231.8361 18194.2830 0.0000 0.0000 34335.3062 -155598.1199 297.7736 -189933.4261 -155513.0068 298.7758 -35.0778 -3.8782 562178.9611 3.7852 3.8850 LDB: ============= START OF LOAD BALANCING ============== 24780 LDB: ============== END OF LOAD BALANCING =============== 24780 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24780 LDB: ============= START OF LOAD BALANCING ============== 24780.3 LDB: Largest compute 5842 load 0.023989 is 20.1% of average load 0.119233 LDB: Average compute 0.001339 is 1.1% of average load 0.119233 LDB: TIME 24780.3 LOAD: AVG 0.119233 MAX 0.170076 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 24780.3 LOAD: AVG 0.119233 MAX 0.170076 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.062 MB LDB: TIME 24780.3 LOAD: AVG 0.119233 MAX 0.170076 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.062 MB LDB: ============== END OF LOAD BALANCING =============== 24780.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24780.3 PRESSURE: 9525000 -235.799 23.1815 -73.6013 23.1805 -23.5906 -111.644 -73.6019 -111.645 -219.356 GPRESSURE: 9525000 -195.164 67.5861 -141.118 -35.2193 -8.85338 -78.3759 -32.6713 -150.642 -178.44 PRESSAVG: 9525000 -2.77578 -16.2504 -20.6951 -16.2504 -8.70446 18.5351 -20.6951 18.535 7.00222 GPRESSAVG: 9525000 -2.47147 -16.4286 -20.7895 -16.1663 -8.95243 18.6422 -20.2363 18.5961 7.12963 TIMING: 9525000 CPU: 24778.6, 0.00259296/step Wall: 24778.6, 0.00259296/step, 0.342126 hours remaining, 213.347656 MB of memory in use. ENERGY: 9525000 628.0065 1712.3932 1723.7231 104.3501 -211960.3412 17958.4391 0.0000 0.0000 34629.9045 -155203.5247 300.3285 -189833.4292 -155109.6202 298.9105 -159.5819 -127.4857 560850.9001 -1.4927 -1.4314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9525000 WRITING COORDINATES TO DCD FILE MD.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 118.769 20.4681 -17.0056 20.4676 -118.822 -27.3867 -17.0062 -27.387 147.527 GPRESSURE: 9526000 184.501 92.7933 -99.5775 -26.7739 -94.1649 -42.51 -43.5401 -32.6849 157.838 PRESSAVG: 9526000 6.799 33.2347 -29.299 33.2348 1.77874 14.8337 -29.299 14.8337 -4.57112 GPRESSAVG: 9526000 7.05677 32.8151 -30.106 33.638 1.73631 14.3307 -29.2117 15.3987 -4.77666 TIMING: 9526000 CPU: 24781.2, 0.00261629/step Wall: 24781.2, 0.00261629/step, 0.344478 hours remaining, 213.550781 MB of memory in use. ENERGY: 9526000 580.7543 1736.5118 1712.4495 101.9769 -212356.1221 18275.0404 0.0000 0.0000 34392.3625 -155557.0267 298.2684 -189949.3892 -155465.4081 299.3279 49.1576 82.7248 560574.3856 1.3355 1.3388 PRESSURE: 9527000 194.103 163.795 101.735 163.795 148.87 9.76642 101.734 9.76638 255.066 GPRESSURE: 9527000 230.275 120.571 122.957 147.397 242.488 -0.980984 47.4176 55.5714 224.06 PRESSAVG: 9527000 10.2861 22.9454 28.9512 22.9454 30.1334 13.8063 28.9512 13.8063 -18.6291 GPRESSAVG: 9527000 10.168 23.3749 29.796 22.7476 30.1969 14.2697 28.6304 13.7304 -18.3379 TIMING: 9527000 CPU: 24783.8, 0.00258685/step Wall: 24783.8, 0.00258685/step, 0.339884 hours remaining, 213.550781 MB of memory in use. ENERGY: 9527000 564.5698 1793.5508 1712.5151 103.5056 -212957.4450 18671.2165 0.0000 0.0000 34430.8006 -155681.2866 298.6018 -190112.0872 -155595.9363 298.4931 199.3460 232.2745 560782.5485 7.2635 7.3423 PRESSURE: 9528000 265.535 -3.48342 170.889 -3.48404 -202.972 56.8098 170.89 56.8081 -185.932 GPRESSURE: 9528000 241.271 8.09175 140.046 31.0308 -154.847 95.7493 173.386 9.13453 -110.084 PRESSAVG: 9528000 -8.24285 -3.8577 -9.30233 -3.85767 -18.8499 5.08043 -9.30236 5.08047 28.881 GPRESSAVG: 9528000 -8.40708 -3.67 -9.09629 -4.36075 -18.7804 5.04864 -9.62532 5.10789 28.7702 TIMING: 9528000 CPU: 24786.4, 0.00258445/step Wall: 24786.4, 0.00258445/step, 0.33885 hours remaining, 213.550781 MB of memory in use. ENERGY: 9528000 638.1526 1794.7151 1720.5334 110.9187 -212425.9183 18281.9256 0.0000 0.0000 34299.4112 -155580.2618 297.4623 -189879.6729 -155485.6474 298.4346 -41.1228 -7.8866 562733.2001 0.5961 0.5276 LDB: ============= START OF LOAD BALANCING ============== 24790.4 LDB: ============== END OF LOAD BALANCING =============== 24790.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24790.4 LDB: ============= START OF LOAD BALANCING ============== 24790.7 LDB: Largest compute 5843 load 0.023542 is 19.8% of average load 0.119112 LDB: Average compute 0.001345 is 1.1% of average load 0.119112 LDB: TIME 24790.7 LOAD: AVG 0.119112 MAX 0.169488 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.648 MB LDB: TIME 24790.7 LOAD: AVG 0.119112 MAX 0.169488 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: TIME 24790.7 LOAD: AVG 0.119112 MAX 0.169488 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: ============== END OF LOAD BALANCING =============== 24790.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24790.7 PRESSURE: 9529000 -116.395 86.3239 77.6731 86.3228 -29.9719 16.8811 77.6739 16.8813 -162.812 GPRESSURE: 9529000 -71.873 104.421 137.643 122.554 -87.5238 -35.2205 106.31 28.859 -53.9584 PRESSAVG: 9529000 -1.9846 15.5393 23.7182 15.5393 -7.41958 7.25661 23.7182 7.25657 15.7228 GPRESSAVG: 9529000 -1.90379 15.1878 23.6914 15.6961 -7.58907 6.95885 23.9994 7.10629 15.6936 TIMING: 9529000 CPU: 24789, 0.00260261/step Wall: 24789, 0.00260261/step, 0.340508 hours remaining, 210.585938 MB of memory in use. ENERGY: 9529000 627.9333 1788.8926 1707.3298 96.7811 -212328.1762 18178.4666 0.0000 0.0000 34498.7854 -155429.9874 299.1914 -189928.7728 -155333.3587 299.2185 -103.0596 -71.1184 563319.2161 2.1062 2.0669 PRESSURE: 9530000 -23.977 73.1447 9.0056 73.1442 -81.6341 75.9913 9.00573 75.9914 -29.826 GPRESSURE: 9530000 -8.79258 101.629 0.802366 55.8857 2.84282 34.3044 18.8893 73.8774 -27.7726 PRESSAVG: 9530000 -22.3754 2.53937 -13.9113 2.53938 15.0447 -0.678169 -13.9113 -0.678133 15.79 GPRESSAVG: 9530000 -22.6951 2.42329 -14.1643 2.71775 15.3823 -0.386733 -13.9944 -0.624987 16.1679 TIMING: 9530000 CPU: 24791.6, 0.00259312/step Wall: 24791.6, 0.00259312/step, 0.338547 hours remaining, 210.789062 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: 9530000 576.7141 1769.9472 1718.2082 107.0610 -212496.1656 18278.1165 0.0000 0.0000 34721.4360 -155324.6824 301.1223 -190046.1185 -155227.0276 299.2084 -45.1457 -11.2408 561924.9192 2.8198 2.9517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9530000 WRITING COORDINATES TO DCD FILE MD.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 188.363 65.4801 -171.62 65.4791 -94.9071 60.4963 -171.619 60.4961 17.7646 GPRESSURE: 9531000 189.73 45.1449 -159.844 29.4496 -108.51 164.978 -178.627 -42.7605 131.638 PRESSAVG: 9531000 33.0156 10.2899 32.3548 10.2899 -14.4448 -2.99858 32.3548 -2.99853 -26.4202 GPRESSAVG: 9531000 33.1557 10.4446 32.1999 10.2712 -14.2157 -3.12075 32.199 -2.79866 -26.6545 TIMING: 9531000 CPU: 24794.2, 0.00261859/step Wall: 24794.2, 0.00261859/step, 0.341144 hours remaining, 210.789062 MB of memory in use. ENERGY: 9531000 584.9993 1780.6515 1727.4138 102.9156 -212102.4771 18139.6588 0.0000 0.0000 34500.0791 -155266.7591 299.2026 -189766.8381 -155173.3673 299.2331 37.0736 70.9527 562216.9071 -2.6165 -2.5715 PRESSURE: 9532000 -472.593 82.306 72.2883 82.305 -288.756 130.887 72.2881 130.887 -172.703 GPRESSURE: 9532000 -403.718 -6.17115 57.6056 61.9642 -289.964 125.776 65.3537 181.683 -136.698 PRESSAVG: 9532000 12.2228 -13.9056 -0.0738119 -13.9056 -7.54447 -16.4976 -0.0738057 -16.4976 -4.89419 GPRESSAVG: 9532000 12.3052 -13.9088 0.266867 -13.8591 -7.53863 -15.8007 -0.28291 -16.8665 -5.02902 TIMING: 9532000 CPU: 24796.8, 0.00258889/step Wall: 24796.8, 0.00258889/step, 0.336556 hours remaining, 210.789062 MB of memory in use. ENERGY: 9532000 643.9145 1797.1275 1714.3819 110.1312 -212076.6618 17894.9767 0.0000 0.0000 34507.6953 -155408.4347 299.2686 -189916.1300 -155319.0655 299.1231 -311.3508 -276.7931 563135.1561 -0.0720 -0.0875 LDB: ============= START OF LOAD BALANCING ============== 24800.8 LDB: ============== END OF LOAD BALANCING =============== 24800.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24800.8 LDB: ============= START OF LOAD BALANCING ============== 24801.1 LDB: Largest compute 5843 load 0.024970 is 21.0% of average load 0.119185 LDB: Average compute 0.001347 is 1.1% of average load 0.119185 LDB: TIME 24801.1 LOAD: AVG 0.119185 MAX 0.168851 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.848 MB LDB: TIME 24801.1 LOAD: AVG 0.119185 MAX 0.168851 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.852 MB LDB: TIME 24801.1 LOAD: AVG 0.119185 MAX 0.168851 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.852 MB LDB: ============== END OF LOAD BALANCING =============== 24801.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24801.1 PRESSURE: 9533000 85.0653 26.4779 -39.1559 26.4778 28.2184 32.2375 -39.1553 32.2373 -252.337 GPRESSURE: 9533000 117.433 33.5028 1.0757 14.9208 98.9499 34.5507 -72.0349 81.8049 -260.106 PRESSAVG: 9533000 22.7921 1.11103 9.21816 1.11106 3.12965 17.8329 9.21814 17.8329 -12.2839 GPRESSAVG: 9533000 22.7314 0.915072 9.00339 1.32384 3.07528 17.8616 9.151 17.8783 -12.3963 TIMING: 9533000 CPU: 24799.4, 0.00260838/step Wall: 24799.4, 0.00260838/step, 0.338365 hours remaining, 212.066406 MB of memory in use. ENERGY: 9533000 583.6079 1828.4115 1691.9047 92.2287 -212288.2586 18413.1709 0.0000 0.0000 34420.5307 -155258.4041 298.5127 -189678.9348 -155165.9918 299.3794 -46.3512 -14.5744 562602.4615 4.5460 4.4701 PRESSURE: 9534000 523.9 24.8605 81.019 24.8608 229.694 58.3661 81.02 58.3667 -153.043 GPRESSURE: 9534000 578.001 -31.5483 85.5656 79.6352 206.236 52.7987 80.0537 65.3829 -92.2707 PRESSAVG: 9534000 20.754 -9.13515 -11.9162 -9.13511 4.37657 14.1766 -11.9162 14.1766 -13.7888 GPRESSAVG: 9534000 20.706 -9.48449 -11.8834 -9.03609 4.36188 14.1251 -12.2483 13.9323 -13.6541 TIMING: 9534000 CPU: 24802, 0.00259039/step Wall: 24802, 0.00259039/step, 0.335312 hours remaining, 212.265625 MB of memory in use. ENERGY: 9534000 565.8311 1767.9588 1711.7153 104.6332 -212990.3920 18747.9991 0.0000 0.0000 34394.3004 -155697.9542 298.2852 -190092.2545 -155612.6072 299.0056 200.1835 230.6554 560397.3384 3.7806 3.8046 PRESSURE: 9535000 -140.292 -130.355 -55.918 -130.356 81.7671 -3.08448 -55.9169 -3.08314 130.836 GPRESSURE: 9535000 -125.939 -101.501 -134.583 -92.4561 134.37 91.1523 0.510543 -46.6824 163.054 PRESSAVG: 9535000 -12.1398 -10.788 -11.9177 -10.788 -17.9914 10.8496 -11.9177 10.8495 35.1193 GPRESSAVG: 9535000 -11.5488 -10.2343 -12.2406 -11.2613 -17.906 10.4949 -11.6989 11.1274 34.8264 TIMING: 9535000 CPU: 24804.6, 0.00259463/step Wall: 24804.6, 0.00259463/step, 0.33514 hours remaining, 212.265625 MB of memory in use. ENERGY: 9535000 621.2354 1762.7383 1713.1579 97.9832 -212567.9927 18435.6544 0.0000 0.0000 34491.2432 -155445.9802 299.1259 -189937.2234 -155350.5124 298.7244 24.1035 57.1619 562175.6537 1.6627 1.7905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9535000 WRITING COORDINATES TO DCD FILE MD.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 217.098 -87.8762 -41.6464 -87.8757 -38.8984 -169.159 -41.6449 -169.159 62.0395 GPRESSURE: 9536000 281.923 -150.601 -50.6114 -34.7581 -25.3818 -141.275 -13.4783 -137.916 67.7193 PRESSAVG: 9536000 -1.59876 -15.165 -24.8493 -15.165 -0.525655 21.9218 -24.8494 21.9219 1.63774 GPRESSAVG: 9536000 -1.89097 -15.2278 -24.8902 -15.1165 -0.549456 22.3097 -24.5966 21.9546 1.99607 TIMING: 9536000 CPU: 24807.4, 0.00287077/step Wall: 24807.4, 0.00287077/step, 0.37001 hours remaining, 212.265625 MB of memory in use. ENERGY: 9536000 617.7417 1756.6698 1735.0870 113.5156 -212366.6386 18422.9268 0.0000 0.0000 34365.3392 -155355.3586 298.0340 -189720.6977 -155260.5235 298.7706 80.0796 108.0867 562671.9865 -0.1622 -0.1481 LDB: ============= START OF LOAD BALANCING ============== 24811.5 LDB: ============== END OF LOAD BALANCING =============== 24811.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24811.5 LDB: ============= START OF LOAD BALANCING ============== 24811.7 LDB: Largest compute 5842 load 0.025255 is 21.2% of average load 0.119243 LDB: Average compute 0.001346 is 1.1% of average load 0.119243 LDB: TIME 24811.7 LOAD: AVG 0.119243 MAX 0.167771 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.098 MB LDB: TIME 24811.7 LOAD: AVG 0.119243 MAX 0.167771 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.098 MB LDB: TIME 24811.7 LOAD: AVG 0.119243 MAX 0.167771 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.098 MB LDB: ============== END OF LOAD BALANCING =============== 24811.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24811.8 PRESSURE: 9537000 -204.654 -126.258 -11.7109 -126.257 -589.397 35.7523 -11.7102 35.7515 -215.385 GPRESSURE: 9537000 -156.67 -149.337 -48.3192 -88.404 -545.719 95.4066 -17.9322 -109.06 -215.27 PRESSAVG: 9537000 18.6032 24.9694 -12.318 24.9693 -33.1908 -14.2104 -12.318 -14.2104 26.231 GPRESSAVG: 9537000 18.6635 25.1569 -12.3602 25.0081 -33.0271 -14.1042 -12.5404 -14.4568 26.0766 TIMING: 9537000 CPU: 24810, 0.00260541/step Wall: 24810, 0.00260541/step, 0.335084 hours remaining, 212.375000 MB of memory in use. ENERGY: 9537000 621.4498 1845.9014 1727.0475 101.5822 -211646.6812 17677.1622 0.0000 0.0000 34187.2578 -155486.2803 296.4896 -189673.5382 -155399.0556 299.1002 -336.4790 -305.8860 562138.3102 3.8811 3.9044 PRESSURE: 9538000 20.1943 85.1097 28.9589 85.1088 15.6574 87.0947 28.9595 87.0961 -145.711 GPRESSURE: 9538000 91.3688 117.896 129.177 79.0953 -1.78796 21.8807 29.0691 190.056 -105.372 PRESSAVG: 9538000 27.8578 19.6486 -16.336 19.6486 -16.6112 1.16889 -16.336 1.16888 -7.47111 GPRESSAVG: 9538000 27.8352 19.4461 -15.8956 19.6491 -16.5506 1.06065 -16.9349 1.44195 -7.20008 TIMING: 9538000 CPU: 24812.6, 0.00258472/step Wall: 24812.6, 0.00258472/step, 0.331706 hours remaining, 212.578125 MB of memory in use. ENERGY: 9538000 562.0594 1790.2543 1733.3066 116.0889 -212014.5000 18083.2033 0.0000 0.0000 34264.6941 -155464.8933 297.1612 -189729.5874 -155365.7760 298.5822 -36.6198 -5.2637 562685.1004 1.2585 1.3615 PRESSURE: 9539000 -78.2478 -180.276 -142.822 -180.275 97.9015 -66.2451 -142.824 -66.2465 211.958 GPRESSURE: 9539000 -30.9205 -173.485 -216.086 -229.455 94.4919 50.864 -154.196 -64.1013 280.593 PRESSAVG: 9539000 -20.454 -21.0815 -10.123 -21.0815 -8.46449 -18.8436 -10.123 -18.8436 8.50675 GPRESSAVG: 9539000 -20.4464 -21.1601 -10.7179 -21.7233 -8.36918 -19.0221 -9.29221 -18.6856 8.47053 TIMING: 9539000 CPU: 24815.2, 0.00258066/step Wall: 24815.2, 0.00258066/step, 0.330468 hours remaining, 212.578125 MB of memory in use. ENERGY: 9539000 603.4248 1779.8440 1723.1855 111.1718 -212729.8501 18370.3784 0.0000 0.0000 34638.9322 -155502.9136 300.4068 -190141.8458 -155405.1442 299.8924 77.2040 114.7214 561683.1489 -6.8039 -6.7817 WRITING VELOCITIES TO RESTART FILE AT STEP 9540000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9540000 WRITING COORDINATES TO RESTART FILE AT STEP 9540000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9540000 -41.7121 -232.886 -77.7959 -232.886 -258.768 -36.7563 -77.795 -36.7562 111.992 GPRESSURE: 9540000 39.5098 -208.836 -19.944 -184.853 -216.092 31.9756 -141.955 -53.0013 87.9693 PRESSAVG: 9540000 16.168 -20.5299 35.0877 -20.5299 -19.9503 -22.6754 35.0878 -22.6754 22.106 GPRESSAVG: 9540000 16.1818 -20.6198 35.814 -19.8518 -20.246 -22.7231 34.3097 -22.9555 22.0511 TIMING: 9540000 CPU: 24817.8, 0.00261523/step Wall: 24817.8, 0.00261523/step, 0.334169 hours remaining, 212.703125 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: 9540000 577.4473 1820.6990 1719.0582 98.8173 -212075.5529 18117.3244 0.0000 0.0000 34505.1257 -155237.0810 299.2463 -189742.2067 -155143.6964 299.2330 -62.8292 -29.5377 562362.2124 6.1079 5.9956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9540000 LDB: ============= START OF LOAD BALANCING ============== 24821.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24821.9 LDB: =============== DONE WITH MIGRATION ================ 24821.9 LDB: ============= START OF LOAD BALANCING ============== 24822.1 LDB: Largest compute 5843 load 0.022602 is 19.0% of average load 0.119146 LDB: Average compute 0.001338 is 1.1% of average load 0.119146 LDB: TIME 24822.1 LOAD: AVG 0.119146 MAX 0.170738 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 24822.1 LOAD: AVG 0.119146 MAX 0.170738 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: TIME 24822.1 LOAD: AVG 0.119146 MAX 0.170738 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24822.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24822.1 PRESSURE: 9541000 52.6856 -41.9557 -42.1494 -41.9562 58.5852 106.488 -42.1489 106.489 31.8707 GPRESSURE: 9541000 79.6531 -36.4975 -100.751 -24.1762 86.6973 135.452 12.5493 133.15 65.8062 PRESSAVG: 9541000 -7.91302 -10.289 -18.3905 -10.2891 19.4259 11.0313 -18.3905 11.0313 1.61973 GPRESSAVG: 9541000 -7.74489 -10.2571 -18.6567 -10.7709 19.2675 11.1084 -18.1376 10.8865 1.36509 TIMING: 9541000 CPU: 24820.4, 0.00260768/step Wall: 24820.4, 0.00260768/step, 0.332479 hours remaining, 211.152344 MB of memory in use. ENERGY: 9541000 581.1623 1806.2851 1730.6071 113.3102 -212425.2014 18252.7919 0.0000 0.0000 34635.1462 -155305.8985 300.3739 -189941.0448 -155209.4339 299.5673 47.7139 77.3855 559554.9710 4.3775 4.2959 PRESSURE: 9542000 -66.6907 -100.41 0.73485 -100.411 45.0116 -23.9572 0.735025 -23.9586 122.115 GPRESSURE: 9542000 -52.6747 -100.879 53.5872 -69.4964 121.183 -10.7895 76.3409 -30.9378 135.214 PRESSAVG: 9542000 6.11323 -23.3888 -10.9762 -23.3888 -0.924377 -8.5928 -10.9762 -8.59276 -11.8376 GPRESSAVG: 9542000 6.00331 -23.8509 -11.0986 -23.2673 -0.62545 -8.45918 -10.8775 -8.38986 -11.9005 TIMING: 9542000 CPU: 24823, 0.00258652/step Wall: 24823, 0.00258652/step, 0.329062 hours remaining, 211.351562 MB of memory in use. ENERGY: 9542000 575.2027 1799.5296 1720.7385 106.9710 -211761.2336 18136.8038 0.0000 0.0000 34547.0976 -154874.8904 299.6103 -189421.9880 -154779.0618 299.3018 33.4786 67.9076 562961.1001 -2.2162 -2.1742 PRESSURE: 9543000 50.5024 225.422 333.648 225.421 -38.4388 44.4973 333.648 44.4967 -51.1055 GPRESSURE: 9543000 100.864 285.334 314.882 147.037 24.2929 78.2824 316.578 40.7035 -61.4719 PRESSAVG: 9543000 13.5102 -11.6349 19.7682 -11.6349 -16.8537 14.398 19.7682 14.398 9.58033 GPRESSAVG: 9543000 13.4352 -11.6128 20.0215 -11.8458 -17.0403 14.446 19.9355 14.3961 9.71631 TIMING: 9543000 CPU: 24825.6, 0.00257005/step Wall: 24825.6, 0.00257005/step, 0.326254 hours remaining, 211.351562 MB of memory in use. ENERGY: 9543000 609.9122 1777.9499 1724.2442 113.2897 -211843.3037 18068.5315 0.0000 0.0000 34609.2960 -154940.0803 300.1498 -189549.3763 -154844.6498 300.4747 -13.0140 21.2283 561238.3881 2.0790 2.0370 PRESSURE: 9544000 -57.1162 -57.319 -201.554 -57.3199 33.5007 54.761 -201.553 54.762 -87.34 GPRESSURE: 9544000 -24.3879 -24.9745 -195.196 -58.0799 22.0475 91.0671 -234.752 -67.5866 -5.37035 PRESSAVG: 9544000 -9.67772 10.9047 4.85003 10.9048 18.96 13.422 4.85001 13.422 -5.78923 GPRESSAVG: 9544000 -9.61118 10.6602 4.59199 11.0206 18.929 12.9913 4.90745 13.3616 -5.86854 TIMING: 9544000 CPU: 24828.2, 0.00258401/step Wall: 24828.2, 0.002584/step, 0.327307 hours remaining, 211.351562 MB of memory in use. ENERGY: 9544000 634.6747 1773.5142 1724.8752 101.3178 -211830.1024 18142.5317 0.0000 0.0000 34709.7662 -154743.4227 301.0211 -189453.1889 -154646.3946 300.8211 -36.9852 -2.5702 561983.7420 1.1644 1.1498 LDB: ============= START OF LOAD BALANCING ============== 24832.2 LDB: ============== END OF LOAD BALANCING =============== 24832.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24832.2 LDB: ============= START OF LOAD BALANCING ============== 24832.5 LDB: Largest compute 5842 load 0.021994 is 18.4% of average load 0.119270 LDB: Average compute 0.001332 is 1.1% of average load 0.119270 LDB: TIME 24832.5 LOAD: AVG 0.11927 MAX 0.172471 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.727 MB LDB: TIME 24832.5 LOAD: AVG 0.11927 MAX 0.172471 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: TIME 24832.5 LOAD: AVG 0.11927 MAX 0.172471 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.93 MB LDB: ============== END OF LOAD BALANCING =============== 24832.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24832.5 PRESSURE: 9545000 76.0252 -117.835 -45.1494 -117.836 109.397 46.866 -45.1495 46.8675 315.995 GPRESSURE: 9545000 128.336 37.9431 -37.6925 -175.866 150.437 -13.8868 24.0263 93.1944 330.834 PRESSAVG: 9545000 -39.6644 -8.61915 -13.0134 -8.61917 47.5815 -13.5811 -13.0134 -13.5811 -10.3324 GPRESSAVG: 9545000 -39.5099 -8.30861 -12.7347 -8.78724 47.644 -13.3643 -13.4097 -13.7617 -10.3487 TIMING: 9545000 CPU: 24830.8, 0.00260727/step Wall: 24830.8, 0.00260727/step, 0.32953 hours remaining, 210.183594 MB of memory in use. ENERGY: 9545000 586.6003 1809.1109 1739.6360 95.5801 -212054.4906 18352.6974 0.0000 0.0000 34629.2999 -154841.5659 300.3232 -189470.8658 -154750.5846 300.8281 167.1390 203.2021 562482.2767 -0.8051 -0.7382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9545000 WRITING COORDINATES TO DCD FILE MD.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 -279.052 19.2962 -80.9084 19.2967 -120.724 16.699 -80.9072 16.6991 -148.132 GPRESSURE: 9546000 -217.103 38.4033 -53.4456 0.090623 -132.223 -58.8639 -26.5013 8.98489 -112.406 PRESSAVG: 9546000 -30.5119 0.960871 8.8612 0.960844 21.6048 -3.14191 8.86123 -3.14185 26.6743 GPRESSAVG: 9546000 -30.7286 0.914068 9.27852 1.02942 21.7395 -3.41736 9.07115 -2.94476 26.5074 TIMING: 9546000 CPU: 24834.6, 0.00377121/step Wall: 24834.6, 0.00377121/step, 0.475591 hours remaining, 210.308594 MB of memory in use. ENERGY: 9546000 621.2833 1804.1588 1723.3579 96.0269 -211842.9625 17962.8516 0.0000 0.0000 34446.2204 -155189.0636 298.7355 -189635.2840 -155098.0512 300.3726 -182.6361 -153.9108 562936.8670 5.9224 5.8394 PRESSURE: 9547000 -80.2174 47.878 -92.873 47.8783 138.885 127.744 -92.8726 127.744 141.552 GPRESSURE: 9547000 -26.7792 71.0816 -159.068 -18.9729 131.705 182.251 -59.2582 108.473 190.816 PRESSAVG: 9547000 -0.223638 21.3993 9.76433 21.3993 29.3855 3.08982 9.76435 3.08982 -17.3489 GPRESSAVG: 9547000 -0.504303 21.3495 9.3116 21.606 29.636 3.0045 9.71637 3.27392 -17.2999 TIMING: 9547000 CPU: 24837.1, 0.0025806/step Wall: 24837.1, 0.0025806/step, 0.324725 hours remaining, 210.308594 MB of memory in use. ENERGY: 9547000 600.3762 1818.7041 1709.7895 98.4159 -211902.6659 18198.1885 0.0000 0.0000 34565.1201 -154912.0716 299.7666 -189477.1917 -154816.6649 300.2750 66.7401 98.5805 561485.9720 3.9376 3.9439 PRESSURE: 9548000 24.1017 -48.1411 -17.3515 -48.1401 188.557 145.6 -17.3506 145.599 215.526 GPRESSURE: 9548000 48.9242 -27.8657 -20.9077 -28.2657 196.249 193.212 -21.023 116.261 274.463 PRESSAVG: 9548000 -7.49891 -7.01433 -8.90309 -7.01434 20.4528 6.3887 -8.90312 6.38868 -10.5336 GPRESSAVG: 9548000 -7.52832 -6.97463 -9.13088 -7.18306 20.5206 6.72306 -8.57622 6.43424 -10.3874 TIMING: 9548000 CPU: 24839.7, 0.00258094/step Wall: 24839.7, 0.00258094/step, 0.324051 hours remaining, 210.308594 MB of memory in use. ENERGY: 9548000 619.5742 1851.8360 1720.9313 98.0123 -211846.7494 18223.4829 0.0000 0.0000 34549.0030 -154783.9097 299.6269 -189332.9127 -154691.7558 300.8328 142.7282 173.2121 560497.0270 0.8068 0.8683 LDB: ============= START OF LOAD BALANCING ============== 24843.8 LDB: ============== END OF LOAD BALANCING =============== 24843.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24843.8 LDB: ============= START OF LOAD BALANCING ============== 24844 LDB: Largest compute 5842 load 0.022653 is 19.0% of average load 0.119211 LDB: Average compute 0.001339 is 1.1% of average load 0.119211 LDB: TIME 24844 LOAD: AVG 0.119211 MAX 0.169521 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.496 MB LDB: TIME 24844 LOAD: AVG 0.119211 MAX 0.169521 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.699 MB LDB: TIME 24844 LOAD: AVG 0.119211 MAX 0.169521 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.699 MB LDB: ============== END OF LOAD BALANCING =============== 24844 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24844 PRESSURE: 9549000 174.674 -191.181 14.3708 -191.182 133.154 63.5326 14.3717 63.5334 70.2716 GPRESSURE: 9549000 169.551 -271.083 88.2423 -135.986 169.791 51.2688 51.5762 37.603 141.146 PRESSAVG: 9549000 7.53895 -4.15492 -28.5103 -4.15492 37.1546 26.7163 -28.5103 26.7164 -54.535 GPRESSAVG: 9549000 7.64744 -3.9045 -28.2418 -3.97257 37.0214 26.2797 -28.6843 26.9333 -54.4628 TIMING: 9549000 CPU: 24842.3, 0.00260256/step Wall: 24842.3, 0.00260256/step, 0.326043 hours remaining, 210.183594 MB of memory in use. ENERGY: 9549000 634.5843 1800.9377 1722.9727 97.5570 -212235.6122 18308.7214 0.0000 0.0000 34665.8008 -155005.0384 300.6398 -189670.8392 -154913.1022 300.8290 126.0331 160.1626 561880.5092 -3.2805 -3.2646 PRESSURE: 9550000 -14.7624 -84.8527 -147.925 -84.8525 275.896 97.9395 -147.925 97.9396 -104.531 GPRESSURE: 9550000 81.7947 -54.5559 -257.102 -51.2962 256.924 171.163 -40.7003 65.4168 -94.904 PRESSAVG: 9550000 -25.5426 -2.49095 9.31969 -2.49095 37.4797 -16.6702 9.31971 -16.6701 1.59321 GPRESSAVG: 9550000 -25.586 -2.64838 9.20652 -2.37465 37.5312 -16.3072 9.16412 -16.5651 1.35587 TIMING: 9550000 CPU: 24844.9, 0.00258358/step Wall: 24844.9, 0.00258358/step, 0.322947 hours remaining, 210.386719 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: 9550000 623.3031 1778.4511 1745.8202 96.5012 -212325.4549 18292.8266 0.0000 0.0000 34691.7270 -155096.8257 300.8646 -189788.5528 -155001.9726 300.3670 52.2010 81.2717 560593.8105 4.5101 4.4337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9550000 WRITING COORDINATES TO DCD FILE MD.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 -319.415 71.0598 73.7161 71.0595 -29.0608 -6.89289 73.7164 -6.89357 -246.444 GPRESSURE: 9551000 -273.458 1.53817 92.9781 111.951 -7.00393 25.5346 54.9454 -15.8293 -228.684 PRESSAVG: 9551000 -15.1818 -20.8899 -14.8745 -20.8898 -1.90796 -13.9214 -14.8746 -13.9214 9.57157 GPRESSAVG: 9551000 -15.0062 -21.026 -14.7295 -20.7499 -2.07321 -14.0066 -15.1899 -14.1507 9.76823 TIMING: 9551000 CPU: 24847.7, 0.00275477/step Wall: 24847.7, 0.00275477/step, 0.343581 hours remaining, 210.386719 MB of memory in use. ENERGY: 9551000 598.7991 1767.0071 1731.0477 106.7350 -212198.8073 17882.1182 0.0000 0.0000 34638.9870 -155474.1133 300.4073 -190113.1003 -155382.8513 299.3749 -198.3066 -169.7154 561948.8530 -2.5061 -2.4370 PRESSURE: 9552000 -59.095 -85.6526 235.023 -85.6513 122.76 68.7431 235.021 68.7412 -58.4165 GPRESSURE: 9552000 -41.9822 3.9044 294.021 -135.528 140.017 105.812 232.632 93.3579 -1.48235 PRESSAVG: 9552000 8.20814 -12.9672 19.0564 -12.9672 -23.4992 -11.5066 19.0564 -11.5065 24.2229 GPRESSAVG: 9552000 8.21143 -12.7041 19.395 -13.6926 -23.3288 -11.5188 19.0735 -11.209 24.0172 TIMING: 9552000 CPU: 24850.2, 0.00258889/step Wall: 24850.2, 0.00258889/step, 0.322173 hours remaining, 210.386719 MB of memory in use. ENERGY: 9552000 601.1715 1791.9822 1727.1236 103.3060 -212581.5276 18343.3322 0.0000 0.0000 34573.9276 -155440.6844 299.8430 -190014.6120 -155356.3524 299.0285 1.7495 32.1841 561711.7581 2.9773 2.9666 LDB: ============= START OF LOAD BALANCING ============== 24854.3 LDB: ============== END OF LOAD BALANCING =============== 24854.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24854.3 LDB: ============= START OF LOAD BALANCING ============== 24854.5 LDB: Largest compute 5842 load 0.022305 is 18.7% of average load 0.119252 LDB: Average compute 0.001343 is 1.1% of average load 0.119252 LDB: TIME 24854.5 LOAD: AVG 0.119252 MAX 0.170464 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.758 MB LDB: TIME 24854.5 LOAD: AVG 0.119252 MAX 0.170464 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.773 MB LDB: TIME 24854.5 LOAD: AVG 0.119252 MAX 0.170464 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.773 MB LDB: ============== END OF LOAD BALANCING =============== 24854.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24854.6 PRESSURE: 9553000 94.8587 19.4616 16.4562 19.4608 35.6645 -50.2712 16.4561 -50.272 265.782 GPRESSURE: 9553000 114.187 7.30059 49.2331 16.469 83.6344 -72.0328 82.9665 6.6577 295.8 PRESSAVG: 9553000 -15.7805 -24.3899 32.0373 -24.39 9.47804 1.83758 32.0373 1.83753 -2.65938 GPRESSAVG: 9553000 -15.9059 -24.7914 31.6811 -23.9141 9.62538 1.96442 32.0261 1.59343 -2.51984 TIMING: 9553000 CPU: 24852.8, 0.00259586/step Wall: 24852.8, 0.00259586/step, 0.32232 hours remaining, 210.386719 MB of memory in use. ENERGY: 9553000 617.8645 1734.0527 1727.5636 101.1629 -212593.5999 18488.2373 0.0000 0.0000 34437.0077 -155487.7112 298.6556 -189924.7189 -155393.7314 298.6178 132.1019 164.5406 561981.7093 -2.9873 -2.9334 PRESSURE: 9554000 -156.142 -79.8551 -41.429 -79.8551 240.445 -38.5947 -41.4291 -38.5933 215.18 GPRESSURE: 9554000 -111.885 -146.495 -142.858 -51.0093 233.68 -118.076 8.62236 -15.7362 273.603 PRESSAVG: 9554000 22.0609 -7.57196 10.77 -7.57195 -33.3433 -27.3676 10.77 -27.3675 2.48939 GPRESSAVG: 9554000 21.6563 -7.24314 10.8492 -7.72199 -33.4556 -27.2951 10.7606 -27.2023 2.79775 TIMING: 9554000 CPU: 24855.4, 0.00257693/step Wall: 24855.4, 0.00257693/step, 0.319253 hours remaining, 210.585938 MB of memory in use. ENERGY: 9554000 571.5672 1797.5650 1740.3099 106.0033 -212688.1051 18385.1189 0.0000 0.0000 34573.3799 -155514.1608 299.8383 -190087.5408 -155427.4051 299.4938 99.8278 131.7993 561429.6578 -2.9310 -3.0005 PRESSURE: 9555000 0.233341 24.0363 -143.849 24.0367 -201.995 22.2656 -143.849 22.2659 -14.4294 GPRESSURE: 9555000 4.95335 -53.818 -219.406 -25.1019 -204.347 75.8574 -156.124 -36.722 76.1528 PRESSAVG: 9555000 2.06148 18.895 9.67722 18.8949 -10.8858 -0.556785 9.67724 -0.556768 27.8582 GPRESSAVG: 9555000 2.16701 18.8325 9.58528 18.8991 -10.8998 -0.39024 9.68678 -0.817545 27.7207 TIMING: 9555000 CPU: 24858, 0.00257706/step Wall: 24858, 0.00257706/step, 0.318553 hours remaining, 210.585938 MB of memory in use. ENERGY: 9555000 590.4673 1780.4458 1722.5240 105.5861 -212540.1992 18229.2540 0.0000 0.0000 34716.1311 -155395.7909 301.0763 -190111.9220 -155303.3493 299.3253 -72.0636 -41.0804 562093.3930 6.3446 6.3293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9555000 WRITING COORDINATES TO DCD FILE MD.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 -22.4644 -168.206 -41.0747 -168.206 55.8016 -98.278 -41.0748 -98.2778 161.915 GPRESSURE: 9556000 75.4203 -162.569 -32.2017 -176.265 55.6271 -138.103 -65.4381 -93.8574 171.084 PRESSAVG: 9556000 32.1567 2.02614 -9.97274 2.02614 -8.05992 1.01928 -9.97275 1.01923 -0.917848 GPRESSAVG: 9556000 32.4321 1.54571 -9.97944 2.16477 -8.09669 0.977591 -10.2337 0.772753 -1.11655 TIMING: 9556000 CPU: 24860.6, 0.00265514/step Wall: 24860.6, 0.00265514/step, 0.327467 hours remaining, 210.585938 MB of memory in use. ENERGY: 9556000 609.5262 1763.3306 1717.0385 100.8284 -212579.9895 18474.0175 0.0000 0.0000 34534.2038 -155381.0445 299.4985 -189915.2483 -155285.8645 299.1786 65.0842 100.7104 561604.5741 7.7263 7.7396 LDB: ============= START OF LOAD BALANCING ============== 24864.7 LDB: ============== END OF LOAD BALANCING =============== 24864.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24864.7 LDB: ============= START OF LOAD BALANCING ============== 24864.9 LDB: Largest compute 5841 load 0.022314 is 18.7% of average load 0.119295 LDB: Average compute 0.001340 is 1.1% of average load 0.119295 LDB: TIME 24865 LOAD: AVG 0.119295 MAX 0.170215 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.648 MB LDB: TIME 24865 LOAD: AVG 0.119295 MAX 0.170215 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: TIME 24865 LOAD: AVG 0.119295 MAX 0.170215 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: ============== END OF LOAD BALANCING =============== 24865 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24865 PRESSURE: 9557000 -196.289 113.439 -42.5515 113.438 30.3815 54.7681 -42.551 54.7688 -132.145 GPRESSURE: 9557000 -177.109 67.3926 -37.5746 145.523 46.4292 136.503 -125.474 168.078 -69.1225 PRESSAVG: 9557000 -37.6463 10.3727 -5.24227 10.3727 21.3889 -9.89032 -5.24227 -9.89031 26.1721 GPRESSAVG: 9557000 -37.9301 10.9469 -5.07146 10.3244 21.5408 -9.96091 -4.93163 -9.27172 26.1994 TIMING: 9557000 CPU: 24863.2, 0.00259455/step Wall: 24863.2, 0.00259455/step, 0.319273 hours remaining, 211.042969 MB of memory in use. ENERGY: 9557000 621.7501 1772.5223 1747.7235 103.1303 -212325.8793 18186.3604 0.0000 0.0000 34649.2613 -155245.1314 300.4964 -189894.3927 -155154.3695 299.4923 -99.3507 -66.6007 562410.8837 3.3049 3.2700 PRESSURE: 9558000 -106.773 -4.68946 9.69011 -4.68903 93.556 82.6798 9.69037 82.6794 325.158 GPRESSURE: 9558000 -93.3534 32.3235 56.7869 -26.8783 156.684 69.9391 47.5757 52.1254 338.808 PRESSAVG: 9558000 -17.0544 -0.0654228 0.524837 -0.0654328 43.51 -0.921153 0.52485 -0.92113 -21.7555 GPRESSAVG: 9558000 -16.6454 -0.248308 0.416528 -0.0970304 43.3986 -0.929871 0.381372 -1.23652 -21.9474 TIMING: 9558000 CPU: 24865.8, 0.00257798/step Wall: 24865.8, 0.00257798/step, 0.316519 hours remaining, 211.042969 MB of memory in use. ENERGY: 9558000 613.8386 1751.7908 1747.5386 112.9671 -212388.2246 18403.5801 0.0000 0.0000 34391.9259 -155366.5835 298.2646 -189758.5094 -155279.0026 299.1391 103.9805 134.0464 563344.3574 1.5667 1.6019 PRESSURE: 9559000 23.695 -81.8306 57.5279 -81.8296 -40.2536 -31.1033 57.5271 -31.1043 -109.858 GPRESSURE: 9559000 23.2521 -80.7676 87.6333 48.5446 -31.3171 16.1378 78.2981 -44.6365 -27.9901 PRESSAVG: 9559000 1.60673 -11.1656 1.70857 -11.1656 9.03225 23.4988 1.70857 23.4987 0.970555 GPRESSAVG: 9559000 1.41406 -10.9359 2.34513 -11.1785 9.3732 23.4034 1.65507 23.4342 1.00913 TIMING: 9559000 CPU: 24868.4, 0.00258735/step Wall: 24868.4, 0.00258735/step, 0.31695 hours remaining, 211.042969 MB of memory in use. ENERGY: 9559000 578.4653 1757.1431 1722.4530 99.4641 -212588.3331 18209.2594 0.0000 0.0000 34511.1874 -155710.3608 299.2989 -190221.5483 -155620.1038 299.0977 -42.1389 -12.0184 560613.6109 3.8698 3.9321 PRESSURE: 9560000 22.1114 -73.2514 -59.1912 -73.2495 -58.1772 -95.7367 -59.1906 -95.7379 74.9021 GPRESSURE: 9560000 57.0436 -10.3969 -87.0976 -57.9691 -8.44086 -22.5358 9.19169 -117.711 88.6752 PRESSAVG: 9560000 -6.53438 19.1396 3.2618 19.1397 13.34 1.30615 3.26182 1.30616 -1.12385 GPRESSAVG: 9560000 -6.25668 19.2169 2.96675 19.0445 13.1381 1.63796 3.44946 1.03106 -0.949169 TIMING: 9560000 CPU: 24871, 0.00258773/step Wall: 24871, 0.00258773/step, 0.316278 hours remaining, 211.042969 MB of memory 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 610.5825 1788.8625 1731.0823 96.1682 -212431.5676 18076.8615 0.0000 0.0000 34387.7531 -155740.2575 298.2284 -190128.0106 -155656.2675 298.1520 12.9454 45.7593 561709.9520 1.8939 1.9774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9560000 WRITING COORDINATES TO DCD FILE MD.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 ============== 24875.1 LDB: ============== END OF LOAD BALANCING =============== 24875.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24875.1 LDB: ============= START OF LOAD BALANCING ============== 24875.3 LDB: Largest compute 5842 load 0.022876 is 19.2% of average load 0.119292 LDB: Average compute 0.001341 is 1.1% of average load 0.119292 LDB: TIME 24875.3 LOAD: AVG 0.119292 MAX 0.166878 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 24875.3 LOAD: AVG 0.119292 MAX 0.166878 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 24875.3 LOAD: AVG 0.119292 MAX 0.166878 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24875.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24875.3 PRESSURE: 9561000 -182.6 -24.7695 146.873 -24.7696 -389.249 -34.909 146.874 -34.9097 -320.991 GPRESSURE: 9561000 -163.805 -23.9208 81.6826 -43.4881 -346.6 -39.3305 133.113 8.87492 -296.535 PRESSAVG: 9561000 -5.02517 -6.87711 17.125 -6.8771 35.2602 17.6935 17.125 17.6934 -23.4983 GPRESSAVG: 9561000 -5.01286 -7.22217 17.1052 -6.40093 35.5883 17.7345 16.8248 17.8354 -23.499 TIMING: 9561000 CPU: 24873.6, 0.00260631/step Wall: 24873.6, 0.00260631/step, 0.317825 hours remaining, 212.437500 MB of memory in use. ENERGY: 9561000 635.6735 1753.6794 1749.0194 83.1566 -212250.7029 18052.5923 0.0000 0.0000 34227.0179 -155749.5639 296.8344 -189976.5817 -155649.5474 297.9169 -297.6134 -268.9798 562252.7521 2.2456 2.3588 PRESSURE: 9562000 61.5092 -18.4678 132.547 -18.4668 -185.224 246.15 132.547 246.15 -275.21 GPRESSURE: 9562000 60.4126 -32.4371 63.0735 83.2111 -141.879 283.741 103.453 262.875 -220.837 PRESSAVG: 9562000 10.305 19.0202 20.2584 19.0203 -1.65527 10.4021 20.2585 10.4021 -2.76486 GPRESSAVG: 9562000 10.228 19.2289 20.2306 18.6673 -1.78114 10.6368 20.4119 10.2113 -2.68116 TIMING: 9562000 CPU: 24876.2, 0.00257606/step Wall: 24876.2, 0.00257606/step, 0.313421 hours remaining, 212.507812 MB of memory in use. ENERGY: 9562000 582.2622 1845.3581 1745.6284 103.3028 -212569.1221 18074.7940 0.0000 0.0000 34368.3987 -155849.3780 298.0606 -190217.7767 -155754.3332 298.1046 -132.9748 -100.7678 562171.1150 1.9616 1.9219 PRESSURE: 9563000 89.1673 -91.3367 139.48 -91.3376 -29.5193 -20.5269 139.479 -20.5274 54.2382 GPRESSURE: 9563000 105.863 -117.051 262.575 -21.1611 -35.9905 -82.0306 140.976 -14.4171 147.491 PRESSAVG: 9563000 -4.28054 -6.3949 23.7626 -6.39492 18.2601 27.314 23.7626 27.3139 -26.2782 GPRESSAVG: 9563000 -4.20923 -6.17035 23.8135 -6.40647 18.2886 26.3444 23.8459 27.6476 -26.1582 TIMING: 9563000 CPU: 24878.8, 0.00258296/step Wall: 24878.8, 0.00258296/step, 0.313543 hours remaining, 212.507812 MB of memory in use. ENERGY: 9563000 600.6736 1770.4973 1714.2854 95.5015 -212725.7850 18517.2378 0.0000 0.0000 34514.4848 -155513.1046 299.3275 -190027.5893 -155418.6181 298.1478 37.9621 72.4546 563074.0348 -4.0995 -4.0263 PRESSURE: 9564000 -85.6433 -30.3808 102.927 -30.3817 -111.181 52.9781 102.927 52.9787 134.404 GPRESSURE: 9564000 -0.22416 33.1305 162.625 -53.7819 -88.6294 20.0096 85.2487 61.2059 129.941 PRESSAVG: 9564000 -20.2744 4.61581 31.5724 4.61583 -0.228304 6.50643 31.5724 6.50643 24.0836 GPRESSAVG: 9564000 -20.37 4.99514 31.2683 4.5192 -0.12228 6.87829 31.5548 6.15426 23.9911 TIMING: 9564000 CPU: 24881.3, 0.00257902/step Wall: 24881.3, 0.00257902/step, 0.312348 hours remaining, 212.507812 MB of memory in use. ENERGY: 9564000 626.5734 1825.6106 1703.1876 104.4217 -212307.2073 18365.7922 0.0000 0.0000 34379.3642 -155302.2575 298.1557 -189681.6217 -155214.9801 298.8527 -20.8066 13.6959 563753.0308 1.1936 1.1663 LDB: ============= START OF LOAD BALANCING ============== 24885.4 LDB: ============== END OF LOAD BALANCING =============== 24885.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24885.4 LDB: ============= START OF LOAD BALANCING ============== 24885.6 LDB: Largest compute 5842 load 0.023149 is 19.4% of average load 0.119250 LDB: Average compute 0.001336 is 1.1% of average load 0.119250 LDB: TIME 24885.6 LOAD: AVG 0.11925 MAX 0.169125 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 24885.6 LOAD: AVG 0.11925 MAX 0.169125 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.457 MB LDB: TIME 24885.6 LOAD: AVG 0.11925 MAX 0.169125 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24885.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24885.6 PRESSURE: 9565000 16.1705 -28.3889 -88.5385 -28.3891 -249.652 165.654 -88.5395 165.653 2.90423 GPRESSURE: 9565000 3.21513 -13.1791 -122.3 -16.1589 -197.152 131.552 -76.83 125.167 51.034 PRESSAVG: 9565000 -31.6999 19.7045 -25.7954 19.7046 15.1497 -12.9297 -25.7954 -12.9296 9.3641 GPRESSAVG: 9565000 -31.9554 19.4349 -25.7604 19.7567 15.0889 -12.3983 -25.8011 -12.7111 9.2302 TIMING: 9565000 CPU: 24883.9, 0.00259017/step Wall: 24883.9, 0.00259017/step, 0.312979 hours remaining, 213.468750 MB of memory in use. ENERGY: 9565000 600.0948 1733.9843 1754.5059 108.7309 -211962.0161 18194.5155 0.0000 0.0000 34284.3174 -155285.8673 297.3314 -189570.1847 -155192.4462 299.0346 -76.8590 -47.6343 562893.5374 -2.3954 -2.5455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9565000 WRITING COORDINATES TO DCD FILE MD.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 33.9309 136.25 42.5711 136.249 -216.449 119.348 42.5694 119.348 -156.453 GPRESSURE: 9566000 71.4398 124.085 45.7459 38.2592 -167.888 113.507 1.23592 104.503 -154.03 PRESSAVG: 9566000 1.70319 -4.48564 -5.37641 -4.48565 -13.7602 -6.17643 -5.37638 -6.1764 30.1301 GPRESSAVG: 9566000 1.94646 -4.64553 -5.51963 -4.29731 -13.8154 -6.3339 -5.25789 -6.20612 29.7722 TIMING: 9566000 CPU: 24886.6, 0.0026228/step Wall: 24886.6, 0.0026228/step, 0.316193 hours remaining, 213.667969 MB of memory in use. ENERGY: 9566000 581.0683 1762.6328 1710.7089 94.9136 -211923.1523 17982.0822 0.0000 0.0000 34551.5676 -155240.1790 299.6491 -189791.7465 -155143.8452 299.3987 -112.9905 -83.4927 563585.2775 6.0244 5.9678 PRESSURE: 9567000 -161.712 202.428 107.424 202.428 -125.747 48.2816 107.424 48.2826 -245.984 GPRESSURE: 9567000 -135.809 204.561 94.3512 250.411 -85.2101 27.3317 155.418 45.1548 -211.3 PRESSAVG: 9567000 24.9471 16.8946 10.0556 16.8946 -40.7855 3.61201 10.0555 3.61199 2.83101 GPRESSAVG: 9567000 25.1629 16.8715 10.3017 17.0013 -40.9006 3.44389 10.051 3.23305 2.80977 TIMING: 9567000 CPU: 24889.1, 0.00257122/step Wall: 24889.1, 0.00257122/step, 0.309261 hours remaining, 213.667969 MB of memory in use. ENERGY: 9567000 599.9210 1848.7959 1735.5516 105.1724 -211966.7450 17838.3181 0.0000 0.0000 34662.4698 -155176.5162 300.6109 -189838.9860 -155082.3836 298.7364 -177.8147 -144.1064 562230.9962 -4.3358 -4.3093 PRESSURE: 9568000 -261.998 -59.4204 -41.139 -59.4197 -341.553 -47.1336 -41.1393 -47.1341 -318.904 GPRESSURE: 9568000 -174.9 -158.128 -65.4686 -87.3564 -326.156 -121.136 11.2486 -87.5857 -318.987 PRESSAVG: 9568000 12.8121 -4.22014 14.0558 -4.22015 -12.3969 10.9845 14.0558 10.9845 16.6348 GPRESSAVG: 9568000 12.4516 -4.06496 14.0656 -4.41971 -12.4694 10.9915 13.9885 11.4758 16.633 TIMING: 9568000 CPU: 24891.7, 0.00258477/step Wall: 24891.7, 0.00258477/step, 0.310172 hours remaining, 213.667969 MB of memory in use. ENERGY: 9568000 617.5409 1789.6701 1728.2182 104.0447 -212191.9463 17988.2105 0.0000 0.0000 34463.2515 -155501.0104 298.8832 -189964.2619 -155405.9493 299.3641 -307.4849 -273.3474 564370.8202 5.6833 5.5384 LDB: ============= START OF LOAD BALANCING ============== 24895.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24895.7 LDB: =============== DONE WITH MIGRATION ================ 24895.8 LDB: ============= START OF LOAD BALANCING ============== 24896 LDB: Largest compute 5842 load 0.023392 is 19.6% of average load 0.119223 LDB: Average compute 0.001335 is 1.1% of average load 0.119223 LDB: TIME 24896 LOAD: AVG 0.119223 MAX 0.168959 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 24896 LOAD: AVG 0.119223 MAX 0.168959 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: TIME 24896 LOAD: AVG 0.119223 MAX 0.168959 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: ============== END OF LOAD BALANCING =============== 24896 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24896 PRESSURE: 9569000 -274.943 -8.87963 -113.236 -8.87949 108.359 -17.7677 -113.235 -17.7687 20.8825 GPRESSURE: 9569000 -230.706 -37.8922 -137.768 -1.58246 102.665 11.6313 -45.2449 0.555281 77.938 PRESSAVG: 9569000 3.56146 -55.4129 -46.0261 -55.4129 19.4073 2.6955 -46.0261 2.69555 -1.67305 GPRESSAVG: 9569000 3.34951 -55.3199 -46.4347 -55.285 19.651 3.01791 -45.8749 2.5112 -1.88722 TIMING: 9569000 CPU: 24894.3, 0.00259372/step Wall: 24894.3, 0.00259372/step, 0.310525 hours remaining, 212.390625 MB of memory in use. ENERGY: 9569000 610.4274 1816.8000 1739.2605 105.2221 -212375.6760 18083.2865 0.0000 0.0000 34523.2109 -155497.4686 299.4032 -190020.6795 -155402.4848 298.8551 -48.5674 -16.7008 560985.2260 7.0986 7.0378 PRESSURE: 9570000 -159.504 -203.384 -4.42008 -203.384 -101.587 69.2025 -4.41957 69.204 77.6899 GPRESSURE: 9570000 -115.634 -175.781 93.2574 -129.717 -51.151 68.7781 -55.5962 126.453 90.7622 PRESSAVG: 9570000 -40.1714 -30.6612 6.37164 -30.6612 -15.215 7.39285 6.37165 7.39287 53.1827 GPRESSAVG: 9570000 -39.778 -30.8571 7.16009 -30.82 -15.7241 7.40193 5.95861 7.31474 53.3733 TIMING: 9570000 CPU: 24896.9, 0.00258921/step Wall: 24896.9, 0.00258921/step, 0.309266 hours remaining, 212.460938 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: 9570000 580.5213 1781.5447 1728.2224 114.9926 -212962.3196 18396.4040 0.0000 0.0000 34362.4540 -155998.1805 298.0090 -190360.6345 -155905.1494 298.5497 -61.1338 -25.3408 561218.2224 -0.7346 -0.7096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9570000 WRITING COORDINATES TO DCD FILE MD.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 267.285 24.9405 109.534 24.9396 15.0476 43.2861 109.534 43.2875 27.4034 GPRESSURE: 9571000 302.186 -19.9202 108.781 56.8497 47.5135 33.2151 170.156 33.6309 53.3401 PRESSAVG: 9571000 -24.8937 9.9014 1.01291 9.90138 22.3202 25.2573 1.01295 25.2573 12.1366 GPRESSAVG: 9571000 -25.2168 9.75935 1.17485 10.1557 22.9871 25.4147 1.27238 25.3392 11.9901 TIMING: 9571000 CPU: 24899.5, 0.00264325/step Wall: 24899.5, 0.00264325/step, 0.314987 hours remaining, 212.585938 MB of memory in use. ENERGY: 9571000 623.1892 1717.9497 1747.0222 98.5171 -212713.7475 18507.0504 0.0000 0.0000 34476.1393 -155543.8797 298.9950 -190020.0190 -155458.1092 298.0247 103.2452 134.3465 560719.8134 3.1877 3.2535 PRESSURE: 9572000 201.093 -58.3187 -22.9543 -58.3173 67.1398 -71.6436 -22.9537 -71.6433 52.6553 GPRESSURE: 9572000 225.712 -51.214 106.962 -39.5565 85.4375 -143.183 -63.3773 -43.4976 106.483 PRESSAVG: 9572000 17.3597 -3.71754 13.7792 -3.71755 -7.1461 33.0382 13.7792 33.0382 -13.3053 GPRESSAVG: 9572000 17.1535 -3.77961 13.631 -3.64144 -7.07875 32.5872 13.5549 33.3589 -13.1896 TIMING: 9572000 CPU: 24902.1, 0.00257474/step Wall: 24902.1, 0.00257474/step, 0.306108 hours remaining, 212.585938 MB of memory in use. ENERGY: 9572000 603.0982 1759.4933 1751.1251 89.9679 -212461.8189 18462.2428 0.0000 0.0000 34662.2900 -155133.6015 300.6094 -189795.8915 -155046.2929 298.8597 106.9626 139.2108 561927.4373 -1.0306 -1.0383 LDB: ============= START OF LOAD BALANCING ============== 24906.1 LDB: ============== END OF LOAD BALANCING =============== 24906.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24906.1 LDB: ============= START OF LOAD BALANCING ============== 24906.4 LDB: Largest compute 5842 load 0.022991 is 19.3% of average load 0.119368 LDB: Average compute 0.001337 is 1.1% of average load 0.119368 LDB: TIME 24906.4 LOAD: AVG 0.119368 MAX 0.169143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.414 MB LDB: TIME 24906.4 LOAD: AVG 0.119368 MAX 0.169143 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.613 MB LDB: TIME 24906.4 LOAD: AVG 0.119368 MAX 0.169143 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24906.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24906.4 PRESSURE: 9573000 170.585 96.2796 -114.059 96.2794 -295.941 -81.4318 -114.06 -81.4326 -101.255 GPRESSURE: 9573000 212.713 95.2639 -174.433 93.4531 -269.267 -71.1729 -125.106 -147.262 -69.2577 PRESSAVG: 9573000 4.83313 17.5717 15.6564 17.5717 10.945 -8.28373 15.6565 -8.28375 -13.8225 GPRESSAVG: 9573000 4.80824 17.5472 15.7313 17.2719 10.7508 -8.19864 15.671 -8.43856 -13.5512 TIMING: 9573000 CPU: 24904.7, 0.0025824/step Wall: 24904.7, 0.0025824/step, 0.306302 hours remaining, 212.640625 MB of memory in use. ENERGY: 9573000 637.6809 1826.7750 1733.1287 103.8111 -212677.6742 18440.5788 0.0000 0.0000 34472.6584 -155463.0414 298.9648 -189935.6997 -155366.7226 299.7205 -75.5367 -41.9372 561726.3750 0.6519 0.6693 PRESSURE: 9574000 324.294 -78.6067 -76.1148 -78.6074 248.618 44.2569 -76.1148 44.256 132.454 GPRESSURE: 9574000 360.425 -24.5754 -59.0235 -89.9359 234.968 8.23646 -80.5345 -16.1521 203.291 PRESSAVG: 9574000 5.55084 10.5931 -3.25868 10.5931 7.72932 -19.3304 -3.25867 -19.3304 6.41483 GPRESSAVG: 9574000 5.64664 11.0741 -2.95433 10.4606 7.74986 -19.4537 -3.49015 -19.8272 6.41016 TIMING: 9574000 CPU: 24907.3, 0.00257803/step Wall: 24907.3, 0.00257803/step, 0.305067 hours remaining, 212.839844 MB of memory in use. ENERGY: 9574000 606.4503 1800.1522 1754.3097 94.1938 -212820.8861 18657.7017 0.0000 0.0000 34335.1747 -155572.9037 297.7724 -189908.0784 -155484.2820 299.2930 235.1220 266.2282 560447.8270 6.5650 6.6022 PRESSURE: 9575000 191.433 128.872 -75.9125 128.872 127.695 48.3084 -75.9121 48.3088 -117.216 GPRESSURE: 9575000 205.814 97.9751 -103.744 161.461 181.218 -20.445 22.7287 126.534 -83.932 PRESSAVG: 9575000 -12.2603 -5.29731 1.35832 -5.29729 -6.48078 -19.8127 1.35836 -19.8127 11.7594 GPRESSAVG: 9575000 -12.0284 -5.61722 1.34724 -5.04859 -6.5224 -19.6776 1.77864 -19.9295 11.7475 TIMING: 9575000 CPU: 24909.9, 0.00258026/step Wall: 24909.9, 0.00258026/step, 0.304614 hours remaining, 212.839844 MB of memory in use. ENERGY: 9575000 624.0556 1727.6364 1748.2888 96.2437 -212837.3783 18576.4306 0.0000 0.0000 34312.8853 -155751.8379 297.5791 -190064.7232 -155659.4466 298.6234 67.3040 101.0335 562778.7857 -2.3272 -2.2678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9575000 WRITING COORDINATES TO DCD FILE MD.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 170.969 41.4898 -69.3918 41.4898 46.5856 -49.2299 -69.3921 -49.2287 -84.161 GPRESSURE: 9576000 185.477 15.1276 -74.4058 26.1486 66.7095 -61.0066 -126.667 -0.458774 -35.4718 PRESSAVG: 9576000 5.67266 0.566099 -16.9468 0.566113 5.2925 9.79733 -16.9467 9.79736 -8.47109 GPRESSAVG: 9576000 5.73031 0.511606 -17.2706 0.407732 5.2856 9.90839 -17.1227 10.0856 -8.69074 TIMING: 9576000 CPU: 24912.4, 0.00258636/step Wall: 24912.4, 0.00258636/step, 0.304616 hours remaining, 212.964844 MB of memory in use. ENERGY: 9576000 599.3228 1837.3775 1736.5923 109.3445 -212730.1024 18368.0943 0.0000 0.0000 34295.3111 -155784.0599 297.4267 -190079.3710 -155686.2301 298.1090 44.4645 72.2382 562224.1815 0.8314 0.7751 LDB: ============= START OF LOAD BALANCING ============== 24916.5 LDB: ============== END OF LOAD BALANCING =============== 24916.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24916.5 LDB: ============= START OF LOAD BALANCING ============== 24916.7 LDB: Largest compute 5842 load 0.022946 is 19.2% of average load 0.119384 LDB: Average compute 0.001339 is 1.1% of average load 0.119384 LDB: TIME 24916.7 LOAD: AVG 0.119384 MAX 0.169822 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 24916.7 LOAD: AVG 0.119384 MAX 0.169822 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 24916.7 LOAD: AVG 0.119384 MAX 0.169822 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24916.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24916.7 PRESSURE: 9577000 59.8159 122.113 -59.0653 122.114 101.689 -38.0204 -59.0659 -38.0198 141.812 GPRESSURE: 9577000 96.4185 120.787 -117.288 75.4475 132.558 -59.4767 -26.3154 -10.5952 178.782 PRESSAVG: 9577000 -21.6228 1.5606 8.59744 1.56059 -18.5479 45.1667 8.59742 45.1667 49.5608 GPRESSAVG: 9577000 -21.4937 2.00671 8.33491 1.693 -18.5684 45.1031 8.6178 44.8584 49.5585 TIMING: 9577000 CPU: 24915, 0.00259706/step Wall: 24915, 0.00259706/step, 0.305155 hours remaining, 210.074219 MB of memory in use. ENERGY: 9577000 598.7012 1764.8882 1748.9434 110.3699 -212757.9800 18646.2305 0.0000 0.0000 34492.4158 -155396.4309 299.1361 -189888.8467 -155298.9367 298.3507 101.1054 135.9193 561790.8943 3.1300 3.1655 PRESSURE: 9578000 42.5897 64.7453 61.0823 64.7458 -12.3425 57.5891 61.0819 57.5872 -171.923 GPRESSURE: 9578000 33.4179 81.7766 40.5998 68.7395 20.4121 -18.7946 -19.9482 126.88 -93.6438 PRESSAVG: 9578000 -19.2156 9.14753 16.0706 9.14759 12.2384 -16.8481 16.0707 -16.8481 32.8023 GPRESSAVG: 9578000 -19.3429 9.37998 16.1547 8.73361 12.3417 -16.9972 15.8896 -16.4465 32.8144 TIMING: 9578000 CPU: 24917.6, 0.00257768/step Wall: 24917.6, 0.00257768/step, 0.302161 hours remaining, 210.074219 MB of memory in use. ENERGY: 9578000 628.3322 1757.4308 1735.7149 107.5988 -212292.3819 18134.3617 0.0000 0.0000 34431.0194 -155497.9241 298.6037 -189928.9436 -155399.5076 299.5100 -47.2253 -13.2713 561126.8293 8.6084 8.6044 PRESSURE: 9579000 221.574 -18.2298 -17.3353 -18.2313 95.3089 -9.38409 -17.3347 -9.38451 126.171 GPRESSURE: 9579000 220.474 -19.8167 -29.1847 44.418 168.466 -22.1544 -101.943 -5.56678 158.396 PRESSAVG: 9579000 38.1078 -15.226 24.4827 -15.226 -26.4651 -16.5748 24.4827 -16.5749 -3.91442 GPRESSAVG: 9579000 37.9471 -15.615 24.8595 -14.9864 -26.0931 -16.4912 24.6621 -16.8649 -3.89741 TIMING: 9579000 CPU: 24920.2, 0.00257646/step Wall: 24920.2, 0.00257646/step, 0.301303 hours remaining, 210.074219 MB of memory in use. ENERGY: 9579000 590.0423 1793.1956 1752.8173 96.0811 -212566.6558 18588.4132 0.0000 0.0000 34553.3997 -155192.7065 299.6650 -189746.1062 -155102.0310 299.4029 147.6847 182.4455 561423.6604 2.5761 2.6522 PRESSURE: 9580000 47.2165 170.18 -40.0903 170.182 -57.4088 178.781 -40.0902 178.781 -122.914 GPRESSURE: 9580000 58.1507 212.771 -98.9901 145.446 26.9117 92.7802 -24.6591 107.865 -112.757 PRESSAVG: 9580000 -48.0133 23.7811 2.39033 23.7811 27.872 -4.85111 2.39038 -4.85113 30.6618 GPRESSAVG: 9580000 -48.0068 24.0196 2.11683 24.0529 27.9376 -4.68375 1.89441 -4.35372 30.4986 TIMING: 9580000 CPU: 24922.8, 0.00257585/step Wall: 24922.8, 0.00257585/step, 0.300516 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: 9580000 607.7389 1721.3640 1762.6956 94.9853 -212467.4037 18199.1605 0.0000 0.0000 34471.6067 -155609.8526 298.9557 -190081.4593 -155521.5241 299.4051 -44.3688 -9.2316 560755.6571 3.5068 3.4765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9580000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9580000 WRITING COORDINATES TO RESTART FILE AT STEP 9580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24926.9 LDB: ============== END OF LOAD BALANCING =============== 24926.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24926.9 LDB: ============= START OF LOAD BALANCING ============== 24927.1 LDB: Largest compute 5842 load 0.022028 is 18.5% of average load 0.119198 LDB: Average compute 0.001338 is 1.1% of average load 0.119198 LDB: TIME 24927.1 LOAD: AVG 0.119198 MAX 0.169074 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.359 MB LDB: TIME 24927.1 LOAD: AVG 0.119198 MAX 0.169074 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: TIME 24927.1 LOAD: AVG 0.119198 MAX 0.169074 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24927.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24927.1 PRESSURE: 9581000 49.6239 -46.5668 -65.7366 -46.5665 -11.3654 141.638 -65.7375 141.636 -73.6419 GPRESSURE: 9581000 94.6411 29.9699 -102.171 34.2452 -38.2821 217.653 -27.7731 51.0606 -7.79303 PRESSAVG: 9581000 19.4042 6.76298 -18.4794 6.76298 -4.44808 -15.3379 -18.4794 -15.338 -8.58152 GPRESSAVG: 9581000 19.6666 6.53929 -18.741 6.94636 -4.93364 -15.741 -17.8788 -15.8534 -8.28296 TIMING: 9581000 CPU: 24925.4, 0.00264572/step Wall: 24925.4, 0.00264572/step, 0.307933 hours remaining, 212.578125 MB of memory in use. ENERGY: 9581000 592.9594 1798.9949 1744.5760 102.4464 -212329.6269 18134.3085 0.0000 0.0000 34449.8529 -155506.4888 298.7670 -189956.3417 -155417.9483 299.0370 -11.7945 16.1887 560218.7767 2.1249 2.1500 PRESSURE: 9582000 -208.265 -40.063 0.800906 -40.0627 185.905 148.094 0.801321 148.093 1.82445 GPRESSURE: 9582000 -137.572 -5.07259 18.947 -3.6035 228.182 77.5289 3.28839 110.365 -6.3035 PRESSAVG: 9582000 49.2433 3.69524 -2.31747 3.69521 32.0016 -14.8881 -2.3174 -14.8881 -56.2274 GPRESSAVG: 9582000 49.3384 3.91132 -1.95009 3.26794 32.1258 -14.6473 -2.52339 -14.8283 -56.5008 TIMING: 9582000 CPU: 24928, 0.00257605/step Wall: 24928, 0.00257605/step, 0.299108 hours remaining, 212.578125 MB of memory in use. ENERGY: 9582000 588.3039 1738.7833 1748.6085 110.4460 -212463.9955 18213.0662 0.0000 0.0000 34661.1586 -155403.6290 300.5995 -190064.7876 -155307.2462 298.8471 -6.8451 28.1021 561277.1772 8.3392 8.3211 PRESSURE: 9583000 -118.315 -86.051 124.511 -86.0511 -227.673 2.19654 124.51 2.19553 -189.012 GPRESSURE: 9583000 -71.6461 -191.205 87.6491 -86.2854 -200.215 91.7002 18.9344 -55.4569 -168.039 PRESSAVG: 9583000 15.8202 1.7143 17.8903 1.71428 -9.9373 1.13378 17.8902 1.13374 -16.933 GPRESSAVG: 9583000 15.5704 1.7048 17.5988 1.60221 -10.0739 0.60844 18.0296 1.70329 -16.559 TIMING: 9583000 CPU: 24930.6, 0.00256414/step Wall: 24930.6, 0.00256414/step, 0.297013 hours remaining, 212.578125 MB of memory in use. ENERGY: 9583000 614.4761 1773.5981 1723.8103 104.7203 -212413.2338 18065.9802 0.0000 0.0000 34543.1464 -155587.5024 299.5761 -190130.6488 -155494.8082 298.4514 -178.3333 -146.6334 561495.3091 -3.6834 -3.6875 PRESSURE: 9584000 1.61481 130.002 0.533309 130.001 29.3991 63.0685 0.53368 63.0685 8.27684 GPRESSURE: 9584000 38.8907 114.173 -45.9136 166.007 60.4873 122.191 45.7138 -2.12043 47.3713 PRESSAVG: 9584000 28.9622 -19.9913 1.35904 -19.9912 -9.68074 13.8784 1.35907 13.8784 -10.6063 GPRESSAVG: 9584000 29.1225 -19.8906 1.28612 -19.5945 -9.72168 15.125 1.33558 12.8761 -10.7201 TIMING: 9584000 CPU: 24933.1, 0.00257454/step Wall: 24933.1, 0.00257454/step, 0.297502 hours remaining, 212.578125 MB of memory in use. ENERGY: 9584000 604.9772 1745.3280 1728.8884 101.1832 -212609.3495 18438.8133 0.0000 0.0000 34532.5996 -155457.5599 299.4846 -189990.1595 -155364.3467 298.9514 13.0969 48.9165 561337.8680 2.8917 2.8936 LDB: ============= START OF LOAD BALANCING ============== 24937.2 LDB: ============== END OF LOAD BALANCING =============== 24937.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24937.2 LDB: ============= START OF LOAD BALANCING ============== 24937.4 LDB: Largest compute 5842 load 0.023569 is 19.8% of average load 0.119317 LDB: Average compute 0.001344 is 1.1% of average load 0.119317 LDB: TIME 24937.4 LOAD: AVG 0.119317 MAX 0.168054 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.613 MB LDB: TIME 24937.4 LOAD: AVG 0.119317 MAX 0.168054 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.688 MB LDB: TIME 24937.4 LOAD: AVG 0.119317 MAX 0.168054 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24937.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 24937.4 Info: useSync: 0 useProxySync: 0 WRITING VELOCITIES TO RESTART FILE AT STEP 9585000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9585000 WRITING COORDINATES TO RESTART FILE AT STEP 9585000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9585000 -233.748 68.4814 143.8 68.4811 -117.542 137.815 143.8 137.815 45.7675 GPRESSURE: 9585000 -198.781 68.8631 62.009 141.48 -87.7729 93.565 214.829 182.436 66.8012 PRESSAVG: 9585000 30.0633 -38.7579 24.6943 -38.7579 -24.0701 -5.3701 24.6943 -5.37015 8.21537 GPRESSAVG: 9585000 29.8883 -38.4016 24.8231 -39.2956 -24.0812 -6.03453 24.6792 -4.6667 8.39116 TIMING: 9585000 CPU: 24937.1, 0.00399293/step Wall: 24937.1, 0.00399293/step, 0.460296 hours remaining, 209.761719 MB of memory in use. ENERGY: 9585000 603.1547 1802.0721 1734.3993 97.7408 -212338.1590 18164.2399 0.0000 0.0000 34343.2258 -155593.3265 297.8423 -189936.5523 -155500.6539 299.2199 -101.8407 -73.2510 562369.3519 4.7362 4.7327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9585000 PRESSURE: 9586000 -34.4674 -32.964 228.277 -32.9641 199.484 193.698 228.276 193.698 192.584 GPRESSURE: 9586000 0.97964 -10.1297 236.164 -56.6786 287.402 117.207 263.45 318.119 168.478 PRESSAVG: 9586000 -22.2961 -23.2751 -11.2471 -23.2751 -1.28322 4.74337 -11.2471 4.74339 19.2218 GPRESSAVG: 9586000 -22.3212 -23.3309 -11.3997 -23.0716 -1.26039 4.79694 -11.0313 4.6454 19.5571 TIMING: 9586000 CPU: 24939.7, 0.00256792/step Wall: 24939.7, 0.00256792/step, 0.295311 hours remaining, 209.761719 MB of memory in use. ENERGY: 9586000 598.2358 1783.5035 1730.6787 103.6685 -212864.0166 18572.4621 0.0000 0.0000 34709.9370 -155365.5309 301.0226 -190075.4679 -155263.5382 298.7377 119.2000 152.2866 560940.0002 -1.4525 -1.3415 PRESSURE: 9587000 139.248 5.35513 -61.1466 5.35449 -29.7595 115.626 -61.1462 115.628 69.574 GPRESSURE: 9587000 134.675 38.9452 -120.148 65.7287 37.0269 94.8949 -36.6424 146.31 105.125 PRESSAVG: 9587000 -6.86159 -11.4092 5.5104 -11.4092 2.33961 15.2038 5.51034 15.2038 14.2302 GPRESSAVG: 9587000 -6.64884 -11.6737 5.94491 -10.8527 2.47003 15.5096 5.32552 15.4488 13.9829 TIMING: 9587000 CPU: 24942.3, 0.00256913/step Wall: 24942.3, 0.00256913/step, 0.294737 hours remaining, 209.761719 MB of memory in use. ENERGY: 9587000 614.1596 1785.8882 1705.6228 100.6948 -212313.1924 18251.5589 0.0000 0.0000 34409.0204 -155446.2476 298.4129 -189855.2680 -155351.4147 299.2903 59.6876 92.2756 561276.0357 3.2361 3.2680 PRESSURE: 9588000 -39.4087 3.47347 -63.3737 3.47396 140.846 106.624 -63.3734 106.623 30.0816 GPRESSURE: 9588000 -38.6456 11.3932 -12.0888 17.6496 182.948 94.8745 -87.2057 114.97 94.1737 PRESSAVG: 9588000 -26.7287 8.2867 2.45108 8.28671 2.21805 11.178 2.45105 11.178 -0.522819 GPRESSAVG: 9588000 -26.7548 8.54597 2.06755 8.15031 2.30663 11.4863 2.11567 11.1304 -0.346522 TIMING: 9588000 CPU: 24944.8, 0.00257281/step Wall: 24944.8, 0.00257281/step, 0.294444 hours remaining, 209.761719 MB of memory in use. ENERGY: 9588000 578.2565 1808.1382 1714.4747 107.9368 -212074.4489 18090.2644 0.0000 0.0000 34578.2969 -155197.0814 299.8809 -189775.3783 -155102.7599 299.3706 43.8398 79.4920 561430.1484 -8.3445 -8.2649 LDB: ============= START OF LOAD BALANCING ============== 24948.9 LDB: ============== END OF LOAD BALANCING =============== 24948.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24948.9 LDB: ============= START OF LOAD BALANCING ============== 24949.1 LDB: Largest compute 5841 load 0.022568 is 18.9% of average load 0.119145 LDB: Average compute 0.001341 is 1.1% of average load 0.119145 LDB: TIME 24949.1 LOAD: AVG 0.119145 MAX 0.169231 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.836 MB LDB: TIME 24949.1 LOAD: AVG 0.119145 MAX 0.169231 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.848 MB LDB: TIME 24949.1 LOAD: AVG 0.119145 MAX 0.169231 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24949.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24949.1 PRESSURE: 9589000 -93.4342 5.85298 22.4917 5.85193 -267.591 -11.8573 22.4922 -11.8581 -92.3361 GPRESSURE: 9589000 -106.617 -83.6237 3.08379 31.0107 -233.498 54.0568 36.114 -18.3426 -15.9959 PRESSAVG: 9589000 -5.17229 -35.7089 17.2945 -35.7089 -19.1346 23.5348 17.2944 23.5348 2.59099 GPRESSAVG: 9589000 -5.28194 -35.7762 17.0872 -35.6014 -19.246 23.4119 17.6892 22.9427 2.73481 TIMING: 9589000 CPU: 24947.4, 0.00258852/step Wall: 24947.4, 0.00258852/step, 0.295523 hours remaining, 211.042969 MB of memory in use. ENERGY: 9589000 581.8995 1782.5731 1700.1455 106.7312 -211758.1755 18083.9591 0.0000 0.0000 34482.0841 -155020.7831 299.0465 -189502.8671 -154926.6390 299.6618 -151.1204 -118.7039 565307.3526 -7.2386 -7.2644 PRESSURE: 9590000 -94.7305 -180.983 133.315 -180.984 -265.716 28.8913 133.315 28.8912 -273.907 GPRESSURE: 9590000 -71.4749 -207.68 -15.5403 -134.438 -175.253 -50.0075 170.558 70.5189 -267.912 PRESSAVG: 9590000 11.0758 -45.19 21.7165 -45.19 5.71708 34.153 21.7165 34.1529 -17.0938 GPRESSAVG: 9590000 11.3466 -45.1738 21.9019 -45.1537 5.85592 34.2667 20.9475 34.6053 -17.2109 TIMING: 9590000 CPU: 24950, 0.00257786/step Wall: 24950, 0.00257786/step, 0.293589 hours remaining, 211.042969 MB of memory 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 579.0353 1766.9529 1734.8885 107.2753 -211814.6453 17857.2215 0.0000 0.0000 34614.3406 -155154.9311 300.1935 -189769.2717 -155061.4239 300.2223 -211.4512 -171.5468 565007.1360 -0.1003 -0.0028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9590000 WRITING COORDINATES TO DCD FILE MD.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 82.9252 -32.8807 65.5727 -32.8805 153.252 117.202 65.5726 117.201 195.636 GPRESSURE: 9591000 99.3201 -94.082 41.3645 -42.2399 229.222 134.055 177.498 83.5988 201.706 PRESSAVG: 9591000 23.2327 8.23861 -2.09183 8.23856 -16.596 -10.6207 -2.0918 -10.6208 -6.91988 GPRESSAVG: 9591000 23.164 7.93736 -1.66891 8.60023 -16.5191 -10.623 -1.61367 -10.9366 -7.02338 TIMING: 9591000 CPU: 24952.6, 0.00259969/step Wall: 24952.6, 0.00259969/step, 0.295354 hours remaining, 211.042969 MB of memory in use. ENERGY: 9591000 601.9971 1763.3780 1720.7445 90.7701 -212654.7916 18503.3060 0.0000 0.0000 34688.3911 -155286.2050 300.8357 -189974.5961 -155190.5119 299.9993 143.9376 176.7494 558981.6923 -0.0944 -0.1262 PRESSURE: 9592000 35.0486 -74.2941 58.3283 -74.2949 56.8516 91.852 58.3276 91.8517 -59.3407 GPRESSURE: 9592000 85.9444 -63.8645 114.166 -55.8454 45.1738 166.866 -65.8334 55.426 15.0515 PRESSAVG: 9592000 -2.8187 -6.08019 -50.3134 -6.08021 3.53827 -6.84147 -50.3134 -6.84148 -12.626 GPRESSAVG: 9592000 -2.8033 -5.9207 -50.2531 -6.30247 3.40592 -7.19675 -50.3743 -6.85193 -12.3692 TIMING: 9592000 CPU: 24955.2, 0.00257139/step Wall: 24955.2, 0.00257139/step, 0.291424 hours remaining, 211.042969 MB of memory in use. ENERGY: 9592000 582.1433 1829.6824 1729.0557 107.6153 -212420.1298 18248.9132 0.0000 0.0000 34739.8793 -155182.8406 301.2822 -189922.7199 -155086.1084 299.8027 10.8531 48.7233 563408.4370 -3.9688 -3.9222 LDB: ============= START OF LOAD BALANCING ============== 24959.2 LDB: ============== END OF LOAD BALANCING =============== 24959.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24959.2 LDB: ============= START OF LOAD BALANCING ============== 24959.5 LDB: Largest compute 5842 load 0.023813 is 20.0% of average load 0.119235 LDB: Average compute 0.001339 is 1.1% of average load 0.119235 LDB: TIME 24959.5 LOAD: AVG 0.119235 MAX 0.170455 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 24959.5 LOAD: AVG 0.119235 MAX 0.170455 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.008 MB LDB: TIME 24959.5 LOAD: AVG 0.119235 MAX 0.170455 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.008 MB LDB: ============== END OF LOAD BALANCING =============== 24959.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24959.5 PRESSURE: 9593000 -19.4232 -40.2159 -112.333 -40.2144 -60.0031 -72.5445 -112.333 -72.5436 -306.216 GPRESSURE: 9593000 -32.6636 -79.432 -42.9892 12.4323 33.7457 -61.37 -73.6554 -51.0545 -288.703 PRESSAVG: 9593000 40.4798 18.009 6.0943 18.0091 -16.8772 24.0651 6.0943 24.0651 -13.9628 GPRESSAVG: 9593000 40.4987 18.2114 5.93237 17.8157 -16.7173 24.157 6.24817 24.4635 -14.327 TIMING: 9593000 CPU: 24957.8, 0.00259932/step Wall: 24957.8, 0.00259932/step, 0.293867 hours remaining, 210.785156 MB of memory in use. ENERGY: 9593000 585.0923 1787.2061 1709.7722 100.4276 -212373.2787 18116.6690 0.0000 0.0000 34356.9316 -155717.1799 297.9611 -190074.1115 -155623.0188 298.7825 -128.5474 -95.8735 560663.8147 3.2133 3.1515 PRESSURE: 9594000 -105.24 -99.4248 62.0182 -99.4255 -145.297 -52.4297 62.0168 -52.4291 23.9664 GPRESSURE: 9594000 -43.766 -166.557 96.3978 -118.447 -117.734 -103.365 11.889 -29.6542 33.6286 PRESSAVG: 9594000 -6.91685 7.04063 -7.84212 7.04059 22.3554 -31.5126 -7.84212 -31.5126 -13.251 GPRESSAVG: 9594000 -6.93649 6.92397 -8.02785 6.99411 21.9091 -31.1585 -8.11233 -32.1294 -13.165 TIMING: 9594000 CPU: 24960.3, 0.00257836/step Wall: 24960.3, 0.00257836/step, 0.290782 hours remaining, 210.988281 MB of memory in use. ENERGY: 9594000 601.5851 1802.3819 1720.0725 107.8468 -212343.7249 18146.2893 0.0000 0.0000 34454.1032 -155511.4462 298.8039 -189965.5494 -155427.2998 299.1463 -75.5235 -42.6238 562789.8272 0.7292 0.6025 PRESSURE: 9595000 112.952 -15.7938 -120.89 -15.7942 78.2496 -41.7139 -120.89 -41.7132 176.607 GPRESSURE: 9595000 182.931 78.3695 -89.3129 -48.5006 51.7685 -39.5666 -88.1559 -0.0273884 230.031 PRESSAVG: 9595000 27.2657 -16.4347 10.8844 -16.4346 -26.8425 -12.7496 10.8845 -12.7496 13.8585 GPRESSAVG: 9595000 27.4057 -16.2393 10.9772 -16.0849 -26.8166 -13.0127 10.8067 -12.6866 13.7645 TIMING: 9595000 CPU: 24962.9, 0.00257767/step Wall: 24962.9, 0.00257767/step, 0.289987 hours remaining, 210.988281 MB of memory in use. ENERGY: 9595000 595.1879 1786.9830 1735.6417 100.1033 -212945.3495 18649.7992 0.0000 0.0000 34420.4095 -155657.2249 298.5116 -190077.6343 -155565.5282 298.6708 122.6030 154.9101 563592.1043 4.7606 4.7846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9595000 WRITING COORDINATES TO DCD FILE MD.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 8.28332 193.169 127.841 193.17 99.3654 -41.5096 127.841 -41.511 168.046 GPRESSURE: 9596000 87.8668 184.417 54.1559 172.182 127.982 -78.5566 175.162 38.8882 153.942 PRESSAVG: 9596000 0.132459 -26.6426 -7.17811 -26.6426 -16.4542 -0.339075 -7.17811 -0.339103 14.1483 GPRESSAVG: 9596000 -0.394637 -26.8502 -7.00435 -26.7014 -16.1187 -0.313979 -7.10841 -0.239701 14.3184 TIMING: 9596000 CPU: 24965.5, 0.00262548/step Wall: 24965.5, 0.00262548/step, 0.294637 hours remaining, 210.988281 MB of memory in use. ENERGY: 9596000 612.3099 1813.8242 1723.9438 91.6917 -212681.3927 18410.0785 0.0000 0.0000 34352.2147 -155677.3299 297.9202 -190029.5446 -155585.3769 298.3924 91.8982 123.2636 559199.7462 -0.7245 -0.7316 LDB: ============= START OF LOAD BALANCING ============== 24969.6 LDB: ============== END OF LOAD BALANCING =============== 24969.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24969.6 LDB: ============= START OF LOAD BALANCING ============== 24969.8 LDB: Largest compute 5842 load 0.022612 is 19.0% of average load 0.119278 LDB: Average compute 0.001338 is 1.1% of average load 0.119278 LDB: TIME 24969.8 LOAD: AVG 0.119278 MAX 0.170284 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 24969.8 LOAD: AVG 0.119278 MAX 0.170284 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 24969.8 LOAD: AVG 0.119278 MAX 0.170284 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: ============== END OF LOAD BALANCING =============== 24969.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24969.9 PRESSURE: 9597000 -72.9686 -1.45099 31.6285 -1.44992 -4.90158 69.7932 31.6283 69.7926 8.9756 GPRESSURE: 9597000 -33.3919 57.5561 -7.72775 -10.018 -10.2535 176.977 38.2364 22.5715 78.419 PRESSAVG: 9597000 1.55402 6.82674 -3.8963 6.82673 13.3182 25.4696 -3.89629 25.4696 -16.3841 GPRESSAVG: 9597000 1.78601 7.16372 -3.85145 6.99453 13.6326 25.3316 -3.97875 25.4147 -16.5649 TIMING: 9597000 CPU: 24968.1, 0.0025819/step Wall: 24968.1, 0.0025819/step, 0.28903 hours remaining, 212.066406 MB of memory in use. ENERGY: 9597000 593.6653 1787.0768 1704.8479 108.9311 -212323.8883 18345.4629 0.0000 0.0000 34706.7359 -155077.1685 300.9948 -189783.9044 -154977.7304 299.1163 -22.9649 11.5912 562515.0459 -0.5040 -0.3821 PRESSURE: 9598000 -35.128 -210.474 -34.9329 -210.475 113.853 26.1683 -34.9333 26.169 69.0199 GPRESSURE: 9598000 -9.59141 -161.16 30.6563 -209.609 118.796 102.61 -31.3232 15.7017 124.167 PRESSAVG: 9598000 -17.7909 28.6059 2.13456 28.6059 -25.069 6.78574 2.13456 6.78573 47.0079 GPRESSAVG: 9598000 -17.7736 28.5005 2.24588 28.4706 -25.2637 6.43396 2.49571 6.80089 47.057 TIMING: 9598000 CPU: 24970.7, 0.00257805/step Wall: 24970.7, 0.00257805/step, 0.287882 hours remaining, 212.066406 MB of memory in use. ENERGY: 9598000 560.3164 1708.8154 1720.7378 105.3647 -212354.2103 18377.4035 0.0000 0.0000 34756.4050 -155125.1675 301.4256 -189881.5725 -155032.9891 299.8737 49.2482 77.7908 561522.0073 1.3827 1.3399 PRESSURE: 9599000 151.11 -120.897 118.621 -120.897 -300.013 104.179 118.621 104.18 -260.287 GPRESSURE: 9599000 148.994 -154.777 205.162 -96.8417 -241.895 120.48 107.109 170.471 -218.3 PRESSAVG: 9599000 0.273267 -22.6176 -1.30865 -22.6176 11.5791 -2.94266 -1.3087 -2.94266 -6.67122 GPRESSAVG: 9599000 0.0586731 -22.6176 -1.61615 -22.7418 11.682 -2.86289 -1.82086 -2.93424 -6.82127 TIMING: 9599000 CPU: 24973.3, 0.00257887/step Wall: 24973.3, 0.00257887/step, 0.287258 hours remaining, 212.066406 MB of memory in use. ENERGY: 9599000 580.8376 1760.2943 1715.0211 101.1081 -212002.1517 17987.2942 0.0000 0.0000 34562.8376 -155294.7589 299.7469 -189857.5965 -155199.7066 299.4989 -136.3965 -103.7339 561642.5838 1.7270 1.6398 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9600000 WRITING COORDINATES TO RESTART FILE AT STEP 9600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9600000 -47.4101 -168.966 56.9797 -168.965 147.199 10.2297 56.9792 10.2291 -51.2692 GPRESSURE: 9600000 -25.2031 -202.282 89.4075 -152.974 160.145 31.1734 52.2787 -38.7544 22.8334 PRESSAVG: 9600000 33.9509 -12.7932 9.43439 -12.7932 -31.7683 -11.3358 9.43438 -11.3358 7.35258 GPRESSAVG: 9600000 33.9265 -12.5909 9.38585 -13.0889 -31.7406 -11.0747 9.5995 -11.4036 7.52969 TIMING: 9600000 CPU: 24976.1, 0.00280081/step Wall: 24976.1, 0.00280081/step, 0.311201 hours remaining, 212.066406 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: 9600000 606.7115 1809.9365 1723.9247 105.4948 -212302.5406 18220.0702 0.0000 0.0000 34419.8600 -155416.5427 298.5069 -189836.4027 -155316.4824 299.0771 16.1732 52.5919 561370.7206 3.1784 3.2385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9600000 WRITING VELOCITIES TO RESTART FILE AT STEP 9600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24980.1 LDB: ============== END OF LOAD BALANCING =============== 24980.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24980.1 LDB: ============= START OF LOAD BALANCING ============== 24980.4 LDB: Largest compute 5842 load 0.024468 is 20.5% of average load 0.119258 LDB: Average compute 0.001338 is 1.1% of average load 0.119258 LDB: TIME 24980.4 LOAD: AVG 0.119258 MAX 0.166911 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 24980.4 LOAD: AVG 0.119258 MAX 0.166911 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.27 MB LDB: TIME 24980.4 LOAD: AVG 0.119258 MAX 0.166911 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24980.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24980.4 PRESSURE: 9601000 -146.887 58.3833 -74.8661 58.3828 -178.709 -51.6395 -74.8657 -51.6399 -410.822 GPRESSURE: 9601000 -108.133 84.7357 -3.82305 60.3762 -181.257 30.5959 -126.971 -40.4677 -342.997 PRESSAVG: 9601000 -3.53558 -21.5971 8.29841 -21.5971 -12.3908 1.41303 8.29841 1.41305 23.4409 GPRESSAVG: 9601000 -3.78563 -21.2381 8.18875 -21.834 -12.2606 1.31852 8.45409 1.49125 23.4751 TIMING: 9601000 CPU: 24978.7, 0.00259482/step Wall: 24978.7, 0.00259482/step, 0.287592 hours remaining, 212.835938 MB of memory in use. ENERGY: 9601000 590.3516 1802.1049 1744.9055 110.4835 -211600.8504 17698.8491 0.0000 0.0000 34412.4865 -155241.6693 298.4429 -189654.1558 -155149.2554 299.6825 -245.4729 -210.7957 561195.2489 2.5048 2.4763 PRESSURE: 9602000 -85.182 8.34762 -17.5503 8.34844 -306.451 -138.388 -17.5512 -138.388 -111.033 GPRESSURE: 9602000 -59.8176 -73.1629 47.3567 55.5774 -256.286 -68.94 -37.1073 -114.642 -100.746 PRESSAVG: 9602000 33.6404 12.3269 -14.853 12.3269 -15.089 -6.6783 -14.853 -6.6783 -25.9823 GPRESSAVG: 9602000 34.0046 11.828 -14.7046 12.3752 -15.5176 -6.30199 -14.7603 -6.65196 -26.0759 TIMING: 9602000 CPU: 24981.2, 0.00256672/step Wall: 24981.2, 0.00256672/step, 0.283766 hours remaining, 213.093750 MB of memory in use. ENERGY: 9602000 622.7212 1833.5245 1739.1466 100.4972 -212373.9965 18124.2515 0.0000 0.0000 34759.1707 -155194.6848 301.4496 -189953.8556 -155102.5440 299.0535 -167.5553 -138.9498 562928.6745 -2.4769 -2.5296 PRESSURE: 9603000 15.2684 -61.5388 -80.1649 -61.5384 -11.4697 -2.74051 -80.1646 -2.7407 190.476 GPRESSURE: 9603000 51.6893 54.6685 -52.7616 -101.016 -22.0556 3.46676 -127.078 -23.7951 258.621 PRESSAVG: 9603000 6.43907 19.8251 23.6938 19.8251 24.9736 -13.7602 23.6938 -13.7602 -15.6351 GPRESSAVG: 9603000 6.35634 19.704 23.4928 19.6569 25.1517 -13.8629 24.1643 -13.9918 -15.674 TIMING: 9603000 CPU: 24983.8, 0.00257106/step Wall: 24983.8, 0.00257106/step, 0.283531 hours remaining, 213.093750 MB of memory in use. ENERGY: 9603000 607.6411 1794.3109 1743.1093 114.6262 -212372.5378 18321.1572 0.0000 0.0000 34585.4069 -155206.2863 299.9426 -189791.6932 -155114.8437 299.8730 64.7581 96.0848 561819.4515 5.2592 5.2780 PRESSURE: 9604000 186.722 35.1586 89.5933 35.159 -282.368 25.6134 89.593 25.6113 -14.4676 GPRESSURE: 9604000 186.915 32.7962 115.112 -4.58329 -237.965 23.7687 118.803 89.3209 31.2061 PRESSAVG: 9604000 -16.4946 -16.5247 -0.0165381 -16.5247 -32.5797 10.9997 -0.0165131 10.9997 51.929 GPRESSAVG: 9604000 -16.5858 -16.5667 -0.114128 -16.3199 -32.6924 10.5195 -0.250638 11.301 52.0107 TIMING: 9604000 CPU: 24986.4, 0.00257856/step Wall: 24986.4, 0.00257856/step, 0.283641 hours remaining, 213.093750 MB of memory in use. ENERGY: 9604000 572.2603 1800.3680 1732.2062 101.5619 -211876.2619 18002.4575 0.0000 0.0000 34504.9389 -155162.4690 299.2447 -189667.4079 -155073.1441 300.1462 -36.7044 -6.6147 561012.3926 0.9516 0.9108 LDB: ============= START OF LOAD BALANCING ============== 24990.4 LDB: ============== END OF LOAD BALANCING =============== 24990.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24990.4 LDB: ============= START OF LOAD BALANCING ============== 24990.7 LDB: Largest compute 5842 load 0.024027 is 20.2% of average load 0.119239 LDB: Average compute 0.001335 is 1.1% of average load 0.119239 LDB: TIME 24990.7 LOAD: AVG 0.119239 MAX 0.170669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 24990.7 LOAD: AVG 0.119239 MAX 0.170669 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: TIME 24990.7 LOAD: AVG 0.119239 MAX 0.170669 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: ============== END OF LOAD BALANCING =============== 24990.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24990.7 PRESSURE: 9605000 37.8239 -28.8991 -32.9859 -28.8999 165.968 11.4878 -32.9861 11.4888 -23.7083 GPRESSURE: 9605000 58.5714 -1.88661 22.9309 -93.2805 197.737 18.3293 -96.0126 -4.84932 23.0233 PRESSAVG: 9605000 -21.7288 -1.71322 -23.44 -1.71322 -34.3958 5.13053 -23.44 5.13053 50.2016 GPRESSAVG: 9605000 -21.5752 -1.46812 -23.5614 -1.71296 -34.2169 5.09813 -23.4224 5.35389 50.0763 TIMING: 9605000 CPU: 24989, 0.00258908/step Wall: 24989, 0.00258908/step, 0.28408 hours remaining, 212.066406 MB of memory in use. ENERGY: 9605000 596.9968 1759.5758 1707.3594 89.1348 -212772.2673 18516.9657 0.0000 0.0000 34333.4106 -155768.8243 297.7571 -190102.2348 -155670.8133 299.3441 60.0280 93.1105 562969.1903 -1.9743 -1.9053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9605000 WRITING COORDINATES TO DCD FILE MD.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 181.439 11.2318 133.811 11.2306 305.177 -92.5154 133.811 -92.5174 35.3235 GPRESSURE: 9606000 246.635 74.2333 179.498 18.4761 294.706 -120.414 84.2321 -135.036 78.4544 PRESSAVG: 9606000 -6.13148 29.3343 -14.1208 29.3343 0.00644038 13.4964 -14.1208 13.4964 3.09923 GPRESSAVG: 9606000 -6.35746 28.8421 -13.7723 29.1919 0.0749821 14.0454 -14.2377 12.8288 3.25538 TIMING: 9606000 CPU: 24991.6, 0.00260585/step Wall: 24991.6, 0.00260585/step, 0.285195 hours remaining, 212.390625 MB of memory in use. ENERGY: 9606000 570.8223 1780.4631 1750.2137 103.8081 -212755.3077 18566.5987 0.0000 0.0000 34419.2081 -155564.1937 298.5012 -189983.4018 -155473.6048 298.4905 173.9798 206.5982 562154.1995 -1.0086 -1.0090 PRESSURE: 9607000 54.937 -186.766 39.2258 -186.766 185.264 122.929 39.2264 122.928 119.472 GPRESSURE: 9607000 51.3341 -270.191 18.2437 -206.832 287.321 99.8671 50.9802 214.237 110.71 PRESSAVG: 9607000 13.9925 -4.6548 -2.17786 -4.65476 -8.14246 -1.21789 -2.17785 -1.21791 1.28949 GPRESSAVG: 9607000 13.8111 -4.20138 -2.50183 -4.673 -8.12055 -1.39097 -2.25085 -0.758414 1.39139 TIMING: 9607000 CPU: 24994.2, 0.00258673/step Wall: 24994.2, 0.00258673/step, 0.282385 hours remaining, 212.390625 MB of memory in use. ENERGY: 9607000 593.4008 1692.0969 1729.5739 96.8795 -212609.7124 18520.9948 0.0000 0.0000 34191.8738 -155784.8926 296.5297 -189976.7664 -155695.6274 297.6534 119.8909 149.7882 560968.4456 2.3798 2.3606 PRESSURE: 9608000 -199.661 86.6056 158.767 86.6042 -308.82 179.24 158.768 179.241 92.6836 GPRESSURE: 9608000 -89.9974 157.384 123.307 51.2873 -338.853 140.517 154.148 150.823 117.754 PRESSAVG: 9608000 13.8929 -14.0224 17.3769 -14.0224 -69.1473 13.3395 17.3769 13.3395 50.6447 GPRESSAVG: 9608000 13.8409 -14.5765 17.5742 -13.678 -69.1736 13.7161 17.2742 12.9706 50.546 TIMING: 9608000 CPU: 24996.8, 0.00257528/step Wall: 24996.8, 0.00257528/step, 0.280419 hours remaining, 212.390625 MB of memory in use. ENERGY: 9608000 633.1639 1782.2087 1722.0167 96.6802 -212271.4364 18222.2610 0.0000 0.0000 34671.3701 -155143.7359 300.6881 -189815.1060 -155048.7134 298.9945 -138.5993 -103.6988 562096.2141 -1.5366 -1.5956 LDB: ============= START OF LOAD BALANCING ============== 25000.8 LDB: ============== END OF LOAD BALANCING =============== 25000.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25000.8 LDB: ============= START OF LOAD BALANCING ============== 25001.1 LDB: Largest compute 5842 load 0.023026 is 19.3% of average load 0.119281 LDB: Average compute 0.001342 is 1.1% of average load 0.119281 LDB: TIME 25001.1 LOAD: AVG 0.119281 MAX 0.170151 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.199 MB LDB: TIME 25001.1 LOAD: AVG 0.119281 MAX 0.170151 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.406 MB LDB: TIME 25001.1 LOAD: AVG 0.119281 MAX 0.170151 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25001.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25001.1 PRESSURE: 9609000 -27.2893 -124.291 -4.00366 -124.291 33.355 -4.24678 -4.00379 -4.24672 80.8026 GPRESSURE: 9609000 -3.79698 -124.239 1.90665 -164.105 132.729 -61.0926 61.6424 93.329 61.6258 PRESSAVG: 9609000 7.85606 -36.7379 3.08667 -36.7379 -51.3344 23.5494 3.08668 23.5494 34.5565 GPRESSAVG: 9609000 7.92264 -36.3375 3.15003 -37.1485 -51.1534 22.9219 3.44844 24.2283 34.4633 TIMING: 9609000 CPU: 24999.3, 0.00258889/step Wall: 24999.3, 0.00258889/step, 0.281182 hours remaining, 213.347656 MB of memory in use. ENERGY: 9609000 590.4499 1769.8203 1699.6407 99.9952 -212407.0623 18385.3684 0.0000 0.0000 34636.0322 -155225.7556 300.3816 -189861.7878 -155137.7047 299.2520 28.9561 63.5192 563155.1547 -2.9740 -2.9225 PRESSURE: 9610000 -97.2301 -75.4452 -12.7411 -75.446 -182.354 -43.5096 -12.7419 -43.5087 -251.211 GPRESSURE: 9610000 -120.541 -89.6616 4.67333 -24.0739 -151.059 14.3155 0.49466 -40.4962 -167.013 PRESSAVG: 9610000 -9.01013 15.1459 -25.9542 15.1459 -1.76589 20.01 -25.9542 20.0099 13.2615 GPRESSAVG: 9610000 -9.04378 14.7931 -26.2007 15.4787 -2.06818 20.2719 -26.1217 19.5099 13.373 TIMING: 9610000 CPU: 25001.9, 0.00258556/step Wall: 25001.9, 0.00258556/step, 0.280102 hours remaining, 213.417969 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: 9610000 599.0504 1781.5929 1708.0618 97.1692 -212258.4883 18134.3487 0.0000 0.0000 34605.4868 -155332.7785 300.1167 -189938.2653 -155235.9986 299.2739 -176.9316 -146.2042 561957.3699 0.8285 0.7537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9610000 WRITING COORDINATES TO DCD FILE MD.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 -190.479 -18.7604 48.9941 -18.7589 -28.2339 -105.825 48.9946 -105.825 -270.258 GPRESSURE: 9611000 -134.956 45.9597 55.0305 -12.3911 39.9345 -101.226 96.6119 -106.496 -290.76 PRESSAVG: 9611000 4.6962 -3.51563 -10.0753 -3.51562 -0.887755 15.3785 -10.0753 15.3785 10.8861 GPRESSAVG: 9611000 4.46641 -3.45666 -10.2291 -3.42672 -0.782632 15.3499 -10.2551 15.5232 10.952 TIMING: 9611000 CPU: 25004.6, 0.00270383/step Wall: 25004.6, 0.00270383/step, 0.292164 hours remaining, 213.417969 MB of memory in use. ENERGY: 9611000 597.9108 1758.4305 1727.5260 90.9818 -211447.2722 17768.6623 0.0000 0.0000 34402.3044 -155101.4564 298.3546 -189503.7608 -155002.8809 299.5665 -162.9901 -128.5938 560994.7967 4.8982 4.8786 PRESSURE: 9612000 -345.213 -35.0641 -44.6485 -35.0648 -193.027 108.546 -44.6483 108.547 -276.004 GPRESSURE: 9612000 -309.786 -71.1866 -7.79969 13.7643 -153.94 42.1632 -30.6607 163.898 -257.081 PRESSAVG: 9612000 9.10615 15.84 -20.6321 15.84 30.2727 -27.1121 -20.632 -27.1121 -31.7427 GPRESSAVG: 9612000 8.99258 16.215 -20.7713 15.6232 30.243 -27.3746 -20.4998 -26.7415 -31.7376 TIMING: 9612000 CPU: 25007.2, 0.00256555/step Wall: 25007.2, 0.00256555/step, 0.27651 hours remaining, 213.417969 MB of memory in use. ENERGY: 9612000 602.5089 1807.2524 1749.6203 99.8727 -212081.3998 17799.1611 0.0000 0.0000 34543.4367 -155479.5477 299.5786 -190022.9843 -155387.3195 299.7960 -271.4150 -240.2689 561339.3613 2.5454 2.4993 LDB: ============= START OF LOAD BALANCING ============== 25011.2 LDB: ============== END OF LOAD BALANCING =============== 25011.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25011.2 LDB: ============= START OF LOAD BALANCING ============== 25011.5 LDB: Largest compute 5842 load 0.024123 is 20.2% of average load 0.119260 LDB: Average compute 0.001336 is 1.1% of average load 0.119260 LDB: TIME 25011.5 LOAD: AVG 0.11926 MAX 0.169342 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 25011.5 LOAD: AVG 0.11926 MAX 0.169342 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 25011.5 LOAD: AVG 0.11926 MAX 0.169342 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25011.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25011.5 PRESSURE: 9613000 274.097 16.6853 -6.74377 16.6853 -226.065 -26.5341 -6.7438 -26.5338 -19.8815 GPRESSURE: 9613000 288.493 -9.6021 46.0009 -136.175 -151.289 -55.7328 7.82539 -20.7408 -21.2408 PRESSAVG: 9613000 9.98387 22.744 12.7619 22.744 -3.46411 6.24695 12.762 6.24693 1.80879 GPRESSAVG: 9613000 9.69812 22.9126 13.1453 22.5249 -3.4768 6.16454 12.5502 6.09146 2.01946 TIMING: 9613000 CPU: 25009.8, 0.00257888/step Wall: 25009.8, 0.00257888/step, 0.27723 hours remaining, 211.863281 MB of memory in use. ENERGY: 9613000 558.1264 1790.1288 1709.7695 106.0101 -212192.9001 18129.9884 0.0000 0.0000 34443.0879 -155455.7889 298.7083 -189898.8769 -155369.7973 298.6954 9.3833 38.6542 560581.0047 2.7762 2.7469 PRESSURE: 9614000 -144.45 4.1567 121.008 4.15543 -173.698 -39.8184 121.008 -39.8173 -165.734 GPRESSURE: 9614000 -114.748 174.316 100.355 -79.3104 -103.462 -54.8492 87.6323 -15.4749 -151.649 PRESSAVG: 9614000 33.4432 20.0007 -9.55816 20.0008 9.05433 31.7543 -9.55819 31.7544 -6.01646 GPRESSAVG: 9614000 33.8769 20.0212 -9.7384 19.9593 9.08756 31.7587 -9.49544 31.9999 -6.47182 TIMING: 9614000 CPU: 25012.3, 0.0025674/step Wall: 25012.3, 0.0025674/step, 0.275282 hours remaining, 212.062500 MB of memory in use. ENERGY: 9614000 622.0671 1762.4954 1743.7833 98.1345 -212266.8639 18118.3877 0.0000 0.0000 34242.6235 -155679.3725 296.9698 -189921.9960 -155589.9222 298.5144 -161.2939 -123.2863 561529.1860 12.1604 12.1642 PRESSURE: 9615000 -28.3989 8.16853 24.5989 8.16753 -121.954 -76.1562 24.5992 -76.1556 166.419 GPRESSURE: 9615000 1.57702 83.6499 -5.75408 22.0802 -64.241 -126.858 68.1159 -56.5663 181.361 PRESSAVG: 9615000 1.26913 8.04346 34.9923 8.04342 0.646722 -7.44805 34.9923 -7.44807 -3.63003 GPRESSAVG: 9615000 0.936382 7.92255 35.098 8.28763 0.659286 -7.17805 34.6827 -7.64734 -3.4063 TIMING: 9615000 CPU: 25014.9, 0.00257467/step Wall: 25014.9, 0.00257467/step, 0.275347 hours remaining, 212.062500 MB of memory in use. ENERGY: 9615000 618.1499 1832.7857 1736.3559 93.1520 -212282.0949 18205.9014 0.0000 0.0000 34289.6796 -155506.0704 297.3779 -189795.7500 -155416.1840 298.8357 5.3554 39.5656 560642.0662 -0.5714 -0.6035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9615000 WRITING COORDINATES TO DCD FILE MD.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 19.4133 52.0823 -41.7603 52.0819 197.85 46.4776 -41.7596 46.4768 -62.3638 GPRESSURE: 9616000 4.52638 72.4599 15.5624 46.2737 212.38 36.2149 -16.1856 78.593 41.6165 PRESSAVG: 9616000 -36.9233 -9.75729 -13.664 -9.75728 41.153 -3.68603 -13.664 -3.68605 -5.21977 GPRESSAVG: 9616000 -36.7039 -9.79294 -14.3338 -9.90099 41.0929 -3.5935 -12.7698 -3.46425 -5.02947 TIMING: 9616000 CPU: 25017.5, 0.00261419/step Wall: 25017.5, 0.00261419/step, 0.278847 hours remaining, 212.062500 MB of memory in use. ENERGY: 9616000 589.9456 1771.2983 1735.9188 97.3281 -212957.8087 18540.5742 0.0000 0.0000 34536.7316 -155686.0123 299.5204 -190222.7438 -155592.1285 298.3665 51.6333 86.1743 561179.0255 -0.3300 -0.2135 LDB: ============= START OF LOAD BALANCING ============== 25021.6 LDB: ============== END OF LOAD BALANCING =============== 25021.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25021.6 LDB: ============= START OF LOAD BALANCING ============== 25021.8 LDB: Largest compute 5842 load 0.023451 is 19.7% of average load 0.119183 LDB: Average compute 0.001338 is 1.1% of average load 0.119183 LDB: TIME 25021.8 LOAD: AVG 0.119183 MAX 0.169393 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.094 MB LDB: TIME 25021.8 LOAD: AVG 0.119183 MAX 0.169393 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: TIME 25021.8 LOAD: AVG 0.119183 MAX 0.169393 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: ============== END OF LOAD BALANCING =============== 25021.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25021.8 PRESSURE: 9617000 -248.921 -95.5292 2.30656 -95.5297 -293.81 55.97 2.30603 55.9692 76.2917 GPRESSURE: 9617000 -266.173 -107.906 48.4827 -119.681 -236.525 78.0479 10.4552 -38.0511 134.549 PRESSAVG: 9617000 1.93299 -4.95089 -1.0299 -4.95089 -3.93297 -0.281319 -1.02988 -0.281314 -11.3671 GPRESSAVG: 9617000 1.80565 -4.31441 -0.490949 -4.87995 -3.76011 -0.339708 -1.43274 -0.410496 -11.6692 TIMING: 9617000 CPU: 25020.1, 0.0025891/step Wall: 25020.1, 0.0025891/step, 0.275451 hours remaining, 211.554688 MB of memory in use. ENERGY: 9617000 571.4958 1793.0692 1748.2511 112.4558 -212236.3902 17974.6633 0.0000 0.0000 34462.6528 -155573.8023 298.8780 -190036.4550 -155477.0200 298.4878 -155.4796 -122.7164 562453.6320 -4.4557 -4.5412 PRESSURE: 9618000 130.221 49.05 -102.864 49.0499 80.3677 20.6917 -102.863 20.6908 145.775 GPRESSURE: 9618000 200.718 93.2224 -79.1167 21.8636 151.906 20.123 -0.195915 -39.277 108.584 PRESSAVG: 9618000 15.6397 -12.793 -35.9704 -12.793 -12.9131 -25.0642 -35.9704 -25.0643 -3.40638 GPRESSAVG: 9618000 15.9562 -13.4153 -36.0743 -12.5287 -13.1279 -25.1075 -36.2009 -24.5817 -3.36034 TIMING: 9618000 CPU: 25022.7, 0.0025758/step Wall: 25022.7, 0.0025758/step, 0.273321 hours remaining, 211.554688 MB of memory in use. ENERGY: 9618000 612.8711 1734.9570 1741.0047 96.2254 -212622.3648 18481.8341 0.0000 0.0000 34680.4373 -155275.0351 300.7667 -189955.4724 -155180.2692 298.9395 118.7878 153.7361 560584.5913 -0.2266 -0.1773 PRESSURE: 9619000 -13.2862 36.1296 -62.742 36.1297 142.109 38.9917 -62.7421 38.9923 200.997 GPRESSURE: 9619000 -18.3048 13.3603 12.8191 7.12337 165.824 12.0498 -102.045 98.3024 276.617 PRESSAVG: 9619000 -14.7914 -4.01511 -11.8711 -4.01516 -10.491 -13.7208 -11.8711 -13.7208 30.0442 GPRESSAVG: 9619000 -14.8047 -4.40231 -11.5409 -4.3569 -10.4803 -13.6288 -11.7412 -14.0205 30.0008 TIMING: 9619000 CPU: 25025.3, 0.00256954/step Wall: 25025.3, 0.00256954/step, 0.271943 hours remaining, 211.554688 MB of memory in use. ENERGY: 9619000 564.9201 1735.4308 1739.1499 101.1625 -212311.3692 18514.7803 0.0000 0.0000 34517.4607 -155138.4647 299.3533 -189655.9254 -155045.0728 299.8986 109.9400 141.3786 562506.3382 1.5873 1.5719 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9620000 WRITING COORDINATES TO RESTART FILE AT STEP 9620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9620000 -126.001 210.467 -25.6516 210.467 -218.629 64.3959 -25.6516 64.3968 -420.795 GPRESSURE: 9620000 -100.112 99.5472 -11.785 195.776 -173.641 72.0348 -15.7478 82.538 -381.765 PRESSAVG: 9620000 -13.2175 29.6672 6.98874 29.6672 -31.2264 -2.5678 6.98876 -2.56778 43.0846 GPRESSAVG: 9620000 -13.3841 30.3631 7.3805 29.9567 -31.2423 -2.44278 6.95086 -2.31884 43.3585 TIMING: 9620000 CPU: 25027.9, 0.00258862/step Wall: 25027.9, 0.00258862/step, 0.273243 hours remaining, 211.554688 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: 9620000 611.0031 1813.0951 1732.9104 102.5113 -211991.1697 17926.2699 0.0000 0.0000 34533.2593 -155272.1207 299.4903 -189805.3800 -155180.7739 299.5784 -255.1417 -218.5061 562154.4798 -0.4531 -0.4226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9620000 LDB: ============= START OF LOAD BALANCING ============== 25031.9 LDB: ============== END OF LOAD BALANCING =============== 25031.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25031.9 LDB: ============= START OF LOAD BALANCING ============== 25032.2 LDB: Largest compute 5842 load 0.023675 is 19.9% of average load 0.119196 LDB: Average compute 0.001338 is 1.1% of average load 0.119196 LDB: TIME 25032.2 LOAD: AVG 0.119196 MAX 0.171772 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.715 MB LDB: TIME 25032.2 LOAD: AVG 0.119196 MAX 0.171772 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 25032.2 LOAD: AVG 0.119196 MAX 0.171772 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: ============== END OF LOAD BALANCING =============== 25032.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25032.2 PRESSURE: 9621000 -232.087 -162.995 91.2429 -162.995 -50.4648 196.213 91.2428 196.213 -192.76 GPRESSURE: 9621000 -214.21 -208.117 63.8095 -152.231 15.3248 213.379 61.2458 259.599 -169.092 PRESSAVG: 9621000 23.0974 -4.28049 41.4542 -4.28049 9.14795 4.31232 41.4542 4.31234 -13.2498 GPRESSAVG: 9621000 23.405 -4.53259 41.3353 -4.12652 9.297 4.20088 41.3822 4.48158 -13.8679 TIMING: 9621000 CPU: 25030.4, 0.00259274/step Wall: 25030.4, 0.00259274/step, 0.272958 hours remaining, 211.808594 MB of memory in use. ENERGY: 9621000 606.7896 1765.3090 1726.3970 107.7075 -212365.5229 18029.0970 0.0000 0.0000 34511.0472 -155619.1756 299.2977 -190130.2228 -155522.3114 298.7759 -158.4374 -122.6590 560785.7210 6.3319 6.2780 PRESSURE: 9622000 -93.0263 165.292 8.35709 165.291 -329.089 -22.87 8.35591 -22.8681 159.885 GPRESSURE: 9622000 -41.9479 117.8 -35.7346 244.251 -311.785 -6.44782 -1.81587 -29.8202 180.436 PRESSAVG: 9622000 -15.2778 -6.99041 -2.00555 -6.99038 17.3592 28.6932 -2.00556 28.6932 6.1692 GPRESSAVG: 9622000 -15.296 -7.00163 -1.77373 -7.08659 17.2718 28.512 -1.6662 28.2491 6.13945 TIMING: 9622000 CPU: 25033, 0.00257658/step Wall: 25033, 0.00257658/step, 0.270541 hours remaining, 211.808594 MB of memory in use. ENERGY: 9622000 629.5423 1717.1876 1753.4929 111.7347 -212551.7918 18169.0390 0.0000 0.0000 34463.8261 -155706.9692 298.8882 -190170.7953 -155604.2446 298.4260 -87.4101 -57.7655 560243.3326 2.7502 2.7051 PRESSURE: 9623000 -342.376 -47.9704 30.1222 -47.9706 -103.507 68.9991 30.1224 68.9991 -233.111 GPRESSURE: 9623000 -311.519 -66.5767 37.6291 -17.6658 -73.841 120.308 78.7238 25.6559 -195.507 PRESSAVG: 9623000 -10.3052 7.63777 -30.91 7.63776 37.6667 7.62474 -30.9099 7.62475 -17.6922 GPRESSAVG: 9623000 -10.4439 7.58763 -30.7259 7.34146 37.713 7.64102 -31.4164 7.63516 -17.5422 TIMING: 9623000 CPU: 25035.6, 0.00257595/step Wall: 25035.6, 0.00257595/step, 0.26976 hours remaining, 211.808594 MB of memory in use. ENERGY: 9623000 600.9578 1739.4390 1722.1487 90.6695 -212416.1531 18021.2052 0.0000 0.0000 34313.9286 -155927.8042 297.5882 -190241.7328 -155832.9131 297.8718 -226.3311 -193.6223 563746.5435 3.2231 3.2423 PRESSURE: 9624000 103.118 95.5676 -17.0399 95.5691 162.746 -59.825 -17.0398 -59.8257 -30.8056 GPRESSURE: 9624000 110.502 1.5836 -41.4703 86.9571 200.496 -192.285 -6.26754 -68.4811 17.5592 PRESSAVG: 9624000 -10.3925 -27.4233 -14.2923 -27.4232 28.126 -3.11093 -14.2923 -3.11094 -12.0953 GPRESSAVG: 9624000 -10.3445 -27.3825 -14.7661 -27.3027 28.2562 -3.27526 -13.9276 -2.80795 -12.0188 TIMING: 9624000 CPU: 25038.2, 0.00258022/step Wall: 25038.2, 0.00258022/step, 0.26949 hours remaining, 211.808594 MB of memory in use. ENERGY: 9624000 608.4210 1786.3296 1738.5833 100.2190 -212392.7960 18171.7798 0.0000 0.0000 34180.4069 -155807.0564 296.4302 -189987.4633 -155720.1378 297.9642 78.3529 109.5189 559223.5361 1.8794 1.9643 LDB: ============= START OF LOAD BALANCING ============== 25042.2 LDB: ============== END OF LOAD BALANCING =============== 25042.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25042.2 LDB: ============= START OF LOAD BALANCING ============== 25042.5 LDB: Largest compute 5842 load 0.022624 is 19.0% of average load 0.119311 LDB: Average compute 0.001341 is 1.1% of average load 0.119311 LDB: TIME 25042.5 LOAD: AVG 0.119311 MAX 0.170781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 25042.5 LOAD: AVG 0.119311 MAX 0.170781 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: TIME 25042.5 LOAD: AVG 0.119311 MAX 0.170781 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25042.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25042.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9625000 WRITING COORDINATES TO RESTART FILE AT STEP 9625000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9625000 167.092 48.6274 -103.203 48.6271 -115.372 61.5833 -103.203 61.5843 -99.5699 GPRESSURE: 9625000 210.041 160.564 -167.801 4.52776 -97.9057 68.0221 -100.278 99.9961 -63.1176 PRESSAVG: 9625000 -19.0369 37.9853 -5.43943 37.9853 3.63319 -9.61713 -5.43942 -9.61715 14.9868 GPRESSAVG: 9625000 -19.0094 38.3963 -5.85104 37.7198 3.72796 -9.37726 -5.42884 -9.89285 14.9671 TIMING: 9625000 CPU: 25042.2, 0.00399872/step Wall: 25042.2, 0.00399872/step, 0.416534 hours remaining, 210.398438 MB of memory in use. ENERGY: 9625000 610.6553 1790.6504 1768.2903 103.0965 -212652.2195 18387.8923 0.0000 0.0000 34599.0814 -155392.5534 300.0612 -189991.6348 -155298.2866 298.6349 -15.9497 16.3393 561866.1766 -0.1390 -0.1048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9625000 WRITING VELOCITIES TO RESTART FILE AT STEP 9625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9626000 75.3831 206.99 -155.028 206.991 -131.174 73.299 -155.028 73.2992 1.90827 GPRESSURE: 9626000 155.586 250.803 -75.6699 137.434 -132.599 47.421 -226.968 118.78 16.4175 PRESSAVG: 9626000 0.949549 -5.38102 1.72782 -5.38102 -8.86942 -7.30104 1.72785 -7.30107 12.0166 GPRESSAVG: 9626000 1.06876 -5.49714 2.13785 -4.75755 -8.93601 -7.19549 1.53969 -7.27686 11.8616 TIMING: 9626000 CPU: 25045, 0.002812/step Wall: 25045, 0.002812/step, 0.292136 hours remaining, 210.398438 MB of memory in use. ENERGY: 9626000 594.1620 1785.9336 1743.1281 98.6555 -212233.2293 18288.2449 0.0000 0.0000 34216.0432 -155507.0620 296.7393 -189723.1052 -155413.0470 298.7351 -17.9609 13.1348 563286.8459 1.3656 1.3315 PRESSURE: 9627000 -92.5258 24.5321 24.1733 24.5321 -0.0572115 -152.009 24.1728 -152.008 85.0863 GPRESSURE: 9627000 -69.9246 16.7656 -30.5168 -13.9969 -12.84 -178.234 9.48688 -88.9364 177.273 PRESSAVG: 9627000 -13.013 -6.22526 -14.6995 -6.22525 -14.3784 -9.98573 -14.6995 -9.98575 17.9653 GPRESSAVG: 9627000 -13.1057 -6.61206 -14.7417 -6.24673 -14.7565 -10.251 -14.6984 -9.98464 18.3056 TIMING: 9627000 CPU: 25047.6, 0.00257168/step Wall: 25047.6, 0.00257168/step, 0.266455 hours remaining, 210.398438 MB of memory in use. ENERGY: 9627000 622.5094 1739.4305 1741.0078 104.3240 -212419.9312 18396.2608 0.0000 0.0000 34393.2391 -155423.1597 298.2760 -189816.3988 -155327.3914 298.7819 -2.4989 31.5026 561928.7591 -3.1420 -3.1855 PRESSURE: 9628000 4.92487 43.2579 59.7083 43.2571 -101.736 3.49708 59.7085 3.49685 -68.0634 GPRESSURE: 9628000 4.2482 23.0347 -2.95751 18.7082 -40.0125 -15.4299 41.6984 103.441 -28.4472 PRESSAVG: 9628000 9.33055 -42.8211 2.75772 -42.8211 -2.44106 3.41304 2.75774 3.41301 0.0361315 GPRESSAVG: 9628000 9.20665 -42.6887 3.12686 -42.7664 -2.10297 3.58016 2.59067 3.46956 -0.0852192 TIMING: 9628000 CPU: 25050.1, 0.00257679/step Wall: 25050.1, 0.00257679/step, 0.266268 hours remaining, 210.398438 MB of memory in use. ENERGY: 9628000 625.2852 1817.4710 1745.8149 105.2621 -212198.2080 18287.1554 0.0000 0.0000 34532.4961 -155084.7233 299.4837 -189617.2194 -154996.8004 299.9591 -54.9581 -21.4038 562799.1467 2.3085 2.3395 LDB: ============= START OF LOAD BALANCING ============== 25054.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25054.2 LDB: =============== DONE WITH MIGRATION ================ 25054.2 LDB: ============= START OF LOAD BALANCING ============== 25054.4 LDB: Largest compute 5842 load 0.024502 is 20.5% of average load 0.119252 LDB: Average compute 0.001340 is 1.1% of average load 0.119252 LDB: TIME 25054.4 LOAD: AVG 0.119252 MAX 0.167513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.445 MB LDB: TIME 25054.4 LOAD: AVG 0.119252 MAX 0.167513 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.648 MB LDB: TIME 25054.4 LOAD: AVG 0.119252 MAX 0.167513 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.648 MB LDB: ============== END OF LOAD BALANCING =============== 25054.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25054.5 PRESSURE: 9629000 -77.0552 -7.58475 113.179 -7.58461 138.628 -125.849 113.179 -125.849 75.3104 GPRESSURE: 9629000 -62.6044 44.3919 46.7179 -60.3025 183.162 -57.9726 106.656 -138.31 110.38 PRESSAVG: 9629000 -48.8446 17.428 26.8528 17.4281 40.1702 11.0394 26.8528 11.0394 -4.89083 GPRESSAVG: 9629000 -48.6054 17.5328 26.6062 17.6102 40.1938 10.9497 26.8737 11.0672 -4.99923 TIMING: 9629000 CPU: 25052.7, 0.0025953/step Wall: 25052.7, 0.0025953/step, 0.26746 hours remaining, 210.582031 MB of memory in use. ENERGY: 9629000 595.8087 1749.0429 1746.4618 101.4932 -212233.9635 18241.3690 0.0000 0.0000 34740.0124 -155059.7755 301.2834 -189799.7879 -154964.3558 300.1815 45.6276 76.9793 562225.9708 -4.5217 -4.4703 PRESSURE: 9630000 221.123 -61.7708 -191.116 -61.7711 79.3295 124.088 -191.116 124.09 37.2806 GPRESSURE: 9630000 282.546 -82.8593 -233.131 -106.528 112.227 83.314 -131.554 150.99 37.4717 PRESSAVG: 9630000 11.3224 -5.56533 45.8412 -5.56535 -30.2176 6.79558 45.8413 6.7956 0.843165 GPRESSAVG: 9630000 11.1064 -5.37615 45.4658 -6.02171 -30.1191 6.74612 46.1468 6.97327 1.11997 TIMING: 9630000 CPU: 25055.3, 0.00258471/step Wall: 25055.3, 0.00258471/step, 0.265651 hours remaining, 210.582031 MB of memory 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 634.5934 1804.2337 1735.5595 97.3642 -212399.8306 18480.6094 0.0000 0.0000 34543.7688 -155103.7015 299.5815 -189647.4704 -155014.4711 299.7771 112.5776 144.0818 562069.7260 -6.0173 -5.9643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9630000 WRITING COORDINATES TO DCD FILE MD.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 -77.6414 80.1735 -17.3759 80.1749 -221.19 -204.177 -17.3769 -204.178 157.847 GPRESSURE: 9631000 -58.6317 49.1628 -63.6384 62.5838 -202.681 -93.2842 -74.4697 -85.2133 234.284 PRESSAVG: 9631000 6.09852 -4.45738 16.3187 -4.45737 2.82666 18.5709 16.3187 18.5709 13.8365 GPRESSAVG: 9631000 6.04612 -4.5073 16.6547 -4.42859 2.885 18.691 15.7633 18.5624 13.4836 TIMING: 9631000 CPU: 25057.9, 0.00261719/step Wall: 25057.9, 0.00261719/step, 0.268262 hours remaining, 210.582031 MB of memory in use. ENERGY: 9631000 562.3820 1728.1183 1738.4242 97.7760 -212083.4777 18152.7950 0.0000 0.0000 34561.4424 -155242.5397 299.7348 -189803.9821 -155152.2907 299.3889 -46.9947 -9.0096 563658.2934 7.5872 7.4716 PRESSURE: 9632000 -27.3367 124.486 0.48156 124.486 -80.4137 54.5868 0.481791 54.5863 -96.7209 GPRESSURE: 9632000 -13.6027 91.8604 86.3464 112.072 -55.8922 48.6338 -26.2119 74.8602 -44.9692 PRESSAVG: 9632000 14.0158 -19.5484 -0.550181 -19.5484 14.4541 5.11823 -0.550158 5.11824 -26.1984 GPRESSAVG: 9632000 13.8416 -19.5904 -0.340203 -19.3449 14.7018 4.85374 -0.26537 5.44155 -26.3279 TIMING: 9632000 CPU: 25060.5, 0.00258086/step Wall: 25060.5, 0.00258086/step, 0.263822 hours remaining, 210.582031 MB of memory in use. ENERGY: 9632000 589.2040 1804.8531 1709.3920 106.3228 -211997.4389 18057.5897 0.0000 0.0000 34418.5571 -155311.5201 298.4956 -189730.0772 -155216.1374 299.0642 -68.1571 -38.1547 561686.7513 0.7572 0.7385 LDB: ============= START OF LOAD BALANCING ============== 25064.6 LDB: ============== END OF LOAD BALANCING =============== 25064.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25064.6 LDB: ============= START OF LOAD BALANCING ============== 25064.8 LDB: Largest compute 5842 load 0.026110 is 21.9% of average load 0.119199 LDB: Average compute 0.001333 is 1.1% of average load 0.119199 LDB: TIME 25064.8 LOAD: AVG 0.119199 MAX 0.169268 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.375 MB LDB: TIME 25064.8 LOAD: AVG 0.119199 MAX 0.169268 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.445 MB LDB: TIME 25064.8 LOAD: AVG 0.119199 MAX 0.169268 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25064.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25064.8 PRESSURE: 9633000 -136.554 20.4968 116.975 20.4968 -58.5325 -147.678 116.975 -147.679 25.2759 GPRESSURE: 9633000 -27.1779 2.77505 26.658 89.9518 -57.8578 -219.841 90.8858 -101.593 16.5152 PRESSAVG: 9633000 -4.86929 24.4412 34.3699 24.4412 -11.336 -26.0024 34.3699 -26.0024 32.5704 GPRESSAVG: 9633000 -4.67106 24.3805 34.3507 24.2439 -11.6242 -25.6061 33.9136 -26.6739 32.6273 TIMING: 9633000 CPU: 25063.1, 0.00259019/step Wall: 25063.1, 0.00259019/step, 0.264056 hours remaining, 210.175781 MB of memory in use. ENERGY: 9633000 584.2894 1755.8838 1724.3394 102.4803 -212081.5545 18187.7115 0.0000 0.0000 34565.6852 -155161.1649 299.7715 -189726.8501 -155071.3185 299.6004 -56.6035 -22.8402 561698.2294 5.4550 5.4440 PRESSURE: 9634000 -379.834 23.4139 5.06903 23.4143 -574.813 -95.3009 5.06872 -95.2993 -293.257 GPRESSURE: 9634000 -360.469 12.914 -9.78621 33.0688 -512.875 -95.5239 20.1174 -54.41 -278.869 PRESSAVG: 9634000 -14.7649 12.5086 40.2084 12.5087 25.169 4.56035 40.2084 4.56032 -16.506 GPRESSAVG: 9634000 -14.6468 12.4601 40.3364 12.5491 25.3162 4.70345 40.5114 4.83792 -16.8601 TIMING: 9634000 CPU: 25065.7, 0.00256739/step Wall: 25065.7, 0.00256739/step, 0.261018 hours remaining, 210.378906 MB of memory in use. ENERGY: 9634000 597.2120 1787.0241 1709.2024 109.5943 -211723.4824 17640.9221 0.0000 0.0000 34480.8659 -155398.6616 299.0360 -189879.5275 -155302.9726 299.9010 -415.9681 -384.0709 561302.8558 -2.0340 -2.0635 PRESSURE: 9635000 86.8144 3.14093 70.8541 3.14163 -352.683 -116.083 70.854 -116.085 280.225 GPRESSURE: 9635000 148.066 65.2477 86.019 -61.1265 -275.027 -92.6397 136.459 -108.195 230.347 PRESSAVG: 9635000 47.0254 27.4759 -2.23612 27.4759 -72.6325 -18.4398 -2.23612 -18.4398 41.0686 GPRESSAVG: 9635000 46.907 27.6724 -2.07246 27.5448 -72.5469 -18.5691 -1.91987 -18.6011 41.0622 TIMING: 9635000 CPU: 25068.2, 0.00257058/step Wall: 25068.2, 0.00257058/step, 0.260628 hours remaining, 210.378906 MB of memory in use. ENERGY: 9635000 569.8680 1757.1709 1735.0937 112.2077 -212441.3297 18377.8598 0.0000 0.0000 34375.4907 -155513.6389 298.1221 -189889.1296 -155422.1882 299.0420 4.7853 34.4620 562613.5436 5.1538 5.1408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9635000 WRITING COORDINATES TO DCD FILE MD.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: 9636000 -168.949 -145.271 -14.3374 -145.271 41.2551 130.086 -14.3369 130.085 -125.127 GPRESSURE: 9636000 -138.85 -109.78 83.1927 -7.69862 46.4798 98.0057 -81.3613 256.917 -77.8424 PRESSAVG: 9636000 0.717169 18.9639 -6.5061 18.9639 -21.2458 -15.621 -6.50612 -15.6209 13.8593 GPRESSAVG: 9636000 0.596209 18.9117 -6.54827 18.9795 -21.3016 -15.5258 -7.13138 -15.3542 14.0151 TIMING: 9636000 CPU: 25070.8, 0.00259261/step Wall: 25070.8, 0.00259261/step, 0.262141 hours remaining, 210.378906 MB of memory in use. ENERGY: 9636000 583.1552 1754.9885 1759.3625 115.2760 -212008.6966 18053.2308 0.0000 0.0000 34279.9144 -155462.7693 297.2932 -189742.6837 -155369.6923 299.1337 -84.2738 -56.7377 560929.2446 -2.2231 -2.2301 LDB: ============= START OF LOAD BALANCING ============== 25074.9 LDB: ============== END OF LOAD BALANCING =============== 25074.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25074.9 LDB: ============= START OF LOAD BALANCING ============== 25075.1 LDB: Largest compute 5842 load 0.025087 is 21.0% of average load 0.119296 LDB: Average compute 0.001339 is 1.1% of average load 0.119296 LDB: TIME 25075.1 LOAD: AVG 0.119296 MAX 0.165209 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.664 MB LDB: TIME 25075.1 LOAD: AVG 0.119296 MAX 0.16521 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: TIME 25075.1 LOAD: AVG 0.119296 MAX 0.16521 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25075.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25075.1 PRESSURE: 9637000 101.046 -101.451 11.9292 -101.452 -110.18 20.9824 11.9282 20.9825 -258.748 GPRESSURE: 9637000 121.467 -95.0125 47.7989 -54.9249 -73.3703 28.444 25.8039 49.2347 -210.655 PRESSAVG: 9637000 42.929 17.3392 28.7718 17.3392 -9.13876 -18.612 28.7718 -18.612 -20.7191 GPRESSAVG: 9637000 42.9951 17.5606 28.7217 17.298 -8.89324 -18.7372 28.8032 -18.8743 -20.7121 TIMING: 9637000 CPU: 25073.4, 0.00259073/step Wall: 25073.4, 0.00259073/step, 0.261232 hours remaining, 211.921875 MB of memory in use. ENERGY: 9637000 559.6345 1753.4630 1726.5308 90.9975 -212711.0661 18185.1704 0.0000 0.0000 34672.7484 -155722.5216 300.7001 -190395.2699 -155629.0994 299.0355 -89.2942 -54.1860 561790.2649 4.3570 4.4632 PRESSURE: 9638000 35.9273 16.1615 -9.54893 16.1615 14.3077 -148.837 -9.54947 -148.837 -228.772 GPRESSURE: 9638000 65.7045 0.293686 18.402 78.9433 77.8276 -91.0743 -10.4333 -237.677 -216.457 PRESSAVG: 9638000 -8.65145 -26.4231 1.00627 -26.4231 13.8746 -13.4453 1.00629 -13.4453 5.98542 GPRESSAVG: 9638000 -8.62101 -25.9547 1.28368 -26.6263 13.7629 -13.3024 1.15488 -13.3668 5.98072 TIMING: 9638000 CPU: 25076, 0.00258559/step Wall: 25076, 0.00258559/step, 0.259995 hours remaining, 211.921875 MB of memory in use. ENERGY: 9638000 614.5589 1744.9349 1720.5819 117.6591 -212780.2685 18426.0313 0.0000 0.0000 34449.7637 -155706.7387 298.7662 -190156.5024 -155614.7675 298.7798 -59.5124 -24.3083 562294.2798 3.7362 3.7075 PRESSURE: 9639000 69.633 93.1621 -89.7134 93.1625 129.343 -49.3877 -89.7136 -49.3867 -118.723 GPRESSURE: 9639000 144.689 144.157 -153.39 -30.2735 147.744 56.5448 -75.2806 -151.555 -97.5592 PRESSAVG: 9639000 -12.5918 -17.9125 -27.0003 -17.9125 -16.2448 -15.9017 -27.0003 -15.9017 29.3408 GPRESSAVG: 9639000 -12.8494 -17.976 -27.2173 -17.9019 -16.3157 -16.2041 -27.2227 -15.8817 29.3117 TIMING: 9639000 CPU: 25078.6, 0.00258073/step Wall: 25078.6, 0.00258073/step, 0.25879 hours remaining, 211.921875 MB of memory in use. ENERGY: 9639000 573.6540 1815.6056 1719.9540 102.2308 -212735.2168 18319.6453 0.0000 0.0000 34669.7435 -155534.3834 300.6740 -190204.1269 -155437.5981 298.6540 26.7512 64.9579 559886.2763 0.1681 0.0489 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9640000 WRITING COORDINATES TO RESTART FILE AT STEP 9640000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9640000 -212.893 -236.089 -10.4721 -236.089 -1.32202 86.666 -10.4725 86.6665 24.4676 GPRESSURE: 9640000 -199.982 -204.512 25.6753 -262.427 16.7207 151.158 -45.6244 82.5521 103.833 PRESSAVG: 9640000 -6.67289 26.0589 8.3664 26.0589 -23.8675 25.2711 8.36642 25.2711 29.7441 GPRESSAVG: 9640000 -6.71022 25.5724 7.8603 26.5663 -23.8362 25.4323 8.30579 24.9686 29.8031 TIMING: 9640000 CPU: 25081.3, 0.00272229/step Wall: 25081.3, 0.00272229/step, 0.272229 hours remaining, 211.921875 MB of memory 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 599.1624 1752.4943 1716.5071 100.7751 -212155.1987 18113.3280 0.0000 0.0000 34209.6515 -155663.2802 296.6838 -189872.9317 -155573.9699 298.6266 -63.2492 -26.4762 563137.3937 -0.2654 -0.2478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9640000 WRITING VELOCITIES TO RESTART FILE AT STEP 9640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25085.4 LDB: ============== END OF LOAD BALANCING =============== 25085.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25085.4 LDB: ============= START OF LOAD BALANCING ============== 25085.6 LDB: Largest compute 5842 load 0.024036 is 20.2% of average load 0.119152 LDB: Average compute 0.001342 is 1.1% of average load 0.119152 LDB: TIME 25085.6 LOAD: AVG 0.119152 MAX 0.166923 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 25085.6 LOAD: AVG 0.119152 MAX 0.166923 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 25085.6 LOAD: AVG 0.119152 MAX 0.166923 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25085.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25085.6 PRESSURE: 9641000 -28.8349 -18.0195 161.307 -18.0191 -291.874 9.02182 161.307 9.0223 -242.71 GPRESSURE: 9641000 -30.6523 -51.4068 66.9374 4.41589 -238.641 41.5962 250.65 3.49709 -188.751 PRESSAVG: 9641000 6.54867 5.73225 13.4904 5.73221 -33.3744 16.6615 13.4905 16.6614 12.6783 GPRESSAVG: 9641000 6.95717 6.39856 13.8299 5.83188 -33.5187 16.4788 13.4777 16.3934 12.491 TIMING: 9641000 CPU: 25083.9, 0.00260971/step Wall: 25083.9, 0.00260971/step, 0.260246 hours remaining, 212.445312 MB of memory in use. ENERGY: 9641000 605.0651 1778.8586 1728.9197 114.2749 -212049.6267 17967.5268 0.0000 0.0000 34377.5150 -155477.4667 298.1396 -189854.9816 -155382.9639 298.2517 -187.8062 -152.6815 563481.1203 -4.7158 -4.6902 PRESSURE: 9642000 -191.191 -90.0258 16.3874 -90.0266 69.4525 -201.69 16.3877 -201.691 -8.61645 GPRESSURE: 9642000 -138.087 -55.4018 31.3313 -69.5117 111.937 -155.967 59.9641 -111.565 4.28186 PRESSAVG: 9642000 -7.52232 -20.9787 -27.3046 -20.9787 16.7402 20.7654 -27.3046 20.7654 -20.2869 GPRESSAVG: 9642000 -7.4621 -21.1693 -27.611 -21.226 16.8214 21.4521 -27.3588 21.0202 -20.2523 TIMING: 9642000 CPU: 25086.5, 0.00258583/step Wall: 25086.5, 0.00258583/step, 0.257146 hours remaining, 212.515625 MB of memory in use. ENERGY: 9642000 566.7788 1786.6169 1707.7260 95.4279 -212192.0925 18100.4615 0.0000 0.0000 34560.9942 -155374.0872 299.7309 -189935.0814 -155270.4293 299.0050 -43.4515 -7.2892 562236.0247 -3.6897 -3.6310 PRESSURE: 9643000 208.083 104.072 45.7834 104.072 222.169 69.2433 45.7839 69.2436 228.511 GPRESSURE: 9643000 220.79 110.628 87.7471 191.793 297.769 -31.4471 45.7903 78.0034 248.396 PRESSAVG: 9643000 -21.9185 10.597 -21.5896 10.597 21.7756 -3.90144 -21.5896 -3.90142 -15.0655 GPRESSAVG: 9643000 -22.2328 10.8049 -21.6177 10.3524 21.9927 -4.10824 -21.0864 -3.44834 -14.98 TIMING: 9643000 CPU: 25089.1, 0.00258586/step Wall: 25089.1, 0.00258586/step, 0.256431 hours remaining, 212.515625 MB of memory in use. ENERGY: 9643000 591.2717 1755.3856 1694.5596 103.1837 -212952.4595 18717.3531 0.0000 0.0000 34476.0282 -155614.6775 298.9940 -190090.7057 -155526.1996 299.2752 219.5877 255.6521 561638.0576 -5.0695 -5.0734 PRESSURE: 9644000 149.396 -91.4305 65.7538 -91.4293 141.586 87.5184 65.7543 87.5185 40.5131 GPRESSURE: 9644000 226.013 18.9975 59.7249 -99.6893 146.527 46.4941 135.845 44.7398 62.758 PRESSAVG: 9644000 28.2562 -5.52695 5.34589 -5.52693 -16.8773 28.893 5.34589 28.893 14.6509 GPRESSAVG: 9644000 28.2076 -5.74126 5.38574 -5.36442 -17.2016 28.7102 5.64559 28.512 14.9487 TIMING: 9644000 CPU: 25091.7, 0.00258245/step Wall: 25091.7, 0.00258245/step, 0.255376 hours remaining, 212.515625 MB of memory in use. ENERGY: 9644000 607.1923 1786.2955 1691.6574 106.4207 -212696.2736 18565.6750 0.0000 0.0000 34540.5703 -155398.4623 299.5537 -189939.0327 -155308.4755 298.5329 110.4984 145.0994 561420.9516 8.6766 8.6516 LDB: ============= START OF LOAD BALANCING ============== 25095.7 LDB: ============== END OF LOAD BALANCING =============== 25095.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25095.7 LDB: ============= START OF LOAD BALANCING ============== 25096 LDB: Largest compute 5842 load 0.023950 is 20.1% of average load 0.119228 LDB: Average compute 0.001340 is 1.1% of average load 0.119228 LDB: TIME 25096 LOAD: AVG 0.119228 MAX 0.168458 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.723 MB LDB: TIME 25096 LOAD: AVG 0.119228 MAX 0.168458 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: TIME 25096 LOAD: AVG 0.119228 MAX 0.168458 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25096 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25096 WRITING VELOCITIES TO RESTART FILE AT STEP 9645000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9645000 WRITING COORDINATES TO RESTART FILE AT STEP 9645000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9645000 -7.76044 31.3093 96.126 31.3092 -99.6271 82.7565 96.1257 82.7578 -81.3337 GPRESSURE: 9645000 -1.62604 -67.7839 107.039 110.121 -92.3407 9.0806 116.419 107.315 15.3215 PRESSAVG: 9645000 -9.9423 -8.49583 19.4574 -8.49584 -0.595017 -8.01296 19.4574 -8.01293 6.04025 GPRESSAVG: 9645000 -9.6745 -8.5066 18.8687 -8.44048 -0.44594 -7.85473 19.3612 -8.54313 5.83949 TIMING: 9645000 CPU: 25094.3, 0.00261973/step Wall: 25094.3, 0.00261973/step, 0.258334 hours remaining, 210.503906 MB of memory in use. ENERGY: 9645000 588.9291 1730.9102 1717.4741 95.1805 -212108.5851 18169.2402 0.0000 0.0000 34616.6942 -155190.1567 300.2139 -189806.8509 -155099.6041 299.9324 -62.9071 -26.2151 561262.9398 -1.4990 -1.4270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9645000 PRESSURE: 9646000 -68.2329 56.0698 47.5345 56.0699 -178.485 105.034 47.5349 105.034 150.431 GPRESSURE: 9646000 35.1394 -30.4849 33.8031 138.544 -148.228 78.5802 81.8471 132.036 109.903 PRESSAVG: 9646000 1.78844 -13.6521 37.3255 -13.6521 -2.21283 3.34283 37.3255 3.34285 1.44217 GPRESSAVG: 9646000 1.36645 -13.6484 37.9577 -13.6043 -2.17244 2.90071 37.4739 3.65585 1.55941 TIMING: 9646000 CPU: 25096.9, 0.00258211/step Wall: 25096.9, 0.00258211/step, 0.253907 hours remaining, 210.503906 MB of memory in use. ENERGY: 9646000 586.5537 1803.8364 1723.8392 98.3884 -212377.8888 18122.4632 0.0000 0.0000 34559.1298 -155483.6781 299.7147 -190042.8079 -155393.3585 299.7790 -32.0957 -1.0622 562751.0421 0.3393 0.2511 PRESSURE: 9647000 -75.6999 7.9617 -99.9014 7.96153 51.0015 73.6662 -99.9018 73.6652 70.1312 GPRESSURE: 9647000 -63.9099 74.7331 -162.265 -84.1605 96.912 140.964 -125.882 43.7073 110.902 PRESSAVG: 9647000 -22.8836 13.1782 -10.0804 13.1782 -2.17056 18.64 -10.0804 18.6401 25.097 GPRESSAVG: 9647000 -23.1041 13.6736 -10.9242 12.4306 -2.17182 19.1024 -9.6187 18.8048 25.3896 TIMING: 9647000 CPU: 25099.5, 0.00257834/step Wall: 25099.5, 0.00257834/step, 0.25282 hours remaining, 210.503906 MB of memory in use. ENERGY: 9647000 609.0149 1832.7788 1740.7429 103.0873 -211939.1109 18128.5889 0.0000 0.0000 34440.9951 -155083.9030 298.6902 -189524.8981 -154993.8438 299.2850 15.1442 47.9681 562634.2094 0.0143 0.0379 PRESSURE: 9648000 -28.4307 101.408 99.1417 101.408 -190.615 32.5454 99.1418 32.5441 -251.293 GPRESSURE: 9648000 39.0866 83.108 43.6583 168.96 -170.763 25.0765 77.74 16.1702 -241.821 PRESSAVG: 9648000 13.232 -26.1759 -6.81908 -26.1759 -4.65669 -42.4078 -6.81907 -42.4078 -2.59543 GPRESSAVG: 9648000 13.6297 -26.5758 -6.40921 -25.5583 -4.66243 -42.6704 -7.13131 -42.7677 -3.05366 TIMING: 9648000 CPU: 25102, 0.00257432/step Wall: 25102, 0.00257432/step, 0.251711 hours remaining, 210.503906 MB of memory in use. ENERGY: 9648000 619.0342 1750.4970 1750.0359 104.3129 -211840.2510 18051.9579 0.0000 0.0000 34424.1837 -155140.2295 298.5444 -189564.4131 -155040.6630 300.0880 -156.7796 -124.4989 564329.4459 1.9933 1.9712 LDB: ============= START OF LOAD BALANCING ============== 25106.1 LDB: ============== END OF LOAD BALANCING =============== 25106.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25106.1 LDB: ============= START OF LOAD BALANCING ============== 25106.3 LDB: Largest compute 5842 load 0.023546 is 19.8% of average load 0.119116 LDB: Average compute 0.001337 is 1.1% of average load 0.119116 LDB: TIME 25106.3 LOAD: AVG 0.119116 MAX 0.171352 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.668 MB LDB: TIME 25106.3 LOAD: AVG 0.119116 MAX 0.171352 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: TIME 25106.3 LOAD: AVG 0.119116 MAX 0.171352 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.738 MB LDB: ============== END OF LOAD BALANCING =============== 25106.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25106.3 PRESSURE: 9649000 258.088 -36.2472 46.0572 -36.2461 -24.86 169.728 46.0572 169.728 81.8882 GPRESSURE: 9649000 270.917 -70.531 1.91008 -108.883 -2.42843 176.177 143.993 147.933 137.776 PRESSAVG: 9649000 -4.71049 4.5876 -13.3255 4.58763 3.80753 -10.9645 -13.3256 -10.9645 8.3 GPRESSAVG: 9649000 -4.89949 4.59356 -12.6546 4.39636 3.59831 -10.7421 -13.9685 -11.0255 8.59946 TIMING: 9649000 CPU: 25104.6, 0.00259045/step Wall: 25104.6, 0.00259045/step, 0.252568 hours remaining, 211.160156 MB of memory in use. ENERGY: 9649000 568.3185 1811.1765 1751.1032 98.0107 -212033.3275 18282.9167 0.0000 0.0000 34399.8734 -155121.9283 298.3335 -189521.8017 -155033.0633 299.7472 105.0387 135.4213 560401.2157 2.4657 2.4328 PRESSURE: 9650000 -81.4975 -49.3288 -0.908962 -49.3284 211.824 -26.49 -0.907945 -26.4899 168.636 GPRESSURE: 9650000 -6.19905 -86.1456 30.026 -67.1763 224.258 98.389 -71.3928 -139.287 193.028 PRESSAVG: 9650000 7.89468 -46.2291 -10.4292 -46.2291 7.82496 23.5636 -10.4292 23.5636 -22.9275 GPRESSAVG: 9650000 7.52456 -46.3623 -10.9641 -46.3274 8.05965 23.1324 -10.2799 23.8173 -23.237 TIMING: 9650000 CPU: 25107.2, 0.00257591/step Wall: 25107.2, 0.00257591/step, 0.250436 hours remaining, 211.160156 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: 9650000 575.5809 1755.7245 1750.2993 101.1911 -212155.7062 18424.9137 0.0000 0.0000 34612.0355 -154935.9613 300.1735 -189547.9968 -154836.6514 299.7733 99.6541 137.0290 563360.5824 -2.4026 -2.5509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9650000 WRITING COORDINATES TO DCD FILE MD.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 -130.092 -59.1621 205.824 -59.1594 -234.656 87.2986 205.824 87.2979 -2.72005 GPRESSURE: 9651000 -112.261 -81.127 160.057 -5.68049 -165.552 64.6639 204.471 72.4236 13.5465 PRESSAVG: 9651000 -25.7652 4.38665 8.94702 4.38664 -5.49005 2.57482 8.94703 2.57477 24.8557 GPRESSAVG: 9651000 -25.5434 4.81566 9.64887 4.28693 -5.69069 2.98162 8.50578 2.72329 24.8719 TIMING: 9651000 CPU: 25110, 0.00281117/step Wall: 25110, 0.00281117/step, 0.272528 hours remaining, 211.285156 MB of memory in use. ENERGY: 9651000 598.6004 1787.4712 1729.9548 103.1386 -211669.1873 17844.7020 0.0000 0.0000 34696.6605 -154908.6597 300.9074 -189605.3202 -154818.4961 300.5060 -122.4894 -88.0888 561789.0791 -2.1332 -2.1207 PRESSURE: 9652000 -41.1868 -98.9043 80.8305 -98.9039 64.4644 106.804 80.8313 106.805 148.35 GPRESSURE: 9652000 44.1374 -182.108 42.7193 -32.4837 61.6093 55.1647 73.849 98.4366 159.205 PRESSAVG: 9652000 -15.4581 3.94159 12.8885 3.94161 2.83777 4.09946 12.8885 4.09945 15.9155 GPRESSAVG: 9652000 -15.4693 3.63655 12.453 4.12881 2.84867 3.75981 13.8403 4.06603 15.8007 TIMING: 9652000 CPU: 25112.6, 0.00257423/step Wall: 25112.6, 0.00257423/step, 0.248842 hours remaining, 211.285156 MB of memory in use. ENERGY: 9652000 614.6984 1835.0992 1713.2266 107.8942 -211990.7445 18196.4597 0.0000 0.0000 34559.2940 -154964.0725 299.7161 -189523.3665 -154873.4193 300.1538 57.2092 88.3173 562509.7065 1.0984 1.0600 LDB: ============= START OF LOAD BALANCING ============== 25116.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25116.6 LDB: =============== DONE WITH MIGRATION ================ 25116.6 LDB: ============= START OF LOAD BALANCING ============== 25116.9 LDB: Largest compute 5843 load 0.022443 is 18.8% of average load 0.119217 LDB: Average compute 0.001344 is 1.1% of average load 0.119217 LDB: TIME 25116.9 LOAD: AVG 0.119217 MAX 0.16662 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.191 MB LDB: TIME 25116.9 LOAD: AVG 0.119217 MAX 0.16662 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.191 MB LDB: TIME 25116.9 LOAD: AVG 0.119217 MAX 0.16662 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.191 MB LDB: ============== END OF LOAD BALANCING =============== 25116.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25116.9 PRESSURE: 9653000 412.095 0.286533 -43.9442 0.286033 45.3332 -147.683 -43.943 -147.682 211.329 GPRESSURE: 9653000 480.678 103.873 1.02251 -37.1296 15.9639 -120.702 -85.9453 -162.842 272.806 PRESSAVG: 9653000 30.7283 -13.5375 -3.05055 -13.5374 10.7599 2.81107 -3.05057 2.81104 -13.104 GPRESSAVG: 9653000 30.8976 -13.7924 -2.85839 -13.7119 10.6661 3.20966 -3.33751 2.45832 -13.2459 TIMING: 9653000 CPU: 25115.2, 0.00260435/step Wall: 25115.2, 0.00260435/step, 0.25103 hours remaining, 212.187500 MB of memory in use. ENERGY: 9653000 611.8424 1750.0740 1731.1813 107.4933 -212349.2582 18564.5274 0.0000 0.0000 34578.1212 -155006.0186 299.8794 -189584.1399 -154914.3879 300.0235 222.9191 256.4824 562227.3291 9.4614 9.4393 PRESSURE: 9654000 -111.782 -47.5036 -151.888 -47.5028 9.93435 17.1294 -151.889 17.1283 120.138 GPRESSURE: 9654000 -93.0899 -45.2851 -45.2912 -39.9873 43.5839 59.0416 -175.151 57.3201 167.532 PRESSAVG: 9654000 -10.111 -6.36732 14.196 -6.36732 -14.0688 7.70792 14.196 7.70791 33.213 GPRESSAVG: 9654000 -10.3278 -6.1307 14.3604 -6.61008 -13.9737 7.67001 14.1055 8.01976 33.2333 TIMING: 9654000 CPU: 25117.8, 0.00258588/step Wall: 25117.8, 0.00258588/step, 0.248532 hours remaining, 212.257812 MB of memory in use. ENERGY: 9654000 592.1577 1793.9789 1718.6988 101.0314 -212162.8096 18155.8357 0.0000 0.0000 34558.2498 -155242.8574 299.7071 -189801.1071 -155146.5359 300.1396 6.0968 39.3419 561874.9453 3.0111 2.9773 WRITING COORDINATES TO DCD FILE MD.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: 9655000 -125.556 -192.343 27.3831 -192.343 119.599 -140.054 27.383 -140.055 -180.822 GPRESSURE: 9655000 -101.472 -210.506 18.6556 -124.38 170.212 -102.812 -16.9001 -117.286 -167.137 PRESSAVG: 9655000 -7.9147 -2.44822 -18.7304 -2.4482 4.73704 1.91419 -18.7304 1.91413 -8.66482 GPRESSAVG: 9655000 -7.9061 -2.28204 -18.3958 -2.09289 4.93582 1.68133 -18.7994 2.02431 -8.89874 TIMING: 9655000 CPU: 25120.4, 0.00265553/step Wall: 25120.4, 0.00265553/step, 0.254488 hours remaining, 212.382812 MB of memory in use. ENERGY: 9655000 604.4194 1821.1455 1720.5556 106.3860 -211981.8493 18205.8932 0.0000 0.0000 34420.4403 -155103.0094 298.5119 -189523.4497 -155016.4090 299.9534 -62.2599 -32.7989 562941.7703 -3.9475 -3.9563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9655000 PRESSURE: 9656000 -66.0635 44.0686 -14.3637 44.0683 30.3327 131.878 -14.3634 131.876 -101.845 GPRESSURE: 9656000 -62.3591 77.5895 -10.7166 -12.164 79.1847 66.8161 -12.5492 103.884 -58.3246 PRESSAVG: 9656000 -0.0973431 -20.4563 26.604 -20.4563 -6.55216 7.03081 26.604 7.0308 27.2814 GPRESSAVG: 9656000 -0.271178 -20.7711 26.0167 -20.4572 -6.75041 6.77426 26.4178 7.37159 27.6714 TIMING: 9656000 CPU: 25123, 0.00258898/step Wall: 25123, 0.00258898/step, 0.247391 hours remaining, 212.382812 MB of memory in use. ENERGY: 9656000 598.1259 1780.4904 1741.0639 106.5938 -212237.4174 18324.1091 0.0000 0.0000 34523.6948 -155163.3395 299.4074 -189687.0343 -155069.5280 299.7197 -45.8586 -13.8330 563304.9808 6.8773 6.8833 LDB: ============= START OF LOAD BALANCING ============== 25127.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25127.1 LDB: =============== DONE WITH MIGRATION ================ 25127.1 LDB: ============= START OF LOAD BALANCING ============== 25127.3 LDB: Largest compute 5842 load 0.024438 is 20.5% of average load 0.119236 LDB: Average compute 0.001345 is 1.1% of average load 0.119236 LDB: TIME 25127.3 LOAD: AVG 0.119236 MAX 0.170342 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.473 MB LDB: TIME 25127.3 LOAD: AVG 0.119236 MAX 0.170342 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 25127.3 LOAD: AVG 0.119236 MAX 0.170342 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: ============== END OF LOAD BALANCING =============== 25127.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25127.3 PRESSURE: 9657000 -110.108 78.5072 -161.113 78.508 -54.0828 153.709 -161.113 153.709 -11.3839 GPRESSURE: 9657000 -66.6738 24.7849 -157.499 176.165 -32.9449 145.823 -98.9545 97.4709 15.3162 PRESSAVG: 9657000 -0.421969 5.52015 10.5997 5.52011 6.39454 8.32253 10.5997 8.32257 -19.8191 GPRESSAVG: 9657000 -0.526466 5.26187 10.7897 5.58986 6.34906 9.09802 10.7151 7.74096 -19.6758 TIMING: 9657000 CPU: 25125.6, 0.00259598/step Wall: 25125.6, 0.00259598/step, 0.247339 hours remaining, 211.472656 MB of memory in use. ENERGY: 9657000 598.7099 1814.7234 1725.6523 113.8304 -212019.8174 18042.5608 0.0000 0.0000 34478.0295 -155246.3110 299.0114 -189724.3405 -155154.0489 299.7023 -58.5249 -28.1008 560706.8160 -4.6155 -4.6177 PRESSURE: 9658000 140.933 -192.284 -41.5237 -192.284 -46.6873 38.5967 -41.5238 38.5968 -128.164 GPRESSURE: 9658000 155.49 -202.693 -53.2661 -189.033 -27.7432 -3.31465 28.6387 223.006 -51.6389 PRESSAVG: 9658000 -15.5159 -5.52805 5.21711 -5.52804 -9.43223 -14.6063 5.21712 -14.6064 28.7923 GPRESSAVG: 9658000 -15.267 -5.62797 4.52958 -5.23728 -9.27193 -14.9948 5.56506 -14.4575 28.6114 TIMING: 9658000 CPU: 25128.2, 0.00257939/step Wall: 25128.2, 0.00257939/step, 0.245042 hours remaining, 211.472656 MB of memory in use. ENERGY: 9658000 594.9254 1780.1305 1736.4738 112.9385 -212347.5354 18308.6512 0.0000 0.0000 34431.7249 -155382.6910 298.6098 -189814.4160 -155289.7319 299.5576 -11.3060 25.3692 561422.9722 1.2814 1.3575 PRESSURE: 9659000 -292.539 -68.8883 6.13451 -68.8875 -41.4006 20.8788 6.13423 20.8775 21.7273 GPRESSURE: 9659000 -182.24 -79.9815 44.4414 -118.76 -8.71941 -15.9641 6.91811 44.405 -19.7378 PRESSAVG: 9659000 12.3612 7.36497 46.103 7.365 9.45892 -2.86725 46.103 -2.86726 -13.1132 GPRESSAVG: 9659000 12.4352 7.78295 46.6674 6.92211 9.38851 -2.68766 45.9865 -2.90824 -13.2854 TIMING: 9659000 CPU: 25130.8, 0.00258417/step Wall: 25130.8, 0.00258417/step, 0.244778 hours remaining, 211.472656 MB of memory in use. ENERGY: 9659000 630.2432 1761.2788 1740.9650 94.0830 -212019.7168 18152.6079 0.0000 0.0000 34507.0245 -155133.5144 299.2628 -189640.5389 -155031.8615 299.5591 -104.0709 -70.2325 563377.2353 2.9023 2.8461 PRESSURE: 9660000 -70.6744 -52.4042 47.7917 -52.4038 74.4169 30.083 47.7909 30.0825 96.9237 GPRESSURE: 9660000 -32.6283 -28.3258 80.7388 -115.959 75.2428 45.2969 62.0859 37.1272 152.174 PRESSAVG: 9660000 -26.1086 -9.05615 -0.386065 -9.05611 26.7264 -11.5859 -0.386094 -11.5859 4.73046 GPRESSAVG: 9660000 -26.3634 -9.21081 -0.135515 -9.12069 26.7749 -11.7492 -0.403982 -11.5612 4.84411 TIMING: 9660000 CPU: 25133.4, 0.00258604/step Wall: 25133.4, 0.00258604/step, 0.244237 hours remaining, 211.472656 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: 9660000 636.6608 1776.2979 1746.7597 97.5158 -212512.7933 18474.9412 0.0000 0.0000 34590.9666 -155189.6513 299.9908 -189780.6179 -155104.4543 299.2449 33.5554 64.9295 561498.3041 1.7827 1.7519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9660000 WRITING COORDINATES TO DCD FILE MD.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 ============== 25137.4 LDB: ============== END OF LOAD BALANCING =============== 25137.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25137.4 LDB: ============= START OF LOAD BALANCING ============== 25137.7 LDB: Largest compute 5842 load 0.023485 is 19.7% of average load 0.119119 LDB: Average compute 0.001345 is 1.1% of average load 0.119119 LDB: TIME 25137.7 LOAD: AVG 0.119119 MAX 0.16815 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.117 MB LDB: TIME 25137.7 LOAD: AVG 0.119119 MAX 0.16815 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.117 MB LDB: TIME 25137.7 LOAD: AVG 0.119119 MAX 0.16815 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.117 MB LDB: ============== END OF LOAD BALANCING =============== 25137.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25137.7 PRESSURE: 9661000 -26.9232 -23.6026 -15.2157 -23.6029 17.1456 -60.6998 -15.2148 -60.6996 19.6535 GPRESSURE: 9661000 11.1866 -98.0209 -56.664 -27.984 46.8644 -34.9699 32.6491 -10.6901 56.2455 PRESSAVG: 9661000 -25.1751 19.8038 -5.25508 19.8038 18.5298 -18.2833 -5.25508 -18.2833 10.1206 GPRESSAVG: 9661000 -25.2739 19.4357 -5.49942 19.922 18.7606 -18.4468 -5.61881 -18.1775 10.0266 TIMING: 9661000 CPU: 25136, 0.00261434/step Wall: 25136, 0.00261434/step, 0.246183 hours remaining, 213.093750 MB of memory in use. ENERGY: 9661000 600.2227 1844.9731 1742.1247 99.5980 -212277.7327 18205.0571 0.0000 0.0000 34544.3033 -155241.4537 299.5861 -189785.7571 -155155.2782 299.8291 3.2919 38.0988 561356.9545 1.1584 1.1711 PRESSURE: 9662000 53.7796 -35.599 9.24445 -35.5979 -107.007 77.9751 9.24487 77.9749 119.29 GPRESSURE: 9662000 97.8694 -20.3485 -87.7025 -0.677357 -53.9335 23.7525 24.3961 95.0698 118.18 PRESSAVG: 9662000 -37.4103 4.23218 16.7346 4.23213 42.5921 -13.6668 16.7345 -13.6668 19.8223 GPRESSAVG: 9662000 -37.1224 4.79235 16.9521 4.13756 42.1947 -13.7875 16.7425 -13.555 20.1278 TIMING: 9662000 CPU: 25138.6, 0.00258374/step Wall: 25138.6, 0.00258374/step, 0.242585 hours remaining, 213.296875 MB of memory in use. ENERGY: 9662000 565.9095 1824.6640 1746.3828 102.9542 -212135.4274 18312.5312 0.0000 0.0000 34719.7126 -154863.2732 301.1074 -189582.9858 -154774.0814 300.2069 22.0207 54.0387 563501.1630 8.3347 8.4000 PRESSURE: 9663000 85.6674 -102.781 -255.968 -102.781 -64.7693 32.7005 -255.968 32.6997 -91.182 GPRESSURE: 9663000 94.7687 34.2046 -236.774 -144.618 -26.8512 100.041 -302.999 35.5433 -31.7133 PRESSAVG: 9663000 -3.48106 -18.8323 7.33175 -18.8323 -11.1338 -19.3184 7.33178 -19.3184 -3.22386 GPRESSAVG: 9663000 -3.51741 -19.1261 7.40278 -18.8631 -11.188 -19.0877 7.32885 -19.3538 -3.2304 TIMING: 9663000 CPU: 25141.2, 0.00258904/step Wall: 25141.2, 0.00258904/step, 0.242363 hours remaining, 213.296875 MB of memory in use. ENERGY: 9663000 609.6942 1755.6641 1721.5852 98.8170 -211709.1260 17988.4086 0.0000 0.0000 34504.7375 -155030.2194 299.2430 -189534.9569 -154940.4659 300.3401 -23.4280 12.0681 561745.7264 -5.9463 -5.9786 PRESSURE: 9664000 -153.793 -13.1968 102.426 -13.1983 201.22 4.42094 102.425 4.4208 -74.9275 GPRESSURE: 9664000 -62.813 -3.74295 9.47802 -49.3722 179.417 95.1496 138.14 -19.6667 -42.0674 PRESSAVG: 9664000 4.33843 4.80629 -18.9523 4.80637 2.92233 11.3437 -18.9524 11.3437 -21.8365 GPRESSAVG: 9664000 4.31229 4.90794 -19.4779 4.67988 2.89748 11.3455 -18.8719 11.6684 -21.8572 TIMING: 9664000 CPU: 25143.7, 0.0025869/step Wall: 25143.7, 0.0025869/step, 0.241444 hours remaining, 213.296875 MB of memory in use. ENERGY: 9664000 592.4704 1753.9537 1739.0920 106.1352 -212023.5416 18219.8988 0.0000 0.0000 34354.0090 -155257.9824 297.9358 -189611.9914 -155162.4148 299.8248 -9.1669 24.8456 561200.0288 -4.8586 -4.8825 LDB: ============= START OF LOAD BALANCING ============== 25147.8 LDB: ============== END OF LOAD BALANCING =============== 25147.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25147.8 LDB: ============= START OF LOAD BALANCING ============== 25148 LDB: Largest compute 5842 load 0.022790 is 19.1% of average load 0.119137 LDB: Average compute 0.001342 is 1.1% of average load 0.119137 LDB: TIME 25148 LOAD: AVG 0.119137 MAX 0.168778 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.449 MB LDB: TIME 25148 LOAD: AVG 0.119137 MAX 0.168778 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.652 MB LDB: TIME 25148 LOAD: AVG 0.119137 MAX 0.168778 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.652 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25148.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25148.1 PRESSURE: 9665000 20.3742 24.578 17.4535 24.5772 44.3061 6.1961 17.4539 6.19725 145.465 GPRESSURE: 9665000 55.4753 21.3579 -41.9522 -42.4883 97.4349 64.3564 122.112 -31.5388 149.545 PRESSAVG: 9665000 -17.0283 -1.02372 22.688 -1.02374 55.7668 -18.3755 22.688 -18.3755 -41.0755 GPRESSAVG: 9665000 -17.076 -0.79791 23.3598 -1.09655 55.8753 -18.5534 22.2148 -18.3813 -41.0311 TIMING: 9665000 CPU: 25146.3, 0.00260082/step Wall: 25146.3, 0.00260082/step, 0.24202 hours remaining, 210.785156 MB of memory in use. ENERGY: 9665000 562.7766 1761.3130 1725.8326 97.7117 -212618.8120 18317.3844 0.0000 0.0000 34824.0929 -155329.7007 302.0126 -190153.7936 -155233.0211 300.2096 70.0485 100.8185 559848.2603 -0.7790 -0.7439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9665000 WRITING COORDINATES TO DCD FILE MD.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 -112.166 73.2123 212.603 73.2112 -100.309 -101.903 212.603 -101.904 21.3482 GPRESSURE: 9666000 -95.2987 55.391 254.299 33.0208 -78.0949 -30.5874 188.142 -147.278 76.3806 PRESSAVG: 9666000 -34.3761 -3.24103 -22.7107 -3.2411 -1.68778 -1.60734 -22.7107 -1.60734 47.3899 GPRESSAVG: 9666000 -34.4449 -3.26282 -23.1603 -3.14031 -1.64206 -1.07583 -22.0559 -1.64431 47.2928 TIMING: 9666000 CPU: 25150.7, 0.00440236/step Wall: 25150.7, 0.00440236/step, 0.408441 hours remaining, 210.785156 MB of memory in use. ENERGY: 9666000 576.9255 1805.1446 1735.2829 97.8872 -211733.6075 18080.0813 0.0000 0.0000 34481.9060 -154956.3799 299.0450 -189438.2859 -154866.8877 299.6423 -63.7090 -32.3377 561594.8464 3.7753 3.7353 PRESSURE: 9667000 -130.649 41.1986 -160.373 41.1984 257.512 -178.637 -160.373 -178.635 -90.447 GPRESSURE: 9667000 -120.799 124.27 -128.027 -61.7139 332.451 -245.985 -125.29 -137.76 -72.2417 PRESSAVG: 9667000 -8.85483 0.332935 10.9647 0.332906 -7.58656 -8.45269 10.9647 -8.45268 42.6408 GPRESSAVG: 9667000 -8.85073 0.166623 10.9848 0.47045 -7.47036 -9.05933 10.75 -8.24602 42.5617 TIMING: 9667000 CPU: 25153.3, 0.00258624/step Wall: 25153.3, 0.00258624/step, 0.239227 hours remaining, 210.785156 MB of memory in use. ENERGY: 9667000 580.2095 1780.1578 1770.4626 96.8235 -212273.8691 18209.9197 0.0000 0.0000 34643.1740 -155193.1220 300.4436 -189836.2960 -155091.1878 300.0500 12.1385 46.4700 559627.9368 8.7331 8.7469 PRESSURE: 9668000 29.17 134.023 -85.6189 134.023 -355.15 -67.3417 -85.6198 -67.3416 -167.688 GPRESSURE: 9668000 23.3167 143.315 -99.4411 145.519 -265.777 -14.4227 21.2688 -73.8486 -159.358 PRESSAVG: 9668000 -7.59259 14.0875 24.8626 14.0875 2.69619 5.47107 24.8627 5.471 13.1728 GPRESSAVG: 9668000 -7.64934 14.0754 25.1198 13.5779 2.65525 5.58625 24.8335 5.46358 12.9619 TIMING: 9668000 CPU: 25155.9, 0.00257755/step Wall: 25155.9, 0.00257755/step, 0.237707 hours remaining, 210.785156 MB of memory in use. ENERGY: 9668000 591.9809 1770.2322 1748.5246 99.0441 -211710.1272 17948.7053 0.0000 0.0000 34554.0781 -154997.5620 299.6709 -189551.6402 -154905.5039 299.7714 -164.5559 -133.9395 562785.7952 2.7588 2.6559 LDB: ============= START OF LOAD BALANCING ============== 25159.9 LDB: ============== END OF LOAD BALANCING =============== 25159.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25159.9 LDB: ============= START OF LOAD BALANCING ============== 25160.2 LDB: Largest compute 5842 load 0.022691 is 19.0% of average load 0.119208 LDB: Average compute 0.001342 is 1.1% of average load 0.119208 LDB: TIME 25160.2 LOAD: AVG 0.119208 MAX 0.169436 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.355 MB LDB: TIME 25160.2 LOAD: AVG 0.119208 MAX 0.169436 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.375 MB LDB: TIME 25160.2 LOAD: AVG 0.119208 MAX 0.169436 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25160.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25160.2 PRESSURE: 9669000 143.492 2.05425 178.144 2.05428 -108.084 -117.697 178.144 -117.696 -100.999 GPRESSURE: 9669000 151.318 33.5448 225.981 -96.4747 -81.6523 -79.7376 151.413 -125.076 -29.0816 PRESSAVG: 9669000 34.1308 2.60616 5.34617 2.60617 -17.913 13.0998 5.34616 13.0998 -10.3592 GPRESSAVG: 9669000 34.1677 2.69324 5.02221 2.89222 -17.865 13.1577 5.26616 13.231 -10.7465 TIMING: 9669000 CPU: 25158.5, 0.00258596/step Wall: 25158.5, 0.00258596/step, 0.237765 hours remaining, 212.066406 MB of memory in use. ENERGY: 9669000 610.3974 1775.2861 1713.9888 102.9192 -212270.0619 18306.7564 0.0000 0.0000 34577.6532 -155183.0609 299.8753 -189760.7140 -155086.2160 299.9686 -21.8639 13.5280 562147.4350 1.9529 1.8521 PRESSURE: 9670000 -204.993 68.4011 143.895 68.4013 -69.9824 25.8199 143.896 25.8202 156.674 GPRESSURE: 9670000 -176.222 55.6721 25.2658 89.2371 -50.395 60.5024 201.915 26.411 216.187 PRESSAVG: 9670000 17.5054 26.3061 -28.1882 26.3061 -37.7081 11.4431 -28.1882 11.4431 28.0803 GPRESSAVG: 9670000 17.2148 26.1427 -28.0331 26.3598 -37.8509 11.2079 -28.0946 11.2549 28.5203 TIMING: 9670000 CPU: 25161.1, 0.00257479/step Wall: 25161.1, 0.00257479/step, 0.236022 hours remaining, 212.269531 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: 9670000 589.5754 1840.4048 1732.5668 104.0499 -212157.2407 18000.6894 0.0000 0.0000 34542.9456 -155347.0088 299.5743 -189889.9544 -155247.7233 299.8761 -39.4339 -3.4766 561095.5190 2.6259 2.6281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9670000 WRITING COORDINATES TO DCD FILE MD.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 -16.7071 19.756 -74.2228 19.7555 56.4546 108.938 -74.2224 108.939 275.186 GPRESSURE: 9671000 34.8243 -34.9744 -48.5292 -16.0071 125.293 70.5009 -121.861 219.844 272.704 PRESSAVG: 9671000 23.8897 24.2553 -6.99749 24.2553 -17.3628 11.4585 -6.99748 11.4584 1.43227 GPRESSAVG: 9671000 23.9994 24.2379 -6.73823 23.9124 -17.3081 11.6345 -7.05414 11.6492 1.44148 TIMING: 9671000 CPU: 25163.7, 0.00266205/step Wall: 25163.7, 0.00266205/step, 0.243281 hours remaining, 212.394531 MB of memory in use. ENERGY: 9671000 621.7396 1781.7297 1741.7277 91.0794 -212483.8794 18412.8980 0.0000 0.0000 34583.6438 -155251.0613 299.9273 -189834.7050 -155157.4622 299.7466 104.9778 144.2737 561080.6881 2.6531 2.7109 PRESSURE: 9672000 -13.3246 -9.03452 73.024 -9.03458 -96.3426 20.5867 73.0229 20.5859 -203.564 GPRESSURE: 9672000 -2.57216 39.5311 24.8481 -45.4054 -76.8652 -57.8168 10.6441 25.4676 -134.252 PRESSAVG: 9672000 -18.8583 26.5959 -21.2425 26.5959 -4.99556 14.5872 -21.2425 14.5872 33.856 GPRESSAVG: 9672000 -18.8399 27.2395 -21.8252 26.3959 -5.02955 14.4279 -20.7211 14.6619 33.4932 TIMING: 9672000 CPU: 25166.3, 0.00257883/step Wall: 25166.3, 0.00257883/step, 0.23496 hours remaining, 212.394531 MB of memory in use. ENERGY: 9672000 592.9606 1801.2366 1730.1737 96.3450 -212052.7208 17974.0668 0.0000 0.0000 34389.9756 -155467.9626 298.2477 -189857.9382 -155382.5868 299.7487 -104.4105 -71.2299 560179.4265 3.3340 3.2079 LDB: ============= START OF LOAD BALANCING ============== 25170.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25170.4 LDB: =============== DONE WITH MIGRATION ================ 25170.4 LDB: ============= START OF LOAD BALANCING ============== 25170.6 LDB: Largest compute 5842 load 0.022093 is 18.5% of average load 0.119264 LDB: Average compute 0.001337 is 1.1% of average load 0.119264 LDB: TIME 25170.6 LOAD: AVG 0.119264 MAX 0.172637 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.914 MB LDB: TIME 25170.6 LOAD: AVG 0.119264 MAX 0.172637 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: TIME 25170.6 LOAD: AVG 0.119264 MAX 0.172637 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25170.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25170.6 PRESSURE: 9673000 105.168 211.826 -148.134 211.826 290.568 -22.633 -148.134 -22.634 -92.2656 GPRESSURE: 9673000 167.128 144.268 -136.814 219.357 280.333 -52.9843 -135.331 48.218 -51.0056 PRESSAVG: 9673000 4.4627 -5.46437 -26.217 -5.46436 2.9077 19.8342 -26.217 19.8342 3.30804 GPRESSAVG: 9673000 4.45579 -5.71788 -25.6941 -4.99017 3.00744 19.6372 -26.8631 19.7924 3.3074 TIMING: 9673000 CPU: 25168.9, 0.00259931/step Wall: 25168.9, 0.00259931/step, 0.236104 hours remaining, 211.421875 MB of memory in use. ENERGY: 9673000 580.9468 1800.2870 1730.7417 108.5165 -212530.0251 18492.7542 0.0000 0.0000 34223.9666 -155592.8124 296.8080 -189816.7790 -155497.8401 298.7332 101.1567 132.1518 561777.3687 3.5595 3.5902 PRESSURE: 9674000 203.421 81.6321 -66.8182 81.6331 183.731 -175.104 -66.8181 -175.104 160.244 GPRESSURE: 9674000 192.962 94.5003 -29.0892 143.586 197.954 -85.9549 -48.6288 -151.245 254.039 PRESSAVG: 9674000 -4.01224 -0.46095 -10.3804 -0.460944 16.5229 -3.39991 -10.3804 -3.39993 -33.2571 GPRESSAVG: 9674000 -3.68233 -0.358405 -10.6215 -0.636509 16.4864 -2.81705 -10.1585 -3.83425 -33.4602 TIMING: 9674000 CPU: 25171.5, 0.00257701/step Wall: 25171.5, 0.00257701/step, 0.233363 hours remaining, 211.421875 MB of memory in use. ENERGY: 9674000 561.1143 1773.2547 1750.2129 91.0339 -212318.6980 18386.6741 0.0000 0.0000 34523.0831 -155233.3251 299.4021 -189756.4082 -155140.1410 298.7934 182.4652 214.9848 560873.7272 -6.9155 -6.8854 PRESSURE: 9675000 162.208 22.1622 -39.3617 22.1623 266.902 -134.406 -39.3616 -134.406 221.81 GPRESSURE: 9675000 182.028 54.4895 -43.7035 -10.4288 335.292 -111.738 66.5298 -134.134 235.708 PRESSAVG: 9675000 8.80408 -14.0055 31.1039 -14.0055 4.9867 25.3594 31.1039 25.3594 -3.52703 GPRESSAVG: 9675000 8.58675 -14.1859 31.3194 -14.057 5.04267 25.0842 31.1368 25.103 -3.32369 TIMING: 9675000 CPU: 25174.1, 0.00258444/step Wall: 25174.1, 0.00258444/step, 0.233318 hours remaining, 211.421875 MB of memory in use. ENERGY: 9675000 620.3295 1805.1122 1749.4173 99.1279 -212534.2685 18730.1551 0.0000 0.0000 34509.5385 -155020.5880 299.2846 -189530.1265 -154926.8405 299.8462 216.9734 251.0093 562047.7106 3.4213 3.4352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9675000 WRITING COORDINATES TO DCD FILE MD.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 -148.315 -94.2053 -24.812 -94.2058 -285.176 10.4638 -24.8125 10.4617 -98.7896 GPRESSURE: 9676000 -105.116 -164.235 26.8271 -13.9343 -217.474 -26.8047 52.9849 -56.7989 -109.54 PRESSAVG: 9676000 18.2152 14.2991 -14.9141 14.299 -11.5108 -13.728 -14.914 -13.728 4.65219 GPRESSAVG: 9676000 18.2854 14.6679 -14.8509 14.1173 -11.6331 -13.9358 -14.8199 -13.4256 4.72872 TIMING: 9676000 CPU: 25176.7, 0.00260101/step Wall: 25176.7, 0.00260101/step, 0.23409 hours remaining, 211.421875 MB of memory in use. ENERGY: 9676000 607.3738 1755.7456 1774.6745 108.9976 -212131.4492 18192.2643 0.0000 0.0000 34545.6712 -155146.7221 299.5980 -189692.3933 -155055.8218 299.8388 -177.4266 -144.0431 563228.0337 3.7855 3.7937 LDB: ============= START OF LOAD BALANCING ============== 25180.7 LDB: ============== END OF LOAD BALANCING =============== 25180.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25180.7 LDB: ============= START OF LOAD BALANCING ============== 25181 LDB: Largest compute 5842 load 0.021722 is 18.2% of average load 0.119191 LDB: Average compute 0.001345 is 1.1% of average load 0.119191 LDB: TIME 25181 LOAD: AVG 0.119191 MAX 0.169516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 25181 LOAD: AVG 0.119191 MAX 0.169516 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: TIME 25181 LOAD: AVG 0.119191 MAX 0.169516 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: ============== END OF LOAD BALANCING =============== 25181 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 PRESSURE: 9677000 -167.753 -90.7455 17.5848 -90.745 54.4405 -83.4701 17.5847 -83.4696 144.199 GPRESSURE: 9677000 -97.0929 -85.669 -75.1053 -6.07711 81.1461 -110.266 -1.89429 -50.8336 152.776 PRESSAVG: 9677000 -1.56973 1.10193 -22.319 1.10194 3.52398 -27.9097 -22.319 -27.9097 11.0703 GPRESSAVG: 9677000 -1.58418 0.698349 -22.4536 1.4074 3.44768 -27.6791 -22.2953 -28.0908 11.0811 TIMING: 9677000 CPU: 25179.3, 0.00259179/step Wall: 25179.3, 0.00259179/step, 0.232541 hours remaining, 212.835938 MB of memory in use. ENERGY: 9677000 592.7275 1788.9902 1732.9665 94.2526 -212080.8529 18083.7588 0.0000 0.0000 34410.8343 -155377.3230 298.4286 -189788.1573 -155279.4996 299.9515 10.2954 45.6097 561580.5256 4.3415 4.3149 PRESSURE: 9678000 55.0024 -59.4814 58.0649 -59.4824 1.98733 -128.609 58.0649 -128.611 72.3428 GPRESSURE: 9678000 43.9341 -113.049 94.1213 12.6987 80.1997 -146.016 33.6358 -28.4639 110.724 PRESSAVG: 9678000 6.93052 -15.4564 0.797213 -15.4565 -10.4723 11.5827 0.797205 11.5827 -5.03194 GPRESSAVG: 9678000 6.97925 -15.4747 0.919245 -15.3444 -10.3114 11.4374 0.796651 11.8008 -5.19359 TIMING: 9678000 CPU: 25181.9, 0.00258757/step Wall: 25181.9, 0.00258757/step, 0.231444 hours remaining, 212.835938 MB of memory in use. ENERGY: 9678000 587.6534 1767.6340 1745.1820 93.0300 -212385.6972 18162.1420 0.0000 0.0000 34300.8404 -155729.2153 297.4747 -190030.0557 -155635.5220 299.0060 43.1108 78.2860 560310.2218 -2.8579 -2.8419 PRESSURE: 9679000 -138.014 -114.426 -17.5986 -114.427 -240.9 74.9573 -17.5985 74.9575 107.993 GPRESSURE: 9679000 -67.3765 -138.711 63.7017 -38.1292 -193.246 70.8233 -131.695 119.08 94.3721 PRESSAVG: 9679000 20.0694 8.9579 12.5512 8.95791 -4.83022 21.7566 12.5512 21.7566 5.13683 GPRESSAVG: 9679000 20.2663 9.68627 12.7523 8.80266 -5.13006 21.3701 12.4171 22.3651 4.92208 TIMING: 9679000 CPU: 25184.4, 0.00257525/step Wall: 25184.4, 0.00257525/step, 0.229627 hours remaining, 212.835938 MB of memory in use. ENERGY: 9679000 573.6567 1725.2299 1748.7046 106.1320 -212237.2882 17994.9531 0.0000 0.0000 34770.8145 -155317.7976 301.5505 -190088.6120 -155227.3220 298.7743 -90.3069 -55.4169 561096.0978 6.7920 6.6861 PRESSURE: 9680000 122.494 -106.351 -51.6444 -106.352 173.33 -97.9406 -51.645 -97.9404 -12.4353 GPRESSURE: 9680000 193.305 -91.1557 -62.9656 -83.1934 225.176 -104.545 -7.25915 -125.877 -32.9343 PRESSAVG: 9680000 -31.2905 -13.0132 -24.2797 -13.0132 54.0772 1.49908 -24.2797 1.49903 -12.9358 GPRESSAVG: 9680000 -31.6003 -12.9213 -24.5064 -13.4256 54.1766 1.7554 -24.5261 0.85095 -12.5026 TIMING: 9680000 CPU: 25187, 0.00257605/step Wall: 25187, 0.00257605/step, 0.228982 hours remaining, 212.835938 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: 9680000 603.9453 1796.1651 1719.4628 95.8153 -212465.0798 18491.9794 0.0000 0.0000 34454.0446 -155303.6674 298.8033 -189757.7119 -155207.7820 299.4247 94.4630 128.5153 561506.7591 3.2836 3.3579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9680000 WRITING COORDINATES TO DCD FILE MD.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 ============== 25191.3 LDB: ============== END OF LOAD BALANCING =============== 25191.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25191.3 LDB: ============= START OF LOAD BALANCING ============== 25191.6 LDB: Largest compute 5842 load 0.022197 is 18.6% of average load 0.119245 LDB: Average compute 0.001341 is 1.1% of average load 0.119245 LDB: TIME 25191.6 LOAD: AVG 0.119245 MAX 0.170516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.91 MB LDB: TIME 25191.6 LOAD: AVG 0.119245 MAX 0.170516 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.91 MB LDB: TIME 25191.6 LOAD: AVG 0.119245 MAX 0.170516 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.91 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: 9681000 -175.7 97.8723 -132.773 97.8723 -155.605 30.9185 -132.774 30.9209 -162.051 GPRESSURE: 9681000 -123.088 122.224 -153.691 98.2759 -90.0438 -21.1294 -103.814 108.903 -174.852 PRESSAVG: 9681000 16.7842 -1.32097 -15.3266 -1.32097 11.1682 -39.0325 -15.3266 -39.0325 -21.8868 GPRESSAVG: 9681000 17.1241 -1.33726 -15.5661 -1.12075 10.9472 -38.6251 -14.8655 -39.306 -22.1298 TIMING: 9681000 CPU: 25189.9, 0.00286124/step Wall: 25189.9, 0.00286124/step, 0.253538 hours remaining, 211.097656 MB of memory in use. ENERGY: 9681000 627.2700 1861.4874 1735.7602 81.1470 -211715.8681 17842.5373 0.0000 0.0000 34558.2946 -155009.3716 299.7075 -189567.6663 -154916.0195 299.1239 -164.4521 -129.3278 561148.2813 2.0219 1.9805 PRESSURE: 9682000 -174.744 -7.79001 -239.636 -7.78947 -245.611 -26.1788 -239.636 -26.1775 -152.396 GPRESSURE: 9682000 -147.708 -22.2098 -292.118 79.5317 -177.577 -17.5302 -176.129 -37.5581 -152.843 PRESSAVG: 9682000 3.91711 -17.3432 -17.9629 -17.3432 15.4816 12.0173 -17.9629 12.0173 -12.7258 GPRESSAVG: 9682000 3.7464 -17.3367 -17.9714 -17.1308 15.4624 11.4883 -18.1097 12.4894 -12.6652 TIMING: 9682000 CPU: 25192.4, 0.00257407/step Wall: 25192.4, 0.00257407/step, 0.227377 hours remaining, 211.097656 MB of memory in use. ENERGY: 9682000 602.5151 1751.8505 1720.2193 110.1043 -211801.9611 17893.3091 0.0000 0.0000 34411.4006 -155312.5623 298.4335 -189723.9629 -155215.1268 299.7565 -190.9171 -159.3760 561892.5850 2.2243 2.1812 PRESSURE: 9683000 10.1444 -88.8537 -123.649 -88.8542 2.40207 -84.3669 -123.649 -84.369 -170.216 GPRESSURE: 9683000 36.5001 -101.813 -64.904 -101.273 3.18255 -20.7596 -153.711 -115.641 -104.342 PRESSAVG: 9683000 12.8417 3.30609 30.6096 3.30606 -19.0614 15.8827 30.6096 15.8827 5.36932 GPRESSAVG: 9683000 12.6956 2.93954 30.8895 3.57645 -19.1196 15.9848 30.7415 15.4372 5.41042 TIMING: 9683000 CPU: 25195, 0.00258175/step Wall: 25195, 0.00258175/step, 0.227338 hours remaining, 211.097656 MB of memory in use. ENERGY: 9683000 659.4357 1719.6442 1732.9684 91.4141 -212095.8271 18311.4293 0.0000 0.0000 34560.0125 -155020.9227 299.7224 -189580.9352 -154924.0809 299.4509 -52.5566 -21.5530 562580.7330 -0.2834 -0.3378 PRESSURE: 9684000 -138.141 135.15 40.2428 135.15 -211.161 -138.153 40.2425 -138.153 -194.543 GPRESSURE: 9684000 -149.379 174.376 56.8418 129.887 -105.343 -249.265 44.2499 -24.6316 -212.191 PRESSAVG: 9684000 10.7003 5.75834 1.28365 5.75833 -19.0967 -20.994 1.28364 -20.994 7.4846 GPRESSAVG: 9684000 10.4094 5.87444 1.05644 6.00096 -19.2639 -21.0344 1.27062 -20.176 7.54998 TIMING: 9684000 CPU: 25197.6, 0.00257778/step Wall: 25197.6, 0.00257778/step, 0.226272 hours remaining, 211.097656 MB of memory in use. ENERGY: 9684000 622.4232 1856.2363 1718.3674 98.9394 -212315.0317 18090.6378 0.0000 0.0000 34504.3959 -155424.0318 299.2400 -189928.4277 -155333.5788 299.5097 -181.2815 -155.6378 561505.8688 -0.3039 -0.4348 LDB: ============= START OF LOAD BALANCING ============== 25201.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25201.6 LDB: =============== DONE WITH MIGRATION ================ 25201.6 LDB: ============= START OF LOAD BALANCING ============== 25201.9 LDB: Largest compute 5842 load 0.023493 is 19.7% of average load 0.119256 LDB: Average compute 0.001332 is 1.1% of average load 0.119256 LDB: TIME 25201.9 LOAD: AVG 0.119256 MAX 0.173941 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 25201.9 LOAD: AVG 0.119256 MAX 0.173941 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 25201.9 LOAD: AVG 0.119256 MAX 0.173941 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB 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: 9685000 -76.2084 -52.0305 -49.8853 -52.0312 175.715 -78.5934 -49.8836 -78.5919 325.031 GPRESSURE: 9685000 5.76162 -65.3458 -17.91 -55.8598 175.756 -73.1928 -31.6823 -41.8552 352.929 PRESSAVG: 9685000 -15.6046 4.84676 -25.7315 4.84685 -8.19161 -24.2402 -25.7315 -24.2402 14.356 GPRESSAVG: 9685000 -15.607 4.99144 -25.391 4.22454 -8.15055 -23.8854 -25.7607 -24.8095 14.2959 TIMING: 9685000 CPU: 25200.2, 0.00259121/step Wall: 25200.2, 0.00259121/step, 0.226731 hours remaining, 211.355469 MB of memory in use. ENERGY: 9685000 602.9418 1793.3844 1747.3781 108.4661 -212912.1520 18578.9400 0.0000 0.0000 34404.4775 -155676.5642 298.3735 -190081.0417 -155583.4982 298.8023 141.5125 178.1491 560225.4344 -3.1467 -3.1539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9685000 WRITING COORDINATES TO DCD FILE MD.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 70.9142 134.384 -118.901 134.383 105.263 -209.913 -118.902 -209.912 -172.424 GPRESSURE: 9686000 97.9333 84.3076 -44.9339 153.457 142.184 -169.75 -119.827 -212.245 -135.919 PRESSAVG: 9686000 -14.8829 6.30331 -7.76281 6.30329 28.2417 -13.5139 -7.76283 -13.5139 -15.9059 GPRESSAVG: 9686000 -14.8552 6.38767 -8.29785 6.34783 28.1854 -13.4893 -7.75299 -13.0308 -15.7715 TIMING: 9686000 CPU: 25202.8, 0.00265639/step Wall: 25202.8, 0.00265639/step, 0.231696 hours remaining, 211.480469 MB of memory in use. ENERGY: 9686000 592.8260 1724.7371 1739.3587 96.4316 -212745.6052 18415.3130 0.0000 0.0000 34392.0373 -155784.9016 298.2656 -190176.9389 -155686.7944 298.1195 1.2514 34.7325 560665.1513 -0.8490 -0.8138 PRESSURE: 9687000 -146.606 40.429 22.081 40.4293 -138.208 -102.248 22.0816 -102.249 -131.305 GPRESSURE: 9687000 -116.4 10.3685 -12.1273 -35.7838 -113.662 -68.0202 6.16122 -180.45 -87.8697 PRESSAVG: 9687000 10.2992 12.2251 15.0835 12.2251 34.1873 -31.3678 15.0835 -31.3677 -20.3822 GPRESSAVG: 9687000 10.4809 12.1126 15.2399 11.9628 33.9662 -31.3489 14.9637 -31.6943 -20.3638 TIMING: 9687000 CPU: 25205.4, 0.00257901/step Wall: 25205.4, 0.00257901/step, 0.224231 hours remaining, 211.480469 MB of memory in use. ENERGY: 9687000 565.2627 1780.9300 1753.3929 97.9687 -212067.6509 18042.5732 0.0000 0.0000 34493.3574 -155334.1659 299.1443 -189827.5234 -155246.2097 299.0152 -138.7065 -105.9772 561406.6127 8.0348 8.0277 PRESSURE: 9688000 -43.7955 -21.8807 -172.259 -21.8813 -172.964 110.649 -172.257 110.647 -4.84122 GPRESSURE: 9688000 -19.6107 70.9611 -179.574 4.41179 -156.877 146.92 -112.971 65.2516 63.5088 PRESSAVG: 9688000 16.1415 -30.0167 19.8894 -30.0167 4.83594 28.5724 19.8894 28.5724 7.95309 GPRESSAVG: 9688000 16.0936 -30.1813 19.8521 -29.7057 4.97369 28.4702 19.7283 28.3326 7.95169 TIMING: 9688000 CPU: 25208, 0.00257906/step Wall: 25208, 0.00257906/step, 0.223518 hours remaining, 211.480469 MB of memory in use. ENERGY: 9688000 613.4512 1770.7653 1741.2264 101.5575 -212671.1579 18305.2996 0.0000 0.0000 34680.7322 -155458.1256 300.7693 -190138.8578 -155363.2553 299.2887 -73.8668 -37.6596 562753.4882 9.6435 9.6730 LDB: ============= START OF LOAD BALANCING ============== 25212 LDB: ============== END OF LOAD BALANCING =============== 25212 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25212 LDB: ============= START OF LOAD BALANCING ============== 25212.3 LDB: Largest compute 5842 load 0.022707 is 19.0% of average load 0.119274 LDB: Average compute 0.001335 is 1.1% of average load 0.119274 LDB: TIME 25212.3 LOAD: AVG 0.119274 MAX 0.173458 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.953 MB LDB: TIME 25212.3 LOAD: AVG 0.119274 MAX 0.173458 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.969 MB LDB: TIME 25212.3 LOAD: AVG 0.119274 MAX 0.173458 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25212.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25212.3 PRESSURE: 9689000 136.408 -39.1616 6.02647 -39.1619 64.6649 8.89716 6.02695 8.89729 85.5939 GPRESSURE: 9689000 209.777 -125.971 30.7402 33.4869 61.9923 63.9584 -57.4287 38.3457 110.958 PRESSAVG: 9689000 -15.5094 10.8603 11.2085 10.8603 33.8863 14.1074 11.2085 14.1074 -38.83 GPRESSAVG: 9689000 -15.4001 10.8052 11.2884 10.5384 33.7453 13.7048 11.558 14.5003 -38.7435 TIMING: 9689000 CPU: 25210.6, 0.00258763/step Wall: 25210.6, 0.00258763/step, 0.223543 hours remaining, 211.152344 MB of memory in use. ENERGY: 9689000 614.5498 1731.5953 1702.0930 107.7433 -213123.5473 18461.8471 0.0000 0.0000 34693.9109 -155811.8080 300.8836 -190505.7188 -155714.9431 298.4662 95.5557 127.5758 560006.4655 -6.8177 -6.7994 PRESSURE: 9690000 -276.277 -212.97 3.8181 -212.971 -107.867 139.469 3.81749 139.47 -89.4381 GPRESSURE: 9690000 -196.738 -188.222 -97.4306 -171.783 -58.1509 105.985 96.6776 201.815 -120.706 PRESSAVG: 9690000 -19.5649 -8.60453 6.98202 -8.60452 -20.0256 6.07457 6.98201 6.07458 44.5693 GPRESSAVG: 9690000 -19.5899 -8.57549 6.81681 -8.34365 -19.9757 6.31966 7.16536 5.95691 44.3568 TIMING: 9690000 CPU: 25213.2, 0.00256583/step Wall: 25213.2, 0.00256583/step, 0.220947 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: 9690000 599.2542 1798.2374 1736.7194 105.6348 -212061.8182 17973.2512 0.0000 0.0000 34365.6049 -155483.1164 298.0363 -189848.7212 -155392.4930 298.4952 -157.8606 -125.1983 563380.7560 1.6596 1.5971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9690000 WRITING COORDINATES TO DCD FILE MD.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 -207.917 -4.98253 -161.26 -4.98189 256.612 -58.7132 -161.26 -58.7126 -277.829 GPRESSURE: 9691000 -194.818 4.09215 -19.4407 -58.8201 278.506 -72.2466 -169.297 -13.7127 -221.757 PRESSAVG: 9691000 -38.8033 -19.8665 22.7157 -19.8665 3.70622 -10.6922 22.7157 -10.6922 28.5782 GPRESSAVG: 9691000 -38.9856 -20.1976 23.1517 -20.1758 3.93607 -10.8317 22.5112 -10.3277 28.5393 TIMING: 9691000 CPU: 25215.7, 0.00258598/step Wall: 25215.7, 0.00258598/step, 0.221963 hours remaining, 211.355469 MB of memory in use. ENERGY: 9691000 635.4914 1806.0537 1708.9298 104.8608 -212476.2676 18133.7052 0.0000 0.0000 34583.5901 -155503.6366 299.9268 -190087.2267 -155414.6847 298.3229 -76.3776 -46.0231 561015.5876 -2.1730 -2.1701 PRESSURE: 9692000 134.426 15.439 8.11234 15.4388 103.664 38.6318 8.11186 38.6323 93.2471 GPRESSURE: 9692000 133.171 90.0712 12.612 -20.7872 189.166 -75.8557 24.7993 86.0572 130.006 PRESSAVG: 9692000 -31.3393 -57.556 14.9835 -57.556 1.54222 4.37025 14.9835 4.37021 36.6343 GPRESSAVG: 9692000 -31.2587 -57.7475 14.7356 -57.6605 1.55262 4.29081 15.2265 4.10687 36.6272 TIMING: 9692000 CPU: 25218.3, 0.00258053/step Wall: 25218.3, 0.00258053/step, 0.220779 hours remaining, 211.355469 MB of memory in use. ENERGY: 9692000 570.8338 1859.4441 1726.6980 108.1343 -212549.7092 18371.4424 0.0000 0.0000 34520.8084 -155392.3482 299.3824 -189913.1566 -155303.0760 299.0942 110.4457 150.7812 560618.0560 2.2791 2.3071 LDB: ============= START OF LOAD BALANCING ============== 25222.4 LDB: ============== END OF LOAD BALANCING =============== 25222.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25222.4 LDB: ============= START OF LOAD BALANCING ============== 25222.6 LDB: Largest compute 5842 load 0.022270 is 18.7% of average load 0.119250 LDB: Average compute 0.001334 is 1.1% of average load 0.119250 LDB: TIME 25222.6 LOAD: AVG 0.11925 MAX 0.167497 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.711 MB LDB: TIME 25222.6 LOAD: AVG 0.11925 MAX 0.167497 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: TIME 25222.6 LOAD: AVG 0.11925 MAX 0.167497 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25222.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25222.6 PRESSURE: 9693000 -198.757 -50.6028 -49.2103 -50.6017 -111.308 91.8977 -49.2109 91.8966 -296.489 GPRESSURE: 9693000 -168.542 -4.39366 -17.8987 -97.9284 -96.6635 66.2918 -6.52679 128.489 -250.307 PRESSAVG: 9693000 12.3446 -0.878383 0.569153 -0.878373 -38.658 -16.2255 0.56917 -16.2255 27.5575 GPRESSAVG: 9693000 12.6373 -1.22138 0.946183 -0.34935 -38.7315 -16.3021 0.496842 -16.3634 27.2883 TIMING: 9693000 CPU: 25220.9, 0.00258599/step Wall: 25220.9, 0.00258599/step, 0.220527 hours remaining, 212.894531 MB of memory in use. ENERGY: 9693000 619.5254 1791.8492 1715.6874 103.7701 -212166.5396 18034.5141 0.0000 0.0000 34522.5059 -155378.6876 299.3971 -189901.1935 -155286.1558 298.5816 -202.1848 -171.8372 562999.7950 0.4147 0.3980 PRESSURE: 9694000 45.2395 -21.4274 23.7409 -21.4275 73.9383 -10.9035 23.7411 -10.9046 -234.724 GPRESSURE: 9694000 1.28516 1.27691 83.3121 -100.545 159.535 -39.509 -33.072 39.395 -175.452 PRESSAVG: 9694000 18.1483 15.311 -3.24664 15.3109 -2.69003 -3.25662 -3.24665 -3.25662 -21.4112 GPRESSAVG: 9694000 17.6644 15.2753 -2.91238 15.4079 -2.27818 -3.24053 -2.98272 -3.45006 -21.3265 TIMING: 9694000 CPU: 25223.5, 0.00257339/step Wall: 25223.5, 0.00257339/step, 0.218738 hours remaining, 212.964844 MB of memory in use. ENERGY: 9694000 612.1026 1753.4054 1727.5924 96.2142 -212071.1719 18221.8680 0.0000 0.0000 34532.9225 -155127.0667 299.4874 -189659.9892 -155032.2471 299.4404 -38.5154 -4.8772 562628.5684 -1.9843 -1.9801 PRESSURE: 9695000 12.1797 -59.1868 -5.56493 -59.1882 -214.525 -28.2447 -5.56592 -28.2442 -54.4714 GPRESSURE: 9695000 20.5164 0.430346 23.1121 -104.73 -167.764 -21.7294 67.9296 -48.7133 -22.4395 PRESSAVG: 9695000 -5.08928 -11.9929 18.2217 -11.9929 35.6999 -11.6976 18.2217 -11.6975 -8.01702 GPRESSAVG: 9695000 -4.96408 -11.6711 17.9809 -12.0675 35.8533 -11.8593 18.0321 -11.564 -8.02027 TIMING: 9695000 CPU: 25226.1, 0.00257176/step Wall: 25226.1, 0.00257176/step, 0.217885 hours remaining, 212.964844 MB of memory in use. ENERGY: 9695000 626.9650 1823.2132 1733.3755 100.9056 -212274.2248 18136.8798 0.0000 0.0000 34778.9166 -155073.9690 301.6208 -189852.8856 -154986.3232 299.8002 -85.6057 -56.5624 561999.1101 7.5312 7.6230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9695000 WRITING COORDINATES TO DCD FILE MD.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 -112.357 46.5284 87.9232 46.5282 -6.16962 -31.4408 87.9235 -31.4418 -145.728 GPRESSURE: 9696000 -58.3592 42.6571 56.0625 83.5821 -23.812 -12.5312 99.0998 -68.0585 -82.1854 PRESSAVG: 9696000 9.21286 2.39269 -26.0991 2.39268 -16.7977 -1.42129 -26.0991 -1.42132 25.7422 GPRESSAVG: 9696000 9.2402 1.94111 -26.7231 2.36342 -16.7474 -1.12509 -25.9783 -1.59265 25.7456 TIMING: 9696000 CPU: 25228.7, 0.00260127/step Wall: 25228.7, 0.00260127/step, 0.219663 hours remaining, 212.964844 MB of memory in use. ENERGY: 9696000 610.5962 1824.2621 1736.4624 97.3902 -212047.7856 18174.6156 0.0000 0.0000 34612.3498 -154992.1095 300.1762 -189604.4593 -154900.1483 299.9330 -88.0849 -54.7855 562672.0284 6.0524 6.0795 LDB: ============= START OF LOAD BALANCING ============== 25232.7 LDB: ============== END OF LOAD BALANCING =============== 25232.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25232.7 LDB: ============= START OF LOAD BALANCING ============== 25233 LDB: Largest compute 5842 load 0.022720 is 19.1% of average load 0.119202 LDB: Average compute 0.001338 is 1.1% of average load 0.119202 LDB: TIME 25233 LOAD: AVG 0.119202 MAX 0.170806 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.539 MB LDB: TIME 25233 LOAD: AVG 0.119202 MAX 0.170806 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: TIME 25233 LOAD: AVG 0.119202 MAX 0.170806 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.543 MB LDB: ============== END OF LOAD BALANCING =============== 25233 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25233 PRESSURE: 9697000 211.871 -64.5863 38.667 -64.5858 171.867 206.621 38.6669 206.621 -28.6511 GPRESSURE: 9697000 274.671 -66.1632 67.463 -86.6877 149.004 143.97 56.1838 254.062 41.0824 PRESSAVG: 9697000 5.20162 -4.3601 -17.8569 -4.3601 -4.07558 18.6471 -17.8569 18.647 -11.8288 GPRESSAVG: 9697000 4.96577 -3.82418 -17.4822 -4.56685 -3.96563 18.531 -17.5341 18.9788 -11.7436 TIMING: 9697000 CPU: 25231.3, 0.00259463/step Wall: 25231.3, 0.00259463/step, 0.218381 hours remaining, 210.585938 MB of memory in use. ENERGY: 9697000 622.4666 1780.9539 1740.0268 106.7584 -212253.9945 18460.9428 0.0000 0.0000 34346.9088 -155195.9372 297.8742 -189542.8460 -155104.1180 299.4965 118.3621 154.9189 561293.7444 -3.5676 -3.5812 PRESSURE: 9698000 89.4869 58.301 149.902 58.2998 -198.748 23.2812 149.902 23.2831 94.7508 GPRESSURE: 9698000 90.8907 71.2008 133.49 78.8431 -118.882 -32.8808 235.081 32.3828 114.008 PRESSAVG: 9698000 28.0708 -24.703 11.8915 -24.7029 0.709127 -15.6805 11.8915 -15.6805 -20.3911 GPRESSAVG: 9698000 28.1415 -24.8747 12.112 -24.3994 0.64112 -16.048 11.7097 -15.4958 -20.5561 TIMING: 9698000 CPU: 25233.8, 0.00258039/step Wall: 25233.8, 0.00258039/step, 0.216466 hours remaining, 210.585938 MB of memory in use. ENERGY: 9698000 612.4209 1782.2237 1752.5478 108.4208 -212266.9851 18464.3281 0.0000 0.0000 34296.6776 -155250.3661 297.4386 -189547.0438 -155155.8513 299.3565 -4.8368 28.6723 562974.4382 2.7963 2.7422 PRESSURE: 9699000 -1.41181 -65.313 1.00779 -65.3119 -15.097 -92.8167 1.00776 -92.8173 -145.534 GPRESSURE: 9699000 25.6728 22.8776 2.24787 -140.975 2.59642 -80.7705 -29.4874 -174.759 -82.9177 PRESSAVG: 9699000 5.40071 -2.97502 3.55959 -2.975 -36.175 -13.8334 3.5596 -13.8334 11.7472 GPRESSAVG: 9699000 5.43562 -3.25334 3.03033 -3.05303 -36.4149 -13.2872 3.83927 -13.9047 12.2702 TIMING: 9699000 CPU: 25236.4, 0.00256501/step Wall: 25236.4, 0.00256501/step, 0.214463 hours remaining, 210.585938 MB of memory in use. ENERGY: 9699000 608.3959 1801.6120 1722.8970 103.2939 -212800.6173 18500.8746 0.0000 0.0000 34314.9546 -155748.5892 297.5971 -190063.5438 -155661.8734 298.4940 -54.0144 -18.2162 562583.4287 -6.3424 -6.2364 PRESSURE: 9700000 -227.393 -110.319 21.0482 -110.319 -35.3852 9.50435 21.048 9.50338 -189.624 GPRESSURE: 9700000 -173.976 -82.6009 59.6164 -117.285 -40.2013 -65.8338 -1.29238 12.602 -144.101 PRESSAVG: 9700000 16.2672 -16.0827 29.6632 -16.0827 -9.25184 15.3006 29.6632 15.3005 -28.0577 GPRESSAVG: 9700000 16.036 -15.9669 29.8852 -16.3494 -9.07991 15.4546 28.9766 14.9526 -27.9047 TIMING: 9700000 CPU: 25239, 0.00257713/step Wall: 25239, 0.00257713/step, 0.214761 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: 9700000 648.3828 1830.7934 1741.6770 94.1539 -211984.6791 17949.4019 0.0000 0.0000 34150.2732 -155569.9968 296.1689 -189720.2701 -155484.6890 298.1650 -150.8008 -119.4258 562546.2997 -7.0141 -6.9829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9700000 WRITING COORDINATES TO DCD FILE MD.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 ============== 25243.1 LDB: ============== END OF LOAD BALANCING =============== 25243.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25243.1 LDB: ============= START OF LOAD BALANCING ============== 25243.4 LDB: Largest compute 5842 load 0.021767 is 18.2% of average load 0.119325 LDB: Average compute 0.001337 is 1.1% of average load 0.119325 LDB: TIME 25243.4 LOAD: AVG 0.119325 MAX 0.169264 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.098 MB LDB: TIME 25243.4 LOAD: AVG 0.119325 MAX 0.169264 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: TIME 25243.4 LOAD: AVG 0.119325 MAX 0.169264 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.301 MB LDB: ============== END OF LOAD BALANCING =============== 25243.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25243.4 PRESSURE: 9701000 -14.853 56.3761 20.4939 56.3759 -16.0218 46.7591 20.4946 46.7587 -45.2824 GPRESSURE: 9701000 7.27103 116.31 20.3697 9.37513 -0.828009 90.085 37.2578 36.2278 3.53484 PRESSAVG: 9701000 24.97 20.8016 13.3267 20.8016 17.2224 4.85081 13.3267 4.85085 -22.0399 GPRESSAVG: 9701000 24.9926 21.0696 13.3629 20.9617 17.3369 4.54536 13.9463 5.70864 -22.1736 TIMING: 9701000 CPU: 25241.7, 0.00267895/step Wall: 25241.7, 0.00267895/step, 0.222502 hours remaining, 210.847656 MB of memory in use. ENERGY: 9701000 590.0313 1755.7458 1697.9944 96.2193 -212152.1899 18144.8798 0.0000 0.0000 34566.9499 -155300.3696 299.7825 -189867.3194 -155214.8768 298.9719 -25.3857 3.3260 561732.7761 6.7175 6.7186 PRESSURE: 9702000 10.9693 214.678 55.1694 214.677 -81.3469 144.548 55.1687 144.549 108.993 GPRESSURE: 9702000 -11.3843 148.003 43.3178 183.713 -31.1082 119.734 50.103 155.38 165.761 PRESSAVG: 9702000 24.5962 -1.49384 -31.5283 -1.49387 21.8509 -25.5358 -31.5283 -25.5358 -27.1825 GPRESSAVG: 9702000 25.0053 -1.40708 -31.741 -1.6547 21.5549 -25.2142 -31.4584 -25.7827 -27.0728 TIMING: 9702000 CPU: 25244.2, 0.0025781/step Wall: 25244.2, 0.0025781/step, 0.21341 hours remaining, 210.847656 MB of memory in use. ENERGY: 9702000 647.6507 1792.4372 1734.4426 104.7855 -212389.7883 18484.0040 0.0000 0.0000 34576.5999 -155049.8683 299.8662 -189626.4682 -154956.1114 300.3520 12.8717 41.0896 561364.4264 6.4216 6.4958 PRESSURE: 9703000 -53.9776 130.096 -42.3261 130.097 88.863 97.6518 -42.3266 97.6519 -1.72444 GPRESSURE: 9703000 -68.8055 162.605 -15.1443 57.5488 166.565 115.54 -53.6451 176.114 26.59 PRESSAVG: 9703000 7.53187 31.2903 -20.3008 31.2903 -4.97889 24.7497 -20.3008 24.7497 -22.3794 GPRESSAVG: 9703000 7.53652 31.0563 -20.4127 31.3448 -4.86769 24.045 -20.3225 25.039 -22.1618 TIMING: 9703000 CPU: 25246.8, 0.00257888/step Wall: 25246.8, 0.00257888/step, 0.212758 hours remaining, 210.847656 MB of memory in use. ENERGY: 9703000 608.2344 1830.2535 1726.9433 107.8904 -212543.1090 18391.4696 0.0000 0.0000 34495.3229 -155382.9949 299.1613 -189878.3178 -155293.0211 299.6988 11.0536 41.4498 561636.8986 -6.6088 -6.4977 PRESSURE: 9704000 9.1911 -29.4747 9.9656 -29.4738 -440.38 -151.176 9.96525 -151.176 124.86 GPRESSURE: 9704000 23.7117 -42.2597 -0.532006 13.8707 -391.04 -86.9897 11.3026 -155.268 169.528 PRESSAVG: 9704000 -7.49674 13.4109 -35.3969 13.411 36.6884 14.3765 -35.3969 14.3765 -29.9015 GPRESSAVG: 9704000 -7.5475 13.3036 -35.524 13.7776 36.8399 14.9796 -35.5068 13.8829 -30.0179 TIMING: 9704000 CPU: 25249.4, 0.00257327/step Wall: 25249.4, 0.00257327/step, 0.21158 hours remaining, 210.847656 MB of memory in use. ENERGY: 9704000 638.9473 1836.2512 1720.2001 94.0052 -212429.5332 18126.0722 0.0000 0.0000 34621.3049 -155392.7523 300.2539 -190014.0572 -155301.8878 299.4801 -102.1096 -65.9333 561265.4818 -0.2366 -0.2418 LDB: ============= START OF LOAD BALANCING ============== 25253.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25253.4 LDB: =============== DONE WITH MIGRATION ================ 25253.4 LDB: ============= START OF LOAD BALANCING ============== 25253.7 LDB: Largest compute 5842 load 0.022930 is 19.2% of average load 0.119218 LDB: Average compute 0.001337 is 1.1% of average load 0.119218 LDB: TIME 25253.7 LOAD: AVG 0.119218 MAX 0.170318 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.879 MB LDB: TIME 25253.7 LOAD: AVG 0.119218 MAX 0.170318 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.879 MB LDB: TIME 25253.7 LOAD: AVG 0.119218 MAX 0.170318 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.879 MB LDB: ============== END OF LOAD BALANCING =============== 25253.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25253.7 PRESSURE: 9705000 -142.91 -19.9602 -5.86374 -19.9604 -203.546 -114.055 -5.86332 -114.053 -39.4155 GPRESSURE: 9705000 -87.9368 -28.386 -23.9771 52.6662 -206.629 -103.387 8.62023 -76.254 5.4946 PRESSAVG: 9705000 3.7009 12.6376 -14.3825 12.6376 35.718 -26.0532 -14.3825 -26.0532 -15.8302 GPRESSAVG: 9705000 3.61221 12.8488 -14.1014 12.4864 35.446 -26.5223 -14.4062 -25.5189 -15.6296 TIMING: 9705000 CPU: 25252, 0.00259448/step Wall: 25252, 0.00259448/step, 0.212604 hours remaining, 212.703125 MB of memory in use. ENERGY: 9705000 606.3333 1844.9765 1749.5867 91.6936 -212483.7395 18204.4704 0.0000 0.0000 34584.9407 -155401.7383 299.9385 -189986.6790 -155312.4520 300.0636 -128.6236 -96.3570 560891.2007 7.8629 7.8095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9705000 WRITING COORDINATES TO DCD FILE MD.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 -1.9123 53.9535 118.181 53.9542 -248.518 -160.17 118.18 -160.17 189.208 GPRESSURE: 9706000 47.3657 43.1129 146.512 10.8774 -229.651 -131.528 132.45 -166.795 213.182 PRESSAVG: 9706000 -25.9457 9.76477 -20.0201 9.76478 9.56667 -13.9668 -20.0201 -13.9668 11.7039 GPRESSAVG: 9706000 -25.6329 9.67689 -19.6462 9.80525 9.44442 -14.074 -20.6455 -14.0636 11.7697 TIMING: 9706000 CPU: 25255, 0.0030032/step Wall: 25255, 0.0030032/step, 0.245261 hours remaining, 212.906250 MB of memory in use. ENERGY: 9706000 587.9474 1756.9058 1754.1524 103.5102 -212371.0410 18302.8043 0.0000 0.0000 34461.2369 -155404.4840 298.8657 -189865.7208 -155303.7416 299.5058 -20.4076 10.2989 561866.9584 -1.5584 -1.4729 PRESSURE: 9707000 49.348 -31.4777 258.679 -31.478 -111.399 -31.5151 258.679 -31.5161 -83.5606 GPRESSURE: 9707000 67.0086 41.9267 223.902 -57.7888 -18.5711 -14.0109 227.912 -13.1158 -99.9572 PRESSAVG: 9707000 30.1043 50.7087 17.3765 50.7088 -31.0429 -1.44189 17.3765 -1.44187 -2.23573 GPRESSAVG: 9707000 30.0863 50.4237 16.8407 50.3457 -30.8432 -1.65262 17.4616 -1.63672 -2.30612 TIMING: 9707000 CPU: 25257.6, 0.0025764/step Wall: 25257.6, 0.0025764/step, 0.20969 hours remaining, 212.906250 MB of memory in use. ENERGY: 9707000 592.7414 1810.1168 1721.8399 90.0212 -212307.3475 18285.7567 0.0000 0.0000 34287.8082 -155519.0632 297.3617 -189806.8714 -155430.2906 299.0943 -48.5371 -17.1732 562364.8865 -1.0581 -1.0210 PRESSURE: 9708000 -213.395 7.55163 -138.151 7.55227 262.789 -54.753 -138.15 -54.7524 -267.273 GPRESSURE: 9708000 -159.629 27.233 -72.7003 -18.5662 299.551 -124.561 -118.289 -43.9485 -255.949 PRESSAVG: 9708000 -27.8509 -7.89879 16.4698 -7.89877 63.5845 1.25785 16.4698 1.25786 -23.553 GPRESSAVG: 9708000 -27.7285 -8.04191 16.3656 -7.7437 63.6204 1.4131 16.8852 1.64943 -23.8535 TIMING: 9708000 CPU: 25260.1, 0.00257624/step Wall: 25260.1, 0.00257624/step, 0.208962 hours remaining, 212.906250 MB of memory in use. ENERGY: 9708000 553.5716 1766.9460 1752.8696 101.6022 -212489.6534 18145.6687 0.0000 0.0000 34394.9028 -155774.0924 298.2904 -190168.9952 -155679.3601 298.4947 -72.6265 -38.6757 562625.1891 4.0602 4.0128 LDB: ============= START OF LOAD BALANCING ============== 25264.2 LDB: ============== END OF LOAD BALANCING =============== 25264.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25264.2 LDB: ============= START OF LOAD BALANCING ============== 25264.4 LDB: Largest compute 5842 load 0.023381 is 19.6% of average load 0.119233 LDB: Average compute 0.001335 is 1.1% of average load 0.119233 LDB: TIME 25264.4 LOAD: AVG 0.119233 MAX 0.173263 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.383 MB LDB: TIME 25264.4 LOAD: AVG 0.119233 MAX 0.173263 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.383 MB LDB: TIME 25264.4 LOAD: AVG 0.119233 MAX 0.173263 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.383 MB LDB: ============== END OF LOAD BALANCING =============== 25264.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25264.4 PRESSURE: 9709000 -107.164 59.6214 -118.056 59.6215 6.85798 -19.7647 -118.057 -19.766 72.2196 GPRESSURE: 9709000 -71.5339 71.1316 -139.118 76.067 65.1279 86.8025 -85.0083 56.7124 82.3095 PRESSAVG: 9709000 12.3471 -18.9788 15.0648 -18.9789 19.0929 -27.4616 15.0648 -27.4616 -28.1086 GPRESSAVG: 9709000 12.401 -18.6061 15.3815 -19.2358 18.7919 -27.2095 15.1345 -27.4631 -28.004 TIMING: 9709000 CPU: 25262.7, 0.00259589/step Wall: 25262.7, 0.00259589/step, 0.209834 hours remaining, 211.097656 MB of memory in use. ENERGY: 9709000 637.9452 1842.7871 1751.9450 95.1171 -212681.4531 18489.8416 0.0000 0.0000 34408.6671 -155455.1498 298.4098 -189863.8169 -155355.7286 298.2467 -9.3621 25.3012 562116.4129 1.1105 1.0630 PRESSURE: 9710000 68.5606 98.5489 -158.117 98.5476 -74.2498 5.21047 -158.117 5.21018 -8.85574 GPRESSURE: 9710000 115.18 112.718 -137.674 85.7832 -42.4591 -72.9217 -271.179 6.25335 6.34831 PRESSAVG: 9710000 -12.4641 -8.28681 22.9835 -8.28686 5.20582 -13.8664 22.9835 -13.8664 4.03887 GPRESSAVG: 9710000 -12.5614 -8.56158 22.8325 -8.24983 5.39932 -14.2191 22.7559 -14.0542 3.82484 TIMING: 9710000 CPU: 25265.3, 0.00258218/step Wall: 25265.3, 0.00258218/step, 0.208009 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: 9710000 608.0803 1759.9170 1731.3886 107.3915 -212773.9349 18387.9973 0.0000 0.0000 34642.1043 -155537.0559 300.4343 -190179.1602 -155443.2715 298.8543 -4.8483 26.3564 561000.7338 -1.0731 -1.1124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9710000 WRITING COORDINATES TO DCD FILE MD.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: 9711000 -249.243 10.6234 14.7204 10.6248 -83.7435 -23.7083 14.7198 -23.7085 49.308 GPRESSURE: 9711000 -172.399 -39.6721 -41.655 76.2119 -73.9367 -23.0495 -11.4174 -71.0722 67.957 PRESSAVG: 9711000 2.92174 -4.25144 -16.1866 -4.25145 15.7099 -0.174498 -16.1866 -0.174482 7.09834 GPRESSAVG: 9711000 2.63282 -3.92609 -16.258 -3.98864 15.6548 -0.0630604 -16.3896 -0.698632 7.16642 TIMING: 9711000 CPU: 25267.9, 0.00258879/step Wall: 25267.9, 0.00258879/step, 0.207822 hours remaining, 211.300781 MB of memory in use. ENERGY: 9711000 617.2207 1827.3556 1725.2192 86.3507 -211903.9138 18081.8903 0.0000 0.0000 34276.5295 -155289.3477 297.2638 -189565.8773 -155188.9253 298.8470 -94.5595 -59.4595 562604.7116 8.5766 8.4847 PRESSURE: 9712000 120.866 50.3158 -56.1151 50.3169 -233.162 123.888 -56.1161 123.89 40.4327 GPRESSURE: 9712000 89.8827 -1.36452 -74.6869 6.37003 -180.968 178.027 -6.29887 152.439 102.06 PRESSAVG: 9712000 9.12612 -14.873 1.66418 -14.873 -12.1718 -2.01024 1.66417 -2.01025 18.0843 GPRESSAVG: 9712000 9.14402 -15.2753 1.70823 -15.1553 -11.7837 -2.00844 1.56553 -1.61873 17.9697 TIMING: 9712000 CPU: 25270.5, 0.00257618/step Wall: 25270.5, 0.00257618/step, 0.206094 hours remaining, 211.300781 MB of memory in use. ENERGY: 9712000 577.0423 1793.1316 1714.7140 95.5654 -212458.5702 18382.4030 0.0000 0.0000 34363.1166 -155532.5973 298.0148 -189895.7139 -155439.2084 299.0015 -23.9547 3.6583 562175.0507 5.0129 5.1100 LDB: ============= START OF LOAD BALANCING ============== 25274.5 LDB: ============== END OF LOAD BALANCING =============== 25274.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25274.5 LDB: ============= START OF LOAD BALANCING ============== 25274.8 LDB: Largest compute 5842 load 0.022175 is 18.6% of average load 0.119181 LDB: Average compute 0.001339 is 1.1% of average load 0.119181 LDB: TIME 25274.8 LOAD: AVG 0.119181 MAX 0.172497 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 25274.8 LOAD: AVG 0.119181 MAX 0.172497 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: TIME 25274.8 LOAD: AVG 0.119181 MAX 0.172497 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.617 MB LDB: ============== END OF LOAD BALANCING =============== 25274.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25274.8 PRESSURE: 9713000 -157.401 31.6353 -37.9925 31.6362 -165.857 6.42458 -37.993 6.42409 -186.222 GPRESSURE: 9713000 -144.435 116.49 -96.9639 38.0689 -117.304 -65.7609 -5.29738 6.74566 -156.133 PRESSAVG: 9713000 29.1767 41.5288 1.17757 41.5289 -25.0278 4.19953 1.17758 4.19957 -11.5216 GPRESSAVG: 9713000 29.339 41.8656 1.05568 41.757 -25.3897 4.25616 0.995365 4.46269 -11.0808 TIMING: 9713000 CPU: 25273.1, 0.00259028/step Wall: 25273.1, 0.00259028/step, 0.206503 hours remaining, 213.160156 MB of memory in use. ENERGY: 9713000 624.7580 1784.1425 1746.6098 94.8738 -212411.0988 18103.8878 0.0000 0.0000 34782.2613 -155274.5655 301.6498 -190056.8268 -155179.7207 299.4438 -169.8265 -139.2909 560603.1428 -2.4576 -2.3772 PRESSURE: 9714000 29.549 -12.4368 20.5535 -12.4356 195.424 -136.226 20.553 -136.226 80.1784 GPRESSURE: 9714000 39.2548 -29.247 32.8419 -80.7952 226.867 -140.887 13.0575 -154.066 144.563 PRESSAVG: 9714000 37.5919 17.1742 9.50536 17.1741 -1.69231 -15.3356 9.5054 -15.3357 -23.306 GPRESSAVG: 9714000 37.7463 16.9677 9.74668 17.0318 -1.43123 -15.9906 9.76506 -14.9918 -23.4999 TIMING: 9714000 CPU: 25275.6, 0.00257656/step Wall: 25275.6, 0.00257656/step, 0.204694 hours remaining, 213.160156 MB of memory in use. ENERGY: 9714000 584.5580 1793.9273 1749.7547 104.4365 -212443.4092 18264.2228 0.0000 0.0000 34551.9249 -155394.5850 299.6522 -189946.5098 -155306.7673 299.8673 101.7171 136.8952 560532.6261 4.1978 4.2717 PRESSURE: 9715000 -48.583 -104.843 -44.6626 -104.844 -64.8392 39.1445 -44.6626 39.1453 124.004 GPRESSURE: 9715000 3.66811 -139.809 -73.2616 -151.923 -48.6425 89.4416 -58.0007 -13.9815 151.069 PRESSAVG: 9715000 -8.40433 -9.60309 -6.15799 -9.60306 -32.4437 7.24827 -6.15796 7.24829 49.2531 GPRESSAVG: 9715000 -8.32318 -9.75538 -6.55337 -9.37353 -32.6121 7.65113 -6.10172 7.2056 49.0535 TIMING: 9715000 CPU: 25278.2, 0.0025767/step Wall: 25278.2, 0.0025767/step, 0.203989 hours remaining, 213.160156 MB of memory in use. ENERGY: 9715000 656.0539 1808.5462 1755.5777 101.0014 -212509.9422 18256.1203 0.0000 0.0000 34493.7883 -155438.8544 299.1480 -189932.6428 -155353.0186 298.4131 3.5271 35.3648 559928.0580 2.8017 2.7061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9715000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9715000 WRITING COORDINATES TO RESTART FILE AT STEP 9715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9716000 -182.156 -34.6947 -105.545 -34.695 73.8808 -57.4738 -105.545 -57.4744 -20.9819 GPRESSURE: 9716000 -131.592 21.4725 -93.0415 -33.3061 77.3261 -42.0073 -69.263 -54.5589 8.25095 PRESSAVG: 9716000 -29.4701 1.32688 -24.6839 1.3269 5.14432 -8.73005 -24.684 -8.73007 45.9347 GPRESSAVG: 9716000 -29.4238 1.46706 -24.097 1.48274 5.10284 -8.65674 -24.8875 -8.74578 45.9664 TIMING: 9716000 CPU: 25280.9, 0.00265616/step Wall: 25280.9, 0.00265616/step, 0.209542 hours remaining, 213.160156 MB of memory in use. ENERGY: 9716000 628.4017 1807.6625 1742.3190 105.8760 -212680.9615 18293.5679 0.0000 0.0000 34567.8125 -155535.3219 299.7900 -190103.1344 -155445.5001 298.3175 -43.0856 -15.3383 562931.7613 7.2030 7.2151 LDB: ============= START OF LOAD BALANCING ============== 25284.9 LDB: ============== END OF LOAD BALANCING =============== 25284.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25284.9 LDB: ============= START OF LOAD BALANCING ============== 25285.2 LDB: Largest compute 5842 load 0.023152 is 19.4% of average load 0.119223 LDB: Average compute 0.001342 is 1.1% of average load 0.119223 LDB: TIME 25285.2 LOAD: AVG 0.119223 MAX 0.168997 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 25285.2 LOAD: AVG 0.119223 MAX 0.168997 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: TIME 25285.2 LOAD: AVG 0.119223 MAX 0.168997 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: ============== END OF LOAD BALANCING =============== 25285.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25285.2 PRESSURE: 9717000 12.2836 90.7037 145.017 90.7036 -96.3545 127.807 145.018 127.807 96.6882 GPRESSURE: 9717000 102.364 48.8369 101.417 58.1557 -93.5458 30.1268 167.602 124.095 97.8078 PRESSAVG: 9717000 -44.8742 14.8041 7.95484 14.8041 -3.57549 -30.522 7.95484 -30.5221 67.5949 GPRESSAVG: 9717000 -44.8111 14.7839 7.53925 14.1602 -3.45416 -30.5804 8.15164 -30.2749 67.3645 TIMING: 9717000 CPU: 25283.5, 0.00259223/step Wall: 25283.5, 0.00259223/step, 0.203778 hours remaining, 209.875000 MB of memory in use. ENERGY: 9717000 608.4221 1812.6585 1720.5841 105.2090 -212269.2407 18355.4283 0.0000 0.0000 34441.1759 -155225.7627 298.6917 -189666.9386 -155131.0344 299.3689 4.2058 35.5418 563371.2541 6.3817 6.3664 PRESSURE: 9718000 -125.701 -172.94 -42.9608 -172.939 -190.408 45.4776 -42.9607 45.4789 39.5439 GPRESSURE: 9718000 -86.2184 -78.6587 0.596432 -243.723 -170.105 7.0397 -131.154 64.5124 96.1056 PRESSAVG: 9718000 -8.01298 -0.866786 14.3951 -0.866761 -12.5573 -1.59831 14.3951 -1.59831 8.84017 GPRESSAVG: 9718000 -7.88603 -0.79067 14.8002 -0.65344 -12.5406 -1.63891 13.8822 -1.90231 8.87249 TIMING: 9718000 CPU: 25286, 0.00256815/step Wall: 25286, 0.00256815/step, 0.201172 hours remaining, 210.074219 MB of memory in use. ENERGY: 9718000 578.3849 1784.9402 1749.0381 95.3849 -211896.8643 17910.6805 0.0000 0.0000 34423.7889 -155354.6468 298.5409 -189778.4356 -155263.7579 298.7747 -92.1884 -53.4058 561104.5864 -3.9100 -3.8514 PRESSURE: 9719000 -94.6141 -91.1272 -25.6038 -91.1258 -209.146 -83.0777 -25.603 -83.0783 -328.821 GPRESSURE: 9719000 -21.8572 -90.2085 3.20488 -49.6987 -205.33 -152.244 12.0892 8.81146 -308.618 PRESSAVG: 9719000 20.0087 4.75989 35.1463 4.7599 -8.58177 -2.17202 35.1463 -2.17202 -13.9055 GPRESSAVG: 9719000 19.8188 4.42387 34.854 5.28906 -8.64562 -2.38014 35.821 -1.85733 -13.5275 TIMING: 9719000 CPU: 25288.6, 0.00258267/step Wall: 25288.6, 0.00258267/step, 0.201591 hours remaining, 210.074219 MB of memory in use. ENERGY: 9719000 591.6459 1756.5250 1749.6209 96.3060 -211670.0825 17891.9468 0.0000 0.0000 34388.3075 -155195.7303 298.2332 -189584.0378 -155099.2010 299.5967 -210.8604 -178.6015 563272.5388 -0.8262 -0.7848 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 9720000 133.954 296.735 4.45155 296.735 67.3104 -4.24043 4.45099 -4.23967 -3.96361 GPRESSURE: 9720000 144.94 284.237 -53.2551 362.883 96.6387 -33.2422 29.3359 -1.09256 49.6658 PRESSAVG: 9720000 -3.09702 -2.44033 -23.2454 -2.44034 27.0236 4.42756 -23.2454 4.42753 0.882567 GPRESSAVG: 9720000 -2.65364 -2.28412 -22.966 -2.65279 26.9228 4.61156 -23.5471 4.13459 0.545596 TIMING: 9720000 CPU: 25291.2, 0.00259756/step Wall: 25291.2, 0.00259756/step, 0.202032 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: 9720000 575.6715 1826.7561 1760.7207 106.5198 -212045.7339 18326.6144 0.0000 0.0000 34723.5197 -154725.9316 301.1404 -189449.4513 -154636.0013 300.5657 65.7668 97.0814 563529.7934 8.2697 8.2716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9720000 LDB: ============= START OF LOAD BALANCING ============== 25295.3 LDB: ============== END OF LOAD BALANCING =============== 25295.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25295.3 LDB: ============= START OF LOAD BALANCING ============== 25295.5 LDB: Largest compute 5842 load 0.025382 is 21.3% of average load 0.119299 LDB: Average compute 0.001342 is 1.1% of average load 0.119299 LDB: TIME 25295.5 LOAD: AVG 0.119299 MAX 0.168144 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.16 MB LDB: TIME 25295.5 LOAD: AVG 0.119299 MAX 0.168144 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.16 MB LDB: TIME 25295.5 LOAD: AVG 0.119299 MAX 0.168144 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.16 MB LDB: ============== END OF LOAD BALANCING =============== 25295.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25295.5 PRESSURE: 9721000 -162.742 -69.5077 154.001 -69.5066 42.8296 -12.5322 154.001 -12.5315 44.3441 GPRESSURE: 9721000 -137.497 -63.2845 147.733 -135.42 115.044 -3.4286 147.515 -23.6105 41.582 PRESSAVG: 9721000 -18.3494 -3.89974 -12.1958 -3.89976 -20.0246 -5.06969 -12.1958 -5.06969 32.3899 GPRESSAVG: 9721000 -18.8914 -3.56263 -12.3851 -4.15054 -19.57 -5.15615 -12.3434 -4.94374 32.6538 TIMING: 9721000 CPU: 25293.8, 0.00260293/step Wall: 25293.8, 0.00260293/step, 0.201727 hours remaining, 212.960938 MB of memory in use. ENERGY: 9721000 622.5854 1736.0215 1742.2465 91.4028 -211724.8643 18188.0763 0.0000 0.0000 34453.3233 -154891.2083 298.7971 -189344.5316 -154801.1233 300.7560 -25.1894 6.3762 563212.1159 -1.9947 -1.9359 PRESSURE: 9722000 45.4794 -119.074 88.1525 -119.074 -76.1615 66.0688 88.1527 66.0683 47.1087 GPRESSURE: 9722000 161.814 -96.6967 131.232 -99.238 -88.4895 90.4569 88.9974 41.9815 38.9979 PRESSAVG: 9722000 -38.9286 -21.3921 8.44309 -21.392 37.6968 -30.7507 8.44307 -30.7507 11.5061 GPRESSAVG: 9722000 -38.4019 -21.3926 7.95967 -21.4389 37.4941 -31.0592 8.61416 -31.0366 11.1764 TIMING: 9722000 CPU: 25296.4, 0.00258732/step Wall: 25296.4, 0.00258732/step, 0.199799 hours remaining, 212.960938 MB of memory in use. ENERGY: 9722000 579.7261 1823.0087 1730.1820 112.9851 -212192.8073 18204.5858 0.0000 0.0000 34657.1777 -155085.1420 300.5650 -189742.3196 -154995.8666 300.2778 5.4755 37.4408 562281.0636 3.4248 3.4229 PRESSURE: 9723000 2.62868 122.051 -35.676 122.051 -186.205 107.694 -35.6755 107.693 79.9569 GPRESSURE: 9723000 -0.0328363 113.225 -150.995 122.919 -101.661 73.8588 60.3722 105.836 90.5133 PRESSAVG: 9723000 -8.05606 14.6255 -14.7869 14.6255 0.711217 2.41867 -14.7869 2.41867 9.60795 GPRESSAVG: 9723000 -8.18487 14.5751 -14.5783 14.3948 0.978138 2.55917 -14.7627 2.71089 9.38262 TIMING: 9723000 CPU: 25299, 0.00258516/step Wall: 25299, 0.00258516/step, 0.198914 hours remaining, 212.960938 MB of memory in use. ENERGY: 9723000 634.2223 1784.2750 1749.1987 105.7745 -212322.7770 18397.5677 0.0000 0.0000 34682.3651 -154969.3738 300.7835 -189651.7388 -154876.6132 299.8043 -34.5397 -3.7270 562697.4835 0.7544 0.7253 PRESSURE: 9724000 -27.2432 -30.7897 80.7837 -30.79 -169.035 105.633 80.7842 105.632 -174.259 GPRESSURE: 9724000 -9.48551 -41.5094 94.8264 -46.6371 -132.62 153.379 53.6164 -2.00444 -148.795 PRESSAVG: 9724000 -0.49378 -8.88614 -22.6826 -8.88611 20.4847 -16.0909 -22.6826 -16.0909 -20.0457 GPRESSAVG: 9724000 -0.381327 -8.70953 -22.5398 -8.53171 19.9576 -16.1805 -22.7586 -16.1424 -19.9328 TIMING: 9724000 CPU: 25301.6, 0.00258447/step Wall: 25301.6, 0.00258447/step, 0.198143 hours remaining, 212.960938 MB of memory in use. ENERGY: 9724000 591.7995 1761.3495 1746.7298 109.9498 -211740.2827 18072.5445 0.0000 0.0000 34238.7723 -155219.1374 296.9364 -189457.9096 -155127.8388 300.1437 -123.5121 -96.9669 563598.7591 -0.0182 -0.1189 LDB: ============= START OF LOAD BALANCING ============== 25305.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25305.6 LDB: =============== DONE WITH MIGRATION ================ 25305.6 LDB: ============= START OF LOAD BALANCING ============== 25305.9 LDB: Largest compute 5842 load 0.024526 is 20.6% of average load 0.119252 LDB: Average compute 0.001338 is 1.1% of average load 0.119252 LDB: TIME 25305.9 LOAD: AVG 0.119252 MAX 0.165159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.801 MB LDB: TIME 25305.9 LOAD: AVG 0.119252 MAX 0.165159 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.801 MB LDB: TIME 25305.9 LOAD: AVG 0.119252 MAX 0.165159 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25305.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25305.9 WRITING VELOCITIES TO RESTART FILE AT STEP 9725000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9725000 WRITING COORDINATES TO RESTART FILE AT STEP 9725000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9725000 3.35341 -181.032 -160.355 -181.032 67.3798 -124.759 -160.355 -124.759 -164.934 GPRESSURE: 9725000 10.8161 -70.0179 -87.081 -136.908 95.0237 -32.8187 -267.574 -112.161 -96.8376 PRESSAVG: 9725000 16.9812 -7.32192 -3.22809 -7.3219 -18.8963 -3.36899 -3.2281 -3.36901 24.7664 GPRESSAVG: 9725000 16.8995 -7.27018 -2.9503 -7.57486 -18.7487 -3.9395 -3.53839 -3.51504 24.7106 TIMING: 9725000 CPU: 25304.2, 0.00261732/step Wall: 25304.2, 0.00261732/step, 0.199934 hours remaining, 210.851562 MB of memory in use. ENERGY: 9725000 595.4163 1778.3972 1740.9021 105.8136 -211657.2693 18098.0753 0.0000 0.0000 34428.7637 -154909.9010 298.5841 -189338.6647 -154817.9571 299.8315 -31.4003 3.0007 562194.0407 7.6171 7.6205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9725000 PRESSURE: 9726000 111.279 -25.9286 -16.9009 -25.9292 101.53 -108.972 -16.9012 -108.972 -210.859 GPRESSURE: 9726000 100.836 67.117 19.5735 -11.533 143.094 -40.5914 -122.658 -157.085 -141.506 PRESSAVG: 9726000 -4.12856 -8.63734 -30.3608 -8.63736 16.8209 -10.0565 -30.3608 -10.0565 3.28593 GPRESSAVG: 9726000 -4.08047 -8.78478 -30.3717 -8.73424 16.7331 -10.0435 -30.044 -10.1297 3.42568 TIMING: 9726000 CPU: 25306.8, 0.00257806/step Wall: 25306.8, 0.00257806/step, 0.196219 hours remaining, 210.851562 MB of memory in use. ENERGY: 9726000 621.1168 1779.5422 1720.5316 89.8109 -212265.9185 18240.7642 0.0000 0.0000 34463.4061 -155350.7466 298.8845 -189814.1528 -155256.8690 299.6628 0.6498 34.1412 561125.6632 5.3261 5.3594 PRESSURE: 9727000 123.115 -11.9459 -88.3475 -11.9462 -43.4597 125.611 -88.346 125.613 -1.06525 GPRESSURE: 9727000 118.726 -44.8595 -22.2873 -15.1454 -30.6991 220.731 -55.1793 172.868 83.4365 PRESSAVG: 9727000 58.6635 11.6786 12.9725 11.6786 -57.0647 -0.0786907 12.9724 -0.0786284 2.00248 GPRESSAVG: 9727000 58.735 11.9375 12.9447 11.8676 -56.831 -0.043266 13.3991 0.351591 1.67827 TIMING: 9727000 CPU: 25309.3, 0.00257244/step Wall: 25309.3, 0.00257244/step, 0.195077 hours remaining, 210.851562 MB of memory in use. ENERGY: 9727000 574.9383 1783.3194 1725.9964 96.5545 -212428.9108 18333.9569 0.0000 0.0000 34540.8065 -155373.3387 299.5558 -189914.1452 -155280.1854 299.5349 26.1968 57.1545 562465.8646 1.2004 1.1941 PRESSURE: 9728000 70.2459 100.825 90.481 100.824 -59.0438 -49.9901 90.4806 -49.9898 39.2101 GPRESSURE: 9728000 86.3921 -16.2366 32.6097 126.047 -31.3152 7.422 44.8353 -82.2885 101.573 PRESSAVG: 9728000 -16.9848 18.0992 -8.03433 18.0992 10.996 -20.4167 -8.03433 -20.4167 13.8225 GPRESSAVG: 9728000 -16.9749 17.3795 -8.15985 18.7027 11.0279 -20.6861 -8.18436 -20.6315 13.9337 TIMING: 9728000 CPU: 25311.9, 0.00257287/step Wall: 25311.9, 0.00257287/step, 0.194394 hours remaining, 210.851562 MB of memory in use. ENERGY: 9728000 582.8695 1846.2154 1730.8573 98.8363 -212300.3689 18415.9779 0.0000 0.0000 34490.4338 -155135.1787 299.1189 -189625.6124 -155049.3038 299.3650 16.8041 52.2166 562326.5399 2.6112 2.6622 LDB: ============= START OF LOAD BALANCING ============== 25316 LDB: ============== END OF LOAD BALANCING =============== 25316 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25316 LDB: ============= START OF LOAD BALANCING ============== 25316.2 LDB: Largest compute 5842 load 0.024361 is 20.4% of average load 0.119278 LDB: Average compute 0.001337 is 1.1% of average load 0.119278 LDB: TIME 25316.2 LOAD: AVG 0.119278 MAX 0.165782 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.398 MB LDB: TIME 25316.2 LOAD: AVG 0.119278 MAX 0.165782 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.398 MB LDB: TIME 25316.2 LOAD: AVG 0.119278 MAX 0.165782 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.398 MB LDB: ============== END OF LOAD BALANCING =============== 25316.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25316.2 PRESSURE: 9729000 71.1234 -70.9307 63.2412 -70.9297 -38.2857 -7.73786 63.2423 -7.73677 300.183 GPRESSURE: 9729000 51.4189 -136.41 16.7535 41.8383 16.9484 7.23672 81.4577 20.0596 358.944 PRESSAVG: 9729000 29.4161 -8.7999 17.551 -8.79986 1.82025 7.89357 17.551 7.89354 -28.5532 GPRESSAVG: 9729000 29.4956 -8.97563 17.8056 -8.63022 1.50083 7.95701 17.379 8.45228 -28.0776 TIMING: 9729000 CPU: 25314.5, 0.00258483/step Wall: 25314.5, 0.00258483/step, 0.19458 hours remaining, 210.785156 MB of memory in use. ENERGY: 9729000 607.9946 1815.3394 1735.7389 105.1233 -212991.5638 18501.3153 0.0000 0.0000 34512.3107 -155713.7418 299.3087 -190226.0525 -155617.0787 298.9251 111.0069 142.4372 560313.6158 0.8944 0.9729 PRESSURE: 9730000 110.87 15.5672 158.269 15.5677 184.931 -85.65 158.268 -85.6493 136.557 GPRESSURE: 9730000 188.566 26.3037 75.5992 67.6252 182.78 -66.7665 95.1285 -86.6166 156.193 PRESSAVG: 9730000 -10.2201 20.1671 -32.1084 20.1671 -10.7523 12.6296 -32.1084 12.6297 25.3657 GPRESSAVG: 9730000 -10.4022 20.575 -31.9646 20.0885 -10.3378 12.7639 -32.0856 12.1188 25.3062 TIMING: 9730000 CPU: 25317.1, 0.00258654/step Wall: 25317.1, 0.00258654/step, 0.19399 hours remaining, 210.984375 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: 9730000 591.2365 1814.2629 1725.3988 103.4254 -212713.4807 18583.8585 0.0000 0.0000 34280.9077 -155614.3909 297.3018 -189895.2986 -155525.9035 298.6213 144.1193 175.8462 561651.9741 1.4645 1.5221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9730000 WRITING COORDINATES TO DCD FILE MD.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 69.8775 2.08867 -24.0516 2.08859 -24.7403 124.862 -24.0506 124.862 -128.478 GPRESSURE: 9731000 83.9888 -14.7043 -15.8727 -18.1163 16.3315 24.5489 -92.7878 207.984 -83.693 PRESSAVG: 9731000 36.6398 -42.1314 5.27939 -42.1314 -20.6216 14.9001 5.27941 14.9001 -0.143155 GPRESSAVG: 9731000 36.4554 -42.0542 5.41817 -42.1895 -20.4684 15.2706 5.44137 14.8232 -0.0322885 TIMING: 9731000 CPU: 25319.9, 0.00278337/step Wall: 25319.9, 0.00278337/step, 0.20798 hours remaining, 210.984375 MB of memory in use. ENERGY: 9731000 612.3014 1764.3827 1719.9180 107.0046 -212436.0550 18220.0160 0.0000 0.0000 34501.5154 -155510.9169 299.2150 -190012.4323 -155415.9459 298.9015 -27.7804 5.5424 561774.1766 5.2917 5.3182 PRESSURE: 9732000 -173.082 102.898 96.2806 102.898 -238.587 7.76726 96.2811 7.76854 -144.983 GPRESSURE: 9732000 -162.138 44.2217 87.2024 156.127 -215.383 -12.3441 86.2741 -80.21 -75.1384 PRESSAVG: 9732000 -0.895955 12.7492 35.1068 12.7492 5.31987 -3.58521 35.1068 -3.58518 -17.2982 GPRESSAVG: 9732000 -0.895565 12.8866 34.7844 12.4524 5.33923 -3.72811 35.0784 -3.58868 -17.5292 TIMING: 9732000 CPU: 25322.5, 0.00258879/step Wall: 25322.5, 0.00258879/step, 0.192721 hours remaining, 210.984375 MB of memory in use. ENERGY: 9732000 586.1504 1710.4320 1729.4935 93.4304 -211646.1750 17801.8239 0.0000 0.0000 34373.3253 -155351.5195 298.1033 -189724.8448 -155253.7775 299.1338 -185.5506 -150.8863 562172.0424 -4.2914 -4.3618 LDB: ============= START OF LOAD BALANCING ============== 25326.5 LDB: ============== END OF LOAD BALANCING =============== 25326.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25326.5 LDB: ============= START OF LOAD BALANCING ============== 25326.8 LDB: Largest compute 5842 load 0.025434 is 21.3% of average load 0.119212 LDB: Average compute 0.001339 is 1.1% of average load 0.119212 LDB: TIME 25326.8 LOAD: AVG 0.119212 MAX 0.16508 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 25326.8 LOAD: AVG 0.119212 MAX 0.16508 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: TIME 25326.8 LOAD: AVG 0.119212 MAX 0.16508 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25326.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25326.8 PRESSURE: 9733000 47.1829 -44.7321 70.3388 -44.733 77.9619 157.796 70.3385 157.795 -188.957 GPRESSURE: 9733000 67.8897 -84.299 94.4293 -16.9132 99.3725 126.067 69.5827 81.4428 -140.741 PRESSAVG: 9733000 -14.9905 -17.895 10.5666 -17.895 12.1551 2.78537 10.5666 2.78539 -1.85352 GPRESSAVG: 9733000 -14.954 -17.9601 10.4717 -17.5113 12.1498 2.59675 10.7572 2.86731 -1.68844 TIMING: 9733000 CPU: 25325.1, 0.00259649/step Wall: 25325.1, 0.00259649/step, 0.192573 hours remaining, 212.691406 MB of memory in use. ENERGY: 9733000 611.3862 1799.1311 1718.6220 101.9604 -212448.6490 18085.8312 0.0000 0.0000 34342.6137 -155789.1043 297.8370 -190131.7180 -155698.8111 298.3112 -21.2706 8.8404 560133.4048 -1.5630 -1.4975 PRESSURE: 9734000 191.265 27.0835 50.4491 27.0834 53.1924 28.0406 50.4496 28.0406 124.423 GPRESSURE: 9734000 180.799 -20.8242 139.353 29.8308 119.983 -36.1912 46.0919 8.14478 161.186 PRESSAVG: 9734000 -8.44415 9.41382 5.84848 9.41379 17.0588 24.9973 5.84846 24.9974 1.18223 GPRESSAVG: 9734000 -8.10258 9.16379 5.76982 9.36733 16.995 24.8441 5.9657 25.3211 0.926832 TIMING: 9734000 CPU: 25327.6, 0.00258885/step Wall: 25327.6, 0.00258885/step, 0.191287 hours remaining, 212.832031 MB of memory in use. ENERGY: 9734000 609.8468 1665.9378 1741.7849 100.2715 -212415.5082 18333.0500 0.0000 0.0000 34458.6342 -155505.9830 298.8431 -189964.6172 -155409.8657 298.2807 122.9604 153.9893 560862.0298 3.2656 3.2731 PRESSURE: 9735000 -126.86 -98.9846 -74.2675 -98.9862 -11.0964 73.999 -74.2674 73.998 -187.862 GPRESSURE: 9735000 -82.6946 -125.94 -68.9104 -48.0853 -2.55818 148.931 -77.5573 -22.6897 -154.049 PRESSAVG: 9735000 -31.2743 11.0213 27.6251 11.0213 36.0246 -15.6296 27.6251 -15.6296 -9.87577 GPRESSAVG: 9735000 -31.4495 11.1961 28.0095 11.134 36.3645 -15.3786 27.6237 -15.913 -9.82218 TIMING: 9735000 CPU: 25330.2, 0.0025828/step Wall: 25330.2, 0.0025828/step, 0.190123 hours remaining, 212.832031 MB of memory in use. ENERGY: 9735000 586.9899 1740.6964 1728.8294 99.5237 -212409.6524 18291.0093 0.0000 0.0000 34281.9860 -155680.6178 297.3112 -189962.6038 -155579.5016 297.4634 -108.6062 -79.7674 564016.5144 -1.7085 -1.6357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9735000 WRITING COORDINATES TO DCD FILE MD.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 -362.514 66.0674 -17.0068 66.066 -129.51 27.597 -17.0064 27.5959 -326.187 GPRESSURE: 9736000 -300.547 43.1413 -61.082 -10.7052 -142.936 76.6469 37.7968 -42.9686 -277.146 PRESSAVG: 9736000 -21.3411 -2.56553 -6.7904 -2.56553 -6.05212 -8.05535 -6.79039 -8.05536 26.9568 GPRESSAVG: 9736000 -21.0858 -2.91891 -6.94383 -2.87103 -6.40508 -7.84417 -6.94294 -7.97645 27.2241 TIMING: 9736000 CPU: 25332.8, 0.00260044/step Wall: 25332.8, 0.00260044/step, 0.190699 hours remaining, 212.832031 MB of memory in use. ENERGY: 9736000 577.0858 1753.8996 1736.5521 96.7751 -212211.8247 17898.4170 0.0000 0.0000 34357.3568 -155791.7382 297.9648 -190149.0950 -155694.3510 298.1149 -272.7368 -240.2097 562738.7123 -0.1455 -0.0889 LDB: ============= START OF LOAD BALANCING ============== 25336.9 LDB: ============== END OF LOAD BALANCING =============== 25336.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25336.9 LDB: ============= START OF LOAD BALANCING ============== 25337.1 LDB: Largest compute 5842 load 0.024744 is 20.8% of average load 0.119227 LDB: Average compute 0.001344 is 1.1% of average load 0.119227 LDB: TIME 25337.1 LOAD: AVG 0.119227 MAX 0.165676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 25337.1 LOAD: AVG 0.119227 MAX 0.165676 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 25337.1 LOAD: AVG 0.119227 MAX 0.165676 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25337.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25337.1 PRESSURE: 9737000 -68.8933 -19.4476 82.7432 -19.4484 329.946 100.694 82.7435 100.693 -86.0008 GPRESSURE: 9737000 -21.9275 36.6826 85.9856 34.5432 316.213 102.334 17.7393 132.616 -33.6379 PRESSAVG: 9737000 3.49848 -40.6572 27.1461 -40.6572 25.2206 -26.2394 27.1461 -26.2394 -1.24403 GPRESSAVG: 9737000 3.60713 -40.6638 26.9465 -40.3424 25.2813 -26.4691 27.2023 -26.3316 -1.44635 TIMING: 9737000 CPU: 25335.4, 0.0025939/step Wall: 25335.4, 0.0025939/step, 0.189499 hours remaining, 210.585938 MB of memory in use. ENERGY: 9737000 578.0160 1832.5332 1739.5501 95.7395 -212566.6137 18239.8906 0.0000 0.0000 34467.5143 -155613.3701 298.9202 -190080.8843 -155515.6164 298.1989 58.3507 86.8826 561479.8685 9.1584 9.1474 PRESSURE: 9738000 -146.045 23.5424 -222.973 23.5425 19.6895 -22.3445 -222.974 -22.3432 -37.0343 GPRESSURE: 9738000 -86.8866 -28.2044 -229.5 139.103 7.37168 -44.2398 -158.485 3.44786 13.0478 PRESSAVG: 9738000 29.9173 -16.0037 17.5551 -16.0038 -26.8943 -25.7783 17.555 -25.7783 -4.77653 GPRESSAVG: 9738000 29.7798 -15.7117 17.4723 -15.9636 -26.7393 -26.1542 17.5553 -25.7271 -4.90733 TIMING: 9738000 CPU: 25338, 0.00256715/step Wall: 25338, 0.00256715/step, 0.186831 hours remaining, 210.789062 MB of memory in use. ENERGY: 9738000 599.1670 1803.5409 1748.0458 103.7872 -212347.1741 18201.3723 0.0000 0.0000 34207.9127 -155683.3482 296.6688 -189891.2609 -155595.3982 298.3193 -54.4633 -22.1557 561648.6616 -0.5845 -0.6223 PRESSURE: 9739000 184.832 -33.4078 5.32555 -33.4064 20.0052 -77.8875 5.32573 -77.8858 38.628 GPRESSURE: 9739000 224.543 -35.6 -18.5559 -124.379 30.2298 -147.885 -24.5141 5.09002 79.2183 PRESSAVG: 9739000 -15.5592 11.6487 20.8376 11.6486 20.3483 -2.56726 20.8377 -2.56727 15.6278 GPRESSAVG: 9739000 -15.5466 12.0742 20.465 11.2958 20.2456 -2.22308 21.0736 -2.87613 16.065 TIMING: 9739000 CPU: 25340.6, 0.00258064/step Wall: 25340.6, 0.00258064/step, 0.187096 hours remaining, 210.789062 MB of memory in use. ENERGY: 9739000 586.5057 1831.9842 1719.8546 108.7996 -212595.8172 18366.8436 0.0000 0.0000 34357.8985 -155623.9309 297.9695 -189981.8294 -155532.2571 298.4989 81.1550 111.3305 561863.1117 6.8057 6.9213 PRESSURE: 9740000 79.8323 -9.70834 173.424 -9.70792 172.674 -13.8269 173.424 -13.826 219.273 GPRESSURE: 9740000 99.9733 16.3624 164.294 -96.8436 158.501 -51.9322 201.755 -54.1275 311.713 PRESSAVG: 9740000 1.99067 -32.9905 -14.9187 -32.9904 -42.5679 4.14145 -14.9186 4.14143 50.5807 GPRESSAVG: 9740000 2.18942 -33.2002 -14.2053 -32.7802 -42.6448 3.89025 -15.2328 4.46744 50.4839 TIMING: 9740000 CPU: 25343.2, 0.00258607/step Wall: 25343.2, 0.00258607/step, 0.186771 hours remaining, 210.789062 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: 9740000 581.2282 1773.7010 1741.5168 110.1832 -212897.7187 18653.8600 0.0000 0.0000 34668.4758 -155368.7537 300.6630 -190037.2295 -155270.0844 299.2974 157.2601 190.0623 562077.5577 3.3345 3.3428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9740000 WRITING COORDINATES TO DCD FILE MD.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 ============== 25347.2 LDB: ============== END OF LOAD BALANCING =============== 25347.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25347.2 LDB: ============= START OF LOAD BALANCING ============== 25347.5 LDB: Largest compute 5842 load 0.025994 is 21.8% of average load 0.119216 LDB: Average compute 0.001346 is 1.1% of average load 0.119216 LDB: TIME 25347.5 LOAD: AVG 0.119216 MAX 0.169645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 25347.5 LOAD: AVG 0.119216 MAX 0.169645 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.695 MB LDB: TIME 25347.5 LOAD: AVG 0.119216 MAX 0.169645 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25347.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25347.5 PRESSURE: 9741000 114.315 76.7317 -172.147 76.7323 -60.329 -45.8437 -172.147 -45.8439 61.6712 GPRESSURE: 9741000 130.341 122.26 -111.339 41.1588 -39.6451 -58.8978 -115.021 -16.6267 114.646 PRESSAVG: 9741000 -22.0946 -25.7151 4.0549 -25.7151 26.7025 -26.1851 4.05489 -26.1851 -3.6314 GPRESSAVG: 9741000 -21.9673 -25.9698 4.16784 -25.6728 26.5277 -26.1006 4.09075 -26.4683 -3.62957 TIMING: 9741000 CPU: 25345.8, 0.00260497/step Wall: 25345.8, 0.00260497/step, 0.187413 hours remaining, 212.585938 MB of memory in use. ENERGY: 9741000 582.6210 1781.5656 1770.4479 112.5075 -212607.9443 18329.2020 0.0000 0.0000 34807.8990 -155223.7013 301.8722 -190031.6002 -155127.1856 299.5498 38.5524 68.4474 561080.9275 0.3255 0.3103 PRESSURE: 9742000 -37.1447 103.022 -15.3314 103.021 -81.7426 43.2698 -15.3321 43.2696 39.6886 GPRESSURE: 9742000 -11.9882 60.4672 -46.0823 181.539 16.4589 134.333 17.2808 -7.13039 16.5646 PRESSAVG: 9742000 8.76561 37.6739 -30.0486 37.674 16.0875 19.5893 -30.0486 19.5893 -12.7068 GPRESSAVG: 9742000 8.83081 37.8988 -30.324 37.5838 15.9437 19.7255 -29.8887 19.67 -12.6237 TIMING: 9742000 CPU: 25348.3, 0.00258506/step Wall: 25348.3, 0.00258506/step, 0.185263 hours remaining, 212.585938 MB of memory in use. ENERGY: 9742000 607.6176 1793.8645 1732.1964 100.0831 -212083.0220 18179.9117 0.0000 0.0000 34619.0380 -155050.3107 300.2343 -189669.3487 -154960.7962 299.8998 -26.3995 7.0118 561954.2828 4.0488 4.0503 PRESSURE: 9743000 156.235 112.409 -33.3251 112.408 -25.9076 202.138 -33.3257 202.138 13.6734 GPRESSURE: 9743000 208.335 176.344 36.8145 86.9558 38.424 100.239 -81.195 174.167 6.60383 PRESSAVG: 9743000 23.4231 8.27851 21.1535 8.27847 -14.654 1.99069 21.1534 1.99065 -17.8639 GPRESSAVG: 9743000 23.2756 8.36674 21.6127 8.39928 -14.554 1.681 20.93 1.92491 -17.7044 TIMING: 9743000 CPU: 25350.9, 0.00258577/step Wall: 25350.9, 0.00258577/step, 0.184595 hours remaining, 212.585938 MB of memory in use. ENERGY: 9743000 621.7243 1848.3785 1715.8675 100.9242 -212308.2517 18631.2703 0.0000 0.0000 34613.0619 -154777.0248 300.1824 -189390.0868 -154682.4094 300.2066 48.0002 84.4543 563916.1784 -3.0316 -2.9943 PRESSURE: 9744000 116.78 -80.0795 -217.836 -80.0797 -160.736 -25.343 -217.835 -25.3431 -296.453 GPRESSURE: 9744000 119.547 -193.073 -126.642 99.8284 -45.6708 -32.954 -238.314 -54.3773 -318.347 PRESSAVG: 9744000 21.2971 0.558672 12.6724 0.558624 13.3797 2.56632 12.6724 2.5663 -26.8915 GPRESSAVG: 9744000 21.7556 0.541628 12.5829 0.704005 13.3189 2.76798 12.7615 2.32953 -27.0975 TIMING: 9744000 CPU: 25353.5, 0.00258563/step Wall: 25353.5, 0.00258563/step, 0.183867 hours remaining, 212.585938 MB of memory in use. ENERGY: 9744000 620.8849 1826.9688 1731.4618 93.3028 -212115.8544 18242.3839 0.0000 0.0000 34757.1372 -154843.7151 301.4319 -189600.8523 -154749.2554 300.0069 -113.4699 -81.4902 563441.2284 2.5951 2.6590 LDB: ============= START OF LOAD BALANCING ============== 25357.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25357.6 LDB: =============== DONE WITH MIGRATION ================ 25357.6 LDB: ============= START OF LOAD BALANCING ============== 25357.8 LDB: Largest compute 5842 load 0.026833 is 22.5% of average load 0.119118 LDB: Average compute 0.001353 is 1.1% of average load 0.119118 LDB: TIME 25357.8 LOAD: AVG 0.119118 MAX 0.165941 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.895 MB LDB: TIME 25357.8 LOAD: AVG 0.119118 MAX 0.165941 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.965 MB LDB: TIME 25357.8 LOAD: AVG 0.119118 MAX 0.165941 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.965 MB LDB: ============== END OF LOAD BALANCING =============== 25357.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25357.8 PRESSURE: 9745000 24.071 -48.5687 -70.3168 -48.5692 175.036 116.227 -70.3176 116.227 -157.831 GPRESSURE: 9745000 88.1955 -45.1947 -18.3347 -47.5286 218.72 117.832 -70.8642 37.405 -183.377 PRESSAVG: 9745000 19.8729 -23.1771 -23.5436 -23.1771 -1.68961 9.65106 -23.5436 9.6511 -17.2722 GPRESSAVG: 9745000 19.7134 -23.3288 -23.3719 -23.5034 -1.66724 9.60525 -23.1587 9.77911 -17.2807 TIMING: 9745000 CPU: 25356.1, 0.00260253/step Wall: 25356.1, 0.00260253/step, 0.184346 hours remaining, 210.574219 MB of memory in use. ENERGY: 9745000 586.5539 1794.6864 1720.3588 97.3358 -212174.8052 18437.0058 0.0000 0.0000 34493.8249 -155045.0396 299.1483 -189538.8645 -154946.0047 300.1208 13.7589 41.1796 561961.6177 0.3037 0.2552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9745000 WRITING COORDINATES TO DCD FILE MD.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 -239.228 -123.869 13.9366 -123.871 -107.862 22.493 13.9371 22.4925 -243.195 GPRESSURE: 9746000 -140.764 -141.8 -7.36802 -88.3844 -94.6436 -19.2585 -24.902 0.383604 -266.713 PRESSAVG: 9746000 47.0187 -24.1985 -1.05055 -24.1985 -23.3499 15.989 -1.05052 15.989 -20.5283 GPRESSAVG: 9746000 46.9946 -23.931 -1.1368 -24.2281 -23.469 16.0987 -1.40187 15.9505 -20.4095 TIMING: 9746000 CPU: 25361.2, 0.00507886/step Wall: 25361.2, 0.00507886/step, 0.358341 hours remaining, 210.777344 MB of memory in use. ENERGY: 9746000 594.1227 1790.8104 1747.3978 109.6816 -212065.1312 17946.1741 0.0000 0.0000 34254.5477 -155622.3968 297.0732 -189876.9446 -155530.1540 299.1778 -196.7617 -167.3736 561494.7427 1.0468 1.0387 PRESSURE: 9747000 -131.87 18.6256 -35.1563 18.6254 182.676 97.3405 -35.1562 97.3392 99.8698 GPRESSURE: 9747000 -101.963 85.6661 -105.481 3.22667 220.794 112.198 -59.4844 140.854 141.448 PRESSAVG: 9747000 9.66229 -0.799848 -0.110513 -0.799867 -0.181378 -4.97409 -0.110502 -4.97405 -24.739 GPRESSAVG: 9747000 9.44976 -0.323697 0.179339 -0.895902 0.222101 -4.81833 -0.70644 -5.1142 -24.6896 TIMING: 9747000 CPU: 25363.8, 0.00257905/step Wall: 25363.8, 0.00257905/step, 0.18125 hours remaining, 210.777344 MB of memory in use. ENERGY: 9747000 600.3188 1730.4372 1734.8023 100.6886 -212832.9620 18449.7325 0.0000 0.0000 34619.5343 -155597.4483 300.2386 -190216.9827 -155503.5416 298.3300 50.2253 86.7598 560688.3000 -5.0860 -5.0059 PRESSURE: 9748000 -50.7999 41.0054 43.179 41.007 187.572 154.496 43.1795 154.495 -36.5517 GPRESSURE: 9748000 -50.6513 34.9174 34.7858 53.874 222.535 166.426 34.4114 177.406 30.5482 PRESSAVG: 9748000 -20.4657 -18.7039 7.57335 -18.7039 13.9539 -5.13887 7.57336 -5.13887 10.3992 GPRESSAVG: 9748000 -20.5615 -19.0548 7.39951 -18.1185 14.0105 -5.22072 8.45631 -5.10194 10.5136 TIMING: 9748000 CPU: 25366.4, 0.0025756/step Wall: 25366.4, 0.0025756/step, 0.180292 hours remaining, 210.777344 MB of memory in use. ENERGY: 9748000 595.1353 1782.6299 1748.6917 108.5842 -212424.6586 18203.6634 0.0000 0.0000 34615.9552 -155369.9990 300.2075 -189985.9541 -155276.9575 299.6008 33.4069 67.4774 562150.7029 1.2958 1.3209 LDB: ============= START OF LOAD BALANCING ============== 25370.4 LDB: ============== END OF LOAD BALANCING =============== 25370.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25370.4 LDB: ============= START OF LOAD BALANCING ============== 25370.7 LDB: Largest compute 5842 load 0.024587 is 20.6% of average load 0.119196 LDB: Average compute 0.001354 is 1.1% of average load 0.119196 LDB: TIME 25370.7 LOAD: AVG 0.119196 MAX 0.164648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.117 MB LDB: TIME 25370.7 LOAD: AVG 0.119196 MAX 0.164648 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.316 MB LDB: TIME 25370.7 LOAD: AVG 0.119196 MAX 0.164648 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.316 MB LDB: ============== END OF LOAD BALANCING =============== 25370.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25370.7 PRESSURE: 9749000 45.557 -21.4567 154.822 -21.4556 -400.244 20.4111 154.822 20.4114 -194.44 GPRESSURE: 9749000 75.0803 -8.33621 237.998 -12.3188 -371.935 9.09369 14.9133 28.1388 -151.433 PRESSAVG: 9749000 -1.11496 19.0442 16.53 19.0441 12.8557 -2.04856 16.53 -2.04852 -5.14358 GPRESSAVG: 9749000 -1.06244 19.3074 16.4177 18.5895 12.9207 -2.14902 16.2952 -2.15863 -5.30891 TIMING: 9749000 CPU: 25368.9, 0.0025866/step Wall: 25368.9, 0.0025866/step, 0.180344 hours remaining, 209.562500 MB of memory in use. ENERGY: 9749000 605.2252 1736.1381 1768.5108 105.5642 -212103.7215 17952.7244 0.0000 0.0000 34457.0057 -155478.5531 298.8290 -189935.5589 -155382.4776 299.3441 -183.0425 -149.4294 562778.9290 2.1991 2.1831 PRESSURE: 9750000 -118.163 1.50667 32.4755 1.50776 51.685 -69.4574 32.4762 -69.4582 -7.38079 GPRESSURE: 9750000 -33.2256 -27.2676 40.5603 -20.0022 1.6338 -44.558 2.45389 -74.4485 51.4344 PRESSAVG: 9750000 40.8104 -0.672457 8.10554 -0.672471 -21.5848 14.5016 8.10554 14.5016 -7.83656 GPRESSAVG: 9750000 41.0563 -1.07297 8.29364 -0.451566 -22.009 14.5497 7.90277 15.0819 -7.66896 TIMING: 9750000 CPU: 25371.5, 0.00257439/step Wall: 25371.5, 0.00257439/step, 0.178777 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: 9750000 634.7285 1750.5815 1759.9019 113.2395 -212442.9117 18257.8111 0.0000 0.0000 34452.6019 -155474.0473 298.7908 -189926.6492 -155384.1816 298.6731 -24.6195 6.6142 561922.8597 3.7964 3.7928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9750000 WRITING COORDINATES TO DCD FILE MD.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 19.3562 -0.210693 171.027 -0.210332 -380.433 -8.10636 171.027 -8.10733 -395.635 GPRESSURE: 9751000 28.4629 31.8732 269.832 66.2989 -325.656 15.2054 88.2888 -63.356 -360.05 PRESSAVG: 9751000 7.54676 -16.4702 2.46952 -16.4702 22.4204 -1.18812 2.46951 -1.18816 -8.54195 GPRESSAVG: 9751000 7.53037 -16.5607 2.4891 -16.3624 22.5299 -1.13476 2.2673 -1.67752 -8.65625 TIMING: 9751000 CPU: 25374.1, 0.00258949/step Wall: 25374.1, 0.00258949/step, 0.179106 hours remaining, 209.562500 MB of memory in use. ENERGY: 9751000 611.3073 1759.3442 1753.3235 105.1363 -211798.6533 17776.3970 0.0000 0.0000 34458.2861 -155334.8589 298.8401 -189793.1450 -155240.7635 298.8012 -252.2374 -219.0809 561651.4109 7.1417 7.1347 PRESSURE: 9752000 310.106 -85.259 -188.278 -85.2576 13.0021 202.751 -188.277 202.751 48.5544 GPRESSURE: 9752000 317.347 58.3332 -193.054 -60.1298 58.6452 190.905 -156.913 165.058 90.3524 PRESSAVG: 9752000 -7.67335 -19.772 13.43 -19.772 10.669 6.27407 13.4301 6.27412 -18.5593 GPRESSAVG: 9752000 -7.78134 -19.421 13.39 -20.6267 10.8486 6.30135 13.5946 6.42872 -18.6473 TIMING: 9752000 CPU: 25376.7, 0.00257379/step Wall: 25376.7, 0.00257379/step, 0.177306 hours remaining, 209.562500 MB of memory in use. ENERGY: 9752000 620.5829 1812.3095 1756.9728 94.5365 -212617.8732 18627.4650 0.0000 0.0000 34591.9420 -155114.0645 299.9993 -189706.0065 -155029.4039 299.4929 123.8876 155.4483 562105.3592 -5.1879 -5.1933 LDB: ============= START OF LOAD BALANCING ============== 25380.7 LDB: ============== END OF LOAD BALANCING =============== 25380.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25380.7 LDB: ============= START OF LOAD BALANCING ============== 25381 LDB: Largest compute 5842 load 0.025175 is 21.1% of average load 0.119200 LDB: Average compute 0.001351 is 1.1% of average load 0.119200 LDB: TIME 25381 LOAD: AVG 0.1192 MAX 0.168287 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.359 MB LDB: TIME 25381 LOAD: AVG 0.1192 MAX 0.168287 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: TIME 25381 LOAD: AVG 0.1192 MAX 0.168287 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25381 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25381 PRESSURE: 9753000 90.4879 -110.304 24.7733 -110.304 173.478 237.804 24.7729 237.805 70.9949 GPRESSURE: 9753000 181.48 -138.531 10.3036 -108.212 177.734 241.625 12.1286 165.735 75.3423 PRESSAVG: 9753000 2.41588 -22.583 13.7562 -22.583 1.2957 -9.54413 13.7562 -9.54409 5.9469 GPRESSAVG: 9753000 2.2007 -22.943 13.6746 -22.2836 1.35747 -9.37769 14.0279 -10.1117 5.97199 TIMING: 9753000 CPU: 25379.3, 0.00258828/step Wall: 25379.3, 0.00258828/step, 0.177585 hours remaining, 212.183594 MB of memory in use. ENERGY: 9753000 582.3914 1781.2009 1746.5842 116.8416 -212291.7614 18207.9612 0.0000 0.0000 34571.0983 -155285.6837 299.8185 -189856.7820 -155195.6263 299.9692 111.6536 144.8523 560115.8625 3.2195 3.1767 PRESSURE: 9754000 -93.3941 -96.9127 40.2176 -96.9121 -134.18 -46.7283 40.2178 -46.7296 37.1924 GPRESSURE: 9754000 -28.3229 -134.871 73.7356 -8.24114 -124.835 -61.5538 -31.5082 32.8621 54.5566 PRESSAVG: 9754000 8.20431 21.279 11.5988 21.2789 -10.0043 23.5135 11.5988 23.5135 -6.83491 GPRESSAVG: 9754000 8.41615 21.5141 11.5428 21.5547 -10.2749 23.4248 11.5516 23.5282 -6.86553 TIMING: 9754000 CPU: 25381.8, 0.0025704/step Wall: 25381.8, 0.0025704/step, 0.175644 hours remaining, 212.191406 MB of memory in use. ENERGY: 9754000 595.8173 1787.6158 1739.9160 96.8438 -212016.6178 17985.9465 0.0000 0.0000 34442.4315 -155368.0467 298.7026 -189810.4783 -155270.2676 299.2692 -63.4607 -32.8670 561089.9991 -2.8783 -2.9081 PRESSURE: 9755000 103.704 146.03 16.6182 146.029 164.536 9.53125 16.6182 9.53256 -19.2997 GPRESSURE: 9755000 105.578 117.737 -41.0586 105.995 220.036 -27.646 63.1528 15.0503 12.6121 PRESSAVG: 9755000 47.2184 -9.1541 -0.206922 -9.15411 -13.5459 -7.29677 -0.206925 -7.29679 -27.6016 GPRESSAVG: 9755000 47.1167 -9.14775 -0.289769 -9.3444 -13.4519 -7.33886 0.363617 -6.54106 -27.844 TIMING: 9755000 CPU: 25384.4, 0.00257605/step Wall: 25384.4, 0.00257605/step, 0.175314 hours remaining, 212.191406 MB of memory in use. ENERGY: 9755000 607.5588 1761.3108 1749.6183 95.0525 -212069.9322 18184.1892 0.0000 0.0000 34632.1742 -155040.0284 300.3482 -189672.2026 -154938.8960 299.9127 82.9802 112.7422 561267.3011 2.0236 1.9403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9755000 WRITING COORDINATES TO DCD FILE MD.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 -271.833 -98.2431 -23.6743 -98.2443 -159.975 30.2761 -23.6743 30.2781 -186.388 GPRESSURE: 9756000 -236.459 -120.207 36.4854 -112.45 -104.248 12.9631 -108.281 74.715 -174.57 PRESSAVG: 9756000 34.5566 5.0642 -0.203988 5.06423 -11.3661 12.8111 -0.204003 12.8111 -10.8102 GPRESSAVG: 9756000 34.7266 5.1109 -0.649125 4.99841 -11.5564 12.6283 -0.295126 12.4638 -10.5569 TIMING: 9756000 CPU: 25387, 0.0026053/step Wall: 25387, 0.0026053/step, 0.176581 hours remaining, 212.191406 MB of memory in use. ENERGY: 9756000 605.2886 1733.8290 1787.3042 109.4863 -211935.7374 17990.5042 0.0000 0.0000 34455.9667 -155253.3584 298.8200 -189709.3251 -155158.3744 299.8707 -206.0652 -171.7591 563020.4666 4.1268 4.2044 LDB: ============= START OF LOAD BALANCING ============== 25391.1 LDB: ============== END OF LOAD BALANCING =============== 25391.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25391.1 LDB: ============= START OF LOAD BALANCING ============== 25391.3 LDB: Largest compute 5842 load 0.025785 is 21.6% of average load 0.119210 LDB: Average compute 0.001356 is 1.1% of average load 0.119210 LDB: TIME 25391.3 LOAD: AVG 0.11921 MAX 0.168452 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.129 MB LDB: TIME 25391.3 LOAD: AVG 0.11921 MAX 0.168452 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.336 MB LDB: TIME 25391.3 LOAD: AVG 0.11921 MAX 0.168452 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.336 MB LDB: ============== END OF LOAD BALANCING =============== 25391.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25391.3 PRESSURE: 9757000 -16.4341 -45.3672 21.5302 -45.3672 106.812 -68.5196 21.531 -68.5206 21.0749 GPRESSURE: 9757000 28.692 27.1507 20.8788 -49.4149 85.7953 -83.9645 -24.6908 -15.5218 100.579 PRESSAVG: 9757000 11.9666 4.28904 -6.14875 4.28905 -0.825509 37.6186 -6.14876 37.6186 -12.2747 GPRESSAVG: 9757000 12.1273 4.08988 -6.28738 4.6011 -0.669174 37.7705 -6.17473 37.7167 -12.3834 TIMING: 9757000 CPU: 25389.6, 0.00258708/step Wall: 25389.6, 0.00258708/step, 0.174628 hours remaining, 210.382812 MB of memory in use. ENERGY: 9757000 567.1269 1812.4371 1752.0661 108.1421 -212065.8597 18145.7859 0.0000 0.0000 34545.6691 -155134.6326 299.5980 -189680.3017 -155041.2576 299.8323 37.1508 71.6887 561701.9899 -0.3779 -0.3085 PRESSURE: 9758000 -103.461 28.9631 -17.0222 28.9655 -212.661 -13.1995 -17.0235 -13.1994 -20.372 GPRESSURE: 9758000 -98.2041 -27.0458 33.5039 76.7993 -168.568 -30.8667 -102.032 51.8307 20.5191 PRESSAVG: 9758000 32.1803 13.5429 -16.6605 13.5429 -17.2868 -36.0345 -16.6605 -36.0345 -7.19592 GPRESSAVG: 9758000 32.0307 14.1385 -16.4032 13.3155 -17.2803 -36.1248 -16.4165 -35.8818 -7.07803 TIMING: 9758000 CPU: 25392.2, 0.00256759/step Wall: 25392.2, 0.00256759/step, 0.172599 hours remaining, 210.382812 MB of memory in use. ENERGY: 9758000 588.8378 1828.3290 1747.0118 99.4300 -211846.5588 18007.1502 0.0000 0.0000 34462.5597 -155113.2403 298.8772 -189575.8001 -155010.8635 299.7562 -112.1647 -82.0844 562376.7073 2.5658 2.5574 PRESSURE: 9759000 120.59 -13.8581 -59.3206 -13.8579 -7.15772 145.789 -59.3204 145.79 -269.548 GPRESSURE: 9759000 102.604 42.7534 20.3647 -71.1069 70.7655 167.841 -145.467 -13.593 -226.425 PRESSAVG: 9759000 21.7688 10.442 -9.11609 10.442 -37.8714 20.5759 -9.11606 20.5759 -7.02919 GPRESSAVG: 9759000 21.9525 10.3677 -9.32543 10.4414 -38.0928 20.4528 -9.53282 20.4172 -6.85813 TIMING: 9759000 CPU: 25394.8, 0.00257833/step Wall: 25394.8, 0.00257833/step, 0.172605 hours remaining, 210.382812 MB of memory in use. ENERGY: 9759000 610.4519 1770.9644 1754.8389 113.1327 -212262.4025 18241.9338 0.0000 0.0000 34526.4107 -155244.6702 299.4309 -189771.0809 -155143.0378 299.6695 -52.0386 -17.6851 562089.9195 -7.7106 -7.6661 PRESSURE: 9760000 61.6963 -11.8219 80.4503 -11.8222 -11.7963 175.521 80.4508 175.522 111.666 GPRESSURE: 9760000 61.6011 -49.4377 140.93 -17.5234 52.3464 221.671 83.6292 162.213 136.303 PRESSAVG: 9760000 -7.43837 -19.9422 -26.294 -19.9422 15.6224 13.8913 -26.294 13.8913 3.36538 GPRESSAVG: 9760000 -7.65441 -19.9351 -25.9424 -20.0122 15.5638 13.5825 -26.1201 14.3052 3.45999 TIMING: 9760000 CPU: 25397.3, 0.00257219/step Wall: 25397.3, 0.00257219/step, 0.17148 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: 9760000 631.5074 1834.0767 1744.3808 98.9017 -212433.7506 18415.4689 0.0000 0.0000 34499.7112 -155209.7039 299.1994 -189709.4151 -155117.1060 299.8525 53.8552 83.4169 562523.8980 3.8498 3.7898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9760000 WRITING COORDINATES TO DCD FILE MD.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 ============== 25401.4 LDB: ============== END OF LOAD BALANCING =============== 25401.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25401.4 LDB: ============= START OF LOAD BALANCING ============== 25401.7 LDB: Largest compute 5842 load 0.024827 is 20.8% of average load 0.119083 LDB: Average compute 0.001354 is 1.1% of average load 0.119083 LDB: TIME 25401.7 LOAD: AVG 0.119083 MAX 0.169661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.695 MB LDB: TIME 25401.7 LOAD: AVG 0.119083 MAX 0.169661 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.695 MB LDB: TIME 25401.7 LOAD: AVG 0.119083 MAX 0.169661 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25401.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25401.7 PRESSURE: 9761000 -151.462 28.0887 -17.1464 28.0883 -70.7933 -12.0383 -17.1465 -12.0373 -141.956 GPRESSURE: 9761000 -31.0677 83.0939 17.6516 -45.8584 -80.1818 -0.0996905 -52.5186 -36.2414 -143.572 PRESSAVG: 9761000 -17.5859 -0.342308 30.2598 -0.342325 -3.83868 29.5309 30.2598 29.531 2.88129 GPRESSAVG: 9761000 -17.5518 -0.384504 30.2372 -0.620096 -3.72968 29.952 30.0642 29.349 2.77255 TIMING: 9761000 CPU: 25400, 0.00267323/step Wall: 25400, 0.00267323/step, 0.177473 hours remaining, 213.843750 MB of memory in use. ENERGY: 9761000 601.1382 1819.3144 1739.3064 99.3694 -212160.3568 18100.1452 0.0000 0.0000 34494.9876 -155306.0957 299.1584 -189801.0833 -155213.0494 298.7652 -121.4036 -84.9404 563226.6790 -6.1811 -6.1697 PRESSURE: 9762000 -20.6614 55.5186 -116.592 55.5196 -44.7062 -31.5808 -116.593 -31.5806 81.6323 GPRESSURE: 9762000 21.1111 92.5987 -73.7854 -7.59177 -34.0637 -31.0956 -180.461 -36.0489 131.594 PRESSAVG: 9762000 0.322506 18.4511 -17.481 18.4511 -6.04733 6.37796 -17.481 6.37795 16.394 GPRESSAVG: 9762000 0.142578 18.6306 -17.5073 18.8932 -6.19258 6.38913 -17.5639 6.14112 16.416 TIMING: 9762000 CPU: 25402.6, 0.0025803/step Wall: 25402.6, 0.0025803/step, 0.170586 hours remaining, 213.914062 MB of memory in use. ENERGY: 9762000 576.8917 1843.9964 1736.9494 107.9613 -212046.6603 18082.1841 0.0000 0.0000 34603.8641 -155094.8133 300.1027 -189698.6773 -155002.3794 299.5304 5.4216 39.5472 562329.9156 3.5564 3.4553 PRESSURE: 9763000 -104.93 -19.3737 -120.418 -19.3731 50.5621 0.17279 -120.418 0.173811 90.8542 GPRESSURE: 9763000 -49.0938 14.4433 -111.51 -5.01933 76.9648 -50.6495 -152.962 -0.620471 111.372 PRESSAVG: 9763000 -38.8347 -8.13911 11.758 -8.13912 21.8327 -30.1292 11.758 -30.1291 9.58297 GPRESSAVG: 9763000 -39.0963 -8.3124 11.5442 -8.26493 21.9382 -30.7018 11.7769 -29.9088 9.85837 TIMING: 9763000 CPU: 25405.2, 0.00257748/step Wall: 25405.2, 0.00257748/step, 0.169684 hours remaining, 213.914062 MB of memory in use. ENERGY: 9763000 589.3370 1780.9543 1740.7701 109.7290 -212007.7424 18166.1012 0.0000 0.0000 34471.9883 -155148.8624 298.9590 -189620.8507 -155059.5383 300.0753 12.1622 46.4142 562160.1574 -2.4730 -2.4332 PRESSURE: 9764000 -164.192 72.2004 -136.956 72.198 -131.056 116.503 -136.956 116.501 -188.609 GPRESSURE: 9764000 -152.98 2.75417 -90.6032 84.9088 -139.796 116.155 -125.4 98.5616 -88.5302 PRESSAVG: 9764000 -6.53673 32.8533 -6.23829 32.8533 -0.417343 -15.0834 -6.23829 -15.0834 6.69395 GPRESSAVG: 9764000 -6.5856 32.676 -5.98394 32.978 -0.290757 -14.9229 -5.981 -14.7925 6.66518 TIMING: 9764000 CPU: 25407.7, 0.00258314/step Wall: 25407.7, 0.00258314/step, 0.169339 hours remaining, 213.914062 MB of memory in use. ENERGY: 9764000 616.3949 1823.0370 1721.5131 92.4345 -212324.3586 18202.4005 0.0000 0.0000 34561.9187 -155306.6600 299.7389 -189868.5786 -155208.2238 299.5808 -161.2856 -127.1021 562213.1095 -0.0867 -0.0704 LDB: ============= START OF LOAD BALANCING ============== 25411.8 LDB: ============== END OF LOAD BALANCING =============== 25411.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25411.8 LDB: ============= START OF LOAD BALANCING ============== 25412 LDB: Largest compute 5842 load 0.024379 is 20.5% of average load 0.119184 LDB: Average compute 0.001346 is 1.1% of average load 0.119184 LDB: TIME 25412 LOAD: AVG 0.119184 MAX 0.166124 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.391 MB LDB: TIME 25412 LOAD: AVG 0.119184 MAX 0.166124 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: TIME 25412 LOAD: AVG 0.119184 MAX 0.166124 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25412 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25412 PRESSURE: 9765000 48.6401 240.056 47.4167 240.055 321.241 -47.1415 47.4177 -47.1419 122.523 GPRESSURE: 9765000 82.8977 272.758 47.5318 202.839 338.373 -98.7057 91.1697 0.683288 175.901 PRESSAVG: 9765000 33.4357 -20.3678 18.9905 -20.3678 -5.1308 -13.7639 18.9906 -13.7638 -32.1667 GPRESSAVG: 9765000 33.3978 -20.4519 18.8331 -20.6097 -4.97829 -13.9147 18.5693 -14.3234 -32.2376 TIMING: 9765000 CPU: 25410.3, 0.00259605/step Wall: 25410.3, 0.00259605/step, 0.169465 hours remaining, 210.820312 MB of memory in use. ENERGY: 9765000 580.5065 1823.1108 1703.5336 102.2927 -212616.2408 18505.2829 0.0000 0.0000 34771.8364 -155129.6778 301.5594 -189901.5142 -155031.7761 299.4693 164.1347 199.0572 560837.4185 -1.2873 -1.2727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9765000 WRITING COORDINATES TO DCD FILE MD.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 -502.505 -35.5871 -81.3631 -35.5867 -156.71 -72.1328 -81.3619 -72.133 135.931 GPRESSURE: 9766000 -459.659 45.4045 -39.749 -64.98 -120.581 -100.977 -93.7773 -38.7589 167.688 PRESSAVG: 9766000 34.4583 15.4012 -30.4959 15.4012 -5.12054 -21.6744 -30.496 -21.6744 -37.2932 GPRESSAVG: 9766000 34.8284 15.4692 -30.3367 15.4947 -5.06968 -21.5049 -29.9298 -21.2908 -37.5088 TIMING: 9766000 CPU: 25412.9, 0.0026002/step Wall: 25412.9, 0.0026002/step, 0.169013 hours remaining, 210.820312 MB of memory in use. ENERGY: 9766000 611.5333 1738.7855 1756.0890 102.3038 -212056.8731 17997.7134 0.0000 0.0000 34617.6048 -155232.8432 300.2218 -189850.4480 -155134.5113 299.3806 -174.4277 -137.5174 561105.3278 -2.6518 -2.5834 PRESSURE: 9767000 -12.0603 -276.109 -63.4086 -276.11 201.069 -135.567 -63.4079 -135.567 -243.882 GPRESSURE: 9767000 55.6898 -189.096 -30.9447 -294.959 276.489 -149.996 8.54944 -20.6699 -293.91 PRESSAVG: 9767000 16.4936 -27.4952 20.5844 -27.4952 -7.37383 -12.109 20.5844 -12.109 -5.38725 GPRESSAVG: 9767000 16.2887 -27.5464 20.4796 -27.5819 -7.34819 -12.1633 20.6327 -12.0295 -5.40368 TIMING: 9767000 CPU: 25415.5, 0.00258176/step Wall: 25415.5, 0.00258176/step, 0.167097 hours remaining, 210.820312 MB of memory in use. ENERGY: 9767000 580.8479 1763.6783 1767.7703 102.5600 -212476.2726 18219.0504 0.0000 0.0000 34549.3627 -155493.0029 299.6300 -190042.3656 -155383.4978 299.4821 -18.2911 12.7561 560038.7120 1.2442 1.1789 PRESSURE: 9768000 -86.0831 -152.516 72.1624 -152.515 -181.392 40.6534 72.1632 40.6533 -149.227 GPRESSURE: 9768000 -44.354 -142.382 7.62124 -138.61 -145.959 -1.20421 115.563 7.07904 -134.918 PRESSAVG: 9768000 -9.35937 -12.6539 -5.23005 -12.654 16.2042 -1.71639 -5.23005 -1.71642 14.9718 GPRESSAVG: 9768000 -9.26655 -12.8433 -5.14302 -12.611 15.9175 -2.05328 -5.10001 -1.84817 15.1898 TIMING: 9768000 CPU: 25418.1, 0.00258744/step Wall: 25418.1, 0.00258744/step, 0.166746 hours remaining, 210.820312 MB of memory in use. ENERGY: 9768000 592.6509 1776.9052 1716.8640 101.4009 -212121.6845 18052.0680 0.0000 0.0000 34552.9937 -155328.8018 299.6615 -189881.7955 -155233.5880 299.1515 -138.9005 -108.4104 562966.5255 7.2722 7.2803 LDB: ============= START OF LOAD BALANCING ============== 25422.1 LDB: ============== END OF LOAD BALANCING =============== 25422.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25422.1 LDB: ============= START OF LOAD BALANCING ============== 25422.4 LDB: Largest compute 5842 load 0.024943 is 20.9% of average load 0.119267 LDB: Average compute 0.001345 is 1.1% of average load 0.119267 LDB: TIME 25422.4 LOAD: AVG 0.119267 MAX 0.170206 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.984 MB LDB: TIME 25422.4 LOAD: AVG 0.119267 MAX 0.170206 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.184 MB LDB: TIME 25422.4 LOAD: AVG 0.119267 MAX 0.170206 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.184 MB LDB: ============== END OF LOAD BALANCING =============== 25422.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25422.4 PRESSURE: 9769000 -311.749 -60.2913 -34.639 -60.2903 -137.228 -16.5051 -34.6383 -16.5047 -293.265 GPRESSURE: 9769000 -293.229 -128.151 -127.836 -31.2083 -136.168 -23.1291 -5.29116 -61.2876 -210.267 PRESSAVG: 9769000 -1.6085 -8.80556 -19.0107 -8.80557 3.85432 4.50132 -19.0107 4.50133 -2.03482 GPRESSAVG: 9769000 -1.38386 -8.13479 -18.5246 -8.67106 3.99078 4.37657 -19.1148 4.22574 -2.3627 TIMING: 9769000 CPU: 25420.7, 0.0025963/step Wall: 25420.7, 0.0025963/step, 0.166596 hours remaining, 210.964844 MB of memory in use. ENERGY: 9769000 610.5454 1860.2591 1720.9238 107.0771 -212390.8802 17960.4906 0.0000 0.0000 34672.1774 -155459.4068 300.6951 -190131.5842 -155361.0840 299.5161 -247.4141 -213.2213 562784.4758 0.0703 0.0814 PRESSURE: 9770000 -224.445 -217.635 -55.3191 -217.635 -156.826 130.723 -55.3191 130.724 -5.03794 GPRESSURE: 9770000 -143.915 -243.494 -87.9996 -210.864 -153.474 166.962 -90.9735 128.289 7.48627 PRESSAVG: 9770000 2.32517 21.5029 4.93417 21.5029 1.44208 46.4615 4.93414 46.4615 -11.7455 GPRESSAVG: 9770000 2.50409 21.8894 4.55614 20.6962 1.26083 46.8367 4.88545 46.0986 -11.7361 TIMING: 9770000 CPU: 25423.3, 0.00258146/step Wall: 25423.3, 0.00258146/step, 0.164926 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: 9770000 594.5974 1777.6330 1727.0300 107.9630 -212376.1356 18064.7591 0.0000 0.0000 34515.4864 -155588.6665 299.3362 -190104.1530 -155488.9398 299.3117 -128.7697 -96.6341 560983.5803 -2.6594 -2.6571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9770000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9770000 WRITING COORDINATES TO RESTART FILE AT STEP 9770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9771000 -127.641 37.9896 -16.9636 37.9887 -31.7231 -121.604 -16.9634 -121.605 -18.1886 GPRESSURE: 9771000 -126.286 8.19828 -46.39 38.7576 46.3246 -86.6767 21.3824 -145.819 -2.18634 PRESSAVG: 9771000 -7.4321 -17.1017 -23.8794 -17.1017 12.8597 -2.85188 -23.8793 -2.85184 10.1174 GPRESSAVG: 9771000 -7.75387 -17.255 -23.3487 -16.2949 12.8838 -2.78213 -23.8011 -2.66908 10.4437 TIMING: 9771000 CPU: 25425.9, 0.00260233/step Wall: 25425.9, 0.00260233/step, 0.165537 hours remaining, 210.964844 MB of memory in use. ENERGY: 9771000 596.2834 1801.1246 1732.6361 109.0223 -212776.9613 18320.0266 0.0000 0.0000 34423.7658 -155794.1025 298.5407 -190217.8683 -155703.0702 298.7113 -59.1841 -27.3824 561655.9571 5.1817 5.1912 PRESSURE: 9772000 263.677 -12.7601 98.5007 -12.7596 -16.6375 -35.9579 98.5009 -35.958 79.5903 GPRESSURE: 9772000 255.236 -33.3827 131.617 -80.4282 33.2631 -4.39423 85.6248 36.9184 136.063 PRESSAVG: 9772000 19.6278 -5.04436 4.37578 -5.04435 -5.10524 -9.02667 4.37576 -9.02663 -4.31883 GPRESSAVG: 9772000 19.3215 -4.99747 4.51545 -5.26842 -4.86263 -9.56829 3.91577 -8.97967 -4.28628 TIMING: 9772000 CPU: 25428.5, 0.0025713/step Wall: 25428.5, 0.0025713/step, 0.162849 hours remaining, 210.964844 MB of memory in use. ENERGY: 9772000 599.9942 1794.3594 1748.2469 100.9234 -212688.4767 18594.8955 0.0000 0.0000 34583.3311 -155266.7262 299.9246 -189850.0573 -155174.2741 299.6101 108.8767 141.5208 562791.3920 3.4012 3.3909 LDB: ============= START OF LOAD BALANCING ============== 25432.5 LDB: ============== END OF LOAD BALANCING =============== 25432.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25432.5 LDB: ============= START OF LOAD BALANCING ============== 25432.8 LDB: Largest compute 5842 load 0.023406 is 19.6% of average load 0.119222 LDB: Average compute 0.001336 is 1.1% of average load 0.119222 LDB: TIME 25432.8 LOAD: AVG 0.119222 MAX 0.167369 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 25432.8 LOAD: AVG 0.119222 MAX 0.167369 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: TIME 25432.8 LOAD: AVG 0.119222 MAX 0.167369 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.758 MB LDB: ============== END OF LOAD BALANCING =============== 25432.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25432.8 PRESSURE: 9773000 -78.4259 275.394 94.723 275.394 -315.853 -174.786 94.7232 -174.785 20.9865 GPRESSURE: 9773000 -56.4217 298.283 99.0981 164.351 -269.962 -131.514 76.3401 -201.877 48.9968 PRESSAVG: 9773000 -0.269297 -12.0749 -30.6767 -12.0749 4.53596 -12.215 -30.6768 -12.2151 -14.9884 GPRESSAVG: 9773000 -0.125611 -12.4059 -31.2322 -12.0635 4.60456 -12.0901 -30.3499 -12.6768 -15.1657 TIMING: 9773000 CPU: 25431, 0.00258286/step Wall: 25431, 0.00258286/step, 0.162864 hours remaining, 210.785156 MB of memory in use. ENERGY: 9773000 593.5130 1779.1422 1713.6990 95.2766 -211957.7647 18020.8062 0.0000 0.0000 34568.2694 -155187.0584 299.7940 -189755.3278 -155095.9147 299.7148 -124.4309 -92.4622 561674.5743 -3.5739 -3.5622 PRESSURE: 9774000 -33.7118 -12.0541 -116.063 -12.054 -50.9876 28.7851 -116.064 28.7846 -225.087 GPRESSURE: 9774000 11.1692 -33.5643 -70.076 -27.3368 -65.0073 53.5789 -69.7799 -55.4247 -156.74 PRESSAVG: 9774000 4.13955 2.84614 -20.2243 2.84619 -6.06273 5.87645 -20.2243 5.8765 25.3074 GPRESSAVG: 9774000 4.25108 2.74996 -20.0317 2.88655 -5.92736 5.9461 -20.3681 6.18795 25.3204 TIMING: 9774000 CPU: 25433.6, 0.0025748/step Wall: 25433.6, 0.0025748/step, 0.16164 hours remaining, 210.988281 MB of memory in use. ENERGY: 9774000 601.5370 1776.1714 1747.0280 122.0887 -212012.5145 18028.0402 0.0000 0.0000 34553.8060 -155183.8432 299.6685 -189737.6492 -155093.7487 299.2194 -103.2620 -70.1926 561017.8684 7.7947 7.8814 PRESSURE: 9775000 67.1509 -84.2088 -164.759 -84.209 5.92577 111.518 -164.759 111.52 4.3889 GPRESSURE: 9775000 117.614 -142.116 -178.345 -14.5288 19.9485 71.9975 -68.8959 16.6041 28.6714 PRESSAVG: 9775000 10.1898 3.45784 4.81041 3.45782 8.07084 -7.8697 4.81038 -7.86969 -5.30776 GPRESSAVG: 9775000 9.99602 3.83175 4.71121 3.18635 8.0985 -8.18136 4.66798 -7.71794 -5.20853 TIMING: 9775000 CPU: 25436.2, 0.00257273/step Wall: 25436.2, 0.00257273/step, 0.160796 hours remaining, 210.988281 MB of memory in use. ENERGY: 9775000 589.2753 1826.5796 1739.0806 94.3906 -212381.4383 18261.6520 0.0000 0.0000 34529.5275 -155340.9328 299.4580 -189870.4603 -155247.7347 299.3851 25.8219 55.4112 562885.3385 4.3176 4.2953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9775000 WRITING COORDINATES TO DCD FILE MD.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 158.299 -51.7971 117.221 -51.796 6.82467 44.3275 117.221 44.3279 369.956 GPRESSURE: 9776000 170.341 -116.594 154.029 0.226152 59.213 61.6325 73.6974 22.8308 401.35 PRESSAVG: 9776000 -8.74305 -31.1297 14.2383 -31.1297 15.1599 -0.419817 14.2383 -0.419824 9.85384 GPRESSAVG: 9776000 -8.48713 -31.423 14.4197 -30.6694 15.0888 -0.201278 14.628 -0.445786 9.78788 TIMING: 9776000 CPU: 25438.8, 0.00265697/step Wall: 25438.8, 0.00265697/step, 0.165323 hours remaining, 210.988281 MB of memory in use. ENERGY: 9776000 629.5791 1778.1187 1750.1491 112.7598 -212869.5624 18778.6466 0.0000 0.0000 34696.7901 -155123.5190 300.9086 -189820.3091 -155022.0300 299.8327 178.3599 210.3011 562415.8851 5.4236 5.4632 LDB: ============= START OF LOAD BALANCING ============== 25442.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25442.9 LDB: =============== DONE WITH MIGRATION ================ 25442.9 LDB: ============= START OF LOAD BALANCING ============== 25443.1 LDB: Largest compute 5842 load 0.023620 is 19.8% of average load 0.119267 LDB: Average compute 0.001343 is 1.1% of average load 0.119267 LDB: TIME 25443.2 LOAD: AVG 0.119267 MAX 0.164394 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 25443.2 LOAD: AVG 0.119267 MAX 0.164394 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: TIME 25443.2 LOAD: AVG 0.119267 MAX 0.164394 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.043 MB LDB: ============== END OF LOAD BALANCING =============== 25443.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25443.2 PRESSURE: 9777000 -221.419 -24.2279 -79.8343 -24.2283 -239.888 -18.7957 -79.8351 -18.7951 -93.7255 GPRESSURE: 9777000 -162.353 -35.5049 -85.4009 13.9584 -185.833 43.6129 -92.324 -22.3913 -118.042 PRESSAVG: 9777000 4.84452 14.3131 -27.5699 14.3132 -43.6146 11.1364 -27.5699 11.1364 22.7733 GPRESSAVG: 9777000 4.72351 14.7782 -27.4521 13.6751 -43.5108 11.2068 -27.7553 11.0291 22.5727 TIMING: 9777000 CPU: 25441.4, 0.00259671/step Wall: 25441.4, 0.00259671/step, 0.160852 hours remaining, 210.785156 MB of memory in use. ENERGY: 9777000 632.5874 1825.6058 1767.2829 101.4224 -212112.0801 18066.4201 0.0000 0.0000 34582.8803 -155135.8812 299.9207 -189718.7615 -155044.5068 299.6907 -185.0109 -155.4095 562401.0912 -5.3323 -5.4048 PRESSURE: 9778000 34.5567 99.4928 77.7852 99.4924 -216.046 7.17765 77.7858 7.17567 16.892 GPRESSURE: 9778000 70.1096 128.064 50.3224 60.2881 -178.363 -51.8638 95.8133 -41.0635 38.7118 PRESSAVG: 9778000 19.1915 3.83027 4.26412 3.83026 -28.2648 5.90369 4.26411 5.90369 -0.336894 GPRESSAVG: 9778000 19.0419 3.265 4.32767 4.50072 -28.3188 5.70052 4.48861 5.83494 -0.221897 TIMING: 9778000 CPU: 25444, 0.00257633/step Wall: 25444, 0.00257633/step, 0.158874 hours remaining, 210.785156 MB of memory in use. ENERGY: 9778000 638.4197 1785.0471 1749.7281 98.9007 -212518.8772 18274.9862 0.0000 0.0000 34404.9661 -155566.8293 298.3777 -189971.7954 -155473.3410 299.5582 -54.8659 -23.1804 560782.7769 -3.1367 -3.1663 PRESSURE: 9779000 -8.5278 -139.417 -78.8006 -139.416 135.443 144.713 -78.8004 144.711 50.1635 GPRESSURE: 9779000 42.2911 -142.06 -8.52777 -116.902 116.858 69.9998 -102.117 216.381 105.208 PRESSAVG: 9779000 2.39611 37.5389 -9.85768 37.5389 -17.2987 -4.97928 -9.85773 -4.97923 11.2698 GPRESSAVG: 9779000 2.23984 37.6461 -9.7871 37.582 -17.1952 -5.07442 -10.213 -5.07276 11.2451 TIMING: 9779000 CPU: 25446.6, 0.00256949/step Wall: 25446.6, 0.00256949/step, 0.157738 hours remaining, 210.785156 MB of memory in use. ENERGY: 9779000 572.9861 1806.7398 1731.5434 109.4178 -212247.5577 18234.4153 0.0000 0.0000 34437.8624 -155354.5928 298.6630 -189792.4552 -155267.5624 299.0912 59.0264 88.1187 561513.3140 -1.2109 -1.2368 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 9780000 115.753 -108.24 -66.6574 -108.239 -61.4704 135.539 -66.6571 135.539 60.9915 GPRESSURE: 9780000 131.214 -152.311 -60.2697 -40.2446 -23.4798 189.287 -53.8036 91.2737 102.555 PRESSAVG: 9780000 5.22539 26.8397 35.0234 26.8397 -20.5924 -34.0013 35.0234 -34.0013 25.0183 GPRESSAVG: 9780000 5.43209 27.0111 34.8141 26.4804 -20.9 -33.7955 35.1366 -34.158 25.066 TIMING: 9780000 CPU: 25449.2, 0.00258629/step Wall: 25449.2, 0.00258629/step, 0.158051 hours remaining, 210.910156 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: 9780000 593.7721 1825.6892 1763.0015 96.9770 -212298.9314 18226.4128 0.0000 0.0000 34446.0161 -155347.0626 298.7337 -189793.0788 -155257.6398 298.9507 38.4248 70.0964 560645.4525 3.2171 3.1994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9780000 LDB: ============= START OF LOAD BALANCING ============== 25453.2 LDB: ============== END OF LOAD BALANCING =============== 25453.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25453.2 LDB: ============= START OF LOAD BALANCING ============== 25453.5 LDB: Largest compute 5842 load 0.024838 is 20.8% of average load 0.119249 LDB: Average compute 0.001345 is 1.1% of average load 0.119249 LDB: TIME 25453.5 LOAD: AVG 0.119249 MAX 0.166522 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.578 MB LDB: TIME 25453.5 LOAD: AVG 0.119249 MAX 0.166522 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.578 MB LDB: TIME 25453.5 LOAD: AVG 0.119249 MAX 0.166522 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25453.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25453.5 PRESSURE: 9781000 -183.399 -57.6553 25.3997 -57.6555 68.524 222.423 25.4005 222.421 -130.766 GPRESSURE: 9781000 -153.913 -16.7263 -50.5711 -40.6946 73.0596 223.37 89.2079 175.499 -64.6106 PRESSAVG: 9781000 40.4121 26.274 5.56145 26.2739 -25.1917 26.1588 5.5614 26.1588 -21.8827 GPRESSAVG: 9781000 40.5823 26.244 5.26668 26.301 -25.0732 26.2651 6.23845 26.2038 -21.9128 TIMING: 9781000 CPU: 25451.8, 0.00258502/step Wall: 25451.8, 0.00258502/step, 0.157256 hours remaining, 211.863281 MB of memory in use. ENERGY: 9781000 616.0988 1756.5830 1728.8943 100.1462 -212413.6190 18222.2592 0.0000 0.0000 34568.1617 -155421.4759 299.7930 -189989.6376 -155318.2392 299.1281 -81.8801 -48.4881 563100.1378 -2.2208 -2.1346 PRESSURE: 9782000 -246.014 -9.73466 -145.167 -9.7356 31.7464 -46.5095 -145.168 -46.508 75.8265 GPRESSURE: 9782000 -215.003 53.2462 -118.35 -86.1853 61.3762 -119.354 -296.153 9.28186 114.007 PRESSAVG: 9782000 18.4915 14.3163 7.01015 14.3163 8.86261 3.28074 7.01016 3.28072 -42.3221 GPRESSAVG: 9782000 18.2602 14.5806 7.32165 14.4204 9.03192 3.18229 6.67965 3.60522 -42.3116 TIMING: 9782000 CPU: 25454.3, 0.00257356/step Wall: 25454.3, 0.00257356/step, 0.155843 hours remaining, 212.062500 MB of memory in use. ENERGY: 9782000 644.0066 1816.2199 1744.8265 89.3436 -212648.4254 18294.1707 0.0000 0.0000 34461.2115 -155598.6467 298.8655 -190059.8582 -155501.5131 298.8261 -46.1470 -13.2065 560907.5047 -4.9893 -5.0065 PRESSURE: 9783000 -107.035 -70.3805 52.2563 -70.3796 -193.988 35.9211 52.2565 35.922 82.6294 GPRESSURE: 9783000 -16.5065 -10.9523 124.211 -154.469 -190.347 19.0804 -1.6899 111.552 84.8389 PRESSAVG: 9783000 25.3962 -13.3723 0.455876 -13.3723 -3.76982 -4.09655 0.455857 -4.09659 -15.4735 GPRESSAVG: 9783000 25.5035 -13.3365 0.271782 -13.2436 -3.80161 -4.10561 0.633304 -4.37744 -15.6112 TIMING: 9783000 CPU: 25456.9, 0.00256904/step Wall: 25456.9, 0.00256904/step, 0.154856 hours remaining, 212.062500 MB of memory in use. ENERGY: 9783000 616.1119 1755.5090 1774.5459 114.5032 -212252.4077 17956.2968 0.0000 0.0000 34649.5747 -155385.8662 300.4991 -190035.4410 -155278.6905 299.1706 -72.7979 -40.6714 560087.7344 2.0510 2.0302 PRESSURE: 9784000 -229.607 -37.8139 121.758 -37.814 -146.678 -107.365 121.758 -107.364 -296.253 GPRESSURE: 9784000 -231.109 -68.6302 118.933 -8.42886 -124.422 -139.061 92.3294 7.48998 -227.377 PRESSAVG: 9784000 -27.6345 5.57851 6.98485 5.57849 31.2399 0.878655 6.98485 0.878692 5.34316 GPRESSAVG: 9784000 -27.688 5.60881 6.61078 5.34457 31.1925 0.926032 6.54268 0.811023 5.42934 TIMING: 9784000 CPU: 25459.5, 0.00257489/step Wall: 25459.5, 0.00257489/step, 0.154493 hours remaining, 212.062500 MB of memory in use. ENERGY: 9784000 621.5291 1793.9513 1767.2163 106.0113 -212198.9259 17998.2204 0.0000 0.0000 34643.7610 -155268.2366 300.4487 -189911.9975 -155173.6064 299.4942 -224.1789 -194.3027 563618.4519 2.9829 2.9780 LDB: ============= START OF LOAD BALANCING ============== 25463.5 LDB: ============== END OF LOAD BALANCING =============== 25463.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25463.5 LDB: ============= START OF LOAD BALANCING ============== 25463.8 LDB: Largest compute 5842 load 0.023578 is 19.8% of average load 0.119192 LDB: Average compute 0.001338 is 1.1% of average load 0.119192 LDB: TIME 25463.8 LOAD: AVG 0.119192 MAX 0.165843 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.699 MB LDB: TIME 25463.8 LOAD: AVG 0.119192 MAX 0.165843 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.77 MB LDB: TIME 25463.8 LOAD: AVG 0.119192 MAX 0.165843 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25463.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25463.8 WRITING COORDINATES TO DCD FILE MD.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: 9785000 -19.2772 -9.8377 -73.5514 -9.83589 -230.231 116.185 -73.5506 116.185 -177.74 GPRESSURE: 9785000 2.77299 -118.769 -99.2811 42.5884 -158.736 96.4632 -32.4597 109.932 -168.398 PRESSAVG: 9785000 22.3083 -24.6039 -34.8011 -24.6039 -1.02973 -16.1232 -34.8011 -16.1232 -20.4929 GPRESSAVG: 9785000 22.0556 -24.9115 -34.7019 -24.6952 -1.13808 -15.8618 -34.5143 -16.3949 -20.2336 TIMING: 9785000 CPU: 25463.3, 0.00383915/step Wall: 25463.3, 0.00383915/step, 0.229283 hours remaining, 212.777344 MB of memory in use. ENERGY: 9785000 589.7902 1770.9607 1735.5240 92.5175 -212382.1628 18148.6871 0.0000 0.0000 34649.8094 -155394.8738 300.5011 -190044.6832 -155302.2739 299.3937 -142.4162 -108.1203 562276.6889 0.2619 0.2280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9785000 PRESSURE: 9786000 -450.166 -26.3016 110.709 -26.3012 -269.73 -43.9098 110.709 -43.9111 87.7413 GPRESSURE: 9786000 -417.098 -31.3953 134.401 -92.3025 -198.407 -79.1086 97.798 36.351 82.3992 PRESSAVG: 9786000 11.6623 2.17805 3.86529 2.17803 3.86033 -13.5365 3.86525 -13.5365 -2.24679 GPRESSAVG: 9786000 11.5041 2.41926 4.14005 2.23769 3.83109 -14.2606 3.63831 -13.2555 -2.27968 TIMING: 9786000 CPU: 25465.9, 0.00257601/step Wall: 25465.9, 0.00257601/step, 0.153129 hours remaining, 212.777344 MB of memory in use. ENERGY: 9786000 590.1274 1798.5471 1731.3201 99.8152 -212132.5597 18082.3764 0.0000 0.0000 34512.4737 -155317.8999 299.3101 -189830.3736 -155213.5433 299.4122 -210.7185 -177.7019 563267.7726 4.4253 4.3518 PRESSURE: 9787000 -43.1517 -23.6373 49.5819 -23.6355 -84.3874 153.317 49.5812 153.319 140.139 GPRESSURE: 9787000 -50.6807 15.4439 33.1027 -76.7371 -24.6217 162.16 -9.53538 148.827 180.754 PRESSAVG: 9787000 -8.14062 -0.783689 24.011 -0.783675 -28.181 -11.0073 24.0109 -11.0073 62.5762 GPRESSAVG: 9787000 -7.85607 -0.818514 23.9006 -0.742663 -28.2091 -10.7066 24.0266 -10.98 62.458 TIMING: 9787000 CPU: 25468.5, 0.00256784/step Wall: 25468.5, 0.00256784/step, 0.15193 hours remaining, 212.777344 MB of memory in use. ENERGY: 9787000 596.7829 1798.7611 1718.5661 86.6037 -212869.5280 18539.7098 0.0000 0.0000 34704.3780 -155424.7264 300.9744 -190129.1044 -155325.9941 299.6217 4.2000 35.1504 562749.9140 8.7515 8.7976 PRESSURE: 9788000 -112.712 -95.911 180.664 -95.9121 103.361 142.521 180.665 142.521 129.971 GPRESSURE: 9788000 -65.4919 -17.4941 199.976 -126.238 108.603 217.513 175.578 86.0763 165.867 PRESSAVG: 9788000 -0.753158 2.51314 24.7152 2.51318 -22.7582 -27.9482 24.7152 -27.9482 38.1455 GPRESSAVG: 9788000 -0.947791 2.15833 24.8193 2.85564 -22.692 -28.0191 24.8366 -27.4103 37.9506 TIMING: 9788000 CPU: 25471, 0.00257025/step Wall: 25471, 0.00257025/step, 0.151359 hours remaining, 212.777344 MB of memory in use. ENERGY: 9788000 582.0272 1829.5829 1724.5592 105.4849 -212297.1929 18324.5138 0.0000 0.0000 34588.1009 -155142.9241 299.9659 -189731.0250 -155049.9883 299.6659 40.2069 69.6594 562749.8856 4.8780 4.7703 LDB: ============= START OF LOAD BALANCING ============== 25475.1 LDB: ============== END OF LOAD BALANCING =============== 25475.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25475.1 LDB: ============= START OF LOAD BALANCING ============== 25475.3 LDB: Largest compute 5841 load 0.024280 is 20.4% of average load 0.119152 LDB: Average compute 0.001348 is 1.1% of average load 0.119152 LDB: TIME 25475.3 LOAD: AVG 0.119152 MAX 0.162927 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 25475.3 LOAD: AVG 0.119152 MAX 0.162927 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 25475.3 LOAD: AVG 0.119152 MAX 0.162927 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25475.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25475.3 PRESSURE: 9789000 101.44 47.4748 47.5892 47.4743 159.626 -1.29206 47.5886 -1.29271 0.0702033 GPRESSURE: 9789000 142.077 22.2069 4.34872 102.384 203.036 45.3357 67.9818 8.1572 12.2163 PRESSAVG: 9789000 -23.8382 14.8796 15.114 14.8796 19.1115 2.85179 15.1141 2.85179 17.3361 GPRESSAVG: 9789000 -24.0806 15.108 15.2026 14.9233 19.1267 3.44792 15.4044 2.21405 17.5378 TIMING: 9789000 CPU: 25473.6, 0.00257685/step Wall: 25473.6, 0.00257685/step, 0.151032 hours remaining, 211.156250 MB of memory in use. ENERGY: 9789000 604.5370 1774.5910 1741.5142 101.6191 -212472.9764 18443.5530 0.0000 0.0000 34420.7353 -155386.4269 298.5145 -189807.1622 -155292.7705 299.1688 87.0452 119.1099 561551.4369 4.2031 4.1946 PRESSURE: 9790000 -14.5581 138.062 -37.4212 138.063 2.39326 -41.6674 -37.4207 -41.6677 58.4005 GPRESSURE: 9790000 28.7429 141.443 -48.3537 151.79 22.4719 -22.7857 -51.3062 -51.1559 95.462 PRESSAVG: 9790000 3.07617 -29.9447 16.8538 -29.9447 1.69474 -9.59299 16.8539 -9.59298 -3.30966 GPRESSAVG: 9790000 2.98279 -29.9089 16.739 -30.7031 1.63146 -10.116 16.616 -9.07042 -3.23065 TIMING: 9790000 CPU: 25476.2, 0.00257076/step Wall: 25476.2, 0.00257076/step, 0.149961 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: 9790000 588.8029 1812.0157 1754.9303 101.0568 -212235.8070 18396.9842 0.0000 0.0000 34236.0469 -155345.9702 296.9128 -189582.0171 -155262.9240 299.1930 15.4119 48.8923 561625.2418 0.4871 0.4612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9790000 WRITING COORDINATES TO DCD FILE MD.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 353.522 -67.7508 -34.5845 -67.7505 99.9613 23.6512 -34.5838 23.651 64.4041 GPRESSURE: 9791000 423.073 -0.927619 -52.8633 -103.158 101.032 24.7533 -90.0791 41.1114 81.718 PRESSAVG: 9791000 6.49861 -0.893492 18.9153 -0.893498 23.7329 33.2426 18.9153 33.2426 -28.7764 GPRESSAVG: 9791000 6.72778 -1.28714 18.873 -0.214745 23.7536 33.3196 19.2778 33.1741 -28.9787 TIMING: 9791000 CPU: 25478.8, 0.00264058/step Wall: 25478.8, 0.00264058/step, 0.1533 hours remaining, 211.355469 MB of memory in use. ENERGY: 9791000 574.1266 1776.3470 1723.1939 95.7826 -212342.7155 18466.2169 0.0000 0.0000 34410.5924 -155296.4562 298.4265 -189707.0486 -155207.8501 299.4361 172.6293 201.9408 561009.7521 0.4850 0.5009 PRESSURE: 9792000 -110.761 125.661 117.968 125.662 -67.4155 66.5724 117.968 66.5718 -228.905 GPRESSURE: 9792000 -73.6499 128.392 189.772 66.1905 -13.9316 -10.092 28.152 101.093 -231.557 PRESSAVG: 9792000 29.4319 2.04794 21.4008 2.04795 9.77705 18.1038 21.4008 18.1038 -15.5652 GPRESSAVG: 9792000 29.6216 2.20794 21.7786 1.9965 9.83233 18.2571 21.1919 17.9079 -15.7634 TIMING: 9792000 CPU: 25481.4, 0.00257722/step Wall: 25481.4, 0.00257722/step, 0.148906 hours remaining, 211.355469 MB of memory in use. ENERGY: 9792000 624.8892 1748.8300 1743.2687 107.2528 -211878.2258 17934.3987 0.0000 0.0000 34700.6715 -155018.9149 300.9422 -189719.5863 -154920.2389 299.4578 -135.6937 -106.3795 561711.8476 7.8812 7.8968 LDB: ============= START OF LOAD BALANCING ============== 25485.4 LDB: ============== END OF LOAD BALANCING =============== 25485.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25485.4 LDB: ============= START OF LOAD BALANCING ============== 25485.7 LDB: Largest compute 5841 load 0.022687 is 19.0% of average load 0.119181 LDB: Average compute 0.001345 is 1.1% of average load 0.119181 LDB: TIME 25485.7 LOAD: AVG 0.119181 MAX 0.166395 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.516 MB LDB: TIME 25485.7 LOAD: AVG 0.119181 MAX 0.166395 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: TIME 25485.7 LOAD: AVG 0.119181 MAX 0.166395 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25485.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25485.7 PRESSURE: 9793000 93.6457 -95.7385 -160.416 -95.7388 354.664 82.6849 -160.417 82.6851 29.7228 GPRESSURE: 9793000 115.103 -50.7853 -109.594 -111.293 376.557 96.1057 -143.404 80.477 69.4122 PRESSAVG: 9793000 3.8111 -1.74564 34.1366 -1.74567 22.7129 15.2259 34.1366 15.2259 -25.1333 GPRESSAVG: 9793000 3.73307 -1.66815 33.7785 -2.22843 22.951 15.2921 34.4416 15.5709 -25.1037 TIMING: 9793000 CPU: 25484, 0.00259118/step Wall: 25484, 0.00259118/step, 0.148993 hours remaining, 210.515625 MB of memory in use. ENERGY: 9793000 535.0227 1833.9387 1724.2650 103.0803 -212561.5804 18407.0425 0.0000 0.0000 34659.5919 -155298.6393 300.5860 -189958.2312 -155196.6982 299.7095 159.3440 187.0240 560529.2385 0.4636 0.5268 PRESSURE: 9794000 -21.5157 -157.907 97.1827 -157.907 -326.016 60.5358 97.1824 60.5358 27.6327 GPRESSURE: 9794000 13.0547 -154.387 24.2393 -141.134 -301.878 18.4134 86.9192 107.936 62.975 PRESSAVG: 9794000 16.313 12.0324 2.86413 12.0324 -2.99386 18.0591 2.86413 18.0591 4.89343 GPRESSAVG: 9794000 16.2121 12.3192 2.84389 11.9525 -2.88342 17.9255 2.57015 17.8604 5.07267 TIMING: 9794000 CPU: 25486.6, 0.00257505/step Wall: 25486.6, 0.00257505/step, 0.14735 hours remaining, 210.515625 MB of memory in use. ENERGY: 9794000 593.5434 1796.1486 1732.0773 106.9878 -212274.9832 18213.7259 0.0000 0.0000 34546.5651 -155285.9352 299.6057 -189832.5003 -155190.1962 299.6165 -106.6330 -75.2827 563549.8191 6.0709 6.1338 PRESSURE: 9795000 -31.9112 -97.7782 -5.36023 -97.778 -8.20077 -7.85153 -5.36085 -7.85301 -77.9768 GPRESSURE: 9795000 18.1006 -84.153 -57.5011 -147.306 -13.6975 -10.4767 122.929 -16.4459 -13.8641 PRESSAVG: 9795000 -0.495691 -13.3935 -19.608 -13.3935 12.8927 14.793 -19.608 14.793 -9.7647 GPRESSAVG: 9795000 -0.416212 -13.5822 -19.4316 -13.202 12.7573 14.554 -19.372 14.9896 -9.76073 TIMING: 9795000 CPU: 25489.1, 0.00257532/step Wall: 25489.1, 0.00257532/step, 0.14665 hours remaining, 210.515625 MB of memory in use. ENERGY: 9795000 629.9689 1744.5773 1720.1743 92.9863 -212045.5969 18176.5795 0.0000 0.0000 34653.7547 -155027.5559 300.5353 -189681.3106 -154933.8081 299.0413 -39.3629 -3.1537 561003.4765 0.8774 0.8601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9795000 WRITING COORDINATES TO DCD FILE MD.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 210.347 127.93 51.0556 127.931 -19.8063 8.94852 51.0561 8.94818 267.357 GPRESSURE: 9796000 256.908 109.939 88.9906 139.264 9.01772 -17.7815 25.5001 21.4248 292.251 PRESSAVG: 9796000 3.6348 -11.3237 33.4696 -11.3237 -18.0683 28.6498 33.4696 28.6498 1.56729 GPRESSAVG: 9796000 3.54426 -11.368 33.4835 -11.3718 -18.016 28.6456 33.5224 28.8035 1.39996 TIMING: 9796000 CPU: 25491.7, 0.00259192/step Wall: 25491.7, 0.00259192/step, 0.146875 hours remaining, 210.515625 MB of memory in use. ENERGY: 9796000 618.1374 1806.3595 1719.7353 105.4479 -212675.5302 18514.0650 0.0000 0.0000 34531.1994 -155380.5856 299.4725 -189911.7850 -155295.0032 299.5109 152.6323 186.0589 561015.6929 -4.2887 -4.3573 LDB: ============= START OF LOAD BALANCING ============== 25495.8 LDB: ============== END OF LOAD BALANCING =============== 25495.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25495.8 LDB: ============= START OF LOAD BALANCING ============== 25496 LDB: Largest compute 5842 load 0.024750 is 20.8% of average load 0.119152 LDB: Average compute 0.001352 is 1.1% of average load 0.119152 LDB: TIME 25496 LOAD: AVG 0.119152 MAX 0.164682 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.316 MB LDB: TIME 25496 LOAD: AVG 0.119152 MAX 0.164682 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: TIME 25496 LOAD: AVG 0.119152 MAX 0.164682 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25496 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25496 PRESSURE: 9797000 41.3518 -27.1705 62.7443 -27.1722 66.0694 39.5346 62.7436 39.534 55.3668 GPRESSURE: 9797000 78.9813 -6.19632 -11.3704 1.928 90.3534 -35.1743 134.454 100.823 95.0193 PRESSAVG: 9797000 -34.424 21.4161 -17.4909 21.4162 8.71739 7.18395 -17.4909 7.1839 46.501 GPRESSAVG: 9797000 -34.2916 21.5071 -17.5563 21.7501 8.81852 7.25248 -17.7752 6.95515 46.4412 TIMING: 9797000 CPU: 25494.3, 0.00259044/step Wall: 25494.3, 0.00259044/step, 0.146072 hours remaining, 212.066406 MB of memory in use. ENERGY: 9797000 663.9204 1793.2327 1750.3561 107.6060 -212649.2072 18401.1860 0.0000 0.0000 34598.9348 -155333.9712 300.0599 -189932.9060 -155238.6594 299.4908 54.2627 88.1180 561393.2264 6.9315 6.9894 PRESSURE: 9798000 138.156 -93.8005 5.04033 -93.8009 -235.954 40.0998 5.04095 40.1022 -95.2513 GPRESSURE: 9798000 128.529 -118.763 5.25228 27.3343 -143.35 68.7045 -3.4109 83.8765 -80.8228 PRESSAVG: 9798000 -28.9329 36.9257 7.19865 36.9257 18.4468 4.78957 7.19861 4.78958 34.6164 GPRESSAVG: 9798000 -28.6685 37.1902 7.70679 36.5604 18.1017 5.17817 6.7824 4.69081 34.6284 TIMING: 9798000 CPU: 25496.9, 0.00257333/step Wall: 25496.9, 0.00257333/step, 0.144393 hours remaining, 212.136719 MB of memory in use. ENERGY: 9798000 627.6284 1785.8454 1741.8178 99.2474 -212446.5692 18339.3760 0.0000 0.0000 34498.8130 -155353.8412 299.1916 -189852.6542 -155257.1360 299.4304 -64.3498 -31.8813 561563.2856 8.0434 8.0205 PRESSURE: 9799000 -19.6927 75.7968 -235.494 75.7963 -213.982 -153.371 -235.492 -153.373 42.1181 GPRESSURE: 9799000 31.0628 33.1125 -215.325 21.2159 -189.657 -73.8984 -316.146 -94.6252 64.8558 PRESSAVG: 9799000 -19.8379 25.4194 5.61075 25.4194 -6.91183 18.1982 5.61069 18.1982 31.861 GPRESSAVG: 9799000 -20.1923 25.1737 5.2069 25.8451 -6.7323 17.9003 6.25779 18.333 32.1855 TIMING: 9799000 CPU: 25499.5, 0.00257403/step Wall: 25499.5, 0.00257403/step, 0.143717 hours remaining, 212.136719 MB of memory in use. ENERGY: 9799000 603.6087 1765.1388 1738.2335 110.4977 -212224.6777 18294.9190 0.0000 0.0000 34506.3029 -155205.9771 299.2566 -189712.2800 -155112.3404 299.5179 -63.8522 -31.2460 562609.5928 1.7038 1.7536 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9800000 WRITING COORDINATES TO RESTART FILE AT STEP 9800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9800000 135.09 -120.443 3.4794 -120.444 -18.4022 83.3414 3.47896 83.3419 79.4779 GPRESSURE: 9800000 132.586 -50.2474 -30.3354 -111.848 35.6675 -50.5444 -25.0373 108.652 128.033 PRESSAVG: 9800000 -13.6522 23.7298 -1.30746 23.7298 -7.17894 -13.938 -1.30748 -13.938 27.197 GPRESSAVG: 9800000 -13.6769 23.8727 -1.34841 23.5581 -7.09016 -13.893 -1.1933 -13.9607 26.8891 TIMING: 9800000 CPU: 25502, 0.00258343/step Wall: 25502, 0.00258343/step, 0.143524 hours remaining, 212.136719 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: 9800000 620.5004 1842.1471 1744.4766 98.6829 -212521.5823 18383.9602 0.0000 0.0000 34589.2026 -155242.6124 299.9755 -189831.8150 -155153.1075 299.3891 65.3885 98.7624 561148.1370 2.1219 2.0407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9800000 WRITING VELOCITIES TO RESTART FILE AT STEP 9800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25506.1 LDB: ============== END OF LOAD BALANCING =============== 25506.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25506.1 LDB: ============= START OF LOAD BALANCING ============== 25506.3 LDB: Largest compute 5842 load 0.025962 is 21.8% of average load 0.119318 LDB: Average compute 0.001350 is 1.1% of average load 0.119318 LDB: TIME 25506.4 LOAD: AVG 0.119318 MAX 0.165337 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.84 MB LDB: TIME 25506.4 LOAD: AVG 0.119318 MAX 0.165337 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.91 MB LDB: TIME 25506.4 LOAD: AVG 0.119318 MAX 0.165337 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25506.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25506.4 PRESSURE: 9801000 -59.279 -154.676 35.9748 -154.676 -131.821 97.1603 35.9745 97.1598 -152.865 GPRESSURE: 9801000 -57.1067 -91.103 14.447 -150.916 -100.673 174.329 27.8423 -12.916 -103.916 PRESSAVG: 9801000 4.64325 -26.5394 16.4384 -26.5394 27.7362 30.8245 16.4384 30.8245 -27.9624 GPRESSAVG: 9801000 4.7604 -26.6048 16.7862 -26.531 27.8718 30.7689 16.6758 30.5968 -28.3119 TIMING: 9801000 CPU: 25504.6, 0.0025895/step Wall: 25504.6, 0.0025895/step, 0.143142 hours remaining, 210.582031 MB of memory in use. ENERGY: 9801000 593.6430 1781.5486 1749.6395 102.6720 -212043.6454 17973.7492 0.0000 0.0000 34482.8614 -155359.5319 299.0533 -189842.3933 -155267.5581 299.4511 -114.6551 -87.2321 560654.5262 1.4723 1.4401 PRESSURE: 9802000 -142.681 -96.9083 -38.6312 -96.9084 -81.2808 54.4289 -38.6304 54.4288 -114.924 GPRESSURE: 9802000 -131.241 -79.4734 -131.935 -53.7756 -35.8423 -34.5073 13.5526 115.654 -76.9912 PRESSAVG: 9802000 -23.8861 4.22545 23.7944 4.22544 32.7413 -6.88471 23.7944 -6.88475 -13.6291 GPRESSAVG: 9802000 -23.8974 3.73271 23.8524 4.5842 32.4862 -6.63696 23.2371 -7.0708 -13.553 TIMING: 9802000 CPU: 25507.2, 0.00257194/step Wall: 25507.2, 0.00257194/step, 0.141457 hours remaining, 210.785156 MB of memory in use. ENERGY: 9802000 617.4841 1799.3561 1745.2763 108.3242 -212268.2027 18247.5040 0.0000 0.0000 34613.0975 -155137.1604 300.1827 -189750.2580 -155057.5361 299.6189 -112.9620 -81.3583 563010.5853 -1.5913 -1.6547 PRESSURE: 9803000 -301.399 5.92659 -15.6807 5.92665 81.4231 46.8828 -15.6809 46.8818 -217.379 GPRESSURE: 9803000 -257.649 10.9473 -44.8309 -33.5117 91.6535 80.0485 -13.5749 22.4416 -174.335 PRESSAVG: 9803000 -12.138 -19.7862 25.4286 -19.7862 6.78569 18.736 25.4285 18.736 2.14834 GPRESSAVG: 9803000 -12.3161 -19.4613 25.4758 -19.795 6.75345 18.8463 25.1905 19.1035 2.18968 TIMING: 9803000 CPU: 25509.8, 0.00257743/step Wall: 25509.8, 0.00257743/step, 0.141042 hours remaining, 210.785156 MB of memory in use. ENERGY: 9803000 587.1268 1787.6973 1745.8514 103.5374 -212048.2847 18211.7939 0.0000 0.0000 34495.7307 -155116.5472 299.1649 -189612.2779 -155024.2222 299.8243 -145.7851 -113.4437 563525.2928 -1.0680 -1.1243 PRESSURE: 9804000 223.703 34.6891 87.847 34.6901 30.8763 37.7456 87.8462 37.7445 66.3954 GPRESSURE: 9804000 255.705 44.8711 26.3882 55.2511 15.8451 10.7881 48.733 54.7049 148.547 PRESSAVG: 9804000 17.3955 10.9566 39.8775 10.9566 -39.4384 9.51386 39.8775 9.51382 21.808 GPRESSAVG: 9804000 17.5537 11.0302 39.5827 11.0044 -39.4545 9.52859 39.8759 8.87518 21.6438 TIMING: 9804000 CPU: 25512.4, 0.00257783/step Wall: 25512.4, 0.00257783/step, 0.140348 hours remaining, 210.785156 MB of memory in use. ENERGY: 9804000 588.1103 1760.6745 1714.9552 96.4279 -212509.7577 18332.5807 0.0000 0.0000 34954.2964 -155062.7127 303.1418 -190017.0090 -154971.1384 300.0398 106.9916 140.0322 560730.1613 -0.0783 -0.0856 LDB: ============= START OF LOAD BALANCING ============== 25516.4 LDB: ============== END OF LOAD BALANCING =============== 25516.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25516.4 LDB: ============= START OF LOAD BALANCING ============== 25516.7 LDB: Largest compute 5842 load 0.025459 is 21.3% of average load 0.119392 LDB: Average compute 0.001349 is 1.1% of average load 0.119392 LDB: TIME 25516.7 LOAD: AVG 0.119392 MAX 0.165932 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.645 MB LDB: TIME 25516.7 LOAD: AVG 0.119392 MAX 0.165932 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.645 MB LDB: TIME 25516.7 LOAD: AVG 0.119392 MAX 0.165932 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25516.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25516.7 PRESSURE: 9805000 89.4748 116.881 273.813 116.882 236.037 14.8725 273.814 14.8724 270.098 GPRESSURE: 9805000 98.8454 69.7056 267.523 221.294 288.827 -49.1994 222.496 45.5573 302.932 PRESSAVG: 9805000 1.53319 7.37188 30.1292 7.37189 -16.9272 3.77684 30.1292 3.77687 11.9575 GPRESSAVG: 9805000 1.48199 7.5271 30.4191 7.24417 -16.8246 3.59102 30.0885 4.20468 11.8379 TIMING: 9805000 CPU: 25515, 0.0025876/step Wall: 25515, 0.0025876/step, 0.140161 hours remaining, 212.121094 MB of memory in use. ENERGY: 9805000 579.7217 1867.4245 1729.4029 102.9778 -212379.9689 18540.9051 0.0000 0.0000 34487.5067 -155072.0303 299.0935 -189559.5370 -154982.6520 299.8467 198.5365 230.2014 562258.7199 -1.1455 -1.1682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9805000 WRITING COORDINATES TO DCD FILE MD.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 -123.479 62.611 -58.006 62.6099 44.9318 36.1983 -58.0043 36.1996 -108.474 GPRESSURE: 9806000 -101.007 110.319 -24.2248 98.5997 38.4243 -12.9827 -114.945 161.487 -21.749 PRESSAVG: 9806000 18.0796 -7.04157 11.4236 -7.04156 -11.1163 10.1373 11.4236 10.1373 5.89778 GPRESSAVG: 9806000 17.8916 -7.31783 11.5746 -7.06861 -10.9449 9.97614 11.3351 10.4327 5.9415 TIMING: 9806000 CPU: 25517.6, 0.00264675/step Wall: 25517.6, 0.00264675/step, 0.14263 hours remaining, 212.445312 MB of memory in use. ENERGY: 9806000 575.4682 1774.7921 1740.7728 107.2119 -212264.5281 18061.7317 0.0000 0.0000 34662.0894 -155342.4618 300.6076 -190004.5513 -155251.9299 299.7928 -62.3404 -28.1105 560767.2325 4.2870 4.2961 PRESSURE: 9807000 -155.925 136.049 79.8891 136.049 -242.751 -154.836 79.8883 -154.836 -136.751 GPRESSURE: 9807000 -49.4306 120.404 84.7324 168.556 -237.958 -158.969 61.2192 -106.047 -140.254 PRESSAVG: 9807000 -36.4385 10.6723 -16.9374 10.6723 17.1827 -0.653809 -16.9373 -0.653839 40.0514 GPRESSAVG: 9807000 -36.2226 10.726 -16.7133 10.7973 17.2867 -0.643276 -16.7726 -0.985597 39.8426 TIMING: 9807000 CPU: 25520.2, 0.00257451/step Wall: 25520.2, 0.00257451/step, 0.138022 hours remaining, 212.445312 MB of memory in use. ENERGY: 9807000 635.2906 1824.4719 1735.9393 95.4671 -212275.2823 18212.8629 0.0000 0.0000 34373.8210 -155397.4295 298.1076 -189771.2505 -155302.5239 299.6059 -178.4755 -142.5473 563269.6201 6.9319 6.9689 PRESSURE: 9808000 21.6126 3.58892 130.555 3.58926 36.5149 -86.8871 130.556 -86.8874 124.714 GPRESSURE: 9808000 53.0198 66.7607 164.383 15.4864 66.818 -71.3714 153.508 -21.3561 161.848 PRESSAVG: 9808000 1.69476 0.544482 -19.9601 0.544481 2.22422 4.46444 -19.9601 4.46444 -4.90566 GPRESSAVG: 9808000 1.65323 0.359256 -20.0527 0.489871 2.39024 4.78799 -20.0347 4.59458 -4.92282 TIMING: 9808000 CPU: 25522.7, 0.00257137/step Wall: 25522.7, 0.00257137/step, 0.13714 hours remaining, 212.445312 MB of memory in use. ENERGY: 9808000 621.0363 1719.6808 1722.5381 108.0081 -212876.9791 18581.9040 0.0000 0.0000 34583.7699 -155540.0418 299.9284 -190123.8117 -155448.8699 298.4391 60.9471 93.8952 561753.8688 -0.3289 -0.2931 LDB: ============= START OF LOAD BALANCING ============== 25526.8 LDB: ============== END OF LOAD BALANCING =============== 25526.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25526.8 LDB: ============= START OF LOAD BALANCING ============== 25527 LDB: Largest compute 5842 load 0.023801 is 20.0% of average load 0.119180 LDB: Average compute 0.001349 is 1.1% of average load 0.119180 LDB: TIME 25527 LOAD: AVG 0.11918 MAX 0.165797 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 25527 LOAD: AVG 0.11918 MAX 0.165797 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 25527 LOAD: AVG 0.11918 MAX 0.165797 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25527 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25527.1 PRESSURE: 9809000 81.7664 38.3523 123.294 38.353 -252.946 1.14457 123.294 1.14413 -213.738 GPRESSURE: 9809000 93.9312 -2.75486 91.7934 72.8306 -174.314 7.31918 124.066 -22.8282 -196.014 PRESSAVG: 9809000 0.937337 23.1548 30.4018 23.1548 12.3544 -16.0144 30.4018 -16.0145 4.67996 GPRESSAVG: 9809000 0.747251 23.2623 30.2656 23.0167 12.6233 -16.0588 30.4044 -16.074 4.55727 TIMING: 9809000 CPU: 25525.3, 0.00257925/step Wall: 25525.3, 0.00257925/step, 0.136843 hours remaining, 211.417969 MB of memory in use. ENERGY: 9809000 585.3577 1797.9521 1729.6637 102.0445 -211985.5810 18013.4715 0.0000 0.0000 34306.3238 -155450.7676 297.5222 -189757.0915 -155359.7180 298.2836 -128.3059 -92.1324 562806.2129 5.9906 5.9759 WRITING COORDINATES TO DCD FILE MD.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: 9810000 -64.3811 119.493 109.476 119.494 -230.901 -39.1466 109.475 -39.1474 -246.577 GPRESSURE: 9810000 -53.9927 243.52 34.426 -29.2223 -221.235 -114.272 202.494 13.3121 -160.455 PRESSAVG: 9810000 13.5546 8.81813 0.133871 8.81814 -24.0691 -9.42041 0.133849 -9.42048 -8.7632 GPRESSAVG: 9810000 13.5779 8.58031 0.350227 8.96126 -24.2941 -9.40331 -0.0879807 -9.56812 -8.62935 TIMING: 9810000 CPU: 25528.2, 0.00288862/step Wall: 25528.2, 0.00288862/step, 0.152455 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: 9810000 618.2795 1764.5919 1733.6894 102.1072 -211828.1017 17834.3492 0.0000 0.0000 34361.3495 -155413.7350 297.9994 -189775.0845 -155318.0880 299.4388 -180.6198 -145.2276 561591.8297 -6.4259 -6.4485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9810000 PRESSURE: 9811000 -383.91 -4.13107 4.70934 -4.13183 -120.564 -74.6266 4.70892 -74.6269 -90.3375 GPRESSURE: 9811000 -314.919 22.8154 -25.525 -22.1789 -89.2442 -66.7861 -8.54476 -44.3112 -105.666 PRESSAVG: 9811000 -14.6923 16.6016 -15.4134 16.6016 -5.34875 16.9416 -15.4134 16.9415 36.7065 GPRESSAVG: 9811000 -14.8329 16.7343 -15.031 16.3229 -5.35794 16.8767 -15.3557 17.0317 36.6924 TIMING: 9811000 CPU: 25530.8, 0.0025639/step Wall: 25530.8, 0.0025639/step, 0.134605 hours remaining, 211.417969 MB of memory in use. ENERGY: 9811000 601.2521 1804.1543 1730.1752 99.2389 -211829.7021 17962.0434 0.0000 0.0000 34596.5017 -155036.3364 300.0388 -189632.8382 -154945.2099 299.6737 -198.2706 -169.9433 564905.7167 5.5552 5.5005 PRESSURE: 9812000 -102.233 -57.7748 20.5853 -57.7752 -108.681 105.595 20.5849 105.595 -140.239 GPRESSURE: 9812000 -74.4012 -137.257 -25.5369 51.5033 -124.016 67.1529 21.5921 59.0109 -62.604 PRESSAVG: 9812000 29.7625 22.3238 -2.05777 22.3238 3.2752 22.7786 -2.05781 22.7785 -42.9041 GPRESSAVG: 9812000 29.879 22.0471 -2.38149 22.6654 3.41612 22.8742 -1.93574 22.7025 -43.073 TIMING: 9812000 CPU: 25533.4, 0.00257499/step Wall: 25533.4, 0.00257499/step, 0.134472 hours remaining, 211.417969 MB of memory in use. ENERGY: 9812000 587.7544 1846.2901 1741.8517 94.7971 -212154.6888 18141.9803 0.0000 0.0000 34566.6124 -155175.4029 299.7796 -189742.0152 -155087.1233 299.4653 -117.0512 -87.0072 563680.7515 -3.2888 -3.2593 LDB: ============= START OF LOAD BALANCING ============== 25537.4 LDB: ============== END OF LOAD BALANCING =============== 25537.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25537.4 LDB: ============= START OF LOAD BALANCING ============== 25537.6 LDB: Largest compute 5842 load 0.024441 is 20.5% of average load 0.119205 LDB: Average compute 0.001346 is 1.1% of average load 0.119205 LDB: TIME 25537.7 LOAD: AVG 0.119205 MAX 0.163433 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 214.438 MB LDB: TIME 25537.7 LOAD: AVG 0.119205 MAX 0.163433 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.641 MB LDB: TIME 25537.7 LOAD: AVG 0.119205 MAX 0.163433 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 214.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25537.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25537.7 PRESSURE: 9813000 161.272 169.891 -43.9751 169.891 167.493 9.90018 -43.9748 9.89899 -126.387 GPRESSURE: 9813000 193.532 107.552 -41.0831 284.442 165.222 -75.8033 -6.70046 61.2388 -45.7933 PRESSAVG: 9813000 -28.1519 20.8768 7.93522 20.8768 28.5035 34.9992 7.9352 34.9993 2.88622 GPRESSAVG: 9813000 -28.2053 20.9838 7.59654 21.0473 28.4887 35.3648 8.1497 34.7383 3.03287 TIMING: 9813000 CPU: 25535.9, 0.00258402/step Wall: 25535.9, 0.00258402/step, 0.134225 hours remaining, 211.601562 MB of memory in use. ENERGY: 9813000 592.1853 1819.6297 1741.9377 108.8556 -212289.6802 18327.6436 0.0000 0.0000 34706.9403 -154992.4879 300.9966 -189699.4283 -154896.7421 300.0334 67.4592 104.3204 561984.4562 1.0793 1.1054 PRESSURE: 9814000 -225.312 -32.6177 -123.092 -32.6188 -223.099 85.3852 -123.092 85.3869 -96.4769 GPRESSURE: 9814000 -148.122 -65.8179 -164.734 12.2434 -201.368 177.804 -40.0918 17.9582 -93.5562 PRESSAVG: 9814000 4.13033 19.1207 -0.477393 19.1207 -10.5965 5.94178 -0.477398 5.94177 13.9109 GPRESSAVG: 9814000 4.11146 19.2674 -0.334629 18.9078 -10.8522 5.84856 -0.465367 6.08427 13.9701 TIMING: 9814000 CPU: 25538.5, 0.00256169/step Wall: 25538.5, 0.00256169/step, 0.132354 hours remaining, 211.804688 MB of memory in use. ENERGY: 9814000 600.0859 1785.2377 1736.8066 106.6779 -211903.6945 17877.0222 0.0000 0.0000 34565.0275 -155232.8367 299.7658 -189797.8642 -155137.8305 300.3097 -181.6295 -147.6820 561477.8034 2.4816 2.4098 PRESSURE: 9815000 -106.667 -38.6343 166.825 -38.6346 -79.7705 90.5438 166.825 90.5441 65.9339 GPRESSURE: 9815000 -34.1886 -25.9036 166.264 -13.2176 -7.74177 91.1585 126.179 140.191 30.2529 PRESSAVG: 9815000 26.1402 13.7907 -22.8343 13.7907 -29.3138 -5.08805 -22.8343 -5.08803 -3.72581 GPRESSAVG: 9815000 26.0148 13.5406 -22.4448 13.8696 -29.0924 -5.0859 -22.8965 -5.23108 -3.87025 TIMING: 9815000 CPU: 25541.1, 0.00257219/step Wall: 25541.1, 0.00257219/step, 0.132182 hours remaining, 211.804688 MB of memory in use. ENERGY: 9815000 641.3247 1740.4550 1718.7013 97.5417 -212724.9746 18388.8336 0.0000 0.0000 34477.2158 -155660.9025 299.0043 -190138.1182 -155567.3102 298.9037 -40.1677 -3.8925 562295.4934 -2.2998 -2.3159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9815000 WRITING COORDINATES TO DCD FILE MD.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 -197.268 -124.091 -152.764 -124.092 67.718 -79.7193 -152.764 -79.7212 -48.9236 GPRESSURE: 9816000 -137.552 -100.216 -217.374 -153.739 40.3465 -16.544 -118.865 -127.798 18.0291 PRESSAVG: 9816000 5.83233 -29.1633 -3.28724 -29.1633 -4.7104 -5.2513 -3.28722 -5.2513 -4.21601 GPRESSAVG: 9816000 5.92246 -28.7306 -3.73998 -29.4741 -4.89673 -5.72701 -2.71887 -4.51288 -4.2364 TIMING: 9816000 CPU: 25543.9, 0.0028244/step Wall: 25543.9, 0.0028244/step, 0.144358 hours remaining, 211.804688 MB of memory in use. ENERGY: 9816000 583.5001 1778.9194 1768.8686 121.5891 -212045.6512 18266.3180 0.0000 0.0000 34444.4649 -155081.9911 298.7203 -189526.4560 -154984.6490 299.4406 -59.4913 -26.3920 562744.4709 -1.0314 -1.0702 LDB: ============= START OF LOAD BALANCING ============== 25547.9 LDB: ============== END OF LOAD BALANCING =============== 25547.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25547.9 LDB: ============= START OF LOAD BALANCING ============== 25548.2 LDB: Largest compute 5842 load 0.024956 is 20.9% of average load 0.119248 LDB: Average compute 0.001351 is 1.1% of average load 0.119248 LDB: TIME 25548.2 LOAD: AVG 0.119248 MAX 0.165039 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.863 MB LDB: TIME 25548.2 LOAD: AVG 0.119248 MAX 0.165039 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.008 MB LDB: TIME 25548.2 LOAD: AVG 0.119248 MAX 0.165039 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.008 MB LDB: ============== END OF LOAD BALANCING =============== 25548.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25548.2 PRESSURE: 9817000 -159.954 36.3227 88.7734 36.3217 141.473 -7.4149 88.7737 -7.41398 -229.007 GPRESSURE: 9817000 -147.697 116.047 117.374 -63.3304 161.024 12.8996 21.2827 -17.7556 -163.897 PRESSAVG: 9817000 -8.44846 -30.0195 -5.94882 -30.0195 -27.1565 16.4091 -5.94877 16.4092 38.9021 GPRESSAVG: 9817000 -8.76152 -29.7157 -5.72501 -29.7474 -27.1457 16.4674 -5.87897 16.2429 39.1436 TIMING: 9817000 CPU: 25546.5, 0.0025853/step Wall: 25546.5, 0.0025853/step, 0.13142 hours remaining, 210.585938 MB of memory in use. ENERGY: 9817000 575.8833 1807.3105 1712.6171 111.7928 -211889.6797 18011.5407 0.0000 0.0000 34533.3221 -155137.2132 299.4909 -189670.5353 -155038.7277 300.3875 -82.4962 -50.1898 563532.8889 1.0991 1.0788 PRESSURE: 9818000 150.76 -36.8128 -241.928 -36.8125 97.8851 -121.512 -241.928 -121.51 106.965 GPRESSURE: 9818000 172.135 -73.386 -204.625 106.205 132.465 -134.49 -255.503 -185.475 130.064 PRESSAVG: 9818000 -35.8036 -0.975826 -18.6987 -0.975819 12.1902 3.56395 -18.6987 3.56393 40.2988 GPRESSAVG: 9818000 -35.5331 -1.16259 -18.585 -0.710965 12.1313 4.18132 -19.1351 3.43336 40.1988 TIMING: 9818000 CPU: 25549.1, 0.00257663/step Wall: 25549.1, 0.00257663/step, 0.130263 hours remaining, 210.785156 MB of memory in use. ENERGY: 9818000 587.3496 1764.9110 1715.0652 98.4655 -212207.9940 18343.1627 0.0000 0.0000 34687.9790 -155011.0609 300.8321 -189699.0400 -154920.6155 299.6239 118.5365 144.8879 561750.0472 5.5618 5.5990 PRESSURE: 9819000 -91.5946 139.763 -75.727 139.763 -243.255 24.5369 -75.7264 24.5381 77.8502 GPRESSURE: 9819000 -37.5056 64.578 -108.487 201.277 -200.129 15.6786 -78.5278 91.7237 85.354 PRESSAVG: 9819000 -5.14385 -7.62905 -25.8408 -7.62901 -5.57913 -25.1127 -25.8408 -25.1126 13.017 GPRESSAVG: 9819000 -5.23996 -8.02039 -25.6053 -7.35306 -5.65012 -25.1641 -26.0657 -25.0209 12.8902 TIMING: 9819000 CPU: 25551.6, 0.00257986/step Wall: 25551.6, 0.00257986/step, 0.12971 hours remaining, 210.785156 MB of memory in use. ENERGY: 9819000 647.3338 1755.5972 1734.0704 83.0408 -212215.3266 18305.4296 0.0000 0.0000 34419.3612 -155270.4936 298.5025 -189689.8548 -155177.3985 299.5204 -85.6664 -50.7602 562422.6094 0.7647 0.6667 PRESSURE: 9820000 -382.977 -206.71 109.606 -206.71 -118.662 -73.0953 109.606 -73.0943 106.658 GPRESSURE: 9820000 -334.551 -250.166 90.5649 -112.732 -74.2689 44.3099 98.8479 -124.938 114.222 PRESSAVG: 9820000 -38.7223 -7.12899 4.25402 -7.12898 3.01465 -30.6716 4.25403 -30.6715 49.5425 GPRESSAVG: 9820000 -38.8073 -6.80503 4.24037 -7.16255 3.10149 -30.4768 4.77101 -30.4023 49.5434 TIMING: 9820000 CPU: 25554.2, 0.00257728/step Wall: 25554.2, 0.00257728/step, 0.128864 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: 9820000 621.4278 1811.0574 1723.8683 101.3265 -212091.5199 17940.5159 0.0000 0.0000 34545.0651 -155348.2590 299.5927 -189893.3241 -155257.9601 299.1513 -131.6604 -98.1993 561277.4671 4.6116 4.6125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9820000 WRITING COORDINATES TO DCD FILE MD.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 ============== 25558.3 LDB: ============== END OF LOAD BALANCING =============== 25558.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25558.3 LDB: ============= START OF LOAD BALANCING ============== 25558.6 LDB: Largest compute 5842 load 0.025243 is 21.2% of average load 0.119255 LDB: Average compute 0.001351 is 1.1% of average load 0.119255 LDB: TIME 25558.6 LOAD: AVG 0.119255 MAX 0.16642 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.867 MB LDB: TIME 25558.6 LOAD: AVG 0.119255 MAX 0.16642 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 25558.6 LOAD: AVG 0.119255 MAX 0.16642 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: ============== END OF LOAD BALANCING =============== 25558.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25558.6 PRESSURE: 9821000 -123.782 143.667 88.8993 143.667 184.647 -37.9703 88.899 -37.9706 53.9689 GPRESSURE: 9821000 -74.136 176.024 -7.13042 183.942 161.207 -4.43817 93.0877 44.9336 133.611 PRESSAVG: 9821000 -17.6421 -2.71818 -4.92115 -2.71821 -3.47439 16.4448 -4.92112 16.4448 14.162 GPRESSAVG: 9821000 -17.6959 -3.21922 -5.49971 -2.69135 -3.35093 16.2353 -4.72402 16.5099 14.1196 TIMING: 9821000 CPU: 25556.9, 0.00266707/step Wall: 25556.9, 0.00266707/step, 0.132612 hours remaining, 210.136719 MB of memory in use. ENERGY: 9821000 593.5376 1739.7378 1725.3803 102.1997 -212796.7495 18383.1583 0.0000 0.0000 34558.5621 -155694.1736 299.7098 -190252.7357 -155591.8633 298.8342 38.2780 73.5608 562976.3449 -2.3182 -2.3091 PRESSURE: 9822000 187.183 297.537 20.1556 297.536 144.44 191.645 20.1551 191.645 -8.82495 GPRESSURE: 9822000 153.269 246.529 -12.9415 319.366 177.93 206.28 15.9826 281.847 89.5395 PRESSAVG: 9822000 -1.24794 11.8244 10.6748 11.8244 -7.03285 -12.2384 10.6748 -12.2384 -6.77256 GPRESSAVG: 9822000 -1.1884 12.2776 11.1012 11.61 -7.31055 -12.4245 10.9586 -12.582 -6.45379 TIMING: 9822000 CPU: 25559.5, 0.00257284/step Wall: 25559.5, 0.00257284/step, 0.127212 hours remaining, 210.136719 MB of memory in use. ENERGY: 9822000 589.7552 1783.6102 1727.8410 103.7246 -212738.6642 18487.8823 0.0000 0.0000 34517.3021 -155528.5488 299.3519 -190045.8509 -155432.0586 298.4654 107.5993 140.2462 561183.9615 -5.0178 -4.9842 PRESSURE: 9823000 80.7544 98.4058 12.921 98.4056 -115.928 -6.57676 12.9201 -6.57777 -61.3718 GPRESSURE: 9823000 107.089 17.3849 32.1481 144.44 -47.4053 71.4137 84.8695 5.1516 -43.8738 PRESSAVG: 9823000 0.902636 -3.88208 -15.575 -3.88207 21.423 5.43091 -15.575 5.43092 -20.2159 GPRESSAVG: 9823000 0.849792 -3.84341 -15.3122 -3.58403 21.5403 5.88192 -16.0285 5.40898 -20.4614 TIMING: 9823000 CPU: 25562, 0.00257024/step Wall: 25562, 0.00257024/step, 0.12637 hours remaining, 210.136719 MB of memory in use. ENERGY: 9823000 598.2293 1759.4413 1740.4181 102.6969 -212500.1112 18340.1311 0.0000 0.0000 34473.1848 -155486.0098 298.9693 -189959.1946 -155390.3190 299.0111 -32.1818 5.2699 561821.0485 0.7032 0.6429 PRESSURE: 9824000 -563.369 -127.895 -113.222 -127.895 105.449 73.9241 -113.221 73.924 -232.998 GPRESSURE: 9824000 -472.211 -52.516 -29.6553 -159.153 119.29 25.8933 -10.6622 40.3594 -244.549 PRESSAVG: 9824000 -15.2601 4.24431 10.0152 4.24433 24.7592 16.1261 10.0152 16.1261 8.70314 GPRESSAVG: 9824000 -15.1282 4.80423 9.72664 4.00372 24.6468 15.5276 10.7513 16.515 8.68475 TIMING: 9824000 CPU: 25564.6, 0.00257142/step Wall: 25564.6, 0.00257142/step, 0.125714 hours remaining, 210.136719 MB of memory in use. ENERGY: 9824000 643.5746 1826.1272 1755.3196 96.0345 -212412.3210 18166.4751 0.0000 0.0000 34658.4482 -155266.3417 300.5760 -189924.7899 -155173.7201 299.3812 -230.3061 -199.1567 561324.0591 6.0674 6.0678 LDB: ============= START OF LOAD BALANCING ============== 25568.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25568.6 LDB: =============== DONE WITH MIGRATION ================ 25568.6 LDB: ============= START OF LOAD BALANCING ============== 25568.9 LDB: Largest compute 5842 load 0.024084 is 20.2% of average load 0.119214 LDB: Average compute 0.001347 is 1.1% of average load 0.119214 LDB: TIME 25568.9 LOAD: AVG 0.119214 MAX 0.163584 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 25568.9 LOAD: AVG 0.119214 MAX 0.163584 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.641 MB LDB: TIME 25568.9 LOAD: AVG 0.119214 MAX 0.163584 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25568.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25568.9 PRESSURE: 9825000 62.8869 -14.9032 50.7385 -14.9033 -114.441 -97.9731 50.7379 -97.9746 -135.711 GPRESSURE: 9825000 47.0613 -59.0295 111.371 48.0913 -117.826 -37.6538 38.7659 -198.172 -17.9123 PRESSAVG: 9825000 -4.07803 -5.30168 5.83506 -5.30168 39.3261 -14.1994 5.83509 -14.1994 -31.2733 GPRESSAVG: 9825000 -4.14085 -5.55542 5.87697 -5.21963 39.2902 -14.1725 5.06822 -13.8525 -31.2232 TIMING: 9825000 CPU: 25567.2, 0.00257388/step Wall: 25567.2, 0.00257388/step, 0.125119 hours remaining, 211.296875 MB of memory in use. ENERGY: 9825000 645.4238 1813.0538 1750.5637 99.4238 -212419.2186 18267.9310 0.0000 0.0000 34482.6722 -155360.1504 299.0516 -189842.8225 -155275.2666 299.0386 -62.4218 -29.5591 561238.1757 1.3249 1.3087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9825000 WRITING COORDINATES TO DCD FILE MD.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 -8.27558 -174.711 77.5869 -174.711 261.572 2.12749 77.588 2.12873 110.455 GPRESSURE: 9826000 19.098 -144.911 122.748 -145.295 319.18 29.5289 33.5637 -22.8313 135.193 PRESSAVG: 9826000 -13.7499 -14.0784 -8.21986 -14.0784 3.9366 -26.8932 -8.21983 -26.8932 4.96811 GPRESSAVG: 9826000 -13.5125 -14.2884 -8.08163 -14.3239 4.05311 -26.9543 -8.33984 -27.5578 4.86717 TIMING: 9826000 CPU: 25571.8, 0.00461962/step Wall: 25571.8, 0.00461962/step, 0.223282 hours remaining, 211.500000 MB of memory in use. ENERGY: 9826000 589.2747 1870.8116 1747.6367 95.1202 -212514.0566 18495.0029 0.0000 0.0000 34185.3601 -155530.8504 296.4732 -189716.2105 -155449.4282 299.2227 121.2503 157.8235 559691.9644 -1.6151 -1.5307 PRESSURE: 9827000 34.2031 79.5177 8.02822 79.5185 -350.457 -85.4766 8.0282 -85.475 -44.2301 GPRESSURE: 9827000 83.0251 10.3963 35.3246 160.262 -317.176 -139.579 -37.7239 3.72891 -18.7676 PRESSAVG: 9827000 28.0968 -9.86073 -9.34938 -9.86075 -15.4021 1.37967 -9.34936 1.37969 -17.3822 GPRESSAVG: 9827000 28.1569 -9.43919 -9.67322 -9.92892 -15.7422 1.87286 -8.95003 1.2523 -17.1869 TIMING: 9827000 CPU: 25574.4, 0.00256291/step Wall: 25574.4, 0.00256291/step, 0.123162 hours remaining, 211.500000 MB of memory in use. ENERGY: 9827000 614.9659 1832.3828 1741.3293 103.7323 -212450.6607 18338.2529 0.0000 0.0000 34262.5720 -155557.4256 297.1428 -189819.9976 -155462.7451 298.5653 -120.1612 -84.3062 563625.8948 -1.5625 -1.5908 PRESSURE: 9828000 42.8563 38.4225 -155.855 38.4221 -13.1768 -6.04035 -155.855 -6.04113 -135.482 GPRESSURE: 9828000 69.1132 4.63843 -210.813 -8.98079 77.809 55.783 -163.839 -47.6755 -154.957 PRESSAVG: 9828000 10.7727 24.9019 -11.1043 24.902 -28.8167 -2.71887 -11.1042 -2.71884 11.4779 GPRESSAVG: 9828000 10.9377 24.0998 -10.6706 25.0486 -28.5463 -2.75524 -11.2347 -2.77403 11.3283 TIMING: 9828000 CPU: 25576.9, 0.00257418/step Wall: 25576.9, 0.00257418/step, 0.122989 hours remaining, 211.500000 MB of memory in use. ENERGY: 9828000 592.1115 1777.4612 1747.1442 100.4858 -212607.6440 18332.5475 0.0000 0.0000 34403.3661 -155654.5277 298.3638 -190057.8938 -155561.0860 298.6301 -35.2674 -2.6783 562855.1049 -2.1887 -2.0934 LDB: ============= START OF LOAD BALANCING ============== 25581 LDB: ============== END OF LOAD BALANCING =============== 25581 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25581 LDB: ============= START OF LOAD BALANCING ============== 25581.2 LDB: Largest compute 5842 load 0.023823 is 20.0% of average load 0.119223 LDB: Average compute 0.001345 is 1.1% of average load 0.119223 LDB: TIME 25581.2 LOAD: AVG 0.119223 MAX 0.166665 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 25581.2 LOAD: AVG 0.119223 MAX 0.166665 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: TIME 25581.2 LOAD: AVG 0.119223 MAX 0.166665 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.555 MB LDB: ============== END OF LOAD BALANCING =============== 25581.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25581.2 PRESSURE: 9829000 82.4195 -71.2176 124.913 -71.2182 155.061 -122.349 124.913 -122.35 185.111 GPRESSURE: 9829000 38.0785 -64.0593 185.417 -37.4699 235.929 -150.509 146.921 -107.779 238.734 PRESSAVG: 9829000 -2.54174 5.79819 -7.18192 5.7982 15.7638 36.4998 -7.18192 36.4998 -8.30034 GPRESSAVG: 9829000 -2.76906 6.5233 -7.50152 5.9093 15.8744 36.0383 -7.34434 36.5937 -8.19843 TIMING: 9829000 CPU: 25579.5, 0.0025894/step Wall: 25579.5, 0.0025894/step, 0.122997 hours remaining, 212.890625 MB of memory in use. ENERGY: 9829000 587.5554 1842.7543 1737.3826 106.6199 -212669.5296 18325.0525 0.0000 0.0000 34687.1783 -155382.9866 300.8252 -190070.1648 -155298.2842 298.5624 140.8640 170.9138 560455.7011 1.6406 1.6356 PRESSURE: 9830000 205.791 -91.9205 -60.4031 -91.9213 -33.3007 -78.2753 -60.4041 -78.2763 48.5613 GPRESSURE: 9830000 194.935 -157.804 -15.9815 -50.7776 44.9004 24.8249 -157.058 -182.427 79.9833 PRESSAVG: 9830000 1.05817 -25.983 15.5697 -25.983 -18.6202 -26.4725 15.5697 -26.4725 20.0182 GPRESSAVG: 9830000 0.921011 -26.3214 15.4336 -25.5668 -18.7176 -26.2522 15.4888 -26.3984 20.094 TIMING: 9830000 CPU: 25582.1, 0.00256591/step Wall: 25582.1, 0.00256591/step, 0.121168 hours remaining, 213.089844 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: 9830000 576.1761 1747.1086 1764.3980 101.1403 -212575.1133 18413.3854 0.0000 0.0000 34523.3938 -155449.5110 299.4048 -189972.9048 -155362.8309 299.8638 73.6838 106.6064 561966.3967 0.8187 0.7658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9830000 WRITING COORDINATES TO DCD FILE MD.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 -65.9009 -212.549 -120.138 -212.549 -21.3871 -182.361 -120.138 -182.362 -171.982 GPRESSURE: 9831000 -55.8642 -179.381 -109.077 -203.017 36.9375 -142.479 -125.231 -219.532 -145.778 PRESSAVG: 9831000 6.5682 -2.34622 -4.08213 -2.34626 4.22399 10.7756 -4.08215 10.7755 -5.81146 GPRESSAVG: 9831000 6.8336 -2.35612 -3.68489 -2.55993 4.29671 10.8868 -4.28096 10.8412 -6.12497 TIMING: 9831000 CPU: 25584.7, 0.00257919/step Wall: 25584.7, 0.00257919/step, 0.121078 hours remaining, 213.089844 MB of memory in use. ENERGY: 9831000 598.5473 1711.6631 1747.3646 108.0330 -212230.7900 18156.7810 0.0000 0.0000 34261.2815 -155647.1195 297.1316 -189908.4011 -155558.3109 298.5608 -86.4234 -54.9016 561502.8034 1.6602 1.6684 PRESSURE: 9832000 -127.796 48.1151 4.68979 48.1141 152.223 -6.19561 4.69054 -6.19618 41.2149 GPRESSURE: 9832000 -115.137 11.0868 16.0323 23.5976 174.193 -37.6367 -0.38764 -31.7364 103.714 PRESSAVG: 9832000 -8.9508 5.01318 -12.8154 5.01319 31.9546 2.46312 -12.8153 2.46313 -5.86673 GPRESSAVG: 9832000 -9.04088 5.15655 -13.0495 5.42015 31.9551 2.74024 -12.7917 1.97624 -5.8253 TIMING: 9832000 CPU: 25587.2, 0.00255983/step Wall: 25587.2, 0.00255983/step, 0.119459 hours remaining, 213.089844 MB of memory in use. ENERGY: 9832000 561.5160 1766.1598 1752.4536 111.1677 -212649.4462 18397.1658 0.0000 0.0000 34716.5710 -155344.4123 301.0801 -190060.9833 -155245.7066 298.7090 21.8807 54.2568 561825.0519 5.7124 5.6963 LDB: ============= START OF LOAD BALANCING ============== 25591.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25591.3 LDB: =============== DONE WITH MIGRATION ================ 25591.3 LDB: ============= START OF LOAD BALANCING ============== 25591.5 LDB: Largest compute 5842 load 0.024144 is 20.2% of average load 0.119258 LDB: Average compute 0.001345 is 1.1% of average load 0.119258 LDB: TIME 25591.5 LOAD: AVG 0.119258 MAX 0.166443 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 25591.5 LOAD: AVG 0.119258 MAX 0.166443 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: TIME 25591.5 LOAD: AVG 0.119258 MAX 0.166443 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25591.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25591.5 PRESSURE: 9833000 -311.354 91.5815 3.06065 91.5815 -302.296 -45.4044 3.06186 -45.4044 -305.88 GPRESSURE: 9833000 -295.458 54.2717 70.1758 141.251 -267.567 4.40003 -44.3489 -70.0028 -251.98 PRESSAVG: 9833000 27.6604 -42.0342 -25.1216 -42.0342 -9.66907 2.87502 -25.1216 2.87496 -29.0945 GPRESSAVG: 9833000 27.6405 -41.9553 -25.1717 -41.9801 -9.5036 2.79422 -24.8801 3.26088 -29.2579 TIMING: 9833000 CPU: 25589.8, 0.00257868/step Wall: 25589.8, 0.00257868/step, 0.119622 hours remaining, 213.726562 MB of memory in use. ENERGY: 9833000 625.9816 1774.0222 1731.2914 85.8868 -211946.7677 17756.0739 0.0000 0.0000 34393.3291 -155580.1828 298.2768 -189973.5119 -155490.2022 299.2006 -306.5098 -271.6683 561517.0617 -3.7011 -3.7070 PRESSURE: 9834000 -45.5008 34.9222 119.072 34.9215 9.29451 48.0013 119.073 48.0005 -203.673 GPRESSURE: 9834000 -59.0493 19.5337 154.884 44.2939 45.743 -24.272 152.619 51.866 -134.772 PRESSAVG: 9834000 9.45969 22.6009 -10.5609 22.6009 22.486 -5.22545 -10.5609 -5.22544 -21.2634 GPRESSAVG: 9834000 9.14069 22.5383 -10.6667 22.4974 22.4575 -5.47588 -10.3459 -5.50564 -21.1695 TIMING: 9834000 CPU: 25592.4, 0.00255627/step Wall: 25592.4, 0.00255627/step, 0.117872 hours remaining, 213.796875 MB of memory in use. ENERGY: 9834000 556.5510 1807.0027 1725.8260 96.6733 -211848.8598 17999.4755 0.0000 0.0000 34472.6205 -155190.7107 298.9644 -189663.3312 -155094.7433 298.8613 -79.9599 -49.3594 563029.4193 3.5608 3.4762 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9835000 WRITING COORDINATES TO RESTART FILE AT STEP 9835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9835000 -124.424 -140.452 -31.0718 -140.453 -9.32533 35.6043 -31.0717 35.6035 -44.6292 GPRESSURE: 9835000 -57.6354 -52.4323 -60.3789 -138.012 -9.94865 68.8516 -29.9194 -50.1095 -1.76257 PRESSAVG: 9835000 10.5607 -31.169 -29.8506 -31.1691 -6.6278 -32.8425 -29.8506 -32.8425 4.50014 GPRESSAVG: 9835000 10.7091 -31.404 -29.7033 -31.558 -6.55913 -32.7272 -30.0949 -33.2526 4.35178 TIMING: 9835000 CPU: 25595, 0.00261943/step Wall: 25595, 0.00261943/step, 0.120057 hours remaining, 213.796875 MB of memory in use. ENERGY: 9835000 600.1945 1742.8703 1727.0546 112.3268 -212128.2396 18062.4856 0.0000 0.0000 34640.6747 -155242.6331 300.4219 -189883.3078 -155142.9850 299.8909 -59.4597 -23.1155 561635.9613 2.8110 2.8339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9835000 WRITING VELOCITIES TO RESTART FILE AT STEP 9835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9836000 -52.8338 -10.7937 50.1409 -10.7933 -178.769 23.5231 50.1394 23.5228 -2.24372 GPRESSURE: 9836000 36.7248 16.3598 68.3175 -5.72628 -137.95 21.2049 28.6485 -16.3235 -20.9242 PRESSAVG: 9836000 -12.9687 -19.3012 3.12988 -19.3012 -23.4883 -1.45993 3.12987 -1.45992 29.3974 GPRESSAVG: 9836000 -13.3696 -19.0063 2.72717 -19.3214 -23.4908 -0.985538 3.41629 -1.00357 29.5869 TIMING: 9836000 CPU: 25597.5, 0.00257249/step Wall: 25597.5, 0.00257249/step, 0.117191 hours remaining, 213.796875 MB of memory in use. ENERGY: 9836000 603.0093 1761.3026 1715.3677 107.3899 -212318.2487 18267.6950 0.0000 0.0000 34426.5890 -155436.8954 298.5652 -189863.4843 -155349.5391 299.1576 -77.9487 -40.7165 562562.5706 -2.3532 -2.4245 LDB: ============= START OF LOAD BALANCING ============== 25601.6 LDB: ============== END OF LOAD BALANCING =============== 25601.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25601.6 LDB: ============= START OF LOAD BALANCING ============== 25601.8 LDB: Largest compute 5842 load 0.022558 is 18.9% of average load 0.119220 LDB: Average compute 0.001347 is 1.1% of average load 0.119220 LDB: TIME 25601.8 LOAD: AVG 0.11922 MAX 0.161958 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.633 MB LDB: TIME 25601.8 LOAD: AVG 0.11922 MAX 0.161958 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: TIME 25601.8 LOAD: AVG 0.11922 MAX 0.161958 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25601.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25601.8 PRESSURE: 9837000 86.2955 24.8693 50.9018 24.871 87.5287 -210.885 50.9025 -210.884 380.834 GPRESSURE: 9837000 113.607 -27.7612 -24.0741 114.811 86.2313 -177.781 85.4052 -220.19 448.354 PRESSAVG: 9837000 6.36285 -5.38122 22.5312 -5.38117 -23.2715 0.715844 22.5312 0.715854 22.5734 GPRESSAVG: 9837000 6.71132 -5.19302 23.0715 -4.93343 -23.6743 0.448334 22.1645 0.367591 22.6584 TIMING: 9837000 CPU: 25600.1, 0.00257365/step Wall: 25600.1, 0.00257365/step, 0.116529 hours remaining, 210.136719 MB of memory in use. ENERGY: 9837000 571.3629 1766.3547 1721.3737 99.1714 -212602.4920 18566.7165 0.0000 0.0000 34628.3858 -155249.1270 300.3153 -189877.5128 -155155.3933 299.4981 184.8861 216.0642 563298.0539 1.8882 1.8985 PRESSURE: 9838000 86.554 -37.6014 -96.1265 -37.6017 307.31 -13.5769 -96.1269 -13.5771 84.7824 GPRESSURE: 9838000 109.866 -72.5621 -168.583 -6.12161 348.921 20.9605 -71.3761 -21.7392 111.972 PRESSAVG: 9838000 19.9086 -24.5095 -6.02457 -24.5095 -15.5467 -13.9035 -6.02464 -13.9035 7.267 GPRESSAVG: 9838000 20.0219 -24.6583 -6.04527 -24.5631 -15.4304 -14.3636 -6.04401 -13.5255 7.15608 TIMING: 9838000 CPU: 25602.7, 0.00255909/step Wall: 25602.7, 0.00255909/step, 0.115159 hours remaining, 210.136719 MB of memory in use. ENERGY: 9838000 578.7489 1768.8102 1730.6163 107.3755 -212580.8835 18543.9492 0.0000 0.0000 34553.5413 -155297.8421 299.6662 -189851.3834 -155214.5946 299.3497 159.5489 190.2531 562130.5420 3.8763 3.9158 PRESSURE: 9839000 -6.53304 36.6218 37.5543 36.6236 -83.2326 13.1607 37.5549 13.1598 -169.946 GPRESSURE: 9839000 14.7546 74.8478 -46.7859 37.644 -67.5618 2.78901 77.8532 65.154 -124.682 PRESSAVG: 9839000 14.9468 22.5612 11.6298 22.5612 -26.9339 -14.892 11.6299 -14.892 27.384 GPRESSAVG: 9839000 14.5967 22.5553 11.4552 22.6336 -26.9487 -14.8056 11.5986 -15.1824 27.7709 TIMING: 9839000 CPU: 25605.2, 0.00256899/step Wall: 25605.2, 0.00256899/step, 0.114891 hours remaining, 210.136719 MB of memory in use. ENERGY: 9839000 611.9143 1779.9924 1747.2957 113.8246 -212226.4020 18334.8969 0.0000 0.0000 34285.0120 -155353.4661 297.3374 -189638.4782 -155263.1017 298.6194 -86.5705 -59.1630 562664.7219 5.1323 5.1396 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9840000 WRITING COORDINATES TO RESTART FILE AT STEP 9840000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9840000 -145.792 156.464 -111.189 156.463 -216.08 -8.9888 -111.189 -8.98722 24.7549 GPRESSURE: 9840000 -126.809 144.852 -95.2427 123.254 -103.446 -14.2154 -118.501 -22.4813 -7.43848 PRESSAVG: 9840000 7.10008 2.59498 34.036 2.59505 -11.1553 -5.66643 34.036 -5.66642 13.507 GPRESSAVG: 9840000 7.24022 2.48673 33.9268 2.46655 -11.2001 -5.61223 34.4483 -5.59326 13.2773 TIMING: 9840000 CPU: 25607.8, 0.00257365/step Wall: 25607.8, 0.00257365/step, 0.114384 hours remaining, 210.136719 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: 9840000 638.1795 1758.8045 1748.5510 104.4549 -212154.0916 18085.8339 0.0000 0.0000 34315.9697 -155502.2980 297.6059 -189818.2677 -155408.9258 299.0502 -112.3722 -79.2311 562730.1544 3.1506 3.1058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9840000 WRITING VELOCITIES TO RESTART FILE AT STEP 9840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25611.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25611.9 LDB: =============== DONE WITH MIGRATION ================ 25611.9 LDB: ============= START OF LOAD BALANCING ============== 25612.1 LDB: Largest compute 5842 load 0.022886 is 19.2% of average load 0.119196 LDB: Average compute 0.001343 is 1.1% of average load 0.119196 LDB: TIME 25612.1 LOAD: AVG 0.119196 MAX 0.164362 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.215 MB LDB: TIME 25612.1 LOAD: AVG 0.119196 MAX 0.164362 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.23 MB LDB: TIME 25612.1 LOAD: AVG 0.119196 MAX 0.164362 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25612.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25612.1 PRESSURE: 9841000 106.258 26.9327 18.6263 26.9329 72.3498 180.717 18.6266 180.716 149.623 GPRESSURE: 9841000 108.781 -74.6637 72.108 100.438 54.9113 209.161 -83.7259 202.879 264.467 PRESSAVG: 9841000 -2.56994 6.87301 6.85474 6.873 0.328381 10.7735 6.85476 10.7736 2.38193 GPRESSAVG: 9841000 -2.47361 6.76011 7.5069 6.56233 0.474717 10.9303 6.71732 10.8228 2.38651 TIMING: 9841000 CPU: 25610.4, 0.00258876/step Wall: 25610.4, 0.00258876/step, 0.114337 hours remaining, 211.808594 MB of memory in use. ENERGY: 9841000 611.2264 1754.3326 1736.2185 112.5174 -212763.2355 18553.9995 0.0000 0.0000 34917.7878 -155077.1533 302.8252 -189994.9411 -154981.9474 299.4461 109.4105 142.7195 562422.8893 0.0468 0.1292 PRESSURE: 9842000 -40.2825 -52.6966 5.83689 -52.6966 -55.5303 49.9671 5.83591 49.9668 -80.2865 GPRESSURE: 9842000 -49.8374 -66.2966 42.6808 -33.1766 31.5154 119.826 -82.6246 -15.4669 -51.5628 PRESSAVG: 9842000 -16.3614 9.22277 2.94773 9.22276 34.5695 -3.47848 2.94772 -3.4785 8.26389 GPRESSAVG: 9842000 -16.4217 9.78677 2.62556 9.37919 34.6464 -3.69231 2.86114 -3.77935 8.19352 TIMING: 9842000 CPU: 25613, 0.00257002/step Wall: 25613, 0.00257002/step, 0.112795 hours remaining, 212.011719 MB of memory in use. ENERGY: 9842000 607.4984 1770.3164 1717.2933 104.5320 -211575.0674 17875.2702 0.0000 0.0000 34664.1111 -154836.0460 300.6251 -189500.1572 -154740.6312 300.5549 -58.6998 -23.2950 561872.0927 8.8240 8.8061 PRESSURE: 9843000 -153.474 162.548 -70.5958 162.547 -118.688 59.495 -70.5967 59.4953 92.2846 GPRESSURE: 9843000 -70.074 101.841 -9.12518 123.923 -135.396 20.6541 -63.7633 77.0695 108.364 PRESSAVG: 9843000 -11.1539 -4.42081 -10.0246 -4.42082 6.44374 8.4475 -10.0246 8.4475 8.45922 GPRESSAVG: 9843000 -11.3743 -4.62817 -10.263 -4.76473 6.49822 8.4637 -9.78097 8.60461 8.51105 TIMING: 9843000 CPU: 25615.5, 0.00256807/step Wall: 25615.5, 0.00256807/step, 0.111996 hours remaining, 212.011719 MB of memory in use. ENERGY: 9843000 589.5288 1801.1153 1749.4826 92.7081 -211963.7003 18144.6805 0.0000 0.0000 34721.1143 -154865.0708 301.1195 -189586.1851 -154775.6107 300.7707 -59.9590 -32.3685 563589.1526 1.2497 1.2117 PRESSURE: 9844000 -3.97998 -110.048 -82.2885 -110.048 -99.372 49.4332 -82.2891 49.4333 306.277 GPRESSURE: 9844000 64.9024 -48.1131 -101.392 -97.1005 -56.4285 -2.82869 -119.222 36.7182 308.129 PRESSAVG: 9844000 -26.1998 1.37957 -15.9299 1.37955 16.2238 10.0076 -15.9299 10.0076 14.1002 GPRESSAVG: 9844000 -25.9605 1.45877 -15.9747 1.75099 16.0289 10.4491 -16.2568 9.89387 14.2429 TIMING: 9844000 CPU: 25618.1, 0.00257384/step Wall: 25618.1, 0.00257384/step, 0.111533 hours remaining, 212.011719 MB of memory in use. ENERGY: 9844000 563.8638 1844.7102 1733.0735 106.4413 -212128.1803 18199.4589 0.0000 0.0000 34774.7616 -154905.8709 301.5848 -189680.6326 -154811.5092 300.2921 67.6418 105.5342 560799.6064 1.3747 1.4371 LDB: ============= START OF LOAD BALANCING ============== 25622.2 LDB: ============== END OF LOAD BALANCING =============== 25622.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25622.2 LDB: ============= START OF LOAD BALANCING ============== 25622.4 LDB: Largest compute 5842 load 0.023627 is 19.8% of average load 0.119289 LDB: Average compute 0.001348 is 1.1% of average load 0.119289 LDB: TIME 25622.4 LOAD: AVG 0.119289 MAX 0.163857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 25622.4 LOAD: AVG 0.119289 MAX 0.163857 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: TIME 25622.4 LOAD: AVG 0.119289 MAX 0.163857 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.789 MB LDB: ============== END OF LOAD BALANCING =============== 25622.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25622.4 WRITING COORDINATES TO DCD FILE MD.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: 9845000 -102.412 -68.8201 -120.597 -68.821 -56.467 -84.7968 -120.597 -84.7965 59.0976 GPRESSURE: 9845000 -83.0893 -86.7691 -150.69 -187.034 -26.0772 -84.7971 -186.993 -96.8917 107.91 PRESSAVG: 9845000 -5.85846 -14.5509 -1.42934 -14.5509 -23.1478 55.7038 -1.42936 55.7039 17.561 GPRESSAVG: 9845000 -5.85341 -14.6934 -1.68202 -14.7088 -23.0794 55.6649 -1.27471 55.7944 17.5036 TIMING: 9845000 CPU: 25620.7, 0.00260471/step Wall: 25620.7, 0.00260471/step, 0.112147 hours remaining, 213.425781 MB of memory in use. ENERGY: 9845000 629.9812 1820.7704 1744.5587 90.0826 -212447.8354 18330.9174 0.0000 0.0000 34645.4059 -155186.1192 300.4629 -189831.5251 -155087.5402 300.4730 -33.2605 -0.4189 562014.5631 -3.8151 -3.8097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9845000 PRESSURE: 9846000 265.091 -163.504 -7.90949 -163.505 -19.2143 9.21873 -7.90948 9.21822 131.263 GPRESSURE: 9846000 324.336 -222.486 1.3256 -146.129 -8.71425 -55.1452 44.5351 -31.1884 160.636 PRESSAVG: 9846000 -6.02655 -13.1666 5.38305 -13.1666 22.964 8.67572 5.38309 8.67575 -4.73188 GPRESSAVG: 9846000 -5.94682 -12.8725 5.74978 -13.1465 23.1209 8.60677 5.1646 8.71788 -5.04589 TIMING: 9846000 CPU: 25623.3, 0.00256204/step Wall: 25623.3, 0.00256204/step, 0.109599 hours remaining, 213.425781 MB of memory in use. ENERGY: 9846000 601.3786 1851.3502 1750.1484 97.9996 -212753.0485 18503.3327 0.0000 0.0000 34515.1531 -155433.6861 299.3333 -189948.8392 -155343.2813 299.4207 125.7130 158.7526 561372.6977 4.0685 4.0427 PRESSURE: 9847000 8.05178 60.9044 81.8928 60.9037 -17.0389 101.417 81.8922 101.417 -165.331 GPRESSURE: 9847000 46.5384 80.8907 122.227 81.0212 -37.9269 127.165 33.4936 137.935 -90.2482 PRESSAVG: 9847000 26.0255 0.216659 -20.6384 0.216681 -36.6307 -9.58408 -20.6384 -9.58409 22.9011 GPRESSAVG: 9847000 25.6639 0.0935567 -20.7986 0.389033 -36.5132 -9.46483 -20.9458 -9.55175 23.1802 TIMING: 9847000 CPU: 25625.9, 0.0025665/step Wall: 25625.9, 0.0025665/step, 0.109076 hours remaining, 213.425781 MB of memory in use. ENERGY: 9847000 572.3178 1794.9967 1753.1490 101.4102 -212225.8442 18237.5575 0.0000 0.0000 34416.0556 -155350.3574 298.4739 -189766.4130 -155251.8750 299.4542 -58.1060 -27.2122 562708.0209 4.0986 4.1103 PRESSURE: 9848000 236.906 176.466 -22.821 176.464 36.1867 -85.5443 -22.8214 -85.544 23.6843 GPRESSURE: 9848000 237.845 159.36 -58.0363 90.0752 137.575 -157.057 32.6962 -40.6431 26.9305 PRESSAVG: 9848000 19.4576 -13.1018 5.14758 -13.1018 8.90389 -27.5486 5.14756 -27.5486 -6.88584 GPRESSAVG: 9848000 19.3676 -12.7341 5.01152 -13.3719 8.98776 -28.0554 5.25199 -27.0299 -7.17645 TIMING: 9848000 CPU: 25628.4, 0.00256357/step Wall: 25628.4, 0.00256357/step, 0.108239 hours remaining, 213.425781 MB of memory in use. ENERGY: 9848000 609.1567 1793.3272 1721.0732 107.6854 -212309.9941 18307.4773 0.0000 0.0000 34658.3802 -155112.8941 300.5754 -189771.2743 -155020.8642 299.9877 98.9257 134.1168 562408.0296 7.1586 7.0596 LDB: ============= START OF LOAD BALANCING ============== 25632.5 LDB: ============== END OF LOAD BALANCING =============== 25632.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25632.5 LDB: ============= START OF LOAD BALANCING ============== 25632.7 LDB: Largest compute 5842 load 0.022620 is 19.0% of average load 0.119209 LDB: Average compute 0.001349 is 1.1% of average load 0.119209 LDB: TIME 25632.7 LOAD: AVG 0.119209 MAX 0.16385 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 25632.7 LOAD: AVG 0.119209 MAX 0.16385 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.121 MB LDB: TIME 25632.7 LOAD: AVG 0.119209 MAX 0.16385 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.121 MB LDB: ============== END OF LOAD BALANCING =============== 25632.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25632.7 PRESSURE: 9849000 -48.5529 -31.3159 24.3832 -31.3147 -78.9851 98.6311 24.3846 98.6313 -31.7893 GPRESSURE: 9849000 -73.4929 -47.1795 42.2681 -14.7348 -3.07318 91.8635 -70.4072 47.107 10.8302 PRESSAVG: 9849000 41.1844 17.1012 9.59476 17.1012 -3.04774 25.5058 9.59473 25.5058 -29.5409 GPRESSAVG: 9849000 41.1194 17.0436 9.74476 17.223 -3.42106 25.9108 9.07961 25.0621 -29.2517 TIMING: 9849000 CPU: 25631, 0.00258665/step Wall: 25631, 0.00258665/step, 0.108496 hours remaining, 211.617188 MB of memory in use. ENERGY: 9849000 603.3933 1791.9146 1724.2979 90.2084 -212386.6434 18309.9917 0.0000 0.0000 34544.8368 -155322.0007 299.5907 -189866.8375 -155224.1213 299.6679 -53.1091 -21.9120 563206.6842 2.8653 2.8156 PRESSURE: 9850000 201.841 -174.156 -12.139 -174.157 -45.6121 -97.057 -12.1394 -97.0559 67.0675 GPRESSURE: 9850000 192.579 -214.606 -6.31057 -122.702 23.8333 -91.6398 -28.5963 -217.547 96.1024 PRESSAVG: 9850000 1.59103 -0.848198 -17.912 -0.848204 16.0189 -27.2294 -17.9119 -27.2294 0.965754 GPRESSAVG: 9850000 1.69237 -1.02673 -18.0194 -0.865727 15.8725 -27.2822 -17.7256 -27.5266 1.0141 TIMING: 9850000 CPU: 25633.6, 0.00256362/step Wall: 25633.6, 0.00256362/step, 0.106817 hours remaining, 211.617188 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: 9850000 572.6927 1784.9741 1736.1735 107.3032 -212610.6379 18388.9874 0.0000 0.0000 34508.3251 -155512.1819 299.2741 -190020.5070 -155419.6424 298.8053 74.4321 104.1717 561565.8390 6.1919 6.1930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9850000 WRITING COORDINATES TO DCD FILE MD.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 -317.829 -214.86 110.199 -214.86 -91.1283 8.4998 110.199 8.50006 -225.435 GPRESSURE: 9851000 -294.384 -131.687 177.884 -225.485 -57.5457 16.209 92.3967 -108.231 -181.854 PRESSAVG: 9851000 7.44466 6.69284 -0.113969 6.69284 -19.6754 -20.3231 -0.113945 -20.3231 8.92017 GPRESSAVG: 9851000 7.3809 6.83888 0.297033 6.37472 -19.5286 -20.2823 -0.183769 -20.7177 8.96288 TIMING: 9851000 CPU: 25636.2, 0.00262379/step Wall: 25636.2, 0.00262379/step, 0.108596 hours remaining, 211.617188 MB of memory in use. ENERGY: 9851000 606.5088 1809.0160 1732.1972 107.6051 -212467.9064 18086.9955 0.0000 0.0000 34730.7240 -155394.8598 301.2028 -190125.5839 -155308.7318 299.0501 -211.4641 -177.9279 561294.6237 -1.1035 -1.0616 PRESSURE: 9852000 -336.39 18.4248 -22.2258 18.4254 -259.169 -6.35499 -22.2263 -6.35624 -68.4696 GPRESSURE: 9852000 -308.133 95.7379 27.3396 4.69218 -244.114 25.4301 -47.5584 -32.4075 -11.7799 PRESSAVG: 9852000 2.89875 13.9531 3.53907 13.9531 -35.2492 -29.494 3.53907 -29.494 31.3016 GPRESSAVG: 9852000 3.00632 13.9681 3.06499 14.3532 -35.1054 -29.6463 4.12229 -29.5289 31.2264 TIMING: 9852000 CPU: 25638.8, 0.00256795/step Wall: 25638.8, 0.00256795/step, 0.105571 hours remaining, 211.617188 MB of memory in use. ENERGY: 9852000 561.5646 1790.6381 1746.4408 111.9821 -212090.6547 17808.9429 0.0000 0.0000 34559.1378 -155511.9484 299.7148 -190071.0861 -155421.9874 298.9064 -221.3428 -188.0088 562418.6068 -0.3496 -0.2909 LDB: ============= START OF LOAD BALANCING ============== 25642.8 LDB: ============== END OF LOAD BALANCING =============== 25642.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25642.8 LDB: ============= START OF LOAD BALANCING ============== 25643.1 LDB: Largest compute 5842 load 0.021650 is 18.2% of average load 0.119249 LDB: Average compute 0.001339 is 1.1% of average load 0.119249 LDB: TIME 25643.1 LOAD: AVG 0.119249 MAX 0.164957 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.848 MB LDB: TIME 25643.1 LOAD: AVG 0.119249 MAX 0.164957 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.852 MB LDB: TIME 25643.1 LOAD: AVG 0.119249 MAX 0.164957 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.852 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25643.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25643.1 PRESSURE: 9853000 -414.698 -71.0226 -99.1083 -71.0205 -69.258 150.683 -99.1079 150.682 15.918 GPRESSURE: 9853000 -397.031 -83.3155 -173.214 -135.43 -29.3181 251.36 -54.8589 89.1172 64.0293 PRESSAVG: 9853000 6.58636 1.12627 14.8364 1.12628 13.8379 11.4575 14.8364 11.4574 -27.0314 GPRESSAVG: 9853000 6.68254 0.704291 14.6393 1.22158 13.843 11.1933 15.1297 11.6722 -27.0192 TIMING: 9853000 CPU: 25641.3, 0.00257232/step Wall: 25641.3, 0.00257232/step, 0.105036 hours remaining, 211.683594 MB of memory in use. ENERGY: 9853000 605.3009 1793.0779 1697.5497 107.5279 -212276.6583 18169.4430 0.0000 0.0000 34512.2867 -155391.4722 299.3084 -189903.7589 -155291.6679 299.2682 -156.0126 -120.7733 561603.0363 -2.2024 -2.1646 PRESSURE: 9854000 125.583 43.9546 -24.6921 43.954 323.434 45.3718 -24.6907 45.3724 221.375 GPRESSURE: 9854000 132.725 31.9337 14.3549 66.9774 331.444 61.3417 -64.003 55.0543 302.739 PRESSAVG: 9854000 -15.6613 6.28025 19.7661 6.28031 28.2022 -21.4298 19.7661 -21.4298 -3.7569 GPRESSAVG: 9854000 -15.7866 6.63126 20.3667 5.9309 28.3794 -21.6123 19.4926 -21.6464 -3.8644 TIMING: 9854000 CPU: 25643.9, 0.00256141/step Wall: 25643.9, 0.00256141/step, 0.103879 hours remaining, 211.683594 MB of memory in use. ENERGY: 9854000 594.1535 1762.1296 1731.6368 108.3981 -212923.1478 18730.3699 0.0000 0.0000 34389.1396 -155607.3202 298.2405 -189996.4598 -155515.8159 299.1821 223.4640 255.6363 562024.6466 2.9280 2.9095 PRESSURE: 9855000 -318.846 48.975 175.584 48.9749 -156.078 -181.363 175.583 -181.365 -256.473 GPRESSURE: 9855000 -320.544 -17.4898 144.363 133.72 -110.792 -107.947 207.405 -160.194 -196.433 PRESSAVG: 9855000 -10.9716 -11.9129 -6.19286 -11.9129 -5.94884 -16.5511 -6.19281 -16.5511 17.6282 GPRESSAVG: 9855000 -10.9588 -12.1103 -6.40322 -11.2968 -5.81962 -15.9216 -6.15373 -16.7929 17.4647 TIMING: 9855000 CPU: 25646.5, 0.00256661/step Wall: 25646.5, 0.00256661/step, 0.103377 hours remaining, 211.683594 MB of memory in use. ENERGY: 9855000 601.8581 1795.7678 1742.8973 98.9617 -212314.5277 18088.8426 0.0000 0.0000 34476.6538 -155509.5464 298.9994 -189986.2003 -155414.8384 298.7864 -243.7991 -209.2561 562865.2094 0.2359 0.2287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9855000 WRITING COORDINATES TO DCD FILE MD.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 -157.994 126.936 -113.15 126.938 -273.624 -6.85382 -113.15 -6.85443 -236.863 GPRESSURE: 9856000 -108.269 72.3288 -85.6364 130.432 -226.073 -4.25183 -103.994 29.4299 -235.551 PRESSAVG: 9856000 -16.6939 -0.0669362 21.2721 -0.0669026 -39.274 -6.86652 21.2721 -6.86661 46.9987 GPRESSAVG: 9856000 -16.8313 0.101458 21.2883 -0.911303 -39.4392 -7.52418 21.5276 -6.62567 47.3085 TIMING: 9856000 CPU: 25649.1, 0.00260017/step Wall: 25649.1, 0.00260017/step, 0.104007 hours remaining, 211.808594 MB of memory in use. ENERGY: 9856000 589.0312 1798.1764 1751.4627 108.8935 -211941.6202 17928.4783 0.0000 0.0000 34322.3680 -155443.2101 297.6614 -189765.5781 -155356.2388 299.1910 -222.8269 -189.9643 562543.8898 -2.9897 -2.9873 LDB: ============= START OF LOAD BALANCING ============== 25653.1 LDB: ============== END OF LOAD BALANCING =============== 25653.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25653.1 LDB: ============= START OF LOAD BALANCING ============== 25653.4 LDB: Largest compute 5842 load 0.021522 is 18.1% of average load 0.119203 LDB: Average compute 0.001345 is 1.1% of average load 0.119203 LDB: TIME 25653.4 LOAD: AVG 0.119203 MAX 0.165384 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.555 MB LDB: TIME 25653.4 LOAD: AVG 0.119203 MAX 0.165384 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: TIME 25653.4 LOAD: AVG 0.119203 MAX 0.165384 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25653.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25653.4 PRESSURE: 9857000 -34.9329 -63.2681 -188.978 -63.2688 -203.785 71.7973 -188.978 71.7971 -491.983 GPRESSURE: 9857000 28.5869 -46.1878 -163.764 -83.4214 -258.34 38.0495 -157.833 150.651 -398.992 PRESSAVG: 9857000 30.3735 -18.7093 -17.5853 -18.7093 -0.716232 -8.48551 -17.5853 -8.4855 -19.5386 GPRESSAVG: 9857000 30.2778 -19.1467 -17.3061 -18.0734 -0.557319 -8.57346 -17.9112 -8.1042 -19.5268 TIMING: 9857000 CPU: 25651.6, 0.00258144/step Wall: 25651.6, 0.00258144/step, 0.102541 hours remaining, 212.906250 MB of memory in use. ENERGY: 9857000 628.3551 1820.1914 1718.8137 105.0536 -212157.4215 18013.8272 0.0000 0.0000 34432.8617 -155438.3189 298.6196 -189871.1806 -155342.7831 299.1778 -243.5670 -209.5818 561689.3429 3.3729 3.3979 PRESSURE: 9858000 -109.382 10.0985 8.14116 10.0986 -67.9063 2.86494 8.14099 2.86554 -384.72 GPRESSURE: 9858000 -52.728 37.7273 24.1888 3.65571 -56.7981 0.271866 30.4235 53.5944 -352.874 PRESSAVG: 9858000 19.4732 -11.4035 10.6789 -11.4036 0.628962 -5.32924 10.6789 -5.3293 -2.35134 GPRESSAVG: 9858000 19.29 -10.9269 10.8292 -11.865 0.608611 -4.93363 10.1165 -5.85582 -2.07518 TIMING: 9858000 CPU: 25654.2, 0.00256867/step Wall: 25654.2, 0.00256867/step, 0.10132 hours remaining, 212.906250 MB of memory in use. ENERGY: 9858000 628.4104 1794.2740 1727.9256 101.7159 -212296.4063 18096.9071 0.0000 0.0000 34523.8973 -155423.2759 299.4091 -189947.1732 -155320.2207 299.1243 -187.3363 -154.1334 562638.4008 5.9169 5.9411 PRESSURE: 9859000 -44.5724 -107.622 31.2484 -107.621 -97.2604 8.95646 31.249 8.95608 162.364 GPRESSURE: 9859000 21.1319 -231.645 50.538 -68.8648 -63.0274 12.6344 -50.78 -53.0047 162.417 PRESSAVG: 9859000 31.5058 -1.14199 6.38325 -1.14201 -24.5444 -3.99971 6.38328 -3.99971 -10.754 GPRESSAVG: 9859000 31.9249 -2.054 6.20799 -0.765247 -24.5459 -4.27613 6.50392 -3.79971 -11.0452 TIMING: 9859000 CPU: 25656.8, 0.00256465/step Wall: 25656.8, 0.00256465/step, 0.100449 hours remaining, 212.906250 MB of memory in use. ENERGY: 9859000 590.5043 1778.4194 1730.2561 106.2462 -212670.7083 18373.5949 0.0000 0.0000 34570.8293 -155520.8581 299.8162 -190091.6874 -155429.7604 298.9942 6.8437 40.1738 561186.3433 -1.2642 -1.2221 PRESSURE: 9860000 153.306 157.324 -106.204 157.323 -26.6453 234.165 -106.205 234.164 -50.5211 GPRESSURE: 9860000 234.338 8.50419 -144.536 212.942 -24.863 234.369 -78.6935 253.898 -38.2709 PRESSAVG: 9860000 -40.7296 12.2957 -15.0362 12.2957 16.8738 9.56277 -15.0362 9.56278 9.31411 GPRESSAVG: 9860000 -40.7396 12.8016 -15.2397 11.793 17.1527 9.5142 -14.7133 9.52414 9.26007 TIMING: 9860000 CPU: 25659.3, 0.00256425/step Wall: 25659.3, 0.00256425/step, 0.0997207 hours remaining, 212.906250 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: 9860000 585.9356 1754.3167 1755.5969 108.0683 -212688.6041 18313.9806 0.0000 0.0000 34478.2020 -155692.5040 299.0128 -190170.7060 -155600.2797 298.2432 25.3799 57.0680 560496.4025 -4.8472 -4.7756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9860000 WRITING COORDINATES TO DCD FILE MD.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 ============== 25663.4 LDB: ============== END OF LOAD BALANCING =============== 25663.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25663.4 LDB: ============= START OF LOAD BALANCING ============== 25663.6 LDB: Largest compute 5842 load 0.020668 is 17.3% of average load 0.119128 LDB: Average compute 0.001341 is 1.1% of average load 0.119128 LDB: TIME 25663.7 LOAD: AVG 0.119128 MAX 0.162856 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 25663.7 LOAD: AVG 0.119128 MAX 0.162857 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 25663.7 LOAD: AVG 0.119128 MAX 0.162857 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25663.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25663.7 PRESSURE: 9861000 -50.2705 -146.805 133.803 -146.805 -82.1769 -81.7362 133.803 -81.736 -180.169 GPRESSURE: 9861000 27.0236 -142.687 112.016 -84.3289 -49.8202 -66.0881 229.922 9.66792 -185.549 PRESSAVG: 9861000 -6.56761 -11.5333 -10.4691 -11.5333 1.69994 -3.10952 -10.4691 -3.10948 6.45614 GPRESSAVG: 9861000 -6.60963 -11.5091 -9.8381 -11.6784 1.45144 -3.57035 -11.0722 -2.76833 6.66921 TIMING: 9861000 CPU: 25661.9, 0.00258856/step Wall: 25661.9, 0.00258856/step, 0.0999473 hours remaining, 213.406250 MB of memory in use. ENERGY: 9861000 609.5110 1825.3029 1696.9502 96.3196 -212614.4060 18275.0986 0.0000 0.0000 34409.3623 -155701.8614 298.4158 -190111.2237 -155613.7620 297.7751 -104.2054 -69.4485 561677.4444 0.5295 0.5037 PRESSURE: 9862000 52.9022 75.2062 58.5467 75.2061 -24.4287 -212.447 58.5468 -212.446 -84.8363 GPRESSURE: 9862000 -2.72756 50.8241 25.9379 66.1218 4.35478 -309.712 115.511 -165.629 29.7597 PRESSAVG: 9862000 19.3485 -12.05 -11.2028 -12.0501 8.40338 -4.4353 -11.2028 -4.43528 -14.3961 GPRESSAVG: 9862000 19.4239 -12.6749 -11.8539 -11.9213 8.19699 -4.28812 -10.6315 -4.50933 -14.3904 TIMING: 9862000 CPU: 25664.5, 0.00256009/step Wall: 25664.5, 0.00256009/step, 0.098137 hours remaining, 213.609375 MB of memory in use. ENERGY: 9862000 606.1343 1818.7052 1746.7582 99.5492 -212535.1115 18382.0639 0.0000 0.0000 34284.6729 -155597.2278 297.3345 -189881.9007 -155503.9459 298.3615 -18.7876 10.4623 562073.2306 4.4519 4.4102 PRESSURE: 9863000 -253.032 319.663 139.963 319.664 -188.727 14.2424 139.963 14.2425 156.848 GPRESSURE: 9863000 -200.805 299.895 52.5956 284.189 -145.997 -12.2858 264.026 66.0799 158.215 PRESSAVG: 9863000 -48.7413 19.3037 15.1694 19.3037 37.4068 -2.18376 15.1694 -2.18376 12.7631 GPRESSAVG: 9863000 -48.9604 20.0567 14.9704 18.9532 37.5063 -2.0236 15.7803 -2.33596 12.6737 TIMING: 9863000 CPU: 25667, 0.00255703/step Wall: 25667, 0.00255703/step, 0.097309 hours remaining, 213.609375 MB of memory in use. ENERGY: 9863000 589.1573 1821.9262 1733.7765 97.5775 -211995.9414 18043.6761 0.0000 0.0000 34315.6522 -155394.1755 297.6031 -189709.8277 -155292.9626 299.0261 -94.9706 -62.8623 561666.9661 0.4762 0.4065 PRESSURE: 9864000 -87.5549 -1.79065 -62.513 -1.79072 -24.7345 159.414 -62.5132 159.413 -51.7899 GPRESSURE: 9864000 -75.9652 -1.82974 -18.1691 31.2849 -10.1731 98.4228 -65.8047 159.6 26.8155 PRESSAVG: 9864000 -13.4365 24.8608 5.75181 24.8608 -29.3686 5.38754 5.75183 5.38754 38.0396 GPRESSAVG: 9864000 -13.7118 25.0091 6.04582 24.7707 -29.4462 5.41099 5.22695 4.88713 38.1988 TIMING: 9864000 CPU: 25669.6, 0.00255853/step Wall: 25669.6, 0.00255853/step, 0.0966554 hours remaining, 213.609375 MB of memory in use. ENERGY: 9864000 598.8570 1844.1323 1769.1394 111.1693 -211916.4005 17892.6955 0.0000 0.0000 34604.6543 -155095.7528 300.1095 -189700.4070 -154990.9396 299.8926 -54.6931 -19.7743 561688.7823 -1.5885 -1.6531 LDB: ============= START OF LOAD BALANCING ============== 25673.6 LDB: ============== END OF LOAD BALANCING =============== 25673.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25673.6 LDB: ============= START OF LOAD BALANCING ============== 25673.9 LDB: Largest compute 5842 load 0.021512 is 18.1% of average load 0.119111 LDB: Average compute 0.001350 is 1.1% of average load 0.119111 LDB: TIME 25673.9 LOAD: AVG 0.119111 MAX 0.163502 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.266 MB LDB: TIME 25673.9 LOAD: AVG 0.119111 MAX 0.163502 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.266 MB LDB: TIME 25673.9 LOAD: AVG 0.119111 MAX 0.163502 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.266 MB LDB: ============== END OF LOAD BALANCING =============== 25673.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25673.9 PRESSURE: 9865000 120.399 272.302 85.1674 272.303 83.1454 -66.8434 85.1671 -66.8449 -29.7133 GPRESSURE: 9865000 138.498 210.247 13.7637 322.669 92.9091 -126.313 57.0507 -34.0013 35.7684 PRESSAVG: 9865000 1.94945 9.52521 -10.7268 9.52522 -35.92 1.55469 -10.7268 1.5547 14.6857 GPRESSAVG: 9865000 2.53478 9.41707 -10.7628 10.2106 -36.1827 1.50254 -10.7146 2.3231 14.5498 TIMING: 9865000 CPU: 25672.2, 0.00258413/step Wall: 25672.2, 0.00258413/step, 0.0969048 hours remaining, 210.894531 MB of memory in use. ENERGY: 9865000 593.8608 1758.7588 1759.2364 103.7886 -212377.0250 18382.1910 0.0000 0.0000 34879.6325 -154899.5569 302.4943 -189779.1894 -154802.8836 300.4507 57.9437 89.0584 562194.4418 -6.4283 -6.3661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9865000 WRITING COORDINATES TO DCD FILE MD.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 108.044 -58.0614 -163.018 -58.0608 -5.13511 -10.7522 -163.018 -10.7519 -49.139 GPRESSURE: 9866000 161.965 -37.3298 -188.538 -138.777 71.0744 92.6515 -177.258 -59.2535 -90.2179 PRESSAVG: 9866000 18.2633 28.2926 22.5971 28.2926 19.5333 -17.4692 22.5971 -17.4692 -25.0406 GPRESSAVG: 9866000 18.0518 28.0695 22.5675 28.4355 19.8032 -17.3382 22.6796 -17.7539 -24.9937 TIMING: 9866000 CPU: 25675.4, 0.00321304/step Wall: 25675.4, 0.00321304/step, 0.119597 hours remaining, 211.097656 MB of memory in use. ENERGY: 9866000 583.3014 1827.0060 1769.4741 98.5367 -211642.4426 18006.5427 0.0000 0.0000 34481.8887 -154875.6930 299.0448 -189357.5817 -154780.4670 300.7158 17.9233 47.6073 561091.5233 4.2520 4.2871 PRESSURE: 9867000 -136.099 166.705 113.166 166.705 -34.7373 -77.1496 113.167 -77.149 101.959 GPRESSURE: 9867000 -122.754 189.273 85.0676 192.845 8.91361 -161.598 100.61 -74.8486 155.741 PRESSAVG: 9867000 -18.6309 -4.35304 27.0794 -4.35303 17.1708 28.3456 27.0794 28.3456 15.1712 GPRESSAVG: 9867000 -18.5917 -4.30007 26.9224 -4.33772 16.9742 28.0363 27.0085 28.4496 15.3864 TIMING: 9867000 CPU: 25678, 0.00255433/step Wall: 25678, 0.00255433/step, 0.0943684 hours remaining, 211.097656 MB of memory in use. ENERGY: 9867000 598.1796 1780.6030 1744.7557 107.9749 -212237.0939 18290.9792 0.0000 0.0000 34593.9365 -155120.6650 300.0166 -189714.6015 -155028.1530 300.1716 -22.9590 13.9670 562928.7019 4.5704 4.5897 PRESSURE: 9868000 -31.0902 -162.353 85.2478 -162.352 -70.063 22.0352 85.2481 22.0344 225.556 GPRESSURE: 9868000 -17.7793 -154.233 60.7954 -177.351 -50.2698 25.561 68.0935 73.883 301.604 PRESSAVG: 9868000 16.1362 -5.71499 3.57865 -5.71502 16.6757 15.8344 3.57866 15.8344 -38.6289 GPRESSAVG: 9868000 16.2532 -6.04609 3.71641 -5.75018 16.533 16.3963 3.28421 15.4619 -38.5209 TIMING: 9868000 CPU: 25680.5, 0.0025521/step Wall: 25680.5, 0.0025521/step, 0.0935769 hours remaining, 211.097656 MB of memory in use. ENERGY: 9868000 607.0662 1805.3325 1742.6624 98.3120 -212190.5666 18332.0307 0.0000 0.0000 34251.7734 -155353.3892 297.0491 -189605.1626 -155263.0321 299.1349 41.4675 77.8517 563237.4155 -1.9390 -1.9116 LDB: ============= START OF LOAD BALANCING ============== 25684.5 LDB: ============== END OF LOAD BALANCING =============== 25684.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25684.5 LDB: ============= START OF LOAD BALANCING ============== 25684.8 LDB: Largest compute 5842 load 0.020336 is 17.1% of average load 0.119141 LDB: Average compute 0.001346 is 1.1% of average load 0.119141 LDB: TIME 25684.8 LOAD: AVG 0.119141 MAX 0.161736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 25684.8 LOAD: AVG 0.119141 MAX 0.161736 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: TIME 25684.8 LOAD: AVG 0.119141 MAX 0.161736 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25684.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25684.8 PRESSURE: 9869000 242.048 88.7467 -104.479 88.747 179.281 -21.1256 -104.477 -21.1236 -237.344 GPRESSURE: 9869000 222.234 67.5792 -86.2094 45.6797 167.088 -8.14558 -69.4804 -41.9828 -109.627 PRESSAVG: 9869000 33.385 -22.741 -9.80589 -22.741 -4.28886 0.308255 -9.80592 0.308232 -36.6886 GPRESSAVG: 9869000 33.1231 -22.5296 -9.87387 -22.8433 -4.18011 0.68528 -9.77163 0.167507 -36.4562 TIMING: 9869000 CPU: 25683.1, 0.00256659/step Wall: 25683.1, 0.00256659/step, 0.0933955 hours remaining, 211.675781 MB of memory in use. ENERGY: 9869000 602.3306 1794.5903 1746.4716 111.9653 -212738.5419 18398.1314 0.0000 0.0000 34545.6065 -155539.4462 299.5974 -190085.0527 -155448.9496 299.1821 61.3281 93.2314 561402.7417 -2.5308 -2.5044 PRESSURE: 9870000 -75.7712 -42.1227 -1.10104 -42.122 79.2277 177.141 -1.10138 177.141 42.7762 GPRESSURE: 9870000 -13.2141 -53.653 -66.795 -107.247 28.3688 168.337 -9.55548 176.924 121.95 PRESSAVG: 9870000 6.63969 -11.8182 -8.28496 -11.8182 -11.0055 15.399 -8.285 15.399 -2.39647 GPRESSAVG: 9870000 6.73158 -11.9631 -8.61861 -11.9896 -10.8999 14.7661 -8.17565 16.0963 -2.56772 TIMING: 9870000 CPU: 25685.6, 0.00255622/step Wall: 25685.6, 0.00255622/step, 0.0923079 hours remaining, 211.675781 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: 9870000 610.9918 1781.4647 1759.2844 102.2055 -212522.6144 18308.5183 0.0000 0.0000 34329.3159 -155630.8338 297.7216 -189960.1497 -155545.2818 298.4721 15.4109 45.7016 561309.0648 -2.2541 -2.2453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9870000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9870000 WRITING COORDINATES TO RESTART FILE AT STEP 9870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9871000 16.2212 7.50983 80.2185 7.51016 51.6389 2.36196 80.218 2.36175 114.239 GPRESSURE: 9871000 52.0016 16.9227 89.4724 -3.45965 78.2119 -2.60316 19.8843 26.5396 140.522 PRESSAVG: 9871000 3.66673 9.31846 -9.38548 9.31845 29.8243 -32.716 -9.38548 -32.716 -16.8399 GPRESSAVG: 9871000 3.56018 9.40428 -9.54589 9.43853 29.9359 -32.933 -9.54011 -32.5478 -16.9663 TIMING: 9871000 CPU: 25688.2, 0.00259239/step Wall: 25688.2, 0.00259239/step, 0.0928941 hours remaining, 211.675781 MB of memory in use. ENERGY: 9871000 601.9832 1820.1938 1729.7001 92.7160 -212272.5714 18293.3084 0.0000 0.0000 34283.2221 -155451.4478 297.3219 -189734.6699 -155360.5109 298.4822 60.6996 90.2451 562516.8400 5.5504 5.5099 PRESSURE: 9872000 -83.0772 2.72765 -32.9871 2.72826 -15.7088 -144.711 -32.9882 -144.709 -43.5291 GPRESSURE: 9872000 -27.826 13.9966 -59.3045 -48.448 21.726 -171.493 -114.132 -116.315 -42.2388 PRESSAVG: 9872000 19.2996 45.2215 -8.63019 45.2215 9.94305 21.4374 -8.63019 21.4374 -36.5737 GPRESSAVG: 9872000 19.1899 45.321 -8.60453 45.0277 9.89092 21.7921 -8.49003 21.4132 -36.4384 TIMING: 9872000 CPU: 25690.8, 0.00256221/step Wall: 25690.8, 0.00256221/step, 0.0911008 hours remaining, 211.675781 MB of memory in use. ENERGY: 9872000 613.5590 1796.2555 1724.5631 96.8483 -212613.9840 18286.5666 0.0000 0.0000 34475.3479 -155620.8437 298.9881 -190096.1916 -155533.6797 299.1359 -47.4383 -16.1129 561659.0638 -2.4437 -2.4525 LDB: ============= START OF LOAD BALANCING ============== 25694.8 LDB: ============== END OF LOAD BALANCING =============== 25694.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25694.8 LDB: ============= START OF LOAD BALANCING ============== 25695.1 LDB: Largest compute 5841 load 0.020926 is 17.6% of average load 0.119139 LDB: Average compute 0.001348 is 1.1% of average load 0.119139 LDB: TIME 25695.1 LOAD: AVG 0.119139 MAX 0.162755 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.137 MB LDB: TIME 25695.1 LOAD: AVG 0.119139 MAX 0.162755 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: TIME 25695.1 LOAD: AVG 0.119139 MAX 0.162755 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25695.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25695.1 PRESSURE: 9873000 268.055 34.3851 14.3526 34.3855 -12.1683 -49.5698 14.354 -49.5693 44.7764 GPRESSURE: 9873000 359.952 62.976 -28.5219 1.17904 8.94008 59.7283 -45.7209 -174.096 32.1029 PRESSAVG: 9873000 31.6943 9.33437 -2.44024 9.33434 -0.295062 -17.1027 -2.44028 -17.1028 -11.0217 GPRESSAVG: 9873000 31.7153 9.28035 -2.58235 9.14757 -0.2999 -16.5867 -2.49349 -17.5634 -11.237 TIMING: 9873000 CPU: 25693.4, 0.00258301/step Wall: 25693.4, 0.00258301/step, 0.091123 hours remaining, 213.472656 MB of memory in use. ENERGY: 9873000 601.0405 1797.9654 1723.4841 100.4026 -212701.8402 18488.0225 0.0000 0.0000 34262.5206 -155728.4046 297.1423 -189990.9252 -155634.1602 298.4854 100.2210 133.6650 561783.8467 6.7925 6.7261 PRESSURE: 9874000 -116.732 -65.0848 -49.8152 -65.0858 180.789 17.5959 -49.815 17.5952 69.0467 GPRESSURE: 9874000 -74.4484 -55.7307 -75.6829 -9.60728 272.747 115.57 -81.1461 -4.12294 38.2298 PRESSAVG: 9874000 -0.0703648 -9.30268 25.4016 -9.30267 -15.7659 -30.0361 25.4016 -30.0361 7.40959 GPRESSAVG: 9874000 0.0464928 -8.97368 25.2909 -9.34443 -15.8683 -30.2738 25.1806 -30.023 7.6258 TIMING: 9874000 CPU: 25695.9, 0.00256949/step Wall: 25695.9, 0.00256949/step, 0.0899321 hours remaining, 213.542969 MB of memory in use. ENERGY: 9874000 593.3476 1827.8211 1730.7311 110.5551 -212946.9588 18461.4764 0.0000 0.0000 34253.4010 -155969.6266 297.0633 -190223.0276 -155874.4309 297.8830 44.3682 78.8428 560232.9633 -2.8089 -2.7320 PRESSURE: 9875000 439.562 47.3978 -62.5715 47.3973 121.684 67.7489 -62.5717 67.7487 208.102 GPRESSURE: 9875000 512.966 82.5731 -22.0477 121.666 144.343 50.5292 -105.241 119.715 206.392 PRESSAVG: 9875000 1.55762 17.8013 -3.94858 17.8014 2.17131 5.90794 -3.94857 5.90791 -2.80767 GPRESSAVG: 9875000 1.705 17.344 -4.30548 18.2581 2.16198 6.13556 -3.36256 6.29268 -2.99152 TIMING: 9875000 CPU: 25698.5, 0.00256585/step Wall: 25698.5, 0.00256585/step, 0.0890922 hours remaining, 213.542969 MB of memory in use. ENERGY: 9875000 593.6400 1817.2006 1748.6209 110.6403 -212883.7825 18643.5526 0.0000 0.0000 34525.2322 -155444.8959 299.4207 -189970.1281 -155347.0360 298.3086 256.4493 287.9004 560471.5017 0.3071 0.2918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9875000 WRITING COORDINATES TO DCD FILE MD.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 -311.971 40.439 61.1168 40.4393 -52.63 99.0986 61.1169 99.0985 -20.1189 GPRESSURE: 9876000 -292.512 106.868 99.7874 -11.2509 -21.9787 156.803 78.9168 69.0596 38.953 PRESSAVG: 9876000 -11.108 24.8392 -23.4401 24.8392 12.4846 -19.2477 -23.44 -19.2477 -5.28048 GPRESSAVG: 9876000 -10.9523 25.4099 -22.8452 23.8875 12.4204 -19.4271 -23.6737 -19.0643 -5.21075 TIMING: 9876000 CPU: 25701.1, 0.00258343/step Wall: 25701.1, 0.00258343/step, 0.0889847 hours remaining, 213.542969 MB of memory in use. ENERGY: 9876000 585.3547 1787.6166 1735.9209 99.8056 -212345.0044 18212.4880 0.0000 0.0000 34385.8146 -155538.0039 298.2116 -189923.8185 -155439.3745 298.2728 -128.2399 -91.8458 562843.9511 -1.3013 -1.2476 LDB: ============= START OF LOAD BALANCING ============== 25705.1 LDB: ============== END OF LOAD BALANCING =============== 25705.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25705.1 LDB: ============= START OF LOAD BALANCING ============== 25705.4 LDB: Largest compute 5842 load 0.020085 is 16.9% of average load 0.119196 LDB: Average compute 0.001341 is 1.1% of average load 0.119196 LDB: TIME 25705.4 LOAD: AVG 0.119196 MAX 0.163897 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.898 MB LDB: TIME 25705.4 LOAD: AVG 0.119196 MAX 0.163897 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.102 MB LDB: TIME 25705.4 LOAD: AVG 0.119196 MAX 0.163897 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.102 MB LDB: ============== END OF LOAD BALANCING =============== 25705.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25705.4 PRESSURE: 9877000 -20.9232 -201.528 56.7964 -201.526 -153.727 11.0085 56.796 11.0082 79.7826 GPRESSURE: 9877000 10.9389 -199.011 15.1248 -137.009 -123.511 -13.6089 -9.78992 -48.876 102.097 PRESSAVG: 9877000 -28.2336 8.24194 20.104 8.24194 -9.00707 6.20547 20.104 6.20554 29.0033 GPRESSAVG: 9877000 -28.4815 7.78107 19.4351 8.36492 -8.65724 6.35379 20.1756 6.04508 29.0448 TIMING: 9877000 CPU: 25703.7, 0.00257885/step Wall: 25703.7, 0.00257885/step, 0.0881109 hours remaining, 212.128906 MB of memory in use. ENERGY: 9877000 582.8757 1756.8840 1727.7555 101.6913 -212568.4285 18359.3372 0.0000 0.0000 34517.4105 -155522.4743 299.3529 -190039.8848 -155428.7628 299.0412 -31.6226 -3.4919 562165.2168 -2.7458 -2.6980 PRESSURE: 9878000 339.396 72.6756 7.02965 72.6758 119.461 137.494 7.03038 137.496 66.6647 GPRESSURE: 9878000 357.622 96.1883 -20.984 109.24 160.475 93.5901 20.3642 186.358 114.828 PRESSAVG: 9878000 45.9222 -15.315 13.2746 -15.315 17.8877 -10.1261 13.2746 -10.1261 -47.9646 GPRESSAVG: 9878000 45.9041 -15.485 13.27 -15.2236 17.9979 -10.0825 13.3813 -9.64438 -47.7306 TIMING: 9878000 CPU: 25706.2, 0.00256359/step Wall: 25706.2, 0.00256359/step, 0.0868772 hours remaining, 212.328125 MB of memory in use. ENERGY: 9878000 595.8543 1780.3440 1728.2409 101.8942 -212748.0660 18473.0212 0.0000 0.0000 34627.2655 -155441.4461 300.3056 -190068.7116 -155347.4202 298.9468 175.1741 210.9752 559118.6804 5.2818 5.3905 PRESSURE: 9879000 -207.701 -36.7838 106.883 -36.7833 78.4498 -78.7167 106.884 -78.7178 -30.456 GPRESSURE: 9879000 -214.085 -88.8884 125.087 29.1668 122.272 -94.4458 32.7423 -58.348 37.2566 PRESSAVG: 9879000 -2.69665 -8.80705 30.4747 -8.80707 43.5895 -4.6806 30.4747 -4.68063 -33.212 GPRESSAVG: 9879000 -2.33357 -8.86598 30.4575 -8.86231 43.4105 -4.85538 30.6879 -4.6882 -33.2378 TIMING: 9879000 CPU: 25708.8, 0.0025545/step Wall: 25708.8, 0.0025545/step, 0.0858595 hours remaining, 212.328125 MB of memory in use. ENERGY: 9879000 610.8150 1758.2735 1771.4859 106.0747 -212637.7241 18290.3830 0.0000 0.0000 34427.1199 -155673.5721 298.5698 -190100.6921 -155584.1882 298.5206 -53.2358 -18.1855 561193.1671 2.5603 2.6131 WRITING VELOCITIES TO RESTART FILE AT STEP 9880000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9880000 WRITING COORDINATES TO RESTART FILE AT STEP 9880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9880000 208.932 38.2011 110.632 38.2006 34.3712 -49.1501 110.632 -49.1498 128.547 GPRESSURE: 9880000 270.743 85.0782 55.9362 23.6237 89.8862 14.2131 146.144 -92.4192 99.0909 PRESSAVG: 9880000 1.59308 26.6668 39.2936 26.6668 -3.76923 11.7497 39.2936 11.7497 -8.7651 GPRESSAVG: 9880000 1.33094 27.2049 39.7407 26.1697 -3.58379 11.5225 38.9844 11.5444 -8.56081 TIMING: 9880000 CPU: 25711.4, 0.00263414/step Wall: 25711.4, 0.00263414/step, 0.0878046 hours remaining, 212.453125 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: 9880000 576.2832 1836.9381 1735.4028 90.1253 -212793.2928 18531.0304 0.0000 0.0000 34556.7389 -155466.7740 299.6940 -190023.5129 -155374.3831 298.9051 123.9502 153.2401 561126.6180 -3.6471 -3.6046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9880000 LDB: ============= START OF LOAD BALANCING ============== 25715.5 LDB: ============== END OF LOAD BALANCING =============== 25715.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25715.5 LDB: ============= START OF LOAD BALANCING ============== 25715.7 LDB: Largest compute 5841 load 0.021132 is 17.7% of average load 0.119189 LDB: Average compute 0.001346 is 1.1% of average load 0.119189 LDB: TIME 25715.7 LOAD: AVG 0.119189 MAX 0.164123 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.422 MB LDB: TIME 25715.7 LOAD: AVG 0.119189 MAX 0.164123 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: TIME 25715.7 LOAD: AVG 0.119189 MAX 0.164123 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25715.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25715.7 PRESSURE: 9881000 -52.6884 -103.238 66.8383 -103.238 -63.8843 59.2709 66.8387 59.2729 46.8473 GPRESSURE: 9881000 -24.9396 -192.211 27.0016 -58.1134 -19.2299 36.5645 77.908 39.2296 72.2791 PRESSAVG: 9881000 2.61665 16.0547 6.63549 16.0547 -3.53816 -21.2263 6.63549 -21.2263 11.6483 GPRESSAVG: 9881000 2.80439 16.1039 6.47933 16.5417 -3.74637 -21.2688 6.55904 -21.3497 11.7075 TIMING: 9881000 CPU: 25714, 0.00257587/step Wall: 25714, 0.00257587/step, 0.0851467 hours remaining, 213.609375 MB of memory in use. ENERGY: 9881000 615.1189 1829.3990 1722.5813 99.4449 -212359.6260 18385.9946 0.0000 0.0000 34333.8752 -155373.2121 297.7612 -189707.0874 -155287.2955 298.7994 -23.2418 9.3699 561602.2538 3.5756 3.5885 PRESSURE: 9882000 119.267 -83.0076 -12.0544 -83.0076 -38.1066 -231.397 -12.0535 -231.397 -229.316 GPRESSURE: 9882000 86.023 -38.8281 -54.1337 -101.053 -2.87285 -186.641 19.012 -235.76 -147.55 PRESSAVG: 9882000 1.70494 -14.2175 -5.48749 -14.2175 11.7385 -9.18311 -5.48751 -9.18315 10.8564 GPRESSAVG: 9882000 1.66619 -14.1308 -5.34969 -14.2533 11.5191 -8.86078 -5.24256 -9.15671 11.179 TIMING: 9882000 CPU: 25716.6, 0.00256004/step Wall: 25716.6, 0.00256004/step, 0.0839123 hours remaining, 213.609375 MB of memory in use. ENERGY: 9882000 625.2850 1855.6717 1741.1908 92.2041 -212195.5972 18118.0536 0.0000 0.0000 34699.4600 -155063.7321 300.9317 -189763.1921 -154978.1671 299.9794 -49.3851 -21.4666 561464.6968 8.0999 8.1214 PRESSURE: 9883000 -70.2878 -211.914 99.7185 -211.914 -119.754 38.9979 99.7196 38.9989 -43.538 GPRESSURE: 9883000 -53.2228 -154.859 88.4331 -218.553 -91.3738 14.256 198 100.266 0.403626 PRESSAVG: 9883000 40.1217 -4.93426 -19.3512 -4.93423 -9.78522 -21.7094 -19.3512 -21.7094 -18.0978 GPRESSAVG: 9883000 40.2696 -5.1818 -19.2654 -4.94836 -9.89278 -22.0881 -19.0308 -21.9191 -18.4621 TIMING: 9883000 CPU: 25719.1, 0.00256553/step Wall: 25719.1, 0.00256553/step, 0.0833797 hours remaining, 213.609375 MB of memory in use. ENERGY: 9883000 592.7648 1858.1622 1764.6339 118.6190 -212243.3302 18144.8732 0.0000 0.0000 34524.9986 -155239.2785 299.4187 -189764.2771 -155147.3927 300.3519 -77.8601 -48.0643 562980.7228 4.0796 3.9716 PRESSURE: 9884000 -19.4619 175.37 88.7106 175.371 -250.517 198.163 88.7113 198.163 -81.0676 GPRESSURE: 9884000 -1.48406 197.473 54.5988 44.8604 -150.815 216.787 148.925 227.777 -98.5494 PRESSAVG: 9884000 -11.4736 -29.8285 -9.2037 -29.8285 6.41815 -20.1872 -9.2037 -20.1872 -9.8384 GPRESSAVG: 9884000 -11.5462 -29.5676 -9.76185 -30.0325 6.41376 -20.4538 -9.37545 -19.4822 -9.8952 TIMING: 9884000 CPU: 25721.7, 0.00255375/step Wall: 25721.7, 0.00255375/step, 0.0822874 hours remaining, 213.609375 MB of memory in use. ENERGY: 9884000 574.5729 1761.3631 1758.0614 98.2097 -211952.9080 18025.4848 0.0000 0.0000 34634.0432 -155101.1728 300.3644 -189735.2160 -155006.8515 299.1891 -117.0156 -83.6161 560948.0170 -4.9646 -5.0092 LDB: ============= START OF LOAD BALANCING ============== 25725.7 LDB: ============== END OF LOAD BALANCING =============== 25725.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25725.7 LDB: ============= START OF LOAD BALANCING ============== 25726 LDB: Largest compute 5842 load 0.020258 is 17.0% of average load 0.119162 LDB: Average compute 0.001345 is 1.1% of average load 0.119162 LDB: TIME 25726 LOAD: AVG 0.119162 MAX 0.163103 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.355 MB LDB: TIME 25726 LOAD: AVG 0.119162 MAX 0.163103 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 25726 LOAD: AVG 0.119162 MAX 0.163103 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25726 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25726 PRESSURE: 9885000 -256.884 193.334 -83.5365 193.334 -144.091 129.633 -83.5373 129.633 -28.3372 GPRESSURE: 9885000 -264.29 242.022 -130.432 161.805 -100.108 223.502 -92.0743 -1.95646 27.7512 PRESSAVG: 9885000 5.92149 18.2566 -4.61675 18.2566 -9.65764 1.14966 -4.61674 1.14966 0.253283 GPRESSAVG: 9885000 5.72797 17.9448 -4.40756 18.4835 -9.61074 1.89216 -4.79376 0.682524 0.228411 TIMING: 9885000 CPU: 25724.3, 0.00258284/step Wall: 25724.3, 0.00258284/step, 0.0825073 hours remaining, 212.500000 MB of memory in use. ENERGY: 9885000 651.8209 1765.9218 1756.2534 105.8856 -212077.4919 18136.9826 0.0000 0.0000 34659.5133 -155001.1144 300.5853 -189660.6277 -154904.6775 299.9233 -143.1039 -112.2156 564649.8010 -1.1610 -1.2181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9885000 WRITING COORDINATES TO DCD FILE MD.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 34.6733 43.7373 -3.12271 43.7374 -53.5614 -36.7283 -3.12116 -36.7276 -68.1793 GPRESSURE: 9886000 39.5449 124.101 -76.0221 64.7382 -0.00135361 72.5141 53.9892 -140.587 -26.8136 PRESSAVG: 9886000 1.51298 -16.6919 5.15645 -16.6919 7.79728 -23.0743 5.15646 -23.0744 -14.7674 GPRESSAVG: 9886000 1.55466 -16.3149 5.51166 -16.8267 7.66443 -23.3662 5.17091 -22.8475 -14.4988 TIMING: 9886000 CPU: 25727.1, 0.00286064/step Wall: 25727.1, 0.00286064/step, 0.090587 hours remaining, 212.625000 MB of memory in use. ENERGY: 9886000 562.7245 1741.4880 1775.0364 114.9189 -212730.7704 18595.0659 0.0000 0.0000 34624.7574 -155316.7792 300.2839 -189941.5366 -155224.6594 299.5749 -29.0225 4.2433 563254.0110 -1.8190 -1.7599 PRESSURE: 9887000 256.814 190.846 -57.7743 190.846 161.71 -25.0639 -57.7753 -25.0626 107.124 GPRESSURE: 9887000 286.023 188.136 -97.0659 137.291 229.347 -98.5292 -2.3593 -51.832 105.692 PRESSAVG: 9887000 29.1254 15.4419 -5.9102 15.4419 -9.5873 18.5734 -5.9102 18.5734 2.2727 GPRESSAVG: 9887000 29.1169 15.288 -5.9206 15.8615 -9.26376 18.4916 -5.76891 18.3023 2.10454 TIMING: 9887000 CPU: 25729.7, 0.00256306/step Wall: 25729.7, 0.00256306/step, 0.0804517 hours remaining, 212.625000 MB of memory in use. ENERGY: 9887000 599.1836 1762.9410 1727.4993 97.9268 -212383.5291 18520.0474 0.0000 0.0000 34235.3064 -155440.6245 296.9063 -189675.9309 -155344.3814 298.7801 175.2161 207.0209 561052.2136 7.2703 7.3192 PRESSURE: 9888000 24.8714 58.9504 4.16561 58.9498 114.146 33.3891 4.16443 33.3877 6.36079 GPRESSURE: 9888000 84.9706 33.606 16.2446 10.0749 111.99 13.7441 -22.9803 27.6713 48.9012 PRESSAVG: 9888000 19.4253 1.5791 -16.4879 1.57913 -23.6233 3.67893 -16.4879 3.67895 11.1803 GPRESSAVG: 9888000 19.3356 1.47456 -16.5565 1.47699 -23.6465 4.16335 -16.5263 3.70788 11.4636 TIMING: 9888000 CPU: 25732.2, 0.00255105/step Wall: 25732.2, 0.00255105/step, 0.0793659 hours remaining, 212.625000 MB of memory in use. ENERGY: 9888000 595.1001 1767.3454 1732.4059 99.5833 -212352.1967 18367.7665 0.0000 0.0000 34383.6665 -155406.3292 298.1930 -189789.9956 -155312.4314 298.6011 48.4595 81.9538 561178.3526 2.3274 2.3842 LDB: ============= START OF LOAD BALANCING ============== 25736.3 LDB: ============== END OF LOAD BALANCING =============== 25736.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25736.3 LDB: ============= START OF LOAD BALANCING ============== 25736.5 LDB: Largest compute 5842 load 0.020830 is 17.5% of average load 0.119253 LDB: Average compute 0.001345 is 1.1% of average load 0.119253 LDB: TIME 25736.5 LOAD: AVG 0.119253 MAX 0.164058 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.543 MB LDB: TIME 25736.5 LOAD: AVG 0.119253 MAX 0.164058 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: TIME 25736.5 LOAD: AVG 0.119253 MAX 0.164058 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25736.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25736.5 PRESSURE: 9889000 63.0947 105.06 13.7369 105.06 28.5151 -73.4805 13.7368 -73.4814 -157.653 GPRESSURE: 9889000 58.6742 92.847 -6.5666 23.6463 70.9217 -49.5482 1.37415 -11.0556 -111.185 PRESSAVG: 9889000 14.5072 -0.473623 8.29903 -0.473624 20.5962 -5.27271 8.29901 -5.27274 -19.5808 GPRESSAVG: 9889000 14.6499 -0.0985185 8.51569 -0.871516 20.4904 -5.83287 8.23428 -4.85012 -19.7523 TIMING: 9889000 CPU: 25734.8, 0.0025749/step Wall: 25734.8, 0.0025749/step, 0.0793928 hours remaining, 211.472656 MB of memory in use. ENERGY: 9889000 595.7941 1816.2101 1723.0050 101.9431 -212254.4029 18281.7136 0.0000 0.0000 34495.8757 -155239.8613 299.1661 -189735.7370 -155154.0247 299.5078 -22.0144 6.1370 563168.6989 5.1742 5.1293 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9890000 WRITING COORDINATES TO RESTART FILE AT STEP 9890000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9890000 188.025 113.235 113.46 113.236 42.4357 53.1117 113.46 53.1127 46.7387 GPRESSURE: 9890000 214.159 68.1571 137.169 105.663 76.1448 28.7869 67.7617 51.8217 82.508 PRESSAVG: 9890000 27.7161 -16.9184 -35.2665 -16.9184 -47.4485 15.6944 -35.2665 15.6944 -5.6637 GPRESSAVG: 9890000 27.9463 -17.3146 -35.774 -16.8119 -47.656 16.1542 -35.1506 15.3392 -5.50377 TIMING: 9890000 CPU: 25737.4, 0.00258433/step Wall: 25737.4, 0.00258433/step, 0.0789655 hours remaining, 211.472656 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: 9890000 592.1127 1835.3128 1746.4016 105.1794 -212740.3439 18569.1479 0.0000 0.0000 34498.4309 -155393.7585 299.1883 -189892.1894 -155309.9800 299.9323 92.3997 124.2705 561227.9093 -8.4654 -8.4045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9890000 WRITING VELOCITIES TO RESTART FILE AT STEP 9890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9891000 -165.187 43.2253 87.3851 43.2258 -199.659 32.7513 87.3841 32.7504 6.6555 GPRESSURE: 9891000 -130.117 9.28114 59.7731 -65.5348 -178.882 39.1762 50.9831 -59.5245 48.8398 PRESSAVG: 9891000 -4.47316 17.6429 35.8129 17.6429 -0.686712 -3.27981 35.8129 -3.27984 11.2706 GPRESSAVG: 9891000 -4.67722 18.0107 36.1697 17.7099 -0.815952 -3.21459 35.4908 -3.20057 11.551 TIMING: 9891000 CPU: 25740, 0.00257851/step Wall: 25740, 0.00257851/step, 0.0780715 hours remaining, 211.472656 MB of memory in use. ENERGY: 9891000 609.7453 1767.4926 1760.4810 109.8456 -212657.0659 18307.8079 0.0000 0.0000 34297.8942 -155803.7993 297.4491 -190101.6935 -155715.7771 298.6689 -119.3967 -86.7196 561680.4522 2.0369 2.0193 PRESSURE: 9892000 -173.268 53.7322 -11.5571 53.7333 -4.24343 -81.1991 -11.5573 -81.1996 69.1878 GPRESSURE: 9892000 -93.9104 20.9811 -113.032 6.43895 -23.3285 -47.6653 -18.2746 -120.653 110.531 PRESSAVG: 9892000 -1.62696 2.65734 -4.1884 2.65732 23.0424 3.91141 -4.1884 3.91136 7.89708 GPRESSAVG: 9892000 -1.69436 2.4607 -4.1665 2.30843 23.052 3.57146 -4.42167 3.69737 7.75346 TIMING: 9892000 CPU: 25742.5, 0.00256923/step Wall: 25742.5, 0.00256923/step, 0.077077 hours remaining, 211.472656 MB of memory in use. ENERGY: 9892000 594.4584 1751.2791 1709.7459 106.9347 -212302.3080 18099.6055 0.0000 0.0000 34310.2555 -155730.0289 297.5563 -190040.2844 -155642.8236 297.9590 -36.1080 -2.2359 561178.8330 9.7708 9.7037 LDB: ============= START OF LOAD BALANCING ============== 25746.6 LDB: ============== END OF LOAD BALANCING =============== 25746.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25746.6 LDB: ============= START OF LOAD BALANCING ============== 25746.8 LDB: Largest compute 5842 load 0.020203 is 16.9% of average load 0.119196 LDB: Average compute 0.001340 is 1.1% of average load 0.119196 LDB: TIME 25746.8 LOAD: AVG 0.119196 MAX 0.164082 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.938 MB LDB: TIME 25746.8 LOAD: AVG 0.119196 MAX 0.164082 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.938 MB LDB: TIME 25746.8 LOAD: AVG 0.119196 MAX 0.164082 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.938 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25746.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25746.8 PRESSURE: 9893000 -182.514 98.4859 127.541 98.4863 118.22 -34.3754 127.541 -34.3746 -38.7769 GPRESSURE: 9893000 -88.3451 76.2055 12.081 133.1 88.482 -34.9995 166.44 -57.4194 -9.25625 PRESSAVG: 9893000 17.2125 -27.1822 -0.544984 -27.1822 -9.91875 -18.0457 -0.544923 -18.0457 -9.94497 GPRESSAVG: 9893000 17.2021 -27.1325 -0.463053 -26.8467 -9.77832 -18.2476 -0.176625 -17.9966 -10.1292 TIMING: 9893000 CPU: 25745.1, 0.00258508/step Wall: 25745.1, 0.00258508/step, 0.0768343 hours remaining, 211.867188 MB of memory in use. ENERGY: 9893000 628.5623 1825.9097 1741.6940 92.5787 -212388.7778 18082.2628 0.0000 0.0000 34556.6553 -155461.1151 299.6932 -190017.7704 -155360.9865 298.2299 -34.3567 -3.0398 561381.0949 -0.8837 -0.9018 PRESSURE: 9894000 -65.5431 2.41452 229.268 2.41549 -199.497 111.023 229.268 111.023 -276.332 GPRESSURE: 9894000 -28.7139 -1.32945 150.645 15.3431 -150.726 200.732 200.012 99.5121 -257.861 PRESSAVG: 9894000 34.7299 -9.70028 11.4736 -9.70027 -31.4359 -1.87366 11.4736 -1.87361 -4.05375 GPRESSAVG: 9894000 34.822 -9.70686 11.3394 -9.69835 -31.7388 -1.754 11.5759 -1.70559 -4.02983 TIMING: 9894000 CPU: 25747.7, 0.00256319/step Wall: 25747.7, 0.00256319/step, 0.0754717 hours remaining, 212.066406 MB of memory in use. ENERGY: 9894000 615.7585 1827.2014 1733.9241 98.8099 -212179.8348 18077.8053 0.0000 0.0000 34554.3259 -155272.0098 299.6730 -189826.3357 -155175.4223 299.2096 -180.4571 -145.7670 562918.4600 -0.2532 -0.3155 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9895000 WRITING COORDINATES TO RESTART FILE AT STEP 9895000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9895000 -24.5202 65.8722 24.3981 65.8714 -115.363 -26.107 24.3996 -26.1076 -182.297 GPRESSURE: 9895000 76.1031 106.029 32.7569 38.157 -122.216 -22.2442 95.5653 -105.781 -183.388 PRESSAVG: 9895000 21.0648 -9.44826 -0.759141 -9.44826 -19.2973 19.6111 -0.759096 19.6111 -1.49249 GPRESSAVG: 9895000 21.1814 -9.51401 -0.352149 -9.12224 -19.1578 19.5394 -0.699364 19.9073 -1.72278 TIMING: 9895000 CPU: 25750.3, 0.00264065/step Wall: 25750.3, 0.00264065/step, 0.077019 hours remaining, 212.066406 MB of memory in use. ENERGY: 9895000 609.3969 1767.1697 1737.4702 127.5082 -211869.2332 17937.8147 0.0000 0.0000 34658.4622 -155031.4114 300.5762 -189689.8735 -154944.7322 299.9818 -107.3936 -76.5003 562197.5951 0.0917 0.1003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9895000 WRITING VELOCITIES TO RESTART FILE AT STEP 9895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9896000 -18.1591 -147.466 -66.6486 -147.466 -327.196 244.727 -66.6493 244.728 -3.1386 GPRESSURE: 9896000 -23.7108 -184.533 -28.9054 -114.363 -238.281 230.175 -127.203 259.187 22.7342 PRESSAVG: 9896000 68.1674 18.6755 4.28273 18.6755 -15.9355 15.2681 4.28273 15.2681 -39.8565 GPRESSAVG: 9896000 68.2864 18.8399 4.08107 18.2892 -16.0307 15.3542 4.17628 15.5523 -40.035 TIMING: 9896000 CPU: 25752.9, 0.00258077/step Wall: 25752.9, 0.00258077/step, 0.0745556 hours remaining, 212.066406 MB of memory in use. ENERGY: 9896000 588.3094 1784.9209 1762.8393 97.9064 -211884.2634 18124.3336 0.0000 0.0000 34459.3107 -155066.6431 298.8490 -189525.9538 -154971.5351 299.8345 -116.1647 -79.7525 563311.3382 4.1252 4.0736 LDB: ============= START OF LOAD BALANCING ============== 25756.9 LDB: ============== END OF LOAD BALANCING =============== 25756.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25756.9 LDB: ============= START OF LOAD BALANCING ============== 25757.2 LDB: Largest compute 5842 load 0.021520 is 18.1% of average load 0.119204 LDB: Average compute 0.001349 is 1.1% of average load 0.119204 LDB: TIME 25757.2 LOAD: AVG 0.119204 MAX 0.16404 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.414 MB LDB: TIME 25757.2 LOAD: AVG 0.119204 MAX 0.16404 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.48 MB LDB: TIME 25757.2 LOAD: AVG 0.119204 MAX 0.16404 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.48 MB LDB: ============== END OF LOAD BALANCING =============== 25757.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25757.2 PRESSURE: 9897000 -252.013 -101.219 52.0183 -101.218 -169.497 21.3964 52.0189 21.3978 -29.2352 GPRESSURE: 9897000 -129.051 -156.688 94.284 -71.9404 -145.266 3.00126 58.3442 -5.03262 -89.4297 PRESSAVG: 9897000 38.8275 -4.32827 3.87308 -4.32826 -17.9524 29.9054 3.87305 29.9054 -23.413 GPRESSAVG: 9897000 38.7931 -4.69487 3.78559 -4.10205 -18.0949 29.6218 4.25291 30.1353 -23.3107 TIMING: 9897000 CPU: 25755.5, 0.00258541/step Wall: 25755.5, 0.00258541/step, 0.0739716 hours remaining, 212.640625 MB of memory in use. ENERGY: 9897000 580.8732 1771.6981 1729.4874 105.9554 -211499.3976 17742.6071 0.0000 0.0000 34543.5214 -155025.2549 299.5793 -189568.7763 -154931.7050 299.7121 -150.2484 -121.2489 562358.6720 -0.8460 -0.8708 PRESSURE: 9898000 -88.4502 -37.0202 118 -37.0195 292.093 23.4783 118 23.4788 -103.636 GPRESSURE: 9898000 -38.2133 32.299 90.4225 -58.0148 281.184 -52.172 77.228 -10.7615 -53.5654 PRESSAVG: 9898000 -10.8399 8.75009 -14.2394 8.75007 5.44887 -21.6384 -14.2394 -21.6385 8.99051 GPRESSAVG: 9898000 -11.0986 9.20306 -14.5475 8.57923 5.37849 -21.3957 -14.3595 -21.8447 9.28289 TIMING: 9898000 CPU: 25758.1, 0.00256872/step Wall: 25758.1, 0.00256872/step, 0.0727803 hours remaining, 212.898438 MB of memory in use. ENERGY: 9898000 610.6117 1799.5346 1745.6320 111.0868 -212645.5182 18372.0490 0.0000 0.0000 34476.0821 -155530.5222 298.9945 -190006.6042 -155438.7191 299.3351 33.3354 63.1352 560817.3510 1.1998 1.1876 PRESSURE: 9899000 -44.9003 59.6502 38.3557 59.6489 -91.3315 27.8428 38.3553 27.8429 210.585 GPRESSURE: 9899000 -61.7123 17.6969 90.7809 28.1838 -4.51274 -28.4531 34.6649 69.562 255.765 PRESSAVG: 9899000 9.76713 -19.5483 6.64906 -19.5483 20.7138 -6.605 6.64904 -6.605 -18.2706 GPRESSAVG: 9899000 10.0223 -19.95 6.67646 -19.3684 20.7322 -7.0156 6.35971 -6.58941 -18.3592 TIMING: 9899000 CPU: 25760.6, 0.00256823/step Wall: 25760.6, 0.00256823/step, 0.072053 hours remaining, 212.898438 MB of memory in use. ENERGY: 9899000 625.6546 1744.1541 1735.9025 99.1693 -212427.0482 18251.7848 0.0000 0.0000 34497.8219 -155472.5610 299.1830 -189970.3829 -155378.4828 299.3470 24.7845 63.1802 560754.1843 4.0701 4.1318 PRESSURE: 9900000 391.648 -78.0083 4.22715 -78.0085 104.127 -162.45 4.22702 -162.451 101.763 GPRESSURE: 9900000 358.768 34.2858 -86.2766 -17.3006 236.237 -65.1224 12.8667 -198.198 85.7 PRESSAVG: 9900000 -9.71647 -16.969 -5.52394 -16.9689 25.4141 15.2292 -5.52395 15.2291 -25.1259 GPRESSAVG: 9900000 -9.52415 -16.4457 -5.70679 -16.7707 25.1934 15.62 -5.21237 15.2463 -25.2684 TIMING: 9900000 CPU: 25763.2, 0.0025648/step Wall: 25763.2, 0.0025648/step, 0.0712443 hours remaining, 212.898438 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: 9900000 627.5068 1816.5144 1750.0183 89.6113 -212660.7755 18338.6644 0.0000 0.0000 34615.0551 -155423.4051 300.1997 -190038.4602 -155330.0018 299.0377 199.1794 226.9016 560295.8327 -3.1428 -3.1997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9900000 WRITING COORDINATES TO DCD FILE MD.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 ============== 25767.3 LDB: ============== END OF LOAD BALANCING =============== 25767.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25767.3 LDB: ============= START OF LOAD BALANCING ============== 25767.5 LDB: Largest compute 5841 load 0.020004 is 16.8% of average load 0.119266 LDB: Average compute 0.001334 is 1.1% of average load 0.119266 LDB: TIME 25767.5 LOAD: AVG 0.119266 MAX 0.167356 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.418 MB LDB: TIME 25767.5 LOAD: AVG 0.119266 MAX 0.167356 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: TIME 25767.5 LOAD: AVG 0.119266 MAX 0.167356 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: ============== END OF LOAD BALANCING =============== 25767.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25767.5 PRESSURE: 9901000 -75.9893 -122.421 71.3937 -122.42 -314.356 6.88899 71.3923 6.89074 -79.0879 GPRESSURE: 9901000 -84.0675 -77.1075 50.3725 -97.3803 -275.696 -28.8977 15.5922 41.2947 -12.9049 PRESSAVG: 9901000 -18.0742 21.5932 -8.69814 21.5931 -6.73915 11.1856 -8.69815 11.1856 18.9847 GPRESSAVG: 9901000 -18.0065 21.7506 -8.64158 21.3414 -6.80406 10.8485 -9.05338 11.3433 19.0978 TIMING: 9901000 CPU: 25765.8, 0.00262825/step Wall: 25765.8, 0.00262825/step, 0.072277 hours remaining, 211.351562 MB of memory in use. ENERGY: 9901000 588.3239 1767.3604 1762.3376 103.1356 -211653.5230 17869.3286 0.0000 0.0000 34150.4897 -155412.5472 296.1708 -189563.0369 -155316.1427 298.8294 -156.4777 -124.2229 561401.2468 -1.9429 -1.9042 PRESSURE: 9902000 34.5711 -134.969 -99.8704 -134.969 -45.0022 62.8297 -99.8709 62.8314 -57.5555 GPRESSURE: 9902000 63.0432 -195.173 -85.1454 -2.48959 -24.0233 13.4785 -174.432 84.9173 5.05049 PRESSAVG: 9902000 30.3506 -2.54731 -36.9181 -2.54733 2.80154 23.5449 -36.9181 23.5449 -24.3385 GPRESSAVG: 9902000 30.1688 -3.04813 -36.6563 -2.13917 2.65145 23.4598 -36.8588 23.3176 -24.2261 TIMING: 9902000 CPU: 25768.4, 0.00257244/step Wall: 25768.4, 0.00257244/step, 0.0700276 hours remaining, 211.554688 MB of memory in use. ENERGY: 9902000 576.1998 1832.1482 1737.8382 107.9769 -212368.5935 18206.1193 0.0000 0.0000 34641.7788 -155266.5323 300.4315 -189908.3111 -155178.5166 299.6912 -22.6622 14.6901 560194.4689 2.9379 2.8647 PRESSURE: 9903000 -45.599 -65.2749 -90.9397 -65.2757 -146.71 9.46366 -90.9394 9.46324 18.8298 GPRESSURE: 9903000 -18.385 -34.622 -59.0941 -79.298 -85.0297 -16.8815 -98.854 53.0802 40.7862 PRESSAVG: 9903000 12.6653 -14.6728 -37.3229 -14.6727 -23.708 14.183 -37.3229 14.1831 3.05999 GPRESSAVG: 9903000 12.6027 -14.4943 -37.7373 -15.0671 -23.2445 14.1325 -37.4118 14.472 2.67662 TIMING: 9903000 CPU: 25771, 0.00257049/step Wall: 25771, 0.00257049/step, 0.0692605 hours remaining, 211.554688 MB of memory in use. ENERGY: 9903000 588.7567 1777.1660 1713.3073 119.4665 -212163.7917 18221.9966 0.0000 0.0000 34246.5212 -155496.5774 297.0036 -189743.0986 -155399.0557 299.4158 -57.8264 -20.8762 561164.1183 -2.6609 -2.6550 PRESSURE: 9904000 -257.717 47.8503 -185.531 47.8507 112.951 -9.93507 -185.531 -9.9354 -38.3838 GPRESSURE: 9904000 -245.057 75.3456 -251.202 51.2344 160.696 -8.63869 -195.861 80.3268 -0.674839 PRESSAVG: 9904000 31.6633 12.1868 -11.1526 12.1868 -20.1512 -13.9986 -11.1526 -13.9986 -7.73951 GPRESSAVG: 9904000 31.6644 11.9012 -11.127 12.0282 -20.0084 -13.5955 -10.9304 -14.2114 -7.91814 TIMING: 9904000 CPU: 25773.5, 0.00255889/step Wall: 25773.5, 0.00255889/step, 0.0682372 hours remaining, 211.554688 MB of memory in use. ENERGY: 9904000 602.4097 1775.3253 1738.6805 105.3566 -211625.9018 17943.2127 0.0000 0.0000 34227.8148 -155233.1021 296.8414 -189460.9169 -155142.2235 299.1879 -61.0500 -28.3453 560799.5960 1.2575 1.2460 LDB: ============= START OF LOAD BALANCING ============== 25777.6 LDB: ============== END OF LOAD BALANCING =============== 25777.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25777.6 LDB: ============= START OF LOAD BALANCING ============== 25777.8 LDB: Largest compute 5842 load 0.019873 is 16.7% of average load 0.119165 LDB: Average compute 0.001343 is 1.1% of average load 0.119165 LDB: TIME 25777.8 LOAD: AVG 0.119165 MAX 0.164924 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.785 MB LDB: TIME 25777.8 LOAD: AVG 0.119165 MAX 0.164924 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 25777.8 LOAD: AVG 0.119165 MAX 0.164924 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 25777.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25777.8 PRESSURE: 9905000 -69.3171 93.2716 -143.669 93.2721 44.9331 -67.8442 -143.671 -67.8447 -181.485 GPRESSURE: 9905000 -40.7109 80.6797 -217.623 58.3288 59.3923 -159.773 -92.5867 -101.661 -124.554 PRESSAVG: 9905000 16.317 46.9891 1.5446 46.9891 15.9432 15.5859 1.5446 15.5859 -19.0523 GPRESSAVG: 9905000 16.1306 46.7955 1.37297 47.6067 15.8858 15.7653 1.73807 15.492 -18.6409 TIMING: 9905000 CPU: 25776.1, 0.002583/step Wall: 25776.1, 0.002583/step, 0.0681625 hours remaining, 210.785156 MB of memory in use. ENERGY: 9905000 587.9673 1794.9309 1734.1358 91.8064 -212179.2276 18315.7795 0.0000 0.0000 34734.8178 -154919.7899 301.2384 -189654.6077 -154822.0697 299.9899 -68.6229 -35.2907 563414.6788 4.4027 4.4585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9905000 WRITING COORDINATES TO DCD FILE MD.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 -62.1456 -132.158 -83.5221 -132.158 202.299 49.3267 -83.5233 49.3257 144.37 GPRESSURE: 9906000 -58.0011 -154.021 -135.371 -149.939 230.744 93.4561 -126.562 58.7535 196.256 PRESSAVG: 9906000 19.9439 -1.76757 -20.6057 -1.76756 -23.8806 25.8072 -20.6057 25.8072 1.12694 GPRESSAVG: 9906000 20.161 -1.54584 -20.0811 -2.1314 -23.9299 25.4068 -20.7357 25.7464 1.04044 TIMING: 9906000 CPU: 25778.7, 0.00258616/step Wall: 25778.7, 0.00258616/step, 0.0675275 hours remaining, 210.984375 MB of memory in use. ENERGY: 9906000 605.0256 1772.0003 1763.3725 92.8332 -212394.7192 18475.8607 0.0000 0.0000 34458.4452 -155227.1816 298.8415 -189685.6268 -155128.0972 299.9591 94.8412 122.9998 560415.3417 -0.9366 -0.9095 PRESSURE: 9907000 -384.378 -8.39483 -136.744 -8.39504 -236.843 -10.3876 -136.745 -10.3864 -288.72 GPRESSURE: 9907000 -387.358 14.6828 -190.962 -5.65654 -173.078 -30.9887 -132.614 -1.04862 -253.505 PRESSAVG: 9907000 10.2711 2.18515 42.8874 2.18511 13.6928 -14.92 42.8875 -14.92 -0.261742 GPRESSAVG: 9907000 10.1578 2.07282 42.4761 2.01242 13.7702 -15.3008 42.9663 -14.7992 -0.121265 TIMING: 9907000 CPU: 25781.3, 0.00256092/step Wall: 25781.3, 0.00256092/step, 0.0661571 hours remaining, 210.984375 MB of memory in use. ENERGY: 9907000 658.0339 1799.3763 1740.5731 96.6943 -211951.1953 17863.7671 0.0000 0.0000 34734.2112 -155058.5394 301.2331 -189792.7506 -154964.4921 300.1911 -303.3136 -271.3138 560949.8236 7.9007 7.9356 PRESSURE: 9908000 -122.488 55.2286 33.7426 55.2273 -75.1742 -62.5382 33.7435 -62.5381 262.735 GPRESSURE: 9908000 -79.0462 68.1686 34.78 114.837 0.534735 41.2675 -64.9634 -101.309 246.281 PRESSAVG: 9908000 -30.127 14.6218 -31.6862 14.6219 29.9299 4.08988 -31.6862 4.0899 -13.3165 GPRESSAVG: 9908000 -30.1062 14.361 -31.0855 14.8797 29.9524 4.54967 -31.8291 4.10366 -13.3842 TIMING: 9908000 CPU: 25783.8, 0.0025607/step Wall: 25783.8, 0.0025607/step, 0.0654401 hours remaining, 210.984375 MB of memory in use. ENERGY: 9908000 579.6058 1826.4330 1731.9089 95.2355 -212201.7891 18375.4162 0.0000 0.0000 34621.3405 -154971.8493 300.2542 -189593.1897 -154874.8928 299.8698 21.6910 55.9231 563146.0790 -4.5045 -4.5127 LDB: ============= START OF LOAD BALANCING ============== 25787.9 LDB: ============== END OF LOAD BALANCING =============== 25787.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25787.9 LDB: ============= START OF LOAD BALANCING ============== 25788.1 LDB: Largest compute 5841 load 0.019890 is 16.7% of average load 0.119227 LDB: Average compute 0.001339 is 1.1% of average load 0.119227 LDB: TIME 25788.1 LOAD: AVG 0.119227 MAX 0.165858 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 25788.1 LOAD: AVG 0.119227 MAX 0.165858 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: TIME 25788.1 LOAD: AVG 0.119227 MAX 0.165858 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25788.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25788.1 PRESSURE: 9909000 89.0491 164.372 -37.2188 164.372 -87.3345 -96.9153 -37.2203 -96.9152 -175.84 GPRESSURE: 9909000 147.203 153.178 -26.1844 206.626 -103.239 -1.09622 -70.0804 -118.975 -130.312 PRESSAVG: 9909000 27.6497 -15.5593 6.15534 -15.5593 -31.2415 -31.5237 6.15531 -31.5237 12.2798 GPRESSAVG: 9909000 27.8052 -15.6186 5.99074 -15.7795 -31.0418 -31.5663 5.89589 -31.4052 12.1048 TIMING: 9909000 CPU: 25786.4, 0.00258234/step Wall: 25786.4, 0.00258234/step, 0.0652758 hours remaining, 211.871094 MB of memory in use. ENERGY: 9909000 630.2624 1797.7825 1728.3861 110.1559 -211979.0071 18043.6844 0.0000 0.0000 34477.0795 -155191.6563 299.0031 -189668.7358 -155098.4721 299.6454 -58.0419 -28.7826 561560.9318 2.8960 2.9561 PRESSURE: 9910000 66.0289 -120.994 -13.1426 -120.993 37.5415 159.66 -13.1427 159.66 -100.785 GPRESSURE: 9910000 123.046 -114.739 -24.2474 -100.08 75.4264 114.653 14.4576 105.947 -87.4728 PRESSAVG: 9910000 10.0654 30.9817 -4.51317 30.9817 10.9859 11.2979 -4.51317 11.2979 -16.1013 GPRESSAVG: 9910000 9.85036 31.1928 -4.53677 30.9467 11.1818 10.9824 -4.17511 11.3812 -16.0951 TIMING: 9910000 CPU: 25789, 0.00256179/step Wall: 25789, 0.00256179/step, 0.0640447 hours remaining, 211.871094 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: 9910000 578.4277 1748.8550 1725.6842 97.6376 -212466.6660 18315.8885 0.0000 0.0000 34455.6621 -155544.5110 298.8174 -190000.1730 -155445.7756 299.3408 0.9284 36.9999 561915.0083 1.6500 1.6457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9910000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9910000 WRITING COORDINATES TO RESTART FILE AT STEP 9910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9911000 -67.8737 -106.831 131.473 -106.83 155.546 -81.7377 131.474 -81.7386 -253.33 GPRESSURE: 9911000 -62.7364 -107.789 153.32 -115.005 192.896 -144.288 90.8824 -18.0503 -193.871 PRESSAVG: 9911000 -2.67872 1.97266 -2.79757 1.97267 13.7397 -26.0586 -2.79759 -26.0586 -12.6029 GPRESSAVG: 9911000 -2.53217 1.98756 -3.17863 1.5684 13.8405 -26.3481 -2.7224 -26.2474 -12.7187 TIMING: 9911000 CPU: 25791.6, 0.00261828/step Wall: 25791.6, 0.00261828/step, 0.0647296 hours remaining, 211.871094 MB of memory in use. ENERGY: 9911000 572.5467 1811.0958 1732.6177 85.2421 -212316.6431 18197.7208 0.0000 0.0000 34594.0164 -155323.4034 300.0173 -189917.4199 -155230.0512 299.0780 -55.2194 -21.2372 563045.0163 -0.5140 -0.4701 PRESSURE: 9912000 -181.934 -123.797 -75.4381 -123.797 -161.58 20.4921 -75.4378 20.4932 315.691 GPRESSURE: 9912000 -108.798 -170.383 -77.2955 -62.5256 -95.079 37.4734 -70.8592 -13.8741 287.443 PRESSAVG: 9912000 11.9929 15.1866 2.11926 15.1866 0.262832 -16.5786 2.11925 -16.5786 4.54743 GPRESSAVG: 9912000 12.0039 14.7413 2.33301 15.6312 0.018069 -16.0225 2.09659 -16.7774 4.56371 TIMING: 9912000 CPU: 25794.1, 0.00256436/step Wall: 25794.1, 0.00256436/step, 0.0626843 hours remaining, 211.871094 MB of memory in use. ENERGY: 9912000 591.8440 1790.1788 1724.2570 111.5786 -212088.2420 18318.4429 0.0000 0.0000 34484.4923 -155067.4484 299.0674 -189551.9407 -154976.8963 299.7625 -9.2743 27.8551 562409.5158 5.6011 5.5286 LDB: ============= START OF LOAD BALANCING ============== 25798.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25798.2 LDB: =============== DONE WITH MIGRATION ================ 25798.2 LDB: ============= START OF LOAD BALANCING ============== 25798.4 LDB: Largest compute 5841 load 0.020190 is 16.9% of average load 0.119278 LDB: Average compute 0.001341 is 1.1% of average load 0.119278 LDB: TIME 25798.4 LOAD: AVG 0.119278 MAX 0.163797 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.617 MB LDB: TIME 25798.4 LOAD: AVG 0.119278 MAX 0.163797 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.688 MB LDB: TIME 25798.4 LOAD: AVG 0.119278 MAX 0.163797 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.688 MB LDB: ============== END OF LOAD BALANCING =============== 25798.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25798.4 PRESSURE: 9913000 50.728 -11.4416 125.34 -11.4406 282.666 6.86195 125.339 6.86152 -65.1482 GPRESSURE: 9913000 125.507 -1.06232 91.9117 86.8966 327.18 7.16339 38.7616 26.5832 -62.0706 PRESSAVG: 9913000 -19.1901 -3.54934 12.7939 -3.54929 2.87154 4.15733 12.7939 4.15734 8.04989 GPRESSAVG: 9913000 -19.4478 -3.70692 12.9155 -3.29436 3.07076 3.72242 12.9676 4.41607 8.12829 TIMING: 9913000 CPU: 25796.7, 0.00257587/step Wall: 25796.7, 0.00257587/step, 0.0622502 hours remaining, 211.667969 MB of memory in use. ENERGY: 9913000 598.5416 1747.3364 1704.2808 99.6813 -212148.0322 18466.5262 0.0000 0.0000 34971.1104 -154560.5555 303.2876 -189531.6659 -154469.2932 300.0578 89.4153 130.2052 563775.0481 -2.7562 -2.7496 PRESSURE: 9914000 -147.74 57.7507 48.6954 57.7506 84.5442 9.55538 48.696 9.55678 -252.374 GPRESSURE: 9914000 -77.8987 106.748 135.261 64.5564 103.518 -10.0923 96.3657 -4.59316 -239.75 PRESSAVG: 9914000 -11.6407 21.9326 30.2356 21.9325 22.4802 7.26279 30.2356 7.26279 -10.8649 GPRESSAVG: 9914000 -11.4164 22.8676 30.1799 21.5392 22.4091 7.49659 30.0478 7.48455 -11.0394 TIMING: 9914000 CPU: 25799.3, 0.00256793/step Wall: 25799.3, 0.00256793/step, 0.061345 hours remaining, 211.667969 MB of memory in use. ENERGY: 9914000 597.9526 1812.3352 1711.6813 93.8142 -211911.0086 17972.0158 0.0000 0.0000 34833.4167 -154889.7929 302.0935 -189723.2096 -154795.7206 301.1982 -105.1897 -71.3770 562117.1789 -0.0085 -0.0156 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9915000 WRITING COORDINATES TO RESTART FILE AT STEP 9915000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9915000 -174.471 -31.1503 -67.8058 -31.1502 -62.523 206.956 -67.8055 206.956 -290.583 GPRESSURE: 9915000 -146.116 -6.79249 -70.7473 -50.7344 15.3847 164.855 -97.8237 160.983 -298.923 PRESSAVG: 9915000 3.64828 -3.91394 -20.0538 -3.91398 30.1423 -5.11946 -20.0538 -5.1195 -21.5074 GPRESSAVG: 9915000 3.79858 -4.51145 -19.9462 -3.40826 30.2567 -4.89915 -19.9773 -5.68297 -21.8521 TIMING: 9915000 CPU: 25801.9, 0.00257812/step Wall: 25801.9, 0.00257812/step, 0.0608723 hours remaining, 211.792969 MB of memory in use. ENERGY: 9915000 635.4754 1753.3088 1715.1909 94.9646 -211968.8505 17929.9268 0.0000 0.0000 34414.3101 -155425.6740 298.4587 -189839.9840 -155327.5476 300.0235 -175.8591 -143.2181 560570.2622 4.0944 4.0677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9915000 WRITING VELOCITIES TO RESTART FILE AT STEP 9915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9916000 -13.6612 -9.07784 -77.5225 -9.0771 13.4846 -194.941 -77.5234 -194.941 88.0037 GPRESSURE: 9916000 11.431 -65.8852 -124.091 16.4333 60.0331 -236.032 -32.2618 -174.752 116.613 PRESSAVG: 9916000 12.7293 3.29369 -54.8694 3.29368 1.57805 -1.64319 -54.8694 -1.64321 -9.60531 GPRESSAVG: 9916000 12.6785 3.06021 -55.2327 3.00775 1.62644 -1.75861 -54.358 -1.35488 -9.81438 TIMING: 9916000 CPU: 25804.4, 0.00256122/step Wall: 25804.4, 0.00256122/step, 0.0597619 hours remaining, 211.792969 MB of memory in use. ENERGY: 9916000 602.4647 1779.1427 1750.1912 86.1827 -212636.2213 18422.8352 0.0000 0.0000 34784.7920 -155210.6129 301.6718 -189995.4048 -155117.2680 299.4437 29.2757 62.6925 562484.0355 1.5673 1.4968 LDB: ============= START OF LOAD BALANCING ============== 25808.5 LDB: ============== END OF LOAD BALANCING =============== 25808.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25808.5 LDB: ============= START OF LOAD BALANCING ============== 25808.7 LDB: Largest compute 5842 load 0.020039 is 16.8% of average load 0.119180 LDB: Average compute 0.001344 is 1.1% of average load 0.119180 LDB: TIME 25808.7 LOAD: AVG 0.11918 MAX 0.163497 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.414 MB LDB: TIME 25808.7 LOAD: AVG 0.11918 MAX 0.163497 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: TIME 25808.7 LOAD: AVG 0.11918 MAX 0.163497 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25808.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25808.7 PRESSURE: 9917000 -13.3166 76.8256 1.7886 76.8258 34.0642 -139.135 1.78949 -139.135 57.8229 GPRESSURE: 9917000 -19.7311 55.0575 -73.5136 157.245 96.9925 -139.32 54.89 -71.8418 105.884 PRESSAVG: 9917000 9.46665 11.1591 3.12491 11.1591 -4.46995 -10.6696 3.12496 -10.6696 -32.7113 GPRESSAVG: 9917000 9.78209 11.1109 3.06445 11.3059 -4.62516 -10.4048 2.6643 -10.7864 -32.5207 TIMING: 9917000 CPU: 25807, 0.00256796/step Wall: 25807, 0.00256796/step, 0.0592056 hours remaining, 210.839844 MB of memory in use. ENERGY: 9917000 586.3723 1749.6449 1714.8606 112.9683 -212768.1159 18280.4048 0.0000 0.0000 34821.9862 -155501.8789 301.9943 -190323.8651 -155397.4101 299.5010 26.1902 61.0483 561487.1681 -9.2382 -9.1213 PRESSURE: 9918000 -165.302 -14.6574 141.772 -14.657 -257.472 22.4011 141.772 22.4028 -99.3521 GPRESSURE: 9918000 -222.199 -86.9194 118.783 -69.2119 -205.058 97.3315 249.153 29.162 -1.53777 PRESSAVG: 9918000 -43.0056 16.1703 37.2742 16.1703 23.0162 -11.1659 37.2742 -11.1658 18.0116 GPRESSAVG: 9918000 -43.1185 16.2846 37.7596 15.8689 23.1328 -11.3142 37.2547 -11.0173 18.0557 TIMING: 9918000 CPU: 25809.6, 0.00256457/step Wall: 25809.6, 0.00256457/step, 0.0584153 hours remaining, 211.042969 MB of memory in use. ENERGY: 9918000 597.3153 1809.3677 1736.2838 102.0929 -211944.4677 17901.1135 0.0000 0.0000 34382.9341 -155415.3603 298.1866 -189798.2944 -155323.0496 298.7902 -174.0420 -142.9314 560891.6663 -0.6593 -0.6433 PRESSURE: 9919000 340.162 155.152 -30.2937 155.151 19.8233 63.9798 -30.2932 63.9788 2.38758 GPRESSURE: 9919000 365.666 118.371 -64.1241 226.221 93.5984 54.9195 -7.01176 56.6446 7.16337 PRESSAVG: 9919000 -18.7197 -29.7033 17.4037 -29.7033 5.87344 -6.02442 17.4037 -6.02443 2.5759 GPRESSAVG: 9919000 -18.9687 -29.5039 17.6306 -29.7287 5.84648 -6.19552 17.3332 -5.98044 2.43914 TIMING: 9919000 CPU: 25812.1, 0.0025719/step Wall: 25812.1, 0.0025719/step, 0.0578678 hours remaining, 211.042969 MB of memory in use. ENERGY: 9919000 603.2869 1796.4277 1727.8275 82.0082 -212553.0188 18369.8502 0.0000 0.0000 34363.6845 -155609.9337 298.0197 -189973.6183 -155519.1123 298.5396 120.7908 155.4760 559467.3615 -3.4235 -3.5610 PRESSURE: 9920000 -113.719 -84.2425 -45.6134 -84.2415 135.422 -113.472 -45.6138 -113.472 -111.334 GPRESSURE: 9920000 -59.8284 -102.526 -96.0009 -20.3406 157.864 -222.373 -1.04809 21.1133 -77.5336 PRESSAVG: 9920000 -5.43458 -10.1787 8.82685 -10.1787 -17.167 -11.9628 8.82684 -11.9628 4.42835 GPRESSAVG: 9920000 -5.46341 -10.1604 8.096 -10.2369 -17.4159 -12.0749 9.20449 -11.767 4.60929 TIMING: 9920000 CPU: 25814.7, 0.00257497/step Wall: 25814.7, 0.00257497/step, 0.0572215 hours remaining, 211.042969 MB of memory 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 649.1423 1849.8062 1722.5692 86.8611 -212358.1266 18058.9029 0.0000 0.0000 34543.7703 -155447.0746 299.5815 -189990.8448 -155348.5471 299.0343 -29.8772 6.8340 559371.8675 -6.0577 -6.0900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9920000 WRITING COORDINATES TO DCD FILE MD.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 ============== 25818.8 LDB: ============== END OF LOAD BALANCING =============== 25818.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25818.8 LDB: ============= START OF LOAD BALANCING ============== 25819 LDB: Largest compute 5842 load 0.021556 is 18.1% of average load 0.119189 LDB: Average compute 0.001349 is 1.1% of average load 0.119189 LDB: TIME 25819 LOAD: AVG 0.119189 MAX 0.164828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 25819 LOAD: AVG 0.119189 MAX 0.164828 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: TIME 25819 LOAD: AVG 0.119189 MAX 0.164828 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.098 MB LDB: ============== END OF LOAD BALANCING =============== 25819 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25819 PRESSURE: 9921000 -237.157 22.8924 -114.241 22.8924 -5.34348 51.6554 -114.241 51.6562 -59.4432 GPRESSURE: 9921000 -207.059 7.75317 -161.15 102.296 12.6389 92.5063 -110.815 108.622 -15.838 PRESSAVG: 9921000 7.44052 -21.5659 -4.42888 -21.5658 -34.6849 -7.91038 -4.42889 -7.91038 40.3798 GPRESSAVG: 9921000 7.54364 -21.4292 -4.25055 -21.8688 -34.5477 -7.64226 -4.65333 -7.93803 40.1394 TIMING: 9921000 CPU: 25817.3, 0.00260305/step Wall: 25817.3, 0.00260305/step, 0.0571225 hours remaining, 212.316406 MB of memory in use. ENERGY: 9921000 597.5006 1766.1149 1756.5417 97.7714 -211294.7043 17990.5791 0.0000 0.0000 34838.9008 -154247.2959 302.1410 -189086.1966 -154155.2633 300.4929 -100.6481 -70.0861 563622.3966 4.3785 4.3784 PRESSURE: 9922000 -153.283 -208.479 122.091 -208.48 -24.1912 49.8173 122.09 49.8163 -232.707 GPRESSURE: 9922000 -108.468 -205.42 58.1748 -168.793 -31.9965 24.3803 94.9374 43.7141 -170.924 PRESSAVG: 9922000 22.4933 11.4685 19.7 11.4684 -1.63333 6.85672 19.7 6.85671 -14.1748 GPRESSAVG: 9922000 22.5635 11.213 19.696 11.7119 -1.51547 6.29379 19.7185 6.9018 -14.3262 TIMING: 9922000 CPU: 25819.9, 0.00255952/step Wall: 25819.9, 0.00255952/step, 0.0554563 hours remaining, 212.515625 MB of memory in use. ENERGY: 9922000 611.0163 1782.5656 1728.7911 103.4321 -211947.6353 18067.9689 0.0000 0.0000 34867.3808 -154786.4805 302.3880 -189653.8612 -154689.3657 301.5286 -136.7271 -103.7960 562364.1091 2.2284 2.2406 PRESSURE: 9923000 -144.351 179.613 -103.827 179.613 81.9973 195.607 -103.826 195.607 32.0321 GPRESSURE: 9923000 -89.6774 148.393 -81.0479 176.358 123.358 187.511 -95.4091 177.213 27.9212 PRESSAVG: 9923000 -6.0482 15.9928 -6.70198 15.9928 27.7104 24.2432 -6.70195 24.2432 3.538 GPRESSAVG: 9923000 -6.1489 16.1798 -6.82175 16.1727 27.8166 24.6204 -7.07294 23.9217 3.48465 TIMING: 9923000 CPU: 25822.4, 0.00256336/step Wall: 25822.4, 0.00256336/step, 0.0548274 hours remaining, 212.515625 MB of memory in use. ENERGY: 9923000 617.7773 1817.8305 1724.5469 99.1483 -212255.9762 18292.4778 0.0000 0.0000 34366.6298 -155337.5656 298.0452 -189704.1954 -155251.0782 300.4995 -10.1073 20.5339 563138.1788 8.4001 8.3841 PRESSURE: 9924000 -97.1862 44.8824 148.605 44.8817 111.862 -21.1425 148.606 -21.144 202.76 GPRESSURE: 9924000 -60.4334 31.0617 197.347 75.3731 129.755 5.33754 76.4003 -26.1542 246.031 PRESSAVG: 9924000 -53.1806 47.6485 3.29473 47.6485 23.7032 1.57959 3.29471 1.57957 35.4988 GPRESSAVG: 9924000 -53.0471 47.6925 3.61326 47.257 23.9435 1.72047 3.21434 1.59276 35.2608 TIMING: 9924000 CPU: 25825, 0.00255526/step Wall: 25825, 0.00255526/step, 0.0539443 hours remaining, 212.515625 MB of memory in use. ENERGY: 9924000 599.5520 1792.1088 1729.4356 88.5236 -212794.7674 18332.4695 0.0000 0.0000 34564.9625 -155687.7155 299.7653 -190252.6780 -155603.4418 298.3176 72.4785 105.1177 560679.7978 2.0071 2.0524 LDB: ============= START OF LOAD BALANCING ============== 25829 LDB: ============== END OF LOAD BALANCING =============== 25829 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25829 LDB: ============= START OF LOAD BALANCING ============== 25829.3 LDB: Largest compute 5841 load 0.020375 is 17.1% of average load 0.119182 LDB: Average compute 0.001342 is 1.1% of average load 0.119182 LDB: TIME 25829.3 LOAD: AVG 0.119182 MAX 0.165102 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.441 MB LDB: TIME 25829.3 LOAD: AVG 0.119182 MAX 0.165102 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.441 MB LDB: TIME 25829.3 LOAD: AVG 0.119182 MAX 0.165102 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25829.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25829.3 PRESSURE: 9925000 -422.046 -5.62326 7.65524 -5.62276 -222.227 -120.682 7.655 -120.681 -383.261 GPRESSURE: 9925000 -385.196 -16.1842 -37.2236 -79.1977 -222.116 -17.8557 95.6502 -139.546 -313.008 PRESSAVG: 9925000 -6.75346 10.0117 19.5629 10.0117 3.54975 -8.99614 19.5628 -8.99624 20.041 GPRESSAVG: 9925000 -6.85584 10.3238 19.2649 10.203 3.42965 -9.45869 19.4212 -9.15543 20.2082 TIMING: 9925000 CPU: 25827.6, 0.00257184/step Wall: 25827.6, 0.00257184/step, 0.0535801 hours remaining, 212.066406 MB of memory in use. ENERGY: 9925000 613.4758 1713.8385 1732.8403 100.9512 -211999.3675 17819.5896 0.0000 0.0000 34430.8729 -155587.7991 298.6024 -190018.6720 -155486.4069 299.0508 -342.5112 -306.7733 562712.1106 5.6124 5.5940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9925000 WRITING COORDINATES TO DCD FILE MD.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 -289.517 -12.8968 -110.517 -12.8969 119.731 -161.581 -110.516 -161.581 233.22 GPRESSURE: 9926000 -212.717 65.1434 -130.324 51.2581 127.747 -192.79 -93.4687 -138.155 242.426 PRESSAVG: 9926000 -29.6318 23.9619 -21.6226 23.9619 12.5663 -10.2815 -21.6227 -10.2815 32.1804 GPRESSAVG: 9926000 -29.2859 23.6158 -21.4483 24.0117 12.2832 -9.82177 -21.5008 -10.1468 32.1887 TIMING: 9926000 CPU: 25830.2, 0.00261609/step Wall: 25830.2, 0.00261609/step, 0.0537751 hours remaining, 212.394531 MB of memory in use. ENERGY: 9926000 594.9864 1812.3309 1733.2560 86.7252 -212483.0583 18429.8312 0.0000 0.0000 34217.7276 -155608.2010 296.7539 -189825.9286 -155520.0839 298.3813 21.1445 52.4855 562441.1095 5.0383 5.0620 PRESSURE: 9927000 -302.061 86.5824 36.7551 86.5816 -121.112 97.6404 36.7557 97.6418 -213.81 GPRESSURE: 9927000 -305.291 54.8688 -11.2903 -13.4536 -111.425 94.0258 -12.457 91.2581 -122.934 PRESSAVG: 9927000 -9.41724 41.0193 8.05484 41.0194 -7.35547 16.8614 8.05486 16.8614 40.8868 GPRESSAVG: 9927000 -9.51996 41.5112 8.04611 40.192 -7.12882 16.4052 7.87071 17.0852 40.8888 TIMING: 9927000 CPU: 25832.7, 0.00255433/step Wall: 25832.7, 0.00255433/step, 0.0517961 hours remaining, 212.394531 MB of memory in use. ENERGY: 9927000 614.8821 1885.4809 1738.8130 94.7575 -212366.9318 18183.1059 0.0000 0.0000 34460.2196 -155389.6726 298.8569 -189849.8923 -155296.2375 299.1584 -212.3278 -179.8833 563373.3183 8.0380 8.0800 PRESSURE: 9928000 -64.5549 -108.06 -16.8072 -108.061 -39.8745 -19.1479 -16.8074 -19.1469 73.6081 GPRESSURE: 9928000 -14.6008 -51.6839 -32.7364 -96.249 -4.86696 -89.4676 -32.1953 -36.1066 84.0751 PRESSAVG: 9928000 -17.5677 -4.14077 26.665 -4.14078 5.65217 2.572 26.6651 2.57205 4.93042 GPRESSAVG: 9928000 -17.4984 -4.67694 26.7366 -3.59745 5.63719 2.88271 26.7498 2.10789 4.8179 TIMING: 9928000 CPU: 25835.3, 0.00256432/step Wall: 25835.3, 0.00256432/step, 0.0512865 hours remaining, 212.394531 MB of memory in use. ENERGY: 9928000 606.7838 1751.1899 1739.3941 104.6663 -212447.7047 18372.5875 0.0000 0.0000 34406.9097 -155466.1734 298.3946 -189873.0831 -155370.9330 298.9766 -10.2737 21.5358 562469.3629 -2.3284 -2.3478 LDB: ============= START OF LOAD BALANCING ============== 25839.3 LDB: ============== END OF LOAD BALANCING =============== 25839.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25839.3 LDB: ============= START OF LOAD BALANCING ============== 25839.6 LDB: Largest compute 5841 load 0.021169 is 17.7% of average load 0.119281 LDB: Average compute 0.001344 is 1.1% of average load 0.119281 LDB: TIME 25839.6 LOAD: AVG 0.119281 MAX 0.163647 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 213.223 MB LDB: TIME 25839.6 LOAD: AVG 0.119281 MAX 0.163647 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.223 MB LDB: TIME 25839.6 LOAD: AVG 0.119281 MAX 0.163647 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 213.223 MB LDB: ============== END OF LOAD BALANCING =============== 25839.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25839.6 PRESSURE: 9929000 -98.7674 72.9566 9.53063 72.9563 -211.271 -90.8884 9.53 -90.8885 121.06 GPRESSURE: 9929000 -76.7955 30.3095 34.2241 18.8492 -134.816 -131.203 -34.509 -57.9799 118.088 PRESSAVG: 9929000 -8.26746 1.65419 9.47124 1.65417 16.8649 -8.14427 9.47126 -8.14432 -18.7417 GPRESSAVG: 9929000 -8.09122 1.94483 8.9469 1.48881 16.5533 -8.51221 9.7982 -7.78098 -18.8159 TIMING: 9929000 CPU: 25837.9, 0.00257236/step Wall: 25837.9, 0.00257236/step, 0.0507326 hours remaining, 211.296875 MB of memory in use. ENERGY: 9929000 618.7073 1795.6228 1716.1509 104.9683 -212509.2354 18317.2981 0.0000 0.0000 34310.0820 -155646.4061 297.5548 -189956.4881 -155547.7315 298.3706 -62.9929 -31.1743 562269.4227 -3.3814 -3.4513 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9930000 WRITING COORDINATES TO RESTART FILE AT STEP 9930000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9930000 -248.28 -60.5765 107.73 -60.5753 -413.105 -4.96017 107.73 -4.96114 -177.052 GPRESSURE: 9930000 -189.085 -82.2311 168.384 -19.8611 -368.093 -88.7006 112.695 33.6953 -191.472 PRESSAVG: 9930000 3.65216 -1.91843 22.7391 -1.91847 4.11057 5.01025 22.7391 5.0103 -18.0528 GPRESSAVG: 9930000 3.56916 -2.1469 23.0494 -2.19987 3.83652 5.48696 23.0351 4.90997 -17.962 TIMING: 9930000 CPU: 25840.4, 0.00258273/step Wall: 25840.4, 0.00258273/step, 0.0502198 hours remaining, 211.496094 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: 9930000 649.7355 1777.2738 1722.3793 91.8012 -212448.7321 18025.2950 0.0000 0.0000 34285.2285 -155897.0188 297.3393 -190182.2472 -155799.0603 298.3754 -279.4788 -249.5499 561547.2158 -3.4300 -3.5188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9930000 WRITING VELOCITIES TO RESTART FILE AT STEP 9930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9931000 -256.419 133.611 -42.0448 133.611 -194.793 75.8146 -42.0452 75.8135 -325.357 GPRESSURE: 9931000 -166.976 82.0263 -36.5855 110.776 -220.361 89.4378 -75.8697 36.3165 -299.6 PRESSAVG: 9931000 4.0409 -5.84932 -1.4432 -5.8493 0.294115 3.72722 -1.4432 3.72721 0.154138 GPRESSAVG: 9931000 3.78604 -6.11104 -1.12268 -5.50172 0.138228 3.40122 -1.32948 4.15421 0.250244 TIMING: 9931000 CPU: 25843, 0.00256918/step Wall: 25843, 0.00256918/step, 0.0492425 hours remaining, 211.496094 MB of memory in use. ENERGY: 9931000 599.6648 1820.1466 1713.4559 102.4476 -212097.5555 17800.0252 0.0000 0.0000 34447.6509 -155614.1647 298.7479 -190061.8156 -155515.9164 298.5851 -258.8564 -228.9787 562705.7784 1.4964 1.3915 PRESSURE: 9932000 106.688 64.3178 -174.53 64.3174 404.096 -102.423 -174.531 -102.423 80.2984 GPRESSURE: 9932000 96.098 140.99 -285.033 39.5873 435.261 -3.07075 -120.472 -93.4979 151.264 PRESSAVG: 9932000 8.70923 11.4167 0.593167 11.4167 23.1623 -18.8026 0.593185 -18.8025 -17.3935 GPRESSAVG: 9932000 8.75934 12.1864 0.279913 11.0266 23.3998 -18.8304 0.767054 -19.0468 -17.6743 TIMING: 9932000 CPU: 25845.6, 0.00256529/step Wall: 25845.6, 0.00256529/step, 0.0484555 hours remaining, 211.496094 MB of memory in use. ENERGY: 9932000 617.3058 1817.6047 1717.8902 91.6745 -213078.4570 18654.4340 0.0000 0.0000 34728.0170 -155451.5306 301.1794 -190179.5476 -155357.2022 298.6868 197.0276 227.5409 560606.3466 4.8260 4.8283 LDB: ============= START OF LOAD BALANCING ============== 25849.6 LDB: ============== END OF LOAD BALANCING =============== 25849.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25849.6 LDB: ============= START OF LOAD BALANCING ============== 25849.9 LDB: Largest compute 5841 load 0.022268 is 18.7% of average load 0.119217 LDB: Average compute 0.001341 is 1.1% of average load 0.119217 LDB: TIME 25849.9 LOAD: AVG 0.119217 MAX 0.164733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.066 MB LDB: TIME 25849.9 LOAD: AVG 0.119217 MAX 0.164733 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 25849.9 LOAD: AVG 0.119217 MAX 0.164733 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25849.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25849.9 PRESSURE: 9933000 -199.841 102.356 98.1314 102.356 -166.967 86.4065 98.1314 86.4062 -236.992 GPRESSURE: 9933000 -100.46 94.9237 7.5145 31.7524 -198.984 72.2682 132.229 78.8632 -207.134 PRESSAVG: 9933000 2.51137 -8.46407 -12.4199 -8.46407 10.4788 3.35315 -12.4198 3.35312 -4.1223 GPRESSAVG: 9933000 2.64138 -8.97964 -12.3397 -8.42971 10.4596 3.41012 -12.4625 2.7501 -4.00913 TIMING: 9933000 CPU: 25848.2, 0.00257409/step Wall: 25848.2, 0.00257409/step, 0.0479067 hours remaining, 211.156250 MB of memory in use. ENERGY: 9933000 618.1781 1828.4795 1739.9931 94.2465 -212430.8935 18015.3504 0.0000 0.0000 34600.3182 -155534.3277 300.0719 -190134.6459 -155440.9464 299.2855 -201.2667 -168.8595 562570.1421 2.9560 3.0306 PRESSURE: 9934000 -128.818 138.999 121.057 138.999 -45.5669 99.349 121.059 99.3487 173.835 GPRESSURE: 9934000 -66.6365 135.419 219.734 111.267 -5.49774 121.189 99.1515 89.8399 179.38 PRESSAVG: 9934000 -21.1558 21.7407 32.3815 21.7407 20.8007 2.54673 32.3815 2.54677 14.0793 GPRESSAVG: 9934000 -21.3284 21.9033 32.3458 21.7716 20.933 2.73751 32.0835 2.48826 14.0725 TIMING: 9934000 CPU: 25850.7, 0.0025609/step Wall: 25850.7, 0.0025609/step, 0.0469498 hours remaining, 211.355469 MB of memory in use. ENERGY: 9934000 585.3960 1749.4494 1727.0237 105.6258 -212016.1404 18260.3676 0.0000 0.0000 34482.0622 -155106.2157 299.0463 -189588.2779 -155013.9260 299.4870 -0.1834 35.7486 562086.1924 4.5748 4.5590 WRITING COORDINATES TO DCD FILE MD.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: 9935000 -94.1865 -108.247 -136.427 -108.245 94.0033 44.3567 -136.427 44.3549 -157.291 GPRESSURE: 9935000 -80.4738 -146.662 -176.478 -91.6395 159.755 -6.32861 -105.911 79.844 -147.942 PRESSAVG: 9935000 -39.7778 45.0271 28.5418 45.0271 44.3998 27.8144 28.5418 27.8144 -13.5098 GPRESSAVG: 9935000 -39.5831 45.2767 28.4571 45.1169 44.3844 27.0807 28.5675 28.0337 -13.7087 TIMING: 9935000 CPU: 25853.6, 0.00285795/step Wall: 25853.6, 0.00285795/step, 0.051602 hours remaining, 211.355469 MB of memory in use. ENERGY: 9935000 606.7475 1796.7257 1757.2028 105.4703 -211873.1048 18110.6249 0.0000 0.0000 34361.1626 -155135.1710 297.9978 -189496.3336 -155047.1083 299.8373 -52.4912 -22.8867 562416.5355 -2.9626 -2.9691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9935000 PRESSURE: 9936000 58.5505 43.6453 125.122 43.6453 -141.79 144.312 125.121 144.312 29.2825 GPRESSURE: 9936000 69.3428 16.7158 110.004 51.5439 -95.9384 243.19 137.864 25.1459 86.602 PRESSAVG: 9936000 -32.1865 9.86912 -27.3247 9.8691 30.1965 -12.5062 -27.3247 -12.5062 11.2493 GPRESSAVG: 9936000 -32.0897 9.89822 -27.5013 9.72493 30.2759 -12.2438 -27.4175 -12.6558 11.2605 TIMING: 9936000 CPU: 25856.1, 0.00257021/step Wall: 25856.1, 0.00257021/step, 0.0456926 hours remaining, 211.355469 MB of memory in use. ENERGY: 9936000 586.3377 1815.2946 1701.3416 98.2576 -211998.4262 18285.3393 0.0000 0.0000 34332.4322 -155179.4231 297.7487 -189511.8554 -155087.4013 299.4107 -17.9858 20.0021 563371.2366 3.0865 3.1489 LDB: ============= START OF LOAD BALANCING ============== 25860.2 LDB: ============== END OF LOAD BALANCING =============== 25860.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25860.2 LDB: ============= START OF LOAD BALANCING ============== 25860.4 LDB: Largest compute 5841 load 0.020259 is 17.0% of average load 0.119188 LDB: Average compute 0.001348 is 1.1% of average load 0.119188 LDB: TIME 25860.4 LOAD: AVG 0.119188 MAX 0.165797 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 25860.4 LOAD: AVG 0.119188 MAX 0.165797 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: TIME 25860.4 LOAD: AVG 0.119188 MAX 0.165797 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25860.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25860.5 PRESSURE: 9937000 155.564 36.942 2.46723 36.9421 30.5365 47.0249 2.46614 47.0226 -259.693 GPRESSURE: 9937000 189.07 29.702 -4.8572 68.3889 28.0027 34.7819 64.5332 31.2915 -196.513 PRESSAVG: 9937000 -17.3218 30.2971 -29.6349 30.2971 -38.8884 -6.89633 -29.6349 -6.89632 36.0852 GPRESSAVG: 9937000 -17.2714 30.0373 -29.4773 30.7331 -38.901 -7.16287 -29.3872 -6.76527 36.1753 TIMING: 9937000 CPU: 25858.7, 0.00257826/step Wall: 25858.7, 0.00257826/step, 0.0451195 hours remaining, 212.835938 MB of memory in use. ENERGY: 9937000 599.4024 1749.2937 1729.6780 103.2429 -212717.2903 18098.5888 0.0000 0.0000 34547.9771 -155889.1075 299.6180 -190437.0846 -155789.3438 298.9147 -24.5308 6.8532 560341.3105 -6.7083 -6.6657 PRESSURE: 9938000 -85.3486 34.8736 -59.798 34.873 74.1436 16.4533 -59.799 16.4536 -175.041 GPRESSURE: 9938000 -47.7246 112.953 -55.1054 -18.6085 57.458 17.5903 -18.2639 30.6594 -92.6851 PRESSAVG: 9938000 17.2002 8.54172 5.56339 8.54171 10.701 -33.8085 5.56336 -33.8085 -7.4795 GPRESSAVG: 9938000 17.0102 8.41171 5.90058 8.72782 10.9237 -33.3434 4.86985 -33.4483 -7.56022 TIMING: 9938000 CPU: 25861.3, 0.00255414/step Wall: 25861.3, 0.00255414/step, 0.0439879 hours remaining, 213.035156 MB of memory in use. ENERGY: 9938000 611.8216 1822.6012 1745.6571 103.1950 -212886.0681 18333.1313 0.0000 0.0000 34575.0737 -155694.5882 299.8530 -190269.6618 -155603.6263 298.6617 -62.0820 -27.6506 561021.5583 6.8073 6.7912 PRESSURE: 9939000 -39.8466 -61.4447 77.192 -61.4442 -117.787 -30.2713 77.1924 -30.2705 -97.6593 GPRESSURE: 9939000 -50.6033 -6.61353 106.633 -63.1589 -76.1769 -17.1839 31.2347 -77.3694 -29.2878 PRESSAVG: 9939000 2.81296 -1.07817 20.5828 -1.07817 -3.63107 2.5821 20.5828 2.58211 13.4601 GPRESSAVG: 9939000 3.14443 -0.676461 21.0544 -1.18057 -3.58529 2.58499 20.5565 1.99677 13.5108 TIMING: 9939000 CPU: 25863.8, 0.00256113/step Wall: 25863.8, 0.00256113/step, 0.0433969 hours remaining, 213.035156 MB of memory in use. ENERGY: 9939000 622.4847 1765.4145 1727.7790 105.0215 -212563.6385 18332.0273 0.0000 0.0000 34598.0631 -155412.8485 300.0523 -190010.9116 -155323.7828 298.5593 -85.0975 -52.0226 562477.8764 4.2140 4.3566 WRITING COORDINATES TO DCD FILE MD.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 PRESSURE: 9940000 146.181 -73.4177 -107.076 -73.4176 -176.157 14.724 -107.076 14.7249 2.13235 GPRESSURE: 9940000 161.614 -69.9928 -189.025 -131.852 -114.577 -102.21 -64.0199 21.5019 21.4492 PRESSAVG: 9940000 19.3707 -7.279 60.6057 -7.27902 21.4036 22.5881 60.6057 22.588 -46.5927 GPRESSAVG: 9940000 19.4806 -7.42563 59.7504 -7.71556 21.2163 21.8842 61.0634 22.6366 -46.7296 TIMING: 9940000 CPU: 25866.5, 0.00267384/step Wall: 25866.5, 0.00267384/step, 0.044564 hours remaining, 213.160156 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: 9940000 627.3265 1793.4395 1721.5024 89.4537 -212876.2609 18283.2012 0.0000 0.0000 34478.1106 -155883.2270 299.0121 -190361.3377 -155795.9941 298.4943 -9.2813 22.8289 560341.4910 -1.9395 -2.0109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9940000 LDB: ============= START OF LOAD BALANCING ============== 25870.5 LDB: ============== END OF LOAD BALANCING =============== 25870.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25870.6 LDB: ============= START OF LOAD BALANCING ============== 25870.8 LDB: Largest compute 5841 load 0.022318 is 18.7% of average load 0.119243 LDB: Average compute 0.001350 is 1.1% of average load 0.119243 LDB: TIME 25870.8 LOAD: AVG 0.119243 MAX 0.163772 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.125 MB LDB: TIME 25870.8 LOAD: AVG 0.119243 MAX 0.163772 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: TIME 25870.8 LOAD: AVG 0.119243 MAX 0.163772 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.324 MB LDB: ============== END OF LOAD BALANCING =============== 25870.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25870.8 PRESSURE: 9941000 -321.14 27.346 -280.099 27.3456 -402.93 -122.505 -280.099 -122.503 -236.574 GPRESSURE: 9941000 -292.087 33.0526 -149.014 -14.3234 -325.929 -132.929 -305.395 -112.469 -249.888 PRESSAVG: 9941000 -1.43464 -7.11112 -16.1029 -7.11113 -6.71029 -0.472183 -16.1029 -0.472183 -4.42778 GPRESSAVG: 9941000 -1.72142 -7.33452 -15.8722 -6.4282 -6.49747 -0.347875 -15.9072 -0.202119 -4.52025 TIMING: 9941000 CPU: 25869.1, 0.00257373/step Wall: 25869.1, 0.00257373/step, 0.0421806 hours remaining, 210.070312 MB of memory in use. ENERGY: 9941000 593.5615 1827.4898 1720.5852 110.6382 -212377.1136 17967.0660 0.0000 0.0000 34312.1564 -155845.6165 297.5728 -190157.7729 -155747.1872 298.3821 -320.2147 -289.3013 563615.2847 -4.1909 -4.2464 PRESSURE: 9942000 38.4997 17.5962 -19.2596 17.5963 -40.0612 -55.9365 -19.2592 -55.9373 121.748 GPRESSURE: 9942000 123.887 28.5452 -70.9663 -77.2863 -38.2648 -49.8178 -15.1447 -102.093 129.621 PRESSAVG: 9942000 -23.7477 -6.35134 -28.7025 -6.35131 21.2418 6.95071 -28.7024 6.95063 7.168 GPRESSAVG: 9942000 -23.18 -6.06875 -28.7663 -6.82006 21.0228 7.02621 -28.7776 7.2064 6.92175 TIMING: 9942000 CPU: 25871.6, 0.00256152/step Wall: 25871.6, 0.00256152/step, 0.041269 hours remaining, 210.269531 MB of memory in use. ENERGY: 9942000 570.0911 1792.9422 1751.5409 106.4732 -213029.2824 18476.5480 0.0000 0.0000 34340.0826 -155991.6045 297.8150 -190331.6871 -155897.9781 297.5123 40.0622 71.7477 562015.9161 1.5540 1.5882 PRESSURE: 9943000 100.774 -29.1248 72.6347 -29.1245 235.481 33.4894 72.6352 33.4908 29.0316 GPRESSURE: 9943000 99.1899 16.8011 159.784 -14.6346 279.422 82.8272 22.8915 -41.2497 93.6212 PRESSAVG: 9943000 -36.5445 -7.48439 -13.0521 -7.48433 52.8744 -41.1127 -13.0521 -41.1127 -19.8407 GPRESSAVG: 9943000 -36.7594 -7.4675 -12.974 -7.11211 53.1419 -40.5861 -13.5159 -41.3232 -19.82 TIMING: 9943000 CPU: 25874.2, 0.00255626/step Wall: 25874.2, 0.00255626/step, 0.0404741 hours remaining, 210.269531 MB of memory in use. ENERGY: 9943000 605.0136 1794.5678 1728.9186 112.0786 -213011.1970 18500.8755 0.0000 0.0000 34368.1313 -155901.6115 298.0583 -190269.7428 -155809.0850 297.4155 121.7622 157.4111 559336.2064 -1.1703 -1.1458 PRESSURE: 9944000 138.946 76.9824 -59.4186 76.9824 -356.245 119.498 -59.4189 119.497 -70.3723 GPRESSURE: 9944000 123.624 -5.73178 -80.5306 98.5143 -263.68 82.2868 29.2367 54.6147 -45.6678 PRESSAVG: 9944000 -23.6336 20.4457 -36.1573 20.4457 -8.21879 -11.8031 -36.1573 -11.8032 28.2964 GPRESSAVG: 9944000 -23.9597 20.5482 -36.2011 19.61 -8.13793 -12.0781 -35.8994 -12.6818 28.3114 TIMING: 9944000 CPU: 25876.8, 0.00256342/step Wall: 25876.8, 0.00256342/step, 0.0398754 hours remaining, 210.269531 MB of memory in use. ENERGY: 9944000 596.6995 1751.9777 1734.1894 99.7218 -212817.5679 18231.5570 0.0000 0.0000 34427.5425 -155975.8800 298.5735 -190403.4225 -155891.4815 298.0285 -95.8907 -61.9080 561587.6598 -1.1853 -1.2621 LDB: ============= START OF LOAD BALANCING ============== 25880.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25880.8 LDB: =============== DONE WITH MIGRATION ================ 25880.8 LDB: ============= START OF LOAD BALANCING ============== 25881.1 LDB: Largest compute 5841 load 0.020551 is 17.2% of average load 0.119226 LDB: Average compute 0.001345 is 1.1% of average load 0.119226 LDB: TIME 25881.1 LOAD: AVG 0.119226 MAX 0.1646 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.121 MB LDB: TIME 25881.1 LOAD: AVG 0.119226 MAX 0.1646 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: TIME 25881.1 LOAD: AVG 0.119226 MAX 0.1646 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25881.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25881.1 PRESSURE: 9945000 20.5362 -102.994 -55.6247 -102.995 54.2139 -29.0055 -55.6256 -29.0057 -91.2544 GPRESSURE: 9945000 95.198 -54.2689 87.4219 -97.2817 89.2148 -150.552 -133.125 43.8995 -100.209 PRESSAVG: 9945000 26.1038 4.60813 0.448768 4.60811 -5.36251 23.2968 0.448813 23.2968 -36.4095 GPRESSAVG: 9945000 26.1201 4.6481 0.508078 4.68702 -5.35337 23.2361 0.69093 24.067 -36.4507 TIMING: 9945000 CPU: 25879.3, 0.00258079/step Wall: 25879.3, 0.00258079/step, 0.0394287 hours remaining, 210.839844 MB of memory in use. ENERGY: 9945000 598.9384 1767.3293 1740.6474 100.9702 -212739.8734 18470.5646 0.0000 0.0000 34240.0409 -155821.3825 296.9474 -190061.4234 -155723.3808 297.6414 -5.5014 28.0679 561555.3518 -5.2227 -5.2280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9945000 WRITING COORDINATES TO DCD FILE MD.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 -113.159 169.286 26.179 169.286 -69.4887 26.6548 26.179 26.6534 -12.6265 GPRESSURE: 9946000 -89.1871 123.007 -36.2154 229.762 -56.1145 0.655494 -33.4316 27.6214 40.6237 PRESSAVG: 9946000 -10.3114 -29.0519 -8.17341 -29.0518 36.7837 -15.9501 -8.1734 -15.9501 -20.6062 GPRESSAVG: 9946000 -10.2154 -29.2146 -8.39753 -28.8487 36.9163 -16.3281 -8.38603 -15.9805 -20.5898 TIMING: 9946000 CPU: 25881.9, 0.00259869/step Wall: 25881.9, 0.00259869/step, 0.0389803 hours remaining, 210.839844 MB of memory in use. ENERGY: 9946000 623.9184 1763.3921 1717.1198 112.8863 -212655.4688 18368.5889 0.0000 0.0000 34397.0432 -155672.5200 298.3090 -190069.5632 -155588.0478 298.1302 -65.0913 -34.8927 561435.7705 1.9554 2.0370 PRESSURE: 9947000 -306.672 126.381 -291.454 126.381 -64.4796 -68.1839 -291.453 -68.185 -130.559 GPRESSURE: 9947000 -188.681 152.094 -315.577 169.449 -85.3361 -102.441 -242.794 -107.043 -127.178 PRESSAVG: 9947000 13.0808 -10.3662 -0.248682 -10.3662 -28.8445 -12.6954 -0.248689 -12.6954 11.8655 GPRESSAVG: 9947000 13.2392 -10.3497 -0.158624 -10.5868 -29.2443 -12.2641 0.179033 -12.5655 12.1659 TIMING: 9947000 CPU: 25884.5, 0.0025669/step Wall: 25884.5, 0.0025669/step, 0.0377905 hours remaining, 210.839844 MB of memory in use. ENERGY: 9947000 618.3572 1746.1816 1722.0543 94.5152 -212484.9591 18327.6421 0.0000 0.0000 34507.9004 -155468.3083 299.2704 -189976.2087 -155378.5092 298.3525 -167.2370 -133.7314 563661.1157 -1.2994 -1.2797 PRESSURE: 9948000 -90.3646 -38.4165 -20.7482 -38.4163 -249.301 32.1974 -20.7483 32.1977 -104.535 GPRESSURE: 9948000 -64.9219 16.3141 -50.5994 37.0931 -202.144 121.618 -4.73129 -22.7161 -80.4408 PRESSAVG: 9948000 -46.3951 42.8979 -6.73256 42.8979 -3.08048 -27.2204 -6.73256 -27.2204 37.5176 GPRESSAVG: 9948000 -46.2555 42.7242 -6.54628 43.2165 -2.71854 -27.041 -7.35548 -27.27 37.1535 TIMING: 9948000 CPU: 25887.1, 0.00256081/step Wall: 25887.1, 0.00256081/step, 0.0369895 hours remaining, 210.839844 MB of memory in use. ENERGY: 9948000 616.4626 1720.3673 1760.9425 96.4723 -212257.8646 18228.9536 0.0000 0.0000 34556.9242 -155277.7422 299.6956 -189834.6664 -155181.4049 299.2755 -148.0669 -115.8354 563328.5033 -3.9860 -3.9402 LDB: ============= START OF LOAD BALANCING ============== 25891.1 LDB: ============== END OF LOAD BALANCING =============== 25891.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25891.1 LDB: ============= START OF LOAD BALANCING ============== 25891.4 LDB: Largest compute 5841 load 0.021011 is 17.6% of average load 0.119276 LDB: Average compute 0.001345 is 1.1% of average load 0.119276 LDB: TIME 25891.4 LOAD: AVG 0.119276 MAX 0.164779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.379 MB LDB: TIME 25891.4 LOAD: AVG 0.119276 MAX 0.164779 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 25891.4 LOAD: AVG 0.119276 MAX 0.164779 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25891.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25891.4 PRESSURE: 9949000 51.3209 27.0359 -54.9954 27.0363 -2.80376 -101.14 -54.9946 -101.14 -38.0365 GPRESSURE: 9949000 99.5198 -61.2841 -10.9062 63.4232 30.9613 23.8749 -126.88 -129.058 -23.8788 PRESSAVG: 9949000 20.7341 1.12276 5.19726 1.12275 -36.5529 -25.0862 5.19726 -25.0862 9.35655 GPRESSAVG: 9949000 20.5734 0.659282 5.37037 1.06578 -36.3972 -25.0361 5.14853 -25.2705 9.70317 TIMING: 9949000 CPU: 25889.7, 0.00257757/step Wall: 25889.7, 0.00257757/step, 0.0365156 hours remaining, 212.125000 MB of memory in use. ENERGY: 9949000 615.7815 1779.1463 1705.8518 103.2788 -212656.9030 18407.1600 0.0000 0.0000 34461.0740 -155584.6107 298.8643 -190045.6847 -155498.1459 298.7677 3.4935 35.5341 560197.3744 -2.1541 -2.0402 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9950000 WRITING COORDINATES TO RESTART FILE AT STEP 9950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9950000 208.472 174.154 31.7768 174.155 -16.7223 -125.461 31.7766 -125.46 208.311 GPRESSURE: 9950000 268.71 156.88 17.2615 151.556 71.0163 -188.403 -76.404 -106.621 167.32 PRESSAVG: 9950000 27.2526 22.7275 -6.4037 22.7275 -22.0036 -12.0926 -6.4037 -12.0926 2.632 GPRESSAVG: 9950000 27.3949 23.1037 -6.67201 22.8567 -21.9996 -11.9616 -6.45126 -12.0774 2.72684 TIMING: 9950000 CPU: 25892.2, 0.00257949/step Wall: 25892.2, 0.00257949/step, 0.0358262 hours remaining, 212.328125 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: 9950000 582.6712 1840.3387 1698.2777 78.9225 -212776.4623 18442.9716 0.0000 0.0000 34551.7430 -155581.5375 299.6506 -190133.2805 -155489.9734 298.4836 133.3537 169.0152 561878.5650 2.6270 2.7074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9950000 PRESSURE: 9951000 87.9742 51.6885 118.719 51.6882 -108.063 40.8062 118.718 40.8072 50.0313 GPRESSURE: 9951000 155.051 51.7212 170.877 32.0767 -74.1028 33.5612 42.2548 17.2141 36.2748 PRESSAVG: 9951000 25.9736 30.9127 -19.1404 30.9126 -31.5449 -21.7791 -19.1404 -21.7791 -12.0879 GPRESSAVG: 9951000 26.2003 30.7693 -19.2234 30.4694 -31.3754 -21.7309 -18.3802 -21.7994 -12.2949 TIMING: 9951000 CPU: 25894.8, 0.00255797/step Wall: 25894.8, 0.00255797/step, 0.0348168 hours remaining, 212.328125 MB of memory in use. ENERGY: 9951000 587.5804 1795.1803 1719.2067 89.9435 -212603.5522 18391.0168 0.0000 0.0000 34393.4123 -155627.2123 298.2775 -190020.6246 -155533.6323 298.5639 9.9809 39.0744 562524.6757 -5.8864 -5.8233 PRESSURE: 9952000 -21.2138 39.2674 24.0583 39.2678 35.5732 51.6954 24.0575 51.6946 10.8383 GPRESSURE: 9952000 30.1083 69.87 -43.7163 15.6367 35.5748 68.657 26.0853 -18.7902 54.1771 PRESSAVG: 9952000 31.4872 19.4801 3.84976 19.4801 -10.0732 2.02748 3.84978 2.02746 -25.2863 GPRESSAVG: 9952000 31.3704 19.467 4.39229 19.8829 -10.2795 1.69658 3.33466 2.11941 -24.9667 TIMING: 9952000 CPU: 25897.4, 0.00256611/step Wall: 25897.4, 0.00256611/step, 0.0342148 hours remaining, 212.328125 MB of memory in use. ENERGY: 9952000 603.4660 1812.3397 1757.0165 107.0311 -212292.3847 18244.4649 0.0000 0.0000 34520.6287 -155247.4379 299.3808 -189768.0666 -155152.4634 298.9087 8.3992 39.9534 561814.0263 -1.2908 -1.2919 LDB: ============= START OF LOAD BALANCING ============== 25901.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25901.4 LDB: =============== DONE WITH MIGRATION ================ 25901.4 LDB: ============= START OF LOAD BALANCING ============== 25901.6 LDB: Largest compute 5842 load 0.021306 is 17.9% of average load 0.119225 LDB: Average compute 0.001339 is 1.1% of average load 0.119225 LDB: TIME 25901.6 LOAD: AVG 0.119225 MAX 0.165331 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.93 MB LDB: TIME 25901.6 LOAD: AVG 0.119225 MAX 0.165331 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.004 MB LDB: TIME 25901.6 LOAD: AVG 0.119225 MAX 0.165331 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.004 MB LDB: ============== END OF LOAD BALANCING =============== 25901.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25901.7 PRESSURE: 9953000 -76.5953 77.9203 -59.6364 77.9203 -303.244 31.609 -59.636 31.609 -167.495 GPRESSURE: 9953000 -103.571 41.8671 6.77704 113.074 -231.349 109.65 -100.313 52.0153 -116.526 PRESSAVG: 9953000 12.4166 -6.66325 1.27794 -6.66323 -7.55503 0.00185215 1.27793 0.00179965 -8.40646 GPRESSAVG: 9953000 12.163 -6.47151 1.12987 -7.02304 -7.44291 -0.0432656 1.4688 0.157162 -8.33827 TIMING: 9953000 CPU: 25899.9, 0.00256577/step Wall: 25899.9, 0.00256577/step, 0.0334976 hours remaining, 212.640625 MB of memory in use. ENERGY: 9953000 625.8768 1828.5377 1703.0395 90.6660 -211909.3253 18077.5472 0.0000 0.0000 34516.7986 -155066.8595 299.3476 -189583.6581 -154970.0296 299.9562 -182.4450 -150.4823 562914.5477 -1.1816 -1.2061 PRESSURE: 9954000 152.581 -13.3323 -133.663 -13.332 115.646 -10.3066 -133.663 -10.305 245.334 GPRESSURE: 9954000 213.186 30.471 -193.158 -54.8526 106.919 21.6337 -89.0095 0.131299 288.713 PRESSAVG: 9954000 11.827 -16.4035 -16.5982 -16.4035 -11.7465 -23.6926 -16.5982 -23.6926 11.4025 GPRESSAVG: 9954000 11.9184 -16.3867 -16.7888 -16.3627 -11.6216 -23.3001 -16.6222 -24.3191 10.9833 TIMING: 9954000 CPU: 25902.5, 0.00256101/step Wall: 25902.5, 0.00256101/step, 0.032724 hours remaining, 212.640625 MB of memory in use. ENERGY: 9954000 588.9917 1830.3423 1725.5207 96.3852 -212766.5888 18482.0598 0.0000 0.0000 34485.8416 -155557.4475 299.0791 -190043.2891 -155464.3193 299.4428 171.1872 202.9395 560779.9113 3.8277 3.7600 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9955000 WRITING COORDINATES TO RESTART FILE AT STEP 9955000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9955000 -210.451 150.001 165.412 150.001 -48.7829 57.5206 165.413 57.5191 -197.346 GPRESSURE: 9955000 -225.295 227.499 123.389 131.427 -36.0336 153.301 128.666 -4.75209 -102.847 PRESSAVG: 9955000 -19.2718 -1.74244 3.1121 -1.74244 -23.9011 9.12985 3.1121 9.12985 32.8536 GPRESSAVG: 9955000 -19.2048 -1.66264 2.96896 -1.89645 -24.1229 8.90854 3.10249 9.43505 32.8034 TIMING: 9955000 CPU: 25905.1, 0.0026005/step Wall: 25905.1, 0.0026005/step, 0.0325063 hours remaining, 212.765625 MB of memory in use. ENERGY: 9955000 629.6196 1727.7238 1737.8715 96.9210 -211822.3844 18127.0000 0.0000 0.0000 34490.6314 -155012.6171 299.1206 -189503.2485 -154917.5096 299.8127 -152.1932 -121.3918 563619.1515 -3.4398 -3.5081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9955000 WRITING VELOCITIES TO RESTART FILE AT STEP 9955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9956000 164.954 4.39782 39.6453 4.39846 24.9966 32.5571 39.6449 32.5569 101.548 GPRESSURE: 9956000 215.829 16.0449 54.8996 22.3699 44.406 -14.7008 29.506 95.7723 137.247 PRESSAVG: 9956000 1.44914 1.26881 -6.95466 1.2688 -0.978647 -1.72426 -6.95466 -1.72431 -5.16456 GPRESSAVG: 9956000 1.54311 1.14957 -6.98147 0.930419 -0.958134 -1.61097 -7.20641 -1.58189 -5.12812 TIMING: 9956000 CPU: 25907.7, 0.00257461/step Wall: 25907.7, 0.00257461/step, 0.0314675 hours remaining, 212.765625 MB of memory in use. ENERGY: 9956000 593.8922 1786.2168 1716.1114 101.5773 -212502.7808 18375.2312 0.0000 0.0000 34633.7532 -155295.9986 300.3619 -189929.7518 -155208.1421 299.8836 97.1662 132.4941 562223.4972 -1.5647 -1.5144 LDB: ============= START OF LOAD BALANCING ============== 25911.7 LDB: ============== END OF LOAD BALANCING =============== 25911.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25911.7 LDB: ============= START OF LOAD BALANCING ============== 25911.9 LDB: Largest compute 5841 load 0.023537 is 19.7% of average load 0.119246 LDB: Average compute 0.001341 is 1.1% of average load 0.119246 LDB: TIME 25912 LOAD: AVG 0.119246 MAX 0.165787 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.188 MB LDB: TIME 25912 LOAD: AVG 0.119246 MAX 0.165787 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.188 MB LDB: TIME 25912 LOAD: AVG 0.119246 MAX 0.165787 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25912 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25912 PRESSURE: 9957000 -193.759 22.4644 -54.135 22.4648 -217.537 26.0686 -54.1359 26.0702 -219.004 GPRESSURE: 9957000 -149.741 -24.3293 -45.8284 -8.46459 -190.243 66.702 -70.3594 -1.04886 -188.376 PRESSAVG: 9957000 -8.57699 1.58574 -21.8449 1.5858 -10.621 -30.3776 -21.8449 -30.3776 19.2138 GPRESSAVG: 9957000 -8.47675 1.47237 -22.2178 1.77216 -10.6677 -30.7208 -21.516 -30.3332 19.1739 TIMING: 9957000 CPU: 25910.2, 0.0025735/step Wall: 25910.2, 0.0025735/step, 0.030739 hours remaining, 211.808594 MB of memory in use. ENERGY: 9957000 615.5505 1812.7331 1759.0958 84.3146 -211518.8925 17734.9276 0.0000 0.0000 34422.0882 -155090.1826 298.5262 -189512.2708 -154996.0573 299.8834 -210.0998 -176.1200 562459.5866 0.0053 0.0098 PRESSURE: 9958000 -191.197 179.235 -18.7091 179.235 -168.363 -155.359 -18.7085 -155.358 -244.966 GPRESSURE: 9958000 -190.611 178.9 -57.1494 194.587 -99.5975 -127.88 67.009 -134.358 -214.084 PRESSAVG: 9958000 32.8196 7.50342 -18.0643 7.5034 -15.3483 -9.62793 -18.0643 -9.62795 -7.49068 GPRESSAVG: 9958000 32.5037 6.88313 -17.6172 7.78208 -15.0532 -9.5885 -18.1297 -9.38041 -7.54103 TIMING: 9958000 CPU: 25912.8, 0.00256667/step Wall: 25912.8, 0.00256667/step, 0.0299444 hours remaining, 211.808594 MB of memory in use. ENERGY: 9958000 615.8970 1851.1321 1737.2979 103.6092 -212080.6936 17905.1149 0.0000 0.0000 34546.3156 -155321.3269 299.6036 -189867.6425 -155222.0089 299.9443 -201.5085 -168.0978 561360.1425 3.3269 3.3032 PRESSURE: 9959000 49.763 -34.2842 11.4641 -34.2836 281.869 99.3157 11.463 99.3155 47.8773 GPRESSURE: 9959000 67.8119 -37.3238 -32.5385 -9.73742 305.364 157.829 -26.7177 41.5775 111.724 PRESSAVG: 9959000 -0.0314981 4.45203 -14.4725 4.45206 23.0157 -17.185 -14.4725 -17.185 -22.945 GPRESSAVG: 9959000 -0.0571724 4.81241 -14.4108 4.10874 22.8559 -16.7101 -14.9207 -17.8937 -23.0134 TIMING: 9959000 CPU: 25915.4, 0.00256532/step Wall: 25915.4, 0.00256532/step, 0.0292161 hours remaining, 211.808594 MB of memory in use. ENERGY: 9959000 580.6950 1784.4709 1759.9196 101.6323 -212162.3436 18370.9890 0.0000 0.0000 34656.2453 -154908.3916 300.5569 -189564.6369 -154816.9813 299.8836 126.5030 161.6331 561312.8412 0.0131 -0.0716 PRESSURE: 9960000 11.8168 109.191 94.1684 109.19 -118.734 -136.429 94.1689 -136.428 70.3302 GPRESSURE: 9960000 104.296 100.064 36.2812 136.042 -103.908 -206.685 173.406 -91.1262 66.8492 PRESSAVG: 9960000 32.7492 -4.28771 5.98824 -4.28769 -14.7221 -2.21218 5.98828 -2.21221 -6.03765 GPRESSAVG: 9960000 33.1657 -4.24041 5.7857 -4.31932 -14.6932 -2.82222 6.44283 -1.55734 -6.39349 TIMING: 9960000 CPU: 25917.9, 0.00256944/step Wall: 25917.9, 0.00256944/step, 0.0285493 hours remaining, 211.808594 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: 9960000 598.8769 1751.6429 1706.8948 117.2866 -212273.7493 18161.5065 0.0000 0.0000 34819.3685 -155118.1731 301.9716 -189937.5416 -155020.6105 300.2769 -12.1958 22.4124 560459.3926 3.9965 4.0264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9960000 WRITING VELOCITIES TO RESTART FILE AT STEP 9960000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9960000 WRITING COORDINATES TO RESTART FILE AT STEP 9960000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 25922.8 LDB: ============== END OF LOAD BALANCING =============== 25922.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25922.8 LDB: ============= START OF LOAD BALANCING ============== 25923.1 LDB: Largest compute 5841 load 0.024188 is 20.3% of average load 0.119170 LDB: Average compute 0.001345 is 1.1% of average load 0.119170 LDB: TIME 25923.1 LOAD: AVG 0.11917 MAX 0.162093 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.809 MB LDB: TIME 25923.1 LOAD: AVG 0.11917 MAX 0.162093 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.887 MB LDB: TIME 25923.1 LOAD: AVG 0.11917 MAX 0.162093 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.887 MB LDB: ============== END OF LOAD BALANCING =============== 25923.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25923.1 PRESSURE: 9961000 -183.309 -15.8613 -128.27 -15.8625 -67.6206 -15.0401 -128.272 -15.0426 -20.2432 GPRESSURE: 9961000 -152.712 -64.1725 -226.588 5.05645 -77.4768 -6.48405 -33.4393 -55.0111 62.5405 PRESSAVG: 9961000 12.5736 -0.921158 23.9723 -0.921132 -14.7515 -22.5977 23.9723 -22.5976 -7.28593 GPRESSAVG: 9961000 12.3499 -0.88269 24.1512 -0.987307 -15.1676 -22.1285 23.8122 -22.522 -6.90688 TIMING: 9961000 CPU: 25921.3, 0.00341215/step Wall: 25921.3, 0.00341215/step, 0.036965 hours remaining, 211.554688 MB of memory in use. ENERGY: 9961000 625.8604 1799.9019 1752.4907 102.0292 -212284.9097 18054.2489 0.0000 0.0000 34422.5452 -155527.8335 298.5302 -189950.3786 -155428.7741 299.4079 -90.3910 -55.8827 561725.1152 -3.1546 -3.2415 PRESSURE: 9962000 -209.914 -15.9306 124.417 -15.9311 -102.211 -81.8433 124.417 -81.844 -7.66086 GPRESSURE: 9962000 -176.198 -59.3125 142.525 39.7403 -106.578 -73.9016 127.006 -24.9432 59.5609 PRESSAVG: 9962000 16.143 -8.45333 21.9008 -8.45335 9.80762 39.5071 21.9009 39.5072 -0.0649066 GPRESSAVG: 9962000 16.3065 -8.17422 21.9555 -8.60145 9.9195 39.586 21.4453 39.3899 -0.464983 TIMING: 9962000 CPU: 25923.9, 0.00256636/step Wall: 25923.9, 0.00256636/step, 0.0270894 hours remaining, 211.554688 MB of memory in use. ENERGY: 9962000 615.2791 1794.1770 1731.5855 109.3248 -212269.2196 18183.8536 0.0000 0.0000 34322.7637 -155512.2358 297.6648 -189834.9995 -155416.7702 298.7716 -106.5954 -74.4052 561347.6404 8.6286 8.5870 PRESSURE: 9963000 -243.794 -110.349 26.3219 -110.35 180.305 131.142 26.3212 131.141 -128.057 GPRESSURE: 9963000 -180.654 -81.0895 -14.2879 -112.045 230.827 185.893 73.2139 97.9846 -135.011 PRESSAVG: 9963000 7.15918 6.62008 -18.4308 6.62008 22.6475 21.4303 -18.4308 21.4302 -2.73628 GPRESSAVG: 9963000 7.03429 6.1698 -18.4415 7.07336 22.8643 21.5251 -18.3431 21.2656 -2.97896 TIMING: 9963000 CPU: 25926.5, 0.00256989/step Wall: 25926.5, 0.00256989/step, 0.0264127 hours remaining, 211.554688 MB of memory in use. ENERGY: 9963000 620.0211 1779.2690 1721.7002 106.3424 -212240.1365 18242.8129 0.0000 0.0000 34483.9424 -155286.0485 299.0626 -189769.9909 -155192.4465 299.5996 -63.8484 -28.2792 561513.8996 9.0235 8.9732 PRESSURE: 9964000 186.448 88.448 -19.2798 88.449 -202.134 184.827 -19.2801 184.828 -89.215 GPRESSURE: 9964000 226.539 36.8849 6.39254 184.952 -191.455 184.037 -4.33656 141.802 -43.1208 PRESSAVG: 9964000 -1.86487 16.4336 -13.1946 16.4335 12.6423 -4.67797 -13.1946 -4.67794 2.54124 GPRESSAVG: 9964000 -1.95587 16.7441 -13.5518 16.2215 12.5157 -5.25227 -13.3655 -4.1159 2.85988 TIMING: 9964000 CPU: 25929, 0.00256166/step Wall: 25929, 0.00256166/step, 0.0256166 hours remaining, 211.554688 MB of memory in use. ENERGY: 9964000 602.2657 1831.4645 1717.7564 100.4012 -212448.2951 18226.8685 0.0000 0.0000 34605.6872 -155363.8516 300.1185 -189969.5388 -155270.6707 299.5060 -34.9671 -2.6787 561211.2552 4.4396 4.4732 LDB: ============= START OF LOAD BALANCING ============== 25933.1 LDB: ============== END OF LOAD BALANCING =============== 25933.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25933.1 LDB: ============= START OF LOAD BALANCING ============== 25933.3 LDB: Largest compute 5841 load 0.024256 is 20.3% of average load 0.119241 LDB: Average compute 0.001350 is 1.1% of average load 0.119241 LDB: TIME 25933.3 LOAD: AVG 0.119241 MAX 0.162346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 25933.3 LOAD: AVG 0.119241 MAX 0.162346 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 25933.3 LOAD: AVG 0.119241 MAX 0.162346 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: ============== END OF LOAD BALANCING =============== 25933.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25933.3 PRESSURE: 9965000 51.6824 34.4647 22.0076 34.465 -5.12977 4.23409 22.0075 4.23484 -6.83143 GPRESSURE: 9965000 86.3704 20.054 62.5813 -30.0408 -0.945056 -71.73 -33.84 96.2557 54.478 PRESSAVG: 9965000 -17.9917 -12.1555 -28.6962 -12.1554 32.1795 -2.54595 -28.6962 -2.54594 -16.3332 GPRESSAVG: 9965000 -17.713 -12.4044 -28.4937 -12.2273 32.1757 -2.49613 -28.2085 -2.53383 -16.2876 TIMING: 9965000 CPU: 25931.6, 0.00257837/step Wall: 25931.6, 0.00257837/step, 0.0250675 hours remaining, 211.554688 MB of memory in use. ENERGY: 9965000 574.8163 1732.9115 1765.8170 101.5336 -212567.9434 18264.6631 0.0000 0.0000 34543.4495 -155584.7524 299.5787 -190128.2019 -155487.9898 298.8447 13.2404 46.6344 560931.7928 -0.7151 -0.6083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9965000 WRITING COORDINATES TO DCD FILE MD.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 155.616 226.452 42.1392 226.452 21.095 57.7698 42.1385 57.7708 4.31263 GPRESSURE: 9966000 251.31 200.896 79.2286 239.389 3.6176 110.753 -2.48561 4.42592 25.2938 PRESSAVG: 9966000 12.2153 10.1168 23.8512 10.1168 -8.6955 -13.4677 23.8512 -13.4677 -7.3773 GPRESSAVG: 9966000 12.1664 10.033 23.898 10.3202 -8.47166 -13.3076 23.4298 -13.6807 -7.24266 TIMING: 9966000 CPU: 25934.2, 0.00258004/step Wall: 25934.2, 0.00258004/step, 0.024367 hours remaining, 211.757812 MB of memory in use. ENERGY: 9966000 583.3219 1792.3378 1716.6719 105.4619 -212539.5864 18326.4040 0.0000 0.0000 34665.9287 -155349.4601 300.6409 -190015.3888 -155251.5487 298.5866 60.3411 93.4073 561346.4242 -1.2858 -1.1826 PRESSURE: 9967000 -165.05 -25.2933 62.6299 -25.2937 -17.8798 -199.63 62.6312 -199.629 -113.564 GPRESSURE: 9967000 -121.758 -93.675 117.849 -35.3851 -5.7399 -232.753 44.9352 -203.037 -50.0005 PRESSAVG: 9967000 2.4835 -8.38974 11.1026 -8.38974 -9.89822 -35.096 11.1026 -35.096 12.7875 GPRESSAVG: 9967000 2.62568 -8.39504 11.5711 -8.83442 -10.1005 -35.5 10.7671 -34.5825 12.8301 TIMING: 9967000 CPU: 25936.8, 0.00256395/step Wall: 25936.8, 0.00256395/step, 0.0235028 hours remaining, 211.757812 MB of memory in use. ENERGY: 9967000 581.5259 1793.6759 1754.3006 104.2722 -212223.6565 18102.9437 0.0000 0.0000 34550.9369 -155336.0014 299.6436 -189886.9383 -155233.5357 299.5534 -98.8312 -59.1661 561845.1853 1.7909 1.7851 PRESSURE: 9968000 -157.889 71.6535 110.192 71.6527 -170.987 16.4289 110.191 16.4311 -260.558 GPRESSURE: 9968000 -99.8184 100.143 129.423 46.7858 -142.305 11.5554 86.4516 21.9967 -234.775 PRESSAVG: 9968000 -2.62866 28.5737 -23.7439 28.5738 -9.1079 -15.6585 -23.7439 -15.6585 17.4135 GPRESSAVG: 9968000 -2.71242 28.8564 -24.281 28.1663 -8.95775 -15.5305 -23.2075 -15.9555 17.3418 TIMING: 9968000 CPU: 25939.3, 0.00256526/step Wall: 25939.3, 0.00256526/step, 0.0228023 hours remaining, 211.757812 MB of memory in use. ENERGY: 9968000 593.7509 1803.2758 1750.4041 101.3609 -211938.4773 17979.8102 0.0000 0.0000 34498.2310 -155211.6444 299.1865 -189709.8754 -155118.8347 299.7053 -196.4779 -158.9663 562704.0183 1.8923 1.8905 LDB: ============= START OF LOAD BALANCING ============== 25943.4 LDB: ============== END OF LOAD BALANCING =============== 25943.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25943.4 LDB: ============= START OF LOAD BALANCING ============== 25943.6 LDB: Largest compute 5841 load 0.024273 is 20.4% of average load 0.119189 LDB: Average compute 0.001348 is 1.1% of average load 0.119189 LDB: TIME 25943.6 LOAD: AVG 0.119189 MAX 0.163677 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.383 MB LDB: TIME 25943.6 LOAD: AVG 0.119189 MAX 0.163677 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.582 MB LDB: TIME 25943.6 LOAD: AVG 0.119189 MAX 0.163677 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.582 MB LDB: ============== END OF LOAD BALANCING =============== 25943.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25943.6 PRESSURE: 9969000 -6.73111 -33.6219 -80.4031 -33.622 26.0078 84.6166 -80.4027 84.6161 -67.8431 GPRESSURE: 9969000 45.6563 -3.78371 16.9725 -49.6264 20.8736 96.5808 -70.9045 53.3834 -16.5113 PRESSAVG: 9969000 -2.86073 -16.5149 -18.8332 -16.5149 20.352 10.5602 -18.8332 10.5603 -23.3111 GPRESSAVG: 9969000 -2.67368 -16.6705 -18.5876 -15.946 20.1981 10.9378 -19.066 10.562 -23.5446 TIMING: 9969000 CPU: 25941.9, 0.00257885/step Wall: 25941.9, 0.00257885/step, 0.0222068 hours remaining, 213.097656 MB of memory in use. ENERGY: 9969000 601.9627 1865.7124 1748.5338 118.4833 -212233.0755 18324.7168 0.0000 0.0000 34561.1313 -155012.5352 299.7321 -189573.6665 -154928.5502 300.1579 -16.1888 16.6729 564146.1210 -1.9399 -2.0067 PRESSURE: 9970000 -97.7163 39.2262 145.943 39.2257 94.178 72.4015 145.943 72.4011 -33.131 GPRESSURE: 9970000 -43.7178 90.8461 155.655 36.052 130.968 50.4205 123.413 33.2537 -17.3745 PRESSAVG: 9970000 40.2785 -10.9997 13.573 -10.9997 -27.5667 -14.7012 13.5729 -14.7012 9.91144 GPRESSAVG: 9970000 40.0082 -11.4487 13.6982 -10.8409 -27.5664 -14.9372 13.6722 -14.6646 10.009 TIMING: 9970000 CPU: 25944.5, 0.00257147/step Wall: 25944.5, 0.00257147/step, 0.0214289 hours remaining, 213.238281 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: 9970000 597.5707 1796.1890 1750.6899 109.8960 -212178.8493 18261.3719 0.0000 0.0000 34720.3500 -154942.7818 301.1129 -189663.1318 -154856.2294 300.1895 -12.2231 23.2917 563344.3148 7.5411 7.4836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9970000 WRITING COORDINATES TO DCD FILE MD.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 137.813 48.1022 -86.0822 48.1019 -19.5428 11.9685 -86.0828 11.9684 31.2297 GPRESSURE: 9971000 198.107 32.7619 -28.6516 64.1183 -16.9527 -109.283 -65.3267 31.4599 54.9885 PRESSAVG: 9971000 14.9578 -2.06124 36.9339 -2.06121 6.92556 -28.5638 36.9339 -28.5638 0.254167 GPRESSAVG: 9971000 14.631 -1.74327 36.6475 -2.20955 6.70615 -28.8121 36.8348 -28.7713 0.575622 TIMING: 9971000 CPU: 25947.1, 0.00261631/step Wall: 25947.1, 0.00261631/step, 0.0210758 hours remaining, 213.363281 MB of memory in use. ENERGY: 9971000 604.9983 1775.6414 1742.5372 118.9835 -212642.3065 18505.0999 0.0000 0.0000 34656.2594 -155238.7866 300.5571 -189895.0461 -155142.7872 300.5958 49.8331 78.7143 563570.2013 7.3792 7.3042 PRESSURE: 9972000 -14.7644 -28.1398 -18.1901 -28.1405 -292.527 14.4354 -18.19 14.438 15.2149 GPRESSURE: 9972000 3.07096 80.4671 -44.4467 -73.768 -250.426 1.45093 -150.813 -30.1514 48.4308 PRESSAVG: 9972000 -38.3352 2.33668 -28.0844 2.33667 34.6805 8.95285 -28.0844 8.95286 5.88266 GPRESSAVG: 9972000 -38.1177 2.05788 -28.249 2.05893 34.7629 9.42518 -28.211 8.89567 5.5279 TIMING: 9972000 CPU: 25949.7, 0.00256924/step Wall: 25949.7, 0.00256924/step, 0.019983 hours remaining, 213.363281 MB of memory in use. ENERGY: 9972000 572.5175 1844.2090 1762.4406 105.7492 -212462.4213 18147.9284 0.0000 0.0000 34649.7388 -155379.8378 300.5005 -190029.5765 -155292.0065 299.6265 -97.3588 -66.3080 561512.1010 0.7426 0.7244 LDB: ============= START OF LOAD BALANCING ============== 25953.7 LDB: ============== END OF LOAD BALANCING =============== 25953.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25953.7 LDB: ============= START OF LOAD BALANCING ============== 25954 LDB: Largest compute 5841 load 0.024030 is 20.2% of average load 0.119104 LDB: Average compute 0.001348 is 1.1% of average load 0.119104 LDB: TIME 25954 LOAD: AVG 0.119104 MAX 0.163913 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.551 MB LDB: TIME 25954 LOAD: AVG 0.119104 MAX 0.163913 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 25954 LOAD: AVG 0.119104 MAX 0.163913 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: ============== END OF LOAD BALANCING =============== 25954 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25954 PRESSURE: 9973000 -249.546 71.7971 46.4034 71.7961 -266.718 190.089 46.4045 190.089 -191.429 GPRESSURE: 9973000 -220.348 77.6991 62.9196 76.227 -202.233 90.2907 66.6253 214.316 -171.385 PRESSAVG: 9973000 14.5094 -17.4977 -51.6898 -17.4977 19.9075 10.0392 -51.6898 10.0392 -18.4858 GPRESSAVG: 9973000 14.8387 -17.1832 -51.4784 -17.1036 20.0466 10.2804 -51.5002 10.0554 -18.8725 TIMING: 9973000 CPU: 25952.3, 0.00258704/step Wall: 25952.3, 0.00258704/step, 0.0194028 hours remaining, 211.550781 MB of memory in use. ENERGY: 9973000 603.1149 1817.9158 1721.7763 99.4463 -211720.8292 17808.0083 0.0000 0.0000 34248.2725 -155422.2951 297.0188 -189670.5676 -155330.9592 300.0914 -235.8978 -197.9885 561408.9408 5.3104 5.3376 PRESSURE: 9974000 -231.025 146.301 -24.5415 146.302 -64.2079 175.322 -24.5413 175.321 -143.418 GPRESSURE: 9974000 -189.637 94.7111 -64.0485 190.583 -44.3931 186.886 7.73893 141.364 -97.4111 PRESSAVG: 9974000 14.6008 -18.1215 7.36291 -18.1215 -11.4871 -0.158812 7.3629 -0.158828 -6.89586 GPRESSAVG: 9974000 14.1819 -18.2469 7.24874 -17.7508 -11.5507 -0.578296 7.23252 0.178141 -6.76982 TIMING: 9974000 CPU: 25954.8, 0.00256245/step Wall: 25954.8, 0.00256245/step, 0.0185066 hours remaining, 211.691406 MB of memory in use. ENERGY: 9974000 623.0161 1788.8344 1708.0259 101.6464 -212321.3970 18159.7768 0.0000 0.0000 34299.0877 -155641.0097 297.4595 -189940.0973 -155542.9718 298.9606 -146.2170 -110.4804 561710.7082 -1.2607 -1.3795 PRESSURE: 9975000 -209.045 -73.0726 95.8296 -73.0724 102.877 143.401 95.8288 143.4 90.8251 GPRESSURE: 9975000 -197.312 -53.5708 143.287 -117.012 131.3 89.1011 144.331 187.298 147.535 PRESSAVG: 9975000 19.101 -41.0533 0.300479 -41.0534 3.95401 -7.32632 0.300475 -7.32633 7.07408 GPRESSAVG: 9975000 19.1459 -41.0387 -0.00889615 -41.3523 3.95876 -7.34029 0.315797 -7.15654 6.98945 TIMING: 9975000 CPU: 25957.4, 0.00256606/step Wall: 25957.4, 0.00256606/step, 0.0178199 hours remaining, 211.691406 MB of memory in use. ENERGY: 9975000 592.3017 1772.1617 1740.9309 94.9348 -212563.9716 18330.5219 0.0000 0.0000 34360.7042 -155672.4164 297.9938 -190033.1206 -155566.6959 298.1848 -5.1146 27.1746 561195.7472 10.0430 10.0314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9975000 WRITING COORDINATES TO DCD FILE MD.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 -220.983 -222.909 -103.142 -222.91 -267.979 -71.5209 -103.142 -71.522 -74.4562 GPRESSURE: 9976000 -181.33 -204.006 -74.0958 -274.579 -216.987 -87.8052 -111.757 -68.4454 -69.1066 PRESSAVG: 9976000 -6.92874 -3.84115 -0.123873 -3.84112 20.2853 32.574 -0.123871 32.574 -13.7343 GPRESSAVG: 9976000 -7.07207 -3.43546 -0.117905 -4.08424 20.2732 32.536 -0.0489868 32.6449 -13.5364 TIMING: 9976000 CPU: 25960, 0.00259468/step Wall: 25960, 0.00259468/step, 0.0172979 hours remaining, 211.691406 MB of memory in use. ENERGY: 9976000 581.1053 1810.3961 1750.9124 98.9880 -212378.8619 18122.2541 0.0000 0.0000 34571.4104 -155443.7956 299.8212 -190015.2059 -155345.1614 298.7912 -187.8060 -155.8080 562091.9979 -0.1259 -0.1118 LDB: ============= START OF LOAD BALANCING ============== 25964 LDB: ============== END OF LOAD BALANCING =============== 25964 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25964 LDB: ============= START OF LOAD BALANCING ============== 25964.3 LDB: Largest compute 5841 load 0.023796 is 20.0% of average load 0.119252 LDB: Average compute 0.001343 is 1.1% of average load 0.119252 LDB: TIME 25964.3 LOAD: AVG 0.119252 MAX 0.164503 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.043 MB LDB: TIME 25964.3 LOAD: AVG 0.119252 MAX 0.164503 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.047 MB LDB: TIME 25964.3 LOAD: AVG 0.119252 MAX 0.164503 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.047 MB LDB: ============== END OF LOAD BALANCING =============== 25964.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25964.3 PRESSURE: 9977000 -29.3882 -23.5084 99.1008 -23.508 201.726 -190.157 99.1011 -190.157 110.25 GPRESSURE: 9977000 30.304 -171.77 105.37 17.5287 263.39 -83.3366 38.9302 -236.906 80.198 PRESSAVG: 9977000 19.0878 -16.6209 -23.71 -16.6209 -17.6914 -24.8679 -23.71 -24.8679 20.0846 GPRESSAVG: 9977000 19.2945 -17.046 -23.4759 -16.1011 -17.7823 -24.7338 -23.9521 -25.1276 19.9779 TIMING: 9977000 CPU: 25962.6, 0.0025803/step Wall: 25962.6, 0.0025803/step, 0.0164852 hours remaining, 211.296875 MB of memory in use. ENERGY: 9977000 598.7742 1789.5511 1735.8210 96.4813 -212748.2948 18570.8762 0.0000 0.0000 34528.7536 -155428.0373 299.4513 -189956.7909 -155331.9242 299.3550 94.1961 124.6306 562496.0281 7.1603 7.1634 PRESSURE: 9978000 163.356 -96.3307 244.035 -96.3313 -65.1129 168.062 244.035 168.063 85.4971 GPRESSURE: 9978000 195.377 -14.4723 217.96 -71.9256 -40.5222 138.419 273.935 208.562 133.115 PRESSAVG: 9978000 43.2987 -15.1128 -15.958 -15.1127 5.65996 20.1984 -15.958 20.1984 -40.7691 GPRESSAVG: 9978000 43.3052 -14.8751 -16.2463 -15.5996 5.70721 20.0722 -15.5632 20.1063 -40.5486 TIMING: 9978000 CPU: 25965.1, 0.00255805/step Wall: 25965.1, 0.00255805/step, 0.0156326 hours remaining, 211.296875 MB of memory in use. ENERGY: 9978000 608.1839 1762.4033 1756.6902 105.7469 -212631.9205 18499.9329 0.0000 0.0000 34553.9493 -155345.0139 299.6698 -189898.9632 -155256.5691 298.8792 61.2467 95.9901 561913.3992 2.7298 2.8213 PRESSURE: 9979000 -174.725 -71.128 -31.5275 -71.1282 102.365 -88.7308 -31.5268 -88.7307 -272.557 GPRESSURE: 9979000 -194.973 -78.3783 -120.275 -58.7316 167.936 -18.4722 -10.4629 -143.265 -222.025 PRESSAVG: 9979000 64.8288 -5.98917 -9.68059 -5.98913 -18.3179 -5.4915 -9.68057 -5.49145 -45.6907 GPRESSAVG: 9979000 64.7749 -6.39557 -9.54299 -5.27297 -18.0889 -5.64745 -10.1725 -5.19265 -45.7377 TIMING: 9979000 CPU: 25967.7, 0.00256154/step Wall: 25967.7, 0.00256154/step, 0.0149423 hours remaining, 211.296875 MB of memory in use. ENERGY: 9979000 601.1056 1758.2934 1734.4335 97.5732 -211949.9027 17821.4989 0.0000 0.0000 34429.5234 -155507.4747 298.5907 -189936.9981 -155409.7966 299.2706 -114.9721 -83.0208 560342.4608 0.2734 0.3161 PRESSURE: 9980000 172.821 126.242 1.17242 126.24 -26.1402 115.941 1.17222 115.94 -58.9182 GPRESSURE: 9980000 183.743 86.7004 39.8685 150.592 21.0411 123.685 10.2195 114.512 -19.4508 PRESSAVG: 9980000 18.1411 -11.1992 -3.39621 -11.1992 8.57115 8.89897 -3.39618 8.89898 -12.502 GPRESSAVG: 9980000 18.2696 -10.8589 -3.22728 -11.7785 8.27918 9.44947 -3.21612 8.44423 -12.2171 TIMING: 9980000 CPU: 25970.2, 0.00255471/step Wall: 25970.2, 0.00255471/step, 0.0141928 hours remaining, 211.296875 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: 9980000 600.4064 1787.9436 1700.3936 93.1620 -212362.3766 18190.0596 0.0000 0.0000 34375.7736 -155614.6379 298.1245 -189990.4115 -155516.6959 298.6207 29.2542 61.7777 559624.6830 4.7367 4.7772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9980000 WRITING VELOCITIES TO RESTART FILE AT STEP 9980000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9980000 WRITING COORDINATES TO RESTART FILE AT STEP 9980000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 25974.3 LDB: ============== END OF LOAD BALANCING =============== 25974.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25974.3 LDB: ============= START OF LOAD BALANCING ============== 25974.5 LDB: Largest compute 5841 load 0.024585 is 20.6% of average load 0.119275 LDB: Average compute 0.001343 is 1.1% of average load 0.119275 LDB: TIME 25974.5 LOAD: AVG 0.119275 MAX 0.165025 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.84 MB LDB: TIME 25974.5 LOAD: AVG 0.119275 MAX 0.165025 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.984 MB LDB: TIME 25974.5 LOAD: AVG 0.119275 MAX 0.165025 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.984 MB LDB: ============== END OF LOAD BALANCING =============== 25974.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25974.6 PRESSURE: 9981000 -208.917 64.2889 -22.0359 64.2886 -47.2412 145.355 -22.0356 145.355 -396.986 GPRESSURE: 9981000 -141.427 100.934 -24.987 34.5497 -48.8766 164.738 -37.5874 152.247 -371.96 PRESSAVG: 9981000 19.5153 3.46848 18.219 3.46846 5.14663 35.7218 18.219 35.7219 -19.9276 GPRESSAVG: 9981000 19.3656 3.88554 17.9549 3.67756 5.1332 35.3693 18.1236 36.0072 -19.6484 TIMING: 9981000 CPU: 25972.8, 0.00258866/step Wall: 25972.8, 0.00258866/step, 0.0136624 hours remaining, 211.355469 MB of memory in use. ENERGY: 9981000 582.6164 1796.6283 1744.1978 110.3530 -212077.4035 17887.8233 0.0000 0.0000 34481.6399 -155474.1447 299.0427 -189955.7846 -155379.7393 298.3411 -217.7149 -187.4210 562348.8521 1.5781 1.6168 PRESSURE: 9982000 286.773 -23.7809 45.8555 -23.7798 70.5567 -44.8658 45.8559 -44.8654 253.362 GPRESSURE: 9982000 277.961 37.2611 -84.4624 -66.4815 150.102 -19.586 83.5662 -1.07955 268.035 PRESSAVG: 9982000 -8.90553 13.5555 -0.458987 13.5555 43.4249 -39.5844 -0.458961 -39.5844 -36.8469 GPRESSAVG: 9982000 -8.86732 13.261 -0.625907 13.7674 43.4417 -39.8877 -0.887739 -39.5801 -36.8742 TIMING: 9982000 CPU: 25975.4, 0.00256728/step Wall: 25975.4, 0.00256728/step, 0.0128364 hours remaining, 211.554688 MB of memory in use. ENERGY: 9982000 602.9000 1809.0577 1751.9911 100.2483 -212376.5018 18440.1275 0.0000 0.0000 34453.3411 -155218.8361 298.7972 -189672.1773 -155122.1555 299.9557 203.5642 232.0326 559608.9631 -0.7758 -0.7666 PRESSURE: 9983000 -37.193 44.6933 -22.5259 44.6951 -51.0041 -32.8541 -22.5258 -32.8551 -18.6026 GPRESSURE: 9983000 -10.199 93.7559 -95.2385 -59.9277 -51.0858 -3.38112 19.5221 -70.8313 58.4017 PRESSAVG: 9983000 3.98649 2.23683 -17.5703 2.23684 1.32754 -15.0218 -17.5704 -15.0219 -9.8844 GPRESSAVG: 9983000 4.03629 2.65628 -17.6273 1.90633 1.40399 -14.5035 -17.8098 -15.0451 -9.87938 TIMING: 9983000 CPU: 25977.9, 0.00256207/step Wall: 25977.9, 0.00256207/step, 0.0120987 hours remaining, 211.554688 MB of memory in use. ENERGY: 9983000 601.5648 1817.6988 1761.0151 102.3138 -212290.6152 18024.4319 0.0000 0.0000 34454.0291 -155529.5617 298.8032 -189983.5908 -155441.2626 299.0566 -35.5999 -0.9610 561376.2476 -1.5235 -1.4797 PRESSURE: 9984000 158.647 -99.7844 38.7595 -99.7845 106.14 -44.3363 38.7586 -44.3353 367.359 GPRESSURE: 9984000 219.311 -20.4392 58.1236 -76.2704 142.701 -65.6657 -54.2976 -17.4053 377.714 PRESSAVG: 9984000 18.4373 32.396 -8.72279 32.396 -28.4621 -3.76682 -8.72278 -3.76684 16.8847 GPRESSAVG: 9984000 18.1326 32.3695 -8.53207 32.6082 -28.1586 -3.13081 -8.40577 -4.23154 16.6709 TIMING: 9984000 CPU: 25980.5, 0.00255896/step Wall: 25980.5, 0.00255896/step, 0.0113731 hours remaining, 211.554688 MB of memory in use. ENERGY: 9984000 579.4680 1831.0858 1735.8736 95.5775 -212713.3145 18545.2030 0.0000 0.0000 34463.1553 -155462.9513 298.8824 -189926.1066 -155381.9416 299.3872 210.7154 246.5757 559385.9850 2.2866 2.2150 LDB: ============= START OF LOAD BALANCING ============== 25984.5 LDB: ============== END OF LOAD BALANCING =============== 25984.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25984.5 LDB: ============= START OF LOAD BALANCING ============== 25984.8 LDB: Largest compute 5841 load 0.023209 is 19.5% of average load 0.119280 LDB: Average compute 0.001334 is 1.1% of average load 0.119280 LDB: TIME 25984.8 LOAD: AVG 0.11928 MAX 0.167712 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.297 MB LDB: TIME 25984.8 LOAD: AVG 0.11928 MAX 0.167712 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: TIME 25984.8 LOAD: AVG 0.11928 MAX 0.167712 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25984.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25984.8 WRITING COORDINATES TO DCD FILE MD.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 -19.4535 -122.168 -5.85698 -122.168 -271.583 173.998 -5.85677 173.998 195.207 GPRESSURE: 9985000 60.3999 -75.1748 6.47909 -73.2143 -239.773 89.9167 -74.9484 207.977 189.756 PRESSAVG: 9985000 -2.98356 -16.9565 -29.5539 -16.9565 38.3961 21.7938 -29.5539 21.7939 -29.1814 GPRESSAVG: 9985000 -2.94864 -16.9419 -29.7046 -17.1648 38.3389 21.2257 -29.3927 22.0179 -28.9607 TIMING: 9985000 CPU: 25983.1, 0.00262727/step Wall: 25983.1, 0.00262727/step, 0.0109469 hours remaining, 212.199219 MB of memory in use. ENERGY: 9985000 617.0697 1777.2617 1770.2761 106.4482 -212258.2057 18178.2436 0.0000 0.0000 34563.6169 -155245.2895 299.7536 -189808.9064 -155136.7732 299.3941 -31.9431 3.4610 560937.3938 2.0770 2.1432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9985000 PRESSURE: 9986000 -207.023 48.6666 58.201 48.6665 60.3786 34.9689 58.2013 34.9675 5.85681 GPRESSURE: 9986000 -188.412 59.173 115.44 48.6753 52.7467 -65.9965 7.32588 81.585 95.742 PRESSAVG: 9986000 0.396643 2.4586 11.3378 2.45858 -4.26424 16.2899 11.3378 16.2899 -2.02763 GPRESSAVG: 9986000 0.841286 2.32453 11.3598 3.07564 -4.57056 16.3338 11.1259 16.1116 -2.09583 TIMING: 9986000 CPU: 25985.7, 0.00257101/step Wall: 25985.7, 0.00257101/step, 0.00999839 hours remaining, 212.199219 MB of memory in use. ENERGY: 9986000 635.9958 1746.1476 1730.6715 97.8150 -212340.3092 18434.7295 0.0000 0.0000 34619.3555 -155075.5943 300.2370 -189694.9497 -154987.7437 300.0046 -46.9293 -13.3080 564265.0518 -1.9651 -1.9417 PRESSURE: 9987000 -376.237 -20.9994 -128.864 -20.9992 82.9838 18.1309 -128.864 18.1309 -106.085 GPRESSURE: 9987000 -382.737 19.179 -103.6 23.5184 113.383 79.8887 -115.327 -60.3992 -28.3021 PRESSAVG: 9987000 -19.8947 6.43762 -25.0987 6.43763 20.3689 26.1852 -25.0987 26.1852 -11.0458 GPRESSAVG: 9987000 -19.8464 6.46246 -24.7074 6.22225 20.255 26.1581 -25.1846 26.4069 -11.124 TIMING: 9987000 CPU: 25988.3, 0.00255717/step Wall: 25988.3, 0.00255717/step, 0.00923423 hours remaining, 212.199219 MB of memory in use. ENERGY: 9987000 605.1366 1739.9221 1728.1332 103.1240 -212371.2296 18229.3309 0.0000 0.0000 34587.3346 -155378.2482 299.9593 -189965.5828 -155285.1428 299.7235 -133.1126 -99.2186 561674.7260 -3.5239 -3.5718 PRESSURE: 9988000 -128.884 -202.847 37.8279 -202.846 -37.8528 -120.085 37.8269 -120.086 -112.805 GPRESSURE: 9988000 -154.577 -161.589 65.4229 -215.429 24.379 -79.1699 -13.5119 -78.5057 -59.2347 PRESSAVG: 9988000 -11.2863 -10.0106 -22.8828 -10.0105 8.43232 -26.1249 -22.8828 -26.1249 25.5698 GPRESSAVG: 9988000 -11.6302 -9.81122 -22.8382 -10.0708 8.28969 -25.7815 -22.8289 -26.8422 25.9645 TIMING: 9988000 CPU: 25990.8, 0.0025624/step Wall: 25990.8, 0.0025624/step, 0.00854134 hours remaining, 212.199219 MB of memory in use. ENERGY: 9988000 621.1689 1817.9582 1706.8517 99.3321 -212061.8680 18071.0324 0.0000 0.0000 34546.7964 -155198.7284 299.6077 -189745.5248 -155106.7622 299.4597 -93.1806 -63.1443 561429.8334 7.5720 7.5413 LDB: ============= START OF LOAD BALANCING ============== 25994.9 LDB: ============== END OF LOAD BALANCING =============== 25994.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25994.9 LDB: ============= START OF LOAD BALANCING ============== 25995.1 LDB: Largest compute 5841 load 0.023742 is 19.9% of average load 0.119225 LDB: Average compute 0.001337 is 1.1% of average load 0.119225 LDB: TIME 25995.1 LOAD: AVG 0.119225 MAX 0.167522 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 25995.1 LOAD: AVG 0.119225 MAX 0.167522 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: TIME 25995.1 LOAD: AVG 0.119225 MAX 0.167522 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.781 MB LDB: ============== END OF LOAD BALANCING =============== 25995.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25995.1 PRESSURE: 9989000 -20.9036 -143.495 -27.99 -143.495 344.904 74.1357 -27.9883 74.1352 150.597 GPRESSURE: 9989000 32.5699 -211.486 -32.7692 -50.4457 343.038 70.0321 -43.9797 16.4491 208.73 PRESSAVG: 9989000 -27.6758 -1.71261 -27.3703 -1.71255 22.3687 14.0682 -27.3703 14.0682 16.6146 GPRESSAVG: 9989000 -27.8614 -2.42245 -27.6923 -1.57203 22.5534 14.0142 -27.2449 14.1567 16.759 TIMING: 9989000 CPU: 25993.4, 0.00257841/step Wall: 25993.4, 0.00257841/step, 0.00787848 hours remaining, 211.351562 MB of memory in use. ENERGY: 9989000 631.2318 1740.9772 1742.9032 104.7150 -212501.9189 18556.7980 0.0000 0.0000 34385.7197 -155339.5741 298.2108 -189725.2938 -155250.6540 299.4883 158.1991 194.7793 559914.9923 3.7692 3.8170 PRESSURE: 9990000 -162.415 11.2478 -29.4009 11.2478 212.364 67.5076 -29.4003 67.507 40.5847 GPRESSURE: 9990000 -105.504 -60.5501 45.7493 81.9625 250.78 51.68 18.3374 12.5659 58.414 PRESSAVG: 9990000 19.8785 -10.2716 15.8183 -10.2716 38.9212 19.2104 15.8183 19.2104 -33.0536 GPRESSAVG: 9990000 19.762 -9.96036 16.0212 -10.1719 38.9645 19.0829 15.7576 19.8793 -33.0211 TIMING: 9990000 CPU: 25996, 0.00256933/step Wall: 25996, 0.00256933/step, 0.00713702 hours remaining, 211.351562 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: 9990000 595.1878 1731.9884 1728.2694 93.3446 -212384.4861 18250.6174 0.0000 0.0000 34473.9443 -155511.1343 298.9759 -189985.0786 -155416.8685 299.0626 30.1778 67.8966 561849.1230 8.5820 8.5684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9990000 WRITING COORDINATES TO DCD FILE MD.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 -209.161 -127.043 -32.5023 -127.045 -50.9796 -78.5968 -32.5004 -78.5948 -81.2918 GPRESSURE: 9991000 -126.582 -166.962 -70.5137 -129.169 -66.3317 -43.3944 -22.1997 -4.11885 -49.6369 PRESSAVG: 9991000 13.4469 -17.1625 -5.88345 -17.1625 -18.1919 -29.539 -5.88346 -29.539 -6.63265 GPRESSAVG: 9991000 13.7785 -16.7582 -5.69453 -17.1435 -18.4509 -29.7343 -5.69305 -29.697 -6.55788 TIMING: 9991000 CPU: 25998.6, 0.00259439/step Wall: 25998.6, 0.00259439/step, 0.00648598 hours remaining, 211.476562 MB of memory in use. ENERGY: 9991000 601.2142 1777.4791 1730.1069 116.4093 -212128.7662 18118.3503 0.0000 0.0000 34676.3617 -155108.8448 300.7314 -189785.2065 -155019.3880 299.3835 -113.8109 -80.8501 561738.4097 -3.7925 -3.7434 PRESSURE: 9992000 -53.9674 -157.423 60.6433 -157.425 50.4114 104.244 60.6441 104.246 243.255 GPRESSURE: 9992000 -31.4254 -173.674 47.82 -135.393 88.6221 200.195 23.6836 -15.3715 279.117 PRESSAVG: 9992000 17.9295 2.19254 9.22826 2.19257 -2.93292 -15.1324 9.22827 -15.1324 -9.08055 GPRESSAVG: 9992000 18.1758 1.9623 9.19115 2.35301 -3.19166 -14.9375 8.74202 -15.2292 -9.025 TIMING: 9992000 CPU: 26001.1, 0.00256064/step Wall: 26001.1, 0.00256064/step, 0.0056903 hours remaining, 211.476562 MB of memory in use. ENERGY: 9992000 584.7741 1772.7234 1747.3671 107.4893 -212744.8590 18328.4688 0.0000 0.0000 34574.3311 -155629.7051 299.8465 -190204.0363 -155540.1354 299.2449 79.8997 112.1046 560674.1133 1.9720 1.9864 LDB: ============= START OF LOAD BALANCING ============== 26005.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 26005.2 LDB: =============== DONE WITH MIGRATION ================ 26005.2 LDB: ============= START OF LOAD BALANCING ============== 26005.4 LDB: Largest compute 5841 load 0.023779 is 19.9% of average load 0.119281 LDB: Average compute 0.001340 is 1.1% of average load 0.119281 LDB: TIME 26005.4 LOAD: AVG 0.119281 MAX 0.16576 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 26005.4 LOAD: AVG 0.119281 MAX 0.16576 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: TIME 26005.4 LOAD: AVG 0.119281 MAX 0.16576 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: ============== END OF LOAD BALANCING =============== 26005.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26005.4 PRESSURE: 9993000 -167.947 73.8536 21.4484 73.8538 -23.623 -5.96761 21.4486 -5.96676 -394.672 GPRESSURE: 9993000 -127.833 42.3725 2.7404 37.9123 -18.3379 52.6269 41.7008 -25.4683 -333.768 PRESSAVG: 9993000 10.7576 -14.8768 -9.33392 -14.8768 12.8013 -28.857 -9.3339 -28.857 -26.3493 GPRESSAVG: 9993000 10.4732 -14.4246 -9.26075 -15.3389 12.8728 -28.6713 -9.15472 -28.8526 -26.3603 TIMING: 9993000 CPU: 26003.7, 0.00258166/step Wall: 26003.7, 0.00258166/step, 0.0050199 hours remaining, 209.871094 MB of memory in use. ENERGY: 9993000 623.2525 1769.3967 1743.9500 104.6190 -212246.9443 18002.7859 0.0000 0.0000 34676.1203 -155326.8199 300.7293 -190002.9402 -155226.6777 298.5824 -195.4139 -159.9796 563576.0514 -0.9301 -1.0048 PRESSURE: 9994000 -223.002 24.9085 -22.2826 24.9088 -369.317 -44.5007 -22.2816 -44.5005 -131.037 GPRESSURE: 9994000 -182.276 -90.2422 35.8973 21.1887 -335.56 7.95292 -30.8821 -67.6845 -108.778 PRESSAVG: 9994000 41.2094 2.29184 17.2829 2.29186 -42.359 -11.364 17.2829 -11.364 -1.52669 GPRESSAVG: 9994000 41.411 2.13096 17.3762 2.24669 -42.368 -11.6901 17.3706 -11.2638 -1.59055 TIMING: 9994000 CPU: 26006.3, 0.00255715/step Wall: 26006.3, 0.00255715/step, 0.00426192 hours remaining, 210.070312 MB of memory in use. ENERGY: 9994000 593.1946 1776.2785 1719.4513 101.5180 -212019.8966 17799.2536 0.0000 0.0000 34588.9262 -155441.2745 299.9731 -190030.2006 -155347.8510 299.2198 -241.1186 -208.8713 561747.0403 -0.8921 -0.8492 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 9995000 WRITING COORDINATES TO RESTART FILE AT STEP 9995000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9995000 -86.5308 -318.198 95.4693 -318.197 -63.9014 14.7964 95.4682 14.7977 -119.083 GPRESSURE: 9995000 -29.3117 -336.54 145.654 -303.595 -11.2762 41.9475 137.163 37.2194 -135.329 PRESSAVG: 9995000 3.95685 5.11254 10.1664 5.11251 -13.6567 14.6755 10.1664 14.6755 10.3572 GPRESSAVG: 9995000 4.36431 5.01216 10.1605 5.36432 -13.8184 15.014 10.0497 14.5264 10.1696 TIMING: 9995000 CPU: 26008.8, 0.00257039/step Wall: 26008.8, 0.00257039/step, 0.00356998 hours remaining, 210.070312 MB of memory in use. ENERGY: 9995000 571.2694 1821.9141 1758.5348 100.3186 -212410.8805 18066.0361 0.0000 0.0000 34657.4115 -155435.3958 300.5670 -190092.8074 -155328.1532 299.2172 -89.8384 -58.6390 562290.9761 0.2191 0.2385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9995000 WRITING VELOCITIES TO RESTART FILE AT STEP 9995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9996000 -105.498 -78.1335 79.2728 -78.1332 -19.3846 5.30223 79.273 5.30183 -300.005 GPRESSURE: 9996000 -88.7975 -160.078 173.644 -96.2736 23.8423 17.2165 63.3976 -46.3812 -253.889 PRESSAVG: 9996000 -11.0032 9.73378 22.0148 9.73374 17.0963 17.8797 22.0148 17.8797 -8.81902 GPRESSAVG: 9996000 -11.0258 9.73691 21.5013 9.69523 16.9841 17.218 22.4123 18.3019 -8.69716 TIMING: 9996000 CPU: 26011.4, 0.00257617/step Wall: 26011.4, 0.00257617/step, 0.00286241 hours remaining, 210.070312 MB of memory in use. ENERGY: 9996000 664.6274 1808.1867 1730.9812 109.5598 -212199.2145 18086.9901 0.0000 0.0000 34530.0897 -155268.7796 299.4628 -189798.8693 -155173.8707 299.3696 -141.6293 -106.2815 562474.2861 -0.9086 -0.9129 LDB: ============= START OF LOAD BALANCING ============== 26015.4 LDB: ============== END OF LOAD BALANCING =============== 26015.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26015.5 LDB: ============= START OF LOAD BALANCING ============== 26015.7 LDB: Largest compute 5841 load 0.023961 is 20.1% of average load 0.119258 LDB: Average compute 0.001339 is 1.1% of average load 0.119258 LDB: TIME 26015.7 LOAD: AVG 0.119258 MAX 0.16752 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 26015.7 LOAD: AVG 0.119258 MAX 0.16752 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: TIME 26015.7 LOAD: AVG 0.119258 MAX 0.16752 PROXIES: TOTAL 1088 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26015.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26015.7 PRESSURE: 9997000 195.045 -45.8157 20.4084 -45.8169 -146.486 -168.181 20.4078 -168.178 89.3978 GPRESSURE: 9997000 241.619 -12.2715 -100.246 -30.7543 -78.7025 -93.3621 106.746 -255.178 85.3922 PRESSAVG: 9997000 -14.847 -3.46363 14.8029 -3.46363 24.5951 3.88284 14.8029 3.88282 -12.3441 GPRESSAVG: 9997000 -15.1918 -3.38623 14.8038 -3.41741 24.8829 4.2126 14.6123 3.70729 -12.438 TIMING: 9997000 CPU: 26014, 0.00257998/step Wall: 26014, 0.00257998/step, 0.00214998 hours remaining, 211.921875 MB of memory in use. ENERGY: 9997000 561.3835 1771.5479 1735.4099 103.1714 -212797.4199 18514.0125 0.0000 0.0000 34546.0677 -155565.8270 299.6014 -190111.8948 -155468.8470 299.1448 45.9858 82.7697 560966.8670 -0.8653 -0.9156 PRESSURE: 9998000 52.1761 22.236 -55.0577 22.2369 172.819 12.5877 -55.0579 12.5865 -203.448 GPRESSURE: 9998000 120.76 79.5518 -37.3086 34.4014 236.436 -20.7343 -126.069 39.3715 -233.277 PRESSAVG: 9998000 -3.88119 5.00766 -21.0336 5.00769 -2.90959 -19.4322 -21.0336 -19.4322 3.14981 GPRESSAVG: 9998000 -3.67513 5.14237 -20.4689 4.77426 -3.01501 -19.6831 -21.1958 -19.2663 3.31381 TIMING: 9998000 CPU: 26016.6, 0.00255704/step Wall: 26016.6, 0.00255704/step, 0.00142058 hours remaining, 212.125000 MB of memory in use. ENERGY: 9998000 628.2669 1799.9026 1721.9792 99.2565 -212384.1675 18140.6683 0.0000 0.0000 34330.4907 -155663.6033 297.7318 -189994.0940 -155575.8107 298.8583 7.1825 41.3066 562976.4747 -1.2137 -1.1254 PRESSURE: 9999000 14.3529 134.61 -183.414 134.61 -19.6818 93.3929 -183.414 93.3949 -144.499 GPRESSURE: 9999000 60.9089 152.162 -156.481 84.5241 -6.52603 72.4805 -137.659 -19.6506 -99.2622 PRESSAVG: 9999000 -22.3623 15.1444 -4.9604 15.1443 20.8718 -14.4996 -4.96041 -14.4996 6.534 GPRESSAVG: 9999000 -22.4273 15.0348 -4.97375 15.0855 20.9727 -14.3229 -5.09683 -15.1042 6.44226 TIMING: 9999000 CPU: 26019.1, 0.00256021/step Wall: 26019.1, 0.00256021/step, 0.00071117 hours remaining, 212.125000 MB of memory in use. ENERGY: 9999000 613.8398 1840.2389 1723.8513 106.9226 -213047.5767 18422.2148 0.0000 0.0000 34556.0287 -155784.4805 299.6878 -190340.5092 -155700.6515 298.9932 -49.9428 -14.9598 560931.4715 1.6812 1.6626 PRESSURE: 10000000 -224.558 -47.4321 -31.8768 -47.4316 91.8626 -81.9318 -31.876 -81.9325 -406.535 GPRESSURE: 10000000 -204.414 -62.2678 -98.6136 5.92302 59.0506 -150.291 -1.55335 -164.256 -305.449 PRESSAVG: 10000000 -23.3297 -7.99342 -42.987 -7.99344 14.2702 -25.3542 -42.987 -25.3541 13.098 GPRESSAVG: 10000000 -23.5271 -8.17608 -43.0186 -7.43337 14.4216 -25.8961 -42.8223 -25.0212 13.309 TIMING: 10000000 CPU: 26021.7, 0.00256424/step Wall: 26021.7, 0.00256424/step, 0 hours remaining, 212.125000 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: 10000000 606.8427 1794.9955 1752.4339 108.8451 -212390.2689 17986.9675 0.0000 0.0000 34475.8678 -155664.3163 298.9926 -190140.1842 -155574.4515 298.6825 -179.7437 -150.2707 559924.7485 1.3461 1.4012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000000 WRITING COORDINATES TO DCD FILE MD.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.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 10000000 ==================================================== WallClock: 26025.728516 CPUTime: 26025.728516 Memory: 212.222656 MB [Partition 0][Node 0] End of program Application 48717370 resources: utime ~4085884s, stime ~65854s, Rss ~221304, inblocks ~411278, outblocks ~14102641